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 1i48_1_E DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.824 175.900 -0.127 0.000 1.272 50 Y CA 0.000 58.048 58.100 -0.087 0.000 1.940 50 Y CB 0.000 38.398 38.460 -0.104 0.000 1.050 51 A N 0.895 123.389 122.820 -0.543 0.000 2.561 51 A HA 0.343 4.663 4.320 -0.000 0.000 0.234 51 A C 1.126 178.478 177.584 -0.386 0.000 1.055 51 A CA 0.660 52.340 52.037 -0.595 0.000 0.756 51 A CB -0.368 17.990 19.000 -1.071 0.000 0.986 51 A HN 1.047 nan 8.150 nan 0.000 0.505 52 S N 1.261 116.828 115.700 -0.221 0.000 2.446 52 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 52 S C 1.011 175.584 174.600 -0.045 0.000 1.016 52 S CA 1.056 59.208 58.200 -0.080 0.000 0.943 52 S CB -0.573 62.637 63.200 0.017 0.000 0.786 52 S HN 1.129 nan 8.310 nan 0.000 0.508 53 F N 1.203 121.136 119.950 -0.029 0.000 2.695 53 F HA 0.602 5.129 4.527 -0.000 0.000 0.301 53 F C -0.072 175.723 175.800 -0.010 0.000 1.182 53 F CA -0.805 57.181 58.000 -0.023 0.000 1.412 53 F CB -0.522 38.456 39.000 -0.037 0.000 1.056 53 F HN 0.003 nan 8.300 nan 0.000 0.522 54 L N 1.766 122.819 121.223 -0.282 0.000 2.446 54 L HA 0.371 4.711 4.340 -0.000 0.000 0.268 54 L C 0.010 176.822 176.870 -0.097 0.000 0.975 54 L CA -0.257 54.468 54.840 -0.193 0.000 0.848 54 L CB 1.593 43.480 42.059 -0.286 0.000 1.225 54 L HN 0.167 nan 8.230 nan 0.000 0.410 55 N N 0.605 119.280 118.700 -0.043 0.000 2.159 55 N HA 0.027 4.767 4.740 -0.000 0.000 0.217 55 N C 0.105 175.600 175.510 -0.025 0.000 1.223 55 N CA -0.028 53.005 53.050 -0.028 0.000 0.896 55 N CB 1.585 40.066 38.487 -0.010 0.000 1.064 55 N HN 0.485 nan 8.380 nan 0.000 0.518 56 S N 0.383 116.066 115.700 -0.029 0.000 2.451 56 S HA 0.222 4.692 4.470 -0.000 0.000 0.301 56 S C 0.560 175.120 174.600 -0.068 0.000 1.116 56 S CA -0.480 57.702 58.200 -0.031 0.000 1.093 56 S CB 1.959 65.153 63.200 -0.009 0.000 1.017 56 S HN -0.109 nan 8.310 nan 0.000 0.482 57 D N 4.398 124.756 120.400 -0.071 0.000 2.154 57 D HA -0.096 4.544 4.640 -0.000 0.000 0.190 57 D C 2.064 178.244 176.300 -0.201 0.000 1.003 57 D CA 2.218 56.155 54.000 -0.104 0.000 0.849 57 D CB -0.826 39.928 40.800 -0.076 0.000 0.942 57 D HN 0.804 nan 8.370 nan 0.000 0.446 58 G N -0.088 108.541 108.800 -0.284 0.000 2.553 58 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 58 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 58 G C 1.861 176.423 174.900 -0.563 0.000 1.195 58 G CA 1.611 46.216 45.100 -0.825 0.000 0.779 58 G HN 0.302 nan 8.290 nan 0.000 0.577 59 S N -0.064 115.500 115.700 -0.227 0.000 2.374 59 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 59 S C 2.491 177.072 174.600 -0.031 0.000 1.037 59 S CA 1.311 59.485 58.200 -0.043 0.000 1.024 59 S CB -0.338 62.871 63.200 0.015 0.000 0.861 59 S HN 0.217 nan 8.310 nan 0.000 0.456 60 V N 2.054 121.905 119.914 -0.105 0.000 2.244 60 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 60 V C 2.657 178.647 176.094 -0.174 0.000 1.042 60 V CA 1.659 63.886 62.300 -0.122 0.000 1.006 60 V CB -1.331 30.418 31.823 -0.123 0.000 0.641 60 V HN 0.552 nan 8.190 nan 0.000 0.446 61 A N -0.727 121.972 122.820 -0.201 0.000 2.148 61 A HA -0.206 4.114 4.320 -0.000 0.000 0.222 61 A C 2.115 179.583 177.584 -0.193 0.000 1.161 61 A CA 2.053 53.972 52.037 -0.196 0.000 0.662 61 A CB -0.586 18.294 19.000 -0.200 0.000 0.799 61 A HN 0.592 nan 8.150 nan 0.000 0.466 62 I N -2.960 117.488 120.570 -0.202 0.000 2.729 62 I HA -0.026 4.144 4.170 -0.000 0.000 0.256 62 I C 1.852 177.756 176.117 -0.355 0.000 1.115 62 I CA 0.878 62.025 61.300 -0.254 0.000 1.446 62 I CB -0.050 37.806 38.000 -0.241 0.000 1.176 62 I HN 0.339 nan 8.210 nan 0.000 0.446 63 H N 0.316 119.322 119.070 -0.106 0.000 2.586 63 H HA 0.400 4.956 4.556 -0.000 0.000 0.273 63 H C 0.804 175.971 175.328 -0.270 0.000 0.997 63 H CA -0.030 55.969 56.048 -0.081 0.000 1.177 63 H CB 0.250 30.035 29.762 0.038 0.000 1.471 63 H HN 0.167 nan 8.280 nan 0.000 0.538 64 A N 1.075 123.678 122.820 -0.363 0.000 2.545 64 A HA 0.371 4.691 4.320 -0.000 0.000 0.253 64 A C 1.529 178.706 177.584 -0.680 0.000 1.074 64 A CA 0.745 52.277 52.037 -0.842 0.000 0.760 64 A CB -0.844 17.849 19.000 -0.512 0.000 1.005 64 A HN 0.688 nan 8.150 nan 0.000 0.506 65 G N 1.883 110.112 108.800 -0.952 0.000 2.198 65 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 65 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 65 G C 0.252 175.138 174.900 -0.023 0.000 1.025 65 G CA 1.025 45.992 45.100 -0.222 0.000 0.769 65 G HN 0.882 nan 8.290 nan 0.000 0.507 66 E N -2.045 118.185 120.200 0.050 0.000 3.968 66 E HA 0.185 4.535 4.350 -0.000 0.000 0.219 66 E C 2.052 178.787 176.600 0.225 0.000 1.310 66 E CA -0.116 56.353 56.400 0.115 0.000 1.622 66 E CB -0.038 29.687 29.700 0.042 0.000 1.730 66 E HN 0.072 nan 8.360 nan 0.000 0.629 67 R N 1.684 122.369 120.500 0.309 0.000 2.190 67 R HA -0.208 4.132 4.340 -0.000 0.000 0.255 67 R C 1.996 178.457 176.300 0.268 0.000 1.143 67 R CA 1.825 58.133 56.100 0.345 0.000 0.965 67 R CB -0.872 29.667 30.300 0.398 0.000 0.889 67 R HN 0.204 nan 8.270 nan 0.000 0.448 68 L N -2.299 119.109 121.223 0.309 0.000 1.971 68 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 68 L C 1.443 178.397 176.870 0.140 0.000 1.083 68 L CA 1.180 56.125 54.840 0.175 0.000 0.753 68 L CB -0.587 41.504 42.059 0.053 0.000 0.893 68 L HN 0.433 nan 8.230 nan 0.000 0.436 69 G N -2.092 106.804 108.800 0.159 0.000 2.725 69 G HA2 0.527 4.487 3.960 -0.000 0.000 0.288 69 G HA3 0.527 4.487 3.960 -0.000 0.000 0.288 69 G C -0.299 174.676 174.900 0.125 0.000 1.399 69 G CA -0.471 44.699 45.100 0.116 0.000 0.859 69 G HN 0.006 nan 8.290 nan 0.000 0.479 70 R N -1.130 119.427 120.500 0.096 0.000 2.555 70 R HA 0.264 4.604 4.340 -0.000 0.000 0.312 70 R C 1.400 177.751 176.300 0.085 0.000 0.938 70 R CA 0.674 56.829 56.100 0.091 0.000 1.112 70 R CB 0.890 31.240 30.300 0.083 0.000 1.535 70 R HN 1.333 nan 8.270 nan 0.000 0.525 71 G N 1.499 110.342 108.800 0.073 0.000 2.168 71 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 71 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 71 G C 0.378 175.321 174.900 0.072 0.000 0.997 71 G CA 0.580 45.719 45.100 0.065 0.000 0.708 71 G HN 0.375 nan 8.290 nan 0.000 0.520 72 I N 0.735 121.346 120.570 0.068 0.000 4.160 72 I HA 0.154 4.324 4.170 -0.000 0.000 0.325 72 I C 1.081 177.227 176.117 0.049 0.000 1.455 72 I CA 0.370 61.707 61.300 0.062 0.000 1.142 72 I CB 0.509 38.547 38.000 0.064 0.000 1.262 72 I HN 0.297 nan 8.210 nan 0.000 0.483 73 V N 2.404 122.347 119.914 0.047 0.000 4.492 73 V HA -0.235 3.885 4.120 -0.000 0.000 0.478 73 V C 0.095 176.211 176.094 0.037 0.000 0.803 73 V CA 1.320 63.645 62.300 0.041 0.000 1.847 73 V CB -2.154 29.689 31.823 0.034 0.000 2.145 73 V HN 0.714 nan 8.190 nan 0.000 0.499 74 T N 0.462 115.039 114.554 0.039 0.000 2.886 74 T HA 0.535 4.885 4.350 -0.000 0.000 0.330 74 T C -0.205 174.516 174.700 0.036 0.000 1.488 74 T CA -0.257 61.863 62.100 0.034 0.000 1.054 74 T CB 1.792 70.680 68.868 0.033 0.000 1.348 74 T HN 0.719 nan 8.240 nan 0.000 0.489 75 D N 0.190 120.608 120.400 0.030 0.000 2.319 75 D HA 0.387 5.027 4.640 -0.000 0.000 0.230 75 D C 0.792 177.113 176.300 0.034 0.000 1.094 75 D CA -0.359 53.660 54.000 0.031 0.000 0.856 75 D CB -0.325 40.489 40.800 0.024 0.000 0.915 75 D HN 0.853 nan 8.370 nan 0.000 0.517 76 A N 0.149 122.990 122.820 0.036 0.000 2.354 76 A HA 0.440 4.760 4.320 -0.000 0.000 0.269 76 A C 1.114 178.729 177.584 0.052 0.000 1.109 76 A CA -0.619 51.441 52.037 0.038 0.000 0.800 76 A CB 0.404 19.424 19.000 0.032 0.000 1.045 76 A HN 0.093 nan 8.150 nan 0.000 0.489 77 I N 1.000 121.602 120.570 0.053 0.000 2.193 77 I HA -0.097 4.073 4.170 -0.000 0.000 0.240 77 I C 1.967 178.124 176.117 0.067 0.000 1.084 77 I CA 1.849 63.187 61.300 0.064 0.000 1.365 77 I CB -0.312 37.724 38.000 0.059 0.000 1.064 77 I HN 0.827 nan 8.210 nan 0.000 0.410 78 T N -1.907 112.692 114.554 0.074 0.000 2.788 78 T HA 0.165 4.515 4.350 -0.000 0.000 0.280 78 T C 0.340 175.112 174.700 0.119 0.000 0.984 78 T CA -0.569 61.596 62.100 0.108 0.000 0.972 78 T CB 0.801 69.775 68.868 0.177 0.000 1.039 78 T HN -0.010 nan 8.240 nan 0.000 0.530 79 T N 3.859 118.517 114.554 0.173 0.000 2.780 79 T HA 0.427 4.777 4.350 -0.000 0.000 0.294 79 T C -2.218 172.570 174.700 0.148 0.000 0.949 79 T CA -0.874 61.316 62.100 0.149 0.000 1.074 79 T CB 0.725 69.676 68.868 0.138 0.000 0.910 79 T HN 0.585 nan 8.240 nan 0.000 0.501 80 P HA 0.190 nan 4.420 nan 0.000 0.275 80 P C -0.783 176.498 177.300 -0.030 0.000 1.227 80 P CA -0.377 62.715 63.100 -0.014 0.000 0.781 80 P CB 0.615 32.310 31.700 -0.008 0.000 0.906 81 V N 4.100 123.944 119.914 -0.117 0.000 2.353 81 V HA 0.068 4.188 4.120 -0.000 0.000 0.264 81 V C 0.613 176.653 176.094 -0.090 0.000 1.049 81 V CA -0.495 61.738 62.300 -0.111 0.000 0.896 81 V CB 0.983 32.680 31.823 -0.211 0.000 1.025 81 V HN 0.259 nan 8.190 nan 0.000 0.475 82 V N 5.518 125.390 119.914 -0.069 0.000 2.368 82 V HA 0.251 4.371 4.120 -0.000 0.000 0.266 82 V C 0.662 176.690 176.094 -0.111 0.000 1.045 82 V CA -0.374 61.876 62.300 -0.084 0.000 0.899 82 V CB 0.768 32.547 31.823 -0.072 0.000 1.006 82 V HN 0.804 nan 8.190 nan 0.000 0.470 83 N N 3.352 121.980 118.700 -0.121 0.000 3.301 83 N HA 0.176 4.916 4.740 -0.000 0.000 0.289 83 N C -0.077 175.326 175.510 -0.178 0.000 1.343 83 N CA 0.100 53.069 53.050 -0.134 0.000 1.136 83 N CB 1.228 39.648 38.487 -0.112 0.000 1.402 83 N HN 0.634 nan 8.380 nan 0.000 0.516 84 T N -0.922 113.480 114.554 -0.252 0.000 2.885 84 T HA 0.245 4.595 4.350 -0.000 0.000 0.285 84 T C 1.237 175.679 174.700 -0.429 0.000 1.019 84 T CA -0.501 61.383 62.100 -0.361 0.000 1.010 84 T CB 1.028 69.579 68.868 -0.527 0.000 1.022 84 T HN 0.274 nan 8.240 nan 0.000 0.466 85 S N 2.113 117.562 115.700 -0.419 0.000 2.517 85 S HA 0.618 5.088 4.470 -0.000 0.000 0.214 85 S C 0.546 174.723 174.600 -0.705 0.000 0.991 85 S CA 0.232 58.152 58.200 -0.467 0.000 0.906 85 S CB 0.051 63.060 63.200 -0.319 0.000 0.789 85 S HN 1.040 nan 8.310 nan 0.000 0.513 86 A N -0.139 122.271 122.820 -0.683 0.000 2.564 86 A HA 0.703 5.023 4.320 -0.000 0.000 0.291 86 A C -2.210 174.945 177.584 -0.716 0.000 1.102 86 A CA -0.918 50.757 52.037 -0.603 0.000 0.660 86 A CB 0.460 19.294 19.000 -0.277 0.000 1.283 86 A HN 0.333 nan 8.150 nan 0.000 0.430 87 Y N -0.119 120.108 120.300 -0.121 0.000 2.391 87 Y HA 0.585 5.135 4.550 -0.000 0.000 0.341 87 Y C 0.022 175.770 175.900 -0.253 0.000 0.965 87 Y CA -0.776 57.204 58.100 -0.201 0.000 1.067 87 Y CB 1.466 39.749 38.460 -0.296 0.000 1.199 87 Y HN 0.777 nan 8.280 nan 0.000 0.450 88 F N 0.434 120.281 119.950 -0.172 0.000 2.364 88 F HA 0.898 5.425 4.527 -0.000 0.000 0.316 88 F C -1.438 174.098 175.800 -0.439 0.000 1.133 88 F CA -1.594 56.325 58.000 -0.134 0.000 1.051 88 F CB 0.744 39.731 39.000 -0.020 0.000 1.342 88 F HN 0.167 nan 8.300 nan 0.000 0.507 89 F N 0.262 120.325 119.950 0.187 0.000 2.576 89 F HA 0.397 4.924 4.527 -0.000 0.000 0.313 89 F C 0.912 176.882 175.800 0.284 0.000 1.078 89 F CA -0.990 57.045 58.000 0.058 0.000 0.921 89 F CB 1.510 40.541 39.000 0.052 0.000 1.232 89 F HN 0.453 nan 8.300 nan 0.000 0.459 90 N N 1.280 120.189 118.700 0.348 0.000 2.142 90 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 90 N C -0.297 175.350 175.510 0.230 0.000 1.023 90 N CA 1.194 54.428 53.050 0.306 0.000 0.852 90 N CB 0.069 38.679 38.487 0.205 0.000 0.998 90 N HN 0.631 nan 8.380 nan 0.000 0.424 91 K N -2.110 118.415 120.400 0.208 0.000 2.551 91 K HA 0.384 4.704 4.320 -0.000 0.000 0.269 91 K C 0.372 177.039 176.600 0.112 0.000 0.949 91 K CA -0.631 55.740 56.287 0.140 0.000 0.849 91 K CB 0.944 33.504 32.500 0.100 0.000 1.411 91 K HN -0.316 nan 8.250 nan 0.000 0.432 92 T N -0.097 114.496 114.554 0.065 0.000 2.649 92 T HA -0.323 4.027 4.350 -0.000 0.000 0.268 92 T C 1.978 176.684 174.700 0.010 0.000 1.036 92 T CA 2.436 64.544 62.100 0.014 0.000 1.157 92 T CB -0.634 68.240 68.868 0.009 0.000 0.861 92 T HN 0.794 nan 8.240 nan 0.000 0.445 93 S N 1.915 117.635 115.700 0.033 0.000 2.380 93 S HA -0.295 4.175 4.470 -0.000 0.000 0.229 93 S C 1.940 176.571 174.600 0.052 0.000 1.043 93 S CA 1.794 60.015 58.200 0.035 0.000 1.038 93 S CB -0.609 62.616 63.200 0.041 0.000 0.872 93 S HN 0.659 nan 8.310 nan 0.000 0.456 94 E N 0.601 120.853 120.200 0.086 0.000 2.047 94 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 94 E C 2.124 178.812 176.600 0.147 0.000 0.987 94 E CA 1.192 57.677 56.400 0.142 0.000 0.799 94 E CB -0.346 29.477 29.700 0.204 0.000 0.752 94 E HN 0.492 nan 8.360 nan 0.000 0.449 95 L N 1.308 122.528 121.223 -0.005 0.000 2.043 95 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 95 L C 1.999 178.821 176.870 -0.081 0.000 1.075 95 L CA 1.589 56.221 54.840 -0.347 0.000 0.752 95 L CB -0.365 41.340 42.059 -0.589 0.000 0.891 95 L HN 0.130 nan 8.230 nan 0.000 0.432 96 I N -0.482 120.066 120.570 -0.037 0.000 2.142 96 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 96 I C 2.159 178.285 176.117 0.016 0.000 1.078 96 I CA 1.504 62.794 61.300 -0.016 0.000 1.343 96 I CB -0.471 37.522 38.000 -0.012 0.000 1.046 96 I HN 0.288 nan 8.210 nan 0.000 0.405 97 D N 0.521 120.954 120.400 0.055 0.000 2.126 97 D HA -0.273 4.367 4.640 -0.000 0.000 0.190 97 D C 1.897 178.254 176.300 0.094 0.000 1.001 97 D CA 1.551 55.592 54.000 0.069 0.000 0.841 97 D CB -0.494 40.363 40.800 0.096 0.000 0.949 97 D HN 0.298 nan 8.370 nan 0.000 0.446 98 F N 1.761 121.732 119.950 0.035 0.000 2.069 98 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 98 F C 1.965 177.778 175.800 0.022 0.000 1.113 98 F CA 1.444 59.480 58.000 0.060 0.000 1.214 98 F CB -0.090 39.025 39.000 0.192 0.000 0.978 98 F HN -0.223 nan 8.300 nan 0.000 0.474 99 K N 0.553 120.809 120.400 -0.240 0.000 2.209 99 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 99 K C 1.595 178.036 176.600 -0.265 0.000 1.048 99 K CA 1.301 57.376 56.287 -0.353 0.000 0.940 99 K CB -0.417 32.010 32.500 -0.121 0.000 0.729 99 K HN 0.514 nan 8.250 nan 0.000 0.451 100 E N 0.642 120.745 120.200 -0.161 0.000 2.465 100 