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 3oyt_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRAVITGLGI VSSIGNNQQE VLASLQEGRS GITFAQEFKD AGXRSHVWGD DATA SEQUENCE VKLQSEPKDL IDRKVLRFXS DASIYAYLAX QEAIADSGLS DSQVSNFRSG DATA SEQUENCE LVVGSGGGSP RNQVAGSDAX RTPRGLKGVG PYXVTKAXAS GVSACLATPF DATA SEQUENCE KIKGVNYSIS SACATSAHCI GHALELIQLG KQDIVFAGGG EELCWEXACE DATA SEQUENCE FDAXGALSTK YNDTPAKASR TYDQDRDGFV IAGGGGXVVV EELEHALARG DATA SEQUENCE AHIYAEIVGY GATSDGXXXX XXXXEGAVRC XQXAXAGVDT PIDYXNVHGT DATA SEQUENCE STPVGDVKEL GAIREVFGNN TPAISSTKAX TGHSLGAAGV HEAIFSLLXV DATA SEQUENCE EHGFIAPSIN IDNLDEQAQG XNIITETTQR ELTTVXSNSF GFGGTNATLV DATA SEQUENCE XRKYQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.595 176.600 -0.009 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 2 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 3 R N 0.551 121.042 120.500 -0.015 0.000 2.664 3 R HA 0.815 5.153 4.340 -0.002 0.000 0.286 3 R C -0.551 175.721 176.300 -0.048 0.000 0.967 3 R CA -0.957 55.133 56.100 -0.016 0.000 0.933 3 R CB 1.958 32.259 30.300 0.001 0.000 1.146 3 R HN 0.657 nan 8.270 nan 0.000 0.468 4 A N 1.912 124.703 122.820 -0.050 0.000 2.342 4 A HA 0.671 4.990 4.320 -0.002 0.000 0.323 4 A C -0.510 177.028 177.584 -0.077 0.000 1.125 4 A CA -0.686 51.305 52.037 -0.077 0.000 0.785 4 A CB 1.250 20.201 19.000 -0.081 0.000 1.221 4 A HN 0.519 nan 8.150 nan 0.000 0.463 5 V N -0.073 119.780 119.914 -0.102 0.000 3.001 5 V HA 0.749 4.867 4.120 -0.002 0.000 0.314 5 V C -0.510 175.544 176.094 -0.067 0.000 1.099 5 V CA -0.900 61.344 62.300 -0.094 0.000 0.989 5 V CB 1.655 33.377 31.823 -0.170 0.000 1.040 5 V HN 0.702 nan 8.190 nan 0.000 0.434 6 I N 2.701 123.262 120.570 -0.015 0.000 2.321 6 I HA 0.447 4.615 4.170 -0.002 0.000 0.291 6 I C 0.999 177.204 176.117 0.147 0.000 0.998 6 I CA 0.008 61.324 61.300 0.027 0.000 1.227 6 I CB 2.079 40.085 38.000 0.010 0.000 1.368 6 I HN 0.989 nan 8.210 nan 0.000 0.466 7 T N 0.703 115.334 114.554 0.129 0.000 3.084 7 T HA 0.462 4.811 4.350 -0.002 0.000 0.270 7 T C 0.330 175.214 174.700 0.308 0.000 1.008 7 T CA -0.404 61.807 62.100 0.185 0.000 0.900 7 T CB 0.430 69.328 68.868 0.051 0.000 1.084 7 T HN 0.742 nan 8.240 nan 0.000 0.538 8 G N 1.400 110.377 108.800 0.294 0.000 2.655 8 G HA2 0.544 4.503 3.960 -0.002 0.000 0.296 8 G HA3 0.544 4.503 3.960 -0.002 0.000 0.296 8 G C -2.035 172.896 174.900 0.051 0.000 1.485 8 G CA -0.883 44.368 45.100 0.251 0.000 0.869 8 G HN 0.676 nan 8.290 nan 0.000 0.540 9 L N -1.026 120.195 121.223 -0.002 0.000 2.469 9 L HA 1.071 5.410 4.340 -0.002 0.000 0.256 9 L C -0.049 176.801 176.870 -0.034 0.000 1.006 9 L CA -0.843 53.944 54.840 -0.088 0.000 0.832 9 L CB 1.844 43.752 42.059 -0.252 0.000 1.421 9 L HN 1.334 nan 8.230 nan 0.000 0.410 10 G N 0.666 109.445 108.800 -0.035 0.000 2.733 10 G HA2 0.765 4.724 3.960 -0.002 0.000 0.297 10 G HA3 0.765 4.724 3.960 -0.002 0.000 0.297 10 G C -2.110 172.790 174.900 -0.001 0.000 1.422 10 G CA -0.622 44.470 45.100 -0.013 0.000 0.942 10 G HN 1.041 nan 8.290 nan 0.000 0.510 11 I N 0.609 121.186 120.570 0.012 0.000 2.787 11 I HA 0.581 4.750 4.170 -0.002 0.000 0.294 11 I C -1.566 174.557 176.117 0.011 0.000 1.365 11 I CA -0.872 60.442 61.300 0.023 0.000 1.029 11 I CB 2.265 40.253 38.000 -0.020 0.000 1.313 11 I HN 0.372 nan 8.210 nan 0.000 0.431 12 V N 6.566 126.497 119.914 0.029 0.000 2.409 12 V HA 0.713 4.831 4.120 -0.002 0.000 0.290 12 V C -0.360 175.671 176.094 -0.105 0.000 1.017 12 V CA -0.111 62.166 62.300 -0.037 0.000 0.841 12 V CB 1.508 33.321 31.823 -0.017 0.000 1.003 12 V HN 0.852 nan 8.190 nan 0.000 0.426 13 S N 2.317 117.908 115.700 -0.181 0.000 2.688 13 S HA 0.392 4.861 4.470 -0.002 0.000 0.275 13 S C 0.950 175.453 174.600 -0.162 0.000 1.175 13 S CA 0.086 58.148 58.200 -0.230 0.000 0.818 13 S CB 1.611 64.541 63.200 -0.451 0.000 1.157 13 S HN 0.920 nan 8.310 nan 0.000 0.482 14 S N 0.351 115.979 115.700 -0.119 0.000 2.474 14 S HA -0.045 4.424 4.470 -0.002 0.000 0.235 14 S C 1.408 175.958 174.600 -0.082 0.000 0.997 14 S CA 0.948 59.090 58.200 -0.096 0.000 0.949 14 S CB -1.129 62.041 63.200 -0.049 0.000 0.766 14 S HN 1.081 nan 8.310 nan 0.000 0.517 15 I N -2.593 117.922 120.570 -0.092 0.000 3.974 15 I HA 0.673 4.841 4.170 -0.002 0.000 0.334 15 I C 0.556 176.622 176.117 -0.085 0.000 1.437 15 I CA -0.373 60.869 61.300 -0.097 0.000 1.113 15 I CB 0.167 38.077 38.000 -0.150 0.000 1.063 15 I HN 0.298 nan 8.210 nan 0.000 0.400 16 G N 1.236 109.989 108.800 -0.079 0.000 2.343 16 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.298 16 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.298 16 G C -0.911 173.954 174.900 -0.060 0.000 1.644 16 G CA -0.675 44.389 45.100 -0.060 0.000 0.958 16 G HN 0.018 nan 8.290 nan 0.000 0.702 17 N N 0.154 118.829 118.700 -0.042 0.000 2.270 17 N HA 0.141 4.880 4.740 -0.002 0.000 0.198 17 N C 0.347 175.852 175.510 -0.008 0.000 1.117 17 N CA 0.564 53.597 53.050 -0.028 0.000 0.845 17 N CB 0.311 38.788 38.487 -0.017 0.000 0.980 17 N HN 0.854 nan 8.380 nan 0.000 0.486 18 N N -1.856 116.839 118.700 -0.008 0.000 3.046 18 N HA -0.008 4.730 4.740 -0.002 0.000 0.243 18 N C 0.423 175.939 175.510 0.010 0.000 1.452 18 N CA -0.709 52.344 53.050 0.005 0.000 0.882 18 N CB 0.628 39.120 38.487 0.008 0.000 1.425 18 N HN -0.135 nan 8.380 nan 0.000 0.517 19 Q N -0.827 118.988 119.800 0.025 0.000 2.167 19 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 19 Q C 0.677 176.690 176.000 0.022 0.000 0.970 19 Q CA 1.525 57.353 55.803 0.041 0.000 0.855 19 Q CB -0.255 28.523 28.738 0.068 0.000 0.911 19 Q HN 0.651 nan 8.270 nan 0.000 0.438 20 Q N 1.170 120.974 119.800 0.006 0.000 2.079 20 Q HA -0.112 4.227 4.340 -0.002 0.000 0.200 20 Q C 1.760 177.731 176.000 -0.048 0.000 0.974 20 Q CA 1.950 57.736 55.803 -0.027 0.000 0.840 20 Q CB 0.057 28.783 28.738 -0.020 0.000 0.898 20 Q HN 0.574 nan 8.270 nan 0.000 0.430 21 E N -0.458 119.721 120.200 -0.034 0.000 2.072 21 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 21 E C 1.983 178.550 176.600 -0.055 0.000 0.985 21 E CA 1.199 57.572 56.400 -0.046 0.000 0.801 21 E CB 0.014 29.692 29.700 -0.037 0.000 0.750 21 E HN 0.116 nan 8.360 nan 0.000 0.452 22 V N 1.603 121.499 119.914 -0.031 0.000 2.343 22 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 22 V C 2.339 178.406 176.094 -0.045 0.000 1.051 22 V CA 1.422 63.709 62.300 -0.023 0.000 1.036 22 V CB -0.399 31.471 31.823 0.078 0.000 0.654 22 V HN 0.228 nan 8.190 nan 0.000 0.451 23 L N 1.020 122.219 121.223 -0.040 0.000 2.012 23 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 23 L C 2.444 179.207 176.870 -0.180 0.000 1.073 23 L CA 2.545 57.329 54.840 -0.093 0.000 0.748 23 L CB -0.971 40.968 42.059 -0.199 0.000 0.891 23 L HN 0.227 nan 8.230 nan 0.000 0.431 24 A N -1.543 121.180 122.820 -0.162 0.000 1.902 24 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 24 A C 2.382 179.876 177.584 -0.150 0.000 1.181 24 A CA 2.005 53.941 52.037 -0.168 0.000 0.623 24 A CB -0.970 17.956 19.000 -0.123 0.000 0.818 24 A HN 0.553 nan 8.150 nan 0.000 0.443 25 S N -0.118 115.506 115.700 -0.127 0.000 2.356 25 S HA -0.092 4.376 4.470 -0.002 0.000 0.223 25 S C 1.838 176.357 174.600 -0.136 0.000 1.032 25 S CA 1.446 59.571 58.200 -0.125 0.000 1.005 25 S CB -0.466 62.655 63.200 -0.131 0.000 0.867 25 S HN 0.509 nan 8.310 nan 0.000 0.449 26 L N 1.258 122.399 121.223 -0.136 0.000 2.046 26 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 26 L C 2.719 179.576 176.870 -0.023 0.000 1.077 26 L CA 1.325 56.126 54.840 -0.065 0.000 0.747 26 L CB -0.543 41.559 42.059 0.072 0.000 0.896 26 L HN 0.359 nan 8.230 nan 0.000 0.432 27 Q N -0.342 119.333 119.800 -0.208 0.000 2.167 27 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 27 Q C 1.758 177.654 176.000 -0.175 0.000 0.970 27 Q CA 1.247 56.842 55.803 -0.346 0.000 0.855 27 Q CB 0.067 28.467 28.738 -0.565 0.000 0.911 27 Q HN 0.562 nan 8.270 nan 0.000 0.438 28 E N -0.866 119.251 120.200 -0.137 0.000 2.447 28 E HA 0.085 4.433 4.350 -0.002 0.000 0.195 28 E C 0.580 177.139 176.600 -0.068 0.000 1.028 28 E CA 0.285 56.627 56.400 -0.095 0.000 0.876 28 E CB 0.613 30.258 29.700 -0.092 0.000 0.885 28 E HN 0.420 nan 8.360 nan 0.000 0.500 29 G N 2.708 111.468 108.800 -0.066 0.000 2.198 29 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.257 29 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.257 29 G C 0.014 174.879 174.900 -0.058 0.000 1.042 29 G CA 0.254 45.322 45.100 -0.054 0.000 0.791 29 G HN 0.177 nan 8.290 nan 0.000 0.502 30 R N 0.405 120.863 120.500 -0.071 0.000 2.340 30 R HA 0.489 4.827 4.340 -0.002 0.000 0.300 30 R C 0.720 176.984 176.300 -0.061 0.000 1.069 30 R CA 0.251 56.315 56.100 -0.060 0.000 0.984 30 R CB 0.598 30.858 30.300 -0.065 0.000 1.003 30 R HN 0.268 nan 8.270 nan 0.000 0.459 31 S N 1.864 117.541 115.700 -0.038 0.000 2.565 31 S HA 0.226 4.695 4.470 -0.002 0.000 0.276 31 S C 0.938 175.527 174.600 -0.018 0.000 1.326 31 S CA -0.189 57.995 58.200 -0.027 0.000 1.045 31 S CB 1.226 64.423 63.200 -0.005 0.000 0.918 31 S HN 0.779 nan 8.310 nan 0.000 0.505 32 G N 3.774 112.565 108.800 -0.014 0.000 3.233 32 G HA2 0.230 4.189 3.960 -0.002 0.000 0.234 32 G HA3 0.230 4.189 3.960 -0.002 0.000 0.234 32 G C 0.127 175.050 174.900 0.039 0.000 1.137 32 G CA -0.239 44.857 45.100 -0.007 0.000 0.763 32 G HN 0.604 nan 8.290 nan 0.000 0.549 33 I N 2.551 123.162 120.570 0.068 0.000 2.428 33 I HA 0.394 4.562 4.170 -0.002 0.000 0.289 33 I C 0.645 176.861 176.117 0.165 0.000 1.019 33 I CA -0.294 61.085 61.300 0.132 0.000 1.351 33 I CB 0.560 38.632 38.000 0.120 0.000 1.412 33 I HN 0.083 nan 8.210 nan 0.000 0.513 34 T N 2.522 117.234 114.554 0.263 0.000 2.838 34 T HA 0.520 4.868 4.350 -0.002 0.000 0.292 34 T C -0.542 174.315 174.700 0.262 0.000 1.113 34 T CA -0.735 61.530 62.100 0.276 0.000 1.008 34 T CB 1.614 70.658 68.868 0.293 0.000 1.259 34 T HN 0.190 nan 8.240 nan 0.000 0.520 35 F N 1.677 121.666 119.950 0.065 0.000 2.484 35 F HA 0.550 5.075 4.527 -0.004 0.000 0.360 35 F C 0.361 175.977 175.800 -0.308 0.000 1.101 35 F CA -0.434 57.526 58.000 -0.068 0.000 1.251 35 F CB 0.338 39.320 39.000 -0.030 0.000 1.132 35 F HN 0.846 nan 8.300 nan 0.000 0.570 36 A N 6.089 128.116 122.820 -1.322 0.000 2.540 36 A HA 0.277 4.596 4.320 -0.002 0.000 0.340 36 A C 0.807 177.629 177.584 -1.270 0.000 1.424 36 A CA -0.546 50.385 52.037 -1.843 0.000 0.940 36 A CB 0.651 17.964 19.000 -2.811 0.000 1.149 36 A HN 0.883 nan 8.150 nan 0.000 0.505 37 Q N 1.608 121.051 119.800 -0.596 0.000 2.181 37 Q HA -0.222 4.116 4.340 -0.002 0.000 0.205 37 Q C 1.654 177.480 176.000 -0.289 0.000 0.980 37 Q CA 2.479 58.155 55.803 -0.211 0.000 0.862 37 Q CB -0.149 28.622 28.738 0.055 0.000 0.905 37 Q HN 0.883 nan 8.270 nan 0.000 0.429 38 E N -1.234 118.746 120.200 -0.368 0.000 2.085 38 E HA -0.202 4.146 4.350 -0.002 0.000 0.194 38 E C 1.256 177.840 176.600 -0.026 0.000 0.994 38 E CA 1.342 57.655 56.400 -0.145 0.000 0.801 38 E CB -0.156 29.548 29.700 0.006 0.000 0.743 38 E HN 0.417 nan 8.360 nan 0.000 0.453 39 F N 1.208 120.952 119.950 -0.343 0.000 2.206 39 F HA 0.015 4.539 4.527 -0.004 0.000 0.298 39 F C 2.356 178.018 175.800 -0.229 0.000 1.090 39 F CA 0.998 58.875 58.000 -0.205 0.000 1.323 39 F CB -0.839 38.038 39.000 -0.204 0.000 1.028 39 F HN 0.031 nan 8.300 nan 0.000 0.492 40 K N 0.504 120.742 120.400 -0.271 0.000 2.026 40 K HA -0.174 4.145 4.320 -0.002 0.000 0.208 40 K C 1.589 178.054 176.600 -0.225 0.000 1.048 40 K CA 1.843 57.829 56.287 -0.501 0.000 0.929 40 K CB -0.176 31.919 32.500 -0.674 0.000 0.713 40 K HN 0.010 nan 8.250 nan 0.000 0.439 41 D N 0.369 120.664 120.400 -0.176 0.000 2.221 41 D HA -0.141 4.497 4.640 -0.002 0.000 0.204 41 D C 1.553 177.732 176.300 -0.203 0.000 0.982 41 D CA 1.238 55.148 54.000 -0.150 0.000 0.857 41 D CB -0.093 40.635 40.800 -0.120 0.000 0.934 41 D HN 0.380 nan 8.370 nan 0.000 0.475 42 A N -0.056 122.625 122.820 -0.232 0.000 2.167 42 A HA 0.422 4.741 4.320 -0.002 0.000 0.214 42 A C 1.304 178.751 177.584 -0.229 0.000 1.151 42 A CA 1.218 53.025 52.037 -0.383 0.000 0.735 42 A CB -0.271 18.486 19.000 -0.404 0.000 0.802 42 A HN 0.350 nan 8.150 nan 0.000 0.467 46 S N 1.051 116.624 115.700 -0.212 0.000 