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 2owm_1_C DATA FIRST_RESID 34 DATA SEQUENCE KDPGANVRVV VRVRAFLPRE LERNAECIVE MDPATERTSL LVPQXXXXXX DATA SEQUENCE XXXXXXXXXL EEKSFTFDKS FWSHNTEDEH YATQEHVYDS LGEEFLDHNF DATA SEQUENCE EGYHTCIFAY GQTGSGKSYT MMGTPDQPGL IPRTCEDLFQ RIASAQDETP DATA SEQUENCE NISYNVKVSY FEVYNEHVRD LLAPVVPNKP PYYLKVRESP TEGPYVKDLT DATA SEQUENCE EVPVRGLEEI IRWMRIGDGS RTVASTKMND TSSRSHAVFT IMLKQIHXXX DATA SEQUENCE XXXXTTERSS RIRLVDLAGS ERXXXXXXXX XXXXXXSNIN KSLTTLGRVI DATA SEQUENCE AALADXXXXX XXXXXXXXXX XXXXXXXXXX VVPYRDSVLT WLLKDSLGGN DATA SEQUENCE SKTAMIACIS PTDYDETLST LRYADQAKRI RTRAVVNQV 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.608 176.600 0.013 0.000 0.988 34 K CA 0.000 56.294 56.287 0.012 0.000 0.838 34 K CB 0.000 32.506 32.500 0.010 0.000 1.064 35 D N -1.479 118.930 120.400 0.016 0.000 2.570 35 D HA 0.613 5.255 4.640 0.002 0.000 0.244 35 D C -2.180 174.133 176.300 0.022 0.000 1.178 35 D CA -0.820 53.191 54.000 0.018 0.000 0.881 35 D CB 2.085 42.895 40.800 0.018 0.000 1.453 35 D HN -0.092 nan 8.370 nan 0.000 0.447 36 P HA 0.292 nan 4.420 nan 0.000 0.258 36 P C 0.356 177.678 177.300 0.037 0.000 1.416 36 P CA -0.328 62.790 63.100 0.030 0.000 0.927 36 P CB 0.403 32.118 31.700 0.025 0.000 1.444 37 G N 0.976 109.797 108.800 0.035 0.000 2.361 37 G HA2 0.393 4.355 3.960 0.002 0.000 0.260 37 G HA3 0.393 4.355 3.960 0.002 0.000 0.260 37 G C 0.080 175.005 174.900 0.041 0.000 1.261 37 G CA -0.206 44.918 45.100 0.040 0.000 0.897 37 G HN 0.400 nan 8.290 nan 0.000 0.499 38 A N 3.413 126.261 122.820 0.046 0.000 2.454 38 A HA 0.339 4.661 4.320 0.002 0.000 0.260 38 A C 0.568 178.174 177.584 0.038 0.000 1.106 38 A CA -0.423 51.634 52.037 0.033 0.000 0.780 38 A CB 0.129 19.141 19.000 0.021 0.000 1.044 38 A HN 0.757 nan 8.150 nan 0.000 0.498 39 N N 0.911 119.631 118.700 0.035 0.000 2.497 39 N HA 0.329 5.071 4.740 0.002 0.000 0.271 39 N C -0.322 175.224 175.510 0.060 0.000 1.142 39 N CA -0.262 52.816 53.050 0.047 0.000 0.965 39 N CB 1.135 39.649 38.487 0.044 0.000 1.077 39 N HN 0.415 nan 8.380 nan 0.000 0.462 40 V N 2.699 122.659 119.914 0.077 0.000 2.539 40 V HA -0.098 4.023 4.120 0.002 0.000 0.300 40 V C 1.107 177.249 176.094 0.079 0.000 1.019 40 V CA 0.481 62.838 62.300 0.094 0.000 1.160 40 V CB -0.384 31.505 31.823 0.109 0.000 0.901 40 V HN 0.593 nan 8.190 nan 0.000 0.481 41 R N 4.124 124.681 120.500 0.095 0.000 2.401 41 R HA 0.378 4.720 4.340 0.002 0.000 0.299 41 R C -0.972 175.320 176.300 -0.013 0.000 1.064 41 R CA -0.228 55.911 56.100 0.066 0.000 1.000 41 R CB 0.771 31.142 30.300 0.119 0.000 0.973 41 R HN 0.575 nan 8.270 nan 0.000 0.438 42 V N 5.354 125.271 119.914 0.005 0.000 2.495 42 V HA 0.478 4.600 4.120 0.002 0.000 0.298 42 V C -0.531 175.521 176.094 -0.070 0.000 1.031 42 V CA -0.648 61.633 62.300 -0.032 0.000 0.871 42 V CB 1.800 33.694 31.823 0.118 0.000 0.988 42 V HN 0.522 nan 8.190 nan 0.000 0.432 43 V N 5.897 125.679 119.914 -0.220 0.000 2.932 43 V HA 0.766 4.887 4.120 0.002 0.000 0.307 43 V C -0.893 174.989 176.094 -0.355 0.000 1.147 43 V CA -0.348 61.794 62.300 -0.264 0.000 0.951 43 V CB 2.549 34.264 31.823 -0.181 0.000 1.031 43 V HN 0.885 nan 8.190 nan 0.000 0.426 44 V N 4.231 123.900 119.914 -0.408 0.000 2.815 44 V HA 0.821 4.942 4.120 0.002 0.000 0.314 44 V C -0.680 175.373 176.094 -0.068 0.000 1.064 44 V CA -0.843 61.262 62.300 -0.325 0.000 0.952 44 V CB 1.959 33.461 31.823 -0.536 0.000 1.020 44 V HN 1.042 nan 8.190 nan 0.000 0.439 45 R N 2.635 123.126 120.500 -0.015 0.000 2.518 45 R HA 0.622 4.963 4.340 0.002 0.000 0.296 45 R C -1.838 174.442 176.300 -0.034 0.000 1.080 45 R CA -0.455 55.680 56.100 0.059 0.000 0.922 45 R CB 2.061 32.419 30.300 0.097 0.000 1.184 45 R HN 0.899 nan 8.270 nan 0.000 0.445 46 V N 5.819 125.696 119.914 -0.062 0.000 2.530 46 V HA 0.399 4.521 4.120 0.002 0.000 0.282 46 V C 0.080 176.038 176.094 -0.227 0.000 1.048 46 V CA -0.365 61.848 62.300 -0.145 0.000 0.997 46 V CB 0.997 32.716 31.823 -0.174 0.000 0.987 46 V HN 0.781 nan 8.190 nan 0.000 0.477 47 R N 6.390 126.777 120.500 -0.189 0.000 2.608 47 R HA 0.757 5.098 4.340 0.002 0.000 0.255 47 R C -0.132 176.070 176.300 -0.163 0.000 1.086 47 R CA -0.005 55.973 56.100 -0.203 0.000 1.125 47 R CB 1.268 31.456 30.300 -0.187 0.000 1.193 47 R HN 0.748 nan 8.270 nan 0.000 0.553 48 A N 0.981 123.669 122.820 -0.220 0.000 2.313 48 A HA 0.419 4.741 4.320 0.002 0.000 0.261 48 A C -0.425 177.073 177.584 -0.143 0.000 1.090 48 A CA -0.526 51.325 52.037 -0.311 0.000 0.807 48 A CB -0.108 18.724 19.000 -0.279 0.000 1.055 48 A HN 0.500 nan 8.150 nan 0.000 0.492 49 F N -0.192 119.703 119.950 -0.091 0.000 2.589 49 F HA 0.193 4.721 4.527 0.002 0.000 0.352 49 F C 0.774 176.546 175.800 -0.046 0.000 1.168 49 F CA 0.399 58.401 58.000 0.004 0.000 1.353 49 F CB 0.077 39.085 39.000 0.014 0.000 1.116 49 F HN 0.297 nan 8.300 nan 0.000 0.608 50 L N 4.984 126.334 121.223 0.211 0.000 2.350 50 L HA 0.208 4.549 4.340 0.002 0.000 0.275 50 L C -1.348 175.555 176.870 0.054 0.000 1.099 50 L CA -1.712 53.177 54.840 0.082 0.000 0.808 50 L CB 0.777 42.868 42.059 0.054 0.000 1.149 50 L HN 0.394 nan 8.230 nan 0.000 0.442 51 P HA -0.302 nan 4.420 nan 0.000 0.219 51 P C 1.747 179.039 177.300 -0.014 0.000 1.158 51 P CA 2.314 65.414 63.100 -0.000 0.000 0.895 51 P CB 0.032 31.730 31.700 -0.004 0.000 0.792 52 R N 0.593 121.089 120.500 -0.006 0.000 2.094 52 R HA -0.249 4.092 4.340 0.002 0.000 0.239 52 R C 2.181 178.462 176.300 -0.031 0.000 1.137 52 R CA 2.489 58.582 56.100 -0.013 0.000 0.943 52 R CB -2.214 28.085 30.300 -0.001 0.000 0.850 52 R HN 0.424 nan 8.270 nan 0.000 0.433 53 E N 0.574 120.757 120.200 -0.028 0.000 2.072 53 E HA -0.043 4.309 4.350 0.002 0.000 0.191 53 E C 2.237 178.711 176.600 -0.209 0.000 0.985 53 E CA 0.829 57.176 56.400 -0.088 0.000 0.801 53 E CB -0.150 29.540 29.700 -0.017 0.000 0.750 53 E HN 0.268 nan 8.360 nan 0.000 0.452 54 L N 1.606 122.725 121.223 -0.173 0.000 2.021 54 L HA -0.271 4.070 4.340 0.002 0.000 0.215 54 L C 2.261 179.040 176.870 -0.151 0.000 1.074 54 L CA 1.953 56.675 54.840 -0.196 0.000 0.760 54 L CB -0.650 41.371 42.059 -0.063 0.000 0.889 54 L HN 0.147 nan 8.230 nan 0.000 0.433 55 E N -0.322 119.821 120.200 -0.095 0.000 2.147 55 E HA -0.271 4.080 4.350 0.002 0.000 0.199 55 E C 2.205 178.760 176.600 -0.075 0.000 1.005 55 E CA 1.361 57.721 56.400 -0.067 0.000 0.810 55 E CB -0.132 29.541 29.700 -0.046 0.000 0.736 55 E HN 0.269 nan 8.360 nan 0.000 0.460 56 R N -0.759 119.680 120.500 -0.101 0.000 2.334 56 R HA 0.016 4.357 4.340 0.002 0.000 0.220 56 R C 0.405 176.645 176.300 -0.100 0.000 0.917 56 R CA 0.998 57.046 56.100 -0.086 0.000 1.073 56 R CB -0.748 29.505 30.300 -0.078 0.000 1.056 56 R HN 0.292 nan 8.270 nan 0.000 0.506 57 N N 0.092 118.715 118.700 -0.129 0.000 2.710 57 N HA -0.241 4.500 4.740 0.002 0.000 0.249 57 N C 0.018 175.426 175.510 -0.170 0.000 1.059 57 N CA 0.751 53.721 53.050 -0.134 0.000 0.720 57 N CB -1.960 36.488 38.487 -0.064 0.000 0.983 57 N HN 0.557 nan 8.380 nan 0.000 0.544 58 A N -0.635 122.017 122.820 -0.280 0.000 2.540 58 A HA 0.441 4.763 4.320 0.002 0.000 0.239 58 A C 0.516 177.984 177.584 -0.192 0.000 1.061 58 A CA 0.452 52.349 52.037 -0.233 0.000 0.758 58 A CB 0.260 19.095 19.000 -0.274 0.000 0.991 58 A HN 0.827 nan 8.150 nan 0.000 0.502 59 E N 0.571 120.777 120.200 0.009 0.000 2.390 59 E HA 0.270 4.621 4.350 0.002 0.000 0.261 59 E C -0.803 175.989 176.600 0.320 0.000 1.076 59 E CA -0.271 56.210 56.400 0.134 0.000 0.905 59 E CB 0.768 30.532 29.700 0.106 0.000 0.984 59 E HN 0.712 nan 8.360 nan 0.000 0.427 60 C N 5.600 125.127 119.300 0.379 0.000 2.322 60 C HA 0.466 4.927 4.460 0.002 0.000 0.324 60 C C 0.903 175.993 174.990 0.168 0.000 1.284 60 C CA -0.518 58.681 59.018 0.302 0.000 1.606 60 C CB -1.093 26.803 27.740 0.261 0.000 2.251 60 C HN 0.762 nan 8.230 nan 0.000 0.502 61 I N 4.106 124.748 120.570 0.121 0.000 3.936 61 I HA 0.446 4.617 4.170 0.002 0.000 0.330 61 I C -0.604 175.583 176.117 0.117 0.000 1.509 61 I CA -0.028 61.356 61.300 0.139 0.000 1.126 61 I CB -0.038 38.078 38.000 0.193 0.000 1.115 61 I HN 0.260 nan 8.210 nan 0.000 0.424 62 V N 1.682 121.645 119.914 0.082 0.000 2.604 62 V HA 0.496 4.617 4.120 0.002 0.000 0.305 62 V C -0.548 175.683 176.094 0.228 0.000 1.043 62 V CA -0.366 62.007 62.300 0.121 0.000 0.888 62 V CB 2.148 34.008 31.823 0.062 0.000 0.995 62 V HN 0.365 nan 8.190 nan 0.000 0.429 63 E N 4.505 124.824 120.200 0.198 0.000 2.278 63 E HA 0.567 4.918 4.350 0.002 0.000 0.272 63 E C -1.699 174.956 176.600 0.091 0.000 0.890 63 E CA -0.671 55.795 56.400 0.110 0.000 0.770 63 E CB 1.891 31.611 29.700 0.033 0.000 1.212 63 E HN 0.676 nan 8.360 nan 0.000 0.415 64 M N 3.064 122.677 119.600 0.021 0.000 2.294 64 M HA 0.252 4.734 4.480 0.002 0.000 0.335 64 M C -0.584 175.668 176.300 -0.080 0.000 1.079 64 M CA -0.801 54.548 55.300 0.083 0.000 0.982 64 M CB 1.680 34.457 32.600 0.296 0.000 1.651 64 M HN 0.371 nan 8.290 nan 0.000 0.437 65 D N 5.133 125.501 120.400 -0.054 0.000 2.317 65 D HA 0.153 4.794 4.640 0.002 0.000 0.252 65 D C -1.665 174.568 176.300 -0.111 0.000 1.174 65 D CA -1.597 52.325 54.000 -0.129 0.000 0.866 65 D CB 1.587 42.344 40.800 -0.072 0.000 1.127 65 D HN 0.306 nan 8.370 nan 0.000 0.467 66 P HA -0.209 nan 4.420 nan 0.000 0.215 66 P C 0.919 178.202 177.300 -0.029 0.000 1.163 66 P CA 1.430 64.456 63.100 -0.123 0.000 0.894 66 P CB 0.209 31.774 31.700 -0.224 0.000 0.791 67 A N 0.147 122.933 122.820 -0.056 0.000 1.822 67 A HA -0.027 4.294 4.320 0.002 0.000 0.214 67 A C 1.314 178.889 177.584 -0.014 0.000 1.245 67 A CA 2.132 54.152 52.037 -0.028 0.000 0.608 67 A CB -1.980 16.997 19.000 -0.039 0.000 0.896 67 A HN 0.389 nan 8.150 nan 0.000 0.457 68 T N -1.150 113.391 114.554 -0.023 0.000 2.937 68 T HA 0.213 4.564 4.350 0.002 0.000 0.316 68 T C 0.027 174.726 174.700 -0.002 0.000 1.079 68 T CA 0.459 62.550 62.100 -0.016 0.000 1.131 68 T CB 0.711 69.565 68.868 -0.024 0.000 1.000 68 T HN 0.311 nan 8.240 nan 0.000 0.549 69 E N 0.957 121.159 120.200 0.003 0.000 2.368 69 E HA 0.173 4.524 4.350 0.002 0.000 0.283 69 E C 0.338 176.973 176.600 0.057 0.000 1.476 69 E CA -0.219 56.193 56.400 0.021 0.000 1.786 69 E CB -0.124 29.578 29.700 0.003 0.000 1.518 69 E HN 0.544 nan 8.360 nan 0.000 0.456 70 R N 0.066 120.598 120.500 0.054 0.000 2.474 70 R HA 0.445 4.786 4.340 0.002 0.000 0.295 70 R C -0.861 175.524 176.300 0.141 0.000 0.980 70 R CA -0.325 55.817 56.100 0.071 0.000 0.934 70 R CB 1.223 31.535 30.300 0.019 0.000 1.101 70 R HN 0.051 nan 8.270 nan 0.000 0.469 71 T N 2.080 116.769 114.554 0.224 0.000 2.812 71 T HA 0.331 4.682 4.350 0.002 0.000 0.282 71 T C -1.023 173.848 174.700 0.284 0.000 0.990 71 T CA -0.495 61.766 62.100 0.269 0.000 0.960 71 T CB 1.690 70.769 68.868 0.353 0.000 0.948 71 T HN 0.467 nan 8.240 nan 0.000 0.438 72 S N 2.768 118.593 115.700 0.208 0.000 2.478 72 S HA 0.515 4.986 4.470 0.002 0.000 0.312 72 S C -0.669 174.040 174.600 0.181 0.000 1.094 72 S CA -0.698 57.611 58.200 0.181 0.000 1.081 72 S CB 0.813 64.075 63.200 0.103 0.000 1.007 72 S HN 0.579 nan 8.310 nan 0.000 0.475 73 L N 5.636 126.981 121.223 0.203 0.000 2.255 73 L HA 0.478 4.819 4.340 0.002 0.000 0.289 73 L