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 1wt3_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QSKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVXXXXXXX XXXXXXXXXX XXXCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPGFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYLGRFFGG 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 0.000 176.295 176.300 -0.009 0.000 1.140 63 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 63 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 64 V N 2.118 122.027 119.914 -0.008 0.000 2.872 64 V HA 0.479 4.599 4.120 0.000 0.000 0.307 64 V C 0.476 176.569 176.094 -0.001 0.000 1.072 64 V CA -0.115 62.184 62.300 -0.002 0.000 1.148 64 V CB 0.239 32.062 31.823 0.001 0.000 0.954 64 V HN 0.614 nan 8.190 nan 0.000 0.490 65 S N 4.278 119.980 115.700 0.005 0.000 2.562 65 S HA 0.397 4.868 4.470 0.000 0.000 0.281 65 S C -0.119 174.490 174.600 0.015 0.000 1.333 65 S CA -0.639 57.567 58.200 0.010 0.000 1.052 65 S CB -0.094 63.113 63.200 0.012 0.000 0.884 65 S HN 0.693 nan 8.310 nan 0.000 0.506 66 L N 5.673 126.909 121.223 0.022 0.000 2.436 66 L HA 0.402 4.742 4.340 0.000 0.000 0.265 66 L C -1.369 175.523 176.870 0.037 0.000 1.168 66 L CA -1.617 53.242 54.840 0.032 0.000 0.815 66 L CB 0.201 42.288 42.059 0.046 0.000 1.109 66 L HN 0.633 nan 8.230 nan 0.000 0.462 67 P HA 0.149 nan 4.420 nan 0.000 0.279 67 P C -1.023 176.306 177.300 0.047 0.000 1.276 67 P CA -0.881 62.241 63.100 0.036 0.000 0.801 67 P CB 0.677 32.397 31.700 0.033 0.000 1.127 68 R N 1.103 121.623 120.500 0.034 0.000 2.570 68 R HA 0.264 4.604 4.340 0.000 0.000 0.277 68 R C -0.521 175.807 176.300 0.047 0.000 1.039 68 R CA 0.436 56.553 56.100 0.028 0.000 1.065 68 R CB -0.097 30.208 30.300 0.009 0.000 0.964 68 R HN 0.468 nan 8.270 nan 0.000 0.428 69 M N 3.875 123.510 119.600 0.058 0.000 2.501 69 M HA 0.325 4.805 4.480 0.000 0.000 0.293 69 M C -1.342 174.950 176.300 -0.014 0.000 1.192 69 M CA -1.118 54.249 55.300 0.111 0.000 0.886 69 M CB 2.742 35.519 32.600 0.295 0.000 1.710 69 M HN 0.281 nan 8.290 nan 0.000 0.457 70 V N 3.300 123.221 119.914 0.012 0.000 2.409 70 V HA 0.662 4.782 4.120 0.000 0.000 0.291 70 V C -1.341 174.752 176.094 -0.003 0.000 1.020 70 V CA -0.483 61.748 62.300 -0.113 0.000 0.848 70 V CB 1.032 32.824 31.823 -0.052 0.000 0.990 70 V HN 0.832 nan 8.190 nan 0.000 0.430 71 Y N 3.382 123.685 120.300 0.005 0.000 2.677 71 Y HA 0.791 5.341 4.550 0.000 0.000 0.334 71 Y C -3.038 172.863 175.900 0.001 0.000 1.196 71 Y CA -3.195 54.906 58.100 0.003 0.000 1.059 71 Y CB 0.094 38.558 38.460 0.007 0.000 1.315 71 Y HN 0.425 nan 8.280 nan 0.000 0.455 72 P HA 0.076 nan 4.420 nan 0.000 0.262 72 P C 0.629 178.046 177.300 0.196 0.000 1.182 72 P CA 0.074 63.254 63.100 0.134 0.000 0.761 72 P CB 1.014 32.776 31.700 0.102 0.000 0.795 73 Q N 2.862 122.710 119.800 0.080 0.000 1.978 73 Q HA -0.204 4.136 4.340 0.000 0.000 0.211 73 Q C -0.341 175.742 176.000 0.138 0.000 1.013 73 Q CA 2.083 57.936 55.803 0.082 0.000 0.869 73 Q CB -0.059 28.697 28.738 0.029 0.000 0.953 73 Q HN 0.763 nan 8.270 nan 0.000 0.415 74 S N -1.597 114.157 115.700 0.089 0.000 2.747 74 S HA -0.003 4.468 4.470 0.000 0.000 0.480 74 S C -1.471 173.155 174.600 0.044 0.000 0.727 74 S CA -0.512 57.730 58.200 0.069 0.000 1.504 74 S CB -0.760 62.490 63.200 0.084 0.000 1.105 74 S HN 0.349 nan 8.310 nan 0.000 0.344 75 K N 3.033 123.451 120.400 0.029 0.000 2.268 75 K HA 0.495 4.815 4.320 0.000 0.000 0.276 75 K C 1.243 177.853 176.600 0.017 0.000 1.080 75 K CA -0.713 55.585 56.287 0.019 0.000 0.910 75 K CB 1.338 33.844 32.500 0.011 0.000 1.163 75 K HN 0.448 nan 8.250 nan 0.000 0.465 76 V N 3.021 122.946 119.914 0.019 0.000 2.380 76 V HA -0.247 3.873 4.120 0.000 0.000 0.251 76 V C 1.505 177.606 176.094 0.012 0.000 1.063 76 V CA 1.682 63.992 62.300 0.017 0.000 1.055 76 V CB -0.439 31.394 31.823 0.017 0.000 0.657 76 V HN 0.695 nan 8.190 nan 0.000 0.455 77 L N -0.586 120.643 121.223 0.008 0.000 2.685 77 L HA 0.211 4.551 4.340 0.000 0.000 0.233 77 L C 0.154 177.025 176.870 0.001 0.000 1.173 77 L CA 0.155 54.998 54.840 0.005 0.000 0.961 77 L CB -0.032 42.029 42.059 0.004 0.000 1.217 77 L HN 0.209 nan 8.230 nan 0.000 0.478 78 T N 0.431 114.986 114.554 0.001 0.000 2.906 78 T HA 0.370 4.720 4.350 0.000 0.000 0.302 78 T C -2.419 172.277 174.700 -0.006 0.000 1.002 78 T CA -1.124 60.974 62.100 -0.004 0.000 0.988 78 T CB 1.969 70.835 68.868 -0.004 0.000 0.972 78 T HN -0.172 nan 8.240 nan 0.000 0.447 79 P HA 0.218 nan 4.420 nan 0.000 0.268 79 P C 0.547 177.834 177.300 -0.022 0.000 1.205 79 P CA -0.429 62.663 63.100 -0.014 0.000 0.771 79 P CB 0.558 32.245 31.700 -0.022 0.000 0.858 80 C N 2.570 121.858 119.300 -0.019 0.000 2.446 80 C HA 0.045 4.505 4.460 0.000 0.000 0.279 80 C C 0.850 175.809 174.990 -0.051 0.000 1.366 80 C CA 0.727 59.728 59.018 -0.027 0.000 1.763 80 C CB -1.053 26.680 27.740 -0.011 0.000 1.929 80 C HN 0.435 nan 8.230 nan 0.000 0.509 81 R N -0.460 120.000 120.500 -0.068 0.000 2.604 81 R HA 0.243 4.583 4.340 0.000 0.000 0.281 81 R C -0.328 175.906 176.300 -0.110 0.000 1.020 81 R CA -0.289 55.741 56.100 -0.117 0.000 0.899 81 R CB 1.011 31.192 30.300 -0.199 0.000 1.205 81 R HN 0.244 nan 8.270 nan 0.000 0.450 82 K N 0.432 120.766 120.400 -0.110 0.000 2.374 82 K HA 0.042 4.362 4.320 0.000 0.000 0.202 82 K C 0.196 176.735 176.600 -0.101 0.000 1.040 82 K CA 0.252 56.488 56.287 -0.086 0.000 1.085 82 K CB 0.722 33.186 32.500 -0.060 0.000 0.873 82 K HN 0.472 nan 8.250 nan 0.000 0.539 83 D N 0.188 120.495 120.400 -0.155 0.000 2.417 83 D HA -0.024 4.616 4.640 0.000 0.000 0.207 83 D C 0.711 176.875 176.300 -0.226 0.000 1.075 83 D CA 0.071 53.974 54.000 -0.162 0.000 0.851 83 D CB 0.202 40.903 40.800 -0.165 0.000 0.976 83 D HN 0.003 nan 8.370 nan 0.000 0.505 84 V N -2.455 117.259 119.914 -0.333 0.000 3.130 84 V HA 0.573 4.693 4.120 0.000 0.000 0.310 84 V C -0.917 175.049 176.094 -0.214 0.000 1.158 84 V CA -1.512 60.546 62.300 -0.403 0.000 1.029 84 V CB 2.112 33.240 31.823 -1.157 0.000 1.057 84 V HN -0.013 nan 8.190 nan 0.000 0.436 85 L N 2.907 124.118 121.223 -0.019 0.000 2.313 85 L HA 0.575 4.915 4.340 0.000 0.000 0.282 85 L C 0.819 177.802 176.870 0.188 0.000 1.092 85 L CA 0.658 55.556 54.840 0.098 0.000 0.831 85 L CB 1.494 43.667 42.059 0.190 0.000 1.159 85 L HN 0.891 nan 8.230 nan 0.000 0.442 86 V N 3.530 123.518 119.914 0.123 0.000 3.483 86 V HA 0.413 4.533 4.120 0.000 0.000 0.301 86 V C 0.129 176.296 176.094 0.121 0.000 1.389 86 V CA 0.170 62.587 62.300 0.194 0.000 1.101 86 V CB 0.257 32.157 31.823 0.129 0.000 0.971 86 V HN 0.494 nan 8.190 nan 0.000 0.434 87 V N 1.046 121.000 119.914 0.066 0.000 2.891 87 V HA 0.645 4.765 4.120 0.000 0.000 0.304 87 V C 0.074 176.124 176.094 -0.073 0.000 1.171 87 V CA 0.484 62.777 62.300 -0.011 0.000 0.943 87 V CB 2.424 34.241 31.823 -0.010 0.000 1.037 87 V HN 0.671 nan 8.190 nan 0.000 0.427 88 T N 3.628 118.035 114.554 -0.246 0.000 2.816 88 T HA 0.481 4.831 4.350 0.000 0.000 0.282 88 T C -1.919 172.510 174.700 -0.452 0.000 0.993 88 T CA -1.273 60.534 62.100 -0.488 0.000 0.994 88 T CB 1.350 69.438 68.868 -1.300 0.000 1.025 88 T HN 0.516 nan 8.240 nan 0.000 0.529 89 P HA 0.037 nan 4.420 nan 0.000 0.223 89 P C 0.343 177.703 177.300 0.101 0.000 1.144 89 P CA 0.801 63.878 63.100 -0.040 0.000 0.783 89 P CB -0.156 31.612 31.700 0.113 0.000 0.771 90 W N -1.997 119.361 121.300 0.098 0.000 3.194 90 W HA 0.511 5.171 4.660 0.000 0.000 0.408 90 W C -0.274 176.295 176.519 0.083 0.000 1.072 90 W CA -0.551 56.841 57.345 0.079 0.000 1.953 90 W CB -0.973 28.532 29.460 0.075 0.000 1.091 90 W HN -0.320 nan 8.180 nan 0.000 0.699 91 L N 0.447 121.639 121.223 -0.051 0.000 3.865 91 L HA -0.258 4.082 4.340 0.000 0.000 0.408 91 L C 0.584 177.441 176.870 -0.023 0.000 1.209 91 L CA 0.573 55.399 54.840 -0.023 0.000 0.940 91 L CB -2.143 39.952 42.059 0.060 0.000 1.971 91 L HN 0.400 nan 8.230 nan 0.000 0.899 92 A N 0.526 123.252 122.820 -0.157 0.000 2.301 92 A HA 0.789 5.109 4.320 0.000 0.000 0.312 92 A C -1.944 175.602 177.584 -0.063 0.000 1.182 92 A CA -1.287 50.734 52.037 -0.026 0.000 0.826 92 A CB 0.664 19.724 19.000 0.099 0.000 1.134 92 A HN 0.080 nan 8.150 nan 0.000 0.501 93 P HA 0.261 nan 4.420 nan 0.000 0.275 93 P C -0.799 176.483 177.300 -0.030 0.000 1.228 93 P CA 0.190 63.288 63.100 -0.004 0.000 0.786 93 P CB 0.787 32.496 31.700 0.014 0.000 0.927 94 I N 2.492 123.064 120.570 0.003 0.000 2.328 94 I HA 0.149 4.319 4.170 0.000 0.000 0.287 94 I C 0.214 176.308 176.117 -0.038 0.000 1.012 94 I CA -1.156 60.107 61.300 -0.063 0.000 1.195 94 I CB 1.642 39.664 38.000 0.038 0.000 1.350 94 I HN 0.000 nan 8.210 nan 0.000 0.464 95 V N 6.387 126.175 119.914 -0.210 0.000 2.397 95 V HA 0.055 4.175 4.120 0.000 0.000 0.262 95 V C -0.551 175.508 176.094 -0.059 0.000 1.047 95 V CA -0.012 62.225 62.300 -0.105 0.000 1.003 95 V CB -0.794 30.842 31.823 -0.312 0.000 1.037 95 V HN 0.563 nan 8.190 nan 0.000 0.480 96 W N 2.029 123.441 121.300 0.187 0.000 2.781 96 W HA 0.578 5.238 4.660 0.000 0.000 0.345 96 W C 0.192 176.808 176.519 0.163 0.000 1.085 96 W CA -1.014 