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 1wt2_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 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 0.000 176.294 176.300 -0.009 0.000 1.140 63 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 63 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 64 V N 2.226 122.136 119.914 -0.007 0.000 2.963 64 V HA 0.590 4.710 4.120 0.000 0.000 0.306 64 V C 0.749 176.843 176.094 -0.001 0.000 1.077 64 V CA 0.038 62.337 62.300 -0.001 0.000 1.124 64 V CB 0.864 32.688 31.823 0.002 0.000 0.987 64 V HN 0.477 nan 8.190 nan 0.000 0.487 65 S N 4.613 120.316 115.700 0.004 0.000 2.580 65 S HA 0.527 4.997 4.470 0.000 0.000 0.274 65 S C -0.142 174.467 174.600 0.014 0.000 1.329 65 S CA -0.786 57.419 58.200 0.009 0.000 1.036 65 S CB 0.485 63.692 63.200 0.011 0.000 0.919 65 S HN 0.741 nan 8.310 nan 0.000 0.515 66 L N 3.074 124.310 121.223 0.021 0.000 2.452 66 L HA 0.378 4.718 4.340 0.000 0.000 0.267 66 L C -1.316 175.575 176.870 0.036 0.000 1.188 66 L CA -1.606 53.254 54.840 0.033 0.000 0.821 66 L CB -0.127 41.961 42.059 0.048 0.000 1.102 66 L HN 0.638 nan 8.230 nan 0.000 0.470 67 P HA 0.161 nan 4.420 nan 0.000 0.282 67 P C -1.032 176.293 177.300 0.041 0.000 1.287 67 P CA -0.892 62.228 63.100 0.034 0.000 0.792 67 P CB 0.648 32.367 31.700 0.031 0.000 1.163 68 R N 0.761 121.277 120.500 0.027 0.000 2.570 68 R HA 0.305 4.645 4.340 0.000 0.000 0.277 68 R C -0.488 175.830 176.300 0.031 0.000 1.039 68 R CA 0.389 56.499 56.100 0.017 0.000 1.065 68 R CB -0.066 30.234 30.300 -0.001 0.000 0.964 68 R HN 0.456 nan 8.270 nan 0.000 0.428 69 M N 3.853 123.470 119.600 0.027 0.000 2.484 69 M HA 0.312 4.792 4.480 0.000 0.000 0.289 69 M C -1.376 174.867 176.300 -0.095 0.000 1.206 69 M CA -1.097 54.243 55.300 0.068 0.000 0.892 69 M CB 2.731 35.489 32.600 0.263 0.000 1.712 69 M HN 0.274 nan 8.290 nan 0.000 0.462 70 V N 3.284 123.166 119.914 -0.053 0.000 2.409 70 V HA 0.658 4.778 4.120 0.000 0.000 0.291 70 V C -1.386 174.675 176.094 -0.056 0.000 1.020 70 V CA -0.516 61.682 62.300 -0.169 0.000 0.848 70 V CB 0.998 32.776 31.823 -0.075 0.000 0.990 70 V HN 0.811 nan 8.190 nan 0.000 0.430 71 Y N 3.346 123.648 120.300 0.004 0.000 2.592 71 Y HA 0.816 5.367 4.550 0.000 0.000 0.334 71 Y C -2.930 172.969 175.900 -0.001 0.000 1.136 71 Y CA -3.208 54.893 58.100 0.001 0.000 1.042 71 Y CB 0.045 38.508 38.460 0.005 0.000 1.325 71 Y HN 0.456 nan 8.280 nan 0.000 0.457 72 P HA 0.095 nan 4.420 nan 0.000 0.267 72 P C -0.858 176.547 177.300 0.176 0.000 1.200 72 P CA -0.355 62.816 63.100 0.118 0.000 0.772 72 P CB 0.656 32.404 31.700 0.081 0.000 0.855 73 Q N 1.123 120.979 119.800 0.093 0.000 2.340 73 Q HA 0.215 4.555 4.340 0.000 0.000 0.249 73 Q C -0.691 175.358 176.000 0.081 0.000 0.957 73 Q CA -0.189 55.672 55.803 0.097 0.000 0.882 73 Q CB 0.499 29.263 28.738 0.044 0.000 1.235 73 Q HN 0.417 nan 8.270 nan 0.000 0.439 74 S N 3.081 118.830 115.700 0.082 0.000 2.475 74 S HA 0.240 4.711 4.470 0.000 0.000 0.281 74 S C -0.813 173.808 174.600 0.035 0.000 1.198 74 S CA -0.609 57.621 58.200 0.049 0.000 1.063 74 S CB 0.778 64.004 63.200 0.045 0.000 0.972 74 S HN 0.409 nan 8.310 nan 0.000 0.486 75 K N 2.404 122.817 120.400 0.021 0.000 2.349 75 K HA 0.176 4.497 4.320 0.000 0.000 0.288 75 K C 0.797 177.405 176.600 0.014 0.000 1.058 75 K CA -0.339 55.958 56.287 0.015 0.000 0.953 75 K CB 0.799 33.304 32.500 0.008 0.000 0.997 75 K HN 0.323 nan 8.250 nan 0.000 0.477 76 V N 3.842 123.765 119.914 0.015 0.000 2.490 76 V HA -0.199 3.921 4.120 0.000 0.000 0.250 76 V C 1.472 177.571 176.094 0.009 0.000 1.061 76 V CA 1.537 63.846 62.300 0.014 0.000 1.064 76 V CB -0.361 31.472 31.823 0.015 0.000 0.670 76 V HN 0.664 nan 8.190 nan 0.000 0.461 77 L N -0.128 121.099 121.223 0.007 0.000 2.783 77 L HA 0.221 4.561 4.340 0.000 0.000 0.236 77 L C 0.045 176.915 176.870 -0.000 0.000 1.225 77 L CA 0.196 55.038 54.840 0.003 0.000 1.026 77 L CB -0.250 41.810 42.059 0.003 0.000 1.314 77 L HN 0.211 nan 8.230 nan 0.000 0.489 78 T N -0.138 114.415 114.554 -0.001 0.000 2.949 78 T HA 0.381 4.731 4.350 0.000 0.000 0.300 78 T C -2.402 172.293 174.700 -0.008 0.000 0.988 78 T CA -1.049 61.047 62.100 -0.006 0.000 0.993 78 T CB 2.154 71.018 68.868 -0.007 0.000 0.984 78 T HN -0.147 nan 8.240 nan 0.000 0.442 79 P HA 0.267 nan 4.420 nan 0.000 0.272 79 P C 0.531 177.816 177.300 -0.025 0.000 1.223 79 P CA -0.507 62.582 63.100 -0.018 0.000 0.784 79 P CB 0.616 32.300 31.700 -0.025 0.000 0.923 80 C N 1.461 120.746 119.300 -0.025 0.000 2.485 80 C HA 0.120 4.580 4.460 0.000 0.000 0.278 80 C C 0.644 175.600 174.990 -0.057 0.000 1.356 80 C CA 0.535 59.533 59.018 -0.033 0.000 1.747 80 C CB -0.821 26.907 27.740 -0.020 0.000 2.001 80 C HN 0.391 nan 8.230 nan 0.000 0.501 81 R N 0.555 121.011 120.500 -0.074 0.000 2.514 81 R HA 0.225 4.565 4.340 0.000 0.000 0.296 81 R C -0.040 176.187 176.300 -0.122 0.000 1.012 81 R CA -0.136 55.888 56.100 -0.126 0.000 0.897 81 R CB 1.379 31.555 30.300 -0.207 0.000 1.184 81 R HN 0.375 nan 8.270 nan 0.000 0.440 82 K N -0.415 119.918 120.400 -0.112 0.000 2.358 82 K HA 0.077 4.397 4.320 0.000 0.000 0.200 82 K C 0.400 176.936 176.600 -0.105 0.000 1.030 82 K CA 0.389 56.622 56.287 -0.089 0.000 1.097 82 K CB 0.383 32.846 32.500 -0.061 0.000 0.862 82 K HN 0.354 nan 8.250 nan 0.000 0.534 83 D N 0.245 120.549 120.400 -0.159 0.000 2.407 83 D HA 0.025 4.666 4.640 0.000 0.000 0.208 83 D C 0.458 176.615 176.300 -0.238 0.000 1.083 83 D CA 0.038 53.938 54.000 -0.166 0.000 0.844 83 D CB 0.121 40.822 40.800 -0.165 0.000 0.967 83 D HN 0.123 nan 8.370 nan 0.000 0.506 84 V N -2.621 117.091 119.914 -0.338 0.000 3.159 84 V HA 0.548 4.668 4.120 0.000 0.000 0.308 84 V C -1.015 174.933 176.094 -0.242 0.000 1.190 84 V CA -1.510 60.532 62.300 -0.428 0.000 1.037 84 V CB 2.125 33.226 31.823 -1.202 0.000 1.060 84 V HN -0.020 nan 8.190 nan 0.000 0.437 85 L N 3.155 124.350 121.223 -0.047 0.000 2.313 85 L HA 0.592 4.932 4.340 0.000 0.000 0.282 85 L C 0.811 177.782 176.870 0.169 0.000 1.092 85 L CA 0.722 55.611 54.840 0.083 0.000 0.831 85 L CB 1.462 43.632 42.059 0.185 0.000 1.159 85 L HN 0.941 nan 8.230 nan 0.000 0.442 86 V N 3.572 123.553 119.914 0.111 0.000 3.483 86 V HA 0.423 4.543 4.120 0.000 0.000 0.301 86 V C 0.105 176.265 176.094 0.110 0.000 1.389 86 V CA 0.155 62.566 62.300 0.185 0.000 1.101 86 V CB 0.246 32.145 31.823 0.126 0.000 0.971 86 V HN 0.506 nan 8.190 nan 0.000 0.434 87 V N 1.118 121.065 119.914 0.055 0.000 2.891 87 V HA 0.660 4.781 4.120 0.000 0.000 0.304 87 V C 0.117 176.161 176.094 -0.084 0.000 1.171 87 V CA 0.523 62.810 62.300 -0.022 0.000 0.943 87 V CB 2.393 34.208 31.823 -0.014 0.000 1.037 87 V HN 0.673 nan 8.190 nan 0.000 0.427 88 T N 3.735 118.132 114.554 -0.261 0.000 2.788 88 T HA 0.490 4.840 4.350 0.000 0.000 0.280 88 T C -1.939 172.510 174.700 -0.417 0.000 0.984 88 T CA -1.208 60.608 62.100 -0.473 0.000 0.972 88 T CB 1.293 69.381 68.868 -1.299 0.000 1.039 88 T HN 0.517 nan 8.240 nan 0.000 0.530 89 P HA 0.071 nan 4.420 nan 0.000 0.225 89 P C 0.375 177.741 177.300 0.110 0.000 1.148 89 P CA 0.690 63.779 63.100 -0.018 0.000 0.779 89 P CB -0.154 31.629 31.700 0.138 0.000 0.780 90 W N -1.794 119.577 121.300 0.119 0.000 3.194 90 W HA 0.503 5.163 4.660 0.000 0.000 0.408 90 W C -0.272 176.301 176.519 0.091 0.000 1.072 90 W CA -0.540 56.861 57.345 0.093 0.000 1.953 90 W CB -0.989 28.527 29.460 0.092 0.000 1.091 90 W HN -0.321 nan 8.180 nan 0.000 0.699 91 L N 0.426 121.613 121.223 -0.059 0.000 3.865 91 L HA -0.261 4.079 4.340 0.000 0.000 0.408 91 L C 0.619 177.470 176.870 -0.031 0.000 1.209 91 L CA 0.559 55.380 54.840 -0.031 0.000 0.940 91 L CB -2.184 39.910 42.059 0.057 0.000 1.971 91 L HN 0.394 nan 8.230 nan 0.000 0.899 92 A N 0.554 123.270 122.820 -0.174 0.000 2.301 92 A HA 0.779 5.100 4.320 0.000 0.000 0.312 92 A C -1.878 175.660 177.584 -0.077 0.000 1.182 92 A CA -1.244 50.774 52.037 -0.032 0.000 0.826 92 A CB 0.604 19.665 19.000 0.102 0.000 1.134 92 A HN 0.091 nan 8.150 nan 0.000 0.501 93 P HA 0.285 nan 4.420 nan 0.000 0.274 93 P C -0.802 176.473 177.300 -0.042 0.000 1.231 93 P CA 0.109 63.201 63.100 -0.013 0.000 0.790 93 P CB 0.813 32.521 31.700 0.013 0.000 0.951 94 I N 2.083 122.648 120.570 -0.008 0.000 2.328 94 I HA 0.152 4.322 4.170 0.000 0.000 0.287 94 I C 0.162 176.257 176.117 -0.037 0.000 1.012 94 I CA -1.168 60.089 61.300 -0.071 0.000 1.195 94 I CB 1.653 39.666 38.000 0.022 0.000 1.350 94 I HN -0.004 nan 8.210 nan 0.000 0.464 95 V N 6.315 126.106 119.914 -0.205 0.000 2.397 95 V HA 0.060 4.180 4.120 0.000 0.000 0.262 95 V C -0.562 175.490 176.094 -0.071 0.000 1.047 95 V CA -0.018 62.221 62.300 -0.101 0.000 1.003 95 V CB -0.815 30.828 31.823 -0.301 0.000 1.037 95 V HN 0.565 nan 8.190 nan 0.000 0.480 96 W N 1.988 123.405 121.300 0.196 0.000 2.781 96 W HA 0.580 5.240 4.660 0.000 0.000 0.345 96 W C 0.162 176.782 176.519 0.168 0.000 1.085 96 W CA -1.017 56.420 57.345 0.153 0.000 1.198 96 W CB 1.142 30.627 29.460 0.041 0.000 1.423 96 W HN 0.428 nan 8.180 nan 0.000 0.532 97 E N 0.671 121.066 120.200 0.325 0.000 2.415 