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 2qdc_1_A DATA FIRST_RESID 45 DATA SEQUENCE TPREVTLHFL RTAGHPLTRW ALQRQPPSPK QLEEEFLKIP SNFVSPEDLD DATA SEQUENCE IPGHASKDRY KTILPNPQSR VCLGRAQSQE DGDYINANYI RGYDGKEKVY DATA SEQUENCE IATQGPMPNT VSDFWEMVWQ EEVSLIVMLT QLXXXXXXXV HYWPTEEETY DATA SEQUENCE GPFQIRIQDM KECPEYTVRQ LTIQYQEERR SVKHILFSAW PAHQTPESAG DATA SEQUENCE PLLRLVAEVE ESPETAAHPG PIVVHCSAGI GRTGCFIATR IGCQQLKARG DATA SEQUENCE EVDILGIVCQ LRLDRGGMIQ TAEQYQFLHH TLALYAGQLP E 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.705 174.700 0.008 0.000 1.109 45 T CA 0.000 62.102 62.100 0.004 0.000 1.349 45 T CB 0.000 68.870 68.868 0.003 0.000 0.612 46 P HA -0.075 nan 4.420 nan 0.000 0.218 46 P C 1.809 179.117 177.300 0.013 0.000 1.148 46 P CA 0.604 63.708 63.100 0.006 0.000 0.822 46 P CB 0.299 32.000 31.700 0.002 0.000 0.784 47 R N 0.375 120.886 120.500 0.017 0.000 2.062 47 R HA -0.083 4.256 4.340 -0.002 0.000 0.231 47 R C 2.212 178.533 176.300 0.036 0.000 1.136 47 R CA 1.520 57.634 56.100 0.024 0.000 0.948 47 R CB -1.212 29.102 30.300 0.022 0.000 0.845 47 R HN 0.104 nan 8.270 nan 0.000 0.430 48 E N -0.292 119.928 120.200 0.034 0.000 2.110 48 E HA -0.083 4.266 4.350 -0.002 0.000 0.193 48 E C 2.183 178.831 176.600 0.080 0.000 0.988 48 E CA 1.105 57.533 56.400 0.047 0.000 0.804 48 E CB -0.657 29.057 29.700 0.023 0.000 0.745 48 E HN 0.245 nan 8.360 nan 0.000 0.458 49 V N 1.118 121.071 119.914 0.064 0.000 2.287 49 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 49 V C 2.564 178.736 176.094 0.128 0.000 1.053 49 V CA 2.440 64.795 62.300 0.093 0.000 1.027 49 V CB -1.009 30.842 31.823 0.047 0.000 0.646 49 V HN 0.465 nan 8.190 nan 0.000 0.447 50 T N 0.375 114.972 114.554 0.072 0.000 2.652 50 T HA -0.181 4.168 4.350 -0.002 0.000 0.267 50 T C 1.863 176.629 174.700 0.111 0.000 1.039 50 T CA 1.818 63.952 62.100 0.057 0.000 1.153 50 T CB -0.343 68.531 68.868 0.009 0.000 0.863 50 T HN 0.296 nan 8.240 nan 0.000 0.428 51 L N -0.133 121.148 121.223 0.096 0.000 2.083 51 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 51 L C 2.544 179.481 176.870 0.112 0.000 1.083 51 L CA 1.539 56.431 54.840 0.088 0.000 0.752 51 L CB -0.549 41.551 42.059 0.069 0.000 0.899 51 L HN 0.366 nan 8.230 nan 0.000 0.433 52 H N -0.324 118.784 119.070 0.064 0.000 2.326 52 H HA -0.246 4.308 4.556 -0.002 0.000 0.301 52 H C 2.032 177.398 175.328 0.063 0.000 1.081 52 H CA 1.836 57.914 56.048 0.051 0.000 1.334 52 H CB -0.216 29.574 29.762 0.046 0.000 1.385 52 H HN 0.222 nan 8.280 nan 0.000 0.504 53 F N 0.609 120.527 119.950 -0.053 0.000 2.065 53 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 53 F C 2.084 177.813 175.800 -0.119 0.000 1.112 53 F CA 1.796 59.737 58.000 -0.097 0.000 1.212 53 F CB -0.386 38.592 39.000 -0.037 0.000 0.975 53 F HN 0.166 nan 8.300 nan 0.000 0.476 54 L N -0.236 121.089 121.223 0.171 0.000 2.141 54 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 54 L C 2.435 179.265 176.870 -0.068 0.000 1.094 54 L CA 1.267 56.154 54.840 0.080 0.000 0.763 54 L CB -0.576 41.538 42.059 0.092 0.000 0.908 54 L HN 0.064 nan 8.230 nan 0.000 0.437 55 R N -0.785 119.654 120.500 -0.102 0.000 2.236 55 R HA -0.048 4.291 4.340 -0.002 0.000 0.208 55 R C 1.967 178.149 176.300 -0.197 0.000 1.036 55 R CA 1.512 57.539 56.100 -0.121 0.000 1.001 55 R CB -0.051 30.200 30.300 -0.082 0.000 0.896 55 R HN 0.483 nan 8.270 nan 0.000 0.464 56 T N -3.729 110.632 114.554 -0.323 0.000 2.954 56 T HA 0.335 4.684 4.350 -0.002 0.000 0.252 56 T C 0.746 175.231 174.700 -0.359 0.000 0.983 56 T CA -0.076 61.817 62.100 -0.345 0.000 0.941 56 T CB 0.399 68.983 68.868 -0.473 0.000 1.141 56 T HN 0.082 nan 8.240 nan 0.000 0.500 57 A N 0.673 123.180 122.820 -0.523 0.000 2.445 57 A HA 0.681 5.000 4.320 -0.002 0.000 0.242 57 A C 0.700 178.126 177.584 -0.263 0.000 1.075 57 A CA 0.272 51.963 52.037 -0.578 0.000 0.777 57 A CB -0.359 17.954 19.000 -1.144 0.000 1.013 57 A HN 1.069 nan 8.150 nan 0.000 0.493 58 G N -0.462 108.247 108.800 -0.152 0.000 2.667 58 G HA2 0.512 4.471 3.960 -0.002 0.000 0.294 58 G HA3 0.512 4.471 3.960 -0.002 0.000 0.294 58 G C -1.286 173.666 174.900 0.086 0.000 1.467 58 G CA -0.450 44.640 45.100 -0.018 0.000 0.852 58 G HN 1.132 nan 8.290 nan 0.000 0.521 59 H N 1.451 120.535 119.070 0.023 0.000 2.596 59 H HA 0.401 4.956 4.556 -0.002 0.000 0.240 59 H C -2.680 172.678 175.328 0.050 0.000 1.406 59 H CA -1.563 54.516 56.048 0.052 0.000 1.504 59 H CB 1.575 31.400 29.762 0.105 0.000 1.688 59 H HN 0.294 nan 8.280 nan 0.000 0.546 60 P HA 0.021 nan 4.420 nan 0.000 0.264 60 P C -0.727 176.641 177.300 0.114 0.000 1.193 60 P CA 0.250 63.417 63.100 0.113 0.000 0.763 60 P CB 0.871 32.622 31.700 0.085 0.000 0.810 61 L N 2.763 124.006 121.223 0.033 0.000 2.349 61 L HA 0.379 4.718 4.340 -0.002 0.000 0.278 61 L C 0.906 177.801 176.870 0.041 0.000 0.996 61 L CA -0.752 54.101 54.840 0.021 0.000 0.825 61 L CB 1.740 43.761 42.059 -0.064 0.000 1.243 61 L HN 0.345 nan 8.230 nan 0.000 0.412 62 T N -1.497 113.110 114.554 0.088 0.000 2.856 62 T HA 0.099 4.447 4.350 -0.002 0.000 0.306 62 T C 1.211 175.963 174.700 0.087 0.000 1.062 62 T CA -0.380 61.781 62.100 0.101 0.000 1.083 62 T CB 1.287 70.247 68.868 0.153 0.000 0.984 62 T HN 0.700 nan 8.240 nan 0.000 0.542 63 R N 0.091 120.638 120.500 0.078 0.000 2.119 63 R HA -0.186 4.152 4.340 -0.002 0.000 0.246 63 R C 2.123 178.465 176.300 0.071 0.000 1.146 63 R CA 2.191 58.321 56.100 0.051 0.000 0.962 63 R CB -0.540 29.787 30.300 0.045 0.000 0.863 63 R HN 0.888 nan 8.270 nan 0.000 0.442 64 W N 0.663 121.951 121.300 -0.020 0.000 2.333 64 W HA -0.194 4.465 4.660 -0.002 0.000 0.316 64 W C 2.190 178.701 176.519 -0.013 0.000 1.215 64 W CA 2.401 59.736 57.345 -0.017 0.000 1.278 64 W CB -0.515 28.938 29.460 -0.011 0.000 1.154 64 W HN 0.239 nan 8.180 nan 0.000 0.486 65 A N 0.141 123.039 122.820 0.130 0.000 1.902 65 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 65 A C 1.952 179.416 177.584 -0.201 0.000 1.181 65 A CA 1.824 53.816 52.037 -0.075 0.000 0.623 65 A CB -1.292 17.803 19.000 0.159 0.000 0.818 65 A HN 0.447 nan 8.150 nan 0.000 0.443 66 L N -0.216 120.937 121.223 -0.115 0.000 2.012 66 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 66 L C 2.458 179.220 176.870 -0.180 0.000 1.073 66 L CA 2.491 57.258 54.840 -0.121 0.000 0.748 66 L CB -0.586 41.419 42.059 -0.091 0.000 0.891 66 L HN 0.523 nan 8.230 nan 0.000 0.431 67 Q N -1.619 118.038 119.800 -0.238 0.000 2.212 67 Q HA -0.027 4.312 4.340 -0.002 0.000 0.199 67 Q C 1.823 177.612 176.000 -0.352 0.000 0.950 67 Q CA 0.876 56.523 55.803 -0.259 0.000 0.863 67 Q CB 0.189 28.792 28.738 -0.225 0.000 0.944 67 Q HN 0.375 nan 8.270 nan 0.000 0.465 68 R N -0.672 119.465 120.500 -0.604 0.000 2.342 68 R HA 0.171 4.510 4.340 -0.002 0.000 0.204 68 R C 0.412 176.344 176.300 -0.613 0.000 0.882 68 R CA 0.356 56.024 56.100 -0.720 0.000 1.041 68 R CB 0.648 30.183 30.300 -1.276 0.000 1.188 68 R HN 0.114 nan 8.270 nan 0.000 0.598 69 Q N 1.109 120.551 119.800 -0.596 0.000 2.632 69 Q HA 0.233 4.571 4.340 -0.002 0.000 0.352 69 Q C -2.504 173.401 176.000 -0.159 0.000 0.821 69 Q CA -1.349 54.265 55.803 -0.316 0.000 1.060 69 Q CB 1.463 30.040 28.738 -0.268 0.000 1.429 69 Q HN -0.021 nan 8.270 nan 0.000 0.391 70 P HA 0.285 nan 4.420 nan 0.000 0.274 70 P C -2.551 174.720 177.300 -0.048 0.000 1.256 70 P CA -1.123 61.925 63.100 -0.086 0.000 0.795 70 P CB 0.071 31.718 31.700 -0.088 0.000 1.038 71 P HA 0.033 nan 4.420 nan 0.000 0.269 71 P C 0.269 177.547 177.300 -0.036 0.000 1.215 71 P CA 0.084 63.187 63.100 0.005 0.000 0.780 71 P CB 0.068 31.788 31.700 0.034 0.000 0.898 72 S N 2.509 118.210 115.700 0.001 0.000 2.584 72 S HA 0.151 4.620 4.470 -0.002 0.000 0.270 72 S C -1.649 172.940 174.600 -0.018 0.000 1.346 72 S CA -0.676 57.519 58.200 -0.009 0.000 1.018 72 S CB -0.110 63.097 63.200 0.012 0.000 0.899 72 S HN 0.245 nan 8.310 nan 0.000 0.542 73 P HA -0.107 nan 4.420 nan 0.000 0.216 73 P C 1.428 178.737 177.300 0.015 0.000 1.153 73 P CA 1.251 64.343 63.100 -0.013 0.000 0.858 73 P CB 0.036 31.732 31.700 -0.008 0.000 0.789 74 K N 0.120 120.533 120.400 0.022 0.000 2.057 74 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 74 K C 2.169 178.802 176.600 0.055 0.000 1.049 74 K CA 1.648 57.957 56.287 0.037 0.000 0.931 74 K CB -0.765 31.754 32.500 0.032 0.000 0.714 74 K HN 0.094 nan 8.250 nan 0.000 0.440 75 Q N -0.098 119.736 119.800 0.056 0.000 2.084 75 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 75 Q C 2.098 178.171 176.000 0.122 0.000 0.978 75 Q CA 1.659 57.514 55.803 0.087 0.000 0.844 75 Q CB -0.148 28.647 28.738 0.095 0.000 0.898 75 Q HN 0.305 nan 8.270 nan 0.000 0.426 76 L N 0.438 121.718 121.223 0.095 0.000 2.093 76 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 76 L C 2.166 179.178 176.870 0.238 0.000 1.085 76 L CA 1.108 56.048 54.840 0.168 0.000 0.755 76 L CB -0.394 41.661 42.059 -0.008 0.000 0.904 76 L HN 0.269 nan 8.230 nan 0.000 0.435 77 E N 0.221 120.511 120.200 0.149 0.000 2.051 77 E HA -0.241 4.108 4.350 -0.002 0.000 0.192 77 E C 2.083 178.771 176.600 0.146 0.000 0.991 77 E CA 1.338 57.826 56.400 0.147 0.000 0.799 77 E CB -0.056 29.699 29.700 0.092 0.000 0.748 77 E HN 0.516 nan 8.360 nan 0.000 0.449 78 E N 0.599 120.865 120.200 0.109 0.000 2.110 78 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 78 E C 2.106 178.754 176.600 0.080 0.000 0.988 78 E CA 0.866 57.314 56.400 0.080 0.000 0.804 78 E CB 0.003 29.743 29.700 0.067 0.000 0.745 78 E HN 0.256 nan 8.360 nan 0.000 0.458 79 E N 0.307 120.587 120.200 0.133 0.000 2.051 79 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 79 E C 1.866 178.476 176.600 0.016 0.000 0.991 79 E CA 0.840 57.328 56.400 0.147 0.000 0.799 79 E CB -0.137 29.738 29.700 0.292 0.000 0.748 79 E HN 0.179 nan 8.360 nan 0.000 0.449 80 F N 1.288 121.112 119.950 -0.209 0.000 2.126 80 F HA -0.166 4.360 