56.422 57.345 0.152 0.000 1.198 96 W CB 1.115 30.602 29.460 0.046 0.000 1.423 96 W HN 0.430 nan 8.180 nan 0.000 0.532 97 E N 0.703 121.101 120.200 0.330 0.000 2.414 97 E HA 0.365 4.716 4.350 0.000 0.000 0.263 97 E C 1.037 177.608 176.600 -0.048 0.000 1.000 97 E CA 1.937 58.363 56.400 0.043 0.000 0.914 97 E CB 0.455 30.172 29.700 0.029 0.000 0.948 97 E HN 0.672 nan 8.360 nan 0.000 0.444 98 G N 2.815 111.453 108.800 -0.270 0.000 2.254 98 G HA2 -0.335 3.625 3.960 0.000 0.000 0.225 98 G HA3 -0.335 3.625 3.960 0.000 0.000 0.225 98 G C 1.052 175.870 174.900 -0.136 0.000 1.003 98 G CA 0.753 45.742 45.100 -0.185 0.000 0.622 98 G HN 0.832 nan 8.290 nan 0.000 0.507 99 T N -0.983 113.542 114.554 -0.048 0.000 3.043 99 T HA 0.500 4.851 4.350 0.000 0.000 0.263 99 T C 0.829 175.600 174.700 0.119 0.000 1.094 99 T CA 1.164 63.316 62.100 0.086 0.000 1.127 99 T CB -0.228 68.782 68.868 0.236 0.000 0.905 99 T HN 1.361 nan 8.240 nan 0.000 0.490 100 F N -0.025 119.934 119.950 0.015 0.000 2.577 100 F HA 0.701 5.229 4.527 0.000 0.000 0.318 100 F C -0.722 175.052 175.800 -0.044 0.000 1.065 100 F CA -1.979 56.012 58.000 -0.015 0.000 0.929 100 F CB 1.094 40.088 39.000 -0.010 0.000 1.237 100 F HN -0.210 nan 8.300 nan 0.000 0.468 101 N N 2.909 121.672 118.700 0.105 0.000 2.485 101 N HA 0.152 4.892 4.740 0.000 0.000 0.243 101 N C 0.355 175.941 175.510 0.127 0.000 0.987 101 N CA -0.287 52.755 53.050 -0.014 0.000 0.940 101 N CB 1.308 39.697 38.487 -0.163 0.000 1.122 101 N HN 0.922 nan 8.380 nan 0.000 0.509 102 I N 3.445 124.123 120.570 0.180 0.000 2.493 102 I HA -0.163 4.007 4.170 0.000 0.000 0.254 102 I C 1.311 177.484 176.117 0.093 0.000 1.160 102 I CA 1.237 62.657 61.300 0.200 0.000 1.445 102 I CB 0.008 38.083 38.000 0.125 0.000 1.086 102 I HN 0.507 nan 8.210 nan 0.000 0.433 103 D N 0.372 120.793 120.400 0.036 0.000 2.097 103 D HA -0.159 4.481 4.640 0.000 0.000 0.195 103 D C 2.333 178.649 176.300 0.027 0.000 0.989 103 D CA 1.647 55.666 54.000 0.031 0.000 0.827 103 D CB -0.171 40.640 40.800 0.018 0.000 0.966 103 D HN 0.383 nan 8.370 nan 0.000 0.456 104 I N 0.769 121.317 120.570 -0.036 0.000 2.179 104 I HA -0.238 3.933 4.170 0.000 0.000 0.242 104 I C 2.496 178.643 176.117 0.049 0.000 1.088 104 I CA 0.732 62.008 61.300 -0.041 0.000 1.357 104 I CB -0.204 37.699 38.000 -0.161 0.000 1.051 104 I HN -0.045 nan 8.210 nan 0.000 0.409 105 L N 0.366 121.643 121.223 0.090 0.000 2.046 105 L HA -0.218 4.123 4.340 0.000 0.000 0.208 105 L C 2.337 179.373 176.870 0.276 0.000 1.077 105 L CA 1.182 56.132 54.840 0.183 0.000 0.747 105 L CB -0.792 41.342 42.059 0.125 0.000 0.896 105 L HN 0.321 nan 8.230 nan 0.000 0.432 106 N N -0.235 118.589 118.700 0.206 0.000 2.120 106 N HA -0.180 4.560 4.740 0.000 0.000 0.188 106 N C 1.805 177.463 175.510 0.247 0.000 1.024 106 N CA 1.080 54.298 53.050 0.280 0.000 0.852 106 N CB -0.133 38.473 38.487 0.198 0.000 1.003 106 N HN 0.311 nan 8.380 nan 0.000 0.424 107 E N 1.313 121.600 120.200 0.145 0.000 2.051 107 E HA -0.161 4.190 4.350 0.000 0.000 0.192 107 E C 1.954 178.607 176.600 0.089 0.000 0.991 107 E CA 0.915 57.372 56.400 0.095 0.000 0.799 107 E CB -0.216 29.523 29.700 0.066 0.000 0.748 107 E HN 0.522 nan 8.360 nan 0.000 0.449 108 Q N -0.618 119.227 119.800 0.075 0.000 2.061 108 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 108 Q C 2.144 178.082 176.000 -0.105 0.000 0.984 108 Q CA 1.468 57.243 55.803 -0.046 0.000 0.846 108 Q CB -0.241 28.419 28.738 -0.130 0.000 0.902 108 Q HN 0.246 nan 8.270 nan 0.000 0.421 109 F N 0.014 120.001 119.950 0.063 0.000 2.293 109 F HA -0.051 4.476 4.527 0.000 0.000 0.297 109 F C 2.398 178.286 175.800 0.146 0.000 1.089 109 F CA 0.583 58.635 58.000 0.086 0.000 1.377 109 F CB 0.076 39.076 39.000 0.001 0.000 1.051 109 F HN -0.080 nan 8.300 nan 0.000 0.511 110 R N 0.463 121.144 120.500 0.301 0.000 2.092 110 R HA -0.030 4.310 4.340 0.000 0.000 0.231 110 R C 2.200 178.552 176.300 0.087 0.000 1.119 110 R CA 0.883 57.073 56.100 0.150 0.000 0.970 110 R CB -1.130 29.184 30.300 0.024 0.000 0.864 110 R HN 0.335 nan 8.270 nan 0.000 0.440 111 L N 0.864 122.125 121.223 0.063 0.000 2.349 111 L HA -0.171 4.169 4.340 0.000 0.000 0.220 111 L C 1.761 178.647 176.870 0.027 0.000 1.130 111 L CA 1.234 56.091 54.840 0.029 0.000 0.791 111 L CB -0.204 41.861 42.059 0.010 0.000 0.918 111 L HN 0.212 nan 8.230 nan 0.000 0.444 112 Q N -0.888 118.938 119.800 0.043 0.000 2.282 112 Q HA 0.020 4.360 4.340 0.000 0.000 0.206 112 Q C 0.116 176.167 176.000 0.085 0.000 0.878 112 Q CA -0.155 55.674 55.803 0.045 0.000 0.944 112 Q CB 0.286 29.036 28.738 0.021 0.000 1.100 112 Q HN 0.343 nan 8.270 nan 0.000 0.509 113 N N 1.552 120.313 118.700 0.101 0.000 2.714 113 N HA -0.137 4.603 4.740 0.000 0.000 0.253 113 N C -1.302 174.293 175.510 0.142 0.000 1.024 113 N CA 0.785 53.896 53.050 0.103 0.000 0.726 113 N CB -1.013 37.513 38.487 0.063 0.000 0.908 113 N HN 0.071 nan 8.380 nan 0.000 0.542 114 T N 1.145 115.831 114.554 0.221 0.000 2.940 114 T HA 0.222 4.572 4.350 0.000 0.000 0.309 114 T C 0.379 175.204 174.700 0.209 0.000 1.056 114 T CA 0.373 62.634 62.100 0.268 0.000 1.137 114 T CB 0.755 69.874 68.868 0.417 0.000 0.976 114 T HN 0.264 nan 8.240 nan 0.000 0.547 115 T N 3.723 118.394 114.554 0.195 0.000 2.809 115 T HA 0.536 4.886 4.350 0.000 0.000 0.284 115 T C -0.284 174.523 174.700 0.178 0.000 0.992 115 T CA -0.538 61.654 62.100 0.153 0.000 0.957 115 T CB 0.487 69.439 68.868 0.140 0.000 0.942 115 T HN 0.296 nan 8.240 nan 0.000 0.439 116 I N 2.577 123.220 120.570 0.120 0.000 2.354 116 I HA 0.555 4.725 4.170 0.000 0.000 0.292 116 I C 0.889 177.104 176.117 0.162 0.000 0.989 116 I CA -0.314 61.067 61.300 0.135 0.000 1.188 116 I CB 1.504 39.498 38.000 -0.009 0.000 1.342 116 I HN 0.699 nan 8.210 nan 0.000 0.457 117 G N 5.747 114.656 108.800 0.183 0.000 2.348 117 G HA2 0.603 4.564 3.960 0.000 0.000 0.312 117 G HA3 0.603 4.564 3.960 0.000 0.000 0.312 117 G C -1.348 173.652 174.900 0.166 0.000 1.126 117 G CA -0.387 44.845 45.100 0.220 0.000 0.865 117 G HN 0.457 nan 8.290 nan 0.000 0.474 118 L N 2.755 124.080 121.223 0.169 0.000 2.319 118 L HA 0.625 4.966 4.340 0.000 0.000 0.281 118 L C 0.525 177.520 176.870 0.208 0.000 1.005 118 L CA -0.505 54.381 54.840 0.076 0.000 0.828 118 L CB 1.745 43.726 42.059 -0.130 0.000 1.227 118 L HN 0.614 nan 8.230 nan 0.000 0.415 119 T N 2.753 117.384 114.554 0.128 0.000 2.859 119 T HA 0.822 5.172 4.350 0.000 0.000 0.281 119 T C -0.366 174.430 174.700 0.160 0.000 1.005 119 T CA -0.403 61.833 62.100 0.226 0.000 1.025 119 T CB 1.484 70.462 68.868 0.182 0.000 0.977 119 T HN 0.805 nan 8.240 nan 0.000 0.458 120 V N -0.139 119.884 119.914 0.182 0.000 2.932 120 V HA 0.799 4.919 4.120 0.000 0.000 0.307 120 V C -1.606 174.545 176.094 0.096 0.000 1.147 120 V CA -1.385 60.957 62.300 0.070 0.000 0.951 120 V CB 1.492 33.166 31.823 -0.249 0.000 1.031 120 V HN 0.817 nan 8.190 nan 0.000 0.426 121 F N 2.351 122.275 119.950 -0.044 0.000 2.444 121 F HA 0.880 5.407 4.527 0.000 0.000 0.342 121 F C 0.589 176.358 175.800 -0.051 0.000 1.121 121 F CA -0.434 57.567 58.000 0.001 0.000 0.997 121 F CB 2.174 41.128 39.000 -0.076 0.000 1.130 121 F HN 0.925 nan 8.300 nan 0.000 0.454 122 A N 6.034 128.933 122.820 0.132 0.000 2.646 122 A HA 0.749 5.069 4.320 0.000 0.000 0.312 122 A C -0.794 176.895 177.584 0.175 0.000 1.245 122 A CA -0.345 51.779 52.037 0.146 0.000 0.755 122 A CB -0.091 18.976 19.000 0.111 0.000 1.132 122 A HN 0.699 nan 8.150 nan 0.000 0.458 123 I N 1.835 122.530 120.570 0.210 0.000 2.693 123 I HA 0.412 4.583 4.170 0.000 0.000 0.303 123 I C 0.555 176.830 176.117 0.263 0.000 1.025 123 I CA -0.809 60.611 61.300 0.199 0.000 1.086 123 I CB 2.002 40.100 38.000 0.164 0.000 1.268 123 I HN 0.887 nan 8.210 nan 0.000 0.440 124 K N 2.757 123.264 120.400 0.178 0.000 1.791 124 K HA -0.240 4.080 4.320 0.000 0.000 0.140 124 K C 0.826 177.506 176.600 0.134 0.000 1.312 124 K CA 1.545 57.921 56.287 0.148 0.000 0.382 124 K CB -0.824 31.774 32.500 0.164 0.000 0.635 124 K HN 0.594 nan 8.250 nan 0.000 0.838 125 K N 0.954 121.406 120.400 0.087 0.000 2.442 125 K HA -0.091 4.229 4.320 0.000 0.000 0.198 125 K C 1.873 178.461 176.600 -0.021 0.000 1.042 125 K CA 1.696 57.968 56.287 -0.024 0.000 0.958 125 K CB -0.262 32.168 32.500 -0.117 0.000 0.766 125 K HN 0.443 nan 8.250 nan 0.000 0.474 126 Y N 1.553 121.968 120.300 0.192 0.000 2.571 126 Y HA -0.111 4.439 4.550 0.000 0.000 0.294 126 Y C 2.235 178.305 175.900 0.283 0.000 1.141 126 Y CA 0.418 58.736 58.100 0.363 0.000 1.308 126 Y CB -0.380 38.224 38.460 0.239 0.000 1.002 126 Y HN -0.071 nan 8.280 nan 0.000 0.551 127 V N -2.686 117.371 119.914 0.237 0.000 2.867 127 V HA -0.172 3.948 4.120 0.000 0.000 0.260 127 V C 2.151 178.286 176.094 0.068 0.000 1.099 127 V CA 1.430 63.814 62.300 0.140 0.000 1.122 127 V CB -1.206 30.664 31.823 0.079 0.000 0.708 127 V HN 0.286 nan 8.190 nan 0.000 0.490 128 A N -0.174 122.621 122.820 -0.042 0.000 2.121 128 A HA 0.097 4.418 4.320 0.000 0.000 0.218 128 A C 1.808 179.254 177.584 -0.229 0.000 1.154 128 A CA 1.442 53.358 52.037 -0.202 0.000 0.679 128 A CB -0.809 17.963 