97 E HA 0.377 4.727 4.350 0.000 0.000 0.263 97 E C 1.014 177.581 176.600 -0.056 0.000 0.995 97 E CA 1.917 58.339 56.400 0.035 0.000 0.915 97 E CB 0.463 30.176 29.700 0.021 0.000 0.951 97 E HN 0.669 nan 8.360 nan 0.000 0.449 98 G N 2.799 111.431 108.800 -0.280 0.000 2.259 98 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 98 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 98 G C 1.049 175.863 174.900 -0.144 0.000 1.001 98 G CA 0.693 45.678 45.100 -0.192 0.000 0.627 98 G HN 0.812 nan 8.290 nan 0.000 0.501 99 T N -0.950 113.571 114.554 -0.056 0.000 3.043 99 T HA 0.502 4.852 4.350 0.000 0.000 0.263 99 T C 0.822 175.596 174.700 0.123 0.000 1.094 99 T CA 1.162 63.315 62.100 0.088 0.000 1.127 99 T CB -0.239 68.779 68.868 0.250 0.000 0.905 99 T HN 1.347 nan 8.240 nan 0.000 0.490 100 F N -0.082 119.875 119.950 0.012 0.000 2.577 100 F HA 0.715 5.242 4.527 0.000 0.000 0.318 100 F C -0.737 175.035 175.800 -0.047 0.000 1.065 100 F CA -1.966 56.024 58.000 -0.018 0.000 0.929 100 F CB 1.076 40.070 39.000 -0.010 0.000 1.237 100 F HN -0.217 nan 8.300 nan 0.000 0.468 101 N N 2.784 121.540 118.700 0.094 0.000 2.485 101 N HA 0.151 4.891 4.740 0.000 0.000 0.243 101 N C 0.338 175.919 175.510 0.120 0.000 0.987 101 N CA -0.326 52.710 53.050 -0.023 0.000 0.940 101 N CB 1.266 39.652 38.487 -0.168 0.000 1.122 101 N HN 0.920 nan 8.380 nan 0.000 0.509 102 I N 3.246 123.922 120.570 0.176 0.000 2.567 102 I HA -0.159 4.012 4.170 0.000 0.000 0.257 102 I C 1.214 177.393 176.117 0.103 0.000 1.184 102 I CA 1.272 62.693 61.300 0.202 0.000 1.451 102 I CB 0.039 38.113 38.000 0.124 0.000 1.089 102 I HN 0.492 nan 8.210 nan 0.000 0.441 103 D N 0.304 120.732 120.400 0.046 0.000 2.117 103 D HA -0.129 4.511 4.640 0.000 0.000 0.198 103 D C 2.328 178.655 176.300 0.046 0.000 0.982 103 D CA 1.531 55.558 54.000 0.045 0.000 0.828 103 D CB -0.097 40.723 40.800 0.033 0.000 0.967 103 D HN 0.392 nan 8.370 nan 0.000 0.464 104 I N 0.728 121.295 120.570 -0.006 0.000 2.202 104 I HA -0.211 3.959 4.170 0.000 0.000 0.242 104 I C 2.457 178.614 176.117 0.065 0.000 1.091 104 I CA 0.674 61.968 61.300 -0.010 0.000 1.368 104 I CB -0.185 37.746 38.000 -0.116 0.000 1.058 104 I HN -0.055 nan 8.210 nan 0.000 0.410 105 L N 0.402 121.688 121.223 0.105 0.000 2.046 105 L HA -0.207 4.133 4.340 0.000 0.000 0.208 105 L C 2.334 179.375 176.870 0.286 0.000 1.077 105 L CA 1.161 56.120 54.840 0.198 0.000 0.747 105 L CB -0.821 41.325 42.059 0.146 0.000 0.896 105 L HN 0.314 nan 8.230 nan 0.000 0.432 106 N N -0.176 118.655 118.700 0.218 0.000 2.120 106 N HA -0.179 4.561 4.740 0.000 0.000 0.188 106 N C 1.815 177.479 175.510 0.257 0.000 1.024 106 N CA 1.095 54.319 53.050 0.290 0.000 0.852 106 N CB -0.134 38.476 38.487 0.204 0.000 1.003 106 N HN 0.305 nan 8.380 nan 0.000 0.424 107 E N 1.329 121.621 120.200 0.153 0.000 2.038 107 E HA -0.169 4.181 4.350 0.000 0.000 0.195 107 E C 1.966 178.621 176.600 0.091 0.000 1.000 107 E CA 0.961 57.422 56.400 0.102 0.000 0.803 107 E CB -0.257 29.487 29.700 0.073 0.000 0.750 107 E HN 0.516 nan 8.360 nan 0.000 0.448 108 Q N -0.596 119.244 119.800 0.066 0.000 2.061 108 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 108 Q C 2.159 178.079 176.000 -0.132 0.000 0.984 108 Q CA 1.554 57.317 55.803 -0.067 0.000 0.846 108 Q CB -0.268 28.370 28.738 -0.167 0.000 0.902 108 Q HN 0.248 nan 8.270 nan 0.000 0.421 109 F N -0.054 119.929 119.950 0.054 0.000 2.367 109 F HA -0.053 4.474 4.527 0.000 0.000 0.298 109 F C 2.395 178.281 175.800 0.142 0.000 1.094 109 F CA 0.566 58.603 58.000 0.061 0.000 1.409 109 F CB 0.107 39.065 39.000 -0.070 0.000 1.064 109 F HN -0.076 nan 8.300 nan 0.000 0.528 110 R N 0.366 121.058 120.500 0.321 0.000 2.090 110 R HA -0.000 4.340 4.340 0.000 0.000 0.228 110 R C 2.185 178.548 176.300 0.104 0.000 1.110 110 R CA 0.846 57.061 56.100 0.191 0.000 0.973 110 R CB -1.066 29.278 30.300 0.074 0.000 0.869 110 R HN 0.334 nan 8.270 nan 0.000 0.440 111 L N 0.772 122.038 121.223 0.071 0.000 2.353 111 L HA -0.121 4.219 4.340 0.000 0.000 0.220 111 L C 2.157 179.044 176.870 0.030 0.000 1.133 111 L CA 0.977 55.837 54.840 0.034 0.000 0.798 111 L CB -0.189 41.878 42.059 0.013 0.000 0.922 111 L HN 0.117 nan 8.230 nan 0.000 0.445 112 Q N -0.183 119.643 119.800 0.043 0.000 2.356 112 Q HA 0.029 4.369 4.340 0.000 0.000 0.205 112 Q C 0.003 176.054 176.000 0.085 0.000 0.901 112 Q CA 0.006 55.835 55.803 0.043 0.000 0.938 112 Q CB 0.472 29.220 28.738 0.016 0.000 1.081 112 Q HN 0.467 nan 8.270 nan 0.000 0.517 113 N N 1.441 120.204 118.700 0.105 0.000 2.738 113 N HA -0.121 4.619 4.740 0.000 0.000 0.249 113 N C -0.853 174.743 175.510 0.143 0.000 1.047 113 N CA 0.899 54.013 53.050 0.106 0.000 0.707 113 N CB -1.641 36.887 38.487 0.068 0.000 0.937 113 N HN 0.135 nan 8.380 nan 0.000 0.545 114 T N 1.073 115.755 114.554 0.214 0.000 2.916 114 T HA 0.195 4.545 4.350 0.000 0.000 0.303 114 T C 0.808 175.625 174.700 0.194 0.000 1.025 114 T CA 0.385 62.638 62.100 0.254 0.000 1.142 114 T CB 0.892 69.983 68.868 0.371 0.000 0.947 114 T HN 0.082 nan 8.240 nan 0.000 0.544 115 T N 4.024 118.687 114.554 0.182 0.000 2.792 115 T HA 0.552 4.903 4.350 0.000 0.000 0.280 115 T C -0.223 174.575 174.700 0.164 0.000 0.990 115 T CA -0.532 61.654 62.100 0.144 0.000 0.960 115 T CB 0.509 69.461 68.868 0.140 0.000 0.939 115 T HN 0.306 nan 8.240 nan 0.000 0.439 116 I N 2.519 123.151 120.570 0.104 0.000 2.378 116 I HA 0.549 4.720 4.170 0.000 0.000 0.291 116 I C 0.845 177.061 176.117 0.165 0.000 0.992 116 I CA -0.360 61.009 61.300 0.116 0.000 1.154 116 I CB 1.601 39.575 38.000 -0.044 0.000 1.315 116 I HN 0.698 nan 8.210 nan 0.000 0.448 117 G N 5.727 114.643 108.800 0.194 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 -1.347 173.677 174.900 0.206 0.000 1.126 117 G CA -0.377 44.878 45.100 0.257 0.000 0.865 117 G HN 0.456 nan 8.290 nan 0.000 0.474 118 L N 2.733 124.095 121.223 0.232 0.000 2.343 118 L HA 0.642 4.982 4.340 0.000 0.000 0.278 118 L C 0.463 177.479 176.870 0.244 0.000 0.996 118 L CA -0.525 54.394 54.840 0.132 0.000 0.831 118 L CB 1.754 43.783 42.059 -0.049 0.000 1.232 118 L HN 0.610 nan 8.230 nan 0.000 0.413 119 T N 2.748 117.387 114.554 0.142 0.000 2.859 119 T HA 0.826 5.176 4.350 0.000 0.000 0.281 119 T C -0.340 174.434 174.700 0.124 0.000 1.005 119 T CA -0.417 61.808 62.100 0.208 0.000 1.025 119 T CB 1.513 70.483 68.868 0.169 0.000 0.977 119 T HN 0.828 nan 8.240 nan 0.000 0.458 120 V N -0.252 119.728 119.914 0.109 0.000 3.012 120 V HA 0.827 4.947 4.120 0.000 0.000 0.307 120 V C -1.619 174.475 176.094 -0.000 0.000 1.166 120 V CA -1.422 60.887 62.300 0.015 0.000 0.974 120 V CB 1.535 33.196 31.823 -0.270 0.000 1.040 120 V HN 0.821 nan 8.190 nan 0.000 0.428 121 F N 2.129 122.068 119.950 -0.018 0.000 2.458 121 F HA 0.888 5.415 4.527 0.000 0.000 0.336 121 F C 0.580 176.360 175.800 -0.035 0.000 1.114 121 F CA -0.350 57.664 58.000 0.022 0.000 0.987 121 F CB 2.265 41.227 39.000 -0.064 0.000 1.130 121 F HN 0.926 nan 8.300 nan 0.000 0.458 122 A N 4.770 127.682 122.820 0.154 0.000 2.815 122 A HA 0.716 5.036 4.320 0.000 0.000 0.318 122 A C -1.091 176.600 177.584 0.179 0.000 1.186 122 A CA -0.315 51.816 52.037 0.157 0.000 0.754 122 A CB -0.321 18.755 19.000 0.126 0.000 1.151 122 A HN 0.523 nan 8.150 nan 0.000 0.452 123 I N 1.504 122.188 120.570 0.189 0.000 2.607 123 I HA 0.470 4.640 4.170 0.000 0.000 0.305 123 I C 0.876 177.140 176.117 0.245 0.000 0.995 123 I CA 0.122 61.529 61.300 0.179 0.000 1.148 123 I CB 1.328 39.409 38.000 0.134 0.000 1.323 123 I HN 0.864 nan 8.210 nan 0.000 0.461 124 K N 2.717 123.221 120.400 0.174 0.000 1.779 124 K HA -0.298 4.023 4.320 0.000 0.000 0.128 124 K C 1.267 177.960 176.600 0.154 0.000 1.288 124 K CA 1.861 58.242 56.287 0.155 0.000 0.398 124 K CB -0.847 31.756 32.500 0.171 0.000 0.609 124 K HN 0.748 nan 8.250 nan 0.000 0.874 125 K N 1.423 121.899 120.400 0.127 0.000 2.362 125 K HA -0.135 4.185 4.320 0.000 0.000 0.200 125 K C 1.792 178.419 176.600 0.046 0.000 1.046 125 K CA 2.048 58.349 56.287 0.023 0.000 0.952 125 K CB -0.214 32.244 32.500 -0.069 0.000 0.753 125 K HN 0.516 nan 8.250 nan 0.000 0.466 126 Y N 2.140 122.563 120.300 0.204 0.000 2.639 126 Y HA -0.119 4.431 4.550 0.000 0.000 0.297 126 Y C 2.348 178.424 175.900 0.292 0.000 1.151 126 Y CA 0.814 59.133 58.100 0.364 0.000 1.335 126 Y CB -0.358 38.227 38.460 0.209 0.000 0.994 126 Y HN 0.032 nan 8.280 nan 0.000 0.548 127 V N -2.765 117.300 119.914 0.251 0.000 2.759 127 V HA -0.147 3.974 4.120 0.000 0.000 0.256 127 V C 2.170 178.313 176.094 0.081 0.000 1.080 127 V CA 1.402 63.792 62.300 0.150 0.000 1.101 127 V CB -1.175 30.701 31.823 0.088 0.000 0.698 127 V HN 0.275 nan 8.190 nan 0.000 0.477 128 A N -0.311 122.497 122.820 -0.020 0.000 2.172 128 A HA 0.108 4.429 4.320 0.000 0.000 0.216 128 A C 1.775 179.212 177.584 -0.244 0.000 1.154 128 A CA 1.430 53.353 52.037 -0.190 0.000 0.701 128 A CB -0.841 17.945 19.000 -0.357 0.000 0.789 128 A HN 0.622 nan 8.150 nan 0.000 0.465 129 F N -0.815 119.160 119.950 0.041 0.000 2.754 129 F HA 0.191 4.718 4.527 0.000 0.000 0.297 129 F C 1.749 