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_N 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 0.000 176.567 176.600 -0.055 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 V N 4.432 124.241 119.914 -0.174 0.000 2.546 2 V HA 0.445 4.565 4.120 0.000 0.000 0.284 2 V C 0.246 176.166 176.094 -0.291 0.000 1.050 2 V CA -0.010 62.089 62.300 -0.336 0.000 0.981 2 V CB 1.260 32.470 31.823 -1.021 0.000 0.990 2 V HN 0.618 nan 8.190 nan 0.000 0.474 3 Q N 3.933 123.668 119.800 -0.108 0.000 2.386 3 Q HA 0.712 5.052 4.340 0.000 0.000 0.274 3 Q C -2.198 173.827 176.000 0.042 0.000 1.011 3 Q CA -1.021 54.764 55.803 -0.031 0.000 0.867 3 Q CB 1.970 30.708 28.738 0.000 0.000 1.409 3 Q HN 0.406 nan 8.270 nan 0.000 0.395 4 L N 1.598 122.856 121.223 0.058 0.000 2.329 4 L HA 0.718 5.058 4.340 0.000 0.000 0.279 4 L C -0.993 175.895 176.870 0.029 0.000 1.014 4 L CA -0.681 54.182 54.840 0.039 0.000 0.814 4 L CB 2.263 44.345 42.059 0.038 0.000 1.257 4 L HN 0.664 nan 8.230 nan 0.000 0.424 5 V N 2.354 122.264 119.914 -0.008 0.000 2.577 5 V HA 0.509 4.629 4.120 0.000 0.000 0.303 5 V C -0.415 175.686 176.094 0.012 0.000 1.042 5 V CA -0.831 61.476 62.300 0.011 0.000 0.872 5 V CB 1.800 33.621 31.823 -0.004 0.000 0.998 5 V HN 0.702 nan 8.190 nan 0.000 0.423 6 E N 2.188 122.425 120.200 0.062 0.000 2.232 6 E HA 0.870 5.220 4.350 0.000 0.000 0.264 6 E C -0.452 176.201 176.600 0.088 0.000 0.973 6 E CA -0.459 56.007 56.400 0.109 0.000 0.849 6 E CB 2.127 31.941 29.700 0.190 0.000 1.198 6 E HN 0.894 nan 8.360 nan 0.000 0.407 7 S N -0.861 114.897 115.700 0.097 0.000 2.587 7 S HA 0.661 5.131 4.470 0.000 0.000 0.269 7 S C 0.430 175.053 174.600 0.039 0.000 1.154 7 S CA -0.442 57.790 58.200 0.053 0.000 0.824 7 S CB 1.397 64.619 63.200 0.036 0.000 1.118 7 S HN 0.972 nan 8.310 nan 0.000 0.462 8 G N -0.344 108.458 108.800 0.003 0.000 2.176 8 G HA2 0.052 4.012 3.960 0.000 0.000 0.232 8 G HA3 0.052 4.012 3.960 0.000 0.000 0.232 8 G C 0.661 175.523 174.900 -0.064 0.000 0.986 8 G CA 0.138 45.222 45.100 -0.027 0.000 0.643 8 G HN 1.614 nan 8.290 nan 0.000 0.522 9 G N -0.430 108.336 108.800 -0.057 0.000 2.606 9 G HA2 0.752 4.712 3.960 0.000 0.000 0.252 9 G HA3 0.752 4.712 3.960 0.000 0.000 0.252 9 G C 0.651 175.508 174.900 -0.072 0.000 1.206 9 G CA 1.003 46.055 45.100 -0.080 0.000 0.861 9 G HN 1.685 nan 8.290 nan 0.000 0.561 10 G N -0.919 107.837 108.800 -0.073 0.000 2.404 10 G HA2 0.307 4.267 3.960 0.000 0.000 0.253 10 G HA3 0.307 4.267 3.960 0.000 0.000 0.253 10 G C -1.361 173.514 174.900 -0.041 0.000 1.253 10 G CA -0.806 44.257 45.100 -0.063 0.000 0.917 10 G HN 0.839 nan 8.290 nan 0.000 0.480 11 L N 1.112 122.327 121.223 -0.013 0.000 2.292 11 L HA 0.708 5.048 4.340 0.000 0.000 0.284 11 L C -0.177 176.713 176.870 0.033 0.000 1.065 11 L CA -0.852 54.011 54.840 0.038 0.000 0.806 11 L CB 1.177 43.296 42.059 0.101 0.000 1.175 11 L HN 0.750 nan 8.230 nan 0.000 0.431 12 V N 1.642 121.582 119.914 0.042 0.000 2.851 12 V HA 0.403 4.523 4.120 0.000 0.000 0.307 12 V C -0.645 175.475 176.094 0.042 0.000 1.129 12 V CA -1.104 61.210 62.300 0.023 0.000 0.932 12 V CB 1.641 33.453 31.823 -0.017 0.000 1.024 12 V HN 0.700 nan 8.190 nan 0.000 0.426 13 Q N 2.537 122.357 119.800 0.033 0.000 2.364 13 Q HA 0.311 4.651 4.340 0.000 0.000 0.267 13 Q C -2.406 173.610 176.000 0.027 0.000 0.999 13 Q CA -1.365 54.459 55.803 0.034 0.000 0.886 13 Q CB 0.866 29.617 28.738 0.022 0.000 1.243 13 Q HN 0.534 nan 8.270 nan 0.000 0.415 14 P HA -0.106 nan 4.420 nan 0.000 0.266 14 P C 0.659 177.970 177.300 0.019 0.000 1.186 14 P CA 1.085 64.203 63.100 0.030 0.000 0.767 14 P CB 0.276 31.995 31.700 0.032 0.000 0.820 15 G N 1.102 109.914 108.800 0.019 0.000 2.184 15 G HA2 -0.186 3.774 3.960 0.000 0.000 0.264 15 G HA3 -0.186 3.774 3.960 0.000 0.000 0.264 15 G C 0.647 175.546 174.900 -0.001 0.000 0.975 15 G CA 0.037 45.144 45.100 0.010 0.000 0.642 15 G HN 0.911 nan 8.290 nan 0.000 0.536 16 G N -0.620 108.176 108.800 -0.006 0.000 2.547 16 G HA2 0.597 4.557 3.960 0.000 0.000 0.291 16 G HA3 0.597 4.557 3.960 0.000 0.000 0.291 16 G C 0.064 174.935 174.900 -0.048 0.000 1.211 16 G CA 0.676 45.762 45.100 -0.023 0.000 0.950 16 G HN 0.662 nan 8.290 nan 0.000 0.504 17 S N -0.979 114.680 115.700 -0.068 0.000 2.681 17 S HA 0.782 5.252 4.470 0.000 0.000 0.299 17 S C -0.895 173.624 174.600 -0.136 0.000 1.113 17 S CA -0.563 57.570 58.200 -0.110 0.000 1.013 17 S CB 1.220 64.359 63.200 -0.101 0.000 1.076 17 S HN 0.457 nan 8.310 nan 0.000 0.534 18 L N 2.214 123.317 121.223 -0.200 0.000 2.666 18 L HA 0.432 4.772 4.340 0.000 0.000 0.259 18 L C -1.400 175.300 176.870 -0.284 0.000 0.919 18 L CA -0.241 54.468 54.840 -0.219 0.000 0.927 18 L CB 1.959 43.876 42.059 -0.237 0.000 1.423 18 L HN 0.766 nan 8.230 nan 0.000 0.426 19 R N 5.128 125.497 120.500 -0.219 0.000 2.480 19 R HA 0.740 5.080 4.340 0.000 0.000 0.306 19 R C -1.747 174.456 176.300 -0.163 0.000 0.958 19 R CA -0.627 55.352 56.100 -0.203 0.000 0.861 19 R CB 1.525 31.746 30.300 -0.132 0.000 1.171 19 R HN 0.651 nan 8.270 nan 0.000 0.445 20 L N 2.788 123.885 121.223 -0.211 0.000 2.325 20 L HA 0.494 4.834 4.340 0.000 0.000 0.278 20 L C -0.438 176.489 176.870 0.095 0.000 1.023 20 L CA -0.863 53.897 54.840 -0.133 0.000 0.811 20 L CB 2.217 44.037 42.059 -0.399 0.000 1.249 20 L HN 0.658 nan 8.230 nan 0.000 0.431 21 S N 1.153 116.968 115.700 0.190 0.000 2.519 21 S HA 0.332 4.802 4.470 0.000 0.000 0.309 21 S C -0.854 173.821 174.600 0.124 0.000 1.100 21 S CA -0.578 57.712 58.200 0.150 0.000 1.059 21 S CB 1.665 64.949 63.200 0.140 0.000 1.008 21 S HN 0.677 nan 8.310 nan 0.000 0.478 22 c N 4.166 122.771 118.600 0.009 0.000 2.264 22 c HA 0.788 5.358 4.570 0.000 0.000 0.322 22 c C 0.370 174.283 174.090 -0.294 0.000 1.210 22 c CA -0.455 55.807 56.329 -0.112 0.000 1.539 22 c CB -1.437 40.923 42.510 -0.251 0.000 2.167 22 c HN 0.946 nan 8.230 nan 0.000 0.463 23 A N 5.480 128.167 122.820 -0.220 0.000 2.280 23 A HA 0.725 5.045 4.320 0.000 0.000 0.320 23 A C 0.426 177.863 177.584 -0.246 0.000 1.366 23 A CA -0.027 51.854 52.037 -0.260 0.000 0.938 23 A CB 0.256 19.163 19.000 -0.156 0.000 1.157 23 A HN 1.516 nan 8.150 nan 0.000 0.536 24 A N 2.363 124.952 122.820 -0.385 0.000 2.340 24 A HA 0.710 5.030 4.320 0.000 0.000 0.268 24 A C 0.365 177.776 177.584 -0.288 0.000 1.100 24 A CA -0.150 51.685 52.037 -0.337 0.000 0.803 24 A CB 0.334 18.935 19.000 -0.665 0.000 1.043 24 A HN 0.968 nan 8.150 nan 0.000 0.488 25 S N -0.447 115.158 115.700 -0.158 0.000 2.614 25 S HA 0.615 5.085 4.470 0.000 0.000 0.275 25 S C 0.358 174.963 174.600 0.008 0.000 1.161 25 S CA 0.119 58.256 58.200 -0.106 0.000 0.969 25 S CB 1.550 64.716 63.200 -0.057 0.000 1.059 25 S HN 2.359 nan 8.310 nan 0.000 0.482 26 G N 1.741 110.534 108.800 -0.011 0.000 2.144 26 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 26 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 26 G C -0.322 174.713 174.900 0.225 0.000 0.988 26 G CA 0.362 45.510 45.100 0.080 0.000 0.659 26 G HN 1.423 nan 8.290 nan 0.000 0.522 27 F N -1.879 118.054 119.950 -0.029 0.000 2.703 27 F HA 0.701 5.228 4.527 0.000 0.000 0.308 27 F C -0.851 174.977 175.800 0.047 