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 1q1y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTMKDIIRD GHPTLRQKAA ELELPLTKEE KETLIAMREF LVNSQDEEIA DATA SEQUENCE KRYGLRSGVG LAAPQINISK RMIAVLIPDD GSGKSYDYML VNPKIVSHSV DATA SEQUENCE QEAYLPTGEG XLSVDDNVAG LVHRHNRITI KAKDIEGNDI QLRLKGYPAI DATA SEQUENCE VFQHEIDHLN GVMFYDHIDK DHPLQPHTDA VEVLEH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.186 0.000 1.302 2 L N 4.262 125.489 121.223 0.007 0.000 2.417 2 L HA 0.643 4.983 4.340 -0.000 0.000 0.268 2 L C 0.663 177.618 176.870 0.141 0.000 1.158 2 L CA 0.176 55.036 54.840 0.032 0.000 0.819 2 L CB 1.283 43.346 42.059 0.006 0.000 1.112 2 L HN 0.882 nan 8.230 nan 0.000 0.458 3 T N -1.722 112.889 114.554 0.094 0.000 2.654 3 T HA 0.312 4.662 4.350 -0.000 0.000 0.289 3 T C 0.849 175.633 174.700 0.141 0.000 1.062 3 T CA -0.949 61.270 62.100 0.199 0.000 1.041 3 T CB 0.945 69.872 68.868 0.099 0.000 1.417 3 T HN 0.300 nan 8.240 nan 0.000 0.510 4 M N 0.988 120.699 119.600 0.186 0.000 2.267 4 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 4 M C 2.070 178.387 176.300 0.029 0.000 1.063 4 M CA 1.762 57.127 55.300 0.108 0.000 1.090 4 M CB -1.567 31.108 32.600 0.125 0.000 1.392 4 M HN 0.868 nan 8.290 nan 0.000 0.422 5 K N -0.692 119.727 120.400 0.032 0.000 2.362 5 K HA -0.116 4.204 4.320 -0.000 0.000 0.200 5 K C 0.792 177.379 176.600 -0.022 0.000 1.046 5 K CA 1.206 57.501 56.287 0.012 0.000 0.952 5 K CB -0.215 32.300 32.500 0.023 0.000 0.753 5 K HN 0.310 nan 8.250 nan 0.000 0.466 6 D N 0.944 121.309 120.400 -0.059 0.000 2.333 6 D HA 0.046 4.686 4.640 -0.000 0.000 0.208 6 D C 0.342 176.551 176.300 -0.151 0.000 0.984 6 D CA 0.273 54.211 54.000 -0.103 0.000 0.873 6 D CB 0.331 41.053 40.800 -0.130 0.000 0.935 6 D HN 0.163 nan 8.370 nan 0.000 0.521 7 I N 3.803 124.276 120.570 -0.162 0.000 2.363 7 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 7 I C 1.001 177.057 176.117 -0.101 0.000 1.075 7 I CA -0.511 60.683 61.300 -0.176 0.000 1.333 7 I CB -0.307 37.591 38.000 -0.171 0.000 1.415 7 I HN -0.082 nan 8.210 nan 0.000 0.502 8 I N 6.028 126.521 120.570 -0.127 0.000 2.696 8 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 8 I C 0.781 176.889 176.117 -0.015 0.000 1.129 8 I CA -0.626 60.626 61.300 -0.080 0.000 1.410 8 I CB 0.450 38.299 38.000 -0.251 0.000 1.399 8 I HN 0.532 nan 8.210 nan 0.000 0.579 9 R N 3.136 123.670 120.500 0.056 0.000 2.532 9 R HA 0.318 4.658 4.340 -0.000 0.000 0.272 9 R C -0.633 175.733 176.300 0.111 0.000 1.032 9 R CA -0.745 55.402 56.100 0.079 0.000 1.089 9 R CB 0.353 30.698 30.300 0.075 0.000 1.098 9 R HN 0.699 nan 8.270 nan 0.000 0.526 10 D N -0.222 120.250 120.400 0.121 0.000 2.531 10 D HA 0.146 4.786 4.640 -0.000 0.000 0.239 10 D C 1.049 177.414 176.300 0.110 0.000 1.144 10 D CA 2.267 56.350 54.000 0.139 0.000 0.869 10 D CB 0.283 41.186 40.800 0.172 0.000 1.160 10 D HN 0.735 nan 8.370 nan 0.000 0.484 11 G N 3.277 112.144 108.800 0.112 0.000 2.428 11 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.199 11 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.199 11 G C 0.330 175.277 174.900 0.078 0.000 1.005 11 G CA -0.054 45.090 45.100 0.073 0.000 0.671 11 G HN 0.760 nan 8.290 nan 0.000 0.485 12 H N 3.919 123.001 119.070 0.020 0.000 2.929 12 H HA 0.249 4.805 4.556 -0.000 0.000 0.317 12 H C -0.533 174.800 175.328 0.009 0.000 1.031 12 H CA -0.452 55.602 56.048 0.010 0.000 1.466 12 H CB 1.733 31.497 29.762 0.003 0.000 1.482 12 H HN 0.185 nan 8.280 nan 0.000 0.561 13 P HA -0.147 nan 4.420 nan 0.000 0.217 13 P C 1.266 178.676 177.300 0.184 0.000 1.148 13 P CA 1.267 64.442 63.100 0.125 0.000 0.828 13 P CB 0.170 31.888 31.700 0.030 0.000 0.783 14 T N 0.773 115.528 114.554 0.336 0.000 2.803 14 T HA -0.083 4.266 4.350 -0.000 0.000 0.269 14 T C 1.853 176.576 174.700 0.039 0.000 1.052 14 T CA 0.941 63.107 62.100 0.111 0.000 1.136 14 T CB -0.684 68.160 68.868 -0.040 0.000 0.864 14 T HN 0.129 nan 8.240 nan 0.000 0.467 15 L N 0.113 121.368 121.223 0.054 0.000 2.362 15 L HA 0.045 4.385 4.340 -0.000 0.000 0.219 15 L C 2.303 179.200 176.870 0.045 0.000 1.134 15 L CA 0.737 55.602 54.840 0.042 0.000 0.807 15 L CB -0.154 41.944 42.059 0.064 0.000 0.927 15 L HN 0.004 nan 8.230 nan 0.000 0.447 16 R N -0.534 119.991 120.500 0.043 0.000 2.432 16 R HA 0.235 4.575 4.340 -0.000 0.000 0.260 16 R C 0.181 176.488 176.300 0.012 0.000 0.935 16 R CA 0.055 56.166 56.100 0.017 0.000 1.080 16 R CB 0.284 30.595 30.300 0.018 0.000 1.155 16 R HN 0.441 nan 8.270 nan 0.000 0.531 17 Q N 0.496 120.308 119.800 0.020 0.000 2.199 17 Q HA 0.283 4.623 4.340 -0.000 0.000 0.232 17 Q C -0.295 175.710 176.000 0.010 0.000 0.969 17 Q CA -0.458 55.354 55.803 0.015 0.000 0.925 17 Q CB 1.567 30.317 28.738 0.021 0.000 1.198 17 Q HN -0.197 nan 8.270 nan 0.000 0.494 18 K N 0.697 121.102 120.400 0.008 0.000 2.253 18 K HA 0.422 4.742 4.320 -0.000 0.000 0.277 18 K C -0.918 175.688 176.600 0.010 0.000 1.053 18 K CA -0.291 56.001 56.287 0.008 0.000 0.892 18 K CB 0.805 33.308 32.500 0.006 0.000 1.102 18 K HN 0.667 nan 8.250 nan 0.000 0.469 19 A N 3.247 126.074 122.820 0.011 0.000 2.498 19 A HA 0.359 4.679 4.320 -0.000 0.000 0.239 19 A C -0.004 177.586 177.584 0.010 0.000 1.068 19 A CA 0.008 52.051 52.037 0.009 0.000 0.766 19 A CB 0.255 19.262 19.000 0.011 0.000 1.003 19 A HN 0.865 nan 8.150 nan 0.000 0.497 20 A N 1.820 124.644 122.820 0.008 0.000 2.354 20 A HA 0.509 4.829 4.320 -0.000 0.000 0.269 20 A C 0.361 177.951 177.584 0.011 0.000 1.109 20 A CA -0.260 51.782 52.037 0.008 0.000 0.800 20 A CB 0.027 19.030 19.000 0.006 0.000 1.045 20 A HN 0.941 nan 8.150 nan 0.000 0.489 21 E N 1.124 121.331 120.200 0.012 0.000 2.415 21 E HA 0.245 4.595 4.350 -0.000 0.000 0.262 21 E C -0.622 175.986 176.600 0.013 0.000 1.038 21 E CA -0.088 56.321 56.400 0.014 0.000 0.921 21 E CB 0.315 30.023 29.700 0.014 0.000 0.950 21 E HN 0.444 nan 8.360 nan 0.000 0.438 22 L N 3.614 124.846 121.223 0.015 0.000 2.325 22 L HA 0.309 4.649 4.340 -0.000 0.000 0.279 22 L C 0.270 177.148 176.870 0.014 0.000 1.054 22 L CA -0.155 54.693 54.840 0.014 0.000 0.804 22 L CB 1.232 43.301 42.059 0.017 0.000 1.200 22 L HN 0.667 nan 8.230 nan 0.000 0.436 23 E N 2.721 122.928 120.200 0.011 0.000 2.249 23 E HA 0.358 4.708 4.350 -0.000 0.000 0.280 23 E C -0.709 175.898 176.600 0.012 0.000 1.016 23 E CA -0.705 55.701 56.400 0.011 0.000 0.830 23 E CB 2.167 31.873 29.700 0.009 0.000 1.081 23 E HN 