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 1r81_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVRAYXXXX XXXXXXXXXX XXXCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPGFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYLGGFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.293 176.300 -0.011 0.000 1.140 63 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 63 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 64 V N 2.391 122.300 119.914 -0.009 0.000 2.924 64 V HA 0.379 4.499 4.120 0.000 0.000 0.305 64 V C 0.370 176.464 176.094 -0.001 0.000 1.073 64 V CA -0.406 61.894 62.300 -0.002 0.000 1.098 64 V CB 1.077 32.901 31.823 0.002 0.000 1.000 64 V HN 0.540 nan 8.190 nan 0.000 0.484 65 S N 3.688 119.391 115.700 0.005 0.000 2.560 65 S HA 0.318 4.788 4.470 0.000 0.000 0.284 65 S C -0.092 174.517 174.600 0.015 0.000 1.327 65 S CA -0.405 57.801 58.200 0.010 0.000 1.055 65 S CB 0.143 63.350 63.200 0.012 0.000 0.868 65 S HN 0.430 nan 8.310 nan 0.000 0.506 66 L N 4.192 125.428 121.223 0.021 0.000 2.436 66 L HA 0.367 4.707 4.340 0.000 0.000 0.265 66 L C -1.378 175.515 176.870 0.037 0.000 1.168 66 L CA -1.546 53.314 54.840 0.032 0.000 0.815 66 L CB -0.033 42.053 42.059 0.045 0.000 1.109 66 L HN 0.476 nan 8.230 nan 0.000 0.462 67 P HA 0.159 nan 4.420 nan 0.000 0.279 67 P C -0.988 176.340 177.300 0.047 0.000 1.276 67 P CA -0.889 62.233 63.100 0.037 0.000 0.801 67 P CB 0.658 32.378 31.700 0.034 0.000 1.127 68 R N 0.955 121.475 120.500 0.033 0.000 2.538 68 R HA 0.254 4.594 4.340 0.000 0.000 0.282 68 R C -0.505 175.821 176.300 0.044 0.000 1.009 68 R CA 0.464 56.580 56.100 0.026 0.000 1.063 68 R CB -0.118 30.186 30.300 0.007 0.000 0.945 68 R HN 0.456 nan 8.270 nan 0.000 0.414 69 M N 4.153 123.784 119.600 0.052 0.000 2.446 69 M HA 0.296 4.776 4.480 0.000 0.000 0.294 69 M C -1.331 174.944 176.300 -0.042 0.000 1.158 69 M CA -1.083 54.278 55.300 0.101 0.000 0.899 69 M CB 2.701 35.477 32.600 0.292 0.000 1.687 69 M HN 0.267 nan 8.290 nan 0.000 0.455 70 V N 3.705 123.609 119.914 -0.016 0.000 2.357 70 V HA 0.626 4.746 4.120 0.000 0.000 0.284 70 V C -1.241 174.833 176.094 -0.034 0.000 1.018 70 V CA -0.479 61.739 62.300 -0.135 0.000 0.841 70 V CB 0.656 32.442 31.823 -0.062 0.000 0.991 70 V HN 0.817 nan 8.190 nan 0.000 0.437 71 Y N 3.437 123.740 120.300 0.004 0.000 2.656 71 Y HA 0.818 5.368 4.550 0.000 0.000 0.334 71 Y C -2.993 172.906 175.900 -0.001 0.000 1.179 71 Y CA -3.360 54.741 58.100 0.002 0.000 1.050 71 Y CB 0.086 38.550 38.460 0.006 0.000 1.308 71 Y HN 0.416 nan 8.280 nan 0.000 0.456 72 P HA 0.073 nan 4.420 nan 0.000 0.265 72 P C -0.851 176.561 177.300 0.186 0.000 1.193 72 P CA -0.167 63.012 63.100 0.131 0.000 0.765 72 P CB 0.620 32.378 31.700 0.097 0.000 0.823 73 Q N 4.496 124.344 119.800 0.080 0.000 2.311 73 Q HA 0.121 4.461 4.340 0.000 0.000 0.272 73 Q C -1.865 174.191 176.000 0.093 0.000 1.012 73 Q CA -1.575 54.278 55.803 0.084 0.000 0.891 73 Q CB 0.296 29.049 28.738 0.024 0.000 1.201 73 Q HN 0.340 nan 8.270 nan 0.000 0.391 74 P HA 0.062 nan 4.420 nan 0.000 0.271 74 P C -1.501 175.826 177.300 0.045 0.000 1.216 74 P CA 0.143 63.286 63.100 0.071 0.000 0.776 74 P CB 0.549 32.294 31.700 0.075 0.000 0.881 75 K N 1.938 122.356 120.400 0.030 0.000 2.299 75 K HA 0.223 4.543 4.320 0.000 0.000 0.268 75 K C 1.185 177.795 176.600 0.017 0.000 1.075 75 K CA -0.681 55.617 56.287 0.019 0.000 0.936 75 K CB 1.108 33.615 32.500 0.011 0.000 1.228 75 K HN 0.055 nan 8.250 nan 0.000 0.454 76 V N 2.874 122.799 119.914 0.018 0.000 2.453 76 V HA -0.228 3.892 4.120 0.000 0.000 0.252 76 V C 1.378 177.479 176.094 0.011 0.000 1.068 76 V CA 1.620 63.930 62.300 0.016 0.000 1.070 76 V CB -0.415 31.418 31.823 0.016 0.000 0.664 76 V HN 0.692 nan 8.190 nan 0.000 0.461 77 L N -0.274 120.954 121.223 0.008 0.000 2.848 77 L HA 0.243 4.583 4.340 0.000 0.000 0.240 77 L C -0.001 176.869 176.870 0.001 0.000 1.232 77 L CA 0.146 54.988 54.840 0.004 0.000 1.031 77 L CB -0.071 41.990 42.059 0.003 0.000 1.338 77 L HN 0.208 nan 8.230 nan 0.000 0.509 78 T N -0.137 114.417 114.554 0.000 0.000 3.050 78 T HA 0.356 4.707 4.350 0.000 0.000 0.310 78 T C -2.427 172.269 174.700 -0.007 0.000 0.978 78 T CA -1.052 61.045 62.100 -0.005 0.000 1.013 78 T CB 2.043 70.908 68.868 -0.005 0.000 1.000 78 T HN -0.159 nan 8.240 nan 0.000 0.447 79 P HA 0.223 nan 4.420 nan 0.000 0.269 79 P C 0.556 177.842 177.300 -0.024 0.000 1.215 79 P CA -0.501 62.589 63.100 -0.016 0.000 0.780 79 P CB 0.510 32.196 31.700 -0.024 0.000 0.898 80 C N 1.266 120.553 119.300 -0.022 0.000 2.462 80 C HA 0.006 4.467 4.460 0.000 0.000 0.278 80 C C 1.008 175.964 174.990 -0.056 0.000 1.253 80 C CA 0.691 59.692 59.018 -0.028 0.000 1.713 80 C CB -0.865 26.870 27.740 -0.008 0.000 2.049 80 C HN 0.485 nan 8.230 nan 0.000 0.477 81 R N 0.373 120.826 120.500 -0.078 0.000 2.628 81 R HA 0.293 4.633 4.340 0.000 0.000 0.288 81 R C -0.319 175.910 176.300 -0.119 0.000 0.980 81 R CA -0.244 55.778 56.100 -0.130 0.000 0.891 81 R CB 1.145 31.305 30.300 -0.232 0.000 1.188 81 R HN 0.393 nan 8.270 nan 0.000 0.450 82 K N 0.552 120.885 120.400 -0.111 0.000 2.374 82 K HA 0.034 4.355 4.320 0.000 0.000 0.202 82 K C 0.308 176.848 176.600 -0.100 0.000 1.040 82 K CA 0.213 56.449 56.287 -0.085 0.000 1.085 82 K CB 0.687 33.151 32.500 -0.060 0.000 0.873 82 K HN 0.500 nan 8.250 nan 0.000 0.539 83 D N 0.408 120.718 120.400 -0.151 0.000 2.389 83 D HA -0.024 4.617 4.640 0.000 0.000 0.206 83 D C 0.662 176.829 176.300 -0.223 0.000 1.055 83 D CA 0.098 54.004 54.000 -0.157 0.000 0.856 83 D CB 0.282 40.987 40.800 -0.159 0.000 0.957 83 D HN 0.004 nan 8.370 nan 0.000 0.509 84 V N -2.433 117.287 119.914 -0.323 0.000 3.159 84 V HA 0.544 4.664 4.120 0.000 0.000 0.308 84 V C -0.929 175.026 176.094 -0.231 0.000 1.190 84 V CA -1.492 60.565 62.300 -0.404 0.000 1.037 84 V CB 2.110 33.255 31.823 -1.131 0.000 1.060 84 V HN -0.016 nan 8.190 nan 0.000 0.437 85 L N 3.140 124.339 121.223 -0.040 0.000 2.360 85 L HA 0.579 4.919 4.340 0.000 0.000 0.276 85 L C 0.843 177.814 176.870 0.168 0.000 1.121 85 L CA 0.775 55.666 54.840 0.086 0.000 0.845 85 L CB 1.529 43.701 42.059 0.189 0.000 1.143 85 L HN 0.935 nan 8.230 nan 0.000 0.452 86 V N 3.491 123.473 119.914 0.113 0.000 3.427 86 V HA 0.423 4.543 4.120 0.000 0.000 0.305 86 V C 0.078 176.243 176.094 0.119 0.000 1.412 86 V CA 0.136 62.547 62.300 0.185 0.000 1.086 86 V CB 0.310 32.207 31.823 0.124 0.000 0.964 86 V HN 0.493 nan 8.190 nan 0.000 0.439 87 V N 1.226 121.178 119.914 0.064 0.000 2.891 87 V HA 0.654 4.774 4.120 0.000 0.000 0.304 87 V C 0.156 176.205 176.094 -0.075 0.000 1.171 87 V CA 0.503 62.794 62.300 -0.014 0.000 0.943 87 V CB 2.423 34.239 31.823 -0.013 0.000 1.037 87 V HN 0.675 nan 8.190 nan 0.000 0.427 88 T N 4.230 118.634 114.554 -0.250 0.000 2.816 88 T HA 0.469 4.819 4.350 0.000 0.000 0.282 88 T C -1.639 172.802 174.700 -0.431 0.000 0.993 88 T CA -1.010 60.804 62.100 -0.477 0.000 0.994 88 T CB 1.310 69.378 68.868 -1.333 0.000 1.025 88 T HN 0.600 nan 8.240 nan 0.000 0.529 89 P HA 0.047 nan 4.420 nan 0.000 0.230 89 P C 0.450 177.810 177.300 0.099 0.000 1.158 89 P CA 0.721 63.800 63.100 -0.036 0.000 0.769 89 P CB -0.311 31.451 31.700 0.102 0.000 0.807 90 W N -0.986 120.377 121.300 0.104 0.000 3.067 90 W HA 0.538 5.198 4.660 0.000 0.000 0.417 90 W C 0.084 176.654 176.519 0.085 0.000 1.029 90 W CA -0.715 56.680 57.345 0.083 0.000 1.992 90 W CB -1.027 28.480 29.460 0.079 0.000 1.122 90 W HN -0.339 nan 8.180 nan 0.000 0.681 91 L N 0.632 121.813 121.223 -0.070 0.000 3.717 91 L HA -0.259 4.081 4.340 0.000 0.000 0.411 91 L C 0.549 177.394 176.870 -0.042 0.000 1.233 91 L CA 0.607 55.422 54.840 -0.041 0.000 0.917 91 L CB -2.142 39.946 42.059 0.049 0.000 1.902 91 L HN 0.413 nan 8.230 nan 0.000 0.894 92 A N -0.445 122.258 122.820 -0.195 0.000 2.290 92 A HA 0.787 5.107 4.320 0.000 0.000 0.310 92 A C -2.175 175.361 177.584 -0.080 0.000 1.202 92 A CA -1.402 50.603 52.037 -0.053 0.000 0.837 92 A CB 0.687 19.721 19.000 0.057 0.000 1.139 92 A HN 0.020 nan 8.150 nan 0.000 0.509 93 P HA 0.286 nan 4.420 nan 0.000 0.271 93 P C -0.780 176.502 177.300 -0.030 0.000 1.218 93 P CA 0.130 63.226 63.100 -0.007 0.000 0.780 93 P CB 0.530 32.237 31.700 0.010 0.000 0.901 94 I N 2.059 122.635 120.570 0.010 0.000 2.330 94 I HA 0.171 4.342 4.170 0.000 0.000 0.289 94 I C -0.257 175.854 176.117 -0.010 0.000 1.001 94 I CA -1.051 60.222 61.300 -0.045 0.000 1.193 94 I CB 1.471 39.508 38.000 0.062 0.000 1.345 94 I HN -0.037 nan 8.210 nan 0.000 0.461 95 V N 6.366 126.163 119.914 -0.196 0.000 2.387 95 V HA 0.106 4.226 4.120 0.000 0.000 0.260 95 V C -0.611 175.448 176.094 -0.059 0.000 1.054 95 V CA -0.086 62.155 62.300 -0.097 0.000 0.967 95 V CB -0.650 30.991 31.823 -0.303 0.000 1.036 95 V HN 0.569 nan 8.190 nan 0.000 0.481 96 W N 1.937 123.358 121.300 0.201 0.000 2.882 96 W HA 0.582 5.242 4.660 0.001 0.000 0.345 96 W C 0.127 176.761 176.519 0.191 0.000 1.125 96 W CA -1.043 56.403 57.345 0.167 0.000 1.167 96 W CB 1.106 30.598 29.460 0.054 0.000 1.431 96 W HN 0.425 nan 8.180 nan 0.000 0.543 97 E N 0.674 121.082 120.200 0.347 0.000 2.415 97 E HA 0.381 4.731 4.350 0.000 0.000 0.263 97 E C 0.993 177.572 176.600 -0.034 0.000 