0.000 1.126 27 F CA -2.414 55.590 58.000 0.007 0.000 0.959 27 F CB 0.303 39.308 39.000 0.009 0.000 1.297 27 F HN -0.129 nan 8.300 nan 0.000 0.441 28 N N 2.355 121.104 118.700 0.081 0.000 2.400 28 N HA 0.107 4.847 4.740 0.000 0.000 0.267 28 N C 0.430 175.951 175.510 0.020 0.000 1.208 28 N CA -0.098 52.951 53.050 -0.001 0.000 0.951 28 N CB -0.056 38.453 38.487 0.035 0.000 1.227 28 N HN 0.687 nan 8.380 nan 0.000 0.488 29 F N 2.595 122.350 119.950 -0.325 0.000 2.408 29 F HA -0.173 4.354 4.527 0.000 0.000 0.300 29 F C 2.130 177.896 175.800 -0.058 0.000 1.090 29 F CA 1.049 58.905 58.000 -0.241 0.000 1.427 29 F CB -0.175 38.609 39.000 -0.360 0.000 1.070 29 F HN 0.474 nan 8.300 nan 0.000 0.549 30 S N -0.391 115.180 115.700 -0.215 0.000 2.355 30 S HA -0.151 4.319 4.470 0.000 0.000 0.222 30 S C 1.818 176.312 174.600 -0.176 0.000 1.031 30 S CA 0.938 58.987 58.200 -0.251 0.000 0.993 30 S CB -1.262 61.859 63.200 -0.133 0.000 0.859 30 S HN 0.421 nan 8.310 nan 0.000 0.453 31 S N 1.290 116.953 115.700 -0.062 0.000 2.685 31 S HA 0.493 4.963 4.470 0.000 0.000 0.240 31 S C 0.416 175.053 174.600 0.062 0.000 0.967 31 S CA -0.108 58.090 58.200 -0.004 0.000 1.009 31 S CB -0.699 62.517 63.200 0.027 0.000 0.776 31 S HN 0.843 nan 8.310 nan 0.000 0.467 32 S N 0.211 115.941 115.700 0.051 0.000 2.843 32 S HA 0.846 5.316 4.470 0.000 0.000 0.301 32 S C -0.819 173.812 174.600 0.052 0.000 1.206 32 S CA -0.163 58.118 58.200 0.134 0.000 0.875 32 S CB 1.154 64.546 63.200 0.319 0.000 1.248 32 S HN 0.969 nan 8.310 nan 0.000 0.555 33 S N -0.174 115.605 115.700 0.131 0.000 2.579 33 S HA 0.796 5.266 4.470 0.000 0.000 0.272 33 S C -1.655 173.055 174.600 0.183 0.000 1.141 33 S CA -0.830 57.414 58.200 0.075 0.000 0.843 33 S CB 1.347 64.546 63.200 -0.002 0.000 1.122 33 S HN 0.796 nan 8.310 nan 0.000 0.468 34 I N 2.153 122.820 120.570 0.162 0.000 2.545 34 I HA 0.485 4.655 4.170 0.000 0.000 0.292 34 I C -0.723 175.526 176.117 0.220 0.000 1.040 34 I CA -0.356 61.028 61.300 0.139 0.000 1.068 34 I CB 1.886 39.971 38.000 0.141 0.000 1.251 34 I HN 0.794 nan 8.210 nan 0.000 0.424 35 H N 3.468 122.641 119.070 0.173 0.000 2.502 35 H HA 0.374 4.930 4.556 0.000 0.000 0.338 35 H C -1.213 174.099 175.328 -0.026 0.000 1.155 35 H CA -0.390 55.810 56.048 0.253 0.000 1.237 35 H CB 1.480 31.370 29.762 0.212 0.000 1.534 35 H HN 0.450 nan 8.280 nan 0.000 0.523 36 W N 1.644 123.137 121.300 0.321 0.000 2.529 36 W HA 0.516 5.176 4.660 0.000 0.000 0.321 36 W C -0.649 175.950 176.519 0.133 0.000 1.047 36 W CA -0.427 57.035 57.345 0.194 0.000 1.216 36 W CB 1.401 30.963 29.460 0.171 0.000 1.357 36 W HN 0.119 nan 8.180 nan 0.000 0.489 37 V N 4.484 124.653 119.914 0.425 0.000 2.709 37 V HA 0.590 4.710 4.120 0.000 0.000 0.308 37 V C -0.284 175.980 176.094 0.283 0.000 1.062 37 V CA -1.273 61.236 62.300 0.348 0.000 0.901 37 V CB 1.999 34.081 31.823 0.431 0.000 1.003 37 V HN 0.589 nan 8.190 nan 0.000 0.425 38 R N 3.351 123.884 120.500 0.055 0.000 2.854 38 R HA 0.807 5.147 4.340 0.000 0.000 0.271 38 R C -1.059 175.208 176.300 -0.055 0.000 0.996 38 R CA -0.900 55.043 56.100 -0.263 0.000 0.961 38 R CB 2.347 32.124 30.300 -0.872 0.000 1.182 38 R HN 0.629 nan 8.270 nan 0.000 0.479 39 Q N 1.868 121.614 119.800 -0.090 0.000 2.350 39 Q HA 0.398 4.738 4.340 0.000 0.000 0.255 39 Q C -1.392 174.603 176.000 -0.007 0.000 0.951 39 Q CA -0.530 55.294 55.803 0.035 0.000 0.751 39 Q CB 2.132 30.985 28.738 0.192 0.000 1.296 39 Q HN 0.863 nan 8.270 nan 0.000 0.453 40 A N 4.710 127.533 122.820 0.005 0.000 2.407 40 A HA 0.477 4.797 4.320 0.000 0.000 0.248 40 A C -2.277 175.332 177.584 0.041 0.000 1.082 40 A CA -1.019 51.032 52.037 0.023 0.000 0.785 40 A CB -0.153 18.867 19.000 0.033 0.000 1.020 40 A HN 0.548 nan 8.150 nan 0.000 0.489 41 P HA 0.176 nan 4.420 nan 0.000 0.258 41 P C 1.156 178.490 177.300 0.055 0.000 1.172 41 P CA 2.014 65.148 63.100 0.055 0.000 0.762 41 P CB 0.367 32.107 31.700 0.068 0.000 0.764 42 G N 2.287 111.119 108.800 0.053 0.000 2.640 42 G HA2 -0.312 3.648 3.960 0.000 0.000 0.226 42 G HA3 -0.312 3.648 3.960 0.000 0.000 0.226 42 G C 0.482 175.407 174.900 0.042 0.000 1.222 42 G CA 0.592 45.721 45.100 0.047 0.000 0.729 42 G HN 0.732 nan 8.290 nan 0.000 0.516 43 K N 2.095 122.521 120.400 0.044 0.000 2.187 43 K HA 0.563 4.883 4.320 0.000 0.000 0.247 43 K C 1.345 177.972 176.600 0.045 0.000 1.019 43 K CA 0.799 57.111 56.287 0.041 0.000 0.893 43 K CB 0.079 32.604 32.500 0.041 0.000 1.025 43 K HN 0.701 nan 8.250 nan 0.000 0.500 44 G N 0.973 109.800 108.800 0.044 0.000 2.494 44 G HA2 0.349 4.309 3.960 0.000 0.000 0.270 44 G HA3 0.349 4.309 3.960 0.000 0.000 0.270 44 G C -0.722 174.222 174.900 0.073 0.000 1.423 44 G CA -0.816 44.313 45.100 0.049 0.000 1.055 44 G HN 0.518 nan 8.290 nan 0.000 0.536 45 L N -0.033 121.243 121.223 0.088 0.000 2.350 45 L HA 0.469 4.809 4.340 0.000 0.000 0.275 45 L C 0.263 177.219 176.870 0.142 0.000 1.099 45 L CA -0.161 54.764 54.840 0.142 0.000 0.808 45 L CB 1.383 43.544 42.059 0.169 0.000 1.149 45 L HN 0.519 nan 8.230 nan 0.000 0.442 46 E N 1.970 122.266 120.200 0.159 0.000 2.275 46 E HA 0.132 4.482 4.350 0.000 0.000 0.270 46 E C -1.730 174.996 176.600 0.211 0.000 0.882 46 E CA -0.820 55.673 56.400 0.155 0.000 0.758 46 E CB 1.573 31.326 29.700 0.087 0.000 1.195 46 E HN 0.475 nan 8.360 nan 0.000 0.419 47 W N 5.304 126.634 121.300 0.049 0.000 2.216 47 W HA 0.179 4.839 4.660 0.000 0.000 0.326 47 W C -0.231 176.334 176.519 0.077 0.000 1.319 47 W CA 0.012 57.381 57.345 0.041 0.000 1.213 47 W CB 0.927 30.371 29.460 -0.026 0.000 1.171 47 W HN 0.382 nan 8.180 nan 0.000 0.557 48 V N 4.491 124.066 119.914 -0.564 0.000 2.602 48 V HA 0.524 4.644 4.120 0.000 0.000 0.235 48 V C 0.723 176.137 176.094 -1.133 0.000 1.087 48 V CA 1.030 63.007 62.300 -0.539 0.000 1.117 48 V CB -0.612 31.182 31.823 -0.049 0.000 0.820 48 V HN 0.713 nan 8.190 nan 0.000 0.490 49 A N -1.424 120.756 122.820 -1.068 0.000 2.586 49 A HA 0.737 5.057 4.320 0.000 0.000 0.290 49 A C -2.267 175.421 177.584 0.173 0.000 1.086 49 A CA -0.317 51.282 52.037 -0.730 0.000 0.665 49 A CB 1.474 20.274 19.000 -0.333 0.000 1.279 49 A HN 0.291 nan 8.150 nan 0.000 0.423 50 Y N 0.165 120.624 120.300 0.264 0.000 2.504 50 Y HA 0.798 5.348 4.550 0.000 0.000 0.344 50 Y C -0.892 175.121 175.900 0.187 0.000 1.023 50 Y CA -0.934 57.471 58.100 0.507 0.000 1.020 50 Y CB 1.459 40.412 38.460 0.823 0.000 1.282 50 Y HN 1.006 nan 8.280 nan 0.000 0.454 51 I N 5.107 125.403 120.570 -0.457 0.000 3.567 51 I HA 0.645 4.815 4.170 0.000 0.000 0.302 51 I C -2.637 173.062 176.117 -0.697 0.000 1.158 51 I CA -2.469 58.522 61.300 -0.515 0.000 1.027 51 I CB 3.020 40.953 38.000 -0.112 0.000 1.363 51 I HN 0.509 nan 8.210 nan 0.000 0.480 52 P HA 0.125 nan 4.420 nan 0.000 0.508 52 P C 0.901 178.109 177.300 -0.154 0.000 1.021 52 P CA 0.324 63.308 63.100 -0.194 0.000 2.265 52 P CB 0.494 31.961 31.700 -0.388 0.000 1.196 53 S N -0.568 115.023 115.700 -0.181 0.000 2.374 53 S HA -0.181 4.289 4.470 0.000 0.000 0.227 53 S C 0.983 175.349 174.600 -0.390 0.000 1.037 53 S CA 1.595 59.621 58.200 -0.290 0.000 1.024 53 S CB -0.776 62.225 63.200 -0.332 0.000 0.861 53 S HN 0.101 