4.527 -0.002 0.000 0.299 80 F C 1.920 177.583 175.800 -0.228 0.000 1.096 80 F CA 1.383 59.122 58.000 -0.436 0.000 1.255 80 F CB -0.194 38.552 39.000 -0.425 0.000 0.997 80 F HN 0.028 nan 8.300 nan 0.000 0.479 81 L N -0.027 121.124 121.223 -0.121 0.000 2.191 81 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 81 L C 2.243 178.954 176.870 -0.264 0.000 1.103 81 L CA 1.355 56.090 54.840 -0.176 0.000 0.769 81 L CB -0.568 41.473 42.059 -0.029 0.000 0.908 81 L HN 0.104 nan 8.230 nan 0.000 0.438 82 K N 0.075 120.331 120.400 -0.240 0.000 2.366 82 K HA 0.055 4.374 4.320 -0.002 0.000 0.198 82 K C 0.563 176.811 176.600 -0.586 0.000 1.044 82 K CA 0.332 56.427 56.287 -0.320 0.000 0.973 82 K CB 0.061 32.468 32.500 -0.155 0.000 0.767 82 K HN 0.263 nan 8.250 nan 0.000 0.475 83 I N 3.506 123.777 120.570 -0.497 0.000 2.505 83 I HA 0.048 4.217 4.170 -0.002 0.000 0.287 83 I C -2.197 173.631 176.117 -0.482 0.000 1.104 83 I CA -2.119 58.904 61.300 -0.462 0.000 1.387 83 I CB 0.156 37.945 38.000 -0.353 0.000 1.404 83 I HN -0.185 nan 8.210 nan 0.000 0.528 84 P HA 0.015 nan 4.420 nan 0.000 0.269 84 P C 0.722 177.850 177.300 -0.286 0.000 1.209 84 P CA -0.164 62.747 63.100 -0.315 0.000 0.776 84 P CB 0.756 32.319 31.700 -0.228 0.000 0.876 85 S N 1.871 117.397 115.700 -0.290 0.000 2.383 85 S HA -0.186 4.283 4.470 -0.002 0.000 0.227 85 S C 1.163 175.489 174.600 -0.456 0.000 1.026 85 S CA 1.123 59.048 58.200 -0.458 0.000 0.981 85 S CB -1.120 61.797 63.200 -0.470 0.000 0.818 85 S HN 0.567 nan 8.310 nan 0.000 0.472 86 N N -0.285 118.273 118.700 -0.237 0.000 2.741 86 N HA -0.155 4.584 4.740 -0.002 0.000 0.250 86 N C -1.153 174.310 175.510 -0.079 0.000 1.115 86 N CA 0.436 53.410 53.050 -0.128 0.000 0.724 86 N CB -2.379 36.047 38.487 -0.101 0.000 1.090 86 N HN 0.435 nan 8.380 nan 0.000 0.558 87 F N -0.033 119.911 119.950 -0.010 0.000 2.529 87 F HA 0.173 4.699 4.527 -0.002 0.000 0.365 87 F C 1.263 177.066 175.800 0.005 0.000 1.102 87 F CA -0.463 57.538 58.000 0.001 0.000 1.271 87 F CB 0.370 39.371 39.000 0.001 0.000 1.120 87 F HN -0.005 nan 8.300 nan 0.000 0.579 88 V N 1.026 121.086 119.914 0.243 0.000 2.509 88 V HA 0.601 4.719 4.120 -0.002 0.000 0.284 88 V C 0.091 176.241 176.094 0.093 0.000 1.047 88 V CA -1.047 61.328 62.300 0.126 0.000 0.952 88 V CB 0.783 32.657 31.823 0.085 0.000 0.988 88 V HN 0.778 nan 8.190 nan 0.000 0.469 89 S N 3.236 118.974 115.700 0.062 0.000 2.601 89 S HA 0.448 4.917 4.470 -0.002 0.000 0.271 89 S C -1.707 172.911 174.600 0.030 0.000 1.305 89 S CA -1.095 57.129 58.200 0.040 0.000 1.022 89 S CB 1.044 64.264 63.200 0.034 0.000 0.940 89 S HN 0.643 nan 8.310 nan 0.000 0.525 90 P HA -0.050 nan 4.420 nan 0.000 0.219 90 P C 1.344 178.670 177.300 0.043 0.000 1.146 90 P CA 0.897 64.034 63.100 0.061 0.000 0.808 90 P CB -0.138 31.610 31.700 0.080 0.000 0.779 91 E N -0.616 119.601 120.200 0.029 0.000 2.150 91 E HA -0.151 4.197 4.350 -0.002 0.000 0.193 91 E C 1.343 177.951 176.600 0.013 0.000 0.985 91 E CA 1.304 57.717 56.400 0.021 0.000 0.814 91 E CB -1.409 28.301 29.700 0.017 0.000 0.752 91 E HN 0.510 nan 8.360 nan 0.000 0.466 92 D N -0.349 120.058 120.400 0.012 0.000 2.363 92 D HA 0.099 4.737 4.640 -0.002 0.000 0.226 92 D C 0.274 176.569 176.300 -0.008 0.000 1.020 92 D CA 0.379 54.385 54.000 0.008 0.000 0.892 92 D CB 0.086 40.898 40.800 0.019 0.000 0.900 92 D HN 0.271 nan 8.370 nan 0.000 0.531 93 L N 0.871 122.073 121.223 -0.035 0.000 2.325 93 L HA 0.260 4.598 4.340 -0.002 0.000 0.281 93 L C -0.307 176.530 176.870 -0.055 0.000 1.004 93 L CA -0.643 54.148 54.840 -0.081 0.000 0.823 93 L CB 2.084 44.002 42.059 -0.235 0.000 1.236 93 L HN -0.335 nan 8.230 nan 0.000 0.415 94 D N 4.617 125.000 120.400 -0.029 0.000 2.772 94 D HA 0.377 5.016 4.640 -0.002 0.000 0.273 94 D C -0.613 175.683 176.300 -0.006 0.000 1.233 94 D CA -0.027 53.970 54.000 -0.005 0.000 0.984 94 D CB 0.130 40.934 40.800 0.006 0.000 1.000 94 D HN 0.252 nan 8.370 nan 0.000 0.514 95 I N 2.765 123.323 120.570 -0.020 0.000 2.464 95 I HA 0.320 4.489 4.170 -0.002 0.000 0.277 95 I C -2.212 173.923 176.117 0.030 0.000 1.040 95 I CA -2.130 59.153 61.300 -0.028 0.000 1.153 95 I CB 1.685 39.602 38.000 -0.138 0.000 1.274 95 I HN 0.011 nan 8.210 nan 0.000 0.469 96 P HA 0.193 nan 4.420 nan 0.000 0.271 96 P C 0.896 178.167 177.300 -0.048 0.000 1.220 96 P CA 0.306 63.400 63.100 -0.009 0.000 0.768 96 P CB 0.913 32.608 31.700 -0.008 0.000 0.848 97 G N 2.770 111.506 108.800 -0.107 0.000 2.143 97 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.248 97 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.248 97 G C 0.839 175.630 174.900 -0.183 0.000 0.991 97 G CA 0.799 45.820 45.100 -0.132 0.000 0.689 97 G HN 0.825 nan 8.290 nan 0.000 0.522 98 H N -1.418 117.476 119.070 -0.294 0.000 2.423 98 H HA 0.407 4.962 4.556 -0.002 0.000 0.297 98 H C 2.609 177.767 175.328 -0.284 0.000 1.075 98 H CA 1.751 57.450 56.048 -0.581 0.000 1.342 98 H CB -0.549 28.514 29.762 -1.165 0.000 1.395 98 H HN 0.676 nan 8.280 nan 0.000 0.530 99 A N 1.064 123.428 122.820 -0.760 0.000 1.986 99 A HA -0.240 4.079 4.320 -0.002 0.000 0.220 99 A C 2.585 180.069 177.584 -0.166 0.000 1.171 99 A CA 2.035 53.809 52.037 -0.438 0.000 0.640 99 A CB -1.114 17.635 19.000 -0.418 0.000 0.811 99 A HN 0.724 nan 8.150 nan 0.000 0.451 100 S N -0.769 114.852 115.700 -0.131 0.000 2.507 100 S HA -0.037 4.432 4.470 -0.002 0.000 0.235 100 S C 1.254 175.852 174.600 -0.002 0.000 0.988 100 S CA 1.287 59.452 58.200 -0.058 0.000 0.944 100 S CB -0.197 62.976 63.200 -0.046 0.000 0.762 100 S HN 0.623 nan 8.310 nan 0.000 0.526 101 K N 0.820 121.254 120.400 0.057 0.000 2.387 101 K HA 0.280 4.599 4.320 -0.002 0.000 0.203 101 K C -0.934 175.774 176.600 0.180 0.000 1.030 101 K CA -0.175 56.200 56.287 0.147 0.000 1.099 101 K CB 0.484 33.160 32.500 0.294 0.000 0.863 101 K HN 0.314 nan 8.250 nan 0.000 0.529 102 D N 0.706 121.181 120.400 0.124 0.000 2.217 102 D HA 0.121 4.759 4.640 -0.002 0.000 0.243 102 D C 0.471 176.744 176.300 -0.045 0.000 1.054 102 D CA -0.272 53.789 54.000 0.101 0.000 0.838 102 D CB 1.932 42.824 40.800 0.154 0.000 1.162 102 D HN -0.072 nan 8.370 nan 0.000 0.472 103 R N 1.702 122.120 120.500 -0.137 0.000 2.090 103 R HA -0.061 4.278 4.340 -0.002 0.000 0.228 103 R C -0.237 175.684 176.300 -0.632 0.000 1.110 103 R CA 1.147 56.987 56.100 -0.433 0.000 0.973 103 R CB 0.232 30.175 30.300 -0.595 0.000 0.869 103 R HN 0.391 nan 8.270 nan 0.000 0.440 104 Y N -0.520 119.790 120.300 0.017 0.000 2.425 104 Y HA 0.262 4.811 4.550 -0.002 0.000 0.344 104 Y C 0.642 176.539 175.900 -0.004 0.000 0.969 104 Y CA -1.091 57.008 58.100 -0.000 0.000 1.052 104 Y CB 1.775 40.231 38.460 -0.007 0.000 1.215 104 Y HN -0.255 nan 8.280 nan 0.000 0.451 105 K N 0.236 120.712 120.400 0.127 0.000 2.063 105 K HA -0.141 4.177 4.320 -0.002 0.000 0.208 105 K C 1.280 177.901 176.600 0.036 0.000 1.048 105 K CA 2.068 58.388 56.287 0.055 0.000 0.928 105 K CB 0.011 32.526 32.500 0.025 0.000 0.713 105 K HN 0.899 nan 8.250 nan 0.000 0.442 106 T N -2.086 112.456 114.554 -0.019 0.000 3.069 106 T HA 0.276 4.624 4.350 -0.002 0.000 0.252 106 T C 0.607 175.136 174.700 -0.285 0.000 1.053 106 T CA -0.367 61.637 62.100 -0.159 0.000 0.964 106 T CB -0.002 68.713 68.868 -0.254 0.000 1.005 106 T HN -0.016 nan 8.240 nan 0.000 0.532 107 I N 2.348 122.863 120.570 -0.092 0.000 2.337 107 I HA 0.460 4.629 4.170 -0.002 0.000 0.285 107 I C -0.729 175.455 176.117 0.112 0.000 1.041 107 I CA -0.735 60.555 61.300 -0.018 0.000 1.199 107 I CB 1.096 39.136 38.000 0.067 0.000 1.370 107 I HN 0.107 nan 8.210 nan 0.000 0.470 108 L N 7.819 129.118 121.223 0.127 0.000 2.354 108 L HA 0.616 4.954 4.340 -0.002 0.000 0.264 108 L C -2.476 174.474 176.870 0.134 0.000 1.008 108 L CA -1.990 52.934 54.840 0.139 0.000 0.819 108 L CB 2.659 44.771 42.059 0.088 0.000 1.339 108 L HN 0.277 nan 8.230 nan 0.000 0.420 109 P HA 0.145 nan 4.420 nan 0.000 0.282 109 P C -1.228 176.109 177.300 0.061 0.000 1.274 109 P CA -0.518 62.617 63.100 0.059 0.000 0.770 109 P CB 0.427 32.119 31.700 -0.013 0.000 0.867 110 N N 5.576 124.312 118.700 0.061 0.000 2.411 110 N HA -0.011 4.728 4.740 -0.002 0.000 0.261 110 N C -1.460 174.078 175.510 0.046 0.000 1.248 110 N CA -0.712 52.371 53.050 0.055 0.000 0.885 110 N CB -0.504 38.014 38.487 0.051 0.000 1.062 110 N HN 0.329 nan 8.380 nan 0.000 0.471 111 P HA -0.169 nan 4.420 nan 0.000 0.216 111 P C 0.734 178.065 177.300 0.052 0.000 1.150 111 P CA 1.327 64.454 63.100 0.044 0.000 0.837 111 P CB 0.272 31.993 31.700 0.035 0.000 0.786 112 Q N -0.558 119.273 119.800 0.051 0.000 2.224 112 Q HA -0.061 4.278 4.340 -0.002 0.000 0.203 112 Q C 1.678 177.728 176.000 0.084 0.000 0.970 112 Q CA 1.788 57.625 55.803 0.056 0.000 0.865 112 Q CB -0.699 28.065 28.738 0.044 0.000 0.922 112 Q HN 0.353 nan 8.270 nan 0.000 0.445 113 S N -1.428 114.330 115.700 0.097 0.000 2.780 113 S HA 0.223 4.692 4.470 -0.002 0.000 0.248 113 S C 0.363 175.040 174.600 0.129 0.000 1.036 113 S CA -0.747 57.552 58.200 0.165 0.000 1.061 113 S CB 0.297 63.578 63.200 0.135 0.000 1.037 113 S HN 0.178 nan 8.310 nan 0.000 0.584 114 R N 1.701 122.233 120.500 0.053 0.000 2.570 114 R HA 0.287 4.626 4.340 -0.002 0.000 0.277 114 R C -0.809 175.416 176.300 -0.125 0.000 1.039 114 R CA -0.098 55.971 56.100 -0.051 0.000 1.065 114 R CB 0.387 30.683 30.300 -0.006 0.000 0.964 114 R HN 0.172 nan 8.270 nan 0.000 0.428 115 V N 5.655 125.364 119.914 -0.343 0.000 2.427 115 V HA 0.096 4.214 4.120 -0.002 0.000 0.268 115 V C 0.040 176.029 176.094 -0.175 0.000 1.046 115 V CA -0.465 61.578 62.300 -0.429 0.000 0.970 115 V CB 0.634 32.099 31.823 -0.596 0.000 1.001 115 V HN 0.799 nan 8.190 nan 0.000 0.476 116 C N 6.591 125.871 119.300 -0.034 0.000 2.319 116 C HA 0.533 4.992 4.460 -0.002 0.000 0.335 116 C C 0.335 175.334 174.990 0.014 0.000 1.274 116 C CA -1.001 58.021 59.018 0.006 0.000 1.806 116 C CB 0.232 28.005 27.740 