0.995 97 E CA 1.855 58.292 56.400 0.061 0.000 0.915 97 E CB 0.397 30.122 29.700 0.040 0.000 0.951 97 E HN 0.681 nan 8.360 nan 0.000 0.449 98 G N 2.820 111.470 108.800 -0.250 0.000 2.218 98 G HA2 -0.306 3.654 3.960 0.000 0.000 0.216 98 G HA3 -0.306 3.654 3.960 0.000 0.000 0.216 98 G C 0.955 175.782 174.900 -0.121 0.000 0.994 98 G CA 0.645 45.642 45.100 -0.173 0.000 0.637 98 G HN 0.809 nan 8.290 nan 0.000 0.505 99 T N -1.224 113.302 114.554 -0.048 0.000 3.057 99 T HA 0.554 4.904 4.350 0.000 0.000 0.254 99 T C 0.736 175.514 174.700 0.131 0.000 1.094 99 T CA 0.947 63.102 62.100 0.091 0.000 1.088 99 T CB -0.129 68.884 68.868 0.242 0.000 0.934 99 T HN 1.304 nan 8.240 nan 0.000 0.497 100 F N 0.070 120.030 119.950 0.017 0.000 2.577 100 F HA 0.716 5.243 4.527 0.001 0.000 0.318 100 F C -0.749 175.026 175.800 -0.041 0.000 1.065 100 F CA -1.892 56.101 58.000 -0.013 0.000 0.929 100 F CB 1.099 40.096 39.000 -0.005 0.000 1.237 100 F HN -0.209 nan 8.300 nan 0.000 0.468 101 N N 2.939 121.698 118.700 0.098 0.000 2.485 101 N HA 0.150 4.890 4.740 0.000 0.000 0.243 101 N C 0.351 175.928 175.510 0.112 0.000 0.987 101 N CA -0.295 52.744 53.050 -0.019 0.000 0.940 101 N CB 1.263 39.652 38.487 -0.162 0.000 1.122 101 N HN 0.922 nan 8.380 nan 0.000 0.509 102 I N 3.306 123.974 120.570 0.164 0.000 2.454 102 I HA -0.162 4.008 4.170 0.000 0.000 0.254 102 I C 1.288 177.461 176.117 0.092 0.000 1.156 102 I CA 1.239 62.653 61.300 0.189 0.000 1.433 102 I CB 0.031 38.101 38.000 0.117 0.000 1.082 102 I HN 0.500 nan 8.210 nan 0.000 0.432 103 D N 0.321 120.743 120.400 0.036 0.000 2.117 103 D HA -0.145 4.495 4.640 0.000 0.000 0.198 103 D C 2.325 178.643 176.300 0.030 0.000 0.982 103 D CA 1.583 55.604 54.000 0.034 0.000 0.828 103 D CB -0.113 40.703 40.800 0.025 0.000 0.967 103 D HN 0.389 nan 8.370 nan 0.000 0.464 104 I N 0.781 121.331 120.570 -0.032 0.000 2.202 104 I HA -0.224 3.946 4.170 0.000 0.000 0.242 104 I C 2.508 178.652 176.117 0.046 0.000 1.091 104 I CA 0.687 61.963 61.300 -0.040 0.000 1.368 104 I CB -0.213 37.690 38.000 -0.162 0.000 1.058 104 I HN -0.052 nan 8.210 nan 0.000 0.410 105 L N 0.447 121.722 121.223 0.087 0.000 2.046 105 L HA -0.224 4.116 4.340 0.000 0.000 0.208 105 L C 2.360 179.394 176.870 0.272 0.000 1.077 105 L CA 1.250 56.199 54.840 0.181 0.000 0.747 105 L CB -0.814 41.328 42.059 0.138 0.000 0.896 105 L HN 0.320 nan 8.230 nan 0.000 0.432 106 N N -0.256 118.571 118.700 0.211 0.000 2.104 106 N HA -0.183 4.558 4.740 0.000 0.000 0.190 106 N C 1.808 177.471 175.510 0.255 0.000 1.024 106 N CA 1.088 54.312 53.050 0.290 0.000 0.853 106 N CB -0.147 38.466 38.487 0.210 0.000 1.008 106 N HN 0.309 nan 8.380 nan 0.000 0.424 107 E N 1.309 121.598 120.200 0.148 0.000 2.031 107 E HA -0.158 4.192 4.350 0.000 0.000 0.193 107 E C 1.955 178.608 176.600 0.089 0.000 0.994 107 E CA 0.925 57.385 56.400 0.098 0.000 0.800 107 E CB -0.235 29.505 29.700 0.066 0.000 0.752 107 E HN 0.522 nan 8.360 nan 0.000 0.447 108 Q N -0.664 119.175 119.800 0.065 0.000 2.096 108 Q HA -0.147 4.194 4.340 0.000 0.000 0.204 108 Q C 2.121 178.050 176.000 -0.117 0.000 0.982 108 Q CA 1.419 57.187 55.803 -0.060 0.000 0.850 108 Q CB -0.227 28.417 28.738 -0.158 0.000 0.901 108 Q HN 0.247 nan 8.270 nan 0.000 0.422 109 F N -0.085 119.900 119.950 0.059 0.000 2.293 109 F HA -0.026 4.501 4.527 0.000 0.000 0.297 109 F C 2.363 178.251 175.800 0.146 0.000 1.089 109 F CA 0.491 58.535 58.000 0.072 0.000 1.377 109 F CB 0.143 39.117 39.000 -0.043 0.000 1.051 109 F HN -0.091 nan 8.300 nan 0.000 0.511 110 R N 0.418 121.113 120.500 0.325 0.000 2.092 110 R HA -0.015 4.325 4.340 0.000 0.000 0.231 110 R C 2.165 178.528 176.300 0.106 0.000 1.119 110 R CA 0.848 57.061 56.100 0.188 0.000 0.970 110 R CB -1.070 29.270 30.300 0.066 0.000 0.864 110 R HN 0.339 nan 8.270 nan 0.000 0.440 111 L N 0.899 122.167 121.223 0.075 0.000 2.353 111 L HA -0.136 4.205 4.340 0.000 0.000 0.220 111 L C 1.893 178.784 176.870 0.035 0.000 1.133 111 L CA 1.009 55.872 54.840 0.038 0.000 0.798 111 L CB -0.183 41.885 42.059 0.015 0.000 0.922 111 L HN 0.085 nan 8.230 nan 0.000 0.445 112 Q N -0.502 119.329 119.800 0.052 0.000 2.319 112 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 112 Q C 0.186 176.243 176.000 0.095 0.000 0.896 112 Q CA -0.054 55.781 55.803 0.054 0.000 0.942 112 Q CB 0.139 28.898 28.738 0.034 0.000 1.083 112 Q HN 0.373 nan 8.270 nan 0.000 0.510 113 N N 1.350 120.117 118.700 0.111 0.000 2.725 113 N HA -0.135 4.606 4.740 0.000 0.000 0.251 113 N C -1.202 174.397 175.510 0.149 0.000 1.031 113 N CA 0.747 53.864 53.050 0.112 0.000 0.720 113 N CB -1.031 37.499 38.487 0.072 0.000 0.930 113 N HN 0.017 nan 8.380 nan 0.000 0.543 114 T N 1.194 115.882 114.554 0.223 0.000 2.916 114 T HA 0.204 4.555 4.350 0.000 0.000 0.303 114 T C 0.393 175.216 174.700 0.205 0.000 1.025 114 T CA 0.374 62.633 62.100 0.264 0.000 1.142 114 T CB 0.703 69.809 68.868 0.397 0.000 0.947 114 T HN 0.245 nan 8.240 nan 0.000 0.544 115 T N 3.937 118.606 114.554 0.192 0.000 2.792 115 T HA 0.552 4.903 4.350 0.000 0.000 0.280 115 T C -0.253 174.555 174.700 0.180 0.000 0.990 115 T CA -0.521 61.672 62.100 0.156 0.000 0.960 115 T CB 0.522 69.479 68.868 0.148 0.000 0.939 115 T HN 0.306 nan 8.240 nan 0.000 0.439 116 I N 2.565 123.213 120.570 0.129 0.000 2.378 116 I HA 0.539 4.709 4.170 0.000 0.000 0.291 116 I C 0.854 177.079 176.117 0.180 0.000 0.992 116 I CA -0.341 61.045 61.300 0.144 0.000 1.154 116 I CB 1.599 39.606 38.000 0.012 0.000 1.315 116 I HN 0.696 nan 8.210 nan 0.000 0.448 117 G N 5.790 114.714 108.800 0.207 0.000 2.348 117 G HA2 0.594 4.554 3.960 0.000 0.000 0.312 117 G HA3 0.594 4.554 3.960 0.000 0.000 0.312 117 G C -1.312 173.706 174.900 0.197 0.000 1.126 117 G CA -0.366 44.897 45.100 0.273 0.000 0.865 117 G HN 0.455 nan 8.290 nan 0.000 0.474 118 L N 2.719 124.064 121.223 0.202 0.000 2.343 118 L HA 0.648 4.988 4.340 0.000 0.000 0.278 118 L C 0.460 177.470 176.870 0.234 0.000 0.996 118 L CA -0.530 54.368 54.840 0.097 0.000 0.831 118 L CB 1.758 43.747 42.059 -0.116 0.000 1.232 118 L HN 0.616 nan 8.230 nan 0.000 0.413 119 T N 2.802 117.444 114.554 0.146 0.000 2.859 119 T HA 0.836 5.186 4.350 0.000 0.000 0.281 119 T C -0.355 174.433 174.700 0.147 0.000 1.005 119 T CA -0.366 61.871 62.100 0.228 0.000 1.025 119 T CB 1.532 70.518 68.868 0.196 0.000 0.977 119 T HN 0.861 nan 8.240 nan 0.000 0.458 120 V N -0.212 119.792 119.914 0.150 0.000 3.012 120 V HA 0.837 4.957 4.120 0.000 0.000 0.307 120 V C -1.644 174.485 176.094 0.057 0.000 1.166 120 V CA -1.404 60.923 62.300 0.045 0.000 0.974 120 V CB 1.577 33.239 31.823 -0.269 0.000 1.040 120 V HN 0.832 nan 8.190 nan 0.000 0.428 121 F N 1.968 121.908 119.950 -0.016 0.000 2.458 121 F HA 0.895 5.422 4.527 0.001 0.000 0.336 121 F C 0.544 176.325 175.800 -0.032 0.000 1.114 121 F CA -0.290 57.722 58.000 0.020 0.000 0.987 121 F CB 2.291 41.255 39.000 -0.060 0.000 1.130 121 F HN 0.945 nan 8.300 nan 0.000 0.458 122 A N 4.804 127.703 122.820 0.133 0.000 2.702 122 A HA 0.731 5.052 4.320 0.000 0.000 0.305 122 A C -1.239 176.433 177.584 0.145 0.000 1.213 122 A CA -0.320 51.800 52.037 0.138 0.000 0.745 122 A CB -0.203 18.859 19.000 0.104 0.000 1.161 122 A HN 0.513 nan 8.150 nan 0.000 0.445 123 I N 1.739 122.399 120.570 0.151 0.000 2.562 123 I HA 0.492 4.663 4.170 0.000 0.000 0.301 123 I C 0.724 176.956 176.117 0.192 0.000 1.003 123 I CA 0.109 61.489 61.300 0.134 0.000 1.127 123 I CB 1.511 39.567 38.000 0.093 0.000 1.304 123 I HN 0.894 nan 8.210 nan 0.000 0.446 124 K N 3.181 123.669 120.400 0.147 0.000 1.844 124 K HA -0.271 4.050 4.320 0.000 0.000 0.160 124 K C 1.112 177.815 176.600 0.171 0.000 1.448 124 K CA 1.705 58.081 56.287 0.148 0.000 0.446 124 K CB -0.856 31.740 32.500 0.159 0.000 0.635 124 K HN 0.672 nan 8.250 nan 0.000 0.848 125 K N 1.174 121.683 120.400 0.181 0.000 2.360 125 K HA -0.151 4.170 4.320 0.000 0.000 0.201 125 K C 1.887 178.555 176.600 0.114 0.000 1.046 125 K CA 2.045 58.390 56.287 0.097 0.000 0.945 125 K CB -0.363 32.155 32.500 0.031 0.000 0.750 125 K HN 0.502 nan 8.250 nan 0.000 0.464 126 Y N 2.131 122.546 120.300 0.192 0.000 2.574 126 Y HA -0.098 4.452 4.550 0.000 0.000 0.294 126 Y C 2.321 178.384 175.900 0.272 0.000 1.142 126 Y CA 0.672 58.966 58.100 0.325 0.000 1.314 126 Y CB -0.457 38.102 38.460 0.166 0.000 0.991 126 Y HN -0.001 nan 8.280 nan 0.000 0.555 127 V N -2.847 117.212 119.914 0.242 0.000 2.913 127 V HA -0.147 3.973 4.120 0.000 0.000 0.260 127 V C 2.154 178.293 176.094 0.074 0.000 1.098 127 V CA 1.377 63.760 62.300 0.138 0.000 1.121 127 V CB -1.245 30.625 31.823 0.079 0.000 0.714 127 V HN 0.278 nan 8.190 nan 0.000 0.487 128 A N -0.301 122.514 122.820 -0.008 0.000 2.119 128 A HA 0.134 4.454 4.320 0.000 0.000 0.217 128 A C 1.765 179.189 177.584 -0.266 0.000 1.153 128 A CA 1.321 53.243 52.037 -0.192 0.000 0.692 128 A CB -0.773 18.010 19.000 -0.361 0.000 0.799 128 A HN 0.602 nan 8.150 nan 0.000 0.458 129 F N -0.747 119.208 119.950 0.007 0.000 2.754 129 F HA 0.202 4.729 4.527 0.000 0.000 0.297 129 F C 1.735 177.591 175.800 0.093 0.000 1.122 129 F CA 0.063 58.086 58.000 0.039 0.000 1.400 129 F CB -0.193 38.828 39.000 0.036 0.000 1.117 129 F HN 0.082 nan 8.300 nan 0.000 0.587 