177.616 175.800 0.112 0.000 1.122 129 F CA 0.077 58.118 58.000 0.069 0.000 1.400 129 F CB -0.174 38.874 39.000 0.080 0.000 1.117 129 F HN 0.086 nan 8.300 nan 0.000 0.587 130 L N 0.349 121.713 121.223 0.235 0.000 2.042 130 L HA -0.279 4.061 4.340 0.000 0.000 0.210 130 L C 2.629 179.613 176.870 0.189 0.000 1.076 130 L CA 1.601 56.558 54.840 0.194 0.000 0.749 130 L CB -0.565 41.556 42.059 0.103 0.000 0.893 130 L HN 0.118 nan 8.230 nan 0.000 0.432 131 K N 0.322 120.791 120.400 0.115 0.000 2.001 131 K HA -0.270 4.050 4.320 0.000 0.000 0.214 131 K C 2.170 178.838 176.600 0.113 0.000 1.050 131 K CA 1.890 58.225 56.287 0.079 0.000 0.934 131 K CB -0.266 32.257 32.500 0.039 0.000 0.718 131 K HN 0.070 nan 8.250 nan 0.000 0.443 132 L N 0.794 122.105 121.223 0.147 0.000 2.046 132 L HA -0.116 4.224 4.340 0.000 0.000 0.208 132 L C 2.080 179.086 176.870 0.227 0.000 1.077 132 L CA 1.575 56.514 54.840 0.166 0.000 0.747 132 L CB -0.724 41.439 42.059 0.173 0.000 0.896 132 L HN 0.303 nan 8.230 nan 0.000 0.432 133 F N -0.276 119.772 119.950 0.163 0.000 2.046 133 F HA -0.254 4.273 4.527 0.000 0.000 0.297 133 F C 2.096 178.007 175.800 0.185 0.000 1.123 133 F CA 2.117 60.251 58.000 0.222 0.000 1.199 133 F CB -0.378 38.738 39.000 0.193 0.000 0.972 133 F HN 0.040 nan 8.300 nan 0.000 0.474 134 L N -0.014 121.298 121.223 0.148 0.000 2.056 134 L HA -0.189 4.151 4.340 0.000 0.000 0.207 134 L C 2.410 179.201 176.870 -0.130 0.000 1.078 134 L CA 1.635 56.393 54.840 -0.137 0.000 0.749 134 L CB -0.836 41.122 42.059 -0.167 0.000 0.901 134 L HN 0.213 nan 8.230 nan 0.000 0.433 135 E N -0.183 120.001 120.200 -0.027 0.000 2.051 135 E HA -0.215 4.135 4.350 0.000 0.000 0.192 135 E C 2.149 178.750 176.600 0.001 0.000 0.991 135 E CA 1.972 58.365 56.400 -0.010 0.000 0.799 135 E CB -0.176 29.539 29.700 0.025 0.000 0.748 135 E HN 0.604 nan 8.360 nan 0.000 0.449 136 T N -0.851 113.739 114.554 0.061 0.000 2.904 136 T HA 0.044 4.395 4.350 0.000 0.000 0.267 136 T C 2.071 176.797 174.700 0.044 0.000 1.059 136 T CA 0.824 63.020 62.100 0.160 0.000 1.137 136 T CB -0.095 68.966 68.868 0.322 0.000 0.879 136 T HN 0.149 nan 8.240 nan 0.000 0.467 137 A N 1.887 124.588 122.820 -0.197 0.000 1.930 137 A HA -0.063 4.257 4.320 0.000 0.000 0.217 137 A C 2.425 179.885 177.584 -0.207 0.000 1.175 137 A CA 1.202 52.882 52.037 -0.596 0.000 0.627 137 A CB -0.504 18.145 19.000 -0.585 0.000 0.815 137 A HN 0.402 nan 8.150 nan 0.000 0.443 138 E N -0.276 119.879 120.200 -0.075 0.000 2.204 138 E HA -0.144 4.206 4.350 0.000 0.000 0.195 138 E C 1.783 178.325 176.600 -0.096 0.000 0.990 138 E CA 0.860 57.248 56.400 -0.020 0.000 0.821 138 E CB -0.084 29.609 29.700 -0.011 0.000 0.750 138 E HN 0.491 nan 8.360 nan 0.000 0.477 139 K N -0.198 120.098 120.400 -0.173 0.000 2.323 139 K HA -0.025 4.295 4.320 0.000 0.000 0.197 139 K C 0.707 177.001 176.600 -0.509 0.000 1.043 139 K CA 0.774 56.852 56.287 -0.347 0.000 0.997 139 K CB 0.254 32.483 32.500 -0.453 0.000 0.807 139 K HN 0.242 nan 8.250 nan 0.000 0.497 140 H N -2.788 116.241 119.070 -0.068 0.000 3.457 140 H HA 0.147 4.703 4.556 0.000 0.000 0.255 140 H C -0.778 174.442 175.328 -0.180 0.000 1.082 140 H CA -0.455 55.557 56.048 -0.060 0.000 1.189 140 H CB 0.618 30.424 29.762 0.073 0.000 1.511 140 H HN -0.084 nan 8.280 nan 0.000 0.527 141 F N 2.992 122.685 119.950 -0.428 0.000 2.371 141 F HA 0.230 4.758 4.527 0.000 0.000 0.363 141 F C 0.223 175.840 175.800 -0.305 0.000 1.122 141 F CA -1.004 56.695 58.000 -0.502 0.000 1.129 141 F CB 0.461 38.950 39.000 -0.851 0.000 1.173 141 F HN 0.056 nan 8.300 nan 0.000 0.489 142 M N 4.876 124.005 119.600 -0.785 0.000 2.333 142 M HA -0.188 4.293 4.480 0.000 0.000 0.199 142 M C -0.481 175.705 176.300 -0.191 0.000 0.376 142 M CA 0.346 55.287 55.300 -0.598 0.000 0.440 142 M CB -2.877 29.176 32.600 -0.911 0.000 1.506 142 M HN 0.170 nan 8.290 nan 0.000 0.889 143 V N 0.509 120.350 119.914 -0.122 0.000 2.493 143 V HA 0.355 4.475 4.120 0.000 0.000 0.292 143 V C 1.677 177.746 176.094 -0.042 0.000 1.016 143 V CA 1.560 63.825 62.300 -0.058 0.000 1.097 143 V CB 0.583 32.383 31.823 -0.038 0.000 0.947 143 V HN 0.945 nan 8.190 nan 0.000 0.479 144 G N 3.858 112.597 108.800 -0.101 0.000 2.238 144 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 144 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 144 G C -0.061 174.619 174.900 -0.367 0.000 0.996 144 G CA 0.037 45.006 45.100 -0.220 0.000 0.632 144 G HN 0.774 nan 8.290 nan 0.000 0.503 145 H N 0.037 119.050 119.070 -0.096 0.000 2.615 145 H HA 0.753 5.309 4.556 0.000 0.000 0.346 145 H C 0.576 175.849 175.328 -0.091 0.000 1.200 145 H CA -0.717 55.278 56.048 -0.089 0.000 1.264 145 H CB 0.702 30.382 29.762 -0.137 0.000 1.699 145 H HN 0.171 nan 8.280 nan 0.000 0.567 146 R N 0.940 121.485 120.500 0.075 0.000 2.347 146 R HA 0.349 4.689 4.340 0.000 0.000 0.304 146 R C -1.014 175.283 176.300 -0.004 0.000 1.072 146 R CA -0.266 55.847 56.100 0.022 0.000 0.980 146 R CB 0.499 30.826 30.300 0.046 0.000 0.986 146 R HN 0.199 nan 8.270 nan 0.000 0.448 147 V N 2.923 122.799 119.914 -0.063 0.000 2.656 147 V HA 0.231 4.351 4.120 0.000 0.000 0.307 147 V C -0.800 175.207 176.094 -0.146 0.000 1.051 147 V CA -0.775 61.450 62.300 -0.125 0.000 0.893 147 V CB 1.876 33.540 31.823 -0.264 0.000 0.999 147 V HN 0.780 nan 8.190 nan 0.000 0.426 148 H N 3.469 122.417 119.070 -0.203 0.000 2.800 148 H HA 0.538 5.094 4.556 0.000 0.000 0.322 148 H C -1.466 173.677 175.328 -0.310 0.000 0.979 148 H CA -0.560 55.340 56.048 -0.246 0.000 1.277 148 H CB 0.904 30.576 29.762 -0.150 0.000 1.484 148 H HN 0.625 nan 8.280 nan 0.000 0.512 149 Y N 3.877 124.204 120.300 0.044 0.000 2.304 149 Y HA 0.163 4.714 4.550 0.000 0.000 0.328 149 Y C -0.674 175.131 175.900 -0.159 0.000 1.123 149 Y CA -0.371 57.744 58.100 0.024 0.000 1.218 149 Y CB 0.687 39.174 38.460 0.045 0.000 1.207 149 Y HN 0.563 nan 8.280 nan 0.000 0.495 150 Y N 1.645 122.082 120.300 0.229 0.000 2.376 150 Y HA 0.471 5.021 4.550 0.000 0.000 0.326 150 Y C -0.724 175.114 175.900 -0.102 0.000 0.970 150 Y CA -1.067 57.035 58.100 0.004 0.000 1.248 150 Y CB 1.253 39.749 38.460 0.061 0.000 1.117 150 Y HN 0.252 nan 8.280 nan 0.000 0.476 151 V N 5.378 125.231 119.914 -0.103 0.000 2.311 151 V HA 0.279 4.400 4.120 0.000 0.000 0.275 151 V C -0.589 175.328 176.094 -0.295 0.000 1.022 151 V CA -0.800 61.428 62.300 -0.121 0.000 0.830 151 V CB -0.016 31.771 31.823 -0.060 0.000 1.012 151 V HN 0.467 nan 8.190 nan 0.000 0.452 152 F N 3.442 123.221 119.950 -0.286 0.000 2.404 152 F HA 0.612 5.139 4.527 0.000 0.000 0.358 152 F C 0.658 176.369 175.800 -0.148 0.000 1.120 152 F CA 0.080 57.893 58.000 -0.312 0.000 1.144 152 F CB 1.617 40.163 39.000 -0.757 0.000 1.133 152 F HN 0.442 nan 8.300 nan 0.000 0.495 153 T N 1.093 115.687 114.554 0.065 0.000 2.843 153 T HA 0.244 4.594 4.350 0.000 0.000 0.302 153 T C -0.058 174.690 174.700 0.080 0.000 1.232 153 T CA -0.746 61.404 62.100 0.083 0.000 1.009 153 T CB 1.281 70.179 68.868 0.049 0.000 1.254 153 T HN 0.614 nan 8.240 nan 0.000 0.504 154 D N 1.301 121.752 120.400 0.086 0.000 2.349 154 D HA 0.100 4.740 4.640 0.000 0.000 0.214 154 D C 0.232 176.563 176.300 0.052 0.000 1.063 154 D CA 0.122 54.164 54.000 0.071 0.000 0.847 154 D CB 0.310 41.157 40.800 0.079 0.000 0.933 154 D HN 0.551 nan 8.370 nan 0.000 0.513 155 Q N 0.312 120.140 119.800 0.047 0.000 3.300 155 Q HA 0.253 4.594 4.340 0.000 0.000 0.271 155 Q C -2.186 173.826 176.000 0.021 0.000 0.926 155 Q CA -1.532 54.291 55.803 0.034 0.000 0.788 155 Q CB 2.074 30.836 28.738 0.040 0.000 1.385 155 Q HN -0.047 nan 8.270 nan 0.000 0.424 156 P HA -0.247 nan 4.420 nan 0.000 0.216 156 P C 1.004 178.302 177.300 -0.003 0.000 1.153 156 P CA 1.477 64.576 63.100 -0.003 0.000 0.858 156 P CB 0.313 32.008 31.700 -0.007 0.000 0.789 157 A N -0.738 122.082 122.820 0.000 0.000 2.168 157 A HA 0.107 4.427 4.320 0.000 0.000 0.215 157 A C 2.068 179.652 177.584 -0.000 0.000 1.152 157 A CA 1.430 53.466 52.037 -0.001 0.000 0.716 157 A CB -1.172 17.828 19.000 -0.000 0.000 0.794 157 A HN 0.211 nan 8.150 nan 0.000 0.465 158 A N -0.670 122.153 122.820 0.005 0.000 2.238 158 A HA 0.424 4.744 4.320 0.000 0.000 0.210 158 A C 0.713 178.301 177.584 0.006 0.000 1.179 158 A CA 0.030 52.071 52.037 0.006 0.000 0.827 158 A CB -0.197 18.811 19.000 0.014 0.000 0.856 158 A HN 0.201 nan 8.150 nan 0.000 0.488 159 V N 2.624 122.540 119.914 0.003 0.000 2.485 159 V HA 0.131 4.252 4.120 0.000 0.000 0.287 159 V C -2.098 173.992 176.094 -0.006 0.000 1.022 159 V CA -1.042 61.258 62.300 -0.000 0.000 1.067 159 V CB 0.296 32.112 31.823 -0.011 0.000 0.967 159 V HN 0.314 nan 8.190 nan 0.000 0.479 160 P HA 0.205 nan 4.420 nan 0.000 0.269 160 P C -0.366 176.924 177.300 -0.017 0.000 1.209 160 P CA -0.591 62.504 63.100 -0.008 0.000 0.776 160 P CB 0.364 32.064 31.700 -0.000 0.000 0.876 161 R N 3.321 123.810 120.500 -0.017 0.000 2.308 161 R HA 0.261 4.602 4.340 0.000 0.000 0.325 161 R C -1.305 174.980 176.300 -0.025 0.000 1.161 161 R CA -0.302 55.785 56.100 -0.022 0.000 1.022 161 R CB -1.074 29.215 30.300 -0.018 0.000 1.091 161 R