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 1a99_1_A DATA FIRST_RESID 29 DATA SEQUENCE QKTLHIYNWS DYIAPDTVAN FEKETGIKVV YDVFDSNEVL EGKLMAGSTG DATA SEQUENCE FDLVVPSASF LERQLTAGVF QPLDKSKLPE WKNLDPELLK LVAKHDPDNK DATA SEQUENCE FAMPYMWATT GIGYNVDKVK AVLGENAPVD SWDLILKPEN LEKLKScGVS DATA SEQUENCE FLDAPEEVFA TVLNYLGKDP NSTKADDYTG PATDLLLKLR PNIRYFHSSQ DATA SEQUENCE YINDLANGDI cVAIGWAGDV WQASNRAKEA KNGVNVSFSI PKEGAMAFFD DATA SEQUENCE VFAMPADAKN KDEAYQFLNY LLRPDVVAHI SDHVFYANAN KAATPLVSAE DATA SEQUENCE VRENPGIYPP ADVRAKLFTL KVQDPKIDRV RTRAWTKVKS G 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 29 Q HA 0.000 nan 4.340 nan 0.000 0.214 29 Q C 0.000 176.019 176.000 0.031 0.000 1.003 29 Q CA 0.000 55.816 55.803 0.023 0.000 1.022 29 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 30 K N 2.102 122.521 120.400 0.032 0.000 2.174 30 K HA 0.759 5.079 4.320 -0.000 0.000 0.275 30 K C -0.560 176.067 176.600 0.045 0.000 1.015 30 K CA -0.237 56.078 56.287 0.047 0.000 0.933 30 K CB 1.291 33.823 32.500 0.053 0.000 1.025 30 K HN 0.677 nan 8.250 nan 0.000 0.463 31 T N 1.608 116.193 114.554 0.052 0.000 2.901 31 T HA 0.527 4.877 4.350 -0.000 0.000 0.293 31 T C -1.016 173.694 174.700 0.017 0.000 1.084 31 T CA -0.920 61.186 62.100 0.009 0.000 1.008 31 T CB 1.333 70.188 68.868 -0.022 0.000 1.170 31 T HN 0.323 nan 8.240 nan 0.000 0.509 32 L N 1.655 122.830 121.223 -0.080 0.000 2.493 32 L HA 0.472 4.812 4.340 -0.000 0.000 0.265 32 L C -1.670 175.084 176.870 -0.194 0.000 0.954 32 L CA -0.703 54.110 54.840 -0.046 0.000 0.844 32 L CB 2.035 44.084 42.059 -0.017 0.000 1.302 32 L HN 0.850 nan 8.230 nan 0.000 0.405 33 H N 4.726 123.831 119.070 0.058 0.000 2.551 33 H HA 0.559 5.115 4.556 -0.000 0.000 0.321 33 H C -0.640 174.727 175.328 0.064 0.000 1.028 33 H CA -0.138 55.976 56.048 0.110 0.000 1.215 33 H CB 1.656 31.542 29.762 0.207 0.000 1.414 33 H HN 0.391 nan 8.280 nan 0.000 0.480 34 I N 2.790 123.386 120.570 0.043 0.000 2.474 34 I HA 0.182 4.352 4.170 -0.000 0.000 0.294 34 I C -1.111 174.824 176.117 -0.303 0.000 1.005 34 I CA -0.963 60.270 61.300 -0.113 0.000 1.113 34 I CB 1.562 39.476 38.000 -0.143 0.000 1.289 34 I HN 0.497 nan 8.210 nan 0.000 0.436 35 Y N 6.583 126.501 120.300 -0.636 0.000 2.338 35 Y HA 0.471 5.021 4.550 -0.000 0.000 0.328 35 Y C -0.691 174.932 175.900 -0.461 0.000 0.965 35 Y CA -0.915 56.712 58.100 -0.789 0.000 1.208 35 Y CB 1.165 38.823 38.460 -1.337 0.000 1.132 35 Y HN 0.587 nan 8.280 nan 0.000 0.469 36 N N 3.216 121.482 118.700 -0.723 0.000 2.455 36 N HA 0.302 5.042 4.740 -0.000 0.000 0.278 36 N C -1.286 173.493 175.510 -1.218 0.000 1.291 36 N CA -0.726 51.872 53.050 -0.754 0.000 0.780 36 N CB 1.312 39.572 38.487 -0.378 0.000 1.520 36 N HN 0.470 nan 8.380 nan 0.000 0.486 37 W N 1.479 122.044 121.300 -1.225 0.000 2.148 37 W HA 0.078 4.738 4.660 -0.000 0.000 0.347 37 W C 1.195 177.376 176.519 -0.563 0.000 1.288 37 W CA -0.164 56.465 57.345 -1.194 0.000 1.252 37 W CB 0.284 29.120 29.460 -1.040 0.000 1.156 37 W HN 0.329 nan 8.180 nan 0.000 0.580 38 S N 1.391 116.985 115.700 -0.177 0.000 2.593 38 S HA 0.110 4.580 4.470 -0.000 0.000 0.269 38 S C 0.116 174.774 174.600 0.097 0.000 1.334 38 S CA -0.355 57.843 58.200 -0.003 0.000 1.015 38 S CB 0.826 64.040 63.200 0.023 0.000 0.912 38 S HN 0.620 nan 8.310 nan 0.000 0.541 39 D N -0.085 120.412 120.400 0.161 0.000 2.708 39 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 39 D C -0.783 175.714 176.300 0.328 0.000 1.146 39 D CA 0.986 55.111 54.000 0.207 0.000 0.662 39 D CB -1.271 39.627 40.800 0.163 0.000 1.059 39 D HN 0.661 nan 8.370 nan 0.000 0.428 40 Y N -0.245 120.141 120.300 0.142 0.000 2.721 40 Y HA 0.535 5.085 4.550 -0.000 0.000 0.251 40 Y C -0.042 176.008 175.900 0.250 0.000 1.136 40 Y CA -0.595 57.590 58.100 0.142 0.000 1.142 40 Y CB 0.510 39.031 38.460 0.101 0.000 1.212 40 Y HN 0.222 nan 8.280 nan 0.000 0.565 41 I N -0.270 120.463 120.570 0.272 0.000 3.066 41 I HA 0.643 4.813 4.170 -0.000 0.000 0.307 41 I C -0.977 175.156 176.117 0.026 0.000 1.366 41 I CA -1.096 60.298 61.300 0.158 0.000 0.972 41 I CB 1.765 39.864 38.000 0.166 0.000 1.307 41 I HN -0.032 nan 8.210 nan 0.000 0.470 42 A N 5.293 128.045 122.820 -0.113 0.000 2.371 42 A HA 0.511 4.831 4.320 -0.000 0.000 0.257 42 A C -2.083 175.396 177.584 -0.175 0.000 1.089 42 A CA -1.057 50.791 52.037 -0.315 0.000 0.794 42 A CB -0.136 18.409 19.000 -0.759 0.000 1.029 42 A HN 0.581 nan 8.150 nan 0.000 0.488 43 P HA -0.154 nan 4.420 nan 0.000 0.218 43 P C 0.494 177.780 177.300 -0.024 0.000 1.146 43 P CA 1.782 64.863 63.100 -0.032 0.000 0.813 43 P CB 0.136 31.856 31.700 0.034 0.000 0.778 44 D N -3.585 116.804 120.400 -0.018 0.000 2.433 44 D HA 0.033 4.673 4.640 -0.000 0.000 0.211 44 D C 1.046 177.392 176.300 0.077 0.000 1.114 44 D CA 0.317 54.343 54.000 0.043 0.000 0.837 44 D CB -0.811 40.040 40.800 0.086 0.000 0.984 44 D HN -0.001 nan 8.370 nan 0.000 0.505 45 T N 1.069 115.661 114.554 0.063 0.000 2.653 45 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 45 T C 2.138 176.933 174.700 0.158 0.000 1.035 45 T CA 1.466 63.656 62.100 0.149 0.000 1.154 45 T CB -0.184 68.750 68.868 0.110 0.000 0.862 45 T HN 0.045 nan 8.240 nan 0.000 0.441 46 V N 1.270 121.223 119.914 0.066 0.000 2.379 46 V HA -0.070 4.050 4.120 -0.000 0.000 0.245 46 V C 2.848 179.012 176.094 0.117 0.000 1.044 46 V CA 1.438 63.795 62.300 0.096 0.000 1.036 46 V CB -1.151 30.629 31.823 -0.071 0.000 0.664 46 V HN 0.530 nan 8.190 nan 0.000 0.453 47 A N 0.651 123.508 122.820 0.062 0.000 1.883 47 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 47 A C 2.057 179.671 177.584 0.050 0.000 1.186 47 A CA 2.280 54.346 52.037 0.049 0.000 0.624 47 A CB -0.739 18.282 19.000 0.035 0.000 0.822 47 A HN 0.591 nan 8.150 nan 0.000 0.444 48 N N -0.871 117.877 118.700 0.081 0.000 2.084 48 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 48 N C 1.439 176.962 175.510 0.021 0.000 1.030 48 N CA 1.645 54.748 53.050 0.090 0.000 0.849 48 N CB -0.736 37.867 38.487 0.194 0.000 1.012 48 N HN 0.551 nan 8.380 nan 0.000 0.423 49 F N 2.087 121.905 119.950 -0.221 0.000 2.161 49 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 49 F C 2.057 177.726 175.800 -0.219 0.000 1.089 49 F CA 1.388 59.056 58.000 -0.552 0.000 1.282 49 F CB -0.074 38.450 39.000 -0.793 0.000 1.010 49 F HN 0.081 nan 8.300 nan 0.000 0.485 50 E N 0.134 120.249 120.200 -0.143 0.000 2.072 50 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 50 E C 2.155 178.642 176.600 -0.188 0.000 0.985 50 E CA 1.266 57.569 56.400 -0.162 0.000 0.801 50 E CB -0.111 29.588 29.700 -0.002 0.000 0.750 50 E HN 0.441 nan 8.360 nan 0.000 0.452 51 K N 0.904 121.232 120.400 -0.120 0.000 2.026 51 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 51 K C 2.076 178.604 176.600 -0.121 0.000 1.048 51 K CA 1.231 57.466 56.287 -0.088 0.000 0.929 51 K CB -0.009 32.467 32.500 -0.041 0.000 0.713 51 K HN 0.092 nan 8.250 nan 0.000 0.439 52 E N -0.410 119.697 120.200 -0.156 0.000 2.153 52 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 52 E C 1.744 178.213 176.600 -0.217 0.000 0.988 52 E CA 1.673 57.985 56.400 -0.147 0.000 0.811 52 E CB 0.125 29.772 29.700 -0.089 0.000 0.746 52 E HN 0.492 nan 8.360 nan 0.000 0.466 53 T N -4.775 109.549 114.554 -0.383 0.000 2.969 53 T HA 0.290 4.640 4.350 -0.000 0.000 0.250 53 T C 1.554 176.118 174.700 -0.227 0.000 1.021 53 T CA 0.461 62.346 62.100 -0.359 0.000 1.003 53 T CB 0.944 69.418 68.868 -0.655 0.000 1.040 53 T HN 0.211 nan 8.240 nan 0.000 0.492 54 G N 1.744 110.419 108.800 -0.208 0.000 2.162 54 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 54 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 54 G C 0.023 174.875 174.900 -0.080 0.000 0.976 54 G CA 0.209 45.243 45.100 -0.111 0.000 0.655 54 G HN 0.672 nan 8.290 nan 0.000 0.533 55 I N 0.917 121.421 120.570 -0.111 0.000 2.395 55 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 55 I C 0.720 176.862 176.117 0.043 0.000 1.023 55 I CA -0.675 60.626 61.300 0.002 0.000 1.350 55 I CB 1.141 39.205 38.000 0.107 0.000 1.409 55 I HN -0.156 nan 8.210 nan 0.000 0.507 56 K N 6.188 126.611 120.400 0.039 0.000 2.297 56 K HA 0.342 4.662 4.320 -0.000 0.000 0.286 56 K C -1.099 175.515 176.600 0.024 0.000 1.053 56 K CA -0.272 56.032 56.287 0.028 0.000 0.940 56 K CB 1.096 33.600 32.500 0.007 0.000 1.019 56 K HN 0.321 nan 8.250 nan 0.000 0.475 57 V N 4.736 124.674 119.914 0.039 0.000 2.398 57 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 57 V C -0.205 175.880 176.094 -0.016 0.000 1.026 57 V CA -0.989 61.312 62.300 0.003 0.000 0.868 57 V CB 1.873 33.726 31.823 0.049 0.000 0.982 57 V HN 0.399 nan 8.190 nan 0.000 0.443 58 V N 5.643 125.500 119.914 -0.094 0.000 2.328 58 V HA 0.344 4.464 4.120 -0.000 0.000 0.278 58 V C -0.882 175.275 176.094 0.104 0.000 1.021 58 V CA -0.621 61.671 62.300 -0.013 0.000 0.838 58 V CB 1.042 32.800 31.823 -0.109 0.000 0.999 58 V HN 0.774 nan 8.190 nan 0.000 0.447 59 Y N 4.140 124.443 120.300 0.005 0.000 2.334 59 Y HA 0.556 5.106 4.550 -0.000 0.000 0.336 59 Y C -0.185 175.749 175.900 0.058 0.000 0.960 59 Y CA -0.569 57.533 58.100 0.003 0.000 1.164 59 Y CB 1.063 39.515 38.460 -0.014 0.000 1.155 59 Y HN 0.619 nan 8.280 nan 0.000 0.478 60 D N 4.831 125.083 120.400 -0.247 0.000 2.457 60 D HA 0.501 5.141 4.640 -0.000 0.000 0.240 60 D C -0.949 175.167 176.300 -0.306 0.000 1.041 60 D CA -0.234 53.716 54.000 -0.083 0.000 0.861 60 D CB 2.519 43.428 40.800 0.183 0.000 1.394 60 D HN 0.424 nan 8.370 nan 0.000 0.473 61 V N -1.162 118.639 119.914 -0.189 0.000 2.960 61 V HA 0.915 5.035 4.120 -0.000 0.000 0.315 61 V C -0.781 175.133 176.094 -0.300 0.000 1.087 61 V CA -0.800 61.264 62.300 -0.392 0.000 0.982 61 V CB 1.598 33.278 31.823 -0.239 0.000 1.039 61 V HN 0.527 nan 8.190 nan 0.000 0.437 62 F N 0.315 119.909 119.950 -0.594 0.000 2.692 62 F HA 0.916 5.443 4.527 -0.000 0.000 0.320 62 F C -0.375 175.211 175.800 -0.357 0.000 1.123 62 F CA -0.706 56.990 58.000 -0.508 0.000 0.961 62 F CB 1.819 40.313 39.000 -0.843 0.000 1.383 62 F HN 0.558 nan 8.300 nan 0.000 0.483 63 D N -0.386 120.047 120.400 0.055 0.000 2.692 63 D HA 0.252 4.892 4.640 -0.000 0.000 0.290 63 D C -0.717 175.797 176.300 0.357 0.000 1.455 63 D CA -0.024 54.116 54.000 0.233 0.000 0.796 63 D CB 0.354 41.350 40.800 0.325 0.000 1.131 63 D HN 0.595 nan 8.370 nan 0.000 0.467 64 S N -0.359 115.401 115.700 0.101 0.000 2.614 64 S HA 0.290 4.760 4.470 -0.000 0.000 0.275 64 S C 0.238 174.655 174.600 -0.305 0.000 1.161 64 S CA -0.549 57.677 58.200 0.043 0.000 0.969 64 S CB 1.265 64.499 63.200 0.057 0.000 1.059 64 S HN -0.055 nan 8.310 nan 0.000 0.482 65 N N 2.826 121.342 118.700 -0.307 0.000 2.223 65 N HA -0.087 4.653 4.740 -0.000 0.000 0.185 65 N C 1.124 176.343 175.510 -0.484 0.000 1.016 65 N CA 1.501 54.147 53.050 -0.673 0.000 0.863 65 N CB -0.058 37.581 38.487 -1.415 0.000 0.983 65 N HN 0.715 nan 8.380 nan 0.000 0.429 66 E N 0.044 120.116 120.200 -0.213 0.000 2.072 66 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 66 E C 2.105 178.653 176.600 -0.087 0.000 0.985 66 E CA 0.500 56.881 56.400 -0.030 0.000 0.801 66 E CB -0.237 29.499 29.700 0.061 0.000 0.750 66 E HN 0.043 nan 8.360 nan 0.000 0.452 67 V N 1.275 121.107 119.914 -0.136 0.000 2.343 67 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 67 V C 2.227 178.202 176.094 -0.199 0.000 1.051 67 V CA 1.424 63.648 62.300 -0.127 0.000 1.036 67 V CB -0.452 31.311 31.823 -0.100 0.000 0.654 67 V HN 0.339 nan 8.190 nan 0.000 0.451 68 L N 0.159 121.123 121.223 -0.431 0.000 1.994 68 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 68 L C 2.583 179.330 176.870 -0.205 0.000 1.071 68 L CA 2.643 57.205 54.840 -0.464 0.000 0.745 68 L CB -0.565 40.922 42.059 -0.953 0.000 0.892 68 L HN 0.500 nan 8.230 nan 0.000 0.431 69 E N -0.573 119.535 120.200 -0.152 0.000 2.097 69 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 69 E C 2.000 178.574 176.600 -0.042 0.000 1.000 69 E CA 1.511 57.893 56.400 -0.030 0.000 0.804 69 E CB -0.288 29.465 29.700 0.088 0.000 0.740 69 E HN 0.596 nan 8.360 nan 0.000 0.454 70 G N 1.113 109.884 108.800 -0.049 0.000 2.459 70 