19.000 -0.380 0.000 0.795 128 A HN 0.608 nan 8.150 nan 0.000 0.458 129 F N -0.576 119.406 119.950 0.053 0.000 2.664 129 F HA 0.138 4.665 4.527 0.000 0.000 0.296 129 F C 1.794 177.666 175.800 0.121 0.000 1.125 129 F CA 0.203 58.253 58.000 0.083 0.000 1.444 129 F CB -0.254 38.807 39.000 0.102 0.000 1.114 129 F HN 0.088 nan 8.300 nan 0.000 0.576 130 L N 0.381 121.750 121.223 0.242 0.000 2.012 130 L HA -0.285 4.055 4.340 0.000 0.000 0.210 130 L C 2.616 179.606 176.870 0.201 0.000 1.073 130 L CA 1.638 56.597 54.840 0.199 0.000 0.748 130 L CB -0.619 41.502 42.059 0.103 0.000 0.891 130 L HN 0.108 nan 8.230 nan 0.000 0.431 131 K N 0.300 120.774 120.400 0.123 0.000 1.991 131 K HA -0.264 4.056 4.320 0.000 0.000 0.212 131 K C 2.175 178.845 176.600 0.117 0.000 1.049 131 K CA 1.861 58.199 56.287 0.085 0.000 0.932 131 K CB -0.266 32.260 32.500 0.043 0.000 0.717 131 K HN 0.076 nan 8.250 nan 0.000 0.441 132 L N 0.842 122.153 121.223 0.148 0.000 2.083 132 L HA -0.103 4.237 4.340 0.000 0.000 0.209 132 L C 2.055 179.054 176.870 0.216 0.000 1.083 132 L CA 1.541 56.477 54.840 0.160 0.000 0.752 132 L CB -0.725 41.431 42.059 0.163 0.000 0.899 132 L HN 0.304 nan 8.230 nan 0.000 0.433 133 F N -0.232 119.809 119.950 0.153 0.000 2.046 133 F HA -0.254 4.273 4.527 0.000 0.000 0.297 133 F C 2.077 177.989 175.800 0.187 0.000 1.123 133 F CA 2.134 60.257 58.000 0.204 0.000 1.199 133 F CB -0.363 38.745 39.000 0.180 0.000 0.972 133 F HN 0.044 nan 8.300 nan 0.000 0.474 134 L N 0.002 121.324 121.223 0.166 0.000 2.093 134 L HA -0.177 4.163 4.340 0.000 0.000 0.208 134 L C 2.394 179.197 176.870 -0.112 0.000 1.085 134 L CA 1.558 56.336 54.840 -0.103 0.000 0.755 134 L CB -0.836 41.143 42.059 -0.133 0.000 0.904 134 L HN 0.214 nan 8.230 nan 0.000 0.435 135 E N -0.143 120.046 120.200 -0.017 0.000 2.077 135 E HA -0.209 4.141 4.350 0.000 0.000 0.193 135 E C 2.167 178.773 176.600 0.010 0.000 0.989 135 E CA 1.945 58.342 56.400 -0.004 0.000 0.800 135 E CB -0.178 29.538 29.700 0.027 0.000 0.746 135 E HN 0.609 nan 8.360 nan 0.000 0.452 136 T N -0.829 113.764 114.554 0.065 0.000 2.904 136 T HA 0.052 4.402 4.350 0.000 0.000 0.267 136 T C 2.095 176.846 174.700 0.085 0.000 1.059 136 T CA 0.821 63.020 62.100 0.165 0.000 1.137 136 T CB -0.094 68.954 68.868 0.300 0.000 0.879 136 T HN 0.145 nan 8.240 nan 0.000 0.467 137 A N 1.875 124.622 122.820 -0.122 0.000 1.933 137 A HA -0.064 4.256 4.320 0.000 0.000 0.218 137 A C 2.425 179.899 177.584 -0.183 0.000 1.175 137 A CA 1.228 52.958 52.037 -0.512 0.000 0.628 137 A CB -0.523 18.174 19.000 -0.505 0.000 0.814 137 A HN 0.401 nan 8.150 nan 0.000 0.444 138 E N 0.143 120.308 120.200 -0.059 0.000 2.204 138 E HA -0.139 4.211 4.350 0.000 0.000 0.195 138 E C 1.678 178.226 176.600 -0.085 0.000 0.990 138 E CA 1.136 57.529 56.400 -0.011 0.000 0.821 138 E CB -0.144 29.552 29.700 -0.006 0.000 0.750 138 E HN 0.676 nan 8.360 nan 0.000 0.477 139 K N -1.073 119.233 120.400 -0.157 0.000 2.356 139 K HA 0.039 4.359 4.320 0.000 0.000 0.195 139 K C 1.112 177.408 176.600 -0.506 0.000 1.037 139 K CA 0.517 56.608 56.287 -0.327 0.000 1.014 139 K CB 0.269 32.518 32.500 -0.418 0.000 0.815 139 K HN 0.192 nan 8.250 nan 0.000 0.507 140 H N -2.364 116.661 119.070 -0.075 0.000 3.583 140 H HA 0.138 4.694 4.556 0.000 0.000 0.251 140 H C -0.724 174.471 175.328 -0.221 0.000 1.060 140 H CA -0.527 55.472 56.048 -0.082 0.000 1.159 140 H CB 0.623 30.414 29.762 0.048 0.000 1.496 140 H HN -0.068 nan 8.280 nan 0.000 0.540 141 F N 3.038 122.711 119.950 -0.461 0.000 2.404 141 F HA 0.204 4.732 4.527 0.000 0.000 0.358 141 F C 0.291 175.890 175.800 -0.334 0.000 1.120 141 F CA -0.883 56.789 58.000 -0.548 0.000 1.144 141 F CB 0.460 38.917 39.000 -0.905 0.000 1.133 141 F HN 0.068 nan 8.300 nan 0.000 0.495 142 M N 4.775 123.857 119.600 -0.864 0.000 2.436 142 M HA -0.194 4.286 4.480 0.000 0.000 0.197 142 M C -0.391 175.785 176.300 -0.207 0.000 0.442 142 M CA 0.349 55.256 55.300 -0.656 0.000 0.473 142 M CB -2.910 29.127 32.600 -0.938 0.000 1.685 142 M HN 0.179 nan 8.290 nan 0.000 0.835 143 V N 0.590 120.425 119.914 -0.132 0.000 2.509 143 V HA 0.322 4.443 4.120 0.000 0.000 0.297 143 V C 1.694 177.791 176.094 0.004 0.000 1.014 143 V CA 1.632 63.905 62.300 -0.046 0.000 1.127 143 V CB 0.520 32.323 31.823 -0.033 0.000 0.925 143 V HN 0.938 nan 8.190 nan 0.000 0.480 144 G N 3.907 112.675 108.800 -0.053 0.000 2.259 144 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 144 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 144 G C -0.058 174.660 174.900 -0.305 0.000 1.001 144 G CA 0.064 45.064 45.100 -0.167 0.000 0.627 144 G HN 0.783 nan 8.290 nan 0.000 0.501 145 H N 0.220 119.232 119.070 -0.096 0.000 2.615 145 H HA 0.759 5.315 4.556 0.000 0.000 0.346 145 H C 0.629 175.907 175.328 -0.085 0.000 1.200 145 H CA -0.701 55.296 56.048 -0.085 0.000 1.264 145 H CB 0.620 30.306 29.762 -0.127 0.000 1.699 145 H HN 0.220 nan 8.280 nan 0.000 0.567 146 R N 0.852 121.398 120.500 0.078 0.000 2.401 146 R HA 0.367 4.707 4.340 0.000 0.000 0.299 146 R C -0.954 175.348 176.300 0.004 0.000 1.064 146 R CA -0.250 55.866 56.100 0.026 0.000 1.000 146 R CB 0.460 30.788 30.300 0.047 0.000 0.973 146 R HN 0.189 nan 8.270 nan 0.000 0.438 147 V N 2.820 122.702 119.914 -0.053 0.000 2.709 147 V HA 0.225 4.346 4.120 0.000 0.000 0.308 147 V C -0.809 175.202 176.094 -0.139 0.000 1.062 147 V CA -0.784 61.449 62.300 -0.111 0.000 0.901 147 V CB 1.898 33.579 31.823 -0.237 0.000 1.003 147 V HN 0.791 nan 8.190 nan 0.000 0.425 148 H N 3.491 122.431 119.070 -0.217 0.000 2.800 148 H HA 0.534 5.090 4.556 0.000 0.000 0.322 148 H C -1.447 173.649 175.328 -0.387 0.000 0.979 148 H CA -0.570 55.306 56.048 -0.286 0.000 1.277 148 H CB 0.901 30.538 29.762 -0.208 0.000 1.484 148 H HN 0.629 nan 8.280 nan 0.000 0.512 149 Y N 3.880 124.185 120.300 0.008 0.000 2.304 149 Y HA 0.144 4.694 4.550 0.000 0.000 0.328 149 Y C -0.646 175.129 175.900 -0.208 0.000 1.123 149 Y CA -0.268 57.820 58.100 -0.019 0.000 1.218 149 Y CB 0.668 39.146 38.460 0.029 0.000 1.207 149 Y HN 0.565 nan 8.280 nan 0.000 0.495 150 Y N 1.631 122.066 120.300 0.225 0.000 2.363 150 Y HA 0.468 5.018 4.550 0.000 0.000 0.325 150 Y C -0.763 175.104 175.900 -0.055 0.000 0.984 150 Y CA -1.063 57.051 58.100 0.025 0.000 1.248 150 Y CB 1.224 39.739 38.460 0.092 0.000 1.116 150 Y HN 0.238 nan 8.280 nan 0.000 0.470 151 V N 5.248 125.122 119.914 -0.067 0.000 2.333 151 V HA 0.295 4.416 4.120 0.000 0.000 0.274 151 V C -0.584 175.336 176.094 -0.291 0.000 1.028 151 V CA -0.790 61.453 62.300 -0.096 0.000 0.851 151 V CB 0.101 31.894 31.823 -0.051 0.000 1.000 151 V HN 0.457 nan 8.190 nan 0.000 0.456 152 F N 3.358 123.113 119.950 -0.324 0.000 2.405 152 F HA 0.645 5.172 4.527 0.000 0.000 0.355 152 F C 0.608 176.273 175.800 -0.226 0.000 1.121 152 F CA -0.025 57.735 58.000 -0.400 0.000 1.112 152 F CB 1.745 40.161 39.000 -0.975 0.000 1.126 152 F HN 0.452 nan 8.300 nan 0.000 0.481 153 T N 1.050 115.617 114.554 0.021 0.000 2.868 153 T HA 0.237 4.587 4.350 0.000 0.000 0.306 153 T C -0.054 174.682 174.700 0.059 0.000 1.224 153 T CA -0.732 61.401 62.100 0.055 0.000 1.012 153 T CB 1.276 70.163 68.868 0.031 0.000 1.221 153 T HN 0.624 nan 8.240 nan 0.000 0.499 154 D N 1.373 121.818 120.400 0.074 0.000 2.349 154 D HA 0.083 4.723 4.640 0.000 0.000 0.214 154 D C 0.280 176.607 176.300 0.045 0.000 1.063 154 D CA 0.189 54.227 54.000 0.063 0.000 0.847 154 D CB 0.316 41.161 40.800 0.075 0.000 0.933 154 D HN 0.573 nan 8.370 nan 0.000 0.513 155 Q N 0.346 120.170 119.800 0.040 0.000 3.122 155 Q HA 0.255 4.595 4.340 0.000 0.000 0.282 155 Q C -2.178 173.830 176.000 0.014 0.000 0.947 155 Q CA -1.579 54.241 55.803 0.028 0.000 0.812 155 Q CB 2.035 30.793 28.738 0.034 0.000 1.333 155 Q HN -0.031 nan 8.270 nan 0.000 0.430 156 P HA -0.242 nan 4.420 nan 0.000 0.216 156 P C 1.013 178.308 177.300 -0.008 0.000 1.153 156 P CA 1.439 64.533 63.100 -0.009 0.000 0.858 156 P CB 0.321 32.013 31.700 -0.014 0.000 0.789 157 A N -0.625 122.193 122.820 -0.003 0.000 2.168 157 A HA 0.111 4.431 4.320 0.000 0.000 0.215 157 A C 2.078 179.660 177.584 -0.003 0.000 1.152 157 A CA 1.392 53.427 52.037 -0.004 0.000 0.716 157 A CB -1.174 17.824 19.000 -0.003 0.000 0.794 157 A HN 0.206 nan 8.150 nan 0.000 0.465 158 A N -0.585 122.236 122.820 0.002 0.000 2.251 158 A HA 0.420 4.740 4.320 0.000 0.000 0.209 158 A C 0.677 178.264 177.584 0.004 0.000 1.187 158 A CA 0.044 52.083 52.037 0.003 0.000 0.823 158 A CB -0.257 18.749 19.000 0.010 0.000 0.846 158 A HN 0.202 nan 8.150 nan 0.000 0.486 159 V N 2.504 122.418 119.914 0.000 0.000 2.479 159 V HA 0.147 4.268 4.120 0.000 0.000 0.281 159 V C -2.134 173.955 176.094 -0.007 0.000 1.031 159 V CA -1.175 61.123 62.300 -0.002 0.000 1.038 159 V CB 0.362 32.178 31.823 -0.013 0.000 0.981 159 V HN 0.301 nan 8.190 nan 0.000 0.478 160 P HA 0.180 nan 4.420 nan 0.000 0.268 160 P C -0.287 177.002 177.300 -0.017 0.000 1.205 160 P CA -0.526 62.569 63.100 -0.007 0.000 0.771 160 P CB 0.351 32.052 31.700 0.001 0.000 0.858 161 R N 3.409 123.898 120.500 -0.017 0.000 2.308 161 R HA 0.249 4.590 4.340 0.000 0.000 0.325 161 R C -1.264 