HN 0.195 nan 8.270 nan 0.000 0.497 162 V N 4.281 124.173 119.914 -0.037 0.000 2.481 162 V HA 0.329 4.449 4.120 0.000 0.000 0.286 162 V C 0.220 176.292 176.094 -0.037 0.000 1.042 162 V CA -0.607 61.668 62.300 -0.042 0.000 0.928 162 V CB 1.905 33.685 31.823 -0.071 0.000 0.986 162 V HN 0.743 nan 8.190 nan 0.000 0.462 163 T N 6.860 121.398 114.554 -0.026 0.000 2.814 163 T HA 0.474 4.825 4.350 0.000 0.000 0.297 163 T C -0.166 174.527 174.700 -0.012 0.000 0.956 163 T CA -0.001 62.088 62.100 -0.018 0.000 1.123 163 T CB 0.014 68.873 68.868 -0.014 0.000 0.902 163 T HN 0.336 nan 8.240 nan 0.000 0.528 164 L N 2.474 123.697 121.223 -0.000 0.000 2.325 164 L HA 0.634 4.974 4.340 0.000 0.000 0.278 164 L C 1.223 178.102 176.870 0.015 0.000 1.023 164 L CA -1.206 53.651 54.840 0.027 0.000 0.811 164 L CB 1.229 43.324 42.059 0.059 0.000 1.249 164 L HN 0.694 nan 8.230 nan 0.000 0.431 165 G N 0.268 109.080 108.800 0.019 0.000 2.634 165 G HA2 0.197 4.157 3.960 0.000 0.000 0.255 165 G HA3 0.197 4.157 3.960 0.000 0.000 0.255 165 G C -0.036 174.860 174.900 -0.007 0.000 1.205 165 G CA -0.231 44.868 45.100 -0.002 0.000 0.884 165 G HN 0.523 nan 8.290 nan 0.000 0.549 166 T N -1.212 113.331 114.554 -0.017 0.000 2.932 166 T HA 0.396 4.747 4.350 0.000 0.000 0.312 166 T C 1.633 176.316 174.700 -0.028 0.000 1.071 166 T CA 1.715 63.802 62.100 -0.022 0.000 1.128 166 T CB 0.063 68.917 68.868 -0.024 0.000 0.984 166 T HN 2.030 nan 8.240 nan 0.000 0.549 167 G N 3.589 112.370 108.800 -0.032 0.000 2.162 167 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 167 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 167 G C 0.079 174.950 174.900 -0.048 0.000 0.976 167 G CA 0.406 45.484 45.100 -0.036 0.000 0.655 167 G HN 0.856 nan 8.290 nan 0.000 0.533 168 R N 0.247 120.720 120.500 -0.045 0.000 2.599 168 R HA 0.640 4.981 4.340 0.000 0.000 0.295 168 R C 0.125 176.393 176.300 -0.053 0.000 0.963 168 R CA -0.651 55.418 56.100 -0.051 0.000 0.883 168 R CB 1.460 31.766 30.300 0.009 0.000 1.171 168 R HN 0.574 nan 8.270 nan 0.000 0.450 169 Q N 2.062 121.786 119.800 -0.126 0.000 2.495 169 Q HA 0.657 4.998 4.340 0.000 0.000 0.287 169 Q C -1.544 174.402 176.000 -0.090 0.000 1.078 169 Q CA -1.228 54.468 55.803 -0.179 0.000 0.793 169 Q CB 2.236 30.734 28.738 -0.400 0.000 1.459 169 Q HN 0.390 nan 8.270 nan 0.000 0.422 170 L N 0.311 121.495 121.223 -0.064 0.000 2.410 170 L HA 0.646 4.986 4.340 0.000 0.000 0.270 170 L C -1.546 175.301 176.870 -0.038 0.000 0.983 170 L CA -0.049 54.809 54.840 0.030 0.000 0.822 170 L CB 2.637 44.717 42.059 0.034 0.000 1.285 170 L HN 0.746 nan 8.230 nan 0.000 0.409 171 S N 3.366 119.049 115.700 -0.028 0.000 2.473 171 S HA 0.718 5.188 4.470 0.000 0.000 0.307 171 S C -0.885 173.662 174.600 -0.090 0.000 1.094 171 S CA -0.547 57.632 58.200 -0.034 0.000 1.070 171 S CB 1.780 64.987 63.200 0.013 0.000 1.019 171 S HN 0.444 nan 8.310 nan 0.000 0.480 172 V N 4.976 124.836 119.914 -0.090 0.000 2.370 172 V HA 0.418 4.538 4.120 0.000 0.000 0.279 172 V C -0.761 175.234 176.094 -0.166 0.000 1.029 172 V CA -0.671 61.555 62.300 -0.123 0.000 0.870 172 V CB 1.009 32.788 31.823 -0.074 0.000 0.984 172 V HN 0.624 nan 8.190 nan 0.000 0.451 173 L N 4.513 125.562 121.223 -0.291 0.000 2.298 173 L HA 0.527 4.867 4.340 0.000 0.000 0.284 173 L C 0.154 176.942 176.870 -0.137 0.000 1.013 173 L CA -0.183 54.482 54.840 -0.292 0.000 0.824 173 L CB 1.369 43.033 42.059 -0.658 0.000 1.221 173 L HN 0.760 nan 8.230 nan 0.000 0.418 174 E N 2.840 123.012 120.200 -0.046 0.000 2.313 174 E HA 0.495 4.845 4.350 0.000 0.000 0.276 174 E C -0.622 176.016 176.600 0.064 0.000 1.031 174 E CA -0.465 55.943 56.400 0.012 0.000 0.857 174 E CB 1.554 31.258 29.700 0.008 0.000 1.040 174 E HN 0.452 nan 8.360 nan 0.000 0.408 197 E N 1.397 121.502 120.200 -0.159 0.000 2.279 197 E HA -0.275 4.075 4.350 0.000 0.000 0.205 197 E C 2.239 178.801 176.600 -0.063 0.000 1.028 197 E CA 1.976 58.322 56.400 -0.091 0.000 0.830 197 E CB -0.079 29.621 29.700 -0.001 0.000 0.736 197 E HN 0.867 nan 8.360 nan 0.000 0.478 198 R N 1.102 121.558 120.500 -0.073 0.000 2.096 198 R HA -0.159 4.181 4.340 0.000 0.000 0.235 198 R C 2.027 178.303 176.300 -0.040 0.000 1.127 198 R CA 1.736 57.812 56.100 -0.039 0.000 0.968 198 R CB -0.587 29.691 30.300 -0.036 0.000 0.861 198 R HN 0.303 nan 8.270 nan 0.000 0.440 199 R N -0.075 120.358 120.500 -0.112 0.000 2.092 199 R HA -0.045 4.296 4.340 0.000 0.000 0.231 199 R C 2.152 178.445 176.300 -0.012 0.000 1.119 199 R CA 1.375 57.420 56.100 -0.091 0.000 0.970 199 R CB -0.918 29.284 30.300 -0.164 0.000 0.864 199 R HN 0.222 nan 8.270 nan 0.000 0.440 200 F N 1.831 121.720 119.950 -0.101 0.000 2.095 200 F HA -0.140 4.387 4.527 0.000 0.000 0.298 200 F C 2.331 178.090 175.800 -0.068 0.000 1.104 200 F CA 0.776 58.691 58.000 -0.142 0.000 1.232 200 F CB -0.168 38.722 39.000 -0.183 0.000 0.987 200 F HN -0.090 nan 8.300 nan 0.000 0.475 201 L N -0.871 120.442 121.223 0.150 0.000 2.187 201 L HA -0.240 4.100 4.340 0.000 0.000 0.213 201 L C 2.435 179.339 176.870 0.057 0.000 1.100 201 L CA 1.347 56.228 54.840 0.069 0.000 0.765 201 L CB -0.529 41.553 42.059 0.039 0.000 0.904 201 L HN 0.115 nan 8.230 nan 0.000 0.437 202 S N -1.031 114.710 115.700 0.068 0.000 2.503 202 S HA -0.011 4.459 4.470 0.000 0.000 0.217 202 S C 1.589 176.246 174.600 0.095 0.000 0.999 202 S CA 0.267 58.505 58.200 0.064 0.000 0.914 202 S CB 0.172 63.401 63.200 0.047 0.000 0.782 202 S HN 0.475 nan 8.310 nan 0.000 0.520 203 E N 0.438 120.722 120.200 0.139 0.000 2.372 203 E HA 0.185 4.535 4.350 0.000 0.000 0.201 203 E C 0.288 177.012 176.600 0.206 0.000 0.938 203 E CA 0.292 56.810 56.400 0.196 0.000 0.944 203 E CB 1.242 31.105 29.700 0.271 0.000 0.937 203 E HN 0.504 nan 8.360 nan 0.000 0.495 204 V N -1.803 118.211 119.914 0.167 0.000 3.130 204 V HA 0.347 4.467 4.120 0.000 0.000 0.310 204 V C -0.303 175.820 176.094 0.048 0.000 1.158 204 V CA -0.863 61.519 62.300 0.136 0.000 1.029 204 V CB 2.267 34.184 31.823 0.158 0.000 1.057 204 V HN -0.203 nan 8.190 nan 0.000 0.436 205 D N -0.289 120.131 120.400 0.034 0.000 2.323 205 D HA 0.184 4.824 4.640 0.000 0.000 0.218 205 D C -0.418 175.654 176.300 -0.379 0.000 0.973 205 D CA 1.605 55.518 54.000 -0.144 0.000 0.890 205 D CB 0.427 41.188 40.800 -0.065 0.000 1.011 205 D HN 0.647 nan 8.370 nan 0.000 0.499 206 Y N -0.257 120.061 120.300 0.029 0.000 2.545 206 Y HA 0.505 5.056 4.550 0.000 0.000 0.348 206 Y C -0.241 175.639 175.900 -0.033 0.000 1.002 206 Y CA -0.840 57.266 58.100 0.011 0.000 1.039 206 Y CB 2.172 40.655 38.460 0.038 0.000 1.271 206 Y HN -0.335 nan 8.280 nan 0.000 0.467 207 L N 2.774 124.043 121.223 0.077 0.000 2.362 207 L HA 0.740 5.081 4.340 0.000 0.000 0.275 207 L C -1.285 175.567 176.870 -0.030 0.000 0.998 207 L CA -1.085 53.701 54.840 -0.089 0.000 0.820 207 L CB 1.917 43.778 42.059 -0.330 0.000 1.270 207 L HN 0.353 nan 8.230 nan 0.000 0.415 208 V N 1.816 121.726 119.914 -0.006 0.000 2.444 208 V HA 0.368 4.489 4.120 0.000 0.000 0.294 208 V C -0.569 175.408 176.094 -0.195 0.000 1.022 208 V CA -0.606 61.709 62.300 0.024 0.000 0.850 208 V CB 1.696 33.672 31.823 0.255 0.000 0.992 208 V HN 0.826 nan 8.190 nan 0.000 0.426 209 C N 5.582 124.610 119.300 -0.452 0.000 2.301 209 C HA 0.868 5.329 4.460 0.000 0.000 0.323 209 C C 0.200 174.934 174.990 -0.427 0.000 1.265 209 C CA -0.829 57.880 59.018 -0.514 0.000 1.503 209 C CB 0.249 27.426 27.740 -0.938 0.000 2.195 209 C HN 0.816 nan 8.230 nan 0.000 0.477 210 V N -0.323 119.451 119.914 -0.234 0.000 3.160 210 V HA 0.695 4.815 4.120 0.000 0.000 0.310 210 V C -1.081 174.985 176.094 -0.045 0.000 1.181 210 V CA -0.533 61.673 62.300 -0.156 0.000 1.047 210 V CB 1.815 33.466 31.823 -0.286 0.000 1.068 210 V HN 0.636 nan 8.190 nan 0.000 0.441 211 D N 0.513 120.919 120.400 0.010 0.000 2.313 211 D HA 0.342 4.982 4.640 0.000 0.000 0.247 211 D C 0.681 176.885 176.300 -0.160 0.000 1.094 211 D CA 0.038 53.994 54.000 -0.073 0.000 0.925 211 D CB 2.269 43.021 40.800 -0.081 0.000 1.188 211 D HN 0.490 nan 8.370 nan 0.000 0.430 212 V N 1.243 120.995 119.914 -0.270 0.000 2.788 212 V HA -0.115 4.006 4.120 0.000 0.000 0.251 212 V C 0.458 176.424 176.094 -0.212 0.000 1.068 212 V CA 0.871 62.921 62.300 -0.417 0.000 1.090 212 V CB -0.199 31.462 31.823 -0.271 0.000 0.710 212 V HN 0.505 nan 8.190 nan 0.000 0.467 213 D N 1.133 121.317 120.400 -0.359 0.000 2.934 213 D HA 0.155 4.795 4.640 0.000 0.000 0.237 213 D C 0.096 176.187 176.300 -0.347 0.000 1.158 213 D CA 0.184 53.740 54.000 -0.740 0.000 0.971 213 D CB 0.002 40.017 40.800 -1.309 0.000 1.123 213 D HN 0.308 nan 8.370 nan 0.000 0.467 214 M N 0.440 119.965 119.600 -0.126 0.000 2.755 214 M HA 0.410 4.890 4.480 0.000 0.000 0.273 214 M C -0.651 175.632 176.300 -0.028 0.000 1.278 214 M CA -0.598 54.536 55.300 -0.276 0.000 0.819 214 M CB 2.459 34.568 32.600 -0.818 0.000 1.694 214 M HN 0.206 nan 8.290 nan 0.000 0.460 215 E N 0.342 120.411 120.200 -0.219 0.000 2.366 215 E HA 0.642 4.992 4.350 0.000 0.000 0.278 215 E C -1.909 174.678 176.600 -0.021 0.000 0.923 215 E CA -0.654 55.760 56.400 0.023 0.000 