nan 8.310 nan 0.000 0.456 54 Y N 1.802 122.076 120.300 -0.043 0.000 2.636 54 Y HA 0.314 4.864 4.550 0.000 0.000 0.260 54 Y C 1.299 177.218 175.900 0.030 0.000 1.177 54 Y CA 0.079 58.176 58.100 -0.005 0.000 1.209 54 Y CB -0.134 38.323 38.460 -0.006 0.000 1.166 54 Y HN 0.373 nan 8.280 nan 0.000 0.531 55 S N -0.863 114.895 115.700 0.097 0.000 3.427 55 S HA -0.351 4.119 4.470 0.000 0.000 0.373 55 S C -0.386 174.292 174.600 0.130 0.000 0.973 55 S CA 0.541 58.786 58.200 0.075 0.000 1.218 55 S CB -2.567 60.665 63.200 0.053 0.000 0.912 55 S HN 0.542 nan 8.310 nan 0.000 0.483 56 Y N 0.899 121.206 120.300 0.011 0.000 2.342 56 Y HA 0.632 5.182 4.550 0.000 0.000 0.334 56 Y C 0.263 176.116 175.900 -0.077 0.000 1.067 56 Y CA -0.030 58.068 58.100 -0.004 0.000 1.128 56 Y CB 2.041 40.501 38.460 -0.000 0.000 1.200 56 Y HN 0.449 nan 8.280 nan 0.000 0.464 57 T N 4.309 118.414 114.554 -0.748 0.000 2.956 57 T HA 0.633 4.983 4.350 0.000 0.000 0.312 57 T C -1.679 172.599 174.700 -0.703 0.000 1.151 57 T CA -0.489 61.245 62.100 -0.611 0.000 1.024 57 T CB 0.625 69.325 68.868 -0.280 0.000 1.140 57 T HN 0.843 nan 8.240 nan 0.000 0.473 58 S N 3.015 118.448 115.700 -0.445 0.000 2.541 58 S HA 0.819 5.289 4.470 0.000 0.000 0.271 58 S C -1.883 172.681 174.600 -0.061 0.000 1.133 58 S CA -0.727 57.432 58.200 -0.069 0.000 0.876 58 S CB 1.182 64.528 63.200 0.244 0.000 1.105 58 S HN 0.628 nan 8.310 nan 0.000 0.470 59 Y N 0.521 120.941 120.300 0.200 0.000 2.570 59 Y HA 0.774 5.324 4.550 0.000 0.000 0.345 59 Y C 0.544 176.436 175.900 -0.013 0.000 1.014 59 Y CA -0.866 57.189 58.100 -0.076 0.000 1.063 59 Y CB 1.798 40.213 38.460 -0.074 0.000 1.272 59 Y HN 1.063 nan 8.280 nan 0.000 0.477 60 A N 0.958 123.683 122.820 -0.159 0.000 2.354 60 A HA 0.238 4.558 4.320 0.000 0.000 0.269 60 A C 0.574 178.193 177.584 0.058 0.000 1.109 60 A CA -0.414 51.672 52.037 0.082 0.000 0.800 60 A CB 0.142 19.115 19.000 -0.046 0.000 1.045 60 A HN 0.899 nan 8.150 nan 0.000 0.489 61 D N 1.351 121.815 120.400 0.107 0.000 2.126 61 D HA -0.203 4.437 4.640 0.000 0.000 0.190 61 D C 2.306 178.594 176.300 -0.019 0.000 1.001 61 D CA 2.451 56.481 54.000 0.050 0.000 0.841 61 D CB -0.330 40.507 40.800 0.062 0.000 0.949 61 D HN 0.693 nan 8.370 nan 0.000 0.446 62 S N -0.700 114.980 115.700 -0.034 0.000 2.465 62 S HA -0.098 4.372 4.470 0.000 0.000 0.241 62 S C 1.877 176.369 174.600 -0.179 0.000 1.000 62 S CA 0.751 58.904 58.200 -0.078 0.000 0.964 62 S CB -0.082 63.082 63.200 -0.060 0.000 0.763 62 S HN 0.139 nan 8.310 nan 0.000 0.512 63 V N 0.387 120.152 119.914 -0.248 0.000 3.455 63 V HA 0.265 4.385 4.120 0.000 0.000 0.250 63 V C 0.940 176.847 176.094 -0.312 0.000 1.230 63 V CA -0.131 61.889 62.300 -0.467 0.000 1.105 63 V CB -0.106 31.288 31.823 -0.715 0.000 0.850 63 V HN 0.397 nan 8.190 nan 0.000 0.461 64 K N 0.839 121.130 120.400 -0.181 0.000 2.530 64 K HA 0.173 4.493 4.320 0.000 0.000 0.280 64 K C 1.229 177.711 176.600 -0.197 0.000 1.004 64 K CA 1.300 57.473 56.287 -0.190 0.000 1.071 64 K CB 0.072 32.538 32.500 -0.057 0.000 0.876 64 K HN 0.436 nan 8.250 nan 0.000 0.487 65 G N 3.919 112.556 108.800 -0.272 0.000 2.284 65 G HA2 -0.301 3.659 3.960 0.000 0.000 0.230 65 G HA3 -0.301 3.659 3.960 0.000 0.000 0.230 65 G C 0.957 175.783 174.900 -0.122 0.000 1.021 65 G CA 0.378 45.374 45.100 -0.173 0.000 0.619 65 G HN 0.688 nan 8.290 nan 0.000 0.510 66 R N -0.985 119.462 120.500 -0.088 0.000 2.142 66 R HA 0.393 4.733 4.340 0.000 0.000 0.204 66 R C 0.703 177.143 176.300 0.234 0.000 1.059 66 R CA 0.403 56.539 56.100 0.060 0.000 1.055 66 R CB 0.124 30.480 30.300 0.093 0.000 0.976 66 R HN 0.284 nan 8.270 nan 0.000 0.483 67 F N 1.017 120.865 119.950 -0.171 0.000 2.411 67 F HA 0.392 4.919 4.527 0.000 0.000 0.324 67 F C 0.328 176.044 175.800 -0.141 0.000 1.086 67 F CA -0.935 56.993 58.000 -0.120 0.000 1.028 67 F CB 1.369 40.348 39.000 -0.035 0.000 1.284 67 F HN -0.275 nan 8.300 nan 0.000 0.501 68 T N 2.596 117.273 114.554 0.204 0.000 3.335 68 T HA 0.434 4.784 4.350 0.000 0.000 0.321 68 T C -0.425 174.432 174.700 0.262 0.000 0.960 68 T CA -0.447 61.799 62.100 0.244 0.000 1.034 68 T CB 0.702 69.613 68.868 0.072 0.000 1.040 68 T HN 0.233 nan 8.240 nan 0.000 0.454 69 I N 3.562 124.348 120.570 0.360 0.000 2.474 69 I HA 0.460 4.630 4.170 0.000 0.000 0.287 69 I C 0.811 177.041 176.117 0.188 0.000 1.048 69 I CA -0.126 61.290 61.300 0.194 0.000 1.383 69 I CB 1.029 39.092 38.000 0.105 0.000 1.412 69 I HN 0.688 nan 8.210 nan 0.000 0.531 70 S N 4.412 120.251 115.700 0.232 0.000 2.697 70 S HA 0.943 5.413 4.470 0.000 0.000 0.289 70 S C -0.831 173.972 174.600 0.338 0.000 1.149 70 S CA -0.897 57.445 58.200 0.235 0.000 0.850 70 S CB 2.393 65.710 63.200 0.193 0.000 1.151 70 S HN 0.800 nan 8.310 nan 0.000 0.491 71 A N 0.549 123.561 122.820 0.319 0.000 2.465 71 A HA 0.614 4.934 4.320 0.000 0.000 0.292 71 A C -1.753 176.038 177.584 0.345 0.000 1.041 71 A CA -0.529 51.742 52.037 0.391 0.000 0.718 71 A CB 1.356 20.572 19.000 0.361 0.000 1.266 71 A HN 0.725 nan 8.150 nan 0.000 0.403 72 D N 2.876 123.523 120.400 0.412 0.000 2.479 72 D HA 0.289 4.929 4.640 0.000 0.000 0.218 72 D C 1.167 177.631 176.300 0.273 0.000 1.131 72 D CA 0.239 54.420 54.000 0.301 0.000 0.916 72 D CB 0.895 41.901 40.800 0.343 0.000 1.022 72 D HN 0.461 nan 8.370 nan 0.000 0.515 73 T N 0.877 115.551 114.554 0.201 0.000 2.759 73 T HA -0.207 4.143 4.350 0.000 0.000 0.269 73 T C 1.930 176.704 174.700 0.123 0.000 1.042 73 T CA 1.557 63.751 62.100 0.157 0.000 1.140 73 T CB 0.004 68.875 68.868 0.005 0.000 0.864 73 T HN 0.393 nan 8.240 nan 0.000 0.455 74 S N 0.959 116.709 115.700 0.084 0.000 2.359 74 S HA -0.188 4.282 4.470 0.000 0.000 0.223 74 S C 1.961 176.590 174.600 0.048 0.000 1.039 74 S CA 1.481 59.712 58.200 0.052 0.000 1.042 74 S CB -0.222 63.004 63.200 0.043 0.000 0.915 74 S HN 0.257 nan 8.310 nan 0.000 0.439 75 K N 1.493 121.932 120.400 0.065 0.000 2.439 75 K HA 0.218 4.538 4.320 0.000 0.000 0.197 75 K C 0.703 177.279 176.600 -0.040 0.000 1.041 75 K CA 0.275 56.577 56.287 0.026 0.000 0.970 75 K CB -0.421 32.118 32.500 0.065 0.000 0.773 75 K HN 0.588 nan 8.250 nan 0.000 0.479 76 N N 0.395 119.097 118.700 0.004 0.000 2.783 76 N HA -0.156 4.584 4.740 0.000 0.000 0.247 76 N C -1.357 173.823 175.510 -0.550 0.000 1.089 76 N CA 0.786 53.780 53.050 -0.093 0.000 0.690 76 N CB -0.716 37.680 38.487 -0.153 0.000 0.991 76 N HN 0.109 nan 8.380 nan 0.000 0.552 77 T N 0.031 114.244 114.554 -0.570 0.000 2.916 77 T HA 0.670 5.020 4.350 0.000 0.000 0.298 77 T C -0.494 173.771 174.700 -0.726 0.000 1.031 77 T CA -0.228 61.424 62.100 -0.747 0.000 0.993 77 T CB 2.103 70.660 68.868 -0.517 0.000 1.045 77 T HN 0.338 nan 8.240 nan 0.000 0.454 78 A N 2.285 124.679 122.820 -0.710 0.000 2.325 78 A HA 0.880 5.200 4.320 0.000 0.000 0.333 78 A C -1.662 175.768 177.584 -0.257 0.000 1.155 78 A CA -0.645 51.276 52.037 -0.194 0.000 0.814 78 A CB 0.721 19.771 19.000 0.082 0.000 1.206 78 A HN 0.784 nan 8.150 nan 0.000 0.482 79 Y N 0.148 120.622 120.300 0.290 0.000 2.462 79 Y HA 0.592 5.142 4.550 0.000 0.000 0.346 79 Y C -0.512 175.444 175.900 0.093 0.000 0.976 79 Y CA -0.833 57.380 58.100 0.188 0.000 