0.233 nan 8.360 nan 0.000 0.395 24 L N 4.285 125.515 121.223 0.013 0.000 2.322 24 L HA 0.423 4.763 4.340 -0.000 0.000 0.279 24 L C -1.513 175.364 176.870 0.011 0.000 1.036 24 L CA -1.636 53.212 54.840 0.014 0.000 0.807 24 L CB 0.574 42.643 42.059 0.016 0.000 1.226 24 L HN 0.366 nan 8.230 nan 0.000 0.433 25 P HA 0.320 nan 4.420 nan 0.000 0.276 25 P C -0.530 176.777 177.300 0.012 0.000 1.252 25 P CA -0.654 62.453 63.100 0.012 0.000 0.802 25 P CB 1.129 32.836 31.700 0.011 0.000 1.035 26 L N 0.807 122.038 121.223 0.013 0.000 2.452 26 L HA 0.184 4.524 4.340 -0.000 0.000 0.267 26 L C 1.582 178.457 176.870 0.009 0.000 1.188 26 L CA -0.435 54.413 54.840 0.012 0.000 0.821 26 L CB 0.179 42.246 42.059 0.014 0.000 1.102 26 L HN 0.582 nan 8.230 nan 0.000 0.470 27 T N -1.652 112.906 114.554 0.007 0.000 2.754 27 T HA 0.096 4.445 4.350 -0.000 0.000 0.286 27 T C 0.859 175.562 174.700 0.005 0.000 0.997 27 T CA -0.675 61.428 62.100 0.005 0.000 0.982 27 T CB 1.214 70.085 68.868 0.004 0.000 1.027 27 T HN 0.539 nan 8.240 nan 0.000 0.529 28 K N 0.281 120.683 120.400 0.004 0.000 2.097 28 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 28 K C 2.214 178.815 176.600 0.002 0.000 1.049 28 K CA 1.884 58.173 56.287 0.003 0.000 0.933 28 K CB -0.511 31.991 32.500 0.003 0.000 0.717 28 K HN 0.835 nan 8.250 nan 0.000 0.442 29 E N 0.345 120.545 120.200 0.001 0.000 2.077 29 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 29 E C 1.549 178.148 176.600 -0.002 0.000 0.989 29 E CA 1.378 57.777 56.400 -0.002 0.000 0.800 29 E CB -0.001 29.697 29.700 -0.003 0.000 0.746 29 E HN 0.466 nan 8.360 nan 0.000 0.452 30 E N 0.354 120.554 120.200 -0.000 0.000 2.106 30 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 30 E C 2.119 178.721 176.600 0.004 0.000 0.984 30 E CA 0.943 57.344 56.400 0.001 0.000 0.806 30 E CB 0.062 29.764 29.700 0.003 0.000 0.750 30 E HN 0.183 nan 8.360 nan 0.000 0.458 31 K N 0.928 121.332 120.400 0.006 0.000 2.057 31 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 31 K C 2.073 178.677 176.600 0.007 0.000 1.050 31 K CA 1.174 57.467 56.287 0.009 0.000 0.935 31 K CB -0.041 32.465 32.500 0.010 0.000 0.715 31 K HN 0.129 nan 8.250 nan 0.000 0.439 32 E N 0.084 120.286 120.200 0.003 0.000 2.110 32 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 32 E C 1.965 178.564 176.600 -0.002 0.000 0.988 32 E CA 1.370 57.770 56.400 0.001 0.000 0.804 32 E CB -0.051 29.648 29.700 -0.002 0.000 0.745 32 E HN 0.257 nan 8.360 nan 0.000 0.458 33 T N 1.514 116.065 114.554 -0.005 0.000 2.708 33 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 33 T C 1.791 176.487 174.700 -0.007 0.000 1.037 33 T CA 0.806 62.899 62.100 -0.012 0.000 1.146 33 T CB -0.222 68.635 68.868 -0.017 0.000 0.865 33 T HN 0.028 nan 8.240 nan 0.000 0.435 34 L N 0.987 122.211 121.223 0.002 0.000 2.046 34 L HA 0.080 4.420 4.340 -0.000 0.000 0.208 34 L C 2.108 178.988 176.870 0.018 0.000 1.077 34 L CA 1.449 56.295 54.840 0.011 0.000 0.747 34 L CB -0.664 41.407 42.059 0.020 0.000 0.896 34 L HN 0.294 nan 8.230 nan 0.000 0.432 35 I N -0.707 119.872 120.570 0.015 0.000 2.315 35 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 35 I C 2.484 178.613 176.117 0.021 0.000 1.117 35 I CA 1.088 62.398 61.300 0.017 0.000 1.404 35 I CB -0.549 37.458 38.000 0.011 0.000 1.071 35 I HN 0.325 nan 8.210 nan 0.000 0.419 36 A N 0.398 123.227 122.820 0.016 0.000 1.969 36 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 36 A C 2.320 179.935 177.584 0.053 0.000 1.169 36 A CA 1.296 53.348 52.037 0.024 0.000 0.635 36 A CB -0.457 18.546 19.000 0.005 0.000 0.810 36 A HN 0.316 nan 8.150 nan 0.000 0.445 37 M N -1.257 118.363 119.600 0.034 0.000 2.132 37 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 37 M C 2.380 178.744 176.300 0.107 0.000 1.065 37 M CA 1.901 57.228 55.300 0.046 0.000 1.122 37 M CB -0.257 32.344 32.600 0.002 0.000 1.365 37 M HN 0.504 nan 8.290 nan 0.000 0.411 38 R N 0.393 120.934 120.500 0.068 0.000 2.075 38 R HA -0.201 4.139 4.340 -0.000 0.000 0.232 38 R C 1.982 178.318 176.300 0.060 0.000 1.126 38 R CA 1.781 57.918 56.100 0.061 0.000 0.963 38 R CB -0.126 30.197 30.300 0.038 0.000 0.858 38 R HN 0.162 nan 8.270 nan 0.000 0.435 39 E N 0.069 120.302 120.200 0.056 0.000 2.153 39 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 39 E C 1.517 178.140 176.600 0.038 0.000 0.988 39 E CA 1.301 57.721 56.400 0.032 0.000 0.811 39 E CB -0.402 29.311 29.700 0.023 0.000 0.746 39 E HN 0.432 nan 8.360 nan 0.000 0.466 40 F N 0.438 120.365 119.950 -0.038 0.000 2.102 40 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 40 F C 1.714 177.499 175.800 -0.026 0.000 1.105 40 F CA 1.453 59.429 58.000 -0.040 0.000 1.239 40 F CB -0.220 38.754 39.000 -0.043 0.000 0.991 40 F HN 0.028 nan 8.300 nan 0.000 0.474 41 L N -0.566 120.653 121.223 -0.006 0.000 2.046 41 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 41 L C 2.417 179.198 176.870 -0.148 0.000 1.077 41 L CA 1.106 55.889 54.840 -0.095 0.000 0.747 41 L CB -1.065 41.017 42.059 0.038 0.000 0.896 41 L HN 0.038 nan 8.230 nan 0.000 0.432 42 V N 0.328 120.191 119.914 -0.086 0.000 2.252 42 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 42 V C 2.301 178.329 176.094 -0.110 0.000 1.056 42 V CA 2.104 64.360 62.300 -0.072 0.000 1.022 42 V CB -0.728 31.071 31.823 -0.041 0.000 0.641 42 V HN 0.503 nan 8.190 nan 0.000 0.445 43 N N 0.679 119.288 118.700 -0.152 0.000 2.120 43 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 43 N C 2.158 177.544 175.510 -0.206 0.000 1.024 43 N CA 1.882 54.840 53.050 -0.153 0.000 0.852 43 N CB -0.538 37.852 38.487 -0.161 0.000 1.003 43 N HN 0.669 nan 8.380 nan 0.000 0.424 44 S N 0.475 115.946 115.700 -0.382 0.000 2.419 44 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 44 S C 1.657 176.151 174.600 -0.177 0.000 1.016 44 S CA 0.921 58.905 58.200 -0.361 0.000 0.974 44 S CB -0.248 62.618 63.200 -0.556 0.000 0.786 44 S HN 0.348 nan 8.310 nan 0.000 0.492 45 Q N 0.683 120.400 119.800 -0.139 0.000 2.425 45 Q HA 0.179 4.519 4.340 -0.000 0.000 0.204 45 Q C -0.157 175.810 176.000 -0.054 0.000 0.933 45 Q CA 0.134 55.891 55.803 -0.077 0.000 0.939 45 Q CB 0.155 28.859 28.738 -0.056 0.000 1.044 45 Q HN 0.561 nan 8.270 nan 0.000 0.513 46 D N 1.099 121.464 120.400 -0.058 0.000 2.347 46 D HA -0.027 4.613 4.640 -0.000 0.000 0.235 46 D C 0.503 176.787 176.300 -0.028 0.000 1.149 46 D CA 0.093 54.073 54.000 -0.034 0.000 0.850 