0.055 0.000 2.329 116 C HN 0.717 nan 8.230 nan 0.000 0.524 117 L N 3.220 124.450 121.223 0.011 0.000 2.278 117 L HA 0.328 4.666 4.340 -0.002 0.000 0.287 117 L C 1.488 178.389 176.870 0.051 0.000 1.072 117 L CA 0.165 55.022 54.840 0.028 0.000 0.819 117 L CB 0.727 42.801 42.059 0.026 0.000 1.176 117 L HN 1.049 nan 8.230 nan 0.000 0.435 118 G N 2.493 111.328 108.800 0.058 0.000 2.572 118 G HA2 -0.089 3.869 3.960 -0.002 0.000 0.216 118 G HA3 -0.089 3.869 3.960 -0.002 0.000 0.216 118 G C 0.893 175.826 174.900 0.056 0.000 1.133 118 G CA -0.235 44.900 45.100 0.058 0.000 0.791 118 G HN 0.665 nan 8.290 nan 0.000 0.538 119 R N -1.146 119.390 120.500 0.061 0.000 3.656 119 R HA -0.197 4.142 4.340 -0.002 0.000 0.297 119 R C 1.509 177.828 176.300 0.031 0.000 1.166 119 R CA 0.752 56.881 56.100 0.049 0.000 0.799 119 R CB -2.501 27.826 30.300 0.044 0.000 1.285 119 R HN 0.555 nan 8.270 nan 0.000 0.477 120 A N 0.089 122.932 122.820 0.040 0.000 2.067 120 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 120 A C 1.865 179.422 177.584 -0.045 0.000 1.158 120 A CA 1.352 53.405 52.037 0.026 0.000 0.661 120 A CB 0.041 19.079 19.000 0.063 0.000 0.801 120 A HN 0.353 nan 8.150 nan 0.000 0.452 121 Q N -0.591 119.131 119.800 -0.131 0.000 2.319 121 Q HA 0.179 4.518 4.340 -0.002 0.000 0.209 121 Q C 0.594 176.470 176.000 -0.208 0.000 0.884 121 Q CA 0.649 56.228 55.803 -0.373 0.000 0.938 121 Q CB 0.577 28.866 28.738 -0.750 0.000 1.098 121 Q HN 0.705 nan 8.270 nan 0.000 0.517 122 S N -2.627 113.022 115.700 -0.085 0.000 2.697 122 S HA 0.644 5.112 4.470 -0.002 0.000 0.289 122 S C 0.046 174.644 174.600 -0.004 0.000 1.149 122 S CA -0.192 57.982 58.200 -0.043 0.000 0.850 122 S CB 1.159 64.347 63.200 -0.020 0.000 1.151 122 S HN -0.053 nan 8.310 nan 0.000 0.491 123 Q N -0.293 119.510 119.800 0.004 0.000 2.188 123 Q HA 0.375 4.714 4.340 -0.002 0.000 0.212 123 Q C 0.050 176.063 176.000 0.023 0.000 0.846 123 Q CA -0.311 55.501 55.803 0.014 0.000 0.989 123 Q CB -0.342 28.402 28.738 0.010 0.000 1.114 123 Q HN 0.698 nan 8.270 nan 0.000 0.488 124 E N 0.465 120.684 120.200 0.031 0.000 2.413 124 E HA 0.251 4.600 4.350 -0.002 0.000 0.263 124 E C -0.146 176.480 176.600 0.043 0.000 1.015 124 E CA 0.673 57.098 56.400 0.042 0.000 0.916 124 E CB 0.787 30.521 29.700 0.057 0.000 0.947 124 E HN 0.641 nan 8.360 nan 0.000 0.440 125 D N 1.811 122.237 120.400 0.044 0.000 3.072 125 D HA 0.440 5.079 4.640 -0.002 0.000 0.250 125 D C 0.523 176.852 176.300 0.049 0.000 1.304 125 D CA 0.284 54.309 54.000 0.040 0.000 0.861 125 D CB 0.175 40.994 40.800 0.031 0.000 1.062 125 D HN 0.437 nan 8.370 nan 0.000 0.481 126 G N -0.190 108.648 108.800 0.062 0.000 2.489 126 G HA2 0.459 4.418 3.960 -0.002 0.000 0.305 126 G HA3 0.459 4.418 3.960 -0.002 0.000 0.305 126 G C -0.664 174.290 174.900 0.089 0.000 1.311 126 G CA 0.189 45.337 45.100 0.079 0.000 0.813 126 G HN 0.169 nan 8.290 nan 0.000 0.480 127 D N -1.888 118.580 120.400 0.114 0.000 2.540 127 D HA 0.163 4.802 4.640 -0.002 0.000 0.229 127 D C -0.363 176.006 176.300 0.116 0.000 1.250 127 D CA -0.373 53.687 54.000 0.100 0.000 0.817 127 D CB 0.028 40.877 40.800 0.083 0.000 1.060 127 D HN 0.245 nan 8.370 nan 0.000 0.508 128 Y N 1.187 121.501 120.300 0.023 0.000 2.313 128 Y HA 0.552 5.101 4.550 -0.002 0.000 0.332 128 Y C -0.802 175.104 175.900 0.010 0.000 1.071 128 Y CA -0.895 57.215 58.100 0.018 0.000 1.169 128 Y CB 0.747 39.232 38.460 0.042 0.000 1.192 128 Y HN 0.020 nan 8.280 nan 0.000 0.487 129 I N 6.083 126.200 120.570 -0.755 0.000 2.722 129 I HA 0.274 4.442 4.170 -0.002 0.000 0.295 129 I C -1.243 174.315 176.117 -0.933 0.000 1.161 129 I CA -0.882 60.007 61.300 -0.685 0.000 1.032 129 I CB 1.594 39.407 38.000 -0.313 0.000 1.244 129 I HN 0.633 nan 8.210 nan 0.000 0.421 130 N N 6.335 124.658 118.700 -0.628 0.000 2.549 130 N HA 0.498 5.237 4.740 -0.002 0.000 0.267 130 N C -1.207 174.178 175.510 -0.208 0.000 1.182 130 N CA 0.276 53.126 53.050 -0.334 0.000 1.019 130 N CB 0.235 38.688 38.487 -0.057 0.000 1.380 130 N HN 0.678 nan 8.380 nan 0.000 0.505 131 A N 2.972 125.650 122.820 -0.236 0.000 2.594 131 A HA 0.583 4.902 4.320 -0.002 0.000 0.296 131 A C -1.289 176.163 177.584 -0.220 0.000 1.061 131 A CA -0.902 51.014 52.037 -0.202 0.000 0.689 131 A CB 1.021 19.869 19.000 -0.253 0.000 1.280 131 A HN 0.589 nan 8.150 nan 0.000 0.406 132 N N -0.108 118.485 118.700 -0.178 0.000 2.225 132 N HA 0.596 5.335 4.740 -0.002 0.000 0.298 132 N C -1.514 173.900 175.510 -0.159 0.000 1.076 132 N CA -0.461 52.491 53.050 -0.162 0.000 0.792 132 N CB 1.080 39.548 38.487 -0.032 0.000 1.498 132 N HN 0.557 nan 8.380 nan 0.000 0.474 133 Y N 1.128 121.431 120.300 0.004 0.000 2.610 133 Y HA 0.180 4.729 4.550 -0.002 0.000 0.332 133 Y C 0.305 176.233 175.900 0.047 0.000 1.201 133 Y CA 0.081 58.193 58.100 0.020 0.000 1.465 133 Y CB 0.346 38.808 38.460 0.004 0.000 1.283 133 Y HN 0.219 nan 8.280 nan 0.000 0.563 134 I N 3.818 124.541 120.570 0.254 0.000 2.436 134 I HA 0.351 4.519 4.170 -0.002 0.000 0.289 134 I C 0.030 176.291 176.117 0.240 0.000 1.010 134 I CA -1.290 60.143 61.300 0.221 0.000 1.098 134 I CB 1.668 39.806 38.000 0.229 0.000 1.266 134 I HN 0.583 nan 8.210 nan 0.000 0.434 135 R N 2.631 123.228 120.500 0.161 0.000 2.594 135 R HA 0.463 4.802 4.340 -0.002 0.000 0.272 135 R C 0.757 177.175 176.300 0.197 0.000 1.074 135 R CA -0.039 56.133 56.100 0.121 0.000 1.105 135 R CB 0.815 31.148 30.300 0.055 0.000 1.008 135 R HN 0.867 nan 8.270 nan 0.000 0.472 136 G N 0.838 109.730 108.800 0.155 0.000 2.782 136 G HA2 0.052 4.011 3.960 -0.002 0.000 0.201 136 G HA3 0.052 4.011 3.960 -0.002 0.000 0.201 136 G C -1.152 173.837 174.900 0.148 0.000 1.374 136 G CA -0.521 44.720 45.100 0.235 0.000 1.039 136 G HN 0.580 nan 8.290 nan 0.000 0.576 137 Y N 0.500 120.831 120.300 0.051 0.000 2.810 137 Y HA 0.118 4.667 4.550 -0.002 0.000 0.332 137 Y C 0.973 176.874 175.900 0.002 0.000 1.243 137 Y CA 1.266 59.374 58.100 0.013 0.000 1.537 137 Y CB 0.139 38.597 38.460 -0.002 0.000 1.265 137 Y HN 0.784 nan 8.280 nan 0.000 0.572 138 D N 3.679 123.623 120.400 -0.760 0.000 3.012 138 D HA -0.198 4.441 4.640 -0.002 0.000 0.222 138 D C 0.885 177.038 176.300 -0.246 0.000 1.167 138 D CA 1.952 55.598 54.000 -0.590 0.000 0.854 138 D CB -1.300 39.081 40.800 -0.700 0.000 1.107 138 D HN 1.305 nan 8.370 nan 0.000 0.421 139 G N 0.084 108.796 108.800 -0.147 0.000 2.143 139 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.248 139 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.248 139 G C 0.337 175.208 174.900 -0.049 0.000 0.991 139 G CA 0.518 45.574 45.100 -0.073 0.000 0.689 139 G HN 0.630 nan 8.290 nan 0.000 0.522 140 K N 0.955 121.330 120.400 -0.041 0.000 2.484 140 K HA 0.213 4.532 4.320 -0.002 0.000 0.280 140 K C 0.547 177.132 176.600 -0.025 0.000 1.013 140 K CA 0.115 56.385 56.287 -0.028 0.000 1.029 140 K CB 0.200 32.695 32.500 -0.007 0.000 0.902 140 K HN 0.492 nan 8.250 nan 0.000 0.481 141 E N 3.426 123.599 120.200 -0.044 0.000 2.354 141 E HA 0.017 4.366 4.350 -0.002 0.000 0.269 141 E C -0.471 176.088 176.600 -0.068 0.000 1.036 141 E CA -0.016 56.351 56.400 -0.054 0.000 0.876 141 E CB 0.677 30.327 29.700 -0.084 0.000 1.009 141 E HN 0.477 nan 8.360 nan 0.000 0.416 142 K N 0.531 120.907 120.400 -0.041 0.000 3.071 142 K HA -0.208 4.111 4.320 -0.002 0.000 0.265 142 K C 0.669 177.241 176.600 -0.048 0.000 1.060 142 K CA 0.062 56.337 56.287 -0.020 0.000 0.767 142 K CB -1.766 30.636 32.500 -0.163 0.000 1.241 142 K HN 0.295 nan 8.250 nan 0.000 0.486 143 V N -0.784 119.067 119.914 -0.105 0.000 2.453 143 V HA -0.153 3.965 4.120 -0.002 0.000 0.247 143 V C 0.980 176.730 176.094 -0.573 0.000 1.048 143 V CA 1.508 63.585 62.300 -0.372 0.000 1.049 143 V CB -0.419 31.110 31.823 -0.490 0.000 0.672 143 V HN 0.290 nan 8.190 nan 0.000 0.457 144 Y N -2.204 118.138 120.300 0.069 0.000 2.602 144 Y HA 0.710 5.259 4.550 -0.002 0.000 0.342 144 Y C -0.337 175.605 175.900 0.071 0.000 1.029 144 Y CA -1.218 56.922 58.100 0.067 0.000 1.080 144 Y CB 1.712 40.216 38.460 0.074 0.000 1.284 144 Y HN -0.194 nan 8.280 nan 0.000 0.485 145 I N 1.735 122.421 120.570 0.194 0.000 2.447 145 I HA 0.616 4.785 4.170 -0.002 0.000 0.287 145 I C -0.748 175.405 176.117 0.060 0.000 1.023 145 I CA -0.844 60.491 61.300 0.059 0.000 1.083 145 I CB 1.604 39.560 38.000 -0.073 0.000 1.245 145 I HN 0.740 nan 8.210 nan 0.000 0.434 146 A N 4.473 127.313 122.820 0.033 0.000 2.290 146 A HA 0.811 5.130 4.320 -0.002 0.000 0.310 146 A C -0.277 177.301 177.584 -0.009 0.000 1.202 146 A CA -0.302 51.747 52.037 0.021 0.000 0.837 146 A CB 1.333 20.341 19.000 0.013 0.000 1.139 146 A HN 0.627 nan 8.150 nan 0.000 0.509 147 T N 0.801 115.365 114.554 0.017 0.000 2.868 147 T HA 0.464 4.813 4.350 -0.002 0.000 0.306 147 T C -0.620 174.096 174.700 0.027 0.000 1.224 147 T CA -0.564 61.533 62.100 -0.004 0.000 1.012 147 T CB 1.179 70.028 68.868 -0.031 0.000 1.221 147 T HN 0.923 nan 8.240 nan 0.000 0.499 148 Q N 1.537 121.334 119.800 -0.005 0.000 2.417 148 Q HA 0.515 4.854 4.340 -0.002 0.000 0.241 148 Q C 0.644 176.571 176.000 -0.121 0.000 1.008 148 Q CA -0.591 55.210 55.803 -0.003 0.000 0.901 148 Q CB 0.130 28.872 28.738 0.008 0.000 1.259 148 Q HN 0.778 nan 8.270 nan 0.000 0.489 149 G N 2.173 110.911 108.800 -0.103 0.000 2.353 149 G HA2 0.239 4.198 3.960 -0.002 0.000 0.239 149 G HA3 0.239 4.198 3.960 -0.002 0.000 0.239 149 G C -2.297 172.371 174.900 -0.387 0.000 1.295 149 G CA -0.922 43.975 45.100 -0.338 0.000 0.884 149 G HN 0.525 nan 8.290 nan 0.000 0.537 150 P HA 0.033 nan 4.420 nan 0.000 0.266 150 P C 0.205 177.368 177.300 -0.229 0.000 1.195 150 P CA 0.421 63.242 63.100 -0.464 0.000 0.768 150 P CB 0.517 31.780 31.700 -0.728 0.000 0.838 151 M N 4.771 124.285 119.600 -0.142 0.000 2.368 151 M HA 0.260 4.738 4.480 -0.002 0.000 0.311 151 M C -1.332 174.942 176.300 -0.042 0.000 1.168 151 M CA -1.959 53.291 55.300 -0.082 