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 100 E C -0.461 176.068 176.600 -0.118 0.000 1.053 100 E CA -0.077 56.256 56.400 -0.112 0.000 0.869 100 E CB 0.240 29.906 29.700 -0.057 0.000 0.977 100 E HN -0.041 nan 8.360 nan 0.000 0.483 101 K N 0.240 120.529 120.400 -0.185 0.000 3.239 101 K HA -0.197 4.123 4.320 -0.000 0.000 0.270 101 K C 0.507 177.073 176.600 -0.057 0.000 1.049 101 K CA 0.340 56.539 56.287 -0.147 0.000 0.769 101 K CB -1.230 31.193 32.500 -0.129 0.000 1.305 101 K HN 0.100 nan 8.250 nan 0.000 0.469 102 R N -0.904 119.588 120.500 -0.013 0.000 2.469 102 R HA 0.207 4.547 4.340 -0.000 0.000 0.250 102 R C 0.583 176.916 176.300 0.056 0.000 0.909 102 R CA -0.158 55.953 56.100 0.018 0.000 1.050 102 R CB 0.753 31.065 30.300 0.019 0.000 1.256 102 R HN 0.206 nan 8.270 nan 0.000 0.550 103 R N -0.183 120.385 120.500 0.114 0.000 2.888 103 R HA 0.620 4.960 4.340 -0.000 0.000 0.264 103 R C -1.796 174.631 176.300 0.213 0.000 1.045 103 R CA -0.529 55.662 56.100 0.153 0.000 0.962 103 R CB 2.022 32.443 30.300 0.201 0.000 1.210 103 R HN 0.019 nan 8.270 nan 0.000 0.479 104 A N 1.148 124.031 122.820 0.104 0.000 2.318 104 A HA 0.676 4.996 4.320 -0.000 0.000 0.324 104 A C -1.023 176.470 177.584 -0.152 0.000 1.170 104 A CA -0.353 51.696 52.037 0.021 0.000 0.810 104 A CB 1.536 20.489 19.000 -0.078 0.000 1.198 104 A HN 0.559 nan 8.150 nan 0.000 0.484 105 S N 0.605 116.135 115.700 -0.284 0.000 2.586 105 S HA 0.488 4.958 4.470 -0.000 0.000 0.277 105 S C -0.485 173.748 174.600 -0.611 0.000 1.131 105 S CA -0.510 57.311 58.200 -0.631 0.000 0.848 105 S CB 0.249 62.915 63.200 -0.890 0.000 1.091 105 S HN 0.553 nan 8.310 nan 0.000 0.453 106 F N 1.790 121.405 119.950 -0.558 0.000 2.615 106 F HA 0.310 4.837 4.527 -0.000 0.000 0.297 106 F C 1.976 177.734 175.800 -0.070 0.000 1.124 106 F CA 0.812 58.600 58.000 -0.353 0.000 1.451 106 F CB 0.002 38.556 39.000 -0.744 0.000 1.103 106 F HN 0.919 nan 8.300 nan 0.000 0.569 107 E N -0.818 119.359 120.200 -0.040 0.000 4.234 107 E HA -0.389 3.961 4.350 -0.000 0.000 0.187 107 E C -0.323 176.546 176.600 0.447 0.000 1.237 107 E CA 1.703 58.255 56.400 0.253 0.000 2.362 107 E CB -1.160 28.889 29.700 0.581 0.000 1.813 107 E HN 0.368 nan 8.360 nan 0.000 0.402 108 Y N -0.623 119.790 120.300 0.189 0.000 2.536 108 Y HA 0.533 5.083 4.550 -0.000 0.000 0.347 108 Y C 0.983 176.918 175.900 0.058 0.000 1.000 108 Y CA 0.202 58.252 58.100 -0.084 0.000 1.051 108 Y CB 1.961 39.965 38.460 -0.760 0.000 1.259 108 Y HN 0.147 nan 8.280 nan 0.000 0.468 109 G N 2.348 110.899 108.800 -0.416 0.000 2.470 109 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 109 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 109 G C 1.406 176.299 174.900 -0.011 0.000 1.121 109 G CA 0.641 45.637 45.100 -0.172 0.000 0.766 109 G HN 0.627 nan 8.290 nan 0.000 0.553 110 R N -0.911 119.612 120.500 0.038 0.000 2.240 110 R HA 0.039 4.379 4.340 -0.000 0.000 0.203 110 R C 0.989 177.498 176.300 0.349 0.000 1.011 110 R CA 0.363 56.563 56.100 0.167 0.000 1.007 110 R CB -0.022 30.383 30.300 0.176 0.000 0.911 110 R HN 0.425 nan 8.270 nan 0.000 0.468 111 Y N -0.750 119.665 120.300 0.190 0.000 2.461 111 Y HA 0.417 4.967 4.550 -0.000 0.000 0.277 111 Y C 0.960 177.087 175.900 0.379 0.000 1.182 111 Y CA -0.037 58.083 58.100 0.034 0.000 1.276 111 Y CB 0.449 38.817 38.460 -0.154 0.000 1.087 111 Y HN 0.185 nan 8.280 nan 0.000 0.519 112 G N 0.146 109.223 108.800 0.462 0.000 2.369 112 G HA2 0.167 4.127 3.960 -0.000 0.000 0.307 112 G HA3 0.167 4.127 3.960 -0.000 0.000 0.307 112 G C -1.864 173.017 174.900 -0.033 0.000 1.327 112 G CA -0.940 44.405 45.100 0.410 0.000 0.963 112 G HN 0.120 nan 8.290 nan 0.000 0.590 113 N N -0.050 118.433 118.700 -0.362 0.000 2.846 113 N HA 0.334 5.074 4.740 -0.000 0.000 0.248 113 N C -2.195 172.998 175.510 -0.529 0.000 1.097 113 N CA -0.762 51.889 53.050 -0.665 0.000 1.013 113 N CB 2.722 41.095 38.487 -0.190 0.000 1.686 113 N HN 0.189 nan 8.380 nan 0.000 0.520 114 P HA -0.116 nan 4.420 nan 0.000 0.216 114 P C 1.269 178.570 177.300 0.003 0.000 1.153 114 P CA 1.559 64.618 63.100 -0.068 0.000 0.858 114 P CB 0.235 31.924 31.700 -0.017 0.000 0.789 115 T N -1.066 113.468 114.554 -0.034 0.000 2.867 115 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 115 T C 1.778 176.493 174.700 0.025 0.000 1.057 115 T CA 1.881 63.991 62.100 0.016 0.000 1.136 115 T CB -0.660 68.217 68.868 0.014 0.000 0.874 115 T HN 0.161 nan 8.240 nan 0.000 0.466 116 T N 1.744 116.303 114.554 0.008 0.000 2.770 116 T HA -0.070 4.280 4.350 -0.000 0.000 0.258 116 T C 2.146 176.875 174.700 0.049 0.000 1.039 116 T CA 1.465 63.581 62.100 0.027 0.000 1.143 116 T CB -0.549 68.340 68.868 0.033 0.000 0.866 116 T HN 0.419 nan 8.240 nan 0.000 0.428 117 V N 1.085 121.055 119.914 0.094 0.000 2.439 117 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 117 V C 2.312 178.445 176.094 0.065 0.000 1.074 117 V CA 1.588 63.959 62.300 0.117 0.000 1.076 117 V CB -1.659 30.285 31.823 0.202 0.000 0.664 117 V HN 0.314 nan 8.190 nan 0.000 0.461 118 V N 0.471 120.416 119.914 0.051 0.000 2.214 118 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 118 V C 2.567 178.649 176.094 -0.020 0.000 1.047 118 V CA 2.524 64.835 62.300 0.018 0.000 0.998 118 V CB -0.965 30.868 31.823 0.018 0.000 0.633 118 V HN 0.612 nan 8.190 nan 0.000 0.446 119 L N 0.124 121.332 121.223 -0.025 0.000 2.081 119 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 119 L C 2.296 179.141 176.870 -0.042 0.000 1.080 119 L CA 2.082 56.892 54.840 -0.050 0.000 0.754 119 L CB -0.838 41.193 42.059 -0.046 0.000 0.893 119 L HN 0.424 nan 8.230 nan 0.000 0.433 120 E N -0.549 119.643 120.200 -0.013 0.000 2.031 120 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 120 E C 2.069 178.658 176.600 -0.017 0.000 0.994 120 E CA 1.663 58.059 56.400 -0.006 0.000 0.800 120 E CB -0.103 29.611 29.700 0.024 0.000 0.752 120 E HN 0.644 nan 8.360 nan 0.000 0.447 121 E N 0.534 120.726 120.200 -0.013 0.000 2.110 121 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 121 E C 2.075 178.625 176.600 -0.082 0.000 0.988 121 E CA 0.730 57.116 56.400 -0.024 0.000 0.804 121 E CB -0.027 29.672 29.700 -0.000 0.000 0.745 121 E HN 0.113 nan 8.360 nan 0.000 0.458 122 K N 0.966 121.298 120.400 -0.114 0.000 1.977 122 K HA -0.191 4.129 4.320 -0.000 0.000 0.218 122 K C 2.206 178.728 176.600 -0.131 0.000 1.051 122 K CA 1.479 57.665 56.287 -0.167 0.000 0.953 122 K CB -0.238 32.170 32.500 -0.153 0.000 0.727 122 K HN 0.037 nan 8.250 nan 0.000 0.445 123 I N 0.766 121.277 120.570 -0.098 0.000 2.151 123 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 123 I C 2.348 178.432 176.117 -0.056 0.000 1.080 123 I CA 1.239 62.489 61.300 -0.083 0.000 1.339 123 I CB -0.286 37.675 38.000 -0.065 0.000 1.039 123 I HN 0.216 nan 8.210 nan 0.000 0.409 124 S N 0.429 116.105 115.700 -0.041 0.000 2.387 124 S HA -0.257 4.213 4.470 -0.000 0.000 0.230 124 S C 2.168 176.754 174.600 -0.022 0.000 1.035 124 S CA 1.568 59.757 58.200 -0.018 0.000 1.014 124 S CB -0.356 62.840 63.200 -0.007 0.000 0.836 124 S HN 0.596 nan 8.310 nan 0.000 0.466 125 A N 1.055 123.844 122.820 -0.050 0.000 1.897 125 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 125 A C 2.117 179.669 177.584 -0.053 0.000 1.181 125 A CA 0.888 52.895 52.037 -0.049 0.000 0.620 125 A CB -0.636 18.295 19.000 -0.116 0.000 0.821 125 A HN 0.425 nan 8.150 nan 0.000 0.443 126 L N -0.440 120.737 121.223 -0.076 0.000 1.970 126 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 126 L C 2.456 179.302 176.870 -0.040 0.000 1.071 126 L CA 1.573 56.369 54.840 -0.073 0.000 0.751 126 L CB -0.580 41.421 42.059 -0.097 0.000 0.889 126 L HN 0.380 nan 8.230 nan 0.000 0.432 127 E N 0.104 120.291 120.200 -0.022 0.000 2.472 127 E HA -0.071 4.279 4.350 -0.000 0.000 0.200 127 E C 1.152 177.759 176.600 0.011 0.000 1.046 127 E CA 0.745 57.155 56.400 0.015 0.000 0.871 127 E CB -0.245 29.487 29.700 0.054 0.000 0.806 127 E HN 0.581 nan 8.360 nan 0.000 0.533 128 G N 1.219 110.018 108.800 -0.001 0.000 2.314 128 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.292 128 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.292 128 G C 0.270 175.176 174.900 0.011 0.000 1.059 128 G CA 0.467 45.569 45.100 0.004 0.000 0.982 128 G HN 0.490 nan 8.290 nan 0.000 0.505 129 A N -1.138 121.690 122.820 0.012 0.000 2.282 129 A HA 0.876 5.196 4.320 -0.000 0.000 0.324 129 A C 1.006 178.598 177.584 0.014 0.000 1.119 129 A CA 0.515 52.561 52.037 0.015 0.000 0.880 129 A CB 0.901 19.912 19.000 0.019 0.000 1.294 129 A HN 0.345 nan 8.150 nan 0.000 0.493 130 E N -0.639 119.569 120.200 0.013 0.000 2.112 130 E HA 0.044 4.394 4.350 -0.000 0.000 0.190 130 E C 0.402 177.010 176.600 0.012 0.000 0.979 130 E CA 1.154 57.561 56.400 0.012 0.000 0.814 130 E CB 0.149 29.855 29.700 0.009 0.000 0.762 130 E HN 0.642 nan 8.360 nan 0.000 0.460 131 S N -1.302 114.404 115.700 0.010 0.000 2.552 131 S HA 0.380 4.850 4.470 -0.000 0.000 0.272 131 S C -1.094 173.508 174.600 0.004 0.000 1.150 131 S CA -0.878 57.327 58.200 0.008 0.000 0.849 131 S CB 2.014 65.217 63.200 0.006 0.000 1.113 131 S HN -0.043 nan 8.310 nan 0.000 0.458 132 T N 2.674 117.229 114.554 0.000 0.000 2.906 132 T HA 0.718 5.068 4.350 -0.000 0.000 0.295 132 T C -1.320 173.368 174.700 -0.020 0.000 1.061 132 T CA -0.480 61.616 62.100 -0.007 0.000 1.000 132 T CB 1.424 70.289 68.868 -0.005 0.000 1.103 132 T HN 0.778 nan 8.240 nan 0.000 0.486 133 L N 2.126 123.323 121.223 -0.044 0.000 2.341 133 L HA 0.848 5.188 4.340 -0.000 0.000 0.267 133 L C -1.944 174.865 176.870 -0.100 0.000 1.009 133 L CA -0.765 54.022 54.840 -0.087 0.000 0.819 133 L CB 1.563 43.536 42.059 -0.143 0.000 1.323 133 L HN 0.605 nan 8.230 nan 0.000 0.425 134 L N 3.892 125.039 121.223 -0.127 0.000 2.376 134 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 134 L C -0.416 176.368 176.870 -0.143 0.000 0.987 134 L CA -0.148 54.632 54.840 -0.100 0.000 0.828 134 L CB 1.878 43.914 42.059 -0.039 0.000 1.249 134 L HN 0.726 nan 8.230 nan 0.000 0.409 135 M N 1.217 120.748 119.600 -0.115 0.000 2.634 135 M HA 0.518 4.998 4.480 -0.000 0.000 0.251 135 M C 1.063 177.370 176.300 0.011 0.000 1.092 135 M CA 0.141 55.411 55.300 -0.049 0.000 1.015 135 M CB 0.978 33.546 32.600 -0.053 0.000 1.427 135 M HN 0.549 nan 8.290 nan 0.000 0.580 136 A N -0.538 122.305 122.820 0.039 0.000 2.218 136 A HA 0.432 4.752 4.320 -0.000 0.000 0.209 136 A C 0.227 177.800 177.584 -0.019 0.000 1.168 136 A CA 0.885 52.933 52.037 0.018 0.000 0.804 136 A CB -0.289 18.730 19.000 0.032 0.000 0.834 136 A HN 0.746 nan 8.150 nan 0.000 0.482 137 S N -3.770 111.908 115.700 -0.036 0.000 2.608 137 S HA 0.422 4.892 4.470 -0.000 0.000 0.285 137 S C 0.898 175.447 174.600 -0.085 0.000 1.108 137 S CA 0.337 58.497 58.200 -0.065 0.000 0.858 137 S CB 0.361 63.524 63.200 -0.062 0.000 1.077 137 S HN 1.002 nan 8.310 nan 0.000 0.450 138 G N 2.400 111.133 108.800 -0.112 0.000 2.574 138 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 138 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 138 G C 1.361 176.182 174.900 -0.130 0.000 1.173 138 G CA 1.670 46.694 45.100 -0.126 0.000 0.772 138 G HN 0.661 nan 8.290 nan 0.000 0.585 139 M N 0.288 119.811 119.600 -0.129 0.000 2.113 139 M HA -0.140 4.340 4.480 -0.000 0.000 0.255 139 M C 2.699 178.898 176.300 -0.170 0.000 1.073 139 M CA 1.154 56.377 55.300 -0.127 0.000 1.091 139 M CB -1.641 30.915 32.600 -0.074 0.000 1.309 139 M HN 0.419 nan 8.290 nan 0.000 0.407 140 C N -0.223 119.004 119.300 -0.121 0.000 2.413 140 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 140 C C 2.801 177.713 174.990 -0.129 0.000 1.228 140 C CA 1.451 60.405 59.018 -0.107 0.000 1.731 140 C CB -1.462 26.258 27.740 -0.034 0.000 2.042 140 C HN 0.641 nan 8.230 nan 0.000 0.468 141 A N 1.211 123.963 122.820 -0.113 0.000 1.848 141 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 141 A C 2.366 179.856 177.584 -0.158 0.000 1.220 141 A CA 3.747 55.715 52.037 -0.116 0.000 0.645 141 A CB -1.534 17.410 19.000 -0.093 0.000 0.842 141 A HN 0.898 nan 8.150 nan 0.000 0.451 142 S N -1.088 114.503 115.700 -0.181 0.000 2.368 142 S HA -0.258 4.212 4.470 -0.000 0.000 0.226 142 S C 1.959 176.319 174.600 -0.399 0.000 1.044 142 S CA 2.164 60.198 58.200 -0.276 0.000 1.062 142 S CB -1.522 61.527 63.200 -0.253 0.000 0.931 142 S HN 0.615 nan 8.310 nan 0.000 0.440 143 T N 2.079 116.328 114.554 -0.509 0.000 2.597 143 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 143 T C 1.856 176.298 174.700 -0.430 0.000 1.053 143 T CA 1.851 63.437 62.100 -0.857 0.000 1.165 143 T CB -0.722 67.649 68.868 -0.829 0.000 0.863 143 T HN 0.281 nan 8.240 nan 0.000 0.427 144 V N 2.327 122.104 119.914 -0.228 0.000 2.220 144 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 144 V C 2.533 178.587 176.094 -0.067 0.000 1.049 144 V CA 2.342 64.593 62.300 -0.081 0.000 1.003 144 V CB -0.759 31.050 31.823 -0.023 0.000 0.634 144 V HN 0.564 nan 8.190 nan 0.000 0.444 145 M N -0.603 118.938 119.600 -0.098 0.000 2.128 145 M HA -0.297 4.183 4.480 -0.000 0.000 0.253 145 M C 2.115 178.371 176.300 -0.073 0.000 1.079 145 M CA 2.250 57.500 55.300 -0.084 0.000 1.082 145 M CB -0.510 32.024 32.600 -0.111 0.000 1.335 145 M HN 0.322 nan 8.290 nan 0.000 0.401 146 L N 0.239 121.400 121.223 -0.103 0.000 1.948 146 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 146 L C 2.457 179.354 176.870 0.045 0.000 1.074 146 L CA 1.474 56.295 54.840 -0.031 0.000 0.753 146 L CB -0.857 41.242 42.059 0.066 0.000 0.888 146 L HN 0.349 nan 8.230 nan 0.000 0.432 147 L N -0.327 120.962 121.223 0.110 0.000 2.263 147 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 147 L C 2.610 179.511 176.870 0.051 0.000 1.111 147 L CA 1.152 56.052 54.840 0.101 0.000 0.773 147 L CB -0.945 41.198 42.059 0.140 0.000 0.906 147 L HN 0.276 nan 8.230 nan 0.000 0.439 148 A N -0.004 122.834 122.820 0.029 0.000 1.874 148 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 148 A C 2.190 179.784 177.584 0.016 0.000 1.189 148 A CA 1.204 53.252 52.037 0.018 0.000 0.615 148 A CB -0.379 18.624 19.000 0.005 0.000 