2.465 46 S HA 0.213 4.682 4.470 -0.002 0.000 0.279 46 S C -0.148 174.447 174.600 -0.009 0.000 1.201 46 S CA -0.270 57.834 58.200 -0.160 0.000 1.053 46 S CB 0.210 63.352 63.200 -0.096 0.000 0.953 46 S HN 0.339 nan 8.310 nan 0.000 0.488 47 H N 2.978 122.014 119.070 -0.057 0.000 2.492 47 H HA 0.374 4.927 4.556 -0.005 0.000 0.264 47 H C -0.175 174.873 175.328 -0.466 0.000 1.150 47 H CA -0.678 55.185 56.048 -0.307 0.000 0.962 47 H CB 0.452 29.915 29.762 -0.498 0.000 1.766 47 H HN 0.450 nan 8.280 nan 0.000 0.589 48 V N -1.921 117.963 119.914 -0.050 0.000 2.962 48 V HA 0.688 4.807 4.120 -0.002 0.000 0.313 48 V C -1.429 174.764 176.094 0.165 0.000 1.099 48 V CA -0.962 61.322 62.300 -0.027 0.000 0.971 48 V CB 2.083 33.968 31.823 0.105 0.000 1.028 48 V HN 0.410 nan 8.190 nan 0.000 0.430 49 W N 0.923 122.241 121.300 0.030 0.000 3.066 49 W HA 0.833 5.494 4.660 0.001 0.000 0.330 49 W C -0.281 176.263 176.519 0.040 0.000 1.253 49 W CA -1.718 55.662 57.345 0.058 0.000 1.187 49 W CB 0.805 30.217 29.460 -0.080 0.000 1.434 49 W HN 1.022 nan 8.180 nan 0.000 0.572 50 G N 1.837 110.785 108.800 0.248 0.000 3.288 50 G HA2 0.350 4.309 3.960 -0.002 0.000 0.337 50 G HA3 0.350 4.309 3.960 -0.002 0.000 0.337 50 G C -1.216 173.586 174.900 -0.163 0.000 1.142 50 G CA -0.316 44.821 45.100 0.062 0.000 1.304 50 G HN 0.407 nan 8.290 nan 0.000 0.475 51 D N 1.395 121.543 120.400 -0.420 0.000 2.302 51 D HA 0.255 4.894 4.640 -0.002 0.000 0.248 51 D C 0.356 176.426 176.300 -0.383 0.000 1.094 51 D CA -0.205 53.373 54.000 -0.702 0.000 0.897 51 D CB 1.736 41.832 40.800 -1.173 0.000 1.200 51 D HN 0.076 nan 8.370 nan 0.000 0.429 52 V N 5.106 124.790 119.914 -0.383 0.000 2.488 52 V HA 0.161 4.279 4.120 -0.002 0.000 0.277 52 V C 0.461 176.428 176.094 -0.213 0.000 1.046 52 V CA -0.178 61.925 62.300 -0.327 0.000 0.986 52 V CB 0.970 32.445 31.823 -0.580 0.000 0.989 52 V HN 0.417 nan 8.190 nan 0.000 0.475 53 K N 5.453 125.768 120.400 -0.142 0.000 2.385 53 K HA 0.374 4.693 4.320 -0.002 0.000 0.229 53 K C -0.889 175.688 176.600 -0.038 0.000 1.089 53 K CA -0.701 55.539 56.287 -0.077 0.000 1.060 53 K CB 0.891 33.357 32.500 -0.057 0.000 1.698 53 K HN 0.350 nan 8.250 nan 0.000 0.469 54 L N 1.741 122.958 121.223 -0.011 0.000 2.397 54 L HA 0.057 4.395 4.340 -0.002 0.000 0.271 54 L C 1.873 178.754 176.870 0.019 0.000 1.148 54 L CA 0.402 55.255 54.840 0.021 0.000 0.825 54 L CB 0.880 42.980 42.059 0.068 0.000 1.117 54 L HN 0.407 nan 8.230 nan 0.000 0.456 55 Q N 1.272 121.083 119.800 0.019 0.000 2.083 55 Q HA 0.018 4.357 4.340 -0.002 0.000 0.198 55 Q C 0.308 176.321 176.000 0.021 0.000 0.969 55 Q CA 1.181 56.994 55.803 0.017 0.000 0.838 55 Q CB 0.333 29.079 28.738 0.014 0.000 0.900 55 Q HN 0.763 nan 8.270 nan 0.000 0.436 56 S N 0.455 116.170 115.700 0.026 0.000 2.722 56 S HA 0.338 4.807 4.470 -0.002 0.000 0.292 56 S C -0.666 173.951 174.600 0.028 0.000 1.135 56 S CA -0.832 57.383 58.200 0.025 0.000 1.003 56 S CB 1.254 64.468 63.200 0.024 0.000 1.067 56 S HN 0.269 nan 8.310 nan 0.000 0.546 57 E N 1.243 121.455 120.200 0.020 0.000 2.373 57 E HA 0.123 4.472 4.350 -0.002 0.000 0.263 57 E C -1.742 174.864 176.600 0.010 0.000 1.073 57 E CA -1.862 54.547 56.400 0.015 0.000 0.894 57 E CB 0.192 29.895 29.700 0.005 0.000 1.008 57 E HN 0.253 nan 8.360 nan 0.000 0.420 58 P HA -0.228 nan 4.420 nan 0.000 0.219 58 P C 0.991 178.274 177.300 -0.029 0.000 1.146 58 P CA 1.483 64.576 63.100 -0.011 0.000 0.808 58 P CB 0.061 31.735 31.700 -0.043 0.000 0.779 59 K N -0.836 119.544 120.400 -0.034 0.000 2.360 59 K HA -0.115 4.204 4.320 -0.002 0.000 0.201 59 K C 0.749 177.333 176.600 -0.026 0.000 1.046 59 K CA 1.431 57.693 56.287 -0.042 0.000 0.945 59 K CB -0.526 31.949 32.500 -0.041 0.000 0.750 59 K HN 0.064 nan 8.250 nan 0.000 0.464 60 D N 0.513 120.908 120.400 -0.009 0.000 2.350 60 D HA 0.097 4.736 4.640 -0.002 0.000 0.213 60 D C 1.500 177.807 176.300 0.012 0.000 1.031 60 D CA 0.455 54.455 54.000 0.001 0.000 0.861 60 D CB 0.398 41.202 40.800 0.006 0.000 0.926 60 D HN 0.258 nan 8.370 nan 0.000 0.520 61 L N -0.446 120.787 121.223 0.017 0.000 2.642 61 L HA 0.319 4.658 4.340 -0.002 0.000 0.233 61 L C 0.557 177.459 176.870 0.054 0.000 1.077 61 L CA 0.291 55.157 54.840 0.044 0.000 0.879 61 L CB 1.008 43.106 42.059 0.064 0.000 1.151 61 L HN -0.200 nan 8.230 nan 0.000 0.495 62 I N -0.208 120.362 120.570 0.000 0.000 2.545 62 I HA 0.193 4.361 4.170 -0.002 0.000 0.292 62 I C -0.670 175.398 176.117 -0.080 0.000 1.040 62 I CA -0.913 60.356 61.300 -0.052 0.000 1.068 62 I CB 2.191 40.071 38.000 -0.199 0.000 1.251 62 I HN -0.128 nan 8.210 nan 0.000 0.424 63 D N 4.622 124.979 120.400 -0.071 0.000 2.583 63 D HA -0.089 4.549 4.640 -0.002 0.000 0.232 63 D C 1.334 177.577 176.300 -0.096 0.000 1.128 63 D CA 0.574 54.534 54.000 -0.066 0.000 0.859 63 D CB 0.927 41.695 40.800 -0.054 0.000 1.169 63 D HN 0.509 nan 8.370 nan 0.000 0.481 64 R N 3.352 123.804 120.500 -0.079 0.000 2.133 64 R HA -0.229 4.109 4.340 -0.002 0.000 0.247 64 R C 1.559 177.789 176.300 -0.117 0.000 1.151 64 R CA 1.801 57.842 56.100 -0.099 0.000 0.971 64 R CB 0.090 30.343 30.300 -0.078 0.000 0.866 64 R HN 0.475 nan 8.270 nan 0.000 0.447 65 K N -0.561 119.796 120.400 -0.071 0.000 2.097 65 K HA -0.068 4.250 4.320 -0.002 0.000 0.205 65 K C 1.985 178.612 176.600 0.046 0.000 1.050 65 K CA 1.433 57.705 56.287 -0.025 0.000 0.938 65 K CB 0.099 32.611 32.500 0.020 0.000 0.718 65 K HN 0.051 nan 8.250 nan 0.000 0.442 66 V N 1.326 121.231 119.914 -0.015 0.000 2.346 66 V HA -0.164 3.955 4.120 -0.002 0.000 0.244 66 V C 2.062 178.128 176.094 -0.047 0.000 1.037 66 V CA 1.049 63.337 62.300 -0.021 0.000 1.029 66 V CB -0.299 31.409 31.823 -0.191 0.000 0.663 66 V HN 0.216 nan 8.190 nan 0.000 0.454 67 L N 0.625 121.751 121.223 -0.162 0.000 2.187 67 L HA -0.132 4.207 4.340 -0.002 0.000 0.213 67 L C 2.501 179.248 176.870 -0.205 0.000 1.100 67 L CA 1.783 56.508 54.840 -0.192 0.000 0.765 67 L CB -0.699 41.248 42.059 -0.188 0.000 0.904 67 L HN 0.210 nan 8.230 nan 0.000 0.437 68 R N -1.476 118.829 120.500 -0.325 0.000 2.159 68 R HA -0.107 4.231 4.340 -0.002 0.000 0.237 68 R C 0.447 176.356 176.300 -0.651 0.000 1.131 68 R CA 0.723 56.427 56.100 -0.660 0.000 0.982 68 R CB -0.411 29.115 30.300 -1.289 0.000 0.868 68 R HN 0.242 nan 8.270 nan 0.000 0.453 72 D N 1.215 121.496 120.400 -0.198 0.000 2.182 72 D HA 0.039 4.678 4.640 -0.002 0.000 0.201 72 D C 2.191 178.175 176.300 -0.526 0.000 0.986 72 D CA 1.995 55.736 54.000 -0.432 0.000 0.847 72 D CB -0.739 39.824 40.800 -0.394 0.000 0.942 72 D HN 0.727 nan 8.370 nan 0.000 0.467 73 A N 0.332 123.036 122.820 -0.194 0.000 1.902 73 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 73 A C 2.425 180.001 177.584 -0.014 0.000 1.181 73 A CA 1.861 53.878 52.037 -0.032 0.000 0.623 73 A CB -0.563 18.457 19.000 0.033 0.000 0.818 73 A HN 0.169 nan 8.150 nan 0.000 0.443 74 S N -0.299 115.378 115.700 -0.038 0.000 2.368 74 S HA -0.072 4.396 4.470 -0.002 0.000 0.224 74 S C 1.804 176.417 174.600 0.022 0.000 1.029 74 S CA 1.311 59.521 58.200 0.016 0.000 0.988 74 S CB -0.463 62.742 63.200 0.009 0.000 0.838 74 S HN 0.541 nan 8.310 nan 0.000 0.462 75 I N 0.447 120.952 120.570 -0.109 0.000 2.163 75 I HA -0.231 3.938 4.170 -0.002 0.000 0.243 75 I C 2.050 178.217 176.117 0.083 0.000 1.085 75 I CA 1.412 62.656 61.300 -0.092 0.000 1.347 75 I CB -0.453 37.399 38.000 -0.247 0.000 1.044 75 I HN 0.280 nan 8.210 nan 0.000 0.408 76 Y N 0.746 121.098 120.300 0.085 0.000 2.200 76 Y HA -0.137 4.412 4.550 -0.003 0.000 0.290 76 Y C 2.658 178.619 175.900 0.103 0.000 1.137 76 Y CA 0.706 58.858 58.100 0.087 0.000 1.163 76 Y CB -1.360 37.139 38.460 0.065 0.000 0.988 76 Y HN 0.106 nan 8.280 nan 0.000 0.518 77 A N -0.748 122.220 122.820 0.247 0.000 1.933 77 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 77 A C 2.147 179.832 177.584 0.169 0.000 1.175 77 A CA 1.510 53.646 52.037 0.166 0.000 0.628 77 A CB -1.360 17.714 19.000 0.123 0.000 0.814 77 A HN 0.549 nan 8.150 nan 0.000 0.444 78 Y N 0.483 120.843 120.300 0.100 0.000 2.145 78 Y HA -0.171 4.378 4.550 -0.002 0.000 0.286 78 Y C 1.972 177.956 175.900 0.140 0.000 1.145 78 Y CA 1.969 60.156 58.100 0.146 0.000 1.148 78 Y CB -0.215 38.321 38.460 0.126 0.000 0.981 78 Y HN 0.222 nan 8.280 nan 0.000 0.507 79 L N -0.086 121.312 121.223 0.292 0.000 2.093 79 L HA -0.092 4.246 4.340 -0.002 0.000 0.208 79 L C 1.876 178.786 176.870 0.065 0.000 1.085 79 L CA 0.387 55.336 54.840 0.181 0.000 0.755 79 L CB -1.065 41.123 42.059 0.216 0.000 0.904 79 L HN 0.259 nan 8.230 nan 0.000 0.435 83 E N 0.634 120.802 120.200 -0.053 0.000 2.072 83 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 83 E C 1.621 178.212 176.600 -0.016 0.000 0.985 83 E CA 1.259 57.650 56.400 -0.016 0.000 0.801 83 E CB 0.012 29.713 29.700 0.002 0.000 0.750 83 E HN 0.439 nan 8.360 nan 0.000 0.452 84 A N 1.188 123.983 122.820 -0.042 0.000 1.902 84 A HA -0.145 4.173 4.320 -0.002 0.000 0.217 84 A C 2.173 179.769 177.584 0.020 0.000 1.181 84 A CA 1.212 53.246 52.037 -0.006 0.000 0.623 84 A CB -0.592 18.404 19.000 -0.007 0.000 0.818 84 A HN 0.338 nan 8.150 nan 0.000 0.443 85 I N -0.339 120.197 120.570 -0.057 0.000 2.179 85 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 85 I C 3.004 179.132 176.117 0.018 0.000 1.088 85 I CA 1.087 62.369 61.300 -0.029 0.000 1.357 85 I CB -0.357 37.540 38.000 -0.171 0.000 1.051 85 I HN 0.379 nan 8.210 nan 0.000 0.409 86 A N 0.369 123.192 122.820 0.005 0.000 1.877 86 A HA -0.309 4.010 4.320 -0.002 0.000 0.216 86 A C 2.009 179.617 177.584 0.040 0.000 1.186 86 A CA 2.361 54.412 52.037 0.022 0.000 0.620 86 A CB -0.777 18.233 19.000 0.017 0.000 0.822 86 A HN 0.443 nan 8.150 nan 0.000 0.443 87 D N -0.084 120.348 120.400 0.054 0.000 2.144 87 D HA -0.152 4.486 4.640 -0.002 0.000 0.199 87 D C 2.277 178.642 176.300 0.110 0.000 0.984 87 D CA 1.975 56.029 54.000 0.089 0.000 0.834 87 D CB -0.089 40.787 40.800 0.126 0.000 0.955 87 D HN 0.486 nan 8.370 nan 0.000 0.465 88 S N -1.214 114.552 115.700 0.110 0.000 2.423 88 S HA 0.055 4.523 4.470 -0.002 0.000 0.231 88 S C 1.991 176.640 174.600 0.081 0.000 1.014 88 S CA 1.183 59.451 58.200 0.114 0.000 0.965 88 S CB -0.442 62.828 63.200 0.117 0.000 0.785 88 S HN 0.524 nan 8.310 nan 0.000 0.495 89 G N 0.805 109.643 108.800 0.063 0.000 2.148 89 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.254 89 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.254 89 G C -0.028 174.900 174.900 0.047 0.000 0.981 89 G CA 0.327 45.454 45.100 0.045 0.000 0.670 89 G HN 0.576 nan 8.290 nan 0.000 0.528 90 L N 1.723 122.986 121.223 0.067 0.000 2.456 90 L HA 0.422 4.760 4.340 -0.002 0.000 0.272 90 L C 1.535 178.442 176.870 0.062 0.000 1.189 90 L CA 0.255 55.141 54.840 0.076 0.000 0.846 90 L CB 0.870 43.002 42.059 0.122 0.000 1.111 90 L HN 0.468 nan 8.230 nan 0.000 0.475 91 S N 0.279 116.010 115.700 0.052 0.000 2.632 91 S HA 0.127 4.595 4.470 -0.002 0.000 0.267 91 S C 0.568 175.196 174.600 0.047 0.000 1.276 91 S CA -0.859 57.364 58.200 0.038 0.000 0.998 91 S CB 1.250 64.464 63.200 0.023 0.000 0.953 91 S HN 0.583 nan 8.310 nan 0.000 0.547 92 D N 1.406 121.827 120.400 0.035 0.000 2.182 92 D HA -0.102 4.536 4.640 -0.002 0.000 0.201 92 D C 2.111 178.426 176.300 0.026 0.000 0.986 92 D CA 1.879 55.901 54.000 0.036 0.000 0.847 92 D CB -0.596 40.217 40.800 0.023 0.000 0.942 92 D HN 0.727 nan 8.370 nan 0.000 0.467 93 S N -0.481 115.226 115.700 0.010 0.000 2.522 93 S HA -0.040 4.429 4.470 -0.002 0.000 0.227 93 S C 1.634 176.233 174.600 -0.001 0.000 0.986 93 S CA 0.443 58.635 58.200 -0.014 0.000 0.929 93 S CB 0.157 63.342 63.200 -0.025 0.000 0.769 93 S HN 0.083 nan 8.310 nan 0.000 0.529 94 Q N 0.640 120.464 119.800 0.040 0.000 2.349 94 Q HA 0.254 4.592 4.340 -0.002 0.000 0.209 94 Q C 2.338 178.401 176.000 0.105 0.000 0.920 94 Q CA 0.669 56.515 55.803 0.071 0.000 0.901 94 Q CB -0.345 28.458 28.738 0.108 0.000 1.021 94 Q HN 0.517 nan 8.270 nan 0.000 0.519 95 V N 0.743 120.740 119.914 0.138 0.000 2.358 95 V HA -0.071 4.048 4.120 -0.002 0.000 0.246 95 V C 1.320 177.508 176.094 0.157 0.000 1.047 95 V CA 1.281 63.712 62.300 0.219 0.000 1.035 95 V CB -0.106 31.785 31.823 0.113 0.000 0.658 95 V HN 0.113 nan 8.190 nan 0.000 0.452 