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 3b9t_1_D DATA FIRST_RESID 64 DATA SEQUENCE GLTSGHATHY YIPASDKTVS WGFFSKSLKP VVELESGDFA TIETLTHHSN DATA SEQUENCE DDASLXVKGD PGAESVFYWD SKRKNVDRRG XGPXDHKLGA GGGXGVHILT DATA SEQUENCE GPVAIKGAEP GDVLEVRIVD VALRPSANPE FKGKTFGSNV AANWGFHYNE DATA SEQUENCE LIEEPKKREV VTIYELDATG ERNWARAFYN YRWTPQKDPF GVVHPIVDYP DATA SEQUENCE GVPVDHSTIS KNYNVLKNIR VPVRPHFGTX GLAPKEADLV NSVPPSHFGG DATA SEQUENCE NIDNWRIGKG ATXYYPVSVA GGLFSVGDPH ASQGDSEXCG TAIECSLTGT DATA SEQUENCE FQFILHKKAD LPGTPLADLQ YPLLETQDEW VLHGFSYANY LAELGPDAQN DATA SEQUENCE SIFSKSSLDL ALKDAFRKXR HFLXQTQNLT EDEAVSLXSI GVDFGITQVV DATA SEQUENCE DGNWGVHAVV KKGIFPGR 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 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 64 G C 0.000 174.908 174.900 0.013 0.000 0.946 64 G CA 0.000 45.110 45.100 0.016 0.000 0.502 65 L N 0.709 121.938 121.223 0.010 0.000 2.766 65 L HA 0.343 4.683 4.340 -0.000 0.000 0.242 65 L C 1.442 178.315 176.870 0.005 0.000 1.136 65 L CA 0.559 55.403 54.840 0.007 0.000 0.933 65 L CB 0.337 42.400 42.059 0.007 0.000 1.241 65 L HN 0.848 nan 8.230 nan 0.000 0.522 66 T N -4.446 110.112 114.554 0.005 0.000 2.924 66 T HA 0.605 4.955 4.350 -0.000 0.000 0.291 66 T C 0.320 175.019 174.700 -0.001 0.000 1.045 66 T CA -0.648 61.453 62.100 0.002 0.000 1.015 66 T CB 1.609 70.480 68.868 0.004 0.000 1.103 66 T HN -0.104 nan 8.240 nan 0.000 0.496 67 S N 0.308 116.002 115.700 -0.011 0.000 2.576 67 S HA 0.626 5.096 4.470 -0.000 0.000 0.272 67 S C 0.759 175.345 174.600 -0.022 0.000 1.352 67 S CA 0.051 58.235 58.200 -0.027 0.000 1.021 67 S CB 0.417 63.589 63.200 -0.047 0.000 0.887 67 S HN 1.203 nan 8.310 nan 0.000 0.542 68 G N 0.488 109.262 108.800 -0.043 0.000 2.664 68 G HA2 0.426 4.386 3.960 -0.000 0.000 0.303 68 G HA3 0.426 4.386 3.960 -0.000 0.000 0.303 68 G C -1.825 173.013 174.900 -0.105 0.000 1.243 68 G CA -0.714 44.380 45.100 -0.010 0.000 0.826 68 G HN 0.670 nan 8.290 nan 0.000 0.498 69 H N 0.033 119.105 119.070 0.003 0.000 2.457 69 H HA 0.634 5.190 4.556 0.000 0.000 0.335 69 H C 0.176 175.515 175.328 0.018 0.000 1.115 69 H CA 0.058 56.106 56.048 0.001 0.000 1.219 69 H CB 1.901 31.657 29.762 -0.009 0.000 1.471 69 H HN 0.692 nan 8.280 nan 0.000 0.491 70 A N 2.558 125.449 122.820 0.118 0.000 2.302 70 A HA 0.317 4.636 4.320 -0.000 0.000 0.285 70 A C 0.213 177.886 177.584 0.147 0.000 1.105 70 A CA -0.538 51.580 52.037 0.135 0.000 0.816 70 A CB 0.388 19.467 19.000 0.132 0.000 1.067 70 A HN 0.668 nan 8.150 nan 0.000 0.489 71 T N 1.588 116.230 114.554 0.146 0.000 2.761 71 T HA 0.380 4.730 4.350 -0.000 0.000 0.296 71 T C -0.403 174.402 174.700 0.175 0.000 0.934 71 T CA 0.734 62.876 62.100 0.071 0.000 1.091 71 T CB -0.273 68.631 68.868 0.059 0.000 0.896 71 T HN 0.656 nan 8.240 nan 0.000 0.515 72 H N 2.607 121.641 119.070 -0.060 0.000 3.239 72 H HA 0.335 4.891 4.556 -0.000 0.000 0.320 72 H C -1.218 174.102 175.328 -0.013 0.000 1.074 72 H CA -0.829 55.270 56.048 0.085 0.000 1.553 72 H CB 0.366 30.172 29.762 0.072 0.000 1.752 72 H HN 0.560 nan 8.280 nan 0.000 0.513 73 Y N 2.825 123.355 120.300 0.385 0.000 2.326 73 Y HA 0.103 4.653 4.550 -0.000 0.000 0.333 73 Y C -0.445 175.681 175.900 0.376 0.000 1.240 73 Y CA -0.026 58.250 58.100 0.292 0.000 1.365 73 Y CB 0.626 39.180 38.460 0.156 0.000 1.289 73 Y HN 0.562 nan 8.280 nan 0.000 0.548 74 Y N 3.465 123.965 120.300 0.333 0.000 2.328 74 Y HA 0.535 5.085 4.550 -0.000 0.000 0.333 74 Y C -1.032 174.990 175.900 0.203 0.000 0.958 74 Y CA -1.248 56.999 58.100 0.245 0.000 1.167 74 Y CB 0.587 39.132 38.460 0.141 0.000 1.151 74 Y HN 0.435 nan 8.280 nan 0.000 0.470 75 I N 9.635 130.179 120.570 -0.042 0.000 2.371 75 I HA 0.334 4.504 4.170 -0.000 0.000 0.282 75 I C -2.330 173.788 176.117 0.003 0.000 1.031 75 I CA -2.124 59.200 61.300 0.041 0.000 1.180 75 I CB 1.082 39.086 38.000 0.006 0.000 1.336 75 I HN 0.427 nan 8.210 nan 0.000 0.467 76 P HA 0.179 nan 4.420 nan 0.000 0.274 76 P C -0.589 176.775 177.300 0.107 0.000 1.246 76 P CA -0.461 62.775 63.100 0.228 0.000 0.795 76 P CB 1.002 32.864 31.700 0.271 0.000 1.006 77 A N 1.492 124.371 122.820 0.099 0.000 2.302 77 A HA 0.563 4.883 4.320 -0.000 0.000 0.295 77 A C 0.449 178.071 177.584 0.063 0.000 1.235 77 A CA 0.084 52.154 52.037 0.055 0.000 0.876 77 A CB -0.606 18.429 19.000 0.059 0.000 1.133 77 A HN 0.666 nan 8.150 nan 0.000 0.533 78 S N 0.946 116.667 115.700 0.034 0.000 2.688 78 S HA 0.460 4.930 4.470 -0.000 0.000 0.275 78 S C 0.248 174.857 174.600 0.014 0.000 1.175 78 S CA 0.041 58.266 58.200 0.043 0.000 0.818 78 S CB 0.824 64.056 63.200 0.054 0.000 1.157 78 S HN 0.657 nan 8.310 nan 0.000 0.482 79 D N 0.451 120.869 120.400 0.030 0.000 2.309 79 D HA -0.070 4.570 4.640 -0.000 0.000 0.212 79 D C 0.965 177.272 176.300 0.011 0.000 0.968 79 D CA 0.819 54.833 54.000 0.024 0.000 0.882 79 D CB -0.134 40.691 40.800 0.042 0.000 0.918 79 D HN 0.386 nan 8.370 nan 0.000 0.503 80 K N -0.121 120.285 120.400 0.010 0.000 2.379 80 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 80 K C 1.548 178.141 176.600 -0.012 0.000 1.031 80 K CA 0.867 57.156 56.287 0.004 0.000 1.037 80 K CB 0.350 32.858 32.500 0.014 0.000 0.824 80 K HN 0.441 nan 8.250 nan 0.000 0.516 81 T N -2.268 112.272 114.554 -0.022 0.000 3.091 81 T HA 0.215 4.565 4.350 -0.000 0.000 0.277 81 T C 0.507 175.153 174.700 -0.090 0.000 0.996 81 T CA -0.408 61.666 62.100 -0.044 0.000 0.897 81 T CB -0.218 68.640 68.868 -0.018 0.000 1.109 81 T HN -0.096 nan 8.240 nan 0.000 0.534 82 V N -1.811 118.041 119.914 -0.103 0.000 2.914 82 V HA 0.913 5.033 4.120 -0.000 0.000 0.314 82 V C -0.867 175.123 176.094 -0.175 0.000 1.084 82 V CA -0.857 61.341 62.300 -0.170 0.000 0.963 82 V CB 2.078 33.781 31.823 -0.200 0.000 1.025 82 V HN 0.149 nan 8.190 nan 0.000 0.432 83 S N 2.636 118.162 115.700 -0.289 0.000 2.503 83 S HA 0.593 5.063 4.470 -0.000 0.000 0.301 83 S C -1.508 172.908 174.600 -0.307 0.000 1.087 83 S CA -0.367 57.628 58.200 -0.343 0.000 1.042 83 S CB 1.567 64.316 63.200 -0.752 0.000 1.043 83 S HN 0.900 nan 8.310 nan 0.000 0.489 84 W N 2.302 123.442 121.300 -0.268 0.000 2.294 84 W HA 0.514 5.174 4.660 0.000 0.000 0.314 84 W C 0.808 177.264 176.519 -0.104 0.000 1.044 84 W CA -0.606 56.612 57.345 -0.211 0.000 1.284 84 W CB 0.460 29.808 29.460 -0.187 0.000 1.231 84 W HN 1.032 nan 8.180 nan 0.000 0.419 85 G N 4.501 113.417 108.800 0.194 0.000 2.157 85 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.239 85 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.239 85 G C -0.719 174.306 174.900 0.208 0.000 0.982 85 G CA 0.215 45.409 45.100 0.156 0.000 0.650 85 G HN 0.942 nan 8.290 nan 0.000 0.527 86 F N -2.102 117.792 119.950 -0.093 0.000 2.678 86 F HA 0.804 5.331 4.527 0.000 0.000 0.308 86 F C -0.965 174.693 175.800 -0.237 0.000 1.118 86 F CA -3.091 54.862 58.000 -0.077 0.000 0.959 86 F CB 0.548 39.529 39.000 -0.032 0.000 1.305 86 F HN -0.053 nan 8.300 nan 0.000 0.443 87 F N 1.426 121.350 119.950 -0.043 0.000 2.397 87 F HA 0.710 5.237 4.527 -0.000 0.000 0.331 87 F C 0.436 176.254 175.800 0.031 0.000 1.090 87 F CA -0.551 57.349 58.000 -0.166 0.000 1.065 87 F CB 1.965 40.795 39.000 -0.283 0.000 1.184 87 F HN 0.704 nan 8.300 nan 0.000 0.499 88 S N 1.301 117.097 115.700 0.160 0.000 2.592 88 S HA 0.214 4.684 4.470 -0.000 0.000 0.275 88 S C 0.202 174.830 174.600 0.046 0.000 1.169 88 S CA -0.946 57.342 58.200 0.147 0.000 0.958 88 S CB 0.947 64.317 63.200 0.283 0.000 1.095 88 S HN 0.745 nan 8.310 nan 0.000 0.471 89 K N 1.863 122.264 120.400 0.002 0.000 2.442 89 K HA -0.011 4.309 4.320 -0.000 0.000 0.198 89 K C 1.170 177.766 176.600 -0.008 0.000 1.042 89 K CA 1.711 57.986 56.287 -0.022 0.000 0.958 89 K CB -0.242 32.235 32.500 -0.040 0.000 0.766 89 K HN 0.469 nan 8.250 nan 0.000 0.474 90 S N 0.428 116.135 115.700 0.012 0.000 2.556 90 S HA 0.185 4.655 4.470 -0.000 0.000 0.216 90 S C 0.616 175.226 174.600 0.017 0.000 0.970 90 S CA -0.676 57.529 58.200 0.009 0.000 0.912 90 S CB -0.220 62.984 63.200 0.007 0.000 0.790 90 S HN 0.158 nan 8.310 nan 0.000 0.504 91 L N 2.662 123.901 121.223 0.027 0.000 2.410 91 L HA 0.251 4.591 4.340 -0.000 0.000 0.273 91 L C 0.580 177.439 176.870 -0.017 0.000 1.152 91 L CA -0.320 54.530 54.840 0.018 0.000 0.855 91 L CB 0.640 42.699 42.059 -0.000 0.000 1.129 91 L HN 0.215 nan 8.230 nan 0.000 0.463 92 K N 6.078 126.467 120.400 -0.018 0.000 2.412 92 K HA 0.163 4.483 4.320 -0.000 0.000 0.281 92 K C -2.175 174.392 176.600 -0.055 0.000 1.027 92 K CA -1.280 54.987 56.287 -0.033 0.000 0.989 92 K CB 0.630 33.114 32.500 -0.026 0.000 0.935 92 K HN 0.231 nan 8.250 nan 0.000 0.475 93 P HA -0.046 nan 4.420 nan 0.000 0.271 93 P C 0.584 177.825 177.300 -0.099 0.000 1.218 93 P CA -0.269 62.773 63.100 -0.097 0.000 0.780 93 P CB 0.957 32.589 31.700 -0.114 0.000 0.901 94 V N 1.916 121.762 119.914 -0.114 0.000 2.453 94 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 94 V C 1.187 177.197 176.094 -0.140 0.000 1.048 94 V CA 1.687 63.925 62.300 -0.103 0.000 1.049 94 V CB -0.358 31.407 31.823 -0.097 0.000 0.672 94 V HN 0.567 nan 8.190 nan 0.000 0.457 95 V N -2.501 117.282 119.914 -0.217 0.000 3.012 95 V HA 0.630 4.750 4.120 -0.000 0.000 0.307 95 V C -1.004 174.872 176.094 -0.362 0.000 1.166 95 V CA -0.989 61.092 62.300 -0.365 0.000 0.974 95 V CB 2.340 33.807 31.823 -0.594 0.000 1.040 95 V HN 0.225 nan 8.190 nan 0.000 0.428 96 E N 2.588 122.572 120.200 -0.361 0.000 2.165 96 E HA 0.695 5.045 4.350 -0.000 0.000 0.266 96 E C -1.391 175.043 176.600 -0.278 0.000 0.889 96 E CA -0.756 55.485 56.400 -0.265 0.000 0.756 96 E CB 1.849 31.463 29.700 -0.144 0.000 1.131 96 E HN 0.800 nan 8.360 nan 0.000 0.411 97 L N 0.968 122.043 121.223 -0.246 0.000 2.235 97 L HA 0.672 5.012 4.340 -0.000 0.000 0.260 97 L C -0.399 176.441 176.870 -0.049 0.000 1.025 97 L CA -0.821 53.971 54.840 -0.080 0.000 0.836 97 L CB 0.864 42.893 42.059 -0.049 0.000 1.395 97 L HN 0.365 nan 8.230 nan 0.000 0.443 98 E N -0.673 119.540 120.200 0.020 0.000 2.221 98 E HA 0.387 4.737 4.350 -0.000 0.000 0.268 98 E C -0.997 175.606 176.600 0.005 0.000 0.933 98 E CA -1.045 55.361 56.400 0.009 0.000 0.809 98 E CB 1.925 31.646 29.700 0.034 0.000 1.190 98 E HN 0.651 nan 8.360 nan 0.000 0.406 99 S N 0.313 116.006 115.700 -0.012 0.000 2.575 99 S HA 0.181 4.651 4.470 -0.000 0.000 0.295 99 S C 1.072 175.658 174.600 -0.024 0.000 1.267 99 S CA 1.370 59.555 58.200 -0.025 0.000 1.074 99 S CB -0.335 62.835 63.200 -0.050 0.000 0.829 99 S HN 0.820 nan 8.310 nan 0.000 0.497 100 G N 4.334 113.104 108.800 -0.051 0.000 2.232 100 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 100 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 100 G C -0.220 174.622 174.900 -0.097 0.000 0.996 100 G CA 0.071 45.124 45.100 -0.078 0.000 0.626 100 G HN 0.687 nan 8.290 nan 0.000 0.509 101 D N 0.333 120.732 120.400 -0.002 0.000 2.357 101 D HA 0.578 5.218 4.640 -0.000 0.000 0.242 101 D C 0.360 176.655 176.300 -0.009 0.000 1.153 101 D CA 0.224 54.283 54.000 0.100 0.000 0.918 101 D CB 0.436 41.348 40.800 0.187 0.000 1.181 101 D HN 0.097 nan 8.370 nan 0.000 0.435 102 F N 0.060 120.042 119.950 0.054 0.000 2.483 102 F HA 0.631 5.158 4.527 -0.000 0.000 0.329 102 F C 0.530 176.327 175.800 -0.005 0.000 1.064 102 F CA -0.805 57.128 58.000 -0.113 0.000 0.986 102 F CB 1.416 40.053 39.000 -0.605 0.000 1.218 102 F HN 0.232 nan 8.300 nan 0.000 0.484 103 A N 0.602 123.578 122.820 0.260 0.000 2.455 103 A HA 0.683 5.003 4.320 -0.000 0.000 0.300 103 A C -1.090 176.703 177.584 0.350 0.000 1.040 103 A CA -0.656 51.586 52.037 0.341 0.000 0.697 103 A CB 1.086 20.321 19.000 0.392 0.000 1.265 103 A HN 0.604 nan 8.150 nan 0.000 0.407 104 T N 2.629 117.406 114.554 0.372 0.000 2.767 104 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 104 T C -0.313 174.339 174.700 -0.079 0.000 0.963 104 T CA 0.232 62.443 62.100 0.184 0.000 1.019 104 T CB -0.035 68.934 68.868 0.169 0.000 0.923 104 T HN 0.412 nan 8.240 nan 0.000 0.468 105 I N 3.064 123.674 120.570 0.068 0.000 2.468 105 I HA 0.290 4.460 4.170 -0.000 0.000 0.285 105 I C 0.224 176.367 176.117 0.044 0.000 1.039 105 I CA -0.803 60.518 61.300 0.035 0.000 1.074 105 I CB 1.999 40.081 38.000 0.137 0.000 1.228 105 I HN 0.515 nan 8.210 nan 0.000 0.436 106 E N 4.311 124.494 120.200 -0.028 0.000 2.338 106 E HA 0.337 4.687 4.350 -0.000 0.000 0.272 106 E C -0.169 176.480 176.600 0.081 0.000 1.029 106 E CA -0.189 56.251 56.400 0.066 0.000 0.872 106 E CB 1.344 31.096 29.700 0.087 0.000 1.015 106 E HN 0.632 nan 8.360 nan 0.000 0.417 107 T N 0.230 114.870 114.554 0.143 0.000 2.907 107 T HA 0.642 4.992 4.350 -0.000 0.000 0.292 107 T C -0.580 174.198 174.700 0.130 0.000 1.043 107 T CA -0.905 61.271 62.100 0.126 0.000 1.003 107 T CB 0.813 69.813 68.868 0.219 0.000 1.084 107 T HN 0.252 nan 8.240 nan 0.000 0.483 108 L N 1.609 122.884 121.223 0.088 0.000 2.362 108 L HA 0.574 4.914 4.340 -0.000 0.000 0.271 108 L C 0.572 177.529 176.870 0.146 0.000 1.002 108 L CA -1.059 53.850 54.840 0.116 0.000 0.818 108 L CB 2.347 44.474 42.059 0.114 0.000 1.298 108 L HN 0.845 nan 8.230 nan 0.000 0.420 109 T N 0.357 115.021 114.554 0.183 0.000 2.884 109 T HA 0.086 4.436 4.350 -0.000 0.000 0.298 109 T C 1.250 176.120 174.700 0.282 0.000 0.998 109 T CA -0.357 61.875 62.100 0.221 0.000 1.124 109 T CB 0.306 69.269 68.868 0.157 0.000 0.931 109 T HN 0.687 nan 8.240 nan 0.000 0.531 110 H N 3.882 123.074 119.070 0.204 0.000 2.563 110 H HA 0.029 4.585 4.556 -0.000 0.000 0.272 110 H C 0.886 176.366 175.328 0.254 0.000 1.005 110 H CA 0.682 56.860 56.048 0.218 0.000 1.171 110 H CB -0.187 29.633 29.762 0.096 0.000 1.351 110 H HN 0.709 nan 8.280 nan 0.000 0.602 111 H N 0.627 119.689 119.070 -0.013 0.000 2.517 111 H HA 0.216 4.772 4.556 -0.000 0.000 0.282 111 H C 1.149 176.517 175.328 0.068 0.000 1.023 111 H CA 0.234 56.314 56.048 0.054 0.000 1.169 111 H CB 0.670 30.393 29.762 -0.066 0.000 1.454 111 H HN 0.329 nan 8.280 nan 0.000 0.556 112 S N 0.884 116.607 115.700 0.038 0.000 2.399 112 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 112 S C 1.821 176.282 174.600 -0.232 0.000 1.022 112 S CA 0.747 58.816 58.200 -0.219 0.000 0.983 112 S CB 0.047 62.874 63.200 -0.622 0.000 0.803 112 S HN 0.427 nan 8.310 nan 0.000 0.480 113 N N 1.332 119.928 118.700 -0.174 0.000 2.521 113 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 113 N C 0.515 176.153 175.510 0.213 0.000 1.146 113 N CA 0.256 53.328 53.050 0.036 0.000 0.893 113 N CB -0.204 38.423 38.487 0.233 0.000 0.975 113 N HN 0.277 nan 8.380 nan 0.000 0.451 114 D N -0.259 120.304 120.400 0.272 0.000 2.219 114 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 114 D C -0.092 176.475 176.300 0.445 0.000 0.970 114 D CA 1.209 55.454 54.000 0.408 0.000 0.851 114 D CB 0.239 41.270 40.800 0.384 0.000 0.943 114 D HN 0.144 nan 8.370 nan 0.000 0.488 115 D N -1.074 119.484 120.400 0.262 0.000 2.411 115 D HA 0.281 4.921 4.640 -0.000 0.000 0.239 115 D C 0.626 176.912 176.300 -0.023 0.000 1.307 115 D CA -0.338 53.755 54.000 0.156 0.000 0.930 115 D CB 0.718 41.627 40.800 0.183 0.000 1.395 115 D HN -0.109 nan 8.370 nan 0.000 0.536 116 A N 1.792 124.573 122.820 -0.064 0.000 1.978 116 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 116 A C 2.122 179.655 177.584 -0.085 0.000 1.170 116 A CA 2.127 54.113 52.037 -0.086 0.000 0.636 116 A CB -0.382 18.579 19.000 -0.065 0.000 0.810 116 A HN 0.562 nan 8.150 nan 0.000 0.448 117 S N -0.804 114.819 115.700 -0.129 0.000 2.419 117 S HA 0.021 4.491 4.470 -0.000 0.000 0.235 117 S C 0.886 175.454 174.600 -0.053 0.000 1.019 117 S CA 0.775 58.925 58.200 -0.084 0.000 0.982 117 S CB -0.606 62.527 63.200 -0.111 0.000 0.789 117 S HN 0.411 nan 8.310 nan 0.000 0.490 121 K N 1.717 122.131 120.400 0.024 0.000 2.472 121 K HA 0.347 4.667 4.320 -0.000 0.000 0.280 121 K C 1.115 177.754 176.600 0.066 0.000 1.028 121 K CA 1.413 57.728 56.287 0.047 0.000 1.045 121 K CB 0.298 32.816 32.500 0.029 0.000 0.902 121 K HN 1.042 nan 8.250 nan 0.000 0.478 122 G N 3.140 111.985 108.800 0.075 0.000 2.199 122 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 122 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 122 G C -0.286 174.664 174.900 0.084 0.000 0.982 122 G CA 0.302 45.448 45.100 0.077 0.000 0.632 122 G HN 0.762 nan 8.290 nan 0.000 0.529 123 D N 0.852 121.307 120.400 0.091 0.000 2.443 123 D HA 0.516 5.156 4.640 -0.000 0.000 0.221 123 D C -0.755 175.611 176.300 0.111 0.000 1.097 123 D CA -2.152 51.907 54.000 0.098 0.000 0.865 123 D CB 1.517 42.376 40.800 0.098 0.000 1.034 123 D HN 0.108 nan 8.370 nan 0.000 0.511 124 P HA -0.029 nan 4.420 nan 0.000 0.217 124 P C 1.336 178.710 177.300 0.123 0.000 1.150 124 P CA 0.937 64.101 63.100 0.107 0.000 0.832 124 P CB 0.296 32.048 31.700 0.086 0.000 0.787 125 G N 0.265 109.139 108.800 0.123 0.000 2.433 125 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 125 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 125 G C 1.688 176.689 174.900 0.167 0.000 1.186 125 G CA 1.019 46.198 45.100 0.131 0.000 0.779 125 G HN 0.321 nan 8.290 nan 0.000 0.543 126 A N 0.835 123.767 122.820 0.187 0.000 1.902 126 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 126 A C 2.152 179.947 177.584 0.352 0.000 1.181 126 A CA 1.946 54.148 52.037 0.275 0.000 0.623 126 A CB -0.449 18.645 19.000 0.157 0.000 0.818 126 A HN 0.457 nan 8.150 nan 0.000 0.443 127 E N 0.219 120.569 120.200 0.250 0.000 2.085 127 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 127 E C 2.371 179.157 176.600 0.310 0.000 0.994 127 E CA 1.607 58.173 56.400 0.277 0.000 0.801 127 E CB -0.215 29.611 29.700 0.211 0.000 0.743 127 E HN 0.813 nan 8.360 nan 0.000 0.453 128 S N 0.233 116.070 115.700 0.228 0.000 2.383 128 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 128 S C 2.147 176.862 174.600 0.192 0.000 1.026 128 S CA 1.041 59.349 58.200 0.180 0.000 0.981 128 S CB -0.283 62.985 63.200 0.113 0.000 0.818 128 S HN 0.065 nan 8.310 nan 0.000 0.472 129 V N 0.114 120.145 119.914 0.194 0.000 2.535 129 V HA 0.125 4.244 4.120 -0.000 0.000 0.246 129 V C 1.922 178.067 176.094 0.085 0.000 1.045 129 V CA 1.303 63.647 62.300 0.074 0.000 1.058 129 V CB -0.821 30.942 31.823 -0.100 0.000 0.689 129 V HN 0.486 nan 8.190 nan 0.000 0.461 130 F N -1.654 118.453 119.950 0.260 0.000 2.789 130 F HA 0.219 4.746 4.527 -0.000 0.000 0.300 130 F C 0.996 176.986 175.800 0.317 0.000 1.132 130 F CA -0.771 57.428 58.000 0.332 0.000 1.404 130 F CB -0.372 38.787 39.000 0.265 0.000 1.114 130 F HN 0.081 nan 8.300 nan 0.000 0.584 131 Y N 1.091 121.578 120.300 0.312 0.000 2.865 131 Y HA -0.061 4.489 4.550 -0.000 0.000 0.338 131 Y C -0.431 175.640 175.900 0.284 0.000 1.269 131 Y CA -0.101 58.156 58.100 0.260 0.000 1.585 131 Y CB 0.027 38.596 38.460 0.181 0.000 1.224 131 Y HN 0.104 nan 8.280 nan 0.000 0.554 132 W N 9.078 130.140 121.300 -0.396 0.000 3.089 132 W HA 0.251 4.910 4.660 -0.000 0.000 0.333 132 W C -1.797 174.498 176.519 -0.373 0.000 1.053 132 W CA -1.401 55.784 57.345 -0.267 0.000 1.257 132 W CB 0.752 30.097 29.460 -0.192 0.000 1.281 132 W HN 0.718 nan 8.180 nan 0.000 0.427 133 D N 0.734 121.234 120.400 0.167 0.000 2.689 133 D HA 0.396 5.036 4.640 -0.000 0.000 0.255 133 D C 1.078 177.580 176.300 0.337 0.000 1.113 133 D CA -0.011 54.064 54.000 0.124 0.000 1.115 133 D CB 0.652 41.529 40.800 0.128 0.000 1.334 133 D HN 0.025 nan 8.370 nan 0.000 0.621 134 S N -1.204 114.661 115.700 0.274 0.000 2.474 134 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 134 S C 1.134 176.014 174.600 0.466 0.000 0.997 134 S CA 0.674 59.090 58.200 0.359 0.000 0.949 134 S CB -0.414 62.901 63.200 0.192 0.000 0.766 134 S HN 0.493 nan 8.310 nan 0.000 0.517 135 K N 0.699 121.359 120.400 0.433 0.000 2.329 135 K HA 0.203 4.523 4.320 -0.000 0.000 0.198 135 K C 0.846 177.696 176.600 0.416 0.000 1.085 135 K CA 0.256 56.734 56.287 0.319 0.000 0.961 135 K CB 0.359 32.986 32.500 0.212 0.000 0.971 135 K HN 0.560 nan 8.250 nan 0.000 0.502 136 R N 0.863 121.692 120.500 0.548 0.000 2.771 136 R HA 0.414 4.754 4.340 -0.000 0.000 0.274 136 R C -1.597 174.959 176.300 0.428 0.000 0.987 136 R CA -0.897 55.479 56.100 0.459 0.000 0.908 136 R CB 1.591 32.072 30.300 0.301 0.000 1.213 136 R HN -0.257 nan 8.270 nan 0.000 0.468 137 K N 1.441 121.968 120.400 0.213 0.000 2.292 137 K HA 0.303 4.623 4.320 -0.000 0.000 0.257 137 K C -0.030 176.622 176.600 0.088 0.000 0.940 137 K CA -0.942 55.334 56.287 -0.018 0.000 0.811 137 K CB 1.670 33.893 32.500 -0.461 0.000 1.120 137 K HN 0.531 nan 8.250 nan 0.000 0.428 138 N N 0.349 119.150 118.700 0.167 0.000 2.120 138 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 138 N C 0.028 175.575 175.510 0.062 0.000 1.024 138 N CA 0.931 54.045 53.050 0.106 0.000 0.852 138 N CB 0.199 38.764 38.487 0.131 0.000 1.003 138 N HN 0.193 nan 8.380 nan 0.000 0.424 139 V N 1.478 121.422 119.914 0.050 0.000 2.284 139 V HA 0.116 4.236 4.120 -0.000 0.000 0.274 139 V C 0.488 176.537 176.094 -0.076 0.000 1.023 139 V CA -0.552 61.781 62.300 0.056 0.000 0.808 139 V CB 1.388 33.334 31.823 0.205 0.000 1.035 139 V HN -0.011 nan 8.190 nan 0.000 0.445 140 D N 3.387 123.745 120.400 -0.071 0.000 2.146 140 D HA -0.040 4.600 4.640 -0.000 0.000 0.209 140 D C 1.379 177.607 176.300 -0.120 0.000 0.973 140 D CA 0.625 54.547 54.000 -0.130 0.000 0.860 140 D CB 0.313 41.090 40.800 -0.038 0.000 1.015 140 D HN 0.470 nan 8.370 nan 0.000 0.465 141 R N 0.676 121.147 120.500 -0.049 0.000 2.484 141 R HA 0.128 4.468 4.340 -0.000 0.000 0.293 141 R C -0.581 175.667 176.300 -0.086 0.000 1.023 141 R CA 0.229 56.301 56.100 -0.047 0.000 1.037 141 R CB 0.210 30.493 30.300 -0.029 0.000 0.951 141 R HN 0.032 nan 8.270 nan 0.000 0.418 142 R N 3.778 124.147 120.500 -0.218 0.000 2.545 142 R HA 0.366 4.706 4.340 -0.000 0.000 0.289 142 R C -0.664 175.455 176.300 -0.301 0.000 1.327 142 R CA -0.143 55.664 56.100 -0.487 0.000 1.040 142 R CB 1.888 31.440 30.300 -1.246 0.000 1.176 142 R HN 1.024 nan 8.270 nan 0.000 0.518 149 H N 2.678 121.741 119.070 -0.013 0.000 2.972 149 H HA 0.049 4.605 4.556 0.000 0.000 0.343 149 H C 1.643 176.962 175.328 -0.014 0.000 1.054 149 H CA 1.428 57.473 56.048 -0.006 0.000 1.412 149 H CB 1.568 31.337 29.762 0.012 0.000 1.385 149 H HN 0.240 nan 8.280 nan 0.000 0.600 150 K N 4.226 124.506 120.400 -0.200 0.000 2.209 150 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 150 K C 1.776 178.421 176.600 0.075 0.000 1.048 150 K CA 1.164 57.415 56.287 -0.060 0.000 0.940 150 K CB 0.008 32.431 32.500 -0.130 0.000 0.729 150 K HN 0.486 nan 8.250 nan 0.000 0.451 151 L N 0.633 122.040 121.223 0.305 0.000 2.291 151 L HA 0.059 4.399 4.340 -0.000 0.000 0.214 151 L C 0.915 177.659 176.870 -0.209 0.000 1.120 151 L CA 0.635 55.568 54.840 0.155 0.000 0.799 151 L CB -0.388 41.837 42.059 0.276 0.000 0.925 151 L HN 0.611 nan 8.230 nan 0.000 0.446 152 G N -1.184 107.519 108.800 -0.162 0.000 2.335 152 G HA2 0.227 4.187 3.960 -0.000 0.000 0.592 152 G HA3 0.227 4.187 3.960 -0.000 0.000 0.592 152 G C -0.778 174.089 174.900 -0.055 0.000 1.442 152 G CA -0.659 44.218 45.100 -0.372 0.000 0.976 152 G HN 0.163 nan 8.290 nan 0.000 0.652 153 A N -0.142 122.693 122.820 0.026 0.000 2.567 153 A HA 0.600 4.920 4.320 -0.000 0.000 0.240 153 A C 2.001 179.635 177.584 0.083 0.000 1.053 153 A CA 2.504 54.575 52.037 0.058 0.000 0.755 153 A CB -0.157 18.854 19.000 0.017 0.000 0.978 153 A HN 2.972 nan 8.150 nan 0.000 0.507 154 G N 1.304 110.112 108.800 0.015 0.000 2.253 154 G HA2 0.084 4.044 3.960 -0.000 0.000 0.251 154 G HA3 0.084 4.044 3.960 -0.000 0.000 0.251 154 G C 1.816 176.651 174.900 -0.108 0.000 0.998 154 G CA 1.020 46.085 45.100 -0.058 0.000 0.621 154 G HN 2.787 nan 8.290 nan 0.000 0.524 155 G N -0.423 108.315 108.800 -0.104 0.000 2.175 155 G HA2 0.320 4.280 3.960 -0.000 0.000 0.265 155 G HA3 0.320 4.280 3.960 -0.000 0.000 0.265 155 G C 1.864 176.621 174.900 -0.238 0.000 0.979 155 G CA 0.796 45.556 45.100 -0.567 0.000 0.663 155 G HN 2.864 nan 8.290 nan 0.000 0.533 159 V N -1.315 118.382 119.914 -0.361 0.000 3.411 159 V HA 0.430 4.550 4.120 -0.000 0.000 0.287 159 V C 0.236 176.023 176.094 -0.513 0.000 1.543 159 V CA 0.119 62.148 62.300 -0.451 0.000 1.028 159 V CB -0.689 30.774 31.823 -0.598 0.000 0.840 159 V HN 0.620 nan 8.190 nan 0.000 0.435 160 H N 0.869 119.760 119.070 -0.298 0.000 2.467 160 H HA 0.697 5.253 4.556 -0.000 0.000 0.331 160 H C -0.296 174.775 175.328 -0.429 0.000 1.120 160 H CA -0.568 55.177 56.048 -0.504 0.000 1.270 160 H CB 1.600 31.160 29.762 -0.336 0.000 1.466 160 H HN 0.237 nan 8.280 nan 0.000 0.504 161 I N 3.963 124.264 120.570 -0.447 0.000 2.337 161 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 161 I C -0.446 175.464 176.117 -0.345 0.000 1.046 161 I CA 0.064 61.006 61.300 -0.597 0.000 1.324 161 I CB 0.288 37.858 38.000 -0.716 0.000 1.409 161 I HN 0.296 nan 8.210 nan 0.000 0.494 162 L N 6.722 127.712 121.223 -0.388 0.000 2.294 162 L HA 0.372 4.712 4.340 -0.000 0.000 0.283 162 L C -0.027 176.630 176.870 -0.355 0.000 1.015 162 L CA -0.566 54.032 54.840 -0.404 0.000 0.831 162 L CB 1.324 43.019 42.059 -0.607 0.000 1.217 162 L HN 0.524 nan 8.230 nan 0.000 0.420 163 T N 2.350 116.740 114.554 -0.274 0.000 2.814 163 T HA 0.602 4.952 4.350 -0.000 0.000 0.297 163 T C 0.618 175.176 174.700 -0.236 0.000 0.956 163 T CA 0.262 62.235 62.100 -0.211 0.000 1.123 163 T CB 1.378 70.166 68.868 -0.133 0.000 0.902 163 T HN 0.971 nan 8.240 nan 0.000 0.528 164 G N 4.319 112.999 108.800 -0.199 0.000 2.278 164 G HA2 0.188 4.148 3.960 -0.000 0.000 0.265 164 G HA3 0.188 4.148 3.960 -0.000 0.000 0.265 164 G C -3.297 171.491 174.900 -0.187 0.000 1.329 164 G CA -1.192 43.797 45.100 -0.185 0.000 1.017 164 G HN 0.576 nan 8.290 nan 0.000 0.472 165 P HA 0.517 nan 4.420 nan 0.000 0.274 165 P C -0.393 176.828 177.300 -0.133 0.000 1.237 165 P CA -0.415 62.597 63.100 -0.147 0.000 0.793 165 P CB 1.316 32.946 31.700 -0.116 0.000 0.977 166 V N 1.427 121.274 119.914 -0.111 0.000 2.370 166 V HA 0.550 4.670 4.120 -0.000 0.000 0.283 166 V C 0.426 176.395 176.094 -0.207 0.000 1.023 166 V CA -0.705 61.469 62.300 -0.211 0.000 0.857 166 V CB 0.786 32.405 31.823 -0.340 0.000 0.985 166 V HN 0.677 nan 8.190 nan 0.000 0.443 167 A N 5.904 128.593 122.820 -0.218 0.000 2.316 167 A HA 0.855 5.175 4.320 -0.000 0.000 0.284 167 A C -0.705 176.751 177.584 -0.213 0.000 1.115 167 A CA -0.332 51.602 52.037 -0.173 0.000 0.812 167 A CB 0.396 19.316 19.000 -0.132 0.000 1.064 167 A HN 0.686 nan 8.150 nan 0.000 0.489 168 I N 1.521 122.000 120.570 -0.152 0.000 2.382 168 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 168 I C 0.339 176.411 176.117 -0.076 0.000 1.002 168 I CA -0.306 60.914 61.300 -0.134 0.000 1.135 168 I CB 1.754 39.691 38.000 -0.106 0.000 1.288 168 I HN 0.695 nan 8.210 nan 0.000 0.448 169 K N 4.663 125.024 120.400 -0.065 0.000 2.451 169 K HA 0.338 4.658 4.320 -0.000 0.000 0.280 169 K C 1.204 177.789 176.600 -0.025 0.000 1.020 169 K CA 1.155 57.418 56.287 -0.039 0.000 1.008 169 K CB 0.149 32.633 32.500 -0.026 0.000 0.917 169 K HN 0.916 nan 8.250 nan 0.000 0.478 170 G N 2.024 110.813 108.800 -0.019 0.000 2.179 170 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.260 170 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.260 170 G C 0.105 175.002 174.900 -0.004 0.000 0.977 170 G CA 0.131 45.225 45.100 -0.010 0.000 0.641 170 G HN 0.915 nan 8.290 nan 0.000 0.533 171 A N 0.171 122.987 122.820 -0.006 0.000 2.454 171 A HA 0.614 4.934 4.320 -0.000 0.000 0.260 171 A C 0.374 177.964 177.584 