46 D CB 1.126 41.911 40.800 -0.025 0.000 1.061 46 D HN 0.156 nan 8.370 nan 0.000 0.487 47 E N 3.200 123.386 120.200 -0.024 0.000 2.065 47 E HA -0.294 4.056 4.350 -0.000 0.000 0.201 47 E C 1.345 177.933 176.600 -0.019 0.000 1.016 47 E CA 1.569 57.957 56.400 -0.021 0.000 0.818 47 E CB 0.205 29.894 29.700 -0.018 0.000 0.749 47 E HN 0.683 nan 8.360 nan 0.000 0.453 48 E N 0.027 120.217 120.200 -0.017 0.000 2.047 48 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 48 E C 2.223 178.812 176.600 -0.019 0.000 0.987 48 E CA 1.383 57.770 56.400 -0.021 0.000 0.799 48 E CB -0.118 29.571 29.700 -0.018 0.000 0.752 48 E HN 0.369 nan 8.360 nan 0.000 0.449 49 I N 0.927 121.504 120.570 0.012 0.000 2.226 49 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 49 I C 2.588 178.761 176.117 0.094 0.000 1.100 49 I CA 0.971 62.317 61.300 0.077 0.000 1.374 49 I CB -0.372 37.690 38.000 0.102 0.000 1.057 49 I HN 0.197 nan 8.210 nan 0.000 0.413 50 A N 0.690 123.527 122.820 0.028 0.000 1.940 50 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 50 A C 2.402 179.995 177.584 0.015 0.000 1.176 50 A CA 1.953 53.997 52.037 0.012 0.000 0.631 50 A CB -0.515 18.465 19.000 -0.033 0.000 0.814 50 A HN 0.378 nan 8.150 nan 0.000 0.446 51 K N -0.509 119.882 120.400 -0.014 0.000 2.062 51 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 51 K C 2.336 178.892 176.600 -0.072 0.000 1.051 51 K CA 1.266 57.534 56.287 -0.032 0.000 0.941 51 K CB -0.211 32.266 32.500 -0.038 0.000 0.719 51 K HN 0.425 nan 8.250 nan 0.000 0.440 52 R N -0.588 119.826 120.500 -0.143 0.000 2.096 52 R HA -0.145 4.194 4.340 -0.000 0.000 0.235 52 R C 0.726 176.765 176.300 -0.436 0.000 1.127 52 R CA 1.550 57.451 56.100 -0.331 0.000 0.968 52 R CB -0.020 29.978 30.300 -0.502 0.000 0.861 52 R HN 0.258 nan 8.270 nan 0.000 0.440 53 Y N -0.579 119.718 120.300 -0.004 0.000 2.636 53 Y HA 0.335 4.885 4.550 -0.000 0.000 0.260 53 Y C 0.847 176.757 175.900 0.017 0.000 1.177 53 Y CA -0.058 58.048 58.100 0.009 0.000 1.209 53 Y CB 0.864 39.331 38.460 0.011 0.000 1.166 53 Y HN 0.249 nan 8.280 nan 0.000 0.531 54 G N 1.623 110.478 108.800 0.092 0.000 2.395 54 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.300 54 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.300 54 G C -0.129 174.826 174.900 0.092 0.000 0.998 54 G CA 0.128 45.272 45.100 0.073 0.000 1.046 54 G HN 0.356 nan 8.290 nan 0.000 0.513 55 L N -0.852 120.418 121.223 0.079 0.000 2.334 55 L HA 0.509 4.849 4.340 -0.000 0.000 0.277 55 L C 1.133 178.018 176.870 0.025 0.000 1.075 55 L CA -0.945 53.928 54.840 0.054 0.000 0.804 55 L CB 1.261 43.287 42.059 -0.056 0.000 1.174 55 L HN 0.265 nan 8.230 nan 0.000 0.438 56 R N 1.615 122.153 120.500 0.064 0.000 2.221 56 R HA 0.205 4.545 4.340 -0.000 0.000 0.327 56 R C -0.130 176.176 176.300 0.011 0.000 1.033 56 R CA -0.251 55.880 56.100 0.053 0.000 0.887 56 R CB 1.320 31.679 30.300 0.098 0.000 1.057 56 R HN 0.678 nan 8.270 nan 0.000 0.455 57 S N 2.265 117.954 115.700 -0.018 0.000 2.537 57 S HA 0.351 4.821 4.470 -0.000 0.000 0.286 57 S C -0.146 174.446 174.600 -0.014 0.000 1.299 57 S CA 0.286 58.460 58.200 -0.044 0.000 1.067 57 S CB 0.563 63.743 63.200 -0.034 0.000 0.864 57 S HN 0.791 nan 8.310 nan 0.000 0.494 58 G N 1.457 110.244 108.800 -0.022 0.000 2.690 58 G HA2 0.514 4.474 3.960 -0.000 0.000 0.291 58 G HA3 0.514 4.474 3.960 -0.000 0.000 0.291 58 G C 0.046 174.945 174.900 -0.001 0.000 1.403 58 G CA -0.198 44.910 45.100 0.012 0.000 0.864 58 G HN 1.241 nan 8.290 nan 0.000 0.480 59 V N -2.170 117.733 119.914 -0.018 0.000 3.477 59 V HA 0.709 4.829 4.120 -0.000 0.000 0.297 59 V C 0.643 176.694 176.094 -0.072 0.000 1.433 59 V CA 0.567 62.852 62.300 -0.025 0.000 1.052 59 V CB 0.253 32.075 31.823 -0.001 0.000 0.895 59 V HN 1.361 nan 8.190 nan 0.000 0.438 60 G N 0.262 109.022 108.800 -0.067 0.000 2.718 60 G HA2 0.678 4.638 3.960 -0.000 0.000 0.295 60 G HA3 0.678 4.638 3.960 -0.000 0.000 0.295 60 G C -2.284 172.608 174.900 -0.013 0.000 1.421 60 G CA -0.683 44.363 45.100 -0.089 0.000 0.902 60 G HN 0.388 nan 8.290 nan 0.000 0.501 61 L N 0.683 121.896 121.223 -0.017 0.000 2.513 61 L HA 0.853 5.193 4.340 -0.000 0.000 0.261 61 L C -0.453 176.387 176.870 -0.050 0.000 0.945 61 L CA -0.481 54.340 54.840 -0.031 0.000 0.848 61 L CB 1.928 43.977 42.059 -0.017 0.000 1.334 61 L HN 1.172 nan 8.230 nan 0.000 0.407 62 A N 3.119 125.881 122.820 -0.097 0.000 2.337 62 A HA 0.792 5.112 4.320 -0.000 0.000 0.329 62 A C 0.974 178.488 177.584 -0.116 0.000 1.146 62 A CA -0.027 51.966 52.037 -0.073 0.000 0.800 62 A CB 1.431 20.418 19.000 -0.023 0.000 1.220 62 A HN 1.349 nan 8.150 nan 0.000 0.472 63 A N 2.629 125.406 122.820 -0.072 0.000 1.927 63 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 63 A C -0.426 177.091 177.584 -0.111 0.000 1.185 63 A CA 2.427 54.416 52.037 -0.081 0.000 0.639 63 A CB -1.686 17.287 19.000 -0.046 0.000 0.820 63 A HN 0.599 nan 8.150 nan 0.000 0.451 64 P HA -0.162 nan 4.420 nan 0.000 0.219 64 P C 1.287 178.472 177.300 -0.191 0.000 1.146 64 P CA 1.350 64.378 63.100 -0.120 0.000 0.808 64 P CB -0.116 31.542 31.700 -0.070 0.000 0.779 65 Q N -0.642 119.011 119.800 -0.244 0.000 2.291 65 Q HA -0.056 4.284 4.340 -0.000 0.000 0.205 65 Q C 1.448 177.299 176.000 -0.247 0.000 0.970 65 Q CA 0.812 56.448 55.803 -0.278 0.000 0.876 65 Q CB -0.344 28.189 28.738 -0.341 0.000 0.935 65 Q HN 0.428 nan 8.270 nan 0.000 0.455 66 I N -3.281 117.155 120.570 -0.223 0.000 3.816 66 I HA 0.340 4.510 4.170 -0.000 0.000 0.334 66 I C -0.215 175.796 176.117 -0.177 0.000 1.551 66 I CA -0.541 60.637 61.300 -0.204 0.000 1.153 66 I CB 0.159 38.043 38.000 -0.193 0.000 1.197 66 I HN -0.049 nan 8.210 nan 0.000 0.439 67 N N 2.226 120.797 118.700 -0.215 0.000 2.754 67 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 67 N C -0.842 174.596 175.510 -0.119 0.000 1.093 67 N CA 0.738 53.660 53.050 -0.212 0.000 0.699 67 N CB -1.214 37.142 38.487 -0.219 0.000 1.016 67 N HN 0.714 nan 8.380 nan 0.000 0.552 68 I N 0.136 120.645 120.570 -0.102 0.000 2.420 68 I HA 0.120 4.290 4.170 -0.000 0.000 0.282 68 I C 0.490 176.576 176.117 -0.052 0.000 1.019 68 I CA -0.588 60.673 61.300 -0.064 0.000 1.130 68 I CB 1.582 39.547 38.000 -0.059 0.000 1.262 68 I HN 0.057 nan 8.210 nan 0.000 0.454 69 S N 6.802 122.482 115.700 -0.034 0.000 4.085 69 S HA 0.237 4.707 4.470 -0.000 0.000 0.189 69 S C -0.072 174.522 174.600 -0.010 0.000 1.392 69 S CA -0.135 58.053 