96 S N 1.691 117.434 115.700 0.071 0.000 2.488 96 S HA 0.400 4.869 4.470 -0.002 0.000 0.310 96 S C -0.521 174.043 174.600 -0.059 0.000 1.093 96 S CA -0.511 57.703 58.200 0.022 0.000 1.129 96 S CB -0.501 62.702 63.200 0.006 0.000 0.989 96 S HN 0.547 nan 8.310 nan 0.000 0.479 97 N N 3.345 122.006 118.700 -0.066 0.000 2.504 97 N HA 0.237 4.976 4.740 -0.002 0.000 0.268 97 N C -0.052 175.415 175.510 -0.071 0.000 1.184 97 N CA -0.514 52.433 53.050 -0.171 0.000 0.875 97 N CB 0.726 39.167 38.487 -0.075 0.000 1.630 97 N HN 0.335 nan 8.380 nan 0.000 0.486 98 F N 1.459 121.420 119.950 0.018 0.000 2.250 98 F HA 0.052 4.578 4.527 -0.002 0.000 0.301 98 F C 1.965 177.760 175.800 -0.009 0.000 1.077 98 F CA 0.909 58.914 58.000 0.009 0.000 1.348 98 F CB -0.039 38.967 39.000 0.010 0.000 1.040 98 F HN 0.337 nan 8.300 nan 0.000 0.509 99 R N -0.642 119.933 120.500 0.125 0.000 2.466 99 R HA 0.238 4.576 4.340 -0.002 0.000 0.279 99 R C -0.181 176.082 176.300 -0.061 0.000 0.976 99 R CA 0.040 56.156 56.100 0.025 0.000 1.081 99 R CB 0.154 30.457 30.300 0.004 0.000 1.215 99 R HN -0.017 nan 8.270 nan 0.000 0.546 100 S N 0.088 115.771 115.700 -0.029 0.000 2.552 100 S HA 0.581 5.049 4.470 -0.002 0.000 0.314 100 S C -0.030 174.574 174.600 0.006 0.000 1.099 100 S CA -0.710 57.452 58.200 -0.063 0.000 1.070 100 S CB 2.113 65.310 63.200 -0.006 0.000 0.998 100 S HN 0.388 nan 8.310 nan 0.000 0.474 101 G N 1.094 109.864 108.800 -0.051 0.000 3.013 101 G HA2 0.804 4.763 3.960 -0.002 0.000 0.278 101 G HA3 0.804 4.763 3.960 -0.002 0.000 0.278 101 G C -1.708 173.220 174.900 0.047 0.000 1.353 101 G CA -0.680 44.408 45.100 -0.020 0.000 1.043 101 G HN 0.592 nan 8.290 nan 0.000 0.523 102 L N -0.298 120.911 121.223 -0.023 0.000 2.470 102 L HA 0.685 5.023 4.340 -0.002 0.000 0.268 102 L C -1.304 175.493 176.870 -0.121 0.000 0.964 102 L CA -0.526 54.320 54.840 0.010 0.000 0.839 102 L CB 2.320 44.405 42.059 0.043 0.000 1.276 102 L HN 0.328 nan 8.230 nan 0.000 0.403 103 V N 5.818 125.691 119.914 -0.068 0.000 2.445 103 V HA 0.600 4.719 4.120 -0.002 0.000 0.283 103 V C -0.873 175.240 176.094 0.031 0.000 1.014 103 V CA -0.496 61.778 62.300 -0.042 0.000 0.852 103 V CB 1.638 33.477 31.823 0.026 0.000 1.021 103 V HN 0.495 nan 8.190 nan 0.000 0.435 104 V N 3.327 123.270 119.914 0.048 0.000 2.686 104 V HA 0.932 5.051 4.120 -0.002 0.000 0.306 104 V C 0.489 176.626 176.094 0.072 0.000 1.065 104 V CA -0.145 62.186 62.300 0.052 0.000 0.894 104 V CB 2.063 33.912 31.823 0.043 0.000 1.004 104 V HN 0.849 nan 8.190 nan 0.000 0.424 105 G N 1.670 110.510 108.800 0.067 0.000 2.714 105 G HA2 0.747 4.705 3.960 -0.002 0.000 0.292 105 G HA3 0.747 4.705 3.960 -0.002 0.000 0.292 105 G C -1.169 173.769 174.900 0.063 0.000 1.308 105 G CA -0.629 44.517 45.100 0.075 0.000 0.964 105 G HN 0.757 nan 8.290 nan 0.000 0.484 106 S N -2.012 113.730 115.700 0.069 0.000 2.540 106 S HA 0.579 5.048 4.470 -0.002 0.000 0.275 106 S C 1.124 175.771 174.600 0.078 0.000 1.123 106 S CA 0.317 58.557 58.200 0.067 0.000 0.907 106 S CB 1.473 64.711 63.200 0.063 0.000 1.081 106 S HN 1.127 nan 8.310 nan 0.000 0.476 107 G N 2.132 110.984 108.800 0.086 0.000 2.394 107 G HA2 0.125 4.083 3.960 -0.002 0.000 0.215 107 G HA3 0.125 4.083 3.960 -0.002 0.000 0.215 107 G C 1.029 175.992 174.900 0.105 0.000 1.165 107 G CA 0.825 45.992 45.100 0.111 0.000 0.784 107 G HN 0.986 nan 8.290 nan 0.000 0.535 108 G N -1.275 107.581 108.800 0.094 0.000 2.944 108 G HA2 0.442 4.401 3.960 -0.002 0.000 0.220 108 G HA3 0.442 4.401 3.960 -0.002 0.000 0.220 108 G C 1.114 176.043 174.900 0.048 0.000 1.100 108 G CA 0.935 46.079 45.100 0.073 0.000 0.780 108 G HN 1.224 nan 8.290 nan 0.000 0.539 109 G N 0.148 108.978 108.800 0.050 0.000 2.609 109 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.288 109 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.288 109 G C 0.371 175.286 174.900 0.026 0.000 1.211 109 G CA 0.713 45.836 45.100 0.038 0.000 0.963 109 G HN 1.372 nan 8.290 nan 0.000 0.541 110 S N 1.738 117.445 115.700 0.012 0.000 2.312 110 S HA 0.636 5.104 4.470 -0.002 0.000 0.173 110 S C -1.376 173.209 174.600 -0.025 0.000 1.488 110 S CA 0.112 58.309 58.200 -0.005 0.000 1.239 110 S CB 1.614 64.808 63.200 -0.009 0.000 1.215 110 S HN 0.289 nan 8.310 nan 0.000 0.438 111 P HA -0.114 nan 4.420 nan 0.000 0.216 111 P C 1.511 178.741 177.300 -0.117 0.000 1.150 111 P CA 0.743 63.797 63.100 -0.076 0.000 0.837 111 P CB 0.107 31.753 31.700 -0.091 0.000 0.786 112 R N -0.210 120.216 120.500 -0.124 0.000 2.091 112 R HA -0.125 4.213 4.340 -0.002 0.000 0.238 112 R C 1.961 178.216 176.300 -0.075 0.000 1.136 112 R CA 1.675 57.692 56.100 -0.139 0.000 0.959 112 R CB -0.597 29.640 30.300 -0.105 0.000 0.856 112 R HN 0.112 nan 8.270 nan 0.000 0.437 113 N N 0.413 119.085 118.700 -0.046 0.000 2.270 113 N HA -0.131 4.608 4.740 -0.002 0.000 0.181 113 N C 1.682 177.182 175.510 -0.017 0.000 1.016 113 N CA 1.153 54.190 53.050 -0.021 0.000 0.870 113 N CB -0.048 38.434 38.487 -0.009 0.000 0.979 113 N HN 0.445 nan 8.380 nan 0.000 0.431 114 Q N 0.441 120.225 119.800 -0.026 0.000 2.061 114 Q HA -0.072 4.266 4.340 -0.002 0.000 0.204 114 Q C 2.152 178.139 176.000 -0.021 0.000 0.984 114 Q CA 1.198 56.989 55.803 -0.020 0.000 0.846 114 Q CB -0.032 28.690 28.738 -0.026 0.000 0.902 114 Q HN 0.130 nan 8.270 nan 0.000 0.421 115 V N 0.866 120.756 119.914 -0.040 0.000 2.358 115 V HA -0.258 3.860 4.120 -0.002 0.000 0.246 115 V C 2.252 178.348 176.094 0.003 0.000 1.047 115 V CA 1.703 63.987 62.300 -0.026 0.000 1.035 115 V CB -0.995 30.786 31.823 -0.071 0.000 0.658 115 V HN 0.404 nan 8.190 nan 0.000 0.452 116 A N 0.653 123.472 122.820 -0.001 0.000 1.908 116 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 116 A C 2.426 180.020 177.584 0.018 0.000 1.181 116 A CA 2.070 54.117 52.037 0.018 0.000 0.627 116 A CB -1.265 17.743 19.000 0.013 0.000 0.818 116 A HN 0.522 nan 8.150 nan 0.000 0.445 117 G N -0.791 108.015 108.800 0.010 0.000 2.421 117 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.216 117 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.216 117 G C 1.838 176.745 174.900 0.011 0.000 1.171 117 G CA 1.329 46.435 45.100 0.010 0.000 0.775 117 G HN 0.497 nan 8.290 nan 0.000 0.543 118 S N 0.893 116.600 115.700 0.011 0.000 2.368 118 S HA -0.091 4.378 4.470 -0.002 0.000 0.225 118 S C 2.018 176.631 174.600 0.021 0.000 1.030 118 S CA 1.362 59.570 58.200 0.014 0.000 0.999 118 S CB -0.279 62.928 63.200 0.013 0.000 0.844 118 S HN 0.343 nan 8.310 nan 0.000 0.459 119 D N 2.042 122.460 120.400 0.029 0.000 2.104 119 D HA 0.057 4.696 4.640 -0.002 0.000 0.194 119 D C 1.232 177.550 176.300 0.029 0.000 0.994 119 D CA 1.015 55.038 54.000 0.038 0.000 0.830 119 D CB -0.630 40.202 40.800 0.054 0.000 0.959 119 D HN 0.401 nan 8.370 nan 0.000 0.452 123 T N -3.658 110.904 114.554 0.014 0.000 2.910 123 T HA 0.473 4.822 4.350 -0.002 0.000 0.287 123 T C -2.088 172.618 174.700 0.009 0.000 1.050 123 T CA -1.794 60.313 62.100 0.013 0.000 1.011 123 T CB 2.167 71.045 68.868 0.015 0.000 1.195 123 T HN -0.329 nan 8.240 nan 0.000 0.540 124 P HA -0.038 nan 4.420 nan 0.000 0.220 124 P C 1.537 178.840 177.300 0.005 0.000 1.148 124 P CA 0.770 63.874 63.100 0.006 0.000 0.803 124 P CB -0.041 31.662 31.700 0.006 0.000 0.782 125 R N -0.767 119.737 120.500 0.006 0.000 2.152 125 R HA 0.027 4.365 4.340 -0.002 0.000 0.232 125 R C 1.715 178.016 176.300 0.002 0.000 1.117 125 R CA 1.026 57.128 56.100 0.004 0.000 0.981 125 R CB -1.653 28.650 30.300 0.006 0.000 0.870 125 R HN 0.101 nan 8.270 nan 0.000 0.451 126 G N 2.029 110.831 108.800 0.003 0.000 2.684 126 G HA2 -0.400 3.558 3.960 -0.002 0.000 0.332 126 G HA3 -0.400 3.558 3.960 -0.002 0.000 0.332 126 G C 0.851 175.750 174.900 -0.002 0.000 1.306 126 G CA 0.817 45.918 45.100 0.001 0.000 1.002 126 G HN 0.257 nan 8.290 nan 0.000 0.545 127 L N 0.333 121.553 121.223 -0.006 0.000 2.127 127 L HA -0.104 4.234 4.340 -0.002 0.000 0.211 127 L C 3.053 179.914 176.870 -0.015 0.000 1.089 127 L CA 2.175 57.008 54.840 -0.012 0.000 0.757 127 L CB -0.461 41.589 42.059 -0.015 0.000 0.899 127 L HN 0.524 nan 8.230 nan 0.000 0.434 128 K N -0.246 120.147 120.400 -0.012 0.000 2.148 128 K HA -0.092 4.227 4.320 -0.002 0.000 0.204 128 K C 2.123 178.719 176.600 -0.007 0.000 1.050 128 K CA 1.129 57.408 56.287 -0.013 0.000 0.942 128 K CB -0.335 32.159 32.500 -0.009 0.000 0.724 128 K HN 0.396 nan 8.250 nan 0.000 0.446 129 G N 0.784 109.583 108.800 -0.001 0.000 2.422 129 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.218 129 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.218 129 G C 1.529 176.432 174.900 0.006 0.000 1.140 129 G CA 0.465 45.568 45.100 0.005 0.000 0.775 129 G HN 0.071 nan 8.290 nan 0.000 0.545 130 V N 0.848 120.762 119.914 0.000 0.000 2.307 130 V HA 0.253 4.371 4.120 -0.002 0.000 0.245 130 V C 1.812 177.905 176.094 -0.002 0.000 1.045 130 V CA 1.329 63.629 62.300 0.000 0.000 1.024 130 V CB -1.389 30.431 31.823 -0.006 0.000 0.651 130 V HN 0.954 nan 8.190 nan 0.000 0.449 131 G N 0.541 109.330 108.800 -0.018 0.000 2.781 131 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.683 131 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.683 131 G C -1.635 173.204 174.900 -0.101 0.000 1.390 131 G CA -0.094 44.984 45.100 -0.036 0.000 0.850 131 G HN 0.325 nan 8.290 nan 0.000 0.557 132 P HA 0.267 nan 4.420 nan 0.000 0.262 132 P C -0.191 176.792 177.300 -0.527 0.000 1.304 132 P CA 0.524 63.381 63.100 -0.404 0.000 0.859 132 P CB 0.081 31.446 31.700 -0.558 0.000 1.310 136 T N -1.081 113.561 114.554 0.146 0.000 2.915 136 T HA -0.114 4.235 4.350 -0.002 0.000 0.269 136 T C 1.501 176.273 174.700 0.120 0.000 1.071 136 T CA 1.850 64.044 62.100 0.157 0.000 1.132 136 T CB -0.147 68.886 68.868 0.276 0.000 0.878 136 T HN 0.495 nan 8.240 nan 0.000 0.479 137 K N 1.254 121.719 120.400 0.107 0.000 2.116 137 K HA 0.380 4.699 4.320 -0.002 0.000 0.203 137 K C 1.469 178.092 176.600 0.039 0.000 1.052 137 K CA 0.683 57.007 56.287 0.061 0.000 0.952 137 K CB -0.057 32.470 32.500 0.045 0.000 0.729 137 K HN 0.482 nan 8.250 nan 0.000 0.446 141 S N 0.752 116.484 115.700 0.054 0.000 2.631 141 S HA 0.309 4.778 4.470 -0.002 0.000 0.217 141 S C 1.743 176.381 174.600 0.062 0.000 0.958 141 S CA 1.199 59.438 58.200 0.066 0.000 0.920 141 S CB -0.239 63.004 63.200 0.072 0.000 0.776 141 S HN 1.244 nan 8.310 nan 0.000 0.517 142 G N 1.895 110.729 108.800 0.056 0.000 2.505 142 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.220 142 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.220 142 G C 1.347 176.281 174.900 0.057 0.000 1.145 142 G CA 0.998 46.132 45.100 0.056 0.000 0.761 142 G HN 0.515 nan 8.290 nan 0.000 0.571 143 V N 1.419 121.368 119.914 0.059 0.000 2.626 143 V HA -0.139 3.979 4.120 -0.002 0.000 0.252 143 V C 3.051 179.188 176.094 0.073 0.000 1.067 143 V CA 2.743 65.083 62.300 0.066 0.000 1.081 143 V CB -0.183 31.678 31.823 0.064 0.000 0.686 143 V HN 0.582 nan 8.190 nan 0.000 0.468 144 S N 0.041 115.783 115.700 0.069 0.000 2.404 144 S HA 0.118 4.586 4.470 -0.002 0.000 0.223 144 S C 2.142 176.777 174.600 0.058 0.000 1.040 144 S CA 0.842 59.080 58.200 0.064 0.000 0.957 144 S CB -0.341 62.900 63.200 0.068 0.000 0.826 144 S HN 0.675 nan 8.310 nan 0.000 0.491 145 A N 0.968 123.818 122.820 0.050 0.000 1.902 145 A HA -0.045 4.273 4.320 -0.002 0.000 0.217 145 A C 2.308 179.894 177.584 0.003 0.000 1.181 145 A CA 1.493 53.544 52.037 0.024 0.000 0.623 145 A CB -1.471 17.540 19.000 0.018 0.000 0.818 145 A HN 0.685 nan 8.150 nan 0.000 0.443 146 C N -1.089 118.226 119.300 0.025 0.000 2.472 146 C HA 0.133 4.592 4.460 -0.002 0.000 0.278 146 C C 2.174 177.220 174.990 0.094 0.000 1.447 146 C CA 0.638 59.666 59.018 0.017 0.000 1.773 146 C CB -1.242 26.521 27.740 0.037 0.000 1.793 146 C HN 0.521 nan 8.230 nan 0.000 0.544 147 L N 0.275 121.590 121.223 0.153 0.000 2.425 147 L HA 0.264 4.603 4.340 -0.002 0.000 0.215 147 L C 2.597 179.620 176.870 0.255 0.000 1.065 147 L CA 1.406 56.427 54.840 0.301 0.000 0.842 147 L CB -1.205 41.001 42.059 0.245 0.000 1.033 147 L HN 0.162 nan 8.230 nan 0.000 0.474 148 A N -0.684 122.208 122.820 0.121 0.000 1.902 148 A HA -0.187 4.131 4.320 -0.002 0.000 0.217 148 A C 2.325 179.944 