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 70 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 70 G C 1.491 176.353 174.900 -0.063 0.000 1.183 70 G CA 1.046 46.120 45.100 -0.045 0.000 0.776 70 G HN 0.174 nan 8.290 nan 0.000 0.552 71 K N 0.075 120.431 120.400 -0.073 0.000 2.097 71 K HA 0.049 4.369 4.320 -0.000 0.000 0.206 71 K C 2.563 179.105 176.600 -0.097 0.000 1.049 71 K CA 0.681 56.914 56.287 -0.090 0.000 0.933 71 K CB -0.351 32.097 32.500 -0.086 0.000 0.717 71 K HN 0.314 nan 8.250 nan 0.000 0.442 72 L N 0.439 121.612 121.223 -0.084 0.000 2.056 72 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 72 L C 2.578 179.368 176.870 -0.133 0.000 1.078 72 L CA 0.784 55.558 54.840 -0.110 0.000 0.749 72 L CB -0.335 41.650 42.059 -0.123 0.000 0.901 72 L HN 0.168 nan 8.230 nan 0.000 0.433 73 M N -0.483 119.053 119.600 -0.107 0.000 2.175 73 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 73 M C 2.522 178.769 176.300 -0.089 0.000 1.063 73 M CA 1.684 56.926 55.300 -0.097 0.000 1.119 73 M CB -1.306 31.252 32.600 -0.069 0.000 1.377 73 M HN 0.254 nan 8.290 nan 0.000 0.415 74 A N 0.031 122.799 122.820 -0.086 0.000 2.070 74 A HA 0.302 4.622 4.320 -0.000 0.000 0.220 74 A C 1.351 178.878 177.584 -0.095 0.000 1.159 74 A CA 1.211 53.198 52.037 -0.084 0.000 0.656 74 A CB -1.023 17.926 19.000 -0.085 0.000 0.800 74 A HN 0.624 nan 8.150 nan 0.000 0.453 75 G N -2.182 106.552 108.800 -0.109 0.000 2.814 75 G HA2 0.109 4.069 3.960 -0.000 0.000 0.677 75 G HA3 0.109 4.069 3.960 -0.000 0.000 0.677 75 G C 0.255 175.074 174.900 -0.134 0.000 1.429 75 G CA -0.098 44.934 45.100 -0.114 0.000 0.868 75 G HN 1.505 nan 8.290 nan 0.000 0.553 76 S N -0.916 114.705 115.700 -0.133 0.000 3.447 76 S HA -0.254 4.216 4.470 -0.000 0.000 0.371 76 S C 1.940 176.389 174.600 -0.250 0.000 0.951 76 S CA 2.142 60.244 58.200 -0.162 0.000 1.269 76 S CB -1.604 61.511 63.200 -0.140 0.000 0.919 76 S HN 2.404 nan 8.310 nan 0.000 0.516 77 T N -1.512 112.864 114.554 -0.297 0.000 2.867 77 T HA 0.228 4.578 4.350 -0.000 0.000 0.268 77 T C 1.862 176.044 174.700 -0.864 0.000 1.057 77 T CA 1.192 62.965 62.100 -0.545 0.000 1.136 77 T CB -0.510 68.104 68.868 -0.424 0.000 0.874 77 T HN 1.962 nan 8.240 nan 0.000 0.466 78 G N 0.906 109.361 108.800 -0.574 0.000 2.132 78 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.234 78 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.234 78 G C -0.226 174.355 174.900 -0.532 0.000 0.989 78 G CA -0.138 44.627 45.100 -0.557 0.000 0.676 78 G HN 0.511 nan 8.290 nan 0.000 0.522 79 F N 0.394 120.257 119.950 -0.145 0.000 2.492 79 F HA 0.559 5.086 4.527 -0.000 0.000 0.327 79 F C 0.990 176.802 175.800 0.020 0.000 1.079 79 F CA -1.686 56.284 58.000 -0.050 0.000 0.967 79 F CB 1.380 40.341 39.000 -0.065 0.000 1.169 79 F HN -0.058 nan 8.300 nan 0.000 0.472 80 D N 1.340 121.911 120.400 0.285 0.000 2.338 80 D HA 0.182 4.822 4.640 -0.000 0.000 0.208 80 D C 0.047 176.442 176.300 0.158 0.000 0.997 80 D CA 0.971 55.081 54.000 0.183 0.000 0.880 80 D CB 1.002 41.897 40.800 0.158 0.000 0.980 80 D HN 0.201 nan 8.370 nan 0.000 0.509 81 L N 0.906 122.220 121.223 0.153 0.000 2.455 81 L HA 0.412 4.752 4.340 -0.000 0.000 0.264 81 L C -0.789 176.089 176.870 0.014 0.000 0.968 81 L CA -0.989 53.922 54.840 0.118 0.000 0.827 81 L CB 2.917 45.089 42.059 0.188 0.000 1.317 81 L HN -0.246 nan 8.230 nan 0.000 0.407 82 V N 0.076 119.959 119.914 -0.051 0.000 3.078 82 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 82 V C -0.763 175.138 176.094 -0.321 0.000 1.138 82 V CA -0.713 61.508 62.300 -0.131 0.000 1.007 82 V CB 2.268 34.131 31.823 0.065 0.000 1.045 82 V HN 0.366 nan 8.190 nan 0.000 0.432 83 V N 3.286 123.023 119.914 -0.295 0.000 2.260 83 V HA 0.424 4.544 4.120 -0.000 0.000 0.263 83 V C -2.249 173.914 176.094 0.116 0.000 1.036 83 V CA -1.110 61.032 62.300 -0.264 0.000 0.874 83 V CB 0.617 32.187 31.823 -0.421 0.000 1.116 83 V HN 0.879 nan 8.190 nan 0.000 0.454 84 P HA 0.353 nan 4.420 nan 0.000 0.278 84 P C 0.008 177.480 177.300 0.286 0.000 1.258 84 P CA -0.170 63.025 63.100 0.157 0.000 0.811 84 P CB 1.449 33.233 31.700 0.141 0.000 1.063 85 S N 0.252 116.136 115.700 0.307 0.000 2.593 85 S HA 0.268 4.738 4.470 -0.000 0.000 0.269 85 S C 1.734 176.518 174.600 0.306 0.000 1.334 85 S CA -0.004 58.391 58.200 0.324 0.000 1.015 85 S CB 0.537 63.915 63.200 0.297 0.000 0.912 85 S HN 0.562 nan 8.310 nan 0.000 0.541 86 A N 2.160 125.129 122.820 0.248 0.000 1.940 86 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 86 A C 2.296 179.787 177.584 -0.155 0.000 1.176 86 A CA 1.965 54.061 52.037 0.099 0.000 0.631 86 A CB -1.138 17.941 19.000 0.132 0.000 0.814 86 A HN 0.879 nan 8.150 nan 0.000 0.446 87 S N -0.903 114.652 115.700 -0.242 0.000 2.382 87 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 87 S C 1.599 176.194 174.600 -0.008 0.000 1.027 87 S CA 1.405 59.453 58.200 -0.253 0.000 0.991 87 S CB -0.750 62.406 63.200 -0.072 0.000 0.823 87 S HN 0.379 nan 8.310 nan 0.000 0.469 88 F N 1.442 121.419 119.950 0.044 0.000 2.456 88 F HA 0.274 4.801 4.527 -0.000 0.000 0.298 88 F C 2.222 178.091 175.800 0.116 0.000 1.104 88 F CA -0.042 58.006 58.000 0.080 0.000 1.435 88 F CB -0.392 38.658 39.000 0.084 0.000 1.078 88 F HN 0.188 nan 8.300 nan 0.000 0.546 89 L N 0.518 121.929 121.223 0.314 0.000 2.017 89 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 89 L C 2.300 179.319 176.870 0.248 0.000 1.073 89 L CA 2.028 57.051 54.840 0.304 0.000 0.745 89 L CB -0.720 41.468 42.059 0.215 0.000 0.894 89 L HN 0.244 nan 8.230 nan 0.000 0.432 90 E N -0.122 120.199 120.200 0.203 0.000 2.097 90 E HA -0.323 4.027 4.350 -0.000 0.000 0.196 90 E C 2.337 178.995 176.600 0.097 0.000 1.000 90 E CA 1.683 58.187 56.400 0.173 0.000 0.804 90 E CB -0.092 29.755 29.700 0.245 0.000 0.740 90 E HN 0.379 nan 8.360 nan 0.000 0.454 91 R N 0.090 120.634 120.500 0.075 0.000 2.066 91 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 91 R C 2.360 178.667 176.300 0.012 0.000 1.131 91 R CA 1.904 58.017 56.100 0.022 0.000 0.955 91 R CB -0.061 30.229 30.300 -0.017 0.000 0.851 91 R HN 0.235 nan 8.270 nan 0.000 0.432 92 Q N 0.273 120.105 119.800 0.053 0.000 2.224 92 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 92 Q C 1.932 177.850 176.000 -0.137 0.000 0.970 92 Q CA 1.372 57.151 55.803 -0.041 0.000 0.865 92 Q CB -0.033 28.713 28.738 0.012 0.000 0.922 92 Q HN 0.373 nan 8.270 nan 0.000 0.445 93 L N -2.867 118.335 121.223 -0.035 0.000 2.341 93 L HA 0.112 4.452 4.340 -0.000 0.000 0.214 93 L C 1.867 178.644 176.870 -0.155 0.000 1.115 93 L CA 1.178 55.925 54.840 -0.155 0.000 0.820 93 L CB -1.061 40.853 42.059 -0.241 0.000 0.944 93 L HN -0.154 nan 8.230 nan 0.000 0.452 94 T N 0.703 115.207 114.554 -0.084 0.000 2.788 94 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 94 T C 1.843 176.498 174.700 -0.075 0.000 1.044 94 T CA 1.507 63.571 62.100 -0.061 0.000 1.139 94 T CB -0.322 68.525 68.868 -0.034 0.000 0.867 94 T HN 0.543 nan 8.240 nan 0.000 0.454 95 A N 0.468 123.228 122.820 -0.099 0.000 2.235 95 A HA 0.492 4.812 4.320 -0.000 0.000 0.208 95 A C 1.788 179.295 177.584 -0.128 0.000 1.172 95 A CA 0.655 52.629 52.037 -0.106 0.000 0.786 95 A CB -0.932 17.998 19.000 -0.118 0.000 0.804 95 A HN 0.686 nan 8.150 nan 0.000 0.479 96 G N -1.158 107.556 108.800 -0.143 0.000 2.249 96 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.273 96 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.273 96 G C 0.760 175.557 174.900 -0.173 0.000 1.036 96 G CA 0.438 45.463 45.100 -0.126 0.000 0.824 96 G HN 0.623 nan 8.290 nan 0.000 0.504 97 V N -1.240 118.467 119.914 -0.345 0.000 2.548 97 V HA 0.187 4.307 4.120 -0.000 0.000 0.249 97 V C 1.254 177.052 176.094 -0.495 0.000 1.055 97 V CA 1.465 63.453 62.300 -0.521 0.000 1.065 97 V CB -0.428 30.866 31.823 -0.882 0.000 0.681 97 V HN 0.359 nan 8.190 nan 0.000 0.462 98 F N 0.328 120.279 119.950 0.002 0.000 2.470 98 F HA 0.577 5.104 4.527 -0.000 0.000 0.329 98 F C 0.412 176.382 175.800 0.284 0.000 1.072 98 F CA -1.669 56.402 58.000 0.119 0.000 0.989 98 F CB 1.006 40.089 39.000 0.138 0.000 1.193 98 F HN 0.056 nan 8.300 nan 0.000 0.481 99 Q N 2.480 122.601 119.800 0.534 0.000 2.214 99 Q HA 0.565 4.905 4.340 -0.000 0.000 0.251 99 Q C -2.864 173.374 176.000 0.397 0.000 0.936 99 Q CA -2.202 53.865 55.803 0.440 0.000 0.894 99 Q CB 1.450 30.339 28.738 0.252 0.000 1.252 99 Q HN 0.255 nan 8.270 nan 0.000 0.448 100 P HA 0.069 nan 4.420 nan 0.000 0.275 100 P C -0.645 176.565 177.300 -0.151 0.000 1.228 100 P CA -0.175 62.601 63.100 -0.540 0.000 0.786 100 P CB 0.788 32.047 31.700 -0.735 0.000 0.927 101 L N 2.377 123.507 121.223 -0.156 0.000 2.360 101 L HA 0.143 4.483 4.340 -0.000 0.000 0.276 101 L C 1.026 177.880 176.870 -0.026 0.000 1.121 101 L CA -0.179 54.668 54.840 0.012 0.000 0.845 101 L CB 0.064 42.121 42.059 -0.002 0.000 1.143 101 L HN 0.356 nan 8.230 nan 0.000 0.452 102 D N 3.981 124.460 120.400 0.131 0.000 2.435 102 D HA 0.020 4.660 4.640 -0.000 0.000 0.230 102 D C 0.934 177.170 176.300 -0.108 0.000 1.215 102 D CA 0.066 54.036 54.000 -0.050 0.000 0.947 102 D CB 0.719 41.443 40.800 -0.127 0.000 1.048 102 D HN 0.382 nan 8.370 nan 0.000 0.512 103 K N 1.038 121.300 120.400 -0.230 0.000 2.360 103 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 103 K C 1.821 178.311 176.600 -0.184 0.000 1.046 103 K CA 0.818 56.907 56.287 -0.331 0.000 0.945 103 K CB 0.109 32.243 32.500 -0.610 0.000 0.750 103 K HN 0.386 nan 8.250 nan 0.000 0.464 104 S N 0.940 116.550 115.700 -0.151 0.000 2.474 104 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 104 S C 1.370 175.915 174.600 -0.093 0.000 0.997 104 S CA 0.754 58.890 58.200 -0.106 0.000 0.949 104 S CB -0.005 63.133 63.200 -0.102 0.000 0.766 104 S HN 0.221 nan 8.310 nan 0.000 0.517 105 K N 0.639 120.960 120.400 -0.131 0.000 2.410 105 K HA 0.347 4.667 4.320 -0.000 0.000 0.200 105 K C -0.539 176.079 176.600 0.030 0.000 1.023 105 K CA 0.055 56.258 56.287 -0.139 0.000 1.149 105 K CB 0.135 32.359 32.500 -0.459 0.000 0.859 105 K HN 0.392 nan 8.250 nan 0.000 0.514 106 L N 0.931 122.206 121.223 0.087 0.000 2.488 106 L HA 0.248 4.588 4.340 -0.000 0.000 0.250 106 L C -2.179 174.807 176.870 0.193 0.000 1.280 106 L CA -1.649 53.317 54.840 0.210 0.000 0.929 106 L CB 1.334 43.618 42.059 0.374 0.000 1.200 106 L HN -0.178 nan 8.230 nan 0.000 0.495 107 P HA -0.205 nan 4.420 nan 0.000 0.216 107 P C 0.650 178.027 177.300 0.127 0.000 1.154 107 P CA 1.433 64.593 63.100 0.100 0.000 0.865 107 P CB 0.264 32.003 31.700 0.066 0.000 0.789 108 E N -1.718 118.560 120.200 0.130 0.000 2.403 108 E HA -0.075 4.275 4.350 -0.000 0.000 0.187 108 E C 1.325 178.003 176.600 0.130 0.000 1.073 108 E CA -0.321 56.139 56.400 0.100 0.000 0.888 108 E CB -0.633 29.093 29.700 0.044 0.000 1.035 108 E HN 0.424 nan 8.360 nan 0.000 0.471 109 W N 2.292 123.602 121.300 0.017 0.000 2.331 109 W HA -0.246 4.414 4.660 -0.000 0.000 0.291 109 W C 0.865 177.392 176.519 0.014 0.000 1.214 109 W CA 1.455 58.813 57.345 0.022 0.000 1.228 109 W CB 0.150 29.626 29.460 0.027 0.000 1.135 109 W HN 0.013 nan 8.180 nan 0.000 0.537 110 K N 0.462 120.961 120.400 0.166 0.000 2.286 110 K HA -0.204 4.116 4.320 -0.000 0.000 0.203 110 K C 1.356 177.949 176.600 -0.012 0.000 1.045 110 K CA 1.546 57.880 56.287 0.080 0.000 0.935 110 K CB -0.595 31.952 32.500 0.078 0.000 0.737 110 K HN 0.076 nan 8.250 nan 0.000 0.460 111 N N 0.334 119.004 118.700 -0.050 0.000 2.309 111 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 111 N C 0.054 175.498 175.510 -0.110 0.000 1.018 111 N CA 0.517 53.523 53.050 -0.072 0.000 0.876 111 N CB -0.138 38.303 38.487 -0.076 0.000 0.972 111 N HN 0.171 nan 8.380 nan 0.000 0.434 112 L N 1.513 122.617 121.223 -0.198 0.000 2.455 112 L HA 0.024 4.364 4.340 -0.000 0.000 0.272 112 L C 0.736 177.526 176.870 -0.133 0.000 1.174 112 L CA -0.249 54.456 54.840 -0.225 0.000 0.869 112 L CB 0.248 42.040 42.059 -0.445 0.000 1.130 112 L HN 0.011 nan 8.230 nan 0.000 0.474 113 D N 5.737 126.084 120.400 -0.088 0.000 2.450 113 D HA -0.001 4.639 4.640 -0.000 0.000 0.247 113 D C -1.355 174.903 176.300 -0.070 0.000 1.162 113 D CA -1.314 