58.200 -0.020 0.000 0.972 69 S CB -0.702 62.493 63.200 -0.008 0.000 1.482 69 S HN 0.443 nan 8.310 nan 0.000 0.446 70 K N 1.256 121.649 120.400 -0.012 0.000 2.426 70 K HA 0.393 4.713 4.320 -0.000 0.000 0.251 70 K C -0.504 176.099 176.600 0.003 0.000 0.941 70 K CA -0.913 55.372 56.287 -0.003 0.000 0.808 70 K CB 1.561 34.059 32.500 -0.005 0.000 1.265 70 K HN 0.158 nan 8.250 nan 0.000 0.432 71 R N 2.584 123.092 120.500 0.013 0.000 3.268 71 R HA 0.232 4.572 4.340 -0.000 0.000 0.217 71 R C -0.374 175.943 176.300 0.028 0.000 1.568 71 R CA 0.248 56.361 56.100 0.023 0.000 1.322 71 R CB -0.316 30.000 30.300 0.027 0.000 1.280 71 R HN 0.357 nan 8.270 nan 0.000 0.667 72 M N 3.231 122.844 119.600 0.022 0.000 2.446 72 M HA 0.546 5.026 4.480 -0.000 0.000 0.294 72 M C -0.530 175.784 176.300 0.023 0.000 1.158 72 M CA -0.918 54.398 55.300 0.027 0.000 0.899 72 M CB 2.563 35.173 32.600 0.016 0.000 1.687 72 M HN 0.286 nan 8.290 nan 0.000 0.455 73 I N -0.665 119.927 120.570 0.036 0.000 2.994 73 I HA 1.053 5.223 4.170 -0.000 0.000 0.306 73 I C -1.526 174.604 176.117 0.022 0.000 1.195 73 I CA -0.919 60.392 61.300 0.018 0.000 1.001 73 I CB 2.444 40.455 38.000 0.017 0.000 1.244 73 I HN 0.747 nan 8.210 nan 0.000 0.437 74 A N 3.539 126.353 122.820 -0.009 0.000 2.374 74 A HA 0.833 5.153 4.320 -0.000 0.000 0.305 74 A C -1.286 176.260 177.584 -0.063 0.000 1.053 74 A CA -0.618 51.422 52.037 0.005 0.000 0.726 74 A CB 1.839 20.856 19.000 0.028 0.000 1.229 74 A HN 0.569 nan 8.150 nan 0.000 0.431 75 V N 2.501 122.375 119.914 -0.066 0.000 2.588 75 V HA 0.608 4.728 4.120 -0.000 0.000 0.304 75 V C -1.098 175.007 176.094 0.018 0.000 1.042 75 V CA -0.401 61.803 62.300 -0.161 0.000 0.877 75 V CB 1.636 33.119 31.823 -0.567 0.000 0.996 75 V HN 0.813 nan 8.190 nan 0.000 0.425 76 L N 6.831 128.063 121.223 0.014 0.000 2.492 76 L HA 0.612 4.952 4.340 -0.000 0.000 0.258 76 L C -0.956 175.966 176.870 0.086 0.000 1.028 76 L CA 0.324 55.203 54.840 0.066 0.000 0.900 76 L CB 0.932 43.011 42.059 0.033 0.000 1.191 76 L HN 0.565 nan 8.230 nan 0.000 0.459 77 I N 6.811 127.487 120.570 0.176 0.000 2.328 77 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 77 I C -1.927 174.320 176.117 0.216 0.000 1.012 77 I CA -1.717 59.718 61.300 0.225 0.000 1.195 77 I CB 1.515 39.715 38.000 0.333 0.000 1.350 77 I HN 0.405 nan 8.210 nan 0.000 0.464 78 P HA -0.006 nan 4.420 nan 0.000 0.272 78 P C -0.563 176.796 177.300 0.098 0.000 1.240 78 P CA -0.304 62.848 63.100 0.086 0.000 0.791 78 P CB 0.737 32.465 31.700 0.047 0.000 0.978 79 D N 1.032 121.467 120.400 0.059 0.000 2.531 79 D HA -0.090 4.550 4.640 -0.000 0.000 0.239 79 D C 0.716 177.055 176.300 0.066 0.000 1.144 79 D CA 0.305 54.338 54.000 0.055 0.000 0.869 79 D CB 0.244 41.058 40.800 0.023 0.000 1.160 79 D HN 0.291 nan 8.370 nan 0.000 0.484 80 D N 2.561 123.019 120.400 0.098 0.000 2.349 80 D HA 0.113 4.753 4.640 -0.000 0.000 0.215 80 D C 1.403 177.745 176.300 0.070 0.000 1.016 80 D CA 0.621 54.680 54.000 0.098 0.000 0.870 80 D CB 0.179 41.099 40.800 0.199 0.000 0.917 80 D HN 0.581 nan 8.370 nan 0.000 0.524 81 G N -0.058 108.775 108.800 0.055 0.000 2.296 81 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.188 81 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.188 81 G C 1.043 175.961 174.900 0.031 0.000 1.000 81 G CA 0.379 45.498 45.100 0.031 0.000 0.672 81 G HN 0.539 nan 8.290 nan 0.000 0.483 82 S N 0.300 116.031 115.700 0.052 0.000 2.575 82 S HA 0.438 4.908 4.470 -0.000 0.000 0.215 82 S C 2.106 176.727 174.600 0.035 0.000 0.966 82 S CA 1.408 59.636 58.200 0.047 0.000 0.911 82 S CB 0.445 63.690 63.200 0.076 0.000 0.780 82 S HN 2.306 nan 8.310 nan 0.000 0.514 83 G N 1.068 109.884 108.800 0.027 0.000 2.176 83 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 83 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 83 G C -0.087 174.805 174.900 -0.014 0.000 0.979 83 G CA 0.150 45.254 45.100 0.005 0.000 0.641 83 G HN 0.575 nan 8.290 nan 0.000 0.530 84 K N 1.179 121.582 120.400 0.006 0.000 2.201 84 K HA 0.580 4.900 4.320 -0.000 0.000 0.278 84 K C 0.152 176.694 176.600 -0.097 0.000 1.027 84 K CA 0.359 56.609 56.287 -0.061 0.000 0.909 84 K CB 1.425 33.952 32.500 0.046 0.000 1.062 84 K HN 0.482 nan 8.250 nan 0.000 0.465 85 S N 1.750 117.263 115.700 -0.311 0.000 2.564 85 S HA 0.533 5.003 4.470 -0.000 0.000 0.274 85 S C -1.421 172.888 174.600 -0.484 0.000 1.124 85 S CA -0.977 57.100 58.200 -0.205 0.000 0.869 85 S CB 0.708 63.865 63.200 -0.071 0.000 1.105 85 S HN 0.443 nan 8.310 nan 0.000 0.472 86 Y N 0.578 120.974 120.300 0.161 0.000 2.326 86 Y HA 0.587 5.137 4.550 -0.000 0.000 0.329 86 Y C -0.519 175.481 175.900 0.167 0.000 0.973 86 Y CA -0.784 57.484 58.100 0.279 0.000 1.162 86 Y CB 1.718 40.435 38.460 0.429 0.000 1.147 86 Y HN 0.770 nan 8.280 nan 0.000 0.456 87 D N 3.640 124.065 120.400 0.041 0.000 2.375 87 D HA 0.277 4.917 4.640 -0.000 0.000 0.259 87 D C -1.793 174.371 176.300 -0.227 0.000 1.235 87 D CA -0.410 53.559 54.000 -0.052 0.000 0.924 87 D CB 0.230 40.957 40.800 -0.122 0.000 1.143 87 D HN 0.417 nan 8.370 nan 0.000 0.529 88 Y N 1.501 121.894 120.300 0.156 0.000 2.457 88 Y HA 0.459 5.009 4.550 -0.000 0.000 0.343 88 Y C 0.258 176.225 175.900 0.111 0.000 0.994 88 Y CA -0.904 57.298 58.100 0.169 0.000 1.031 88 Y CB 2.177 40.832 38.460 0.324 0.000 1.246 88 Y HN 0.086 nan 8.280 nan 0.000 0.449 89 M N 5.376 125.121 119.600 0.243 0.000 2.078 89 M HA 0.485 4.965 4.480 -0.000 0.000 0.320 89 M C -1.438 174.967 176.300 0.175 0.000 0.969 89 M CA -0.263 55.129 55.300 0.153 0.000 0.929 89 M CB 0.981 33.636 32.600 0.092 0.000 1.504 89 M HN 0.437 nan 8.290 nan 0.000 0.419 90 L N 3.514 124.836 121.223 0.165 0.000 2.334 90 L HA 0.741 5.081 4.340 -0.000 0.000 0.276 90 L C -0.601 176.327 176.870 0.097 0.000 1.014 90 L CA -1.144 53.785 54.840 0.149 0.000 0.815 90 L CB 2.130 44.301 42.059 0.187 0.000 1.268 90 L HN 0.320 nan 8.230 nan 0.000 0.428 91 V N 2.238 122.199 119.914 0.079 0.000 2.459 91 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 91 V C -0.042 176.083 176.094 0.051 0.000 1.029 91 V CA -0.706 61.628 62.300 0.056 0.000 0.874 91 V CB 1.447 33.298 31.823 0.046 0.000 0.985 91 V HN 0.895 nan 8.190 nan 0.000 0.438 92 N N 2.398 121.125 118.700 0.044 0.000 2.725 92 N HA -0.119 4.621 4.740 -0.000 0.000 0.251 92 N C -2.169 173.368 175.510 0.044 0.000 1.031 92 N CA 0.531 53.604 53.050 0.039 0.000 0.720 92 N CB -1.102 37.403 38.487 