0.830 148 A HN 0.362 nan 8.150 nan 0.000 0.443 149 L N -0.565 120.666 121.223 0.012 0.000 2.221 149 L HA 0.109 4.449 4.340 -0.000 0.000 0.202 149 L C 0.328 177.213 176.870 0.025 0.000 1.074 149 L CA -0.030 54.821 54.840 0.018 0.000 0.795 149 L CB -0.366 41.704 42.059 0.017 0.000 0.960 149 L HN 0.012 nan 8.230 nan 0.000 0.458 150 V N 2.506 122.434 119.914 0.024 0.000 2.446 150 V HA 0.102 4.222 4.120 -0.000 0.000 0.276 150 V C -1.832 174.280 176.094 0.029 0.000 1.030 150 V CA -1.113 61.204 62.300 0.029 0.000 1.033 150 V CB -0.088 31.749 31.823 0.022 0.000 0.993 150 V HN 0.059 nan 8.190 nan 0.000 0.477 151 P HA 0.334 nan 4.420 nan 0.000 0.275 151 P C -0.351 176.965 177.300 0.026 0.000 1.266 151 P CA -0.465 62.652 63.100 0.028 0.000 0.793 151 P CB 0.543 32.261 31.700 0.030 0.000 1.074 152 A N 0.112 122.945 122.820 0.021 0.000 2.462 152 A HA 0.452 4.772 4.320 -0.000 0.000 0.243 152 A C 1.443 179.041 177.584 0.023 0.000 1.076 152 A CA 0.469 52.516 52.037 0.017 0.000 0.773 152 A CB -1.461 17.546 19.000 0.012 0.000 1.010 152 A HN 0.861 nan 8.150 nan 0.000 0.493 153 G N 1.291 110.104 108.800 0.022 0.000 2.205 153 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.269 153 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.269 153 G C 0.971 175.902 174.900 0.051 0.000 0.977 153 G CA 1.054 46.172 45.100 0.030 0.000 0.652 153 G HN 1.868 nan 8.290 nan 0.000 0.539 154 G N -1.170 107.665 108.800 0.059 0.000 2.653 154 G HA2 0.496 4.456 3.960 -0.000 0.000 0.265 154 G HA3 0.496 4.456 3.960 -0.000 0.000 0.265 154 G C -0.330 174.662 174.900 0.154 0.000 1.237 154 G CA 0.284 45.437 45.100 0.088 0.000 0.946 154 G HN 0.763 nan 8.290 nan 0.000 0.522 155 H N -1.238 117.854 119.070 0.035 0.000 2.690 155 H HA 0.645 5.201 4.556 -0.000 0.000 0.368 155 H C -0.684 174.683 175.328 0.066 0.000 1.150 155 H CA -0.967 55.109 56.048 0.045 0.000 1.174 155 H CB 1.657 31.445 29.762 0.045 0.000 1.684 155 H HN 0.492 nan 8.280 nan 0.000 0.538 156 I N 3.648 123.959 120.570 -0.432 0.000 2.769 156 I HA 0.585 4.755 4.170 -0.000 0.000 0.298 156 I C -1.738 174.221 176.117 -0.263 0.000 1.128 156 I CA -0.885 60.288 61.300 -0.212 0.000 1.031 156 I CB 2.064 40.024 38.000 -0.067 0.000 1.235 156 I HN 0.366 nan 8.210 nan 0.000 0.423 157 V N 5.036 124.963 119.914 0.022 0.000 2.513 157 V HA 0.680 4.800 4.120 -0.000 0.000 0.299 157 V C -0.001 176.275 176.094 0.303 0.000 1.035 157 V CA -0.294 62.115 62.300 0.182 0.000 0.889 157 V CB 1.645 33.652 31.823 0.306 0.000 0.988 157 V HN 0.889 nan 8.190 nan 0.000 0.440 158 T N 1.917 116.613 114.554 0.237 0.000 2.894 158 T HA 0.530 4.880 4.350 -0.000 0.000 0.309 158 T C -0.141 174.670 174.700 0.184 0.000 1.208 158 T CA 0.033 62.219 62.100 0.143 0.000 1.016 158 T CB 1.883 70.846 68.868 0.158 0.000 1.192 158 T HN 0.964 nan 8.240 nan 0.000 0.491 159 T N 0.773 115.399 114.554 0.120 0.000 2.813 159 T HA 0.264 4.614 4.350 -0.000 0.000 0.297 159 T C 1.872 176.644 174.700 0.120 0.000 1.036 159 T CA 0.402 62.587 62.100 0.142 0.000 1.044 159 T CB 0.602 69.532 68.868 0.103 0.000 0.993 159 T HN 0.930 nan 8.240 nan 0.000 0.535 160 T N -1.167 113.466 114.554 0.132 0.000 2.737 160 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 160 T C 0.466 175.235 174.700 0.115 0.000 1.038 160 T CA 0.848 63.031 62.100 0.139 0.000 1.144 160 T CB -0.819 68.148 68.868 0.165 0.000 0.866 160 T HN 0.617 nan 8.240 nan 0.000 0.434 161 D N 1.348 121.822 120.400 0.123 0.000 2.349 161 D HA 0.426 5.066 4.640 -0.000 0.000 0.266 161 D C -0.639 175.706 176.300 0.076 0.000 1.293 161 D CA -0.011 54.053 54.000 0.107 0.000 0.926 161 D CB 0.146 41.033 40.800 0.146 0.000 1.090 161 D HN 0.394 nan 8.370 nan 0.000 0.502 162 C N 2.745 122.082 119.300 0.061 0.000 3.154 162 C HA 0.373 4.833 4.460 -0.000 0.000 0.312 162 C C -0.965 174.113 174.990 0.146 0.000 1.349 162 C CA -0.927 58.156 59.018 0.108 0.000 1.518 162 C CB 1.098 28.904 27.740 0.111 0.000 1.934 162 C HN 0.576 nan 8.230 nan 0.000 0.462 163 Y N 2.416 122.758 120.300 0.071 0.000 2.480 163 Y HA 0.318 4.868 4.550 -0.000 0.000 0.341 163 Y C 1.493 177.408 175.900 0.025 0.000 1.031 163 Y CA 0.312 58.452 58.100 0.065 0.000 1.295 163 Y CB 0.341 38.846 38.460 0.074 0.000 1.162 163 Y HN 0.757 nan 8.280 nan 0.000 0.523 164 R N 3.560 123.836 120.500 -0.374 0.000 2.259 164 R HA -0.341 3.999 4.340 -0.000 0.000 0.247 164 R C 1.728 177.894 176.300 -0.224 0.000 1.114 164 R CA 2.743 58.622 56.100 -0.368 0.000 0.926 164 R CB -0.297 29.652 30.300 -0.584 0.000 0.937 164 R HN 0.719 nan 8.270 nan 0.000 0.434 165 K N -0.838 119.417 120.400 -0.241 0.000 1.987 165 K HA -0.078 4.242 4.320 -0.000 0.000 0.216 165 K C 2.181 178.840 176.600 0.099 0.000 1.051 165 K CA 2.415 58.691 56.287 -0.019 0.000 0.942 165 K CB -1.016 31.533 32.500 0.083 0.000 0.722 165 K HN 0.367 nan 8.250 nan 0.000 0.444 166 T N 0.588 115.264 114.554 0.203 0.000 2.684 166 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 166 T C 1.903 176.713 174.700 0.183 0.000 1.032 166 T CA 1.991 64.208 62.100 0.195 0.000 1.155 166 T CB -0.255 68.776 68.868 0.272 0.000 0.857 166 T HN 0.215 nan 8.240 nan 0.000 0.457 167 R N 0.344 120.918 120.500 0.122 0.000 2.096 167 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 167 R C 2.395 178.746 176.300 0.084 0.000 1.134 167 R CA 1.742 57.890 56.100 0.080 0.000 0.917 167 R CB -0.632 29.663 30.300 -0.008 0.000 0.832 167 R HN 0.404 nan 8.270 nan 0.000 0.430 168 I N -0.077 120.528 120.570 0.058 0.000 2.113 168 I HA -0.387 3.783 4.170 -0.000 0.000 0.242 168 I C 2.220 178.390 176.117 0.089 0.000 1.057 168 I CA 1.857 63.190 61.300 0.056 0.000 1.314 168 I CB -0.543 37.480 38.000 0.039 0.000 1.022 168 I HN 0.230 nan 8.210 nan 0.000 0.408 169 F N 1.543 121.488 119.950 -0.009 0.000 2.115 169 F HA -0.267 4.260 4.527 -0.000 0.000 0.300 169 F C 2.259 178.049 175.800 -0.018 0.000 1.092 169 F CA 1.863 59.854 58.000 -0.016 0.000 1.245 169 F CB -0.261 38.723 39.000 -0.026 0.000 0.995 169 F HN -0.054 nan 8.300 nan 0.000 0.481 170 I N -0.307 120.294 120.570 0.051 0.000 2.500 170 I HA -0.179 3.991 4.170 -0.000 0.000 0.252 170 I C 1.944 178.015 176.117 -0.077 0.000 1.142 170 I CA 1.225 62.493 61.300 -0.053 0.000 1.451 170 I CB -0.523 37.517 38.000 0.066 0.000 1.093 170 I HN 0.140 nan 8.210 nan 0.000 0.430 171 E N -0.005 120.180 120.200 -0.025 0.000 2.478 171 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 171 E C 1.635 178.211 176.600 -0.039 0.000 1.045 171 E CA 1.221 57.614 56.400 -0.012 0.000 0.868 171 E CB 0.270 29.987 29.700 0.028 0.000 0.885 171 E HN 0.588 nan 8.360 nan 0.000 0.505 172 T N -3.077 111.425 114.554 -0.087 0.000 3.098 172 T HA 0.113 4.463 4.350 -0.000 0.000 0.256 172 T C 1.525 176.136 174.700 -0.149 0.000 0.921 172 T CA -0.285 61.764 62.100 -0.085 0.000 0.916 172 T CB 0.149 68.991 68.868 -0.043 0.000 1.246 172 T HN -0.107 nan 8.240 nan 0.000 0.511 173 I N 1.826 122.220 120.570 -0.294 0.000 2.499 173 I HA 0.321 4.491 4.170 -0.000 0.000 0.243 173 I C 2.498 178.373 176.117 -0.403 0.000 1.085 173 I CA 0.365 61.432 61.300 -0.388 0.000 1.422 173 I CB -1.444 36.161 38.000 -0.658 0.000 1.165 173 I HN 0.196 nan 8.210 nan 0.000 0.440 174 L N 1.801 122.682 121.223 -0.570 0.000 2.089 174 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 174 L C -0.205 176.563 176.870 -0.170 0.000 1.079 174 L CA 1.805 56.437 54.840 -0.346 0.000 0.758 174 L CB -2.250 39.633 42.059 -0.293 0.000 0.891 174 L HN 0.207 nan 8.230 nan 0.000 0.433 175 P HA -0.198 nan 4.420 nan 0.000 0.218 175 P C 1.315 178.579 177.300 -0.060 0.000 1.148 175 P CA 1.474 64.532 63.100 -0.070 0.000 0.822 175 P CB -0.044 31.623 31.700 -0.055 0.000 0.784 176 K N -0.247 120.105 120.400 -0.081 0.000 2.074 176 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 176 K C 1.998 178.572 176.600 -0.043 0.000 1.048 176 K CA 1.526 57.779 56.287 -0.057 0.000 0.926 176 K CB -0.386 32.075 32.500 -0.065 0.000 0.713 176 K HN 0.212 nan 8.250 nan 0.000 0.444 177 M N -0.095 119.473 119.600 -0.053 0.000 2.691 177 M HA 0.108 4.588 4.480 -0.000 0.000 0.227 177 M C 0.800 177.089 176.300 -0.017 0.000 1.120 177 M CA 0.752 56.034 55.300 -0.030 0.000 1.034 177 M CB 0.068 32.650 32.600 -0.031 0.000 1.675 177 M HN 0.379 nan 8.290 nan 0.000 0.514 178 G N 2.228 111.017 108.800 -0.019 0.000 2.168 178 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 178 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 178 G C 0.043 174.949 174.900 0.011 0.000 0.997 178 G CA -0.086 45.012 45.100 -0.003 0.000 0.708 178 G HN 0.556 nan 8.290 nan 0.000 0.520 179 I N 1.660 122.229 120.570 -0.001 0.000 2.379 179 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 179 I C 1.032 177.175 176.117 0.044 0.000 1.063 179 I CA 0.126 61.438 61.300 0.021 0.000 1.351 179 I CB 1.228 39.221 38.000 -0.011 0.000 1.410 179 I HN 0.167 nan 8.210 nan 0.000 0.505 180 T N 5.410 120.041 114.554 0.129 0.000 2.928 180 T HA 0.805 5.155 4.350 -0.000 0.000 0.284 180 T C -0.434 174.407 174.700 0.235 0.000 1.008 180 T CA -0.428 61.795 62.100 0.204 0.000 1.057 180 T CB 1.187 70.199 68.868 0.240 0.000 1.018 180 T HN 0.694 nan 8.240 nan 0.000 0.493 181 A N 2.366 125.268 122.820 0.137 0.000 2.556 181 A HA 0.731 5.051 4.320 -0.000 0.000 0.294 181 A C -0.479 177.152 177.584 0.080 0.000 1.091 181 A CA -0.787 51.180 52.037 -0.118 0.000 0.704 181 A CB 1.826 20.790 19.000 -0.061 0.000 1.300 181 A HN 0.772 nan 8.150 nan 0.000 0.406 182 T N 1.191 115.740 114.554 -0.009 0.000 2.792 182 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 182 T C -0.664 174.107 174.700 0.119 0.000 0.990 182 T CA -0.293 61.892 62.100 0.142 0.000 0.960 182 T CB 1.172 70.183 68.868 0.239 0.000 0.939 182 T HN 0.571 nan 8.240 nan 0.000 0.439 183 V N 5.891 125.881 119.914 0.126 0.000 2.383 183 V HA 0.581 4.700 4.120 -0.000 0.000 0.275 183 V C 0.276 176.447 176.094 0.130 0.000 1.036 183 V CA -0.724 61.655 62.300 0.132 0.000 0.889 183 V CB 0.287 32.189 31.823 0.132 0.000 0.985 183 V HN 0.834 nan 8.190 nan 0.000 0.459 184 I N 0.405 121.061 120.570 0.143 0.000 3.108 184 I HA 0.659 4.829 4.170 -0.000 0.000 0.312 184 I C -0.375 175.819 176.117 0.128 0.000 1.095 184 I CA -0.825 60.548 61.300 0.122 0.000 1.000 184 I CB 2.190 40.253 38.000 0.105 0.000 1.229 184 I HN 0.513 nan 8.210 nan 0.000 0.454 185 D N 3.321 123.782 120.400 0.103 0.000 2.345 185 D HA 0.212 4.852 4.640 -0.000 0.000 0.247 185 D C -1.831 174.535 176.300 0.111 0.000 1.108 185 D CA -1.459 52.602 54.000 0.101 0.000 0.894 185 D CB 2.030 42.875 40.800 0.076 0.000 1.203 185 D HN 0.344 nan 8.370 nan 0.000 0.430 186 P HA -0.144 nan 4.420 nan 0.000 0.216 186 P C 0.651 178.016 177.300 0.108 0.000 1.150 186 P CA 1.447 64.626 63.100 0.132 0.000 0.843 186 P CB 0.219 31.994 31.700 0.126 0.000 0.787 187 A N -0.674 122.201 122.820 0.091 0.000 1.887 187 A HA -0.068 4.252 4.320 -0.000 0.000 0.212 187 A C 1.437 179.055 177.584 0.056 0.000 1.198 187 A CA 0.558 52.642 52.037 0.079 0.000 0.628 187 A CB -1.327 17.725 19.000 0.086 0.000 0.847 187 A HN 0.062 nan 8.150 nan 0.000 0.449 188 D N 1.211 121.642 120.400 0.051 0.000 2.612 188 D HA 0.018 4.658 4.640 -0.000 0.000 0.260 188 D C 1.084 177.389 176.300 0.008 0.000 1.315 188 D CA 0.252 54.272 54.000 0.033 0.000 1.376 188 D CB -0.074 40.748 40.800 0.038 0.000 1.147 188 D HN 0.078 nan 8.370 nan 0.000 0.521 189 V N 3.085 122.999 119.914 0.000 0.000 2.594 189 V HA -0.161 3.959 4.120 -0.000 0.000 0.253 189 V C 2.518 178.590 176.094 -0.037 0.000 1.069 189 V CA 1.827 64.107 62.300 -0.033 0.000 1.082 189 V CB -0.506 31.305 31.823 -0.020 0.000 0.680 189 V HN 0.601 nan 8.190 nan 0.000 0.469 190 G N 0.070 108.862 108.800 -0.013 0.000 2.459 190 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 190 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 190 G C 1.822 176.714 174.900 -0.014 0.000 1.183 190 G CA 1.156 46.250 45.100 -0.010 0.000 0.776 190 G HN 0.593 nan 8.290 nan 0.000 0.552 191 A N 0.565 123.382 122.820 -0.005 0.000 1.903 191 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 191 A C 2.423 179.997 177.584 -0.016 0.000 1.191 191 A CA 2.065 54.104 52.037 0.004 0.000 0.638 191 A CB -0.647 18.366 19.000 0.022 0.000 0.823 191 A HN 0.584 nan 8.150 nan 0.000 0.451 192 L N -0.099 121.088 121.223 -0.061 0.000 1.970 192 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 192 L C 2.410 179.222 176.870 -0.096 0.000 1.071 192 L CA 2.971 57.732 54.840 -0.132 0.000 0.751 192 L CB -0.749 41.141 42.059 -0.283 0.000 0.889 192 L HN 0.618 nan 8.230 nan 0.000 0.432 193 E N -0.811 119.341 120.200 -0.081 0.000 2.097 193 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 193 E C 2.148 178.733 176.600 -0.025 0.000 1.000 193 E CA 1.825 58.194 56.400 -0.052 0.000 0.804 193 E CB -0.367 29.311 29.700 -0.038 0.000 0.740 193 E HN 0.487 nan 8.360 nan 0.000 0.454 194 L N 1.013 122.227 121.223 -0.015 0.000 1.943 194 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 194 L C 2.388 179.264 176.870 0.010 0.000 1.074 194 L CA 2.670 57.510 54.840 0.000 0.000 0.759 194 L CB -1.213 40.850 42.059 0.006 0.000 0.888 194 L HN 0.165 nan 8.230 nan 0.000 0.433 195 A N -0.517 122.316 122.820 0.021 0.000 1.986 195 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 195 A C 2.208 179.823 177.584 0.051 0.000 1.171 195 A CA 1.926 53.994 52.037 0.052 0.000 0.640 195 A CB -1.078 17.974 19.000 0.087 0.000 0.811 195 A HN 0.523 nan 8.150 nan 0.000 0.451 196 L N 0.252 121.486 121.223 0.019 0.000 2.187 196 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 196 L C 1.859 178.742 176.870 0.022 0.000 1.100 196 L CA 1.661 56.510 54.840 0.015 0.000 0.765 196 L CB -1.169 40.877 42.059 -0.021 0.000 0.904 196 L HN 0.488 nan 8.230 nan 0.000 0.437 197 N N -1.775 116.935 118.700 0.016 0.000 2.499 197 N HA -0.046 4.694 4.740 -0.000 0.000 0.182 197 N C 1.542 177.058 175.510 0.011 0.000 1.034 197 N CA 0.271 53.329 53.050 0.013 0.000 0.882 197 N CB 0.269 38.760 38.487 0.007 0.000 1.125 197 N HN 0.424 nan 8.380 nan 0.000 0.436 198 Q N 1.207 121.013 119.800 0.010 0.000 1.967 198 Q HA -0.117 4.223 4.340 -0.000 0.000 0.210 198 Q C 0.494 176.486 176.000 -0.014 