0.761 215 E CB 1.845 31.593 29.700 0.079 0.000 1.231 215 E HN 0.322 nan 8.360 nan 0.000 0.443 216 F N 1.387 121.446 119.950 0.183 0.000 2.396 216 F HA 0.420 4.948 4.527 0.001 0.000 0.343 216 F C 1.485 177.275 175.800 -0.016 0.000 1.104 216 F CA -0.366 57.747 58.000 0.188 0.000 1.161 216 F CB 1.295 40.411 39.000 0.193 0.000 1.146 216 F HN 0.503 nan 8.300 nan 0.000 0.522 217 R N -0.002 120.445 120.500 -0.088 0.000 2.453 217 R HA 0.181 4.521 4.340 0.000 0.000 0.233 217 R C -0.532 175.402 176.300 -0.609 0.000 0.895 217 R CA -0.032 55.909 56.100 -0.264 0.000 1.028 217 R CB 0.628 30.852 30.300 -0.127 0.000 1.255 217 R HN 0.541 nan 8.270 nan 0.000 0.571 218 D N -0.976 119.061 120.400 -0.605 0.000 2.677 218 D HA 0.037 4.677 4.640 0.000 0.000 0.298 218 D C -1.409 174.870 176.300 -0.035 0.000 1.250 218 D CA -0.815 52.976 54.000 -0.347 0.000 0.888 218 D CB 1.157 41.896 40.800 -0.101 0.000 1.397 218 D HN -0.027 nan 8.370 nan 0.000 0.461 219 H N -0.139 118.990 119.070 0.100 0.000 3.167 219 H HA 0.289 4.845 4.556 0.000 0.000 0.306 219 H C -0.818 174.601 175.328 0.152 0.000 0.965 219 H CA 0.817 56.967 56.048 0.170 0.000 1.408 219 H CB 0.254 30.110 29.762 0.157 0.000 1.406 219 H HN -0.085 nan 8.280 nan 0.000 0.576 220 V N 6.363 126.089 119.914 -0.314 0.000 2.439 220 V HA 0.445 4.566 4.120 0.000 0.000 0.277 220 V C 0.678 176.457 176.094 -0.524 0.000 1.008 220 V CA 0.162 62.413 62.300 -0.083 0.000 0.846 220 V CB 1.160 33.233 31.823 0.416 0.000 1.031 220 V HN 1.041 nan 8.190 nan 0.000 0.441 221 G N 2.021 110.407 108.800 -0.691 0.000 3.217 221 G HA2 0.512 4.472 3.960 0.000 0.000 0.213 221 G HA3 0.512 4.472 3.960 0.000 0.000 0.213 221 G C 1.004 175.560 174.900 -0.573 0.000 1.294 221 G CA 0.217 44.951 45.100 -0.610 0.000 0.987 221 G HN 0.797 nan 8.290 nan 0.000 0.584 222 V N -0.381 119.145 119.914 -0.647 0.000 3.186 222 V HA -0.052 4.068 4.120 0.000 0.000 0.270 222 V C 2.172 177.736 176.094 -0.883 0.000 1.149 222 V CA 2.278 63.983 62.300 -0.992 0.000 1.160 222 V CB -0.708 30.341 31.823 -1.290 0.000 0.758 222 V HN 0.731 nan 8.190 nan 0.000 0.516 223 E N 2.683 122.494 120.200 -0.648 0.000 2.333 223 E HA -0.234 4.116 4.350 0.000 0.000 0.198 223 E C 1.978 178.169 176.600 -0.680 0.000 1.007 223 E CA 2.019 58.002 56.400 -0.695 0.000 0.845 223 E CB -0.610 28.351 29.700 -1.232 0.000 0.766 223 E HN 0.886 nan 8.360 nan 0.000 0.507 224 I N -1.537 118.580 120.570 -0.755 0.000 3.226 224 I HA 0.144 4.315 4.170 0.000 0.000 0.277 224 I C 0.873 176.526 176.117 -0.774 0.000 1.243 224 I CA -0.278 60.481 61.300 -0.902 0.000 1.459 224 I CB -0.088 37.250 38.000 -1.103 0.000 1.093 224 I HN -0.169 nan 8.210 nan 0.000 0.453 225 L N 2.269 123.060 121.223 -0.720 0.000 2.455 225 L HA 0.336 4.676 4.340 0.000 0.000 0.272 225 L C 0.297 177.014 176.870 -0.254 0.000 1.174 225 L CA 0.558 54.992 54.840 -0.677 0.000 0.869 225 L CB 0.566 41.831 42.059 -1.324 0.000 1.130 225 L HN 0.294 nan 8.230 nan 0.000 0.474 226 T N 2.130 116.713 114.554 0.049 0.000 2.686 226 T HA 0.241 4.592 4.350 0.000 0.000 0.308 226 T C -2.363 172.577 174.700 0.399 0.000 1.667 226 T CA -0.709 61.545 62.100 0.256 0.000 0.987 226 T CB 1.444 70.415 68.868 0.171 0.000 1.652 226 T HN 0.181 nan 8.240 nan 0.000 0.496 227 P HA 0.148 nan 4.420 nan 0.000 0.215 227 P C -0.286 177.120 177.300 0.177 0.000 1.153 227 P CA 0.751 63.983 63.100 0.220 0.000 0.853 227 P CB 0.167 31.956 31.700 0.148 0.000 0.788 228 L N -1.302 120.027 121.223 0.176 0.000 2.562 228 L HA 0.489 4.829 4.340 0.000 0.000 0.266 228 L C -1.553 175.404 176.870 0.145 0.000 0.949 228 L CA -1.157 53.739 54.840 0.095 0.000 0.879 228 L CB 0.973 43.074 42.059 0.070 0.000 1.278 228 L HN -0.156 nan 8.230 nan 0.000 0.404 229 F N 2.405 122.386 119.950 0.053 0.000 2.588 229 F HA 1.030 5.557 4.527 0.000 0.000 0.314 229 F C -0.029 175.761 175.800 -0.017 0.000 1.069 229 F CA -0.625 57.372 58.000 -0.005 0.000 0.931 229 F CB 1.608 40.562 39.000 -0.077 0.000 1.260 229 F HN 0.613 nan 8.300 nan 0.000 0.465 230 G N 0.211 109.112 108.800 0.168 0.000 2.600 230 G HA2 0.613 4.573 3.960 0.000 0.000 0.303 230 G HA3 0.613 4.573 3.960 0.000 0.000 0.303 230 G C -1.753 173.305 174.900 0.263 0.000 1.253 230 G CA -1.098 44.036 45.100 0.057 0.000 0.974 230 G HN 0.768 nan 8.290 nan 0.000 0.483 231 T N 1.103 115.830 114.554 0.287 0.000 2.824 231 T HA 0.407 4.757 4.350 0.000 0.000 0.282 231 T C 0.189 175.003 174.700 0.190 0.000 0.993 231 T CA -0.342 61.830 62.100 0.121 0.000 0.967 231 T CB 1.305 70.162 68.868 -0.018 0.000 0.960 231 T HN 0.337 nan 8.240 nan 0.000 0.441 232 L N 3.447 124.701 121.223 0.051 0.000 2.477 232 L HA 0.176 4.516 4.340 0.000 0.000 0.272 232 L C 0.894 177.890 176.870 0.211 0.000 1.157 232 L CA -0.392 54.489 54.840 0.069 0.000 0.889 232 L CB -0.148 41.899 42.059 -0.021 0.000 1.158 232 L HN 0.715 nan 8.230 nan 0.000 0.473 233 H N 6.425 125.611 119.070 0.193 0.000 3.004 233 H HA 0.021 4.577 4.556 0.000 0.000 0.316 233 H C -1.329 174.206 175.328 0.343 0.000 1.014 233 H CA -1.053 55.163 56.048 0.279 0.000 1.454 233 H CB 1.079 31.099 29.762 0.430 0.000 1.472 233 H HN 0.372 nan 8.280 nan 0.000 0.571 234 P HA -0.117 nan 4.420 nan 0.000 0.221 234 P C 1.014 178.459 177.300 0.241 0.000 1.145 234 P CA 1.566 64.850 63.100 0.307 0.000 0.795 234 P CB 0.200 31.781 31.700 -0.199 0.000 0.775 235 G N -2.142 106.842 108.800 0.308 0.000 2.939 235 G HA2 0.043 4.004 3.960 0.000 0.000 0.210 235 G HA3 0.043 4.004 3.960 0.000 0.000 0.210 235 G C 0.530 174.977 174.900 -0.754 0.000 1.160 235 G CA -0.001 44.917 45.100 -0.302 0.000 0.770 235 G HN 0.205 nan 8.290 nan 0.000 0.543 236 F N -0.964 119.024 119.950 0.064 0.000 2.899 236 F HA 0.191 4.719 4.527 0.000 0.000 0.337 236 F C 1.555 177.441 175.800 0.144 0.000 1.129 236 F CA -1.335 56.666 58.000 0.001 0.000 1.128 236 F CB -0.163 38.754 39.000 -0.138 0.000 1.154 236 F HN 0.205 nan 8.300 nan 0.000 0.531 237 Y N -0.636 119.881 120.300 0.361 0.000 2.403 237 Y HA 0.144 4.694 4.550 0.000 0.000 0.291 237 Y C 1.774 177.893 175.900 0.365 0.000 1.143 237 Y CA 1.203 59.524 58.100 0.370 0.000 1.257 237 Y CB -1.052 37.617 38.460 0.348 0.000 0.984 237 Y HN 0.022 nan 8.280 nan 0.000 0.550 238 G N -0.190 108.500 108.800 -0.183 0.000 3.233 238 G HA2 0.192 4.152 3.960 0.000 0.000 0.234 238 G HA3 0.192 4.152 3.960 0.000 0.000 0.234 238 G C -0.096 174.825 174.900 0.035 0.000 1.137 238 G CA -0.113 44.961 45.100 -0.043 0.000 0.763 238 G HN 0.278 nan 8.290 nan 0.000 0.549 239 S N 0.279 116.058 115.700 0.130 0.000 2.632 239 S HA 0.526 4.996 4.470 0.000 0.000 0.271 239 S C 0.461 175.030 174.600 -0.052 0.000 1.260 239 S CA -0.453 57.801 58.200 0.091 0.000 1.010 239 S CB 1.593 64.931 63.200 0.229 0.000 0.965 239 S HN 0.191 nan 8.310 nan 0.000 0.534 240 S N 1.059 116.646 115.700 -0.189 0.000 2.603 240 S HA 0.109 4.579 4.470 0.000 0.000 0.268 240 S C 1.694 175.827 174.600 -0.779 0.000 1.317 240 S CA -0.750 57.251 58.200 -0.331 0.000 1.012 240 S CB 0.585 63.661 63.200 -0.207 0.000 0.926 240 S HN 0.766 nan 8.310 nan 0.000 0.539 241 R N 1.407 121.368 120.500 -0.898 0.000 2.120 241 R HA -0.134 4.206 4.340 0.000 0.000 0.234 241 R C 0.984 176.868 176.300 -0.695 0.000 1.123 241 R CA 1.668 56.998 56.100 -1.283 0.000 0.975 241 R CB -0.499 29.476 30.300 -0.542 0.000 0.866 241 R HN 0.505 nan 8.270 nan 0.000 0.446 242 E N 1.501 121.473 120.200 -0.379 0.000 2.204 242 E HA -0.112 4.239 4.350 0.000 0.000 0.195 242 E C 1.902 178.392 176.600 -0.183 0.000 0.990 242 E CA 1.479 57.760 56.400 -0.198 0.000 0.821 242 E CB -0.143 29.482 29.700 -0.125 0.000 0.750 242 E HN 0.575 nan 8.360 nan 0.000 0.477 243 A N 0.408 123.083 122.820 -0.242 0.000 2.132 243 A HA 0.101 4.421 4.320 0.000 0.000 0.213 243 A C 0.513 178.028 177.584 -0.116 0.000 1.154 243 A CA -0.298 51.666 52.037 -0.120 0.000 0.753 243 A CB -0.362 18.607 19.000 -0.051 0.000 0.826 243 A HN 0.183 nan 8.150 nan 0.000 0.469 244 F N 1.347 121.051 119.950 -0.409 0.000 2.629 244 F HA 0.007 4.535 4.527 0.000 0.000 0.377 244 F C 1.533 176.855 175.800 -0.797 0.000 1.101 244 F CA 0.439 57.931 58.000 -0.845 0.000 1.301 244 F CB 0.692 39.030 39.000 -1.103 0.000 1.062 244 F HN 0.184 nan 8.300 nan 0.000 0.583 245 T N 1.245 115.239 114.554 -0.934 0.000 3.467 245 T HA 0.182 4.533 4.350 0.000 0.000 0.232 245 T C -0.082 174.628 174.700 0.017 0.000 0.876 245 T CA -0.359 61.497 62.100 -0.406 0.000 0.939 245 T CB -1.117 67.522 68.868 -0.381 0.000 1.165 245 T HN 0.358 nan 8.240 nan 0.000 0.615 246 Y N 0.845 121.204 120.300 0.098 0.000 2.335 246 Y HA 0.257 4.808 4.550 0.000 0.000 0.348 246 Y C 1.155 177.131 175.900 0.126 0.000 1.280 246 Y CA -1.291 56.921 58.100 0.187 0.000 1.504 246 Y CB 0.461 39.001 38.460 0.133 0.000 1.366 246 Y HN 0.240 nan 8.280 nan 0.000 0.621 247 E N 1.109 121.469 120.200 0.266 0.000 2.290 247 E HA 0.070 4.420 4.350 0.000 0.000 0.277 247 E C -0.136 176.593 176.600 0.216 0.000 1.035 247 E CA -0.188 56.304 56.400 0.153 0.000 0.873 247 E CB 0.600 30.327 29.700 0.045 0.000 1.029 247 E HN 0.374 nan 8.360 nan 0.000 0.419 248 R N 3.734 124.363 120.500 0.214 0.000 2.397 248 R HA 0.207 4.547 4.340 