0.030 0.000 0.930 92 N HN 0.548 nan 8.380 nan 0.000 0.543 93 P HA 0.182 nan 4.420 nan 0.000 0.271 93 P C -0.144 177.187 177.300 0.051 0.000 1.216 93 P CA 0.372 63.510 63.100 0.063 0.000 0.776 93 P CB 1.138 32.901 31.700 0.105 0.000 0.881 94 K N 3.034 123.455 120.400 0.036 0.000 2.535 94 K HA 0.410 4.730 4.320 -0.000 0.000 0.251 94 K C -0.834 175.781 176.600 0.024 0.000 0.942 94 K CA -0.787 55.520 56.287 0.033 0.000 0.798 94 K CB 1.590 34.106 32.500 0.026 0.000 1.267 94 K HN 0.338 nan 8.250 nan 0.000 0.434 95 I N 5.533 126.126 120.570 0.039 0.000 2.379 95 I HA 0.016 4.186 4.170 -0.000 0.000 0.290 95 I C 1.434 177.575 176.117 0.041 0.000 1.063 95 I CA -0.321 61.005 61.300 0.043 0.000 1.351 95 I CB 1.210 39.259 38.000 0.083 0.000 1.410 95 I HN 0.539 nan 8.210 nan 0.000 0.505 96 V N 2.341 122.262 119.914 0.012 0.000 3.174 96 V HA 0.190 4.310 4.120 -0.000 0.000 0.254 96 V C 0.674 176.751 176.094 -0.028 0.000 1.120 96 V CA 0.616 62.913 62.300 -0.004 0.000 1.114 96 V CB -0.340 31.473 31.823 -0.017 0.000 0.756 96 V HN 0.752 nan 8.190 nan 0.000 0.467 97 S N 0.509 116.188 115.700 -0.034 0.000 2.565 97 S HA 0.766 5.236 4.470 -0.000 0.000 0.269 97 S C -0.907 173.641 174.600 -0.086 0.000 1.153 97 S CA -0.149 57.977 58.200 -0.123 0.000 0.835 97 S CB 2.080 65.209 63.200 -0.119 0.000 1.122 97 S HN 1.157 nan 8.310 nan 0.000 0.462 98 H N -1.566 117.411 119.070 -0.154 0.000 3.003 98 H HA 0.759 5.315 4.556 -0.000 0.000 0.327 98 H C -0.560 174.662 175.328 -0.177 0.000 1.353 98 H CA -0.436 55.493 56.048 -0.198 0.000 1.142 98 H CB 0.379 29.894 29.762 -0.412 0.000 1.864 98 H HN 0.911 nan 8.280 nan 0.000 0.529 99 S N -0.089 115.658 115.700 0.078 0.000 2.603 99 S HA 0.233 4.703 4.470 -0.000 0.000 0.268 99 S C 0.739 175.445 174.600 0.177 0.000 1.317 99 S CA -0.185 58.061 58.200 0.076 0.000 1.012 99 S CB 1.328 64.585 63.200 0.095 0.000 0.926 99 S HN 0.513 nan 8.310 nan 0.000 0.539 100 V N 0.869 120.852 119.914 0.114 0.000 2.535 100 V HA 0.026 4.146 4.120 -0.000 0.000 0.246 100 V C 1.567 177.767 176.094 0.176 0.000 1.045 100 V CA 1.228 63.618 62.300 0.149 0.000 1.058 100 V CB -0.839 31.031 31.823 0.078 0.000 0.689 100 V HN 0.958 nan 8.190 nan 0.000 0.461 101 Q N 1.259 121.143 119.800 0.140 0.000 2.330 101 Q HA 0.037 4.377 4.340 -0.000 0.000 0.279 101 Q C -0.163 175.946 176.000 0.181 0.000 1.024 101 Q CA 0.376 56.263 55.803 0.141 0.000 0.900 101 Q CB 0.554 29.356 28.738 0.106 0.000 1.221 101 Q HN 0.598 nan 8.270 nan 0.000 0.396 102 E N 0.957 121.273 120.200 0.193 0.000 2.254 102 E HA 0.731 5.081 4.350 -0.000 0.000 0.261 102 E C -1.234 175.488 176.600 0.203 0.000 1.051 102 E CA -0.810 55.716 56.400 0.209 0.000 0.902 102 E CB 1.630 31.490 29.700 0.267 0.000 1.168 102 E HN 0.681 nan 8.360 nan 0.000 0.423 103 A N 0.993 123.916 122.820 0.172 0.000 2.566 103 A HA 0.724 5.044 4.320 -0.000 0.000 0.292 103 A C -1.870 175.777 177.584 0.104 0.000 1.112 103 A CA -0.690 51.402 52.037 0.092 0.000 0.707 103 A CB 1.134 20.146 19.000 0.021 0.000 1.302 103 A HN 0.658 nan 8.150 nan 0.000 0.409 104 Y N -1.393 118.865 120.300 -0.070 0.000 2.604 104 Y HA 0.653 5.203 4.550 -0.000 0.000 0.331 104 Y C -1.691 174.165 175.900 -0.073 0.000 1.158 104 Y CA -1.322 56.686 58.100 -0.153 0.000 1.056 104 Y CB 0.665 38.890 38.460 -0.392 0.000 1.330 104 Y HN 0.568 nan 8.280 nan 0.000 0.457 105 L N 4.854 126.105 121.223 0.047 0.000 2.331 105 L HA 0.326 4.666 4.340 -0.000 0.000 0.278 105 L C -1.318 175.641 176.870 0.148 0.000 1.106 105 L CA -1.864 52.995 54.840 0.032 0.000 0.824 105 L CB 1.287 43.384 42.059 0.062 0.000 1.142 105 L HN 0.593 nan 8.230 nan 0.000 0.443 106 P HA -0.161 nan 4.420 nan 0.000 0.218 106 P C 0.934 178.313 177.300 0.131 0.000 1.146 106 P CA 1.343 64.556 63.100 0.189 0.000 0.813 106 P CB 0.025 31.779 31.700 0.090 0.000 0.778 107 T N -4.786 109.816 114.554 0.080 0.000 3.186 107 T HA 0.515 4.865 4.350 -0.000 0.000 0.257 107 T C 0.944 175.673 174.700 0.049 0.000 1.029 107 T CA 0.074 62.207 62.100 0.055 0.000 0.916 107 T CB -0.315 68.573 68.868 0.033 0.000 1.041 107 T HN 0.369 nan 8.240 nan 0.000 0.562 108 G N 1.138 109.975 108.800 0.061 0.000 2.632 108 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.224 108 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.224 108 G C -1.019 173.873 174.900 -0.013 0.000 1.341 108 G CA -0.512 44.617 45.100 0.049 0.000 0.880 108 G HN 0.607 nan 8.290 nan 0.000 0.566 109 E N -0.940 119.195 120.200 -0.108 0.000 2.392 109 E HA 0.625 4.975 4.350 -0.000 0.000 0.269 109 E C 0.355 176.584 176.600 -0.618 0.000 0.924 109 E CA -0.460 55.756 56.400 -0.307 0.000 0.784 109 E CB 2.006 31.536 29.700 -0.283 0.000 1.292 109 E HN 0.966 nan 8.360 nan 0.000 0.447 113 S N 0.167 115.947 115.700 0.134 0.000 2.528 113 S HA 0.171 4.641 4.470 -0.000 0.000 0.219 113 S C 0.550 175.252 174.600 0.170 0.000 0.985 113 S CA 0.252 58.522 58.200 0.117 0.000 0.914 113 S CB 0.498 63.759 63.200 0.102 0.000 0.776 113 S HN 0.065 nan 8.310 nan 0.000 0.526 114 V N 2.731 122.784 119.914 0.232 0.000 2.328 114 V HA 0.239 4.359 4.120 -0.000 0.000 0.278 114 V C 0.293 176.496 176.094 0.182 0.000 1.021 114 V CA -0.524 61.926 62.300 0.250 0.000 0.838 114 V CB 1.317 33.401 31.823 0.435 0.000 0.999 114 V HN 0.082 nan 8.190 nan 0.000 0.447 115 D N 1.817 122.293 120.400 0.127 0.000 2.097 115 D HA -0.083 4.557 4.640 -0.000 0.000 0.195 115 D C 0.520 176.875 176.300 0.090 0.000 0.989 115 D CA 1.572 55.629 54.000 0.094 0.000 0.827 115 D CB 0.243 41.084 40.800 0.069 0.000 0.966 115 D HN 0.585 nan 8.370 nan 0.000 0.456 116 D N -0.128 120.328 120.400 0.092 0.000 2.181 116 D HA 0.207 4.847 4.640 -0.000 0.000 0.248 116 D C -0.340 176.033 176.300 0.122 0.000 1.020 116 D CA -0.476 53.573 54.000 0.082 0.000 0.891 116 D CB 0.829 41.660 40.800 0.052 0.000 1.187 116 D HN -0.009 nan 8.370 nan 0.000 0.443 117 N N -0.405 118.359 118.700 0.106 0.000 2.479 117 N HA 0.225 4.965 4.740 -0.000 0.000 0.257 117 N C -0.777 174.828 175.510 0.159 0.000 1.232 117 N CA 0.011 53.142 53.050 0.135 0.000 0.920 117 N CB 0.928 39.465 38.487 0.084 0.000 1.105 117 N HN 0.056 nan 8.380 nan 0.000 0.444 118 V N 1.626 121.696 119.914 0.259 0.000 2.407 118 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 118 V C 0.006 176.243 176.094 0.237 0.000 1.018 118 V CA -0.904 61.536 62.300 0.234 0.000 0.842 118 V CB 1.174 33.167 31.823 0.284 0.000 0.996 118 V HN 0.793 nan 8.190 nan 0.000 0.426 119 A N 3.655 126.558 122.820 