0.000 1.044 151 M CB 0.501 33.061 32.600 -0.067 0.000 1.506 151 M HN 0.189 nan 8.290 nan 0.000 0.475 152 P HA -0.187 nan 4.420 nan 0.000 0.216 152 P C 0.506 177.830 177.300 0.039 0.000 1.150 152 P CA 1.369 64.481 63.100 0.020 0.000 0.843 152 P CB -0.210 31.500 31.700 0.017 0.000 0.787 153 N N -1.577 117.138 118.700 0.024 0.000 2.398 153 N HA -0.024 4.715 4.740 -0.002 0.000 0.188 153 N C 0.724 176.263 175.510 0.048 0.000 1.122 153 N CA 1.171 54.245 53.050 0.040 0.000 0.866 153 N CB -0.899 37.604 38.487 0.027 0.000 0.970 153 N HN 0.201 nan 8.380 nan 0.000 0.462 154 T N -4.037 110.532 114.554 0.026 0.000 3.091 154 T HA 0.255 4.604 4.350 -0.002 0.000 0.277 154 T C 1.461 176.171 174.700 0.016 0.000 0.996 154 T CA -0.244 61.869 62.100 0.022 0.000 0.897 154 T CB -0.202 68.658 68.868 -0.013 0.000 1.109 154 T HN -0.137 nan 8.240 nan 0.000 0.534 155 V N 2.018 121.956 119.914 0.040 0.000 2.332 155 V HA -0.177 3.941 4.120 -0.002 0.000 0.248 155 V C 2.908 179.136 176.094 0.223 0.000 1.055 155 V CA 2.384 64.720 62.300 0.060 0.000 1.038 155 V CB -0.919 31.012 31.823 0.181 0.000 0.651 155 V HN 0.564 nan 8.190 nan 0.000 0.450 156 S N -0.251 115.624 115.700 0.292 0.000 2.368 156 S HA -0.201 4.267 4.470 -0.002 0.000 0.224 156 S C 1.737 176.517 174.600 0.300 0.000 1.029 156 S CA 1.458 59.885 58.200 0.379 0.000 0.988 156 S CB -0.438 62.939 63.200 0.296 0.000 0.838 156 S HN 0.617 nan 8.310 nan 0.000 0.462 157 D N 0.978 121.483 120.400 0.176 0.000 2.116 157 D HA -0.116 4.523 4.640 -0.002 0.000 0.193 157 D C 1.576 177.902 176.300 0.044 0.000 0.998 157 D CA 0.907 54.969 54.000 0.104 0.000 0.836 157 D CB -0.466 40.365 40.800 0.053 0.000 0.951 157 D HN 0.378 nan 8.370 nan 0.000 0.449 158 F N 0.049 119.890 119.950 -0.182 0.000 2.069 158 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 158 F C 2.151 177.738 175.800 -0.354 0.000 1.113 158 F CA 1.685 59.450 58.000 -0.391 0.000 1.214 158 F CB -0.542 38.040 39.000 -0.698 0.000 0.978 158 F HN -0.004 nan 8.300 nan 0.000 0.474 159 W N 0.813 122.147 121.300 0.056 0.000 2.363 159 W HA -0.112 4.547 4.660 -0.002 0.000 0.296 159 W C 2.457 178.793 176.519 -0.305 0.000 1.212 159 W CA 1.124 58.399 57.345 -0.116 0.000 1.260 159 W CB -0.479 29.006 29.460 0.042 0.000 1.131 159 W HN 0.058 nan 8.180 nan 0.000 0.530 160 E N 0.106 120.419 120.200 0.189 0.000 2.085 160 E HA -0.304 4.045 4.350 -0.002 0.000 0.194 160 E C 2.087 178.718 176.600 0.051 0.000 0.994 160 E CA 1.712 58.248 56.400 0.225 0.000 0.801 160 E CB -0.440 29.425 29.700 0.275 0.000 0.743 160 E HN 0.321 nan 8.360 nan 0.000 0.453 161 M N 0.538 120.083 119.600 -0.090 0.000 2.086 161 M HA -0.178 4.301 4.480 -0.002 0.000 0.261 161 M C 2.222 178.398 176.300 -0.207 0.000 1.067 161 M CA 1.331 56.525 55.300 -0.177 0.000 1.116 161 M CB 0.028 32.438 32.600 -0.315 0.000 1.348 161 M HN -0.016 nan 8.290 nan 0.000 0.407 162 V N 0.008 119.732 119.914 -0.317 0.000 2.287 162 V HA -0.338 3.781 4.120 -0.002 0.000 0.248 162 V C 2.106 178.158 176.094 -0.071 0.000 1.053 162 V CA 2.297 64.465 62.300 -0.221 0.000 1.027 162 V CB -1.022 30.715 31.823 -0.144 0.000 0.646 162 V HN 0.756 nan 8.190 nan 0.000 0.447 163 W N 0.603 121.748 121.300 -0.259 0.000 2.378 163 W HA -0.247 4.412 4.660 -0.001 0.000 0.313 163 W C 2.605 179.073 176.519 -0.085 0.000 1.197 163 W CA 2.198 59.418 57.345 -0.209 0.000 1.304 163 W CB -0.370 28.875 29.460 -0.358 0.000 1.148 163 W HN 0.353 nan 8.180 nan 0.000 0.494 164 Q N 0.175 120.053 119.800 0.130 0.000 2.135 164 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 164 Q C 1.512 177.492 176.000 -0.034 0.000 0.981 164 Q CA 1.793 57.641 55.803 0.075 0.000 0.856 164 Q CB -0.265 28.534 28.738 0.101 0.000 0.902 164 Q HN 0.134 nan 8.270 nan 0.000 0.425 165 E N 0.335 120.502 120.200 -0.055 0.000 2.479 165 E HA -0.015 4.333 4.350 -0.002 0.000 0.193 165 E C -0.510 176.032 176.600 -0.096 0.000 1.049 165 E CA 0.253 56.627 56.400 -0.043 0.000 0.870 165 E CB 0.350 30.044 29.700 -0.011 0.000 0.944 165 E HN 0.429 nan 8.360 nan 0.000 0.492 166 E N 0.102 120.195 120.200 -0.178 0.000 2.389 166 E HA -0.161 4.187 4.350 -0.002 0.000 0.243 166 E C -0.540 175.980 176.600 -0.133 0.000 1.154 166 E CA 0.110 56.383 56.400 -0.213 0.000 0.723 166 E CB -1.719 27.865 29.700 -0.194 0.000 1.261 166 E HN -0.033 nan 8.360 nan 0.000 0.390 167 V N 1.512 121.361 119.914 -0.108 0.000 2.572 167 V HA 0.037 4.156 4.120 -0.002 0.000 0.291 167 V C 1.445 177.523 176.094 -0.027 0.000 1.039 167 V CA 1.219 63.480 62.300 -0.064 0.000 1.055 167 V CB 1.494 33.267 31.823 -0.082 0.000 0.969 167 V HN 0.490 nan 8.190 nan 0.000 0.482 168 S N 3.909 119.602 115.700 -0.011 0.000 2.603 168 S HA 0.372 4.840 4.470 -0.002 0.000 0.232 168 S C -0.325 174.300 174.600 0.041 0.000 1.016 168 S CA -0.224 57.987 58.200 0.018 0.000 0.976 168 S CB 0.302 63.499 63.200 -0.004 0.000 0.921 168 S HN 0.464 nan 8.310 nan 0.000 0.516 169 L N 1.334 122.575 121.223 0.031 0.000 2.470 169 L HA 0.697 5.036 4.340 -0.002 0.000 0.268 169 L C -1.858 175.026 176.870 0.023 0.000 0.964 169 L CA -0.758 54.098 54.840 0.028 0.000 0.839 169 L CB 1.817 43.880 42.059 0.006 0.000 1.276 169 L HN 0.246 nan 8.230 nan 0.000 0.403 170 I N 5.302 125.880 120.570 0.014 0.000 2.465 170 I HA 0.538 4.706 4.170 -0.002 0.000 0.291 170 I C -0.899 175.071 176.117 -0.245 0.000 1.014 170 I CA -0.945 60.347 61.300 -0.013 0.000 1.093 170 I CB 2.134 40.257 38.000 0.205 0.000 1.267 170 I HN 0.230 nan 8.210 nan 0.000 0.431 171 V N 6.794 126.532 119.914 -0.293 0.000 2.357 171 V HA 0.416 4.535 4.120 -0.002 0.000 0.284 171 V C -0.143 175.608 176.094 -0.571 0.000 1.018 171 V CA -0.490 61.521 62.300 -0.482 0.000 0.841 171 V CB 1.565 32.998 31.823 -0.650 0.000 0.991 171 V HN 0.718 nan 8.190 nan 0.000 0.437 172 M N 6.889 126.125 119.600 -0.605 0.000 2.205 172 M HA 0.638 5.117 4.480 -0.002 0.000 0.344 172 M C -1.752 174.348 176.300 -0.333 0.000 1.085 172 M CA -0.436 54.454 55.300 -0.683 0.000 1.001 172 M CB 1.153 33.463 32.600 -0.484 0.000 1.626 172 M HN 0.524 nan 8.290 nan 0.000 0.442 173 L N 4.514 125.552 121.223 -0.307 0.000 2.313 173 L HA 0.740 5.078 4.340 -0.002 0.000 0.283 173 L C -0.174 176.668 176.870 -0.046 0.000 1.013 173 L CA -0.421 54.358 54.840 -0.102 0.000 0.816 173 L CB 1.853 43.714 42.059 -0.329 0.000 1.236 173 L HN 0.771 nan 8.230 nan 0.000 0.419 174 T N 1.278 115.900 114.554 0.113 0.000 2.769 174 T HA 0.257 4.606 4.350 -0.002 0.000 0.306 174 T C -1.824 172.968 174.700 0.152 0.000 1.400 174 T CA -0.471 61.687 62.100 0.097 0.000 1.007 174 T CB 2.222 71.147 68.868 0.095 0.000 1.392 174 T HN 0.622 nan 8.240 nan 0.000 0.500 175 Q N 1.763 121.633 119.800 0.115 0.000 2.345 175 Q HA 0.701 5.040 4.340 -0.002 0.000 0.268 175 Q C 0.324 176.373 176.000 0.082 0.000 1.054 175 Q CA -0.578 55.289 55.803 0.108 0.000 0.835 175 Q CB 1.456 30.258 28.738 0.107 0.000 1.339 175 Q HN 0.926 nan 8.270 nan 0.000 0.447 185 H N 3.181 122.039 119.070 -0.354 0.000 3.014 185 H HA 0.451 5.006 4.556 -0.002 0.000 0.266 185 H C 0.433 175.351 175.328 -0.684 0.000 1.455 185 H CA 0.691 56.185 56.048 -0.923 0.000 1.402 185 H CB 0.244 29.522 29.762 -0.808 0.000 1.626 185 H HN 0.802 nan 8.280 nan 0.000 0.520 186 Y N 0.032 120.086 120.300 -0.410 0.000 2.490 186 Y HA 0.130 4.679 4.550 -0.002 0.000 0.281 186 Y C -0.189 175.808 175.900 0.162 0.000 1.174 186 Y CA -1.315 56.727 58.100 -0.096 0.000 1.295 186 Y CB -0.426 37.888 38.460 -0.243 0.000 1.062 186 Y HN 0.387 nan 8.280 nan 0.000 0.522 187 W N 1.527 122.755 121.300 -0.120 0.000 2.647 187 W HA 0.818 5.477 4.660 -0.001 0.000 0.353 187 W C -2.963 173.645 176.519 0.149 0.000 1.080 187 W CA -3.087 54.292 57.345 0.057 0.000 1.208 187 W CB 0.375 29.734 29.460 -0.169 0.000 1.396 187 W HN -0.295 nan 8.180 nan 0.000 0.573 188 P HA 0.243 nan 4.420 nan 0.000 0.280 188 P C 0.348 177.745 177.300 0.162 0.000 1.272 188 P CA -0.221 62.990 63.100 0.184 0.000 0.819 188 P CB 2.043 33.860 31.700 0.195 0.000 1.122 189 T N -0.728 113.866 114.554 0.067 0.000 2.770 189 T HA -0.118 4.231 4.350 -0.002 0.000 0.263 189 T C 1.408 176.158 174.700 0.083 0.000 1.039 189 T CA 1.668 63.809 62.100 0.069 0.000 1.142 189 T CB -0.026 68.845 68.868 0.005 0.000 0.868 189 T HN 0.663 nan 8.240 nan 0.000 0.435 190 E N -0.186 120.050 120.200 0.061 0.000 3.100 190 E HA 0.205 4.554 4.350 -0.002 0.000 0.191 190 E C 0.227 176.860 176.600 0.055 0.000 1.097 190 E CA -0.102 56.330 56.400 0.054 0.000 1.339 190 E CB 0.823 30.540 29.700 0.029 0.000 1.330 190 E HN 0.279 nan 8.360 nan 0.000 0.511 191 E N 0.178 120.399 120.200 0.036 0.000 2.335 191 E HA 0.309 4.658 4.350 -0.002 0.000 0.280 191 E C -1.709 174.882 176.600 -0.014 0.000 0.918 191 E CA -0.483 55.930 56.400 0.023 0.000 0.765 191 E CB 1.882 31.586 29.700 0.007 0.000 1.218 191 E HN 0.118 nan 8.360 nan 0.000 0.425 192 E N 1.706 121.885 120.200 -0.037 0.000 2.407 192 E HA 0.411 4.760 4.350 -0.002 0.000 0.279 192 E C -1.786 174.640 176.600 -0.289 0.000 1.012 192 E CA -0.527 55.753 56.400 -0.200 0.000 0.800 192 E CB 2.137 31.659 29.700 -0.296 0.000 1.276 192 E HN 0.284 nan 8.360 nan 0.000 0.452 193 T N 2.970 117.294 114.554 -0.383 0.000 2.767 193 T HA 0.462 4.811 4.350 -0.002 0.000 0.284 193 T C -1.232 173.208 174.700 -0.434 0.000 0.973 193 T CA -0.191 61.749 62.100 -0.267 0.000 0.996 193 T CB 0.108 68.889 68.868 -0.144 0.000 0.927 193 T HN 0.310 nan 8.240 nan 0.000 0.456 194 Y N 2.051 122.397 120.300 0.076 0.000 2.447 194 Y HA 0.511 5.060 4.550 -0.002 0.000 0.325 194 Y C 1.178 177.191 175.900 0.188 0.000 0.976 194 Y CA -0.411 57.795 58.100 0.176 0.000 1.280 194 Y CB 1.113 39.760 38.460 0.312 0.000 1.104 194 Y HN 1.007 nan 8.280 nan 0.000 0.486 195 G N 4.005 112.923 108.800 0.196 0.000 2.591 195 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.298 195 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.298 195 G C -1.412 173.446 174.900 -0.069 0.000 1.195 195 G CA 0.145 