52.655 54.000 -0.052 0.000 0.879 113 D CB 1.443 42.231 40.800 -0.020 0.000 1.163 113 D HN 0.295 nan 8.370 nan 0.000 0.472 114 P HA -0.117 nan 4.420 nan 0.000 0.220 114 P C 0.731 177.999 177.300 -0.053 0.000 1.148 114 P CA 1.036 64.116 63.100 -0.033 0.000 0.803 114 P CB 0.451 32.147 31.700 -0.008 0.000 0.782 115 E N -0.051 120.110 120.200 -0.065 0.000 2.106 115 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 115 E C 2.207 178.707 176.600 -0.167 0.000 0.984 115 E CA 0.713 57.059 56.400 -0.091 0.000 0.806 115 E CB -0.639 29.017 29.700 -0.074 0.000 0.750 115 E HN 0.217 nan 8.360 nan 0.000 0.458 116 L N 0.452 121.559 121.223 -0.193 0.000 2.217 116 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 116 L C 2.168 178.874 176.870 -0.272 0.000 1.107 116 L CA 0.638 55.294 54.840 -0.307 0.000 0.783 116 L CB -0.150 41.760 42.059 -0.248 0.000 0.919 116 L HN 0.207 nan 8.230 nan 0.000 0.442 117 L N -0.597 120.534 121.223 -0.154 0.000 2.156 117 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 117 L C 2.501 179.327 176.870 -0.073 0.000 1.095 117 L CA 1.073 55.865 54.840 -0.081 0.000 0.770 117 L CB -0.251 41.803 42.059 -0.008 0.000 0.914 117 L HN 0.199 nan 8.230 nan 0.000 0.439 118 K N 0.154 120.496 120.400 -0.097 0.000 2.025 118 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 118 K C 2.054 178.576 176.600 -0.130 0.000 1.049 118 K CA 1.150 57.388 56.287 -0.081 0.000 0.933 118 K CB -0.156 32.300 32.500 -0.072 0.000 0.714 118 K HN 0.196 nan 8.250 nan 0.000 0.438 119 L N 0.693 121.771 121.223 -0.241 0.000 2.042 119 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 119 L C 2.277 178.969 176.870 -0.297 0.000 1.076 119 L CA 1.012 55.647 54.840 -0.342 0.000 0.749 119 L CB -0.629 41.026 42.059 -0.674 0.000 0.893 119 L HN 0.017 nan 8.230 nan 0.000 0.432 120 V N 0.113 119.854 119.914 -0.288 0.000 2.871 120 V HA -0.112 4.008 4.120 -0.000 0.000 0.256 120 V C 2.650 178.787 176.094 0.072 0.000 1.082 120 V CA 1.309 63.577 62.300 -0.053 0.000 1.105 120 V CB -0.482 31.317 31.823 -0.040 0.000 0.713 120 V HN 0.437 nan 8.190 nan 0.000 0.473 121 A N -0.199 122.628 122.820 0.011 0.000 2.121 121 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 121 A C 2.232 179.821 177.584 0.009 0.000 1.154 121 A CA 1.313 53.376 52.037 0.044 0.000 0.679 121 A CB -0.350 18.668 19.000 0.029 0.000 0.795 121 A HN 0.536 nan 8.150 nan 0.000 0.458 122 K N -1.203 119.153 120.400 -0.074 0.000 2.148 122 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 122 K C 1.505 177.954 176.600 -0.252 0.000 1.050 122 K CA 1.714 57.887 56.287 -0.190 0.000 0.942 122 K CB -0.207 32.106 32.500 -0.312 0.000 0.724 122 K HN 0.754 nan 8.250 nan 0.000 0.446 123 H N -1.224 117.894 119.070 0.080 0.000 2.553 123 H HA 0.075 4.630 4.556 -0.000 0.000 0.276 123 H C -0.095 175.303 175.328 0.117 0.000 0.979 123 H CA 0.411 56.522 56.048 0.104 0.000 1.268 123 H CB 0.512 30.357 29.762 0.138 0.000 1.450 123 H HN -0.020 nan 8.280 nan 0.000 0.527 124 D N 1.088 121.622 120.400 0.224 0.000 2.400 124 D HA 0.148 4.788 4.640 -0.000 0.000 0.272 124 D C -2.876 173.536 176.300 0.187 0.000 1.220 124 D CA -2.621 51.520 54.000 0.235 0.000 0.897 124 D CB 0.984 41.949 40.800 0.274 0.000 1.134 124 D HN -0.034 nan 8.370 nan 0.000 0.507 125 P HA 0.210 nan 4.420 nan 0.000 0.271 125 P C -0.229 177.142 177.300 0.118 0.000 1.220 125 P CA 0.206 63.372 63.100 0.110 0.000 0.768 125 P CB 0.747 32.497 31.700 0.083 0.000 0.848 126 D N 1.070 121.523 120.400 0.089 0.000 3.090 126 D HA -0.165 4.475 4.640 -0.000 0.000 0.215 126 D C -0.118 176.235 176.300 0.089 0.000 1.140 126 D CA 0.655 54.698 54.000 0.072 0.000 0.937 126 D CB -2.005 38.824 40.800 0.048 0.000 1.108 126 D HN 0.538 nan 8.370 nan 0.000 0.420 127 N N -0.555 118.231 118.700 0.143 0.000 2.708 127 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 127 N C 0.911 176.495 175.510 0.124 0.000 1.017 127 N CA 1.268 54.440 53.050 0.204 0.000 0.742 127 N CB -0.643 38.033 38.487 0.315 0.000 0.943 127 N HN 0.577 nan 8.380 nan 0.000 0.539 128 K N -0.927 119.516 120.400 0.072 0.000 2.296 128 K HA 0.012 4.332 4.320 -0.000 0.000 0.200 128 K C 1.062 177.450 176.600 -0.353 0.000 1.048 128 K CA 1.038 57.217 56.287 -0.181 0.000 0.966 128 K CB 0.083 32.409 32.500 -0.289 0.000 0.754 128 K HN 0.225 nan 8.250 nan 0.000 0.466 129 F N -0.437 119.575 119.950 0.103 0.000 2.740 129 F HA 0.293 4.820 4.527 -0.000 0.000 0.304 129 F C 0.590 176.429 175.800 0.065 0.000 1.098 129 F CA -0.608 57.447 58.000 0.091 0.000 1.258 129 F CB 0.770 39.837 39.000 0.112 0.000 1.061 129 F HN -0.211 nan 8.300 nan 0.000 0.598 130 A N 0.725 123.723 122.820 0.295 0.000 2.413 130 A HA 0.720 5.040 4.320 -0.000 0.000 0.307 130 A C -1.028 176.769 177.584 0.354 0.000 1.087 130 A CA -0.550 51.633 52.037 0.243 0.000 0.750 130 A CB 1.336 20.434 19.000 0.164 0.000 1.296 130 A HN 0.126 nan 8.150 nan 0.000 0.423 131 M N 2.839 122.631 119.600 0.320 0.000 2.066 131 M HA 0.397 4.876 4.480 -0.000 0.000 0.340 131 M C -2.623 173.786 176.300 0.182 0.000 1.053 131 M CA -2.147 53.291 55.300 0.230 0.000 0.983 131 M CB 1.402 34.137 32.600 0.225 0.000 1.520 131 M HN 0.293 nan 8.290 nan 0.000 0.428 132 P HA -0.038 nan 4.420 nan 0.000 0.264 132 P C -1.362 176.067 177.300 0.214 0.000 1.183 132 P CA 0.392 63.578 63.100 0.143 0.000 0.763 132 P CB 0.385 32.102 31.700 0.028 0.000 0.807 133 Y N 3.655 124.041 120.300 0.143 0.000 2.972 133 Y HA 0.357 4.907 4.550 -0.000 0.000 0.211 133 Y C 0.230 176.144 175.900 0.024 0.000 0.969 133 Y CA 0.708 58.874 58.100 0.109 0.000 1.574 133 Y CB 0.491 39.110 38.460 0.265 0.000 1.364 133 Y HN 0.127 nan 8.280 nan 0.000 0.467 134 M N 0.578 120.133 119.600 -0.074 0.000 2.727 134 M HA 0.293 4.773 4.480 -0.000 0.000 0.300 134 M C -1.362 175.006 176.300 0.113 0.000 1.246 134 M CA -0.650 54.519 55.300 -0.220 0.000 0.835 134 M CB 2.249 34.462 32.600 -0.645 0.000 1.755 134 M HN 0.633 nan 8.290 nan 0.000 0.473 135 W N 0.075 121.264 121.300 -0.184 0.000 3.213 135 W HA 0.840 5.500 4.660 -0.000 0.000 0.318 135 W C -2.140 174.100 176.519 -0.465 0.000 1.248 135 W CA -0.900 56.236 57.345 -0.348 0.000 1.187 135 W CB 0.949 30.336 29.460 -0.121 0.000 1.403 135 W HN 0.932 nan 8.180 nan 0.000 0.556 136 A N 1.537 123.805 122.820 -0.920 0.000 2.588 136 A HA 0.854 5.174 4.320 -0.000 0.000 0.309 136 A C -0.747 176.402 177.584 -0.725 0.000 1.173 136 A CA -0.104 51.397 52.037 -0.892 0.000 0.631 136 A CB 0.975 19.705 19.000 -0.449 0.000 1.364 136 A HN 1.110 nan 8.150 nan 0.000 0.526 137 T N -2.176 112.255 114.554 -0.206 0.000 2.916 137 T HA 0.728 5.078 4.350 -0.000 0.000 0.292 137 T C -0.642 174.387 174.700 0.549 0.000 1.064 137 T CA -0.393 61.812 62.100 0.174 0.000 1.011 137 T CB 1.600 70.590 68.868 0.204 0.000 1.152 137 T HN 0.727 nan 8.240 nan 0.000 0.510 138 T N 1.331 116.202 114.554 0.529 0.000 2.756 138 T HA 0.712 5.062 4.350 -0.000 0.000 0.290 138 T C 0.410 175.352 174.700 0.403 0.000 0.985 138 T CA -0.308 62.093 62.100 0.502 0.000 0.955 138 T CB 0.843 69.937 68.868 0.376 0.000 0.930 138 T HN 1.046 nan 8.240 nan 0.000 0.451 139 G N 2.111 111.115 108.800 0.339 0.000 2.976 139 G HA2 0.698 4.658 3.960 -0.000 0.000 0.276 139 G HA3 0.698 4.658 3.960 -0.000 0.000 0.276 139 G C -1.270 173.429 174.900 -0.335 0.000 1.207 139 G CA -0.808 44.188 45.100 -0.174 0.000 0.803 139 G HN 0.663 nan 8.290 nan 0.000 0.572 140 I N 1.413 121.528 120.570 -0.758 0.000 2.339 140 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 140 I C 0.487 176.440 176.117 -0.274 0.000 0.994 140 I CA -0.631 60.392 61.300 -0.462 0.000 1.191 140 I CB 1.639 39.338 38.000 -0.501 0.000 1.343 140 I HN 0.485 nan 8.210 nan 0.000 0.458 141 G N 6.101 114.869 108.800 -0.053 0.000 2.372 141 G HA2 0.641 4.601 3.960 -0.000 0.000 0.323 141 G HA3 0.641 4.601 3.960 -0.000 0.000 0.323 141 G C -1.358 173.553 174.900 0.018 0.000 1.152 141 G CA -0.282 44.804 45.100 -0.023 0.000 0.906 141 G HN 0.626 nan 8.290 nan 0.000 0.460 142 Y N 0.209 120.422 120.300 -0.145 0.000 2.581 142 Y HA 0.555 5.105 4.550 -0.000 0.000 0.337 142 Y C -0.757 175.088 175.900 -0.092 0.000 1.108 142 Y CA -1.974 56.055 58.100 -0.118 0.000 1.033 142 Y CB 1.413 39.790 38.460 -0.138 0.000 1.318 142 Y HN 0.399 nan 8.280 nan 0.000 0.459 143 N N 2.197 120.922 118.700 0.042 0.000 2.399 143 N HA 0.080 4.820 4.740 -0.000 0.000 0.259 143 N C 0.709 176.285 175.510 0.110 0.000 1.160 143 N CA 0.240 53.288 53.050 -0.004 0.000 0.946 143 N CB 1.450 39.943 38.487 0.011 0.000 1.156 143 N HN 0.759 nan 8.380 nan 0.000 0.489 144 V N 3.417 123.358 119.914 0.045 0.000 2.282 144 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 144 V C 1.719 177.876 176.094 0.105 0.000 1.057 144 V CA 1.865 64.262 62.300 0.162 0.000 1.032 144 V CB -0.283 31.579 31.823 0.065 0.000 0.645 144 V HN 0.647 nan 8.190 nan 0.000 0.447 145 D N -0.376 120.053 120.400 0.048 0.000 2.123 145 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 145 D C 2.260 178.575 176.300 0.025 0.000 0.976 145 D CA 1.091 55.109 54.000 0.029 0.000 0.831 145 D CB -0.112 40.696 40.800 0.013 0.000 0.974 145 D HN 0.438 nan 8.370 nan 0.000 0.469 146 K N 0.650 121.066 120.400 0.027 0.000 2.057 146 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 146 K C 2.236 178.844 176.600 0.014 0.000 1.049 146 K CA 0.507 56.804 56.287 0.017 0.000 0.931 146 K CB 0.001 32.509 32.500 0.014 0.000 0.714 146 K HN -0.041 nan 8.250 nan 0.000 0.440 147 V N 1.348 121.280 119.914 0.030 0.000 2.427 147 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 147 V C 2.065 178.146 176.094 -0.023 0.000 1.051 147 V CA 1.646 63.942 62.300 -0.006 0.000 1.048 147 V CB -0.290 31.517 31.823 -0.028 0.000 0.666 147 V HN 0.206 nan 8.190 nan 0.000 0.456 148 K N 0.349 120.747 120.400 -0.003 0.000 2.097 148 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 148 K C 2.153 178.747 176.600 -0.010 0.000 1.050 148 K CA 1.319 57.601 56.287 -0.010 0.000 0.938 148 K CB -0.547 31.956 32.500 0.005 0.000 0.718 148 K HN 0.446 nan 8.250 nan 0.000 0.442 149 A N -0.201 122.616 122.820 -0.004 0.000 1.969 149 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 149 A C 2.141 179.719 177.584 -0.010 0.000 1.169 149 A CA 1.415 53.448 52.037 -0.005 0.000 0.635 149 A CB -0.256 18.743 19.000 -0.002 0.000 0.810 149 A HN 0.098 nan 8.150 nan 0.000 0.445 150 V N -0.808 119.097 119.914 -0.014 0.000 2.575 150 V HA 0.050 4.170 4.120 -0.000 0.000 0.242 150 V C 1.967 178.047 176.094 -0.023 0.000 1.045 150 V CA 1.103 63.392 62.300 -0.018 0.000 1.065 150 V CB -0.202 31.609 31.823 -0.020 0.000 0.717 150 V HN 0.509 nan 8.190 nan 0.000 0.467 151 L N 0.069 121.274 121.223 -0.031 0.000 2.607 151 L HA 0.479 4.819 4.340 -0.000 0.000 0.228 151 L C 0.991 177.841 176.870 -0.034 0.000 1.123 151 L CA 0.582 55.400 54.840 -0.037 0.000 0.890 151 L CB -0.295 41.730 42.059 -0.057 0.000 1.103 151 L HN 0.534 nan 8.230 nan 0.000 0.468 152 G N 0.308 109.092 108.800 -0.026 0.000 2.795 152 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.664 152 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.664 152 G C 0.439 175.324 174.900 -0.024 0.000 1.381 152 G CA -0.512 44.575 45.100 -0.022 0.000 0.853 152 G HN 0.108 nan 8.290 nan 0.000 0.545 153 E N 0.600 120.789 120.200 -0.018 0.000 2.171 153 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 153 E C 1.933 178.519 176.600 -0.023 0.000 0.997 153 E CA 1.795 58.186 56.400 -0.016 0.000 0.810 153 E CB -0.201 29.492 29.700 -0.011 0.000 0.738 153 E HN 0.679 nan 8.360 nan 0.000 0.467 154 N N 0.018 118.700 118.700 -0.028 0.000 2.321 154 N HA 0.173 4.913 4.740 -0.000 0.000 0.242 154 N C -0.188 175.290 175.510 -0.053 0.000 1.141 154 N CA 0.054 53.083 53.050 -0.035 0.000 0.864 154 N CB -0.086 38.386 38.487 -0.026 0.000 1.100 154 N HN -0.096 nan 8.380 nan 0.000 0.510 155 A N 2.083 124.862 122.820 -0.068 0.000 2.587 155 A HA 0.149 4.469 4.320 -0.000 0.000 0.235 155 A C -1.513 175.995 177.584 -0.126 0.000 1.044 155 A CA -0.632 51.346 52.037 -0.100 0.000 0.754 155 A CB -0.143 18.780 19.000 -0.129 0.000 0.968 155 A HN 0.255 nan 8.150 nan 0.000 0.509 156 P HA 0.085 nan 4.420 nan 0.000 0.232 156 P C 0.719 177.893 177.300 -0.210 0.000 1.738 156 