177.584 0.059 0.000 1.181 148 A CA 2.459 54.546 52.037 0.084 0.000 0.623 148 A CB -0.951 18.076 19.000 0.045 0.000 0.818 148 A HN 0.388 nan 8.150 nan 0.000 0.443 149 T N 0.465 115.022 114.554 0.005 0.000 2.668 149 T HA -0.067 4.281 4.350 -0.002 0.000 0.262 149 T C -0.144 174.520 174.700 -0.061 0.000 1.045 149 T CA 1.680 63.750 62.100 -0.049 0.000 1.152 149 T CB -1.115 67.669 68.868 -0.139 0.000 0.864 149 T HN 0.475 nan 8.240 nan 0.000 0.419 150 P HA 0.004 nan 4.420 nan 0.000 0.220 150 P C 0.780 177.882 177.300 -0.329 0.000 1.148 150 P CA 1.058 64.034 63.100 -0.205 0.000 0.803 150 P CB -0.251 31.321 31.700 -0.213 0.000 0.782 151 F N 0.096 120.025 119.950 -0.034 0.000 2.797 151 F HA 0.216 4.742 4.527 -0.003 0.000 0.302 151 F C 1.003 176.761 175.800 -0.070 0.000 1.130 151 F CA 0.044 57.986 58.000 -0.097 0.000 1.387 151 F CB -0.585 38.288 39.000 -0.212 0.000 1.107 151 F HN -0.191 nan 8.300 nan 0.000 0.577 152 K N 0.655 121.094 120.400 0.065 0.000 3.096 152 K HA -0.190 4.128 4.320 -0.002 0.000 0.266 152 K C -0.397 176.243 176.600 0.067 0.000 1.043 152 K CA -0.055 56.260 56.287 0.045 0.000 0.758 152 K CB -1.707 30.807 32.500 0.024 0.000 1.260 152 K HN 0.108 nan 8.250 nan 0.000 0.481 153 I N 1.303 121.924 120.570 0.085 0.000 2.710 153 I HA -0.071 4.098 4.170 -0.002 0.000 0.286 153 I C 1.492 177.660 176.117 0.085 0.000 1.181 153 I CA 0.685 62.039 61.300 0.089 0.000 1.430 153 I CB 0.809 38.860 38.000 0.085 0.000 1.367 153 I HN 0.152 nan 8.210 nan 0.000 0.577 154 K N 4.197 124.658 120.400 0.102 0.000 2.412 154 K HA 0.218 4.537 4.320 -0.002 0.000 0.202 154 K C 0.933 177.630 176.600 0.162 0.000 1.102 154 K CA 0.107 56.487 56.287 0.155 0.000 1.027 154 K CB 0.780 33.412 32.500 0.220 0.000 0.931 154 K HN 0.741 nan 8.250 nan 0.000 0.557 155 G N 1.473 110.340 108.800 0.111 0.000 2.783 155 G HA2 0.262 4.221 3.960 -0.002 0.000 0.182 155 G HA3 0.262 4.221 3.960 -0.002 0.000 0.182 155 G C 0.073 174.990 174.900 0.029 0.000 1.516 155 G CA -0.042 45.102 45.100 0.074 0.000 1.079 155 G HN -0.006 nan 8.290 nan 0.000 0.573 156 V N -0.879 119.019 119.914 -0.027 0.000 3.096 156 V HA 0.476 4.594 4.120 -0.002 0.000 0.306 156 V C -0.224 175.752 176.094 -0.197 0.000 1.088 156 V CA -0.296 61.941 62.300 -0.106 0.000 1.129 156 V CB 1.272 32.968 31.823 -0.212 0.000 1.014 156 V HN 0.768 nan 8.190 nan 0.000 0.486 157 N N 2.838 121.390 118.700 -0.247 0.000 2.699 157 N HA 0.485 5.224 4.740 -0.002 0.000 0.271 157 N C -1.313 174.166 175.510 -0.053 0.000 1.216 157 N CA -0.540 52.415 53.050 -0.158 0.000 0.844 157 N CB 1.134 39.618 38.487 -0.005 0.000 1.462 157 N HN 1.017 nan 8.380 nan 0.000 0.555 158 Y N -1.017 119.322 120.300 0.065 0.000 2.774 158 Y HA 0.656 5.205 4.550 -0.003 0.000 0.346 158 Y C -1.185 174.747 175.900 0.053 0.000 1.222 158 Y CA -1.150 56.981 58.100 0.052 0.000 1.088 158 Y CB 0.260 38.745 38.460 0.041 0.000 1.354 158 Y HN 0.113 nan 8.280 nan 0.000 0.455 159 S N 1.268 117.149 115.700 0.301 0.000 2.537 159 S HA 0.791 5.259 4.470 -0.002 0.000 0.301 159 S C -0.883 173.825 174.600 0.180 0.000 1.092 159 S CA -0.741 57.577 58.200 0.196 0.000 1.048 159 S CB 1.106 64.380 63.200 0.122 0.000 1.053 159 S HN 0.529 nan 8.310 nan 0.000 0.501 160 I N 1.889 122.548 120.570 0.147 0.000 2.433 160 I HA 0.412 4.580 4.170 -0.002 0.000 0.292 160 I C -0.427 175.748 176.117 0.098 0.000 1.001 160 I CA -0.332 61.026 61.300 0.098 0.000 1.119 160 I CB 2.064 40.128 38.000 0.107 0.000 1.289 160 I HN 0.450 nan 8.210 nan 0.000 0.438 161 S N 3.052 118.798 115.700 0.077 0.000 2.502 161 S HA 0.561 5.029 4.470 -0.002 0.000 0.304 161 S C -0.224 174.441 174.600 0.108 0.000 1.097 161 S CA -0.608 57.648 58.200 0.094 0.000 1.045 161 S CB 1.677 64.921 63.200 0.074 0.000 1.019 161 S HN 0.729 nan 8.310 nan 0.000 0.481 162 S N 0.712 116.506 115.700 0.158 0.000 2.589 162 S HA 0.616 5.084 4.470 -0.002 0.000 0.210 162 S C 0.380 175.106 174.600 0.210 0.000 0.803 162 S CA -0.152 58.163 58.200 0.192 0.000 1.061 162 S CB -0.398 62.978 63.200 0.295 0.000 1.637 162 S HN 1.626 nan 8.310 nan 0.000 0.462 163 A N 0.852 123.794 122.820 0.202 0.000 5.483 163 A HA -0.347 3.972 4.320 -0.002 0.000 0.309 163 A C 1.813 179.531 177.584 0.224 0.000 1.898 163 A CA 1.285 53.475 52.037 0.254 0.000 0.716 163 A CB -2.319 16.901 19.000 0.368 0.000 1.309 163 A HN 1.540 nan 8.150 nan 0.000 0.380 164 C N -0.235 119.227 119.300 0.269 0.000 2.403 164 C HA 0.172 4.631 4.460 -0.002 0.000 0.282 164 C C 3.035 178.095 174.990 0.118 0.000 1.297 164 C CA 1.712 60.892 59.018 0.271 0.000 1.785 164 C CB -2.036 25.898 27.740 0.323 0.000 1.963 164 C HN 1.476 nan 8.230 nan 0.000 0.507 165 A N 0.079 122.946 122.820 0.078 0.000 2.178 165 A HA 0.055 4.374 4.320 -0.002 0.000 0.211 165 A C 1.968 179.557 177.584 0.008 0.000 1.157 165 A CA 1.367 53.384 52.037 -0.034 0.000 0.780 165 A CB -0.745 18.216 19.000 -0.064 0.000 0.828 165 A HN 0.509 nan 8.150 nan 0.000 0.476 166 T N 1.371 115.998 114.554 0.123 0.000 2.527 166 T HA -0.290 4.059 4.350 -0.002 0.000 0.258 166 T C 2.231 176.987 174.700 0.093 0.000 1.175 166 T CA 2.816 65.001 62.100 0.142 0.000 1.168 166 T CB -0.583 68.348 68.868 0.106 0.000 0.860 166 T HN 0.829 nan 8.240 nan 0.000 0.429 167 S N 1.314 117.026 115.700 0.020 0.000 2.489 167 S HA 0.262 4.731 4.470 -0.002 0.000 0.228 167 S C 2.255 176.828 174.600 -0.044 0.000 0.995 167 S CA 0.720 58.910 58.200 -0.015 0.000 0.934 167 S CB -0.343 62.820 63.200 -0.062 0.000 0.771 167 S HN 0.570 nan 8.310 nan 0.000 0.522 168 A N 1.866 124.641 122.820 -0.075 0.000 1.897 168 A HA 0.015 4.334 4.320 -0.002 0.000 0.215 168 A C 1.904 179.432 177.584 -0.094 0.000 1.181 168 A CA 1.300 53.267 52.037 -0.117 0.000 0.620 168 A CB -1.036 17.864 19.000 -0.167 0.000 0.821 168 A HN 0.672 nan 8.150 nan 0.000 0.443 169 H N -1.468 117.636 119.070 0.057 0.000 2.421 169 H HA -0.131 4.424 4.556 -0.002 0.000 0.298 169 H C 2.179 177.512 175.328 0.009 0.000 1.087 169 H CA 1.330 57.433 56.048 0.092 0.000 1.330 169 H CB -0.187 29.660 29.762 0.141 0.000 1.388 169 H HN 0.537 nan 8.280 nan 0.000 0.526 170 C N 0.194 119.568 119.300 0.125 0.000 2.429 170 C HA -0.119 4.339 4.460 -0.002 0.000 0.277 170 C C 2.681 177.667 174.990 -0.007 0.000 1.262 170 C CA 0.738 59.811 59.018 0.091 0.000 1.733 170 C CB -0.783 26.996 27.740 0.065 0.000 2.010 170 C HN 0.523 nan 8.230 nan 0.000 0.483 171 I N 1.119 121.634 120.570 -0.093 0.000 2.252 171 I HA -0.086 4.082 4.170 -0.002 0.000 0.245 171 I C 2.741 178.677 176.117 -0.301 0.000 1.102 171 I CA 1.763 62.966 61.300 -0.162 0.000 1.385 171 I CB -0.906 37.006 38.000 -0.148 0.000 1.064 171 I HN 0.432 nan 8.210 nan 0.000 0.414 172 G N -0.349 108.104 108.800 -0.578 0.000 2.422 172 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.218 172 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.218 172 G C 1.526 176.029 174.900 -0.662 0.000 1.146 172 G CA 1.077 45.344 45.100 -1.388 0.000 0.769 172 G HN 0.403 nan 8.290 nan 0.000 0.547 173 H N 0.997 119.869 119.070 -0.329 0.000 2.428 173 H HA 0.261 4.815 4.556 -0.002 0.000 0.296 173 H C 2.584 177.878 175.328 -0.057 0.000 1.062 173 H CA 1.342 57.357 56.048 -0.055 0.000 1.350 173 H CB -0.203 29.603 29.762 0.073 0.000 1.403 173 H HN 0.265 nan 8.280 nan 0.000 0.533 174 A N 0.652 123.352 122.820 -0.200 0.000 1.902 174 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 174 A C 2.373 179.824 177.584 -0.221 0.000 1.181 174 A CA 1.567 53.461 52.037 -0.238 0.000 0.623 174 A CB -0.962 17.930 19.000 -0.180 0.000 0.818 174 A HN 0.488 nan 8.150 nan 0.000 0.443 175 L N 0.197 121.308 121.223 -0.187 0.000 2.012 175 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 175 L C 2.131 178.950 176.870 -0.085 0.000 1.073 175 L CA 2.613 57.380 54.840 -0.122 0.000 0.748 175 L CB -0.756 41.248 42.059 -0.093 0.000 0.891 175 L HN 0.534 nan 8.230 nan 0.000 0.431 176 E N -0.414 119.744 120.200 -0.071 0.000 2.085 176 E HA -0.242 4.106 4.350 -0.002 0.000 0.194 176 E C 2.266 178.812 176.600 -0.089 0.000 0.994 176 E CA 1.687 58.080 56.400 -0.012 0.000 0.801 176 E CB -0.338 29.427 29.700 0.109 0.000 0.743 176 E HN 0.541 nan 8.360 nan 0.000 0.453 177 L N 0.583 121.669 121.223 -0.228 0.000 2.083 177 L HA -0.189 4.149 4.340 -0.002 0.000 0.209 177 L C 2.410 179.207 176.870 -0.121 0.000 1.083 177 L CA 0.877 55.601 54.840 -0.193 0.000 0.752 177 L CB -0.301 41.589 42.059 -0.281 0.000 0.899 177 L HN 0.176 nan 8.230 nan 0.000 0.433 178 I N -0.750 119.744 120.570 -0.127 0.000 2.202 178 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 178 I C 2.610 178.691 176.117 -0.060 0.000 1.091 178 I CA 1.201 62.441 61.300 -0.101 0.000 1.368 178 I CB -0.241 37.691 38.000 -0.112 0.000 1.058 178 I HN 0.311 nan 8.210 nan 0.000 0.410 179 Q N 0.501 120.275 119.800 -0.043 0.000 2.135 179 Q HA -0.189 4.150 4.340 -0.002 0.000 0.204 179 Q C 2.204 178.200 176.000 -0.008 0.000 0.981 179 Q CA 1.379 57.173 55.803 -0.014 0.000 0.856 179 Q CB -0.146 28.597 28.738 0.008 0.000 0.902 179 Q HN 0.525 nan 8.270 nan 0.000 0.425 180 L N -0.740 120.477 121.223 -0.011 0.000 2.552 180 L HA 0.036 4.375 4.340 -0.002 0.000 0.227 180 L C 1.228 178.094 176.870 -0.007 0.000 1.146 180 L CA 0.482 55.322 54.840 -0.000 0.000 0.858 180 L CB -0.236 41.828 42.059 0.009 0.000 0.969 180 L HN 0.450 nan 8.230 nan 0.000 0.451 181 G N 0.049 108.838 108.800 -0.020 0.000 2.143 181 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.248 181 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.248 181 G C 0.997 175.884 174.900 -0.021 0.000 0.991 181 G CA 0.596 45.684 45.100 -0.020 0.000 0.689 181 G HN 0.397 nan 8.290 nan 0.000 0.522 182 K N -0.984 119.400 120.400 -0.027 0.000 2.243 182 K HA 0.100 4.418 4.320 -0.002 0.000 0.201 182 K C 0.925 177.504 176.600 -0.035 0.000 1.051 182 K CA 0.810 57.085 56.287 -0.020 0.000 0.970 182 K CB 0.064 32.559 32.500 -0.008 0.000 0.755 182 K HN 0.408 nan 8.250 nan 0.000 0.465 183 Q N -0.298 119.459 119.800 -0.072 0.000 2.421 183 Q HA 0.143 4.481 4.340 -0.002 0.000 0.280 183 Q C -0.545 175.364 176.000 -0.151 0.000 1.085 183 Q CA -0.332 55.409 55.803 -0.105 0.000 0.807 183 Q CB 2.011 30.669 28.738 -0.133 0.000 1.405 183 Q HN -0.049 nan 8.270 nan 0.000 0.419 184 D N 0.255 120.528 120.400 -0.213 0.000 2.338 184 D HA 0.280 4.918 4.640 -0.002 0.000 0.208 184 D C 0.215 176.256 176.300 -0.432 0.000 0.997 184 D CA 0.746 54.543 54.000 -0.338 0.000 0.880 184 D CB 1.282 41.786 40.800 -0.493 0.000 0.980 184 D HN 0.367 nan 8.370 nan 0.000 0.509 185 I N 0.680 121.013 120.570 -0.394 0.000 2.619 185 I HA 0.278 4.447 4.170 -0.002 0.000 0.292 185 I C -1.154 174.701 176.117 -0.437 0.000 1.100 185 I CA -0.807 60.223 61.300 -0.449 0.000 1.043 185 I CB 3.279 40.969 38.000 -0.516 0.000 1.239 185 I HN -0.426 nan 8.210 nan 0.000 0.420 186 V N 5.746 125.373 119.914 -0.477 0.000 2.569 186 V HA 0.381 4.500 4.120 -0.002 0.000 0.301 186 V C -0.844 174.991 176.094 -0.433 0.000 1.044 186 V CA -0.569 61.504 62.300 -0.378 0.000 0.874 186 V CB 1.777 33.451 31.823 -0.247 0.000 1.002 186 V HN 0.373 nan 8.190 nan 0.000 0.424 187 F N 3.585 123.453 119.950 -0.137 0.000 2.413 187 F HA 0.697 5.223 4.527 -0.002 0.000 0.359 187 F C 0.728 176.455 175.800 -0.121 0.000 1.122 187 F CA -0.158 57.758 58.000 -0.140 0.000 1.160 187 F CB 1.099 39.995 39.000 -0.173 0.000 1.146 187 F HN 0.559 nan 8.300 nan 0.000 0.514 188 A N 2.601 125.437 122.820 0.026 0.000 2.355 188 A HA 0.943 5.262 4.320 -0.002 0.000 0.317 188 A C 0.003 177.580 177.584 -0.012 0.000 1.094 188 A CA 0.048 52.080 52.037 -0.008 0.000 0.764 188 A CB 1.292 20.260 19.000 -0.053 0.000 1.230 188 A HN 0.963 nan 8.150 nan 0.000 0.448 189 G N -0.163 108.633 108.800 -0.007 0.000 2.393 189 G HA2 0.741 4.699 3.960 -0.002 0.000 0.264 189 G HA3 0.741 4.699 3.960 -0.002 0.000 0.264 189 G C -0.324 174.567 174.900 -0.014 0.000 1.221 189 G CA 0.400 45.485 45.100 -0.025 0.000 0.912 189 G HN 1.991 nan 8.290 nan 0.000 0.483 190 G N -2.107 106.676 108.800 -0.027 0.000 2.559 190 G HA2 0.820 4.779 3.960 -0.002 0.000 0.291 190 G HA3 0.820 4.779 3.960 -0.002 0.000 0.291 190 G C -0.717 174.180 174.900 -0.005 0.000 1.424 190 G CA 0.467 45.560 45.100 -0.011 0.000 0.786 190 G HN 1.824 nan 8.290 nan 0.000 0.485 191 G N -1.076 107.743 108.800 0.032 0.000 