45.287 45.100 0.071 0.000 0.989 195 G HN 0.539 nan 8.290 nan 0.000 0.551 196 P HA 0.260 nan 4.420 nan 0.000 0.249 196 P C 0.016 177.060 177.300 -0.427 0.000 1.229 196 P CA 0.471 63.344 63.100 -0.378 0.000 0.788 196 P CB 0.011 31.433 31.700 -0.462 0.000 1.072 197 F N 0.693 120.673 119.950 0.050 0.000 2.404 197 F HA 0.446 4.971 4.527 -0.002 0.000 0.339 197 F C 1.054 176.849 175.800 -0.009 0.000 1.105 197 F CA -0.974 57.025 58.000 -0.001 0.000 1.087 197 F CB 0.982 39.985 39.000 0.005 0.000 1.143 197 F HN -0.222 nan 8.300 nan 0.000 0.491 198 Q N 3.884 123.769 119.800 0.142 0.000 2.314 198 Q HA 0.500 4.839 4.340 -0.002 0.000 0.259 198 Q C -1.327 174.705 176.000 0.053 0.000 0.951 198 Q CA -0.456 55.385 55.803 0.064 0.000 0.909 198 Q CB 0.857 29.606 28.738 0.019 0.000 1.236 198 Q HN 0.538 nan 8.270 nan 0.000 0.444 199 I N 4.285 124.875 120.570 0.034 0.000 2.404 199 I HA 0.501 4.670 4.170 -0.002 0.000 0.293 199 I C -0.209 175.929 176.117 0.035 0.000 0.992 199 I CA -0.567 60.715 61.300 -0.030 0.000 1.149 199 I CB 1.566 39.464 38.000 -0.170 0.000 1.315 199 I HN 0.709 nan 8.210 nan 0.000 0.446 200 R N 4.868 125.388 120.500 0.034 0.000 2.686 200 R HA 0.606 4.945 4.340 -0.002 0.000 0.286 200 R C -0.710 175.632 176.300 0.069 0.000 0.969 200 R CA -0.879 55.254 56.100 0.055 0.000 0.898 200 R CB 3.353 33.681 30.300 0.046 0.000 1.183 200 R HN 0.616 nan 8.270 nan 0.000 0.456 201 I N 1.775 122.395 120.570 0.083 0.000 2.315 201 I HA 0.063 4.232 4.170 -0.002 0.000 0.291 201 I C 0.574 176.731 176.117 0.066 0.000 1.006 201 I CA 0.051 61.402 61.300 0.084 0.000 1.265 201 I CB 1.595 39.661 38.000 0.111 0.000 1.387 201 I HN 0.512 nan 8.210 nan 0.000 0.475 202 Q N 3.651 123.487 119.800 0.061 0.000 2.259 202 Q HA 0.174 4.513 4.340 -0.002 0.000 0.201 202 Q C -0.091 175.939 176.000 0.050 0.000 0.938 202 Q CA 0.647 56.482 55.803 0.052 0.000 0.872 202 Q CB -0.073 28.696 28.738 0.052 0.000 0.971 202 Q HN 0.896 nan 8.270 nan 0.000 0.494 203 D N -1.799 118.632 120.400 0.053 0.000 2.655 203 D HA 0.494 5.132 4.640 -0.002 0.000 0.229 203 D C -1.484 174.847 176.300 0.052 0.000 1.229 203 D CA -0.460 53.570 54.000 0.050 0.000 0.807 203 D CB 1.576 42.404 40.800 0.047 0.000 1.514 203 D HN 0.049 nan 8.370 nan 0.000 0.444 204 M N 3.314 122.944 119.600 0.050 0.000 2.213 204 M HA 0.337 4.816 4.480 -0.002 0.000 0.286 204 M C -2.007 174.322 176.300 0.048 0.000 1.008 204 M CA -0.574 54.757 55.300 0.051 0.000 0.937 204 M CB 1.568 34.203 32.600 0.059 0.000 1.600 204 M HN 0.485 nan 8.290 nan 0.000 0.450 205 K N 3.136 123.567 120.400 0.052 0.000 2.413 205 K HA 0.391 4.710 4.320 -0.002 0.000 0.257 205 K C -1.242 175.381 176.600 0.037 0.000 0.946 205 K CA -0.132 56.181 56.287 0.044 0.000 0.823 205 K CB 1.648 34.179 32.500 0.052 0.000 1.109 205 K HN 0.594 nan 8.250 nan 0.000 0.427 206 E N 2.767 122.974 120.200 0.012 0.000 2.130 206 E HA 0.121 4.470 4.350 -0.002 0.000 0.284 206 E C -0.432 176.126 176.600 -0.070 0.000 1.018 206 E CA -0.542 55.848 56.400 -0.017 0.000 0.817 206 E CB 1.014 30.707 29.700 -0.012 0.000 1.078 206 E HN 0.634 nan 8.360 nan 0.000 0.396 207 C N 4.534 123.741 119.300 -0.155 0.000 2.349 207 C HA 0.516 4.975 4.460 -0.002 0.000 0.361 207 C C -0.991 173.818 174.990 -0.302 0.000 1.189 207 C CA -2.150 56.694 59.018 -0.291 0.000 2.155 207 C CB 0.798 28.180 27.740 -0.598 0.000 2.336 207 C HN 0.634 nan 8.230 nan 0.000 0.540 208 P HA -0.094 nan 4.420 nan 0.000 0.216 208 P C 0.483 177.652 177.300 -0.218 0.000 1.150 208 P CA 1.755 64.741 63.100 -0.189 0.000 0.843 208 P CB 0.142 31.759 31.700 -0.138 0.000 0.787 209 E N -3.602 116.401 120.200 -0.328 0.000 2.601 209 E HA 0.155 4.504 4.350 -0.002 0.000 0.219 209 E C -0.307 176.168 176.600 -0.209 0.000 0.964 209 E CA -0.224 56.022 56.400 -0.257 0.000 1.050 209 E CB 0.418 30.079 29.700 -0.066 0.000 1.068 209 E HN 0.378 nan 8.360 nan 0.000 0.496 210 Y N -3.518 116.749 120.300 -0.054 0.000 2.677 210 Y HA 0.600 5.149 4.550 -0.002 0.000 0.334 210 Y C -0.860 175.043 175.900 0.005 0.000 1.196 210 Y CA -1.534 56.561 58.100 -0.008 0.000 1.059 210 Y CB 0.843 39.388 38.460 0.141 0.000 1.315 210 Y HN -0.357 nan 8.280 nan 0.000 0.455 211 T N 2.173 116.863 114.554 0.227 0.000 2.779 211 T HA 0.582 4.931 4.350 -0.002 0.000 0.280 211 T C -1.015 173.792 174.700 0.179 0.000 0.987 211 T CA -0.671 61.514 62.100 0.143 0.000 0.966 211 T CB 1.353 70.269 68.868 0.080 0.000 0.933 211 T HN 0.582 nan 8.240 nan 0.000 0.442 212 V N 4.966 124.983 119.914 0.171 0.000 2.370 212 V HA 0.455 4.573 4.120 -0.002 0.000 0.279 212 V C 0.300 176.442 176.094 0.081 0.000 1.029 212 V CA -0.724 61.656 62.300 0.133 0.000 0.870 212 V CB 0.977 32.895 31.823 0.158 0.000 0.984 212 V HN 0.698 nan 8.190 nan 0.000 0.451 213 R N 3.570 124.109 120.500 0.065 0.000 2.514 213 R HA 0.512 4.851 4.340 -0.002 0.000 0.301 213 R C -0.790 175.550 176.300 0.067 0.000 0.962 213 R CA -0.766 55.355 56.100 0.035 0.000 0.882 213 R CB 1.678 31.934 30.300 -0.075 0.000 1.143 213 R HN 0.572 nan 8.270 nan 0.000 0.452 214 Q N 3.704 123.542 119.800 0.064 0.000 2.331 214 Q HA 0.372 4.711 4.340 -0.002 0.000 0.257 214 Q C -0.585 175.461 176.000 0.077 0.000 0.957 214 Q CA -0.211 55.636 55.803 0.074 0.000 0.923 214 Q CB 1.667 30.444 28.738 0.064 0.000 1.212 214 Q HN 0.458 nan 8.270 nan 0.000 0.443 215 L N 1.217 122.498 121.223 0.097 0.000 2.303 215 L HA 0.668 5.007 4.340 -0.002 0.000 0.266 215 L C 0.398 177.323 176.870 0.091 0.000 1.011 215 L CA -0.948 53.950 54.840 0.096 0.000 0.818 215 L CB 2.005 44.140 42.059 0.128 0.000 1.326 215 L HN 0.538 nan 8.230 nan 0.000 0.435 216 T N -0.934 113.664 114.554 0.073 0.000 2.887 216 T HA 0.703 5.052 4.350 -0.002 0.000 0.288 216 T C -0.729 174.011 174.700 0.067 0.000 1.021 216 T CA -0.601 61.549 62.100 0.084 0.000 1.000 216 T CB 2.281 71.199 68.868 0.085 0.000 1.034 216 T HN 0.538 nan 8.240 nan 0.000 0.467 217 I N 1.442 122.089 120.570 0.128 0.000 2.465 217 I HA 0.552 4.721 4.170 -0.002 0.000 0.291 217 I C -0.953 175.362 176.117 0.330 0.000 1.014 217 I CA -0.777 60.617 61.300 0.156 0.000 1.093 217 I CB 1.925 40.017 38.000 0.154 0.000 1.267 217 I HN 0.861 nan 8.210 nan 0.000 0.431 218 Q N 6.116 126.065 119.800 0.247 0.000 2.337 218 Q HA 0.363 4.702 4.340 -0.002 0.000 0.270 218 Q C -2.201 173.867 176.000 0.113 0.000 1.043 218 Q CA -0.735 55.204 55.803 0.226 0.000 0.794 218 Q CB 2.271 31.085 28.738 0.128 0.000 1.281 218 Q HN 0.682 nan 8.270 nan 0.000 0.446 219 Y N 4.861 125.038 120.300 -0.206 0.000 2.346 219 Y HA 0.253 4.802 4.550 -0.002 0.000 0.332 219 Y C -0.148 175.665 175.900 -0.145 0.000 0.985 219 Y CA -0.169 57.702 58.100 -0.382 0.000 1.112 219 Y CB 0.951 38.823 38.460 -0.980 0.000 1.170 219 Y HN 0.910 nan 8.280 nan 0.000 0.447 220 Q N 1.977 121.342 119.800 -0.725 0.000 1.802 220 Q HA -0.323 4.016 4.340 -0.002 0.000 0.387 220 Q C 1.436 177.347 176.000 -0.148 0.000 0.822 220 Q CA 1.991 57.518 55.803 -0.460 0.000 0.840 220 Q CB -0.973 27.460 28.738 -0.509 0.000 3.553 220 Q HN 0.922 nan 8.270 nan 0.000 0.735 221 E N 1.958 122.128 120.200 -0.049 0.000 2.358 221 E HA -0.041 4.308 4.350 -0.002 0.000 0.195 221 E C 0.398 177.062 176.600 0.105 0.000 1.010 221 E CA 1.025 57.441 56.400 0.027 0.000 0.856 221 E CB 0.035 29.755 29.700 0.035 0.000 0.795 221 E HN 0.514 nan 8.360 nan 0.000 0.504 222 E N 0.855 121.177 120.200 0.203 0.000 2.156 222 E HA 0.292 4.641 4.350 -0.002 0.000 0.279 222 E C -0.898 175.948 176.600 0.409 0.000 0.965 222 E CA -0.590 56.005 56.400 0.326 0.000 0.789 222 E CB 0.959 30.955 29.700 0.493 0.000 1.098 222 E HN -0.004 nan 8.360 nan 0.000 0.397 223 R N 3.998 124.667 120.500 0.281 0.000 2.534 223 R HA 0.446 4.785 4.340 -0.002 0.000 0.301 223 R C -0.919 175.501 176.300 0.199 0.000 0.961 223 R CA -0.617 55.642 56.100 0.264 0.000 0.871 223 R CB 1.136 31.532 30.300 0.160 0.000 1.170 223 R HN 0.535 nan 8.270 nan 0.000 0.446 224 R N 1.657 122.281 120.500 0.207 0.000 2.740 224 R HA 0.397 4.736 4.340 -0.002 0.000 0.282 224 R C -0.751 175.609 176.300 0.098 0.000 0.969 224 R CA -0.907 55.252 56.100 0.098 0.000 0.918 224 R CB 2.430 32.735 30.300 0.008 0.000 1.175 224 R HN 0.540 nan 8.270 nan 0.000 0.464 225 S N 0.967 116.706 115.700 0.065 0.000 2.565 225 S HA 0.390 4.859 4.470 -0.002 0.000 0.274 225 S C -0.404 174.244 174.600 0.081 0.000 1.309 225 S CA -0.627 57.616 58.200 0.072 0.000 1.043 225 S CB 1.349 64.583 63.200 0.056 0.000 0.939 225 S HN 0.252 nan 8.310 nan 0.000 0.504 226 V N 3.133 123.114 119.914 0.112 0.000 2.569 226 V HA 0.368 4.487 4.120 -0.002 0.000 0.301 226 V C -0.153 176.029 176.094 0.147 0.000 1.044 226 V CA -0.873 61.514 62.300 0.145 0.000 0.874 226 V CB 1.768 33.736 31.823 0.243 0.000 1.002 226 V HN 0.806 nan 8.190 nan 0.000 0.424 227 K N 4.066 124.534 120.400 0.114 0.000 2.234 227 K HA 0.358 4.676 4.320 -0.002 0.000 0.282 227 K C -0.714 175.961 176.600 0.125 0.000 1.039 227 K CA -0.439 55.908 56.287 0.101 0.000 0.928 227 K CB 0.539 33.072 32.500 0.055 0.000 1.039 227 K HN 0.868 nan 8.250 nan 0.000 0.470 228 H N 5.733 124.807 119.070 0.008 0.000 2.547 228 H HA 0.340 4.895 4.556 -0.002 0.000 0.342 228 H C -1.160 174.110 175.328 -0.097 0.000 1.048 228 H CA -0.654 55.369 56.048 -0.041 0.000 1.204 228 H CB 0.743 30.451 29.762 -0.090 0.000 1.493 228 H HN 0.558 nan 8.280 nan 0.000 0.511 229 I N 6.734 127.074 120.570 -0.384 0.000 2.389 229 I HA 0.206 4.375 4.170 -0.002 0.000 0.288 229 I C -0.417 175.503 176.117 -0.328 0.000 0.999 229 I CA -0.606 60.544 61.300 -0.250 0.000 1.129 229 I CB 2.192 40.026 38.000 -0.278 0.000 1.288 229 I HN 0.317 nan 8.210 nan 0.000 0.444 230 L N 7.022 128.181 121.223 -0.106 0.000 2.276 230 L HA 0.491 4.830 4.340 -0.002 0.000 0.286 230 L C -1.343 175.607 176.870 0.132 0.000 1.024 230 L CA -0.572 54.241 54.840 -0.045 0.000 0.826 230 L CB 1.060 43.114 42.059 -0.009 0.000 1.211 230 L HN 0.497 nan 8.230 nan 0.000 0.422 231 F N 5.074 125.017 119.950 -0.011 0.000 