P CA -0.046 62.978 63.100 -0.126 0.000 0.948 156 P CB 0.039 31.692 31.700 -0.078 0.000 1.943 157 V N 1.278 121.025 119.914 -0.278 0.000 2.867 157 V HA -0.171 3.949 4.120 -0.000 0.000 0.260 157 V C 1.853 177.731 176.094 -0.361 0.000 1.099 157 V CA 2.269 64.299 62.300 -0.450 0.000 1.122 157 V CB -0.797 30.711 31.823 -0.526 0.000 0.708 157 V HN 0.417 nan 8.190 nan 0.000 0.490 158 D N -0.903 119.355 120.400 -0.237 0.000 2.342 158 D HA 0.057 4.697 4.640 -0.000 0.000 0.221 158 D C 0.698 176.864 176.300 -0.222 0.000 1.101 158 D CA 0.622 54.499 54.000 -0.204 0.000 0.837 158 D CB 0.382 41.114 40.800 -0.115 0.000 0.938 158 D HN 0.541 nan 8.370 nan 0.000 0.508 159 S N -1.564 113.990 115.700 -0.244 0.000 2.618 159 S HA 0.362 4.832 4.470 -0.000 0.000 0.277 159 S C -0.184 174.277 174.600 -0.232 0.000 1.138 159 S CA -0.967 57.122 58.200 -0.185 0.000 0.844 159 S CB 0.485 63.675 63.200 -0.017 0.000 1.127 159 S HN 0.121 nan 8.310 nan 0.000 0.474 160 W N 0.852 122.081 121.300 -0.119 0.000 2.611 160 W HA 0.055 4.715 4.660 -0.000 0.000 0.251 160 W C 0.966 177.276 176.519 -0.349 0.000 1.265 160 W CA 0.378 57.547 57.345 -0.292 0.000 1.295 160 W CB -0.107 29.100 29.460 -0.422 0.000 1.129 160 W HN 0.740 nan 8.180 nan 0.000 0.630 161 D N -0.008 120.431 120.400 0.066 0.000 2.218 161 D HA -0.186 4.454 4.640 -0.000 0.000 0.204 161 D C 2.035 178.330 176.300 -0.008 0.000 0.976 161 D CA 0.962 55.011 54.000 0.082 0.000 0.853 161 D CB -0.560 40.311 40.800 0.119 0.000 0.939 161 D HN 0.112 nan 8.370 nan 0.000 0.481 162 L N -0.052 121.125 121.223 -0.077 0.000 2.079 162 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 162 L C 1.719 178.540 176.870 -0.082 0.000 1.081 162 L CA 1.525 56.292 54.840 -0.121 0.000 0.752 162 L CB 0.027 41.944 42.059 -0.238 0.000 0.896 162 L HN 0.080 nan 8.230 nan 0.000 0.433 163 I N -2.423 118.115 120.570 -0.054 0.000 4.403 163 I HA 0.061 4.231 4.170 -0.000 0.000 0.331 163 I C 1.012 177.158 176.117 0.047 0.000 1.327 163 I CA 0.036 61.338 61.300 0.003 0.000 1.175 163 I CB 0.437 38.427 38.000 -0.017 0.000 1.165 163 I HN 0.095 nan 8.210 nan 0.000 0.413 164 L N 1.001 122.198 121.223 -0.044 0.000 2.693 164 L HA 0.235 4.575 4.340 -0.000 0.000 0.235 164 L C 0.497 177.392 176.870 0.042 0.000 1.127 164 L CA 0.097 54.877 54.840 -0.100 0.000 0.914 164 L CB 0.065 41.771 42.059 -0.589 0.000 1.193 164 L HN 0.028 nan 8.230 nan 0.000 0.502 165 K N 1.358 121.799 120.400 0.069 0.000 2.316 165 K HA 0.277 4.597 4.320 -0.000 0.000 0.267 165 K C -1.885 174.753 176.600 0.063 0.000 1.025 165 K CA -1.791 54.566 56.287 0.116 0.000 0.896 165 K CB 1.996 34.565 32.500 0.115 0.000 1.124 165 K HN -0.266 nan 8.250 nan 0.000 0.451 166 P HA -0.283 nan 4.420 nan 0.000 0.218 166 P C 0.604 177.913 177.300 0.015 0.000 1.154 166 P CA 1.434 64.551 63.100 0.029 0.000 0.872 166 P CB 0.170 31.886 31.700 0.028 0.000 0.790 167 E N -1.163 119.048 120.200 0.019 0.000 2.204 167 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 167 E C 1.359 177.959 176.600 0.000 0.000 0.989 167 E CA 1.076 57.481 56.400 0.008 0.000 0.824 167 E CB -1.040 28.666 29.700 0.010 0.000 0.756 167 E HN 0.314 nan 8.360 nan 0.000 0.477 168 N N 0.806 119.507 118.700 0.003 0.000 2.220 168 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 168 N C 1.905 177.405 175.510 -0.016 0.000 1.023 168 N CA 0.421 53.464 53.050 -0.011 0.000 0.856 168 N CB -0.361 38.117 38.487 -0.015 0.000 0.997 168 N HN 0.095 nan 8.380 nan 0.000 0.429 169 L N 2.249 123.467 121.223 -0.008 0.000 2.187 169 L HA -0.092 4.248 4.340 -0.000 0.000 0.213 169 L C 1.982 178.837 176.870 -0.026 0.000 1.100 169 L CA 1.454 56.287 54.840 -0.013 0.000 0.765 169 L CB -0.321 41.737 42.059 -0.002 0.000 0.904 169 L HN 0.188 nan 8.230 nan 0.000 0.437 170 E N -0.897 119.290 120.200 -0.021 0.000 2.106 170 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 170 E C 2.061 178.646 176.600 -0.024 0.000 0.984 170 E CA 1.110 57.496 56.400 -0.024 0.000 0.806 170 E CB 0.050 29.740 29.700 -0.017 0.000 0.750 170 E HN 0.509 nan 8.360 nan 0.000 0.458 171 K N 0.367 120.754 120.400 -0.022 0.000 2.103 171 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 171 K C 2.060 178.644 176.600 -0.026 0.000 1.052 171 K CA 0.728 57.002 56.287 -0.022 0.000 0.945 171 K CB 0.031 32.518 32.500 -0.021 0.000 0.722 171 K HN 0.088 nan 8.250 nan 0.000 0.443 172 L N 1.325 122.530 121.223 -0.031 0.000 2.395 172 L HA -0.044 4.296 4.340 -0.000 0.000 0.218 172 L C 2.428 179.274 176.870 -0.039 0.000 1.130 172 L CA 0.568 55.388 54.840 -0.034 0.000 0.826 172 L CB -0.335 41.702 42.059 -0.038 0.000 0.941 172 L HN 0.165 nan 8.230 nan 0.000 0.451 173 K N 0.933 121.308 120.400 -0.042 0.000 2.107 173 K HA -0.278 4.042 4.320 -0.000 0.000 0.211 173 K C 2.250 178.824 176.600 -0.043 0.000 1.049 173 K CA 2.122 58.379 56.287 -0.051 0.000 0.927 173 K CB -0.069 32.403 32.500 -0.046 0.000 0.714 173 K HN 0.442 nan 8.250 nan 0.000 0.452 174 S N 0.733 116.415 115.700 -0.031 0.000 2.359 174 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 174 S C 2.479 177.066 174.600 -0.022 0.000 1.039 174 S CA 1.461 59.647 58.200 -0.023 0.000 1.042 174 S CB -1.341 61.848 63.200 -0.018 0.000 0.915 174 S HN 0.628 nan 8.310 nan 0.000 0.439 175 c N 1.210 119.796 118.600 -0.023 0.000 2.576 175 c HA 0.654 5.224 4.570 -0.000 0.000 0.267 175 c C 1.347 175.419 174.090 -0.029 0.000 1.364 175 c CA -0.966 55.351 56.329 -0.020 0.000 1.723 175 c CB -1.656 40.846 42.510 -0.014 0.000 1.778 175 c HN 1.132 nan 8.230 nan 0.000 0.572 176 G N 0.127 108.898 108.800 -0.049 0.000 3.355 176 G HA2 0.203 4.163 3.960 -0.000 0.000 0.686 176 G HA3 0.203 4.163 3.960 -0.000 0.000 0.686 176 G C -1.063 173.765 174.900 -0.120 0.000 1.097 176 G CA -0.240 44.809 45.100 -0.085 0.000 0.881 176 G HN 0.794 nan 8.290 nan 0.000 0.550 177 V N 1.683 121.489 119.914 -0.179 0.000 2.680 177 V HA 0.902 5.022 4.120 -0.000 0.000 0.309 177 V C 0.427 176.322 176.094 -0.331 0.000 1.052 177 V CA -0.137 62.059 62.300 -0.174 0.000 0.908 177 V CB 2.056 33.816 31.823 -0.105 0.000 1.001 177 V HN 1.459 nan 8.190 nan 0.000 0.431 178 S N 3.228 118.767 115.700 -0.268 0.000 2.536 178 S HA 0.844 5.314 4.470 -0.000 0.000 0.287 178 S C -1.663 172.886 174.600 -0.084 0.000 1.101 178 S CA -0.307 57.657 58.200 -0.393 0.000 0.950 178 S CB 1.080 64.014 63.200 -0.442 0.000 1.056 178 S HN 0.385 nan 8.310 nan 0.000 0.481 179 F N 2.637 122.296 119.950 -0.484 0.000 2.546 179 F HA 0.549 5.076 4.527 -0.000 0.000 0.320 179 F C 0.022 175.710 175.800 -0.186 0.000 1.076 179 F CA -1.071 56.711 58.000 -0.363 0.000 0.928 179 F CB 1.497 40.223 39.000 -0.457 0.000 1.189 179 F HN 0.477 nan 8.300 nan 0.000 0.465 180 L N 2.418 123.580 121.223 -0.102 0.000 2.456 180 L HA 0.052 4.392 4.340 -0.000 0.000 0.272 180 L C 0.438 177.465 176.870 0.261 0.000 1.189 180 L CA 0.071 54.815 54.840 -0.160 0.000 0.846 180 L CB 0.285 42.049 42.059 -0.492 0.000 1.111 180 L HN 0.525 nan 8.230 nan 0.000 0.475 181 D N 3.154 123.730 120.400 0.294 0.000 2.994 181 D HA 0.248 4.888 4.640 -0.000 0.000 0.240 181 D C -0.273 176.175 176.300 0.247 0.000 1.195 181 D CA -0.034 54.264 54.000 0.497 0.000 0.957 181 D CB 0.118 41.137 40.800 0.365 0.000 1.105 181 D HN 0.471 nan 8.370 nan 0.000 0.477 182 A N 2.277 125.116 122.820 0.032 0.000 2.709 182 A HA 0.423 4.743 4.320 -0.000 0.000 0.332 182 A C -1.624 175.675 177.584 -0.476 0.000 1.241 182 A CA -1.060 50.916 52.037 -0.101 0.000 0.782 182 A CB 1.239 20.276 19.000 0.061 0.000 1.109 182 A HN 0.136 nan 8.150 nan 0.000 0.472 183 P HA -0.272 nan 4.420 nan 0.000 0.213 183 P C 1.032 178.217 177.300 -0.192 0.000 1.176 183 P CA 1.691 64.174 63.100 -1.028 0.000 0.919 183 P CB 0.199 31.471 31.700 -0.713 0.000 0.791 184 E N 0.081 120.290 120.200 0.016 0.000 2.130 184 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 184 E C 2.092 178.798 176.600 0.176 0.000 0.998 184 E CA 1.119 57.611 56.400 0.154 0.000 0.806 184 E CB -0.366 29.429 29.700 0.159 0.000 0.738 184 E HN 0.518 nan 8.360 nan 0.000 0.459 185 E N 0.514 120.782 120.200 0.113 0.000 2.051 185 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 185 E C 2.330 178.952 176.600 0.036 0.000 0.979 185 E CA 0.753 57.226 56.400 0.122 0.000 0.803 185 E CB 0.158 29.936 29.700 0.130 0.000 0.761 185 E HN 0.045 nan 8.360 nan 0.000 0.451 186 V N 0.970 120.821 119.914 -0.104 0.000 2.358 186 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 186 V C 1.978 178.011 176.094 -0.101 0.000 1.047 186 V CA 1.528 63.744 62.300 -0.139 0.000 1.035 186 V CB -0.518 31.233 31.823 -0.121 0.000 0.658 186 V HN 0.152 nan 8.190 nan 0.000 0.452 187 F N 1.036 120.994 119.950 0.013 0.000 2.102 187 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 187 F C 2.478 178.276 175.800 -0.003 0.000 1.105 187 F CA 1.528 59.563 58.000 0.059 0.000 1.239 187 F CB -1.041 38.051 39.000 0.152 0.000 0.991 187 F HN 0.089 nan 8.300 nan 0.000 0.474 188 A N -0.577 122.382 122.820 0.232 0.000 1.972 188 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 188 A C 2.276 179.917 177.584 0.095 0.000 1.169 188 A CA 2.340 54.470 52.037 0.155 0.000 0.635 188 A CB -1.406 17.769 19.000 0.293 0.000 0.810 188 A HN 0.454 nan 8.150 nan 0.000 0.446 189 T N -2.678 111.924 114.554 0.080 0.000 2.857 189 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 189 T C 1.701 176.250 174.700 -0.252 0.000 1.048 189 T CA 1.532 63.578 62.100 -0.089 0.000 1.139 189 T CB -0.600 68.009 68.868 -0.432 0.000 0.874 189 T HN 0.070 nan 8.240 nan 0.000 0.455 190 V N 1.577 121.391 119.914 -0.167 0.000 2.358 190 V HA -0.026 4.094 4.120 -0.000 0.000 0.246 190 V C 2.835 178.923 176.094 -0.009 0.000 1.047 190 V CA 1.505 63.761 62.300 -0.073 0.000 1.035 190 V CB -0.781 31.038 31.823 -0.007 0.000 0.658 190 V HN 0.452 nan 8.190 nan 0.000 0.452 191 L N 0.435 121.629 121.223 -0.048 0.000 2.012 191 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 191 L C 2.589 179.388 176.870 -0.117 0.000 1.073 191 L CA 2.162 56.938 54.840 -0.106 0.000 0.748 191 L CB -0.760 41.189 42.059 -0.183 0.000 0.891 191 L HN 0.511 nan 8.230 nan 0.000 0.431 192 N N -0.352 118.257 118.700 -0.151 0.000 2.120 192 N HA -0.289 4.451 4.740 -0.000 0.000 0.188 192 N C 2.109 177.609 175.510 -0.016 0.000 1.024 192 N CA 1.514 54.472 53.050 -0.153 0.000 0.852 192 N CB -0.127 38.238 38.487 -0.203 0.000 1.003 192 N HN 0.295 nan 8.380 nan 0.000 0.424 193 Y N 1.561 121.769 120.300 -0.153 0.000 2.274 193 Y HA -0.017 4.533 4.550 -0.000 0.000 0.290 193 Y C 1.877 177.746 175.900 -0.052 0.000 1.145 193 Y CA 1.144 59.182 58.100 -0.104 0.000 1.203 193 Y CB -0.291 38.053 38.460 -0.192 0.000 0.984 193 Y HN 0.076 nan 8.280 nan 0.000 0.533 194 L N -0.481 120.668 121.223 -0.123 0.000 2.627 194 L HA 0.170 4.510 4.340 -0.000 0.000 0.233 194 L C 1.715 178.496 176.870 -0.149 0.000 1.144 194 L CA 0.706 55.432 54.840 -0.189 0.000 0.892 194 L CB -0.667 41.339 42.059 -0.088 0.000 1.039 194 L HN 0.481 nan 8.230 nan 0.000 0.442 195 G N -0.446 108.281 108.800 -0.121 0.000 2.159 195 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.256 195 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.256 195 G C 0.408 175.261 174.900 -0.079 0.000 0.977 195 G CA -0.033 45.015 45.100 -0.088 0.000 0.652 195 G HN 0.192 nan 8.290 nan 0.000 0.531 196 K N 0.454 120.797 120.400 -0.095 0.000 2.177 196 K HA 0.396 4.716 4.320 -0.000 0.000 0.238 196 K C -0.123 176.403 176.600 -0.123 0.000 1.015 196 K CA -0.835 55.393 56.287 -0.098 0.000 0.922 196 K CB 0.528 32.961 32.500 -0.111 0.000 1.127 196 K HN 0.161 nan 8.250 nan 0.000 0.469 197 D N 1.697 122.030 120.400 -0.111 0.000 2.417 197 D HA 0.046 4.686 4.640 -0.000 0.000 0.250 197 D C -1.739 174.455 176.300 -0.177 0.000 1.166 197 D CA -1.664 52.263 54.000 -0.122 0.000 0.881 197 D CB 1.048 41.809 40.800 -0.066 0.000 1.164 197 D HN 0.018 nan 8.370 nan 0.000 0.467 198 P HA -0.033 nan 4.420 nan 0.000 0.222 198 P C 0.175 177.404 177.300 -0.119 0.000 1.147 198 P CA 0.738 63.627 63.100 -0.351 0.000 0.790 198 P CB 0.310 31.444 31.700 -0.943 0.000 0.780 199 N N -0.927 117.740 118.700 -0.055 0.000 2.458 199 N HA 0.055 4.795 4.740 -0.000 0.000 0.274 199 N C -0.216 175.342 175.510 0.081 