130 L N 0.325 121.677 121.223 0.215 0.000 2.042 130 L HA -0.279 4.061 4.340 0.000 0.000 0.210 130 L C 2.638 179.616 176.870 0.180 0.000 1.076 130 L CA 1.610 56.557 54.840 0.180 0.000 0.749 130 L CB -0.567 41.545 42.059 0.088 0.000 0.893 130 L HN 0.117 nan 8.230 nan 0.000 0.432 131 K N 0.313 120.775 120.400 0.103 0.000 2.001 131 K HA -0.267 4.053 4.320 0.000 0.000 0.214 131 K C 2.169 178.832 176.600 0.104 0.000 1.050 131 K CA 1.858 58.186 56.287 0.069 0.000 0.934 131 K CB -0.249 32.268 32.500 0.027 0.000 0.718 131 K HN 0.070 nan 8.250 nan 0.000 0.443 132 L N 0.760 122.063 121.223 0.134 0.000 2.083 132 L HA -0.102 4.238 4.340 0.000 0.000 0.209 132 L C 2.071 179.072 176.870 0.218 0.000 1.083 132 L CA 1.509 56.441 54.840 0.152 0.000 0.752 132 L CB -0.660 41.490 42.059 0.152 0.000 0.899 132 L HN 0.290 nan 8.230 nan 0.000 0.433 133 F N -0.338 119.705 119.950 0.154 0.000 2.069 133 F HA -0.246 4.281 4.527 0.000 0.000 0.298 133 F C 2.060 177.974 175.800 0.189 0.000 1.113 133 F CA 2.048 60.178 58.000 0.217 0.000 1.214 133 F CB -0.309 38.806 39.000 0.192 0.000 0.978 133 F HN 0.033 nan 8.300 nan 0.000 0.474 134 L N -0.019 121.306 121.223 0.170 0.000 2.056 134 L HA -0.173 4.168 4.340 0.000 0.000 0.207 134 L C 2.394 179.197 176.870 -0.111 0.000 1.078 134 L CA 1.545 56.326 54.840 -0.099 0.000 0.749 134 L CB -0.831 41.144 42.059 -0.139 0.000 0.901 134 L HN 0.194 nan 8.230 nan 0.000 0.433 135 E N -0.152 120.036 120.200 -0.020 0.000 2.077 135 E HA -0.210 4.141 4.350 0.000 0.000 0.193 135 E C 2.160 178.762 176.600 0.003 0.000 0.989 135 E CA 1.939 58.334 56.400 -0.010 0.000 0.800 135 E CB -0.163 29.549 29.700 0.021 0.000 0.746 135 E HN 0.603 nan 8.360 nan 0.000 0.452 136 T N -1.014 113.578 114.554 0.062 0.000 2.951 136 T HA 0.081 4.431 4.350 0.000 0.000 0.268 136 T C 2.066 176.801 174.700 0.058 0.000 1.073 136 T CA 0.766 62.961 62.100 0.159 0.000 1.134 136 T CB -0.034 69.025 68.868 0.319 0.000 0.884 136 T HN 0.139 nan 8.240 nan 0.000 0.479 137 A N 1.874 124.596 122.820 -0.164 0.000 1.930 137 A HA -0.056 4.265 4.320 0.000 0.000 0.217 137 A C 2.425 179.886 177.584 -0.206 0.000 1.175 137 A CA 1.198 52.896 52.037 -0.565 0.000 0.627 137 A CB -0.511 18.171 19.000 -0.531 0.000 0.815 137 A HN 0.399 nan 8.150 nan 0.000 0.443 138 E N 0.202 120.356 120.200 -0.077 0.000 2.204 138 E HA -0.141 4.209 4.350 0.000 0.000 0.195 138 E C 1.741 178.280 176.600 -0.101 0.000 0.990 138 E CA 1.140 57.524 56.400 -0.026 0.000 0.821 138 E CB -0.151 29.538 29.700 -0.019 0.000 0.750 138 E HN 0.685 nan 8.360 nan 0.000 0.477 139 K N -0.934 119.358 120.400 -0.180 0.000 2.262 139 K HA 0.016 4.336 4.320 0.000 0.000 0.200 139 K C 1.145 177.427 176.600 -0.529 0.000 1.049 139 K CA 0.671 56.737 56.287 -0.369 0.000 0.979 139 K CB 0.196 32.393 32.500 -0.506 0.000 0.773 139 K HN 0.211 nan 8.250 nan 0.000 0.474 140 H N -2.324 116.703 119.070 -0.070 0.000 3.440 140 H HA 0.147 4.704 4.556 0.001 0.000 0.259 140 H C -0.775 174.436 175.328 -0.195 0.000 1.120 140 H CA -0.532 55.477 56.048 -0.064 0.000 1.191 140 H CB 0.580 30.385 29.762 0.071 0.000 1.537 140 H HN -0.065 nan 8.280 nan 0.000 0.547 141 F N 2.991 122.681 119.950 -0.433 0.000 2.371 141 F HA 0.228 4.755 4.527 0.000 0.000 0.363 141 F C 0.261 175.874 175.800 -0.313 0.000 1.122 141 F CA -0.993 56.698 58.000 -0.516 0.000 1.129 141 F CB 0.482 38.953 39.000 -0.880 0.000 1.173 141 F HN 0.057 nan 8.300 nan 0.000 0.489 142 M N 4.792 123.886 119.600 -0.843 0.000 2.333 142 M HA -0.191 4.290 4.480 0.000 0.000 0.199 142 M C -0.433 175.757 176.300 -0.184 0.000 0.376 142 M CA 0.350 55.283 55.300 -0.613 0.000 0.440 142 M CB -2.899 29.170 32.600 -0.884 0.000 1.506 142 M HN 0.167 nan 8.290 nan 0.000 0.889 143 V N 0.489 120.332 119.914 -0.118 0.000 2.557 143 V HA 0.336 4.456 4.120 0.000 0.000 0.301 143 V C 1.713 177.794 176.094 -0.022 0.000 1.026 143 V CA 1.599 63.870 62.300 -0.048 0.000 1.137 143 V CB 0.634 32.438 31.823 -0.032 0.000 0.917 143 V HN 0.946 nan 8.190 nan 0.000 0.484 144 G N 3.741 112.492 108.800 -0.082 0.000 2.232 144 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 144 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 144 G C -0.049 174.642 174.900 -0.349 0.000 0.996 144 G CA 0.144 45.124 45.100 -0.200 0.000 0.626 144 G HN 0.797 nan 8.290 nan 0.000 0.509 145 H N -0.046 118.972 119.070 -0.086 0.000 2.615 145 H HA 0.747 5.303 4.556 0.000 0.000 0.346 145 H C 0.595 175.877 175.328 -0.076 0.000 1.200 145 H CA -0.748 55.254 56.048 -0.077 0.000 1.264 145 H CB 0.680 30.368 29.762 -0.124 0.000 1.699 145 H HN 0.170 nan 8.280 nan 0.000 0.567 146 R N 0.976 121.528 120.500 0.087 0.000 2.401 146 R HA 0.324 4.665 4.340 0.000 0.000 0.299 146 R C -1.026 175.284 176.300 0.016 0.000 1.064 146 R CA -0.216 55.906 56.100 0.036 0.000 1.000 146 R CB 0.407 30.742 30.300 0.058 0.000 0.973 146 R HN 0.204 nan 8.270 nan 0.000 0.438 147 V N 3.104 122.993 119.914 -0.041 0.000 2.656 147 V HA 0.221 4.341 4.120 0.000 0.000 0.307 147 V C -0.760 175.257 176.094 -0.129 0.000 1.051 147 V CA -0.771 61.469 62.300 -0.100 0.000 0.893 147 V CB 1.843 33.530 31.823 -0.226 0.000 0.999 147 V HN 0.777 nan 8.190 nan 0.000 0.426 148 H N 3.625 122.579 119.070 -0.192 0.000 2.800 148 H HA 0.534 5.090 4.556 0.000 0.000 0.322 148 H C -1.441 173.695 175.328 -0.320 0.000 0.979 148 H CA -0.582 55.320 56.048 -0.242 0.000 1.277 148 H CB 0.892 30.563 29.762 -0.152 0.000 1.484 148 H HN 0.626 nan 8.280 nan 0.000 0.512 149 Y N 3.942 124.267 120.300 0.041 0.000 2.304 149 Y HA 0.145 4.696 4.550 0.000 0.000 0.328 149 Y C -0.666 175.128 175.900 -0.176 0.000 1.123 149 Y CA -0.323 57.782 58.100 0.008 0.000 1.218 149 Y CB 0.660 39.137 38.460 0.029 0.000 1.207 149 Y HN 0.570 nan 8.280 nan 0.000 0.495 150 Y N 1.737 122.165 120.300 0.214 0.000 2.376 150 Y HA 0.468 5.018 4.550 0.000 0.000 0.326 150 Y C -0.712 175.109 175.900 -0.131 0.000 0.970 150 Y CA -1.063 57.027 58.100 -0.017 0.000 1.248 150 Y CB 1.209 39.710 38.460 0.067 0.000 1.117 150 Y HN 0.245 nan 8.280 nan 0.000 0.476 151 V N 5.331 125.154 119.914 -0.152 0.000 2.333 151 V HA 0.279 4.399 4.120 0.000 0.000 0.274 151 V C -0.596 175.265 176.094 -0.389 0.000 1.028 151 V CA -0.796 61.399 62.300 -0.174 0.000 0.851 151 V CB 0.033 31.796 31.823 -0.100 0.000 1.000 151 V HN 0.470 nan 8.190 nan 0.000 0.456 152 F N 3.429 123.158 119.950 -0.369 0.000 2.404 152 F HA 0.612 5.140 4.527 0.001 0.000 0.358 152 F C 0.637 176.271 175.800 -0.276 0.000 1.120 152 F CA 0.043 57.761 58.000 -0.469 0.000 1.144 152 F CB 1.642 39.984 39.000 -1.096 0.000 1.133 152 F HN 0.446 nan 8.300 nan 0.000 0.495 153 T N 1.131 115.655 114.554 -0.051 0.000 2.883 153 T HA 0.239 4.589 4.350 0.000 0.000 0.301 153 T C -0.020 174.674 174.700 -0.011 0.000 1.158 153 T CA -0.736 61.364 62.100 -0.001 0.000 1.007 153 T CB 1.286 70.147 68.868 -0.012 0.000 1.186 153 T HN 0.619 nan 8.240 nan 0.000 0.499 154 D N 1.336 121.751 120.400 0.024 0.000 2.349 154 D HA 0.093 4.733 4.640 0.000 0.000 0.214 154 D C 0.230 176.542 176.300 0.021 0.000 1.063 154 D CA 0.114 54.127 54.000 0.021 0.000 0.847 154 D CB 0.327 41.155 40.800 0.047 0.000 0.933 154 D HN 0.560 nan 8.370 nan 0.000 0.513 155 Q N 0.332 120.142 119.800 0.016 0.000 3.230 155 Q HA 0.252 4.592 4.340 0.000 0.000 0.303 155 Q C -2.187 173.813 176.000 -0.001 0.000 0.884 155 Q CA -1.529 54.283 55.803 0.015 0.000 0.859 155 Q CB 2.026 30.780 28.738 0.026 0.000 1.432 155 Q HN -0.041 nan 8.270 nan 0.000 0.403 156 P HA -0.256 nan 4.420 nan 0.000 0.216 156 P C 1.053 178.344 177.300 -0.016 0.000 1.154 156 P CA 1.541 64.626 63.100 -0.025 0.000 0.865 156 P CB 0.306 31.991 31.700 -0.025 0.000 0.789 157 A N -0.663 122.154 122.820 -0.006 0.000 2.172 157 A HA 0.051 4.371 4.320 0.000 0.000 0.216 157 A C 2.105 179.686 177.584 -0.005 0.000 1.154 157 A CA 1.543 53.577 52.037 -0.005 0.000 0.701 157 A CB -1.228 17.772 19.000 0.000 0.000 0.789 157 A HN 0.218 nan 8.150 nan 0.000 0.465 158 A N -0.653 122.165 122.820 -0.003 0.000 2.218 158 A HA 0.409 4.729 4.320 0.000 0.000 0.209 158 A C 0.770 178.352 177.584 -0.004 0.000 1.168 158 A CA 0.059 52.095 52.037 -0.002 0.000 0.804 158 A CB -0.267 18.737 19.000 0.007 0.000 0.834 158 A HN 0.215 nan 8.150 nan 0.000 0.482 159 V N 3.686 123.594 119.914 -0.010 0.000 2.485 159 V HA 0.119 4.239 4.120 0.000 0.000 0.287 159 V C -1.682 174.402 176.094 -0.017 0.000 1.022 159 V CA -1.150 61.141 62.300 -0.015 0.000 1.067 159 V CB 0.186 31.991 31.823 -0.030 0.000 0.967 159 V HN 0.439 nan 8.190 nan 0.000 0.479 160 P HA 0.137 nan 4.420 nan 0.000 0.271 160 P C -0.530 176.755 177.300 -0.026 0.000 1.218 160 P CA -0.694 62.396 63.100 -0.017 0.000 0.780 160 P CB 0.675 32.370 31.700 -0.009 0.000 0.901 161 R N 2.687 123.173 120.500 -0.024 0.000 2.325 161 R HA 0.289 4.629 4.340 0.000 0.000 0.323 161 R C -0.980 175.301 176.300 -0.031 0.000 1.177 161 R CA -0.212 55.871 56.100 -0.028 0.000 1.018 161 R CB -1.207 29.080 30.300 -0.022 0.000 1.070 161 R HN 0.206 nan 8.270 nan 0.000 0.495 162 V N 4.298 124.185 119.914 -0.045 0.000 2.472 162 V HA 0.317 4.437 4.120 0.000 0.000 0.290 162 V C 0.159 176.225 176.094 -0.046 0.000 1.037 162 V CA -0.625 61.645 62.300 -0.050 0.000 0.908 162 V CB 1.937 33.712 31.823 -0.080 0.000 0.985 162 V HN 