2.696 191 G HA2 0.649 4.608 3.960 -0.002 0.000 0.295 191 G HA3 0.649 4.608 3.960 -0.002 0.000 0.295 191 G C -1.879 173.078 174.900 0.096 0.000 1.398 191 G CA -0.417 44.736 45.100 0.089 0.000 0.920 191 G HN 0.639 nan 8.290 nan 0.000 0.492 192 E N -0.156 120.141 120.200 0.162 0.000 2.321 192 E HA 0.344 4.692 4.350 -0.002 0.000 0.281 192 E C -0.232 176.510 176.600 0.237 0.000 0.910 192 E CA -0.701 55.785 56.400 0.145 0.000 0.770 192 E CB 1.592 31.348 29.700 0.092 0.000 1.225 192 E HN 0.697 nan 8.360 nan 0.000 0.417 193 E N 3.129 123.430 120.200 0.168 0.000 2.345 193 E HA 0.424 4.773 4.350 -0.002 0.000 0.259 193 E C -0.815 175.901 176.600 0.194 0.000 1.117 193 E CA -0.849 55.661 56.400 0.183 0.000 0.913 193 E CB 1.187 30.922 29.700 0.058 0.000 1.057 193 E HN 0.264 nan 8.360 nan 0.000 0.432 194 L N 2.194 123.534 121.223 0.195 0.000 2.325 194 L HA 0.457 4.796 4.340 -0.002 0.000 0.281 194 L C -1.319 175.717 176.870 0.277 0.000 1.004 194 L CA -0.344 54.625 54.840 0.216 0.000 0.823 194 L CB 0.885 42.971 42.059 0.045 0.000 1.236 194 L HN 0.915 nan 8.230 nan 0.000 0.415 195 C N 2.390 121.924 119.300 0.389 0.000 3.241 195 C HA 0.397 4.855 4.460 -0.002 0.000 0.348 195 C C 1.018 176.232 174.990 0.375 0.000 1.180 195 C CA -1.049 58.171 59.018 0.337 0.000 1.273 195 C CB 0.509 28.271 27.740 0.037 0.000 1.620 195 C HN 1.059 nan 8.230 nan 0.000 0.510 196 W N 0.908 122.471 121.300 0.437 0.000 2.374 196 W HA 0.100 4.761 4.660 0.001 0.000 0.288 196 W C 0.239 176.805 176.519 0.078 0.000 1.218 196 W CA 1.199 58.668 57.345 0.207 0.000 1.245 196 W CB -1.028 28.562 29.460 0.216 0.000 1.126 196 W HN 0.833 nan 8.180 nan 0.000 0.545 200 C N 1.079 120.353 119.300 -0.043 0.000 2.432 200 C HA 0.089 4.548 4.460 -0.002 0.000 0.282 200 C C 1.940 176.903 174.990 -0.044 0.000 1.388 200 C CA 1.522 60.527 59.018 -0.022 0.000 1.777 200 C CB -1.472 26.332 27.740 0.106 0.000 1.882 200 C HN 0.613 nan 8.230 nan 0.000 0.520 201 E N 0.380 120.530 120.200 -0.085 0.000 2.107 201 E HA -0.059 4.289 4.350 -0.002 0.000 0.191 201 E C 1.696 178.108 176.600 -0.314 0.000 0.982 201 E CA 1.305 57.573 56.400 -0.219 0.000 0.809 201 E CB -0.278 29.224 29.700 -0.329 0.000 0.756 201 E HN 0.785 nan 8.360 nan 0.000 0.459 202 F N 1.104 120.975 119.950 -0.131 0.000 2.234 202 F HA -0.114 4.411 4.527 -0.003 0.000 0.296 202 F C 2.242 177.935 175.800 -0.178 0.000 1.089 202 F CA 0.894 58.795 58.000 -0.165 0.000 1.343 202 F CB -0.008 38.886 39.000 -0.176 0.000 1.040 202 F HN -0.039 nan 8.300 nan 0.000 0.498 203 D N 0.670 121.061 120.400 -0.016 0.000 2.144 203 D HA -0.050 4.589 4.640 -0.002 0.000 0.200 203 D C 1.345 177.613 176.300 -0.052 0.000 0.978 203 D CA 0.796 54.755 54.000 -0.069 0.000 0.833 203 D CB -0.302 40.437 40.800 -0.103 0.000 0.961 203 D HN 0.129 nan 8.370 nan 0.000 0.470 207 A N 0.088 122.940 122.820 0.053 0.000 2.178 207 A HA 0.632 4.951 4.320 -0.002 0.000 0.211 207 A C 0.937 178.417 177.584 -0.174 0.000 1.157 207 A CA 0.412 52.505 52.037 0.094 0.000 0.780 207 A CB -0.009 19.191 19.000 0.334 0.000 0.828 207 A HN 0.359 nan 8.150 nan 0.000 0.476 208 L N -0.138 120.938 121.223 -0.245 0.000 2.334 208 L HA 0.348 4.686 4.340 -0.002 0.000 0.275 208 L C 0.681 177.474 176.870 -0.129 0.000 1.036 208 L CA -0.607 54.025 54.840 -0.348 0.000 0.807 208 L CB 1.628 43.492 42.059 -0.325 0.000 1.231 208 L HN 0.141 nan 8.230 nan 0.000 0.438 209 S N 0.239 115.901 115.700 -0.064 0.000 2.537 209 S HA 0.104 4.572 4.470 -0.002 0.000 0.286 209 S C 0.802 175.410 174.600 0.014 0.000 1.299 209 S CA 0.225 58.453 58.200 0.047 0.000 1.067 209 S CB 0.356 63.628 63.200 0.120 0.000 0.864 209 S HN 0.835 nan 8.310 nan 0.000 0.494 210 T N 1.474 116.032 114.554 0.007 0.000 3.009 210 T HA 0.325 4.673 4.350 -0.002 0.000 0.267 210 T C 0.889 175.533 174.700 -0.092 0.000 0.942 210 T CA -0.434 61.621 62.100 -0.076 0.000 0.883 210 T CB -0.090 68.714 68.868 -0.106 0.000 1.192 210 T HN 0.592 nan 8.240 nan 0.000 0.524 211 K N 0.234 120.575 120.400 -0.099 0.000 2.404 211 K HA 0.237 4.555 4.320 -0.002 0.000 0.194 211 K C -0.252 176.083 176.600 -0.442 0.000 1.023 211 K CA 0.341 56.452 56.287 -0.294 0.000 1.094 211 K CB 0.138 32.385 32.500 -0.422 0.000 0.841 211 K HN 0.451 nan 8.250 nan 0.000 0.523 212 Y N -0.013 120.295 120.300 0.013 0.000 2.716 212 Y HA 0.198 4.748 4.550 0.001 0.000 0.260 212 Y C 0.842 176.782 175.900 0.065 0.000 1.141 212 Y CA -0.662 57.461 58.100 0.038 0.000 1.168 212 Y CB 0.087 38.571 38.460 0.041 0.000 1.189 212 Y HN -0.002 nan 8.280 nan 0.000 0.549 213 N N 0.598 119.392 118.700 0.156 0.000 2.223 213 N HA -0.153 4.585 4.740 -0.002 0.000 0.185 213 N C 0.799 176.478 175.510 0.283 0.000 1.016 213 N CA 1.456 54.635 53.050 0.216 0.000 0.863 213 N CB 0.011 38.611 38.487 0.188 0.000 0.983 213 N HN 0.434 nan 8.380 nan 0.000 0.429 214 D N -0.518 119.992 120.400 0.182 0.000 2.347 214 D HA -0.015 4.624 4.640 -0.002 0.000 0.215 214 D C 0.432 176.806 176.300 0.122 0.000 0.976 214 D CA 0.759 54.835 54.000 0.126 0.000 0.884 214 D CB 0.038 40.880 40.800 0.071 0.000 0.915 214 D HN 0.320 nan 8.370 nan 0.000 0.526 215 T N -2.597 112.056 114.554 0.165 0.000 3.428 215 T HA 0.306 4.655 4.350 -0.002 0.000 0.301 215 T C -2.404 172.392 174.700 0.159 0.000 1.323 215 T CA -1.571 60.617 62.100 0.145 0.000 1.647 215 T CB 1.804 70.760 68.868 0.147 0.000 0.871 215 T HN -0.289 nan 8.240 nan 0.000 0.627 216 P HA -0.076 nan 4.420 nan 0.000 0.216 216 P C 1.778 179.139 177.300 0.103 0.000 1.150 216 P CA 1.353 64.549 63.100 0.159 0.000 0.843 216 P CB -0.069 31.745 31.700 0.189 0.000 0.787 217 A N -0.520 122.347 122.820 0.079 0.000 2.178 217 A HA -0.154 4.164 4.320 -0.002 0.000 0.218 217 A C 1.814 179.397 177.584 -0.002 0.000 1.157 217 A CA 1.349 53.410 52.037 0.039 0.000 0.689 217 A CB -0.849 18.170 19.000 0.032 0.000 0.787 217 A HN 0.239 nan 8.150 nan 0.000 0.465 218 K N -0.924 119.466 120.400 -0.016 0.000 2.358 218 K HA 0.351 4.669 4.320 -0.002 0.000 0.200 218 K C 1.791 178.198 176.600 -0.322 0.000 1.030 218 K CA 0.484 56.698 56.287 -0.121 0.000 1.097 218 K CB 0.283 32.739 32.500 -0.074 0.000 0.862 218 K HN 0.340 nan 8.250 nan 0.000 0.534 219 A N 1.371 124.081 122.820 -0.184 0.000 1.930 219 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 219 A C 1.390 178.868 177.584 -0.177 0.000 1.175 219 A CA 1.085 53.000 52.037 -0.203 0.000 0.627 219 A CB -0.021 19.028 19.000 0.081 0.000 0.815 219 A HN 0.155 nan 8.150 nan 0.000 0.443 220 S N 0.483 116.130 115.700 -0.089 0.000 2.430 220 S HA 0.470 4.939 4.470 -0.002 0.000 0.289 220 S C 0.158 174.697 174.600 -0.101 0.000 1.143 220 S CA -0.711 57.460 58.200 -0.047 0.000 1.067 220 S CB -0.046 63.158 63.200 0.007 0.000 0.964 220 S HN 0.502 nan 8.310 nan 0.000 0.485 221 R N 2.722 123.158 120.500 -0.106 0.000 2.627 221 R HA 0.197 4.535 4.340 -0.002 0.000 0.251 221 R C -0.810 175.439 176.300 -0.086 0.000 1.524 221 R CA -0.633 55.402 56.100 -0.108 0.000 1.606 221 R CB -0.900 29.306 30.300 -0.156 0.000 1.396 221 R HN 0.434 nan 8.270 nan 0.000 0.724 222 T N 2.357 116.823 114.554 -0.147 0.000 2.849 222 T HA -0.091 4.257 4.350 -0.002 0.000 0.289 222 T C -0.044 174.538 174.700 -0.196 0.000 1.010 222 T CA 0.959 62.886 62.100 -0.290 0.000 1.161 222 T CB -0.142 68.424 68.868 -0.503 0.000 0.989 222 T HN 0.517 nan 8.240 nan 0.000 0.523 223 Y N -1.111 119.194 120.300 0.009 0.000 4.907 223 Y HA -0.205 4.344 4.550 -0.002 0.000 0.246 223 Y C 0.664 176.575 175.900 0.018 0.000 0.968 223 Y CA 0.359 58.468 58.100 0.016 0.000 1.961 223 Y CB -2.441 36.026 38.460 0.012 0.000 1.487 223 Y HN 0.777 nan 8.280 nan 0.000 0.575 224 D N 0.448 120.928 120.400 0.133 0.000 2.302 224 D HA 0.260 4.898 4.640 -0.002 0.000 0.248 224 D C 1.139 177.496 176.300 0.094 0.000 1.094 224 D CA -0.019 54.034 54.000 0.089 0.000 0.897 224 D CB 0.835 41.658 40.800 0.038 0.000 1.200 224 D HN 0.268 nan 8.370 nan 0.000 0.429 225 Q N 1.262 121.113 119.800 0.085 0.000 2.234 225 Q HA -0.114 4.225 4.340 -0.002 0.000 0.206 225 Q C 0.083 176.140 176.000 0.095 0.000 0.980 225 Q CA 0.986 56.839 55.803 0.084 0.000 0.869 225 Q CB 0.205 28.984 28.738 0.068 0.000 0.912 225 Q HN 0.543 nan 8.270 nan 0.000 0.436 226 D N 0.412 120.878 120.400 0.110 0.000 2.427 226 D HA 0.030 4.669 4.640 -0.002 0.000 0.224 226 D C -0.118 176.308 176.300 0.209 0.000 1.157 226 D CA -0.010 54.085 54.000 0.159 0.000 0.828 226 D CB 0.031 40.949 40.800 0.198 0.000 0.974 226 D HN 0.287 nan 8.370 nan 0.000 0.498 227 R N 1.257 121.840 120.500 0.138 0.000 2.694 227 R HA 0.197 4.536 4.340 -0.002 0.000 0.268 227 R C -0.055 176.347 176.300 0.170 0.000 1.061 227 R CA 0.086 56.262 56.100 0.127 0.000 1.133 227 R CB 0.433 30.782 30.300 0.082 0.000 1.020 227 R HN -0.179 nan 8.270 nan 0.000 0.475 228 D N 0.135 120.648 120.400 0.188 0.000 2.822 228 D HA 0.225 4.864 4.640 -0.002 0.000 0.327 228 D C -0.018 176.358 176.300 0.127 0.000 1.577 228 D CA 0.034 54.129 54.000 0.159 0.000 0.785 228 D CB 0.420 41.321 40.800 0.168 0.000 1.199 228 D HN 0.914 nan 8.370 nan 0.000 0.443 229 G N 0.315 109.195 108.800 0.133 0.000 2.362 229 G HA2 0.276 4.235 3.960 -0.002 0.000 0.656 229 G HA3 0.276 4.235 3.960 -0.002 0.000 0.656 229 G C -0.697 174.298 174.900 0.158 0.000 1.376 229 G CA -0.702 44.471 45.100 0.121 0.000 0.971 229 G HN 0.311 nan 8.290 nan 0.000 0.636 230 F N -0.457 119.561 119.950 0.112 0.000 2.368 230 F HA 0.833 5.359 4.527 -0.001 0.000 0.315 230 F C 0.170 176.028 175.800 0.096 0.000 1.145 230 F CA -1.451 56.605 58.000 0.095 0.000 1.095 230 F CB 1.336 40.418 39.000 0.136 0.000 1.286 230 F HN 0.394 nan 8.300 nan 0.000 0.530 231 V N 4.020 124.167 119.914 0.388 0.000 2.347 231 V HA 0.267 4.386 4.120 -0.002 0.000 0.280 231 V C 0.181 176.542 176.094 0.445 0.000 1.021 231 V CA -0.846 61.623 62.300 0.281 0.000 0.847 231 V CB 1.102 33.057 31.823 0.220 0.000 0.990 231 V HN 0.839 nan 8.190 nan 0.000 0.444 232 I N 4.646 125.443 120.570 0.378 0.000 2.692 232 I HA 0.523 4.691 4.170 -0.002 0.000 0.284 232 I C 0.510 176.840 176.117 0.355 0.000 1.159 232 I CA 0.469 62.014 61.300 0.408 0.000 1.423 232 I CB 0.900 39.082 38.000 0.304 0.000 1.380 232 I HN 0.793 nan 8.210 nan 0.000 0.580 233 A N 4.981 127.948 122.820 0.246 0.000 2.532 233 A HA 0.890 5.209 4.320 -0.002 0.000 0.290 233 A C -0.527 177.126 177.584 0.114 0.000 1.143 233 A CA -0.153 51.983 52.037 0.166 0.000 0.728 233 A CB 1.385 20.479 19.000 0.157 0.000 1.317 233 A HN 0.806 nan 8.150 nan 0.000 0.414 234 G N -1.814 107.009 108.800 0.040 0.000 3.042 234 G HA2 0.913 4.872 3.960 -0.002 0.000 0.278 234 G HA3 0.913 4.872 3.960 -0.002 0.000 0.278 234 G C 0.004 174.883 174.900 -0.035 0.000 1.371 234 G CA -0.308 44.812 45.100 0.033 0.000 1.009 234 G HN 2.286 nan 8.290 nan 0.000 0.523 235 G N -2.392 106.354 108.800 -0.090 0.000 2.325 235 G HA2 0.584 4.543 3.960 -0.002 0.000 0.285 235 G HA3 0.584 4.543 3.960 -0.002 0.000 0.285 235 G C -0.416 174.542 174.900 0.096 0.000 1.303 235 G CA 0.151 45.152 45.100 -0.164 0.000 0.970 235 G HN 1.950 nan 8.290 nan 0.000 0.490 236 G N -1.625 107.278 108.800 0.173 0.000 2.704 236 G HA2 1.028 4.986 3.960 -0.002 0.000 0.293 236 G HA3 1.028 4.986 3.960 -0.002 0.000 0.293 236 G C -0.199 174.805 174.900 0.174 0.000 1.421 236 G CA 0.513 45.705 45.100 0.153 0.000 0.870 236 G HN 2.036 nan 8.290 nan 0.000 0.492 240 V N 3.444 123.340 119.914 -0.030 0.000 2.348 240 V HA 0.532 4.651 4.120 -0.002 0.000 0.270 240 V C 0.217 176.216 176.094 -0.157 0.000 1.037 240 V CA -0.412 61.812 62.300 -0.125 0.000 0.872 240 V CB 1.235 33.017 31.823 -0.069 0.000 1.002 240 V HN 0.783 nan 8.190 nan 0.000 0.464 241 V N 5.019 124.796 119.914 -0.229 0.000 2.407 241 V HA 0.526 4.644 4.120 -0.002 0.000 0.278 241 V C -0.011 175.940 176.094 -0.238 0.000 1.037 241 V CA -0.383 61.802 62.300 -0.192 0.000 0.900 241 V CB 1.491 33.205 31.823 -0.182 0.000 0.983 241 V HN 0.973 nan 8.190 nan 0.000 0.459 242 E N 2.521 122.611 120.200 -0.184 0.000 2.314 242 E HA 0.320 4.668 4.350 -0.002 0.000 0.272 242 E C -0.820 175.690 176.600 -0.149 0.000 0.884 242 E CA -0.713 55.571 56.400 -0.195 0.000 0.753 242 E CB 1.862 31.476 29.700 -0.144 0.000 1.213 242 E HN 0.714 nan 8.360 nan 0.000 0.432 243 E N 3.646 123.753 120.200 -0.155 0.000 2.413 243 E HA -0.049 4.299 4.350 -0.002 0.000 