0.000 1.242 199 N CA 0.037 53.123 53.050 0.060 0.000 0.904 199 N CB 0.041 38.571 38.487 0.072 0.000 1.206 199 N HN -0.024 nan 8.380 nan 0.000 0.510 200 S N 0.650 116.384 115.700 0.057 0.000 2.563 200 S HA -0.032 4.438 4.470 -0.000 0.000 0.294 200 S C 1.519 176.242 174.600 0.206 0.000 1.279 200 S CA 0.149 58.397 58.200 0.080 0.000 1.069 200 S CB 0.393 63.581 63.200 -0.020 0.000 0.828 200 S HN 0.484 nan 8.310 nan 0.000 0.497 201 T N 1.974 116.598 114.554 0.117 0.000 3.107 201 T HA 0.248 4.598 4.350 -0.000 0.000 0.249 201 T C 0.191 174.943 174.700 0.086 0.000 1.096 201 T CA -0.024 62.128 62.100 0.085 0.000 1.012 201 T CB -0.154 68.736 68.868 0.037 0.000 0.977 201 T HN 0.585 nan 8.240 nan 0.000 0.527 202 K N 1.527 122.001 120.400 0.123 0.000 2.285 202 K HA 0.621 4.941 4.320 -0.000 0.000 0.286 202 K C 1.146 177.853 176.600 0.179 0.000 1.072 202 K CA -0.237 56.110 56.287 0.100 0.000 0.913 202 K CB 1.237 33.775 32.500 0.063 0.000 1.067 202 K HN 0.132 nan 8.250 nan 0.000 0.479 203 A N 3.152 126.032 122.820 0.099 0.000 2.070 203 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 203 A C 1.342 179.011 177.584 0.141 0.000 1.159 203 A CA 1.370 53.461 52.037 0.091 0.000 0.656 203 A CB -0.106 18.879 19.000 -0.024 0.000 0.800 203 A HN 0.723 nan 8.150 nan 0.000 0.453 204 D N -0.260 120.199 120.400 0.099 0.000 2.317 204 D HA -0.069 4.571 4.640 -0.000 0.000 0.211 204 D C 0.834 177.178 176.300 0.074 0.000 0.966 204 D CA 0.542 54.586 54.000 0.074 0.000 0.876 204 D CB -0.101 40.723 40.800 0.041 0.000 0.927 204 D HN 0.352 nan 8.370 nan 0.000 0.519 205 D N -0.213 120.232 120.400 0.075 0.000 2.144 205 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 205 D C 1.778 178.031 176.300 -0.079 0.000 0.978 205 D CA 0.793 54.771 54.000 -0.038 0.000 0.833 205 D CB -0.032 40.688 40.800 -0.133 0.000 0.961 205 D HN 0.327 nan 8.370 nan 0.000 0.470 206 Y N 0.991 121.272 120.300 -0.031 0.000 2.130 206 Y HA -0.130 4.420 4.550 -0.000 0.000 0.287 206 Y C 2.832 178.734 175.900 0.004 0.000 1.124 206 Y CA 1.535 59.586 58.100 -0.083 0.000 1.118 206 Y CB -1.082 37.200 38.460 -0.297 0.000 0.994 206 Y HN -0.000 nan 8.280 nan 0.000 0.497 207 T N -2.327 112.323 114.554 0.161 0.000 2.951 207 T HA 0.047 4.397 4.350 -0.000 0.000 0.268 207 T C 1.859 176.619 174.700 0.100 0.000 1.073 207 T CA 0.793 62.962 62.100 0.114 0.000 1.134 207 T CB -0.983 67.926 68.868 0.069 0.000 0.884 207 T HN 0.329 nan 8.240 nan 0.000 0.479 208 G N 2.725 111.575 108.800 0.084 0.000 2.948 208 G HA2 0.191 4.151 3.960 -0.000 0.000 0.174 208 G HA3 0.191 4.151 3.960 -0.000 0.000 0.174 208 G C -0.794 174.144 174.900 0.064 0.000 1.839 208 G CA 0.275 45.410 45.100 0.059 0.000 0.908 208 G HN 0.328 nan 8.290 nan 0.000 0.419 209 P HA -0.152 nan 4.420 nan 0.000 0.215 209 P C 2.074 179.417 177.300 0.072 0.000 1.157 209 P CA 2.567 65.690 63.100 0.039 0.000 0.874 209 P CB -0.322 31.383 31.700 0.007 0.000 0.790 210 A N -0.047 122.828 122.820 0.092 0.000 1.859 210 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 210 A C 2.431 180.158 177.584 0.238 0.000 1.198 210 A CA 3.038 55.184 52.037 0.181 0.000 0.629 210 A CB -2.057 17.111 19.000 0.280 0.000 0.830 210 A HN 0.227 nan 8.150 nan 0.000 0.446 211 T N 0.080 114.806 114.554 0.286 0.000 2.881 211 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 211 T C 1.389 176.165 174.700 0.127 0.000 1.068 211 T CA 1.487 63.735 62.100 0.246 0.000 1.131 211 T CB -0.421 68.585 68.868 0.229 0.000 0.871 211 T HN 0.478 nan 8.240 nan 0.000 0.479 212 D N 1.040 121.500 120.400 0.100 0.000 2.097 212 D HA 0.002 4.642 4.640 -0.000 0.000 0.197 212 D C 2.088 178.421 176.300 0.055 0.000 0.984 212 D CA 0.528 54.566 54.000 0.062 0.000 0.826 212 D CB -0.528 40.302 40.800 0.050 0.000 0.973 212 D HN 0.248 nan 8.370 nan 0.000 0.460 213 L N 0.494 121.759 121.223 0.070 0.000 1.989 213 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 213 L C 2.436 179.339 176.870 0.055 0.000 1.071 213 L CA 0.993 55.877 54.840 0.073 0.000 0.749 213 L CB -0.254 41.868 42.059 0.105 0.000 0.890 213 L HN 0.068 nan 8.230 nan 0.000 0.431 214 L N -0.516 120.741 121.223 0.057 0.000 2.042 214 L HA -0.305 4.035 4.340 -0.000 0.000 0.210 214 L C 2.546 179.400 176.870 -0.026 0.000 1.076 214 L CA 1.348 56.198 54.840 0.015 0.000 0.749 214 L CB -0.402 41.664 42.059 0.011 0.000 0.893 214 L HN 0.346 nan 8.230 nan 0.000 0.432 215 L N -0.717 120.503 121.223 -0.005 0.000 2.141 215 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 215 L C 2.593 179.448 176.870 -0.025 0.000 1.094 215 L CA 1.116 55.942 54.840 -0.023 0.000 0.763 215 L CB -0.355 41.701 42.059 -0.004 0.000 0.908 215 L HN 0.223 nan 8.230 nan 0.000 0.437 216 K N 0.166 120.562 120.400 -0.008 0.000 2.025 216 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 216 K C 2.080 178.664 176.600 -0.026 0.000 1.049 216 K CA 1.193 57.476 56.287 -0.007 0.000 0.933 216 K CB -0.027 32.482 32.500 0.015 0.000 0.714 216 K HN 0.220 nan 8.250 nan 0.000 0.438 217 L N 0.298 121.498 121.223 -0.038 0.000 2.109 217 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 217 L C 2.498 179.278 176.870 -0.149 0.000 1.086 217 L CA 0.500 55.292 54.840 -0.080 0.000 0.760 217 L CB -0.447 41.563 42.059 -0.082 0.000 0.910 217 L HN 0.146 nan 8.230 nan 0.000 0.437 218 R N 0.778 121.189 120.500 -0.149 0.000 2.190 218 R HA -0.215 4.125 4.340 -0.000 0.000 0.255 218 R C -0.532 175.698 176.300 -0.116 0.000 1.143 218 R CA 2.379 58.396 56.100 -0.139 0.000 0.965 218 R CB -1.843 28.405 30.300 -0.086 0.000 0.889 218 R HN 0.313 nan 8.270 nan 0.000 0.448 219 P HA -0.022 nan 4.420 nan 0.000 0.230 219 P C 0.144 177.395 177.300 -0.082 0.000 1.158 219 P CA 0.957 64.016 63.100 -0.068 0.000 0.769 219 P CB -0.196 31.476 31.700 -0.048 0.000 0.807 220 N N -0.310 118.323 118.700 -0.113 0.000 2.280 220 N HA 0.107 4.847 4.740 -0.000 0.000 0.192 220 N C 0.627 176.036 175.510 -0.168 0.000 1.109 220 N CA 0.142 53.124 53.050 -0.114 0.000 0.855 220 N CB 0.572 39.003 38.487 -0.092 0.000 0.974 220 N HN 0.283 nan 8.380 nan 0.000 0.482 221 I N 1.360 121.781 120.570 -0.248 0.000 2.312 221 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 221 I C 1.730 177.687 176.117 -0.267 0.000 1.031 221 I CA -0.310 60.764 61.300 -0.377 0.000 1.293 221 I CB 1.686 39.257 38.000 -0.714 0.000 1.403 221 I HN -0.108 nan 8.210 nan 0.000 0.484 222 R N 6.337 126.677 120.500 -0.267 0.000 2.115 222 R HA -0.073 4.266 4.340 -0.000 0.000 0.226 222 R C -0.606 175.692 176.300 -0.004 0.000 1.100 222 R CA 1.252 57.267 56.100 -0.142 0.000 0.980 222 R CB 0.313 30.518 30.300 -0.158 0.000 0.875 222 R HN 0.699 nan 8.270 nan 0.000 0.445 223 Y N -4.692 115.533 120.300 -0.125 0.000 2.732 223 Y HA 0.416 4.966 4.550 -0.000 0.000 0.342 223 Y C -1.953 173.842 175.900 -0.174 0.000 1.203 223 Y CA -2.355 55.728 58.100 -0.027 0.000 1.092 223 Y CB 0.346 38.860 38.460 0.090 0.000 1.345 223 Y HN -0.217 nan 8.280 nan 0.000 0.458 224 F N 2.035 122.216 119.950 0.385 0.000 2.382 224 F HA 0.607 5.134 4.527 -0.000 0.000 0.361 224 F C -0.293 175.725 175.800 0.364 0.000 1.109 224 F CA -0.297 57.889 58.000 0.310 0.000 1.031 224 F CB 1.146 40.237 39.000 0.152 0.000 1.234 224 F HN 0.784 nan 8.300 nan 0.000 0.445 225 H N -0.076 119.253 119.070 0.432 0.000 3.038 225 H HA 0.355 4.911 4.556 -0.000 0.000 0.362 225 H C -0.326 175.155 175.328 0.254 0.000 1.167 225 H CA -0.358 55.877 56.048 0.313 0.000 1.197 225 H CB 1.858 31.737 29.762 0.195 0.000 1.840 225 H HN 0.366 nan 8.280 nan 0.000 0.540 226 S N 1.435 117.394 115.700 0.431 0.000 2.582 226 S HA 0.049 4.519 4.470 -0.000 0.000 0.234 226 S C 0.664 175.676 174.600 0.686 0.000 0.961 226 S CA 0.668 59.105 58.200 0.395 0.000 0.953 226 S CB 0.147 63.563 63.200 0.361 0.000 0.800 226 S HN 0.683 nan 8.310 nan 0.000 0.471 227 S N 0.379 116.534 115.700 0.758 0.000 2.660 227 S HA -0.049 4.421 4.470 -0.000 0.000 0.262 227 S C 1.440 176.071 174.600 0.052 0.000 1.006 227 S CA -0.040 58.382 58.200 0.369 0.000 1.174 227 S CB -0.704 62.695 63.200 0.331 0.000 0.939 227 S HN 0.392 nan 8.310 nan 0.000 0.438 228 Q N 1.420 121.125 119.800 -0.158 0.000 2.500 228 Q HA -0.078 4.262 4.340 -0.000 0.000 0.213 228 Q C 1.770 177.757 176.000 -0.022 0.000 0.974 228 Q CA 1.300 56.937 55.803 -0.277 0.000 0.918 228 Q CB -0.912 27.424 28.738 -0.670 0.000 0.980 228 Q HN 0.893 nan 8.270 nan 0.000 0.505 229 Y N -0.970 119.370 120.300 0.067 0.000 2.439 229 Y HA 0.048 4.598 4.550 -0.000 0.000 0.292 229 Y C 1.532 177.460 175.900 0.047 0.000 1.130 229 Y CA 0.311 58.490 58.100 0.132 0.000 1.254 229 Y CB -0.364 38.175 38.460 0.132 0.000 1.000 229 Y HN 0.029 nan 8.280 nan 0.000 0.554 230 I N 1.046 121.298 120.570 -0.530 0.000 2.163 230 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 230 I C 1.941 177.961 176.117 -0.161 0.000 1.081 230 I CA 1.565 62.621 61.300 -0.406 0.000 1.353 230 I CB -0.536 37.226 38.000 -0.398 0.000 1.054 230 I HN 0.217 nan 8.210 nan 0.000 0.407 231 N N 0.814 119.447 118.700 -0.111 0.000 2.166 231 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 231 N C 1.448 176.945 175.510 -0.022 0.000 1.019 231 N CA 1.336 54.353 53.050 -0.054 0.000 0.856 231 N CB -0.428 38.033 38.487 -0.044 0.000 0.993 231 N HN 0.320 nan 8.380 nan 0.000 0.426 232 D N 0.425 120.832 120.400 0.012 0.000 2.149 232 D HA -0.006 4.634 4.640 -0.000 0.000 0.201 232 D C 2.126 178.446 176.300 0.035 0.000 0.972 232 D CA 0.284 54.318 54.000 0.056 0.000 0.835 232 D CB -0.138 40.755 40.800 0.155 0.000 0.966 232 D HN 0.201 nan 8.370 nan 0.000 0.476 233 L N 0.452 121.689 121.223 0.023 0.000 2.056 233 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 233 L C 2.396 179.246 176.870 -0.034 0.000 1.078 233 L CA 1.013 55.851 54.840 -0.003 0.000 0.749 233 L CB -0.274 41.779 42.059 -0.010 0.000 0.901 233 L HN -0.017 nan 8.230 nan 0.000 0.433 234 A N 0.159 122.951 122.820 -0.046 0.000 1.933 234 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 234 A C 1.709 179.275 177.584 -0.030 0.000 1.175 234 A CA 2.162 54.170 52.037 -0.049 0.000 0.628 234 A CB -0.611 18.358 19.000 -0.052 0.000 0.814 234 A HN 0.511 nan 8.150 nan 0.000 0.444 235 N N -1.399 117.291 118.700 -0.017 0.000 2.270 235 N HA 0.344 5.084 4.740 -0.000 0.000 0.198 235 N C 0.865 176.373 175.510 -0.003 0.000 1.117 235 N CA 0.810 53.855 53.050 -0.008 0.000 0.845 235 N CB 0.551 39.036 38.487 -0.002 0.000 0.980 235 N HN 0.585 nan 8.380 nan 0.000 0.486 236 G N 0.438 109.236 108.800 -0.004 0.000 2.148 236 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 236 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 236 G C 0.567 175.472 174.900 0.008 0.000 0.981 236 G CA 0.427 45.526 45.100 -0.001 0.000 0.670 236 G HN 0.282 nan 8.290 nan 0.000 0.528 237 D N -0.069 120.343 120.400 0.019 0.000 2.183 237 D HA 0.096 4.736 4.640 -0.000 0.000 0.203 237 D C 1.705 178.023 176.300 0.029 0.000 0.969 237 D CA 1.493 55.512 54.000 0.033 0.000 0.842 237 D CB 0.186 41.018 40.800 0.055 0.000 0.957 237 D HN 0.864 nan 8.370 nan 0.000 0.484 238 I N -2.310 118.272 120.570 0.021 0.000 2.785 238 I HA 0.335 4.505 4.170 -0.000 0.000 0.302 238 I C 0.924 177.037 176.117 -0.007 0.000 1.069 238 I CA -0.983 60.311 61.300 -0.010 0.000 1.045 238 I CB 2.321 40.298 38.000 -0.039 0.000 1.236 238 I HN -0.169 nan 8.210 nan 0.000 0.429 239 c N 2.043 120.633 118.600 -0.016 0.000 3.019 239 c HA 0.650 5.220 4.570 -0.000 0.000 0.295 239 c C 0.463 174.567 174.090 0.023 0.000 1.256 239 c CA -0.276 56.056 56.329 0.005 0.000 1.706 239 c CB -0.744 41.768 42.510 0.004 0.000 2.153 239 c HN 0.559 nan 8.230 nan 0.000 0.618 240 V N 0.692 120.602 119.914 -0.007 0.000 3.114 240 V HA 0.906 5.026 4.120 -0.000 0.000 0.308 240 V C -0.359 175.704 176.094 -0.053 0.000 1.168 240 V CA 0.137 62.434 62.300 -0.005 0.000 1.015 240 V CB 1.436 33.242 31.823 -0.029 0.000 1.050 240 V HN 0.748 nan 8.190 nan 0.000 0.433 241 A N 2.421 125.192 122.820 -0.083 0.000 2.599 241 A HA 0.807 5.127 4.320 -0.000 0.000 0.294 241 A C -1.564 175.860 177.584 -0.266 0.000 1.055 241 A CA -0.466 51.465 52.037 -0.177 0.000 0.683 241 A CB 1.225 20.146 19.000 -0.133 0.000 1.278 241 A HN 0.716 nan 8.150 nan 0.000 0.412 242 I N 1.671 121.977 120.570 -0.440 0.000 2.342 242 I HA 0.577 4.747 4.170 -0.000 0.000 0.291 242 I C 0.798 176.597 176.117 -0.531 0.000 1.010 242 I CA 0.237 61.278 61.300 -0.431 0.000 1.308 242 I CB 1.564 39.187 38.000 -0.627 0.000 1.400 242 I HN 0.874 nan 8.210 nan 0.000 0.488 243 G N 6.046 114.649 108.800 -0.329 0.000 2.682 243 G HA2 0.396 4.356 3.960 -0.000 0.000 0.290 243 G HA3 0.396 4.356 3.960 -0.000 0.000 0.290 243 G C -1.839 173.074 174.900 0.021 0.000 1.425 243 G CA -0.549 44.327 45.100 -0.374 0.000 0.807 243 G HN 0.362 nan 8.290 nan 0.000 0.482 244 W N 1.020 122.438 121.300 0.197 0.000 2.287 244 W HA 0.472 5.132 4.660 -0.000 0.000 0.313 244 W C 1.223 177.665 176.519 -0.128 0.000 1.267 244 W CA -0.144 57.313 57.345 0.187 0.000 1.201 244 W CB 0.989 30.585 29.460 0.226 0.000 1.196 244 W HN 0.856 nan 8.180 nan 0.000 0.536 245 A N 3.621 126.277 122.820 -0.273 0.000 1.873 245 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 245 A C 2.226 179.238 177.584 -0.953 0.000 1.269 245 A CA 3.038 54.286 52.037 -1.315 0.000 0.671 245 A CB -1.454 16.987 19.000 -0.932 0.000 0.842 245 A HN 0.782 nan 8.150 nan 0.000 0.460 246 G N -0.962 107.235 108.800 -1.004 0.000 2.469 246 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 246 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 246 G C 1.118 175.767 174.900 -0.419 0.000 1.136 246 G CA 1.473 45.896 45.100 -1.128 0.000 0.759 246 G HN 0.520 nan 8.290 nan 0.000 0.562 247 D N 0.023 120.324 120.400 -0.166 0.000 2.117 247 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 247 D C 2.770 178.963 176.300 -0.178 0.000 0.987 247 D CA 0.755 54.748 54.000 -0.012 0.000 0.829 247 D CB -0.364 40.534 40.800 0.164 0.000 0.961 247 D HN 0.235 nan 8.370 nan 0.000 0.460 248 V N -0.361 119.381 119.914 -0.285 0.000 2.358 248 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 248 V C 2.093 177.912 176.094 -0.458 0.000 1.047 248 V CA 1.288 63.362 62.300 -0.376 0.000 1.035 248 V CB -0.747 30.789 31.823 -0.479 0.000 0.658 248 V HN 0.310 nan 8.190 nan 0.000 0.452 249 W N 0.119 121.179 121.300 -0.400 0.000 2.358 249 W HA -0.183 4.477 4.660 -0.000 0.000 0.303 249 W C 2.731 178.817 176.519 -0.723 0.000 1.208 249 W CA 1.003 58.007 57.345 -0.567 0.000 1.274 249 W CB -0.309 28.794 29.460 -0.596 0.000 1.138 249 W HN 0.222 nan 8.180 nan 0.000 0.515 250 Q N 0.036 119.679 119.800 -0.261 0.000 2.135 250 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 250 Q C 2.440 178.344 176.000 -0.161 0.000 0.981 250 Q CA 1.612 57.321 55.803 -0.157 0.000 0.856 250 Q CB -0.597 28.170 28.738 0.048 0.000 0.902 250 Q HN 0.352 nan 8.270 nan 0.000 0.425 251 A N 0.426 123.142 122.820 -0.173 0.000 1.898 251 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 251 A C 2.218 179.717 177.584 -0.142 0.000 1.181 251 A CA 1.642 53.590 52.037 -0.147 0.000 0.620 251 A CB -0.756 18.147 19.000 -0.161 0.000 0.819 251 A HN 0.297 nan 8.150 nan 0.000 0.442 252 S N -0.182 115.415 115.700 -0.172 0.000 2.359 252 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 252 S C 2.125 176.645 174.600 -0.132 0.000 1.035 252 S CA 1.680 59.801 58.200 -0.130 0.000 1.018 252 S CB -0.592 62.578 63.200 -0.049 0.000 0.876 252 S HN 0.724 nan 8.310 nan 0.000 0.448 253 N N 0.278 118.847 118.700 -0.218 0.000 2.084 253 N HA -0.095 4.645 4.740 -0.000 0.000 0.190 253 N C 1.969 177.438 175.510 -0.067 0.000 1.030 253 N CA 1.015 53.964 53.050 -0.169 0.000 0.849 253 N CB -0.090 38.240 38.487 -0.261 0.000 1.012 253 N HN 0.401 nan 8.380 nan 0.000 0.423 254 R N 0.440 120.904 120.500 -0.060 0.000 2.120 254 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 254 R C 2.269 178.552 176.300 -0.029 0.000 1.123 254 R CA 1.255 57.339 56.100 -0.026 0.000 0.975 254 R CB -0.205 30.080 30.300 -0.025 0.000 0.866 254 R HN 0.236 nan 8.270 nan 0.000 0.446 255 A N 1.257 124.049 122.820 -0.046 0.000 1.897 255 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 255 A C 1.893 179.459 177.584 -0.029 0.000 1.181 255 A CA 1.149 53.163 52.037 -0.038 0.000 0.620 255 A CB -0.181 18.790 19.000 -0.049 0.000 0.821 255 A HN 0.157 nan 8.150 nan 0.000 0.443 256 K N -0.252 120.128 120.400 -0.034 0.000 2.026 256 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 256 K C 1.982 178.574 176.600 -0.013 0.000 1.048 256 K CA 1.455 57.727 56.287 -0.024 0.000 0.929 256 K CB -0.154 32.330 32.500 -0.027 0.000 0.713 256 K HN 0.473 nan 8.250 nan 0.000 0.439 257 E N 0.257 120.452 120.200 -0.008 0.000 2.118 257 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 257 E C 1.874 178.474 176.600 0.000 0.000 0.992 257 E CA 1.306 57.706 56.400 0.001 0.000 0.804 257 E CB -0.123 29.582 29.700 0.009 0.000 0.741 257 E HN 0.326 nan 8.360 nan 0.000 0.458 258 A N 0.745 123.563 122.820 -0.004 0.000 2.119 258 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 258 A C 0.839 178.421 177.584 -0.004 0.000 1.152 258 A CA 0.490 52.526 52.037 -0.003 0.000 0.708 258 A CB -0.055 18.942 19.000 -0.005 0.000 0.805 258 A HN 0.089 nan 8.150 nan 0.000 0.460 259 K N -0.467 119.929 120.400 -0.007 0.000 3.077 259 K HA -0.171 4.149 4.320 -0.000 0.000 0.264 259 K C 0.183 176.779 176.600 -0.007 0.000 1.008 259 K CA 0.968 57.251 56.287 -0.007 0.000 0.740 259 K CB -1.791 30.707 32.500 -0.004 0.000 1.273 259 K HN 0.857 nan 8.250 nan 0.000 0.477 260 N N -1.215 117.480 118.700 -0.009 0.000 2.280 260 N HA 0.158 4.898 4.740 -0.000 0.000 0.192 260 N C 1.211 176.715 175.510 -0.009 0.000 1.109 260 N CA 0.674 53.720 53.050 -0.008 0.000 0.855 260 N CB 0.639 39.121 38.487 -0.008 0.000 0.974 260 N HN 0.390 nan 8.380 nan 0.000 0.482 261 G N -0.777 108.016 108.800 -0.011 0.000 2.217 261 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.246 261 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.246 261 G C -0.285 174.606 174.900 -0.014 0.000 0.990 261 G CA 0.217 45.311 45.100 -0.011 0.000 0.627 261 G HN 0.302 nan 8.290 nan 0.000 0.522 262 V N 1.748 121.651 119.914 -0.019 0.000 2.470 262 V HA 0.281 4.400 4.120 -0.000 0.000 0.276 262 V C 0.682 176.754 176.094 -0.037 0.000 1.040 262 V CA 0.164 62.449 62.300 -0.026 0.000 1.008 262 V CB 1.394 33.200 31.823 -0.029 0.000 0.990 262 V HN 0.457 nan 8.190 nan 0.000 0.477 263 N N 4.701 123.377 118.700 -0.040 0.000 2.546 263 N HA 0.396 5.136 4.740 -0.000 0.000 0.238 263 N C -1.084 174.365 175.510 -0.102 0.000 0.984 263 N CA -0.421 52.597 53.050 -0.054 0.000 0.935 263 N CB 1.313 39.781 38.487 -0.032 0.000 1.122 263 N HN 0.438 nan 8.380 nan 0.000 0.510 264 V N 1.813 121.648 119.914 -0.133 0.000 2.472 264 V HA 0.433 4.553 4.120 -0.000 0.000 0.290 264 V C 0.186 176.096 176.094 -0.308 0.000 1.037 264 V CA -0.391 61.768 62.300 -0.234 0.000 0.908 264 V CB 1.486 33.188 31.823 -0.201 0.000 0.985 264 V HN 0.586 nan 8.190 nan 0.000 0.454 265 S N 3.286 118.628 115.700 -0.597 0.000 2.704 265 S HA 0.843 5.313 4.470 -0.000 0.000 0.296 265 S C -1.503 172.617 174.600 -0.800 0.000 1.138 265 S CA -0.479 57.344 58.200 -0.629 0.000 0.875 265 S CB 1.705 64.544 63.200 -0.600 0.000 1.151 265 S HN 0.567 nan 8.310 nan 0.000 0.500 266 F N 1.174 120.604 119.950 -0.866 0.000 2.588 266 F HA 0.758 5.285 4.527 -0.000 0.000 0.314 266 F C -0.646 175.002 175.800 -0.254 0.000 1.069 266 F CA -0.261 57.314 58.000 -0.708 0.000 0.931 266 F CB 2.042 40.298 39.000 -1.241 0.000 1.260 266 F HN 0.520 nan 8.300 nan 0.000 0.465 267 S N 5.213 120.282 115.700 -1.052 0.000 2.548 267 S HA 0.644 5.114 4.470 -0.000 0.000 0.276 267 S C -1.322 172.656 174.600 -1.035 0.000 1.129 267 S CA -0.657 57.119 58.200 -0.707 0.000 0.931 267 S CB 1.033 64.022 63.200 -0.353 0.000 1.068 267 S HN 0.590 nan 8.310 nan 0.000 0.480 268 I N 5.068 125.320 120.570 -0.530 0.000 2.347 268 I HA 0.312 4.482 4.170 -0.000 0.000 0.283 268 I C -2.192 173.730 176.117 -0.325 0.000 1.058 268 I CA -2.215 58.873 61.300 -0.355 0.000 1.202 268 I CB 1.248 39.221 38.000 -0.044 0.000 1.386 268 I HN 0.458 nan 8.210 nan 0.000 0.475 269 P HA -0.062 nan 4.420 nan 0.000 0.266 269 P C 0.528 177.741 177.300 -0.146 0.000 1.186 269 P CA -0.006 62.807 63.100 -0.478 0.000 0.767 269 P CB 0.530 31.583 31.700 -1.079 0.000 0.820 270 K N 1.596 121.952 120.400 -0.074 0.000 2.280 270 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 270 K C 0.750 177.418 176.600 0.114 0.000 1.047 270 K CA 1.574 57.877 56.287 0.026 0.000 0.942 270 K CB -0.306 32.206 32.500 0.020 0.000 0.739 270 K HN 0.357 nan 8.250 nan 0.000 0.457 271 E N 0.846 121.164 120.200 0.196 0.000 2.481 271 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 271 E C 0.443 177.260 176.600 0.362 0.000 1.047 271 E CA 0.465 57.047 56.400 0.303 0.000 0.867 271 E CB 0.545 30.519 29.700 0.456 0.000 0.858 271 E HN 0.524 nan 8.360 nan 0.000 0.513 272 G N -0.453 108.557 108.800 0.350 0.000 2.497 272 G HA2 0.308 4.268 3.960 -0.000 0.000 0.686 272 G HA3 0.308 4.268 3.960 -0.000 0.000 0.686 272 G C -1.045 174.157 174.900 0.503 0.000 1.288 272 G CA -0.723 44.610 45.100 0.388 0.000 0.899 272 G HN 0.480 nan 8.290 nan 0.000 0.608 273 A N 0.743 123.716 122.820 0.255 0.000 2.609 273 A HA 0.889 5.209 4.320 -0.000 0.000 0.291 273 A C -0.217 177.012 177.584 -0.591 0.000 1.096 273 A CA 0.233 52.336 52.037 0.111 0.000 0.684 273 A CB 1.775 20.894 19.000 0.198 0.000 1.282 273 A HN 1.929 nan 8.150 nan 0.000 0.412 274 M N 1.355 120.576 119.600 -0.630 0.000 2.235 274 M HA 0.591 5.071 4.480 -0.000 0.000 0.351 274 M C -0.101 176.118 176.300 -0.134 0.000 1.178 274 M CA -0.191 54.664 55.300 -0.742 0.000 1.143 274 M CB 1.042 33.486 32.600 -0.260 0.000 1.530 274 M HN 1.040 nan 8.290 nan 0.000 0.461 275 A N 5.112 127.875 122.820 -0.094 0.000 2.342 275 A HA 0.772 5.091 4.320 -0.000 0.000 0.323 275 A C -1.244 176.252 177.584 -0.146 0.000 1.125 275 A CA -0.673 51.318 52.037 -0.078 0.000 0.785 275 A CB 0.631 19.585 19.000 -0.076 0.000 1.221 275 A HN 0.833 nan 8.150 nan 0.000 0.463 276 F N -0.642 119.086 119.950 -0.371 0.000 2.598 276 F HA 0.912 5.439 4.527 -0.000 0.000 0.327 276 F C -1.332 174.080 175.800 -0.646 0.000 1.057 276 F CA -2.031 55.734 58.000 -0.391 0.000 0.957 276 F CB 1.253 40.165 39.000 -0.148 0.000 1.278 276 F HN 0.278 nan 8.300 nan 0.000 0.484 277 F N 1.130 121.274 119.950 0.323 0.000 2.577 277 F HA 0.359 4.886 4.527 -0.000 0.000 0.344 277 F C -0.860 175.102 175.800 0.270 0.000 1.145 277 F CA -0.949 57.189 58.000 0.230 0.000 0.996 277 F CB 1.031 40.114 39.000 0.139 0.000 1.248 277 F HN 0.367 nan 8.300 nan 0.000 0.447 278 D N 2.979 123.634 120.400 0.425 0.000 2.304 278 D HA 0.489 5.129 4.640 -0.000 0.000 0.250 278 D C -0.135 176.400 176.300 0.391 0.000 1.107 278 D CA 0.063 54.304 54.000 0.403 0.000 0.885 278 D CB 1.979 43.031 40.800 0.420 0.000 1.192 278 D HN 0.342 nan 8.370 nan 0.000 0.436 279 V N -1.292 118.802 119.914 0.299 0.000 3.040 279 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 279 V C -0.873 175.290 176.094 0.116 0.000 1.115 279 V CA -1.049 61.407 62.300 0.260 0.000 0.998 279 V CB 1.688 33.638 31.823 0.212 0.000 1.042 279 V HN 0.226 nan 8.190 nan 0.000 0.433 280 F N 1.630 121.614 119.950 0.058 0.000 2.399 280 F HA 0.898 5.425 4.527 -0.000 0.000 0.334 280 F C 0.636 176.410 175.800 -0.043 0.000 1.097 280 F CA 0.616 58.610 58.000 -0.009 0.000 1.076 280 F CB 1.776 40.774 39.000 -0.002 0.000 1.162 280 F HN 1.072 nan 8.300 nan 0.000 0.495 281 A N 4.347 127.141 122.820 -0.042 0.000 2.587 281 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 281 A C -1.525 176.013 177.584 -0.078 0.000 1.087 281 A CA -0.791 51.120 52.037 -0.210 0.000 0.692 281 A CB 1.764 20.256 19.000 -0.846 0.000 1.291 281 A HN 0.747 nan 8.150 nan 0.000 0.407 282 M N 2.234 121.854 119.600 0.034 0.000 2.072 282 M HA 0.413 4.893 4.480 -0.000 0.000 0.331 282 M C -2.661 173.874 176.300 0.392 0.000 1.004 282 M CA -2.138 53.270 55.300 0.180 0.000 0.952 282 M CB 1.645 34.300 32.600 0.092 0.000 1.511 282 M HN 0.305 nan 8.290 nan 0.000 0.422 283 P HA 0.003 nan 4.420 nan 0.000 0.262 283 P C -0.119 177.308 177.300 0.212 0.000 1.182 283 P CA 0.281 63.576 63.100 0.325 0.000 0.761 283 P CB 0.631 32.451 31.700 0.199 0.000 0.795 284 A N 3.847 126.764 122.820 0.163 0.000 2.131 284 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 284 A C 1.260 