C -0.744 176.247 176.870 0.201 0.000 1.046 73 L CA -0.452 54.486 54.840 0.163 0.000 0.816 73 L CB 0.298 42.419 42.059 0.102 0.000 1.197 73 L HN 0.572 nan 8.230 nan 0.000 0.427 74 L N 4.651 125.993 121.223 0.198 0.000 2.488 74 L HA 0.455 4.796 4.340 0.002 0.000 0.249 74 L C -0.260 176.747 176.870 0.227 0.000 1.151 74 L CA -0.997 53.950 54.840 0.178 0.000 0.806 74 L CB 1.095 43.234 42.059 0.133 0.000 1.261 74 L HN 0.237 nan 8.230 nan 0.000 0.484 75 V N 0.250 120.244 119.914 0.134 0.000 2.347 75 V HA 0.287 4.408 4.120 0.002 0.000 0.280 75 V C -2.061 174.060 176.094 0.044 0.000 1.021 75 V CA -1.546 60.792 62.300 0.064 0.000 0.847 75 V CB 0.735 32.572 31.823 0.024 0.000 0.990 75 V HN 0.608 nan 8.190 nan 0.000 0.444 76 P HA 0.381 nan 4.420 nan 0.000 0.267 76 P C 0.080 177.388 177.300 0.013 0.000 1.200 76 P CA 0.451 63.570 63.100 0.031 0.000 0.772 76 P CB 0.424 32.133 31.700 0.014 0.000 0.855 94 E N 0.289 120.492 120.200 0.005 0.000 2.409 94 E HA 0.223 4.574 4.350 0.002 0.000 0.280 94 E C -1.384 175.306 176.600 0.150 0.000 1.079 94 E CA -0.531 55.911 56.400 0.071 0.000 0.840 94 E CB 2.478 32.218 29.700 0.067 0.000 1.309 94 E HN 0.040 nan 8.360 nan 0.000 0.447 95 E N 1.762 122.022 120.200 0.101 0.000 2.197 95 E HA 0.251 4.602 4.350 0.002 0.000 0.281 95 E C -1.197 175.442 176.600 0.064 0.000 0.995 95 E CA -0.465 56.000 56.400 0.108 0.000 0.808 95 E CB 0.854 30.595 29.700 0.068 0.000 1.093 95 E HN 0.162 nan 8.360 nan 0.000 0.394 96 K N 2.224 122.672 120.400 0.080 0.000 2.471 96 K HA 0.369 4.690 4.320 0.002 0.000 0.252 96 K C -0.848 175.717 176.600 -0.059 0.000 0.938 96 K CA -0.704 55.559 56.287 -0.039 0.000 0.796 96 K CB 2.120 34.635 32.500 0.025 0.000 1.161 96 K HN 0.257 nan 8.250 nan 0.000 0.425 97 S N 1.913 117.469 115.700 -0.241 0.000 2.617 97 S HA 0.753 5.224 4.470 0.002 0.000 0.283 97 S C -0.794 173.537 174.600 -0.448 0.000 1.189 97 S CA -0.440 57.664 58.200 -0.160 0.000 1.036 97 S CB 0.394 63.519 63.200 -0.126 0.000 1.014 97 S HN 0.394 nan 8.310 nan 0.000 0.522 98 F N -0.088 119.810 119.950 -0.086 0.000 2.645 98 F HA 0.453 4.981 4.527 0.001 0.000 0.310 98 F C 0.045 175.620 175.800 -0.374 0.000 1.102 98 F CA -0.819 57.021 58.000 -0.267 0.000 0.952 98 F CB 2.113 40.944 39.000 -0.282 0.000 1.326 98 F HN 0.304 nan 8.300 nan 0.000 0.456 99 T N 1.633 115.941 114.554 -0.410 0.000 2.841 99 T HA 0.720 5.072 4.350 0.002 0.000 0.283 99 T C -1.163 173.124 174.700 -0.688 0.000 1.000 99 T CA -0.536 61.350 62.100 -0.357 0.000 0.977 99 T CB 1.161 69.911 68.868 -0.195 0.000 0.979 99 T HN 0.257 nan 8.240 nan 0.000 0.446 100 F N 0.147 120.100 119.950 0.004 0.000 2.679 100 F HA 0.421 4.949 4.527 0.002 0.000 0.341 100 F C 1.298 177.056 175.800 -0.070 0.000 1.095 100 F CA -1.225 56.753 58.000 -0.037 0.000 1.004 100 F CB 0.899 39.856 39.000 -0.071 0.000 1.388 100 F HN 0.404 nan 8.300 nan 0.000 0.505 101 D N 0.069 120.558 120.400 0.148 0.000 2.144 101 D HA -0.037 4.604 4.640 0.002 0.000 0.200 101 D C 0.065 176.332 176.300 -0.055 0.000 0.978 101 D CA 1.610 55.627 54.000 0.029 0.000 0.833 101 D CB 0.205 41.018 40.800 0.021 0.000 0.961 101 D HN 0.275 nan 8.370 nan 0.000 0.470 102 K N -0.347 119.966 120.400 -0.143 0.000 2.523 102 K HA 0.392 4.713 4.320 0.002 0.000 0.257 102 K C -1.258 175.108 176.600 -0.389 0.000 0.932 102 K CA -0.472 55.586 56.287 -0.383 0.000 0.812 102 K CB 2.732 34.733 32.500 -0.832 0.000 1.326 102 K HN -0.279 nan 8.250 nan 0.000 0.433 103 S N 2.131 117.658 115.700 -0.289 0.000 2.594 103 S HA 0.434 4.905 4.470 0.002 0.000 0.322 103 S C -0.969 173.575 174.600 -0.095 0.000 1.085 103 S CA -0.636 57.495 58.200 -0.114 0.000 1.116 103 S CB -0.057 63.207 63.200 0.107 0.000 0.979 103 S HN 0.282 nan 8.310 nan 0.000 0.465 104 F N 3.206 123.199 119.950 0.071 0.000 2.421 104 F HA 0.242 4.770 4.527 0.002 0.000 0.358 104 F C 0.320 176.164 175.800 0.073 0.000 1.115 104 F CA -1.215 56.821 58.000 0.060 0.000 1.160 104 F CB 0.525 39.506 39.000 -0.031 0.000 1.123 104 F HN 0.621 nan 8.300 nan 0.000 0.508 105 W N 5.020 126.363 121.300 0.071 0.000 2.360 105 W HA 0.263 4.924 4.660 0.001 0.000 0.344 105 W C -0.590 175.748 176.519 -0.301 0.000 1.025 105 W CA -0.227 57.055 57.345 -0.105 0.000 1.480 105 W CB 1.152 30.459 29.460 -0.255 0.000 1.350 105 W HN 0.343 nan 8.180 nan 0.000 0.382 106 S N 3.254 118.588 115.700 -0.610 0.000 2.588 106 S HA -0.050 4.421 4.470 0.002 0.000 0.245 106 S C 0.634 174.899 174.600 -0.558 0.000 1.021 106 S CA -0.203 57.547 58.200 -0.749 0.000 1.006 106 S CB -0.162 62.776 63.200 -0.436 0.000 0.830 106 S HN 0.663 nan 8.310 nan 0.000 0.468 107 H N 1.868 120.286 119.070 -1.087 0.000 2.516 107 H HA 0.329 4.887 4.556 0.003 0.000 0.284 107 H C 0.564 175.599 175.328 -0.488 0.000 0.999 107 H CA 0.681 56.170 56.048 -0.932 0.000 1.303 107 H CB 0.370 29.255 29.762 -1.462 0.000 1.452 107 H HN 0.297 nan 8.280 nan 0.000 0.530 108 N N -0.365 118.145 118.700 -0.317 0.000 2.480 108 N HA 0.045 4.786 4.740 0.002 0.000 0.289 108 N C -0.030 175.522 175.510 0.070 0.000 1.073 108 N CA 0.120 53.135 53.050 -0.059 0.000 0.885 108 N CB 1.742 40.290 38.487 0.102 0.000 1.421 108 N HN 0.108 nan 8.380 nan 0.000 0.503 109 T N 2.609 116.995 114.554 -0.279 0.000 2.620 109 T HA -0.238 4.113 4.350 0.002 0.000 0.267 109 T C 0.953 175.470 174.700 -0.306 0.000 1.044 109 T CA 1.944 63.650 62.100 -0.657 0.000 1.161 109 T CB -0.129 68.471 68.868 -0.446 0.000 0.862 109 T HN 0.698 nan 8.240 nan 0.000 0.438 110 E N 0.893 121.035 120.200 -0.098 0.000 2.511 110 E HA 0.063 4.414 4.350 0.002 0.000 0.196 110 E C 0.199 176.852 176.600 0.088 0.000 1.066 110 E CA 0.008 56.401 56.400 -0.011 0.000 0.871 110 E CB -0.010 29.693 29.700 0.005 0.000 0.863 110 E HN 0.411 nan 8.360 nan 0.000 0.520 111 D N 0.996 121.509 120.400 0.187 0.000 2.362 111 D HA 0.022 4.663 4.640 0.002 0.000 0.242 111 D C 1.414 177.874 176.300 0.267 0.000 1.132 111 D CA 0.613 54.787 54.000 0.289 0.000 0.907 111 D CB 0.937 42.026 40.800 0.482 0.000 1.195 111 D HN 0.289 nan 8.370 nan 0.000 0.429 112 E N 1.426 121.789 120.200 0.271 0.000 2.150 112 E HA -0.163 4.188 4.350 0.002 0.000 0.193 112 E C 1.211 177.969 176.600 0.263 0.000 0.985 112 E CA 1.216 57.741 56.400 0.207 0.000 0.814 112 E CB -0.687 29.092 29.700 0.132 0.000 0.752 112 E HN 0.645 nan 8.360 nan 0.000 0.466 113 H N -2.191 116.951 119.070 0.121 0.000 2.503 113 H HA 0.285 4.842 4.556 0.002 0.000 0.296 113 H C -0.529 174.978 175.328 0.298 0.000 1.097 113 H CA -1.153 54.973 56.048 0.129 0.000 1.055 113 H CB -1.764 28.016 29.762 0.030 0.000 1.580 113 H HN 0.373 nan 8.280 nan 0.000 0.546 114 Y N 2.197 122.552 120.300 0.091 0.000 2.511 114 Y HA 0.366 4.917 4.550 0.002 0.000 0.332 114 Y C -0.260 175.695 175.900 0.091 0.000 1.177 114 Y CA -0.363 57.804 58.100 0.112 0.000 1.422 114 Y CB 0.685 39.185 38.460 0.068 0.000 1.271 114 Y HN 0.421 nan 8.280 nan 0.000 0.550 115 A N 5.914 128.369 122.820 -0.609 0.000 2.322 115 A HA 0.417 4.738 4.320 0.002 0.000 0.327 115 A C 0.097 177.483 177.584 -0.331 0.000 1.394 115 A CA -0.264 51.646 52.037 -0.212 0.000 0.921 115 A CB -0.635 18.393 19.000 0.047 0.000 1.153 115 A HN 0.837 nan 8.150 nan 0.000 0.523 116 T N 0.514 115.102 114.554 0.057 0.000 2.802 116 T HA 0.112 4.463 4.350 0.002 0.000 0.305 116 T C 1.077 175.782 174.700 0.009 0.000 1.053 116 T CA -0.334 61.858 62.100 0.154 0.000 1.058 116 T CB 0.521 69.516 68.868 0.211 0.000 0.988 116 T HN 0.606 nan 8.240 nan 0.000 0.539 117 Q N 0.528 120.338 119.800 0.017 0.000 2.077 117 Q HA -0.230 4.111 4.340 0.002 0.000 0.206 117 Q C 2.262 178.229 176.000 -0.056 0.000 0.989 117 Q CA 2.388 58.147 55.803 -0.075 0.000 0.853 117 Q CB -0.457 28.213 28.738 -0.113 0.000 0.907 117 Q HN 1.018 nan 8.270 nan 0.000 0.418 118 E N 0.122 120.324 120.200 0.003 0.000 2.153 118 E HA -0.225 4.126 4.350 0.002 0.000 0.194 118 E C 1.936 178.580 176.600 0.074 0.000 0.988 118 E CA 1.275 57.694 56.400 0.032 0.000 0.811 118 E CB -0.243 29.483 29.700 0.045 0.000 0.746 118 E HN 0.486 nan 8.360 nan 0.000 0.466 119 H N -0.303 118.746 119.070 -0.035 0.000 2.482 119 H HA 0.025 4.582 4.556 0.002 0.000 0.286 119 H C 1.795 177.023 175.328 -0.166 0.000 1.017 119 H CA 1.113 57.138 56.048 -0.039 0.000 1.322 119 H CB 0.503 30.260 29.762 -0.009 0.000 1.426 119 H HN 0.178 nan 8.280 nan 0.000 0.546 120 V N 0.798 120.429 119.914 -0.472 0.000 2.358 120 V HA -0.254 3.868 4.120 0.002 0.000 0.246 120 V C 2.289 178.158 176.094 -0.375 0.000 1.047 120 V CA 1.895 63.726 62.300 -0.782 0.000 1.035 120 V CB -1.035 30.345 31.823 -0.737 0.000 0.658 120 V HN 0.422 nan 8.190 nan 0.000 0.452 121 Y N 1.465 121.604 120.300 -0.269 0.000 2.145 121 Y HA -0.263 4.289 4.550 0.002 0.000 0.286 121 Y C 2.371 178.201 175.900 -0.115 0.000 1.145 121 Y CA 2.119 60.125 58.100 -0.158 0.000 1.148 121 Y CB -0.253 38.146 38.460 -0.102 0.000 0.981 121 Y HN 0.280 nan 8.280 nan 0.000 0.507 122 D N -0.630 119.825 120.400 0.092 0.000 2.263 122 D HA -0.126 4.515 4.640 0.002 0.000 0.208 122 D C 1.979 178.254 176.300 -0.042 0.000 0.971 122 D CA 1.254 55.301 54.000 0.078 0.000 0.867 122 D CB -0.005 40.870 40.800 0.125 0.000 0.929 122 D HN 0.358 nan 8.370 nan 0.000 0.492 123 S N -0.043 115.572 115.700 -0.142 0.000 2.291 123 S HA 0.071 4.542 4.470 0.002 0.000 0.185 123 S C 1.966 176.520 174.600 -0.076 0.000 0.996 123 S CA -0.248 57.916 58.200 -0.059 0.000 0.997 123 S CB -0.474 62.757 63.200 0.051 0.000 0.899 123 S HN 0.135 nan 8.310 nan 0.000 0.493 124 L N 1.321 122.486 121.223 -0.096 0.000 1.970 124 L HA -0.119 4.223 4.340 0.002 0.000 0.212 124 L C 2.568 179.237 176.870 -0.335 0.000 1.071 124 L CA 1.866 56.581 54.840 -0.210 0.000 0.751 124 L CB -1.189 40.721 42.059 -0.247 0.000 0.889 124 L HN 0.563 nan 8.230 nan 0.000 0.432 125 G N -1.253 107.215 108.800 -0.553 0.000 2.442 125 G HA2 -0.308 3.654 3.960 0.002 0.000 0.219 125 G HA3 -0.308 3.654 3.960 0.002 0.000 0.219 125 G C 1.439 175.895 174.900 -0.740 0.000 1.141 125 G CA 0.872 45.484 45.100 -0.814 0.000 0.763 125 G HN 0.479 nan 8.290 nan 0.000 0.554 126 E N -0.029 119.716 120.200 -0.760 0.000 2.021 126 E HA -0.076 4.275 4.350 0.002 0.000 0.189 126 E C 2.259 178.846 176.600 -0.021 0.000 0.980 126 E CA 0.662 56.897 56.400 -0.274 0.000 0.803 126 E CB -0.214 29.457 29.700 -0.048 0.000 0.766 126 E HN 0.509 nan 8.360 nan 0.000 0.449 127 E N -0.141 120.069 120.200 0.016 0.000 2.068 127 E HA -0.263 4.089 4.350 0.002 0.000 0.207 127 E C 1.934 178.705 176.600 0.284 0.000 1.032 127 E CA 1.771 58.247 56.400 0.126 0.000 0.839 127 E CB -0.250 29.557 29.700 0.178 0.000 0.758 127 E HN 0.197 nan 8.360 nan 0.000 0.457 128 F N 0.998 120.984 119.950 0.060 0.000 2.087 128 F HA -0.255 4.274 4.527 0.002 0.000 0.299 128 F C 2.473 178.346 175.800 0.122 0.000 1.100 128 F CA 1.252 59.312 58.000 0.098 0.000 1.226 128 F CB -0.723 38.265 39.000 -0.020 0.000 0.983 128 F HN 0.169 nan 8.300 nan 0.000 0.479 129 L N -0.202 121.169 121.223 0.246 0.000 2.079 129 L HA -0.267 4.074 4.340 0.002 0.000 0.210 129 L C 1.991 179.009 176.870 0.247 0.000 1.081 129 L CA 1.803 56.789 54.840 0.243 0.000 0.752 129 L CB -0.683 41.528 42.059 0.253 0.000 0.896 129 L HN 0.113 nan 8.230 nan 0.000 0.433 130 D N -0.730 119.743 120.400 0.122 0.000 2.106 130 D HA -0.244 4.397 4.640 