0.000 0.000 0.241 248 R C -0.083 176.396 176.300 0.298 0.000 0.914 248 R CA -0.045 56.242 56.100 0.311 0.000 1.071 248 R CB 0.060 30.475 30.300 0.193 0.000 1.116 248 R HN 0.401 nan 8.270 nan 0.000 0.524 249 R N 1.296 121.877 120.500 0.135 0.000 2.221 249 R HA 0.184 4.524 4.340 0.000 0.000 0.327 249 R C -1.724 174.384 176.300 -0.320 0.000 1.033 249 R CA -1.695 54.357 56.100 -0.081 0.000 0.887 249 R CB 0.907 31.172 30.300 -0.058 0.000 1.057 249 R HN -0.189 nan 8.270 nan 0.000 0.455 250 P HA -0.154 nan 4.420 nan 0.000 0.221 250 P C 0.468 177.555 177.300 -0.355 0.000 1.145 250 P CA 1.026 63.561 63.100 -0.942 0.000 0.795 250 P CB 0.377 31.638 31.700 -0.731 0.000 0.775 251 Q N -1.144 118.527 119.800 -0.216 0.000 2.369 251 Q HA 0.017 4.358 4.340 0.000 0.000 0.206 251 Q C 1.000 176.967 176.000 -0.055 0.000 0.963 251 Q CA 0.584 56.321 55.803 -0.109 0.000 0.894 251 Q CB -0.477 28.210 28.738 -0.084 0.000 0.965 251 Q HN 0.114 nan 8.270 nan 0.000 0.475 252 S N -0.298 115.378 115.700 -0.039 0.000 2.554 252 S HA 0.079 4.549 4.470 0.000 0.000 0.278 252 S C 0.824 175.451 174.600 0.046 0.000 1.242 252 S CA -0.637 57.569 58.200 0.010 0.000 1.051 252 S CB 0.828 64.028 63.200 0.000 0.000 0.986 252 S HN 0.097 nan 8.310 nan 0.000 0.502 253 Q N 2.695 122.535 119.800 0.066 0.000 2.364 253 Q HA 0.011 4.351 4.340 0.000 0.000 0.207 253 Q C 1.748 177.767 176.000 0.031 0.000 0.970 253 Q CA 1.255 57.107 55.803 0.082 0.000 0.888 253 Q CB -0.464 28.358 28.738 0.139 0.000 0.951 253 Q HN 0.793 nan 8.270 nan 0.000 0.469 254 A N -0.300 122.454 122.820 -0.109 0.000 2.275 254 A HA -0.012 4.308 4.320 0.000 0.000 0.212 254 A C 0.342 177.876 177.584 -0.084 0.000 1.201 254 A CA -0.488 51.403 52.037 -0.244 0.000 0.843 254 A CB -0.420 18.175 19.000 -0.674 0.000 0.873 254 A HN 0.273 nan 8.150 nan 0.000 0.492 255 Y N 0.869 121.102 120.300 -0.112 0.000 2.810 255 Y HA 0.279 4.829 4.550 0.000 0.000 0.332 255 Y C -0.327 175.523 175.900 -0.084 0.000 1.243 255 Y CA 0.021 58.079 58.100 -0.070 0.000 1.537 255 Y CB -0.022 38.411 38.460 -0.046 0.000 1.265 255 Y HN 0.220 nan 8.280 nan 0.000 0.572 256 I N 9.442 129.603 120.570 -0.683 0.000 2.534 256 I HA 0.258 4.428 4.170 0.000 0.000 0.286 256 I C -2.356 173.357 176.117 -0.673 0.000 1.094 256 I CA -2.173 58.709 61.300 -0.696 0.000 1.055 256 I CB 2.143 39.801 38.000 -0.570 0.000 1.225 256 I HN 0.506 nan 8.210 nan 0.000 0.435 257 P HA 0.082 nan 4.420 nan 0.000 0.272 257 P C 0.154 177.418 177.300 -0.059 0.000 1.240 257 P CA -0.338 62.584 63.100 -0.297 0.000 0.791 257 P CB 1.078 32.680 31.700 -0.163 0.000 0.978 258 K N 1.058 121.469 120.400 0.017 0.000 2.211 258 K HA -0.151 4.169 4.320 0.000 0.000 0.204 258 K C 1.023 177.623 176.600 0.001 0.000 1.047 258 K CA 1.723 58.023 56.287 0.023 0.000 0.935 258 K CB -0.703 31.808 32.500 0.018 0.000 0.728 258 K HN 0.616 nan 8.250 nan 0.000 0.452 259 D N -0.085 120.312 120.400 -0.006 0.000 2.342 259 D HA 0.025 4.665 4.640 0.000 0.000 0.221 259 D C 0.051 176.346 176.300 -0.009 0.000 1.101 259 D CA -0.006 53.987 54.000 -0.013 0.000 0.837 259 D CB 0.041 40.835 40.800 -0.011 0.000 0.938 259 D HN 0.116 nan 8.370 nan 0.000 0.508 260 E N -0.334 119.868 120.200 0.002 0.000 2.281 260 E HA 0.630 4.980 4.350 0.000 0.000 0.262 260 E C -0.243 176.424 176.600 0.113 0.000 0.933 260 E CA -1.158 55.243 56.400 0.002 0.000 0.809 260 E CB 2.111 31.762 29.700 -0.081 0.000 1.242 260 E HN 0.190 nan 8.360 nan 0.000 0.418 261 G N 1.517 110.381 108.800 0.107 0.000 2.841 261 G HA2 -0.104 3.856 3.960 0.000 0.000 0.684 261 G HA3 -0.104 3.856 3.960 0.000 0.000 0.684 261 G C -0.530 174.505 174.900 0.225 0.000 1.273 261 G CA -0.646 44.624 45.100 0.282 0.000 0.811 261 G HN 0.531 nan 8.290 nan 0.000 0.631 262 D N 0.244 120.754 120.400 0.184 0.000 2.468 262 D HA 0.275 4.915 4.640 0.000 0.000 0.243 262 D C 0.757 176.764 176.300 -0.487 0.000 0.994 262 D CA 1.326 55.235 54.000 -0.152 0.000 0.932 262 D CB 0.305 41.143 40.800 0.063 0.000 1.078 262 D HN 0.347 nan 8.370 nan 0.000 0.473 263 F N -1.290 118.794 119.950 0.223 0.000 2.692 263 F HA 0.346 4.873 4.527 0.000 0.000 0.320 263 F C -0.954 174.472 175.800 -0.624 0.000 1.123 263 F CA -1.351 56.553 58.000 -0.160 0.000 0.961 263 F CB 1.460 40.200 39.000 -0.434 0.000 1.383 263 F HN -0.293 nan 8.300 nan 0.000 0.483 264 Y N 1.828 121.582 120.300 -0.911 0.000 2.417 264 Y HA 0.505 5.055 4.550 0.000 0.000 0.336 264 Y C -1.294 174.405 175.900 -0.336 0.000 0.961 264 Y CA -1.244 56.355 58.100 -0.835 0.000 1.215 264 Y CB 0.100 37.762 38.460 -1.331 0.000 1.120 264 Y HN 0.386 nan 8.280 nan 0.000 0.499 265 Y N 4.801 124.866 120.300 -0.391 0.000 2.354 265 Y HA 0.431 4.982 4.550 0.001 0.000 0.322 265 Y C -0.193 175.567 175.900 -0.234 0.000 1.253 265 Y CA -0.862 57.133 58.100 -0.174 0.000 1.272 265 Y CB 0.814 39.241 38.460 -0.055 0.000 1.255 265 Y HN 0.388 nan 8.280 nan 0.000 0.500 266 L N 1.144 122.478 121.223 0.185 0.000 2.326 266 L HA 0.289 4.630 4.340 0.000 0.000 0.278 266 L C 1.357 178.337 176.870 0.183 0.000 1.092 266 L CA 0.053 54.997 54.840 0.173 0.000 0.810 266 L CB 1.005 43.174 42.059 0.183 0.000 1.153 266 L HN 1.012 nan 8.230 nan 0.000 0.439 267 G N 1.417 110.310 108.800 0.155 0.000 2.623 267 G HA2 -0.064 3.896 3.960 0.000 0.000 0.214 267 G HA3 -0.064 3.896 3.960 0.000 0.000 0.214 267 G C 1.165 176.238 174.900 0.288 0.000 1.138 267 G CA 0.526 45.726 45.100 0.168 0.000 0.794 267 G HN 0.837 nan 8.290 nan 0.000 0.535 268 G N -0.662 108.285 108.800 0.245 0.000 3.088 268 G HA2 0.343 4.303 3.960 0.000 0.000 0.212 268 G HA3 0.343 4.303 3.960 0.000 0.000 0.212 268 G C -0.270 174.822 174.900 0.319 0.000 1.173 268 G CA -0.384 44.851 45.100 0.225 0.000 0.779 268 G HN 0.314 nan 8.290 nan 0.000 0.540 269 F N 1.144 121.234 119.950 0.233 0.000 3.483 269 F HA 0.445 4.972 4.527 0.000 0.000 0.393 269 F C -1.428 174.535 175.800 0.271 0.000 1.240 269 F CA -1.640 56.478 58.000 0.198 0.000 1.320 269 F CB 0.749 39.898 39.000 0.248 0.000 1.965 269 F HN 0.048 nan 8.300 nan 0.000 0.715 270 F N 2.750 122.932 119.950 0.388 0.000 2.685 270 F HA 1.032 5.559 4.527 0.000 0.000 0.315 270 F C -0.419 175.065 175.800 -0.527 0.000 1.126 270 F CA -0.610 57.305 58.000 -0.141 0.000 0.950 270 F CB 1.585 40.468 39.000 -0.194 0.000 1.360 270 F HN 0.488 nan 8.300 nan 0.000 0.469 271 G N -0.864 107.215 108.800 -1.203 0.000 2.335 271 G HA2 0.677 4.637 3.960 0.000 0.000 0.291 271 G HA3 0.677 4.637 3.960 0.000 0.000 0.291 271 G C -0.745 173.719 174.900 -0.728 0.000 1.261 271 G CA 0.100 44.664 45.100 -0.893 0.000 0.871 271 G HN 2.261 nan 8.290 nan 0.000 0.491 272 G N -1.254 107.478 108.800 -0.113 0.000 2.332 272 G HA2 0.566 4.526 3.960 0.000 0.000 0.265 272 G HA3 0.566 4.526 3.960 0.000 0.000 0.265 272 G C 0.193 175.242 174.900 0.248 0.000 1.329 272 G CA 0.706 45.916 45.100 0.183 0.000 0.949 272 G HN 2.251 nan 8.290 nan 0.000 0.476 273 S N -0.466 115.319 115.700 0.142 0.000 2.584 273 S HA 0.398 4.868 4.470 0.000 0.000 0.270 273 S C 1.626 176.177 174.600 -0.082 0.000 1.346 273 S CA 0.300 58.445 58.200 -0.092 0.000 1.018 273 S CB 1.509 64.638 63.200 -0.118 0.000 0.899 273 S HN 1.460 nan 8.310 nan 0.000 0.542 274 V N 2.108 121.945 119.914 -0.129 0.000 2.332 274 V HA -0.241 3.879 4.120 0.000 0.000 0.248 274 V C 2.928 178.984 176.094 -0.062 0.000 1.055 274 V CA 2.433 64.671 62.300 -0.102 0.000 1.038 274 V CB -1.323 30.458 31.823 -0.071 0.000 0.651 274 V HN 1.037 nan 8.190 nan 0.000 0.450 275 Q N -0.331 119.437 119.800 -0.054 0.000 2.061 275 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 275 Q C 2.279 178.259 176.000 -0.033 0.000 0.984 275 Q CA 1.941 57.724 55.803 -0.034 0.000 0.846 275 Q CB -0.097 28.625 28.738 -0.028 0.000 0.902 275 Q HN 0.594 nan 8.270 nan 0.000 0.421 276 E N -0.205 119.978 120.200 -0.027 0.000 2.106 276 E HA -0.116 4.234 4.350 0.000 0.000 0.192 276 E C 2.160 178.723 176.600 -0.061 0.000 0.984 276 E CA 0.968 57.356 56.400 -0.020 0.000 0.806 276 E CB -0.127 29.582 29.700 0.015 0.000 0.750 276 E HN 0.265 nan 8.360 nan 0.000 0.458 277 V N 1.623 121.501 119.914 -0.060 0.000 2.358 277 V HA -0.252 3.868 4.120 0.000 0.000 0.246 277 V C 2.360 178.403 176.094 -0.086 0.000 1.047 277 V CA 1.687 63.952 62.300 -0.059 0.000 1.035 277 V CB -0.464 31.323 31.823 -0.061 0.000 0.658 277 V HN 0.268 nan 8.190 nan 0.000 0.452 278 Q N -0.539 119.219 119.800 -0.070 0.000 2.167 278 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 278 Q C 2.455 178.392 176.000 -0.105 0.000 0.970 278 Q CA 1.199 56.966 55.803 -0.060 0.000 0.855 278 Q CB -0.181 28.547 28.738 -0.016 0.000 0.911 278 Q HN 0.582 nan 8.270 nan 0.000 0.438 279 R N 0.523 120.953 120.500 -0.117 0.000 2.066 279 R HA -0.093 4.247 4.340 0.000 0.000 0.232 279 R C 2.388 178.491 176.300 -0.328 0.000 1.131 279 R CA 0.994 57.013 56.100 -0.136 0.000 0.955 279 R CB -0.358 29.904 30.300 -0.064 0.000 0.851 279 R HN 0.241 nan 8.270 nan 0.000 0.432 280 L N 0.894 121.792 121.223 -0.542 0.000 1.994 280 L HA -0.194 4.146 4.340 0.000 0.000 0.208 280 L C 2.413 178.881 176.870 -0.670 0.000 1.071 280 L CA 2.168 56.338 54.840 -1.117 0.000 0.745 280 L CB -0.570 