0.137 0.000 2.407 119 A HA 0.855 5.175 4.320 -0.000 0.000 0.248 119 A C 0.667 178.324 177.584 0.122 0.000 1.082 119 A CA 0.597 52.702 52.037 0.113 0.000 0.785 119 A CB 0.417 19.459 19.000 0.071 0.000 1.020 119 A HN 1.986 nan 8.150 nan 0.000 0.489 120 G N 0.182 109.047 108.800 0.108 0.000 2.351 120 G HA2 0.328 4.288 3.960 -0.000 0.000 0.472 120 G HA3 0.328 4.288 3.960 -0.000 0.000 0.472 120 G C -0.984 173.962 174.900 0.075 0.000 1.570 120 G CA -0.969 44.187 45.100 0.092 0.000 0.921 120 G HN 0.833 nan 8.290 nan 0.000 0.674 121 L N 0.529 121.745 121.223 -0.011 0.000 2.397 121 L HA 0.547 4.887 4.340 -0.000 0.000 0.271 121 L C 0.359 177.169 176.870 -0.100 0.000 1.148 121 L CA -0.889 53.868 54.840 -0.138 0.000 0.825 121 L CB 1.416 43.206 42.059 -0.448 0.000 1.117 121 L HN 0.336 nan 8.230 nan 0.000 0.456 122 V N 2.233 122.089 119.914 -0.097 0.000 2.284 122 V HA 0.195 4.315 4.120 -0.000 0.000 0.274 122 V C -0.409 175.593 176.094 -0.154 0.000 1.023 122 V CA -0.714 61.575 62.300 -0.019 0.000 0.808 122 V CB 0.542 32.429 31.823 0.107 0.000 1.035 122 V HN 0.589 nan 8.190 nan 0.000 0.445 123 H N 4.061 123.047 119.070 -0.141 0.000 2.722 123 H HA 0.610 5.166 4.556 -0.000 0.000 0.328 123 H C 0.413 175.607 175.328 -0.224 0.000 1.067 123 H CA 0.347 56.312 56.048 -0.137 0.000 1.447 123 H CB 0.627 30.261 29.762 -0.214 0.000 1.469 123 H HN 0.548 nan 8.280 nan 0.000 0.544 124 R N 0.978 121.423 120.500 -0.091 0.000 2.922 124 R HA 0.332 4.672 4.340 -0.000 0.000 0.256 124 R C -0.686 175.492 176.300 -0.204 0.000 1.138 124 R CA -1.181 54.751 56.100 -0.280 0.000 0.995 124 R CB 1.206 31.372 30.300 -0.223 0.000 1.226 124 R HN 0.630 nan 8.270 nan 0.000 0.481 125 H N 1.162 120.195 119.070 -0.061 0.000 2.683 125 H HA 0.005 4.561 4.556 -0.000 0.000 0.339 125 H C 0.587 175.921 175.328 0.010 0.000 1.081 125 H CA 0.085 56.119 56.048 -0.024 0.000 1.432 125 H CB 0.948 30.661 29.762 -0.081 0.000 1.462 125 H HN 0.592 nan 8.280 nan 0.000 0.557 126 N N 2.370 121.165 118.700 0.159 0.000 2.216 126 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 126 N C -0.159 175.399 175.510 0.080 0.000 1.017 126 N CA 1.009 54.116 53.050 0.096 0.000 0.861 126 N CB 0.508 39.049 38.487 0.089 0.000 0.986 126 N HN 0.472 nan 8.380 nan 0.000 0.428 127 R N -0.038 120.523 120.500 0.102 0.000 2.621 127 R HA 0.485 4.825 4.340 -0.000 0.000 0.292 127 R C -0.808 175.539 176.300 0.077 0.000 0.969 127 R CA -0.701 55.438 56.100 0.064 0.000 0.887 127 R CB 1.946 32.273 30.300 0.045 0.000 1.180 127 R HN 0.203 nan 8.270 nan 0.000 0.450 128 I N -2.065 118.523 120.570 0.030 0.000 2.994 128 I HA 0.607 4.777 4.170 -0.000 0.000 0.306 128 I C -0.949 175.146 176.117 -0.038 0.000 1.195 128 I CA -0.756 60.561 61.300 0.028 0.000 1.001 128 I CB 2.898 40.920 38.000 0.036 0.000 1.244 128 I HN 0.278 nan 8.210 nan 0.000 0.437 129 T N 5.023 119.554 114.554 -0.037 0.000 2.840 129 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 129 T C -0.446 174.212 174.700 -0.071 0.000 0.991 129 T CA -0.242 61.817 62.100 -0.068 0.000 0.964 129 T CB 1.185 70.022 68.868 -0.053 0.000 0.954 129 T HN 0.393 nan 8.240 nan 0.000 0.438 130 I N 2.923 123.422 120.570 -0.118 0.000 2.530 130 I HA 0.485 4.655 4.170 -0.000 0.000 0.297 130 I C 0.003 176.070 176.117 -0.084 0.000 1.011 130 I CA -0.928 60.310 61.300 -0.102 0.000 1.107 130 I CB 1.942 39.842 38.000 -0.167 0.000 1.285 130 I HN 0.261 nan 8.210 nan 0.000 0.436 131 K N 4.449 124.824 120.400 -0.042 0.000 2.270 131 K HA 0.897 5.217 4.320 -0.000 0.000 0.255 131 K C -1.012 175.585 176.600 -0.006 0.000 0.936 131 K CA -0.585 55.687 56.287 -0.025 0.000 0.809 131 K CB 2.596 35.088 32.500 -0.013 0.000 1.131 131 K HN 0.745 nan 8.250 nan 0.000 0.427 132 A N 1.945 124.768 122.820 0.005 0.000 2.536 132 A HA 0.581 4.901 4.320 -0.000 0.000 0.293 132 A C -1.708 175.898 177.584 0.036 0.000 1.119 132 A CA -0.880 51.173 52.037 0.028 0.000 0.654 132 A CB 1.187 20.214 19.000 0.044 0.000 1.291 132 A HN 0.427 nan 8.150 nan 0.000 0.439 133 K N 0.952 121.381 120.400 0.047 0.000 2.208 133 K HA 0.537 4.857 4.320 -0.000 0.000 0.247 133 K C -1.061 175.580 176.600 0.068 0.000 0.953 133 K CA -0.433 55.883 56.287 0.049 0.000 0.837 133 K CB 1.654 34.177 32.500 0.039 0.000 1.131 133 K HN 0.900 nan 8.250 nan 0.000 0.431 134 D N -0.485 119.957 120.400 0.070 0.000 2.466 134 D HA 0.114 4.754 4.640 -0.000 0.000 0.262 134 D C 1.179 177.516 176.300 0.061 0.000 1.177 134 D CA -0.645 53.405 54.000 0.084 0.000 1.035 134 D CB 0.524 41.377 40.800 0.089 0.000 1.105 134 D HN 0.463 nan 8.370 nan 0.000 0.551 135 I N -0.762 119.843 120.570 0.058 0.000 2.530 135 I HA -0.203 3.967 4.170 -0.000 0.000 0.257 135 I C 0.977 177.113 176.117 0.032 0.000 1.179 135 I CA 1.300 62.625 61.300 0.042 0.000 1.440 135 I CB 0.121 38.143 38.000 0.037 0.000 1.087 135 I HN 0.273 nan 8.210 nan 0.000 0.440 136 E N 0.300 120.519 120.200 0.032 0.000 2.476 136 E HA 0.157 4.507 4.350 -0.000 0.000 0.196 136 E C 1.276 177.891 176.600 0.025 0.000 1.029 136 E CA 0.658 57.073 56.400 0.025 0.000 0.896 136 E CB 0.472 30.186 29.700 0.022 0.000 1.012 136 E HN 0.564 nan 8.360 nan 0.000 0.475 137 G N 1.680 110.498 108.800 0.029 0.000 2.157 137 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 137 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 137 G C 0.333 175.249 174.900 0.027 0.000 0.979 137 G CA -0.012 45.104 45.100 0.027 0.000 0.650 137 G HN 0.174 nan 8.290 nan 0.000 0.529 138 N N 1.177 119.896 118.700 0.032 0.000 2.445 138 N HA 0.382 5.122 4.740 -0.000 0.000 0.264 138 N C -0.450 175.082 175.510 0.036 0.000 1.227 138 N CA -0.221 52.847 53.050 0.031 0.000 0.963 138 N CB 0.589 39.095 38.487 0.032 0.000 1.188 138 N HN 0.196 nan 8.380 nan 0.000 0.491 139 D N 0.816 121.235 120.400 0.032 0.000 2.256 139 D HA 0.339 4.978 4.640 -0.000 0.000 0.250 139 D C 0.090 176.413 176.300 0.038 0.000 1.093 139 D CA 0.121 54.139 54.000 0.030 0.000 0.882 139 D CB 1.246 42.058 40.800 0.020 0.000 1.185 139 D HN 0.202 nan 8.370 nan 0.000 0.437 140 I N 1.424 122.015 120.570 0.036 0.000 2.533 140 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 140 I C -0.318 175.796 176.117 -0.004 0.000 1.056 140 I CA -0.558 60.764 61.300 0.038 0.000 1.057 140 I CB 1.937 39.980 38.000 0.073 0.000 1.240 140 I HN 0.299 nan 8.210 nan 0.000 0.423 141 Q N 5.747 125.535 119.800 -0.019 0.000 2.290 141 Q HA 0.644 4.984 4.340 -0.000 0.000 0.269 141 Q C -2.046 173.902 176.000 -0.087 0.000 