1.044 79 Y CB 2.203 40.705 38.460 0.070 0.000 1.230 79 Y HN 0.555 nan 8.280 nan 0.000 0.455 80 L N 3.433 124.614 121.223 -0.070 0.000 2.342 80 L HA 0.528 4.868 4.340 0.000 0.000 0.276 80 L C -0.834 175.808 176.870 -0.380 0.000 0.997 80 L CA -0.648 53.931 54.840 -0.435 0.000 0.838 80 L CB 1.205 42.498 42.059 -1.277 0.000 1.224 80 L HN 0.677 nan 8.230 nan 0.000 0.416 81 Q N 4.520 124.171 119.800 -0.248 0.000 2.235 81 Q HA 0.850 5.190 4.340 0.000 0.000 0.250 81 Q C -1.795 173.936 176.000 -0.447 0.000 0.909 81 Q CA -0.025 55.614 55.803 -0.275 0.000 0.910 81 Q CB 1.240 29.892 28.738 -0.143 0.000 1.223 81 Q HN 0.722 nan 8.270 nan 0.000 0.432 82 L N 2.722 123.977 121.223 0.053 0.000 2.700 82 L HA 0.519 4.859 4.340 0.000 0.000 0.255 82 L C -0.664 176.251 176.870 0.074 0.000 0.933 82 L CA -0.696 54.195 54.840 0.085 0.000 0.920 82 L CB 2.088 44.168 42.059 0.036 0.000 1.472 82 L HN 0.648 nan 8.230 nan 0.000 0.426 83 R N 0.313 120.868 120.500 0.092 0.000 2.943 83 R HA 0.714 5.054 4.340 0.000 0.000 0.246 83 R C 0.746 177.094 176.300 0.080 0.000 1.201 83 R CA -0.216 55.927 56.100 0.071 0.000 1.056 83 R CB 1.430 31.766 30.300 0.059 0.000 1.243 83 R HN 0.756 nan 8.270 nan 0.000 0.498 84 A N 1.068 123.929 122.820 0.069 0.000 1.933 84 A HA -0.179 4.141 4.320 0.000 0.000 0.218 84 A C 1.754 179.388 177.584 0.084 0.000 1.175 84 A CA 1.677 53.760 52.037 0.076 0.000 0.628 84 A CB -0.511 18.527 19.000 0.063 0.000 0.814 84 A HN 0.834 nan 8.150 nan 0.000 0.444 85 E N 0.135 120.379 120.200 0.074 0.000 2.268 85 E HA -0.207 4.143 4.350 0.000 0.000 0.195 85 E C 0.353 177.013 176.600 0.100 0.000 0.995 85 E CA 1.305 57.748 56.400 0.073 0.000 0.836 85 E CB -0.574 29.157 29.700 0.051 0.000 0.763 85 E HN 0.493 nan 8.360 nan 0.000 0.491 86 D N 1.436 121.916 120.400 0.132 0.000 2.371 86 D HA -0.024 4.616 4.640 0.000 0.000 0.221 86 D C 0.011 176.467 176.300 0.260 0.000 0.986 86 D CA 0.613 54.746 54.000 0.222 0.000 0.899 86 D CB -0.300 40.658 40.800 0.263 0.000 0.902 86 D HN 0.064 nan 8.370 nan 0.000 0.530 87 T N 1.288 115.947 114.554 0.176 0.000 2.793 87 T HA 0.424 4.774 4.350 0.000 0.000 0.289 87 T C 0.253 175.047 174.700 0.157 0.000 0.956 87 T CA 0.171 62.369 62.100 0.165 0.000 1.177 87 T CB 0.564 69.507 68.868 0.124 0.000 0.897 87 T HN 0.159 nan 8.240 nan 0.000 0.533 88 A N 3.258 126.196 122.820 0.196 0.000 2.483 88 A HA 0.647 4.967 4.320 0.000 0.000 0.294 88 A C -1.294 176.340 177.584 0.082 0.000 1.077 88 A CA -0.818 51.263 52.037 0.073 0.000 0.633 88 A CB 0.863 19.801 19.000 -0.104 0.000 1.318 88 A HN 0.545 nan 8.150 nan 0.000 0.455 89 V N 0.805 120.671 119.914 -0.079 0.000 2.370 89 V HA 0.453 4.573 4.120 0.000 0.000 0.279 89 V C -1.276 174.605 176.094 -0.355 0.000 1.029 89 V CA -0.184 62.021 62.300 -0.158 0.000 0.870 89 V CB 0.592 32.255 31.823 -0.267 0.000 0.984 89 V HN 0.631 nan 8.190 nan 0.000 0.451 90 Y N 4.468 124.640 120.300 -0.215 0.000 2.353 90 Y HA 0.546 5.096 4.550 0.000 0.000 0.340 90 Y C -0.199 175.724 175.900 0.038 0.000 0.972 90 Y CA -0.548 57.553 58.100 0.003 0.000 1.157 90 Y CB 0.953 39.492 38.460 0.131 0.000 1.157 90 Y HN 0.544 nan 8.280 nan 0.000 0.495 91 Y N 2.184 122.754 120.300 0.450 0.000 2.360 91 Y HA 0.499 5.049 4.550 0.000 0.000 0.337 91 Y C 0.282 176.256 175.900 0.124 0.000 1.039 91 Y CA -1.227 57.077 58.100 0.339 0.000 1.109 91 Y CB 1.159 39.903 38.460 0.472 0.000 1.201 91 Y HN 0.638 nan 8.280 nan 0.000 0.458 92 c N 1.074 119.600 118.600 -0.124 0.000 2.358 92 c HA 0.994 5.564 4.570 0.000 0.000 0.342 92 c C -0.099 173.781 174.090 -0.349 0.000 1.234 92 c CA -0.712 55.228 56.329 -0.649 0.000 1.969 92 c CB 0.014 41.748 42.510 -1.293 0.000 2.346 92 c HN 0.981 nan 8.230 nan 0.000 0.525 93 A N 3.201 125.761 122.820 -0.432 0.000 2.455 93 A HA 0.843 5.163 4.320 0.000 0.000 0.300 93 A C -0.345 177.066 177.584 -0.289 0.000 1.040 93 A CA -0.731 50.982 52.037 -0.540 0.000 0.697 93 A CB 1.091 19.233 19.000 -1.431 0.000 1.265 93 A HN 1.218 nan 8.150 nan 0.000 0.407 94 R N 0.877 121.279 120.500 -0.162 0.000 2.560 94 R HA 0.534 4.874 4.340 0.000 0.000 0.270 94 R C -0.819 175.487 176.300 0.010 0.000 1.074 94 R CA -0.222 55.862 56.100 -0.027 0.000 1.140 94 R CB 0.308 30.558 30.300 -0.084 0.000 1.073 94 R HN 0.835 nan 8.270 nan 0.000 0.527 95 Y N 2.776 123.040 120.300 -0.061 0.000 2.320 95 Y HA 0.319 4.869 4.550 0.000 0.000 0.334 95 Y C -1.149 174.783 175.900 0.053 0.000 1.055 95 Y CA -0.860 57.205 58.100 -0.059 0.000 1.143 95 Y CB 0.710 39.091 38.460 -0.132 0.000 1.193 95 Y HN 0.674 nan 8.280 nan 0.000 0.477 96 Y N 3.739 123.706 120.300 -0.556 0.000 2.612 96 Y HA 0.573 5.123 4.550 0.000 0.000 0.334 96 Y C 0.697 176.200 175.900 -0.662 0.000 1.227 96 Y CA -0.686 57.150 58.100 -0.439 0.000 1.356 96 Y CB 0.825 39.124 38.460 -0.268 0.000 1.534 96 Y HN 0.808 nan 8.280 nan 0.000 0.576 97 G N 1.073 109.378 108.800 -0.825 0.000 2.202 97 G HA2 0.213 4.173 3.960 0.000 0.000 0.251 97 G HA3 0.213 4.173 3.960 0.000 0.000 0.251 97 G C 0.576 175.262 174.900 -0.357 0.000 1.219 97 G CA 0.765 45.535 45.100 -0.550 0.000 0.943 97 G HN 1.050 nan 8.290 nan 0.000 0.465 98 T N 0.003 114.416 114.554 -0.235 0.000 4.386 98 T HA -0.032 4.318 4.350 0.000 0.000 0.320 98 T C 0.872 175.513 174.700 -0.098 0.000 0.916 98 T CA 2.161 64.213 62.100 -0.080 0.000 2.028 98 T CB -1.407 67.424 68.868 -0.063 0.000 1.935 98 T HN 2.910 nan 8.240 nan 0.000 0.894 99 G N -0.110 108.471 108.800 -0.364 0.000 2.653 99 G HA2 0.313 4.273 3.960 0.000 0.000 0.656 99 G HA3 0.313 4.273 3.960 0.000 0.000 0.656 99 G C -1.070 173.655 174.900 -0.291 0.000 1.419 99 G CA -0.399 44.572 45.100 -0.214 0.000 0.862 99 G HN 0.574 nan 8.290 nan 0.000 0.639 100 M N 2.163 121.800 119.600 0.062 0.000 2.259 100 M HA 0.399 4.879 4.480 0.000 0.000 0.304 100 M C 0.659 176.981 176.300 0.036 0.000 1.019 100 M CA -0.848 54.445 55.300 -0.013 0.000 0.922 100 M CB 2.121 34.574 32.600 -0.246 0.000 1.600 100 M HN 0.704 nan 8.290 nan 0.000 0.433 101 D N 1.477 121.813 120.400 -0.107 0.000 2.431 101 D HA -0.018 4.622 4.640 0.000 0.000 0.235 101 D C -0.275 175.869 176.300 -0.260 0.000 0.980 101 D CA 1.052 54.869 54.000 -0.305 0.000 0.912 101 D CB 0.075 40.506 40.800 -0.616 0.000 1.056 101 D HN 0.462 nan 8.370 nan 0.000 0.494 102 Y N -0.495 119.794 120.300 -0.019 0.000 2.328 102 Y HA 0.423 4.973 4.550 0.000 0.000 0.337 102 Y C -0.644 175.274 175.900 0.030 0.000 0.966 102 Y CA -1.179 56.941 58.100 0.035 0.000 1.136 102 Y CB 1.218 39.633 38.460 -0.075 0.000 1.170 102 Y HN -0.175 nan 8.280 nan 0.000 0.470 103 W N 1.412 122.750 121.300 0.063 0.000 2.639 103 W HA 0.669 5.329 4.660 0.000 0.000 0.347 103 W C 0.367 176.916 176.519 0.051 0.000 1.067 103 W CA -1.180 56.175 57.345 0.017 0.000 1.218 103 W CB 1.344 30.745 29.460 -0.099 0.000 1.393 103 W HN 0.638 nan 8.180 nan 0.000 0.557 104 G N 0.783 109.753 108.800 0.283 0.000 2.572 104 G HA2 0.280 4.240 3.960 0.000 0.000 0.261 104 G HA3 0.280 4.240 3.960 0.000 0.000 0.261 104 G C 0.449 175.538 174.900 0.315 0.000 1.197 104 G CA -0.418 44.821 45.100 0.233 0.000 0.870 104 G HN 0.545 nan 8.290 nan 0.000 0.548 105 Q N -0.072 119.868 119.800 0.233 0.000 2.234 105 Q HA 0.257 4.597 4.340 0.000 