175.021 176.300 -0.025 0.000 1.161 161 R CA -0.480 55.606 56.100 -0.022 0.000 1.022 161 R CB -1.081 29.209 30.300 -0.018 0.000 1.091 161 R HN 0.210 nan 8.270 nan 0.000 0.497 162 V N 4.094 123.985 119.914 -0.038 0.000 2.481 162 V HA 0.293 4.414 4.120 0.000 0.000 0.286 162 V C 0.364 176.435 176.094 -0.038 0.000 1.042 162 V CA -0.597 61.678 62.300 -0.042 0.000 0.928 162 V CB 1.825 33.605 31.823 -0.072 0.000 0.986 162 V HN 0.673 nan 8.190 nan 0.000 0.462 163 T N 7.020 121.559 114.554 -0.025 0.000 2.834 163 T HA 0.454 4.804 4.350 0.000 0.000 0.298 163 T C -0.135 174.559 174.700 -0.011 0.000 0.966 163 T CA 0.037 62.127 62.100 -0.017 0.000 1.141 163 T CB -0.039 68.822 68.868 -0.013 0.000 0.905 163 T HN 0.349 nan 8.240 nan 0.000 0.535 164 L N 2.254 123.477 121.223 0.001 0.000 2.334 164 L HA 0.674 5.014 4.340 0.000 0.000 0.272 164 L C 1.183 178.064 176.870 0.018 0.000 1.020 164 L CA -1.298 53.559 54.840 0.028 0.000 0.812 164 L CB 1.203 43.300 42.059 0.063 0.000 1.264 164 L HN 0.689 nan 8.230 nan 0.000 0.439 165 G N -0.060 108.754 108.800 0.023 0.000 2.634 165 G HA2 0.230 4.190 3.960 0.000 0.000 0.255 165 G HA3 0.230 4.190 3.960 0.000 0.000 0.255 165 G C -0.086 174.812 174.900 -0.003 0.000 1.205 165 G CA -0.232 44.870 45.100 0.003 0.000 0.884 165 G HN 0.525 nan 8.290 nan 0.000 0.549 166 T N -1.065 113.481 114.554 -0.014 0.000 2.940 166 T HA 0.388 4.739 4.350 0.000 0.000 0.309 166 T C 1.617 176.303 174.700 -0.025 0.000 1.056 166 T CA 1.767 63.855 62.100 -0.019 0.000 1.137 166 T CB -0.001 68.854 68.868 -0.021 0.000 0.976 166 T HN 2.037 nan 8.240 nan 0.000 0.547 167 G N 3.794 112.576 108.800 -0.029 0.000 2.148 167 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 167 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 167 G C 0.071 174.944 174.900 -0.044 0.000 0.981 167 G CA 0.363 45.442 45.100 -0.034 0.000 0.670 167 G HN 0.858 nan 8.290 nan 0.000 0.528 168 R N 0.111 120.587 120.500 -0.041 0.000 2.599 168 R HA 0.659 4.999 4.340 0.000 0.000 0.295 168 R C 0.092 176.361 176.300 -0.051 0.000 0.963 168 R CA -0.662 55.411 56.100 -0.045 0.000 0.883 168 R CB 1.521 31.831 30.300 0.017 0.000 1.171 168 R HN 0.566 nan 8.270 nan 0.000 0.450 169 Q N 2.530 122.259 119.800 -0.118 0.000 2.501 169 Q HA 0.648 4.989 4.340 0.000 0.000 0.288 169 Q C -1.546 174.409 176.000 -0.076 0.000 1.051 169 Q CA -1.099 54.600 55.803 -0.173 0.000 0.788 169 Q CB 2.517 31.013 28.738 -0.405 0.000 1.469 169 Q HN 0.516 nan 8.270 nan 0.000 0.416 170 L N 0.662 121.860 121.223 -0.041 0.000 2.431 170 L HA 0.659 5.000 4.340 0.000 0.000 0.266 170 L C -1.538 175.335 176.870 0.005 0.000 0.978 170 L CA -0.329 54.550 54.840 0.065 0.000 0.822 170 L CB 2.599 44.699 42.059 0.068 0.000 1.310 170 L HN 0.824 nan 8.230 nan 0.000 0.409 171 S N 2.896 118.608 115.700 0.019 0.000 2.482 171 S HA 0.610 5.080 4.470 0.000 0.000 0.303 171 S C -0.824 173.738 174.600 -0.063 0.000 1.091 171 S CA -0.527 57.678 58.200 0.009 0.000 1.057 171 S CB 2.018 65.270 63.200 0.087 0.000 1.031 171 S HN 0.372 nan 8.310 nan 0.000 0.485 172 V N 4.664 124.532 119.914 -0.077 0.000 2.350 172 V HA 0.397 4.517 4.120 0.000 0.000 0.276 172 V C -0.815 175.178 176.094 -0.169 0.000 1.028 172 V CA -0.652 61.576 62.300 -0.120 0.000 0.860 172 V CB 0.863 32.643 31.823 -0.073 0.000 0.990 172 V HN 0.621 nan 8.190 nan 0.000 0.453 173 L N 4.536 125.574 121.223 -0.309 0.000 2.298 173 L HA 0.515 4.855 4.340 0.000 0.000 0.284 173 L C 0.217 176.979 176.870 -0.181 0.000 1.013 173 L CA -0.159 54.488 54.840 -0.322 0.000 0.824 173 L CB 1.279 42.931 42.059 -0.678 0.000 1.221 173 L HN 0.749 nan 8.230 nan 0.000 0.418 174 E N 2.788 122.942 120.200 -0.076 0.000 2.354 174 E HA 0.469 4.820 4.350 0.000 0.000 0.269 174 E C -0.598 176.024 176.600 0.037 0.000 1.036 174 E CA -0.402 55.990 56.400 -0.013 0.000 0.876 174 E CB 1.489 31.184 29.700 -0.008 0.000 1.009 174 E HN 0.456 nan 8.360 nan 0.000 0.416 197 E N 2.489 122.551 120.200 -0.230 0.000 2.058 197 E HA -0.177 4.174 4.350 0.000 0.000 0.194 197 E C 2.278 178.809 176.600 -0.116 0.000 0.997 197 E CA 1.889 58.185 56.400 -0.173 0.000 0.801 197 E CB -0.043 29.608 29.700 -0.081 0.000 0.746 197 E HN 0.602 nan 8.360 nan 0.000 0.450 198 R N 0.683 121.127 120.500 -0.092 0.000 2.189 198 R HA -0.056 4.284 4.340 0.000 0.000 0.223 198 R C 2.178 178.449 176.300 -0.047 0.000 1.092 198 R CA 1.214 57.286 56.100 -0.046 0.000 0.989 198 R CB -0.768 29.510 30.300 -0.037 0.000 0.876 198 R HN 0.179 nan 8.270 nan 0.000 0.457 199 R N 0.544 120.968 120.500 -0.127 0.000 2.081 199 R HA -0.061 4.279 4.340 0.000 0.000 0.235 199 R C 2.030 178.319 176.300 -0.019 0.000 1.131 199 R CA 1.447 57.479 56.100 -0.113 0.000 0.960 199 R CB -0.346 29.817 30.300 -0.228 0.000 0.856 199 R HN 0.264 nan 8.270 nan 0.000 0.436 200 F N 0.895 120.777 119.950 -0.114 0.000 2.095 200 F HA -0.258 4.269 4.527 0.000 0.000 0.298 200 F C 2.324 178.086 175.800 -0.064 0.000 1.104 200 F CA 0.754 58.667 58.000 -0.145 0.000 1.232 200 F CB -0.210 38.680 39.000 -0.183 0.000 0.987 200 F HN 0.043 nan 8.300 nan 0.000 0.475 201 L N -0.753 120.562 121.223 0.152 0.000 2.127 201 L HA -0.269 4.071 4.340 0.000 0.000 0.211 201 L C 2.523 179.429 176.870 0.061 0.000 1.089 201 L CA 1.419 56.302 54.840 0.071 0.000 0.757 201 L CB -0.587 41.496 42.059 0.039 0.000 0.899 201 L HN 0.129 nan 8.230 nan 0.000 0.434 202 S N -0.873 114.869 115.700 0.071 0.000 2.458 202 S HA -0.061 4.410 4.470 0.000 0.000 0.223 202 S C 1.655 176.314 174.600 0.099 0.000 1.019 202 S CA 0.663 58.903 58.200 0.067 0.000 0.937 202 S CB 0.111 63.341 63.200 0.051 0.000 0.788 202 S HN 0.497 nan 8.310 nan 0.000 0.511 203 E N 0.359 120.647 120.200 0.148 0.000 2.372 203 E HA 0.181 4.531 4.350 0.000 0.000 0.201 203 E C 0.295 177.021 176.600 0.210 0.000 0.938 203 E CA 0.279 56.802 56.400 0.206 0.000 0.944 203 E CB 1.150 31.033 29.700 0.305 0.000 0.937 203 E HN 0.503 nan 8.360 nan 0.000 0.495 204 V N -1.820 118.196 119.914 0.170 0.000 3.130 204 V HA 0.340 4.460 4.120 0.000 0.000 0.310 204 V C -0.283 175.840 176.094 0.048 0.000 1.158 204 V CA -0.862 61.520 62.300 0.137 0.000 1.029 204 V CB 2.299 34.219 31.823 0.162 0.000 1.057 204 V HN -0.196 nan 8.190 nan 0.000 0.436 205 D N -0.161 120.257 120.400 0.031 0.000 2.277 205 D HA 0.175 4.815 4.640 0.000 0.000 0.209 205 D C -0.376 175.683 176.300 -0.401 0.000 0.970 205 D CA 1.620 55.526 54.000 -0.157 0.000 0.874 205 D CB 0.428 41.168 40.800 -0.099 0.000 0.982 205 D HN 0.648 nan 8.370 nan 0.000 0.504 206 Y N -0.361 119.963 120.300 0.039 0.000 2.576 206 Y HA 0.525 5.076 4.550 0.000 0.000 0.346 206 Y C -0.237 175.647 175.900 -0.026 0.000 1.018 206 Y CA -0.879 57.236 58.100 0.024 0.000 1.050 206 Y CB 2.174 40.670 38.460 0.059 0.000 1.280 206 Y HN -0.336 nan 8.280 nan 0.000 0.474 207 L N 2.398 123.681 121.223 0.099 0.000 2.385 207 L HA 0.683 5.024 4.340 0.000 0.000 0.273 207 L C -1.423 175.435 176.870 -0.019 0.000 0.990 207 L CA -1.027 53.770 54.840 -0.072 0.000 0.821 207 L CB 1.983 43.867 42.059 -0.291 0.000 1.279 207 L HN 0.346 nan 8.230 nan 0.000 0.412 208 V N 1.998 121.917 119.914 0.009 0.000 2.378 208 V HA 0.341 4.461 4.120 0.000 0.000 0.288 208 V C -0.464 175.521 176.094 -0.182 0.000 1.016 208 V CA -0.594 61.734 62.300 0.047 0.000 0.840 208 V CB 1.566 33.549 31.823 0.267 0.000 0.994 208 V HN 0.810 nan 8.190 nan 0.000 0.431 209 C N 5.807 124.850 119.300 -0.429 0.000 2.281 209 C HA 0.841 5.301 4.460 0.000 0.000 0.323 209 C C 0.271 174.995 174.990 -0.445 0.000 1.270 209 C CA -0.827 57.860 59.018 -0.552 0.000 1.559 209 C CB 0.117 27.207 27.740 -1.084 0.000 2.239 209 C HN 0.797 nan 8.230 nan 0.000 0.488 210 V N -0.255 119.520 119.914 -0.231 0.000 3.160 210 V HA 0.707 4.828 4.120 0.000 0.000 0.310 210 V C -1.073 175.007 176.094 -0.024 0.000 1.181 210 V CA -0.541 61.691 62.300 -0.113 0.000 1.047 210 V CB 1.824 33.531 31.823 -0.194 0.000 1.068 210 V HN 0.595 nan 8.190 nan 0.000 0.441 211 D N 0.480 120.901 120.400 0.034 0.000 2.283 211 D HA 0.387 5.028 4.640 0.000 0.000 0.248 211 D C 0.644 176.858 176.300 -0.145 0.000 1.072 211 D CA -0.033 53.923 54.000 -0.074 0.000 0.929 211 D CB 2.143 42.887 40.800 -0.093 0.000 1.182 211 D HN 0.478 nan 8.370 nan 0.000 0.433 212 V N 1.311 121.058 119.914 -0.280 0.000 2.951 212 V HA -0.110 4.010 4.120 0.000 0.000 0.255 212 V C 0.337 176.306 176.094 -0.209 0.000 1.088 212 V CA 0.847 62.897 62.300 -0.417 0.000 1.109 212 V CB -0.244 31.394 31.823 -0.309 0.000 0.724 212 V HN 0.500 nan 8.190 nan 0.000 0.471 213 D N 0.968 121.141 120.400 -0.378 0.000 2.934 213 D HA 0.157 4.797 4.640 0.000 0.000 0.237 213 D C 0.120 176.214 176.300 -0.343 0.000 1.158 213 D CA 0.171 53.745 54.000 -0.710 0.000 0.971 213 D CB -0.079 40.005 40.800 -1.193 0.000 1.123 213 D HN 0.308 nan 8.370 nan 0.000 0.467 214 M N 0.323 119.833 119.600 -0.151 0.000 2.779 214 M HA 0.437 4.917 4.480 0.000 0.000 0.277 214 M C -0.614 175.624 176.300 -0.103 0.000 1.284 214 M CA -0.613 54.485 55.300 -0.336 0.000 0.801 214 M CB 2.436 34.460 32.600 -0.960 0.000 1.712 214 M HN 0.192 nan 8.290 nan 0.000 0.453 215 E N 0.338 120.362 120.200 -0.293 0.000 2.366 215 E HA 0.633 4.984 4.350 