178.895 177.584 0.084 0.000 1.158 284 A CA 1.848 53.964 52.037 0.131 0.000 0.665 284 A CB -0.861 18.195 19.000 0.093 0.000 0.795 284 A HN 0.631 nan 8.150 nan 0.000 0.460 285 D N -0.839 119.595 120.400 0.056 0.000 2.501 285 D HA 0.404 5.044 4.640 -0.000 0.000 0.226 285 D C 0.359 176.681 176.300 0.037 0.000 1.198 285 D CA 0.291 54.309 54.000 0.030 0.000 0.830 285 D CB -0.607 40.187 40.800 -0.010 0.000 1.014 285 D HN 0.287 nan 8.370 nan 0.000 0.496 286 A N 1.587 124.452 122.820 0.074 0.000 2.520 286 A HA 0.195 4.515 4.320 -0.000 0.000 0.245 286 A C 1.559 179.189 177.584 0.078 0.000 1.072 286 A CA -0.315 51.772 52.037 0.083 0.000 0.761 286 A CB 0.566 19.635 19.000 0.115 0.000 1.004 286 A HN 0.219 nan 8.150 nan 0.000 0.499 287 K N 2.050 122.493 120.400 0.071 0.000 2.166 287 K HA 0.004 4.324 4.320 -0.000 0.000 0.201 287 K C -0.320 176.339 176.600 0.098 0.000 1.052 287 K CA 0.664 56.994 56.287 0.072 0.000 0.969 287 K CB -0.096 32.435 32.500 0.052 0.000 0.761 287 K HN 0.626 nan 8.250 nan 0.000 0.459 288 N N 2.499 121.271 118.700 0.120 0.000 3.324 288 N HA 0.121 4.861 4.740 -0.000 0.000 0.302 288 N C 0.347 175.943 175.510 0.143 0.000 1.360 288 N CA -0.007 53.122 53.050 0.131 0.000 1.190 288 N CB 1.067 39.639 38.487 0.142 0.000 1.462 288 N HN 0.236 nan 8.380 nan 0.000 0.532 289 K N 0.403 120.897 120.400 0.156 0.000 2.057 289 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 289 K C 1.239 178.032 176.600 0.320 0.000 1.049 289 K CA 1.314 57.726 56.287 0.208 0.000 0.931 289 K CB 0.139 32.786 32.500 0.245 0.000 0.714 289 K HN 0.230 nan 8.250 nan 0.000 0.440 290 D N 1.009 121.570 120.400 0.267 0.000 2.097 290 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 290 D C 1.555 178.017 176.300 0.271 0.000 0.989 290 D CA 1.461 55.621 54.000 0.266 0.000 0.827 290 D CB 0.155 41.053 40.800 0.164 0.000 0.966 290 D HN 0.114 nan 8.370 nan 0.000 0.456 291 E N -0.136 120.195 120.200 0.219 0.000 2.110 291 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 291 E C 1.988 178.737 176.600 0.248 0.000 0.988 291 E CA 1.195 57.737 56.400 0.238 0.000 0.804 291 E CB -0.313 29.500 29.700 0.189 0.000 0.745 291 E HN 0.393 nan 8.360 nan 0.000 0.458 292 A N -0.166 122.760 122.820 0.177 0.000 1.898 292 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 292 A C 1.765 179.406 177.584 0.095 0.000 1.181 292 A CA 1.085 53.178 52.037 0.093 0.000 0.620 292 A CB -0.716 18.287 19.000 0.005 0.000 0.819 292 A HN 0.274 nan 8.150 nan 0.000 0.442 293 Y N 0.346 120.748 120.300 0.170 0.000 2.224 293 Y HA -0.210 4.340 4.550 -0.000 0.000 0.289 293 Y C 2.740 178.750 175.900 0.182 0.000 1.146 293 Y CA 1.807 60.002 58.100 0.158 0.000 1.182 293 Y CB -0.344 38.190 38.460 0.124 0.000 0.983 293 Y HN 0.423 nan 8.280 nan 0.000 0.524 294 Q N -1.389 118.634 119.800 0.372 0.000 2.084 294 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 294 Q C 2.090 178.335 176.000 0.408 0.000 0.978 294 Q CA 1.766 57.799 55.803 0.383 0.000 0.844 294 Q CB -0.473 28.519 28.738 0.422 0.000 0.898 294 Q HN 0.499 nan 8.270 nan 0.000 0.426 295 F N 0.965 120.969 119.950 0.090 0.000 2.186 295 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 295 F C 1.783 177.507 175.800 -0.127 0.000 1.090 295 F CA 1.010 58.825 58.000 -0.308 0.000 1.307 295 F CB 0.053 38.703 39.000 -0.582 0.000 1.019 295 F HN -0.022 nan 8.300 nan 0.000 0.489 296 L N -0.243 121.024 121.223 0.072 0.000 2.056 296 L HA -0.237 4.103 4.340 -0.000 0.000 0.207 296 L C 2.305 179.185 176.870 0.016 0.000 1.078 296 L CA 1.189 56.021 54.840 -0.013 0.000 0.749 296 L CB -0.805 41.301 42.059 0.078 0.000 0.901 296 L HN 0.152 nan 8.230 nan 0.000 0.433 297 N N -0.539 118.237 118.700 0.126 0.000 2.188 297 N HA -0.230 4.510 4.740 -0.000 0.000 0.184 297 N C 1.832 177.379 175.510 0.061 0.000 1.018 297 N CA 1.163 54.285 53.050 0.120 0.000 0.858 297 N CB -0.143 38.445 38.487 0.169 0.000 0.989 297 N HN 0.294 nan 8.380 nan 0.000 0.426 298 Y N 1.620 121.881 120.300 -0.065 0.000 2.207 298 Y HA -0.093 4.457 4.550 -0.000 0.000 0.287 298 Y C 2.120 177.878 175.900 -0.236 0.000 1.156 298 Y CA 1.361 59.391 58.100 -0.116 0.000 1.182 298 Y CB -0.266 38.124 38.460 -0.118 0.000 0.979 298 Y HN 0.009 nan 8.280 nan 0.000 0.521 299 L N -0.542 120.529 121.223 -0.254 0.000 2.395 299 L HA -0.114 4.226 4.340 -0.000 0.000 0.218 299 L C 1.910 178.659 176.870 -0.202 0.000 1.130 299 L CA 0.382 55.045 54.840 -0.295 0.000 0.826 299 L CB -0.241 41.599 42.059 -0.366 0.000 0.941 299 L HN 0.286 nan 8.230 nan 0.000 0.451 300 L N -0.576 120.558 121.223 -0.149 0.000 2.492 300 L HA -0.003 4.337 4.340 -0.000 0.000 0.223 300 L C 0.969 177.767 176.870 -0.121 0.000 1.132 300 L CA 0.146 54.920 54.840 -0.110 0.000 0.850 300 L CB -0.142 41.895 42.059 -0.037 0.000 0.966 300 L HN 0.147 nan 8.230 nan 0.000 0.454 301 R N 0.732 121.130 120.500 -0.170 0.000 2.421 301 R HA 0.024 4.364 4.340 -0.000 0.000 0.305 301 R C -1.460 174.739 176.300 -0.167 0.000 1.039 301 R CA -1.368 54.626 56.100 -0.176 0.000 1.003 301 R CB 0.248 30.387 30.300 -0.268 0.000 0.959 301 R HN -0.105 nan 8.270 nan 0.000 0.427 302 P HA -0.247 nan 4.420 nan 0.000 0.216 302 P C 0.539 177.777 177.300 -0.103 0.000 1.150 302 P CA 1.375 64.415 63.100 -0.099 0.000 0.843 302 P CB 0.155 31.810 31.700 -0.076 0.000 0.787 303 D N -0.849 119.480 120.400 -0.119 0.000 2.123 303 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 303 D C 1.891 178.126 176.300 -0.107 0.000 0.976 303 D CA 0.929 54.864 54.000 -0.108 0.000 0.831 303 D CB -1.167 39.560 40.800 -0.120 0.000 0.974 303 D HN 0.037 nan 8.370 nan 0.000 0.469 304 V N 1.657 121.454 119.914 -0.195 0.000 2.255 304 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 304 V C 2.990 179.016 176.094 -0.114 0.000 1.051 304 V CA 2.097 64.266 62.300 -0.219 0.000 1.018 304 V CB -0.555 30.945 31.823 -0.538 0.000 0.641 304 V HN 0.264 nan 8.190 nan 0.000 0.445 305 V N -0.921 118.910 119.914 -0.138 0.000 2.548 305 V HA -0.030 4.090 4.120 -0.000 0.000 0.249 305 V C 2.509 178.541 176.094 -0.103 0.000 1.055 305 V CA 1.541 63.763 62.300 -0.130 0.000 1.065 305 V CB -1.433 30.303 31.823 -0.145 0.000 0.681 305 V HN 0.398 nan 8.190 nan 0.000 0.462 306 A N 0.366 123.148 122.820 -0.065 0.000 1.933 306 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 306 A C 2.203 179.787 177.584 0.000 0.000 1.175 306 A CA 2.113 54.126 52.037 -0.039 0.000 0.628 306 A CB -0.965 18.012 19.000 -0.038 0.000 0.814 306 A HN 0.762 nan 8.150 nan 0.000 0.444 307 H N 0.077 119.093 119.070 -0.089 0.000 2.353 307 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 307 H C 1.674 176.969 175.328 -0.055 0.000 1.090 307 H CA 1.899 57.909 56.048 -0.063 0.000 1.327 307 H CB -0.356 29.348 29.762 -0.097 0.000 1.383 307 H HN 0.421 nan 8.280 nan 0.000 0.508 308 I N -0.308 120.128 120.570 -0.222 0.000 2.127 308 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 308 I C 2.427 178.435 176.117 -0.180 0.000 1.075 308 I CA 1.615 62.762 61.300 -0.254 0.000 1.334 308 I CB -0.353 37.540 38.000 -0.179 0.000 1.040 308 I HN 0.202 nan 8.210 nan 0.000 0.405 309 S N 0.254 115.856 115.700 -0.163 0.000 2.419 309 S HA -0.206 4.264 4.470 -0.000 0.000 0.235 309 S C 1.525 175.980 174.600 -0.243 0.000 1.019 309 S CA 1.331 59.438 58.200 -0.155 0.000 0.982 309 S CB -0.377 62.767 63.200 -0.093 0.000 0.789 309 S HN 0.439 nan 8.310 nan 0.000 0.490 310 D N 0.338 120.619 120.400 -0.198 0.000 2.183 310 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 310 D C 1.552 177.530 176.300 -0.537 0.000 0.969 310 D CA 1.065 54.881 54.000 -0.307 0.000 0.842 310 D CB -0.146 40.614 40.800 -0.065 0.000 0.957 310 D HN 0.461 nan 8.370 nan 0.000 0.484 311 H N -1.032 117.783 119.070 -0.425 0.000 2.486 311 H HA 0.173 4.729 4.556 -0.000 0.000 0.287 311 H C 1.908 177.146 175.328 -0.150 0.000 1.010 311 H CA 0.281 56.157 56.048 -0.288 0.000 1.324 311 H CB 0.337 29.978 29.762 -0.201 0.000 1.446 311 H HN -0.082 nan 8.280 nan 0.000 0.537 312 V N -0.523 119.387 119.914 -0.006 0.000 3.307 312 V HA 0.009 4.129 4.120 -0.000 0.000 0.253 312 V C -0.127 176.166 176.094 0.332 0.000 1.149 312 V CA 0.486 62.925 62.300 0.231 0.000 1.112 312 V CB -0.416 31.548 31.823 0.236 0.000 0.777 312 V HN 0.501 nan 8.190 nan 0.000 0.464 313 F N -2.150 117.812 119.950 0.019 0.000 3.043 313 F HA -0.229 4.298 4.527 -0.000 0.000 0.290 313 F C -0.009 175.639 175.800 -0.253 0.000 0.844 313 F CA 0.293 58.226 58.000 -0.112 0.000 1.184 313 F CB -2.309 36.636 39.000 -0.092 0.000 1.246 313 F HN 0.183 nan 8.300 nan 0.000 0.536 314 Y N -0.274 119.985 120.300 -0.069 0.000 2.468 314 Y HA 0.726 5.276 4.550 -0.000 0.000 0.342 314 Y C 0.437 176.102 175.900 -0.392 0.000 1.021 314 Y CA -1.087 56.879 58.100 -0.223 0.000 1.079 314 Y CB 1.484 39.840 38.460 -0.173 0.000 1.226 314 Y HN 0.112 nan 8.280 nan 0.000 0.460 315 A N 4.088 126.581 122.820 -0.545 0.000 2.409 315 A HA 0.254 4.574 4.320 -0.000 0.000 0.262 315 A C 0.077 177.403 177.584 -0.429 0.000 1.113 315 A CA -0.659 50.840 52.037 -0.897 0.000 0.790 315 A CB -0.290 17.684 19.000 -1.711 0.000 1.046 315 A HN 0.820 nan 8.150 nan 0.000 0.496 316 N N 1.486 120.078 118.700 -0.180 0.000 2.413 316 N HA 0.432 5.172 4.740 -0.000 0.000 0.266 316 N C 0.399 175.950 175.510 0.068 0.000 1.238 316 N CA -0.018 52.964 53.050 -0.115 0.000 0.972 316 N CB 1.566 39.964 38.487 -0.148 0.000 1.210 316 N HN 0.445 nan 8.380 nan 0.000 0.547 317 A N -0.469 122.379 122.820 0.047 0.000 2.345 317 A HA 0.012 4.332 4.320 -0.000 0.000 0.225 317 A C 0.533 178.114 177.584 -0.005 0.000 1.243 317 A CA -0.322 51.755 52.037 0.067 0.000 0.875 317 A CB -0.590 18.428 19.000 0.031 0.000 0.929 317 A HN 0.705 nan 8.150 nan 0.000 0.502 318 N N 1.084 119.776 118.700 -0.014 0.000 2.415 318 N HA 0.068 4.808 4.740 -0.000 0.000 0.246 318 N C 0.799 176.307 175.510 -0.003 0.000 1.078 318 N CA 0.069 53.093 53.050 -0.043 0.000 0.942 318 N CB 0.907 39.354 38.487 -0.067 0.000 1.140 318 N HN 0.428 nan 8.380 nan 0.000 0.501 319 K N 3.244 123.636 120.400 -0.014 0.000 2.063 319 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 319 K C 1.541 178.134 176.600 -0.011 0.000 1.048 319 K CA 1.518 57.807 56.287 0.004 0.000 0.928 319 K CB 0.054 32.548 32.500 -0.010 0.000 0.713 319 K HN 0.567 nan 8.250 nan 0.000 0.442 320 A N 0.686 123.490 122.820 -0.028 0.000 1.969 320 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 320 A C 2.205 179.765 177.584 -0.041 0.000 1.169 320 A CA 1.617 53.633 52.037 -0.035 0.000 0.635 320 A CB -0.580 18.395 19.000 -0.041 0.000 0.810 320 A HN 0.459 nan 8.150 nan 0.000 0.445 321 A N -0.763 122.032 122.820 -0.041 0.000 2.119 321 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 321 A C 2.114 179.671 177.584 -0.046 0.000 1.153 321 A CA 1.753 53.762 52.037 -0.047 0.000 0.692 321 A CB -1.054 17.916 19.000 -0.051 0.000 0.799 321 A HN 0.450 nan 8.150 nan 0.000 0.458 322 T N 1.436 115.967 114.554 -0.039 0.000 2.624 322 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 322 T C -0.157 174.469 174.700 -0.123 0.000 1.041 322 T CA 2.013 64.059 62.100 -0.089 0.000 1.159 322 T CB -1.591 67.227 68.868 -0.084 0.000 0.863 322 T HN 0.420 nan 8.240 nan 0.000 0.434 323 P HA 0.006 nan 4.420 nan 0.000 0.217 323 P C 1.368 178.617 177.300 -0.086 0.000 1.148 323 P CA 0.903 63.950 63.100 -0.088 0.000 0.828 323 P CB -0.266 31.395 31.700 -0.066 0.000 0.783 324 L N -1.828 119.349 121.223 -0.076 0.000 2.554 324 L HA 0.022 4.362 4.340 -0.000 0.000 0.226 324 L C 0.492 177.319 176.870 -0.071 0.000 1.137 324 L CA -0.029 54.771 54.840 -0.068 0.000 0.863 324 L CB -0.236 41.788 42.059 -0.059 0.000 0.985 324 L HN -0.194 nan 8.230 nan 0.000 0.451 325 V N 0.496 120.353 119.914 -0.094 0.000 2.530 325 V HA 0.066 4.186 4.120 -0.000 0.000 0.282 325 V C 0.808 176.830 176.094 -0.120 0.000 1.048 325 V CA -0.701 61.537 62.300 -0.102 0.000 0.997 325 V CB 1.248 32.998 31.823 -0.122 0.000 0.987 325 V HN 0.389 nan 8.190 nan 0.000 0.477 326 S N 4.137 119.771 115.700 -0.110 0.000 2.554 326 S HA 0.131 4.601 4.470 -0.000 0.000 0.290 326 S C 1.338 175.863 174.600 -0.126 0.000 1.309 326 S CA 0.080 58.215 58.200 -0.108 0.000 1.047 326 S CB 0.882 64.015 63.200 -0.112 0.000 0.828 