0.263 243 E C 0.740 177.303 176.600 -0.062 0.000 1.015 243 E CA -0.071 56.270 56.400 -0.098 0.000 0.916 243 E CB 1.070 30.717 29.700 -0.087 0.000 0.947 243 E HN 0.629 nan 8.360 nan 0.000 0.440 244 L N 5.232 126.406 121.223 -0.082 0.000 1.971 244 L HA -0.241 4.098 4.340 -0.002 0.000 0.215 244 L C 2.264 179.081 176.870 -0.087 0.000 1.072 244 L CA 2.705 57.468 54.840 -0.127 0.000 0.758 244 L CB -0.815 41.161 42.059 -0.138 0.000 0.889 244 L HN 0.731 nan 8.230 nan 0.000 0.433 245 E N -1.315 118.866 120.200 -0.031 0.000 2.118 245 E HA -0.307 4.042 4.350 -0.002 0.000 0.195 245 E C 2.320 178.920 176.600 -0.000 0.000 0.992 245 E CA 1.769 58.161 56.400 -0.013 0.000 0.804 245 E CB -0.581 29.122 29.700 0.005 0.000 0.741 245 E HN 0.699 nan 8.360 nan 0.000 0.458 246 H N -0.303 118.724 119.070 -0.071 0.000 2.353 246 H HA -0.027 4.527 4.556 -0.002 0.000 0.300 246 H C 1.742 177.024 175.328 -0.076 0.000 1.090 246 H CA 1.839 57.847 56.048 -0.067 0.000 1.327 246 H CB -0.126 29.593 29.762 -0.072 0.000 1.383 246 H HN 0.309 nan 8.280 nan 0.000 0.508 247 A N 1.154 124.007 122.820 0.054 0.000 1.873 247 A HA -0.081 4.238 4.320 -0.002 0.000 0.215 247 A C 2.882 180.421 177.584 -0.076 0.000 1.186 247 A CA 1.131 53.157 52.037 -0.018 0.000 0.616 247 A CB -0.886 18.067 19.000 -0.078 0.000 0.823 247 A HN 0.394 nan 8.150 nan 0.000 0.442 248 L N -0.620 120.546 121.223 -0.094 0.000 2.012 248 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 248 L C 3.087 179.918 176.870 -0.065 0.000 1.073 248 L CA 1.193 55.987 54.840 -0.076 0.000 0.748 248 L CB -0.578 41.444 42.059 -0.061 0.000 0.891 248 L HN 0.440 nan 8.230 nan 0.000 0.431 249 A N 0.823 123.592 122.820 -0.085 0.000 1.978 249 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 249 A C 2.247 179.766 177.584 -0.109 0.000 1.170 249 A CA 1.803 53.782 52.037 -0.097 0.000 0.636 249 A CB -0.534 18.388 19.000 -0.129 0.000 0.810 249 A HN 0.596 nan 8.150 nan 0.000 0.448 250 R N -1.481 118.942 120.500 -0.129 0.000 2.334 250 R HA 0.353 4.691 4.340 -0.002 0.000 0.216 250 R C 0.955 177.221 176.300 -0.056 0.000 0.905 250 R CA 0.670 56.708 56.100 -0.104 0.000 1.064 250 R CB -0.519 29.704 30.300 -0.129 0.000 1.046 250 R HN 0.764 nan 8.270 nan 0.000 0.508 251 G N 0.825 109.596 108.800 -0.047 0.000 2.198 251 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.257 251 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.257 251 G C 0.274 175.165 174.900 -0.014 0.000 1.042 251 G CA 0.084 45.169 45.100 -0.025 0.000 0.791 251 G HN 0.699 nan 8.290 nan 0.000 0.502 252 A N -0.390 122.416 122.820 -0.023 0.000 2.406 252 A HA 0.567 4.886 4.320 -0.002 0.000 0.243 252 A C 0.403 177.984 177.584 -0.005 0.000 1.082 252 A CA 0.486 52.520 52.037 -0.005 0.000 0.786 252 A CB 0.270 19.260 19.000 -0.016 0.000 1.029 252 A HN 1.446 nan 8.150 nan 0.000 0.495 253 H N 0.748 119.765 119.070 -0.089 0.000 2.668 253 H HA 0.520 5.075 4.556 -0.002 0.000 0.303 253 H C -0.684 174.530 175.328 -0.189 0.000 1.074 253 H CA -0.328 55.624 56.048 -0.160 0.000 1.406 253 H CB 0.192 29.815 29.762 -0.231 0.000 1.442 253 H HN 0.427 nan 8.280 nan 0.000 0.482 254 I N 7.292 127.457 120.570 -0.676 0.000 2.307 254 I HA 0.020 4.188 4.170 -0.002 0.000 0.289 254 I C 0.077 175.850 176.117 -0.573 0.000 1.021 254 I CA -0.414 60.610 61.300 -0.459 0.000 1.224 254 I CB 0.792 38.628 38.000 -0.274 0.000 1.376 254 I HN 0.782 nan 8.210 nan 0.000 0.470 255 Y N 5.168 125.302 120.300 -0.277 0.000 2.184 255 Y HA 0.131 4.680 4.550 -0.002 0.000 0.290 255 Y C 1.309 177.169 175.900 -0.067 0.000 1.129 255 Y CA 1.052 59.075 58.100 -0.128 0.000 1.144 255 Y CB 0.132 38.588 38.460 -0.006 0.000 0.995 255 Y HN 0.677 nan 8.280 nan 0.000 0.513 256 A N -0.828 122.062 122.820 0.117 0.000 2.544 256 A HA 0.400 4.718 4.320 -0.002 0.000 0.291 256 A C -1.500 176.115 177.584 0.052 0.000 1.055 256 A CA -0.848 51.240 52.037 0.085 0.000 0.651 256 A CB 0.726 19.779 19.000 0.088 0.000 1.296 256 A HN 0.075 nan 8.150 nan 0.000 0.431 257 E N 0.468 120.710 120.200 0.068 0.000 2.204 257 E HA 0.591 4.940 4.350 -0.002 0.000 0.276 257 E C -1.054 175.567 176.600 0.036 0.000 0.974 257 E CA -0.600 55.827 56.400 0.045 0.000 0.815 257 E CB 0.840 30.599 29.700 0.098 0.000 1.119 257 E HN 0.487 nan 8.360 nan 0.000 0.393 258 I N 5.770 126.347 120.570 0.012 0.000 2.308 258 I HA 0.026 4.194 4.170 -0.002 0.000 0.293 258 I C 1.066 177.205 176.117 0.036 0.000 1.078 258 I CA -0.270 61.039 61.300 0.015 0.000 1.292 258 I CB 0.780 38.771 38.000 -0.015 0.000 1.423 258 I HN 0.486 nan 8.210 nan 0.000 0.493 259 V N 2.652 122.597 119.914 0.052 0.000 3.621 259 V HA 0.519 4.638 4.120 -0.002 0.000 0.285 259 V C 0.691 176.827 176.094 0.070 0.000 1.346 259 V CA 0.179 62.514 62.300 0.058 0.000 1.104 259 V CB -0.093 31.765 31.823 0.058 0.000 0.913 259 V HN 0.722 nan 8.190 nan 0.000 0.432 260 G N -0.607 108.245 108.800 0.088 0.000 2.742 260 G HA2 0.552 4.511 3.960 -0.002 0.000 0.296 260 G HA3 0.552 4.511 3.960 -0.002 0.000 0.296 260 G C -2.347 172.667 174.900 0.191 0.000 1.436 260 G CA -0.609 44.559 45.100 0.113 0.000 0.928 260 G HN 0.405 nan 8.290 nan 0.000 0.520 261 Y N 0.659 120.978 120.300 0.032 0.000 2.358 261 Y HA 0.659 5.207 4.550 -0.003 0.000 0.324 261 Y C -0.286 175.644 175.900 0.051 0.000 1.123 261 Y CA -0.876 57.248 58.100 0.040 0.000 1.067 261 Y CB 1.690 40.178 38.460 0.047 0.000 1.230 261 Y HN 0.946 nan 8.280 nan 0.000 0.429 262 G N 2.914 111.592 108.800 -0.204 0.000 2.495 262 G HA2 0.815 4.774 3.960 -0.002 0.000 0.318 262 G HA3 0.815 4.774 3.960 -0.002 0.000 0.318 262 G C -1.807 172.881 174.900 -0.352 0.000 1.257 262 G CA -0.609 44.314 45.100 -0.296 0.000 0.962 262 G HN 1.206 nan 8.290 nan 0.000 0.483 263 A N 1.183 123.824 122.820 -0.299 0.000 2.429 263 A HA 0.890 5.209 4.320 -0.002 0.000 0.289 263 A C -0.061 177.505 177.584 -0.031 0.000 1.043 263 A CA 0.023 52.027 52.037 -0.055 0.000 0.722 263 A CB 1.386 20.383 19.000 -0.005 0.000 1.243 263 A HN 1.685 nan 8.150 nan 0.000 0.415 264 T N -1.509 113.062 114.554 0.029 0.000 2.654 264 T HA 0.873 5.221 4.350 -0.002 0.000 0.289 264 T C -0.310 174.394 174.700 0.007 0.000 1.062 264 T CA -0.344 61.749 62.100 -0.011 0.000 1.041 264 T CB 1.584 70.425 68.868 -0.045 0.000 1.417 264 T HN 1.565 nan 8.240 nan 0.000 0.510 265 S N -1.141 114.546 115.700 -0.022 0.000 2.546 265 S HA 0.459 4.928 4.470 -0.002 0.000 0.274 265 S C -0.168 174.406 174.600 -0.043 0.000 1.121 265 S CA -0.577 57.611 58.200 -0.019 0.000 0.887 265 S CB 1.660 64.853 63.200 -0.012 0.000 1.094 265 S HN 0.690 nan 8.310 nan 0.000 0.474 266 D N 2.444 122.816 120.400 -0.047 0.000 2.097 266 D HA 0.189 4.828 4.640 -0.002 0.000 0.197 266 D C 1.351 177.628 176.300 -0.038 0.000 0.984 266 D CA 1.863 55.828 54.000 -0.058 0.000 0.826 266 D CB -0.845 39.922 40.800 -0.056 0.000 0.973 266 D HN 1.049 nan 8.370 nan 0.000 0.460 277 G N 1.656 110.366 108.800 -0.150 0.000 2.418 277 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.217 277 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.217 277 G C 1.548 176.302 174.900 -0.243 0.000 1.158 277 G CA 1.747 46.749 45.100 -0.163 0.000 0.771 277 G HN 0.341 nan 8.290 nan 0.000 0.545 278 A N 0.094 122.670 122.820 -0.405 0.000 1.902 278 A HA 0.079 4.398 4.320 -0.002 0.000 0.217 278 A C 2.617 180.036 177.584 -0.275 0.000 1.181 278 A CA 1.821 53.468 52.037 -0.651 0.000 0.623 278 A CB -0.640 17.729 19.000 -1.051 0.000 0.818 278 A HN 0.255 nan 8.150 nan 0.000 0.443 279 V N 0.068 119.867 119.914 -0.192 0.000 2.255 279 V HA -0.294 3.824 4.120 -0.002 0.000 0.247 279 V C 2.637 178.672 176.094 -0.098 0.000 1.051 279 V CA 2.350 64.580 62.300 -0.116 0.000 1.018 279 V CB -0.820 30.940 31.823 -0.105 0.000 0.641 279 V HN 0.537 nan 8.190 nan 0.000 0.445 280 R N -1.176 119.263 120.500 -0.101 0.000 2.120 280 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 280 R C 1.570 177.831 176.300 -0.065 0.000 1.123 280 R CA 1.016 57.067 56.100 -0.080 0.000 0.975 280 R CB -0.556 29.698 30.300 -0.077 0.000 0.866 280 R HN 0.549 nan 8.270 nan 0.000 0.446 288 G N 0.263 109.070 108.800 0.012 0.000 2.245 288 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.264 288 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.264 288 G C 0.555 175.469 174.900 0.023 0.000 0.985 288 G CA 0.452 45.562 45.100 0.017 0.000 0.625 288 G HN 1.889 nan 8.290 nan 0.000 0.536 289 V N 2.830 122.760 119.914 0.028 0.000 2.421 289 V HA 0.303 4.421 4.120 -0.002 0.000 0.271 289 V C 1.190 177.303 176.094 0.031 0.000 1.031 289 V CA 0.752 63.073 62.300 0.035 0.000 1.032 289 V CB 1.155 33.005 31.823 0.045 0.000 1.009 289 V HN 0.533 nan 8.190 nan 0.000 0.477 290 D N 2.475 122.892 120.400 0.027 0.000 2.336 290 D HA 0.025 4.663 4.640 -0.002 0.000 0.228 290 D C 0.629 176.944 176.300 0.024 0.000 1.120 290 D CA -0.005 54.008 54.000 0.022 0.000 0.839 290 D CB 0.017 40.826 40.800 0.016 0.000 0.932 290 D HN 0.601 nan 8.370 nan 0.000 0.509 291 T N -2.974 111.600 114.554 0.032 0.000 2.916 291 T HA 0.620 4.969 4.350 -0.002 0.000 0.292 291 T C -2.803 171.927 174.700 0.049 0.000 1.055 291 T CA -1.730 60.391 62.100 0.034 0.000 1.009 291 T CB 2.168 71.053 68.868 0.030 0.000 1.118 291 T HN -0.176 nan 8.240 nan 0.000 0.497 292 P HA 0.347 nan 4.420 nan 0.000 0.274 292 P C -0.522 176.818 177.300 0.066 0.000 1.237 292 P CA -0.679 62.461 63.100 0.067 0.000 0.793 292 P CB 0.491 32.222 31.700 0.052 0.000 0.977 293 I N 2.842 123.463 120.570 0.085 0.000 2.363 293 I HA 0.021 4.189 4.170 -0.002 0.000 0.292 293 I C 1.290 177.404 176.117 -0.005 0.000 1.075 293 I CA 0.281 61.611 61.300 0.051 0.000 1.333 293 I CB -0.125 37.924 38.000 0.081 0.000 1.415 293 I HN 0.302 nan 8.210 nan 0.000 0.502 294 D N 5.072 125.487 120.400 0.025 0.000 2.162 294 D HA -0.086 4.553 4.640 -0.002 0.000 0.203 294 D C 0.307 176.652 176.300 0.075 0.000 0.967 294 D CA 1.500 55.522 54.000 0.036 0.000 0.840 294 D CB 0.431 41.263 40.800 0.053 0.000 0.972 294 D HN 0.563 nan 8.370 nan 0.000 0.482 298 V N 1.742 121.575 119.914 -0.134 0.000 3.185 298 V HA 0.221 4.339 4.120 -0.002 0.000 0.305 298 V C 1.812 177.820 176.094 -0.144 0.000 1.090 298 V CA 0.317 62.563 62.300 -0.090 0.000 1.107 298 V CB 0.970 32.824 31.823 0.052 0.000 1.061 298 V HN 0.827 nan 8.190 nan 0.000 0.480 299 H N 2.527 121.427 119.070 -0.283 0.000 2.363 299 H HA 0.155 4.710 4.556 -0.002 0.000 0.301 299 H C 1.500 176.666 175.328 -0.271 0.000 1.074 299 H CA 0.903 56.737 56.048 -0.356 0.000 1.354 299 H CB -0.860 28.620 29.762 -0.471 0.000 1.397 299 H HN 1.209 nan 8.280 nan 0.000 0.516 300 G N 0.929 109.558 108.800 -0.285 0.000 2.741 300 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.341 300 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.341 300 G C 1.006 175.615 174.900 -0.485 0.000 0.174 300 G CA 1.011 45.875 45.100 -0.393 0.000 1.200 300 G HN 0.763 nan 8.290 nan 0.000 0.461 301 T N -1.022 113.244 114.554 -0.479 0.000 3.100 301 T HA 0.347 4.696 4.350 -0.002 0.000 0.253 301 T C 1.356 176.013 174.700 -0.071 0.000 1.118 301 T CA 0.948 62.831 62.100 -0.362 0.000 1.058 301 T CB 0.287 68.919 68.868 -0.393 0.000 0.953 301 T HN 1.650 nan 8.240 nan 0.000 0.515 302 S N 0.614 116.270 115.700 -0.074 0.000 3.362 302 S HA -0.130 4.338 4.470 -0.002 0.000 0.278 302 S C 0.258 174.920 174.600 0.103 0.000 1.288 302 S CA 0.577 58.780 58.200 0.004 0.000 0.850 302 S CB -2.194 61.014 63.200 0.013 0.000 1.062 302 S HN 1.224 nan 8.310 nan 0.000 0.671 303 T N -0.731 113.903 114.554 0.134 0.000 2.907 303 T HA 0.652 5.000 4.350 -0.002 0.000 0.284 303 T C -1.411 173.378 174.700 0.148 0.000 1.004 303 T CA -1.462 60.746 62.100 0.180 0.000 1.063 303 T CB 1.498 70.514 68.868 0.247 0.000 0.992 303 T HN -0.041 nan 8.240 nan 0.000 0.483 304 P HA -0.094 nan 4.420 nan 0.000 0.214 304 P C 1.665 179.040 177.300 0.124 0.000 1.163 304 P CA 0.591 63.766 63.100 0.124 0.000 0.883 304 P CB -0.046 31.719 31.700 0.109 0.000 0.788 305 V N -0.291 119.699 119.914 0.128 0.000 2.346 305 V HA -0.076 4.043 4.120 -0.002 0.000 0.244 305 V C 2.635 178.805 176.094 0.128 0.000 1.037 305 V CA 2.327 64.697 62.300 0.117 0.000 1.029 305 V CB -1.954 29.936 31.823 0.112 0.000 0.663 305 V HN 0.150 nan 8.190 nan 0.000 0.454 306 G N 0.204 109.093 108.800 0.148 0.000 2.476 306 