0.010 0.000 1.106 171 A CA 0.604 52.646 52.037 0.008 0.000 0.780 171 A CB 0.248 19.253 19.000 0.009 0.000 1.044 171 A HN 0.540 nan 8.150 nan 0.000 0.498 172 E N 2.620 122.832 120.200 0.020 0.000 2.277 172 E HA 0.420 4.769 4.350 -0.000 0.000 0.266 172 E C -2.733 173.885 176.600 0.029 0.000 0.901 172 E CA -2.289 54.122 56.400 0.019 0.000 0.782 172 E CB 1.479 31.189 29.700 0.017 0.000 1.228 172 E HN 0.372 nan 8.360 nan 0.000 0.424 173 P HA -0.037 nan 4.420 nan 0.000 0.262 173 P C 0.528 177.850 177.300 0.037 0.000 1.182 173 P CA 1.172 64.292 63.100 0.033 0.000 0.761 173 P CB 0.382 32.097 31.700 0.025 0.000 0.795 174 G N 1.937 110.765 108.800 0.048 0.000 2.232 174 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.226 174 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.226 174 G C 0.141 175.072 174.900 0.052 0.000 0.996 174 G CA -0.278 44.849 45.100 0.045 0.000 0.626 174 G HN 0.481 nan 8.290 nan 0.000 0.509 175 D N -0.142 120.295 120.400 0.061 0.000 2.398 175 D HA 0.558 5.198 4.640 -0.000 0.000 0.247 175 D C 0.449 176.812 176.300 0.105 0.000 1.227 175 D CA 0.112 54.159 54.000 0.079 0.000 0.980 175 D CB 1.545 42.390 40.800 0.076 0.000 1.106 175 D HN 0.244 nan 8.370 nan 0.000 0.493 176 V N 1.128 121.129 119.914 0.146 0.000 2.656 176 V HA 0.268 4.388 4.120 -0.000 0.000 0.307 176 V C -0.492 175.762 176.094 0.266 0.000 1.051 176 V CA -0.883 61.529 62.300 0.186 0.000 0.893 176 V CB 1.962 33.868 31.823 0.139 0.000 0.999 176 V HN 0.267 nan 8.190 nan 0.000 0.426 177 L N 4.025 125.413 121.223 0.274 0.000 2.275 177 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 177 L C 0.115 177.153 176.870 0.280 0.000 1.046 177 L CA 0.263 55.268 54.840 0.276 0.000 0.805 177 L CB 1.282 43.500 42.059 0.266 0.000 1.193 177 L HN 0.820 nan 8.230 nan 0.000 0.426 178 E N 4.155 124.504 120.200 0.249 0.000 2.227 178 E HA 0.475 4.825 4.350 -0.000 0.000 0.282 178 E C -1.636 174.867 176.600 -0.161 0.000 1.015 178 E CA -0.619 55.767 56.400 -0.024 0.000 0.823 178 E CB 1.193 31.001 29.700 0.180 0.000 1.081 178 E HN 0.498 nan 8.360 nan 0.000 0.396 179 V N 6.059 125.797 119.914 -0.293 0.000 2.409 179 V HA 0.344 4.464 4.120 -0.000 0.000 0.290 179 V C -0.292 175.615 176.094 -0.312 0.000 1.017 179 V CA -0.761 61.309 62.300 -0.382 0.000 0.841 179 V CB 1.294 32.939 31.823 -0.298 0.000 1.003 179 V HN 0.687 nan 8.190 nan 0.000 0.426 180 R N 5.001 125.300 120.500 -0.335 0.000 2.221 180 R HA 0.559 4.899 4.340 -0.000 0.000 0.327 180 R C -0.648 175.556 176.300 -0.161 0.000 1.033 180 R CA -0.381 55.584 56.100 -0.226 0.000 0.887 180 R CB 1.315 31.486 30.300 -0.215 0.000 1.057 180 R HN 0.613 nan 8.270 nan 0.000 0.455 181 I N 4.598 125.114 120.570 -0.091 0.000 2.281 181 I HA 0.004 4.174 4.170 -0.000 0.000 0.293 181 I C 1.522 177.557 176.117 -0.137 0.000 1.085 181 I CA -0.215 61.004 61.300 -0.134 0.000 1.257 181 I CB 1.104 39.119 38.000 0.025 0.000 1.430 181 I HN 0.560 nan 8.210 nan 0.000 0.489 182 V N 0.904 120.715 119.914 -0.172 0.000 3.307 182 V HA 0.315 4.435 4.120 -0.000 0.000 0.253 182 V C 0.273 176.332 176.094 -0.059 0.000 1.149 182 V CA 0.805 63.063 62.300 -0.070 0.000 1.112 182 V CB 0.209 32.039 31.823 0.012 0.000 0.777 182 V HN 0.684 nan 8.190 nan 0.000 0.464 183 D N -1.474 118.864 120.400 -0.104 0.000 2.654 183 D HA 0.632 5.272 4.640 -0.000 0.000 0.231 183 D C -1.618 174.646 176.300 -0.060 0.000 1.239 183 D CA -0.089 53.878 54.000 -0.055 0.000 0.790 183 D CB 2.695 43.483 40.800 -0.020 0.000 1.480 183 D HN 0.006 nan 8.370 nan 0.000 0.442 184 V N 0.667 120.575 119.914 -0.010 0.000 2.808 184 V HA 0.921 5.041 4.120 -0.000 0.000 0.308 184 V C -0.636 175.467 176.094 0.015 0.000 1.099 184 V CA -0.699 61.614 62.300 0.022 0.000 0.920 184 V CB 1.602 33.419 31.823 -0.009 0.000 1.014 184 V HN 0.776 nan 8.190 nan 0.000 0.425 185 A N 4.075 126.918 122.820 0.039 0.000 2.414 185 A HA 0.893 5.213 4.320 -0.000 0.000 0.306 185 A C -0.984 176.615 177.584 0.025 0.000 1.054 185 A CA -0.679 51.374 52.037 0.026 0.000 0.724 185 A CB 1.313 20.339 19.000 0.043 0.000 1.267 185 A HN 0.808 nan 8.150 nan 0.000 0.418 186 L N 1.772 122.995 121.223 -0.001 0.000 2.456 186 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 186 L C 1.183 178.070 176.870 0.028 0.000 1.189 186 L CA -0.052 54.786 54.840 -0.003 0.000 0.846 186 L CB 0.445 42.482 42.059 -0.037 0.000 1.111 186 L HN 0.784 nan 8.230 nan 0.000 0.475 187 R N 4.824 125.353 120.500 0.048 0.000 2.242 187 R HA 0.246 4.586 4.340 -0.000 0.000 0.334 187 R C -2.358 173.978 176.300 0.061 0.000 1.071 187 R CA -1.515 54.629 56.100 0.072 0.000 0.922 187 R CB 0.610 30.967 30.300 0.094 0.000 1.023 187 R HN 0.262 nan 8.270 nan 0.000 0.458 188 P HA -0.036 nan 4.420 nan 0.000 0.271 188 P C -0.618 176.738 177.300 0.093 0.000 1.216 188 P CA -0.104 63.030 63.100 0.056 0.000 0.776 188 P CB 1.097 32.829 31.700 0.054 0.000 0.881 189 S N 2.007 117.782 115.700 0.125 0.000 2.552 189 S HA 0.158 4.628 4.470 -0.000 0.000 0.289 189 S C 1.429 176.129 174.600 0.168 0.000 1.304 189 S CA 0.079 58.396 58.200 0.194 0.000 1.063 189 S CB -0.222 63.182 63.200 0.341 0.000 0.848 189 S HN 0.471 nan 8.310 nan 0.000 0.499 190 A N 4.606 127.515 122.820 0.148 0.000 2.208 190 A HA 0.108 4.428 4.320 -0.000 0.000 0.209 190 A C 1.068 178.734 177.584 0.137 0.000 1.161 190 A CA 0.057 52.168 52.037 0.123 0.000 0.782 190 A CB -0.397 18.664 19.000 0.101 0.000 0.816 190 A HN 0.810 nan 8.150 nan 0.000 0.477 191 N N 1.190 120.007 118.700 0.194 0.000 2.416 191 N HA 0.068 4.808 4.740 -0.000 0.000 0.265 191 N C -1.696 173.923 175.510 0.183 0.000 1.195 191 N CA -1.665 51.515 53.050 0.217 0.000 0.943 191 N CB 1.150 39.855 38.487 0.362 0.000 1.115 191 N HN 0.078 nan 8.380 nan 0.000 0.481 192 P HA -0.131 nan 4.420 nan 0.000 0.219 192 P C 0.354 177.636 177.300 -0.031 0.000 1.146 192 P CA 1.271 64.392 63.100 0.036 0.000 0.808 192 P CB 0.381 32.088 31.700 0.012 0.000 0.779 193 E N -1.441 118.682 120.200 -0.128 0.000 2.347 193 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 193 E C 0.283 176.526 176.600 -0.595 0.000 1.008 193 E CA 0.609 56.765 56.400 -0.407 0.000 0.852 193 E CB -0.283 29.059 29.700 -0.597 0.000 0.783 193 E HN 0.351 nan 8.360 nan 0.000 0.505 194 F N 0.927 120.943 119.950 0.109 0.000 2.881 194 F HA 0.237 4.764 4.527 -0.000 0.000 0.343 194 F C 0.330 176.185 175.800 0.092 0.000 1.233 194 F CA -0.733 57.357 58.000 0.150 0.000 1.262 194 F CB 0.300 39.510 39.000 0.350 0.000 0.980 194 F HN -0.304 nan 8.300 nan 0.000 0.506 195 K N 0.493 120.975 120.400 0.136 0.000 2.484 195 K HA 0.349 4.669 4.320 -0.000 0.000 0.280 195 K C 1.343 177.981 176.600 0.063 0.000 1.013 195 K CA 1.322 57.663 56.287 0.089 0.000 1.029 195 K CB 0.206 32.730 32.500 0.040 0.000 0.902 195 K HN 0.561 nan 8.250 nan 0.000 0.481 196 G N 2.762 111.587 108.800 0.041 0.000 2.195 196 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.246 196 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.246 196 G C -0.353 174.520 174.900 -0.045 0.000 0.984 196 G CA -0.001 45.096 45.100 -0.005 0.000 0.633 196 G HN 0.516 nan 8.290 nan 0.000 0.525 197 K N 0.534 120.915 120.400 -0.031 0.000 2.221 197 K HA 0.793 5.113 4.320 -0.000 0.000 0.243 197 K C -0.441 176.040 176.600 -0.197 0.000 0.968 197 K CA -0.308 55.867 56.287 -0.186 0.000 0.846 197 K CB 1.713 34.044 32.500 -0.280 0.000 1.141 197 K HN 0.109 nan 8.250 nan 0.000 0.434 198 T N 1.289 115.624 114.554 -0.365 0.000 2.893 198 T HA 0.625 4.975 4.350 -0.000 0.000 0.291 198 T C -0.846 173.548 174.700 -0.511 0.000 1.028 198 T CA -0.521 61.431 62.100 -0.245 0.000 0.995 198 T CB 0.587 69.386 68.868 -0.114 0.000 1.051 198 T HN 0.231 nan 8.240 nan 0.000 0.470 199 F N 0.646 120.587 119.950 -0.014 0.000 2.522 199 F HA 0.767 5.294 4.527 0.000 0.000 0.324 199 F C 0.874 176.685 175.800 0.018 0.000 1.077 199 F CA -0.555 57.444 58.000 -0.003 0.000 0.944 199 F CB 2.125 41.117 39.000 -0.014 0.000 1.175 199 F HN 0.732 nan 8.300 nan 0.000 0.468 200 G N -0.051 108.876 108.800 0.211 0.000 2.680 200 G HA2 0.530 4.490 3.960 -0.000 0.000 0.290 200 G HA3 0.530 4.490 3.960 -0.000 0.000 0.290 200 G C -1.833 173.147 174.900 0.134 0.000 1.355 200 G CA -0.846 44.331 45.100 0.130 0.000 0.903 200 G HN 0.587 nan 8.290 nan 0.000 0.474 201 S N -0.296 115.437 115.700 0.054 0.000 2.532 201 S HA 0.487 4.957 4.470 -0.000 0.000 0.299 201 S C -0.824 173.708 174.600 -0.114 0.000 1.105 201 S CA -0.928 57.268 58.200 -0.007 0.000 1.018 201 S CB 1.054 64.255 63.200 0.001 0.000 1.021 201 S HN 0.651 nan 8.310 nan 0.000 0.483 202 N N 4.702 123.366 118.700 -0.060 0.000 2.446 202 N HA 0.384 5.124 4.740 -0.000 0.000 0.265 202 N C -1.407 173.995 175.510 -0.180 0.000 0.975 202 N CA -0.356 52.617 53.050 -0.128 0.000 0.928 202 N CB 1.362 39.849 38.487 0.001 0.000 1.160 202 N HN 0.378 nan 8.380 nan 0.000 0.495 203 V N 2.447 122.202 119.914 -0.265 0.000 2.370 203 V HA 0.448 4.568 4.120 -0.000 0.000 0.283 203 V C 0.403 176.340 176.094 -0.262 0.000 1.023 203 V CA -0.958 61.195 62.300 -0.245 0.000 0.857 203 V CB 0.960 32.651 31.823 -0.221 0.000 0.985 203 V HN 0.768 nan 8.190 nan 0.000 0.443 204 A N 4.606 127.285 122.820 -0.236 0.000 2.376 204 A HA 0.779 5.099 4.320 -0.000 0.000 0.298 204 A C 0.440 177.915 177.584 -0.182 0.000 1.271 204 A CA 0.145 52.027 52.037 -0.258 0.000 0.926 204 A CB 0.007 18.855 19.000 -0.254 0.000 1.141 204 A HN 1.200 nan 8.150 nan 0.000 0.539 205 A N 2.386 124.975 122.820 -0.386 0.000 2.313 205 A HA 0.578 4.898 4.320 -0.000 0.000 0.323 205 A C 0.926 177.962 177.584 -0.914 0.000 1.133 205 A CA -0.275 51.238 52.037 -0.875 0.000 0.847 205 A CB 0.519 18.243 19.000 -2.126 0.000 1.308 205 A HN 1.005 nan 8.150 nan 0.000 0.475 206 N N -1.087 116.961 118.700 -1.087 0.000 2.364 206 N HA -0.200 4.540 4.740 -0.000 0.000 0.183 206 N C 0.961 176.055 175.510 -0.693 0.000 1.022 206 N CA 2.115 54.303 53.050 -1.437 0.000 0.883 206 N CB -0.414 37.573 38.487 -0.834 0.000 0.965 206 N HN 0.856 nan 8.380 nan 0.000 0.438 207 W N -0.139 121.011 121.300 -0.250 0.000 3.256 207 W HA 0.557 5.217 4.660 -0.000 0.000 0.269 207 W C 0.556 177.145 176.519 0.116 0.000 1.310 207 W CA -0.761 56.570 57.345 -0.023 0.000 1.673 207 W CB -0.589 28.888 29.460 0.028 0.000 1.115 207 W HN 0.008 nan 8.180 nan 0.000 0.686 208 G N 0.587 109.304 108.800 -0.138 0.000 2.594 208 G HA2 0.082 4.042 3.960 -0.000 0.000 0.243 208 G HA3 0.082 4.042 3.960 -0.000 0.000 0.243 208 G C -0.243 174.834 174.900 0.295 0.000 1.229 208 G CA -0.506 44.695 45.100 0.168 0.000 0.843 208 G HN 0.291 nan 8.290 nan 0.000 0.578 209 F N 0.949 121.014 119.950 0.193 0.000 2.407 209 F HA -0.058 4.469 4.527 0.000 0.000 0.299 209 F C 2.551 178.429 175.800 0.129 0.000 1.097 209 F CA 1.666 59.736 58.000 0.116 0.000 1.422 209 F CB 0.274 39.268 39.000 -0.011 0.000 1.067 209 F HN 0.650 nan 8.300 nan 0.000 0.539 210 H N -2.320 116.848 119.070 0.164 0.000 2.535 210 H HA -0.122 4.434 4.556 0.000 0.000 0.273 210 H C 1.878 177.249 175.328 0.072 0.000 0.983 210 H CA 0.960 57.062 56.048 0.090 0.000 1.238 210 H CB -1.544 28.267 29.762 0.082 0.000 1.412 210 H HN 0.397 nan 8.280 nan 0.000 0.562 211 Y N 2.886 122.662 120.300 -0.874 0.000 2.274 211 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 211 Y C 1.205 176.895 175.900 -0.349 0.000 1.145 211 Y CA 1.460 59.059 58.100 -0.836 0.000 1.203 211 Y CB -0.104 38.031 38.460 -0.543 0.000 0.984 211 Y HN 0.139 nan 8.280 nan 0.000 0.533 212 N N 0.345 118.915 118.700 -0.218 0.000 2.370 212 N HA -0.027 4.713 4.740 -0.000 0.000 0.198 212 N C 0.381 175.790 175.510 -0.168 0.000 1.156 212 N CA 0.509 53.436 53.050 -0.205 0.000 0.839 212 N CB 0.152 38.581 38.487 -0.096 0.000 0.989 212 N HN 0.483 nan 8.380 nan 0.000 0.468 213 E N -0.034 120.072 120.200 -0.156 0.000 2.562 213 E HA 0.197 4.547 4.350 -0.000 0.000 0.214 213 E C 0.358 176.924 176.600 -0.058 0.000 0.979 213 E CA -0.216 56.134 56.400 -0.084 0.000 1.002 213 E CB 0.828 30.503 29.700 -0.043 0.000 1.048 213 E HN 0.273 nan 8.360 nan 0.000 0.488 214 L N 1.924 123.094 121.223 -0.088 0.000 2.456 214 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 214 L C 1.822 178.668 176.870 -0.040 0.000 1.189 214 L CA 0.109 54.923 54.840 -0.042 0.000 0.846 214 L CB 0.523 42.547 42.059 -0.058 0.000 1.111 214 L HN 0.074 nan 8.230 nan 0.000 0.475 215 I N -2.089 118.472 120.570 -0.015 0.000 4.032 215 I HA 0.248 4.418 4.170 -0.000 0.000 0.313 215 I C 0.503 176.614 176.117 -0.011 0.000 1.272 215 I CA -0.137 61.155 61.300 -0.014 0.000 1.307 215 I CB 0.214 38.211 38.000 -0.004 0.000 1.155 215 I HN 0.530 nan 8.210 nan 0.000 0.431 216 E N 3.092 123.289 120.200 -0.004 0.000 2.343 216 E HA 0.225 4.575 4.350 -0.000 0.000 0.269 216 E C -0.568 176.028 176.600 -0.007 0.000 1.047 216 E CA -0.308 56.091 56.400 -0.002 0.000 0.874 216 E CB 1.100 30.803 29.700 0.006 0.000 1.033 216 E HN 0.301 nan 8.360 nan 0.000 0.409 217 E N 3.077 123.274 120.200 -0.005 0.000 2.366 217 E HA 0.121 4.471 4.350 -0.000 0.000 0.266 217 E C -1.996 174.607 176.600 0.004 0.000 1.051 217 E CA -1.623 54.774 56.400 -0.005 0.000 0.884 217 E CB 0.349 30.047 29.700 -0.003 0.000 1.006 217 E HN 0.273 nan 8.360 nan 0.000 0.417 218 P HA 0.069 nan 4.420 nan 0.000 0.276 218 P C -0.394 176.893 177.300 -0.023 0.000 1.243 218 P CA -0.043 63.055 63.100 -0.003 0.000 0.768 218 P CB 0.992 32.700 31.700 0.013 0.000 0.856 219 K N 1.249 121.620 120.400 -0.048 0.000 2.288 219 K HA -0.052 4.268 4.320 -0.000 0.000 0.201 219 K C 0.509 177.007 176.600 -0.170 0.000 1.048 219 K CA 0.965 57.198 56.287 -0.090 0.000 0.956 219 K CB 0.036 32.481 32.500 -0.092 0.000 0.746 219 K HN 0.251 nan 8.250 nan 0.000 0.461 220 K N 1.561 121.870 120.400 -0.152 0.000 2.334 220 K HA 0.156 4.476 4.320 -0.000 0.000 0.265 220 K C -0.986 175.587 176.600 -0.045 0.000 1.039 220 K CA -0.383 