0.000 1.005 198 Q CA 1.592 57.394 55.803 -0.002 0.000 0.862 198 Q CB -0.018 28.719 28.738 -0.001 0.000 0.939 198 Q HN 0.130 nan 8.270 nan 0.000 0.417 199 K N 0.217 120.606 120.400 -0.017 0.000 2.416 199 K HA 0.237 4.557 4.320 -0.000 0.000 0.244 199 K C -0.431 176.182 176.600 0.022 0.000 1.044 199 K CA -0.551 55.709 56.287 -0.045 0.000 0.972 199 K CB 0.770 33.153 32.500 -0.195 0.000 1.286 199 K HN -0.212 nan 8.250 nan 0.000 0.500 200 K N 1.930 122.349 120.400 0.032 0.000 2.296 200 K HA 0.198 4.518 4.320 -0.000 0.000 0.257 200 K C -1.135 175.544 176.600 0.132 0.000 1.088 200 K CA -0.313 56.014 56.287 0.068 0.000 0.980 200 K CB 0.403 32.931 32.500 0.048 0.000 1.430 200 K HN 0.332 nan 8.250 nan 0.000 0.441 201 V N 4.489 124.495 119.914 0.153 0.000 2.572 201 V HA -0.019 4.101 4.120 -0.000 0.000 0.291 201 V C 1.196 177.361 176.094 0.119 0.000 1.039 201 V CA 0.129 62.532 62.300 0.172 0.000 1.055 201 V CB 0.851 32.761 31.823 0.144 0.000 0.969 201 V HN 0.753 nan 8.190 nan 0.000 0.482 202 N N 2.996 121.762 118.700 0.110 0.000 2.336 202 N HA 0.306 5.045 4.740 -0.000 0.000 0.177 202 N C -0.018 175.544 175.510 0.086 0.000 1.018 202 N CA 0.327 53.429 53.050 0.086 0.000 0.878 202 N CB 0.397 38.928 38.487 0.074 0.000 0.997 202 N HN 0.676 nan 8.380 nan 0.000 0.433 203 L N -1.685 119.595 121.223 0.094 0.000 2.591 203 L HA 0.442 4.782 4.340 -0.000 0.000 0.257 203 L C -1.992 174.986 176.870 0.180 0.000 0.935 203 L CA -0.950 53.962 54.840 0.119 0.000 0.873 203 L CB 1.286 43.398 42.059 0.089 0.000 1.397 203 L HN -0.162 nan 8.230 nan 0.000 0.414 204 F N 5.061 125.036 119.950 0.042 0.000 2.385 204 F HA 0.639 5.166 4.527 -0.000 0.000 0.360 204 F C -1.468 174.399 175.800 0.111 0.000 1.122 204 F CA -1.055 56.973 58.000 0.047 0.000 1.090 204 F CB 1.198 40.196 39.000 -0.004 0.000 1.150 204 F HN 0.445 nan 8.300 nan 0.000 0.472 205 F N 6.022 125.629 119.950 -0.571 0.000 2.507 205 F HA 0.673 5.200 4.527 -0.000 0.000 0.325 205 F C -0.755 174.659 175.800 -0.644 0.000 1.116 205 F CA -0.130 57.560 58.000 -0.516 0.000 0.930 205 F CB 1.609 40.478 39.000 -0.219 0.000 1.146 205 F HN 0.599 nan 8.300 nan 0.000 0.447 206 T N 4.929 118.620 114.554 -1.439 0.000 2.827 206 T HA 0.291 4.641 4.350 -0.000 0.000 0.328 206 T C -1.971 172.253 174.700 -0.794 0.000 1.598 206 T CA -0.815 60.653 62.100 -1.053 0.000 1.043 206 T CB 1.252 69.714 68.868 -0.677 0.000 1.447 206 T HN 0.803 nan 8.240 nan 0.000 0.491 207 E N 1.457 121.370 120.200 -0.479 0.000 2.191 207 E HA 0.644 4.994 4.350 -0.000 0.000 0.274 207 E C -1.065 175.483 176.600 -0.088 0.000 0.948 207 E CA -0.818 55.434 56.400 -0.245 0.000 0.802 207 E CB 1.830 31.465 29.700 -0.110 0.000 1.137 207 E HN 0.519 nan 8.360 nan 0.000 0.397 208 S N 3.191 118.869 115.700 -0.037 0.000 2.720 208 S HA 0.440 4.910 4.470 -0.000 0.000 0.278 208 S C -2.806 171.822 174.600 0.046 0.000 1.172 208 S CA -1.270 56.937 58.200 0.011 0.000 1.019 208 S CB 1.297 64.491 63.200 -0.011 0.000 1.049 208 S HN 0.305 nan 8.310 nan 0.000 0.483 209 P HA 0.194 nan 4.420 nan 0.000 0.269 209 P C 0.113 177.470 177.300 0.095 0.000 1.217 209 P CA -0.023 63.106 63.100 0.049 0.000 0.783 209 P CB 0.418 32.105 31.700 -0.022 0.000 0.898 210 T N 0.365 114.952 114.554 0.055 0.000 2.849 210 T HA 0.320 4.669 4.350 -0.000 0.000 0.276 210 T C -0.291 174.417 174.700 0.013 0.000 0.971 210 T CA -0.524 61.624 62.100 0.079 0.000 0.949 210 T CB 0.026 68.948 68.868 0.089 0.000 1.093 210 T HN 0.457 nan 8.240 nan 0.000 0.545 211 N N 0.136 118.876 118.700 0.067 0.000 2.258 211 N HA 0.487 5.227 4.740 -0.000 0.000 0.299 211 N C -2.416 172.983 175.510 -0.185 0.000 1.047 211 N CA -1.782 51.269 53.050 0.000 0.000 0.814 211 N CB 2.228 40.929 38.487 0.356 0.000 1.413 211 N HN 0.224 nan 8.380 nan 0.000 0.478 212 P HA 0.236 nan 4.420 nan 0.000 0.272 212 P C -0.540 176.355 177.300 -0.674 0.000 1.408 212 P CA -0.000 62.752 63.100 -0.579 0.000 0.996 212 P CB -0.039 31.291 31.700 -0.617 0.000 1.481 213 F N -0.311 119.496 119.950 -0.239 0.000 2.660 213 F HA 0.259 4.786 4.527 -0.000 0.000 0.302 213 F C 1.031 176.833 175.800 0.004 0.000 1.103 213 F CA -0.667 57.178 58.000 -0.258 0.000 1.340 213 F CB -0.817 38.011 39.000 -0.287 0.000 1.048 213 F HN -0.329 nan 8.300 nan 0.000 0.551 214 L N -0.157 121.080 121.223 0.024 0.000 3.905 214 L HA -0.319 4.021 4.340 -0.000 0.000 0.437 214 L C 0.654 177.661 176.870 0.228 0.000 1.152 214 L CA 0.571 55.424 54.840 0.021 0.000 0.935 214 L CB -1.839 40.217 42.059 -0.006 0.000 1.841 214 L HN 0.125 nan 8.230 nan 0.000 0.998 215 R N -0.422 120.236 120.500 0.264 0.000 2.570 215 R HA 0.275 4.615 4.340 -0.000 0.000 0.277 215 R C 0.185 176.590 176.300 0.175 0.000 1.039 215 R CA 0.144 56.422 56.100 0.297 0.000 1.065 215 R CB 0.295 30.722 30.300 0.213 0.000 0.964 215 R HN 0.297 nan 8.270 nan 0.000 0.428 216 C N 1.625 121.020 119.300 0.158 0.000 2.399 216 C HA 0.629 5.089 4.460 -0.000 0.000 0.348 216 C C 0.342 175.366 174.990 0.057 0.000 1.183 216 C CA -0.796 58.257 59.018 0.059 0.000 2.023 216 C CB 1.736 29.470 27.740 -0.010 0.000 2.361 216 C HN 0.464 nan 8.230 nan 0.000 0.521 217 V N 1.434 121.370 119.914 0.037 0.000 2.540 217 V HA 0.259 4.379 4.120 -0.000 0.000 0.302 217 V C -0.172 175.935 176.094 0.023 0.000 1.035 217 V CA -0.098 62.235 62.300 0.054 0.000 0.873 217 V CB 1.755 33.642 31.823 0.107 0.000 0.992 217 V HN 0.917 nan 8.190 nan 0.000 0.428 218 D N 4.314 124.721 120.400 0.011 0.000 2.482 218 D HA 0.083 4.723 4.640 -0.000 0.000 0.244 218 D C 1.155 177.464 176.300 0.014 0.000 1.242 218 D CA 0.280 54.276 54.000 -0.008 0.000 1.097 218 D CB 0.179 40.972 40.800 -0.012 0.000 1.109 218 D HN 0.452 nan 8.370 nan 0.000 0.510 219 I N 2.067 122.649 120.570 0.019 0.000 2.064 219 I HA -0.382 3.788 4.170 -0.000 0.000 0.234 219 I C 2.414 178.549 176.117 0.030 0.000 1.019 219 I CA 1.872 63.193 61.300 0.035 0.000 1.301 219 I CB -0.412 37.600 38.000 0.020 0.000 1.017 219 I HN 0.443 nan 8.210 nan 0.000 0.392 220 E N 0.594 120.808 120.200 0.023 0.000 2.132 220 E HA -0.359 3.991 4.350 -0.000 0.000 0.218 220 E C 2.102 178.718 176.600 0.027 0.000 1.058 220 E CA 2.542 58.959 56.400 0.029 0.000 0.882 220 E CB -0.392 29.319 29.700 0.018 0.000 0.774 220 E HN 0.359 nan 8.360 nan 0.000 0.467 221 L N 0.422 121.653 121.223 0.014 0.000 1.955 221 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 221 L C 2.480 179.341 176.870 -0.014 0.000 1.072 221 L CA 2.086 56.929 54.840 0.004 0.000 0.755 221 L CB -0.914 41.145 42.059 0.000 0.000 0.888 221 L HN 0.219 nan 8.230 nan 0.000 0.432 222 V N -0.065 119.834 119.914 -0.026 0.000 2.278 222 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 222 V C 2.587 178.634 176.094 -0.078 0.000 1.062 222 V CA 2.109 64.363 62.300 -0.077 0.000 1.038 222 V CB -1.351 30.451 31.823 -0.036 0.000 0.646 222 V HN 0.623 nan 8.190 nan 0.000 0.447 223 S N -0.622 115.057 115.700 -0.034 0.000 2.365 223 S HA -0.332 4.138 4.470 -0.000 0.000 0.225 223 S C 1.973 176.532 174.600 -0.069 0.000 1.039 223 S CA 2.169 60.309 58.200 -0.101 0.000 1.033 223 S CB -0.379 62.847 63.200 0.043 0.000 0.887 223 S HN 0.610 nan 8.310 nan 0.000 0.447 224 K N 1.041 121.465 120.400 0.040 0.000 1.991 224 K HA -0.017 4.303 4.320 -0.000 0.000 0.212 224 K C 2.083 178.701 176.600 0.030 0.000 1.049 224 K CA 1.217 57.550 56.287 0.076 0.000 0.932 224 K CB -0.385 32.145 32.500 0.050 0.000 0.717 224 K HN 0.241 nan 8.250 nan 0.000 0.441 225 L N 0.480 121.690 121.223 -0.021 0.000 2.013 225 L HA -0.343 3.997 4.340 -0.000 0.000 0.212 225 L C 2.681 179.521 176.870 -0.050 0.000 1.073 225 L CA 1.410 56.225 54.840 -0.042 0.000 0.753 225 L CB -0.708 41.301 42.059 -0.082 0.000 0.890 225 L HN 0.459 nan 8.230 nan 0.000 0.432 226 C N -1.024 118.216 119.300 -0.101 0.000 2.473 226 C HA -0.169 4.291 4.460 -0.000 0.000 0.279 226 C C 2.593 177.562 174.990 -0.034 0.000 1.250 226 C CA 0.606 59.562 59.018 -0.103 0.000 1.713 226 C CB -1.209 26.433 27.740 -0.162 0.000 2.066 226 C HN 0.516 nan 8.230 nan 0.000 0.474 227 H N 0.039 119.126 119.070 0.029 0.000 2.492 227 H HA -0.186 4.370 4.556 -0.000 0.000 0.296 227 H C 2.216 177.556 175.328 0.021 0.000 1.095 227 H CA 1.533 57.598 56.048 0.029 0.000 1.281 227 H CB -0.050 29.728 29.762 0.027 0.000 1.374 227 H HN 0.606 nan 8.280 nan 0.000 0.545 228 E N 0.675 120.948 120.200 0.121 0.000 2.106 228 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 228 E C 1.052 177.686 176.600 0.056 0.000 0.984 228 E CA 0.767 57.210 56.400 0.072 0.000 0.806 228 E CB 0.320 30.045 29.700 0.043 0.000 0.750 228 E HN 0.313 nan 8.360 nan 0.000 0.458 229 K N -0.773 119.656 120.400 0.048 0.000 2.446 229 K HA 0.136 4.456 4.320 -0.000 0.000 0.203 229 K C 0.825 177.459 176.600 0.057 0.000 1.027 229 K CA 0.636 56.949 56.287 0.042 0.000 1.166 229 K CB 1.149 33.666 32.500 0.029 0.000 0.869 229 K HN 0.279 nan 8.250 nan 0.000 0.504 230 G N 1.472 110.319 108.800 0.079 0.000 2.189 230 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.267 230 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.267 230 G C 0.464 175.424 174.900 0.099 0.000 0.975 230 G CA 0.454 45.609 45.100 0.092 0.000 0.644 230 G HN 0.559 nan 8.290 nan 0.000 0.537 231 A N -0.449 122.420 122.820 0.080 0.000 2.386 231 A HA 0.715 5.035 4.320 -0.000 0.000 0.246 231 A C 0.529 178.159 177.584 0.077 0.000 1.089 231 A CA 0.156 52.239 52.037 0.076 0.000 0.790 231 A CB 0.445 19.482 19.000 0.062 0.000 1.042 231 A HN 0.841 nan 8.150 nan 0.000 0.497 232 L N 0.795 122.071 121.223 0.088 0.000 2.325 232 L HA 0.504 4.844 4.340 -0.000 0.000 0.278 232 L C -0.932 175.989 176.870 0.084 0.000 1.023 232 L CA -0.835 54.059 54.840 0.090 0.000 0.811 232 L CB 1.950 44.068 42.059 0.099 0.000 1.249 232 L HN 0.438 nan 8.230 nan 0.000 0.431 233 V N 1.705 121.648 119.914 0.048 0.000 2.378 233 V HA 0.266 4.386 4.120 -0.000 0.000 0.288 233 V C -0.415 175.712 176.094 0.053 0.000 1.016 233 V CA -0.623 61.722 62.300 0.074 0.000 0.840 233 V CB 1.547 33.387 31.823 0.028 0.000 0.994 233 V HN 0.837 nan 8.190 nan 0.000 0.431 234 C N 7.752 127.070 119.300 0.031 0.000 2.301 234 C HA 0.721 5.181 4.460 -0.000 0.000 0.323 234 C C -0.515 174.420 174.990 -0.092 0.000 1.265 234 C CA -0.430 58.617 59.018 0.050 0.000 1.503 234 C CB -0.339 27.520 27.740 0.199 0.000 2.195 234 C HN 0.732 nan 8.230 nan 0.000 0.477 235 I N 5.157 125.658 120.570 -0.115 0.000 2.460 235 I HA 0.368 4.538 4.170 -0.000 0.000 0.298 235 I C 0.034 176.019 176.117 -0.221 0.000 0.989 235 I CA -0.046 61.121 61.300 -0.223 0.000 1.173 235 I CB 1.603 39.516 38.000 -0.145 0.000 1.338 235 I HN 0.648 nan 8.210 nan 0.000 0.456 236 D N 4.710 124.937 120.400 -0.288 0.000 2.493 236 D HA 0.274 4.914 4.640 -0.000 0.000 0.235 236 D C 0.901 177.090 176.300 -0.185 0.000 1.117 236 D CA -0.286 53.582 54.000 -0.221 0.000 0.930 236 D CB 0.835 41.533 40.800 -0.170 0.000 1.010 236 D HN 0.747 nan 8.370 nan 0.000 0.514 237 G N 2.349 110.971 108.800 -0.297 0.000 3.374 237 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.252 237 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.252 237 G C 1.316 176.285 174.900 0.115 0.000 1.326 237 G CA -0.041 44.990 45.100 -0.116 0.000 1.133 237 G HN 0.391 nan 8.290 nan 0.000 0.528 238 T N 0.994 115.606 114.554 0.096 0.000 2.580 238 T HA -0.215 4.135 4.350 -0.000 0.000 0.265 238 T C 1.887 176.838 174.700 0.418 0.000 1.063 238 T CA 1.282 63.519 62.100 0.229 0.000 1.170 238 T CB -0.313 68.558 68.868 0.006 0.000 0.863 238 T HN 0.293 nan 8.240 nan 0.000 0.418 239 F N 1.405 121.598 119.950 0.405 0.000 2.202 239 F HA -0.010 4.517 4.527 -0.000 0.000 0.301 239 F C 2.436 178.400 175.800 0.273 0.000 1.082 239 F CA 0.619 58.899 58.000 0.467 0.000 1.313 239 F CB -0.883 38.251 39.000 0.224 0.000 1.024 239 F HN 0.159 nan 8.300 nan 0.000 0.495 240 A N -1.228 121.796 122.820 0.339 0.000 1.832 240 A HA 0.098 4.418 4.320 -0.000 0.000 0.214 240 A C 0.842 178.447 177.584 0.036 0.000 1.204 240 A CA 1.633 53.751 52.037 0.135 0.000 0.606 240 A CB -0.766 18.291 19.000 0.095 0.000 0.849 240 A HN 0.263 nan 8.150 nan 0.000 0.445 241 T N -1.594 113.042 114.554 0.137 0.000 0.542 241 T HA -0.055 4.295 4.350 -0.000 0.000 0.774 241 T C -2.364 172.347 174.700 0.018 0.000 0.992 241 T CA 0.039 62.152 62.100 0.021 0.000 4.076 241 T CB -0.527 68.242 68.868 -0.165 0.000 2.302 241 T HN 0.246 nan 8.240 nan 0.000 0.398 242 P HA -0.061 nan 4.420 nan 0.000 0.220 242 P C 1.610 178.887 177.300 -0.038 0.000 1.144 242 P CA 1.107 64.197 63.100 -0.016 0.000 0.800 242 P CB 0.015 31.660 31.700 -0.091 0.000 0.772 243 L N -0.959 120.227 121.223 -0.062 0.000 2.131 243 L HA -0.040 4.300 4.340 -0.000 0.000 0.206 243 L C 2.012 178.840 176.870 -0.070 0.000 1.087 243 L CA 1.200 56.004 54.840 -0.061 0.000 0.767 243 L CB -0.822 41.204 42.059 -0.056 0.000 0.917 243 L HN -0.035 nan 8.230 nan 0.000 0.441 244 N N -0.149 118.500 118.700 -0.085 0.000 2.422 244 N HA -0.024 4.716 4.740 -0.000 0.000 0.181 244 N C 0.127 175.569 175.510 -0.113 0.000 1.080 244 N CA 0.263 53.240 53.050 -0.121 0.000 0.893 244 N CB 0.395 38.795 38.487 -0.146 0.000 0.973 244 N HN 0.477 nan 8.380 nan 0.000 0.456 245 Q N -0.970 118.794 119.800 -0.060 0.000 2.617 245 Q HA 0.166 4.506 4.340 -0.000 0.000 0.270 245 Q C -1.791 174.206 176.000 -0.006 0.000 0.967 245 Q CA -0.803 54.973 55.803 -0.046 0.000 0.887 245 Q CB 0.857 29.563 28.738 -0.053 0.000 1.516 245 Q HN -0.244 nan 8.270 nan 0.000 0.395 246 K N 1.952 122.346 120.400 -0.010 0.000 2.724 246 K HA 0.366 4.686 4.320 -0.000 0.000 0.198 246 K C 0.732 177.338 176.600 0.010 0.000 1.099 246 K CA 0.349 56.641 56.287 0.008 0.000 1.025 246 K CB 1.017 33.517 32.500 -0.000 0.000 1.509 246 K HN 0.709 nan 8.250 nan 0.000 0.564 247 A N 1.734 124.560 122.820 0.011 0.000 1.954 247 A HA -0.237 4.083 4.320 -0.000 0.000 0.222 247 A C 2.004 179.600 177.584 0.020 0.000 1.199 247 A CA 1.585 53.625 52.037 0.006 0.000 0.657 247 A CB -0.548 18.444 19.000 -0.014 0.000 0.823 247 A HN 0.545 nan 8.150 nan 0.000 0.463 248 L N -1.281 119.958 121.223 0.026 0.000 1.989 248 L HA -0.260 4.080 4.340 -0.000 0.000 0.211 248 L C 3.147 180.036 176.870 0.033 0.000 1.071 248 L CA 