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.218 306 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.218 306 G C 1.188 176.200 174.900 0.187 0.000 1.164 306 G CA 1.408 46.603 45.100 0.158 0.000 0.768 306 G HN 0.507 nan 8.290 nan 0.000 0.560 307 D N -0.048 120.465 120.400 0.189 0.000 2.117 307 D HA -0.083 4.555 4.640 -0.002 0.000 0.197 307 D C 2.718 179.174 176.300 0.260 0.000 0.987 307 D CA 0.744 54.911 54.000 0.278 0.000 0.829 307 D CB -0.550 40.428 40.800 0.298 0.000 0.961 307 D HN 0.204 nan 8.370 nan 0.000 0.460 308 V N 1.086 121.101 119.914 0.168 0.000 2.515 308 V HA -0.187 3.932 4.120 -0.002 0.000 0.250 308 V C 2.300 178.445 176.094 0.085 0.000 1.058 308 V CA 1.280 63.641 62.300 0.102 0.000 1.064 308 V CB -0.260 31.609 31.823 0.077 0.000 0.675 308 V HN 0.144 nan 8.190 nan 0.000 0.461 309 K N 0.110 120.567 120.400 0.096 0.000 2.057 309 K HA -0.212 4.106 4.320 -0.002 0.000 0.207 309 K C 2.109 178.752 176.600 0.072 0.000 1.049 309 K CA 1.711 58.036 56.287 0.062 0.000 0.931 309 K CB -0.330 32.200 32.500 0.051 0.000 0.714 309 K HN 0.631 nan 8.250 nan 0.000 0.440 310 E N 0.916 121.212 120.200 0.160 0.000 2.072 310 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 310 E C 2.161 178.855 176.600 0.158 0.000 0.985 310 E CA 0.599 57.139 56.400 0.232 0.000 0.801 310 E CB 0.006 29.947 29.700 0.402 0.000 0.750 310 E HN 0.155 nan 8.360 nan 0.000 0.452 311 L N 0.235 121.516 121.223 0.097 0.000 2.042 311 L HA -0.127 4.211 4.340 -0.002 0.000 0.210 311 L C 2.636 179.509 176.870 0.005 0.000 1.076 311 L CA 1.267 56.095 54.840 -0.020 0.000 0.749 311 L CB -0.696 41.289 42.059 -0.124 0.000 0.893 311 L HN 0.321 nan 8.230 nan 0.000 0.432 312 G N -0.462 108.348 108.800 0.016 0.000 2.440 312 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.218 312 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.218 312 G C 1.753 176.657 174.900 0.006 0.000 1.154 312 G CA 0.877 45.980 45.100 0.006 0.000 0.767 312 G HN 0.483 nan 8.290 nan 0.000 0.552 313 A N 0.643 123.468 122.820 0.008 0.000 1.898 313 A HA 0.090 4.409 4.320 -0.002 0.000 0.216 313 A C 2.408 180.017 177.584 0.042 0.000 1.181 313 A CA 1.224 53.257 52.037 -0.007 0.000 0.620 313 A CB -0.336 18.631 19.000 -0.055 0.000 0.819 313 A HN 0.376 nan 8.150 nan 0.000 0.442 314 I N -1.001 119.632 120.570 0.105 0.000 2.226 314 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 314 I C 2.708 178.927 176.117 0.170 0.000 1.100 314 I CA 1.698 63.114 61.300 0.193 0.000 1.374 314 I CB -0.288 37.815 38.000 0.172 0.000 1.057 314 I HN 0.368 nan 8.210 nan 0.000 0.413 315 R N 0.900 121.449 120.500 0.080 0.000 2.096 315 R HA -0.241 4.098 4.340 -0.002 0.000 0.235 315 R C 2.212 178.531 176.300 0.031 0.000 1.127 315 R CA 1.709 57.843 56.100 0.057 0.000 0.968 315 R CB -0.067 30.244 30.300 0.019 0.000 0.861 315 R HN 0.216 nan 8.270 nan 0.000 0.440 316 E N -0.195 120.005 120.200 0.001 0.000 2.106 316 E HA -0.111 4.237 4.350 -0.002 0.000 0.192 316 E C 1.675 178.224 176.600 -0.084 0.000 0.984 316 E CA 1.472 57.850 56.400 -0.036 0.000 0.806 316 E CB 0.022 29.694 29.700 -0.047 0.000 0.750 316 E HN 0.198 nan 8.360 nan 0.000 0.458 317 V N -0.543 119.292 119.914 -0.133 0.000 2.407 317 V HA -0.068 4.050 4.120 -0.002 0.000 0.245 317 V C 1.350 177.159 176.094 -0.475 0.000 1.041 317 V CA 1.557 63.638 62.300 -0.364 0.000 1.040 317 V CB -0.370 31.118 31.823 -0.560 0.000 0.671 317 V HN 0.238 nan 8.190 nan 0.000 0.455 318 F N -0.467 119.479 119.950 -0.008 0.000 2.706 318 F HA 0.586 5.111 4.527 -0.002 0.000 0.313 318 F C 1.632 177.426 175.800 -0.011 0.000 1.096 318 F CA 0.353 58.348 58.000 -0.008 0.000 1.219 318 F CB -0.060 38.934 39.000 -0.009 0.000 1.051 318 F HN 0.236 nan 8.300 nan 0.000 0.568 319 G N 1.451 110.335 108.800 0.139 0.000 2.574 319 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.286 319 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.286 319 G C 0.972 175.924 174.900 0.086 0.000 1.212 319 G CA 0.615 45.764 45.100 0.082 0.000 0.979 319 G HN 0.261 nan 8.290 nan 0.000 0.557 320 N N 1.547 120.281 118.700 0.056 0.000 2.373 320 N HA 0.020 4.759 4.740 -0.002 0.000 0.181 320 N C 0.752 176.279 175.510 0.028 0.000 1.082 320 N CA 0.438 53.506 53.050 0.030 0.000 0.885 320 N CB -0.055 38.441 38.487 0.015 0.000 0.977 320 N HN 0.449 nan 8.380 nan 0.000 0.462 321 N N 0.947 119.684 118.700 0.061 0.000 3.245 321 N HA 0.019 4.758 4.740 -0.002 0.000 0.296 321 N C -0.198 175.330 175.510 0.030 0.000 1.254 321 N CA -0.013 53.067 53.050 0.051 0.000 1.190 321 N CB 0.335 38.866 38.487 0.074 0.000 1.460 321 N HN 0.149 nan 8.380 nan 0.000 0.538 322 T N -2.119 112.383 114.554 -0.087 0.000 2.902 322 T HA 0.537 4.886 4.350 -0.002 0.000 0.280 322 T C -2.232 172.244 174.700 -0.374 0.000 0.992 322 T CA -1.869 60.021 62.100 -0.351 0.000 1.015 322 T CB 1.476 70.184 68.868 -0.267 0.000 1.044 322 T HN -0.056 nan 8.240 nan 0.000 0.520 323 P HA 0.401 nan 4.420 nan 0.000 0.275 323 P C -0.544 176.637 177.300 -0.199 0.000 1.270 323 P CA -0.612 62.290 63.100 -0.330 0.000 0.791 323 P CB -0.082 31.387 31.700 -0.385 0.000 1.089 324 A N 0.494 123.274 122.820 -0.066 0.000 2.462 324 A HA 0.367 4.686 4.320 -0.002 0.000 0.243 324 A C 0.023 177.610 177.584 0.005 0.000 1.076 324 A CA 0.283 52.338 52.037 0.030 0.000 0.773 324 A CB -0.830 18.251 19.000 0.135 0.000 1.010 324 A HN 0.416 nan 8.150 nan 0.000 0.493 325 I N 1.600 122.184 120.570 0.024 0.000 2.545 325 I HA 0.526 4.694 4.170 -0.002 0.000 0.292 325 I C 0.067 176.259 176.117 0.124 0.000 1.040 325 I CA -0.133 61.156 61.300 -0.018 0.000 1.068 325 I CB 2.461 40.451 38.000 -0.017 0.000 1.251 325 I HN 0.830 nan 8.210 nan 0.000 0.424 326 S N 2.761 118.545 115.700 0.139 0.000 2.565 326 S HA 0.515 4.984 4.470 -0.002 0.000 0.269 326 S C -1.039 173.609 174.600 0.080 0.000 1.153 326 S CA -0.765 57.533 58.200 0.162 0.000 0.835 326 S CB 1.917 65.243 63.200 0.209 0.000 1.122 326 S HN 0.495 nan 8.310 nan 0.000 0.462 327 S N 1.139 116.838 115.700 -0.002 0.000 2.498 327 S HA 0.459 4.928 4.470 -0.002 0.000 0.324 327 S C 1.112 175.677 174.600 -0.058 0.000 1.071 327 S CA -0.016 58.129 58.200 -0.093 0.000 1.113 327 S CB 0.299 63.341 63.200 -0.263 0.000 0.976 327 S HN 1.009 nan 8.310 nan 0.000 0.462 328 T N 2.690 117.236 114.554 -0.014 0.000 3.085 328 T HA 0.077 4.425 4.350 -0.002 0.000 0.263 328 T C 1.382 176.048 174.700 -0.056 0.000 1.127 328 T CA 0.454 62.526 62.100 -0.046 0.000 1.103 328 T CB -0.193 68.652 68.868 -0.038 0.000 0.921 328 T HN 0.625 nan 8.240 nan 0.000 0.510 329 K N 1.396 121.757 120.400 -0.065 0.000 2.209 329 K HA 0.218 4.537 4.320 -0.002 0.000 0.204 329 K C 1.582 178.145 176.600 -0.062 0.000 1.048 329 K CA 0.535 56.781 56.287 -0.069 0.000 0.940 329 K CB -0.359 32.045 32.500 -0.160 0.000 0.729 329 K HN 0.540 nan 8.250 nan 0.000 0.451 333 G N 1.409 110.261 108.800 0.086 0.000 2.728 333 G HA2 0.073 4.031 3.960 -0.002 0.000 0.294 333 G HA3 0.073 4.031 3.960 -0.002 0.000 0.294 333 G C -0.938 174.065 174.900 0.171 0.000 1.342 333 G CA -0.146 45.047 45.100 0.155 0.000 0.866 333 G HN 1.031 nan 8.290 nan 0.000 0.534 334 H N 0.776 119.890 119.070 0.073 0.000 2.623 334 H HA 0.607 5.161 4.556 -0.003 0.000 0.299 334 H C 1.512 176.828 175.328 -0.019 0.000 1.052 334 H CA 0.001 56.002 56.048 -0.078 0.000 1.231 334 H CB 0.730 30.253 29.762 -0.398 0.000 1.389 334 H HN 0.862 nan 8.280 nan 0.000 0.469 335 S N 4.832 120.705 115.700 0.288 0.000 2.710 335 S HA 0.119 4.588 4.470 -0.002 0.000 0.224 335 S C 1.396 176.026 174.600 0.051 0.000 0.948 335 S CA -0.098 58.187 58.200 0.143 0.000 0.949 335 S CB -0.558 62.737 63.200 0.159 0.000 0.778 335 S HN 0.725 nan 8.310 nan 0.000 0.498 336 L N 0.115 121.342 121.223 0.007 0.000 4.990 336 L HA -0.380 3.959 4.340 -0.002 0.000 0.053 336 L C 2.386 179.285 176.870 0.049 0.000 3.174 336 L CA 1.610 56.404 54.840 -0.077 0.000 1.483 336 L CB -1.971 39.997 42.059 -0.151 0.000 2.968 336 L HN 0.448 nan 8.230 nan 0.000 0.908 337 G N -1.181 107.639 108.800 0.033 0.000 2.475 337 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.220 337 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.220 337 G C 1.216 176.091 174.900 -0.042 0.000 1.125 337 G CA 1.383 46.500 45.100 0.028 0.000 0.755 337 G HN 0.865 nan 8.290 nan 0.000 0.565 338 A N 0.129 122.876 122.820 -0.120 0.000 2.275 338 A HA 0.684 5.003 4.320 -0.002 0.000 0.212 338 A C 2.497 179.814 177.584 -0.445 0.000 1.201 338 A CA 1.237 53.062 52.037 -0.354 0.000 0.843 338 A CB -0.164 18.509 19.000 -0.545 0.000 0.873 338 A HN 0.555 nan 8.150 nan 0.000 0.492 339 A N 0.170 122.893 122.820 -0.163 0.000 1.883 339 A HA 0.077 4.396 4.320 -0.002 0.000 0.217 339 A C 2.329 179.844 177.584 -0.114 0.000 1.186 339 A CA 1.940 53.933 52.037 -0.074 0.000 0.624 339 A CB -1.278 17.743 19.000 0.034 0.000 0.822 339 A HN 0.678 nan 8.150 nan 0.000 0.444 340 G N -0.947 107.787 108.800 -0.111 0.000 2.446 340 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.217 340 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.217 340 G C 1.652 176.465 174.900 -0.144 0.000 1.168 340 G CA 1.322 46.351 45.100 -0.119 0.000 0.771 340 G HN 0.596 nan 8.290 nan 0.000 0.551 341 V N 0.032 119.847 119.914 -0.165 0.000 2.453 341 V HA -0.083 4.036 4.120 -0.002 0.000 0.247 341 V C 2.399 178.372 176.094 -0.201 0.000 1.048 341 V CA 2.236 64.439 62.300 -0.163 0.000 1.049 341 V CB -0.655 31.087 31.823 -0.134 0.000 0.672 341 V HN 0.611 nan 8.190 nan 0.000 0.457 342 H N -0.035 118.838 119.070 -0.329 0.000 2.319 342 H HA -0.182 4.373 4.556 -0.003 0.000 0.299 342 H C 2.352 177.024 175.328 -1.093 0.000 1.092 342 H CA 1.960 57.605 56.048 -0.672 0.000 1.302 342 H CB 0.145 29.604 29.762 -0.505 0.000 1.373 342 H HN 0.522 nan 8.280 nan 0.000 0.497 343 E N 0.420 120.359 120.200 -0.435 0.000 2.150 343 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 343 E C 2.376 178.886 176.600 -0.150 0.000 0.985 343 E CA 0.563 56.826 56.400 -0.229 0.000 0.814 343 E CB 0.039 29.717 29.700 -0.035 0.000 0.752 343 E HN 0.449 nan 8.360 nan 0.000 0.466 344 A N 1.145 123.862 122.820 -0.172 0.000 1.898 344 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 344 A C 2.168 179.678 177.584 -0.123 0.000 1.181 344 A CA 0.989 52.959 52.037 -0.112 0.000 0.620 344 A CB -0.494 18.437 19.000 -0.115 0.000 0.819 344 A HN 0.132 nan 8.150 nan 0.000 0.442 345 I N -1.247 119.189 120.570 -0.222 0.000 2.179 345 I HA -0.243 3.925 4.170 -0.002 0.000 0.242 345 I C 2.198 178.286 176.117 -0.050 0.000 1.088 345 I CA 1.279 62.461 61.300 -0.197 0.000 1.357 345 I CB -0.416 37.435 38.000 -0.249 0.000 1.051 345 I HN 0.300 nan 8.210 nan 0.000 0.409 346 F N 0.848 120.795 119.950 -0.006 0.000 2.134 346 F HA -0.182 4.343 4.527 -0.002 0.000 0.299 346 F C 2.815 178.596 175.800 -0.033 0.000 1.097 346 F CA 1.039 59.034 58.000 -0.007 0.000 1.264 346 F CB -1.534 37.465 39.000 -0.001 0.000 1.001 346 F HN -0.026 nan 8.300 nan 0.000 0.479 347 S N 0.397 116.195 115.700 0.163 0.000 2.383 347 S HA -0.103 4.366 4.470 -0.002 0.000 0.227 347 S C 2.204 176.831 174.600 0.045 0.000 1.026 347 S CA 0.903 59.167 58.200 0.107 0.000 0.981 347 S CB -0.556 62.732 63.200 0.146 0.000 0.818 347 S HN 0.290 nan 8.310 nan 0.000 0.472 348 L N 0.941 122.187 121.223 0.038 0.000 2.093 348 L HA 0.004 4.343 4.340 -0.002 0.000 0.208 348 L C 1.049 177.988 176.870 0.116 0.000 1.085 348 L CA 0.559 55.427 54.840 0.048 0.000 0.755 348 L CB -0.577 41.454 42.059 -0.047 0.000 0.904 348 L HN 0.216 nan 8.230 nan 0.000 0.435 352 E N 0.947 121.198 120.200 0.086 0.000 2.110 352 E HA -0.180 4.168 4.350 -0.002 0.000 0.193 352 E C 1.769 178.263 176.600 -0.176 0.000 0.988 352 E CA 2.027 58.422 56.400 -0.009 0.000 0.804 352 E CB -0.045 29.692 29.700 0.063 0.000 0.745 352 E HN 0.782 nan 8.360 nan 0.000 0.458 353 H N -1.558 117.633 119.070 0.202 0.000 2.586 353 H HA 0.272 4.826 4.556 -0.002 0.000 0.273 353 H C 0.615 176.101 175.328 0.264 0.000 0.997 353 H CA 0.501 56.695 56.048 0.243 0.000 1.177 353 H CB 0.679 30.630 29.762 0.314 0.000 1.471 353 H HN 0.268 nan 8.280 nan 0.000 0.538 354 G N 2.113 111.054 108.800 0.235 0.000 2.359 354 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.298 354 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.298 354 G C -0.267 