0.002 0.000 0.191 130 D C 1.931 178.232 176.300 0.001 0.000 0.997 130 D CA 1.619 55.625 54.000 0.009 0.000 0.834 130 D CB -0.404 40.315 40.800 -0.135 0.000 0.956 130 D HN 0.463 nan 8.370 nan 0.000 0.448 131 H N 0.250 119.285 119.070 -0.058 0.000 2.352 131 H HA -0.057 4.501 4.556 0.002 0.000 0.299 131 H C 1.893 177.239 175.328 0.031 0.000 1.097 131 H CA 1.602 57.553 56.048 -0.162 0.000 1.311 131 H CB -0.224 29.255 29.762 -0.471 0.000 1.377 131 H HN 0.210 nan 8.280 nan 0.000 0.504 132 N N -0.248 118.560 118.700 0.181 0.000 2.025 132 N HA -0.176 4.566 4.740 0.002 0.000 0.194 132 N C 1.229 176.788 175.510 0.081 0.000 1.044 132 N CA 1.351 54.467 53.050 0.111 0.000 0.851 132 N CB -0.270 38.255 38.487 0.063 0.000 1.036 132 N HN 0.164 nan 8.380 nan 0.000 0.422 133 F N 0.806 120.768 119.950 0.021 0.000 2.365 133 F HA -0.057 4.471 4.527 0.002 0.000 0.300 133 F C 2.144 177.981 175.800 0.061 0.000 1.090 133 F CA 0.788 58.799 58.000 0.018 0.000 1.408 133 F CB 0.060 39.036 39.000 -0.041 0.000 1.060 133 F HN 0.009 nan 8.300 nan 0.000 0.534 134 E N -0.091 120.251 120.200 0.236 0.000 2.511 134 E HA 0.116 4.467 4.350 0.002 0.000 0.196 134 E C 1.442 178.141 176.600 0.164 0.000 1.066 134 E CA 0.674 57.184 56.400 0.183 0.000 0.871 134 E CB -0.326 29.463 29.700 0.148 0.000 0.863 134 E HN 0.283 nan 8.360 nan 0.000 0.520 135 G N -0.489 108.385 108.800 0.123 0.000 2.141 135 G HA2 -0.274 3.687 3.960 0.002 0.000 0.195 135 G HA3 -0.274 3.687 3.960 0.002 0.000 0.195 135 G C -0.428 174.423 174.900 -0.082 0.000 1.012 135 G CA -0.068 45.025 45.100 -0.011 0.000 0.696 135 G HN 0.201 nan 8.290 nan 0.000 0.508 136 Y N 0.650 120.879 120.300 -0.118 0.000 2.376 136 Y HA 0.595 5.146 4.550 0.002 0.000 0.325 136 Y C 1.085 176.860 175.900 -0.208 0.000 1.199 136 Y CA -0.706 57.302 58.100 -0.152 0.000 1.206 136 Y CB 0.952 39.384 38.460 -0.046 0.000 1.229 136 Y HN 0.239 nan 8.280 nan 0.000 0.480 137 H N 1.548 120.690 119.070 0.120 0.000 2.742 137 H HA 0.167 4.724 4.556 0.002 0.000 0.302 137 H C -0.156 175.224 175.328 0.085 0.000 1.069 137 H CA 0.043 56.133 56.048 0.071 0.000 1.446 137 H CB 1.050 30.826 29.762 0.022 0.000 1.462 137 H HN 0.527 nan 8.280 nan 0.000 0.499 138 T N 2.271 116.948 114.554 0.206 0.000 2.943 138 T HA 0.403 4.754 4.350 0.002 0.000 0.284 138 T C -0.580 174.254 174.700 0.223 0.000 1.015 138 T CA -0.408 61.795 62.100 0.171 0.000 1.042 138 T CB 0.874 69.850 68.868 0.179 0.000 1.055 138 T HN 0.772 nan 8.240 nan 0.000 0.500 139 C N 4.604 124.080 119.300 0.294 0.000 2.832 139 C HA 0.652 5.113 4.460 0.002 0.000 0.383 139 C C -1.625 173.535 174.990 0.282 0.000 1.046 139 C CA -0.799 58.381 59.018 0.270 0.000 1.242 139 C CB -0.856 27.022 27.740 0.230 0.000 1.693 139 C HN 0.846 nan 8.230 nan 0.000 0.497 140 I N 6.681 127.363 120.570 0.186 0.000 2.389 140 I HA 0.539 4.711 4.170 0.002 0.000 0.288 140 I C -0.338 175.851 176.117 0.120 0.000 0.999 140 I CA -0.379 60.939 61.300 0.029 0.000 1.129 140 I CB 1.159 39.083 38.000 -0.127 0.000 1.288 140 I HN 0.668 nan 8.210 nan 0.000 0.444 141 F N 4.485 124.448 119.950 0.021 0.000 2.495 141 F HA 0.917 5.445 4.527 0.002 0.000 0.327 141 F C -0.122 175.707 175.800 0.048 0.000 1.103 141 F CA -1.048 56.979 58.000 0.045 0.000 0.949 141 F CB 1.134 40.172 39.000 0.064 0.000 1.142 141 F HN 0.406 nan 8.300 nan 0.000 0.457 142 A N 3.777 126.706 122.820 0.182 0.000 2.301 142 A HA 0.593 4.914 4.320 0.002 0.000 0.298 142 A C -1.798 175.951 177.584 0.274 0.000 1.185 142 A CA -0.453 51.658 52.037 0.124 0.000 0.830 142 A CB 0.204 19.251 19.000 0.078 0.000 1.112 142 A HN 0.916 nan 8.150 nan 0.000 0.508 143 Y N 1.173 121.534 120.300 0.101 0.000 2.524 143 Y HA 0.640 5.191 4.550 0.002 0.000 0.347 143 Y C 0.186 176.120 175.900 0.058 0.000 1.005 143 Y CA 0.260 58.442 58.100 0.136 0.000 1.025 143 Y CB 2.023 40.607 38.460 0.207 0.000 1.275 143 Y HN 1.453 nan 8.280 nan 0.000 0.460 144 G N 3.614 112.212 108.800 -0.337 0.000 2.356 144 G HA2 0.212 4.173 3.960 0.002 0.000 0.300 144 G HA3 0.212 4.173 3.960 0.002 0.000 0.300 144 G C -1.892 172.892 174.900 -0.194 0.000 1.331 144 G CA -0.713 44.320 45.100 -0.112 0.000 0.905 144 G HN 0.875 nan 8.290 nan 0.000 0.587 145 Q N -0.517 119.236 119.800 -0.078 0.000 2.443 145 Q HA 0.553 4.895 4.340 0.002 0.000 0.232 145 Q C 0.005 175.974 176.000 -0.053 0.000 1.026 145 Q CA -0.000 55.765 55.803 -0.063 0.000 0.924 145 Q CB 0.341 29.069 28.738 -0.018 0.000 1.256 145 Q HN 0.384 nan 8.270 nan 0.000 0.519 146 T N 1.069 115.598 114.554 -0.042 0.000 2.908 146 T HA 0.266 4.617 4.350 0.002 0.000 0.301 146 T C 1.063 175.756 174.700 -0.013 0.000 1.019 146 T CA 1.175 63.259 62.100 -0.026 0.000 1.152 146 T CB -0.036 68.821 68.868 -0.019 0.000 0.966 146 T HN 0.952 nan 8.240 nan 0.000 0.540 147 G N 2.396 111.191 108.800 -0.008 0.000 2.162 147 G HA2 -0.338 3.624 3.960 0.002 0.000 0.260 147 G HA3 -0.338 3.624 3.960 0.002 0.000 0.260 147 G C 1.171 176.065 174.900 -0.011 0.000 0.976 147 G CA 0.785 45.882 45.100 -0.005 0.000 0.655 147 G HN 0.988 nan 8.290 nan 0.000 0.533 148 S N -0.816 114.876 115.700 -0.014 0.000 2.461 148 S HA 0.399 4.870 4.470 0.002 0.000 0.228 148 S C 2.070 176.656 174.600 -0.024 0.000 1.005 148 S CA 1.469 59.656 58.200 -0.021 0.000 0.942 148 S CB 0.230 63.418 63.200 -0.020 0.000 0.776 148 S HN 2.351 nan 8.310 nan 0.000 0.514 149 G N 1.011 109.810 108.800 -0.002 0.000 2.151 149 G HA2 -0.176 3.786 3.960 0.002 0.000 0.140 149 G HA3 -0.176 3.786 3.960 0.002 0.000 0.140 149 G C 0.613 175.557 174.900 0.074 0.000 1.020 149 G CA 0.104 45.224 45.100 0.032 0.000 0.688 149 G HN 0.445 nan 8.290 nan 0.000 0.500 150 K N 0.747 121.173 120.400 0.044 0.000 2.001 150 K HA -0.091 4.230 4.320 0.002 0.000 0.214 150 K C 2.618 179.253 176.600 0.057 0.000 1.050 150 K CA 1.941 58.255 56.287 0.046 0.000 0.934 150 K CB -0.314 32.206 32.500 0.034 0.000 0.718 150 K HN 0.309 nan 8.250 nan 0.000 0.443 151 S N 0.493 116.230 115.700 0.062 0.000 2.368 151 S HA -0.183 4.288 4.470 0.002 0.000 0.225 151 S C 1.841 176.479 174.600 0.064 0.000 1.030 151 S CA 1.189 59.421 58.200 0.055 0.000 0.999 151 S CB -0.466 62.765 63.200 0.053 0.000 0.844 151 S HN 0.324 nan 8.310 nan 0.000 0.459 152 Y N 2.575 122.860 120.300 -0.025 0.000 2.165 152 Y HA -0.221 4.330 4.550 0.002 0.000 0.286 152 Y C 2.619 178.492 175.900 -0.045 0.000 1.155 152 Y CA 1.854 59.935 58.100 -0.033 0.000 1.164 152 Y CB -0.883 37.556 38.460 -0.034 0.000 0.978 152 Y HN 0.155 nan 8.280 nan 0.000 0.513 153 T N 0.676 115.282 114.554 0.086 0.000 2.674 153 T HA -0.182 4.169 4.350 0.002 0.000 0.265 153 T C 1.869 176.507 174.700 -0.104 0.000 1.039 153 T CA 1.856 63.938 62.100 -0.030 0.000 1.150 153 T CB -0.211 68.662 68.868 0.008 0.000 0.864 153 T HN 0.247 nan 8.240 nan 0.000 0.427 154 M N -0.290 119.274 119.600 -0.059 0.000 2.132 154 M HA 0.140 4.622 4.480 0.002 0.000 0.263 154 M C 2.179 178.415 176.300 -0.106 0.000 1.065 154 M CA 1.516 56.779 55.300 -0.060 0.000 1.122 154 M CB -0.767 31.824 32.600 -0.016 0.000 1.365 154 M HN 0.308 nan 8.290 nan 0.000 0.411 155 M N -1.277 118.251 119.600 -0.120 0.000 2.879 155 M HA 0.376 4.857 4.480 0.002 0.000 0.241 155 M C 1.005 177.191 176.300 -0.190 0.000 1.523 155 M CA 1.397 56.611 55.300 -0.144 0.000 1.195 155 M CB 0.261 32.805 32.600 -0.093 0.000 1.277 155 M HN 0.360 nan 8.290 nan 0.000 0.557 156 G N 0.095 108.748 108.800 -0.245 0.000 2.512 156 G HA2 -0.215 3.746 3.960 0.002 0.000 0.254 156 G HA3 -0.215 3.746 3.960 0.002 0.000 0.254 156 G C -0.206 174.564 174.900 -0.217 0.000 1.199 156 G CA -0.088 44.751 45.100 -0.435 0.000 0.941 156 G HN 0.626 nan 8.290 nan 0.000 0.569 157 T N 2.280 116.721 114.554 -0.189 0.000 2.887 157 T HA 0.704 5.056 4.350 0.002 0.000 0.292 157 T C -1.312 173.345 174.700 -0.072 0.000 1.087 157 T CA -0.170 61.885 62.100 -0.075 0.000 1.009 157 T CB 2.506 71.365 68.868 -0.015 0.000 1.203 157 T HN 0.437 nan 8.240 nan 0.000 0.518 158 P HA -0.103 nan 4.420 nan 0.000 0.215 158 P C 0.526 177.800 177.300 -0.043 0.000 1.157 158 P CA 1.539 64.613 63.100 -0.043 0.000 0.868 158 P CB 0.083 31.766 31.700 -0.029 0.000 0.788 159 D N -2.091 118.292 120.400 -0.030 0.000 2.501 159 D HA 0.063 4.704 4.640 0.002 0.000 0.226 159 D C 0.535 176.820 176.300 -0.026 0.000 1.198 159 D CA -0.022 53.961 54.000 -0.028 0.000 0.830 159 D CB -0.213 40.578 40.800 -0.016 0.000 1.014 159 D HN -0.011 nan 8.370 nan 0.000 0.496 160 Q N 1.343 121.112 119.800 -0.051 0.000 2.506 160 Q HA 0.264 4.606 4.340 0.002 0.000 0.380 160 Q C -2.703 173.172 176.000 -0.209 0.000 0.867 160 Q CA -1.735 54.017 55.803 -0.085 0.000 1.093 160 Q CB 1.596 30.332 28.738 -0.004 0.000 1.388 160 Q HN 0.250 nan 8.270 nan 0.000 0.400 161 P HA 0.112 nan 4.420 nan 0.000 0.271 161 P C 0.360 177.525 177.300 -0.224 0.000 1.220 161 P CA 0.369 63.360 63.100 -0.182 0.000 0.768 161 P CB 1.283 32.902 31.700 -0.134 0.000 0.848 162 G N 2.115 110.770 108.800 -0.242 0.000 2.537 162 G HA2 0.230 4.191 3.960 0.002 0.000 0.297 162 G HA3 0.230 4.191 3.960 0.002 0.000 0.297 162 G C 0.881 175.709 174.900 -0.119 0.000 1.310 162 G CA -0.694 44.270 45.100 -0.226 0.000 1.027 162 G HN 0.333 nan 8.290 nan 0.000 0.505 163 L N -0.450 120.734 121.223 -0.065 0.000 2.095 163 L HA -0.263 4.078 4.340 0.002 0.000 0.229 163 L C 2.806 179.704 176.870 0.047 0.000 1.097 163 L CA 1.695 56.558 54.840 0.037 0.000 0.813 163 L CB -0.800 41.251 42.059 -0.013 0.000 0.907 163 L HN 0.588 nan 8.230 nan 0.000 0.445 164 I N -0.680 119.856 120.570 -0.057 0.000 2.094 164 I HA -0.201 3.971 4.170 0.002 0.000 0.234 164 I C -0.413 175.655 176.117 -0.082 0.000 1.063 164 I CA 1.565 62.803 61.300 -0.103 0.000 1.328 164 I CB -1.511 36.292 38.000 -0.328 0.000 1.058 164 I HN 0.226 nan 8.210 nan 0.000 0.400 165 P HA -0.198 nan 4.420 nan 0.000 0.216 165 P C 1.367 178.624 177.300 -0.073 0.000 1.153 165 P CA 1.602 64.648 63.100 -0.089 0.000 0.858 165 P CB -0.284 31.350 31.700 -0.109 0.000 0.789 166 R N -0.451 119.969 120.500 -0.132 0.000 2.133 166 R HA -0.133 4.208 4.340 0.002 0.000 0.245 166 R C 2.377 178.517 176.300 -0.267 0.000 1.137 166 R CA 2.021 57.936 56.100 -0.307 0.000 0.947 166 R CB -2.091 27.974 30.300 -0.392 0.000 0.865 166 R HN 0.258 nan 8.270 nan 0.000 0.437 167 T N 1.103 115.696 114.554 0.065 0.000 2.622 167 T HA -0.173 4.178 4.350 0.002 0.000 0.266 167 T C 2.188 176.986 174.700 0.163 0.000 1.047 167 T CA 1.687 63.945 62.100 0.263 0.000 1.159 167 T CB -0.437 68.611 68.868 0.299 0.000 0.863 167 T HN 0.345 nan 8.240 nan 0.000 0.422 168 C N 1.299 120.692 119.300 0.156 0.000 2.367 168 C HA -0.144 4.317 4.460 0.002 0.000 0.276 168 C C 2.715 177.846 174.990 0.236 0.000 1.195 168 C CA 1.059 60.212 59.018 0.225 0.000 1.756 168 C CB -1.184 26.699 27.740 0.237 0.000 2.046 168 C HN 0.680 nan 8.230 nan 0.000 0.453 169 E N 0.686 120.956 120.200 0.116 0.000 2.070 169 E HA -0.308 4.043 4.350 0.002 0.000 0.197 169 E C 1.768 178.418 176.600 0.083 0.000 1.004 169 E CA 1.971 58.423 56.400 0.088 0.000 0.805 169 E CB -0.339 29.346 29.700 -0.025 0.000 0.744 169 E HN 0.577 nan 8.360 nan 0.000 0.451 170 D N 0.233 120.645 120.400 0.019 0.000 2.092 170 D HA -0.194 4.447 4.640 0.002 0.000 0.193 170 D C 2.138 178.487 176.300 0.081 0.000 0.994 170 D CA 1.132 55.151 54.000 0.033 