1.415 56.275 54.840 0.034 0.000 0.749 248 L CB -0.637 41.441 42.059 0.031 0.000 0.890 248 L HN 0.482 nan 8.230 nan 0.000 0.431 249 A N -0.471 122.362 122.820 0.021 0.000 1.972 249 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 249 A C 2.146 179.742 177.584 0.021 0.000 1.169 249 A CA 1.195 53.242 52.037 0.016 0.000 0.635 249 A CB -0.616 18.387 19.000 0.006 0.000 0.810 249 A HN 0.387 nan 8.150 nan 0.000 0.446 250 L N -1.804 119.432 121.223 0.021 0.000 2.456 250 L HA -0.030 4.310 4.340 -0.000 0.000 0.224 250 L C 1.892 178.791 176.870 0.048 0.000 1.148 250 L CA 1.321 56.175 54.840 0.024 0.000 0.825 250 L CB -0.572 41.496 42.059 0.014 0.000 0.937 250 L HN 0.681 nan 8.230 nan 0.000 0.450 251 G N -1.166 107.675 108.800 0.068 0.000 2.284 251 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.201 251 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.201 251 G C 0.545 175.558 174.900 0.187 0.000 0.998 251 G CA -0.077 45.099 45.100 0.125 0.000 0.651 251 G HN 0.478 nan 8.290 nan 0.000 0.489 252 A N 0.583 123.470 122.820 0.111 0.000 2.547 252 A HA 0.446 4.766 4.320 -0.000 0.000 0.233 252 A C 1.212 178.873 177.584 0.129 0.000 1.067 252 A CA 1.275 53.371 52.037 0.098 0.000 0.763 252 A CB 0.209 19.234 19.000 0.043 0.000 1.007 252 A HN 0.240 nan 8.150 nan 0.000 0.506 253 D N 0.055 120.537 120.400 0.137 0.000 2.201 253 D HA 0.152 4.792 4.640 -0.000 0.000 0.209 253 D C 0.165 176.512 176.300 0.078 0.000 0.961 253 D CA 1.204 55.288 54.000 0.140 0.000 0.861 253 D CB 0.095 40.998 40.800 0.173 0.000 0.997 253 D HN 0.457 nan 8.370 nan 0.000 0.486 254 L N 0.571 121.830 121.223 0.059 0.000 2.422 254 L HA 0.454 4.794 4.340 -0.000 0.000 0.264 254 L C -0.906 175.970 176.870 0.010 0.000 0.984 254 L CA -0.812 54.049 54.840 0.036 0.000 0.819 254 L CB 3.401 45.484 42.059 0.040 0.000 1.330 254 L HN -0.287 nan 8.230 nan 0.000 0.410 255 V N 4.653 124.562 119.914 -0.008 0.000 2.735 255 V HA 0.777 4.897 4.120 -0.000 0.000 0.310 255 V C -1.407 174.629 176.094 -0.097 0.000 1.061 255 V CA -0.449 61.806 62.300 -0.075 0.000 0.913 255 V CB 2.151 33.940 31.823 -0.058 0.000 1.005 255 V HN 0.614 nan 8.190 nan 0.000 0.428 256 L N 4.411 125.502 121.223 -0.221 0.000 2.472 256 L HA 0.780 5.120 4.340 -0.000 0.000 0.260 256 L C -0.846 175.834 176.870 -0.317 0.000 0.963 256 L CA -0.360 54.391 54.840 -0.149 0.000 0.829 256 L CB 2.276 44.315 42.059 -0.034 0.000 1.348 256 L HN 0.741 nan 8.230 nan 0.000 0.408 257 H N 0.375 119.431 119.070 -0.023 0.000 2.894 257 H HA 0.513 5.069 4.556 -0.000 0.000 0.368 257 H C -0.957 174.322 175.328 -0.082 0.000 1.181 257 H CA -0.888 55.139 56.048 -0.036 0.000 1.146 257 H CB 2.305 32.061 29.762 -0.009 0.000 1.839 257 H HN 0.728 nan 8.280 nan 0.000 0.557 258 S N 0.869 116.570 115.700 0.001 0.000 2.835 258 S HA 0.305 4.775 4.470 -0.000 0.000 0.286 258 S C 1.243 175.770 174.600 -0.122 0.000 1.194 258 S CA -0.213 57.915 58.200 -0.121 0.000 1.031 258 S CB -0.200 62.842 63.200 -0.263 0.000 1.216 258 S HN 0.711 nan 8.310 nan 0.000 0.502 259 A N 4.071 126.847 122.820 -0.073 0.000 2.148 259 A HA -0.086 4.234 4.320 -0.000 0.000 0.222 259 A C 2.108 179.618 177.584 -0.124 0.000 1.161 259 A CA 2.245 54.235 52.037 -0.079 0.000 0.662 259 A CB -1.320 17.641 19.000 -0.065 0.000 0.799 259 A HN 0.782 nan 8.150 nan 0.000 0.466 260 T N 0.001 114.453 114.554 -0.171 0.000 2.778 260 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 260 T C 1.775 176.300 174.700 -0.292 0.000 1.050 260 T CA 1.679 63.655 62.100 -0.208 0.000 1.137 260 T CB -0.089 68.638 68.868 -0.235 0.000 0.860 260 T HN 0.590 nan 8.240 nan 0.000 0.468 261 K N 0.300 120.456 120.400 -0.407 0.000 2.103 261 K HA 0.204 4.524 4.320 -0.000 0.000 0.215 261 K C 1.910 178.256 176.600 -0.422 0.000 1.027 261 K CA 0.643 56.553 56.287 -0.628 0.000 0.953 261 K CB -0.871 30.954 32.500 -1.125 0.000 0.904 261 K HN 0.237 nan 8.250 nan 0.000 0.454 262 F N 1.976 121.850 119.950 -0.127 0.000 2.118 262 F HA 0.075 4.602 4.527 -0.000 0.000 0.293 262 F C 2.528 178.308 175.800 -0.034 0.000 1.102 262 F CA 0.614 58.598 58.000 -0.027 0.000 1.247 262 F CB -1.000 38.021 39.000 0.034 0.000 1.017 262 F HN -0.051 nan 8.300 nan 0.000 0.475 263 L N -0.261 121.038 121.223 0.126 0.000 2.021 263 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 263 L C 2.635 179.525 176.870 0.034 0.000 1.074 263 L CA 1.778 56.635 54.840 0.029 0.000 0.760 263 L CB -1.486 40.544 42.059 -0.048 0.000 0.889 263 L HN 0.328 nan 8.230 nan 0.000 0.433 264 G N -1.583 107.225 108.800 0.014 0.000 2.395 264 G HA2 0.038 3.998 3.960 -0.000 0.000 0.214 264 G HA3 0.038 3.998 3.960 -0.000 0.000 0.214 264 G C 1.282 176.281 174.900 0.165 0.000 1.177 264 G CA 0.600 45.723 45.100 0.039 0.000 0.794 264 G HN 0.564 nan 8.290 nan 0.000 0.532 265 G N -0.474 108.371 108.800 0.076 0.000 2.337 265 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.290 265 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.290 265 G C 0.579 175.436 174.900 -0.072 0.000 1.003 265 G CA 1.350 46.474 45.100 0.040 0.000 0.825 265 G HN 0.691 nan 8.290 nan 0.000 0.509 266 H N -1.048 117.999 119.070 -0.038 0.000 3.233 266 H HA 0.227 4.783 4.556 -0.000 0.000 0.263 266 H C 1.310 176.604 175.328 -0.057 0.000 1.168 266 H CA -0.095 55.935 56.048 -0.029 0.000 1.159 266 H CB 0.432 30.180 29.762 -0.023 0.000 1.593 266 H HN 0.319 nan 8.280 nan 0.000 0.580 267 N N 1.916 120.613 118.700 -0.005 0.000 2.721 267 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 267 N C -0.648 174.831 175.510 -0.052 0.000 1.072 267 N CA 1.466 54.476 53.050 -0.068 0.000 0.710 267 N CB -1.023 37.407 38.487 -0.096 0.000 0.993 267 N HN 0.709 nan 8.380 nan 0.000 0.547 268 D N -1.797 118.591 120.400 -0.020 0.000 2.620 268 D HA 0.364 5.004 4.640 -0.000 0.000 0.260 268 D C 0.116 176.394 176.300 -0.037 0.000 1.367 268 D CA -0.432 53.552 54.000 -0.027 0.000 0.805 268 D CB 0.226 41.025 40.800 -0.002 0.000 1.096 268 D HN 0.103 nan 8.370 nan 0.000 0.488 269 V N -0.216 119.668 119.914 -0.051 0.000 3.106 269 V HA 0.345 4.465 4.120 -0.000 0.000 0.280 269 V C -2.039 174.011 176.094 -0.072 0.000 1.525 269 V CA -0.859 61.409 62.300 -0.053 0.000 0.999 269 V CB 1.895 33.692 31.823 -0.043 0.000 1.186 269 V HN 0.129 nan 8.190 nan 0.000 0.448 270 L N 4.997 126.179 121.223 -0.067 0.000 2.331 270 L HA 1.042 5.382 4.340 -0.000 0.000 0.275 270 L C 0.062 176.892 176.870 -0.067 0.000 1.022 270 L CA -0.269 54.523 54.840 -0.080 0.000 0.812 270 L CB 1.669 43.686 42.059 -0.070 0.000 1.257 270 L HN 1.105 nan 8.230 nan 0.000 0.435 271 A N 1.227 123.999 122.820 -0.079 0.000 2.594 271 A HA 0.641 4.961 4.320 -0.000 0.000 0.301 271 A C -0.809 176.731 177.584 -0.073 0.000 1.022 271 A CA -0.086 51.913 52.037 -0.063 0.000 0.738 271 A CB 1.057 20.025 19.000 -0.054 0.000 1.263 271 A HN 0.810 nan 8.150 nan 0.000 0.409 272 G N -0.711 108.052 108.800 -0.062 0.000 2.498 272 G HA2 0.848 4.808 3.960 -0.000 0.000 0.312 272 G HA3 0.848 4.808 3.960 -0.000 0.000 0.312 272 G C -0.321 174.549 174.900 -0.049 0.000 1.230 272 G CA -0.128 44.935 45.100 -0.063 0.000 0.968 272 G HN 2.453 nan 8.290 nan 0.000 0.481 273 C N -0.003 119.282 119.300 -0.025 0.000 3.090 273 C HA 0.820 5.280 4.460 -0.000 0.000 0.347 273 C C -0.969 174.028 174.990 0.012 0.000 1.147 273 C CA -1.095 57.914 59.018 -0.016 0.000 1.305 273 C CB 0.245 27.985 27.740 0.000 0.000 1.692 273 C HN 0.719 nan 8.230 nan 0.000 0.506 274 I N 2.985 123.547 120.570 -0.013 0.000 2.608 274 I HA 0.665 4.835 4.170 -0.000 0.000 0.295 274 I C -0.119 176.001 176.117 0.006 0.000 1.049 274 I CA -0.115 61.183 61.300 -0.004 0.000 1.063 274 I CB 2.499 40.480 38.000 -0.033 0.000 1.248 274 I HN 0.890 nan 8.210 nan 0.000 0.424 275 S N 2.883 118.598 115.700 0.024 0.000 2.536 275 S HA 0.975 5.445 4.470 -0.000 0.000 0.287 275 S C -0.227 174.386 174.600 0.022 0.000 1.101 275 S CA -0.765 57.450 58.200 0.025 0.000 0.950 275 S CB 2.357 65.584 63.200 0.046 0.000 1.056 275 S HN 1.068 nan 8.310 nan 0.000 0.481 276 G N 1.134 109.945 108.800 0.017 0.000 2.335 276 G HA2 0.534 4.494 3.960 -0.000 0.000 0.291 276 G HA3 0.534 4.494 3.960 -0.000 0.000 0.291 276 G C -3.580 171.329 174.900 0.016 0.000 1.261 276 G CA -0.740 44.373 45.100 0.021 0.000 0.871 276 G HN 0.519 nan 8.290 nan 0.000 0.491 277 P HA 0.206 nan 4.420 nan 0.000 0.271 277 P C 1.239 178.543 177.300 0.007 0.000 1.216 277 P CA -0.351 62.756 63.100 0.012 0.000 0.776 277 P CB 1.653 33.361 31.700 0.013 0.000 0.881 278 L N 2.888 124.114 121.223 0.004 0.000 1.971 278 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 278 L C 2.568 179.438 176.870 -0.001 0.000 1.072 278 L CA 1.916 56.756 54.840 0.000 0.000 0.758 278 L CB -0.480 41.579 42.059 0.000 0.000 0.889 278 L HN 0.469 nan 8.230 nan 0.000 0.433 279 K N -0.234 120.167 120.400 0.000 0.000 2.207 279 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 279 K C 1.859 178.461 176.600 0.003 0.000 1.046 279 K CA 1.788 58.075 56.287 0.001 0.000 0.929 279 K CB -0.143 32.358 32.500 0.002 0.000 0.720 279 K HN 0.414 nan 8.250 nan 0.000 0.463 280 L N -0.735 120.492 121.223 0.006 0.000 2.194 280 L HA -0.092 4.248 4.340 -0.000 0.000 0.197 280 L C 2.397 179.266 176.870 -0.001 0.000 1.106 280 L CA 0.549 55.394 54.840 0.009 0.000 0.785 280 L CB -0.632 41.438 42.059 0.019 0.000 0.960 280 L HN -0.021 nan 8.230 nan 0.000 0.465 281 V N 0.529 120.441 119.914 -0.005 0.000 2.277 281 V HA -0.380 3.740 4.120 -0.000 0.000 0.253 281 V C 2.714 178.790 176.094 -0.030 0.000 1.067 281 V CA 2.732 65.021 62.300 -0.018 0.000 1.047 281 V CB -0.365 31.448 31.823 -0.016 0.000 0.649 281 V HN 0.739 nan 8.190 nan 0.000 0.447 282 S N -0.886 114.800 115.700 -0.024 0.000 2.365 282 S HA -0.291 4.179 4.470 -0.000 0.000 0.225 282 S C 1.900 176.479 174.600 -0.036 0.000 1.039 282 S CA 1.676 59.857 58.200 -0.031 0.000 1.033 282 S CB -0.792 62.397 63.200 -0.019 0.000 0.887 282 S HN 0.749 nan 8.310 nan 0.000 0.447 283 E N 1.218 121.406 120.200 -0.021 0.000 2.130 283 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 283 E C 2.061 178.650 176.600 -0.017 0.000 0.998 283 E CA 1.427 57.819 56.400 -0.014 0.000 0.806 283 E CB -0.349 29.349 29.700 -0.003 0.000 0.738 283 E HN 0.685 nan 8.360 nan 0.000 0.459 284 I N -0.041 120.514 120.570 -0.024 0.000 2.235 284 I HA -0.202 3.968 4.170 -0.000 0.000 0.241 284 I C 2.708 178.807 176.117 -0.029 0.000 1.085 284 I CA 0.744 62.030 61.300 -0.023 0.000 1.378 284 I CB -0.400 37.578 38.000 -0.037 0.000 1.076 284 I HN -0.005 nan 8.210 nan 0.000 0.415 285 R N 1.784 122.237 120.500 -0.079 0.000 2.140 285 R HA -0.244 4.096 4.340 -0.000 0.000 0.250 285 R C 2.050 178.204 176.300 -0.243 0.000 1.150 285 R CA 2.167 58.171 56.100 -0.160 0.000 0.966 285 R CB -0.320 29.865 30.300 -0.191 0.000 0.869 285 R HN 0.322 nan 8.270 nan 0.000 0.445 286 N N 0.353 118.968 118.700 -0.141 0.000 2.013 286 N HA -0.196 4.544 4.740 -0.000 0.000 0.195 286 N C 1.567 177.081 175.510 0.007 0.000 1.051 286 N CA 1.618 54.628 53.050 -0.067 0.000 0.851 286 N CB -0.600 37.876 38.487 -0.018 0.000 1.044 286 N HN 0.246 nan 8.380 nan 0.000 0.422 287 L N 0.617 121.854 121.223 0.023 0.000 2.127 287 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 287 L C 2.158 179.077 176.870 0.081 0.000 1.089 287 L CA 1.875 56.744 54.840 0.049 0.000 0.757 287 L CB -1.027 41.057 42.059 0.042 0.000 0.899 287 L HN 0.347 nan 8.230 nan 0.000 0.434 288 H N -1.103 117.955 119.070 -0.019 0.000 2.321 288 H HA -0.196 4.360 4.556 -0.000 0.000 0.300 288 H C 2.146 177.549 175.328 0.125 0.000 1.087 288 H CA 2.383 58.438 56.048 0.011 0.000 1.319 288 H CB -0.419 29.313 29.762 -0.049 0.000 1.379 288 H HN 0.628 nan 8.280 nan 0.000 0.501 289 H N -1.063 118.021 119.070 0.023 0.000 2.460 289 H HA -0.096 4.460 4.556 -0.000 0.000 0.297 289 H C 1.993 177.350 175.328 0.049 0.000 1.103 289 H CA 0.998 57.079 56.048 0.055 0.000 1.292 289 H CB 0.191 29.994 29.762 0.069 0.000 1.376 289 H HN 0.376 nan 8.280 nan 0.000 0.531 290 I N 0.050 120.700 120.570 0.132 0.000 2.368 290 I HA -0.193 3.977 4.170 -0.000 0.000 0.238 290 I C 1.891 178.029 176.117 0.035 0.000 1.076 290 I CA 0.544 61.893 61.300 0.082 0.000 1.397 290 I CB -0.039 37.999 38.000 0.063 0.000 1.141 290 I HN 0.171 nan 8.210 nan 0.000 0.430 291 L N 1.210 122.443 121.223 0.017 0.000 2.349 291 L HA -0.076 4.264 4.340 -0.000 0.000 0.220 291 L C 1.040 177.897 176.870 -0.023 0.000 1.130 291 L CA 0.710 55.555 54.840 0.009 0.000 0.791 291 L CB -1.643 40.432 42.059 0.027 0.000 0.918 291 L HN 0.567 nan 8.230 nan 0.000 0.444 292 G N 0.911 109.661 108.800 -0.084 0.000 2.296 292 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.263 292 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.263 292 G C 0.553 175.410 174.900 -0.073 0.000 0.887 292 G CA 0.269 45.308 45.100 -0.100 0.000 1.318 292 G HN 0.561 nan 8.290 nan 0.000 0.403 293 G N 0.158 108.888 108.800 -0.117 0.000 4.044 293 G HA2 0.704 4.664 3.960 -0.000 0.000 0.297 293 G HA3 0.704 4.664 3.960 -0.000 0.000 0.297 293 G C 0.825 175.841 174.900 0.193 0.000 1.101 293 G CA 0.821 45.964 45.100 0.071 0.000 0.884 293 G HN 1.777 nan 8.290 nan 0.000 0.538 294 A N 0.226 123.124 122.820 0.130 0.000 2.613 294 A HA 0.320 4.640 4.320 -0.000 0.000 0.230 294 A C 0.113 177.781 177.584 0.140 0.000 1.051 294 A CA 0.185 52.351 52.037 0.215 0.000 0.754 294 A CB 0.359 19.447 19.000 0.146 0.000 0.979 294 A HN 0.910 nan 8.150 nan 0.000 0.510 295 L N 2.851 124.150 121.223 0.127 0.000 2.289 295 L HA 0.301 4.641 4.340 -0.000 0.000 0.285 295 L C 0.494 177.385 176.870 0.035 0.000 1.049 295 L CA -0.503 54.374 54.840 0.061 0.000 0.804 295 L CB 0.833 42.916 42.059 0.042 0.000 1.195 295 L HN 0.830 nan 8.230 nan 0.000 0.428 296 N N 5.536 124.243 118.700 0.013 0.000 2.454 296 N HA 0.065 4.805 4.740 -0.000 0.000 0.254 296 N C -1.949 173.558 175.510 -0.005 0.000 1.228 296 N CA -0.973 52.073 53.050 -0.007 0.000 0.900 296 N CB 1.522 39.999 38.487 -0.016 0.000 1.089 296 N HN 0.480 nan 8.380 nan 0.000 0.449 297 P HA -0.124 nan 4.420 nan 0.000 0.215 297 P C 0.956 178.268 177.300 0.021 0.000 1.157 297 P CA 1.313 64.408 63.100 -0.008 0.000 0.874 297 P CB 0.203 31.879 