55.764 56.287 -0.233 0.000 0.920 220 K CB 0.727 33.126 32.500 -0.169 0.000 1.160 220 K HN 0.118 nan 8.250 nan 0.000 0.451 221 R N 0.947 121.456 120.500 0.015 0.000 2.692 221 R HA 0.475 4.815 4.340 -0.000 0.000 0.269 221 R C -1.189 175.270 176.300 0.265 0.000 1.030 221 R CA -1.005 55.188 56.100 0.154 0.000 0.882 221 R CB 1.497 31.857 30.300 0.100 0.000 1.250 221 R HN 0.282 nan 8.270 nan 0.000 0.465 222 E N 1.106 121.437 120.200 0.219 0.000 2.212 222 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 222 E C -1.208 175.453 176.600 0.101 0.000 0.902 222 E CA -1.281 55.193 56.400 0.123 0.000 0.779 222 E CB 3.007 32.688 29.700 -0.031 0.000 1.172 222 E HN 0.276 nan 8.360 nan 0.000 0.409 223 V N 2.578 122.495 119.914 0.003 0.000 2.569 223 V HA 0.227 4.347 4.120 -0.000 0.000 0.301 223 V C -0.585 175.400 176.094 -0.182 0.000 1.044 223 V CA -0.868 61.393 62.300 -0.064 0.000 0.874 223 V CB 1.888 33.686 31.823 -0.042 0.000 1.002 223 V HN 0.429 nan 8.190 nan 0.000 0.424 224 V N 3.960 123.657 119.914 -0.363 0.000 2.383 224 V HA 0.465 4.585 4.120 -0.000 0.000 0.275 224 V C 0.341 176.167 176.094 -0.446 0.000 1.036 224 V CA -0.063 61.950 62.300 -0.479 0.000 0.889 224 V CB 1.709 33.010 31.823 -0.870 0.000 0.985 224 V HN 0.950 nan 8.190 nan 0.000 0.459 225 T N 6.452 120.834 114.554 -0.287 0.000 2.791 225 T HA 0.527 4.877 4.350 -0.000 0.000 0.288 225 T C -0.291 174.233 174.700 -0.294 0.000 0.999 225 T CA -0.329 61.593 62.100 -0.298 0.000 0.952 225 T CB 0.824 69.586 68.868 -0.177 0.000 0.938 225 T HN 0.258 nan 8.240 nan 0.000 0.444 226 I N 3.723 123.977 120.570 -0.527 0.000 2.365 226 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 226 I C -0.433 175.500 176.117 -0.306 0.000 1.004 226 I CA -0.787 60.291 61.300 -0.370 0.000 1.311 226 I CB 0.591 38.182 38.000 -0.680 0.000 1.401 226 I HN 0.610 nan 8.210 nan 0.000 0.491 227 Y N 3.492 123.809 120.300 0.029 0.000 2.468 227 Y HA 0.363 4.913 4.550 -0.000 0.000 0.342 227 Y C 0.554 176.507 175.900 0.088 0.000 1.021 227 Y CA -0.675 57.464 58.100 0.065 0.000 1.079 227 Y CB 1.581 40.039 38.460 -0.004 0.000 1.226 227 Y HN 0.464 nan 8.280 nan 0.000 0.460 228 E N 3.252 123.526 120.200 0.123 0.000 2.166 228 E HA 0.534 4.884 4.350 -0.000 0.000 0.275 228 E C -1.941 174.522 176.600 -0.228 0.000 0.941 228 E CA -0.521 55.731 56.400 -0.247 0.000 0.784 228 E CB 1.001 30.540 29.700 -0.270 0.000 1.115 228 E HN 0.629 nan 8.360 nan 0.000 0.399 229 L N 2.852 123.856 121.223 -0.366 0.000 2.341 229 L HA 0.302 4.642 4.340 -0.000 0.000 0.267 229 L C -0.236 176.447 176.870 -0.312 0.000 1.009 229 L CA -0.915 53.762 54.840 -0.271 0.000 0.819 229 L CB 1.608 43.552 42.059 -0.192 0.000 1.323 229 L HN 0.451 nan 8.230 nan 0.000 0.425 230 D N 1.106 121.342 120.400 -0.275 0.000 2.365 230 D HA 0.322 4.962 4.640 -0.000 0.000 0.237 230 D C 0.767 176.967 176.300 -0.167 0.000 1.190 230 D CA -0.023 53.837 54.000 -0.234 0.000 0.867 230 D CB 1.813 42.456 40.800 -0.262 0.000 1.050 230 D HN 0.614 nan 8.370 nan 0.000 0.491 231 A N 2.981 125.719 122.820 -0.137 0.000 2.070 231 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 231 A C 1.977 179.522 177.584 -0.064 0.000 1.159 231 A CA 1.778 53.763 52.037 -0.086 0.000 0.656 231 A CB -0.616 18.351 19.000 -0.055 0.000 0.800 231 A HN 0.651 nan 8.150 nan 0.000 0.453 232 T N -4.466 110.045 114.554 -0.073 0.000 3.085 232 T HA 0.330 4.680 4.350 -0.000 0.000 0.263 232 T C 1.565 176.228 174.700 -0.061 0.000 1.127 232 T CA 1.175 63.241 62.100 -0.056 0.000 1.103 232 T CB -0.239 68.596 68.868 -0.055 0.000 0.921 232 T HN 1.639 nan 8.240 nan 0.000 0.510 233 G N 1.245 109.994 108.800 -0.084 0.000 2.184 233 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.264 233 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.264 233 G C 0.609 175.458 174.900 -0.085 0.000 0.975 233 G CA 0.765 45.816 45.100 -0.081 0.000 0.642 233 G HN 0.645 nan 8.290 nan 0.000 0.536 234 E N 0.035 120.179 120.200 -0.094 0.000 2.031 234 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 234 E C 1.533 178.062 176.600 -0.118 0.000 0.994 234 E CA 0.575 56.923 56.400 -0.086 0.000 0.800 234 E CB 0.022 29.674 29.700 -0.079 0.000 0.752 234 E HN 0.530 nan 8.360 nan 0.000 0.447 235 R N 1.241 121.616 120.500 -0.208 0.000 2.265 235 R HA 0.049 4.389 4.340 -0.000 0.000 0.314 235 R C -0.207 175.892 176.300 -0.335 0.000 1.053 235 R CA 0.035 55.919 56.100 -0.360 0.000 0.931 235 R CB 0.378 30.302 30.300 -0.626 0.000 1.024 235 R HN 0.196 nan 8.270 nan 0.000 0.457 236 N N 5.683 124.257 118.700 -0.210 0.000 2.376 236 N HA 0.032 4.772 4.740 -0.000 0.000 0.249 236 N C -1.029 174.518 175.510 0.061 0.000 1.140 236 N CA -0.498 52.515 53.050 -0.062 0.000 0.870 236 N CB 0.225 38.725 38.487 0.021 0.000 1.124 236 N HN 0.510 nan 8.380 nan 0.000 0.505 237 W N -1.620 119.652 121.300 -0.047 0.000 3.118 237 W HA 0.813 5.473 4.660 -0.000 0.000 0.328 237 W C -1.472 175.022 176.519 -0.042 0.000 1.239 237 W CA -1.531 55.784 57.345 -0.050 0.000 1.176 237 W CB 0.845 30.281 29.460 -0.040 0.000 1.433 237 W HN -0.035 nan 8.180 nan 0.000 0.562 238 A N 2.282 125.280 122.820 0.295 0.000 2.306 238 A HA 0.823 5.143 4.320 -0.000 0.000 0.330 238 A C -0.870 176.977 177.584 0.438 0.000 1.146 238 A CA -1.037 51.126 52.037 0.209 0.000 0.827 238 A CB 1.474 20.526 19.000 0.087 0.000 1.178 238 A HN 0.653 nan 8.150 nan 0.000 0.490 239 R N 1.308 122.023 120.500 0.358 0.000 2.480 239 R HA 0.595 4.935 4.340 -0.000 0.000 0.306 239 R C -0.242 176.201 176.300 0.239 0.000 0.958 239 R CA -0.344 55.970 56.100 0.356 0.000 0.861 239 R CB 1.520 31.989 30.300 0.283 0.000 1.171 239 R HN 0.990 nan 8.270 nan 0.000 0.445 240 A N 4.227 127.092 122.820 0.075 0.000 2.511 240 A HA 0.086 4.406 4.320 -0.000 0.000 0.242 240 A C 0.004 177.578 177.584 -0.016 0.000 1.069 240 A CA -0.207 51.610 52.037 -0.367 0.000 0.763 240 A CB 0.094 18.843 19.000 -0.418 0.000 1.001 240 A HN 0.802 nan 8.150 nan 0.000 0.498 241 F N 1.716 121.527 119.950 -0.233 0.000 2.289 241 F HA 0.304 4.831 4.527 0.000 0.000 0.280 241 F C 0.312 176.139 175.800 0.045 0.000 1.045 241 F CA 0.906 58.908 58.000 0.003 0.000 1.236 241 F CB -0.298 38.735 39.000 0.056 0.000 1.116 241 F HN 0.695 nan 8.300 nan 0.000 0.550 242 Y N -0.218 119.982 120.300 -0.166 0.000 2.677 242 Y HA 0.463 5.013 4.550 -0.000 0.000 0.334 242 Y C -1.387 174.332 175.900 -0.302 0.000 1.196 242 Y CA -2.173 55.674 58.100 -0.421 0.000 1.059 242 Y CB 0.156 37.971 38.460 -1.075 0.000 1.315 242 Y HN 0.144 nan 8.280 nan 0.000 0.455 243 N N 0.398 119.063 118.700 -0.059 0.000 2.453 243 N HA 0.730 5.470 4.740 -0.000 0.000 0.290 243 N C -1.742 173.857 175.510 0.149 0.000 1.250 243 N CA -0.789 52.218 53.050 -0.070 0.000 0.815 243 N CB 2.254 40.666 38.487 -0.125 0.000 1.381 243 N HN 0.960 nan 8.380 nan 0.000 0.510 244 Y N -3.301 117.004 120.300 0.008 0.000 2.558 244 Y HA 0.516 5.066 4.550 -0.000 0.000 0.333 244 Y C -0.649 175.271 175.900 0.034 0.000 1.125 244 Y CA -1.263 56.837 58.100 -0.001 0.000 1.039 244 Y CB 1.188 39.626 38.460 -0.037 0.000 1.331 244 Y HN 0.686 nan 8.280 nan 0.000 0.456 245 R N 3.552 124.177 120.500 0.208 0.000 2.389 245 R HA 0.076 4.416 4.340 -0.000 0.000 0.295 245 R C -0.408 176.088 176.300 0.326 0.000 1.075 245 R CA -0.485 55.730 56.100 0.191 0.000 1.005 245 R CB 0.511 30.893 30.300 0.136 0.000 0.987 245 R HN 0.934 nan 8.270 nan 0.000 0.452 246 W N 6.004 127.378 121.300 0.123 0.000 2.347 246 W HA -0.026 4.634 4.660 -0.000 0.000 0.333 246 W C -0.693 175.901 176.519 0.124 0.000 1.383 246 W CA 0.509 57.951 57.345 0.163 0.000 1.283 246 W CB 0.519 30.045 29.460 0.110 0.000 1.253 246 W HN 0.656 nan 8.180 nan 0.000 0.563 247 T N 3.935 118.348 114.554 -0.235 0.000 2.932 247 T HA 0.475 4.825 4.350 -0.000 0.000 0.289 247 T C -2.653 171.839 174.700 -0.346 0.000 1.039 247 T CA -2.356 59.645 62.100 -0.165 0.000 1.024 247 T CB 1.812 70.592 68.868 -0.147 0.000 1.090 247 T HN 0.167 nan 8.240 nan 0.000 0.496 248 P HA 0.140 nan 4.420 nan 0.000 0.261 248 P C -0.690 176.547 177.300 -0.105 0.000 1.183 248 P CA 0.109 63.216 63.100 0.012 0.000 0.761 248 P CB 0.212 31.943 31.700 0.051 0.000 0.785 249 Q N 2.614 122.394 119.800 -0.033 0.000 2.331 249 Q HA 0.283 4.623 4.340 -0.000 0.000 0.267 249 Q C -0.218 175.833 176.000 0.086 0.000 1.006 249 Q CA -0.576 55.181 55.803 -0.078 0.000 0.818 249 Q CB 2.312 30.941 28.738 -0.181 0.000 1.276 249 Q HN 0.330 nan 8.270 nan 0.000 0.450 250 K N 2.885 123.281 120.400 -0.007 0.000 2.262 250 K HA 0.116 4.436 4.320 -0.000 0.000 0.282 250 K C -0.438 176.118 176.600 -0.074 0.000 1.066 250 K CA -0.413 55.866 56.287 -0.014 0.000 0.901 250 K CB 0.586 33.057 32.500 -0.047 0.000 1.089 250 K HN 0.553 nan 8.250 nan 0.000 0.476 251 D N 4.039 124.395 120.400 -0.074 0.000 2.377 251 D HA 0.096 4.736 4.640 -0.000 0.000 0.245 251 D C -1.872 174.148 176.300 -0.467 0.000 1.196 251 D CA -1.823 51.921 54.000 -0.428 0.000 0.962 251 D CB 0.431 40.863 40.800 -0.613 0.000 1.127 251 D HN 0.226 nan 8.370 nan 0.000 0.471 252 P HA -0.031 nan 4.420 nan 0.000 0.225 252 P C 0.402 177.719 177.300 0.028 0.000 1.148 252 P CA 0.774 63.602 63.100 -0.454 0.000 0.779 252 P CB -0.022 31.266 31.700 -0.687 0.000 0.780 253 F N -1.452 118.492 119.950 -0.009 0.000 2.765 253 F HA 0.376 4.903 4.527 0.000 0.000 0.302 253 F C 1.903 177.729 175.800 0.043 0.000 1.111 253 F CA 0.170 58.251 58.000 0.136 0.000 1.359 253 F CB -0.939 38.242 39.000 0.301 0.000 1.097 253 F HN 0.037 nan 8.300 nan 0.000 0.577 254 G N 0.063 108.948 108.800 0.143 0.000 2.176 254 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 254 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 254 G C 0.073 174.986 174.900 0.022 0.000 0.986 254 G CA 0.085 45.219 45.100 0.058 0.000 0.643 254 G HN 0.107 nan 8.290 nan 0.000 0.522 255 V N 1.492 121.427 119.914 0.034 0.000 2.530 255 V HA 0.468 4.588 4.120 -0.000 0.000 0.282 255 V C 0.993 176.949 176.094 -0.230 0.000 1.048 255 V CA -0.468 61.780 62.300 -0.087 0.000 0.997 255 V CB 1.647 33.427 31.823 -0.072 0.000 0.987 255 V HN 0.263 nan 8.190 nan 0.000 0.477 256 V N 5.483 125.250 119.914 -0.245 0.000 2.465 256 V HA 0.334 4.454 4.120 -0.000 0.000 0.279 256 V C -0.002 175.906 176.094 -0.311 0.000 1.045 256 V CA -0.557 61.637 62.300 -0.177 0.000 0.938 256 V CB 0.953 32.741 31.823 -0.059 0.000 0.986 256 V HN 0.822 nan 8.190 nan 0.000 0.467 257 H N 6.569 125.745 119.070 0.177 0.000 2.725 257 H HA 0.259 4.815 4.556 0.000 0.000 0.283 257 H C -1.934 173.641 175.328 0.410 0.000 1.110 257 H CA -1.687 54.535 56.048 0.289 0.000 1.289 257 H CB 1.733 31.730 29.762 0.393 0.000 1.400 257 H HN 0.476 nan 8.280 nan 0.000 0.493 258 P HA -0.024 nan 4.420 nan 0.000 0.231 258 P C 0.624 178.195 177.300 0.452 0.000 1.168 258 P CA 0.734 64.050 63.100 0.360 0.000 0.779 258 P CB 0.891 32.713 31.700 0.203 0.000 0.844 259 I N -5.543 115.224 120.570 0.327 0.000 3.239 259 I HA 0.442 4.612 4.170 -0.000 0.000 0.314 259 I C -0.402 175.607 176.117 -0.181 0.000 1.126 259 I CA -1.752 59.569 61.300 0.035 0.000 0.973 259 I CB 2.159 40.181 38.000 0.037 0.000 1.252 259 I HN -0.517 nan 8.210 nan 0.000 0.463 260 V N 3.168 122.769 119.914 -0.522 0.000 2.229 260 V HA 0.080 4.200 4.120 -0.000 0.000 0.245 260 V C -0.074 176.021 176.094 0.002 0.000 1.243 260 V CA 0.219 62.227 62.300 -0.486 0.000 1.176 260 V CB -1.075 30.410 31.823 -0.563 0.000 1.323 260 V HN 0.891 nan 8.190 nan 0.000 0.499 261 D N 1.194 121.650 120.400 0.095 0.000 2.433 261 D HA 0.082 4.722 4.640 -0.000 0.000 0.211 261 D C -0.178 176.231 176.300 0.182 0.000 1.114 261 D CA -0.141 53.953 54.000 0.157 0.000 0.837 261 D CB 0.298 41.228 40.800 0.217 0.000 0.984 261 D HN 0.406 nan 8.370 nan 0.000 0.505 262 Y N 0.682 120.959 120.300 -0.038 0.000 2.436 262 Y HA 0.387 4.937 4.550 0.000 0.000 0.327 262 Y C -2.830 172.985 175.900 -0.142 0.000 1.138 262 Y CA -1.973 56.058 58.100 -0.114 0.000 1.042 262 Y CB 2.038 40.460 38.460 -0.064 0.000 1.302 262 Y HN -0.233 nan 8.280 nan 0.000 0.439 263 P HA 0.347 nan 4.420 nan 0.000 0.278 263 P C 0.338 177.530 177.300 -0.179 0.000 1.238 263 P CA 0.847 63.769 63.100 -0.297 0.000 0.794 263 P CB 1.478 33.015 31.700 -0.272 0.000 0.955 264 G N 0.970 109.917 108.800 0.245 0.000 2.147 264 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 264 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 264 G C -0.015 175.202 174.900 0.529 0.000 1.005 264 G CA -0.142 45.287 45.100 0.548 0.000 0.713 264 G HN 0.519 nan 8.290 nan 0.000 0.515 265 V N 2.805 122.954 119.914 0.392 0.000 2.521 265 V HA 0.303 4.423 4.120 -0.000 0.000 0.286 265 V C -0.965 175.267 176.094 0.230 0.000 1.034 265 V CA -0.798 61.658 62.300 0.259 0.000 1.045 265 V CB 1.019 32.926 31.823 0.141 0.000 0.974 265 V HN 0.305 nan 8.190 nan 0.000 0.480 266 P HA 0.110 nan 4.420 nan 0.000 0.271 266 P C -0.434 176.882 177.300 0.027 0.000 1.233 266 P CA 0.053 63.201 63.100 0.080 0.000 0.764 266 P CB 0.791 32.485 31.700 -0.010 0.000 0.825 267 V N 4.198 124.160 119.914 0.080 0.000 2.530 267 V HA 0.051 4.171 4.120 -0.000 0.000 0.282 267 V C 0.910 177.005 176.094 0.003 0.000 1.048 267 V CA 0.074 62.358 62.300 -0.027 0.000 0.997 267 V CB 0.688 32.508 31.823 -0.005 0.000 0.987 267 V HN 0.531 nan 8.190 nan 0.000 0.477 268 D N 3.192 123.521 120.400 -0.120 0.000 2.365 268 D HA 0.095 4.735 4.640 -0.000 0.000 0.237 268 D C 1.138 177.360 176.300 -0.131 0.000 1.190 268 D CA 0.023 53.969 54.000 -0.090 0.000 0.867 268 D CB 0.375 41.101 40.800 -0.123 0.000 1.050 268 D HN 0.626 nan 8.370 nan 0.000 0.491 269 H N 1.648 120.587 119.070 -0.220 0.000 2.545 269 H HA -0.082 4.474 4.556 -0.000 0.000 0.282 269 H C 1.714 176.904 175.328 -0.231 0.000 1.020 269 H CA 0.924 56.808 56.048 -0.273 0.000 1.243 269 H CB 0.561 30.174 29.762 -0.247 0.000 1.377 269 H HN 0.406 nan 8.280 nan 0.000 