40.906 42.059 -0.971 0.000 0.892 280 L HN 0.334 nan 8.230 nan 0.000 0.431 281 T N -2.728 111.601 114.554 -0.374 0.000 2.833 281 T HA -0.264 4.087 4.350 0.000 0.000 0.269 281 T C 1.969 176.570 174.700 -0.165 0.000 1.054 281 T CA 1.357 63.316 62.100 -0.236 0.000 1.135 281 T CB -0.474 68.326 68.868 -0.114 0.000 0.869 281 T HN 0.398 nan 8.240 nan 0.000 0.466 282 R N 1.339 121.751 120.500 -0.147 0.000 2.075 282 R HA 0.127 4.468 4.340 0.000 0.000 0.232 282 R C 2.720 178.991 176.300 -0.049 0.000 1.126 282 R CA 1.261 57.323 56.100 -0.063 0.000 0.963 282 R CB -0.747 29.521 30.300 -0.054 0.000 0.858 282 R HN 0.465 nan 8.270 nan 0.000 0.435 283 A N 0.217 122.964 122.820 -0.121 0.000 1.902 283 A HA -0.159 4.161 4.320 0.000 0.000 0.217 283 A C 2.400 179.948 177.584 -0.060 0.000 1.181 283 A CA 1.522 53.526 52.037 -0.056 0.000 0.623 283 A CB -0.851 18.150 19.000 0.001 0.000 0.818 283 A HN 0.590 nan 8.150 nan 0.000 0.443 284 C N -1.760 117.455 119.300 -0.143 0.000 2.435 284 C HA -0.022 4.438 4.460 0.000 0.000 0.279 284 C C 2.591 177.482 174.990 -0.165 0.000 1.321 284 C CA 1.143 60.075 59.018 -0.143 0.000 1.752 284 C CB -1.492 26.134 27.740 -0.190 0.000 1.959 284 C HN 0.826 nan 8.230 nan 0.000 0.500 285 H N 1.091 120.048 119.070 -0.189 0.000 2.357 285 H HA -0.104 4.452 4.556 0.000 0.000 0.301 285 H C 2.235 177.482 175.328 -0.136 0.000 1.082 285 H CA 1.818 57.768 56.048 -0.164 0.000 1.342 285 H CB -0.253 29.434 29.762 -0.125 0.000 1.389 285 H HN 0.508 nan 8.280 nan 0.000 0.511 286 Q N -0.436 119.266 119.800 -0.163 0.000 2.119 286 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 286 Q C 2.510 178.417 176.000 -0.156 0.000 0.972 286 Q CA 1.129 56.825 55.803 -0.178 0.000 0.847 286 Q CB -0.094 28.607 28.738 -0.062 0.000 0.903 286 Q HN 0.593 nan 8.270 nan 0.000 0.433 287 A N 0.792 123.543 122.820 -0.115 0.000 1.930 287 A HA -0.146 4.174 4.320 0.000 0.000 0.217 287 A C 2.034 179.537 177.584 -0.136 0.000 1.175 287 A CA 1.208 53.216 52.037 -0.047 0.000 0.627 287 A CB -0.403 18.662 19.000 0.108 0.000 0.815 287 A HN 0.275 nan 8.150 nan 0.000 0.443 288 M N -1.169 118.211 119.600 -0.366 0.000 2.254 288 M HA -0.055 4.425 4.480 0.000 0.000 0.265 288 M C 2.235 178.417 176.300 -0.197 0.000 1.066 288 M CA 1.224 56.308 55.300 -0.360 0.000 1.123 288 M CB -0.424 31.924 32.600 -0.421 0.000 1.388 288 M HN 0.415 nan 8.290 nan 0.000 0.425 289 M N -0.544 118.909 119.600 -0.245 0.000 2.200 289 M HA -0.125 4.356 4.480 0.000 0.000 0.265 289 M C 2.152 178.385 176.300 -0.111 0.000 1.066 289 M CA 1.084 56.264 55.300 -0.199 0.000 1.127 289 M CB -0.457 31.976 32.600 -0.279 0.000 1.379 289 M HN 0.109 nan 8.290 nan 0.000 0.420 290 V N 0.580 120.441 119.914 -0.090 0.000 2.343 290 V HA -0.265 3.855 4.120 0.000 0.000 0.247 290 V C 1.678 177.759 176.094 -0.021 0.000 1.051 290 V CA 1.979 64.253 62.300 -0.043 0.000 1.036 290 V CB -0.728 31.082 31.823 -0.021 0.000 0.654 290 V HN 0.362 nan 8.190 nan 0.000 0.451 291 D N -0.535 119.864 120.400 -0.002 0.000 2.097 291 D HA -0.202 4.439 4.640 0.000 0.000 0.195 291 D C 2.208 178.505 176.300 -0.005 0.000 0.989 291 D CA 1.518 55.530 54.000 0.020 0.000 0.827 291 D CB -0.243 40.605 40.800 0.079 0.000 0.966 291 D HN 0.521 nan 8.370 nan 0.000 0.456 292 Q N 0.136 119.922 119.800 -0.022 0.000 2.061 292 Q HA -0.188 4.153 4.340 0.000 0.000 0.204 292 Q C 2.000 177.986 176.000 -0.024 0.000 0.984 292 Q CA 1.809 57.598 55.803 -0.024 0.000 0.846 292 Q CB -0.146 28.568 28.738 -0.040 0.000 0.902 292 Q HN 0.238 nan 8.270 nan 0.000 0.421 293 A N 0.873 123.675 122.820 -0.030 0.000 1.972 293 A HA -0.150 4.170 4.320 0.000 0.000 0.219 293 A C 1.524 179.096 177.584 -0.020 0.000 1.169 293 A CA 1.494 53.516 52.037 -0.026 0.000 0.635 293 A CB -0.356 18.626 19.000 -0.030 0.000 0.810 293 A HN 0.461 nan 8.150 nan 0.000 0.446 294 N N -0.504 118.186 118.700 -0.018 0.000 2.322 294 N HA 0.145 4.885 4.740 0.000 0.000 0.194 294 N C 0.943 176.442 175.510 -0.017 0.000 1.126 294 N CA 0.869 53.909 53.050 -0.017 0.000 0.845 294 N CB 0.249 38.726 38.487 -0.016 0.000 0.976 294 N HN 0.591 nan 8.380 nan 0.000 0.475 295 G N 1.637 110.428 108.800 -0.016 0.000 2.246 295 G HA2 -0.270 3.690 3.960 0.000 0.000 0.273 295 G HA3 -0.270 3.690 3.960 0.000 0.000 0.273 295 G C -0.116 174.775 174.900 -0.016 0.000 1.055 295 G CA 0.327 45.418 45.100 -0.015 0.000 0.851 295 G HN 0.442 nan 8.290 nan 0.000 0.500 296 I N -1.241 119.321 120.570 -0.013 0.000 2.769 296 I HA 0.731 4.901 4.170 0.000 0.000 0.298 296 I C -1.289 174.824 176.117 -0.007 0.000 1.128 296 I CA -1.356 59.935 61.300 -0.016 0.000 1.031 296 I CB 2.159 40.147 38.000 -0.019 0.000 1.235 296 I HN 0.047 nan 8.210 nan 0.000 0.423 297 E N 5.684 125.868 120.200 -0.026 0.000 2.216 297 E HA 0.622 4.972 4.350 0.000 0.000 0.260 297 E C -0.767 175.768 176.600 -0.108 0.000 0.880 297 E CA -0.539 55.841 56.400 -0.035 0.000 0.765 297 E CB 1.830 31.510 29.700 -0.033 0.000 1.174 297 E HN 0.705 nan 8.360 nan 0.000 0.417 298 A N 3.797 126.578 122.820 -0.065 0.000 2.587 298 A HA 0.004 4.325 4.320 0.000 0.000 0.233 298 A C 1.549 178.947 177.584 -0.309 0.000 1.049 298 A CA 0.535 52.495 52.037 -0.128 0.000 0.754 298 A CB 0.360 19.305 19.000 -0.091 0.000 0.977 298 A HN 0.883 nan 8.150 nan 0.000 0.509 299 V N 2.220 121.984 119.914 -0.250 0.000 2.313 299 V HA -0.233 3.888 4.120 0.000 0.000 0.253 299 V C 1.121 176.794 176.094 -0.703 0.000 1.070 299 V CA 2.384 64.433 62.300 -0.419 0.000 1.057 299 V CB -0.370 31.307 31.823 -0.242 0.000 0.653 299 V HN 0.872 nan 8.190 nan 0.000 0.450 300 W N -0.888 120.354 121.300 -0.096 0.000 2.145 300 W HA 0.448 5.108 4.660 0.000 0.000 0.370 300 W C 1.138 177.763 176.519 0.176 0.000 0.850 300 W CA -0.053 57.342 57.345 0.083 0.000 2.615 300 W CB -0.100 29.469 29.460 0.182 0.000 1.376 300 W HN 0.558 nan 8.180 nan 0.000 0.654 301 H N -1.186 118.007 119.070 0.205 0.000 1.452 301 H HA -0.367 4.189 4.556 0.000 0.000 0.090 301 H C 1.522 177.015 175.328 0.275 0.000 0.988 301 H CA 1.680 57.848 56.048 0.201 0.000 1.901 301 H CB -1.074 28.764 29.762 0.126 0.000 2.257 301 H HN 0.048 nan 8.280 nan 0.000 0.961 302 D N 0.568 121.170 120.400 0.337 0.000 2.133 302 D HA -0.189 4.452 4.640 0.000 0.000 0.192 302 D C 2.065 178.471 176.300 0.176 0.000 1.001 302 D CA 1.744 55.856 54.000 0.186 0.000 0.844 302 D CB -0.492 40.349 40.800 0.068 0.000 0.944 302 D HN 0.627 nan 8.370 nan 0.000 0.447 303 E N 0.644 120.970 120.200 0.209 0.000 2.118 303 E HA -0.153 4.197 4.350 0.000 0.000 0.195 303 E C 1.994 178.674 176.600 0.134 0.000 0.992 303 E CA 1.128 57.618 56.400 0.151 0.000 0.804 303 E CB 0.158 29.986 29.700 0.212 0.000 0.741 303 E HN 0.012 nan 8.360 nan 0.000 0.458 304 S N -0.455 115.371 115.700 0.211 0.000 2.368 304 S HA -0.144 4.326 4.470 0.000 0.000 0.224 304 S C 1.574 176.148 174.600 -0.042 0.000 1.029 304 S CA 1.357 59.627 58.200 0.116 0.000 0.988 304 S CB -0.333 62.902 63.200 0.059 0.000 0.838 304 S HN 0.463 nan 8.310 nan 0.000 0.462 305 H N 0.779 119.871 119.070 0.038 0.000 2.428 305 H HA 0.171 4.727 4.556 0.000 0.000 0.296 305 H C 2.037 177.347 175.328 -0.029 0.000 1.062 305 H CA 0.954 57.002 56.048 0.000 0.000 1.350 305 H CB -0.202 29.550 29.762 -0.017 0.000 1.403 305 H HN 0.218 nan 8.280 nan 0.000 0.533 306 L N 0.253 121.492 121.223 0.028 0.000 2.083 306 L HA -0.177 4.163 4.340 0.000 0.000 0.209 306 L C 1.853 178.704 176.870 -0.032 0.000 1.083 306 L CA 1.342 56.123 54.840 -0.099 0.000 0.752 306 L CB -0.157 41.765 42.059 -0.228 0.000 0.899 306 L HN 0.295 nan 8.230 nan 0.000 0.433 307 N N 0.132 118.828 118.700 -0.006 0.000 2.188 307 N HA -0.221 4.519 4.740 0.000 0.000 0.184 307 N C 1.805 177.286 175.510 -0.049 0.000 1.018 307 N CA 1.252 54.324 53.050 0.036 0.000 0.858 307 N CB -0.003 38.511 38.487 0.045 0.000 0.989 307 N HN 0.250 nan 8.380 nan 0.000 0.426 308 K N 0.673 121.024 120.400 -0.082 0.000 2.057 308 K HA -0.122 4.198 4.320 0.000 0.000 0.206 308 K C 1.960 178.548 176.600 -0.019 0.000 1.050 308 K CA 0.964 57.185 56.287 -0.109 0.000 0.935 308 K CB -0.674 31.772 32.500 -0.089 0.000 0.715 308 K HN 0.160 nan 8.250 nan 0.000 0.439 309 Y N 0.635 120.900 120.300 -0.059 0.000 2.145 309 Y HA -0.080 4.470 4.550 0.000 0.000 0.286 309 Y C 1.525 177.431 175.900 0.010 0.000 1.145 309 Y CA 1.772 59.871 58.100 -0.002 0.000 1.148 309 Y CB -0.007 38.388 38.460 -0.107 0.000 0.981 309 Y HN -0.002 nan 8.280 nan 0.000 0.507 310 L N -0.412 120.822 121.223 0.018 0.000 2.376 310 L HA -0.131 4.209 4.340 0.000 0.000 0.219 310 L C 2.136 178.941 176.870 -0.107 0.000 1.133 310 L CA 0.394 55.164 54.840 -0.116 0.000 0.816 310 L CB -0.434 41.404 42.059 -0.370 0.000 0.933 310 L HN 0.334 nan 8.230 nan 0.000 0.449 311 L N -0.216 120.958 121.223 -0.082 0.000 2.044 311 L HA -0.080 4.260 4.340 0.000 0.000 0.205 311 L C 2.576 179.295 176.870 -0.251 0.000 1.075 311 L CA 1.651 56.419 54.840 -0.120 0.000 0.747 311 L CB -0.422 41.544 42.059 -0.155 0.000 0.903 311 L HN 0.057 nan 8.230 nan 0.000 0.435 312 R N -0.731 119.589 120.500 -0.301 0.000 2.240 312 R HA 0.111 4.451 4.340 0.000 0.000 0.203 312 R C -0.074 175.772 176.300 -0.757 0.000 