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 3jw7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GIS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.669 32.600 0.115 0.000 1.302 2 K N 4.542 124.946 120.400 0.008 0.000 2.468 2 K HA 0.612 4.927 4.320 -0.009 0.000 0.252 2 K C -1.280 175.305 176.600 -0.024 0.000 0.932 2 K CA -0.748 55.534 56.287 -0.009 0.000 0.794 2 K CB 2.559 35.053 32.500 -0.010 0.000 1.241 2 K HN 0.644 nan 8.250 nan 0.000 0.428 3 I N 3.269 123.816 120.570 -0.039 0.000 2.533 3 I HA -0.026 4.139 4.170 -0.009 0.000 0.284 3 I C 1.425 177.515 176.117 -0.045 0.000 1.109 3 I CA 0.384 61.654 61.300 -0.050 0.000 1.412 3 I CB 0.728 38.687 38.000 -0.067 0.000 1.396 3 I HN 0.686 nan 8.210 nan 0.000 0.543 4 K N 4.602 124.976 120.400 -0.042 0.000 2.190 4 K HA 0.065 4.380 4.320 -0.009 0.000 0.202 4 K C 0.393 176.953 176.600 -0.066 0.000 1.045 4 K CA 0.581 56.845 56.287 -0.038 0.000 0.976 4 K CB 0.504 32.994 32.500 -0.017 0.000 0.849 4 K HN 0.615 nan 8.250 nan 0.000 0.468 5 Q N -0.077 119.665 119.800 -0.097 0.000 2.391 5 Q HA 0.320 4.655 4.340 -0.009 0.000 0.279 5 Q C -2.134 173.692 176.000 -0.290 0.000 1.028 5 Q CA -0.716 54.958 55.803 -0.214 0.000 0.836 5 Q CB 2.506 31.073 28.738 -0.285 0.000 1.414 5 Q HN -0.037 nan 8.270 nan 0.000 0.397 6 V N 3.814 123.526 119.914 -0.337 0.000 2.378 6 V HA 0.485 4.600 4.120 -0.009 0.000 0.288 6 V C -0.986 174.904 176.094 -0.341 0.000 1.016 6 V CA -0.601 61.550 62.300 -0.247 0.000 0.840 6 V CB 1.122 32.874 31.823 -0.119 0.000 0.994 6 V HN 0.824 nan 8.190 nan 0.000 0.431 7 H N 2.546 121.583 119.070 -0.055 0.000 2.463 7 H HA 0.797 5.348 4.556 -0.009 0.000 0.332 7 H C -0.410 174.893 175.328 -0.042 0.000 1.127 7 H CA -0.567 55.453 56.048 -0.048 0.000 1.238 7 H CB 2.087 31.815 29.762 -0.057 0.000 1.478 7 H HN 0.476 nan 8.280 nan 0.000 0.499 8 V N 3.275 123.236 119.914 0.078 0.000 2.971 8 V HA 0.662 4.776 4.120 -0.009 0.000 0.309 8 V C -1.445 174.669 176.094 0.032 0.000 1.130 8 V CA -0.704 61.618 62.300 0.037 0.000 0.964 8 V CB 1.795 33.621 31.823 0.004 0.000 1.029 8 V HN 1.029 nan 8.190 nan 0.000 0.427 9 R N 4.824 125.338 120.500 0.024 0.000 2.707 9 R HA 0.886 5.221 4.340 -0.009 0.000 0.272 9 R C -0.905 175.401 176.300 0.010 0.000 1.011 9 R CA -0.412 55.698 56.100 0.017 0.000 0.893 9 R CB 1.928 32.242 30.300 0.022 0.000 1.233 9 R HN 1.035 nan 8.270 nan 0.000 0.464 10 A N 1.112 123.933 122.820 0.003 0.000 2.354 10 A HA 0.478 4.793 4.320 -0.009 0.000 0.269 10 A C -0.343 177.242 177.584 0.002 0.000 1.109 10 A CA -0.294 51.742 52.037 -0.002 0.000 0.800 10 A CB 1.001 19.997 19.000 -0.007 0.000 1.045 10 A HN 0.651 nan 8.150 nan 0.000 0.489 11 S N 1.351 117.051 115.700 -0.001 0.000 2.647 11 S HA 0.548 5.013 4.470 -0.009 0.000 0.300 11 S C -0.989 173.607 174.600 -0.005 0.000 1.129 11 S CA -0.722 57.479 58.200 0.001 0.000 1.029 11 S CB 0.429 63.632 63.200 0.005 0.000 1.007 11 S HN 0.583 nan 8.310 nan 0.000 0.484 12 K N 4.848 125.247 120.400 -0.003 0.000 2.559 12 K HA 0.500 4.815 4.320 -0.009 0.000 0.249 12 K C -1.212 175.387 176.600 -0.001 0.000 0.958 12 K CA -0.326 55.958 56.287 -0.005 0.000 0.901 12 K CB 1.414 33.912 32.500 -0.003 0.000 1.124 12 K HN 0.583 nan 8.250 nan 0.000 0.437 13 I N 2.972 