0.581 270 S N 0.296 115.945 115.700 -0.086 0.000 2.561 270 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 270 S C 1.910 176.433 174.600 -0.129 0.000 0.977 270 S CA 0.990 59.132 58.200 -0.097 0.000 0.926 270 S CB -0.261 62.896 63.200 -0.072 0.000 0.769 270 S HN 0.442 nan 8.310 nan 0.000 0.533 271 T N -0.134 114.313 114.554 -0.178 0.000 3.092 271 T HA 0.491 4.841 4.350 -0.000 0.000 0.258 271 T C 0.353 174.918 174.700 -0.224 0.000 1.031 271 T CA -0.563 61.429 62.100 -0.181 0.000 0.925 271 T CB -0.740 68.017 68.868 -0.185 0.000 1.036 271 T HN 0.638 nan 8.240 nan 0.000 0.544 272 I N -2.272 118.120 120.570 -0.296 0.000 2.846 272 I HA 0.811 4.981 4.170 -0.000 0.000 0.307 272 I C -0.605 175.366 176.117 -0.244 0.000 1.053 272 I CA -1.375 59.730 61.300 -0.324 0.000 1.050 272 I CB 2.424 40.025 38.000 -0.664 0.000 1.239 272 I HN -0.092 nan 8.210 nan 0.000 0.439 273 S N 2.970 118.587 115.700 -0.138 0.000 2.520 273 S HA 0.426 4.896 4.470 -0.000 0.000 0.324 273 S C -0.487 174.077 174.600 -0.060 0.000 1.069 273 S CA -0.730 57.419 58.200 -0.085 0.000 1.121 273 S CB 0.197 63.379 63.200 -0.031 0.000 0.971 273 S HN 0.602 nan 8.310 nan 0.000 0.463 274 K N 3.517 123.836 120.400 -0.134 0.000 2.297 274 K HA 0.210 4.530 4.320 -0.000 0.000 0.286 274 K C -0.310 176.209 176.600 -0.136 0.000 1.053 274 K CA -0.464 55.699 56.287 -0.208 0.000 0.940 274 K CB 0.442 32.598 32.500 -0.574 0.000 1.019 274 K HN 0.469 nan 8.250 nan 0.000 0.475 275 N N 3.507 122.145 118.700 -0.103 0.000 2.501 275 N HA 0.127 4.867 4.740 -0.000 0.000 0.245 275 N C -1.438 174.031 175.510 -0.068 0.000 0.974 275 N CA -0.295 52.744 53.050 -0.019 0.000 0.941 275 N CB 0.324 38.822 38.487 0.018 0.000 1.122 275 N HN 0.314 nan 8.380 nan 0.000 0.507 276 Y N 1.969 122.312 120.300 0.071 0.000 2.334 276 Y HA 0.272 4.822 4.550 -0.000 0.000 0.325 276 Y C 1.244 177.208 175.900 0.108 0.000 1.308 276 Y CA -0.184 57.984 58.100 0.114 0.000 1.389 276 Y CB 0.721 39.237 38.460 0.094 0.000 1.328 276 Y HN 0.533 nan 8.280 nan 0.000 0.532 277 N N -1.417 117.472 118.700 0.315 0.000 2.747 277 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 277 N C -0.862 174.719 175.510 0.119 0.000 1.107 277 N CA 0.783 53.953 53.050 0.200 0.000 0.707 277 N CB -1.971 36.617 38.487 0.168 0.000 1.054 277 N HN 0.365 nan 8.380 nan 0.000 0.555 278 V N -2.752 117.214 119.914 0.087 0.000 2.953 278 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 278 V C 1.819 177.926 176.094 0.021 0.000 1.073 278 V CA -0.690 61.630 62.300 0.033 0.000 1.064 278 V CB 0.976 32.792 31.823 -0.013 0.000 1.047 278 V HN 0.260 nan 8.190 nan 0.000 0.478 279 L N -1.116 120.117 121.223 0.018 0.000 3.833 279 L HA -0.173 4.167 4.340 -0.000 0.000 0.447 279 L C 0.765 177.658 176.870 0.039 0.000 1.213 279 L CA 0.669 55.526 54.840 0.029 0.000 0.801 279 L CB -1.398 40.690 42.059 0.048 0.000 1.676 279 L HN 0.907 nan 8.230 nan 0.000 0.883 280 K N 1.728 122.151 120.400 0.038 0.000 2.447 280 K HA 0.085 4.405 4.320 -0.000 0.000 0.281 280 K C 1.159 177.769 176.600 0.018 0.000 1.031 280 K CA 0.553 56.866 56.287 0.044 0.000 1.019 280 K CB 0.189 32.717 32.500 0.047 0.000 0.918 280 K HN 0.349 nan 8.250 nan 0.000 0.476 281 N N 1.819 120.529 118.700 0.016 0.000 2.800 281 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 281 N C -0.776 174.672 175.510 -0.103 0.000 1.078 281 N CA 0.959 53.983 53.050 -0.042 0.000 0.804 281 N CB -1.461 37.003 38.487 -0.039 0.000 1.135 281 N HN 0.520 nan 8.380 nan 0.000 0.565 282 I N 1.331 121.864 120.570 -0.062 0.000 2.371 282 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 282 I C 0.711 176.750 176.117 -0.131 0.000 1.028 282 I CA -0.200 61.047 61.300 -0.088 0.000 1.345 282 I CB 0.754 38.742 38.000 -0.020 0.000 1.407 282 I HN -0.213 nan 8.210 nan 0.000 0.501 283 R N 5.712 126.038 120.500 -0.290 0.000 2.233 283 R HA 0.415 4.755 4.340 -0.000 0.000 0.334 283 R C -1.040 175.189 176.300 -0.120 0.000 1.037 283 R CA -0.587 55.258 56.100 -0.425 0.000 0.920 283 R CB 1.222 30.843 30.300 -1.132 0.000 1.137 283 R HN 0.357 nan 8.270 nan 0.000 0.492 284 V N 5.951 125.912 119.914 0.078 0.000 2.408 284 V HA 0.187 4.307 4.120 -0.000 0.000 0.267 284 V C -1.933 174.195 176.094 0.057 0.000 1.047 284 V CA -2.069 60.247 62.300 0.026 0.000 0.937 284 V CB 1.132 32.950 31.823 -0.009 0.000 0.999 284 V HN 0.526 nan 8.190 nan 0.000 0.472 285 P HA 0.122 nan 4.420 nan 0.000 0.269 285 P C -0.413 176.863 177.300 -0.041 0.000 1.209 285 P CA -0.032 63.068 63.100 0.000 0.000 0.776 285 P CB 0.596 32.247 31.700 -0.081 0.000 0.876 286 V N 5.228 125.136 119.914 -0.010 0.000 2.546 286 V HA 0.289 4.409 4.120 -0.000 0.000 0.284 286 V C 0.885 176.962 176.094 -0.030 0.000 1.050 286 V CA 0.123 62.404 62.300 -0.030 0.000 0.981 286 V CB 0.553 32.359 31.823 -0.029 0.000 0.990 286 V HN 0.475 nan 8.190 nan 0.000 0.474 287 R N 4.182 124.686 120.500 0.007 0.000 2.687 287 R HA 0.292 4.632 4.340 -0.000 0.000 0.264 287 R C -2.865 173.591 176.300 0.261 0.000 1.715 287 R CA -1.491 54.668 56.100 0.099 0.000 1.633 287 R CB 1.520 31.829 30.300 0.015 0.000 1.353 287 R HN 0.471 nan 8.270 nan 0.000 0.653 288 P HA 0.023 nan 4.420 nan 0.000 0.271 288 P C -0.920 176.410 177.300 0.049 0.000 1.216 288 P CA 0.313 63.421 63.100 0.013 0.000 0.771 288 P CB 0.671 32.325 31.700 -0.076 0.000 0.864 289 H N 0.289 119.242 119.070 -0.195 0.000 3.014 289 H HA 0.388 4.944 4.556 -0.000 0.000 0.337 289 H C -1.591 173.451 175.328 -0.477 0.000 1.320 289 H CA -0.927 54.974 56.048 -0.246 0.000 1.128 289 H CB 0.164 29.926 29.762 -0.000 0.000 1.862 289 H HN 0.097 nan 8.280 nan 0.000 0.536 290 F N 1.064 121.066 119.950 0.086 0.000 2.371 290 F HA 0.378 4.905 4.527 -0.000 0.000 0.363 290 F C 1.584 177.335 175.800 -0.081 0.000 1.122 290 F CA 0.179 58.165 58.000 -0.023 0.000 1.129 290 F CB 1.743 40.803 39.000 0.101 0.000 1.173 290 F HN 0.877 nan 8.300 nan 0.000 0.489 291 G N 2.105 110.763 108.800 -0.238 0.000 2.408 291 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.217 291 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.217 291 G C 0.539 175.390 174.900 -0.082 0.000 1.150 291 G CA 0.788 45.722 45.100 -0.276 0.000 0.776 291 G HN 0.544 nan 8.290 nan 0.000 0.542 295 L N 0.552 121.552 121.223 -0.372 0.000 2.334 295 L HA 0.720 5.060 4.340 -0.000 0.000 0.273 295 L C 0.819 177.477 176.870 -0.353 0.000 1.013 295 L CA -1.091 53.629 54.840 -0.201 0.000 0.816 295 L CB 1.974 43.988 42.059 -0.075 0.000 1.278 295 L HN 0.809 nan 8.230 nan 0.000 0.431 296 A N 3.749 126.430 122.820 -0.232 0.000 2.492 296 A HA 0.436 4.756 4.320 -0.000 0.000 0.254 296 A C -2.263 175.094 177.584 -0.378 0.000 1.091 296 A CA -0.846 51.000 52.037 -0.318 0.000 0.768 296 A CB -0.593 18.348 19.000 -0.098 0.000 1.028 296 A HN 0.381 nan 8.150 nan 0.000 0.498 297 P HA 0.196 nan 4.420 nan 0.000 0.277 297 P C 0.085 177.288 177.300 -0.161 0.000 1.240 297 P CA -0.510 62.372 63.100 -0.363 0.000 0.798 297 P CB 1.017 32.390 31.700 -0.545 0.000 0.979 298 K N 0.884 121.257 120.400 -0.046 0.000 2.366 298 K HA -0.049 4.271 4.320 -0.000 0.000 0.198 298 K C 0.949 177.528 176.600 -0.035 0.000 1.044 298 K CA 1.134 57.402 56.287 -0.031 0.000 0.973 298 K CB -0.231 32.269 32.500 -0.002 0.000 0.767 298 K HN 0.135 nan 8.250 nan 0.000 0.475 299 E N 0.961 121.142 120.200 -0.032 0.000 2.274 299 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 299 E C -0.006 176.557 176.600 -0.061 0.000 0.996 299 E CA 0.868 57.241 56.400 -0.044 0.000 0.840 299 E CB 0.447 30.117 29.700 -0.050 0.000 0.772 299 E HN 0.494 nan 8.360 nan 0.000 0.491 300 A N -0.516 122.261 122.820 -0.070 0.000 2.594 300 A HA 0.371 4.691 4.320 -0.000 0.000 0.295 300 A C -0.235 177.321 177.584 -0.047 0.000 1.071 300 A CA -0.574 51.429 52.037 -0.057 0.000 0.685 300 A CB 1.277 20.243 19.000 -0.057 0.000 1.285 300 A HN -0.059 nan 8.150 nan 0.000 0.405 301 D N 0.113 120.495 120.400 -0.031 0.000 2.120 301 D HA 0.077 4.717 4.640 -0.000 0.000 0.202 301 D C 0.250 176.554 176.300 0.007 0.000 0.972 301 D CA 1.336 55.325 54.000 -0.018 0.000 0.837 301 D CB 0.076 40.863 40.800 -0.022 0.000 0.989 301 D HN 0.438 nan 8.370 nan 0.000 0.469 302 L N 1.093 122.314 121.223 -0.002 0.000 2.305 302 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 302 L C -1.055 175.855 176.870 0.066 0.000 1.013 302 L CA -0.845 54.009 54.840 0.022 0.000 0.819 302 L CB 2.352 44.349 42.059 -0.104 0.000 1.227 302 L HN -0.239 nan 8.230 nan 0.000 0.417 303 V N 2.842 122.850 119.914 0.157 0.000 2.444 303 V HA 0.230 4.350 4.120 -0.000 0.000 0.294 303 V C 0.223 176.491 176.094 0.289 0.000 1.022 303 V CA -0.893 61.508 62.300 0.169 0.000 0.850 303 V CB 1.768 33.619 31.823 0.047 0.000 0.992 303 V HN 0.705 nan 8.190 nan 0.000 0.426 304 N N 3.049 121.916 118.700 0.277 0.000 2.294 304 N HA -0.098 4.642 4.740 -0.000 0.000 0.263 304 N C 1.500 177.225 175.510 0.357 0.000 1.281 304 N CA 1.006 54.230 53.050 0.290 0.000 0.846 304 N CB 1.281 39.951 38.487 0.305 0.000 1.061 304 N HN 0.874 nan 8.380 nan 0.000 0.478 305 S N 2.225 118.118 115.700 0.322 0.000 2.515 305 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 305 S C 1.825 176.653 174.600 0.380 0.000 0.987 305 S CA 0.550 58.980 58.200 0.384 0.000 0.936 305 S CB -0.060 63.307 63.200 0.278 0.000 0.766 305 S HN 0.338 nan 8.310 nan 0.000 0.528 306 V N 2.350 122.471 119.914 0.346 0.000 2.307 306 V HA 0.054 4.174 4.120 -0.000 0.000 0.245 306 V C -1.937 174.266 176.094 0.182 0.000 1.045 306 V CA 0.850 63.351 62.300 0.336 0.000 1.024 306 V CB -1.395 30.601 31.823 0.290 0.000 0.651 306 V HN 0.394 nan 8.190 nan 0.000 0.449 307 P HA 0.235 nan 4.420 nan 0.000 0.282 307 P C -2.552 174.634 177.300 -0.190 0.000 1.274 307 P CA -1.623 61.363 63.100 -0.189 0.000 0.770 307 P CB 0.573 31.870 31.700 -0.671 0.000 0.867 308 P HA 0.182 nan 4.420 nan 0.000 0.274 308 P C -0.277 176.453 177.300 -0.949 0.000 1.256 308 P CA 0.125 62.851 63.100 -0.623 0.000 0.795 308 P CB 0.928 32.287 31.700 -0.568 0.000 1.038 309 S N -1.743 113.226 115.700 -1.218 0.000 2.755 309 S HA 0.180 4.650 4.470 -0.000 0.000 0.286 309 S C 1.235 175.542 174.600 -0.488 0.000 1.207 309 S CA -0.359 57.370 58.200 -0.785 0.000 0.892 309 S CB -0.464 62.648 63.200 -0.146 0.000 1.240 309 S HN 0.687 nan 8.310 nan 0.000 0.525 310 H N 1.416 120.447 119.070 -0.065 0.000 2.394 310 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 310 H C 1.598 176.974 175.328 0.080 0.000 1.113 310 H CA 2.485 58.615 56.048 0.136 0.000 1.277 310 H CB -1.137 28.731 29.762 0.177 0.000 1.370 310 H HN 0.618 nan 8.280 nan 0.000 0.506 311 F N 0.125 119.706 119.950 -0.615 0.000 2.811 311 F HA 0.484 5.011 4.527 0.000 0.000 0.301 311 F C 1.472 177.104 175.800 -0.280 0.000 1.151 311 F CA 0.093 57.817 58.000 -0.461 0.000 1.412 311 F CB 0.056 38.634 39.000 -0.704 0.000 1.113 311 F HN 0.543 nan 8.300 nan 0.000 0.579 312 G N 0.205 108.685 108.800 -0.534 0.000 2.826 312 G HA2 0.276 4.236 3.960 -0.000 0.000 0.233 312 G HA3 0.276 4.236 3.960 -0.000 0.000 0.233 312 G C 0.722 175.210 174.900 -0.686 0.000 1.296 312 G CA 0.157 45.074 45.100 -0.305 0.000 1.001 312 G HN 1.673 nan 8.290 nan 0.000 0.576 313 G N 0.142 108.711 108.800 -0.385 0.000 2.496 313 G HA2 0.057 4.017 3.960 -0.000 0.000 0.243 313 G HA3 0.057 4.017 3.960 -0.000 0.000 0.243 313 G C 0.174 175.019 174.900 -0.092 0.000 1.176 313 G CA 0.934 45.943 45.100 -0.152 0.000 0.940 313 G HN 2.218 nan 8.290 nan 0.000 0.573 314 N N 1.659 120.304 118.700 -0.092 0.000 3.303 314 N HA 0.396 5.136 4.740 -0.000 0.000 0.304 314 N C 1.723 177.217 175.510 -0.026 0.000 1.302 314 N CA 0.250 53.243 53.050 -0.095 0.000 1.213 314 N CB -0.622 37.793 38.487 -0.119 0.000 1.481 314 N HN 0.491 nan 8.380 nan 0.000 0.546 315 I N -0.081 120.480 120.570 -0.015 0.000 2.394 315 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 315 I C 0.069 176.261 176.117 0.126 0.000 1.136 315 I CA 0.437 61.773 61.300 0.061 0.000 1.425 315 I CB -0.177 37.792 38.000 -0.052 0.000 1.079 315 I HN 0.264 nan 8.210 nan 0.000 0.425 316 D N 2.095 122.573 120.400 0.131 0.000 2.689 316 D HA -0.199 4.441 4.640 -0.000 0.000 0.237 316 D C -0.158 176.248 176.300 0.177 0.000 1.148 316 D CA 0.642 54.785 54.000 0.238 0.000 0.656 316 D CB -1.655 39.337 40.800 0.320 0.000 1.050 316 D HN 0.321 nan 8.370 nan 0.000 0.426 317 N N 0.986 119.721 118.700 0.059 0.000 2.426 317 N HA 0.071 4.811 4.740 -0.000 0.000 0.257 317 N C 1.384 176.698 175.510 -0.327 0.000 1.002 317 N CA -0.737 52.240 53.050 -0.122 0.000 0.942 317 N CB 0.412 38.847 38.487 -0.086 0.000 1.112 317 N HN 0.342 nan 8.380 nan 0.000 0.499 318 W N 4.361 125.370 121.300 -0.486 0.000 2.424 318 W HA -0.093 4.566 4.660 -0.000 0.000 0.264 318 W C 0.363 176.566 176.519 -0.527 0.000 1.229 318 W CA 0.026 56.765 57.345 -1.011 0.000 1.208 318 W CB -0.358 28.770 29.460 -0.552 0.000 1.127 318 W HN 0.472 nan 8.180 nan 0.000 0.588 319 R N 0.922 120.961 120.500 -0.768 0.000 2.276 319 R HA 0.114 4.454 4.340 -0.000 0.000 0.203 319 R C 1.000 177.186 176.300 -0.190 0.000 1.017 319 R CA 0.443 56.180 56.100 -0.605 0.000 1.010 319 R CB -0.252 29.532 30.300 -0.860 0.000 0.900 319 R HN 0.189 nan 8.270 nan 0.000 0.469 320 I N 1.542 122.064 120.570 -0.080 0.000 2.204 320 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 320 I C 0.654 176.889 176.117 0.196 0.000 1.153 320 I CA -0.268 61.080 61.300 0.081 0.000 1.546 320 I CB 0.228 38.304 38.000 0.126 0.000 1.490 320 I HN 0.135 nan 8.210 nan 0.000 0.697 321 G N 3.449 112.332 108.800 0.138 0.000 3.058 321 G HA2 0.292 4.252 3.960 -0.000 0.000 0.282 321 G HA3 0.292 4.252 3.960 -0.000 0.000 0.282 321 G C -0.939 174.014 174.900 0.089 0.000 1.248 321 G CA -0.744 44.436 45.100 0.134 0.000 0.822 321 G HN 0.280 nan 8.290 nan 0.000 0.579 322 K N 0.055 120.486 120.400 0.051 0.000 2.484 322 K HA 0.366 