2.361 231 F HA 0.409 4.935 4.527 -0.002 0.000 0.364 231 F C 0.382 176.253 175.800 0.120 0.000 1.120 231 F CA 0.053 58.116 58.000 0.104 0.000 1.102 231 F CB 1.461 40.524 39.000 0.104 0.000 1.183 231 F HN 0.502 nan 8.300 nan 0.000 0.476 232 S N 4.356 119.981 115.700 -0.124 0.000 2.647 232 S HA 0.682 5.151 4.470 -0.002 0.000 0.284 232 S C 0.613 175.135 174.600 -0.130 0.000 1.134 232 S CA 0.081 58.260 58.200 -0.037 0.000 1.027 232 S CB 1.079 64.270 63.200 -0.016 0.000 1.180 232 S HN 1.746 nan 8.310 nan 0.000 0.521 233 A N -0.323 122.486 122.820 -0.019 0.000 2.783 233 A HA -0.148 4.171 4.320 -0.002 0.000 0.292 233 A C -0.281 177.400 177.584 0.161 0.000 1.495 233 A CA 1.245 53.285 52.037 0.004 0.000 0.787 233 A CB -2.190 16.743 19.000 -0.112 0.000 1.017 233 A HN 0.831 nan 8.150 nan 0.000 0.516 234 W N 0.541 121.881 121.300 0.068 0.000 2.516 234 W HA 0.549 5.208 4.660 -0.002 0.000 0.293 234 W C -3.148 173.401 176.519 0.050 0.000 1.006 234 W CA -2.737 54.673 57.345 0.109 0.000 1.483 234 W CB 1.038 30.641 29.460 0.240 0.000 1.316 234 W HN 0.168 nan 8.180 nan 0.000 0.411 235 P HA 0.223 nan 4.420 nan 0.000 0.275 235 P C -0.076 177.287 177.300 0.106 0.000 1.228 235 P CA 0.061 63.267 63.100 0.177 0.000 0.786 235 P CB 0.799 32.586 31.700 0.145 0.000 0.927 236 A N 2.503 125.329 122.820 0.010 0.000 2.555 236 A HA 0.033 4.352 4.320 -0.002 0.000 0.233 236 A C 0.275 177.850 177.584 -0.015 0.000 1.060 236 A CA 0.481 52.446 52.037 -0.120 0.000 0.759 236 A CB -1.228 17.715 19.000 -0.095 0.000 0.995 236 A HN 0.855 nan 8.150 nan 0.000 0.506 237 H N -1.352 117.715 119.070 -0.006 0.000 3.179 237 H HA -0.182 4.373 4.556 -0.002 0.000 0.250 237 H C 0.321 175.675 175.328 0.044 0.000 1.142 237 H CA 1.808 57.866 56.048 0.017 0.000 1.165 237 H CB -1.676 28.090 29.762 0.006 0.000 1.253 237 H HN 0.807 nan 8.280 nan 0.000 0.325 238 Q N -0.510 119.376 119.800 0.144 0.000 2.892 238 Q HA 0.586 4.925 4.340 -0.002 0.000 0.307 238 Q C 0.304 176.417 176.000 0.189 0.000 1.039 238 Q CA -0.421 55.461 55.803 0.132 0.000 0.792 238 Q CB 2.253 31.066 28.738 0.124 0.000 1.504 238 Q HN 0.292 nan 8.270 nan 0.000 0.487 239 T N -2.229 112.292 114.554 -0.055 0.000 2.948 239 T HA 0.619 4.968 4.350 -0.002 0.000 0.285 239 T C -2.555 171.735 174.700 -0.684 0.000 1.019 239 T CA -2.047 59.782 62.100 -0.451 0.000 1.013 239 T CB 1.156 69.408 68.868 -1.027 0.000 1.117 239 T HN 0.168 nan 8.240 nan 0.000 0.533 240 P HA 0.226 nan 4.420 nan 0.000 0.271 240 P C 0.671 177.726 177.300 -0.407 0.000 1.244 240 P CA -0.270 62.355 63.100 -0.793 0.000 0.793 240 P CB 0.409 31.663 31.700 -0.744 0.000 0.984 241 E N -0.502 119.603 120.200 -0.159 0.000 2.118 241 E HA -0.094 4.255 4.350 -0.002 0.000 0.195 241 E C 0.485 177.102 176.600 0.028 0.000 0.992 241 E CA 1.305 57.669 56.400 -0.059 0.000 0.804 241 E CB 0.015 29.698 29.700 -0.028 0.000 0.741 241 E HN 0.579 nan 8.360 nan 0.000 0.458 242 S N -2.687 113.081 115.700 0.114 0.000 2.643 242 S HA 0.593 5.062 4.470 -0.002 0.000 0.270 242 S C 0.319 175.146 174.600 0.379 0.000 1.166 242 S CA -0.486 57.872 58.200 0.263 0.000 0.815 242 S CB 1.285 64.577 63.200 0.154 0.000 1.139 242 S HN -0.001 nan 8.310 nan 0.000 0.472 243 A N 0.739 123.744 122.820 0.309 0.000 1.970 243 A HA 0.361 4.679 4.320 -0.002 0.000 0.216 243 A C 2.073 179.715 177.584 0.097 0.000 1.170 243 A CA 1.550 53.674 52.037 0.144 0.000 0.645 243 A CB -1.670 17.236 19.000 -0.156 0.000 0.816 243 A HN 1.425 nan 8.150 nan 0.000 0.447 244 G N 0.931 109.788 108.800 0.095 0.000 2.553 244 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 244 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 244 G C -0.219 174.764 174.900 0.138 0.000 1.195 244 G CA 1.495 46.648 45.100 0.089 0.000 0.779 244 G HN 0.490 nan 8.290 nan 0.000 0.577 245 P HA -0.069 nan 4.420 nan 0.000 0.216 245 P C 2.023 179.540 177.300 0.362 0.000 1.150 245 P CA 0.631 63.924 63.100 0.322 0.000 0.837 245 P CB -0.116 31.797 31.700 0.355 0.000 0.786 246 L N -0.933 120.392 121.223 0.171 0.000 2.046 246 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 246 L C 2.147 179.023 176.870 0.009 0.000 1.077 246 L CA 1.774 56.580 54.840 -0.057 0.000 0.747 246 L CB -1.390 40.602 42.059 -0.112 0.000 0.896 246 L HN -0.124 nan 8.230 nan 0.000 0.432 247 L N -0.871 120.375 121.223 0.039 0.000 2.083 247 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 247 L C 2.730 179.653 176.870 0.088 0.000 1.083 247 L CA 1.138 55.997 54.840 0.032 0.000 0.752 247 L CB -0.485 41.607 42.059 0.055 0.000 0.899 247 L HN 0.245 nan 8.230 nan 0.000 0.433 248 R N -0.401 120.193 120.500 0.156 0.000 2.115 248 R HA -0.157 4.182 4.340 -0.002 0.000 0.230 248 R C 2.185 178.628 176.300 0.238 0.000 1.111 248 R CA 1.002 57.237 56.100 0.225 0.000 0.976 248 R CB -0.325 30.146 30.300 0.285 0.000 0.870 248 R HN 0.207 nan 8.270 nan 0.000 0.445 249 L N 0.550 121.886 121.223 0.188 0.000 2.056 249 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 249 L C 2.008 178.906 176.870 0.048 0.000 1.078 249 L CA 1.505 56.330 54.840 -0.026 0.000 0.749 249 L CB -0.286 41.713 42.059 -0.100 0.000 0.901 249 L HN -0.134 nan 8.230 nan 0.000 0.433 250 V N 0.379 120.355 119.914 0.103 0.000 2.287 250 V HA -0.329 3.790 4.120 -0.002 0.000 0.248 250 V C 2.844 178.956 176.094 0.030 0.000 1.053 250 V CA 1.774 64.103 62.300 0.049 0.000 1.027 250 V CB -1.492 30.242 31.823 -0.149 0.000 0.646 250 V HN 0.625 nan 8.190 nan 0.000 0.447 251 A N -0.122 122.722 122.820 0.039 0.000 1.908 251 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 251 A C 2.186 179.801 177.584 0.052 0.000 1.181 251 A CA 2.117 54.187 52.037 0.055 0.000 0.627 251 A CB -0.580 18.473 19.000 0.087 0.000 0.818 251 A HN 0.570 nan 8.150 nan 0.000 0.445 252 E N -0.023 120.201 120.200 0.040 0.000 2.097 252 E HA -0.155 4.194 4.350 -0.002 0.000 0.196 252 E C 1.808 178.401 176.600 -0.012 0.000 1.000 252 E CA 1.746 58.145 56.400 -0.002 0.000 0.804 252 E CB -0.464 29.120 29.700 -0.194 0.000 0.740 252 E HN 0.262 nan 8.360 nan 0.000 0.454 253 V N 1.214 121.129 119.914 0.003 0.000 2.295 253 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 253 V C 2.287 178.406 176.094 0.042 0.000 1.049 253 V CA 2.119 64.446 62.300 0.046 0.000 1.024 253 V CB -0.549 31.380 31.823 0.178 0.000 0.648 253 V HN 0.298 nan 8.190 nan 0.000 0.447 254 E N 0.222 120.443 120.200 0.036 0.000 2.085 254 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 254 E C 2.083 178.693 176.600 0.016 0.000 0.994 254 E CA 1.395 57.806 56.400 0.018 0.000 0.801 254 E CB -0.273 29.433 29.700 0.009 0.000 0.743 254 E HN 0.706 nan 8.360 nan 0.000 0.453 255 E N 0.898 121.113 120.200 0.025 0.000 2.478 255 E HA 0.004 4.353 4.350 -0.002 0.000 0.198 255 E C 0.096 176.710 176.600 0.024 0.000 1.046 255 E CA -0.087 56.329 56.400 0.027 0.000 0.870 255 E CB 0.156 29.880 29.700 0.040 0.000 0.818 255 E HN -0.043 nan 8.360 nan 0.000 0.527 256 S N 2.866 118.577 115.700 0.019 0.000 2.498 256 S HA 0.097 4.566 4.470 -0.002 0.000 0.281 256 S C -2.161 172.446 174.600 0.012 0.000 1.265 256 S CA -1.035 57.175 58.200 0.017 0.000 1.071 256 S CB 0.358 63.566 63.200 0.012 0.000 0.894 256 S HN 0.024 nan 8.310 nan 0.000 0.491 257 P HA 0.275 nan 4.420 nan 0.000 0.267 257 P C -0.335 176.966 177.300 0.002 0.000 1.205 257 P CA 0.075 63.180 63.100 0.009 0.000 0.765 257 P CB 0.226 31.934 31.700 0.013 0.000 0.828 258 E N 0.856 121.053 120.200 -0.004 0.000 2.081 258 E HA 0.514 4.862 4.350 -0.002 0.000 0.276 258 E C 1.115 177.708 176.600 -0.012 0.000 0.950 258 E CA 0.026 56.419 56.400 -0.012 0.000 0.776 258 E CB 0.115 29.803 29.700 -0.020 0.000 1.094 258 E HN 0.604 nan 8.360 nan 0.000 0.402 259 T N 0.433 114.979 114.554 -0.013 0.000 2.939 259 T HA 0.537 4.885 4.350 -0.002 0.000 0.254 259 T C 1.605 176.293 174.700 -0.020 0.000 1.041 259 T CA 1.158 63.251 62.100 -0.012 0.000 1.142 259 T CB -0.063 68.800 68.868 -0.009 0.000 0.874 259 T HN 1.234 nan 8.240 nan 0.000 0.452 260 A N 0.737 123.539 122.820 -0.030 0.000 2.507 260 A HA 0.601 4.920 4.320 -0.002 0.000 0.235 260 A C 2.057 179.621 177.584 -0.034 0.000 1.070 260 A CA 0.474 52.488 52.037 -0.038 0.000 0.768 260 A CB -0.156 18.812 19.000 -0.053 0.000 1.011 260 A HN 0.853 nan 8.150 nan 0.000 0.502 261 A N 0.972 123.772 122.820 -0.034 0.000 1.897 261 A HA 0.311 4.630 4.320 -0.002 0.000 0.215 261 A C 1.402 178.965 177.584 -0.034 0.000 1.181 261 A CA 2.059 54.078 52.037 -0.029 0.000 0.620 261 A CB -1.006 17.978 19.000 -0.026 0.000 0.821 261 A HN 2.029 nan 8.150 nan 0.000 0.443 262 H N 0.219 119.264 119.070 -0.042 0.000 2.736 262 H HA 0.599 5.154 4.556 -0.002 0.000 0.271 262 H C -2.795 172.499 175.328 -0.057 0.000 1.184 262 H CA -2.188 53.831 56.048 -0.048 0.000 1.378 262 H CB -0.611 29.121 29.762 -0.050 0.000 1.428 262 H HN 0.282 nan 8.280 nan 0.000 0.500 263 P HA 0.178 nan 4.420 nan 0.000 0.263 263 P C 1.103 178.360 177.300 -0.071 0.000 1.175 263 P CA 0.700 63.763 63.100 -0.062 0.000 0.761 263 P CB 0.938 32.601 31.700 -0.062 0.000 0.794 264 G N 3.481 112.239 108.800 -0.071 0.000 2.616 264 G HA2 0.399 4.358 3.960 -0.002 0.000 0.268 264 G HA3 0.399 4.358 3.960 -0.002 0.000 0.268 264 G C -2.507 172.353 174.900 -0.067 0.000 1.213 264 G CA -1.097 43.963 45.100 -0.067 0.000 0.926 264 G HN 0.324 nan 8.290 nan 0.000 0.523 265 P HA 0.155 nan 4.420 nan 0.000 0.268 265 P C -0.181 177.094 177.300 -0.041 0.000 1.205 265 P CA -0.036 63.039 63.100 -0.041 0.000 0.771 265 P CB 0.668 32.398 31.700 0.049 0.000 0.858 266 I N 2.213 122.751 120.570 -0.053 0.000 2.396 266 I HA 0.061 4.230 4.170 -0.002 0.000 0.289 266 I C 0.289 176.467 176.117 0.102 0.000 1.056 266 I CA -0.507 60.813 61.300 0.032 0.000 1.365 266 I CB 0.579 38.635 38.000 0.093 0.000 1.407 266 I HN 0.011 nan 8.210 nan 0.000 0.509 267 V N 8.001 127.943 119.914 0.047 0.000 2.508 267 V HA 0.161 4.280 4.120 -0.002 0.000 0.281 267 V C 0.204 176.332 176.094 0.057 0.000 1.041 267 V