0.000 0.206 105 Q C 1.230 177.437 176.000 0.346 0.000 0.980 105 Q CA 0.739 56.681 55.803 0.231 0.000 0.869 105 Q CB -0.583 28.237 28.738 0.138 0.000 0.912 105 Q HN 1.761 nan 8.270 nan 0.000 0.436 106 G N -0.029 108.976 108.800 0.341 0.000 3.039 106 G HA2 0.006 3.966 3.960 0.000 0.000 0.686 106 G HA3 0.006 3.966 3.960 0.000 0.000 0.686 106 G C -0.404 174.547 174.900 0.084 0.000 1.066 106 G CA -0.417 44.814 45.100 0.218 0.000 0.774 106 G HN 0.565 nan 8.290 nan 0.000 0.591 107 T N 1.074 115.674 114.554 0.076 0.000 2.895 107 T HA 0.705 5.055 4.350 0.000 0.000 0.283 107 T C 0.341 175.067 174.700 0.044 0.000 1.014 107 T CA -1.035 61.100 62.100 0.058 0.000 1.037 107 T CB 2.345 71.258 68.868 0.075 0.000 1.006 107 T HN 1.226 nan 8.240 nan 0.000 0.468 108 L N 3.474 124.704 121.223 0.011 0.000 2.255 108 L HA 0.492 4.832 4.340 0.000 0.000 0.289 108 L C -1.056 175.821 176.870 0.012 0.000 1.046 108 L CA -0.610 54.238 54.840 0.014 0.000 0.816 108 L CB 0.633 42.673 42.059 -0.032 0.000 1.197 108 L HN 0.577 nan 8.230 nan 0.000 0.427 109 V N 4.512 124.470 119.914 0.073 0.000 2.350 109 V HA 0.302 4.422 4.120 0.000 0.000 0.276 109 V C 0.459 176.587 176.094 0.057 0.000 1.028 109 V CA -0.371 61.937 62.300 0.012 0.000 0.860 109 V CB 1.439 33.202 31.823 -0.100 0.000 0.990 109 V HN 0.838 nan 8.190 nan 0.000 0.453 110 T N 5.234 119.801 114.554 0.021 0.000 2.864 110 T HA 0.467 4.817 4.350 0.000 0.000 0.310 110 T C -0.681 174.064 174.700 0.076 0.000 1.040 110 T CA -0.355 61.774 62.100 0.048 0.000 0.977 110 T CB 0.805 69.670 68.868 -0.005 0.000 0.976 110 T HN 0.321 nan 8.240 nan 0.000 0.459 111 V N 5.127 125.099 119.914 0.096 0.000 2.389 111 V HA 0.653 4.773 4.120 0.000 0.000 0.264 111 V C 0.439 176.611 176.094 0.130 0.000 1.049 111 V CA -0.167 62.191 62.300 0.096 0.000 0.932 111 V CB 0.727 32.602 31.823 0.085 0.000 1.011 111 V HN 0.932 nan 8.190 nan 0.000 0.475 112 S N 2.707 118.495 115.700 0.146 0.000 2.552 112 S HA 0.338 4.808 4.470 0.000 0.000 0.272 112 S C 0.723 175.394 174.600 0.117 0.000 1.150 112 S CA 0.047 58.343 58.200 0.160 0.000 0.849 112 S CB 2.087 65.464 63.200 0.295 0.000 1.113 112 S HN 0.815 nan 8.310 nan 0.000 0.458 113 S N 1.719 117.457 115.700 0.063 0.000 2.562 113 S HA 0.389 4.859 4.470 0.000 0.000 0.221 113 S C 0.966 175.567 174.600 0.003 0.000 0.975 113 S CA 0.246 58.464 58.200 0.030 0.000 0.918 113 S CB -0.316 62.890 63.200 0.010 0.000 0.772 113 S HN 1.050 nan 8.310 nan 0.000 0.531 114 A N 1.969 124.769 122.820 -0.034 0.000 2.386 114 A HA 0.580 4.900 4.320 0.000 0.000 0.246 114 A C 0.660 178.198 177.584 -0.076 0.000 1.089 114 A CA -0.414 51.521 52.037 -0.169 0.000 0.790 114 A CB 0.030 18.711 19.000 -0.532 0.000 1.042 114 A HN 0.366 nan 8.150 nan 0.000 0.497 115 S N -0.554 115.079 115.700 -0.112 0.000 2.624 115 S HA 0.427 4.897 4.470 0.000 0.000 0.263 115 S C 0.233 174.903 174.600 0.116 0.000 1.287 115 S CA -0.327 57.874 58.200 0.001 0.000 0.990 115 S CB 0.784 63.973 63.200 -0.019 0.000 0.950 115 S HN 0.722 nan 8.310 nan 0.000 0.561 116 T N 3.005 117.658 114.554 0.166 0.000 2.767 116 T HA 0.378 4.728 4.350 0.000 0.000 0.288 116 T C -0.240 174.570 174.700 0.183 0.000 0.963 116 T CA -0.505 61.748 62.100 0.255 0.000 1.019 116 T CB 0.416 69.406 68.868 0.203 0.000 0.923 116 T HN 0.193 nan 8.240 nan 0.000 0.468 117 K N 1.985 122.517 120.400 0.220 0.000 2.397 117 K HA 0.530 4.850 4.320 0.000 0.000 0.253 117 K C 0.194 176.796 176.600 0.002 0.000 0.932 117 K CA -0.554 55.800 56.287 0.111 0.000 0.795 117 K CB 2.163 34.728 32.500 0.109 0.000 1.159 117 K HN 0.797 nan 8.250 nan 0.000 0.424 118 G N 3.502 112.268 108.800 -0.058 0.000 2.476 118 G HA2 0.378 4.338 3.960 0.000 0.000 0.269 118 G HA3 0.378 4.338 3.960 0.000 0.000 0.269 118 G C -2.369 172.451 174.900 -0.134 0.000 1.195 118 G CA -0.872 44.111 45.100 -0.195 0.000 0.843 118 G HN 0.271 nan 8.290 nan 0.000 0.545 119 P HA 0.258 nan 4.420 nan 0.000 0.277 119 P C -0.414 176.818 177.300 -0.114 0.000 1.240 119 P CA -0.404 62.663 63.100 -0.055 0.000 0.798 119 P CB 1.468 33.127 31.700 -0.069 0.000 0.979 120 S N 0.650 116.264 115.700 -0.143 0.000 2.525 120 S HA 0.391 4.861 4.470 0.000 0.000 0.278 120 S C 0.027 174.260 174.600 -0.611 0.000 1.234 120 S CA -0.614 57.361 58.200 -0.374 0.000 1.058 120 S CB 0.719 63.703 63.200 -0.359 0.000 0.983 120 S HN 0.225 nan 8.310 nan 0.000 0.495 121 V N 4.218 123.724 119.914 -0.681 0.000 2.378 121 V HA 0.507 4.627 4.120 0.000 0.000 0.288 121 V C -1.170 174.587 176.094 -0.561 0.000 1.016 121 V CA -0.579 61.422 62.300 -0.499 0.000 0.840 121 V CB 0.317 31.994 31.823 -0.244 0.000 0.994 121 V HN 0.738 nan 8.190 nan 0.000 0.431 122 F N 6.145 126.120 119.950 0.041 0.000 2.495 122 F HA 0.656 5.183 4.527 0.000 0.000 0.327 122 F C -2.208 173.630 175.800 0.063 0.000 1.103 122 F CA -3.053 54.975 58.000 0.046 0.000 0.949 122 F CB 1.946 40.974 39.000 0.046 0.000 1.142 122 F HN 0.270 nan 8.300 nan 0.000 0.457 123 P HA 0.250 nan 4.420 nan 0.000 0.280 123 P C -0.881 176.530 177.300 0.185 0.000 1.244 123 P CA -0.231 62.987 63.100 0.196 0.000 0.784 123 P CB 1.303 33.103 31.700 0.167 0.000 0.913 124 L N 2.550 123.885 121.223 0.187 0.000 2.315 124 L HA 0.430 4.770 4.340 0.000 0.000 0.278 124 L C 0.957 177.898 176.870 0.119 0.000 1.088 124 L CA -0.737 54.189 54.840 0.143 0.000 0.899 124 L CB 0.338 42.486 42.059 0.149 0.000 1.277 124 L HN 0.366 nan 8.230 nan 0.000 0.431 125 A N 5.726 128.604 122.820 0.096 0.000 2.388 125 A HA 0.635 4.955 4.320 0.000 0.000 0.257 125 A C -1.951 175.664 177.584 0.052 0.000 1.095 125 A CA -0.995 51.090 52.037 0.080 0.000 0.791 125 A CB -0.110 18.935 19.000 0.075 0.000 1.029 125 A HN 0.444 nan 8.150 nan 0.000 0.489 126 P HA 0.277 nan 4.420 nan 0.000 0.274 126 P C 0.282 177.595 177.300 0.022 0.000 1.246 126 P CA -0.171 62.939 63.100 0.016 0.000 0.795 126 P CB 1.561 33.260 31.700 -0.001 0.000 1.006 127 S N -0.219 115.489 115.700 0.014 0.000 4.311 127 S HA 0.471 4.941 4.470 0.000 0.000 0.200 127 S C 0.424 175.032 174.600 0.013 0.000 1.007 127 S CA -0.239 57.969 58.200 0.014 0.000 1.754 127 S CB -0.159 63.047 63.200 0.011 0.000 0.728 127 S HN 0.566 nan 8.310 nan 0.000 0.760 135 T N 1.461 116.010 114.554 -0.008 0.000 2.824 135 T HA 0.754 5.104 4.350 0.000 0.000 0.282 135 T C -0.340 174.346 174.700 -0.023 0.000 0.993 135 T CA 0.366 62.456 62.100 -0.017 0.000 0.967 135 T CB 1.873 70.730 68.868 -0.018 0.000 0.960 135 T HN 0.950 nan 8.240 nan 0.000 0.441 136 A N 2.243 125.040 122.820 -0.038 0.000 2.324 136 A HA 0.910 5.230 4.320 0.000 0.000 0.330 136 A C -0.097 177.436 177.584 -0.086 0.000 1.165 136 A CA -0.839 51.169 52.037 -0.048 0.000 0.813 136 A CB 0.811 19.787 19.000 -0.041 0.000 1.197 136 A HN 1.072 nan 8.150 nan 0.000 0.484 137 A N 1.409 124.186 122.820 -0.072 0.000 2.340 137 A HA 0.851 5.171 4.320 0.000 0.000 0.331 137 A C -0.635 176.892 177.584 -0.094 0.000 1.140 137 A CA -0.428 51.555 52.037 -0.090 0.000 0.801 137 A CB 0.673 19.651 19.000 -0.036 0.000 1.234 137 A HN 2.032 nan 8.150 nan 0.000 0.469 138 L N -1.102 120.034 121.223 -0.144 0.000 2.720 138 L HA 1.067 5.407 4.340 0.000 0.000 0.261 138 L C -0.103 176.729 176.870 -0.062 0.000 1.046 138 L CA 