1.011 312 R CA 0.402 56.215 56.100 -0.478 0.000 1.007 312 R CB -0.752 29.263 30.300 -0.474 0.000 0.911 312 R HN 0.519 nan 8.270 nan 0.000 0.468 313 H N 0.526 119.302 119.070 -0.490 0.000 2.854 313 H HA 0.242 4.798 4.556 0.000 0.000 0.275 313 H C -0.538 174.550 175.328 -0.400 0.000 1.198 313 H CA -0.720 55.043 56.048 -0.475 0.000 1.489 313 H CB 0.864 30.209 29.762 -0.695 0.000 1.519 313 H HN -0.349 nan 8.280 nan 0.000 0.503 314 K N 3.873 124.029 120.400 -0.407 0.000 2.484 314 K HA 0.071 4.391 4.320 0.000 0.000 0.280 314 K C -2.321 174.153 176.600 -0.210 0.000 1.013 314 K CA -1.403 54.515 56.287 -0.615 0.000 1.029 314 K CB 0.171 31.830 32.500 -1.401 0.000 0.902 314 K HN 0.465 nan 8.250 nan 0.000 0.481 315 P HA 0.031 nan 4.420 nan 0.000 0.271 315 P C 0.476 177.994 177.300 0.363 0.000 1.218 315 P CA -0.136 63.067 63.100 0.171 0.000 0.780 315 P CB 0.457 32.242 31.700 0.141 0.000 0.901 316 T N -0.982 113.731 114.554 0.265 0.000 3.085 316 T HA 0.099 4.449 4.350 0.000 0.000 0.263 316 T C 0.589 175.426 174.700 0.228 0.000 1.127 316 T CA 0.659 62.921 62.100 0.269 0.000 1.103 316 T CB -0.042 68.944 68.868 0.197 0.000 0.921 316 T HN 0.385 nan 8.240 nan 0.000 0.510 317 K N 0.169 120.699 120.400 0.217 0.000 2.546 317 K HA 0.614 4.934 4.320 0.000 0.000 0.264 317 K C -1.984 174.683 176.600 0.113 0.000 0.937 317 K CA -0.788 55.560 56.287 0.103 0.000 0.833 317 K CB 3.191 35.688 32.500 -0.005 0.000 1.378 317 K HN -0.107 nan 8.250 nan 0.000 0.432 318 V N 3.524 123.436 119.914 -0.004 0.000 2.531 318 V HA 0.415 4.535 4.120 0.000 0.000 0.301 318 V C -0.470 175.476 176.094 -0.248 0.000 1.034 318 V CA -0.931 61.351 62.300 -0.030 0.000 0.865 318 V CB 1.609 33.404 31.823 -0.047 0.000 0.995 318 V HN 0.561 nan 8.190 nan 0.000 0.424 319 L N 3.989 125.018 121.223 -0.323 0.000 2.312 319 L HA 0.504 4.845 4.340 0.000 0.000 0.281 319 L C 0.964 177.566 176.870 -0.447 0.000 1.070 319 L CA -0.135 54.371 54.840 -0.556 0.000 0.805 319 L CB 1.671 43.205 42.059 -0.874 0.000 1.174 319 L HN 0.837 nan 8.230 nan 0.000 0.434 320 S N 2.361 117.714 115.700 -0.579 0.000 2.617 320 S HA 0.232 4.702 4.470 0.000 0.000 0.259 320 S C -1.935 172.417 174.600 -0.413 0.000 1.301 320 S CA -1.026 56.635 58.200 -0.897 0.000 0.984 320 S CB 0.611 62.631 63.200 -1.967 0.000 0.954 320 S HN 0.448 nan 8.310 nan 0.000 0.572 321 P HA 0.016 nan 4.420 nan 0.000 0.231 321 P C 0.728 178.020 177.300 -0.014 0.000 1.158 321 P CA 0.765 63.852 63.100 -0.021 0.000 0.763 321 P CB -0.125 31.653 31.700 0.131 0.000 0.805 322 E N -1.412 118.655 120.200 -0.221 0.000 2.160 322 E HA -0.206 4.145 4.350 0.000 0.000 0.195 322 E C 1.019 177.448 176.600 -0.286 0.000 0.991 322 E CA 1.115 57.333 56.400 -0.302 0.000 0.810 322 E CB -0.539 28.941 29.700 -0.365 0.000 0.742 322 E HN 0.447 nan 8.360 nan 0.000 0.466 323 Y N -0.260 119.994 120.300 -0.077 0.000 2.561 323 Y HA 0.185 4.735 4.550 0.000 0.000 0.291 323 Y C 0.718 176.808 175.900 0.317 0.000 1.141 323 Y CA 0.390 58.507 58.100 0.029 0.000 1.303 323 Y CB 0.526 38.794 38.460 -0.322 0.000 1.015 323 Y HN -0.056 nan 8.280 nan 0.000 0.547 324 L N 0.358 121.783 121.223 0.336 0.000 2.680 324 L HA 0.223 4.563 4.340 0.000 0.000 0.260 324 L C -1.650 175.361 176.870 0.235 0.000 0.975 324 L CA -0.314 54.725 54.840 0.331 0.000 0.920 324 L CB 0.876 43.160 42.059 0.375 0.000 1.234 324 L HN 0.126 nan 8.230 nan 0.000 0.429 325 W N 4.264 125.508 121.300 -0.093 0.000 2.975 325 W HA 0.448 5.108 4.660 0.000 0.000 0.342 325 W C -1.550 174.884 176.519 -0.142 0.000 1.168 325 W CA -0.423 56.851 57.345 -0.118 0.000 1.141 325 W CB 2.293 31.656 29.460 -0.163 0.000 1.445 325 W HN 0.384 nan 8.180 nan 0.000 0.560 326 D N 2.913 122.903 120.400 -0.683 0.000 2.389 326 D HA 0.069 4.709 4.640 0.000 0.000 0.256 326 D C 0.614 176.688 176.300 -0.376 0.000 1.239 326 D CA -0.101 53.655 54.000 -0.407 0.000 0.925 326 D CB 1.503 42.079 40.800 -0.373 0.000 1.145 326 D HN 0.528 nan 8.370 nan 0.000 0.542 327 Q N 2.419 122.225 119.800 0.009 0.000 2.167 327 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 327 Q C 1.615 177.671 176.000 0.092 0.000 0.970 327 Q CA 1.296 57.213 55.803 0.191 0.000 0.855 327 Q CB 0.318 29.167 28.738 0.184 0.000 0.911 327 Q HN 0.596 nan 8.270 nan 0.000 0.438 328 Q N 0.088 119.899 119.800 0.018 0.000 2.124 328 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 328 Q C 1.966 177.961 176.000 -0.007 0.000 0.977 328 Q CA 1.274 57.086 55.803 0.016 0.000 0.850 328 Q CB -0.039 28.698 28.738 -0.001 0.000 0.901 328 Q HN 0.544 nan 8.270 nan 0.000 0.429 329 L N -0.379 120.803 121.223 -0.070 0.000 2.249 329 L HA 0.081 4.421 4.340 0.000 0.000 0.207 329 L C 1.304 178.115 176.870 -0.098 0.000 1.090 329 L CA 0.489 55.273 54.840 -0.094 0.000 0.802 329 L CB 0.332 42.303 42.059 -0.147 0.000 0.947 329 L HN 0.280 nan 8.230 nan 0.000 0.453 330 L N -1.045 120.104 121.223 -0.123 0.000 2.858 330 L HA 0.417 4.758 4.340 0.000 0.000 0.251 330 L C 1.145 178.201 176.870 0.309 0.000 1.149 330 L CA 0.229 55.056 54.840 -0.022 0.000 0.955 330 L CB 0.329 42.127 42.059 -0.435 0.000 1.289 330 L HN 0.347 nan 8.230 nan 0.000 0.542 331 G N 0.715 109.698 108.800 0.306 0.000 2.539 331 G HA2 -0.332 3.628 3.960 0.000 0.000 0.256 331 G HA3 -0.332 3.628 3.960 0.000 0.000 0.256 331 G C -1.093 174.147 174.900 0.567 0.000 1.233 331 G CA 0.135 45.460 45.100 0.376 0.000 0.936 331 G HN 0.187 nan 8.290 nan 0.000 0.571 332 W N 2.448 123.878 121.300 0.217 0.000 2.451 332 W HA 0.582 5.242 4.660 0.000 0.000 0.285 332 W C -2.354 174.176 176.519 0.019 0.000 1.024 332 W CA -2.286 55.096 57.345 0.063 0.000 1.421 332 W CB -0.180 29.288 29.460 0.013 0.000 1.319 332 W HN 0.565 nan 8.180 nan 0.000 0.366 333 P HA 0.235 nan 4.420 nan 0.000 0.269 333 P C 0.839 178.238 177.300 0.165 0.000 1.215 333 P CA 0.358 63.599 63.100 0.235 0.000 0.780 333 P CB 0.959 32.813 31.700 0.258 0.000 0.898 334 A N 1.849 124.718 122.820 0.082 0.000 1.978 334 A HA -0.158 4.163 4.320 0.000 0.000 0.220 334 A C 1.837 179.429 177.584 0.014 0.000 1.170 334 A CA 2.005 54.051 52.037 0.016 0.000 0.636 334 A CB -1.612 17.384 19.000 -0.007 0.000 0.810 334 A HN 0.531 nan 8.150 nan 0.000 0.448 335 V N -2.440 117.486 119.914 0.020 0.000 3.078 335 V HA 0.118 4.238 4.120 0.000 0.000 0.265 335 V C 0.778 176.878 176.094 0.011 0.000 1.122 335 V CA 0.736 63.008 62.300 -0.046 0.000 1.141 335 V CB -1.037 30.742 31.823 -0.073 0.000 0.735 335 V HN 0.350 nan 8.190 nan 0.000 0.498 336 L N 1.228 122.477 121.223 0.043 0.000 2.272 336 L HA 0.479 4.819 4.340 0.000 0.000 0.284 336 L C 1.431 178.428 176.870 0.213 0.000 1.045 336 L CA -0.290 54.567 54.840 0.029 0.000 0.842 336 L CB 1.144 43.018 42.059 -0.308 0.000 1.224 336 L HN 0.130 nan 8.230 nan 0.000 0.430 337 R N 1.610 122.200 120.500 0.150 0.000 2.200 337 R HA 0.113 4.453 4.340 0.000 0.000 0.208 337 R C -0.092 176.344 176.300 0.226 0.000 1.033 337 R CA 0.688 56.885 56.100 0.161 0.000 1.000 337 R CB 0.289 30.630 30.300 0.069 0.000 0.906 337 R HN 0.504 nan 8.270 nan 0.000 0.462 338 K N 0.512 120.975 120.400 0.106 0.000 2.527 338 K HA 0.399 4.719 4.320 0.000 0.000 0.260 338 K C -1.266 175.164 176.600 -0.284 0.000 0.937 338 K CA -0.598 55.688 56.287 -0.003 0.000 0.826 338 K CB 2.536 35.022 32.500 -0.023 0.000 1.359 338 K HN -0.127 nan 8.250 nan 0.000 0.434 339 L N 3.673 124.635 121.223 -0.435 0.000 2.324 339 L HA 0.430 4.770 4.340 0.000 0.000 0.274 339 L C 0.868 177.561 176.870 -0.295 0.000 1.012 339 L CA -0.477 54.051 54.840 -0.519 0.000 0.859 339 L CB 1.059 42.649 42.059 -0.782 0.000 1.224 339 L HN 0.544 nan 8.230 nan 0.000 0.429 340 R N 2.017 122.376 120.500 -0.235 0.000 2.090 340 R HA 0.132 4.472 4.340 0.000 0.000 0.219 340 R C -0.206 176.115 176.300 0.036 0.000 1.100 340 R CA 0.930 56.948 56.100 -0.137 0.000 0.991 340 R CB 0.332 30.473 30.300 -0.266 0.000 0.893 340 R HN 0.271 nan 8.270 nan 0.000 0.443 341 F N 1.622 121.475 119.950 -0.161 0.000 2.562 341 F HA 0.339 4.866 4.527 0.001 0.000 0.319 341 F C -0.724 175.003 175.800 -0.121 0.000 1.154 341 F CA -0.919 56.941 58.000 -0.233 0.000 0.931 341 F CB 1.746 40.630 39.000 -0.193 0.000 1.198 341 F HN -0.084 nan 8.300 nan 0.000 0.444 342 T N 2.345 116.641 114.554 -0.428 0.000 2.901 342 T HA 0.883 5.233 4.350 0.000 0.000 0.293 342 T C -0.450 174.007 174.700 -0.405 0.000 1.084 342 T CA -0.793 61.116 62.100 -0.319 0.000 1.008 342 T CB 1.477 70.263 68.868 -0.136 0.000 1.170 342 T HN 0.874 nan 8.240 nan 0.000 0.509 343 A N 1.267 123.921 122.820 -0.276 0.000 2.386 343 A HA 0.611 4.931 4.320 0.000 0.000 0.248 343 A C 0.689 178.191 177.584 -0.137 0.000 1.082 343 A CA -0.412 51.486 52.037 -0.232 0.000 0.789 343 A CB -0.255 18.635 19.000 -0.183 0.000 1.025 343 A HN 1.694 nan 8.150 nan 0.000 0.490 344 V N 1.394 121.256 119.914 -0.086 0.000 2.465 344 V HA 0.576 4.696 4.120 0.000 0.000 0.279 344 V C -1.413 174.703 176.094 0.036 0.000 1.045 344 V CA -1.501 60.809 62.300 0.016 0.000 0.938 344 V CB 0.213 32.119 31.823 0.138 0.000 0.986 344 V HN 0.924 nan 8.190 nan 0.000 0.467 345 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 31.718 31.700 0.029 0.000 0.726