4.686 4.320 -0.000 0.000 0.280 322 K C 1.202 177.806 176.600 0.006 0.000 1.013 322 K CA 1.418 57.714 56.287 0.015 0.000 1.029 322 K CB -0.007 32.496 32.500 0.006 0.000 0.902 322 K HN 1.574 nan 8.250 nan 0.000 0.481 323 G N 1.808 110.598 108.800 -0.016 0.000 2.199 323 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.254 323 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.254 323 G C 0.044 174.914 174.900 -0.049 0.000 0.982 323 G CA 0.113 45.195 45.100 -0.030 0.000 0.632 323 G HN 0.923 nan 8.290 nan 0.000 0.529 324 A N -0.220 122.578 122.820 -0.037 0.000 2.316 324 A HA 0.857 5.177 4.320 -0.000 0.000 0.284 324 A C 0.504 178.041 177.584 -0.079 0.000 1.115 324 A CA 1.053 53.057 52.037 -0.055 0.000 0.812 324 A CB 0.997 19.985 19.000 -0.019 0.000 1.064 324 A HN 0.675 nan 8.150 nan 0.000 0.489 328 Y N 3.393 123.802 120.300 0.182 0.000 2.446 328 Y HA 0.622 5.172 4.550 0.000 0.000 0.345 328 Y C -2.546 173.417 175.900 0.104 0.000 0.984 328 Y CA -2.872 55.301 58.100 0.121 0.000 1.058 328 Y CB 2.116 40.651 38.460 0.124 0.000 1.220 328 Y HN 0.202 nan 8.280 nan 0.000 0.455 329 P HA 0.102 nan 4.420 nan 0.000 0.276 329 P C -0.631 176.774 177.300 0.175 0.000 1.235 329 P CA -0.064 63.135 63.100 0.165 0.000 0.772 329 P CB 1.450 33.238 31.700 0.145 0.000 0.871 330 V N 3.642 123.639 119.914 0.139 0.000 2.461 330 V HA 0.103 4.223 4.120 -0.000 0.000 0.275 330 V C 1.574 177.720 176.094 0.086 0.000 1.047 330 V CA 0.582 62.946 62.300 0.106 0.000 0.955 330 V CB 0.641 32.518 31.823 0.090 0.000 0.988 330 V HN 0.755 nan 8.190 nan 0.000 0.471 331 S N 2.996 118.737 115.700 0.069 0.000 2.578 331 S HA 0.312 4.782 4.470 -0.000 0.000 0.228 331 S C 0.010 174.625 174.600 0.026 0.000 1.022 331 S CA -0.260 57.976 58.200 0.061 0.000 0.967 331 S CB 0.637 63.896 63.200 0.098 0.000 0.914 331 S HN 0.372 nan 8.310 nan 0.000 0.515 332 V N 1.915 121.835 119.914 0.010 0.000 2.789 332 V HA 0.785 4.905 4.120 -0.000 0.000 0.311 332 V C 0.254 176.346 176.094 -0.003 0.000 1.073 332 V CA -1.069 61.228 62.300 -0.006 0.000 0.921 332 V CB 1.491 33.298 31.823 -0.027 0.000 1.009 332 V HN 0.495 nan 8.190 nan 0.000 0.426 333 A N 2.779 125.596 122.820 -0.006 0.000 2.584 333 A HA 0.465 4.785 4.320 -0.000 0.000 0.239 333 A C 1.555 179.129 177.584 -0.016 0.000 1.043 333 A CA 1.070 53.103 52.037 -0.008 0.000 0.756 333 A CB -0.631 18.363 19.000 -0.010 0.000 0.963 333 A HN 2.394 nan 8.150 nan 0.000 0.511 334 G N 1.094 109.884 108.800 -0.018 0.000 2.199 334 G HA2 0.072 4.032 3.960 -0.000 0.000 0.254 334 G HA3 0.072 4.032 3.960 -0.000 0.000 0.254 334 G C 1.658 176.539 174.900 -0.031 0.000 0.982 334 G CA 1.019 46.099 45.100 -0.033 0.000 0.632 334 G HN 2.826 nan 8.290 nan 0.000 0.529 335 G N 0.334 109.129 108.800 -0.008 0.000 4.754 335 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.222 335 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.222 335 G C 0.745 175.646 174.900 0.002 0.000 1.377 335 G CA 0.906 46.014 45.100 0.014 0.000 0.942 335 G HN 1.998 nan 8.290 nan 0.000 0.671 336 L N -1.018 120.198 121.223 -0.013 0.000 3.386 336 L HA -0.109 4.231 4.340 -0.000 0.000 0.686 336 L C 0.213 177.091 176.870 0.014 0.000 1.220 336 L CA 0.329 55.155 54.840 -0.023 0.000 1.165 336 L CB -1.448 40.589 42.059 -0.038 0.000 1.730 336 L HN 0.721 nan 8.230 nan 0.000 0.889 337 F N 1.879 121.744 119.950 -0.141 0.000 2.396 337 F HA 0.654 5.181 4.527 -0.000 0.000 0.343 337 F C 0.707 176.418 175.800 -0.148 0.000 1.104 337 F CA 0.251 58.169 58.000 -0.135 0.000 1.161 337 F CB 1.310 40.236 39.000 -0.124 0.000 1.146 337 F HN 0.168 nan 8.300 nan 0.000 0.522 338 S N 4.091 119.295 115.700 -0.827 0.000 2.627 338 S HA 0.781 5.251 4.470 -0.000 0.000 0.283 338 S C -1.491 172.477 174.600 -1.053 0.000 1.127 338 S CA -0.775 56.964 58.200 -0.769 0.000 0.863 338 S CB 2.024 64.914 63.200 -0.517 0.000 1.121 338 S HN 0.702 nan 8.310 nan 0.000 0.479 339 V N 0.732 120.219 119.914 -0.712 0.000 2.932 339 V HA 0.940 5.060 4.120 -0.000 0.000 0.307 339 V C -0.178 175.739 176.094 -0.296 0.000 1.147 339 V CA 0.520 62.489 62.300 -0.551 0.000 0.951 339 V CB 1.449 32.891 31.823 -0.635 0.000 1.031 339 V HN 1.188 nan 8.190 nan 0.000 0.426 340 G N 3.456 112.172 108.800 -0.141 0.000 2.510 340 G HA2 0.442 4.402 3.960 -0.000 0.000 0.277 340 G HA3 0.442 4.402 3.960 -0.000 0.000 0.277 340 G C -0.425 174.523 174.900 0.080 0.000 1.223 340 G CA 0.414 45.501 45.100 -0.021 0.000 0.887 340 G HN 1.364 nan 8.290 nan 0.000 0.485 341 D N 0.614 121.088 120.400 0.124 0.000 2.704 341 D HA -0.105 4.535 4.640 -0.000 0.000 0.232 341 D C -1.827 174.533 176.300 0.101 0.000 1.183 341 D CA 0.786 54.928 54.000 0.238 0.000 0.647 341 D CB -0.495 40.381 40.800 0.126 0.000 1.013 341 D HN 0.310 nan 8.370 nan 0.000 0.415 342 P HA 0.095 nan 4.420 nan 0.000 0.271 342 P C -0.547 176.789 177.300 0.059 0.000 1.216 342 P CA 0.487 63.592 63.100 0.009 0.000 0.776 342 P CB 0.449 32.200 31.700 0.086 0.000 0.881 343 H N 0.657 119.522 119.070 -0.341 0.000 2.600 343 H HA 0.430 4.986 4.556 -0.000 0.000 0.357 343 H C 0.706 175.795 175.328 -0.397 0.000 1.106 343 H CA -1.027 54.772 56.048 -0.415 0.000 1.193 343 H CB 2.185 31.491 29.762 -0.761 0.000 1.594 343 H HN 0.407 nan 8.280 nan 0.000 0.526 344 A N 2.460 125.217 122.820 -0.105 0.000 1.975 344 A HA 0.142 4.462 4.320 -0.000 0.000 0.215 344 A C 0.386 177.943 177.584 -0.045 0.000 1.170 344 A CA 0.661 52.643 52.037 -0.093 0.000 0.656 344 A CB 0.385 19.331 19.000 -0.092 0.000 0.821 344 A HN 0.462 nan 8.150 nan 0.000 0.449 345 S N -1.783 113.900 115.700 -0.029 0.000 2.547 345 S HA 0.604 5.074 4.470 -0.000 0.000 0.270 345 S C -1.039 173.618 174.600 0.096 0.000 1.150 345 S CA -0.659 57.548 58.200 0.013 0.000 0.850 345 S CB 1.767 64.881 63.200 -0.144 0.000 1.118 345 S HN 0.508 nan 8.310 nan 0.000 0.461 346 Q N 0.301 120.177 119.800 0.126 0.000 2.545 346 Q HA 0.530 4.870 4.340 -0.000 0.000 0.273 346 Q C -1.097 174.880 176.000 -0.038 0.000 0.975 346 Q CA -0.664 55.194 55.803 0.092 0.000 0.876 346 Q CB 1.588 30.531 28.738 0.342 0.000 1.472 346 Q HN 0.888 nan 8.270 nan 0.000 0.389 347 G N 1.183 109.963 108.800 -0.034 0.000 2.462 347 G HA2 0.344 4.303 3.960 -0.000 0.000 0.319 347 G HA3 0.344 4.303 3.960 -0.000 0.000 0.319 347 G C -0.766 174.214 174.900 0.133 0.000 1.171 347 G CA -0.365 44.711 45.100 -0.039 0.000 0.920 347 G HN 0.583 nan 8.290 nan 0.000 0.499 348 D N 0.084 120.607 120.400 0.205 0.000 2.346 348 D HA 0.302 4.942 4.640 -0.000 0.000 0.260 348 D C 1.181 177.544 176.300 0.106 0.000 1.252 348 D CA 1.372 55.522 54.000 0.249 0.000 0.895 348 D CB 1.182 42.176 40.800 0.323 0.000 1.097 348 D HN 0.625 nan 8.370 nan 0.000 0.489 349 S N 1.806 117.548 115.700 0.069 0.000 1.277 349 S HA -0.173 4.297 4.470 -0.000 0.000 0.252 349 S C 0.482 175.058 174.600 -0.040 0.000 0.699 349 S CA 0.474 58.642 58.200 -0.053 0.000 1.014 349 S CB -1.203 61.920 63.200 -0.128 0.000 1.045 349 S HN 0.592 nan 8.310 nan 0.000 0.488 353 G N 1.113 109.929 108.800 0.027 0.000 2.284 353 G HA2 0.240 4.200 3.960 -0.000 0.000 0.201 353 G HA3 0.240 4.200 3.960 -0.000 0.000 0.201 353 G C 0.090 175.208 174.900 0.364 0.000 0.998 353 G CA 0.717 45.906 45.100 0.148 0.000 0.651 353 G HN 2.095 nan 8.290 nan 0.000 0.489 354 T N -2.009 112.616 114.554 0.119 0.000 2.816 354 T HA 0.929 5.279 4.350 -0.000 0.000 0.299 354 T C 0.232 174.869 174.700 -0.104 0.000 1.230 354 T CA 0.481 62.625 62.100 0.073 0.000 1.007 354 T CB 1.809 70.664 68.868 -0.021 0.000 1.289 354 T HN 1.694 nan 8.240 nan 0.000 0.508 355 A N 0.836 123.486 122.820 -0.285 0.000 2.829 355 A HA 0.815 5.135 4.320 -0.000 0.000 0.248 355 A C 0.235 177.616 177.584 -0.338 0.000 1.654 355 A CA -1.108 50.702 52.037 -0.379 0.000 0.860 355 A CB -0.045 18.451 19.000 -0.841 0.000 1.696 355 A HN 0.888 nan 8.150 nan 0.000 0.576 356 I N 1.736 122.113 120.570 -0.322 0.000 2.278 356 I HA 0.099 4.269 4.170 -0.000 0.000 0.296 356 I C -0.297 175.704 176.117 -0.194 0.000 1.121 356 I CA -0.032 61.111 61.300 -0.263 0.000 1.267 356 I CB 0.088 37.907 38.000 -0.301 0.000 1.447 356 I HN 0.417 nan 8.210 nan 0.000 0.509 357 E N 5.583 125.684 120.200 -0.164 0.000 2.217 357 E HA 0.171 4.521 4.350 -0.000 0.000 0.279 357 E C -0.763 175.853 176.600 0.027 0.000 1.068 357 E CA -0.005 56.369 56.400 -0.043 0.000 0.882 357 E CB 1.649 31.287 29.700 -0.104 0.000 1.039 357 E HN 0.525 nan 8.360 nan 0.000 0.418 358 C N 2.943 122.281 119.300 0.064 0.000 2.871 358 C HA 0.239 4.699 4.460 -0.000 0.000 0.378 358 C C -0.043 174.982 174.990 0.059 0.000 1.052 358 C CA -0.497 58.551 59.018 0.049 0.000 1.250 358 C CB 1.067 28.808 27.740 0.002 0.000 1.689 358 C HN 0.691 nan 8.230 nan 0.000 0.506 359 S N 4.585 120.332 115.700 0.079 0.000 2.549 359 S HA 0.570 5.040 4.470 -0.000 0.000 0.286 359 S C -0.419 174.225 174.600 0.074 0.000 1.314 359 S CA 0.034 58.292 58.200 0.096 0.000 1.062 359 S CB 0.242 63.507 63.200 0.108 0.000 0.865 359 S HN 0.625 nan 8.310 nan 0.000 0.498 360 L N 1.944 123.235 121.223 0.112 0.000 2.393 360 L HA 0.538 4.878 4.340 -0.000 0.000 0.260 360 L C -0.375 176.640 176.870 0.241 0.000 1.002 360 L CA -0.738 54.172 54.840 0.116 0.000 0.818 360 L CB 2.583 44.633 42.059 -0.015 0.000 1.369 360 L HN 0.466 nan 8.230 nan 0.000 0.412 361 T N 0.549 115.235 114.554 0.219 0.000 2.807 361 T HA 0.634 4.984 4.350 -0.000 0.000 0.279 361 T C -0.044 174.816 174.700 0.268 0.000 0.993 361 T CA -0.563 61.678 62.100 0.234 0.000 0.970 361 T CB 1.796 70.759 68.868 0.159 0.000 0.950 361 T HN 0.741 nan 8.240 nan 0.000 0.441 362 G N 1.304 110.275 108.800 0.286 0.000 2.453 362 G HA2 0.616 4.576 3.960 -0.000 0.000 0.323 362 G HA3 0.616 4.576 3.960 -0.000 0.000 0.323 362 G C -0.812 173.949 174.900 -0.231 0.000 1.198 362 G CA -0.551 44.545 45.100 -0.007 0.000 0.959 362 G HN 0.607 nan 8.290 nan 0.000 0.482 363 T N 0.941 115.245 114.554 -0.418 0.000 2.797 363 T HA 0.621 4.971 4.350 -0.000 0.000 0.279 363 T C -1.142 173.232 174.700 -0.543 0.000 0.991 363 T CA 0.029 61.983 62.100 -0.243 0.000 0.979 363 T CB 0.739 69.625 68.868 0.030 0.000 0.943 363 T HN 0.280 nan 8.240 nan 0.000 0.444 364 F N 1.331 121.239 119.950 -0.071 0.000 2.563 364 F HA 0.560 5.087 4.527 0.000 0.000 0.316 364 F C 0.254 175.757 175.800 -0.496 0.000 1.076 364 F CA -1.098 56.686 58.000 -0.360 0.000 0.921 364 F CB 2.065 40.670 39.000 -0.658 0.000 1.209 364 F HN 0.328 nan 8.300 nan 0.000 0.462 365 Q N 1.811 121.281 119.800 -0.550 0.000 2.337 365 Q HA 0.571 4.911 4.340 -0.000 0.000 0.266 365 Q C -1.934 173.580 176.000 -0.811 0.000 1.023 365 Q CA -0.676 54.639 55.803 -0.813 0.000 0.829 365 Q CB 1.564 29.702 28.738 -1.000 0.000 1.306 365 Q HN 0.606 nan 8.270 nan 0.000 0.449 366 F N 3.949 123.681 119.950 -0.362 0.000 2.426 366 F HA 0.518 5.045 4.527 0.000 0.000 0.348 366 F C -0.172 175.493 175.800 -0.225 0.000 1.124 366 F CA -0.556 57.277 58.000 -0.278 0.000 1.008 366 F CB 1.115 39.950 39.000 -0.275 0.000 1.139 366 F HN 0.337 nan 8.300 nan 0.000 0.452 367 I N 4.739 125.279 120.570 -0.050 0.000 2.447 367 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 367 I C -1.197 174.844 176.117 -0.126 0.000 1.023 367 I CA -0.974 60.259 61.300 -0.111 0.000 1.083 367 I CB 2.026 39.946 38.000 -0.133 0.000 1.245 367 I HN 0.345 nan 8.210 nan 0.000 0.434 368 L N 6.978 128.103 121.223 -0.163 0.000 2.276 368 L HA 0.381 4.721 4.340 -0.000 0.000 0.286 368 L C -0.547 176.160 176.870 -0.272 0.000 1.061 368 L CA 0.166 54.937 54.840 -0.116 0.000 0.807 368 L CB 0.181 42.212 42.059 -0.048 0.000 1.177 368 L HN 0.435 nan 8.230 nan 0.000 0.429 369 H N 5.195 124.305 119.070 0.067 0.000 2.581 369 H HA 0.330 4.886 4.556 -0.000 0.000 0.308 369 H C -0.430 174.922 175.328 0.039 0.000 1.040 369 H CA -0.963 55.118 56.048 0.054 0.000 1.231 369 H CB 1.014 30.817 29.762 0.068 0.000 1.396 369 H HN 0.405 nan 8.280 nan 0.000 0.467 370 K N 2.196 122.655 120.400 0.099 0.000 2.295 370 K HA -0.007 4.313 4.320 -0.000 0.000 0.270 370 K C 1.341 177.981 176.600 0.067 0.000 1.011 370 K CA -0.249 56.077 56.287 0.066 0.000 0.953 370 K CB 1.643 34.165 32.500 0.038 0.000 0.956 370 K HN 0.613 nan 8.250 nan 0.000 0.477 371 K N 1.998 122.428 120.400 0.050 0.000 2.059 371 K HA -0.254 4.066 4.320 -0.000 0.000 0.212 371 K C 1.659 178.274 176.600 0.025 0.000 1.050 371 K CA 1.957 58.266 56.287 0.036 0.000 0.927 371 K CB -0.099 32.418 32.500 0.029 0.000 0.714 371 K HN 0.637 nan 8.250 nan 0.000 0.447 372 A N 0.934 123.767 122.820 0.022 0.000 2.076 372 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 372 A C 1.214 178.805 177.584 0.013 0.000 1.160 372 A CA 1.913 53.958 52.037 0.014 0.000 0.653 372 A CB -0.205 18.802 19.000 0.013 0.000 0.801 372 A HN 0.415 nan 8.150 nan 0.000 0.455 373 D N -0.677 119.738 120.400 0.025 0.000 2.349 373 D HA 0.151 4.791 4.640 -0.000 0.000 0.214 373 D C 1.614 177.923 176.300 0.014 0.000 1.063 373 D CA 0.112 54.129 54.000 0.028 0.000 0.847 373 D CB 0.141 40.975 40.800 0.056 0.000 0.933 373 D HN 0.463 nan 8.370 nan 0.000 0.513 374 L N 0.541 121.764 121.223 0.000 0.000 2.156 374 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 374 L C -1.414 175.416 176.870 -0.066 0.000 1.095 374 L CA 0.351 55.168 54.840 -0.039 0.000 0.770 374 L CB -1.587 40.450 42.059 -0.036 0.000 0.914 374 L HN -0.165 nan 8.230 nan 0.000 0.439 375 P HA 0.027 nan 4.420 nan 0.000 0.266 375 P C 0.745 177.995 177.300 -0.084 0.000 1.195 375 P CA 1.332 64.391 63.100 -0.069 0.000 0.768 375 P CB 0.528 32.199 31.700 -0.049 0.000 0.838 376 G N 1.007 109.738 108.800 -0.114 0.000 2.143 376 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.249 376 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.249 376 G C 0.256 175.071 174.900 -0.141 0.000 0.981 376 G CA 0.407 45.434 45.100 -0.121 0.000 0.665 376 G HN 0.867 nan 8.290 nan 0.000 0.528 377 T N -4.046 110.405 114.554 -0.171 0.000 2.888 377 T HA 0.743 5.093 4.350 -0.000 0.000 0.288 377 T C -1.766 172.753 174.700 -0.300 0.000 1.063 377 T CA -0.973 61.010 62.100 -0.196 0.000 1.010 377 T CB 2.624 71.395 68.868 -0.162 0.000 1.214 377 T HN -0.151 nan 8.240 nan 0.000 0.533 378 P HA 0.125 nan 4.420 nan 0.000 0.228 378 P C 0.978 178.026 177.300 -0.419 0.000 1.151 378 P CA 0.734 63.516 63.100 -0.530 0.000 0.770 378 P CB -0.108 31.214 31.700 -0.630 0.000 0.786 379 L N -1.998 119.007 121.223 -0.363 0.000 2.628 379 L HA 0.273 4.613 4.340 -0.000 0.000 0.229 379 L C 0.903 177.662 176.870 -0.184 0.000 1.137 379 L CA -0.638 54.012 54.840 -0.316 0.000 0.909 379 L CB -0.536 41.297 42.059 -0.377 0.000 1.137 379 L HN -0.149 nan 8.230 nan 0.000 0.470 380 A N 0.856 123.576 122.820 -0.166 0.000 2.545 380 A HA -0.034 4.286 4.320 -0.000 0.000 0.253 380 A C 0.852 178.450 177.584 0.024 0.000 1.074 380 A CA 0.365 52.347 52.037 -0.092 0.000 0.760 380 A CB -0.268 18.648 19.000 -0.141 0.000 1.005 380 A HN 0.550 nan 8.150 nan 0.000 0.506 381 D N -0.063 120.353 120.400 0.028 0.000 2.737 381 D HA -0.171 4.469 4.640 -0.000 0.000 0.233 381 D C -0.270 176.035 176.300 0.010 0.000 1.155 381 D CA 1.020 55.063 54.000 0.072 0.000 0.667 381 D CB -1.252 39.665 40.800 0.196 0.000 1.060 381 D HN 0.652 nan 8.370 nan 0.000 0.427 382 L N 0.654 121.835 121.223 -0.070 0.000 2.477 382 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 382 L C 0.918 177.676 176.870 -0.186 0.000 1.157 382 L CA 0.868 55.575 54.840 -0.221 0.000 0.889 382 L CB 0.946 42.842 42.059 -0.271 0.000 1.158 382 L HN 0.101 nan 8.230 nan 0.000 0.473 383 Q N 5.489 125.157 119.800 -0.220 0.000 2.139 383 Q HA 0.210 4.550 4.340 -0.000 0.000 0.219 383 Q C -1.324 174.762 176.000 0.143 0.000 0.805 383 Q CA 0.101 55.904 55.803 -0.000 0.000 1.024 383 Q CB 0.550 29.320 28.738 0.052 0.000 1.163 383 Q HN 0.781 nan 8.270 nan 0.000 0.485 384 Y N -2.954 117.406 120.300 0.101 0.000 2.705 384 Y HA 0.729 5.278 4.550 -0.000 0.000 0.332 384 Y C -3.002 172.992 175.900 0.158 0.000 1.221 384 Y CA -3.219 54.981 58.100 0.167 0.000 1.059 384 Y CB 0.276 38.809 38.460 0.121 0.000 1.298 384 Y HN -0.259 nan 8.280 nan 0.000 0.459 385 P HA 0.234 nan 4.420 nan 0.000 0.276 385 P C -1.155 176.355 177.300 0.350 0.000 1.253 385 P CA 0.165 63.399 63.100 0.224 0.000 0.766 385 P CB 0.961 32.815 31.700 0.256 0.000 0.845 386 L N 5.187 126.478 121.223 0.113 0.000 2.313 386 L HA 0.528 4.868 4.340 -0.000 0.000 0.283 386 L C -1.154 175.864 176.870 0.246 0.000 1.013 386 L CA -0.703 54.256 54.840 0.199 0.000 0.816 386 L CB 1.129 43.220 42.059 0.053 0.000 1.236 386 L HN 0.232 nan 8.230 nan 0.000 0.419 387 L N 4.625 125.985 121.223 0.228 0.000 2.307 387 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 387 L C -0.697 176.249 176.870 0.127 0.000 1.023 387 L CA -0.286 54.641 54.840 0.145 0.000 0.810 387 L CB 1.344 43.466 42.059 0.105 0.000 1.231 387 L HN 0.775 nan 8.230 nan 0.000 0.423 388 E N 3.072 123.288 120.200 0.027 0.000 2.210 388 E HA 0.450 4.800 4.350 -0.000 0.000 0.266 388 E C -1.129 175.321 176.600 -0.250 0.000 0.883 388 E CA -0.518 55.730 56.400 -0.253 0.000 0.761 388 E CB 1.762 31.275 29.700 -0.311 0.000 1.156 388 E HN 0.736 nan 8.360 nan 0.000 0.412 389 T N 0.049 114.416 114.554 -0.312 0.000 2.804 389 T HA 0.156 4.506 4.350 -0.000 0.000 0.272 389 T C 1.103 175.656 174.700 -0.246 0.000 0.986 389 T CA -0.552 61.416 62.100 -0.220 0.000 0.999 389 T CB 1.224 69.992 68.868 -0.166 0.000 1.307 389 T HN 0.551 nan 8.240 nan 0.000 0.586 390 Q N -0.198 119.507 119.800 -0.159 0.000 2.135 390 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 390 Q C 0.586 176.498 176.000 -0.147 0.000 0.981 390 Q CA 2.018 57.741 55.803 -0.134 0.000 0.856 390 Q CB -0.060 28.632 28.738 -0.077 0.000 0.902 390 Q HN 0.668 nan 8.270 nan 0.000 0.425 391 D N -0.742 119.575 120.400 -0.138 0.000 2.469 391 D HA 0.186 4.826 4.640 -0.000 0.000 0.213 391 D C -0.524 175.708 176.300 -0.113 0.000 1.135 391 D CA 0.197 54.137 54.000 -0.101 0.000 0.834 391 D CB 0.692 41.461 40.800 -0.051 0.000 1.009 391 D HN 0.254 nan 8.370 nan 0.000 0.507 392 E N -0.560 119.517 120.200 -0.205 0.000 2.408 392 E HA 0.400 4.750 4.350 -0.000 0.000 0.275 392 E C -1.163 175.240 176.600 -0.328 0.000 0.935 392 E CA -0.804 55.495 56.400 -0.168 0.000 0.775 392 E CB 2.036 31.666 29.700 -0.117 0.000 1.277 392 E HN -0.103 nan 8.360 nan 0.000 0.455 393 W N 1.046 122.298 121.300 -0.080 0.000 2.573 393 W HA 0.550 5.210 4.660 0.000 0.000 0.326 393 W C -0.828 175.536 176.519 -0.259 0.000 1.049 393 W CA -0.618 56.617 57.345 -0.182 0.000 1.220 393 W CB 1.563 30.842 29.460 -0.301 0.000 1.373 393 W HN 0.114 nan 8.180 nan 0.000 0.507 394 V N 5.020 124.908 119.914 -0.044 0.000 2.525 394 V HA 0.389 4.509 4.120 -0.000 0.000 0.299 394 V C -0.695 175.192 176.094 -0.345 0.000 1.034 394 V CA -0.898 61.261 62.300 -0.234 0.000 0.863 394 V CB 1.094 32.738 31.823 -0.298 0.000 0.999 394 V HN 0.251 nan 8.190 nan 0.000 0.423 395 L N 4.352 125.332 121.223 -0.405 0.000 2.325 395 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 395 L C -0.346 176.205 176.870 -0.531 0.000 1.023 395 L CA -0.432 54.196 54.840 -0.353 0.000 0.811 395 L CB 1.258 43.111 42.059 -0.344 0.000 1.249 395 L HN 0.597 nan 8.230 nan 0.000 0.431 396 H N 0.877 119.834 119.070 -0.188 0.000 2.581 396 H HA 0.624 5.180 4.556 -0.000 0.000 0.308 396 H C 0.352 175.226 175.328 -0.757 0.000 1.040 396 H CA -0.357 55.474 56.048 -0.362 0.000 1.231 396 H CB 1.203 30.829 29.762 -0.226 0.000 1.396 396 H HN 0.756 nan 8.280 nan 0.000 0.467 397 G N 2.297 110.754 108.800 -0.572 0.000 2.412 397 G HA2 0.504 4.464 3.960 -0.000 0.000 0.318 397 G HA3 0.504 4.464 3.960 -0.000 0.000 0.318 397 G C -1.193 173.286 174.900 -0.702 0.000 1.146 397 G CA -0.340 44.414 45.100 -0.578 0.000 0.882 397 G HN 0.356 nan 8.290 nan 0.000 0.501 398 F N -0.750 119.226 119.950 0.043 0.000 2.620 398 F HA 0.415 4.942 4.527 0.000 0.000 0.320 398 F C 1.468 177.248 175.800 -0.033 0.000 1.069 398 F CA -0.943 57.088 58.000 0.051 0.000 0.953 398 F CB 1.570 40.617 39.000 0.077 0.000 1.322 398 F HN 0.393 nan 8.300 nan 0.000 0.479 399 S N -0.644 115.132 115.700 0.127 0.000 2.380 399 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 399 S C -0.486 173.720 174.600 -0.657 0.000 1.043 399 S CA 1.610 59.652 58.200 -0.262 0.000 1.038 399 S CB -0.457 62.574 63.200 -0.281 0.000 0.872 399 S HN 0.437 nan 8.310 nan 0.000 0.456 400 Y N -1.334 119.063 120.300 0.162 0.000 2.373 400 Y HA 0.622 5.172 4.550 0.000 0.000 0.336 400 Y C 0.721 176.775 175.900 0.257 0.000 0.979 400 Y CA -0.771 57.428 58.100 0.164 0.000 1.080 400 Y CB 1.086 39.630 38.460 0.141 0.000 1.190 400 Y HN -0.032 nan 8.280 nan 0.000 0.446 401 A N 2.211 125.223 122.820 0.320 0.000 1.883 401 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 401 A C 0.944 178.739 177.584 0.352 0.000 1.186 401 A CA 2.010 54.251 52.037 0.339 0.000 0.624 401 A CB -0.201 18.916 19.000 0.194 0.000 0.822 401 A HN 0.625 nan 8.150 nan 0.000 0.444 402 N N -0.890 117.948 118.700 0.231 0.000 2.716 402 N HA 0.228 4.968 4.740 -0.000 0.000 0.253 402 N C 0.108 175.690 175.510 0.121 0.000 1.170 402 N CA -0.495 52.611 53.050 0.093 0.000 0.807 402 N CB 0.672 38.995 38.487 -0.273 0.000 1.183 402 N HN 0.379 nan 8.380 nan 0.000 0.524 403 Y N 2.428 122.805 120.300 0.128 0.000 2.373 403 Y HA 0.104 4.654 4.550 -0.000 0.000 0.293 403 Y C 1.278 177.166 175.900 -0.020 0.000 1.129 403 Y CA 0.687 58.809 58.100 0.037 0.000 1.226 403 Y CB -0.209 38.258 38.460 0.011 0.000 1.000 403 Y HN 0.321 nan 8.280 nan 0.000 0.549 404 L N 0.761 121.568 121.223 -0.694 0.000 2.017 404 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 404 L C 2.925 179.652 176.870 -0.239 0.000 1.073 404 L CA 1.361 55.883 54.840 -0.530 0.000 0.745 404 L CB -0.926 40.887 42.059 -0.409 0.000 0.894 404 L HN 0.419 nan 8.230 nan 0.000 0.432 405 A N -0.193 122.519 122.820 -0.181 0.000 1.872 405 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 405 A C 2.169 179.703 177.584 -0.084 0.000 1.187 405 A CA 1.393 53.357 52.037 -0.120 0.000 0.614 405 A CB -0.370 18.554 19.000 -0.126 0.000 0.826 405 A HN 0.431 nan 8.150 nan 0.000 0.442 406 E N -0.318 119.844 120.200 -0.063 0.000 2.152 406 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 406 E C 1.422 177.965 176.600 -0.094 0.000 0.983 406 E CA 0.741 57.121 56.400 -0.033 0.000 0.818 406 E CB -0.114 29.622 29.700 0.061 0.000 0.758 406 E HN 0.571 nan 8.360 nan 0.000 0.467 407 L N -0.209 120.929 121.223 -0.142 0.000 2.607 407 L HA 0.230 4.570 4.340 -0.000 0.000 0.228 407 L C 1.032 177.844 176.870 -0.097 0.000 1.123 407 L CA 0.014 54.754 54.840 -0.166 0.000 0.890 407 L CB -0.130 41.804 42.059 -0.208 0.000 1.103 407 L HN 0.158 nan 8.230 nan 0.000 0.468 408 G N 0.897 109.647 108.800 -0.083 0.000 2.693 408 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.226 408 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.226 408 G C -2.004 172.865 174.900 -0.052 0.000 1.354 408 G CA -0.351 44.713 45.100 -0.060 0.000 0.873 408 G HN 0.058 nan 8.290 nan 0.000 0.562 409 P HA -0.007 nan 4.420 nan 0.000 0.217 409 P C 1.138 178.432 177.300 -0.011 0.000 1.148 409 P CA 1.828 64.913 63.100 -0.025 0.000 0.828 409 P CB 0.004 31.694 31.700 -0.017 0.000 0.783 410 D N -1.551 118.845 120.400 -0.006 0.000 2.349 410 D HA 0.088 4.728 4.640 -0.000 0.000 0.224 410 D C 1.760 178.079 176.300 0.031 0.000 1.029 410 D CA 0.330 54.339 54.000 0.015 0.000 0.879 410 D CB -0.463 40.345 40.800 0.013 0.000 0.906 410 D HN -0.062 nan 8.370 nan 0.000 0.528 411 A N 0.279 123.107 122.820 0.013 0.000 1.903 411 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 411 A C 1.985 179.677 177.584 0.180 0.000 1.191 411 A CA 1.573 53.643 52.037 0.054 0.000 0.638 411 A CB -0.571 18.408 19.000 -0.036 0.000 0.823 411 A HN 0.385 nan 8.150 nan 0.000 0.451 412 Q N -0.803 119.110 119.800 0.189 0.000 2.488 412 Q HA -0.048 4.292 4.340 -0.000 0.000 0.211 412 Q C 1.139 177.306 176.000 0.279 0.000 0.967 412 Q CA 0.761 56.730 55.803 0.278 0.000 0.926 412 Q CB -0.045 28.838 28.738 0.241 0.000 0.992 412 Q HN 0.690 nan 8.270 nan 0.000 0.506 413 N N -0.133 118.689 118.700 0.203 0.000 2.428 413 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 413 N C 1.911 177.545 175.510 0.208 0.000 1.028 413 N CA 1.311 54.501 53.050 0.233 0.000 0.877 413 N CB -0.193 38.380 38.487 0.143 0.000 1.064 413 N HN 0.150 nan 8.380 nan 0.000 0.434 414 S N 1.262 117.018 115.700 0.094 0.000 2.423 414 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 414 S C 1.988 176.564 174.600 -0.040 0.000 1.014 414 S CA 0.352 58.571 58.200 0.032 0.000 0.965 414 S CB -0.432 62.759 63.200 -0.014 0.000 0.785 414 S HN 0.155 nan 8.310 nan 0.000 0.495 415 I N 1.470 121.957 120.570 -0.138 0.000 2.264 415 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 415 I C 1.501 177.387 176.117 -0.385 0.000 1.111 415 I CA 0.900 61.990 61.300 -0.351 0.000 1.382 415 I CB -0.732 36.889 38.000 -0.632 0.000 1.060 415 I HN 0.257 nan 8.210 nan 0.000 0.418 416 F N 0.157 120.083 119.950 -0.040 0.000 2.604 416 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 416 F C 2.473 178.262 175.800 -0.018 0.000 1.131 416 F CA 0.970 58.960 58.000 -0.017 0.000 1.457 416 F CB -0.792 38.223 39.000 0.025 0.000 1.095 416 F HN 0.266 nan 8.300 nan 0.000 0.574 417 S N -1.579 114.175 115.700 0.090 0.000 2.539 417 S HA 0.178 4.648 4.470 -0.000 0.000 0.221 417 S C 1.040 175.633 174.600 -0.012 0.000 0.987 417 S CA -0.362 57.870 58.200 0.053 0.000 0.929 417 S CB -0.100 63.141 63.200 0.068 0.000 0.832 417 S HN 0.299 nan 8.310 nan 0.000 0.492 418 K N 1.596 121.961 120.400 -0.059 0.000 2.469 418 K HA 0.317 4.637 4.320 -0.000 0.000 0.204 418 K C -0.502 176.061 176.600 -0.062 0.000 1.047 418 K CA -0.146 56.133 56.287 -0.014 0.000 1.072 418 K CB 0.999 33.508 32.500 0.015 0.000 0.863 418 K HN 0.207 nan 8.250 nan 0.000 0.530 419 S N 1.183 116.670 115.700 -0.355 0.000 2.562 419 S HA 0.148 4.618 4.470 -0.000 0.000 0.281 419 S C 0.045 174.217 174.600 -0.714 0.000 1.333 419 S CA -0.209 57.485 58.200 -0.844 0.000 1.052 419 S CB 1.203 63.293 63.200 -1.850 0.000 0.884 419 S HN 0.160 nan 8.310 nan 0.000 0.506 420 S N 1.753 117.180 115.700 -0.455 0.000 2.584 420 S HA 0.315 4.785 4.470 -0.000 0.000 0.280 420 S C 0.379 175.096 174.600 0.195 0.000 1.162 420 S CA -0.767 57.403 58.200 -0.051 0.000 0.951 420 S CB 0.436 63.591 63.200 -0.076 0.000 1.108 420 S HN 0.620 nan 8.310 nan 0.000 0.464 421 L N 2.792 124.252 121.223 0.396 0.000 2.093 421 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 421 L C 1.688 178.615 176.870 0.094 0.000 1.085 421 L CA 1.112 56.105 54.840 0.254 0.000 0.755 421 L CB -0.318 41.862 42.059 0.202 0.000 0.904 421 L HN 0.656 nan 8.230 nan 0.000 0.435 422 D N 0.314 120.755 120.400 0.069 0.000 2.104 422 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 422 D C 2.349 178.627 176.300 -0.036 0.000 0.994 422 D CA 1.276 55.278 54.000 0.003 0.000 0.830 422 D CB -0.255 40.548 40.800 0.005 0.000 0.959 422 D HN 0.258 nan 8.370 nan 0.000 0.452 423 L N 0.510 121.697 121.223 -0.058 0.000 2.083 423 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 423 L C 2.503 179.310 176.870 -0.105 0.000 1.083 423 L CA 1.027 55.791 54.840 -0.126 0.000 0.752 423 L CB -0.413 41.479 42.059 -0.278 0.000 0.899 423 L HN -0.010 nan 8.230 nan 0.000 0.433 424 A N -0.067 122.724 122.820 -0.049 0.000 1.930 424 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 424 A C 2.195 179.762 177.584 -0.028 0.000 1.175 424 A CA 1.433 53.464 52.037 -0.010 0.000 0.627 424 A CB -0.572 18.477 19.000 0.081 0.000 0.815 424 A HN 0.319 nan 8.150 nan 0.000 0.443 425 L N -0.395 120.807 121.223 -0.035 0.000 2.093 425 