1.016 141 Q CA -0.620 55.152 55.803 -0.052 0.000 0.754 141 Q CB 2.047 30.767 28.738 -0.031 0.000 1.247 141 Q HN 0.497 nan 8.270 nan 0.000 0.451 142 L N 2.892 124.017 121.223 -0.164 0.000 2.334 142 L HA 0.614 4.954 4.340 -0.000 0.000 0.276 142 L C -0.349 176.413 176.870 -0.181 0.000 1.014 142 L CA -0.435 54.270 54.840 -0.225 0.000 0.815 142 L CB 1.784 43.558 42.059 -0.473 0.000 1.268 142 L HN 0.504 nan 8.230 nan 0.000 0.428 143 R N 3.246 123.672 120.500 -0.124 0.000 2.337 143 R HA 0.743 5.083 4.340 -0.000 0.000 0.319 143 R C -1.324 174.928 176.300 -0.079 0.000 0.954 143 R CA -0.439 55.610 56.100 -0.084 0.000 0.840 143 R CB 1.079 31.357 30.300 -0.037 0.000 1.164 143 R HN 0.501 nan 8.270 nan 0.000 0.472 144 L N 2.125 123.281 121.223 -0.113 0.000 2.341 144 L HA 0.638 4.978 4.340 -0.000 0.000 0.267 144 L C -0.434 176.406 176.870 -0.050 0.000 1.009 144 L CA -0.906 53.868 54.840 -0.111 0.000 0.819 144 L CB 2.125 44.026 42.059 -0.264 0.000 1.323 144 L HN 0.430 nan 8.230 nan 0.000 0.425 145 K N 0.638 121.026 120.400 -0.020 0.000 2.527 145 K HA 0.665 4.985 4.320 -0.000 0.000 0.260 145 K C 0.077 176.695 176.600 0.029 0.000 0.937 145 K CA 0.221 56.518 56.287 0.017 0.000 0.826 145 K CB 2.106 34.633 32.500 0.044 0.000 1.359 145 K HN 0.732 nan 8.250 nan 0.000 0.434 146 G N 2.686 111.510 108.800 0.040 0.000 2.550 146 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.277 146 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.277 146 G C 0.390 175.314 174.900 0.041 0.000 1.190 146 G CA 0.704 45.845 45.100 0.069 0.000 0.971 146 G HN 0.770 nan 8.290 nan 0.000 0.559 147 Y N 3.930 124.193 120.300 -0.061 0.000 2.040 147 Y HA -0.141 4.409 4.550 -0.000 0.000 0.275 147 Y C 1.107 176.898 175.900 -0.181 0.000 1.171 147 Y CA 3.735 61.732 58.100 -0.172 0.000 1.123 147 Y CB -1.157 37.050 38.460 -0.422 0.000 0.963 147 Y HN 0.374 nan 8.280 nan 0.000 0.493 148 P HA -0.165 nan 4.420 nan 0.000 0.218 148 P C 1.289 178.475 177.300 -0.189 0.000 1.149 148 P CA 2.268 65.089 63.100 -0.465 0.000 0.817 148 P CB -0.327 30.817 31.700 -0.926 0.000 0.785 149 A N 0.134 122.862 122.820 -0.154 0.000 1.902 149 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 149 A C 2.380 179.937 177.584 -0.044 0.000 1.181 149 A CA 1.275 53.270 52.037 -0.071 0.000 0.623 149 A CB -1.501 17.474 19.000 -0.042 0.000 0.818 149 A HN 0.117 nan 8.150 nan 0.000 0.443 150 I N -0.494 120.006 120.570 -0.118 0.000 2.202 150 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 150 I C 2.352 178.382 176.117 -0.145 0.000 1.091 150 I CA 1.107 62.332 61.300 -0.125 0.000 1.368 150 I CB -0.343 37.572 38.000 -0.142 0.000 1.058 150 I HN 0.153 nan 8.210 nan 0.000 0.410 151 V N 0.642 120.376 119.914 -0.300 0.000 2.287 151 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 151 V C 2.265 178.263 176.094 -0.159 0.000 1.053 151 V CA 2.040 64.148 62.300 -0.320 0.000 1.027 151 V CB -0.732 30.778 31.823 -0.523 0.000 0.646 151 V HN 0.231 nan 8.190 nan 0.000 0.447 152 F N 0.237 120.088 119.950 -0.165 0.000 2.171 152 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 152 F C 2.619 178.396 175.800 -0.038 0.000 1.090 152 F CA 1.651 59.599 58.000 -0.087 0.000 1.293 152 F CB -0.459 38.474 39.000 -0.113 0.000 1.013 152 F HN 0.161 nan 8.300 nan 0.000 0.486 153 Q N -1.291 118.582 119.800 0.122 0.000 2.119 153 Q HA -0.242 4.098 4.340 -0.000 0.000 0.201 153 Q C 1.982 178.004 176.000 0.036 0.000 0.972 153 Q CA 1.691 57.526 55.803 0.054 0.000 0.847 153 Q CB -0.426 28.303 28.738 -0.015 0.000 0.903 153 Q HN 0.557 nan 8.270 nan 0.000 0.433 154 H N 0.634 119.664 119.070 -0.067 0.000 2.321 154 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 154 H C 1.815 177.098 175.328 -0.075 0.000 1.087 154 H CA 1.557 57.553 56.048 -0.087 0.000 1.319 154 H CB 0.415 30.120 29.762 -0.094 0.000 1.379 154 H HN 0.102 nan 8.280 nan 0.000 0.501 155 E N 0.595 120.911 120.200 0.192 0.000 2.047 155 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 155 E C 2.547 179.220 176.600 0.122 0.000 0.987 155 E CA 1.047 57.566 56.400 0.198 0.000 0.799 155 E CB -0.259 29.471 29.700 0.051 0.000 0.752 155 E HN 0.619 nan 8.360 nan 0.000 0.449 156 I N 1.508 122.126 120.570 0.081 0.000 2.264 156 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 156 I C 1.892 178.025 176.117 0.028 0.000 1.111 156 I CA 1.113 62.455 61.300 0.069 0.000 1.382 156 I CB -0.276 37.772 38.000 0.079 0.000 1.060 156 I HN -0.022 nan 8.210 nan 0.000 0.418 157 D N 0.183 120.563 120.400 -0.033 0.000 2.133 157 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 157 D C 2.128 178.360 176.300 -0.112 0.000 0.997 157 D CA 1.319 55.258 54.000 -0.101 0.000 0.840 157 D CB -0.354 40.329 40.800 -0.195 0.000 0.947 157 D HN 0.352 nan 8.370 nan 0.000 0.452 158 H N -0.028 119.001 119.070 -0.069 0.000 2.426 158 H HA -0.059 4.497 4.556 -0.000 0.000 0.298 158 H C 2.206 177.511 175.328 -0.039 0.000 1.107 158 H CA 0.678 56.690 56.048 -0.061 0.000 1.298 158 H CB -0.260 29.482 29.762 -0.034 0.000 1.377 158 H HN 0.241 nan 8.280 nan 0.000 0.519 159 L N 0.358 121.640 121.223 0.099 0.000 2.362 159 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 159 L C 0.950 177.837 176.870 0.029 0.000 1.134 159 L CA 0.663 55.536 54.840 0.055 0.000 0.807 159 L CB -0.131 41.957 42.059 0.049 0.000 0.927 159 L HN 0.183 nan 8.230 nan 0.000 0.447 160 N N 0.052 118.760 118.700 0.013 0.000 2.234 160 N HA 0.125 4.865 4.740 -0.000 0.000 0.227 160 N C 1.115 176.613 175.510 -0.021 0.000 1.151 160 N CA 0.771 53.819 53.050 -0.003 0.000 0.865 160 N CB 1.160 39.643 38.487 -0.006 0.000 1.066 160 N HN 0.272 nan 8.380 nan 0.000 0.515 161 G N 0.447 109.238 108.800 -0.015 0.000 2.176 161 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 161 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 161 G C -0.203 174.643 174.900 -0.091 0.000 1.024 161 G CA 0.222 45.305 45.100 -0.029 0.000 0.755 161 G HN 0.184 nan 8.290 nan 0.000 0.507 162 V N 1.820 121.650 119.914 -0.140 0.000 2.435 162 V HA 0.717 4.837 4.120 -0.000 0.000 0.290 162 V C 0.506 176.369 176.094 -0.384 0.000 1.030 162 V CA -0.775 61.375 62.300 -0.250 0.000 0.881 162 V CB 1.686 33.381 31.823 -0.213 0.000 0.983 162 V HN 0.314 nan 8.190 nan 0.000 0.445 163 M N 4.104 123.385 119.600 -0.530 0.000 2.472 163 M HA 0.361 4.841 4.480 -0.000 0.000 0.331 163 M C 0.970 176.827 176.300 -0.738 0.000 1.170 163 M CA -0.696 54.179 55.300 -0.708 0.000 1.009 163 M CB 1.401 33.368 