0.749 nan 8.190 nan 0.000 0.454 163 T N 6.939 121.473 114.554 -0.033 0.000 2.814 163 T HA 0.494 4.844 4.350 0.000 0.000 0.297 163 T C -0.164 174.524 174.700 -0.019 0.000 0.956 163 T CA -0.025 62.061 62.100 -0.024 0.000 1.123 163 T CB 0.094 68.951 68.868 -0.018 0.000 0.902 163 T HN 0.336 nan 8.240 nan 0.000 0.528 164 L N 2.291 123.510 121.223 -0.007 0.000 2.331 164 L HA 0.652 4.992 4.340 0.000 0.000 0.275 164 L C 1.196 178.073 176.870 0.012 0.000 1.022 164 L CA -1.238 53.614 54.840 0.020 0.000 0.812 164 L CB 1.274 43.364 42.059 0.052 0.000 1.257 164 L HN 0.702 nan 8.230 nan 0.000 0.435 165 G N 0.073 108.884 108.800 0.018 0.000 2.634 165 G HA2 0.214 4.175 3.960 0.000 0.000 0.255 165 G HA3 0.214 4.175 3.960 0.000 0.000 0.255 165 G C -0.061 174.837 174.900 -0.004 0.000 1.205 165 G CA -0.225 44.875 45.100 0.000 0.000 0.884 165 G HN 0.520 nan 8.290 nan 0.000 0.549 166 T N -1.135 113.410 114.554 -0.014 0.000 2.932 166 T HA 0.391 4.742 4.350 0.000 0.000 0.312 166 T C 1.617 176.303 174.700 -0.023 0.000 1.071 166 T CA 1.738 63.827 62.100 -0.019 0.000 1.128 166 T CB 0.024 68.879 68.868 -0.021 0.000 0.984 166 T HN 2.042 nan 8.240 nan 0.000 0.549 167 G N 3.689 112.473 108.800 -0.027 0.000 2.148 167 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 167 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 167 G C 0.063 174.940 174.900 -0.039 0.000 0.981 167 G CA 0.375 45.456 45.100 -0.031 0.000 0.670 167 G HN 0.862 nan 8.290 nan 0.000 0.528 168 R N 0.063 120.542 120.500 -0.035 0.000 2.621 168 R HA 0.651 4.991 4.340 0.000 0.000 0.292 168 R C 0.049 176.327 176.300 -0.037 0.000 0.969 168 R CA -0.679 55.401 56.100 -0.034 0.000 0.887 168 R CB 1.519 31.837 30.300 0.030 0.000 1.180 168 R HN 0.565 nan 8.270 nan 0.000 0.450 169 Q N 2.417 122.158 119.800 -0.098 0.000 2.495 169 Q HA 0.641 4.981 4.340 0.000 0.000 0.287 169 Q C -1.520 174.445 176.000 -0.058 0.000 1.078 169 Q CA -1.102 54.609 55.803 -0.152 0.000 0.793 169 Q CB 2.522 31.034 28.738 -0.377 0.000 1.459 169 Q HN 0.505 nan 8.270 nan 0.000 0.422 170 L N 0.793 121.990 121.223 -0.042 0.000 2.410 170 L HA 0.641 4.982 4.340 0.000 0.000 0.270 170 L C -1.480 175.370 176.870 -0.034 0.000 0.983 170 L CA -0.357 54.506 54.840 0.039 0.000 0.822 170 L CB 2.521 44.598 42.059 0.030 0.000 1.285 170 L HN 0.813 nan 8.230 nan 0.000 0.409 171 S N 3.176 118.858 115.700 -0.029 0.000 2.473 171 S HA 0.589 5.059 4.470 0.000 0.000 0.307 171 S C -0.723 173.808 174.600 -0.115 0.000 1.094 171 S CA -0.516 57.658 58.200 -0.044 0.000 1.070 171 S CB 1.898 65.106 63.200 0.013 0.000 1.019 171 S HN 0.370 nan 8.310 nan 0.000 0.480 172 V N 4.932 124.776 119.914 -0.118 0.000 2.370 172 V HA 0.417 4.537 4.120 0.000 0.000 0.279 172 V C -0.784 175.181 176.094 -0.215 0.000 1.029 172 V CA -0.666 61.535 62.300 -0.165 0.000 0.870 172 V CB 1.022 32.781 31.823 -0.106 0.000 0.984 172 V HN 0.628 nan 8.190 nan 0.000 0.451 173 L N 4.407 125.410 121.223 -0.366 0.000 2.319 173 L HA 0.511 4.851 4.340 0.000 0.000 0.281 173 L C 0.185 176.863 176.870 -0.321 0.000 1.005 173 L CA -0.257 54.353 54.840 -0.384 0.000 0.828 173 L CB 1.307 42.971 42.059 -0.657 0.000 1.227 173 L HN 0.748 nan 8.230 nan 0.000 0.415 174 E N 2.768 122.782 120.200 -0.311 0.000 2.360 174 E HA 0.398 4.748 4.350 0.000 0.000 0.269 174 E C -0.612 175.649 176.600 -0.566 0.000 1.022 174 E CA -0.386 55.809 56.400 -0.342 0.000 0.887 174 E CB 1.288 30.833 29.700 -0.257 0.000 0.990 174 E HN 0.455 nan 8.360 nan 0.000 0.426 175 V N 2.305 122.047 119.914 -0.285 0.000 3.019 175 V HA 0.753 4.874 4.120 0.000 0.000 0.317 175 V C 0.049 176.105 176.094 -0.063 0.000 1.094 175 V CA -0.821 61.367 62.300 -0.186 0.000 1.000 175 V CB 1.961 33.810 31.823 0.043 0.000 1.060 175 V HN 0.863 nan 8.190 nan 0.000 0.443 176 R N 0.257 120.777 120.500 0.034 0.000 2.564 176 R HA 0.423 4.764 4.340 0.000 0.000 0.048 176 R C -0.110 176.287 176.300 0.162 0.000 0.499 176 R CA 1.279 57.444 56.100 0.108 0.000 0.813 176 R CB -1.033 29.352 30.300 0.142 0.000 0.821 176 R HN 2.062 nan 8.270 nan 0.000 0.592 177 A N -1.263 121.662 122.820 0.174 0.000 3.499 177 A HA 0.180 4.500 4.320 0.000 0.000 0.076 177 A C -0.925 176.801 177.584 0.237 0.000 1.316 177 A CA -0.157 52.011 52.037 0.217 0.000 1.327 177 A CB -1.058 18.107 19.000 0.274 0.000 1.061 177 A HN 0.409 nan 8.150 nan 0.000 0.486 197 E N 0.620 120.734 120.200 -0.142 0.000 2.331 197 E HA -0.116 4.234 4.350 0.000 0.000 0.199 197 E C 1.801 178.360 176.600 -0.068 0.000 1.008 197 E CA 1.351 57.685 56.400 -0.109 0.000 0.843 197 E CB -0.060 29.644 29.700 0.007 0.000 0.761 197 E HN 0.677 nan 8.360 nan 0.000 0.507 198 R N -0.299 120.160 120.500 -0.069 0.000 2.148 198 R HA -0.011 4.329 4.340 0.000 0.000 0.227 198 R C 2.139 178.414 176.300 -0.041 0.000 1.103 198 R CA 1.032 57.112 56.100 -0.033 0.000 0.983 198 R CB -0.353 29.931 30.300 -0.028 0.000 0.874 198 R HN 0.097 nan 8.270 nan 0.000 0.451 199 R N 0.129 120.555 120.500 -0.122 0.000 2.081 199 R HA -0.116 4.225 4.340 0.000 0.000 0.235 199 R C 1.718 177.986 176.300 -0.053 0.000 1.131 199 R CA 1.568 57.594 56.100 -0.123 0.000 0.960 199 R CB -0.345 29.816 30.300 -0.231 0.000 0.856 199 R HN 0.266 nan 8.270 nan 0.000 0.436 200 F N 0.949 120.843 119.950 -0.093 0.000 2.126 200 F HA -0.237 4.290 4.527 0.000 0.000 0.299 200 F C 2.275 178.041 175.800 -0.056 0.000 1.096 200 F CA 0.728 58.651 58.000 -0.129 0.000 1.255 200 F CB -0.151 38.742 39.000 -0.178 0.000 0.997 200 F HN 0.047 nan 8.300 nan 0.000 0.479 201 L N -0.313 121.000 121.223 0.151 0.000 2.191 201 L HA -0.211 4.129 4.340 0.000 0.000 0.212 201 L C 2.312 179.220 176.870 0.063 0.000 1.103 201 L CA 1.538 56.424 54.840 0.076 0.000 0.769 201 L CB -0.563 41.523 42.059 0.044 0.000 0.908 201 L HN 0.197 nan 8.230 nan 0.000 0.438 202 S N -2.414 113.329 115.700 0.071 0.000 2.511 202 S HA 0.074 4.544 4.470 0.000 0.000 0.214 202 S C 1.386 176.046 174.600 0.100 0.000 0.997 202 S CA -0.295 57.945 58.200 0.067 0.000 0.908 202 S CB 0.207 63.437 63.200 0.049 0.000 0.803 202 S HN 0.451 nan 8.310 nan 0.000 0.504 203 E N 0.949 121.236 120.200 0.146 0.000 2.372 203 E HA 0.219 4.569 4.350 0.000 0.000 0.201 203 E C 0.437 177.172 176.600 0.225 0.000 0.938 203 E CA 0.400 56.925 56.400 0.209 0.000 0.944 203 E CB 1.167 31.040 29.700 0.288 0.000 0.937 203 E HN 0.542 nan 8.360 nan 0.000 0.495 204 V N -1.733 118.295 119.914 0.190 0.000 3.130 204 V HA 0.351 4.471 4.120 0.000 0.000 0.310 204 V C -0.299 175.834 176.094 0.065 0.000 1.158 204 V CA -0.852 61.543 62.300 0.159 0.000 1.029 204 V CB 2.290 34.228 31.823 0.192 0.000 1.057 204 V HN -0.198 nan 8.190 nan 0.000 0.436 205 D N -0.272 120.154 120.400 0.043 0.000 2.323 205 D HA 0.186 4.826 4.640 0.000 0.000 0.218 205 D C -0.418 175.660 176.300 -0.371 0.000 0.973 205 D CA 1.587 55.503 54.000 -0.140 0.000 0.890 205 D CB 0.456 41.208 40.800 -0.081 0.000 1.011 205 D HN 0.648 nan 8.370 nan 0.000 0.499 206 Y N -0.262 120.065 120.300 0.045 0.000 2.545 206 Y HA 0.509 5.059 4.550 0.001 0.000 0.348 206 Y C -0.249 175.642 175.900 -0.016 0.000 1.002 206 Y CA -0.852 57.264 58.100 0.028 0.000 1.039 206 Y CB 2.197 40.688 38.460 0.052 0.000 1.271 206 Y HN -0.336 nan 8.280 nan 0.000 0.467 207 L N 2.676 123.957 121.223 0.097 0.000 2.362 207 L HA 0.729 5.069 4.340 0.000 0.000 0.275 207 L C -1.322 175.537 176.870 -0.019 0.000 0.998 207 L CA -1.075 53.719 54.840 -0.076 0.000 0.820 207 L CB 1.941 43.808 42.059 -0.320 0.000 1.270 207 L HN 0.346 nan 8.230 nan 0.000 0.415 208 V N 1.859 121.772 119.914 -0.002 0.000 2.444 208 V HA 0.335 4.455 4.120 0.000 0.000 0.294 208 V C -0.550 175.425 176.094 -0.199 0.000 1.022 208 V CA -0.602 61.714 62.300 0.026 0.000 0.850 208 V CB 1.644 33.619 31.823 0.253 0.000 0.992 208 V HN 0.813 nan 8.190 nan 0.000 0.426 209 C N 5.818 124.841 119.300 -0.462 0.000 2.281 209 C HA 0.826 5.286 4.460 0.000 0.000 0.323 209 C C 0.305 175.033 174.990 -0.437 0.000 1.270 209 C CA -0.787 57.900 59.018 -0.551 0.000 1.559 209 C CB 0.151 27.256 27.740 -1.058 0.000 2.239 209 C HN 0.798 nan 8.230 nan 0.000 0.488 210 V N -0.110 119.672 119.914 -0.221 0.000 3.141 210 V HA 0.698 4.819 4.120 0.000 0.000 0.312 210 V C -0.985 175.100 176.094 -0.014 0.000 1.157 210 V CA -0.548 61.682 62.300 -0.116 0.000 1.041 210 V CB 1.751 33.452 31.823 -0.203 0.000 1.071 210 V HN 0.583 nan 8.190 nan 0.000 0.441 211 D N 0.448 120.881 120.400 0.055 0.000 2.304 211 D HA 0.364 5.005 4.640 0.000 0.000 0.247 211 D C 0.631 176.870 176.300 -0.102 0.000 1.089 211 D CA 0.044 54.028 54.000 -0.026 0.000 0.910 211 D CB 2.144 42.928 40.800 -0.028 0.000 1.199 211 D HN 0.479 nan 8.370 nan 0.000 0.426 212 V N 1.499 121.287 119.914 -0.210 0.000 2.788 212 V HA -0.115 4.006 4.120 0.000 0.000 0.251 212 V C 0.364 176.354 176.094 -0.174 0.000 1.068 212 V CA 0.869 62.954 62.300 -0.358 0.000 1.090 212 V CB -0.172 31.507 31.823 -0.240 0.000 0.710 212 V HN 0.508 nan 8.190 nan 0.000 0.467 213 D N 1.018 121.224 120.400 -0.322 0.000 2.934 213 D HA 0.169 4.809 4.640 0.000 0.000 0.237 213 D C 0.068 176.183 176.300 -0.308 0.000 1.158 213 D CA 0.175 53.763 54.000 -0.687 0.000 0.971 213 D CB -0.062 39.963 40.800 -1.292 0.000 1.123 213 D HN 0.271 nan 8.370 nan 0.000 0.467 214 M N 0.475 120.010 119.600 -0.108 0.000 2.716 214 M HA 0.437 4.917 4.480 0.000 0.000 0.278 214 M C -0.571 175.692 176.300 -0.062 0.000 1.281 214 M CA -0.599 54.521 55.300 -0.300 0.000 0.814 214 M CB 2.449 34.527 32.600 -0.870 0.000 1.719 214 M HN 0.244 nan 8.290 nan 0.000 0.457 215 E N 0.318 120.358 120.200 -0.268 0.000 2.366 215 E HA 0.629 4.979 4.350 0.000 0.000 0.278 215 E C -1.909 174.665 176.600 -0.044 0.000 0.923 215 E CA -0.643 55.751 56.400 -0.009 0.000 0.761 215 E CB 1.801 31.538 29.700 0.062 0.000 1.231 215 E HN 0.319 nan 8.360 nan 0.000 0.443 216 F N 1.431 121.487 119.950 0.176 0.000 2.396 216 F HA 0.423 4.951 4.527 0.001 0.000 0.343 216 F C 1.503 177.290 175.800 -0.022 0.000 1.104 216 F CA -0.420 57.691 58.000 0.185 0.000 1.161 216 F CB 1.300 40.422 39.000 0.203 0.000 1.146 216 F HN 0.494 nan 8.300 nan 0.000 0.522 217 R N 0.152 120.595 120.500 -0.095 0.000 2.469 217 R HA 0.173 4.513 4.340 0.000 0.000 0.250 217 R C -0.532 175.403 176.300 -0.608 0.000 0.909 217 R CA 0.025 55.961 56.100 -0.273 0.000 1.050 217 R CB 0.582 30.797 30.300 -0.142 0.000 1.256 217 R HN 0.575 nan 8.270 nan 0.000 0.550 218 D N -1.274 118.743 120.400 -0.638 0.000 2.692 218 D HA 0.024 4.664 4.640 0.000 0.000 0.303 218 D C -1.435 174.835 176.300 -0.049 0.000 1.278 218 D CA -0.792 52.989 54.000 -0.366 0.000 0.852 218 D CB 1.002 41.738 40.800 -0.107 0.000 1.375 218 D HN -0.031 nan 8.370 nan 0.000 0.453 219 H N -0.149 118.975 119.070 0.089 0.000 3.167 219 H HA 0.297 4.854 4.556 0.000 0.000 0.306 219 H C -0.796 174.615 175.328 0.139 0.000 0.965 219 H CA 0.896 57.038 56.048 0.157 0.000 1.408 219 H CB 0.243 30.092 29.762 0.145 0.000 1.406 219 H HN -0.074 nan 8.280 nan 0.000 0.576 220 V N 6.295 125.994 119.914 -0.358 0.000 2.445 220 V HA 0.461 4.581 4.120 0.000 0.000 0.283 220 V C 0.643 176.392 176.094 -0.576 0.000 1.014 220 V CA 0.174 62.401 62.300 -0.122 0.000 0.852 220 V CB 1.212 33.273 31.823 0.397 0.000 1.021 220 V HN 1.040 nan 8.190 nan 0.000 0.435 221 G N 2.029 110.412 108.800 -0.696 0.000 3.262 221 G HA2 0.517 4.478 3.960 0.000 0.000 0.229 221 G HA3 0.517 4.478 3.960 0.000 0.000 0.229 221 G C 0.985 175.532 174.900 -0.590 0.000 1.280 221 G CA 0.218 44.940 45.100 -0.630 0.000 0.951 221 G HN 0.814 nan 8.290 nan 0.000 0.589 222 V N -0.377 119.141 119.914 -0.660 0.000 3.186 222 V HA -0.062 4.059 4.120 0.000 0.000 0.270 222 V C 2.193 177.775 176.094 -0.854 0.000 1.149 222 V CA 2.321 64.029 62.300 -0.987 0.000 1.160 222 V CB -0.725 30.331 31.823 -1.278 0.000 0.758 222 V HN 0.737 nan 8.190 nan 0.000 0.516 223 E N 2.703 122.527 120.200 -0.628 0.000 2.265 223 E HA -0.241 4.109 4.350 0.000 0.000 0.196 223 E C 2.005 178.201 176.600 -0.674 0.000 0.996 223 E CA 2.068 58.059 56.400 -0.681 0.000 0.832 223 E CB -0.628 28.340 29.700 -1.219 0.000 0.756 223 E HN 0.883 nan 8.360 nan 0.000 0.491 224 I N -1.448 118.670 120.570 -0.753 0.000 3.226 224 I HA 0.135 4.305 4.170 0.000 0.000 0.277 224 I C 0.898 176.514 176.117 -0.835 0.000 1.243 224 I CA -0.255 60.494 61.300 -0.920 0.000 1.459 224 I CB -0.111 37.217 38.000 -1.121 0.000 1.093 224 I HN -0.167 nan 8.210 nan 0.000 0.453 225 L N 2.349 123.118 121.223 -0.757 0.000 2.455 225 L HA 0.310 4.650 4.340 0.000 0.000 0.272 225 L C 0.291 176.988 176.870 -0.287 0.000 1.174 225 L CA 0.602 55.010 54.840 -0.719 0.000 0.869 225 L CB 0.476 41.733 42.059 -1.335 0.000 1.130 225 L HN 0.298 nan 8.230 nan 0.000 0.474 226 T N 2.271 116.825 114.554 0.001 0.000 2.722 226 T HA 0.240 4.590 4.350 0.000 0.000 0.314 226 T C -2.350 172.585 174.700 0.391 0.000 1.675 226 T CA -0.715 61.522 62.100 0.229 0.000 1.003 226 T CB 1.497 70.453 68.868 0.146 0.000 1.602 226 T HN 0.175 nan 8.240 nan 0.000 0.496 227 P HA 0.128 nan 4.420 nan 0.000 0.215 227 P C -0.312 177.106 177.300 0.196 0.000 1.153 227 P CA 0.766 64.007 63.100 0.235 0.000 0.853 227 P CB 0.174 31.970 31.700 0.159 0.000 0.788 228 L N -1.260 120.078 121.223 0.193 0.000 2.543 228 L HA 0.500 4.840 4.340 0.000 0.000 0.265 228 L C -1.522 175.451 176.870 0.171 0.000 0.945 228 L CA -1.194 53.718 54.840 0.119 0.000 0.869 228 L CB 0.999 43.109 42.059 0.085 0.000 1.294 228 L HN -0.148 nan 8.230 nan 0.000 0.405 229 F N 2.388 122.365 119.950 0.045 0.000 2.588 229 F HA 1.022 5.549 4.527 0.000 0.000 0.310 229 F C -0.079 175.702 175.800 -0.030 0.000 1.082 229 F CA -0.587 57.403 58.000 -0.016 0.000 0.929 229 F CB 1.658 40.604 39.000 -0.090 0.000 1.254 229 F HN 0.627 nan 8.300 nan 0.000 0.455 230 G N 0.354 109.233 108.800 0.132 0.000 2.569 230 G HA2 0.616 4.576 3.960 0.000 0.000 0.300 230 G HA3 0.616 4.576 3.960 0.000 0.000 0.300 230 G C -1.772 173.265 174.900 0.228 0.000 1.269 230 G CA -1.100 44.019 45.100 0.031 0.000 0.959 230 G HN 0.767 nan 8.290 nan 0.000 0.478 231 T N 1.031 115.735 114.554 0.250 0.000 2.841 231 T HA 0.427 4.777 4.350 0.000 0.000 0.283 231 T C 0.177 174.980 174.700 0.172 0.000 1.000 231 T CA -0.339 61.821 62.100 0.100 0.000 0.977 231 T CB 1.338 70.200 68.868 -0.010 0.000 0.979 231 T HN 0.332 nan 8.240 nan 0.000 0.446 232 L N 3.269 124.511 121.223 0.032 0.000 2.477 232 L HA 0.201 4.541 4.340 0.000 0.000 0.272 232 L C 0.871 177.865 176.870 0.205 0.000 1.157 232 L CA -0.466 54.404 54.840 0.049 0.000 0.889 232 L CB -0.092 41.942 42.059 -0.042 0.000 1.158 232 L HN 0.718 nan 8.230 nan 0.000 0.473 233 H N 6.353 125.539 119.070 0.193 0.000 3.070 233 H HA 0.006 4.563 4.556 0.001 0.000 0.313 233 H C -1.348 174.200 175.328 0.367 0.000 0.997 233 H CA -0.933 55.288 56.048 0.288 0.000 1.438 233 H CB 1.034 31.050 29.762 0.424 0.000 1.455 233 H HN 0.366 nan 8.280 nan 0.000 0.575 234 P HA -0.101 nan 4.420 nan 0.000 0.225 234 P C 0.897 178.395 177.300 0.331 0.000 1.148 234 P CA 1.531 64.830 63.100 0.332 0.000 0.779 234 P CB 0.266 31.843 31.700 -0.205 0.000 0.780 235 G N -2.364 106.715 108.800 0.464 0.000 3.126 235 G HA2 0.114 4.075 3.960 0.000 0.000 0.224 235 G HA3 0.114 4.075 3.960 0.000 0.000 0.224 235 G C 0.457 175.069 174.900 -0.480 0.000 1.142 235 G CA -0.040 45.022 45.100 -0.063 0.000 0.759 235 G HN 0.159 nan 8.290 nan 0.000 0.550 236 F N -0.925 119.081 119.950 0.093 0.000 2.856 236 F HA 0.185 4.712 4.527 0.000 0.000 0.338 236 F C 1.659 177.588 175.800 0.216 0.000 1.100 236 F CA -1.353 56.676 58.000 0.049 0.000 1.150 236 F CB -0.164 38.772 39.000 -0.106 0.000 1.101 236 F HN 0.218 nan 8.300 nan 0.000 0.548 237 Y N -0.449 120.087 120.300 0.393 0.000 2.384 237 Y HA 0.127 4.677 4.550 0.001 0.000 0.289 237 Y C 1.724 177.846 175.900 0.369 0.000 1.152 237 Y CA 1.256 59.585 58.100 0.381 0.000 1.258 237 Y CB -1.025 37.645 38.460 0.350 0.000 0.979 237 Y HN 0.007 nan 8.280 nan 0.000 0.549 238 G N -0.171 108.531 108.800 -0.165 0.000 3.393 238 G HA2 0.240 4.200 3.960 0.000 0.000 0.255 238 G HA3 0.240 4.200 3.960 0.000 0.000 0.255 238 G C -0.242 174.663 174.900 0.009 0.000 1.097 238 G CA -0.146 44.920 45.100 -0.056 0.000 0.780 238 G HN 0.267 nan 8.290 nan 0.000 0.540 239 S N 0.354 116.116 115.700 0.104 0.000 2.646 239 S HA 0.554 5.025 4.470 0.000 0.000 0.276 239 S C 0.582 175.119 174.600 -0.105 0.000 1.222 239 S CA -0.518 57.706 58.200 0.041 0.000 1.014 239 S CB 1.538 64.831 63.200 0.156 0.000 0.991 239 S HN 0.479 nan 8.310 nan 0.000 0.533 240 S N 1.069 116.622 115.700 -0.244 0.000 2.601 240 S HA 0.234 4.704 4.470 0.000 0.000 0.271 240 S C 1.265 175.371 174.600 -0.823 0.000 1.305 240 S CA -0.844 57.136 58.200 -0.366 0.000 1.022 240 S CB 0.622 63.692 63.200 -0.216 0.000 0.940 240 S HN 0.808 nan 8.310 nan 0.000 0.525 241 R N 1.027 121.006 120.500 -0.868 0.000 2.117 241 R HA -0.169 4.171 4.340 0.000 0.000 0.243 241 R C 1.218 177.158 176.300 -0.601 0.000 1.143 241 R CA 1.838 57.298 56.100 -1.067 0.000 0.968 241 R CB -0.827 29.268 30.300 -0.343 0.000 0.863 241 R HN 0.647 nan 8.270 nan 0.000 0.444 242 E N 1.245 121.244 120.200 -0.334 0.000 2.209 242 E HA -0.115 4.236 4.350 0.000 0.000 0.196 242 E C 1.914 178.423 176.600 -0.152 0.000 0.993 242 E CA 1.623 57.921 56.400 -0.169 0.000 0.819 242 E CB -0.142 29.493 29.700 -0.109 0.000 0.745 242 E HN 0.579 nan 8.360 nan 0.000 0.477 243 A N 0.021 122.710 122.820 -0.217 0.000 2.178 243 A HA 0.097 4.417 4.320 0.000 0.000 0.211 243 A C 0.486 178.084 177.584 0.025 0.000 1.157 243 A CA -0.277 51.713 52.037 -0.079 0.000 0.780 243 A CB -0.314 18.651 19.000 -0.057 0.000 0.828 243 A HN 0.165 nan 8.150 nan 0.000 0.476 244 F N 1.220 121.022 119.950 -0.247 0.000 2.607 244 F HA 0.036 4.564 4.527 0.001 0.000 0.374 244 F C 1.548 176.984 175.800 -0.606 0.000 1.104 244 F CA 0.391 58.019 58.000 -0.619 0.000 1.296 244 F CB 0.759 39.170 39.000 -0.980 0.000 1.085 244 F HN 0.171 nan 8.300 nan 0.000 0.584 245 T N 1.113 115.239 114.554 -0.714 0.000 3.467 245 T HA 0.190 4.541 4.350 0.000 0.000 0.232 245 T C -0.085 174.690 174.700 0.125 0.000 0.876 245 T CA -0.361 61.585 62.100 -0.257 0.000 0.939 245 T CB -1.139 67.596 68.868 -0.222 0.000 1.165 245 T HN 0.361 nan 8.240 nan 0.000 0.615 246 Y N 0.785 121.193 120.300 0.180 0.000 2.335 246 Y HA 0.263 4.813 4.550 0.001 0.000 0.348 246 Y C 1.156 177.144 175.900 0.146 0.000 1.280 246 Y CA -1.321 56.910 58.100 0.219 0.000 1.504 246 Y CB 0.462 39.014 38.460 0.152 0.000 1.366 246 Y HN 0.236 nan 8.280 nan 0.000 0.621 247 E N 1.092 121.453 120.200 0.267 