174.770 174.900 0.227 0.000 1.030 354 G CA 0.760 45.951 45.100 0.152 0.000 1.149 354 G HN 0.488 nan 8.290 nan 0.000 0.512 355 F N -1.881 118.058 119.950 -0.018 0.000 2.686 355 F HA 0.820 5.346 4.527 -0.003 0.000 0.311 355 F C -0.860 174.853 175.800 -0.145 0.000 1.128 355 F CA -2.712 55.253 58.000 -0.058 0.000 0.946 355 F CB 1.104 40.080 39.000 -0.040 0.000 1.336 355 F HN 0.052 nan 8.300 nan 0.000 0.457 356 I N 2.739 123.176 120.570 -0.223 0.000 2.362 356 I HA 0.633 4.801 4.170 -0.002 0.000 0.289 356 I C 0.164 176.193 176.117 -0.147 0.000 0.994 356 I CA -1.066 59.976 61.300 -0.430 0.000 1.158 356 I CB 1.604 39.457 38.000 -0.245 0.000 1.315 356 I HN 0.973 nan 8.210 nan 0.000 0.451 357 A N 9.021 131.691 122.820 -0.250 0.000 2.407 357 A HA 0.512 4.830 4.320 -0.002 0.000 0.248 357 A C -2.351 175.240 177.584 0.012 0.000 1.082 357 A CA -1.021 51.031 52.037 0.025 0.000 0.785 357 A CB -0.341 18.646 19.000 -0.021 0.000 1.020 357 A HN 0.428 nan 8.150 nan 0.000 0.489 358 P HA 0.159 nan 4.420 nan 0.000 0.277 358 P C -0.392 176.918 177.300 0.017 0.000 1.240 358 P CA -0.263 62.853 63.100 0.026 0.000 0.798 358 P CB 1.205 32.915 31.700 0.016 0.000 0.979 359 S N 2.451 118.170 115.700 0.031 0.000 2.409 359 S HA 0.396 4.865 4.470 -0.002 0.000 0.308 359 S C 0.564 175.166 174.600 0.004 0.000 1.080 359 S CA -0.816 57.394 58.200 0.018 0.000 1.081 359 S CB -1.339 61.892 63.200 0.053 0.000 1.009 359 S HN 0.341 nan 8.310 nan 0.000 0.502 360 I N 2.080 122.638 120.570 -0.020 0.000 3.110 360 I HA 0.522 4.691 4.170 -0.002 0.000 0.314 360 I C 0.380 176.479 176.117 -0.030 0.000 1.020 360 I CA -0.654 60.633 61.300 -0.022 0.000 1.169 360 I CB 0.365 38.346 38.000 -0.032 0.000 1.437 360 I HN 0.522 nan 8.210 nan 0.000 0.595 361 N N 0.937 119.619 118.700 -0.029 0.000 2.782 361 N HA -0.170 4.569 4.740 -0.002 0.000 0.251 361 N C -0.584 174.910 175.510 -0.026 0.000 1.101 361 N CA 0.980 54.005 53.050 -0.043 0.000 0.764 361 N CB -1.531 36.907 38.487 -0.083 0.000 1.122 361 N HN 0.615 nan 8.380 nan 0.000 0.561 362 I N 0.930 121.501 120.570 0.001 0.000 2.269 362 I HA 0.098 4.267 4.170 -0.002 0.000 0.293 362 I C 0.837 176.970 176.117 0.026 0.000 1.106 362 I CA -0.318 60.998 61.300 0.026 0.000 1.248 362 I CB 0.642 38.674 38.000 0.052 0.000 1.444 362 I HN -0.125 nan 8.210 nan 0.000 0.497 363 D N 3.723 124.138 120.400 0.026 0.000 2.240 363 D HA 0.052 4.691 4.640 -0.002 0.000 0.206 363 D C 0.274 176.596 176.300 0.036 0.000 0.963 363 D CA 1.110 55.127 54.000 0.029 0.000 0.863 363 D CB 0.367 41.187 40.800 0.033 0.000 0.973 363 D HN 0.446 nan 8.370 nan 0.000 0.501 364 N N 0.880 119.605 118.700 0.043 0.000 2.558 364 N HA 0.142 4.880 4.740 -0.002 0.000 0.285 364 N C -1.093 174.448 175.510 0.051 0.000 1.112 364 N CA -0.484 52.593 53.050 0.044 0.000 0.857 364 N CB 2.539 41.053 38.487 0.046 0.000 1.376 364 N HN -0.017 nan 8.380 nan 0.000 0.526 365 L N 1.827 123.078 121.223 0.046 0.000 2.453 365 L HA 0.113 4.451 4.340 -0.002 0.000 0.272 365 L C 0.756 177.653 176.870 0.045 0.000 1.182 365 L CA 0.375 55.246 54.840 0.052 0.000 0.858 365 L CB 0.309 42.388 42.059 0.034 0.000 1.120 365 L HN 0.453 nan 8.230 nan 0.000 0.474 366 D N 3.371 123.805 120.400 0.056 0.000 2.455 366 D HA -0.057 4.582 4.640 -0.002 0.000 0.241 366 D C 0.752 177.058 176.300 0.009 0.000 1.138 366 D CA 0.197 54.224 54.000 0.044 0.000 0.877 366 D CB 0.908 41.748 40.800 0.067 0.000 1.187 366 D HN 0.706 nan 8.370 nan 0.000 0.451 367 E N 1.751 121.959 120.200 0.013 0.000 2.171 367 E HA -0.223 4.126 4.350 -0.002 0.000 0.197 367 E C 1.519 178.111 176.600 -0.014 0.000 0.997 367 E CA 0.825 57.227 56.400 0.002 0.000 0.810 367 E CB 0.189 29.895 29.700 0.010 0.000 0.738 367 E HN 0.492 nan 8.360 nan 0.000 0.467 368 Q N -0.629 119.158 119.800 -0.021 0.000 2.436 368 Q HA -0.020 4.318 4.340 -0.002 0.000 0.209 368 Q C 1.575 177.522 176.000 -0.087 0.000 0.965 368 Q CA 0.890 56.669 55.803 -0.040 0.000 0.910 368 Q CB 0.265 28.985 28.738 -0.028 0.000 0.980 368 Q HN 0.244 nan 8.270 nan 0.000 0.491 369 A N 0.149 122.900 122.820 -0.116 0.000 2.267 369 A HA 0.029 4.348 4.320 -0.002 0.000 0.213 369 A C 0.943 178.472 177.584 -0.091 0.000 1.192 369 A CA -0.221 51.714 52.037 -0.170 0.000 0.851 369 A CB 0.134 18.967 19.000 -0.278 0.000 0.881 369 A HN 0.168 nan 8.150 nan 0.000 0.494 370 Q N 0.709 120.478 119.800 -0.052 0.000 2.283 370 Q HA 0.391 4.730 4.340 -0.002 0.000 0.301 370 Q C 0.630 176.614 176.000 -0.026 0.000 1.063 370 Q CA 1.539 57.325 55.803 -0.028 0.000 0.952 370 Q CB -0.312 28.417 28.738 -0.015 0.000 1.166 370 Q HN 1.367 nan 8.270 nan 0.000 0.381 374 I N 1.975 122.551 120.570 0.009 0.000 2.452 374 I HA 0.282 4.450 4.170 -0.002 0.000 0.287 374 I C 0.554 176.703 176.117 0.054 0.000 1.079 374 I CA -0.387 60.941 61.300 0.047 0.000 1.387 374 I CB 0.318 38.354 38.000 0.060 0.000 1.404 374 I HN 0.237 nan 8.210 nan 0.000 0.522 375 I N 6.936 127.551 120.570 0.074 0.000 2.342 375 I HA 0.146 4.315 4.170 -0.002 0.000 0.291 375 I C 1.251 177.403 176.117 0.059 0.000 1.010 375 I CA -0.027 61.312 61.300 0.065 0.000 1.308 375 I CB 1.134 39.180 38.000 0.077 0.000 1.400 375 I HN 0.616 nan 8.210 nan 0.000 0.488 376 T N 1.462 116.041 114.554 0.043 0.000 3.040 376 T HA 0.380 4.729 4.350 -0.002 0.000 0.266 376 T C 0.332 175.046 174.700 0.024 0.000 1.005 376 T CA -0.257 61.864 62.100 0.034 0.000 0.906 376 T CB 0.251 69.139 68.868 0.032 0.000 1.082 376 T HN 0.566 nan 8.240 nan 0.000 0.531 377 E N 1.229 121.445 120.200 0.025 0.000 2.314 377 E HA 0.394 4.742 4.350 -0.002 0.000 0.272 377 E C -1.088 175.530 176.600 0.029 0.000 0.884 377 E CA -0.924 55.488 56.400 0.019 0.000 0.753 377 E CB 1.839 31.548 29.700 0.015 0.000 1.213 377 E HN 0.036 nan 8.360 nan 0.000 0.432 378 T N 2.214 116.785 114.554 0.029 0.000 2.905 378 T HA 0.083 4.431 4.350 -0.002 0.000 0.299 378 T C -0.208 174.528 174.700 0.060 0.000 1.024 378 T CA 0.504 62.640 62.100 0.060 0.000 1.151 378 T CB 0.155 69.042 68.868 0.030 0.000 0.987 378 T HN 0.298 nan 8.240 nan 0.000 0.535 379 T N 4.994 119.600 114.554 0.087 0.000 2.841 379 T HA 0.282 4.630 4.350 -0.002 0.000 0.285 379 T C -0.357 174.399 174.700 0.093 0.000 0.991 379 T CA -1.002 61.136 62.100 0.064 0.000 0.966 379 T CB 1.454 70.345 68.868 0.038 0.000 0.962 379 T HN 0.377 nan 8.240 nan 0.000 0.438 380 Q N 2.718 122.564 119.800 0.076 0.000 2.286 380 Q HA 0.513 4.852 4.340 -0.002 0.000 0.257 380 Q C -0.064 175.973 176.000 0.062 0.000 0.941 380 Q CA -0.057 55.801 55.803 0.092 0.000 0.912 380 Q CB 1.405 30.181 28.738 0.062 0.000 1.192 380 Q HN 0.597 nan 8.270 nan 0.000 0.410 381 R N 0.995 121.532 120.500 0.061 0.000 2.644 381 R HA 0.112 4.450 4.340 -0.002 0.000 0.257 381 R C -1.322 174.992 176.300 0.023 0.000 1.082 381 R CA -0.380 55.738 56.100 0.030 0.000 0.927 381 R CB 1.471 31.778 30.300 0.012 0.000 1.258 381 R HN 0.695 nan 8.270 nan 0.000 0.459 382 E N 5.001 125.213 120.200 0.020 0.000 2.166 382 E HA 0.149 4.497 4.350 -0.002 0.000 0.279 382 E C -0.936 175.669 176.600 0.009 0.000 1.095 382 E CA -0.118 56.292 56.400 0.017 0.000 0.888 382 E CB 0.549 30.258 29.700 0.015 0.000 1.041 382 E HN 0.348 nan 8.360 nan 0.000 0.414 383 L N 4.404 125.628 121.223 0.003 0.000 2.307 383 L HA 0.278 4.617 4.340 -0.002 0.000 0.284 383 L C 0.836 177.717 176.870 0.017 0.000 1.023 383 L CA -0.459 54.384 54.840 0.006 0.000 0.810 383 L CB 1.807 43.853 42.059 -0.022 0.000 1.231 383 L HN 0.609 nan 8.230 nan 0.000 0.423 384 T N -0.616 113.953 114.554 0.026 0.000 3.056 384 T HA 0.083 4.432 4.350 -0.002 0.000 0.241 384 T C 0.430 175.153 174.700 0.038 0.000 1.006 384 T CA 0.457 62.573 62.100 0.026 0.000 1.115 384 T CB 0.527 69.406 68.868 0.018 0.000 0.939 384 T HN 0.558 nan 8.240 nan 0.000 0.462 385 T N 2.822 117.404 114.554 0.047 0.000 2.841 385 T HA 0.690 5.038 4.350 -0.002 0.000 0.285 385 T C -0.508 174.234 174.700 0.070 0.000 0.991 385 T CA -0.720 61.414 62.100 0.056 0.000 0.966 385 T CB 2.024 70.924 68.868 0.052 0.000 0.962 385 T HN 0.203 nan 8.240 nan 0.000 0.438 389 N N 1.950 120.509 118.700 -0.235 0.000 2.443 389 N HA 0.633 5.372 4.740 -0.002 0.000 0.295 389 N C -1.254 173.910 175.510 -0.578 0.000 1.076 389 N CA -0.447 52.302 53.050 -0.501 0.000 0.919 389 N CB 1.848 39.853 38.487 -0.803 0.000 1.176 389 N HN 0.465 nan 8.380 nan 0.000 0.487 390 S N 1.679 116.978 115.700 -0.667 0.000 2.721 390 S HA 0.431 4.900 4.470 -0.002 0.000 0.264 390 S C -1.250 173.065 174.600 -0.476 0.000 1.161 390 S CA -0.582 57.358 58.200 -0.434 0.000 1.113 390 S CB 0.015 63.082 63.200 -0.222 0.000 1.079 390 S HN 0.283 nan 8.310 nan 0.000 0.479 391 F N 2.027 121.526 119.950 -0.752 0.000 2.359 391 F HA 0.553 5.079 4.527 -0.003 0.000 0.370 391 F C 0.991 176.368 175.800 -0.705 0.000 1.077 391 F CA -1.233 56.365 58.000 -0.670 0.000 1.136 391 F CB 0.601 39.247 39.000 -0.589 0.000 1.387 391 F HN 0.580 nan 8.300 nan 0.000 0.468 392 G N 1.014 109.731 108.800 -0.139 0.000 2.528 392 G HA2 0.422 4.380 3.960 -0.002 0.000 0.289 392 G HA3 0.422 4.380 3.960 -0.002 0.000 0.289 392 G C -0.534 174.352 174.900 -0.023 0.000 1.192 392 G CA -0.539 44.525 45.100 -0.060 0.000 0.921 392 G HN 0.232 nan 8.290 nan 0.000 0.512 393 F N 0.044 120.099 119.950 0.175 0.000 2.602 393 F HA 0.337 4.863 4.527 -0.002 0.000 0.367 393 F C 1.623 177.493 175.800 0.118 0.000 1.126 393 F CA 1.724 59.824 58.000 0.166 0.000 1.321 393 F CB 0.847 39.977 39.000 0.217 0.000 1.094 393 F HN 0.815 nan 8.300 nan 0.000 0.594 394 G N 0.728 109.684 108.800 0.260 0.000 2.176 394 G HA2 0.062 4.020 3.960 -0.002 0.000 0.232 394 G HA3 0.062 4.020 3.960 -0.002 0.000 0.232 394 G C 0.878 175.838 174.900 0.099 0.000 0.986 394 G CA 0.008 45.203 45.100 0.159 0.000 0.643 394 G HN 1.854 nan 8.290 nan 0.000 0.522 395 G N -1.158 107.690 108.800 0.081 0.000 2.160 395 G HA2 0.053 4.012 3.960 -0.002 0.000 0.251 395 G HA3 0.053 4.012 3.960 -0.002 0.000 0.251 395 G C 0.428 175.345 174.900 0.030 0.000 1.008 395 G CA 1.428 46.544 45.100 0.028 0.000 0.724 395 G HN 1.969 nan 8.290 nan 0.000 0.514 396 T N 0.575 115.173 114.554 0.074 0.000 2.771 396 T HA 0.566 4.915 4.350 -0.002 0.000 0.291 396 T C 0.009 174.800 174.700 0.152 0.000 0.954 396 T CA -0.477 61.698 62.100 0.126 0.000 1.045 396 T CB 0.340 69.315 68.868 0.178 0.000 0.917 396 T HN 0.293 nan 8.240 nan 0.000 0.484 397 N N 2.722 121.527 118.700 0.175 0.000 2.269 397 N HA 0.735 5.474 4.740 -0.002 0.000 0.304 397 N C -1.246 174.382 175.510 0.197 0.000 1.072 397 N CA -0.600 52.583 53.050 0.221 0.000 0.802 397 N CB 2.095 40.641 38.487 0.098 0.000 1.348 397 N HN 0.768 nan 8.380 nan 0.000 0.484 398 A N 0.559 123.431 122.820 0.087 0.000 2.486 398 A HA 0.773 5.092 4.320 -0.002 0.000 0.300 398 A C -0.929 176.673 177.584 0.029 0.000 1.048 398 A CA -0.489 51.522 52.037 -0.043 0.000 0.696 398 A CB 1.391 20.106 19.000 -0.475 0.000 1.278 398 A HN 0.446 nan 8.150 nan 0.000 0.405 399 T N 2.132 116.746 114.554 0.099 0.000 2.971 399 T HA 0.590 4.938 4.350 -0.002 0.000 0.304 399 T C -0.930 173.855 174.700 0.142 0.000 1.038 399 T CA -0.238 61.911 62.100 0.082 0.000 1.007 399 T CB 0.901 69.840 68.868 0.117 0.000 1.055 399 T HN 0.512 nan 8.240 nan 0.000 0.451 400 L N 2.893 124.164 121.223 0.080 0.000 2.346 400 L HA 0.851 5.190 4.340 -0.002 0.000 0.274 400 L C -0.447 176.461 176.870 0.064 0.000 1.007 400 L CA -0.934 53.961 54.840 0.091 0.000 0.818 400 L CB 1.903 43.978 42.059 0.026 0.000 1.284 400 L HN 0.365 nan 8.230 nan 0.000 0.424 404 K N 2.405 122.839 120.400 0.057 0.000 2.527 404 K HA -0.106 4.212 4.320 -0.002 0.000 0.278 404 K C -0.697 175.950 176.600 0.079 0.000 0.981 404 K CA 0.500 56.821 56.287 0.058 0.000 1.009 404 K CB 0.209 32.723 32.500 0.023 0.000 0.895 404 K HN 0.375 nan 8.250 nan 0.000 0.493 405 Y N 3.295 123.576 120.300 -0.031 0.000 2.350 405 Y HA 0.052 4.600 4.550 -0.002 0.000 0.340 405 Y C 0.351 176.231 175.900 -0.034 0.000 1.006 405 Y CA -0.132 57.948 58.100 -0.034 0.000 1.166 405 Y CB 0.659 39.089 38.460 -0.050 0.000 1.168 405 Y HN 0.540 nan 8.280 nan 0.000 0.502 406 Q N 0.000 119.386 119.800 -0.690 0.000 2.315 406 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 406 Q CA 0.000 55.456 55.803 -0.578 0.000 1.022 406 Q CB 0.000 28.549 28.738 -0.314 0.000 1.108 406 Q HN 0.000 nan 8.270 nan 0.000 0.481