326 S HN 1.149 nan 8.310 nan 0.000 0.509 327 A N 1.477 124.231 122.820 -0.110 0.000 2.015 327 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 327 A C 2.125 179.640 177.584 -0.116 0.000 1.163 327 A CA 1.373 53.340 52.037 -0.118 0.000 0.646 327 A CB -0.873 18.071 19.000 -0.094 0.000 0.806 327 A HN 1.021 nan 8.150 nan 0.000 0.448 328 E N -0.040 120.101 120.200 -0.099 0.000 2.085 328 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 328 E C 1.760 178.291 176.600 -0.115 0.000 0.994 328 E CA 1.690 58.036 56.400 -0.091 0.000 0.801 328 E CB -0.077 29.593 29.700 -0.049 0.000 0.743 328 E HN 0.363 nan 8.360 nan 0.000 0.453 329 V N 0.799 120.644 119.914 -0.116 0.000 2.300 329 V HA -0.153 3.967 4.120 -0.000 0.000 0.241 329 V C 2.615 178.654 176.094 -0.091 0.000 1.034 329 V CA 1.823 64.057 62.300 -0.111 0.000 1.021 329 V CB -0.587 31.143 31.823 -0.155 0.000 0.662 329 V HN 0.252 nan 8.190 nan 0.000 0.458 330 R N 0.395 120.788 120.500 -0.177 0.000 2.170 330 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 330 R C 1.637 177.761 176.300 -0.294 0.000 1.145 330 R CA 1.803 57.655 56.100 -0.413 0.000 0.984 330 R CB -0.059 29.972 30.300 -0.448 0.000 0.869 330 R HN 0.615 nan 8.270 nan 0.000 0.455 331 E N -0.194 119.901 120.200 -0.174 0.000 2.501 331 E HA 0.031 4.381 4.350 -0.000 0.000 0.200 331 E C -0.588 175.951 176.600 -0.102 0.000 1.016 331 E CA -0.354 55.972 56.400 -0.123 0.000 0.921 331 E CB 0.256 29.891 29.700 -0.109 0.000 1.034 331 E HN 0.168 nan 8.360 nan 0.000 0.468 332 N N 2.066 120.688 118.700 -0.130 0.000 2.411 332 N HA 0.054 4.794 4.740 -0.000 0.000 0.259 332 N C -1.953 173.508 175.510 -0.082 0.000 1.103 332 N CA -2.015 50.915 53.050 -0.201 0.000 0.954 332 N CB 1.274 39.492 38.487 -0.448 0.000 1.085 332 N HN -0.155 nan 8.380 nan 0.000 0.485 333 P HA 0.046 nan 4.420 nan 0.000 0.230 333 P C 0.863 178.229 177.300 0.110 0.000 1.158 333 P CA 0.651 63.786 63.100 0.058 0.000 0.769 333 P CB 0.177 31.916 31.700 0.065 0.000 0.807 334 G N -1.632 107.259 108.800 0.153 0.000 3.042 334 G HA2 0.086 4.046 3.960 -0.000 0.000 0.212 334 G HA3 0.086 4.046 3.960 -0.000 0.000 0.212 334 G C 1.126 176.164 174.900 0.229 0.000 1.166 334 G CA 0.107 45.441 45.100 0.390 0.000 0.767 334 G HN 0.249 nan 8.290 nan 0.000 0.546 335 I N -2.180 118.362 120.570 -0.046 0.000 3.873 335 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 335 I C -0.343 175.535 176.117 -0.399 0.000 1.186 335 I CA -0.034 61.118 61.300 -0.246 0.000 1.362 335 I CB 0.854 38.707 38.000 -0.245 0.000 1.432 335 I HN -0.081 nan 8.210 nan 0.000 0.454 336 Y N 3.739 123.923 120.300 -0.193 0.000 2.805 336 Y HA 0.356 4.906 4.550 -0.000 0.000 0.339 336 Y C -2.362 173.535 175.900 -0.005 0.000 1.012 336 Y CA -2.759 55.282 58.100 -0.099 0.000 1.262 336 Y CB 0.493 38.919 38.460 -0.057 0.000 1.100 336 Y HN -0.054 nan 8.280 nan 0.000 0.559 337 P HA 0.145 nan 4.420 nan 0.000 0.275 337 P C -2.580 174.837 177.300 0.195 0.000 1.228 337 P CA -1.398 61.802 63.100 0.167 0.000 0.786 337 P CB 0.955 32.764 31.700 0.181 0.000 0.927 338 P HA 0.060 nan 4.420 nan 0.000 0.272 338 P C 0.713 178.090 177.300 0.128 0.000 1.240 338 P CA -0.198 62.975 63.100 0.122 0.000 0.791 338 P CB 0.422 32.175 31.700 0.087 0.000 0.978 339 A N 1.595 124.479 122.820 0.107 0.000 1.978 339 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 339 A C 1.709 179.348 177.584 0.092 0.000 1.170 339 A CA 2.015 54.111 52.037 0.098 0.000 0.636 339 A CB -1.274 17.770 19.000 0.075 0.000 0.810 339 A HN 0.728 nan 8.150 nan 0.000 0.448 340 D N -0.601 119.849 120.400 0.083 0.000 2.277 340 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 340 D C 1.588 177.943 176.300 0.091 0.000 0.962 340 D CA 1.235 55.282 54.000 0.079 0.000 0.865 340 D CB -0.263 40.575 40.800 0.064 0.000 0.939 340 D HN 0.296 nan 8.370 nan 0.000 0.510 341 V N 0.784 120.760 119.914 0.104 0.000 2.725 341 V HA -0.034 4.086 4.120 -0.000 0.000 0.247 341 V C 2.615 178.794 176.094 0.141 0.000 1.058 341 V CA 0.675 63.044 62.300 0.115 0.000 1.080 341 V CB -0.417 31.476 31.823 0.117 0.000 0.713 341 V HN 0.073 nan 8.190 nan 0.000 0.465 342 R N 0.248 120.842 120.500 0.157 0.000 2.189 342 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 342 R C 2.311 178.695 176.300 0.141 0.000 1.092 342 R CA 1.224 57.429 56.100 0.174 0.000 0.989 342 R CB -0.350 30.053 30.300 0.172 0.000 0.876 342 R HN 0.530 nan 8.270 nan 0.000 0.457 343 A N 1.974 124.867 122.820 0.122 0.000 1.969 343 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 343 A C 1.467 179.130 177.584 0.133 0.000 1.169 343 A CA 1.193 53.298 52.037 0.113 0.000 0.635 343 A CB -0.124 18.932 19.000 0.093 0.000 0.810 343 A HN 0.323 nan 8.150 nan 0.000 0.445 344 K N -0.101 120.384 120.400 0.143 0.000 2.684 344 K HA 0.496 4.816 4.320 -0.000 0.000 0.215 344 K C -0.523 176.204 176.600 0.211 0.000 1.073 344 K CA -0.221 56.169 56.287 0.172 0.000 1.197 344 K CB -0.178 32.416 32.500 0.156 0.000 0.955 344 K HN 0.342 nan 8.250 nan 0.000 0.473 345 L N 1.484 122.821 121.223 0.191 0.000 2.330 345 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 345 L C -0.455 176.545 176.870 0.217 0.000 1.013 345 L CA -1.512 53.411 54.840 0.138 0.000 0.816 345 L CB 0.987 43.114 42.059 0.113 0.000 1.287 345 L HN 0.131 nan 8.230 nan 0.000 0.435 346 F N -1.067 118.996 119.950 0.188 0.000 2.620 346 F HA 0.855 5.382 4.527 -0.000 0.000 0.320 346 F C -0.227 175.700 175.800 0.210 0.000 1.069 346 F CA -0.838 57.270 58.000 0.180 0.000 0.953 346 F CB 1.431 40.523 39.000 0.153 0.000 1.322 346 F HN 0.400 nan 8.300 nan 0.000 0.479 347 T N -0.073 114.766 114.554 0.474 0.000 2.912 347 T HA 0.642 4.992 4.350 -0.000 0.000 0.288 347 T C -0.553 174.419 174.700 0.454 0.000 1.030 347 T CA -0.904 61.449 62.100 0.422 0.000 1.020 347 T CB 1.638 70.783 68.868 0.462 0.000 1.056 347 T HN 0.809 nan 8.240 nan 0.000 0.480 348 L N 1.370 122.832 121.223 0.397 0.000 2.417 348 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 348 L C 0.425 177.480 176.870 0.309 0.000 1.158 348 L CA -0.537 54.496 54.840 0.321 0.000 0.819 348 L CB 0.893 43.100 42.059 0.246 0.000 1.112 348 L HN 0.657 nan 8.230 nan 0.000 0.458 349 K N 0.790 121.319 120.400 0.215 0.000 2.208 349 K HA 0.453 4.773 4.320 -0.000 0.000 0.247 349 K C -1.058 175.598 176.600 0.094 0.000 0.953 349 K CA -0.592 55.800 56.287 0.175 0.000 0.837 349 K CB 2.042 34.616 32.500 0.123 0.000 1.131 349 K HN 0.200 nan 8.250 nan 0.000 0.431 350 V N 4.313 124.273 119.914 0.077 0.000 2.555 350 V HA 0.102 4.222 4.120 -0.000 0.000 0.286 350 V C 0.044 176.131 176.094 -0.011 0.000 1.044 350 V CA -0.284 62.017 62.300 0.002 0.000 1.026 350 V CB 1.062 32.895 31.823 0.017 0.000 0.981 350 V HN 0.640 nan 8.190 nan 0.000 0.480 351 Q N 2.979 122.748 119.800 -0.051 0.000 2.215 351 Q HA 0.317 4.657 4.340 -0.000 0.000 0.256 351 Q C -0.185 175.774 176.000 -0.070 0.000 0.972 351 Q CA -0.628 55.140 55.803 -0.060 0.000 0.889 351 Q CB 1.785 30.463 28.738 -0.101 0.000 1.281 351 Q HN 0.929 nan 8.270 nan 0.000 0.456 352 D N 0.783 121.143 120.400 -0.067 0.000 2.357 352 D HA 0.054 4.694 4.640 -0.000 0.000 0.242 352 D C -1.789 174.462 176.300 -0.083 0.000 1.153 352 D CA -1.366 52.596 54.000 -0.062 0.000 0.918 352 D CB 1.154 41.924 40.800 -0.050 0.000 1.181 352 D HN 0.079 nan 8.370 nan 0.000 0.435 353 P HA -0.168 nan 4.420 nan 0.000 0.218 353 P C 1.342 178.588 177.300 -0.089 0.000 1.146 353 P CA 1.537 64.593 63.100 -0.074 0.000 0.813 353 P CB 0.078 31.746 31.700 -0.054 0.000 0.778 354 K N -0.209 120.138 120.400 -0.090 0.000 2.001 354 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 354 K C 1.939 178.444 176.600 -0.158 0.000 1.048 354 K CA 1.243 57.470 56.287 -0.100 0.000 0.932 354 K CB -0.395 32.056 32.500 -0.081 0.000 0.715 354 K HN -0.055 nan 8.250 nan 0.000 0.437 355 I N 2.125 122.572 120.570 -0.204 0.000 2.264 355 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 355 I C 1.780 177.674 176.117 -0.371 0.000 1.111 355 I CA 1.449 62.528 61.300 -0.368 0.000 1.382 355 I CB -1.127 36.647 38.000 -0.376 0.000 1.060 355 I HN 0.264 nan 8.210 nan 0.000 0.418 356 D N 0.621 120.881 120.400 -0.233 0.000 2.087 356 D HA -0.194 4.446 4.640 -0.000 0.000 0.192 356 D C 2.343 178.554 176.300 -0.149 0.000 0.993 356 D CA 1.195 55.090 54.000 -0.177 0.000 0.828 356 D CB -0.249 40.483 40.800 -0.114 0.000 0.968 356 D HN 0.183 nan 8.370 nan 0.000 0.448 357 R N 0.383 120.812 120.500 -0.120 0.000 2.083 357 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 357 R C 2.311 178.553 176.300 -0.097 0.000 1.137 357 R CA 1.092 57.142 56.100 -0.083 0.000 0.951 357 R CB -0.441 29.818 30.300 -0.067 0.000 0.851 357 R HN 0.054 nan 8.270 nan 0.000 0.434 358 V N 1.206 121.030 119.914 -0.149 0.000 2.255 358 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 358 V C 2.639 178.623 176.094 -0.183 0.000 1.051 358 V CA 2.291 64.498 62.300 -0.156 0.000 1.018 358 V CB -0.714 30.980 31.823 -0.215 0.000 0.641 358 V HN 0.443 nan 8.190 nan 0.000 0.445 359 R N -0.141 120.161 120.500 -0.330 0.000 2.083 359 R HA -0.199 4.140 4.340 -0.000 0.000 0.237 359 R C 2.265 178.529 176.300 -0.060 0.000 1.137 359 R CA 2.361 58.224 56.100 -0.395 0.000 0.951 359 R CB -0.622 29.394 30.300 -0.473 0.000 0.851 359 R HN 0.596 nan 8.270 nan 0.000 0.434 360 T N 0.458 115.010 114.554 -0.003 0.000 2.777 360 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 360 T C 1.855 176.649 174.700 0.156 0.000 1.040 360 T CA 1.376 63.547 62.100 0.119 0.000 1.141 360 T CB -0.249 68.657 68.868 0.062 0.000 0.868 360 T HN 0.339 nan 8.240 nan 0.000 0.444 361 R N 0.858 121.403 120.500 0.075 0.000 2.073 361 R HA -0.014 4.326 4.340 -0.000 0.000 0.234 361 R C 2.727 179.095 176.300 0.114 0.000 1.134 361 R CA 1.362 57.504 56.100 0.069 0.000 0.952 361 R CB -0.502 29.812 30.300 0.024 0.000 0.850 361 R HN 0.378 nan 8.270 nan 0.000 0.433 362 A N 0.703 123.607 122.820 0.140 0.000 1.940 362 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 362 A C 2.015 179.829 177.584 0.383 0.000 1.176 362 A CA 1.354 53.533 52.037 0.238 0.000 0.631 362 A CB -1.174 17.973 19.000 0.245 0.000 0.814 362 A HN 0.744 nan 8.150 nan 0.000 0.446 363 W N 1.069 122.544 121.300 0.292 0.000 2.388 363 W HA -0.156 4.504 4.660 -0.000 0.000 0.294 363 W C 1.704 178.235 176.519 0.020 0.000 1.212 363 W CA 1.978 59.462 57.345 0.231 0.000 1.271 363 W CB -0.331 29.306 29.460 0.294 0.000 1.126 363 W HN 0.408 nan 8.180 nan 0.000 0.535 364 T N 0.523 115.124 114.554 0.078 0.000 2.867 364 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 364 T C 1.745 176.356 174.700 -0.150 0.000 1.057 364 T CA 1.764 63.816 62.100 -0.080 0.000 1.136 364 T CB -0.296 68.577 68.868 0.008 0.000 0.874 364 T HN 0.172 nan 8.240 nan 0.000 0.466 365 K N 0.951 121.306 120.400 -0.074 0.000 1.985 365 K HA -0.080 4.240 4.320 -0.000 0.000 0.210 365 K C 2.247 178.747 176.600 -0.166 0.000 1.047 365 K CA 1.122 57.361 56.287 -0.079 0.000 0.932 365 K CB -0.439 32.056 32.500 -0.008 0.000 0.716 365 K HN 0.097 nan 8.250 nan 0.000 0.439 366 V N 1.835 121.625 119.914 -0.207 0.000 2.282 366 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 366 V C 2.314 178.075 176.094 -0.555 0.000 1.057 366 V CA 2.068 64.169 62.300 -0.332 0.000 1.032 366 V CB -0.441 31.143 31.823 -0.397 0.000 0.645 366 V HN 0.381 nan 8.190 nan 0.000 0.447 367 K N -0.187 119.706 120.400 -0.845 0.000 2.001 367 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 367 K C 2.437 178.755 176.600 -0.471 0.000 1.048 367 K CA 1.695 57.384 56.287 -0.997 0.000 0.932 367 K CB -0.375 31.486 32.500 -1.065 0.000 0.715 367 K HN 0.394 nan 8.250 nan 0.000 0.437 368 S N -0.137 115.373 115.700 -0.317 0.000 2.380 368 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 368 S C 0.934 175.458 174.600 -0.126 0.000 1.043 368 S CA 1.152 59.248 58.200 -0.174 0.000 1.038 368 S CB -0.116 63.008 63.200 -0.126 0.000 0.872 368 S HN 0.610 nan 8.310 nan 0.000 0.456 369 G N 0.000 108.719 108.800 -0.135 0.000 5.446 369 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 369 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 369 G CA 0.000 45.047 45.100 -0.087 0.000 0.502 369 G HN 0.000 nan 8.290 nan 0.000 0.925