0.000 0.828 170 D CB -0.387 40.471 40.800 0.098 0.000 0.963 170 D HN 0.243 nan 8.370 nan 0.000 0.450 171 L N 0.159 121.456 121.223 0.124 0.000 1.951 171 L HA -0.178 4.163 4.340 0.002 0.000 0.222 171 L C 2.331 179.212 176.870 0.019 0.000 1.078 171 L CA 1.942 56.843 54.840 0.102 0.000 0.778 171 L CB -1.684 40.354 42.059 -0.035 0.000 0.893 171 L HN 0.076 nan 8.230 nan 0.000 0.436 172 F N -0.053 119.951 119.950 0.091 0.000 2.161 172 F HA -0.267 4.261 4.527 0.002 0.000 0.300 172 F C 2.697 178.521 175.800 0.039 0.000 1.089 172 F CA 1.821 59.860 58.000 0.066 0.000 1.282 172 F CB -0.480 38.554 39.000 0.056 0.000 1.010 172 F HN 0.291 nan 8.300 nan 0.000 0.485 173 Q N -0.197 119.710 119.800 0.177 0.000 2.096 173 Q HA -0.220 4.121 4.340 0.002 0.000 0.204 173 Q C 2.310 178.322 176.000 0.020 0.000 0.982 173 Q CA 1.601 57.451 55.803 0.079 0.000 0.850 173 Q CB -0.173 28.585 28.738 0.034 0.000 0.901 173 Q HN 0.398 nan 8.270 nan 0.000 0.422 174 R N 0.091 120.563 120.500 -0.045 0.000 2.070 174 R HA -0.108 4.234 4.340 0.002 0.000 0.233 174 R C 2.316 178.548 176.300 -0.114 0.000 1.137 174 R CA 1.363 57.348 56.100 -0.192 0.000 0.945 174 R CB -0.420 29.558 30.300 -0.536 0.000 0.845 174 R HN 0.307 nan 8.270 nan 0.000 0.430 175 I N 0.839 121.392 120.570 -0.027 0.000 2.208 175 I HA -0.285 3.886 4.170 0.002 0.000 0.245 175 I C 2.691 178.885 176.117 0.129 0.000 1.097 175 I CA 1.357 62.690 61.300 0.055 0.000 1.363 175 I CB -0.570 37.475 38.000 0.075 0.000 1.051 175 I HN 0.208 nan 8.210 nan 0.000 0.413 176 A N -0.159 122.736 122.820 0.125 0.000 1.858 176 A HA -0.234 4.088 4.320 0.002 0.000 0.216 176 A C 2.519 180.148 177.584 0.076 0.000 1.190 176 A CA 2.281 54.386 52.037 0.114 0.000 0.617 176 A CB -0.871 18.193 19.000 0.106 0.000 0.827 176 A HN 0.360 nan 8.150 nan 0.000 0.443 177 S N -0.578 115.148 115.700 0.045 0.000 2.382 177 S HA 0.022 4.493 4.470 0.002 0.000 0.228 177 S C 1.827 176.446 174.600 0.031 0.000 1.027 177 S CA 1.073 59.287 58.200 0.022 0.000 0.991 177 S CB -0.390 62.804 63.200 -0.010 0.000 0.823 177 S HN 0.791 nan 8.310 nan 0.000 0.469 178 A N 0.280 123.129 122.820 0.048 0.000 2.258 178 A HA 0.146 4.467 4.320 0.002 0.000 0.206 178 A C 1.632 179.291 177.584 0.126 0.000 1.222 178 A CA 0.410 52.508 52.037 0.101 0.000 0.822 178 A CB -0.318 18.790 19.000 0.181 0.000 0.804 178 A HN 0.486 nan 8.150 nan 0.000 0.483 179 Q N 1.173 121.031 119.800 0.097 0.000 1.638 179 Q HA -0.099 4.242 4.340 0.002 0.000 0.436 179 Q C 1.173 177.204 176.000 0.053 0.000 0.941 179 Q CA 1.981 57.832 55.803 0.079 0.000 0.899 179 Q CB -0.233 28.545 28.738 0.067 0.000 0.930 179 Q HN 0.646 nan 8.270 nan 0.000 0.401 180 D N -0.073 120.350 120.400 0.039 0.000 2.403 180 D HA -0.136 4.505 4.640 0.002 0.000 0.227 180 D C 1.053 177.366 176.300 0.023 0.000 0.995 180 D CA 0.595 54.610 54.000 0.025 0.000 0.928 180 D CB -0.189 40.623 40.800 0.020 0.000 0.887 180 D HN 0.410 nan 8.370 nan 0.000 0.529 181 E N -0.161 120.056 120.200 0.029 0.000 2.122 181 E HA -0.048 4.304 4.350 0.002 0.000 0.190 181 E C 0.207 176.825 176.600 0.030 0.000 0.977 181 E CA 1.108 57.523 56.400 0.026 0.000 0.820 181 E CB 0.360 30.074 29.700 0.024 0.000 0.770 181 E HN 0.325 nan 8.360 nan 0.000 0.462 182 T N -2.126 112.452 114.554 0.040 0.000 3.428 182 T HA 0.311 4.662 4.350 0.002 0.000 0.301 182 T C -2.637 172.068 174.700 0.008 0.000 1.323 182 T CA -1.566 60.553 62.100 0.032 0.000 1.647 182 T CB 1.169 70.076 68.868 0.065 0.000 0.871 182 T HN -0.152 nan 8.240 nan 0.000 0.627 183 P HA 0.102 nan 4.420 nan 0.000 0.229 183 P C 1.688 178.948 177.300 -0.067 0.000 1.160 183 P CA 0.990 64.078 63.100 -0.020 0.000 0.777 183 P CB -0.150 31.543 31.700 -0.012 0.000 0.814 184 N N -0.372 118.259 118.700 -0.115 0.000 2.550 184 N HA 0.012 4.753 4.740 0.002 0.000 0.186 184 N C 0.697 176.020 175.510 -0.311 0.000 1.110 184 N CA 0.491 53.414 53.050 -0.212 0.000 0.912 184 N CB -0.630 37.703 38.487 -0.257 0.000 0.968 184 N HN 0.140 nan 8.380 nan 0.000 0.448 185 I N 0.315 120.750 120.570 -0.225 0.000 2.562 185 I HA 0.508 4.679 4.170 0.002 0.000 0.301 185 I C -0.158 175.842 176.117 -0.195 0.000 1.003 185 I CA -0.659 60.502 61.300 -0.231 0.000 1.127 185 I CB 2.257 40.181 38.000 -0.127 0.000 1.304 185 I HN 0.334 nan 8.210 nan 0.000 0.446 186 S N 3.605 119.096 115.700 -0.347 0.000 2.587 186 S HA 0.647 5.118 4.470 0.002 0.000 0.269 186 S C -1.513 172.830 174.600 -0.428 0.000 1.154 186 S CA -0.852 57.212 58.200 -0.225 0.000 0.824 186 S CB 1.403 64.555 63.200 -0.080 0.000 1.118 186 S HN 0.417 nan 8.310 nan 0.000 0.462 187 Y N 0.473 120.794 120.300 0.036 0.000 2.633 187 Y HA 0.738 5.289 4.550 0.002 0.000 0.339 187 Y C 0.197 176.099 175.900 0.003 0.000 1.045 187 Y CA -0.884 57.219 58.100 0.006 0.000 1.098 187 Y CB 1.783 40.240 38.460 -0.005 0.000 1.296 187 Y HN 0.821 nan 8.280 nan 0.000 0.494 188 N N 0.764 119.564 118.700 0.166 0.000 2.629 188 N HA 0.342 5.083 4.740 0.002 0.000 0.277 188 N C -2.340 173.194 175.510 0.039 0.000 1.188 188 N CA -0.026 53.072 53.050 0.080 0.000 0.835 188 N CB 1.488 39.994 38.487 0.032 0.000 1.420 188 N HN 0.399 nan 8.380 nan 0.000 0.542 189 V N 3.435 123.378 119.914 0.049 0.000 2.513 189 V HA 0.555 4.676 4.120 0.002 0.000 0.299 189 V C -0.078 176.033 176.094 0.030 0.000 1.035 189 V CA -0.574 61.729 62.300 0.004 0.000 0.889 189 V CB 1.783 33.589 31.823 -0.028 0.000 0.988 189 V HN 0.373 nan 8.190 nan 0.000 0.440 190 K N 3.210 123.598 120.400 -0.019 0.000 2.371 190 K HA 0.777 5.098 4.320 0.002 0.000 0.251 190 K C -1.413 175.141 176.600 -0.076 0.000 0.934 190 K CA -0.782 55.479 56.287 -0.043 0.000 0.798 190 K CB 2.997 35.462 32.500 -0.059 0.000 1.204 190 K HN 0.427 nan 8.250 nan 0.000 0.427 191 V N 1.229 121.086 119.914 -0.096 0.000 2.628 191 V HA 0.672 4.793 4.120 0.002 0.000 0.306 191 V C -0.900 175.111 176.094 -0.139 0.000 1.045 191 V CA -0.171 62.028 62.300 -0.169 0.000 0.905 191 V CB 1.811 33.572 31.823 -0.103 0.000 0.997 191 V HN 0.991 nan 8.190 nan 0.000 0.436 192 S N 5.624 121.227 115.700 -0.161 0.000 2.627 192 S HA 0.824 5.295 4.470 0.002 0.000 0.283 192 S C -1.673 172.997 174.600 0.117 0.000 1.127 192 S CA -0.537 57.674 58.200 0.018 0.000 0.863 192 S CB 2.224 65.455 63.200 0.052 0.000 1.121 192 S HN 1.206 nan 8.310 nan 0.000 0.479 193 Y N 1.645 122.045 120.300 0.165 0.000 2.376 193 Y HA 0.564 5.116 4.550 0.002 0.000 0.321 193 Y C -1.907 174.192 175.900 0.331 0.000 1.189 193 Y CA -2.023 56.213 58.100 0.227 0.000 1.069 193 Y CB 1.240 39.876 38.460 0.294 0.000 1.292 193 Y HN 0.999 nan 8.280 nan 0.000 0.430 194 F N 3.063 123.199 119.950 0.311 0.000 2.654 194 F HA 0.777 5.305 4.527 0.002 0.000 0.308 194 F C -1.525 174.353 175.800 0.130 0.000 1.108 194 F CA -1.034 57.052 58.000 0.143 0.000 0.957 194 F CB 1.783 40.876 39.000 0.154 0.000 1.309 194 F HN 0.393 nan 8.300 nan 0.000 0.446 195 E N 2.068 122.365 120.200 0.161 0.000 2.256 195 E HA 0.655 5.006 4.350 0.002 0.000 0.267 195 E C -1.930 174.865 176.600 0.325 0.000 0.892 195 E CA -1.273 55.191 56.400 0.106 0.000 0.775 195 E CB 2.648 32.383 29.700 0.058 0.000 1.207 195 E HN 0.914 nan 8.360 nan 0.000 0.420 196 V N 3.426 123.529 119.914 0.315 0.000 2.547 196 V HA 0.661 4.783 4.120 0.002 0.000 0.299 196 V C -1.799 174.493 176.094 0.329 0.000 1.040 196 V CA -0.431 62.076 62.300 0.345 0.000 0.913 196 V CB 1.117 33.145 31.823 0.341 0.000 0.992 196 V HN 0.811 nan 8.190 nan 0.000 0.449 197 Y N 4.986 125.357 120.300 0.118 0.000 2.348 197 Y HA 0.384 4.936 4.550 0.003 0.000 0.321 197 Y C 0.146 176.065 175.900 0.031 0.000 1.163 197 Y CA -0.440 57.694 58.100 0.057 0.000 1.070 197 Y CB 1.137 39.639 38.460 0.069 0.000 1.250 197 Y HN 0.945 nan 8.280 nan 0.000 0.425 198 N N 3.900 122.323 118.700 -0.461 0.000 2.735 198 N HA -0.193 4.548 4.740 0.002 0.000 0.248 198 N C -0.697 174.599 175.510 -0.357 0.000 1.083 198 N CA 1.440 54.280 53.050 -0.351 0.000 0.703 198 N CB -0.479 37.902 38.487 -0.176 0.000 1.005 198 N HN 0.704 nan 8.380 nan 0.000 0.550 199 E N -2.385 117.663 120.200 -0.253 0.000 2.440 199 E HA -0.275 4.076 4.350 0.002 0.000 0.246 199 E C -0.680 175.647 176.600 -0.455 0.000 1.165 199 E CA 1.219 57.454 56.400 -0.275 0.000 0.726 199 E CB -2.138 27.390 29.700 -0.287 0.000 1.271 199 E HN 0.762 nan 8.360 nan 0.000 0.397 200 H N -1.916 117.069 119.070 -0.141 0.000 2.538 200 H HA 0.575 5.133 4.556 0.003 0.000 0.353 200 H C -0.203 175.102 175.328 -0.038 0.000 1.109 200 H CA -0.938 54.934 56.048 -0.294 0.000 1.192 200 H CB 1.743 30.994 29.762 -0.852 0.000 1.555 200 H HN -0.106 nan 8.280 nan 0.000 0.518 201 V N 4.334 124.346 119.914 0.164 0.000 2.394 201 V HA 0.412 4.533 4.120 0.002 0.000 0.282 201 V C -0.169 176.133 176.094 0.348 0.000 1.031 201 V CA -0.612 61.843 62.300 0.259 0.000 0.881 201 V CB 1.014 32.919 31.823 0.137 0.000 0.982 201 V HN 0.765 nan 8.190 nan 0.000 0.451 202 R N 2.259 122.982 120.500 0.371 0.000 2.750 202 R HA 0.593 4.935 4.340 0.002 0.000 0.281 202 R C -1.294 175.173 176.300 0.279 0.000 0.972 202 R CA -0.937 55.360 56.100 0.329 0.000 0.912 202 R CB 1.885 32.375 30.300 0.317 0.000 1.187 202 R HN 0.492 nan 8.270 nan 0.000 0.464 203 D N 2.802 123.341 120.400 0.233 0.000 2.422 203 D HA 0.111 4.752 4.640 0.002 0.000 0.227 203 D C 0.867 177.273 176.300 0.177 0.000 1.190 203 D CA -0.302 53.828 54.000 0.218 0.000 0.905 203 D CB 0.783 41.692 40.800 0.181 0.000 1.034 203 D HN 0.595 nan 8.370 nan 0.000 0.507 204 L N 3.085 124.402 121.223 0.156 0.000 2.353 204 L HA -0.120 4.221 4.340 0.002 0.000 0.220 204 L C 1.896 178.861 176.870 0.158 0.000 1.133 204 L CA 0.696 55.574 54.840 0.063 0.000 0.798 204 L CB -0.060 41.887 42.059 -0.186 0.000 0.922 204 L HN 0.490 nan 8.230 nan 0.000 0.445 205 L N -0.884 120.487 121.223 0.247 0.000 2.513 205 L HA 0.216 4.557 4.340 0.002 0.000 0.222 205 L C 1.389 178.432 176.870 0.287 0.000 1.096 205 L CA -0.464 54.589 54.840 0.355 0.000 0.857 205 L CB -0.298 41.976 42.059 0.358 0.000 1.026 205 L HN 0.083 nan 8.230 nan 0.000 0.469 206 A N 1.826 124.755 122.820 0.181 0.000 2.531 206 A HA 0.277 4.598 4.320 0.002 0.000 0.236 206 A C -1.938 175.720 177.584 0.123 0.000 1.062 206 A CA -0.856 51.256 52.037 0.125 0.000 0.760 206 A CB -0.655 18.397 19.000 0.087 0.000 0.995 206 A HN 0.001 nan 8.150 nan 0.000 0.501 207 P HA 0.199 nan 4.420 nan 0.000 0.267 207 P C -0.372 176.948 177.300 0.034 0.000 1.200 207 P CA 0.095 63.238 63.100 0.072 0.000 0.772 207 P CB 0.766 32.496 31.700 0.051 0.000 0.855 208 V N 3.050 122.978 119.914 0.024 0.000 2.628 208 V HA 0.528 4.649 4.120 0.002 0.000 0.306 208 V C -0.933 175.158 176.094 -0.006 0.000 1.045 208 V CA -0.766 61.537 62.300 0.005 0.000 0.905 208 V CB 2.234 34.060 31.823 0.006 0.000 0.997 208 V HN 0.263 nan 8.190 nan 0.000 0.436 209 V N 7.875 127.780 119.914 -0.015 0.000 2.588 209 V HA 0.531 4.652 4.120 0.002 0.000 0.304 209 V C -2.014 174.070 176.094 -0.017 0.000 1.042 209 V CA -1.438 60.852 62.300 -0.018 0.000 0.877 209 V CB 1.949 33.757 31.823 -0.025 0.000 0.996 209 V HN 0.990 nan 8.190 nan 0.000 0.425 210 P HA 0.024 nan 4.420 nan 0.000 0.272 210 P C 0.521 177.813 177.300 -0.014 0.000 1.225 210 P CA 1.180 64.272 63.100 -0.014 0.000 0.800 210 P CB 0.106 31.799 31.700 -0.012 0.000 0.894 211 N N -2.570 116.123 