0.082 54.868 54.840 -0.090 0.000 0.886 138 L CB 1.297 43.280 42.059 -0.126 0.000 1.493 138 L HN 1.473 nan 8.230 nan 0.000 0.407 139 G N -1.434 107.449 108.800 0.139 0.000 2.489 139 G HA2 0.552 4.512 3.960 0.000 0.000 0.305 139 G HA3 0.552 4.512 3.960 0.000 0.000 0.305 139 G C -2.028 173.157 174.900 0.475 0.000 1.311 139 G CA -0.335 44.994 45.100 0.383 0.000 0.813 139 G HN 0.807 nan 8.290 nan 0.000 0.480 140 c N -0.431 118.437 118.600 0.446 0.000 2.455 140 c HA 0.750 5.320 4.570 0.000 0.000 0.320 140 c C -0.423 173.790 174.090 0.205 0.000 1.226 140 c CA -0.504 55.964 56.329 0.232 0.000 1.569 140 c CB 0.759 43.287 42.510 0.030 0.000 2.200 140 c HN 0.738 nan 8.230 nan 0.000 0.491 141 L N 4.701 126.035 121.223 0.185 0.000 2.272 141 L HA 0.633 4.973 4.340 0.000 0.000 0.289 141 L C -0.520 176.434 176.870 0.139 0.000 1.032 141 L CA 0.220 55.178 54.840 0.197 0.000 0.810 141 L CB 1.256 43.471 42.059 0.260 0.000 1.205 141 L HN 0.508 nan 8.230 nan 0.000 0.422 142 V N 5.797 125.797 119.914 0.144 0.000 2.259 142 V HA 0.382 4.502 4.120 0.000 0.000 0.267 142 V C 0.152 176.382 176.094 0.227 0.000 1.051 142 V CA -0.659 61.711 62.300 0.116 0.000 0.830 142 V CB 0.498 32.383 31.823 0.103 0.000 1.080 142 V HN 0.705 nan 8.190 nan 0.000 0.467 143 K N 2.671 123.170 120.400 0.165 0.000 2.123 143 K HA 0.394 4.714 4.320 0.000 0.000 0.259 143 K C -0.573 176.127 176.600 0.167 0.000 0.960 143 K CA -0.500 55.905 56.287 0.196 0.000 0.872 143 K CB 0.842 33.505 32.500 0.272 0.000 1.079 143 K HN 0.603 nan 8.250 nan 0.000 0.440 144 D N 2.260 122.722 120.400 0.103 0.000 3.357 144 D HA -0.221 4.419 4.640 0.000 0.000 0.238 144 D C -1.384 174.985 176.300 0.115 0.000 1.126 144 D CA 1.302 55.337 54.000 0.059 0.000 0.984 144 D CB -1.035 39.810 40.800 0.075 0.000 0.925 144 D HN 0.537 nan 8.370 nan 0.000 0.414 145 Y N -0.900 119.458 120.300 0.098 0.000 2.615 145 Y HA 0.814 5.364 4.550 0.000 0.000 0.341 145 Y C -1.361 174.724 175.900 0.309 0.000 1.089 145 Y CA -1.612 56.524 58.100 0.059 0.000 1.049 145 Y CB 1.731 40.116 38.460 -0.124 0.000 1.296 145 Y HN 0.024 nan 8.280 nan 0.000 0.470 146 F N 2.843 123.012 119.950 0.365 0.000 2.672 146 F HA 0.682 5.209 4.527 0.000 0.000 0.311 146 F C -3.064 172.997 175.800 0.437 0.000 1.113 146 F CA -1.938 56.315 58.000 0.420 0.000 0.996 146 F CB 2.304 41.432 39.000 0.215 0.000 1.286 146 F HN 0.446 nan 8.300 nan 0.000 0.441 147 P HA 0.258 nan 4.420 nan 0.000 0.321 147 P C -0.925 176.301 177.300 -0.122 0.000 1.304 147 P CA -0.231 62.380 63.100 -0.814 0.000 0.759 147 P CB 0.898 32.025 31.700 -0.955 0.000 1.385 148 E N 0.166 120.169 120.200 -0.328 0.000 2.408 148 E HA 0.171 4.521 4.350 0.000 0.000 0.259 148 E C -1.823 174.651 176.600 -0.211 0.000 1.110 148 E CA -0.701 55.554 56.400 -0.242 0.000 0.929 148 E CB -0.457 29.014 29.700 -0.381 0.000 0.971 148 E HN 0.413 nan 8.360 nan 0.000 0.438 149 P HA 0.354 nan 4.420 nan 0.000 0.288 149 P C -0.967 176.189 177.300 -0.240 0.000 1.300 149 P CA -0.697 62.303 63.100 -0.168 0.000 0.910 149 P CB 1.334 32.956 31.700 -0.131 0.000 1.256 150 V N 0.525 120.308 119.914 -0.218 0.000 2.555 150 V HA 0.505 4.625 4.120 0.000 0.000 0.302 150 V C 0.297 176.306 176.094 -0.141 0.000 1.038 150 V CA -0.351 61.791 62.300 -0.263 0.000 0.887 150 V CB 1.743 33.280 31.823 -0.476 0.000 0.991 150 V HN 0.822 nan 8.190 nan 0.000 0.434 151 T N 2.092 116.571 114.554 -0.126 0.000 2.824 151 T HA 0.821 5.172 4.350 0.000 0.000 0.280 151 T C -0.800 173.845 174.700 -0.092 0.000 0.995 151 T CA -0.650 61.401 62.100 -0.083 0.000 1.009 151 T CB 1.613 70.438 68.868 -0.072 0.000 0.955 151 T HN 0.336 nan 8.240 nan 0.000 0.452 152 V N 3.004 122.875 119.914 -0.073 0.000 2.656 152 V HA 0.828 4.948 4.120 0.000 0.000 0.307 152 V C -0.104 175.931 176.094 -0.099 0.000 1.051 152 V CA -0.809 61.418 62.300 -0.121 0.000 0.893 152 V CB 1.894 33.653 31.823 -0.106 0.000 0.999 152 V HN 1.292 nan 8.190 nan 0.000 0.426 153 S N 2.121 117.717 115.700 -0.174 0.000 2.564 153 S HA 0.782 5.252 4.470 0.000 0.000 0.274 153 S C -1.794 172.689 174.600 -0.195 0.000 1.124 153 S CA -0.852 57.301 58.200 -0.079 0.000 0.869 153 S CB 1.616 64.804 63.200 -0.020 0.000 1.105 153 S HN 0.529 nan 8.310 nan 0.000 0.472 154 W N 1.447 122.760 121.300 0.022 0.000 2.478 154 W HA 0.549 5.209 4.660 0.000 0.000 0.318 154 W C 0.199 176.747 176.519 0.049 0.000 1.062 154 W CA -0.223 57.150 57.345 0.047 0.000 1.210 154 W CB 0.734 30.229 29.460 0.059 0.000 1.325 154 W HN 0.834 nan 8.180 nan 0.000 0.496 155 N N 2.219 121.074 118.700 0.258 0.000 2.716 155 N HA -0.253 4.487 4.740 0.000 0.000 0.250 155 N C 0.199 175.761 175.510 0.088 0.000 1.033 155 N CA 1.705 54.848 53.050 0.155 0.000 0.727 155 N CB -1.581 37.007 38.487 0.169 0.000 0.950 155 N HN 0.596 nan 8.380 nan 0.000 0.541 156 S N -3.386 112.345 115.700 0.051 0.000 3.476 156 S HA -0.174 4.296 4.470 0.000 0.000 0.309 156 S C 1.296 175.916 174.600 0.033 0.000 1.222 156 S CA 1.854 60.069 58.200 0.024 0.000 0.922 156 S CB -1.557 61.653 63.200 0.016 0.000 1.023 156 S HN 1.624 nan 8.310 nan 0.000 0.591 157 G N -0.378 108.458 108.800 0.060 0.000 2.201 157 G HA2 0.006 3.966 3.960 0.000 0.000 0.212 157 G HA3 0.006 3.966 3.960 0.000 0.000 0.212 157 G C 0.668 175.607 174.900 0.066 0.000 0.994 157 G CA 0.702 45.837 45.100 0.058 0.000 0.644 157 G HN 1.715 nan 8.290 nan 0.000 0.508 158 A N -0.822 122.044 122.820 0.076 0.000 2.235 158 A HA 0.651 4.971 4.320 0.000 0.000 0.208 158 A C 0.729 178.361 177.584 0.079 0.000 1.172 158 A CA 1.474 53.550 52.037 0.066 0.000 0.786 158 A CB 0.087 19.122 19.000 0.058 0.000 0.804 158 A HN 1.319 nan 8.150 nan 0.000 0.479 159 L N -0.630 120.659 121.223 0.111 0.000 2.439 159 L HA 0.521 4.861 4.340 0.000 0.000 0.270 159 L C 0.574 177.491 176.870 0.079 0.000 0.972 159 L CA 0.708 55.608 54.840 0.099 0.000 0.836 159 L CB 2.033 44.181 42.059 0.148 0.000 1.255 159 L HN 0.189 nan 8.230 nan 0.000 0.404 160 T N -1.331 113.236 114.554 0.021 0.000 2.993 160 T HA 0.182 4.532 4.350 0.000 0.000 0.260 160 T C 0.651 175.310 174.700 -0.067 0.000 0.939 160 T CA 0.400 62.495 62.100 -0.010 0.000 0.886 160 T CB 0.020 68.886 68.868 -0.004 0.000 1.209 160 T HN 0.466 nan 8.240 nan 0.000 0.518 161 S N 1.343 117.006 115.700 -0.062 0.000 2.488 161 S HA 0.461 4.931 4.470 0.000 0.000 0.278 161 S C 1.483 176.006 174.600 -0.128 0.000 1.259 161 S CA 0.676 58.827 58.200 -0.082 0.000 1.061 161 S CB -0.558 62.612 63.200 -0.050 0.000 0.910 161 S HN 1.416 nan 8.310 nan 0.000 0.491 162 G N 3.272 111.974 108.800 -0.164 0.000 2.160 162 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 162 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 162 G C -0.074 174.665 174.900 -0.269 0.000 1.022 162 G CA 0.125 45.113 45.100 -0.188 0.000 0.741 162 G HN 0.912 nan 8.290 nan 0.000 0.508 163 V N 2.059 121.770 119.914 -0.339 0.000 2.427 163 V HA 0.569 4.689 4.120 0.000 0.000 0.286 163 V C 0.057 175.877 176.094 -0.457 0.000 1.034 163 V CA -0.787 61.330 62.300 -0.305 0.000 0.893 163 V CB 1.559 33.289 31.823 -0.156 0.000 0.982 163 V HN 0.381 nan 8.190 nan 0.000 0.452 164 H N 2.332 121.324 119.070 -0.129 0.000 2.658 164 H HA 0.389 4.945 4.556 0.000 0.000 0.337 164 