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 425 L C 2.156 178.987 176.870 -0.065 0.000 1.085 425 L CA 1.865 56.660 54.840 -0.075 0.000 0.755 425 L CB -0.372 41.613 42.059 -0.124 0.000 0.904 425 L HN 0.163 nan 8.230 nan 0.000 0.435 426 K N -0.327 120.043 120.400 -0.050 0.000 2.063 426 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 426 K C 1.892 178.537 176.600 0.075 0.000 1.048 426 K CA 1.761 58.050 56.287 0.003 0.000 0.928 426 K CB -0.521 31.960 32.500 -0.031 0.000 0.713 426 K HN 0.441 nan 8.250 nan 0.000 0.442 427 D N 0.439 120.839 120.400 0.001 0.000 2.117 427 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 427 D C 1.697 177.959 176.300 -0.064 0.000 0.982 427 D CA 1.361 55.345 54.000 -0.026 0.000 0.828 427 D CB 0.051 40.820 40.800 -0.053 0.000 0.967 427 D HN 0.154 nan 8.370 nan 0.000 0.464 428 A N -0.384 122.411 122.820 -0.041 0.000 1.933 428 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 428 A C 2.153 179.805 177.584 0.112 0.000 1.175 428 A CA 1.261 53.298 52.037 -0.000 0.000 0.628 428 A CB -1.172 17.913 19.000 0.143 0.000 0.814 428 A HN 0.445 nan 8.150 nan 0.000 0.444 429 F N 0.949 120.885 119.950 -0.023 0.000 2.095 429 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 429 F C 2.318 178.125 175.800 0.012 0.000 1.104 429 F CA 2.034 60.021 58.000 -0.021 0.000 1.232 429 F CB -0.305 38.620 39.000 -0.124 0.000 0.987 429 F HN 0.119 nan 8.300 nan 0.000 0.475 430 R N 0.646 121.040 120.500 -0.178 0.000 2.096 430 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 430 R C 1.107 177.278 176.300 -0.216 0.000 1.127 430 R CA 1.076 57.027 56.100 -0.247 0.000 0.968 430 R CB -0.390 29.900 30.300 -0.017 0.000 0.861 430 R HN 0.295 nan 8.270 nan 0.000 0.440 434 H N 0.392 119.401 119.070 -0.103 0.000 2.321 434 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 434 H C 1.570 176.893 175.328 -0.008 0.000 1.087 434 H CA 2.186 58.213 56.048 -0.036 0.000 1.319 434 H CB -0.212 29.564 29.762 0.022 0.000 1.379 434 H HN 0.234 nan 8.280 nan 0.000 0.501 435 F N 1.353 121.336 119.950 0.055 0.000 2.126 435 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 435 F C 1.203 176.880 175.800 -0.204 0.000 1.096 435 F CA 0.688 58.645 58.000 -0.071 0.000 1.255 435 F CB -0.403 38.543 39.000 -0.090 0.000 0.997 435 F HN -0.011 nan 8.300 nan 0.000 0.479 439 T N -2.672 111.553 114.554 -0.549 0.000 2.958 439 T HA 0.159 4.509 4.350 -0.000 0.000 0.256 439 T C 1.006 175.330 174.700 -0.626 0.000 0.983 439 T CA 0.164 61.874 62.100 -0.651 0.000 0.924 439 T CB 0.364 68.631 68.868 -1.001 0.000 1.136 439 T HN -0.122 nan 8.240 nan 0.000 0.506 440 Q N 1.223 120.684 119.800 -0.565 0.000 2.159 440 Q HA 0.351 4.691 4.340 -0.000 0.000 0.217 440 Q C -0.189 175.683 176.000 -0.212 0.000 0.818 440 Q CA -0.143 55.393 55.803 -0.445 0.000 1.008 440 Q CB 0.315 28.704 28.738 -0.582 0.000 1.148 440 Q HN 0.484 nan 8.270 nan 0.000 0.491 441 N N 0.338 118.918 118.700 -0.201 0.000 2.776 441 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 441 N C -0.851 174.614 175.510 -0.074 0.000 1.111 441 N CA 0.575 53.552 53.050 -0.122 0.000 0.711 441 N CB -1.592 36.842 38.487 -0.088 0.000 1.065 441 N HN 0.294 nan 8.380 nan 0.000 0.556 442 L N 0.238 121.415 121.223 -0.077 0.000 2.334 442 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 442 L C 1.442 178.285 176.870 -0.044 0.000 1.036 442 L CA -0.746 54.075 54.840 -0.033 0.000 0.807 442 L CB 1.501 43.561 42.059 0.003 0.000 1.231 442 L HN 0.165 nan 8.230 nan 0.000 0.438 443 T N -2.826 111.714 114.554 -0.023 0.000 2.788 443 T HA 0.072 4.422 4.350 -0.000 0.000 0.287 443 T C 0.916 175.610 174.700 -0.010 0.000 1.007 443 T CA -0.429 61.659 62.100 -0.020 0.000 1.005 443 T CB 1.368 70.230 68.868 -0.009 0.000 1.012 443 T HN 0.764 nan 8.240 nan 0.000 0.530 444 E N 0.317 120.515 120.200 -0.005 0.000 2.049 444 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 444 E C 1.438 178.060 176.600 0.037 0.000 1.007 444 E CA 1.819 58.228 56.400 0.014 0.000 0.809 444 E CB -0.178 29.538 29.700 0.026 0.000 0.749 444 E HN 0.704 nan 8.360 nan 0.000 0.450 445 D N 0.210 120.629 120.400 0.032 0.000 2.178 445 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 445 D C 1.766 178.089 176.300 0.039 0.000 0.980 445 D CA 0.976 54.998 54.000 0.038 0.000 0.842 445 D CB -0.156 40.660 40.800 0.026 0.000 0.948 445 D HN 0.370 nan 8.370 nan 0.000 0.472 446 E N 0.665 120.884 120.200 0.030 0.000 2.047 446 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 446 E C 2.154 178.784 176.600 0.050 0.000 0.987 446 E CA 0.982 57.403 56.400 0.034 0.000 0.799 446 E CB -0.041 29.674 29.700 0.026 0.000 0.752 446 E HN 0.179 nan 8.360 nan 0.000 0.449 447 A N 0.965 123.814 122.820 0.049 0.000 1.877 447 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 447 A C 2.513 180.153 177.584 0.094 0.000 1.186 447 A CA 1.283 53.357 52.037 0.062 0.000 0.620 447 A CB -0.747 18.265 19.000 0.020 0.000 0.822 447 A HN 0.122 nan 8.150 nan 0.000 0.443 448 V N -0.467 119.511 119.914 0.107 0.000 2.343 448 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 448 V C 2.833 178.998 176.094 0.119 0.000 1.051 448 V CA 2.344 64.739 62.300 0.158 0.000 1.036 448 V CB -0.740 31.178 31.823 0.159 0.000 0.654 448 V HN 0.676 nan 8.190 nan 0.000 0.451 449 S N -0.799 114.950 115.700 0.081 0.000 2.348 449 S HA -0.106 4.364 4.470 -0.000 0.000 0.221 449 S C 1.084 175.724 174.600 0.067 0.000 1.033 449 S CA 0.980 59.216 58.200 0.061 0.000 1.010 449 S CB -0.351 62.874 63.200 0.041 0.000 0.891 449 S HN 0.300 nan 8.310 nan 0.000 0.442 453 I N -1.764 118.848 120.570 0.071 0.000 4.288 453 I HA 0.626 4.796 4.170 -0.000 0.000 0.331 453 I C 1.039 177.173 176.117 0.029 0.000 1.322 453 I CA 0.492 61.817 61.300 0.041 0.000 1.149 453 I CB 0.947 38.961 38.000 0.023 0.000 1.112 453 I HN 0.227 nan 8.210 nan 0.000 0.403 454 G N 1.389 110.210 108.800 0.035 0.000 4.765 454 G HA2 0.481 4.441 3.960 -0.000 0.000 0.276 454 G HA3 0.481 4.441 3.960 -0.000 0.000 0.276 454 G C -0.474 174.430 174.900 0.005 0.000 0.986 454 G CA 0.108 45.209 45.100 0.003 0.000 0.755 454 G HN 0.076 nan 8.290 nan 0.000 0.391 455 V N 0.831 120.763 119.914 0.030 0.000 2.709 455 V HA 0.500 4.620 4.120 -0.000 0.000 0.308 455 V C -1.453 174.608 176.094 -0.056 0.000 1.062 455 V CA -0.974 61.293 62.300 -0.055 0.000 0.901 455 V CB 2.338 34.109 31.823 -0.087 0.000 1.003 455 V HN 0.079 nan 8.190 nan 0.000 0.425 456 D N 3.105 123.407 120.400 -0.163 0.000 2.217 456 D HA 0.558 5.198 4.640 -0.000 0.000 0.243 456 D C -0.936 175.203 176.300 -0.268 0.000 1.054 456 D CA 0.029 53.980 54.000 -0.082 0.000 0.838 456 D CB 1.777 42.560 40.800 -0.028 0.000 1.162 456 D HN 0.236 nan 8.370 nan 0.000 0.472 457 F N 0.723 120.634 119.950 -0.065 0.000 2.436 457 F HA 0.613 5.140 4.527 0.000 0.000 0.340 457 F C 1.106 176.778 175.800 -0.214 0.000 1.113 457 F CA -0.518 57.394 58.000 -0.146 0.000 1.022 457 F CB 2.152 41.086 39.000 -0.111 0.000 1.128 457 F HN 0.236 nan 8.300 nan 0.000 0.466 458 G N 2.427 111.019 108.800 -0.347 0.000 2.658 458 G HA2 0.703 4.663 3.960 -0.000 0.000 0.292 458 G HA3 0.703 4.663 3.960 -0.000 0.000 0.292 458 G C -1.473 173.089 174.900 -0.563 0.000 1.320 458 G CA -0.859 43.986 45.100 -0.426 0.000 0.933 458 G HN 0.525 nan 8.290 nan 0.000 0.476 459 I N 1.304 121.750 120.570 -0.206 0.000 2.304 459 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 459 I C 1.323 177.500 176.117 0.100 0.000 1.018 459 I CA -0.414 60.832 61.300 -0.089 0.000 1.260 459 I CB 1.784 39.731 38.000 -0.090 0.000 1.390 459 I HN 0.527 nan 8.210 nan 0.000 0.475 460 T N 4.417 119.077 114.554 0.177 0.000 2.781 460 T HA -0.012 4.338 4.350 -0.000 0.000 0.252 460 T C 0.181 174.983 174.700 0.171 0.000 1.039 460 T CA 0.706 62.998 62.100 0.319 0.000 1.147 460 T CB -0.017 69.075 68.868 0.373 0.000 0.865 460 T HN 0.692 nan 8.240 nan 0.000 0.423 461 Q N 0.240 120.102 119.800 0.102 0.000 2.527 461 Q HA 0.540 4.880 4.340 -0.000 0.000 0.280 461 Q C -1.056 174.840 176.000 -0.173 0.000 0.977 461 Q CA -1.008 54.804 55.803 0.016 0.000 0.837 461 Q CB 1.607 30.425 28.738 0.133 0.000 1.454 461 Q HN 0.100 nan 8.270 nan 0.000 0.387 462 V N -0.700 118.952 119.914 -0.437 0.000 2.838 462 V HA 0.556 4.676 4.120 -0.000 0.000 0.363 462 V C 0.210 175.903 176.094 -0.669 0.000 1.324 462 V CA 0.320 61.894 62.300 -1.209 0.000 1.220 462 V CB 0.381 31.224 31.823 -1.634 0.000 1.328 462 V HN 1.083 nan 8.190 nan 0.000 0.595 463 V N -4.652 115.280 119.914 0.030 0.000 3.392 463 V HA 0.516 4.636 4.120 -0.000 0.000 0.294 463 V C 0.353 176.767 176.094 0.533 0.000 1.561 463 V CA 0.409 62.962 62.300 0.421 0.000 1.056 463 V CB 0.498 32.576 31.823 0.425 0.000 0.882 463 V HN 0.374 nan 8.190 nan 0.000 0.440 464 D N 1.232 121.939 120.400 0.513 0.000 2.501 464 D HA 0.467 5.107 4.640 -0.000 0.000 0.226 464 D C 1.705 178.180 176.300 0.292 0.000 1.198 464 D CA 0.916 55.148 54.000 0.387 0.000 0.830 464 D CB 0.996 41.957 40.800 0.268 0.000 1.014 464 D HN 0.635 nan 8.370 nan 0.000 0.496 465 G N 1.905 110.931 108.800 0.376 0.000 4.148 465 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.221 465 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.221 465 G C 0.603 175.331 174.900 -0.286 0.000 1.373 465 G CA -0.022 45.004 45.100 -0.123 0.000 0.940 465 G HN 0.378 nan 8.290 nan 0.000 0.610 466 N N 1.864 120.423 118.700 -0.236 0.000 2.482 466 N HA 0.351 5.091 4.740 -0.000 0.000 0.242 466 N C 0.048 175.693 175.510 0.225 0.000 1.100 466 N CA -0.483 52.505 53.050 -0.104 0.000 0.946 466 N CB -0.144 38.184 38.487 -0.266 0.000 1.227 466 N HN 0.346 nan 8.380 nan 0.000 0.508 467 W N 1.661 123.017 121.300 0.093 0.000 2.093 467 W HA 0.478 5.138 4.660 0.000 0.000 0.352 467 W C 1.042 177.679 176.519 0.196 0.000 1.294 467 W CA -1.005 56.419 57.345 0.131 0.000 1.290 467 W CB 0.299 29.820 29.460 0.101 0.000 1.149 467 W HN 0.398 nan 8.180 nan 0.000 0.606 468 G N 0.242 109.285 108.800 0.405 0.000 2.566 468 G HA2 0.599 4.559 3.960 -0.000 0.000 0.311 468 G HA3 0.599 4.559 3.960 -0.000 0.000 0.311 468 G C -2.034 172.956 174.900 0.150 0.000 1.322 468 G CA -0.600 44.687 45.100 0.311 0.000 0.969 468 G HN 0.236 nan 8.290 nan 0.000 0.490 469 V N 3.889 123.832 119.914 0.049 0.000 2.588 469 V HA 0.524 4.644 4.120 -0.000 0.000 0.304 469 V C -0.555 175.490 176.094 -0.082 0.000 1.042 469 V CA -0.954 61.319 62.300 -0.045 0.000 0.877 469 V CB 1.675 33.484 31.823 -0.023 0.000 0.996 469 V HN 0.937 nan 8.190 nan 0.000 0.425 470 H N 2.774 121.809 119.070 -0.059 0.000 2.529 470 H HA 0.880 5.436 4.556 -0.000 0.000 0.348 470 H C -0.602 174.579 175.328 -0.245 0.000 1.152 470 H CA -1.078 54.845 56.048 -0.209 0.000 1.202 470 H CB 2.252 31.854 29.762 -0.267 0.000 1.562 470 H HN 0.680 nan 8.280 nan 0.000 0.515 471 A N 2.744 125.378 122.820 -0.309 0.000 2.304 471 A HA 0.513 4.833 4.320 -0.000 0.000 0.314 471 A C -0.762 176.571 177.584 -0.418 0.000 1.187 471 A CA -0.713 50.940 52.037 -0.639 0.000 0.810 471 A CB 1.005 19.578 19.000 -0.711 0.000 1.183 471 A HN 0.458 nan 8.150 nan 0.000 0.487 472 V N 2.893 122.595 119.914 -0.355 0.000 2.417 472 V HA 0.613 4.733 4.120 -0.000 0.000 0.291 472 V C -0.273 175.737 176.094 -0.140 0.000 1.024 472 V CA -0.561 61.624 62.300 -0.191 0.000 0.861 472 V CB 1.343 33.099 31.823 -0.112 0.000 0.985 472 V HN 0.761 nan 8.190 nan 0.000 0.436 473 V N 5.377 125.274 119.914 -0.029 0.000 2.789 473 V HA 0.583 4.703 4.120 -0.000 0.000 0.311 473 V C -0.445 175.744 176.094 0.158 0.000 1.073 473 V CA -0.789 61.564 62.300 0.088 0.000 0.921 473 V CB 2.191 34.141 31.823 0.212 0.000 1.009 473 V HN 0.820 nan 8.190 nan 0.000 0.426 474 K N 4.467 124.943 120.400 0.127 0.000 2.249 474 K HA 0.356 4.676 4.320 -0.000 0.000 0.280 474 K C 0.771 177.517 176.600 0.244 0.000 1.033 474 K CA -0.301 56.053 56.287 0.113 0.000 0.946 474 K CB 1.470 33.993 32.500 0.038 0.000 1.005 474 K HN 0.623 nan 8.250 nan 0.000 0.469 475 K N 0.969 121.498 120.400 0.216 0.000 2.147 475 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 475 K C 1.791 178.572 176.600 0.301 0.000 1.049 475 K CA 1.496 57.981 56.287 0.330 0.000 0.936 475 K CB -0.034 32.546 32.500 0.132 0.000 0.722 475 K HN 0.786 nan 8.250 nan 0.000 0.446 476 G N 1.780 110.663 108.800 0.140 0.000 2.598 476 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 476 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 476 G C 1.443 176.367 174.900 0.039 0.000 1.131 476 G CA 0.359 45.509 45.100 0.084 0.000 0.785 476 G HN 0.424 nan 8.290 nan 0.000 0.539 477 I N -3.343 117.207 120.570 -0.035 0.000 2.676 477 I HA 0.298 4.468 4.170 -0.000 0.000 0.259 477 I C 0.274 176.257 176.117 -0.223 0.000 1.194 477 I CA -0.089 61.090 61.300 -0.201 0.000 1.473 477 I CB -0.115 37.658 38.000 -0.379 0.000 1.096 477 I HN -0.148 nan 8.210 nan 0.000 0.443 478 F N 2.607 122.587 119.950 0.050 0.000 2.379 478 F HA 0.423 4.950 4.527 -0.000 0.000 0.332 478 F C -0.812 175.005 175.800 0.029 0.000 1.096 478 F CA -2.084 55.941 58.000 0.042 0.000 1.105 478 F CB 0.085 39.123 39.000 0.063 0.000 1.189 478 F HN -0.142 nan 8.300 nan 0.000 0.515 479 P HA 0.177 nan 4.420 nan 0.000 0.236 479 P C 0.183 177.543 177.300 0.101 0.000 1.177 479 P CA 0.713 63.884 63.100 0.118 0.000 0.773 479 P CB 0.226 31.975 31.700 0.082 0.000 0.878 480 G N 1.687 110.557 108.800 0.116 0.000 2.705 480 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 480 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 480 G C -0.162 174.741 174.900 0.004 0.000 1.285 480 G CA -0.422 44.705 45.100 0.046 0.000 0.800 480 G HN 0.662 nan 8.290 nan 0.000 0.611 481 R N 0.000 120.477 120.500 -0.039 0.000 2.786 481 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 481 R CA 0.000 56.064 56.100 -0.061 0.000 0.921 481 R CB 0.000 30.242 30.300 -0.096 0.000 0.687 481 R HN 0.000 nan 8.270 nan 0.000 0.535