0.000 0.000 0.278 215 E C -1.932 174.610 176.600 -0.096 0.000 0.923 215 E CA -0.657 55.715 56.400 -0.047 0.000 0.761 215 E CB 1.825 31.552 29.700 0.045 0.000 1.231 215 E HN 0.335 nan 8.360 nan 0.000 0.443 216 F N 1.437 121.477 119.950 0.150 0.000 2.410 216 F HA 0.418 4.945 4.527 0.001 0.000 0.348 216 F C 1.471 177.263 175.800 -0.014 0.000 1.106 216 F CA -0.400 57.696 58.000 0.161 0.000 1.163 216 F CB 1.287 40.394 39.000 0.178 0.000 1.129 216 F HN 0.490 nan 8.300 nan 0.000 0.516 217 R N 0.199 120.647 120.500 -0.086 0.000 2.469 217 R HA 0.174 4.514 4.340 0.000 0.000 0.250 217 R C -0.483 175.450 176.300 -0.612 0.000 0.909 217 R CA 0.015 55.964 56.100 -0.251 0.000 1.050 217 R CB 0.565 30.782 30.300 -0.138 0.000 1.256 217 R HN 0.567 nan 8.270 nan 0.000 0.550 218 D N -1.227 118.755 120.400 -0.698 0.000 2.692 218 D HA 0.023 4.664 4.640 0.000 0.000 0.303 218 D C -1.408 174.815 176.300 -0.128 0.000 1.278 218 D CA -0.798 52.925 54.000 -0.462 0.000 0.852 218 D CB 1.017 41.728 40.800 -0.148 0.000 1.375 218 D HN -0.030 nan 8.370 nan 0.000 0.453 219 H N -0.185 118.919 119.070 0.058 0.000 3.125 219 H HA 0.316 4.872 4.556 0.000 0.000 0.310 219 H C -0.788 174.608 175.328 0.112 0.000 0.980 219 H CA 0.828 56.961 56.048 0.142 0.000 1.422 219 H CB 0.272 30.116 29.762 0.137 0.000 1.432 219 H HN -0.077 nan 8.280 nan 0.000 0.577 220 V N 6.310 126.006 119.914 -0.364 0.000 2.439 220 V HA 0.447 4.567 4.120 0.000 0.000 0.277 220 V C 0.634 176.393 176.094 -0.558 0.000 1.008 220 V CA 0.169 62.393 62.300 -0.127 0.000 0.846 220 V CB 1.137 33.181 31.823 0.369 0.000 1.031 220 V HN 1.044 nan 8.190 nan 0.000 0.441 221 G N 1.988 110.371 108.800 -0.694 0.000 3.262 221 G HA2 0.514 4.474 3.960 0.000 0.000 0.229 221 G HA3 0.514 4.474 3.960 0.000 0.000 0.229 221 G C 1.012 175.543 174.900 -0.615 0.000 1.280 221 G CA 0.244 44.952 45.100 -0.652 0.000 0.951 221 G HN 0.791 nan 8.290 nan 0.000 0.589 222 V N -0.281 119.214 119.914 -0.699 0.000 3.026 222 V HA -0.063 4.058 4.120 0.000 0.000 0.265 222 V C 2.209 177.773 176.094 -0.884 0.000 1.121 222 V CA 2.347 64.034 62.300 -1.022 0.000 1.142 222 V CB -0.723 30.312 31.823 -1.313 0.000 0.730 222 V HN 0.726 nan 8.190 nan 0.000 0.503 223 E N 2.661 122.465 120.200 -0.660 0.000 2.333 223 E HA -0.234 4.116 4.350 0.000 0.000 0.198 223 E C 1.989 178.178 176.600 -0.686 0.000 1.007 223 E CA 2.026 57.999 56.400 -0.711 0.000 0.845 223 E CB -0.620 28.314 29.700 -1.277 0.000 0.766 223 E HN 0.886 nan 8.360 nan 0.000 0.507 224 I N -1.560 118.557 120.570 -0.755 0.000 3.226 224 I HA 0.140 4.310 4.170 0.000 0.000 0.277 224 I C 0.905 176.541 176.117 -0.800 0.000 1.243 224 I CA -0.276 60.476 61.300 -0.913 0.000 1.459 224 I CB -0.092 37.247 38.000 -1.101 0.000 1.093 224 I HN -0.170 nan 8.210 nan 0.000 0.453 225 L N 2.375 123.175 121.223 -0.705 0.000 2.455 225 L HA 0.309 4.649 4.340 0.000 0.000 0.272 225 L C 0.299 177.041 176.870 -0.213 0.000 1.174 225 L CA 0.612 55.075 54.840 -0.629 0.000 0.869 225 L CB 0.472 41.801 42.059 -1.217 0.000 1.130 225 L HN 0.309 nan 8.230 nan 0.000 0.474 226 T N 2.175 116.775 114.554 0.077 0.000 2.717 226 T HA 0.236 4.586 4.350 0.000 0.000 0.315 226 T C -2.357 172.586 174.700 0.405 0.000 1.746 226 T CA -0.737 61.521 62.100 0.263 0.000 1.001 226 T CB 1.454 70.426 68.868 0.173 0.000 1.673 226 T HN 0.181 nan 8.240 nan 0.000 0.498 227 P HA 0.117 nan 4.420 nan 0.000 0.216 227 P C -0.244 177.170 177.300 0.190 0.000 1.153 227 P CA 0.823 64.060 63.100 0.228 0.000 0.858 227 P CB 0.161 31.953 31.700 0.154 0.000 0.789 228 L N -1.398 119.938 121.223 0.190 0.000 2.543 228 L HA 0.514 4.854 4.340 0.000 0.000 0.265 228 L C -1.581 175.394 176.870 0.174 0.000 0.945 228 L CA -1.140 53.768 54.840 0.114 0.000 0.869 228 L CB 1.104 43.214 42.059 0.085 0.000 1.294 228 L HN -0.146 nan 8.230 nan 0.000 0.405 229 F N 2.394 122.375 119.950 0.052 0.000 2.588 229 F HA 1.009 5.536 4.527 0.000 0.000 0.310 229 F C -0.112 175.672 175.800 -0.028 0.000 1.082 229 F CA -0.630 57.365 58.000 -0.009 0.000 0.929 229 F CB 1.544 40.494 39.000 -0.083 0.000 1.254 229 F HN 0.620 nan 8.300 nan 0.000 0.455 230 G N 0.449 109.348 108.800 0.165 0.000 2.537 230 G HA2 0.620 4.580 3.960 0.000 0.000 0.308 230 G HA3 0.620 4.580 3.960 0.000 0.000 0.308 230 G C -1.715 173.342 174.900 0.263 0.000 1.237 230 G CA -1.104 44.025 45.100 0.049 0.000 0.968 230 G HN 0.766 nan 8.290 nan 0.000 0.481 231 T N 1.068 115.797 114.554 0.292 0.000 2.824 231 T HA 0.404 4.754 4.350 0.000 0.000 0.282 231 T C 0.200 175.011 174.700 0.186 0.000 0.993 231 T CA -0.337 61.837 62.100 0.123 0.000 0.967 231 T CB 1.310 70.180 68.868 0.004 0.000 0.960 231 T HN 0.337 nan 8.240 nan 0.000 0.441 232 L N 3.457 124.696 121.223 0.026 0.000 2.477 232 L HA 0.173 4.513 4.340 0.000 0.000 0.272 232 L C 0.919 177.914 176.870 0.208 0.000 1.157 232 L CA -0.373 54.489 54.840 0.035 0.000 0.889 232 L CB -0.147 41.875 42.059 -0.062 0.000 1.158 232 L HN 0.713 nan 8.230 nan 0.000 0.473 233 H N 6.372 125.557 119.070 0.193 0.000 2.964 233 H HA 0.023 4.579 4.556 0.000 0.000 0.328 233 H C -1.341 174.210 175.328 0.371 0.000 1.030 233 H CA -1.110 55.115 56.048 0.296 0.000 1.445 233 H CB 1.109 31.135 29.762 0.440 0.000 1.449 233 H HN 0.377 nan 8.280 nan 0.000 0.581 234 P HA -0.131 nan 4.420 nan 0.000 0.219 234 P C 1.032 178.563 177.300 0.384 0.000 1.146 234 P CA 1.675 65.007 63.100 0.386 0.000 0.808 234 P CB 0.146 31.775 31.700 -0.118 0.000 0.779 235 G N -2.168 106.891 108.800 0.431 0.000 2.939 235 G HA2 0.034 3.995 3.960 0.000 0.000 0.210 235 G HA3 0.034 3.995 3.960 0.000 0.000 0.210 235 G C 0.516 175.001 174.900 -0.691 0.000 1.160 235 G CA 0.006 44.966 45.100 -0.233 0.000 0.770 235 G HN 0.209 nan 8.290 nan 0.000 0.543 236 F N -1.020 119.014 119.950 0.141 0.000 2.899 236 F HA 0.190 4.717 4.527 0.000 0.000 0.337 236 F C 1.605 177.546 175.800 0.235 0.000 1.129 236 F CA -1.443 56.609 58.000 0.087 0.000 1.128 236 F CB -0.286 38.692 39.000 -0.037 0.000 1.154 236 F HN 0.208 nan 8.300 nan 0.000 0.531 237 Y N -0.424 120.105 120.300 0.382 0.000 2.315 237 Y HA 0.073 4.623 4.550 0.000 0.000 0.288 237 Y C 1.840 177.957 175.900 0.362 0.000 1.154 237 Y CA 1.402 59.722 58.100 0.366 0.000 1.229 237 Y CB -1.063 37.598 38.460 0.334 0.000 0.980 237 Y HN 0.021 nan 8.280 nan 0.000 0.540 238 G N -0.031 108.632 108.800 -0.229 0.000 3.233 238 G HA2 0.185 4.145 3.960 0.000 0.000 0.234 238 G HA3 0.185 4.145 3.960 0.000 0.000 0.234 238 G C -0.105 174.798 174.900 0.005 0.000 1.137 238 G CA -0.131 44.911 45.100 -0.097 0.000 0.763 238 G HN 0.278 nan 8.290 nan 0.000 0.549 239 S N -0.167 115.604 115.700 0.119 0.000 2.617 239 S HA 0.490 4.960 4.470 0.000 0.000 0.269 239 S C 0.462 174.995 174.600 -0.112 0.000 1.292 239 S CA -0.360 57.883 58.200 0.072 0.000 1.010 239 S CB 1.676 65.032 63.200 0.260 0.000 0.944 239 S HN 0.205 nan 8.310 nan 0.000 0.536 240 S N 0.153 115.700 115.700 -0.254 0.000 2.601 240 S HA 0.150 4.620 4.470 0.000 0.000 0.271 240 S C 1.565 175.658 174.600 -0.846 0.000 1.305 240 S CA -0.717 57.260 58.200 -0.371 0.000 1.022 240 S CB 0.409 63.478 63.200 -0.218 0.000 0.940 240 S HN 0.722 nan 8.310 nan 0.000 0.525 241 R N 2.191 122.188 120.500 -0.838 0.000 2.105 241 R HA -0.130 4.210 4.340 0.000 0.000 0.239 241 R C 1.212 177.145 176.300 -0.612 0.000 1.135 241 R CA 2.041 57.519 56.100 -1.037 0.000 0.967 241 R CB -0.656 29.451 30.300 -0.320 0.000 0.861 241 R HN 0.580 nan 8.270 nan 0.000 0.442 242 E N 1.444 121.438 120.200 -0.343 0.000 2.204 242 E HA -0.105 4.245 4.350 0.000 0.000 0.195 242 E C 1.892 178.389 176.600 -0.172 0.000 0.990 242 E CA 1.441 57.735 56.400 -0.177 0.000 0.821 242 E CB -0.129 29.504 29.700 -0.112 0.000 0.750 242 E HN 0.574 nan 8.360 nan 0.000 0.477 243 A N 0.355 123.024 122.820 -0.251 0.000 2.132 243 A HA 0.112 4.432 4.320 0.000 0.000 0.213 243 A C 0.472 177.997 177.584 -0.098 0.000 1.154 243 A CA -0.314 51.648 52.037 -0.126 0.000 0.753 243 A CB -0.343 18.613 19.000 -0.073 0.000 0.826 243 A HN 0.174 nan 8.150 nan 0.000 0.469 244 F N 1.296 121.023 119.950 -0.371 0.000 2.607 244 F HA 0.027 4.554 4.527 0.000 0.000 0.374 244 F C 1.540 176.889 175.800 -0.752 0.000 1.104 244 F CA 0.410 57.928 58.000 -0.804 0.000 1.296 244 F CB 0.744 39.084 39.000 -1.100 0.000 1.085 244 F HN 0.174 nan 8.300 nan 0.000 0.584 245 T N 1.242 115.256 114.554 -0.900 0.000 3.624 245 T HA 0.183 4.534 4.350 0.000 0.000 0.231 245 T C -0.131 174.608 174.700 0.065 0.000 0.865 245 T CA -0.340 61.536 62.100 -0.374 0.000 0.926 245 T CB -1.149 67.495 68.868 -0.373 0.000 1.189 245 T HN 0.360 nan 8.240 nan 0.000 0.640 246 Y N 0.826 121.203 120.300 0.129 0.000 2.385 246 Y HA 0.259 4.809 4.550 0.000 0.000 0.346 246 Y C 1.138 177.131 175.900 0.155 0.000 1.270 246 Y CA -1.339 56.886 58.100 0.208 0.000 1.472 246 Y CB 0.511 39.065 38.460 0.156 0.000 1.354 246 Y HN 0.246 nan 8.280 nan 0.000 0.611 247 E N 1.433 121.804 120.200 0.286 0.000 2.299 247 E HA 0.041 4.391 4.350 0.000 0.000 0.272 247 E C -0.140 176.609 176.600 0.248 0.000 1.043 247 E CA -0.132 56.371 56.400 0.172 0.000 0.895 247 E CB 0.527 30.263 29.700 0.058 0.000 1.011 247 E HN 0.368 nan 8.360 nan 0.000 