31.700 -0.041 0.000 0.790 298 N N -0.505 118.195 118.700 -0.000 0.000 2.094 298 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 298 N C 1.699 177.242 175.510 0.055 0.000 1.023 298 N CA 1.738 54.798 53.050 0.018 0.000 0.857 298 N CB -0.677 37.799 38.487 -0.018 0.000 1.013 298 N HN 0.094 nan 8.380 nan 0.000 0.426 299 A N 1.378 124.211 122.820 0.022 0.000 1.858 299 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 299 A C 2.473 180.066 177.584 0.015 0.000 1.190 299 A CA 2.023 54.066 52.037 0.010 0.000 0.617 299 A CB -1.015 17.981 19.000 -0.006 0.000 0.827 299 A HN 0.319 nan 8.150 nan 0.000 0.443 300 A N -1.312 121.520 122.820 0.020 0.000 1.903 300 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 300 A C 2.179 179.773 177.584 0.016 0.000 1.191 300 A CA 2.078 54.122 52.037 0.012 0.000 0.638 300 A CB -1.041 17.972 19.000 0.022 0.000 0.823 300 A HN 0.823 nan 8.150 nan 0.000 0.451 301 Y N 0.355 120.625 120.300 -0.050 0.000 2.097 301 Y HA -0.195 4.355 4.550 -0.000 0.000 0.282 301 Y C 2.081 177.941 175.900 -0.066 0.000 1.152 301 Y CA 1.937 60.004 58.100 -0.054 0.000 1.136 301 Y CB -0.386 38.042 38.460 -0.053 0.000 0.975 301 Y HN 0.228 nan 8.280 nan 0.000 0.498 302 L N -0.275 120.963 121.223 0.025 0.000 2.051 302 L HA -0.314 4.026 4.340 -0.000 0.000 0.214 302 L C 2.438 179.193 176.870 -0.193 0.000 1.076 302 L CA 1.825 56.615 54.840 -0.084 0.000 0.758 302 L CB -0.648 41.398 42.059 -0.021 0.000 0.890 302 L HN 0.365 nan 8.230 nan 0.000 0.433 303 I N -0.363 120.121 120.570 -0.142 0.000 2.163 303 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 303 I C 2.429 178.437 176.117 -0.181 0.000 1.081 303 I CA 1.361 62.584 61.300 -0.129 0.000 1.353 303 I CB -0.170 37.777 38.000 -0.088 0.000 1.054 303 I HN 0.149 nan 8.210 nan 0.000 0.407 304 I N 0.197 120.627 120.570 -0.234 0.000 2.248 304 I HA -0.343 3.827 4.170 -0.000 0.000 0.248 304 I C 2.766 178.682 176.117 -0.337 0.000 1.107 304 I CA 1.316 62.454 61.300 -0.269 0.000 1.373 304 I CB -0.470 37.351 38.000 -0.298 0.000 1.055 304 I HN 0.229 nan 8.210 nan 0.000 0.418 305 R N 0.834 121.043 120.500 -0.486 0.000 2.092 305 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 305 R C 2.303 178.456 176.300 -0.245 0.000 1.119 305 R CA 1.497 57.340 56.100 -0.427 0.000 0.970 305 R CB -0.443 29.553 30.300 -0.506 0.000 0.864 305 R HN 0.444 nan 8.270 nan 0.000 0.440 306 G N 0.545 109.217 108.800 -0.214 0.000 2.402 306 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 306 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 306 G C 1.433 176.338 174.900 0.008 0.000 1.162 306 G CA 0.334 45.390 45.100 -0.074 0.000 0.777 306 G HN 0.209 nan 8.290 nan 0.000 0.539 307 M N 0.525 120.097 119.600 -0.047 0.000 2.539 307 M HA 0.012 4.492 4.480 -0.000 0.000 0.261 307 M C 2.096 178.381 176.300 -0.024 0.000 1.069 307 M CA 0.688 55.968 55.300 -0.033 0.000 1.081 307 M CB -0.173 32.377 32.600 -0.083 0.000 1.412 307 M HN 0.078 nan 8.290 nan 0.000 0.482 308 K N 0.211 120.586 120.400 -0.043 0.000 2.209 308 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 308 K C 1.542 178.202 176.600 0.100 0.000 1.048 308 K CA 1.555 57.825 56.287 -0.027 0.000 0.940 308 K CB -0.320 32.141 32.500 -0.065 0.000 0.729 308 K HN 0.435 nan 8.250 nan 0.000 0.451 309 T N -1.699 112.926 114.554 0.118 0.000 3.380 309 T HA 0.159 4.509 4.350 -0.000 0.000 0.289 309 T C 1.144 175.936 174.700 0.154 0.000 1.012 309 T CA -0.443 61.734 62.100 0.129 0.000 0.944 309 T CB 0.048 68.954 68.868 0.064 0.000 1.172 309 T HN -0.123 nan 8.240 nan 0.000 0.502 310 L N 2.925 124.297 121.223 0.248 0.000 1.943 310 L HA -0.050 4.290 4.340 -0.000 0.000 0.215 310 L C 2.695 179.697 176.870 0.220 0.000 1.074 310 L CA 2.434 57.387 54.840 0.188 0.000 0.759 310 L CB -0.958 41.160 42.059 0.099 0.000 0.888 310 L HN 0.651 nan 8.230 nan 0.000 0.433 311 H N -0.527 118.536 119.070 -0.012 0.000 2.252 311 H HA -0.235 4.321 4.556 -0.000 0.000 0.292 311 H C 2.310 177.641 175.328 0.004 0.000 1.082 311 H CA 2.129 58.170 56.048 -0.012 0.000 1.229 311 H CB -1.563 28.193 29.762 -0.011 0.000 1.353 311 H HN 0.293 nan 8.280 nan 0.000 0.488 312 L N 0.804 121.710 121.223 -0.529 0.000 2.030 312 L HA -0.255 4.085 4.340 -0.000 0.000 0.222 312 L C 2.920 179.727 176.870 -0.104 0.000 1.082 312 L CA 2.234 56.866 54.840 -0.347 0.000 0.785 312 L CB -0.795 41.038 42.059 -0.377 0.000 0.895 312 L HN 0.347 nan 8.230 nan 0.000 0.439 313 R N -1.154 119.325 120.500 -0.036 0.000 2.064 313 R HA -0.117 4.223 4.340 -0.000 0.000 0.228 313 R C 2.188 178.520 176.300 0.053 0.000 1.144 313 R CA 1.339 57.459 56.100 0.033 0.000 0.932 313 R CB -0.629 29.715 30.300 0.072 0.000 0.833 313 R HN 0.153 nan 8.270 nan 0.000 0.429 314 V N 1.646 121.584 119.914 0.041 0.000 2.252 314 V HA -0.385 3.735 4.120 -0.000 0.000 0.255 314 V C 2.438 178.543 176.094 0.019 0.000 1.071 314 V CA 2.083 64.380 62.300 -0.005 0.000 1.050 314 V CB -0.736 31.057 31.823 -0.050 0.000 0.654 314 V HN 0.431 nan 8.190 nan 0.000 0.448 315 Q N -0.743 119.067 119.800 0.018 0.000 1.967 315 Q HA -0.384 3.956 4.340 -0.000 0.000 0.210 315 Q C 2.429 178.449 176.000 0.035 0.000 1.005 315 Q CA 2.679 58.494 55.803 0.020 0.000 0.862 315 Q CB -0.319 28.421 28.738 0.003 0.000 0.939 315 Q HN 0.704 nan 8.270 nan 0.000 0.417 316 Q N 0.290 120.109 119.800 0.032 0.000 2.118 316 Q HA -0.268 4.072 4.340 -0.000 0.000 0.211 316 Q C 1.918 177.968 176.000 0.083 0.000 0.998 316 Q CA 2.423 58.255 55.803 0.047 0.000 0.872 316 Q CB -0.192 28.576 28.738 0.051 0.000 0.925 316 Q HN 0.404 nan 8.270 nan 0.000 0.414 317 Q N -0.452 119.422 119.800 0.123 0.000 2.020 317 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 317 Q C 2.016 178.125 176.000 0.183 0.000 0.982 317 Q CA 1.374 57.295 55.803 0.197 0.000 0.838 317 Q CB -0.434 28.464 28.738 0.266 0.000 0.899 317 Q HN 0.466 nan 8.270 nan 0.000 0.423 318 N N 0.712 119.503 118.700 0.151 0.000 2.060 318 N HA -0.141 4.599 4.740 -0.000 0.000 0.195 318 N C 1.922 177.533 175.510 0.167 0.000 1.028 318 N CA 1.637 54.803 53.050 0.193 0.000 0.861 318 N CB -0.390 38.174 38.487 0.129 0.000 1.029 318 N HN 0.126 nan 8.380 nan 0.000 0.428 319 S N 0.245 115.992 115.700 0.077 0.000 2.361 319 S HA -0.113 4.357 4.470 -0.000 0.000 0.214 319 S C 2.088 176.645 174.600 -0.073 0.000 1.034 319 S CA 1.820 60.019 58.200 -0.002 0.000 1.025 319 S CB -0.992 62.181 63.200 -0.044 0.000 0.996 319 S HN 0.390 nan 8.310 nan 0.000 0.422 320 T N 2.896 117.414 114.554 -0.060 0.000 2.653 320 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 320 T C 1.977 176.459 174.700 -0.364 0.000 1.037 320 T CA 1.647 63.702 62.100 -0.074 0.000 1.159 320 T CB -0.909 67.941 68.868 -0.030 0.000 0.859 320 T HN 0.503 nan 8.240 nan 0.000 0.449 321 A N 1.562 124.193 122.820 -0.316 0.000 1.842 321 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 321 A C 2.205 179.472 177.584 -0.529 0.000 1.206 321 A CA 1.866 53.659 52.037 -0.406 0.000 0.630 321 A CB -1.194 17.823 19.000 0.027 0.000 0.839 321 A HN 0.372 nan 8.150 nan 0.000 0.447 322 L N 0.340 121.357 121.223 -0.345 0.000 1.980 322 L HA -0.295 4.045 4.340 -0.000 0.000 0.232 322 L C 2.700 179.439 176.870 -0.218 0.000 1.092 322 L CA 2.709 57.408 54.840 -0.235 0.000 0.808 322 L CB -0.978 41.103 42.059 0.036 0.000 0.908 322 L HN 0.511 nan 8.230 nan 0.000 0.442 323 R N -1.317 119.078 120.500 -0.175 0.000 2.136 323 R HA -0.262 4.078 4.340 -0.000 0.000 0.242 323 R C 2.090 178.360 176.300 -0.051 0.000 1.131 323 R CA 1.927 57.943 56.100 -0.140 0.000 0.937 323 R CB -1.076 29.028 30.300 -0.328 0.000 0.863 323 R HN 0.401 nan 8.270 nan 0.000 0.435 324 M N 0.577 120.140 119.600 -0.062 0.000 2.149 324 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 324 M C 2.455 178.651 176.300 -0.174 0.000 1.064 324 M CA 1.635 56.833 55.300 -0.170 0.000 1.102 324 M CB -1.288 30.973 32.600 -0.566 0.000 1.369 324 M HN 0.280 nan 8.290 nan 0.000 0.408 325 A N 0.311 122.996 122.820 -0.225 0.000 1.842 325 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 325 A C 2.048 179.571 177.584 -0.103 0.000 1.206 325 A CA 2.089 54.024 52.037 -0.171 0.000 0.630 325 A CB -0.903 17.906 19.000 -0.317 0.000 0.839 325 A HN 0.582 nan 8.150 nan 0.000 0.447 326 E N -0.326 119.818 120.200 -0.094 0.000 2.048 326 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 326 E C 1.955 178.520 176.600 -0.058 0.000 1.021 326 E CA 1.558 57.919 56.400 -0.065 0.000 0.825 326 E CB -0.530 29.133 29.700 -0.061 0.000 0.756 326 E HN 0.675 nan 8.360 nan 0.000 0.454 327 I N 1.173 121.714 120.570 -0.048 0.000 2.181 327 I HA -0.346 3.824 4.170 -0.000 0.000 0.247 327 I C 2.519 178.610 176.117 -0.042 0.000 1.081 327 I CA 1.205 62.489 61.300 -0.027 0.000 1.340 327 I CB -0.338 37.659 38.000 -0.004 0.000 1.036 327 I HN 0.154 nan 8.210 nan 0.000 0.417 328 L N 0.073 121.235 121.223 -0.103 0.000 2.023 328 L HA -0.210 4.130 4.340 -0.000 0.000 0.205 328 L C 2.652 179.463 176.870 -0.098 0.000 1.073 328 L CA 1.568 56.303 54.840 -0.175 0.000 0.745 328 L CB -0.537 41.325 42.059 -0.328 0.000 0.900 328 L HN 0.279 nan 8.230 nan 0.000 0.435 329 E N 0.434 120.590 120.200 -0.073 0.000 2.097 329 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 329 E C 2.049 178.622 176.600 -0.046 0.000 1.000 329 E CA 1.657 58.026 56.400 -0.051 0.000 0.804 329 E CB -0.031 29.639 29.700 -0.050 0.000 0.740 329 E HN 0.451 nan 8.360 nan 0.000 0.454 330 A N 0.735 123.531 122.820 -0.039 0.000 2.015 330 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 330 A C 1.200 178.763 177.584 -0.036 0.000 1.163 330 A CA 0.651 52.662 52.037 -0.043 0.000 0.646 330 A CB -0.645 18.328 19.000 -0.044 0.000 0.806 330 A HN 0.463 nan 8.150 nan 0.000 0.448 331 H N 0.743 119.754 119.070 -0.099 0.000 2.972 331 H HA 0.038 4.594 4.556 -0.000 0.000 0.343 331 H C -1.391 173.884 175.328 -0.089 0.000 1.054 331 H CA -0.495 55.493 56.048 -0.101 0.000 1.412 331 H CB 1.142 30.821 29.762 -0.138 0.000 1.385 331 H HN 0.145 nan 8.280 nan 0.000 0.600 332 P HA -0.071 nan 4.420 nan 0.000 0.215 332 P C 0.904 178.252 177.300 0.080 0.000 1.157 332 P CA 1.181 64.239 63.100 -0.069 0.000 0.856 332 P CB 0.367 31.970 31.700 -0.161 0.000 0.786 333 K N -0.423 120.139 120.400 0.270 0.000 2.515 333 K HA 0.058 4.378 4.320 -0.000 0.000 0.196 333 K C 0.270 176.905 176.600 0.059 0.000 1.038 333 K CA 0.252 56.629 56.287 0.149 0.000 0.967 333 K CB -0.285 32.288 32.500 0.122 0.000 0.780 333 K HN 0.004 nan 8.250 nan 0.000 0.483 334 V N 1.529 121.494 119.914 0.085 0.000 2.320 334 V HA 0.154 4.274 4.120 -0.000 0.000 0.265 334 V C 1.143 177.273 176.094 0.060 0.000 1.048 334 V CA -0.310 62.002 62.300 0.021 0.000 0.865 334 V CB 1.074 32.853 31.823 -0.072 0.000 1.043 334 V HN 0.189 nan 8.190 nan 0.000 0.474 335 R N 2.469 123.029 120.500 0.100 0.000 2.070 335 R HA -0.063 4.277 4.340 -0.000 0.000 0.233 335 R C 0.706 177.068 176.300 0.103 0.000 1.137 335 R CA 1.328 57.485 56.100 0.094 0.000 0.945 335 R CB 0.170 30.543 30.300 0.123 0.000 0.845 335 R HN 0.744 nan 8.270 nan 0.000 0.430 336 H N -1.550 117.555 119.070 0.058 0.000 3.016 336 H HA 0.451 5.007 4.556 -0.000 0.000 0.362 336 H C -1.761 173.575 175.328 0.014 0.000 1.233 336 H CA -0.833 55.194 56.048 -0.037 0.000 1.124 336 H CB 1.916 31.614 29.762 -0.106 0.000 1.850 336 H HN -0.091 nan 8.280 nan 0.000 0.549 337 V N 3.891 124.065 119.914 0.433 0.000 2.760 337 V HA 0.307 4.427 4.120 -0.000 0.000 0.309 337 V C -1.271 174.852 176.094 0.048 0.000 1.077 337 V CA -0.667 61.791 62.300 0.264 0.000 0.910 337 V CB 1.859 33.792 31.823 0.183 0.000 1.008 337 V HN 0.600 nan 8.190 nan 0.000 0.424 338 Y N 4.216 124.709 120.300 0.322 0.000 2.328 338 Y HA 0.757 5.307 4.550 -0.000 0.000 0.337 338 Y C -0.665 175.507 175.900 0.454 0.000 0.966 338 Y CA -0.851 57.435 58.100 0.309 0.000 1.136 338 Y CB 1.571 40.173 38.460 0.237 0.000 1.170 338 Y HN 0.625 nan 8.280 nan 0.000 0.470 339 Y N 4.979 125.547 120.300 0.448 0.000 2.294 339 Y HA 0.251 4.801 4.550 -0.000 0.000 0.316 339 Y C -2.542 173.422 175.900 0.108 0.000 1.265 339 Y CA -2.446 55.809 58.100 0.260 0.000 1.149 339 Y CB 1.925 40.483 38.460 0.162 0.000 1.293 339 Y HN 0.276 nan 8.280 nan 0.000 0.416 340 P HA -0.092 nan 4.420 nan 0.000 0.220 340 P C 1.423 178.355 177.300 -0.614 0.000 1.144 340 P CA 2.232 64.953 63.100 -0.633 0.000 0.800 340 P CB 0.274 31.777 31.700 -0.328 0.000 0.772 341 G N -0.690 107.397 108.800 -1.187 0.000 2.422 341 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 341 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 341 G C 0.578 175.222 174.900 -0.426 0.000 1.140 341 G CA 0.239 44.497 45.100 -1.404 0.000 0.775 341 G HN 0.222 nan 8.290 nan 0.000 0.545 342 L N 0.318 121.449 121.223 -0.153 0.000 2.436 342 L HA 0.168 4.508 4.340 -0.000 0.000 0.265 342 L C 1.660 178.192 176.870 -0.563 0.000 1.168 342 L CA -0.527 54.186 54.840 -0.211 0.000 0.815 342 L CB 0.909 42.961 42.059 -0.012 0.000 1.109 342 L HN 0.175 nan 8.230 nan 0.000 0.462 343 Q N 0.594 120.028 119.800 -0.611 0.000 2.187 343 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 343 Q C 1.951 177.834 176.000 -0.195 0.000 0.957 343 Q CA 1.354 56.775 55.803 -0.637 0.000 0.857 343 Q CB -0.035 28.512 28.738 -0.318 0.000 0.929 343 Q HN 0.833 nan 8.270 nan 0.000 0.453 344 S N 0.471 116.099 115.700 -0.120 0.000 2.493 344 S HA -0.128 4.342 4.470 -0.000 0.000 0.243 344 S C 0.807 175.432 174.600 0.042 0.000 0.991 344 S CA 0.531 58.704 58.200 -0.046 0.000 0.957 344 S CB -0.433 62.724 63.200 -0.072 0.000 0.756 344 S HN 0.365 nan 8.310 nan 0.000 0.521 345 H N 3.088 122.165 119.070 0.013 0.000 2.767 345 H HA 0.181 4.737 4.556 -0.000 0.000 0.316 345 H C -1.874 173.553 175.328 0.166 0.000 1.059 345 H CA -1.895 54.219 56.048 0.109 0.000 1.461 345 H CB 1.211 31.050 29.762 0.128 0.000 1.475 345 H HN -0.053 nan 8.280 nan 0.000 0.531 346 P HA -0.201 nan 4.420 nan 0.000 0.216 346 P C 0.573 178.122 177.300 0.415 0.000 1.167 346 P CA 1.617 64.830 63.100 0.189 0.000 0.914 346 P CB 0.285 32.017 31.700 0.053 0.000 0.793 347 E N -1.658 118.843 120.200 0.503 0.000 2.335 347 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 347 E C 1.273 