32.600 -1.055 0.000 1.672 163 M HN 0.764 nan 8.290 nan 0.000 0.453 164 F N 2.053 121.687 119.950 -0.526 0.000 2.154 164 F HA -0.288 4.239 4.527 -0.000 0.000 0.301 164 F C 1.785 177.520 175.800 -0.110 0.000 1.087 164 F CA 1.689 59.561 58.000 -0.212 0.000 1.274 164 F CB -1.425 37.549 39.000 -0.043 0.000 1.009 164 F HN 0.649 nan 8.300 nan 0.000 0.485 165 Y N -0.053 119.639 120.300 -1.014 0.000 2.574 165 Y HA 0.050 4.600 4.550 -0.000 0.000 0.294 165 Y C 1.433 177.147 175.900 -0.310 0.000 1.142 165 Y CA 0.338 58.064 58.100 -0.624 0.000 1.314 165 Y CB -1.737 36.272 38.460 -0.752 0.000 0.991 165 Y HN 0.062 nan 8.280 nan 0.000 0.555 166 D N -0.015 120.105 120.400 -0.467 0.000 2.218 166 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 166 D C 1.603 177.734 176.300 -0.282 0.000 0.976 166 D CA 1.390 55.176 54.000 -0.358 0.000 0.853 166 D CB -0.324 40.141 40.800 -0.557 0.000 0.939 166 D HN 0.598 nan 8.370 nan 0.000 0.481 167 H N -0.337 118.698 119.070 -0.057 0.000 2.544 167 H HA 0.176 4.732 4.556 -0.000 0.000 0.269 167 H C 0.830 176.189 175.328 0.051 0.000 0.970 167 H CA -0.020 56.031 56.048 0.004 0.000 1.219 167 H CB 0.698 30.465 29.762 0.008 0.000 1.421 167 H HN 0.171 nan 8.280 nan 0.000 0.555 168 I N 2.197 122.858 120.570 0.152 0.000 2.556 168 I HA -0.086 4.084 4.170 -0.000 0.000 0.284 168 I C 0.491 176.666 176.117 0.097 0.000 1.114 168 I CA -0.044 61.334 61.300 0.130 0.000 1.418 168 I CB 0.545 38.620 38.000 0.125 0.000 1.394 168 I HN -0.007 nan 8.210 nan 0.000 0.552 169 D N 5.051 125.513 120.400 0.102 0.000 2.383 169 D HA 0.054 4.694 4.640 -0.000 0.000 0.252 169 D C 0.864 177.188 176.300 0.041 0.000 1.166 169 D CA -0.269 53.782 54.000 0.086 0.000 0.879 169 D CB 1.004 41.880 40.800 0.126 0.000 1.164 169 D HN 0.315 nan 8.370 nan 0.000 0.462 170 K N 2.515 122.922 120.400 0.011 0.000 2.026 170 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 170 K C 1.137 177.694 176.600 -0.070 0.000 1.048 170 K CA 1.311 57.584 56.287 -0.023 0.000 0.929 170 K CB -0.218 32.265 32.500 -0.028 0.000 0.713 170 K HN 0.397 nan 8.250 nan 0.000 0.439 171 D N 0.186 120.512 120.400 -0.125 0.000 2.085 171 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 171 D C 0.367 176.384 176.300 -0.472 0.000 0.981 171 D CA 1.168 54.971 54.000 -0.328 0.000 0.834 171 D CB -0.084 40.464 40.800 -0.420 0.000 0.992 171 D HN 0.328 nan 8.370 nan 0.000 0.457 172 H N 0.280 119.368 119.070 0.030 0.000 2.340 172 H HA 0.181 4.737 4.556 -0.000 0.000 0.233 172 H C -1.576 173.773 175.328 0.035 0.000 1.435 172 H CA -1.289 54.777 56.048 0.030 0.000 1.389 172 H CB 1.277 31.059 29.762 0.033 0.000 1.491 172 H HN 0.122 nan 8.280 nan 0.000 0.518 173 P HA -0.129 nan 4.420 nan 0.000 0.218 173 P C 1.066 178.399 177.300 0.055 0.000 1.148 173 P CA 0.887 64.030 63.100 0.071 0.000 0.822 173 P CB 0.619 32.349 31.700 0.051 0.000 0.784 174 L N -1.131 120.127 121.223 0.058 0.000 2.700 174 L HA 0.230 4.570 4.340 -0.000 0.000 0.234 174 L C 1.396 178.266 176.870 0.001 0.000 1.156 174 L CA -0.163 54.688 54.840 0.019 0.000 0.946 174 L CB -0.199 41.880 42.059 0.034 0.000 1.216 174 L HN -0.012 nan 8.230 nan 0.000 0.493 175 Q N 3.388 123.213 119.800 0.040 0.000 2.361 175 Q HA 0.231 4.571 4.340 -0.000 0.000 0.250 175 Q C -2.163 173.840 176.000 0.004 0.000 1.023 175 Q CA -1.891 53.927 55.803 0.026 0.000 0.915 175 Q CB 1.088 29.853 28.738 0.045 0.000 1.238 175 Q HN 0.005 nan 8.270 nan 0.000 0.451 176 P HA -0.021 nan 4.420 nan 0.000 0.268 176 P C -0.814 176.552 177.300 0.110 0.000 1.204 176 P CA 0.246 63.283 63.100 -0.106 0.000 0.768 176 P CB 0.732 32.343 31.700 -0.148 0.000 0.842 177 H N 0.145 119.238 119.070 0.039 0.000 2.757 177 H HA 0.085 4.641 4.556 -0.000 0.000 0.370 177 H C 0.577 175.907 175.328 0.003 0.000 1.172 177 H CA -0.429 55.530 56.048 -0.149 0.000 1.426 177 H CB 0.434 29.937 29.762 -0.432 0.000 1.438 177 H HN 0.364 nan 8.280 nan 0.000 0.612 178 T N 3.148 117.761 114.554 0.099 0.000 2.831 178 T HA -0.087 4.263 4.350 -0.000 0.000 0.291 178 T C 0.392 175.154 174.700 0.102 0.000 0.981 178 T CA 0.156 62.300 62.100 0.073 0.000 1.174 178 T CB -0.075 68.804 68.868 0.018 0.000 0.929 178 T HN 0.690 nan 8.240 nan 0.000 0.532 179 D N -0.573 119.894 120.400 0.112 0.000 3.046 179 D HA -0.163 4.477 4.640 -0.000 0.000 0.210 179 D C 0.488 176.884 176.300 0.160 0.000 1.124 179 D CA 1.237 55.305 54.000 0.114 0.000 0.986 179 D CB -1.466 39.383 40.800 0.082 0.000 1.118 179 D HN 0.858 nan 8.370 nan 0.000 0.416 180 A N 0.282 123.247 122.820 0.242 0.000 2.425 180 A HA 0.460 4.780 4.320 -0.000 0.000 0.249 180 A C 0.689 178.445 177.584 0.286 0.000 1.084 180 A CA -0.204 52.036 52.037 0.338 0.000 0.781 180 A CB 0.785 20.120 19.000 0.560 0.000 1.019 180 A HN 0.079 nan 8.150 nan 0.000 0.490 181 V N 3.041 123.046 119.914 0.153 0.000 2.488 181 V HA 0.120 4.239 4.120 -0.000 0.000 0.277 181 V C 0.732 176.645 176.094 -0.301 0.000 1.046 181 V CA -0.201 62.094 62.300 -0.009 0.000 0.986 181 V CB 0.907 32.729 31.823 -0.002 0.000 0.989 181 V HN 0.970 nan 8.190 nan 0.000 0.475 182 E N 4.488 124.470 120.200 -0.363 0.000 2.223 182 E HA 0.312 4.662 4.350 -0.000 0.000 0.282 182 E C -1.111 175.277 176.600 -0.355 0.000 1.046 182 E CA -0.467 55.531 56.400 -0.670 0.000 0.857 182 E CB 1.236 30.743 29.700 -0.322 0.000 1.055 182 E HN 0.514 nan 8.360 nan 0.000 0.409 183 V N 6.576 126.281 119.914 -0.347 0.000 2.333 183 V HA 0.122 4.242 4.120 -0.000 0.000 0.274 183 V C 0.266 176.346 176.094 -0.023 0.000 1.028 183 V CA -0.862 61.382 62.300 -0.093 0.000 0.851 183 V CB 0.854 32.681 31.823 0.006 0.000 1.000 183 V HN 0.695 nan 8.190 nan 0.000 0.456 184 L N 3.432 124.650 121.223 -0.008 0.000 2.514 184 L HA 0.119 4.459 4.340 -0.000 0.000 0.280 184 L C 0.836 177.780 176.870 0.123 0.000 1.223 184 L CA 0.419 55.256 54.840 -0.005 0.000 0.864 184 L CB -0.366 41.625 42.059 -0.113 0.000 1.118 184 L HN 0.737 nan 8.230 nan 0.000 0.494 185 E N 4.302 124.510 120.200 0.013 0.000 2.059 185 E HA 0.071 4.421 4.350 -0.000 0.000 0.262 185 E C -0.207 176.325 176.600 -0.113 0.000 1.230 185 E CA 0.295 56.647 56.400 -0.080 0.000 0.951 185 E CB -0.109 29.552 29.700 -0.064 0.000 1.038 185 E HN 0.536 nan 8.360 nan 0.000 0.425 186 H N 0.000 118.748 119.070 -0.536 0.000 2.539 186 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 186 H CA 0.000 55.777 56.048 -0.452 0.000 1.023 186 H CB 0.000 29.618 29.762 -0.240 0.000 1.292 186 H HN 0.000 nan 8.280 nan 0.000 0.496