0.432 248 R N 3.893 124.529 120.500 0.227 0.000 2.393 248 R HA 0.203 4.543 4.340 0.000 0.000 0.244 248 R C -0.091 176.334 176.300 0.208 0.000 0.920 248 R CA -0.037 56.245 56.100 0.304 0.000 1.076 248 R CB 0.004 30.421 30.300 0.195 0.000 1.119 248 R HN 0.385 nan 8.270 nan 0.000 0.524 249 R N 1.134 121.678 120.500 0.074 0.000 2.221 249 R HA 0.204 4.544 4.340 0.000 0.000 0.327 249 R C -1.743 174.323 176.300 -0.391 0.000 1.033 249 R CA -1.755 54.263 56.100 -0.137 0.000 0.887 249 R CB 1.037 31.287 30.300 -0.084 0.000 1.057 249 R HN -0.191 nan 8.270 nan 0.000 0.455 250 P HA -0.151 nan 4.420 nan 0.000 0.221 250 P C 0.422 177.512 177.300 -0.350 0.000 1.145 250 P CA 1.017 63.539 63.100 -0.963 0.000 0.795 250 P CB 0.383 31.658 31.700 -0.708 0.000 0.775 251 Q N -1.218 118.450 119.800 -0.220 0.000 2.436 251 Q HA 0.032 4.372 4.340 0.000 0.000 0.209 251 Q C 0.926 176.893 176.000 -0.055 0.000 0.965 251 Q CA 0.552 56.290 55.803 -0.109 0.000 0.910 251 Q CB -0.426 28.259 28.738 -0.088 0.000 0.980 251 Q HN 0.106 nan 8.270 nan 0.000 0.491 252 S N -0.357 115.320 115.700 -0.039 0.000 2.541 252 S HA 0.119 4.589 4.470 0.000 0.000 0.283 252 S C 0.732 175.366 174.600 0.055 0.000 1.196 252 S CA -0.673 57.534 58.200 0.011 0.000 1.062 252 S CB 0.877 64.075 63.200 -0.003 0.000 1.009 252 S HN 0.059 nan 8.310 nan 0.000 0.502 253 Q N 2.628 122.467 119.800 0.065 0.000 2.364 253 Q HA 0.037 4.377 4.340 0.000 0.000 0.207 253 Q C 1.691 177.720 176.000 0.048 0.000 0.970 253 Q CA 1.153 57.004 55.803 0.081 0.000 0.888 253 Q CB -0.472 28.333 28.738 0.112 0.000 0.951 253 Q HN 0.772 nan 8.270 nan 0.000 0.469 254 A N -0.264 122.523 122.820 -0.055 0.000 2.275 254 A HA -0.012 4.308 4.320 0.000 0.000 0.212 254 A C 0.337 177.883 177.584 -0.063 0.000 1.201 254 A CA -0.480 51.445 52.037 -0.187 0.000 0.843 254 A CB -0.407 18.245 19.000 -0.581 0.000 0.873 254 A HN 0.267 nan 8.150 nan 0.000 0.492 255 Y N 0.899 121.140 120.300 -0.098 0.000 2.717 255 Y HA 0.320 4.870 4.550 0.000 0.000 0.330 255 Y C -0.354 175.500 175.900 -0.077 0.000 1.217 255 Y CA -0.182 57.880 58.100 -0.063 0.000 1.506 255 Y CB -0.032 38.404 38.460 -0.039 0.000 1.268 255 Y HN 0.211 nan 8.280 nan 0.000 0.561 256 I N 9.407 129.600 120.570 -0.629 0.000 2.534 256 I HA 0.272 4.442 4.170 0.000 0.000 0.286 256 I C -2.376 173.387 176.117 -0.589 0.000 1.094 256 I CA -2.172 58.724 61.300 -0.674 0.000 1.055 256 I CB 2.259 39.936 38.000 -0.539 0.000 1.225 256 I HN 0.501 nan 8.210 nan 0.000 0.435 257 P HA 0.114 nan 4.420 nan 0.000 0.272 257 P C 0.098 177.393 177.300 -0.007 0.000 1.240 257 P CA -0.399 62.578 63.100 -0.204 0.000 0.791 257 P CB 1.120 32.743 31.700 -0.128 0.000 0.978 258 K N 1.046 121.480 120.400 0.057 0.000 2.211 258 K HA -0.145 4.175 4.320 0.000 0.000 0.204 258 K C 0.993 177.611 176.600 0.029 0.000 1.047 258 K CA 1.677 57.996 56.287 0.055 0.000 0.935 258 K CB -0.773 31.751 32.500 0.041 0.000 0.728 258 K HN 0.607 nan 8.250 nan 0.000 0.452 259 D N -0.116 120.294 120.400 0.016 0.000 2.325 259 D HA 0.028 4.669 4.640 0.000 0.000 0.225 259 D C 0.032 176.337 176.300 0.008 0.000 1.096 259 D CA -0.009 53.994 54.000 0.005 0.000 0.844 259 D CB 0.010 40.810 40.800 0.001 0.000 0.925 259 D HN 0.100 nan 8.370 nan 0.000 0.513 260 E N -0.430 119.784 120.200 0.023 0.000 2.299 260 E HA 0.632 4.982 4.350 0.000 0.000 0.265 260 E C -0.355 176.330 176.600 0.141 0.000 0.911 260 E CA -1.147 55.265 56.400 0.019 0.000 0.789 260 E CB 2.143 31.800 29.700 -0.072 0.000 1.246 260 E HN 0.195 nan 8.360 nan 0.000 0.427 261 G N 1.705 110.582 108.800 0.128 0.000 2.841 261 G HA2 -0.097 3.863 3.960 0.000 0.000 0.684 261 G HA3 -0.097 3.863 3.960 0.000 0.000 0.684 261 G C -0.530 174.511 174.900 0.237 0.000 1.273 261 G CA -0.661 44.626 45.100 0.311 0.000 0.811 261 G HN 0.526 nan 8.290 nan 0.000 0.631 262 D N 0.256 120.757 120.400 0.168 0.000 2.468 262 D HA 0.281 4.922 4.640 0.000 0.000 0.243 262 D C 0.763 176.828 176.300 -0.392 0.000 0.994 262 D CA 1.314 55.205 54.000 -0.182 0.000 0.932 262 D CB 0.309 41.044 40.800 -0.107 0.000 1.078 262 D HN 0.358 nan 8.370 nan 0.000 0.473 263 F N -1.315 118.750 119.950 0.192 0.000 2.692 263 F HA 0.350 4.877 4.527 0.000 0.000 0.320 263 F C -0.936 174.468 175.800 -0.661 0.000 1.123 263 F CA -1.361 56.539 58.000 -0.167 0.000 0.961 263 F CB 1.480 40.220 39.000 -0.434 0.000 1.383 263 F HN -0.291 nan 8.300 nan 0.000 0.483 264 Y N 1.776 121.527 120.300 -0.915 0.000 2.417 264 Y HA 0.481 5.031 4.550 0.000 0.000 0.336 264 Y C -1.259 174.445 175.900 -0.328 0.000 0.961 264 Y CA -1.267 56.318 58.100 -0.857 0.000 1.215 264 Y CB 0.102 37.762 38.460 -1.333 0.000 1.120 264 Y HN 0.364 nan 8.280 nan 0.000 0.499 265 Y N 5.201 125.285 120.300 -0.359 0.000 2.301 265 Y HA 0.375 4.925 4.550 0.000 0.000 0.325 265 Y C -0.273 175.519 175.900 -0.180 0.000 1.203 265 Y CA -0.734 57.279 58.100 -0.144 0.000 1.255 265 Y CB 0.696 39.118 38.460 -0.062 0.000 1.232 265 Y HN 0.410 nan 8.280 nan 0.000 0.501 266 L N 1.944 123.289 121.223 0.204 0.000 2.367 266 L HA 0.255 4.595 4.340 0.000 0.000 0.275 266 L C 1.465 178.450 176.870 0.192 0.000 1.129 266 L CA 0.376 55.329 54.840 0.187 0.000 0.839 266 L CB 0.805 42.950 42.059 0.143 0.000 1.133 266 L HN 0.997 nan 8.230 nan 0.000 0.453 267 G N 2.377 111.272 108.800 0.158 0.000 2.650 267 G HA2 -0.110 3.851 3.960 0.000 0.000 0.214 267 G HA3 -0.110 3.851 3.960 0.000 0.000 0.214 267 G C 1.271 176.346 174.900 0.292 0.000 1.136 267 G CA -0.038 45.171 45.100 0.181 0.000 0.789 267 G HN 0.746 nan 8.290 nan 0.000 0.536 268 R N -0.892 119.753 120.500 0.241 0.000 2.310 268 R HA 0.296 4.637 4.340 0.000 0.000 0.202 268 R C -0.381 176.130 176.300 0.352 0.000 0.933 268 R CA -0.133 56.103 56.100 0.226 0.000 1.054 268 R CB -0.166 30.207 30.300 0.122 0.000 0.985 268 R HN 0.316 nan 8.270 nan 0.000 0.489 269 F N 1.756 121.858 119.950 0.253 0.000 3.152 269 F HA 0.337 4.864 4.527 0.000 0.000 0.367 269 F C -1.719 174.261 175.800 0.300 0.000 1.272 269 F CA -1.450 56.685 58.000 0.224 0.000 1.172 269 F CB 1.194 40.360 39.000 0.276 0.000 1.552 269 F HN -0.005 nan 8.300 nan 0.000 0.616 270 F N 3.205 123.431 119.950 0.460 0.000 2.745 270 F HA 1.018 5.545 4.527 0.000 0.000 0.316 270 F C -0.464 175.061 175.800 -0.458 0.000 1.155 270 F CA -0.514 57.444 58.000 -0.071 0.000 0.937 270 F CB 1.538 40.447 39.000 -0.152 0.000 1.361 270 F HN 0.570 nan 8.300 nan 0.000 0.472 271 G N -0.799 107.361 108.800 -1.067 0.000 2.336 271 G HA2 0.676 4.636 3.960 0.000 0.000 0.286 271 G HA3 0.676 4.636 3.960 0.000 0.000 0.286 271 G C -0.710 173.726 174.900 -0.774 0.000 1.269 271 G CA 0.108 44.679 45.100 -0.882 0.000 0.873 271 G HN 2.335 nan 8.290 nan 0.000 0.494 272 G N -1.290 107.407 108.800 -0.172 0.000 2.332 272 G HA2 0.576 4.537 3.960 0.000 0.000 0.265 272 G HA3 0.576 4.537 3.960 0.000 0.000 0.265 272 G C 0.176 175.235 174.900 0.265 0.000 1.329 272 G CA 0.715 45.914 45.100 0.166 0.000 0.949 272 G HN 2.251 nan 8.290 nan 0.000 0.476 273 S N -0.495 115.304 115.700 0.165 0.000 2.584 273 S HA 0.411 4.881 4.470 0.000 0.000 0.270 273 S C 1.623 176.179 174.600 -0.073 0.000 1.346 273 S CA 0.288 58.438 58.200 -0.083 0.000 1.018 273 S CB 1.509 64.638 63.200 -0.118 0.000 0.899 273 S HN 1.441 nan 8.310 nan 0.000 0.542 274 V N 2.028 121.869 119.914 -0.122 0.000 2.287 274 V HA -0.246 3.874 4.120 0.000 0.000 0.248 274 V C 2.939 179.003 176.094 -0.050 0.000 1.053 274 V CA 2.457 64.705 62.300 -0.087 0.000 1.027 274 V CB -1.317 30.471 31.823 -0.058 0.000 0.646 274 V HN 1.035 nan 8.190 nan 0.000 0.447 275 Q N -0.355 119.418 119.800 -0.045 0.000 2.030 275 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 275 Q C 2.289 178.276 176.000 -0.023 0.000 0.986 275 Q CA 2.039 57.827 55.803 -0.025 0.000 0.843 275 Q CB -0.117 28.608 28.738 -0.022 0.000 0.904 275 Q HN 0.598 nan 8.270 nan 0.000 0.420 276 E N -0.282 119.909 120.200 -0.016 0.000 2.150 276 E HA -0.121 4.230 4.350 0.000 0.000 0.193 276 E C 2.128 178.703 176.600 -0.042 0.000 0.985 276 E CA 0.960 57.357 56.400 -0.004 0.000 0.814 276 E CB -0.085 29.633 29.700 0.030 0.000 0.752 276 E HN 0.269 nan 8.360 nan 0.000 0.466 277 V N 1.567 121.452 119.914 -0.048 0.000 2.358 277 V HA -0.238 3.882 4.120 0.000 0.000 0.246 277 V C 2.366 178.413 176.094 -0.077 0.000 1.047 277 V CA 1.581 63.848 62.300 -0.055 0.000 1.035 277 V CB -0.436 31.348 31.823 -0.065 0.000 0.658 277 V HN 0.259 nan 8.190 nan 0.000 0.452 278 Q N -0.395 119.370 119.800 -0.058 0.000 2.119 278 Q HA -0.182 4.158 4.340 0.000 0.000 0.201 278 Q C 2.451 178.393 176.000 -0.097 0.000 0.972 278 Q CA 1.300 57.073 55.803 -0.051 0.000 0.847 278 Q CB -0.214 28.517 28.738 -0.011 0.000 0.903 278 Q HN 0.574 nan 8.270 nan 0.000 0.433 279 R N 0.506 120.944 120.500 -0.103 0.000 2.096 279 R HA -0.095 4.245 4.340 0.000 0.000 0.235 279 R C 2.357 178.468 176.300 -0.315 0.000 1.127 279 R CA 0.948 56.975 56.100 -0.123 0.000 0.968 279 R CB -0.294 29.979 30.300 -0.044 0.000 0.861 279 R HN 0.253 nan 8.270 nan 0.000 0.440 280 L N 0.722 121.642 121.223 -0.504 0.000 2.005 280 L HA -0.166 4.174 4.340 0.000 0.000 0.207 280 L C 2.429 178.913 176.870 -0.643 0.000 1.072 280 L CA 2.022 56.226 