H C -0.642 174.560 175.328 -0.211 0.000 1.009 164 H CA -0.425 55.472 56.048 -0.252 0.000 1.231 164 H CB 2.124 31.614 29.762 -0.454 0.000 1.508 164 H HN 0.498 nan 8.280 nan 0.000 0.517 165 T N 5.150 119.669 114.554 -0.058 0.000 2.801 165 T HA 0.251 4.601 4.350 0.000 0.000 0.306 165 T C 0.334 175.028 174.700 -0.010 0.000 1.020 165 T CA -0.510 61.616 62.100 0.042 0.000 0.948 165 T CB -0.138 68.784 68.868 0.091 0.000 0.962 165 T HN 0.203 nan 8.240 nan 0.000 0.465 166 F N 3.814 123.849 119.950 0.141 0.000 2.450 166 F HA 0.320 4.847 4.527 0.000 0.000 0.339 166 F C -1.454 174.409 175.800 0.106 0.000 1.146 166 F CA -1.974 56.094 58.000 0.113 0.000 1.267 166 F CB -0.004 39.056 39.000 0.101 0.000 1.178 166 F HN 0.344 nan 8.300 nan 0.000 0.585 167 P HA 0.111 nan 4.420 nan 0.000 0.267 167 P C -1.032 176.397 177.300 0.213 0.000 1.200 167 P CA -0.321 62.900 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 2.533 125.463 122.820 0.185 0.000 2.477 168 A HA 0.347 4.667 4.320 0.000 0.000 0.246 168 A C -0.084 177.640 177.584 0.233 0.000 1.078 168 A CA -0.145 52.023 52.037 0.220 0.000 0.770 168 A CB -0.158 18.944 19.000 0.171 0.000 1.011 168 A HN 0.370 nan 8.150 nan 0.000 0.494 169 V N 3.614 123.656 119.914 0.213 0.000 2.472 169 V HA 0.314 4.434 4.120 0.000 0.000 0.290 169 V C 0.253 176.423 176.094 0.127 0.000 1.037 169 V CA -0.626 61.764 62.300 0.150 0.000 0.908 169 V CB 1.482 33.350 31.823 0.075 0.000 0.985 169 V HN 0.793 nan 8.190 nan 0.000 0.454 170 L N 4.622 125.870 121.223 0.043 0.000 2.260 170 L HA 0.403 4.743 4.340 0.000 0.000 0.289 170 L C 0.347 177.140 176.870 -0.128 0.000 1.057 170 L CA -0.145 54.586 54.840 -0.180 0.000 0.811 170 L CB 1.183 43.118 42.059 -0.207 0.000 1.184 170 L HN 0.802 nan 8.230 nan 0.000 0.429 171 Q N 1.208 120.916 119.800 -0.153 0.000 2.316 171 Q HA 0.103 4.443 4.340 0.000 0.000 0.215 171 Q C 1.285 177.226 176.000 -0.099 0.000 1.020 171 Q CA 0.053 55.798 55.803 -0.096 0.000 0.970 171 Q CB 1.124 29.814 28.738 -0.080 0.000 1.187 171 Q HN 0.796 nan 8.270 nan 0.000 0.546 172 S N -0.675 114.984 115.700 -0.069 0.000 2.419 172 S HA -0.165 4.305 4.470 0.000 0.000 0.233 172 S C 1.779 176.335 174.600 -0.074 0.000 1.016 172 S CA 1.320 59.482 58.200 -0.062 0.000 0.974 172 S CB -0.373 62.800 63.200 -0.044 0.000 0.786 172 S HN 0.650 nan 8.310 nan 0.000 0.492 173 S N 0.761 116.414 115.700 -0.079 0.000 2.555 173 S HA 0.336 4.806 4.470 0.000 0.000 0.230 173 S C 1.683 176.209 174.600 -0.123 0.000 0.978 173 S CA 0.541 58.690 58.200 -0.085 0.000 0.934 173 S CB -0.931 62.229 63.200 -0.067 0.000 0.766 173 S HN 1.516 nan 8.310 nan 0.000 0.533 174 G N -0.044 108.665 108.800 -0.152 0.000 2.143 174 G HA2 -0.197 3.763 3.960 0.000 0.000 0.249 174 G HA3 -0.197 3.763 3.960 0.000 0.000 0.249 174 G C -0.310 174.444 174.900 -0.244 0.000 0.981 174 G CA 0.255 45.232 45.100 -0.205 0.000 0.665 174 G HN 0.475 nan 8.290 nan 0.000 0.528 175 L N -0.072 121.027 121.223 -0.207 0.000 2.334 175 L HA 0.742 5.082 4.340 0.000 0.000 0.276 175 L C 0.314 177.012 176.870 -0.286 0.000 1.014 175 L CA -1.548 53.201 54.840 -0.152 0.000 0.815 175 L CB 1.084 43.100 42.059 -0.072 0.000 1.268 175 L HN 0.131 nan 8.230 nan 0.000 0.428 176 Y N 0.706 120.843 120.300 -0.270 0.000 2.301 176 Y HA 0.545 5.095 4.550 0.000 0.000 0.328 176 Y C 0.655 176.171 175.900 -0.640 0.000 1.242 176 Y CA 0.185 57.968 58.100 -0.528 0.000 1.323 176 Y CB 1.588 39.540 38.460 -0.848 0.000 1.266 176 Y HN 0.530 nan 8.280 nan 0.000 0.527 177 S N 2.894 118.518 115.700 -0.128 0.000 2.566 177 S HA 0.739 5.209 4.470 0.000 0.000 0.273 177 S C -1.793 172.910 174.600 0.173 0.000 1.157 177 S CA -0.717 57.510 58.200 0.045 0.000 0.938 177 S CB 0.319 63.550 63.200 0.052 0.000 1.087 177 S HN 0.612 nan 8.310 nan 0.000 0.474 178 L N 1.605 122.993 121.223 0.275 0.000 2.341 178 L HA 0.999 5.340 4.340 0.000 0.000 0.254 178 L C -0.795 176.216 176.870 0.235 0.000 1.040 178 L CA -0.572 54.423 54.840 0.258 0.000 0.837 178 L CB 1.675 43.919 42.059 0.308 0.000 1.425 178 L HN 0.458 nan 8.230 nan 0.000 0.414 179 S N -0.129 115.725 115.700 0.257 0.000 2.513 179 S HA 0.784 5.254 4.470 0.000 0.000 0.299 179 S C -0.690 174.161 174.600 0.418 0.000 1.087 179 S CA -0.692 57.677 58.200 0.282 0.000 1.012 179 S CB 1.538 64.852 63.200 0.191 0.000 1.044 179 S HN 0.790 nan 8.310 nan 0.000 0.485 180 S N 1.575 117.500 115.700 0.375 0.000 2.659 180 S HA 0.672 5.142 4.470 0.000 0.000 0.312 180 S C -0.976 173.924 174.600 0.501 0.000 1.114 180 S CA -0.512 57.942 58.200 0.423 0.000 1.063 180 S CB 0.864 64.280 63.200 0.359 0.000 0.996 180 S HN 0.633 nan 8.310 nan 0.000 0.478 181 V N 5.334 125.481 119.914 0.389 0.000 2.864 181 V HA 0.920 5.040 4.120 0.000 0.000 0.314 181 V C -0.925 175.169 176.094 -0.000 0.000 1.073 181 V CA -0.407 62.032 62.300 0.231 0.000 0.956 181 V CB 2.099 34.093 31.823 0.285 0.000 1.023 181 V HN 0.714 nan 8.190 nan 0.000 0.435 182 V N 4.827 124.597 119.914 -0.240 0.000 2.888 182 V HA 0.755 4.875 4.120 0.000 0.000 0.309 182 V C -0.301 175.598 176.094 -0.324 0.000 1.114 182 V CA 0.179 62.235 62.300 -0.407 0.000 0.940 182 V CB 2.739 34.020 31.823 -0.904 0.000 1.021 182 V HN 1.133 nan 8.190 nan 0.000 0.426 183 T N 3.835 118.253 114.554 -0.225 0.000 2.837 183 T HA 0.828 5.178 4.350 0.000 0.000 0.285 183 T C -0.370 174.204 174.700 -0.209 0.000 0.984 183 T CA -0.191 61.805 62.100 -0.173 0.000 1.049 183 T CB 1.329 70.150 68.868 -0.077 0.000 0.947 183 T HN 1.631 nan 8.240 nan 0.000 0.472 184 V N -1.035 118.762 119.914 -0.195 0.000 3.188 184 V HA 0.787 4.907 4.120 0.000 0.000 0.305 184 V C -3.206 172.849 176.094 -0.066 0.000 1.232 184 V CA -3.135 59.077 62.300 -0.146 0.000 1.043 184 V CB 1.392 33.069 31.823 -0.244 0.000 1.068 184 V HN 0.663 nan 8.190 nan 0.000 0.439 185 P HA 0.328 nan 4.420 nan 0.000 0.269 185 P C 0.694 178.004 177.300 0.017 0.000 1.215 185 P CA 0.149 63.251 63.100 0.004 0.000 0.780 185 P CB 0.870 32.582 31.700 0.020 0.000 0.898 186 S N 0.918 116.626 115.700 0.012 0.000 2.368 186 S HA -0.133 4.337 4.470 0.000 0.000 0.224 186 S C 1.818 176.439 174.600 0.034 0.000 1.029 186 S CA 1.789 60.000 58.200 0.019 0.000 0.988 186 S CB -0.841 62.366 63.200 0.011 0.000 0.838 186 S HN 0.681 nan 8.310 nan 0.000 0.462 187 S N 2.089 117.807 115.700 0.030 0.000 2.474 187 S HA -0.066 4.404 4.470 0.000 0.000 0.235 187 S C 1.844 176.468 174.600 0.041 0.000 0.997 187 S CA 1.022 59.240 58.200 0.030 0.000 0.949 187 S CB -0.571 62.642 63.200 0.021 0.000 0.766 187 S HN 0.596 nan 8.310 nan 0.000 0.517 188 S N 1.330 117.066 115.700 0.060 0.000 2.489 188 S HA 0.202 4.673 4.470 0.000 0.000 0.228 188 S C 0.658 175.318 174.600 0.100 0.000 0.995 188 S CA -0.302 57.944 58.200 0.077 0.000 0.934 188 S CB -0.824 62.445 63.200 0.116 0.000 0.771 188 S HN 0.500 nan 8.310 nan 0.000 0.522 189 L N 1.874 123.171 121.223 0.123 0.000 2.453 189 L HA 0.439 4.779 4.340 0.000 0.000 0.272 189 L C 1.727 178.641 176.870 0.073 0.000 1.182 189 L CA 0.679 55.603 54.840 0.139 0.000 0.858 189 L CB 0.178 42.307 42.059 0.117 0.000 1.120 189 L HN 0.500 nan 8.230 nan 0.000 0.474 190 G N 1.571 110.407 108.800 0.061 0.000 2.454 190 G HA2 -0.345 3.615 3.960 0.000 0.000 