CA -0.223 62.107 62.300 0.050 0.000 1.016 267 V CB 1.318 33.141 31.823 0.001 0.000 0.984 267 V HN 0.409 nan 8.190 nan 0.000 0.478 268 V N 5.771 125.721 119.914 0.059 0.000 2.531 268 V HA 0.601 4.719 4.120 -0.002 0.000 0.301 268 V C -0.567 175.526 176.094 -0.001 0.000 1.034 268 V CA -0.671 61.593 62.300 -0.060 0.000 0.865 268 V CB 1.681 33.473 31.823 -0.051 0.000 0.995 268 V HN 1.164 nan 8.190 nan 0.000 0.424 269 H N 2.143 121.150 119.070 -0.104 0.000 2.980 269 H HA 0.914 5.469 4.556 -0.002 0.000 0.367 269 H C -0.518 174.740 175.328 -0.117 0.000 1.206 269 H CA -0.661 55.335 56.048 -0.086 0.000 1.126 269 H CB 1.748 31.480 29.762 -0.051 0.000 1.838 269 H HN 0.938 nan 8.280 nan 0.000 0.552 270 C N -0.030 119.310 119.300 0.067 0.000 3.314 270 C HA 0.624 5.083 4.460 -0.002 0.000 0.344 270 C C 1.784 176.818 174.990 0.074 0.000 1.461 270 C CA -0.156 58.864 59.018 0.003 0.000 1.249 270 C CB 1.128 28.756 27.740 -0.186 0.000 1.632 270 C HN 0.994 nan 8.230 nan 0.000 0.452 271 S N 0.379 116.115 115.700 0.059 0.000 2.368 271 S HA -0.166 4.303 4.470 -0.002 0.000 0.226 271 S C 1.840 176.572 174.600 0.220 0.000 1.044 271 S CA 2.864 61.142 58.200 0.129 0.000 1.062 271 S CB -0.680 62.615 63.200 0.160 0.000 0.931 271 S HN 1.558 nan 8.310 nan 0.000 0.440 272 A N -0.880 122.056 122.820 0.193 0.000 2.095 272 A HA 0.503 4.822 4.320 -0.002 0.000 0.212 272 A C 1.766 179.419 177.584 0.115 0.000 1.162 272 A CA 1.056 53.231 52.037 0.231 0.000 0.753 272 A CB -0.792 18.193 19.000 -0.026 0.000 0.840 272 A HN 1.486 nan 8.150 nan 0.000 0.468 273 G N -0.397 108.428 108.800 0.042 0.000 2.143 273 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.248 273 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.248 273 G C 0.708 175.610 174.900 0.002 0.000 0.991 273 G CA 0.927 46.039 45.100 0.020 0.000 0.689 273 G HN 1.290 nan 8.290 nan 0.000 0.522 274 I N -4.485 116.074 120.570 -0.018 0.000 4.398 274 I HA 0.488 4.657 4.170 -0.002 0.000 0.310 274 I C 2.027 178.114 176.117 -0.050 0.000 1.232 274 I CA 0.852 62.148 61.300 -0.007 0.000 1.312 274 I CB -0.367 37.675 38.000 0.071 0.000 1.347 274 I HN 0.037 nan 8.210 nan 0.000 0.454 275 G N 1.800 110.531 108.800 -0.116 0.000 2.499 275 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.213 275 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.213 275 G C 1.694 176.470 174.900 -0.206 0.000 1.230 275 G CA 0.488 45.502 45.100 -0.142 0.000 0.813 275 G HN 0.204 nan 8.290 nan 0.000 0.542 276 R N -0.194 120.059 120.500 -0.412 0.000 2.092 276 R HA 0.020 4.359 4.340 -0.002 0.000 0.231 276 R C 2.847 178.846 176.300 -0.502 0.000 1.119 276 R CA 1.546 57.173 56.100 -0.787 0.000 0.970 276 R CB -0.647 28.861 30.300 -1.321 0.000 0.864 276 R HN 0.266 nan 8.270 nan 0.000 0.440 277 T N 0.066 114.443 114.554 -0.295 0.000 2.684 277 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 277 T C 1.921 176.586 174.700 -0.059 0.000 1.036 277 T CA 1.609 63.624 62.100 -0.141 0.000 1.148 277 T CB -0.564 68.248 68.868 -0.093 0.000 0.863 277 T HN 0.557 nan 8.240 nan 0.000 0.436 278 G N 0.255 109.020 108.800 -0.058 0.000 2.440 278 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.218 278 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.218 278 G C 1.921 176.833 174.900 0.020 0.000 1.154 278 G CA 1.105 46.196 45.100 -0.017 0.000 0.767 278 G HN 0.548 nan 8.290 nan 0.000 0.552 279 C N -0.224 119.119 119.300 0.071 0.000 2.429 279 C HA 0.001 4.460 4.460 -0.002 0.000 0.277 279 C C 2.432 177.534 174.990 0.187 0.000 1.262 279 C CA 0.738 59.875 59.018 0.198 0.000 1.733 279 C CB -1.201 26.800 27.740 0.435 0.000 2.010 279 C HN 0.479 nan 8.230 nan 0.000 0.483 280 F N 1.541 121.531 119.950 0.065 0.000 2.113 280 F HA -0.058 4.468 4.527 -0.002 0.000 0.297 280 F C 2.086 177.806 175.800 -0.134 0.000 1.103 280 F CA 1.577 59.581 58.000 0.007 0.000 1.248 280 F CB -0.438 38.520 39.000 -0.070 0.000 0.999 280 F HN 0.139 nan 8.300 nan 0.000 0.475 281 I N 0.318 120.719 120.570 -0.281 0.000 2.252 281 I HA -0.251 3.917 4.170 -0.002 0.000 0.245 281 I C 2.702 178.576 176.117 -0.406 0.000 1.102 281 I CA 1.131 62.094 61.300 -0.560 0.000 1.385 281 I CB -0.931 36.716 38.000 -0.587 0.000 1.064 281 I HN 0.247 nan 8.210 nan 0.000 0.414 282 A N 0.373 123.061 122.820 -0.221 0.000 1.940 282 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 282 A C 2.374 179.841 177.584 -0.196 0.000 1.176 282 A CA 2.471 54.423 52.037 -0.143 0.000 0.631 282 A CB -1.092 17.884 19.000 -0.040 0.000 0.814 282 A HN 0.389 nan 8.150 nan 0.000 0.446 283 T N -0.820 113.587 114.554 -0.244 0.000 2.708 283 T HA -0.163 4.186 4.350 -0.002 0.000 0.266 283 T C 2.084 176.552 174.700 -0.386 0.000 1.037 283 T CA 1.651 63.578 62.100 -0.289 0.000 1.146 283 T CB -0.214 68.503 68.868 -0.253 0.000 0.865 283 T HN 0.606 nan 8.240 nan 0.000 0.435 284 R N 0.542 120.740 120.500 -0.503 0.000 2.066 284 R HA 0.027 4.366 4.340 -0.002 0.000 0.232 284 R C 2.411 178.558 176.300 -0.254 0.000 1.131 284 R CA 1.241 57.083 56.100 -0.431 0.000 0.955 284 R CB -0.406 29.616 30.300 -0.464 0.000 0.851 284 R HN 0.379 nan 8.270 nan 0.000 0.432 285 I N 0.230 120.698 120.570 -0.169 0.000 2.226 285 I HA -0.180 3.989 4.170 -0.002 0.000 0.245 285 I C 2.461 178.547 176.117 -0.051 0.000 1.100 285 I CA 1.449 62.731 61.300 -0.029 0.000 1.374 285 I CB -0.682 37.328 38.000 0.017 0.000 1.057 285 I HN 0.438 nan 8.210 nan 0.000 0.413 286 G N 0.174 108.896 108.800 -0.130 0.000 2.440 286 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.218 286 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.218 286 G C 1.704 176.497 174.900 -0.178 0.000 1.154 286 G CA 1.065 46.081 45.100 -0.140 0.000 0.767 286 G HN 0.415 nan 8.290 nan 0.000 0.552 287 C N 0.045 119.139 119.300 -0.343 0.000 2.429 287 C HA -0.034 4.425 4.460 -0.002 0.000 0.277 287 C C 2.970 177.805 174.990 -0.258 0.000 1.262 287 C CA 1.041 59.711 59.018 -0.579 0.000 1.733 287 C CB -0.951 26.131 27.740 -1.097 0.000 2.010 287 C HN 0.538 nan 8.230 nan 0.000 0.483 288 Q N 0.124 119.780 119.800 -0.240 0.000 2.084 288 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 288 Q C 2.356 178.180 176.000 -0.292 0.000 0.978 288 Q CA 1.446 57.068 55.803 -0.301 0.000 0.844 288 Q CB -0.213 28.301 28.738 -0.373 0.000 0.898 288 Q HN 0.723 nan 8.270 nan 0.000 0.426 289 Q N 0.294 120.066 119.800 -0.046 0.000 2.050 289 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 289 Q C 2.212 178.244 176.000 0.054 0.000 0.980 289 Q CA 1.036 56.913 55.803 0.123 0.000 0.840 289 Q CB -0.098 28.731 28.738 0.151 0.000 0.898 289 Q HN 0.390 nan 8.270 nan 0.000 0.424 290 L N 0.662 121.911 121.223 0.042 0.000 2.046 290 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 290 L C 2.588 179.500 176.870 0.069 0.000 1.077 290 L CA 1.283 56.169 54.840 0.076 0.000 0.747 290 L CB -0.335 41.813 42.059 0.148 0.000 0.896 290 L HN 0.177 nan 8.230 nan 0.000 0.432 291 K N 0.009 120.460 120.400 0.086 0.000 2.057 291 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 291 K C 2.061 178.650 176.600 -0.017 0.000 1.050 291 K CA 1.316 57.628 56.287 0.042 0.000 0.935 291 K CB -0.028 32.508 32.500 0.060 0.000 0.715 291 K HN 0.269 nan 8.250 nan 0.000 0.439 292 A N 1.042 123.829 122.820 -0.055 0.000 1.898 292 A HA -0.032 4.287 4.320 -0.002 0.000 0.214 292 A C 1.765 179.366 177.584 0.028 0.000 1.183 292 A CA 0.985 53.001 52.037 -0.036 0.000 0.622 292 A CB -0.092 18.859 19.000 -0.082 0.000 0.824 292 A HN 0.313 nan 8.150 nan 0.000 0.444 293 R N -2.180 118.350 120.500 0.050 0.000 2.419 293 R HA 0.284 4.623 4.340 -0.002 0.000 0.235 293 R C 1.090 177.415 176.300 0.042 0.000 0.899 293 R CA 0.499 56.634 56.100 0.058 0.000 1.048 293 R CB 0.327 30.678 30.300 0.085 0.000 1.182 293 R HN 0.624 nan 8.270 nan 0.000 0.544 294 G N 2.607 111.428 108.800 0.035 0.000 2.168 294 G HA2 -0.332 3.626 3.960 -0.002 0.000 0.257 294 G HA3 -0.332 3.626 3.960 -0.002 0.000 0.257 294 G C -0.174 174.749 174.900 0.039 0.000 0.997 294 G CA 1.040 46.158 45.100 0.031 0.000 0.708 294 G HN 0.550 nan 8.290 nan 0.000 0.520 295 E N -2.398 117.827 120.200 0.042 0.000 2.430 295 E HA 0.742 5.091 4.350 -0.002 0.000 0.279 295 E C -1.480 175.138 176.600 0.029 0.000 1.003 295 E CA -1.027 55.395 56.400 0.038 0.000 0.801 295 E CB 2.367 32.094 29.700 0.045 0.000 1.313 295 E HN 0.879 nan 8.360 nan 0.000 0.459 296 V N 0.962 120.879 119.914 0.005 0.000 2.760 296 V HA 0.397 4.516 4.120 -0.002 0.000 0.309 296 V C -1.852 174.224 176.094 -0.030 0.000 1.077 296 V CA -0.563 61.727 62.300 -0.018 0.000 0.910 296 V CB 2.035 33.821 31.823 -0.062 0.000 1.008 296 V HN 0.840 nan 8.190 nan 0.000 0.424 297 D N 5.232 125.622 120.400 -0.017 0.000 2.477 297 D HA 0.374 5.012 4.640 -0.002 0.000 0.239 297 D C 0.948 177.237 176.300 -0.019 0.000 1.102 297 D CA -0.175 53.823 54.000 -0.003 0.000 0.901 297 D CB 0.971 41.783 40.800 0.020 0.000 1.026 297 D HN 0.516 nan 8.370 nan 0.000 0.515 298 I N 2.395 122.920 120.570 -0.076 0.000 2.286 298 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 298 I C 2.143 178.319 176.117 0.098 0.000 1.104 298 I CA 0.345 61.578 61.300 -0.112 0.000 1.397 298 I CB -0.042 37.684 38.000 -0.457 0.000 1.072 298 I HN 0.360 nan 8.210 nan 0.000 0.417 299 L N 1.367 122.715 121.223 0.207 0.000 2.012 299 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 299 L C 2.318 179.286 176.870 0.164 0.000 1.073 299 L CA 2.356 57.382 54.840 0.310 0.000 0.748 299 L CB -1.314 40.937 42.059 0.320 0.000 0.891 299 L HN 0.201 nan 8.230 nan 0.000 0.431 300 G N -0.442 108.408 108.800 0.083 0.000 2.418 300 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 300 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 300 G C 1.658 176.576 174.900 0.031 0.000 1.158 300 G CA 1.091 46.205 45.100 0.024 0.000 0.771 300 G HN 0.487 nan 8.290 nan 0.000 0.545 301 I N 0.399 120.992 120.570 0.038 0.000 2.163 301 I HA -0.206 3.962 4.170 -0.002 0.000 0.243 