54.840 -1.061 0.000 0.744 280 L CB -0.529 41.008 42.059 -0.869 0.000 0.895 280 L HN 0.313 nan 8.230 nan 0.000 0.433 281 T N -2.624 111.726 114.554 -0.340 0.000 2.788 281 T HA -0.273 4.077 4.350 0.000 0.000 0.268 281 T C 1.975 176.578 174.700 -0.160 0.000 1.044 281 T CA 1.394 63.367 62.100 -0.211 0.000 1.139 281 T CB -0.468 68.336 68.868 -0.106 0.000 0.867 281 T HN 0.381 nan 8.240 nan 0.000 0.454 282 R N 1.377 121.788 120.500 -0.149 0.000 2.066 282 R HA 0.098 4.439 4.340 0.000 0.000 0.232 282 R C 2.739 179.005 176.300 -0.058 0.000 1.131 282 R CA 1.345 57.402 56.100 -0.072 0.000 0.955 282 R CB -0.803 29.459 30.300 -0.062 0.000 0.851 282 R HN 0.468 nan 8.270 nan 0.000 0.432 283 A N 0.296 123.034 122.820 -0.136 0.000 1.877 283 A HA -0.172 4.148 4.320 0.000 0.000 0.216 283 A C 2.446 179.985 177.584 -0.075 0.000 1.186 283 A CA 1.583 53.575 52.037 -0.076 0.000 0.620 283 A CB -0.924 18.047 19.000 -0.048 0.000 0.822 283 A HN 0.606 nan 8.150 nan 0.000 0.443 284 C N -1.759 117.444 119.300 -0.161 0.000 2.440 284 C HA -0.038 4.422 4.460 0.000 0.000 0.278 284 C C 2.604 177.489 174.990 -0.174 0.000 1.295 284 C CA 1.168 60.092 59.018 -0.158 0.000 1.738 284 C CB -1.543 26.075 27.740 -0.205 0.000 1.987 284 C HN 0.825 nan 8.230 nan 0.000 0.492 285 H N 1.170 120.124 119.070 -0.194 0.000 2.353 285 H HA -0.120 4.437 4.556 0.000 0.000 0.300 285 H C 2.239 177.487 175.328 -0.133 0.000 1.090 285 H CA 1.881 57.830 56.048 -0.165 0.000 1.327 285 H CB -0.226 29.461 29.762 -0.125 0.000 1.383 285 H HN 0.537 nan 8.280 nan 0.000 0.508 286 Q N -0.426 119.295 119.800 -0.131 0.000 2.119 286 Q HA -0.050 4.290 4.340 0.000 0.000 0.201 286 Q C 2.545 178.463 176.000 -0.137 0.000 0.972 286 Q CA 1.066 56.780 55.803 -0.149 0.000 0.847 286 Q CB -0.068 28.643 28.738 -0.044 0.000 0.903 286 Q HN 0.576 nan 8.270 nan 0.000 0.433 287 A N 0.983 123.744 122.820 -0.099 0.000 1.930 287 A HA -0.149 4.171 4.320 0.000 0.000 0.217 287 A C 2.072 179.600 177.584 -0.094 0.000 1.175 287 A CA 1.255 53.274 52.037 -0.030 0.000 0.627 287 A CB -0.432 18.629 19.000 0.102 0.000 0.815 287 A HN 0.272 nan 8.150 nan 0.000 0.443 288 M N -1.195 118.222 119.600 -0.304 0.000 2.229 288 M HA -0.098 4.383 4.480 0.000 0.000 0.264 288 M C 2.159 178.345 176.300 -0.191 0.000 1.063 288 M CA 1.042 56.151 55.300 -0.317 0.000 1.114 288 M CB -0.405 31.936 32.600 -0.431 0.000 1.387 288 M HN 0.323 nan 8.290 nan 0.000 0.420 289 M N -0.217 119.234 119.600 -0.248 0.000 2.117 289 M HA -0.121 4.359 4.480 0.000 0.000 0.262 289 M C 2.254 178.487 176.300 -0.111 0.000 1.065 289 M CA 1.381 56.557 55.300 -0.207 0.000 1.114 289 M CB -1.079 31.357 32.600 -0.273 0.000 1.361 289 M HN 0.147 nan 8.290 nan 0.000 0.408 290 V N 0.579 120.442 119.914 -0.085 0.000 2.295 290 V HA -0.256 3.865 4.120 0.000 0.000 0.246 290 V C 1.865 177.946 176.094 -0.022 0.000 1.049 290 V CA 1.918 64.194 62.300 -0.041 0.000 1.024 290 V CB -0.802 31.010 31.823 -0.019 0.000 0.648 290 V HN 0.309 nan 8.190 nan 0.000 0.447 291 D N -0.494 119.904 120.400 -0.003 0.000 2.144 291 D HA -0.167 4.473 4.640 0.000 0.000 0.199 291 D C 2.368 178.663 176.300 -0.008 0.000 0.984 291 D CA 1.128 55.137 54.000 0.016 0.000 0.834 291 D CB -0.173 40.672 40.800 0.074 0.000 0.955 291 D HN 0.511 nan 8.370 nan 0.000 0.465 292 Q N 0.033 119.818 119.800 -0.026 0.000 2.020 292 Q HA -0.103 4.238 4.340 0.000 0.000 0.202 292 Q C 2.272 178.257 176.000 -0.025 0.000 0.982 292 Q CA 1.455 57.241 55.803 -0.028 0.000 0.838 292 Q CB -0.202 28.509 28.738 -0.044 0.000 0.899 292 Q HN 0.250 nan 8.270 nan 0.000 0.423 293 A N 1.444 124.246 122.820 -0.031 0.000 1.978 293 A HA -0.212 4.108 4.320 0.000 0.000 0.220 293 A C 1.414 178.986 177.584 -0.020 0.000 1.170 293 A CA 1.718 53.740 52.037 -0.025 0.000 0.636 293 A CB -0.680 18.303 19.000 -0.028 0.000 0.810 293 A HN 0.440 nan 8.150 nan 0.000 0.448 294 N N -0.749 117.939 118.700 -0.019 0.000 2.383 294 N HA 0.268 5.008 4.740 0.000 0.000 0.192 294 N C 0.772 176.271 175.510 -0.019 0.000 1.141 294 N CA 0.253 53.291 53.050 -0.019 0.000 0.851 294 N CB 0.038 38.515 38.487 -0.017 0.000 0.976 294 N HN 0.598 nan 8.380 nan 0.000 0.465 295 G N 1.907 110.696 108.800 -0.018 0.000 2.273 295 G HA2 -0.281 3.679 3.960 0.000 0.000 0.280 295 G HA3 -0.281 3.679 3.960 0.000 0.000 0.280 295 G C -0.190 174.698 174.900 -0.021 0.000 1.047 295 G CA 0.295 45.384 45.100 -0.018 0.000 0.869 295 G HN 0.430 nan 8.290 nan 0.000 0.502 296 I N -1.258 119.300 120.570 -0.019 0.000 2.730 296 I HA 0.757 4.928 4.170 0.000 0.000 0.298 296 I C -1.193 174.914 176.117 -0.017 0.000 1.089 296 I CA -1.391 59.895 61.300 -0.024 0.000 1.041 296 I CB 2.174 40.159 38.000 -0.026 0.000 1.235 296 I HN 0.053 nan 8.210 nan 0.000 0.423 297 E N 5.625 125.800 120.200 -0.041 0.000 2.244 297 E HA 0.607 4.958 4.350 0.000 0.000 0.260 297 E C -0.849 175.670 176.600 -0.134 0.000 0.884 297 E CA -0.552 55.814 56.400 -0.057 0.000 0.777 297 E CB 1.839 31.501 29.700 -0.064 0.000 1.197 297 E HN 0.719 nan 8.360 nan 0.000 0.416 298 A N 3.691 126.455 122.820 -0.093 0.000 2.587 298 A HA 0.002 4.322 4.320 0.000 0.000 0.233 298 A C 1.517 178.910 177.584 -0.317 0.000 1.049 298 A CA 0.554 52.497 52.037 -0.156 0.000 0.754 298 A CB 0.373 19.284 19.000 -0.149 0.000 0.977 298 A HN 0.900 nan 8.150 nan 0.000 0.509 299 V N 2.145 121.910 119.914 -0.248 0.000 2.370 299 V HA -0.212 3.908 4.120 0.000 0.000 0.252 299 V C 1.071 176.776 176.094 -0.648 0.000 1.068 299 V CA 2.269 64.322 62.300 -0.410 0.000 1.061 299 V CB -0.376 31.290 31.823 -0.261 0.000 0.656 299 V HN 0.865 nan 8.190 nan 0.000 0.455 300 W N -1.034 120.245 121.300 -0.034 0.000 2.357 300 W HA 0.447 5.107 4.660 0.000 0.000 0.386 300 W C 1.126 177.799 176.519 0.257 0.000 0.889 300 W CA -0.062 57.381 57.345 0.165 0.000 2.425 300 W CB -0.055 29.529 29.460 0.207 0.000 1.244 300 W HN 0.510 nan 8.180 nan 0.000 0.646 301 H N -1.086 118.104 119.070 0.199 0.000 1.452 301 H HA -0.361 4.195 4.556 0.000 0.000 0.090 301 H C 1.515 177.017 175.328 0.289 0.000 0.988 301 H CA 1.682 57.852 56.048 0.204 0.000 1.901 301 H CB -1.079 28.762 29.762 0.131 0.000 2.257 301 H HN 0.056 nan 8.280 nan 0.000 0.961 302 D N 0.564 121.176 120.400 0.353 0.000 2.133 302 D HA -0.178 4.463 4.640 0.000 0.000 0.195 302 D C 2.040 178.441 176.300 0.168 0.000 0.997 302 D CA 1.683 55.801 54.000 0.197 0.000 0.840 302 D CB -0.424 40.414 40.800 0.062 0.000 0.947 302 D HN 0.620 nan 8.370 nan 0.000 0.452 303 E N 0.667 120.985 120.200 0.197 0.000 2.153 303 E HA -0.137 4.213 4.350 0.000 0.000 0.194 303 E C 1.948 178.610 176.600 0.105 0.000 0.988 303 E CA 0.899 57.376 56.400 0.129 0.000 0.811 303 E CB 0.180 29.999 29.700 0.197 0.000 0.746 303 E HN -0.008 nan 8.360 nan 0.000 0.466 304 S N -0.447 115.362 115.700 0.181 0.000 2.383 304 S HA -0.127 4.343 4.470 0.000 0.000 0.227 304 S C 1.523 176.071 174.600 -0.087 0.000 1.026 304 S CA 1.258 59.503 58.200 0.076 0.000 0.981 304 S CB -0.287 62.921 63.200 0.013 0.000 0.818 304 S HN 0.469 nan 8.310 nan 0.000 0.472 305 H N 0.850 119.931 119.070 0.019 0.000 2.395 305 H HA 0.139 4.695 4.556 0.000 0.000 0.299 305 H C 2.121 177.415 175.328 -0.057 0.000 1.070 305 H CA 0.816 56.852 56.048 -0.020 0.000 1.356 305 H CB -0.204 29.536 29.762 -0.036 0.000 1.401 305 H HN 0.122 nan 8.280 nan 0.000 0.524 306 L N 1.048 122.266 121.223 -0.008 0.000 2.012 306 L HA -0.203 4.138 4.340 0.000 0.000 0.210 306 L C 1.406 178.230 176.870 -0.077 0.000 1.073 306 L CA 1.813 56.562 54.840 -0.151 0.000 0.748 306 L CB -0.687 41.209 42.059 -0.272 0.000 0.891 306 L HN 0.376 nan 8.230 nan 0.000 0.431 307 N N 0.263 118.933 118.700 -0.049 0.000 2.166 307 N HA -0.217 4.523 4.740 0.000 0.000 0.186 307 N C 1.771 177.232 175.510 -0.082 0.000 1.019 307 N CA 1.203 54.248 53.050 -0.008 0.000 0.856 307 N CB 0.062 38.539 38.487 -0.017 0.000 0.993 307 N HN 0.278 nan 8.380 nan 0.000 0.426 308 K N 0.787 121.126 120.400 -0.102 0.000 2.057 308 K HA -0.128 4.192 4.320 0.000 0.000 0.206 308 K C 1.970 178.554 176.600 -0.028 0.000 1.050 308 K CA 0.999 57.215 56.287 -0.118 0.000 0.935 308 K CB -0.736 31.712 32.500 -0.086 0.000 0.715 308 K HN 0.150 nan 8.250 nan 0.000 0.439 309 Y N 0.708 120.963 120.300 -0.076 0.000 2.145 309 Y HA -0.085 4.465 4.550 0.000 0.000 0.286 309 Y C 1.578 177.474 175.900 -0.007 0.000 1.145 309 Y CA 1.816 59.901 58.100 -0.025 0.000 1.148 309 Y CB -0.054 38.323 38.460 -0.139 0.000 0.981 309 Y HN 0.008 nan 8.280 nan 0.000 0.507 310 L N -0.411 120.795 121.223 -0.028 0.000 2.376 310 L HA -0.140 4.200 4.340 0.000 0.000 0.219 310 L C 2.163 178.952 176.870 -0.135 0.000 1.133 310 L CA 0.488 55.233 54.840 -0.159 0.000 0.816 310 L CB -0.440 41.371 42.059 -0.414 0.000 0.933 310 L HN 0.338 nan 8.230 nan 0.000 0.449 311 L N -0.330 120.830 121.223 -0.105 0.000 2.072 311 L HA -0.077 4.263 4.340 0.000 0.000 0.205 311 L C 2.535 179.246 176.870 -0.264 0.000 1.079 311 L CA 1.620 56.375 54.840 -0.143 0.000 0.752 311 L CB -0.382 41.572 42.059 -0.175 0.000 0.906 311 L HN 0.055 nan 8.230 nan 0.000 0.436 312 R N -0.860 119.461 120.500 -0.297 0.000 2.246 312 R HA 0.144 4.484 4.340 0.000 0.000 0.199 312 R C -0.126 175.732 176.300 -0.736 0.000 0.984 312 R CA 0.320 56.146 56.100 -0.457 0.000 1.015 312 R CB -0.603 29.439 30.300 -0.430 0.000 0.930 312 R HN 0.502 nan 8.270 nan 0.000 0.475 313 H N 0.504 119.266 119.070 -0.513 0.000 2.854 313 H HA 0.242 4.798 4.556 0.000 0.000 0.275 313 H C -0.542 174.529 175.328 -0.427 0.000 1.198 313 H CA -0.723 55.024 56.048 -0.501 0.000 1.489 313 H CB 0.835 30.151 29.762 -0.743 0.000 1.519 313 H HN -0.354 nan 8.280 nan 0.000 0.503 314 K N 3.754 123.902 120.400 -0.421 0.000 2.484 314 K HA 0.075 4.395 4.320 0.000 0.000 0.280 314 K C -2.325 174.167 176.600 -0.181 0.000 1.013 314 K CA -1.411 54.514 56.287 -0.603 0.000 1.029 314 K CB 0.184 31.834 32.500 -1.417 0.000 0.902 314 K HN 0.455 nan 8.250 nan 0.000 0.481 315 P HA 0.029 nan 4.420 nan 0.000 0.271 315 P C 0.465 177.995 177.300 0.383 0.000 1.218 315 P CA -0.125 63.095 63.100 0.200 0.000 0.780 315 P CB 0.426 32.235 31.700 0.182 0.000 0.901 316 T N -1.193 113.525 114.554 0.274 0.000 3.113 316 T HA 0.125 4.475 4.350 0.000 0.000 0.256 316 T C 0.543 175.376 174.700 0.222 0.000 1.131 316 T CA 0.547 62.807 62.100 0.267 0.000 1.074 316 T CB -0.061 68.926 68.868 0.198 0.000 0.944 316 T HN 0.384 nan 8.240 nan 0.000 0.516 317 K N 0.250 120.781 120.400 0.218 0.000 2.557 317 K HA 0.576 4.896 4.320 0.000 0.000 0.261 317 K C -1.995 174.672 176.600 0.112 0.000 0.932 317 K CA -0.726 55.621 56.287 0.100 0.000 0.829 317 K CB 3.140 35.631 32.500 -0.015 0.000 1.358 317 K HN -0.097 nan 8.250 nan 0.000 0.430 318 V N 3.934 123.853 119.914 0.008 0.000 2.487 318 V HA 0.435 4.555 4.120 0.000 0.000 0.298 318 V C -0.367 175.576 176.094 -0.251 0.000 1.028 318 V CA -0.922 61.367 62.300 -0.018 0.000 0.860 318 V CB 1.563 33.369 31.823 -0.029 0.000 0.991 318 V HN 0.560 nan 8.190 nan 0.000 0.427 319 L N 4.048 125.073 121.223 -0.331 0.000 2.312 319 L HA 0.508 4.848 4.340 0.000 0.000 0.281 319 L C 0.921 177.506 176.870 -0.475 0.000 1.070 319 L CA -0.143 54.353 54.840 -0.573 0.000 0.805 319 L CB 1.717 43.250 42.059 -0.876 0.000 1.174 319 L HN 0.830 nan 8.230 nan 0.000 0.434 320 S N 2.235 117.571 115.700 -0.607 0.000 2.617 320 S HA 0.258 4.728 4.470 0.000 0.000 0.259 320 S C -1.946 172.399 174.600 -0.424 0.000 1.301 320 S CA -1.058 56.601 58.200 -0.901 0.000 0.984 320 S CB 0.705 62.724 63.200 -1.968 0.000 0.954 320 S HN 0.441 nan 8.310 nan 0.000 0.572 321 P HA -0.000 nan 4.420 nan 0.000 0.231 321 P C 0.719 177.955 177.300 -0.107 0.000 1.158 321 P CA 0.833 63.869 63.100 -0.106 0.000 0.763 321 P CB -0.127 31.511 31.700 -0.103 0.000 0.805 322 E N -1.500 118.545 120.200 -0.258 0.000 2.153 322 E HA -0.193 4.157 4.350 0.000 0.000 0.194 322 E C 0.876 177.309 176.600 -0.278 0.000 0.988 322 E CA 1.080 57.283 56.400 -0.329 0.000 0.811 322 E CB -0.502 28.985 29.700 -0.356 0.000 0.746 322 E HN 0.455 nan 8.360 nan 0.000 0.466 323 Y N -0.240 120.023 120.300 -0.062 0.000 2.490 323 Y HA 0.264 4.814 4.550 0.000 0.000 0.281 323 Y C 0.514 176.623 175.900 0.348 0.000 1.174 323 Y CA 0.334 58.491 58.100 0.095 0.000 1.295 323 Y CB 0.634 38.981 38.460 -0.188 0.000 1.062 323 Y HN -0.086 nan 8.280 nan 0.000 0.522 324 L N 0.402 121.834 121.223 0.349 0.000 2.727 324 L HA 0.187 4.527 4.340 0.000 0.000 0.255 324 L C -1.496 175.545 176.870 0.286 0.000 0.983 324 L CA -0.227 54.816 54.840 0.338 0.000 0.945 324 L CB 1.102 43.356 42.059 0.325 0.000 1.242 324 L HN 0.206 nan 8.230 nan 0.000 0.449 325 W N 3.647 124.891 121.300 -0.093 0.000 3.060 325 W HA 0.465 5.125 4.660 0.000 0.000 0.346 325 W C -1.620 174.813 176.519 -0.144 0.000 1.194 325 W CA -0.400 56.872 57.345 -0.121 0.000 1.105 325 W CB 2.309 31.672 29.460 -0.163 0.000 1.487 325 W HN 0.318 nan 8.180 nan 0.000 0.592 326 D N 2.237 122.208 120.400 -0.715 0.000 2.319 326 D HA 0.051 4.691 4.640 0.000 0.000 0.237 326 D C 0.395 176.422 176.300 -0.454 0.000 1.353 326 D CA -0.131 53.602 54.000 -0.446 0.000 0.992 326 D CB 1.469 42.029 40.800 -0.401 0.000 1.368 326 D HN 0.502 nan 8.370 nan 0.000 0.564 327 Q N 2.260 122.027 119.800 -0.054 0.000 2.167 327 Q HA -0.184 4.157 4.340 0.000 0.000 0.202 327 Q C 1.648 177.684 176.000 0.059 0.000 0.970 327 Q CA 1.370 57.255 55.803 0.137 0.000 0.855 327 Q CB 0.322 29.161 28.738 0.168 0.000 0.911 327 Q HN 0.617 nan 8.270 nan 0.000 0.438 328 Q N -0.150 119.648 119.800 -0.004 0.000 2.084 328 Q HA -0.198 4.143 4.340 0.000 0.000 0.202 328 Q C 1.914 177.901 176.000 -0.022 0.000 0.978 328 Q CA 1.376 57.181 55.803 0.002 0.000 0.844 328 Q CB -0.020 28.712 28.738 -0.010 0.000 0.898 328 Q HN 0.442 nan 8.270 nan 0.000 0.426 329 L N -0.331 120.839 121.223 -0.089 0.000 2.209 329 L HA 0.089 4.429 4.340 0.000 0.000 0.207 329 L C 1.485 178.284 176.870 -0.118 0.000 1.094 329 L CA 1.180 55.955 54.840 -0.108 0.000 0.790 329 L CB 0.304 42.270 42.059 -0.156 0.000 0.932 329 L HN 0.267 nan 8.230 nan 0.000 0.447 330 L N -1.720 119.401 121.223 -0.170 0.000 2.858 330 L HA 0.473 4.813 4.340 0.000 0.000 0.251 330 L C 1.157 178.176 176.870 0.248 0.000 1.149 330 L CA 0.169 54.961 54.840 -0.081 0.000 0.955 330 L CB 0.012 41.760 42.059 -0.517 0.000 1.289 330 L HN 0.314 nan 8.230 nan 0.000 0.542 331 G N 0.543 109.503 108.800 0.266 0.000 2.539 331 G HA2 -0.330 3.631 3.960 0.000 0.000 0.256 331 G HA3 -0.330 3.631 3.960 0.000 0.000 0.256 331 G C -1.172 174.088 174.900 0.601 0.000 1.233 331 G CA 0.074 45.397 45.100 0.371 0.000 0.936 331 G HN 0.165 nan 8.290 nan 0.000 0.571 332 W N 2.654 124.104 121.300 0.249 0.000 2.387 332 W HA 0.592 5.253 4.660 0.000 0.000 0.285 332 W C -2.270 174.282 176.519 0.054 0.000 1.011 332 W CA -2.377 55.035 57.345 0.113 0.000 1.576 332 W CB -0.283 29.206 29.460 0.048 0.000 1.540 332 W HN 0.578 nan 8.180 nan 0.000 0.383 333 P HA 0.222 nan 4.420 nan 0.000 0.270 333 P C 0.831 178.240 177.300 0.182 0.000 1.223 333 P CA 0.336 63.589 63.100 0.256 0.000 0.785 333 P CB 0.917 32.781 31.700 0.274 0.000 0.923 334 A N 1.476 124.350 122.820 0.091 0.000 1.972 334 A HA -0.137 4.184 4.320 0.000 0.000 0.219 334 A C 2.043 179.643 177.584 0.027 0.000 1.169 334 A CA 1.571 53.622 52.037 0.023 0.000 0.635 334 A CB -1.310 17.689 19.000 -0.002 0.000 0.810 334 A HN 0.452 nan 8.150 nan 0.000 0.446 335 V N -0.206 119.733 119.914 0.040 0.000 2.867 335 V HA 0.015 4.136 4.120 0.000 0.000 0.260 335 V C 0.591 176.705 176.094 0.034 0.000 1.099 335 V CA 0.991 63.282 62.300 -0.014 0.000 1.122 335 V CB -0.409 31.422 31.823 0.013 0.000 0.708 335 V HN 0.442 nan 8.190 nan 0.000 0.490 336 L N 0.869 122.125 121.223 0.056 0.000 2.283 336 L HA 0.427 4.767 4.340 0.000 0.000 0.281 336 L C 1.312 178.308 176.870 0.210 0.000 1.033 336 L CA -0.224 54.639 54.840 0.038 0.000 0.848 336 L CB 1.024 42.904 42.059 -0.299 0.000 1.226 336 L HN 0.109 nan 8.230 nan 0.000 0.429 337 R N 1.511 122.104 120.500 0.154 0.000 2.236 337 R HA 0.085 4.425 4.340 0.000 0.000 0.208 337 R C -0.090 176.350 176.300 0.234 0.000 1.036 337 R CA 0.753 56.952 56.100 0.164 0.000 1.001 337 R CB 0.219 30.562 30.300 0.072 0.000 0.896 337 R HN 0.508 nan 8.270 nan 0.000 0.464 338 K N 0.444 120.916 120.400 0.120 0.000 2.527 338 K HA 0.400 4.721 4.320 0.000 0.000 0.260 338 K C -1.282 175.145 176.600 -0.288 0.000 0.937 338 K CA -0.614 55.677 56.287 0.007 0.000 0.826 338 K CB 2.528 35.017 32.500 -0.019 0.000 1.359 338 K HN -0.127 nan 8.250 nan 0.000 0.434 339 L N 3.474 124.415 121.223 -0.470 0.000 2.318 339 L HA 0.451 4.791 4.340 0.000 0.000 0.277 339 L C 0.820 177.484 176.870 -0.343 0.000 1.008 339 L CA -0.479 54.016 54.840 -0.575 0.000 0.846 339 L CB 1.242 42.779 42.059 -0.870 0.000 1.220 339 L HN 0.564 nan 8.230 nan 0.000 0.423 340 R N 2.160 122.498 120.500 -0.271 0.000 2.103 340 R HA 0.184 4.524 4.340 0.000 0.000 0.212 340 R C -0.267 176.038 176.300 0.008 0.000 1.107 340 R CA 0.643 56.643 56.100 -0.167 0.000 1.025 340 R CB 0.410 30.537 30.300 -0.289 0.000 0.929 340 R HN 0.260 nan 8.270 nan 0.000 0.456 341 F N 1.285 121.125 119.950 -0.183 0.000 2.539 341 F HA 0.441 4.968 4.527 0.001 0.000 0.328 341 F C -0.766 174.954 175.800 -0.133 0.000 1.148 341 F CA -0.814 57.031 58.000 -0.259 0.000 0.940 341 F CB 2.069 40.947 39.000 -0.204 0.000 1.194 341 F HN -0.274 nan 8.300 nan 0.000 0.438 342 T N 3.962 118.258 114.554 -0.428 0.000 2.883 342 T HA 0.806 5.156 4.350 0.000 0.000 0.296 342 T C -0.840 173.625 174.700 -0.391 0.000 1.117 342 T CA -0.410 61.504 62.100 -0.309 0.000 1.006 342 T CB 1.315 70.111 68.868 -0.120 0.000 1.191 342 T HN 0.846 nan 8.240 nan 0.000 0.508 343 A N 1.802 124.456 122.820 -0.276 0.000 2.445 343 A HA 0.526 4.846 4.320 0.000 0.000 0.242 343 A C 0.419 177.920 177.584 -0.139 0.000 1.075 343 A CA -0.289 51.609 52.037 -0.232 0.000 0.777 343 A CB -0.257 18.632 19.000 -0.186 0.000 1.013 343 A HN 1.214 nan 8.150 nan 0.000 0.493 344 V N 1.946 121.809 119.914 -0.085 0.000 2.406 344 V HA 0.504 4.624 4.120 0.000 0.000 0.272 344 V C -1.396 174.724 176.094 0.044 0.000 1.043 344 V CA -1.522 60.791 62.300 0.021 0.000 0.915 344 V CB 0.053 31.965 31.823 0.149 0.000 0.988 344 V HN 0.912 nan 8.190 nan 0.000 0.466 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.120 63.100 0.034 0.000 0.800 345 P CB 0.000 31.716 31.700 0.026 0.000 0.726