0.000 2.290 247 E HA 0.067 4.417 4.350 0.000 0.000 0.277 247 E C -0.102 176.630 176.600 0.221 0.000 1.035 247 E CA -0.183 56.307 56.400 0.151 0.000 0.873 247 E CB 0.591 30.314 29.700 0.039 0.000 1.029 247 E HN 0.372 nan 8.360 nan 0.000 0.419 248 R N 3.712 124.342 120.500 0.217 0.000 2.362 248 R HA 0.199 4.539 4.340 0.000 0.000 0.227 248 R C -0.051 176.423 176.300 0.291 0.000 0.905 248 R CA -0.013 56.271 56.100 0.306 0.000 1.067 248 R CB 0.046 30.464 30.300 0.197 0.000 1.078 248 R HN 0.397 nan 8.270 nan 0.000 0.516 249 R N 1.449 122.031 120.500 0.138 0.000 2.216 249 R HA 0.168 4.509 4.340 0.000 0.000 0.332 249 R C -1.730 174.407 176.300 -0.271 0.000 1.056 249 R CA -1.656 54.407 56.100 -0.061 0.000 0.901 249 R CB 0.830 31.101 30.300 -0.049 0.000 1.039 249 R HN -0.182 nan 8.270 nan 0.000 0.456 250 P HA -0.159 nan 4.420 nan 0.000 0.221 250 P C 0.477 177.561 177.300 -0.360 0.000 1.145 250 P CA 1.033 63.550 63.100 -0.972 0.000 0.795 250 P CB 0.365 31.596 31.700 -0.782 0.000 0.775 251 Q N -1.252 118.419 119.800 -0.214 0.000 2.436 251 Q HA 0.028 4.369 4.340 0.000 0.000 0.209 251 Q C 0.910 176.878 176.000 -0.053 0.000 0.965 251 Q CA 0.551 56.290 55.803 -0.108 0.000 0.910 251 Q CB -0.394 28.294 28.738 -0.083 0.000 0.980 251 Q HN 0.105 nan 8.270 nan 0.000 0.491 252 S N -0.397 115.281 115.700 -0.035 0.000 2.541 252 S HA 0.110 4.580 4.470 0.000 0.000 0.283 252 S C 0.768 175.401 174.600 0.055 0.000 1.196 252 S CA -0.675 57.534 58.200 0.015 0.000 1.062 252 S CB 0.872 64.074 63.200 0.004 0.000 1.009 252 S HN 0.070 nan 8.310 nan 0.000 0.502 253 Q N 2.747 122.588 119.800 0.069 0.000 2.291 253 Q HA 0.018 4.358 4.340 0.000 0.000 0.205 253 Q C 1.769 177.796 176.000 0.044 0.000 0.970 253 Q CA 1.269 57.123 55.803 0.085 0.000 0.876 253 Q CB -0.527 28.288 28.738 0.128 0.000 0.935 253 Q HN 0.789 nan 8.270 nan 0.000 0.455 254 A N -0.197 122.574 122.820 -0.081 0.000 2.251 254 A HA -0.025 4.295 4.320 0.000 0.000 0.209 254 A C 0.340 177.874 177.584 -0.083 0.000 1.187 254 A CA -0.477 51.427 52.037 -0.222 0.000 0.823 254 A CB -0.486 18.133 19.000 -0.635 0.000 0.846 254 A HN 0.275 nan 8.150 nan 0.000 0.486 255 Y N 0.961 121.198 120.300 -0.105 0.000 2.805 255 Y HA 0.266 4.816 4.550 0.000 0.000 0.331 255 Y C -0.329 175.526 175.900 -0.075 0.000 1.241 255 Y CA -0.053 58.009 58.100 -0.064 0.000 1.546 255 Y CB -0.082 38.354 38.460 -0.040 0.000 1.248 255 Y HN 0.226 nan 8.280 nan 0.000 0.559 256 I N 9.661 129.827 120.570 -0.673 0.000 2.500 256 I HA 0.268 4.438 4.170 0.000 0.000 0.286 256 I C -2.338 173.409 176.117 -0.617 0.000 1.063 256 I CA -2.201 58.695 61.300 -0.675 0.000 1.062 256 I CB 2.107 39.786 38.000 -0.534 0.000 1.223 256 I HN 0.500 nan 8.210 nan 0.000 0.435 257 P HA 0.070 nan 4.420 nan 0.000 0.271 257 P C 0.115 177.399 177.300 -0.025 0.000 1.233 257 P CA -0.344 62.609 63.100 -0.245 0.000 0.789 257 P CB 1.106 32.725 31.700 -0.135 0.000 0.951 258 K N 1.100 121.526 120.400 0.044 0.000 2.281 258 K HA -0.134 4.187 4.320 0.000 0.000 0.203 258 K C 1.000 177.615 176.600 0.024 0.000 1.046 258 K CA 1.524 57.839 56.287 0.047 0.000 0.938 258 K CB -0.671 31.851 32.500 0.037 0.000 0.737 258 K HN 0.608 nan 8.250 nan 0.000 0.458 259 D N -0.280 120.129 120.400 0.014 0.000 2.340 259 D HA 0.022 4.662 4.640 0.000 0.000 0.217 259 D C 0.043 176.348 176.300 0.008 0.000 1.081 259 D CA -0.010 53.992 54.000 0.005 0.000 0.842 259 D CB 0.083 40.884 40.800 0.002 0.000 0.934 259 D HN 0.095 nan 8.370 nan 0.000 0.511 260 E N -0.400 119.812 120.200 0.021 0.000 2.320 260 E HA 0.636 4.987 4.350 0.000 0.000 0.264 260 E C -0.328 176.353 176.600 0.136 0.000 0.923 260 E CA -1.151 55.261 56.400 0.020 0.000 0.796 260 E CB 2.145 31.806 29.700 -0.064 0.000 1.262 260 E HN 0.189 nan 8.360 nan 0.000 0.428 261 G N 1.556 110.432 108.800 0.126 0.000 2.764 261 G HA2 -0.095 3.865 3.960 0.000 0.000 0.678 261 G HA3 -0.095 3.865 3.960 0.000 0.000 0.678 261 G C -0.553 174.485 174.900 0.231 0.000 1.341 261 G CA -0.670 44.611 45.100 0.302 0.000 0.836 261 G HN 0.522 nan 8.290 nan 0.000 0.632 262 D N 0.243 120.746 120.400 0.172 0.000 2.468 262 D HA 0.280 4.920 4.640 0.000 0.000 0.243 262 D C 0.736 176.794 176.300 -0.403 0.000 0.994 262 D CA 1.315 55.224 54.000 -0.152 0.000 0.932 262 D CB 0.326 41.105 40.800 -0.035 0.000 1.078 262 D HN 0.352 nan 8.370 nan 0.000 0.473 263 F N -1.329 118.735 119.950 0.189 0.000 2.692 263 F HA 0.340 4.867 4.527 0.000 0.000 0.320 263 F C -0.966 174.434 175.800 -0.665 0.000 1.123 263 F CA -1.350 56.545 58.000 -0.176 0.000 0.961 263 F CB 1.536 40.271 39.000 -0.442 0.000 1.383 263 F HN -0.297 nan 8.300 nan 0.000 0.483 264 Y N 1.817 121.579 120.300 -0.896 0.000 2.417 264 Y HA 0.488 5.038 4.550 0.001 0.000 0.336 264 Y C -1.274 174.412 175.900 -0.356 0.000 0.961 264 Y CA -1.178 56.422 58.100 -0.834 0.000 1.215 264 Y CB 0.133 37.806 38.460 -1.310 0.000 1.120 264 Y HN 0.371 nan 8.280 nan 0.000 0.499 265 Y N 5.948 126.027 120.300 -0.369 0.000 2.301 265 Y HA 0.358 4.909 4.550 0.001 0.000 0.325 265 Y C 0.148 175.908 175.900 -0.233 0.000 1.203 265 Y CA -0.951 57.050 58.100 -0.164 0.000 1.255 265 Y CB 0.888 39.298 38.460 -0.083 0.000 1.232 265 Y HN 0.570 nan 8.280 nan 0.000 0.501 266 L N 0.341 121.661 121.223 0.161 0.000 2.325 266 L HA 0.704 5.045 4.340 0.000 0.000 0.279 266 L C 0.947 177.912 176.870 0.158 0.000 1.054 266 L CA -0.531 54.399 54.840 0.150 0.000 0.804 266 L CB 1.613 43.730 42.059 0.097 0.000 1.200 266 L HN 0.820 nan 8.230 nan 0.000 0.436 267 G N 2.002 110.879 108.800 0.128 0.000 2.598 267 G HA2 -0.059 3.902 3.960 0.000 0.000 0.215 267 G HA3 -0.059 3.902 3.960 0.000 0.000 0.215 267 G C 1.053 176.120 174.900 0.279 0.000 1.131 267 G CA 0.437 45.632 45.100 0.157 0.000 0.785 267 G HN 0.946 nan 8.290 nan 0.000 0.539 268 G N -0.720 108.221 108.800 0.236 0.000 2.920 268 G HA2 0.272 4.232 3.960 0.000 0.000 0.208 268 G HA3 0.272 4.232 3.960 0.000 0.000 0.208 268 G C -0.086 175.021 174.900 0.344 0.000 1.159 268 G CA -0.317 44.923 45.100 0.232 0.000 0.784 268 G HN 0.357 nan 8.290 nan 0.000 0.535 269 F N 0.978 121.068 119.950 0.233 0.000 3.395 269 F HA 0.460 4.987 4.527 0.000 0.000 0.382 269 F C -1.472 174.473 175.800 0.241 0.000 1.264 269 F CA -1.707 56.410 58.000 0.195 0.000 1.277 269 F CB 0.787 39.941 39.000 0.257 0.000 1.780 269 F HN 0.035 nan 8.300 nan 0.000 0.691 270 F N 3.017 123.184 119.950 0.362 0.000 2.685 270 F HA 1.031 5.558 4.527 0.000 0.000 0.315 270 F C -0.449 175.011 175.800 -0.566 0.000 1.126 270 F CA -0.616 57.273 58.000 -0.186 0.000 0.950 270 F CB 1.602 40.469 39.000 -0.222 0.000 1.360 270 F HN 0.506 nan 8.300 nan 0.000 0.469 271 G N -0.836 107.196 108.800 -1.281 0.000 2.348 271 G HA2 0.694 4.654 3.960 0.000 0.000 0.296 271 G HA3 0.694 4.654 3.960 0.000 0.000 0.296 271 G C -0.776 173.712 174.900 -0.687 0.000 1.258 271 G CA 0.045 44.580 45.100 -0.942 0.000 0.868 271 G HN 2.188 nan 8.290 nan 0.000 0.488 272 G N -1.265 107.496 108.800 -0.065 0.000 2.332 272 G HA2 0.569 4.529 3.960 0.000 0.000 0.265 272 G HA3 0.569 4.529 3.960 0.000 0.000 0.265 272 G C 0.144 175.211 174.900 0.279 0.000 1.329 272 G CA 0.762 45.992 45.100 0.215 0.000 0.949 272 G HN 2.192 nan 8.290 nan 0.000 0.476 273 S N -0.587 115.217 115.700 0.174 0.000 2.584 273 S HA 0.397 4.867 4.470 0.000 0.000 0.270 273 S C 1.623 176.184 174.600 -0.064 0.000 1.346 273 S CA 0.278 58.439 58.200 -0.065 0.000 1.018 273 S CB 1.483 64.622 63.200 -0.102 0.000 0.899 273 S HN 1.435 nan 8.310 nan 0.000 0.542 274 V N 1.881 121.727 119.914 -0.113 0.000 2.332 274 V HA -0.233 3.888 4.120 0.000 0.000 0.248 274 V C 2.927 178.988 176.094 -0.056 0.000 1.055 274 V CA 2.391 64.637 62.300 -0.091 0.000 1.038 274 V CB -1.340 30.448 31.823 -0.057 0.000 0.651 274 V HN 1.026 nan 8.190 nan 0.000 0.450 275 Q N -0.275 119.498 119.800 -0.045 0.000 2.061 275 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 275 Q C 2.287 178.272 176.000 -0.025 0.000 0.984 275 Q CA 1.979 57.767 55.803 -0.026 0.000 0.846 275 Q CB -0.091 28.635 28.738 -0.020 0.000 0.902 275 Q HN 0.600 nan 8.270 nan 0.000 0.421 276 E N -0.258 119.931 120.200 -0.017 0.000 2.106 276 E HA -0.116 4.234 4.350 0.000 0.000 0.192 276 E C 2.151 178.720 176.600 -0.051 0.000 0.984 276 E CA 0.979 57.374 56.400 -0.008 0.000 0.806 276 E CB -0.108 29.610 29.700 0.029 0.000 0.750 276 E HN 0.268 nan 8.360 nan 0.000 0.458 277 V N 1.621 121.502 119.914 -0.055 0.000 2.427 277 V HA -0.241 3.879 4.120 0.000 0.000 0.248 277 V C 2.347 178.385 176.094 -0.092 0.000 1.051 277 V CA 1.611 63.872 62.300 -0.064 0.000 1.048 277 V CB -0.451 31.326 31.823 -0.076 0.000 0.666 277 V HN 0.259 nan 8.190 nan 0.000 0.456 278 Q N -0.484 119.270 119.800 -0.076 0.000 2.167 278 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 278 Q C 2.462 178.398 176.000 -0.107 0.000 0.970 278 Q CA 1.146 56.909 55.803 -0.067 0.000 0.855 278 Q CB -0.167 28.558 28.738 -0.022 0.000 0.911 278 Q HN 0.579 nan 8.270 nan 0.000 0.438 279 R N 0.499 120.932 120.500 -0.112 0.000 2.075 279 R HA -0.088 4.253 4.340 0.000 0.000 0.232 279 R C 2.352 178.460 176.300 -0.319 0.000 1.126 279 R CA 0.915 56.938 56.100 -0.127 0.000 0.963 279 R CB -0.289 29.983 30.300 -0.048 0.000 0.858 279 R HN 0.238 nan 8.270 nan 0.000 0.435 280 L N 