0.225 190 G HA3 -0.345 3.615 3.960 0.000 0.000 0.225 190 G C 0.908 175.809 174.900 0.002 0.000 1.138 190 G CA 0.470 45.589 45.100 0.030 0.000 0.667 190 G HN 0.574 nan 8.290 nan 0.000 0.512 191 T N 1.684 116.234 114.554 -0.007 0.000 2.735 191 T HA 0.178 4.528 4.350 0.000 0.000 0.256 191 T C 1.121 175.774 174.700 -0.078 0.000 1.042 191 T CA 1.323 63.405 62.100 -0.029 0.000 1.147 191 T CB -0.088 68.769 68.868 -0.018 0.000 0.865 191 T HN 0.392 nan 8.240 nan 0.000 0.421 192 Q N 1.895 121.617 119.800 -0.131 0.000 2.340 192 Q HA 0.289 4.629 4.340 0.000 0.000 0.249 192 Q C -0.694 175.047 176.000 -0.432 0.000 0.957 192 Q CA 0.437 56.053 55.803 -0.311 0.000 0.882 192 Q CB 1.053 29.523 28.738 -0.446 0.000 1.235 192 Q HN 0.246 nan 8.270 nan 0.000 0.439 193 T N 3.524 117.826 114.554 -0.419 0.000 2.756 193 T HA 0.390 4.740 4.350 0.000 0.000 0.290 193 T C -0.855 173.651 174.700 -0.323 0.000 0.985 193 T CA -0.343 61.593 62.100 -0.272 0.000 0.955 193 T CB 0.036 68.841 68.868 -0.104 0.000 0.930 193 T HN 0.214 nan 8.240 nan 0.000 0.451 194 Y N 3.894 124.265 120.300 0.118 0.000 2.417 194 Y HA 0.514 5.064 4.550 0.000 0.000 0.336 194 Y C 0.350 176.419 175.900 0.281 0.000 0.961 194 Y CA -1.745 56.483 58.100 0.214 0.000 1.215 194 Y CB -0.034 38.531 38.460 0.176 0.000 1.120 194 Y HN 0.588 nan 8.280 nan 0.000 0.499 195 I N 1.157 121.943 120.570 0.360 0.000 2.460 195 I HA 0.743 4.913 4.170 0.000 0.000 0.298 195 I C -0.321 175.836 176.117 0.067 0.000 0.989 195 I CA -1.191 60.224 61.300 0.192 0.000 1.173 195 I CB 1.410 39.456 38.000 0.078 0.000 1.338 195 I HN 0.571 nan 8.210 nan 0.000 0.456 196 c N 4.141 122.578 118.600 -0.271 0.000 2.322 196 c HA 0.665 5.235 4.570 0.000 0.000 0.324 196 c C -0.577 173.235 174.090 -0.463 0.000 1.284 196 c CA -0.507 55.319 56.329 -0.838 0.000 1.606 196 c CB -0.161 41.459 42.510 -1.483 0.000 2.251 196 c HN 0.868 nan 8.230 nan 0.000 0.502 197 N N 3.352 121.803 118.700 -0.415 0.000 2.527 197 N HA 0.478 5.218 4.740 0.000 0.000 0.236 197 N C -0.557 174.815 175.510 -0.230 0.000 0.999 197 N CA -0.293 52.615 53.050 -0.237 0.000 0.935 197 N CB 1.484 39.881 38.487 -0.150 0.000 1.132 197 N HN 0.659 nan 8.380 nan 0.000 0.511 198 V N 1.972 121.767 119.914 -0.198 0.000 2.509 198 V HA 0.416 4.536 4.120 0.000 0.000 0.284 198 V C 0.040 176.063 176.094 -0.119 0.000 1.047 198 V CA -0.635 61.567 62.300 -0.165 0.000 0.952 198 V CB 1.287 33.014 31.823 -0.161 0.000 0.988 198 V HN 0.637 nan 8.190 nan 0.000 0.469 199 N N 2.264 120.899 118.700 -0.107 0.000 2.480 199 N HA 0.262 5.002 4.740 0.000 0.000 0.289 199 N C -1.407 174.058 175.510 -0.074 0.000 1.073 199 N CA -0.529 52.474 53.050 -0.079 0.000 0.885 199 N CB 1.436 39.876 38.487 -0.078 0.000 1.421 199 N HN 0.863 nan 8.380 nan 0.000 0.503 200 H N 2.478 121.456 119.070 -0.154 0.000 2.691 200 H HA 0.357 4.913 4.556 0.000 0.000 0.281 200 H C 0.622 175.887 175.328 -0.104 0.000 1.121 200 H CA -0.316 55.629 56.048 -0.172 0.000 1.254 200 H CB 0.871 30.512 29.762 -0.201 0.000 1.390 200 H HN 0.447 nan 8.280 nan 0.000 0.491 201 K N 3.852 124.078 120.400 -0.290 0.000 2.026 201 K HA -0.059 4.261 4.320 0.000 0.000 0.208 201 K C -0.913 175.594 176.600 -0.156 0.000 1.048 201 K CA 1.420 57.598 56.287 -0.181 0.000 0.929 201 K CB -0.587 31.814 32.500 -0.165 0.000 0.713 201 K HN 0.506 nan 8.250 nan 0.000 0.439 202 P HA -0.048 nan 4.420 nan 0.000 0.242 202 P C 0.056 177.395 177.300 0.065 0.000 1.197 202 P CA 1.079 64.117 63.100 -0.104 0.000 0.765 202 P CB 0.238 31.853 31.700 -0.142 0.000 0.936 203 S N -2.112 113.695 115.700 0.178 0.000 2.952 203 S HA 0.147 4.617 4.470 0.000 0.000 0.251 203 S C 0.412 175.075 174.600 0.106 0.000 1.021 203 S CA -0.547 57.759 58.200 0.177 0.000 1.067 203 S CB -1.026 62.311 63.200 0.227 0.000 1.002 203 S HN -0.119 nan 8.310 nan 0.000 0.574 204 N N 2.413 121.150 118.700 0.062 0.000 2.708 204 N HA -0.124 4.616 4.740 0.000 0.000 0.251 204 N C -0.669 174.856 175.510 0.025 0.000 1.017 204 N CA 1.708 54.774 53.050 0.026 0.000 0.742 204 N CB -1.808 36.687 38.487 0.014 0.000 0.943 204 N HN 0.856 nan 8.380 nan 0.000 0.539 205 T N -1.273 113.308 114.554 0.044 0.000 2.743 205 T HA 0.400 4.750 4.350 0.000 0.000 0.292 205 T C 0.256 174.952 174.700 -0.007 0.000 0.972 205 T CA -0.673 61.435 62.100 0.014 0.000 0.967 205 T CB 2.401 71.271 68.868 0.004 0.000 0.926 205 T HN -0.063 nan 8.240 nan 0.000 0.459 206 K N 3.224 123.609 120.400 -0.024 0.000 2.425 206 K HA 0.538 4.858 4.320 0.000 0.000 0.259 206 K C -1.219 175.351 176.600 -0.050 0.000 0.978 206 K CA -0.613 55.651 56.287 -0.039 0.000 0.883 206 K CB 2.081 34.560 32.500 -0.034 0.000 1.110 206 K HN 0.490 nan 8.250 nan 0.000 0.436 207 V N 2.684 122.556 119.914 -0.069 0.000 2.604 207 V HA 0.314 4.434 4.120 0.000 0.000 0.305 207 V C -0.620 175.420 176.094 -0.091 0.000 1.043 207 V CA -0.927 61.326 62.300 -0.078 0.000 0.888 207 V CB 2.067 33.832 31.823 -0.097 0.000 0.995 207 V HN 0.569 nan 8.190 nan 0.000 0.429 208 D N 3.251 123.606 120.400 -0.074 0.000 2.434 208 D HA 0.262 4.902 4.640 0.000 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 -0.076 0.000 0.916 208 D CB 1.684 42.453 40.800 -0.052 0.000 1.041 208 D HN 0.401 nan 8.370 nan 0.000 0.501 209 K N 1.408 121.761 120.400 -0.077 0.000 2.297 209 K HA 0.135 4.455 4.320 0.000 0.000 0.286 209 K C 0.043 176.645 176.600 0.005 0.000 1.053 209 K CA -0.529 55.737 56.287 -0.036 0.000 0.940 209 K CB 0.957 33.429 32.500 -0.045 0.000 1.019 209 K HN -0.024 nan 8.250 nan 0.000 0.475 210 K N 3.738 124.164 120.400 0.043 0.000 2.297 210 K HA 0.194 4.514 4.320 0.000 0.000 0.286 210 K C -1.126 175.553 176.600 0.131 0.000 1.053 210 K CA -0.576 55.764 56.287 0.090 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 5.572 125.611 119.914 0.208 0.000 2.370 211 V HA 0.250 4.370 4.120 0.000 0.000 0.283 211 V C -0.352 175.871 176.094 0.216 0.000 1.023 211 V CA -0.522 61.916 62.300 0.230 0.000 0.857 211 V CB 1.031 33.054 31.823 0.333 0.000 0.985 211 V HN 0.927 nan 8.190 nan 0.000 0.443 212 E N 5.386 125.680 120.200 0.157 0.000 2.393 212 E HA 0.685 5.035 4.350 0.000 0.000 0.273 212 E C -3.095 173.569 176.600 0.106 0.000 0.918 212 E CA -2.534 53.947 56.400 0.134 0.000 0.773 212 E CB 2.073 31.834 29.700 0.101 0.000 1.275 212 E HN 0.371 nan 8.360 nan 0.000 0.451 213 P HA 0.102 nan 4.420 nan 0.000 0.276 213 P C -0.890 176.444 177.300 0.057 0.000 1.243 213 P CA -0.292 62.850 63.100 0.069 0.000 0.768 213 P CB 0.564 32.301 31.700 0.061 0.000 0.856 214 K N 2.514 122.945 120.400 0.052 0.000 2.379 214 K HA 0.040 4.360 4.320 0.000 0.000 0.284 214 K C 1.411 178.032 176.600 0.035 0.000 1.044 214 K CA 0.237 56.551 56.287 0.044 0.000 0.974 214 K CB 0.545 33.070 32.500 0.041 0.000 0.962 214 K HN 0.623 nan 8.250 nan 0.000 0.474 215 S N 3.027 118.746 115.700 0.032 0.000 2.411 215 S HA -0.337 4.133 4.470 0.000 0.000 0.293 215 S C 1.121 175.735 174.600 0.023 0.000 1.146 215 S CA 1.473 59.689 58.200 0.027 0.000 1.337 215 S CB -1.198 62.015 63.200 0.023 0.000 1.258 215 S HN 0.882 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 0.000 0.000 0.325 216 C CA 0.000 59.029 59.018 0.018 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