301 I C 2.800 178.951 176.117 0.056 0.000 1.085 301 I CA 0.793 62.110 61.300 0.030 0.000 1.347 301 I CB -0.282 37.721 38.000 0.006 0.000 1.044 301 I HN 0.041 nan 8.210 nan 0.000 0.408 302 V N -0.050 119.935 119.914 0.119 0.000 2.343 302 V HA -0.316 3.803 4.120 -0.002 0.000 0.247 302 V C 2.571 178.713 176.094 0.081 0.000 1.051 302 V CA 1.785 64.171 62.300 0.142 0.000 1.036 302 V CB -0.667 31.328 31.823 0.286 0.000 0.654 302 V HN 0.579 nan 8.190 nan 0.000 0.451 303 C N -0.479 118.869 119.300 0.081 0.000 2.413 303 C HA -0.169 4.290 4.460 -0.002 0.000 0.276 303 C C 2.895 177.899 174.990 0.024 0.000 1.248 303 C CA 0.777 59.828 59.018 0.056 0.000 1.742 303 C CB -1.022 26.743 27.740 0.042 0.000 2.017 303 C HN 0.562 nan 8.230 nan 0.000 0.481 304 Q N 0.419 120.228 119.800 0.016 0.000 2.119 304 Q HA -0.021 4.318 4.340 -0.002 0.000 0.201 304 Q C 2.239 178.247 176.000 0.013 0.000 0.972 304 Q CA 1.186 56.993 55.803 0.007 0.000 0.847 304 Q CB -0.589 28.148 28.738 -0.001 0.000 0.903 304 Q HN 0.685 nan 8.270 nan 0.000 0.433 305 L N 0.397 121.629 121.223 0.016 0.000 2.042 305 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 305 L C 2.540 179.408 176.870 -0.004 0.000 1.076 305 L CA 1.179 56.025 54.840 0.010 0.000 0.749 305 L CB -0.393 41.670 42.059 0.007 0.000 0.893 305 L HN 0.180 nan 8.230 nan 0.000 0.432 306 R N 0.082 120.571 120.500 -0.018 0.000 2.120 306 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 306 R C 2.224 178.502 176.300 -0.038 0.000 1.123 306 R CA 1.066 57.131 56.100 -0.058 0.000 0.975 306 R CB -0.543 29.705 30.300 -0.086 0.000 0.866 306 R HN 0.402 nan 8.270 nan 0.000 0.446 307 L N 0.851 122.069 121.223 -0.010 0.000 2.083 307 L HA -0.200 4.138 4.340 -0.002 0.000 0.209 307 L C 1.680 178.559 176.870 0.015 0.000 1.083 307 L CA 1.260 56.102 54.840 0.004 0.000 0.752 307 L CB -0.377 41.687 42.059 0.009 0.000 0.899 307 L HN 0.081 nan 8.230 nan 0.000 0.433 308 D N -0.518 119.895 120.400 0.021 0.000 2.162 308 D HA -0.031 4.608 4.640 -0.002 0.000 0.203 308 D C 0.926 177.247 176.300 0.035 0.000 0.967 308 D CA 0.837 54.862 54.000 0.042 0.000 0.840 308 D CB 0.210 41.045 40.800 0.059 0.000 0.972 308 D HN 0.135 nan 8.370 nan 0.000 0.482 309 R N 0.067 120.576 120.500 0.014 0.000 2.523 309 R HA 0.422 4.761 4.340 -0.002 0.000 0.278 309 R C -0.399 175.886 176.300 -0.025 0.000 1.150 309 R CA -0.422 55.688 56.100 0.016 0.000 0.987 309 R CB 1.260 31.574 30.300 0.023 0.000 1.232 309 R HN -0.015 nan 8.270 nan 0.000 0.424 310 G N 1.145 109.930 108.800 -0.025 0.000 2.414 310 G HA2 0.334 4.292 3.960 -0.002 0.000 0.236 310 G HA3 0.334 4.292 3.960 -0.002 0.000 0.236 310 G C 1.027 175.688 174.900 -0.399 0.000 1.293 310 G CA 0.589 45.557 45.100 -0.220 0.000 0.869 310 G HN 1.211 nan 8.290 nan 0.000 0.556 311 G N 1.237 109.600 108.800 -0.728 0.000 2.179 311 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.260 311 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.260 311 G C 0.679 175.492 174.900 -0.145 0.000 0.977 311 G CA 0.384 45.109 45.100 -0.625 0.000 0.641 311 G HN 0.669 nan 8.290 nan 0.000 0.533 312 M N 0.595 120.139 119.600 -0.093 0.000 2.284 312 M HA 0.281 4.760 4.480 -0.002 0.000 0.351 312 M C 1.377 177.714 176.300 0.061 0.000 1.443 312 M CA 0.754 56.050 55.300 -0.007 0.000 1.031 312 M CB -0.671 31.923 32.600 -0.009 0.000 1.893 312 M HN 0.595 nan 8.290 nan 0.000 0.456 313 I N 2.646 123.273 120.570 0.095 0.000 8.155 313 I HA -0.324 3.845 4.170 -0.002 0.000 0.126 313 I C 0.795 177.078 176.117 0.277 0.000 1.850 313 I CA 0.184 61.595 61.300 0.184 0.000 2.041 313 I CB -0.628 37.550 38.000 0.296 0.000 3.776 313 I HN 0.798 nan 8.210 nan 0.000 0.170 314 Q N 2.430 122.340 119.800 0.184 0.000 2.302 314 Q HA 0.033 4.371 4.340 -0.002 0.000 0.202 314 Q C 0.966 177.152 176.000 0.310 0.000 0.936 314 Q CA 1.609 57.560 55.803 0.246 0.000 0.886 314 Q CB 0.521 29.338 28.738 0.130 0.000 0.986 314 Q HN 0.848 nan 8.270 nan 0.000 0.487 315 T N -4.435 110.141 114.554 0.038 0.000 2.907 315 T HA 0.620 4.968 4.350 -0.002 0.000 0.292 315 T C 0.683 174.927 174.700 -0.759 0.000 1.043 315 T CA -0.302 61.716 62.100 -0.137 0.000 1.003 315 T CB 1.833 70.702 68.868 0.001 0.000 1.084 315 T HN -0.001 nan 8.240 nan 0.000 0.483 316 A N 0.719 123.143 122.820 -0.661 0.000 1.940 316 A HA -0.065 4.253 4.320 -0.002 0.000 0.219 316 A C 2.146 179.591 177.584 -0.232 0.000 1.176 316 A CA 1.977 53.657 52.037 -0.594 0.000 0.631 316 A CB -1.062 17.876 19.000 -0.103 0.000 0.814 316 A HN 1.024 nan 8.150 nan 0.000 0.446 317 E N -0.311 119.817 120.200 -0.120 0.000 2.077 317 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 317 E C 2.145 178.766 176.600 0.034 0.000 0.989 317 E CA 1.420 57.809 56.400 -0.018 0.000 0.800 317 E CB -0.168 29.531 29.700 -0.002 0.000 0.746 317 E HN 0.781 nan 8.360 nan 0.000 0.452 318 Q N -0.703 119.096 119.800 -0.003 0.000 2.096 318 Q HA -0.219 4.120 4.340 -0.002 0.000 0.204 318 Q C 1.987 178.085 176.000 0.163 0.000 0.982 318 Q CA 1.718 57.578 55.803 0.096 0.000 0.850 318 Q CB -0.293 28.492 28.738 0.078 0.000 0.901 318 Q HN 0.391 nan 8.270 nan 0.000 0.422 319 Y N 1.569 121.788 120.300 -0.134 0.000 2.181 319 Y HA -0.248 4.300 4.550 -0.002 0.000 0.288 319 Y C 2.088 178.094 175.900 0.175 0.000 1.146 319 Y CA 1.741 59.837 58.100 -0.006 0.000 1.164 319 Y CB 0.004 38.349 38.460 -0.192 0.000 0.982 319 Y HN 0.105 nan 8.280 nan 0.000 0.515 320 Q N -1.491 118.383 119.800 0.122 0.000 2.119 320 Q HA -0.197 4.142 4.340 -0.002 0.000 0.201 320 Q C 2.120 178.193 176.000 0.122 0.000 0.972 320 Q CA 1.693 57.524 55.803 0.047 0.000 0.847 320 Q CB -0.444 28.311 28.738 0.028 0.000 0.903 320 Q HN 0.555 nan 8.270 nan 0.000 0.433 321 F N 0.881 120.843 119.950 0.021 0.000 2.234 321 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 321 F C 1.855 177.688 175.800 0.054 0.000 1.087 321 F CA 0.648 58.668 58.000 0.033 0.000 1.340 321 F CB -0.027 38.973 39.000 0.001 0.000 1.031 321 F HN 0.063 nan 8.300 nan 0.000 0.500 322 L N 0.349 121.648 121.223 0.126 0.000 2.042 322 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 322 L C 2.211 178.965 176.870 -0.194 0.000 1.076 322 L CA 2.123 56.932 54.840 -0.051 0.000 0.749 322 L CB -1.247 40.757 42.059 -0.092 0.000 0.893 322 L HN 0.155 nan 8.230 nan 0.000 0.432 323 H N -2.264 116.675 119.070 -0.220 0.000 2.353 323 H HA -0.182 4.373 4.556 -0.002 0.000 0.300 323 H C 2.192 177.409 175.328 -0.186 0.000 1.090 323 H CA 1.916 57.837 56.048 -0.213 0.000 1.327 323 H CB -0.357 29.276 29.762 -0.214 0.000 1.383 323 H HN 0.589 nan 8.280 nan 0.000 0.508 324 H N -0.036 118.933 119.070 -0.167 0.000 2.319 324 H HA -0.126 4.429 4.556 -0.002 0.000 0.299 324 H C 1.940 177.067 175.328 -0.335 0.000 1.092 324 H CA 2.268 58.157 56.048 -0.265 0.000 1.302 324 H CB -0.277 29.267 29.762 -0.364 0.000 1.373 324 H HN 0.223 nan 8.280 nan 0.000 0.497 325 T N 0.806 115.078 114.554 -0.471 0.000 2.720 325 T HA -0.123 4.226 4.350 -0.002 0.000 0.268 325 T C 2.178 176.712 174.700 -0.277 0.000 1.037 325 T CA 1.585 63.422 62.100 -0.438 0.000 1.144 325 T CB -0.285 68.363 68.868 -0.367 0.000 0.864 325 T HN 0.249 nan 8.240 nan 0.000 0.444 326 L N 0.583 121.667 121.223 -0.232 0.000 2.156 326 L HA 0.058 4.397 4.340 -0.002 0.000 0.208 326 L C 3.015 179.819 176.870 -0.111 0.000 1.095 326 L CA 0.809 55.561 54.840 -0.146 0.000 0.770 326 L CB -0.628 41.321 42.059 -0.184 0.000 0.914 326 L HN 0.220 nan 8.230 nan 0.000 0.439 327 A N 0.384 123.097 122.820 -0.179 0.000 1.933 327 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 327 A C 2.263 179.733 177.584 -0.191 0.000 1.175 327 A CA 1.428 53.359 52.037 -0.177 0.000 0.628 327 A CB -0.624 18.260 19.000 -0.193 0.000 0.814 327 A HN 0.347 nan 8.150 nan 0.000 0.444 328 L N -2.343 118.724 121.223 -0.261 0.000 2.027 328 L HA -0.186 4.152 4.340 -0.002 0.000 0.206 328 L C 2.597 179.401 176.870 -0.111 0.000 1.074 328 L CA 1.826 56.533 54.840 -0.222 0.000 0.745 328 L CB -0.726 41.151 42.059 -0.305 0.000 0.898 328 L HN 0.570 nan 8.230 nan 0.000 0.433 329 Y N 0.975 121.165 120.300 -0.184 0.000 2.207 329 Y HA -0.311 4.237 4.550 -0.002 0.000 0.287 329 Y C 2.479 178.311 175.900 -0.113 0.000 1.156 329 Y CA 1.227 59.246 58.100 -0.135 0.000 1.182 329 Y CB -0.303 38.075 38.460 -0.136 0.000 0.979 329 Y HN 0.128 nan 8.280 nan 0.000 0.521 330 A N 0.034 122.785 122.820 -0.114 0.000 1.978 330 A HA -0.161 4.157 4.320 -0.002 0.000 0.220 330 A C 2.460 179.925 177.584 -0.199 0.000 1.170 330 A CA 1.716 53.656 52.037 -0.161 0.000 0.636 330 A CB -1.680 17.270 19.000 -0.083 0.000 0.810 330 A HN 0.592 nan 8.150 nan 0.000 0.448 331 G N -1.202 107.492 108.800 -0.178 0.000 2.471 331 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.219 331 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.219 331 G C 1.452 176.248 174.900 -0.173 0.000 1.125 331 G CA 0.844 45.855 45.100 -0.148 0.000 0.775 331 G HN 0.673 nan 8.290 nan 0.000 0.548 332 Q N -0.609 119.034 119.800 -0.262 0.000 2.424 332 Q HA 0.287 4.625 4.340 -0.002 0.000 0.204 332 Q C 0.528 176.352 176.000 -0.292 0.000 0.933 332 Q CA -0.235 55.406 55.803 -0.269 0.000 0.929 332 Q CB 0.268 28.815 28.738 -0.318 0.000 1.037 332 Q HN 0.367 nan 8.270 nan 0.000 0.511 333 L N 2.085 123.115 121.223 -0.322 0.000 2.395 333 L HA 0.267 4.606 4.340 -0.002 0.000 0.269 333 L C -2.037 174.750 176.870 -0.138 0.000 1.133 333 L CA -2.194 52.498 54.840 -0.247 0.000 0.812 333 L CB 0.138 42.055 42.059 -0.237 0.000 1.125 333 L HN -0.100 nan 8.230 nan 0.000 0.452 334 P HA 0.058 nan 4.420 nan 0.000 0.268 334 P C -0.338 176.930 177.300 -0.054 0.000 1.204 334 P CA -0.073 62.988 63.100 -0.065 0.000 0.768 334 P CB 0.498 32.168 31.700 -0.050 0.000 0.842 335 E N 0.000 120.177 120.200 -0.039 0.000 2.725 335 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 335 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 335 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440