0.786 121.700 121.223 -0.515 0.000 2.027 280 L HA -0.172 4.168 4.340 0.000 0.000 0.206 280 L C 2.427 178.897 176.870 -0.666 0.000 1.074 280 L CA 2.051 56.243 54.840 -1.079 0.000 0.745 280 L CB -0.516 40.986 42.059 -0.929 0.000 0.898 280 L HN 0.314 nan 8.230 nan 0.000 0.433 281 T N -2.872 111.460 114.554 -0.370 0.000 2.867 281 T HA -0.256 4.094 4.350 0.000 0.000 0.268 281 T C 1.980 176.576 174.700 -0.173 0.000 1.057 281 T CA 1.336 63.293 62.100 -0.239 0.000 1.136 281 T CB -0.431 68.360 68.868 -0.128 0.000 0.874 281 T HN 0.368 nan 8.240 nan 0.000 0.466 282 R N 1.049 121.453 120.500 -0.159 0.000 2.090 282 R HA 0.188 4.529 4.340 0.000 0.000 0.228 282 R C 2.714 178.979 176.300 -0.058 0.000 1.110 282 R CA 1.148 57.201 56.100 -0.077 0.000 0.973 282 R CB -0.662 29.599 30.300 -0.065 0.000 0.869 282 R HN 0.484 nan 8.270 nan 0.000 0.440 283 A N 0.128 122.864 122.820 -0.139 0.000 1.898 283 A HA -0.182 4.138 4.320 0.000 0.000 0.216 283 A C 2.432 179.966 177.584 -0.085 0.000 1.181 283 A CA 1.401 53.392 52.037 -0.077 0.000 0.620 283 A CB -1.154 17.822 19.000 -0.041 0.000 0.819 283 A HN 0.620 nan 8.150 nan 0.000 0.442 284 C N -1.090 118.104 119.300 -0.177 0.000 2.432 284 C HA -0.138 4.323 4.460 0.000 0.000 0.277 284 C C 2.646 177.524 174.990 -0.185 0.000 1.249 284 C CA 1.652 60.565 59.018 -0.176 0.000 1.725 284 C CB -1.368 26.237 27.740 -0.224 0.000 2.028 284 C HN 0.791 nan 8.230 nan 0.000 0.477 285 H N 0.520 119.469 119.070 -0.202 0.000 2.319 285 H HA -0.140 4.416 4.556 0.001 0.000 0.299 285 H C 2.280 177.523 175.328 -0.142 0.000 1.092 285 H CA 2.517 58.463 56.048 -0.170 0.000 1.302 285 H CB -0.373 29.311 29.762 -0.130 0.000 1.373 285 H HN 0.625 nan 8.280 nan 0.000 0.497 286 Q N -0.470 119.248 119.800 -0.137 0.000 2.084 286 Q HA -0.091 4.250 4.340 0.000 0.000 0.202 286 Q C 2.578 178.487 176.000 -0.152 0.000 0.978 286 Q CA 1.174 56.887 55.803 -0.151 0.000 0.844 286 Q CB -0.137 28.578 28.738 -0.038 0.000 0.898 286 Q HN 0.611 nan 8.270 nan 0.000 0.426 287 A N 0.776 123.526 122.820 -0.117 0.000 1.933 287 A HA -0.172 4.148 4.320 0.000 0.000 0.218 287 A C 2.037 179.532 177.584 -0.147 0.000 1.175 287 A CA 1.354 53.358 52.037 -0.055 0.000 0.628 287 A CB -0.451 18.603 19.000 0.090 0.000 0.814 287 A HN 0.293 nan 8.150 nan 0.000 0.444 288 M N -1.364 118.009 119.600 -0.378 0.000 2.254 288 M HA -0.054 4.426 4.480 0.000 0.000 0.265 288 M C 2.281 178.450 176.300 -0.218 0.000 1.066 288 M CA 1.298 56.373 55.300 -0.375 0.000 1.123 288 M CB -0.410 31.921 32.600 -0.448 0.000 1.388 288 M HN 0.404 nan 8.290 nan 0.000 0.425 289 M N -0.500 118.939 119.600 -0.268 0.000 2.175 289 M HA -0.139 4.342 4.480 0.000 0.000 0.264 289 M C 2.129 178.359 176.300 -0.117 0.000 1.063 289 M CA 1.097 56.268 55.300 -0.215 0.000 1.119 289 M CB -0.341 32.089 32.600 -0.284 0.000 1.377 289 M HN 0.100 nan 8.290 nan 0.000 0.415 290 V N 0.304 120.163 119.914 -0.092 0.000 2.358 290 V HA -0.259 3.862 4.120 0.000 0.000 0.246 290 V C 1.656 177.737 176.094 -0.023 0.000 1.047 290 V CA 1.879 64.153 62.300 -0.044 0.000 1.035 290 V CB -0.686 31.124 31.823 -0.021 0.000 0.658 290 V HN 0.365 nan 8.190 nan 0.000 0.452 291 D N -0.500 119.897 120.400 -0.006 0.000 2.117 291 D HA -0.198 4.443 4.640 0.000 0.000 0.197 291 D C 2.204 178.501 176.300 -0.005 0.000 0.987 291 D CA 1.442 55.453 54.000 0.019 0.000 0.829 291 D CB -0.225 40.624 40.800 0.080 0.000 0.961 291 D HN 0.512 nan 8.370 nan 0.000 0.460 292 Q N 0.107 119.892 119.800 -0.025 0.000 2.096 292 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 292 Q C 2.003 177.988 176.000 -0.025 0.000 0.982 292 Q CA 1.720 57.507 55.803 -0.027 0.000 0.850 292 Q CB -0.101 28.610 28.738 -0.045 0.000 0.901 292 Q HN 0.232 nan 8.270 nan 0.000 0.422 293 A N 1.071 123.872 122.820 -0.031 0.000 1.933 293 A HA -0.152 4.168 4.320 0.000 0.000 0.218 293 A C 1.562 179.135 177.584 -0.019 0.000 1.175 293 A CA 1.515 53.537 52.037 -0.025 0.000 0.628 293 A CB -0.420 18.564 19.000 -0.028 0.000 0.814 293 A HN 0.453 nan 8.150 nan 0.000 0.444 294 N N -0.115 118.575 118.700 -0.018 0.000 2.370 294 N HA 0.134 4.874 4.740 0.000 0.000 0.198 294 N C 0.876 176.376 175.510 -0.017 0.000 1.156 294 N CA 0.867 53.907 53.050 -0.017 0.000 0.839 294 N CB 0.028 38.505 38.487 -0.016 0.000 0.989 294 N HN 0.599 nan 8.380 nan 0.000 0.468 295 G N 1.608 110.399 108.800 -0.015 0.000 2.338 295 G HA2 -0.269 3.691 3.960 0.000 0.000 0.296 295 G HA3 -0.269 3.691 3.960 0.000 0.000 0.296 295 G C -0.160 174.731 174.900 -0.015 0.000 1.040 295 G CA 0.331 45.422 45.100 -0.014 0.000 1.004 295 G HN 0.451 nan 8.290 nan 0.000 0.509 296 I N -1.337 119.226 120.570 -0.012 0.000 2.802 296 I HA 0.698 4.868 4.170 0.000 0.000 0.298 296 I C -1.308 174.807 176.117 -0.003 0.000 1.176 296 I CA -1.314 59.977 61.300 -0.014 0.000 1.025 296 I CB 2.189 40.179 38.000 -0.018 0.000 1.243 296 I HN 0.084 nan 8.210 nan 0.000 0.424 297 E N 5.495 125.683 120.200 -0.021 0.000 2.218 297 E HA 0.648 4.998 4.350 0.000 0.000 0.263 297 E C -0.811 175.731 176.600 -0.097 0.000 0.879 297 E CA -0.533 55.854 56.400 -0.022 0.000 0.762 297 E CB 1.905 31.596 29.700 -0.014 0.000 1.166 297 E HN 0.688 nan 8.360 nan 0.000 0.415 298 A N 3.813 126.596 122.820 -0.062 0.000 2.561 298 A HA 0.038 4.359 4.320 0.000 0.000 0.234 298 A C 1.509 178.897 177.584 -0.327 0.000 1.055 298 A CA 0.450 52.402 52.037 -0.142 0.000 0.756 298 A CB 0.427 19.347 19.000 -0.134 0.000 0.986 298 A HN 0.855 nan 8.150 nan 0.000 0.505 299 V N 2.157 121.905 119.914 -0.277 0.000 2.313 299 V HA -0.234 3.886 4.120 0.000 0.000 0.253 299 V C 1.130 176.774 176.094 -0.750 0.000 1.070 299 V CA 2.368 64.391 62.300 -0.461 0.000 1.057 299 V CB -0.374 31.265 31.823 -0.306 0.000 0.653 299 V HN 0.880 nan 8.190 nan 0.000 0.450 300 W N -1.041 120.174 121.300 -0.143 0.000 2.357 300 W HA 0.439 5.099 4.660 0.000 0.000 0.386 300 W C 1.143 177.734 176.519 0.120 0.000 0.889 300 W CA -0.049 57.312 57.345 0.026 0.000 2.425 300 W CB -0.065 29.480 29.460 0.143 0.000 1.244 300 W HN 0.553 nan 8.180 nan 0.000 0.646 301 H N -1.167 118.020 119.070 0.195 0.000 1.452 301 H HA -0.361 4.196 4.556 0.000 0.000 0.090 301 H C 1.479 176.969 175.328 0.271 0.000 0.988 301 H CA 1.651 57.816 56.048 0.194 0.000 1.901 301 H CB -1.085 28.751 29.762 0.124 0.000 2.257 301 H HN 0.042 nan 8.280 nan 0.000 0.961 302 D N 0.569 121.171 120.400 0.337 0.000 2.149 302 D HA -0.184 4.456 4.640 0.000 0.000 0.194 302 D C 2.025 178.419 176.300 0.156 0.000 1.001 302 D CA 1.727 55.837 54.000 0.183 0.000 0.849 302 D CB -0.417 40.416 40.800 0.055 0.000 0.939 302 D HN 0.610 nan 8.370 nan 0.000 0.449 303 E N 0.659 120.971 120.200 0.187 0.000 2.110 303 E HA -0.133 4.218 4.350 0.000 0.000 0.193 303 E C 1.988 178.640 176.600 0.086 0.000 0.988 303 E CA 0.947 57.418 56.400 0.117 0.000 0.804 303 E CB 0.197 30.006 29.700 0.181 0.000 0.745 303 E HN 0.009 nan 8.360 nan 0.000 0.458 304 S N -0.267 115.530 115.700 0.162 0.000 2.368 304 S HA -0.156 4.314 4.470 0.000 0.000 0.225 304 S C 1.602 176.145 174.600 -0.095 0.000 1.030 304 S CA 1.415 59.650 58.200 0.058 0.000 0.999 304 S CB -0.383 62.818 63.200 0.002 0.000 0.844 304 S HN 0.464 nan 8.310 nan 0.000 0.459 305 H N 0.662 119.737 119.070 0.007 0.000 2.395 305 H HA 0.089 4.645 4.556 0.001 0.000 0.299 305 H C 2.027 177.319 175.328 -0.061 0.000 1.070 305 H CA 1.059 57.090 56.048 -0.027 0.000 1.356 305 H CB -0.295 29.443 29.762 -0.040 0.000 1.401 305 H HN 0.176 nan 8.280 nan 0.000 0.524 306 L N 0.675 121.893 121.223 -0.007 0.000 2.042 306 L HA -0.173 4.168 4.340 0.000 0.000 0.210 306 L C 1.716 178.542 176.870 -0.074 0.000 1.076 306 L CA 1.686 56.444 54.840 -0.135 0.000 0.749 306 L CB -0.530 41.383 42.059 -0.243 0.000 0.893 306 L HN 0.261 nan 8.230 nan 0.000 0.432 307 N N -0.198 118.461 118.700 -0.068 0.000 2.188 307 N HA -0.216 4.524 4.740 0.000 0.000 0.184 307 N C 1.838 177.281 175.510 -0.111 0.000 1.018 307 N CA 1.292 54.314 53.050 -0.048 0.000 0.858 307 N CB -0.054 38.371 38.487 -0.103 0.000 0.989 307 N HN 0.281 nan 8.380 nan 0.000 0.426 308 K N 0.802 121.125 120.400 -0.128 0.000 2.057 308 K HA -0.137 4.183 4.320 0.000 0.000 0.206 308 K C 1.980 178.559 176.600 -0.035 0.000 1.050 308 K CA 1.024 57.232 56.287 -0.133 0.000 0.935 308 K CB -0.745 31.696 32.500 -0.099 0.000 0.715 308 K HN 0.162 nan 8.250 nan 0.000 0.439 309 Y N 0.724 120.977 120.300 -0.078 0.000 2.145 309 Y HA -0.105 4.445 4.550 0.000 0.000 0.286 309 Y C 1.596 177.497 175.900 0.002 0.000 1.145 309 Y CA 1.891 59.977 58.100 -0.022 0.000 1.148 309 Y CB -0.096 38.278 38.460 -0.143 0.000 0.981 309 Y HN 0.008 nan 8.280 nan 0.000 0.507 310 L N -0.352 120.866 121.223 -0.009 0.000 2.362 310 L HA -0.152 4.189 4.340 0.000 0.000 0.219 310 L C 2.185 178.983 176.870 -0.121 0.000 1.134 310 L CA 0.538 55.294 54.840 -0.139 0.000 0.807 310 L CB -0.471 41.354 42.059 -0.389 0.000 0.927 310 L HN 0.346 nan 8.230 nan 0.000 0.447 311 L N -0.346 120.817 121.223 -0.100 0.000 2.072 311 L HA -0.081 4.260 4.340 0.000 0.000 0.205 311 L C 2.589 179.303 176.870 -0.259 0.000 1.079 311 L CA 1.608 56.364 54.840 -0.140 0.000 0.752 311 L CB -0.385 41.571 42.059 -0.172 0.000 0.906 311 L HN 0.054 nan 8.230 nan 0.000 0.436 312 R N -0.771 119.550 120.500 -0.298 0.000 2.200 312 