177.968 176.600 0.158 0.000 1.077 347 E CA -0.041 56.510 56.400 0.252 0.000 1.010 347 E CB -1.036 28.740 29.700 0.127 0.000 1.141 347 E HN 0.441 nan 8.360 nan 0.000 0.452 348 H N 3.050 122.308 119.070 0.312 0.000 2.353 348 H HA -0.211 4.345 4.556 -0.000 0.000 0.298 348 H C 2.106 177.526 175.328 0.154 0.000 1.103 348 H CA 2.653 58.798 56.048 0.162 0.000 1.293 348 H CB -0.051 29.818 29.762 0.178 0.000 1.372 348 H HN 0.391 nan 8.280 nan 0.000 0.501 349 H N -0.363 118.686 119.070 -0.035 0.000 2.353 349 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 349 H C 2.380 177.662 175.328 -0.077 0.000 1.090 349 H CA 1.598 57.591 56.048 -0.092 0.000 1.327 349 H CB -0.972 28.799 29.762 0.015 0.000 1.383 349 H HN 0.506 nan 8.280 nan 0.000 0.508 350 I N 1.397 121.601 120.570 -0.610 0.000 2.252 350 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 350 I C 3.088 179.091 176.117 -0.191 0.000 1.102 350 I CA 1.008 62.088 61.300 -0.367 0.000 1.385 350 I CB -0.599 37.178 38.000 -0.372 0.000 1.064 350 I HN 0.290 nan 8.210 nan 0.000 0.414 351 A N 1.674 124.398 122.820 -0.160 0.000 1.892 351 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 351 A C 2.365 179.916 177.584 -0.055 0.000 1.188 351 A CA 2.077 54.080 52.037 -0.057 0.000 0.631 351 A CB -0.579 18.476 19.000 0.092 0.000 0.822 351 A HN 0.400 nan 8.150 nan 0.000 0.447 352 K N -0.085 120.272 120.400 -0.072 0.000 2.057 352 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 352 K C 2.185 178.742 176.600 -0.071 0.000 1.050 352 K CA 1.637 57.893 56.287 -0.050 0.000 0.935 352 K CB -0.252 32.186 32.500 -0.103 0.000 0.715 352 K HN 0.746 nan 8.250 nan 0.000 0.439 353 K N 1.627 121.982 120.400 -0.075 0.000 2.097 353 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 353 K C 1.980 178.543 176.600 -0.063 0.000 1.049 353 K CA 1.813 58.067 56.287 -0.055 0.000 0.933 353 K CB -0.033 32.441 32.500 -0.042 0.000 0.717 353 K HN 0.301 nan 8.250 nan 0.000 0.442 354 Q N -0.453 119.296 119.800 -0.085 0.000 2.316 354 Q HA 0.250 4.590 4.340 -0.000 0.000 0.235 354 Q C 0.573 176.504 176.000 -0.115 0.000 0.863 354 Q CA -0.236 55.518 55.803 -0.082 0.000 0.939 354 Q CB 0.232 28.930 28.738 -0.067 0.000 1.108 354 Q HN 0.200 nan 8.270 nan 0.000 0.522 355 M N 1.205 120.700 119.600 -0.175 0.000 2.573 355 M HA 0.278 4.758 4.480 -0.000 0.000 0.309 355 M C 0.371 176.486 176.300 -0.309 0.000 1.202 355 M CA -0.047 55.092 55.300 -0.268 0.000 0.975 355 M CB 1.951 34.304 32.600 -0.412 0.000 1.600 355 M HN 0.146 nan 8.290 nan 0.000 0.479 356 T N -2.643 111.716 114.554 -0.325 0.000 3.043 356 T HA 0.473 4.823 4.350 -0.000 0.000 0.272 356 T C 0.186 174.679 174.700 -0.346 0.000 0.990 356 T CA 0.050 61.994 62.100 -0.261 0.000 0.897 356 T CB 0.192 68.974 68.868 -0.144 0.000 1.111 356 T HN 0.841 nan 8.240 nan 0.000 0.529 357 G N 0.015 108.476 108.800 -0.566 0.000 2.687 357 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 357 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 357 G C -1.220 173.129 174.900 -0.919 0.000 1.420 357 G CA -0.879 43.900 45.100 -0.536 0.000 0.796 357 G HN 0.106 nan 8.290 nan 0.000 0.485 358 F N 0.670 120.603 119.950 -0.028 0.000 2.837 358 F HA 0.525 5.052 4.527 -0.000 0.000 0.328 358 F C 1.217 176.994 175.800 -0.037 0.000 1.173 358 F CA 0.023 57.913 58.000 -0.183 0.000 1.160 358 F CB 0.920 39.610 39.000 -0.517 0.000 1.115 358 F HN 1.156 nan 8.300 nan 0.000 0.512 359 G N 0.736 109.635 108.800 0.165 0.000 2.804 359 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.230 359 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.230 359 G C 0.762 175.932 174.900 0.450 0.000 1.386 359 G CA -0.321 44.911 45.100 0.220 0.000 0.875 359 G HN 0.736 nan 8.290 nan 0.000 0.557 360 G N -0.708 108.412 108.800 0.533 0.000 3.651 360 G HA2 0.718 4.678 3.960 -0.000 0.000 0.279 360 G HA3 0.718 4.678 3.960 -0.000 0.000 0.279 360 G C 0.389 175.711 174.900 0.704 0.000 1.024 360 G CA 1.233 46.705 45.100 0.620 0.000 0.813 360 G HN 1.871 nan 8.290 nan 0.000 0.518 361 A N 0.212 123.414 122.820 0.636 0.000 2.317 361 A HA 0.799 5.119 4.320 -0.000 0.000 0.327 361 A C -1.028 176.813 177.584 0.428 0.000 1.178 361 A CA -0.475 51.820 52.037 0.430 0.000 0.817 361 A CB 1.947 21.107 19.000 0.267 0.000 1.189 361 A HN 0.339 nan 8.150 nan 0.000 0.489 362 V N 1.709 121.822 119.914 0.330 0.000 2.733 362 V HA 0.508 4.628 4.120 -0.000 0.000 0.306 362 V C -0.009 176.295 176.094 0.350 0.000 1.084 362 V CA -0.453 62.094 62.300 0.411 0.000 0.905 362 V CB 2.168 34.269 31.823 0.463 0.000 1.010 362 V HN 0.910 nan 8.190 nan 0.000 0.424 363 S N 4.313 120.232 115.700 0.365 0.000 2.537 363 S HA 0.956 5.426 4.470 -0.000 0.000 0.301 363 S C -0.958 173.988 174.600 0.577 0.000 1.092 363 S CA -0.455 57.896 58.200 0.252 0.000 1.048 363 S CB 1.279 64.494 63.200 0.025 0.000 1.053 363 S HN 0.718 nan 8.310 nan 0.000 0.501 364 F N -0.346 119.814 119.950 0.351 0.000 2.688 364 F HA 0.562 5.089 4.527 -0.000 0.000 0.308 364 F C -1.092 174.885 175.800 0.296 0.000 1.117 364 F CA -1.073 57.152 58.000 0.375 0.000 0.976 364 F CB 0.895 40.046 39.000 0.252 0.000 1.291 364 F HN 0.382 nan 8.300 nan 0.000 0.439 365 E N 2.379 122.875 120.200 0.493 0.000 2.197 365 E HA 0.551 4.901 4.350 -0.000 0.000 0.281 365 E C -0.993 175.809 176.600 0.336 0.000 0.995 365 E CA -1.163 55.430 56.400 0.322 0.000 0.808 365 E CB 2.763 32.640 29.700 0.296 0.000 1.093 365 E HN 0.474 nan 8.360 nan 0.000 0.394 366 V N 2.039 122.100 119.914 0.245 0.000 2.644 366 V HA -0.007 4.113 4.120 -0.000 0.000 0.295 366 V C 0.225 176.383 176.094 0.107 0.000 1.053 366 V CA -0.440 61.958 62.300 0.164 0.000 0.987 366 V CB 1.416 33.302 31.823 0.105 0.000 1.006 366 V HN 0.706 nan 8.190 nan 0.000 0.472 367 D N 2.901 123.341 120.400 0.067 0.000 2.597 367 D HA 0.455 5.095 4.640 -0.000 0.000 0.228 367 D C 0.348 176.679 176.300 0.051 0.000 1.120 367 D CA 0.869 54.904 54.000 0.059 0.000 1.083 367 D CB -0.433 40.394 40.800 0.045 0.000 1.116 367 D HN 0.803 nan 8.370 nan 0.000 0.487 368 G N 1.525 110.363 108.800 0.064 0.000 2.561 368 G HA2 0.295 4.255 3.960 -0.000 0.000 0.310 368 G HA3 0.295 4.255 3.960 -0.000 0.000 0.310 368 G C -1.522 173.420 174.900 0.069 0.000 1.292 368 G CA -0.703 44.434 45.100 0.061 0.000 0.811 368 G HN 0.311 nan 8.290 nan 0.000 0.482 369 D N -0.548 119.892 120.400 0.067 0.000 2.384 369 D HA 0.288 4.928 4.640 -0.000 0.000 0.250 369 D C 1.539 177.886 176.300 0.077 0.000 1.029 369 D CA -0.811 53.231 54.000 0.070 0.000 0.990 369 D CB 1.508 42.345 40.800 0.062 0.000 1.175 369 D HN 0.346 nan 8.370 nan 0.000 0.532 370 L N 0.084 121.358 121.223 0.084 0.000 2.026 370 L HA -0.247 4.093 4.340 -0.000 0.000 0.231 370 L C 2.073 178.982 176.870 0.065 0.000 1.095 370 L CA 1.823 56.716 54.840 0.089 0.000 0.810 370 L CB -0.831 41.302 42.059 0.124 0.000 0.909 370 L HN 0.509 nan 8.230 nan 0.000 0.444 371 L N -0.309 120.951 121.223 0.061 0.000 2.012 371 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 371 L C 2.615 179.516 176.870 0.052 0.000 1.073 371 L CA 2.378 57.245 54.840 0.044 0.000 0.748 371 L CB -1.437 40.648 42.059 0.045 0.000 0.891 371 L HN 0.399 nan 8.230 nan 0.000 0.431 372 T N -0.781 113.812 114.554 0.065 0.000 2.674 372 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 372 T C 1.807 176.577 174.700 0.116 0.000 1.039 372 T CA 2.049 64.197 62.100 0.080 0.000 1.150 372 T CB -0.256 68.655 68.868 0.072 0.000 0.864 372 T HN 0.379 nan 8.240 nan 0.000 0.427 373 T N 2.208 116.835 114.554 0.122 0.000 2.653 373 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 373 T C 2.303 177.113 174.700 0.182 0.000 1.035 373 T CA 1.442 63.651 62.100 0.182 0.000 1.154 373 T CB -0.739 68.211 68.868 0.137 0.000 0.862 373 T HN 0.456 nan 8.240 nan 0.000 0.441 374 A N 1.683 124.552 122.820 0.082 0.000 1.873 374 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 374 A C 2.247 179.854 177.584 0.037 0.000 1.193 374 A CA 2.020 54.069 52.037 0.020 0.000 0.629 374 A CB -0.679 18.308 19.000 -0.022 0.000 0.826 374 A HN 0.417 nan 8.150 nan 0.000 0.447 375 K N -1.637 118.805 120.400 0.069 0.000 2.127 375 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 375 K C 1.755 178.435 176.600 0.134 0.000 1.047 375 K CA 1.856 58.190 56.287 0.078 0.000 0.927 375 K CB -0.377 32.175 32.500 0.085 0.000 0.716 375 K HN 0.534 nan 8.250 nan 0.000 0.450 376 F N 1.430 121.395 119.950 0.025 0.000 2.014 376 F HA -0.228 4.299 4.527 -0.000 0.000 0.295 376 F C 2.127 177.949 175.800 0.037 0.000 1.145 376 F CA 1.829 59.856 58.000 0.045 0.000 1.178 376 F CB -1.197 37.850 39.000 0.079 0.000 0.972 376 F HN -0.109 nan 8.300 nan 0.000 0.476 377 V N 0.088 119.739 119.914 -0.439 0.000 2.324 377 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 377 V C 2.040 177.955 176.094 -0.298 0.000 1.060 377 V CA 2.648 64.618 62.300 -0.551 0.000 1.042 377 V CB -1.143 30.475 31.823 -0.341 0.000 0.650 377 V HN 0.365 nan 8.190 nan 0.000 0.450 378 D N 0.910 121.217 120.400 -0.156 0.000 2.221 378 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 378 D C 2.233 178.484 176.300 -0.081 0.000 0.982 378 D CA 1.812 55.752 54.000 -0.099 0.000 0.857 378 D CB -0.336 40.434 40.800 -0.051 0.000 0.934 378 D HN 0.672 nan 8.370 nan 0.000 0.475 379 A N 0.275 123.057 122.820 -0.062 0.000 1.929 379 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 379 A C 1.232 178.789 177.584 -0.046 0.000 1.176 379 A CA 0.188 52.216 52.037 -0.015 0.000 0.628 379 A CB -0.536 18.509 19.000 0.075 0.000 0.816 379 A HN 0.191 nan 8.150 nan 0.000 0.444 380 L N -0.078 121.072 121.223 -0.122 0.000 2.554 380 L HA -0.048 4.292 4.340 -0.000 0.000 0.293 380 L C 1.228 178.042 176.870 -0.093 0.000 1.252 380 L CA 0.347 55.125 54.840 -0.104 0.000 0.862 380 L CB 0.295 42.242 42.059 -0.188 0.000 1.113 380 L HN 0.308 nan 8.230 nan 0.000 0.510 381 K N 2.421 122.780 120.400 -0.068 0.000 2.440 381 K HA 0.270 4.590 4.320 -0.000 0.000 0.207 381 K C 1.200 177.725 176.600 -0.125 0.000 1.112 381 K CA 0.187 56.422 56.287 -0.087 0.000 1.036 381 K CB 0.923 33.391 32.500 -0.052 0.000 0.935 381 K HN 0.533 nan 8.250 nan 0.000 0.564 382 I N 1.912 122.420 120.570 -0.103 0.000 2.899 382 I HA 0.043 4.213 4.170 -0.000 0.000 0.257 382 I C -1.626 174.357 176.117 -0.223 0.000 1.115 382 I CA -0.578 60.648 61.300 -0.124 0.000 1.451 382 I CB -0.406 37.591 38.000 -0.005 0.000 1.251 382 I HN -0.062 nan 8.210 nan 0.000 0.456 383 P HA 0.011 nan 4.420 nan 0.000 0.274 383 P C -1.396 175.726 177.300 -0.297 0.000 1.231 383 P CA 0.412 63.383 63.100 -0.215 0.000 0.790 383 P CB 0.377 31.861 31.700 -0.360 0.000 0.951 384 Y N 0.323 120.539 120.300 -0.141 0.000 2.320 384 Y HA 0.317 4.867 4.550 -0.000 0.000 0.324 384 Y C 1.085 176.885 175.900 -0.165 0.000 1.190 384 Y CA -0.384 57.642 58.100 -0.124 0.000 1.215 384 Y CB 0.714 39.122 38.460 -0.087 0.000 1.221 384 Y HN 0.132 nan 8.280 nan 0.000 0.486 385 I N 3.586 124.165 120.570 0.015 0.000 2.291 385 I HA 0.551 4.721 4.170 -0.000 0.000 0.292 385 I C 0.012 176.109 176.117 -0.034 0.000 1.064 385 I CA 0.070 61.331 61.300 -0.066 0.000 1.269 385 I CB -0.232 37.714 38.000 -0.089 0.000 1.418 385 I HN 0.695 nan 8.210 nan 0.000 0.485 386 A N 7.390 130.182 122.820 -0.047 0.000 2.522 386 A HA 0.698 5.018 4.320 -0.000 0.000 0.291 386 A C -2.867 174.703 177.584 -0.024 0.000 1.039 386 A CA -0.987 51.027 52.037 -0.038 0.000 0.643 386 A CB 0.810 19.786 19.000 -0.041 0.000 1.310 386 A HN 0.366 nan 8.150 nan 0.000 0.436 387 P HA 0.447 nan 4.420 nan 0.000 0.327 387 P C 0.586 177.916 177.300 0.049 0.000 1.342 387 P CA 1.006 64.128 63.100 0.037 0.000 0.761 387 P CB 0.164 31.884 31.700 0.033 0.000 1.675 388 S N -2.351 113.395 115.700 0.077 0.000 3.722 388 S HA -0.039 4.431 4.470 -0.000 0.000 0.687 388 S C -0.699 173.941 174.600 0.066 0.000 1.930 388 S CA 0.769 58.927 58.200 -0.071 0.000 2.028 388 S CB -1.375 61.726 63.200 -0.165 0.000 0.336 388 S HN 0.604 nan 8.310 nan 0.000 1.368 389 F N -2.660 117.180 119.950 -0.184 0.000 2.944 389 F HA 0.616 5.143 4.527 -0.000 0.000 0.324 389 F C 0.864 176.402 175.800 -0.437 0.000 1.151 389 F CA -0.066 57.809 58.000 -0.208 0.000 0.883 389 F CB 0.569 39.502 39.000 -0.112 0.000 1.341 389 F HN 1.811 nan 8.300 nan 0.000 0.456 390 G N -0.490 108.155 108.800 -0.257 0.000 2.175 390 G HA2 0.179 4.139 3.960 -0.000 0.000 0.244 390 G HA3 0.179 4.139 3.960 -0.000 0.000 0.244 390 G C 0.348 175.125 174.900 -0.204 0.000 0.982 390 G CA 0.038 44.674 45.100 -0.772 0.000 0.641 390 G HN 1.775 nan 8.290 nan 0.000 0.527 391 G N -1.334 107.396 108.800 -0.117 0.000 2.504 391 G HA2 0.434 4.394 3.960 -0.000 0.000 0.288 391 G HA3 0.434 4.394 3.960 -0.000 0.000 0.288 391 G C 1.323 176.222 174.900 -0.002 0.000 1.182 391 G CA 0.402 45.462 45.100 -0.068 0.000 0.894 391 G HN 0.639 nan 8.290 nan 0.000 0.521 392 C N -0.225 119.022 119.300 -0.088 0.000 2.403 392 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 392 C C 1.339 176.362 174.990 0.055 0.000 1.248 392 C CA 0.739 59.727 59.018 -0.049 0.000 1.762 392 C CB -0.958 26.684 27.740 -0.162 0.000 2.014 392 C HN 0.677 nan 8.230 nan 0.000 0.486 393 E N 0.875 121.116 120.200 0.068 0.000 2.331 393 E HA 0.283 4.633 4.350 -0.000 0.000 0.272 393 E C 0.094 176.795 176.600 0.169 0.000 1.036 393 E CA 0.139 56.630 56.400 0.153 0.000 0.864 393 E CB 0.562 30.399 29.700 0.228 0.000 1.035 393 E HN 0.218 nan 8.360 nan 0.000 0.408 394 S N 1.859 117.671 115.700 0.187 0.000 2.580 394 S HA 0.434 4.904 4.470 -0.000 0.000 0.274 394 S C 0.097 174.723 174.600 0.043 0.000 1.329 394 S CA -0.364 57.947 58.200 0.185 0.000 1.036 394 S CB 0.223 63.605 63.200 0.304 0.000 0.919 394 S HN 0.310 nan 8.310 nan 0.000 0.515 395 I N 1.826 122.334 120.570 -0.103 0.000 2.769 395 I HA 0.547 4.717 4.170 -0.000 0.000 0.298 395 I C -0.882 174.929 176.117 -0.509 0.000 1.128 395 I CA -0.989 60.193 61.300 -0.196 0.000 1.031 395 I CB 2.134 40.111 38.000 -0.040 0.000 1.235 395 I HN 0.343 nan 8.210 nan 0.000 0.423 396 V N 0.677 120.306 119.914 -0.476 0.000 3.078 396 V HA 0.864 4.984 4.120 -0.000 0.000 0.311 396 V C -1.420 174.504 176.094 -0.282 0.000 1.138 396 V CA -0.526 61.453 62.300 -0.534 0.000 1.007 