118.700 -0.012 0.000 2.708 211 N HA -0.232 4.510 4.740 0.002 0.000 0.251 211 N C 0.497 175.999 175.510 -0.014 0.000 1.017 211 N CA 1.632 54.675 53.050 -0.011 0.000 0.742 211 N CB -2.495 35.987 38.487 -0.009 0.000 0.943 211 N HN 0.970 nan 8.380 nan 0.000 0.539 212 K N 0.432 120.822 120.400 -0.018 0.000 2.405 212 K HA 0.405 4.726 4.320 0.002 0.000 0.276 212 K C -1.636 174.947 176.600 -0.029 0.000 1.099 212 K CA 0.127 56.400 56.287 -0.024 0.000 1.120 212 K CB -0.470 32.014 32.500 -0.027 0.000 0.877 212 K HN 0.702 nan 8.250 nan 0.000 0.472 213 P HA 0.271 nan 4.420 nan 0.000 0.273 213 P C -2.538 174.713 177.300 -0.082 0.000 1.531 213 P CA -1.616 61.459 63.100 -0.041 0.000 1.027 213 P CB 0.400 32.092 31.700 -0.013 0.000 1.387 214 P HA -0.042 nan 4.420 nan 0.000 0.264 214 P C -1.085 175.912 177.300 -0.504 0.000 1.183 214 P CA 0.255 63.201 63.100 -0.258 0.000 0.763 214 P CB 0.426 31.973 31.700 -0.255 0.000 0.807 215 Y N 3.210 123.200 120.300 -0.517 0.000 2.328 215 Y HA 0.372 4.924 4.550 0.002 0.000 0.333 215 Y C -0.743 174.931 175.900 -0.377 0.000 0.958 215 Y CA -0.829 57.007 58.100 -0.441 0.000 1.167 215 Y CB 0.874 39.222 38.460 -0.187 0.000 1.151 215 Y HN 0.284 nan 8.280 nan 0.000 0.470 216 Y N 6.072 126.086 120.300 -0.477 0.000 2.323 216 Y HA 0.352 4.903 4.550 0.003 0.000 0.331 216 Y C -0.245 175.485 175.900 -0.283 0.000 1.092 216 Y CA -1.183 56.764 58.100 -0.255 0.000 1.150 216 Y CB 0.863 39.222 38.460 -0.169 0.000 1.200 216 Y HN 0.333 nan 8.280 nan 0.000 0.472 217 L N 3.731 125.024 121.223 0.117 0.000 2.421 217 L HA 0.307 4.648 4.340 0.002 0.000 0.263 217 L C 0.172 177.058 176.870 0.026 0.000 1.122 217 L CA -0.651 54.237 54.840 0.079 0.000 0.804 217 L CB 0.984 43.098 42.059 0.092 0.000 1.150 217 L HN 0.625 nan 8.230 nan 0.000 0.457 218 K N 1.061 121.459 120.400 -0.004 0.000 2.118 218 K HA 0.424 4.745 4.320 0.002 0.000 0.264 218 K C -0.702 175.842 176.600 -0.094 0.000 1.000 218 K CA -0.534 55.731 56.287 -0.037 0.000 0.929 218 K CB 2.027 34.506 32.500 -0.035 0.000 1.021 218 K HN 0.411 nan 8.250 nan 0.000 0.463 219 V N 0.796 120.666 119.914 -0.074 0.000 2.347 219 V HA 0.556 4.677 4.120 0.002 0.000 0.280 219 V C -0.045 176.023 176.094 -0.043 0.000 1.021 219 V CA -0.900 61.359 62.300 -0.069 0.000 0.847 219 V CB 1.061 32.961 31.823 0.129 0.000 0.990 219 V HN 0.553 nan 8.190 nan 0.000 0.444 220 R N 2.719 123.023 120.500 -0.326 0.000 2.930 220 R HA 0.643 4.984 4.340 0.002 0.000 0.257 220 R C -0.998 175.149 176.300 -0.255 0.000 1.107 220 R CA -0.769 55.196 56.100 -0.226 0.000 0.999 220 R CB 2.313 32.492 30.300 -0.202 0.000 1.209 220 R HN 0.923 nan 8.270 nan 0.000 0.486 221 E N 0.614 120.892 120.200 0.129 0.000 2.235 221 E HA 0.131 4.482 4.350 0.002 0.000 0.252 221 E C -1.033 175.712 176.600 0.242 0.000 0.886 221 E CA -0.160 56.359 56.400 0.198 0.000 0.767 221 E CB 1.402 31.226 29.700 0.208 0.000 1.205 221 E HN 0.475 nan 8.360 nan 0.000 0.421 222 S N 5.058 120.913 115.700 0.257 0.000 2.571 222 S HA 0.078 4.549 4.470 0.002 0.000 0.297 222 S C -1.685 172.920 174.600 0.008 0.000 1.234 222 S CA -0.974 57.251 58.200 0.040 0.000 1.120 222 S CB 0.534 63.661 63.200 -0.121 0.000 0.923 222 S HN 0.423 nan 8.310 nan 0.000 0.504 223 P HA -0.029 nan 4.420 nan 0.000 0.229 223 P C 1.099 178.387 177.300 -0.020 0.000 1.150 223 P CA 1.081 64.185 63.100 0.007 0.000 0.765 223 P CB 0.046 31.752 31.700 0.010 0.000 0.783 224 T N -6.600 107.930 114.554 -0.040 0.000 3.075 224 T HA 0.167 4.518 4.350 0.002 0.000 0.251 224 T C 1.325 175.983 174.700 -0.071 0.000 0.979 224 T CA 0.496 62.566 62.100 -0.051 0.000 1.033 224 T CB -0.409 68.429 68.868 -0.049 0.000 1.104 224 T HN 0.026 nan 8.240 nan 0.000 0.473 225 E N 1.181 121.321 120.200 -0.099 0.000 2.511 225 E HA 0.642 4.993 4.350 0.002 0.000 0.214 225 E C 1.021 177.529 176.600 -0.153 0.000 1.062 225 E CA 0.020 56.339 56.400 -0.136 0.000 1.213 225 E CB -0.905 28.701 29.700 -0.157 0.000 1.214 225 E HN 1.195 nan 8.360 nan 0.000 0.441 226 G N 0.609 109.326 108.800 -0.139 0.000 2.593 226 G HA2 -0.170 3.791 3.960 0.002 0.000 0.237 226 G HA3 -0.170 3.791 3.960 0.002 0.000 0.237 226 G C -2.506 172.272 174.900 -0.204 0.000 1.312 226 G CA -0.362 44.617 45.100 -0.202 0.000 0.896 226 G HN 0.475 nan 8.290 nan 0.000 0.574 227 P HA 0.573 nan 4.420 nan 0.000 0.274 227 P C -0.673 176.526 177.300 -0.169 0.000 1.237 227 P CA 0.516 63.267 63.100 -0.581 0.000 0.793 227 P CB 0.485 31.438 31.700 -1.245 0.000 0.977 228 Y N -2.430 117.703 120.300 -0.279 0.000 2.741 228 Y HA 0.533 5.084 4.550 0.002 0.000 0.339 228 Y C -1.874 173.935 175.900 -0.152 0.000 1.226 228 Y CA -1.485 56.495 58.100 -0.200 0.000 1.072 228 Y CB 0.106 38.473 38.460 -0.156 0.000 1.331 228 Y HN 0.002 nan 8.280 nan 0.000 0.453 229 V N 2.134 121.910 119.914 -0.230 0.000 2.368 229 V HA 0.556 4.677 4.120 0.002 0.000 0.266 229 V C 0.373 176.387 176.094 -0.132 0.000 1.045 229 V CA -0.261 61.873 62.300 -0.276 0.000 0.899 229 V CB 0.124 31.742 31.823 -0.340 0.000 1.006 229 V HN 0.958 nan 8.190 nan 0.000 0.470 230 K N 2.997 123.268 120.400 -0.216 0.000 2.315 230 K HA 0.219 4.540 4.320 0.002 0.000 0.281 230 K C 0.486 177.120 176.600 0.057 0.000 1.086 230 K CA 0.426 56.698 56.287 -0.025 0.000 1.042 230 K CB -0.868 31.603 32.500 -0.049 0.000 0.949 230 K HN 0.890 nan 8.250 nan 0.000 0.450 231 D N -0.525 119.938 120.400 0.105 0.000 3.087 231 D HA -0.136 4.505 4.640 0.002 0.000 0.208 231 D C 0.016 176.360 176.300 0.073 0.000 1.030 231 D CA 0.480 54.532 54.000 0.087 0.000 0.976 231 D CB -1.707 39.147 40.800 0.089 0.000 1.063 231 D HN 0.643 nan 8.370 nan 0.000 0.443 232 L N 1.959 123.222 121.223 0.066 0.000 2.559 232 L HA 0.083 4.424 4.340 0.002 0.000 0.274 232 L C 1.176 178.075 176.870 0.050 0.000 1.205 232 L CA 0.723 55.600 54.840 0.062 0.000 0.907 232 L CB 0.593 42.676 42.059 0.041 0.000 1.153 232 L HN 0.187 nan 8.230 nan 0.000 0.490 233 T N 2.262 116.846 114.554 0.050 0.000 2.853 233 T HA 0.148 4.499 4.350 0.002 0.000 0.298 233 T C -0.085 174.600 174.700 -0.026 0.000 0.978 233 T CA -0.453 61.647 62.100 -0.000 0.000 1.152 233 T CB 0.305 69.161 68.868 -0.020 0.000 0.914 233 T HN 0.670 nan 8.240 nan 0.000 0.539 234 E N 2.592 122.754 120.200 -0.064 0.000 2.171 234 E HA 0.533 4.885 4.350 0.002 0.000 0.271 234 E C -0.990 175.510 176.600 -0.166 0.000 0.916 234 E CA -1.068 55.278 56.400 -0.091 0.000 0.774 234 E CB 2.108 31.770 29.700 -0.062 0.000 1.128 234 E HN 0.510 nan 8.360 nan 0.000 0.403 235 V N 4.745 124.515 119.914 -0.239 0.000 2.350 235 V HA 0.271 4.392 4.120 0.002 0.000 0.285 235 V C -2.195 173.760 176.094 -0.232 0.000 1.014 235 V CA -2.190 59.890 62.300 -0.366 0.000 0.831 235 V CB 1.100 32.427 31.823 -0.827 0.000 1.000 235 V HN 0.590 nan 8.190 nan 0.000 0.433 236 P HA 0.094 nan 4.420 nan 0.000 0.264 236 P C -0.637 176.656 177.300 -0.011 0.000 1.193 236 P CA 0.338 63.409 63.100 -0.047 0.000 0.763 236 P CB 0.836 32.520 31.700 -0.026 0.000 0.810 237 V N 2.440 122.404 119.914 0.083 0.000 2.483 237 V HA 0.448 4.569 4.120 0.002 0.000 0.297 237 V C 1.142 177.383 176.094 0.244 0.000 1.027 237 V CA -0.746 61.650 62.300 0.160 0.000 0.855 237 V CB 2.415 34.377 31.823 0.232 0.000 0.995 237 V HN 0.326 nan 8.190 nan 0.000 0.424 238 R N 2.402 122.975 120.500 0.121 0.000 2.246 238 R HA 0.382 4.724 4.340 0.002 0.000 0.199 238 R C 0.743 176.993 176.300 -0.082 0.000 0.984 238 R CA 0.981 57.142 56.100 0.102 0.000 1.015 238 R CB 1.038 31.373 30.300 0.059 0.000 0.930 238 R HN 0.977 nan 8.270 nan 0.000 0.475 239 G N -1.293 107.215 108.800 -0.486 0.000 2.682 239 G HA2 0.221 4.183 3.960 0.002 0.000 0.290 239 G HA3 0.221 4.183 3.960 0.002 0.000 0.290 239 G C 0.364 174.485 174.900 -1.298 0.000 1.425 239 G CA -0.737 43.762 45.100 -1.002 0.000 0.807 239 G HN -0.014 nan 8.290 nan 0.000 0.482 240 L N -0.192 120.411 121.223 -1.033 0.000 1.978 240 L HA -0.146 4.195 4.340 0.002 0.000 0.218 240 L C 2.735 179.479 176.870 -0.211 0.000 1.075 240 L CA 2.698 57.300 54.840 -0.398 0.000 0.767 240 L CB -0.215 41.757 42.059 -0.145 0.000 0.890 240 L HN 0.946 nan 8.230 nan 0.000 0.434 241 E N -0.276 119.811 120.200 -0.188 0.000 2.086 241 E HA -0.298 4.053 4.350 0.002 0.000 0.200 241 E C 1.978 178.548 176.600 -0.049 0.000 1.012 241 E CA 2.066 58.407 56.400 -0.097 0.000 0.812 241 E CB 0.008 29.654 29.700 -0.091 0.000 0.743 241 E HN 0.508 nan 8.360 nan 0.000 0.453 242 E N 0.136 120.299 120.200 -0.061 0.000 2.031 242 E HA -0.185 4.166 4.350 0.002 0.000 0.193 242 E C 2.294 179.027 176.600 0.221 0.000 0.994 242 E CA 1.101 57.553 56.400 0.088 0.000 0.800 242 E CB -0.186 29.564 29.700 0.085 0.000 0.752 242 E HN 0.352 nan 8.360 nan 0.000 0.447 243 I N 1.383 122.052 120.570 0.165 0.000 2.127 243 I HA -0.276 3.895 4.170 0.002 0.000 0.241 243 I C 2.496 178.777 176.117 0.273 0.000 1.075 243 I CA 1.308 62.796 61.300 0.313 0.000 1.334 243 I CB -0.064 38.184 38.000 0.414 0.000 1.040 243 I HN 0.146 nan 8.210 nan 0.000 0.405 244 I N -0.497 120.155 120.570 0.137 0.000 2.830 244 I HA -0.182 3.990 4.170 0.002 0.000 0.263 244 I C 2.442 178.586 176.117 0.045 0.000 1.230 244 I CA 1.251 62.594 61.300 0.072 0.000 1.480 244 I CB -0.530 37.475 38.000 0.008 0.000 1.095 244 I HN 0.154 nan 8.210 nan 0.000 0.455 245 R N 0.601 121.122 120.500 0.035 0.000 2.070 245 R HA -0.190 4.151 4.340 0.002 0.000 0.233 245 R C 1.832 178.072 176.300 -0.100 0.000 1.137 245 R CA 2.328 58.377 56.100 -0.086 0.000 0.945 245 R CB -0.792 29.405 30.300 -0.172 0.000 0.845 245 R HN 0.522 nan 8.270 nan 0.000 0.430 246 W N 0.374 121.745 121.300 0.118 0.000 2.467 246 W HA 0.037 4.698 4.660 0.002 0.000 0.275 246 W C 2.378 179.052 176.519 0.258 0.000 1.239 246 W CA 0.629 58.078 57.345 0.173 0.000 1.266 246 W CB -0.087 29.479 29.460 0.175 0.000 1.112 246 W HN 0.149 nan 8.180 nan 0.000 0.576 247 M N 0.247 120.086 119.600 0.398 0.000 2.086 247 M HA -0.244 4.237 4.480 0.002 0.000 0.261 247 M C 2.093 178.542 176.300 0.248 0.000 1.067 247 M CA 1.857 57.323 55.300 0.276 0.000 1.116 247 M CB -0.331 32.259 32.600 -0.016 0.000 1.348 247 M HN -0.044 nan 8.290 nan 0.000 0.407 248 R N 0.022 120.587 120.500 0.107 0.000 2.096 248 R HA -0.101 4.241 4.340 0.002 0.000 0.235 248 R C 2.104 178.433 176.300 0.047 0.000 1.127 248 R CA 1.259 57.387 56.100 0.045 0.000 0.968 248 R CB -0.218 30.068 30.300 -0.023 0.000 0.861 248 R HN 0.378 nan 8.270 nan 0.000 0.440 249 I N -0.277 120.309 120.570 0.027 0.000 2.072 249 I HA -0.180 3.991 4.170 0.002 0.000 0.235 249 I C 2.459 178.631 176.117 0.092 0.000 1.058 249 I CA 1.887 63.183 61.300 -0.006 0.000 1.320 249 I CB -1.562 36.376 38.000 -0.103 0.000 1.047 249 I HN 0.320 nan 8.210 nan 0.000 0.397 250 G N 0.593 109.535 108.800 0.238 0.000 2.505 250 G HA2 -0.324 3.637 3.960 0.002 0.000 0.220 250 G HA3 -0.324 3.637 3.960 0.002 0.000 0.220 250 G C 1.475 176.348 174.900 -0.044 0.000 1.145 250 G CA 1.126 46.320 45.100 0.156 0.000 0.761 250 G HN 0.363 nan 8.290 nan 0.000 0.571 251 D N 0.840 121.308 120.400 0.113 0.000 2.078 251 D HA -0.084 4.557 4.640 0.002 0.000 0.193 251 D C 2.638 178.933 176.300 -0.008 0.000 0.990 251 D CA 1.386 55.419 54.000 0.054 0.000 0.827 251 D CB -0.709 40.167 40.800 0.127 0.000 0.975 251 D HN 0.247 nan 8.370 nan 0.000 0.451 252 G N -0.303 108.500 108.800 