R HA 0.122 4.463 4.340 0.000 0.000 0.208 312 R C -0.058 175.806 176.300 -0.727 0.000 1.033 312 R CA 0.417 56.237 56.100 -0.467 0.000 1.000 312 R CB -0.717 29.301 30.300 -0.470 0.000 0.906 312 R HN 0.510 nan 8.270 nan 0.000 0.462 313 H N 0.618 119.380 119.070 -0.513 0.000 2.791 313 H HA 0.252 4.808 4.556 0.001 0.000 0.272 313 H C -0.521 174.562 175.328 -0.410 0.000 1.188 313 H CA -0.722 55.030 56.048 -0.493 0.000 1.436 313 H CB 0.834 30.158 29.762 -0.731 0.000 1.467 313 H HN -0.350 nan 8.280 nan 0.000 0.500 314 K N 3.943 124.106 120.400 -0.394 0.000 2.484 314 K HA 0.077 4.397 4.320 0.000 0.000 0.280 314 K C -2.314 174.186 176.600 -0.168 0.000 1.013 314 K CA -1.429 54.518 56.287 -0.567 0.000 1.029 314 K CB 0.205 31.899 32.500 -1.344 0.000 0.902 314 K HN 0.466 nan 8.250 nan 0.000 0.481 315 P HA 0.022 nan 4.420 nan 0.000 0.271 315 P C 0.491 178.018 177.300 0.378 0.000 1.218 315 P CA -0.100 63.111 63.100 0.185 0.000 0.780 315 P CB 0.447 32.236 31.700 0.148 0.000 0.901 316 T N -1.136 113.582 114.554 0.273 0.000 3.113 316 T HA 0.123 4.474 4.350 0.000 0.000 0.256 316 T C 0.565 175.397 174.700 0.220 0.000 1.131 316 T CA 0.581 62.844 62.100 0.271 0.000 1.074 316 T CB -0.026 68.962 68.868 0.200 0.000 0.944 316 T HN 0.378 nan 8.240 nan 0.000 0.516 317 K N 0.232 120.757 120.400 0.208 0.000 2.546 317 K HA 0.628 4.948 4.320 0.000 0.000 0.264 317 K C -1.961 174.705 176.600 0.109 0.000 0.937 317 K CA -0.798 55.544 56.287 0.093 0.000 0.833 317 K CB 3.210 35.695 32.500 -0.026 0.000 1.378 317 K HN -0.106 nan 8.250 nan 0.000 0.432 318 V N 3.575 123.489 119.914 0.001 0.000 2.531 318 V HA 0.416 4.537 4.120 0.000 0.000 0.301 318 V C -0.471 175.477 176.094 -0.243 0.000 1.034 318 V CA -0.930 61.356 62.300 -0.022 0.000 0.865 318 V CB 1.604 33.400 31.823 -0.044 0.000 0.995 318 V HN 0.563 nan 8.190 nan 0.000 0.424 319 L N 3.959 124.994 121.223 -0.312 0.000 2.312 319 L HA 0.500 4.840 4.340 0.000 0.000 0.281 319 L C 0.935 177.532 176.870 -0.454 0.000 1.070 319 L CA -0.164 54.348 54.840 -0.547 0.000 0.805 319 L CB 1.698 43.251 42.059 -0.844 0.000 1.174 319 L HN 0.832 nan 8.230 nan 0.000 0.434 320 S N 2.176 117.526 115.700 -0.584 0.000 2.608 320 S HA 0.217 4.687 4.470 0.000 0.000 0.261 320 S C -1.951 172.404 174.600 -0.407 0.000 1.314 320 S CA -1.044 56.613 58.200 -0.906 0.000 0.992 320 S CB 0.628 62.706 63.200 -1.870 0.000 0.935 320 S HN 0.447 nan 8.310 nan 0.000 0.564 321 P HA 0.006 nan 4.420 nan 0.000 0.236 321 P C 0.698 177.989 177.300 -0.015 0.000 1.172 321 P CA 0.757 63.839 63.100 -0.030 0.000 0.759 321 P CB -0.117 31.633 31.700 0.083 0.000 0.843 322 E N -1.510 118.568 120.200 -0.203 0.000 2.204 322 E HA -0.193 4.157 4.350 0.000 0.000 0.195 322 E C 0.922 177.371 176.600 -0.251 0.000 0.990 322 E CA 1.062 57.293 56.400 -0.281 0.000 0.821 322 E CB -0.479 29.018 29.700 -0.337 0.000 0.750 322 E HN 0.451 nan 8.360 nan 0.000 0.477 323 Y N -0.286 119.981 120.300 -0.055 0.000 2.546 323 Y HA 0.222 4.772 4.550 0.000 0.000 0.287 323 Y C 0.632 176.739 175.900 0.346 0.000 1.158 323 Y CA 0.367 58.510 58.100 0.071 0.000 1.307 323 Y CB 0.584 38.892 38.460 -0.253 0.000 1.036 323 Y HN -0.071 nan 8.280 nan 0.000 0.532 324 L N 0.402 121.840 121.223 0.357 0.000 2.727 324 L HA 0.195 4.535 4.340 0.000 0.000 0.255 324 L C -1.641 175.380 176.870 0.252 0.000 0.983 324 L CA -0.261 54.783 54.840 0.340 0.000 0.945 324 L CB 0.746 43.029 42.059 0.375 0.000 1.242 324 L HN 0.145 nan 8.230 nan 0.000 0.449 325 W N 3.925 125.179 121.300 -0.076 0.000 2.902 325 W HA 0.461 5.121 4.660 0.000 0.000 0.346 325 W C -1.488 174.956 176.519 -0.126 0.000 1.139 325 W CA -0.399 56.886 57.345 -0.100 0.000 1.139 325 W CB 2.272 31.647 29.460 -0.141 0.000 1.439 325 W HN 0.347 nan 8.180 nan 0.000 0.558 326 D N 2.763 122.814 120.400 -0.582 0.000 2.389 326 D HA 0.069 4.709 4.640 0.000 0.000 0.256 326 D C 0.594 176.713 176.300 -0.302 0.000 1.239 326 D CA -0.110 53.683 54.000 -0.346 0.000 0.925 326 D CB 1.605 42.203 40.800 -0.337 0.000 1.145 326 D HN 0.520 nan 8.370 nan 0.000 0.542 327 Q N 2.561 122.386 119.800 0.041 0.000 2.167 327 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 327 Q C 1.612 177.670 176.000 0.097 0.000 0.970 327 Q CA 1.289 57.207 55.803 0.191 0.000 0.855 327 Q CB 0.326 29.162 28.738 0.164 0.000 0.911 327 Q HN 0.610 nan 8.270 nan 0.000 0.438 328 Q N -0.159 119.656 119.800 0.025 0.000 2.084 328 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 328 Q C 1.896 177.897 176.000 0.001 0.000 0.978 328 Q CA 1.307 57.123 55.803 0.021 0.000 0.844 328 Q CB -0.008 28.732 28.738 0.004 0.000 0.898 328 Q HN 0.435 nan 8.270 nan 0.000 0.426 329 L N -0.271 120.918 121.223 -0.057 0.000 2.270 329 L HA 0.107 4.447 4.340 0.000 0.000 0.210 329 L C 1.324 178.141 176.870 -0.088 0.000 1.104 329 L CA 1.187 55.979 54.840 -0.080 0.000 0.804 329 L CB 0.350 42.334 42.059 -0.126 0.000 0.937 329 L HN 0.280 nan 8.230 nan 0.000 0.450 330 L N -1.841 119.317 121.223 -0.107 0.000 2.966 330 L HA 0.474 4.815 4.340 0.000 0.000 0.262 330 L C 1.175 178.238 176.870 0.322 0.000 1.165 330 L CA 0.122 54.953 54.840 -0.015 0.000 0.978 330 L CB -0.097 41.681 42.059 -0.468 0.000 1.337 330 L HN 0.284 nan 8.230 nan 0.000 0.563 331 G N 0.775 109.764 108.800 0.315 0.000 2.569 331 G HA2 -0.330 3.630 3.960 0.000 0.000 0.259 331 G HA3 -0.330 3.630 3.960 0.000 0.000 0.259 331 G C -1.148 174.094 174.900 0.569 0.000 1.263 331 G CA 0.111 45.440 45.100 0.382 0.000 0.928 331 G HN 0.188 nan 8.290 nan 0.000 0.572 332 W N 2.516 123.945 121.300 0.214 0.000 2.387 332 W HA 0.592 5.252 4.660 0.001 0.000 0.285 332 W C -2.264 174.266 176.519 0.018 0.000 1.011 332 W CA -2.472 54.910 57.345 0.061 0.000 1.576 332 W CB -0.228 29.242 29.460 0.016 0.000 1.540 332 W HN 0.548 nan 8.180 nan 0.000 0.383 333 P HA 0.202 nan 4.420 nan 0.000 0.269 333 P C 0.842 178.237 177.300 0.158 0.000 1.215 333 P CA 0.366 63.602 63.100 0.227 0.000 0.780 333 P CB 0.978 32.821 31.700 0.238 0.000 0.898 334 A N 2.102 124.967 122.820 0.075 0.000 1.978 334 A HA -0.160 4.160 4.320 0.000 0.000 0.220 334 A C 2.044 179.639 177.584 0.018 0.000 1.170 334 A CA 1.771 53.813 52.037 0.009 0.000 0.636 334 A CB -1.353 17.641 19.000 -0.011 0.000 0.810 334 A HN 0.471 nan 8.150 nan 0.000 0.448 335 V N -0.259 119.674 119.914 0.032 0.000 2.867 335 V HA 0.017 4.137 4.120 0.000 0.000 0.260 335 V C 0.583 176.696 176.094 0.032 0.000 1.099 335 V CA 0.977 63.270 62.300 -0.012 0.000 1.122 335 V CB -0.443 31.382 31.823 0.004 0.000 0.708 335 V HN 0.433 nan 8.190 nan 0.000 0.490 336 L N 0.929 122.181 121.223 0.049 0.000 2.283 336 L HA 0.428 4.768 4.340 0.000 0.000 0.281 336 L C 1.363 178.360 176.870 0.213 0.000 1.033 336 L CA -0.232 54.630 54.840 0.037 0.000 0.848 336 L CB 0.984 42.865 42.059 -0.296 0.000 1.226 336 L HN 0.118 nan 8.230 nan 0.000 0.429 337 R N 1.411 122.006 120.500 0.158 0.000 2.148 337 R HA 0.060 4.400 4.340 0.000 0.000 0.223 337 R C -0.012 176.439 176.300 0.252 0.000 1.088 337 R CA 0.861 57.061 56.100 0.166 0.000 0.985 337 R CB 0.192 30.537 30.300 0.074 0.000 0.880 337 R HN 0.496 nan 8.270 nan 0.000 0.451 338 K N 0.432 120.916 120.400 0.140 0.000 2.502 338 K HA 0.408 4.728 4.320 0.000 0.000 0.257 338 K C -1.231 175.223 176.600 -0.244 0.000 0.938 338 K CA -0.603 55.708 56.287 0.039 0.000 0.819 338 K CB 2.529 35.029 32.500 0.000 0.000 1.333 338 K HN -0.123 nan 8.250 nan 0.000 0.434 339 L N 3.656 124.623 121.223 -0.427 0.000 2.324 339 L HA 0.431 4.771 4.340 0.000 0.000 0.274 339 L C 0.888 177.571 176.870 -0.313 0.000 1.012 339 L CA -0.440 54.080 54.840 -0.534 0.000 0.859 339 L CB 1.118 42.668 42.059 -0.850 0.000 1.224 339 L HN 0.550 nan 8.230 nan 0.000 0.429 340 R N 2.175 122.530 120.500 -0.243 0.000 2.090 340 R HA 0.157 4.497 4.340 0.000 0.000 0.219 340 R C -0.250 176.068 176.300 0.029 0.000 1.100 340 R CA 0.795 56.808 56.100 -0.144 0.000 0.991 340 R CB 0.379 30.513 30.300 -0.277 0.000 0.893 340 R HN 0.266 nan 8.270 nan 0.000 0.443 341 F N 1.837 121.687 119.950 -0.167 0.000 2.562 341 F HA 0.331 4.858 4.527 0.001 0.000 0.319 341 F C -0.710 175.017 175.800 -0.123 0.000 1.154 341 F CA -0.911 56.945 58.000 -0.239 0.000 0.931 341 F CB 1.689 40.567 39.000 -0.203 0.000 1.198 341 F HN -0.079 nan 8.300 nan 0.000 0.444 342 T N 2.251 116.555 114.554 -0.417 0.000 2.901 342 T HA 0.880 5.231 4.350 0.000 0.000 0.293 342 T C -0.415 174.050 174.700 -0.392 0.000 1.084 342 T CA -0.841 61.074 62.100 -0.308 0.000 1.008 342 T CB 1.503 70.291 68.868 -0.133 0.000 1.170 342 T HN 0.857 nan 8.240 nan 0.000 0.509 343 A N 1.097 123.761 122.820 -0.260 0.000 2.407 343 A HA 0.593 4.913 4.320 0.000 0.000 0.248 343 A C 0.147 177.655 177.584 -0.127 0.000 1.082 343 A CA -0.588 51.318 52.037 -0.218 0.000 0.785 343 A CB -0.036 18.862 19.000 -0.170 0.000 1.020 343 A HN 0.868 nan 8.150 nan 0.000 0.489 344 V N 5.466 125.332 119.914 -0.080 0.000 2.383 344 V HA 0.312 4.433 4.120 0.000 0.000 0.275 344 V C -1.162 174.971 176.094 0.066 0.000 1.036 344 V CA -0.877 61.444 62.300 0.034 0.000 0.889 344 V CB 0.710 32.636 31.823 0.172 0.000 0.985 344 V HN 1.018 nan 8.190 nan 0.000 0.459 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.127 63.100 0.046 0.000 0.800 345 P CB 0.000 31.718 31.700 0.030 0.000 0.726