396 V CB 2.247 33.668 31.823 -0.670 0.000 1.045 396 V HN 0.899 nan 8.190 nan 0.000 0.432 397 D N 0.893 121.153 120.400 -0.233 0.000 2.694 397 D HA 0.222 4.862 4.640 -0.000 0.000 0.260 397 D C -1.389 174.832 176.300 -0.132 0.000 1.250 397 D CA -0.526 53.385 54.000 -0.150 0.000 0.763 397 D CB 2.258 43.005 40.800 -0.089 0.000 1.311 397 D HN 0.607 nan 8.370 nan 0.000 0.420 398 Q N 0.915 120.659 119.800 -0.094 0.000 2.644 398 Q HA 0.299 4.639 4.340 -0.000 0.000 0.245 398 Q C -1.839 174.156 176.000 -0.009 0.000 1.064 398 Q CA -1.991 53.773 55.803 -0.065 0.000 0.860 398 Q CB 1.407 30.108 28.738 -0.061 0.000 1.145 398 Q HN 0.170 nan 8.270 nan 0.000 0.515 399 P HA -0.369 nan 4.420 nan 0.000 0.225 399 P C 0.947 178.379 177.300 0.220 0.000 1.154 399 P CA 2.317 65.478 63.100 0.101 0.000 0.933 399 P CB 0.187 31.879 31.700 -0.014 0.000 0.790 400 A N -1.748 121.152 122.820 0.132 0.000 1.958 400 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 400 A C 2.215 180.029 177.584 0.384 0.000 1.178 400 A CA 2.279 54.454 52.037 0.230 0.000 0.642 400 A CB -1.453 17.659 19.000 0.186 0.000 0.816 400 A HN 0.243 nan 8.150 nan 0.000 0.453 401 I N -3.224 117.474 120.570 0.212 0.000 2.962 401 I HA -0.016 4.154 4.170 -0.000 0.000 0.246 401 I C 2.330 178.499 176.117 0.087 0.000 1.091 401 I CA 0.747 62.106 61.300 0.098 0.000 1.469 401 I CB -0.352 37.500 38.000 -0.247 0.000 1.324 401 I HN 0.225 nan 8.210 nan 0.000 0.461 402 M N 1.380 120.994 119.600 0.024 0.000 2.128 402 M HA -0.266 4.214 4.480 -0.000 0.000 0.253 402 M C 1.506 177.819 176.300 0.021 0.000 1.079 402 M CA 2.150 57.454 55.300 0.007 0.000 1.082 402 M CB -0.634 31.966 32.600 -0.001 0.000 1.335 402 M HN 0.369 nan 8.290 nan 0.000 0.401 403 S N -3.805 111.936 115.700 0.067 0.000 3.067 403 S HA 0.245 4.715 4.470 -0.000 0.000 0.253 403 S C 0.184 174.607 174.600 -0.295 0.000 0.942 403 S CA -0.601 57.533 58.200 -0.109 0.000 1.197 403 S CB -0.437 62.625 63.200 -0.230 0.000 1.143 403 S HN 0.465 nan 8.310 nan 0.000 0.638 404 Y N -0.702 119.657 120.300 0.099 0.000 2.666 404 Y HA 0.376 4.926 4.550 -0.000 0.000 0.260 404 Y C 1.111 177.115 175.900 0.174 0.000 1.089 404 Y CA -1.161 57.006 58.100 0.112 0.000 1.246 404 Y CB 0.136 38.659 38.460 0.104 0.000 1.353 404 Y HN 0.483 nan 8.280 nan 0.000 0.558 405 W N 2.829 124.187 121.300 0.097 0.000 2.421 405 W HA -0.177 4.483 4.660 -0.000 0.000 0.270 405 W C 1.152 177.697 176.519 0.044 0.000 1.233 405 W CA 1.934 59.316 57.345 0.063 0.000 1.226 405 W CB 0.241 29.719 29.460 0.031 0.000 1.121 405 W HN 0.338 nan 8.180 nan 0.000 0.579 406 D N 0.343 120.789 120.400 0.075 0.000 2.348 406 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 406 D C 0.945 177.206 176.300 -0.066 0.000 0.970 406 D CA 0.740 54.726 54.000 -0.024 0.000 0.889 406 D CB -0.519 40.281 40.800 -0.000 0.000 0.912 406 D HN 0.150 nan 8.370 nan 0.000 0.524 407 L N 0.815 122.020 121.223 -0.029 0.000 2.376 407 L HA 0.262 4.602 4.340 -0.000 0.000 0.267 407 L C 0.800 177.603 176.870 -0.111 0.000 1.035 407 L CA -0.976 53.855 54.840 -0.015 0.000 0.800 407 L CB 1.575 43.706 42.059 0.120 0.000 1.290 407 L HN -0.027 nan 8.230 nan 0.000 0.462 408 S N -0.635 115.015 115.700 -0.083 0.000 2.601 408 S HA 0.072 4.542 4.470 -0.000 0.000 0.271 408 S C 0.540 175.088 174.600 -0.086 0.000 1.305 408 S CA -0.562 57.569 58.200 -0.115 0.000 1.022 408 S CB 1.650 64.800 63.200 -0.083 0.000 0.940 408 S HN 0.646 nan 8.310 nan 0.000 0.525 409 Q N 2.504 122.245 119.800 -0.099 0.000 2.173 409 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 409 Q C 1.766 177.745 176.000 -0.035 0.000 0.989 409 Q CA 2.685 58.458 55.803 -0.051 0.000 0.872 409 Q CB -0.741 27.975 28.738 -0.038 0.000 0.909 409 Q HN 0.867 nan 8.270 nan 0.000 0.420 410 S N 0.416 116.088 115.700 -0.046 0.000 2.329 410 S HA -0.110 4.360 4.470 -0.000 0.000 0.215 410 S C 1.552 176.110 174.600 -0.070 0.000 1.031 410 S CA 0.936 59.106 58.200 -0.049 0.000 0.985 410 S CB -0.656 62.516 63.200 -0.048 0.000 0.917 410 S HN 0.424 nan 8.310 nan 0.000 0.441 411 D N 1.332 121.690 120.400 -0.070 0.000 2.190 411 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 411 D C 2.083 178.316 176.300 -0.112 0.000 0.992 411 D CA 0.802 54.743 54.000 -0.098 0.000 0.854 411 D CB -0.258 40.517 40.800 -0.041 0.000 0.936 411 D HN 0.315 nan 8.370 nan 0.000 0.462 412 R N 0.357 120.838 120.500 -0.031 0.000 2.073 412 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 412 R C 2.221 178.491 176.300 -0.051 0.000 1.134 412 R CA 1.241 57.348 56.100 0.011 0.000 0.952 412 R CB -0.283 30.036 30.300 0.032 0.000 0.850 412 R HN 0.094 nan 8.270 nan 0.000 0.433 413 A N 1.141 123.924 122.820 -0.061 0.000 2.070 413 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 413 A C 1.949 179.466 177.584 -0.110 0.000 1.159 413 A CA 1.118 53.123 52.037 -0.054 0.000 0.656 413 A CB -0.351 18.626 19.000 -0.039 0.000 0.800 413 A HN 0.233 nan 8.150 nan 0.000 0.453 414 K N -1.631 118.623 120.400 -0.243 0.000 2.362 414 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 414 K C 0.331 176.676 176.600 -0.425 0.000 1.045 414 K CA 1.482 57.527 56.287 -0.402 0.000 0.936 414 K CB -0.174 31.942 32.500 -0.640 0.000 0.747 414 K HN 0.640 nan 8.250 nan 0.000 0.467 415 Y N -1.683 118.625 120.300 0.014 0.000 2.500 415 Y HA 0.279 4.829 4.550 -0.000 0.000 0.246 415 Y C 1.233 177.183 175.900 0.083 0.000 1.146 415 Y CA -0.105 58.016 58.100 0.034 0.000 1.230 415 Y CB 1.187 39.643 38.460 -0.007 0.000 1.214 415 Y HN 0.167 nan 8.280 nan 0.000 0.526 416 G N 0.382 109.269 108.800 0.145 0.000 2.175 416 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 416 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 416 G C 0.002 175.028 174.900 0.210 0.000 0.982 416 G CA -0.059 45.131 45.100 0.150 0.000 0.641 416 G HN 0.106 nan 8.290 nan 0.000 0.527 417 I N 2.646 123.258 120.570 0.070 0.000 2.573 417 I HA 0.206 4.376 4.170 -0.000 0.000 0.295 417 I C 0.935 177.048 176.117 -0.007 0.000 1.141 417 I CA 0.408 61.664 61.300 -0.073 0.000 1.364 417 I CB -0.512 37.261 38.000 -0.378 0.000 1.447 417 I HN 0.110 nan 8.210 nan 0.000 0.571 418 M N 4.734 124.361 119.600 0.044 0.000 2.314 418 M HA 0.200 4.680 4.480 -0.000 0.000 0.342 418 M C 0.960 177.297 176.300 0.062 0.000 1.171 418 M CA -0.451 54.885 55.300 0.059 0.000 1.098 418 M CB 0.934 33.585 32.600 0.085 0.000 1.559 418 M HN 0.300 nan 8.290 nan 0.000 0.459 419 D N 0.626 121.075 120.400 0.082 0.000 2.392 419 D HA -0.074 4.566 4.640 -0.000 0.000 0.228 419 D C 1.264 177.613 176.300 0.083 0.000 1.003 419 D CA 0.785 54.845 54.000 0.100 0.000 0.917 419 D CB -0.159 40.715 40.800 0.122 0.000 0.890 419 D HN 0.591 nan 8.370 nan 0.000 0.532 420 N N -0.226 118.524 118.700 0.082 0.000 2.182 420 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 420 N C 0.561 176.117 175.510 0.077 0.000 1.036 420 N CA -0.292 52.815 53.050 0.094 0.000 0.850 420 N CB 0.191 38.747 38.487 0.114 0.000 1.010 420 N HN 0.022 nan 8.380 nan 0.000 0.432 421 L N 2.204 123.465 121.223 0.064 0.000 2.640 421 L HA -0.050 4.290 4.340 -0.000 0.000 0.300 421 L C -0.819 175.986 176.870 -0.108 0.000 1.259 421 L CA 0.867 55.708 54.840 0.002 0.000 0.879 421 L CB 0.357 42.404 42.059 -0.019 0.000 1.125 421 L HN -0.166 nan 8.230 nan 0.000 0.507 422 V N 6.275 126.023 119.914 -0.276 0.000 2.668 422 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 422 V C -0.169 175.656 176.094 -0.447 0.000 1.071 422 V CA -0.797 61.265 62.300 -0.397 0.000 0.894 422 V CB 2.009 33.497 31.823 -0.559 0.000 1.008 422 V HN 0.760 nan 8.190 nan 0.000 0.425 423 R N 3.490 123.834 120.500 -0.261 0.000 2.312 423 R HA 0.573 4.912 4.340 -0.000 0.000 0.311 423 R C -1.474 174.756 176.300 -0.117 0.000 1.004 423 R CA -0.462 55.541 56.100 -0.162 0.000 0.902 423 R CB 1.723 31.949 30.300 -0.123 0.000 1.073 423 R HN 0.533 nan 8.270 nan 0.000 0.457 424 F N 1.523 121.370 119.950 -0.172 0.000 2.496 424 F HA 0.189 4.716 4.527 -0.000 0.000 0.341 424 F C -0.282 175.316 175.800 -0.337 0.000 1.134 424 F CA -0.771 57.065 58.000 -0.273 0.000 0.968 424 F CB 1.886 40.676 39.000 -0.350 0.000 1.205 424 F HN 0.328 nan 8.300 nan 0.000 0.436 425 S N 6.800 122.526 115.700 0.044 0.000 2.473 425 S HA 0.391 4.861 4.470 -0.000 0.000 0.312 425 S C -0.494 174.305 174.600 0.330 0.000 1.087 425 S CA -0.399 57.927 58.200 0.210 0.000 1.077 425 S CB -0.624 62.709 63.200 0.222 0.000 1.065 425 S HN 0.345 nan 8.310 nan 0.000 0.510 426 F N 4.034 124.326 119.950 0.570 0.000 2.571 426 F HA 0.315 4.841 4.527 -0.000 0.000 0.384 426 F C 1.609 177.614 175.800 0.342 0.000 1.058 426 F CA 0.301 58.570 58.000 0.448 0.000 1.200 426 F CB 0.012 39.153 39.000 0.236 0.000 1.077 426 F HN 0.671 nan 8.300 nan 0.000 0.558 427 G N 2.008 111.091 108.800 0.472 0.000 2.441 427 G HA2 0.179 4.138 3.960 -0.000 0.000 0.258 427 G HA3 0.179 4.138 3.960 -0.000 0.000 0.258 427 G C 0.512 175.572 174.900 0.268 0.000 1.487 427 G CA -0.395 44.888 45.100 0.305 0.000 1.058 427 G HN 0.488 nan 8.290 nan 0.000 0.552 428 V N 0.018 120.039 119.914 0.178 0.000 3.427 428 V HA 0.191 4.311 4.120 -0.000 0.000 0.305 428 V C 0.698 176.861 176.094 0.116 0.000 1.412 428 V CA 0.215 62.597 62.300 0.137 0.000 1.086 428 V CB -0.554 31.320 31.823 0.084 0.000 0.964 428 V HN 0.633 nan 8.190 nan 0.000 0.439 429 E N 0.900 121.177 120.200 0.128 0.000 2.455 429 E HA -0.018 4.332 4.350 -0.000 0.000 0.259 429 E C 0.342 177.002 176.600 0.099 0.000 1.245 429 E CA 0.302 56.763 56.400 0.102 0.000 1.013 429 E CB 0.218 29.981 29.700 0.104 0.000 0.978 429 E HN 0.245 nan 8.360 nan 0.000 0.479 430 D N 0.229 120.676 120.400 0.079 0.000 2.390 430 D HA -0.040 4.600 4.640 -0.000 0.000 0.249 430 D C 0.562 176.920 176.300 0.097 0.000 1.144 430 D CA -0.027 54.028 54.000 0.091 0.000 0.880 430 D CB 0.406 41.249 40.800 0.071 0.000 1.182 430 D HN 0.352 nan 8.370 nan 0.000 0.451 431 F N 4.265 124.204 119.950 -0.019 0.000 2.024 431 F HA -0.339 4.188 4.527 -0.000 0.000 0.296 431 F C 1.893 177.668 175.800 -0.042 0.000 1.137 431 F CA 1.900 59.867 58.000 -0.056 0.000 1.200 431 F CB 0.033 38.987 39.000 -0.077 0.000 0.954 431 F HN 0.459 nan 8.300 nan 0.000 0.497 432 D N 0.256 120.677 120.400 0.035 0.000 2.154 432 D HA -0.258 4.381 4.640 -0.000 0.000 0.190 432 D C 1.909 178.123 176.300 -0.144 0.000 1.003 432 D CA 1.965 55.919 54.000 -0.077 0.000 0.849 432 D CB -0.682 40.157 40.800 0.066 0.000 0.942 432 D HN 0.443 nan 8.370 nan 0.000 0.446 433 D N 0.517 120.879 120.400 -0.064 0.000 2.116 433 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 433 D C 2.473 178.729 176.300 -0.074 0.000 0.998 433 D CA 0.599 54.572 54.000 -0.044 0.000 0.836 433 D CB -0.297 40.501 40.800 -0.003 0.000 0.951 433 D HN 0.217 nan 8.370 nan 0.000 0.449 434 L N 0.792 121.949 121.223 -0.110 0.000 1.973 434 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 434 L C 2.605 179.356 176.870 -0.198 0.000 1.073 434 L CA 1.350 56.134 54.840 -0.093 0.000 0.746 434 L CB -0.471 41.541 42.059 -0.078 0.000 0.891 434 L HN -0.018 nan 8.230 nan 0.000 0.433 435 K N 0.427 120.539 120.400 -0.481 0.000 2.015 435 K HA -0.306 4.014 4.320 -0.000 0.000 0.216 435 K C 2.081 178.545 176.600 -0.226 0.000 1.052 435 K CA 2.001 57.989 56.287 -0.498 0.000 0.937 435 K CB -0.360 31.618 32.500 -0.871 0.000 0.719 435 K HN 0.272 nan 8.250 nan 0.000 0.446 436 A N 1.362 124.073 122.820 -0.181 0.000 1.903 436 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 436 A C 1.953 179.516 177.584 -0.035 0.000 1.191 436 A CA 2.438 54.428 52.037 -0.079 0.000 0.638 436 A CB -1.134 17.832 19.000 -0.056 0.000 0.823 436 A HN 0.709 nan 8.150 nan 0.000 0.451 437 D N -0.275 120.109 120.400 -0.027 0.000 2.088 437 D HA -0.149 4.491 4.640 -0.000 0.000 0.191 437 D C 1.812 178.155 176.300 0.070 0.000 0.992 437 D CA 1.707 55.722 54.000 0.024 0.000 0.831 437 D CB -0.312 40.512 40.800 0.040 0.000 0.973 437 D HN 0.472 nan 8.370 nan 0.000 0.447 438 I N 0.193 120.813 120.570 0.083 0.000 2.087 438 I HA -0.334 3.836 4.170 -0.000 0.000 0.240 438 I C 2.603 178.794 176.117 0.123 0.000 1.054 438 I CA 0.987 62.388 61.300 0.170 0.000 1.311 438 I CB -0.453 37.593 38.000 0.076 0.000 1.024 438 I HN 0.152 nan 8.210 nan 0.000 0.402 439 L N 0.208 121.438 121.223 0.013 0.000 1.990 439 L HA -0.282 4.058 4.340 -0.000 0.000 0.213 439 L C 2.790 179.688 176.870 0.046 0.000 1.072 439 L CA 1.678 56.518 54.840 0.000 0.000 0.755 439 L CB -0.947 41.116 42.059 0.007 0.000 0.889 439 L HN 0.446 nan 8.230 nan 0.000 0.432 440 Q N 0.665 120.496 119.800 0.051 0.000 2.197 440 Q HA -0.258 4.082 4.340 -0.000 0.000 0.207 440 Q C 2.010 178.065 176.000 0.092 0.000 0.984 440 Q CA 2.119 57.957 55.803 0.059 0.000 0.869 440 Q CB -0.060 28.703 28.738 0.042 0.000 0.906 440 Q HN 0.531 nan 8.270 nan 0.000 0.426 441 A N 1.021 123.931 122.820 0.150 0.000 1.840 441 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 441 A C 2.278 179.999 177.584 0.229 0.000 1.198 441 A CA 1.199 53.389 52.037 0.255 0.000 0.608 441 A CB -0.877 18.397 19.000 0.457 0.000 0.839 441 A HN 0.389 nan 8.150 nan 0.000 0.443 442 L N -0.023 121.258 121.223 0.097 0.000 2.263 442 L HA -0.240 4.100 4.340 -0.000 0.000 0.216 442 L C 1.784 178.659 176.870 0.010 0.000 1.111 442 L CA 1.436 56.196 54.840 -0.134 0.000 0.773 442 L CB -0.531 41.250 42.059 -0.464 0.000 0.906 442 L HN 0.307 nan 8.230 nan 0.000 0.439 443 D N -0.872 119.565 120.400 0.062 0.000 2.264 443 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 443 D C 1.383 177.721 176.300 0.063 0.000 0.966 443 D CA 0.760 54.803 54.000 0.072 0.000 0.864 443 D CB 0.091 40.930 40.800 0.065 0.000 0.933 443 D HN 0.145 nan 8.370 nan 0.000 0.499 444 S N 0.009 115.754 115.700 0.074 0.000 2.699 444 S HA 0.285 4.755 4.470 -0.000 0.000 0.251 444 S C 0.565 175.207 174.600 0.070 0.000 1.179 444 S CA -0.174 58.068 58.200 0.070 0.000 1.200 444 S CB 0.327 63.575 63.200 0.080 0.000 0.848 444 S HN 0.144 nan 8.310 nan 0.000 0.472 445 I N 0.000 120.604 120.570 0.056 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.329 61.300 0.049 0.000 1.566 445 I CB 0.000 38.022 38.000 0.036 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494