0.004 0.000 2.843 252 G HA2 -0.119 3.843 3.960 0.002 0.000 0.205 252 G HA3 -0.119 3.843 3.960 0.002 0.000 0.205 252 G C 1.279 176.165 174.900 -0.024 0.000 1.160 252 G CA 0.703 45.795 45.100 -0.014 0.000 0.819 252 G HN 0.253 nan 8.290 nan 0.000 0.516 253 S N -0.963 114.716 115.700 -0.035 0.000 2.540 253 S HA 0.274 4.746 4.470 0.002 0.000 0.222 253 S C 1.328 175.894 174.600 -0.057 0.000 1.008 253 S CA -0.586 57.593 58.200 -0.035 0.000 0.939 253 S CB 0.115 63.308 63.200 -0.013 0.000 0.865 253 S HN 0.400 nan 8.310 nan 0.000 0.499 254 R N 1.514 121.967 120.500 -0.079 0.000 2.774 254 R HA 0.221 4.562 4.340 0.002 0.000 0.269 254 R C 0.068 176.310 176.300 -0.097 0.000 1.068 254 R CA 0.281 56.328 56.100 -0.088 0.000 1.180 254 R CB 0.176 30.427 30.300 -0.082 0.000 1.077 254 R HN 0.149 nan 8.270 nan 0.000 0.513 255 T N 1.281 115.747 114.554 -0.146 0.000 2.928 255 T HA 0.069 4.421 4.350 0.002 0.000 0.305 255 T C -0.160 174.442 174.700 -0.162 0.000 1.035 255 T CA -0.234 61.721 62.100 -0.241 0.000 1.145 255 T CB 0.577 69.102 68.868 -0.571 0.000 0.963 255 T HN 0.122 nan 8.240 nan 0.000 0.545 256 V N 3.535 123.368 119.914 -0.134 0.000 2.432 256 V HA 0.437 4.558 4.120 0.002 0.000 0.271 256 V C 0.783 176.844 176.094 -0.054 0.000 1.046 256 V CA -1.019 61.237 62.300 -0.073 0.000 0.945 256 V CB 0.654 32.446 31.823 -0.053 0.000 0.992 256 V HN 1.097 nan 8.190 nan 0.000 0.471 257 A N 4.553 127.358 122.820 -0.025 0.000 2.511 257 A HA 0.418 4.739 4.320 0.002 0.000 0.242 257 A C 0.776 178.363 177.584 0.005 0.000 1.069 257 A CA 0.139 52.178 52.037 0.003 0.000 0.763 257 A CB 0.114 19.120 19.000 0.010 0.000 1.001 257 A HN 1.130 nan 8.150 nan 0.000 0.498 258 S N 1.526 117.236 115.700 0.018 0.000 2.468 258 S HA 0.513 4.984 4.470 0.002 0.000 0.190 258 S C 0.467 175.078 174.600 0.019 0.000 1.445 258 S CA 0.129 58.338 58.200 0.016 0.000 1.084 258 S CB 0.078 63.289 63.200 0.019 0.000 1.175 258 S HN 1.060 nan 8.310 nan 0.000 0.484 259 T N -1.296 113.267 114.554 0.014 0.000 3.680 259 T HA 0.262 4.614 4.350 0.002 0.000 0.299 259 T C -0.053 174.652 174.700 0.010 0.000 0.922 259 T CA -0.236 61.873 62.100 0.014 0.000 1.100 259 T CB -0.227 68.651 68.868 0.017 0.000 1.149 259 T HN 0.336 nan 8.240 nan 0.000 0.507 260 K N 1.069 121.473 120.400 0.008 0.000 2.090 260 K HA 0.633 4.954 4.320 0.002 0.000 0.250 260 K C 1.129 177.731 176.600 0.003 0.000 1.004 260 K CA -0.749 55.541 56.287 0.005 0.000 0.919 260 K CB 0.623 33.126 32.500 0.004 0.000 1.045 260 K HN 0.148 nan 8.250 nan 0.000 0.471 261 M N 0.647 120.248 119.600 0.001 0.000 2.067 261 M HA -0.154 4.327 4.480 0.002 0.000 0.260 261 M C 0.042 176.340 176.300 -0.003 0.000 1.069 261 M CA 1.915 57.215 55.300 -0.001 0.000 1.117 261 M CB 0.197 32.797 32.600 -0.001 0.000 1.334 261 M HN 0.580 nan 8.290 nan 0.000 0.407 262 N N 1.222 119.920 118.700 -0.003 0.000 2.716 262 N HA 0.216 4.958 4.740 0.002 0.000 0.245 262 N C -2.129 173.379 175.510 -0.004 0.000 1.495 262 N CA -0.313 52.734 53.050 -0.005 0.000 0.759 262 N CB 0.593 39.077 38.487 -0.004 0.000 1.261 262 N HN 0.185 nan 8.380 nan 0.000 0.515 263 D N -0.517 119.879 120.400 -0.006 0.000 2.599 263 D HA 0.364 5.005 4.640 0.002 0.000 0.252 263 D C -0.850 175.444 176.300 -0.010 0.000 1.232 263 D CA -0.079 53.919 54.000 -0.004 0.000 0.819 263 D CB 1.944 42.745 40.800 0.001 0.000 1.401 263 D HN 0.096 nan 8.370 nan 0.000 0.429 264 T N 0.696 115.245 114.554 -0.008 0.000 2.884 264 T HA 0.196 4.547 4.350 0.002 0.000 0.298 264 T C 0.345 175.041 174.700 -0.006 0.000 0.998 264 T CA 0.020 62.111 62.100 -0.015 0.000 1.124 264 T CB 0.707 69.571 68.868 -0.007 0.000 0.931 264 T HN 0.242 nan 8.240 nan 0.000 0.531 265 S N 2.042 117.735 115.700 -0.012 0.000 2.673 265 S HA -0.031 4.440 4.470 0.002 0.000 0.308 265 S C 1.720 176.348 174.600 0.046 0.000 1.246 265 S CA -0.021 58.200 58.200 0.035 0.000 1.077 265 S CB 0.022 63.262 63.200 0.068 0.000 0.814 265 S HN 0.866 nan 8.310 nan 0.000 0.503 266 S N 4.905 120.626 115.700 0.035 0.000 2.537 266 S HA -0.014 4.457 4.470 0.002 0.000 0.240 266 S C 1.078 175.659 174.600 -0.031 0.000 0.981 266 S CA 0.601 58.802 58.200 0.001 0.000 0.948 266 S CB -0.128 63.070 63.200 -0.002 0.000 0.759 266 S HN 0.813 nan 8.310 nan 0.000 0.531 267 R N 1.383 121.889 120.500 0.011 0.000 2.613 267 R HA 0.243 4.584 4.340 0.002 0.000 0.361 267 R C -0.146 176.103 176.300 -0.085 0.000 1.072 267 R CA 0.219 56.267 56.100 -0.086 0.000 1.089 267 R CB 0.843 31.087 30.300 -0.093 0.000 1.343 267 R HN 0.479 nan 8.270 nan 0.000 0.571 268 S N 0.415 116.122 115.700 0.012 0.000 2.451 268 S HA 0.327 4.798 4.470 0.002 0.000 0.301 268 S C -0.324 174.192 174.600 -0.141 0.000 1.116 268 S CA -0.810 57.428 58.200 0.065 0.000 1.093 268 S CB 1.062 64.350 63.200 0.147 0.000 1.017 268 S HN 0.190 nan 8.310 nan 0.000 0.482 269 H N 2.011 121.133 119.070 0.087 0.000 2.473 269 H HA 0.668 5.225 4.556 0.002 0.000 0.327 269 H C -0.010 175.321 175.328 0.005 0.000 1.105 269 H CA -0.500 55.571 56.048 0.038 0.000 1.280 269 H CB 1.596 31.372 29.762 0.024 0.000 1.450 269 H HN 0.879 nan 8.280 nan 0.000 0.492 270 A N 2.895 125.779 122.820 0.106 0.000 2.355 270 A HA 0.512 4.833 4.320 0.002 0.000 0.317 270 A C -0.575 177.018 177.584 0.014 0.000 1.094 270 A CA -0.680 51.374 52.037 0.029 0.000 0.764 270 A CB 1.184 20.252 19.000 0.114 0.000 1.230 270 A HN 0.447 nan 8.150 nan 0.000 0.448 271 V N 2.952 122.725 119.914 -0.235 0.000 2.350 271 V HA 0.360 4.481 4.120 0.002 0.000 0.285 271 V C -0.934 175.199 176.094 0.064 0.000 1.014 271 V CA -0.250 61.905 62.300 -0.242 0.000 0.831 271 V CB 0.795 32.172 31.823 -0.744 0.000 1.000 271 V HN 0.776 nan 8.190 nan 0.000 0.433 272 F N 4.587 124.526 119.950 -0.018 0.000 2.415 272 F HA 0.701 5.230 4.527 0.002 0.000 0.348 272 F C 0.261 176.029 175.800 -0.053 0.000 1.119 272 F CA 0.016 57.897 58.000 -0.198 0.000 1.069 272 F CB 1.658 40.375 39.000 -0.472 0.000 1.124 272 F HN 0.484 nan 8.300 nan 0.000 0.472 273 T N 7.336 121.525 114.554 -0.609 0.000 2.928 273 T HA 0.583 4.934 4.350 0.002 0.000 0.296 273 T C -0.953 173.464 174.700 -0.471 0.000 1.000 273 T CA -0.626 61.275 62.100 -0.332 0.000 0.989 273 T CB 0.517 69.350 68.868 -0.058 0.000 1.005 273 T HN 0.502 nan 8.240 nan 0.000 0.442 274 I N 6.686 127.085 120.570 -0.285 0.000 2.328 274 I HA 0.374 4.545 4.170 0.002 0.000 0.287 274 I C 0.732 176.786 176.117 -0.105 0.000 1.012 274 I CA -0.982 60.200 61.300 -0.198 0.000 1.195 274 I CB 1.503 39.449 38.000 -0.090 0.000 1.350 274 I HN 0.586 nan 8.210 nan 0.000 0.464 275 M N 7.122 126.665 119.600 -0.095 0.000 2.108 275 M HA 0.491 4.973 4.480 0.002 0.000 0.354 275 M C -1.278 174.978 176.300 -0.074 0.000 1.229 275 M CA -0.498 54.767 55.300 -0.059 0.000 1.081 275 M CB 1.657 34.231 32.600 -0.044 0.000 1.606 275 M HN 0.489 nan 8.290 nan 0.000 0.467 276 L N 4.199 125.370 121.223 -0.086 0.000 2.316 276 L HA 0.578 4.919 4.340 0.002 0.000 0.280 276 L C -0.941 175.889 176.870 -0.066 0.000 1.006 276 L CA -0.051 54.713 54.840 -0.127 0.000 0.836 276 L CB 1.288 43.183 42.059 -0.274 0.000 1.221 276 L HN 0.912 nan 8.230 nan 0.000 0.418 277 K N 4.478 124.869 120.400 -0.014 0.000 2.307 277 K HA 0.364 4.685 4.320 0.002 0.000 0.263 277 K C -1.042 175.572 176.600 0.022 0.000 0.973 277 K CA -0.557 55.728 56.287 -0.003 0.000 0.846 277 K CB 1.230 33.718 32.500 -0.020 0.000 1.100 277 K HN 0.791 nan 8.250 nan 0.000 0.438 278 Q N 6.187 125.973 119.800 -0.024 0.000 2.331 278 Q HA 0.307 4.648 4.340 0.002 0.000 0.257 278 Q C -0.941 174.933 176.000 -0.209 0.000 0.957 278 Q CA -0.591 55.060 55.803 -0.254 0.000 0.923 278 Q CB 0.757 29.454 28.738 -0.067 0.000 1.212 278 Q HN 0.603 nan 8.270 nan 0.000 0.443 279 I N 2.555 122.964 120.570 -0.269 0.000 2.441 279 I HA 0.407 4.578 4.170 0.002 0.000 0.295 279 I C -0.291 175.760 176.117 -0.111 0.000 0.994 279 I CA -0.927 60.292 61.300 -0.134 0.000 1.144 279 I CB 1.499 39.437 38.000 -0.104 0.000 1.314 279 I HN 0.684 nan 8.210 nan 0.000 0.445 289 T N 1.178 115.744 114.554 0.021 0.000 2.916 289 T HA 0.632 4.983 4.350 0.002 0.000 0.298 289 T C -1.815 172.886 174.700 0.003 0.000 1.031 289 T CA 0.512 62.614 62.100 0.004 0.000 0.993 289 T CB 1.801 70.665 68.868 -0.007 0.000 1.045 289 T HN 0.760 nan 8.240 nan 0.000 0.454 290 E N 2.957 123.144 120.200 -0.022 0.000 2.413 290 E HA 0.733 5.085 4.350 0.002 0.000 0.277 290 E C -1.273 175.303 176.600 -0.041 0.000 0.958 290 E CA -1.166 55.214 56.400 -0.033 0.000 0.779 290 E CB 2.306 31.983 29.700 -0.039 0.000 1.278 290 E HN 0.917 nan 8.360 nan 0.000 0.456 291 R N -0.260 120.213 120.500 -0.045 0.000 2.710 291 R HA 0.653 4.995 4.340 0.002 0.000 0.270 291 R C -1.700 174.573 176.300 -0.045 0.000 1.021 291 R CA -0.780 55.291 56.100 -0.048 0.000 0.889 291 R CB 1.787 32.052 30.300 -0.059 0.000 1.243 291 R HN 0.568 nan 8.270 nan 0.000 0.464 292 S N 0.327 115.999 115.700 -0.048 0.000 2.547 292 S HA 0.635 5.106 4.470 0.002 0.000 0.281 292 S C -0.758 173.809 174.600 -0.055 0.000 1.118 292 S CA -0.941 57.236 58.200 -0.039 0.000 0.947 292 S CB 1.649 64.838 63.200 -0.018 0.000 1.053 292 S HN 0.802 nan 8.310 nan 0.000 0.482 293 S N 1.516 117.167 115.700 -0.082 0.000 2.638 293 S HA 0.829 5.300 4.470 0.002 0.000 0.298 293 S C -0.359 174.288 174.600 0.077 0.000 1.111 293 S CA -1.219 56.911 58.200 -0.116 0.000 1.027 293 S CB 1.004 64.119 63.200 -0.143 0.000 1.064 293 S HN 0.996 nan 8.310 nan 0.000 0.525 294 R N 0.267 120.949 120.500 0.304 0.000 2.561 294 R HA 0.681 5.022 4.340 0.002 0.000 0.297 294 R C -1.515 174.870 176.300 0.141 0.000 0.969 294 R CA -0.692 55.508 56.100 0.167 0.000 0.879 294 R CB 0.634 30.994 30.300 0.101 0.000 1.178 294 R HN 0.660 nan 8.270 nan 0.000 0.445 295 I N 3.205 123.814 120.570 0.066 0.000 2.315 295 I HA 0.373 4.545 4.170 0.002 0.000 0.291 295 I C 0.187 176.354 176.117 0.084 0.000 1.006 295 I CA -0.647 60.710 61.300 0.094 0.000 1.265 295 I CB 1.398 39.449 38.000 0.084 0.000 1.387 295 I HN 0.514 nan 8.210 nan 0.000 0.475 296 R N 6.955 127.530 120.500 0.125 0.000 2.343 296 R HA 0.684 5.025 4.340 0.002 0.000 0.320 296 R C -1.453 174.945 176.300 0.163 0.000 0.956 296 R CA -0.618 55.555 56.100 0.122 0.000 0.836 296 R CB 1.128 31.500 30.300 0.119 0.000 1.151 296 R HN 0.588 nan 8.270 nan 0.000 0.450 297 L N 4.636 125.966 121.223 0.179 0.000 2.372 297 L HA 0.514 4.855 4.340 0.002 0.000 0.274 297 L C -0.992 175.986 176.870 0.180 0.000 0.988 297 L CA -1.009 53.946 54.840 0.192 0.000 0.833 297 L CB 2.070 44.272 42.059 0.237 0.000 1.236 297 L HN 0.289 nan 8.230 nan 0.000 0.410 298 V N 1.402 121.422 119.914 0.176 0.000 2.448 298 V HA 0.319 4.440 4.120 0.002 0.000 0.295 298 V C -0.711 175.486 176.094 0.172 0.000 1.025 298 V CA -0.492 61.911 62.300 0.172 0.000 0.859 298 V CB 2.194 34.130 31.823 0.189 0.000 0.988 298 V HN 0.594 nan 8.190 nan 0.000 0.431 299 D N 4.755 125.244 120.400 0.148 0.000 2.485 299 D HA 0.373 5.014 4.640 0.002 0.000 0.229 299 D C -0.068 176.319 176.300 0.145 0.000 1.101 299 D CA -0.157 53.922 54.000 0.131 0.000 0.906 299 D CB 0.630 41.494 40.800 0.107 0.000 1.019 299 D HN 0.382 nan 8.370 nan 0.000 0.516 300 L N 1.609 122.938 121.223 0.177 0.000 2.473 300 L HA 0.300 4.641 4.340 0.002 0.000 0.268 300 L C 1.082 178.029 176.870 0.129 0.000 1.215 300 L CA -0.678 54.310 54.840 0.247 0.000 0.823 300 L CB 0.580 42.775 42.059 0.228 0.000 1.099 300 L HN 0.362 nan 8.230 nan 0.000 0.483 301 A N 1.757 124.624 122.820 0.078 0.000 2.462 301 A HA 0.402 4.724 4.320 0.002 0.000 0.243 301 A C 0.707 178.228 177.584 -0.106 0.000 1.076 301 A CA 0.119 52.044 52.037 -0.187 0.000 0.773 301 A CB -0.050 18.623 19.000 -0.544 0.000 1.010 301 A HN 0.832 nan 8.150 nan 0.000 0.493 302 G N 0.543 109.277 108.800 -0.110 0.000 2.670 302 G HA2 0.273 4.234 3.960 0.002 0.000 0.233 302 G HA3 0.273 4.234 3.960 0.002 0.000 0.233 302 G C 0.958 175.767 174.900 -0.151 0.000 1.251 302 G CA 0.367 45.388 45.100 -0.130 0.000 0.849 302 G HN 1.639 nan 8.290 nan 0.000 0.588 303 S N -0.601 114.987 115.700 -0.188 0.000 2.554 303 S HA 0.192 4.664 4.470 0.002 0.000 0.226 303 S C 0.351 174.945 174.600 -0.009 0.000 0.980 303 S CA -0.274 57.840 58.200 -0.143 0.000 0.939 303 S CB 0.233 63.261 63.200 -0.287 0.000 0.832 303 S HN 0.594 nan 8.310 nan 0.000 0.486 304 E N 2.128 122.321 120.200 -0.012 0.000 2.408 304 E HA 0.511 4.863 4.350 0.002 0.000 0.259 304 E C 0.878 177.496 176.600 0.031 0.000 1.110 304 E CA 0.091 56.501 56.400 0.016 0.000 0.929 304 E CB 0.158 29.862 29.700 0.008 0.000 0.971 304 E HN 0.549 nan 8.360 nan 0.000 0.438 321 N N 2.390 121.007 118.700 -0.139 0.000 2.225 321 N HA 0.394 5.135 4.740 0.002 0.000 0.298 321 N C 0.830 176.259 175.510 -0.135 0.000 1.076 321 N CA -0.539 52.445 53.050 -0.110 0.000 0.792 321 N CB 1.806 40.248 38.487 -0.075 0.000 1.498 321 N HN 0.769 nan 8.380 nan 0.000 0.474 322 I N 3.330 123.815 120.570 -0.143 0.000 2.479 322 I HA -0.262 3.910 4.170 0.002 0.000 0.258 322 I C 1.155 177.172 176.117 -0.167 0.000 1.165 322 I CA 1.688 62.863 61.300 -0.208 0.000 1.422 322 I CB -0.016 37.860 38.000 -0.207 0.000 1.087 322 I HN 0.616 nan 8.210 nan 0.000 0.441 323 N N -0.106 118.537 118.700 -0.095 0.000 2.508 323 N HA -0.067 4.674 4.740 0.002 0.000 0.186 323 N C 1.625 177.126 175.510 -0.014 0.000 1.034 323 N CA 0.295 53.316 53.050 -0.049 0.000 0.885 323 N CB 0.012 38.482 38.487 -0.028 0.000 1.135 323 N HN 0.059 nan 8.380 nan 0.000 0.435 324 K N 0.174 120.556 120.400 -0.029 0.000 2.635 324 K HA -0.364 3.958 4.320 0.002 0.000 0.203 324 K C 1.719 178.316 176.600 -0.005 0.000 0.873 324 K CA 2.360 58.633 56.287 -0.024 0.000 0.919 324 K CB -0.564 31.905 32.500 -0.050 0.000 1.309 324 K HN 0.071 nan 8.250 nan 0.000 0.542 325 S N -0.061 115.650 115.700 0.018 0.000 2.344 325 S HA -0.093 4.378 4.470 0.002 0.000 0.217 325 S C 1.557 176.156 174.600 -0.003 0.000 1.033 325 S CA 1.290 59.495 58.200 0.009 0.000 1.017 325 S CB -0.295 62.940 63.200 0.059 0.000 0.941 325 S HN 0.389 nan 8.310 nan 0.000 0.430 326 L N 1.365 122.651 121.223 0.105 0.000 2.141 326 L HA -0.083 4.258 4.340 0.002 0.000 0.209 326 L C 2.496 179.405 176.870 0.065 0.000 1.094 326 L CA 2.250 57.161 54.840 0.119 0.000 0.763 326 L CB -1.372 40.822 42.059 0.225 0.000 0.908 326 L HN 0.472 nan 8.230 nan 0.000 0.437 327 T N -1.603 112.982 114.554 0.051 0.000 2.851 327 T HA -0.160 4.191 4.350 0.002 0.000 0.262 327 T C 1.962 176.673 174.700 0.018 0.000 1.043 327 T CA 1.987 64.117 62.100 0.050 0.000 1.140 327 T CB -0.388 68.509 68.868 0.047 0.000 0.872 327 T HN 0.594 nan 8.240 nan 0.000 0.446 328 T N 0.732 115.283 114.554 -0.004 0.000 2.962 328 T HA 0.058 4.409 4.350 0.002 0.000 0.270 328 T C 2.006 176.674 174.700 -0.053 0.000 1.088 328 T CA 0.797 62.883 62.100 -0.023 0.000 1.127 328 T CB -0.638 68.217 68.868 -0.022 0.000 0.883 328 T HN 0.337 nan 8.240 nan 0.000 0.493 329 L N 1.372 122.553 121.223 -0.069 0.000 1.994 329 L HA 0.033 4.375 4.340 0.002 0.000 0.208 329 L C 2.742 179.505 176.870 -0.179 0.000 1.071 329 L CA 2.470 57.237 54.840 -0.122 0.000 0.745 329 L CB -1.627 40.353 42.059 -0.131 0.000 0.892 329 L HN 0.484 nan 8.230 nan 0.000 0.431 330 G N -0.007 108.668 108.800 -0.208 0.000 2.556 330 G HA2 -0.348 3.614 3.960 0.002 0.000 0.220 330 G HA3 -0.348 3.614 3.960 0.002 0.000 0.220 330 G C 1.624 176.448 174.900 -0.127 0.000 1.156 330 G CA 1.059 45.940 45.100 -0.364 0.000 0.766 330 G HN 0.430 nan 8.290 nan 0.000 0.583 331 R N -0.345 120.129 120.500 -0.043 0.000 2.127 331 R HA -0.011 4.331 4.340 0.002 0.000 0.238 331 R C 2.636 178.897 176.300 -0.066 0.000 1.134 331 R CA 1.042 57.131 56.100 -0.019 0.000 0.975 331 R CB -0.453 29.835 30.300 -0.021 0.000 0.865 331 R HN 0.351 nan 8.270 nan 0.000 0.447 332 V N 1.342 121.187 119.914 -0.114 0.000 2.229 332 V HA -0.226 3.895 4.120 0.002 0.000 0.243 332 V C 2.231 178.253 176.094 -0.120 0.000 1.042 332 V CA 1.813 64.013 62.300 -0.168 0.000 1.000 332 V CB -0.390 31.317 31.823 -0.193 0.000 0.637 332 V HN 0.221 nan 8.190 nan 0.000 0.446 333 I N 0.781 121.282 120.570 -0.115 0.000 2.185 333 I HA -0.343 3.829 4.170 0.002 0.000 0.246 333 I C 2.638 178.754 176.117 -0.002 0.000 1.088 333 I CA 1.740 63.001 61.300 -0.064 0.000 1.347 333 I CB -0.680 37.245 38.000 -0.125 0.000 1.041 333 I HN 0.324 nan 8.210 nan 0.000 0.415 334 A N 0.668 123.500 122.820 0.019 0.000 1.908 334 A HA -0.193 4.128 4.320 0.002 0.000 0.218 334 A C 2.571 180.167 177.584 0.019 0.000 1.181 334 A CA 2.057 54.131 52.037 0.062 0.000 0.627 334 A CB -0.914 18.141 19.000 0.091 0.000 0.818 334 A HN 0.454 nan 8.150 nan 0.000 0.445 335 A N -0.255 122.551 122.820 -0.023 0.000 1.877 335 A HA -0.039 4.282 4.320 0.002 0.000 0.216 335 A C 2.078 179.646 177.584 -0.028 0.000 1.186 335 A CA 1.504 53.515 52.037 -0.042 0.000 0.620 335 A CB -0.629 18.309 19.000 -0.103 0.000 0.822 335 A HN 0.472 nan 8.150 nan 0.000 0.443 336 L N -1.341 119.864 121.223 -0.030 0.000 2.465 336 L HA -0.067 4.275 4.340 0.002 0.000 0.224 336 L C 2.519 179.405 176.870 0.027 0.000 1.145 336 L CA 0.590 55.432 54.840 0.003 0.000 0.834 336 L CB -0.534 41.534 42.059 0.016 0.000 0.944 336 L HN 0.534 nan 8.230 nan 0.000 0.451 337 A N 0.135 122.973 122.820 0.031 0.000 2.453 337 A HA 0.226 4.548 4.320 0.002 0.000 0.225 337 A C 1.025 178.629 177.584 0.033 0.000 2.127 337 A CA 0.619 52.680 52.037 0.041 0.000 0.864 337 A CB -0.907 18.127 19.000 0.057 0.000 1.440 337 A HN 0.254 nan 8.150 nan 0.000 0.566 365 V N 5.743 125.600 119.914 -0.094 0.000 2.470 365 V HA 0.272 4.393 4.120 0.002 0.000 0.276 365 V C -1.362 174.561 176.094 -0.284 0.000 1.040 365 V CA -0.994 61.141 62.300 -0.276 0.000 1.008 365 V CB 1.311 32.812 31.823 -0.537 0.000 0.990 365 V HN 0.843 nan 8.190 nan 0.000 0.477 366 P HA 0.143 nan 4.420 nan 0.000 0.220 366 P C 0.304 177.587 177.300 -0.028 0.000 1.778 366 P CA -0.183 62.862 63.100 -0.092 0.000 0.912 366 P CB -0.087 31.570 31.700 -0.072 0.000 1.861 367 Y N 1.634 121.984 120.300 0.084 0.000 2.207 367 Y HA -0.194 4.359 4.550 0.004 0.000 0.287 367 Y C 2.552 178.584 175.900 0.219 0.000 1.156 367 Y CA 1.509 59.698 58.100 0.150 0.000 1.182 367 Y CB -0.554 38.028 38.460 0.203 0.000 0.979 367 Y HN 0.191 nan 8.280 nan 0.000 0.521 368 R N -0.161 120.515 120.500 0.294 0.000 2.310 368 R HA -0.003 4.338 4.340 0.002 0.000 0.202 368 R C 0.151 176.406 176.300 -0.074 0.000 0.933 368 R CA 0.839 56.937 56.100 -0.003 0.000 1.054 368 R CB -0.296 29.820 30.300 -0.306 0.000 0.985 368 R HN 0.170 nan 8.270 nan 0.000 0.489 369 D N 1.522 121.917 120.400 -0.009 0.000 2.378 369 D HA -0.019 4.622 4.640 0.002 0.000 0.227 369 D C 0.218 176.496 176.300 -0.037 0.000 1.012 369 D CA 0.705 54.681 54.000 -0.040 0.000 0.905 369 D CB 0.372 41.154 40.800 -0.029 0.000 0.895 369 D HN 0.327 nan 8.370 nan 0.000 0.532 370 S N -1.795 113.902 115.700 -0.006 0.000 2.588 370 S HA 0.270 4.742 4.470 0.002 0.000 0.269 370 S C 0.688 175.320 174.600 0.053 0.000 1.157 370 S CA -0.759 57.440 58.200 -0.002 0.000 0.824 370 S CB 1.141 64.341 63.200 -0.001 0.000 1.126 370 S HN -0.224 nan 8.310 nan 0.000 0.464 371 V N 2.386 122.323 119.914 0.038 0.000 2.346 371 V HA 0.015 4.136 4.120 0.002 0.000 0.244 371 V C 2.388 178.571 176.094 0.149 0.000 1.037 371 V CA 1.746 64.107 62.300 0.101 0.000 1.029 371 V CB -0.962 30.895 31.823 0.057 0.000 0.663 371 V HN 0.786 nan 8.190 nan 0.000 0.454 372 L N 1.293 122.555 121.223 0.066 0.000 1.989 372 L HA -0.182 4.160 4.340 0.002 0.000 0.211 372 L C 2.687 179.576 176.870 0.032 0.000 1.071 372 L CA 2.909 57.756 54.840 0.011 0.000 0.749 372 L CB -0.993 40.939 42.059 -0.212 0.000 0.890 372 L HN 0.574 nan 8.230 nan 0.000 0.431 373 T N -4.417 110.167 114.554 0.049 0.000 2.962 373 T HA -0.231 4.121 4.350 0.002 0.000 0.270 373 T C 1.585 176.423 174.700 0.230 0.000 1.088 373 T CA 1.037 63.200 62.100 0.105 0.000 1.127 373 T CB -0.922 68.007 68.868 0.102 0.000 0.883 373 T HN 0.570 nan 8.240 nan 0.000 0.493 374 W N 1.206 122.523 121.300 0.028 0.000 2.476 374 W HA 0.380 5.041 4.660 0.001 0.000 0.281 374 W C 1.694 178.194 176.519 -0.030 0.000 1.230 374 W CA -0.126 57.225 57.345 0.010 0.000 1.287 374 W CB -0.271 29.184 29.460 -0.008 0.000 1.108 374 W HN 0.193 nan 8.180 nan 0.000 0.567 375 L N -0.319 120.911 121.223 0.012 0.000 2.270 375 L HA -0.041 4.300 4.340 0.002 0.000 0.210 375 L C 1.867 178.669 176.870 -0.114 0.000 1.104 375 L CA 0.624 55.398 54.840 -0.110 0.000 0.804 375 L CB -0.325 41.772 42.059 0.062 0.000 0.937 375 L HN -0.110 nan 8.230 nan 0.000 0.450 376 L N -0.576 120.611 121.223 -0.061 0.000 2.592 376 L HA -0.031 4.310 4.340 0.002 0.000 0.227 376 L C 2.234 179.029 176.870 -0.126 0.000 1.127 376 L CA 0.052 54.849 54.840 -0.071 0.000 0.884 376 L CB -0.364 41.656 42.059 -0.065 0.000 1.065 376 L HN 0.244 nan 8.230 nan 0.000 0.457 377 K N 1.213 121.470 120.400 -0.238 0.000 2.071 377 K HA -0.327 3.994 4.320 0.002 0.000 0.217 377 K C 1.441 177.758 176.600 -0.471 0.000 1.054 377 K CA 2.595 58.557 56.287 -0.541 0.000 0.937 377 K CB -0.023 32.007 32.500 -0.782 0.000 0.719 377 K HN 0.226 nan 8.250 nan 0.000 0.454 378 D N -0.565 119.634 120.400 -0.336 0.000 2.183 378 D HA -0.018 4.623 4.640 0.002 0.000 0.203 378 D C 1.677 177.917 176.300 -0.100 0.000 0.969 378 D CA 0.945 54.810 54.000 -0.226 0.000 0.842 378 D CB 0.089 40.756 40.800 -0.221 0.000 0.957 378 D HN 0.141 nan 8.370 nan 0.000 0.484 379 S N -0.796 114.869 115.700 -0.059 0.000 2.461 379 S HA 0.075 4.546 4.470 0.002 0.000 0.228 379 S C 1.089 175.736 174.600 0.077 0.000 1.005 379 S CA 0.258 58.478 58.200 0.033 0.000 0.942 379 S CB 0.122 63.357 63.200 0.059 0.000 0.776 379 S HN 0.252 nan 8.310 nan 0.000 0.514 380 L N 1.110 122.368 121.223 0.058 0.000 3.029 380 L HA 0.463 4.805 4.340 0.002 0.000 0.231 380 L C 1.199 178.171 176.870 0.170 0.000 1.327 380 L CA -0.117 54.799 54.840 0.127 0.000 1.166 380 L CB 0.222 42.367 42.059 0.143 0.000 1.532 380 L HN 0.349 nan 8.230 nan 0.000 0.473 381 G N -1.267 107.601 108.800 0.114 0.000 2.421 381 G HA2 -0.163 3.799 3.960 0.002 0.000 0.188 381 G HA3 -0.163 3.799 3.960 0.002 0.000 0.188 381 G C 0.521 175.455 174.900 0.055 0.000 1.001 381 G CA -0.355 44.817 45.100 0.120 0.000 0.693 381 G HN 0.534 nan 8.290 nan 0.000 0.479 382 G N 0.431 109.224 108.800 -0.011 0.000 2.546 382 G HA2 0.393 4.354 3.960 0.002 0.000 0.239 382 G HA3 0.393 4.354 3.960 0.002 0.000 0.239 382 G C 0.269 175.171 174.900 0.003 0.000 1.476 382 G CA 0.327 45.404 45.100 -0.039 0.000 1.064 382 G HN 0.825 nan 8.290 nan 0.000 0.561 383 N N -0.494 118.206 118.700 -0.000 0.000 2.739 383 N HA 0.301 5.043 4.740 0.002 0.000 0.266 383 N C -0.795 174.776 175.510 0.102 0.000 1.168 383 N CA 0.029 53.105 53.050 0.045 0.000 1.055 383 N CB 0.328 38.841 38.487 0.044 0.000 1.393 383 N HN 0.340 nan 8.380 nan 0.000 0.514 384 S N 2.024 117.786 115.700 0.103 0.000 2.603 384 S HA 0.276 4.748 4.470 0.002 0.000 0.274 384 S C -1.176 173.485 174.600 0.103 0.000 1.168 384 S CA -0.953 57.326 58.200 0.132 0.000 0.963 384 S CB 0.530 63.793 63.200 0.105 0.000 1.078 384 S HN 0.577 nan 8.310 nan 0.000 0.477 385 K N 2.560 122.996 120.400 0.059 0.000 2.339 385 K HA 0.583 4.904 4.320 0.002 0.000 0.286 385 K C -0.791 175.804 176.600 -0.008 0.000 1.050 385 K CA 0.331 56.520 56.287 -0.165 0.000 0.956 385 K CB 0.777 32.895 32.500 -0.637 0.000 0.990 385 K HN 0.528 nan 8.250 nan 0.000 0.475 386 T N 2.541 117.186 114.554 0.152 0.000 2.952 386 T HA 0.691 5.043 4.350 0.002 0.000 0.305 386 T C -1.626 173.284 174.700 0.350 0.000 1.064 386 T CA -0.654 61.645 62.100 0.332 0.000 1.008 386 T CB 1.613 70.625 68.868 0.241 0.000 1.078 386 T HN 0.635 nan 8.240 nan 0.000 0.459 387 A N 3.516 126.439 122.820 0.171 0.000 2.371 387 A HA 0.852 5.174 4.320 0.002 0.000 0.311 387 A C -0.540 176.764 177.584 -0.466 0.000 1.068 387 A CA -0.779 51.158 52.037 -0.167 0.000 0.744 387 A CB 1.410 20.079 19.000 -0.552 0.000 1.239 387 A HN 0.860 nan 8.150 nan 0.000 0.435 388 M N 3.508 122.779 119.600 -0.549 0.000 2.238 388 M HA 0.607 5.088 4.480 0.002 0.000 0.350 388 M C -1.643 174.352 176.300 -0.507 0.000 1.138 388 M CA -0.479 54.262 55.300 -0.932 0.000 1.040 388 M CB 0.532 32.691 32.600 -0.736 0.000 1.639 388 M HN 0.591 nan 8.290 nan 0.000 0.451 389 I N 5.015 125.331 120.570 -0.424 0.000 2.371 389 I HA 0.360 4.532 4.170 0.002 0.000 0.282 389 I C 0.055 176.091 176.117 -0.135 0.000 1.031 389 I CA -0.744 60.423 61.300 -0.222 0.000 1.180 389 I CB 1.296 39.214 38.000 -0.136 0.000 1.336 389 I HN 0.795 nan 8.210 nan 0.000 0.467 390 A N 6.019 128.735 122.820 -0.174 0.000 2.444 390 A HA 0.337 4.658 4.320 0.002 0.000 0.273 390 A C -0.037 177.503 177.584 -0.074 0.000 1.136 390 A CA -0.141 51.843 52.037 -0.089 0.000 0.799 390 A CB -0.122 18.737 19.000 -0.236 0.000 1.081 390 A HN 0.795 nan 8.150 nan 0.000 0.509 391 C N 3.510 122.814 119.300 0.005 0.000 2.350 391 C HA 0.676 5.137 4.460 0.002 0.000 0.348 391 C C 0.366 175.342 174.990 -0.023 0.000 1.260 391 C CA -0.353 58.656 59.018 -0.015 0.000 1.966 391 C CB -0.760 26.981 27.740 0.003 0.000 2.380 391 C HN 0.742 nan 8.230 nan 0.000 0.535 392 I N 0.513 121.054 120.570 -0.050 0.000 2.647 392 I HA 0.603 4.774 4.170 0.002 0.000 0.295 392 I C -0.165 175.917 176.117 -0.058 0.000 1.078 392 I CA -0.225 61.043 61.300 -0.052 0.000 1.048 392 I CB 1.758 39.714 38.000 -0.074 0.000 1.239 392 I HN 0.498 nan 8.210 nan 0.000 0.421 393 S N 5.215 120.892 115.700 -0.038 0.000 2.565 393 S HA 0.453 4.924 4.470 0.002 0.000 0.274 393 S C -1.472 173.103 174.600 -0.042 0.000 1.309 393 S CA -1.243 56.940 58.200 -0.028 0.000 1.043 393 S CB 0.810 64.016 63.200 0.011 0.000 0.939 393 S HN 0.691 nan 8.310 nan 0.000 0.504 394 P HA 0.061 nan 4.420 nan 0.000 0.245 394 P C 0.870 178.176 177.300 0.010 0.000 1.212 394 P CA 0.661 63.656 63.100 -0.174 0.000 0.774 394 P CB -0.146 31.237 31.700 -0.527 0.000 0.999 395 T N -6.212 108.406 114.554 0.107 0.000 2.955 395 T HA 0.104 4.455 4.350 0.002 0.000 0.251 395 T C 0.555 175.336 174.700 0.135 0.000 1.002 395 T CA -0.043 62.159 62.100 0.170 0.000 0.970 395 T CB -0.297 68.695 68.868 0.207 0.000 1.091 395 T HN -0.161 nan 8.240 nan 0.000 0.495 396 D N 0.712 121.170 120.400 0.097 0.000 2.380 396 D HA 0.207 4.848 4.640 0.002 0.000 0.230 396 D C 0.145 176.507 176.300 0.103 0.000 1.154 396 D CA -0.574 53.484 54.000 0.097 0.000 0.859 396 D CB 0.966 41.802 40.800 0.061 0.000 1.045 396 D HN 0.229 nan 8.370 nan 0.000 0.495 397 Y N 4.066 124.393 120.300 0.046 0.000 2.092 397 Y HA -0.202 4.348 4.550 0.001 0.000 0.282 397 Y C 1.300 177.228 175.900 0.046 0.000 1.126 397 Y CA 1.893 60.022 58.100 0.049 0.000 1.111 397 Y CB 0.272 38.761 38.460 0.049 0.000 0.987 397 Y HN 0.353 nan 8.280 nan 0.000 0.489 398 D N -0.386 120.150 120.400 0.227 0.000 2.149 398 D HA -0.142 4.499 4.640 0.002 0.000 0.201 398 D C 1.863 178.165 176.300 0.005 0.000 0.972 398 D CA 1.222 55.294 54.000 0.121 0.000 0.835 398 D CB -0.280 40.630 40.800 0.182 0.000 0.966 398 D HN 0.272 nan 8.370 nan 0.000 0.476 399 E N 0.165 120.381 120.200 0.027 0.000 2.153 399 E HA -0.107 4.244 4.350 0.002 0.000 0.194 399 E C 2.028 178.618 176.600 -0.018 0.000 0.988 399 E CA 0.946 57.356 56.400 0.016 0.000 0.811 399 E CB -0.370 29.348 29.700 0.029 0.000 0.746 399 E HN 0.266 nan 8.360 nan 0.000 0.466 400 T N 1.304 115.816 114.554 -0.071 0.000 2.809 400 T HA -0.089 4.262 4.350 0.002 0.000 0.260 400 T C 1.845 176.445 174.700 -0.166 0.000 1.039 400 T CA 0.680 62.716 62.100 -0.108 0.000 1.141 400 T CB -0.224 68.575 68.868 -0.116 0.000 0.869 400 T HN 0.054 nan 8.240 nan 0.000 0.437 401 L N 1.344 122.417 121.223 -0.250 0.000 2.081 401 L HA -0.104 4.238 4.340 0.002 0.000 0.212 401 L C 2.383 179.173 176.870 -0.133 0.000 1.080 401 L CA 1.740 56.450 54.840 -0.216 0.000 0.754 401 L CB -0.858 41.041 42.059 -0.267 0.000 0.893 401 L HN 0.116 nan 8.230 nan 0.000 0.433 402 S N -1.150 114.493 115.700 -0.096 0.000 2.338 402 S HA -0.182 4.289 4.470 0.002 0.000 0.218 402 S C 1.773 176.338 174.600 -0.059 0.000 1.032 402 S CA 1.702 59.843 58.200 -0.098 0.000 0.999 402 S CB -0.670 62.519 63.200 -0.019 0.000 0.905 402 S HN 0.606 nan 8.310 nan 0.000 0.439 403 T N 3.426 118.018 114.554 0.064 0.000 2.624 403 T HA -0.145 4.206 4.350 0.002 0.000 0.268 403 T C 1.774 176.448 174.700 -0.044 0.000 1.041 403 T CA 1.453 63.650 62.100 0.163 0.000 1.159 403 T CB -0.742 68.207 68.868 0.135 0.000 0.863 403 T HN 0.214 nan 8.240 nan 0.000 0.434 404 L N 0.257 121.357 121.223 -0.206 0.000 2.012 404 L HA -0.162 4.179 4.340 0.002 0.000 0.210 404 L C 3.068 179.749 176.870 -0.315 0.000 1.073 404 L CA 1.298 55.880 54.840 -0.430 0.000 0.748 404 L CB -0.498 41.048 42.059 -0.854 0.000 0.891 404 L HN 0.123 nan 8.230 nan 0.000 0.431 405 R N -0.381 119.996 120.500 -0.205 0.000 2.113 405 R HA -0.219 4.123 4.340 0.002 0.000 0.244 405 R C 2.141 178.425 176.300 -0.027 0.000 1.142 405 R CA 1.844 57.906 56.100 -0.063 0.000 0.953 405 R CB -1.173 29.034 30.300 -0.154 0.000 0.860 405 R HN 0.445 nan 8.270 nan 0.000 0.438 406 Y N 0.474 120.741 120.300 -0.054 0.000 2.089 406 Y HA -0.256 4.295 4.550 0.002 0.000 0.282 406 Y C 2.635 178.483 175.900 -0.087 0.000 1.139 406 Y CA 0.919 58.954 58.100 -0.109 0.000 1.123 406 Y CB -0.388 37.902 38.460 -0.283 0.000 0.980 406 Y HN 0.169 nan 8.280 nan 0.000 0.493 407 A N 0.214 123.066 122.820 0.053 0.000 1.903 407 A HA -0.353 3.968 4.320 0.002 0.000 0.219 407 A C 1.771 179.538 177.584 0.305 0.000 1.191 407 A CA 2.407 54.475 52.037 0.052 0.000 0.638 407 A CB -1.072 17.806 19.000 -0.203 0.000 0.823 407 A HN 0.558 nan 8.150 nan 0.000 0.451 408 D N -1.184 119.432 120.400 0.360 0.000 2.092 408 D HA -0.234 4.407 4.640 0.002 0.000 0.193 408 D C 2.135 178.546 176.300 0.186 0.000 0.994 408 D CA 1.791 55.972 54.000 0.301 0.000 0.828 408 D CB -0.280 40.720 40.800 0.333 0.000 0.963 408 D HN 0.608 nan 8.370 nan 0.000 0.450 409 Q N -0.618 119.281 119.800 0.166 0.000 2.170 409 Q HA -0.102 4.239 4.340 0.002 0.000 0.203 409 Q C 1.831 177.902 176.000 0.118 0.000 0.976 409 Q CA 1.645 57.529 55.803 0.135 0.000 0.858 409 Q CB -0.233 28.603 28.738 0.163 0.000 0.907 409 Q HN 0.329 nan 8.270 nan 0.000 0.433 410 A N 0.138 123.033 122.820 0.124 0.000 2.067 410 A HA -0.084 4.237 4.320 0.002 0.000 0.217 410 A C 1.809 179.452 177.584 0.099 0.000 1.156 410 A CA 0.997 53.094 52.037 0.101 0.000 0.683 410 A CB -0.168 18.882 19.000 0.084 0.000 0.808 410 A HN 0.295 nan 8.150 nan 0.000 0.455 411 K N -0.357 120.111 120.400 0.113 0.000 2.160 411 K HA -0.152 4.169 4.320 0.002 0.000 0.206 411 K C 2.035 178.677 176.600 0.070 0.000 1.047 411 K CA 1.604 57.947 56.287 0.094 0.000 0.930 411 K CB -0.126 32.427 32.500 0.087 0.000 0.720 411 K HN 0.307 nan 8.250 nan 0.000 0.450 412 R N 0.421 120.962 120.500 0.068 0.000 2.189 412 R HA 0.101 4.442 4.340 0.002 0.000 0.218 412 R C 0.139 176.472 176.300 0.056 0.000 1.074 412 R CA 0.319 56.452 56.100 0.054 0.000 0.991 412 R CB -0.110 30.220 30.300 0.049 0.000 0.883 412 R HN 0.113 nan 8.270 nan 0.000 0.457 413 I N 1.512 122.123 120.570 0.067 0.000 2.710 413 I HA -0.051 4.121 4.170 0.002 0.000 0.286 413 I C 0.273 176.431 176.117 0.069 0.000 1.181 413 I CA 0.618 61.961 61.300 0.070 0.000 1.430 413 I CB 0.470 38.522 38.000 0.087 0.000 1.367 413 I HN 0.000 nan 8.210 nan 0.000 0.577 414 R N 3.975 124.514 120.500 0.065 0.000 2.494 414 R HA 0.452 4.793 4.340 0.002 0.000 0.305 414 R C -0.320 176.020 176.300 0.067 0.000 0.959 414 R CA -0.647 55.489 56.100 0.061 0.000 0.864 414 R CB 2.002 32.331 30.300 0.049 0.000 1.159 414 R HN 0.718 nan 8.270 nan 0.000 0.446 415 T N -0.677 113.918 114.554 0.067 0.000 2.897 415 T HA 0.376 4.727 4.350 0.002 0.000 0.278 415 T C 0.554 175.288 174.700 0.056 0.000 0.981 415 T CA -0.921 61.220 62.100 0.067 0.000 0.973 415 T CB 1.542 70.454 68.868 0.074 0.000 1.092 415 T HN 0.233 nan 8.240 nan 0.000 0.543 416 R N 0.657 121.187 120.500 0.049 0.000 3.135 416 R HA 0.490 4.831 4.340 0.002 0.000 0.343 416 R C -0.177 176.143 176.300 0.033 0.000 1.227 416 R CA -0.665 55.457 56.100 0.036 0.000 1.227 416 R CB -0.410 29.904 30.300 0.023 0.000 1.436 416 R HN 0.857 nan 8.270 nan 0.000 0.595 417 A N 1.176 124.035 122.820 0.065 0.000 2.444 417 A HA 0.406 4.727 4.320 0.002 0.000 0.273 417 A C 0.440 178.003 177.584 -0.035 0.000 1.136 417 A CA -0.181 51.911 52.037 0.092 0.000 0.799 417 A CB 0.208 19.348 19.000 0.233 0.000 1.081 417 A HN 0.175 nan 8.150 nan 0.000 0.509 418 V N 2.094 121.871 119.914 -0.229 0.000 3.417 418 V HA 0.696 4.818 4.120 0.002 0.000 0.297 418 V C 0.019 175.656 176.094 -0.762 0.000 1.271 418 V CA -0.758 61.318 62.300 -0.373 0.000 1.012 418 V CB 1.257 32.964 31.823 -0.193 0.000 1.241 418 V HN 0.534 nan 8.190 nan 0.000 0.477 419 V N 1.035 120.637 119.914 -0.520 0.000 2.656 419 V HA 0.463 4.584 4.120 0.002 0.000 0.307 419 V C -0.575 175.356 176.094 -0.271 0.000 1.051 419 V CA -0.680 61.336 62.300 -0.473 0.000 0.893 419 V CB 1.651 33.263 31.823 -0.353 0.000 0.999 419 V HN 0.861 nan 8.190 nan 0.000 0.426 420 N N 3.101 121.649 118.700 -0.253 0.000 2.476 420 N HA 0.637 5.378 4.740 0.002 0.000 0.275 420 N C -0.760 174.677 175.510 -0.121 0.000 1.190 420 N CA -0.545 52.403 53.050 -0.170 0.000 0.977 420 N CB 1.883 40.255 38.487 -0.192 0.000 1.200 420 N HN 0.668 nan 8.380 nan 0.000 0.515 421 Q N 0.282 120.031 119.800 -0.086 0.000 2.503 421 Q HA 0.491 4.833 4.340 0.002 0.000 0.268 421 Q C -1.930 174.036 176.000 -0.056 0.000 0.982 421 Q CA -0.656 55.104 55.803 -0.072 0.000 0.907 421 Q CB 1.086 29.780 28.738 -0.073 0.000 1.467 421 Q HN 0.436 nan 8.270 nan 0.000 0.394 422 V N 0.000 119.883 119.914 -0.051 0.000 2.409 422 V HA 0.000 4.121 4.120 0.002 0.000 0.244 422 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 422 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 422 V HN 0.000 nan 8.190 nan 0.000 0.556