123.540 120.570 -0.003 0.000 2.382 13 I HA 0.219 4.384 4.170 -0.009 0.000 0.286 13 I C 0.000 176.121 176.117 0.006 0.000 1.002 13 I CA -0.867 60.434 61.300 0.002 0.000 1.135 13 I CB 1.579 39.579 38.000 -0.001 0.000 1.288 13 I HN 0.388 nan 8.210 nan 0.000 0.448 14 K N 6.650 127.058 120.400 0.012 0.000 2.436 14 K HA 0.338 4.653 4.320 -0.009 0.000 0.275 14 K C -0.731 175.884 176.600 0.026 0.000 0.999 14 K CA -0.246 56.052 56.287 0.019 0.000 0.980 14 K CB 0.702 33.215 32.500 0.021 0.000 0.919 14 K HN 0.544 nan 8.250 nan 0.000 0.484 15 L N 4.613 125.857 121.223 0.036 0.000 2.399 15 L HA 0.174 4.509 4.340 -0.009 0.000 0.266 15 L C 1.321 178.229 176.870 0.063 0.000 1.114 15 L CA -0.390 54.480 54.840 0.050 0.000 0.804 15 L CB 1.137 43.237 42.059 0.068 0.000 1.146 15 L HN 0.752 nan 8.230 nan 0.000 0.451 16 K N 0.689 121.132 120.400 0.072 0.000 2.211 16 K HA -0.023 4.292 4.320 -0.009 0.000 0.203 16 K C -0.238 176.412 176.600 0.083 0.000 1.050 16 K CA 1.079 57.408 56.287 0.071 0.000 0.945 16 K CB 0.161 32.704 32.500 0.072 0.000 0.732 16 K HN 0.574 nan 8.250 nan 0.000 0.451 17 E N 0.182 120.457 120.200 0.125 0.000 2.356 17 E HA 0.100 4.445 4.350 -0.009 0.000 0.275 17 E C -1.121 175.585 176.600 0.176 0.000 0.904 17 E CA -0.685 55.791 56.400 0.127 0.000 0.757 17 E CB 2.023 31.808 29.700 0.142 0.000 1.232 17 E HN 0.029 nan 8.360 nan 0.000 0.442 18 T N -0.725 113.894 114.554 0.108 0.000 2.884 18 T HA 0.398 4.742 4.350 -0.009 0.000 0.298 18 T C -0.392 174.390 174.700 0.137 0.000 0.998 18 T CA -0.321 61.853 62.100 0.125 0.000 1.124 18 T CB 0.194 69.100 68.868 0.063 0.000 0.931 18 T HN 0.208 nan 8.240 nan 0.000 0.531 19 F N 1.680 121.647 119.950 0.029 0.000 2.443 19 F HA 0.495 5.017 4.527 -0.008 0.000 0.335 19 F C 0.627 176.442 175.800 0.026 0.000 1.104 19 F CA -0.510 57.505 58.000 0.024 0.000 1.013 19 F CB 2.170 41.187 39.000 0.029 0.000 1.136 19 F HN 0.654 nan 8.300 nan 0.000 0.470 20 T N 6.168 120.711 114.554 -0.019 0.000 2.792 20 T HA 0.686 5.031 4.350 -0.009 0.000 0.280 20 T C -0.349 174.338 174.700 -0.023 0.000 0.990 20 T CA -0.441 61.647 62.100 -0.020 0.000 0.960 20 T CB 0.929 69.751 68.868 -0.077 0.000 0.939 20 T HN 0.503 nan 8.240 nan 0.000 0.439 21 I N -0.411 120.129 120.570 -0.049 0.000 3.294 21 I HA 0.837 5.002 4.170 -0.009 0.000 0.311 21 I C 1.364 177.382 176.117 -0.164 0.000 1.111 21 I CA -1.475 59.776 61.300 -0.082 0.000 0.976 21 I CB 1.086 39.054 38.000 -0.053 0.000 1.260 21 I HN 0.551 nan 8.210 nan 0.000 0.474 22 A N 1.389 124.109 122.820 -0.166 0.000 1.978 22 A HA -0.024 4.290 4.320 -0.009 0.000 0.220 22 A C 1.933 179.380 177.584 -0.229 0.000 1.170 22 A CA 1.628 53.562 52.037 -0.172 0.000 0.636 22 A CB -0.977 17.919 19.000 -0.173 0.000 0.810 22 A HN 0.736 nan 8.150 nan 0.000 0.448 23 L N -2.108 118.899 121.223 -0.361 0.000 2.418 23 L HA 0.308 4.643 4.340 -0.009 0.000 0.218 23 L C 1.291 177.697 176.870 -0.774 0.000 1.125 23 L CA 0.425 54.943 54.840 -0.537 0.000 0.835 23 L CB -0.461 41.209 42.059 -0.648 0.000 0.953 23 L HN 0.594 nan 8.230 nan 0.000 0.454 24 G N -0.574 107.793 108.800 -0.722 0.000 2.352 24 G HA2 0.213 4.168 3.960 -0.009 0.000 0.283 24 G HA3 0.213 4.168 3.960 -0.009 0.000 0.283 24 G C -1.059 173.716 174.900 -0.210 0.000 1.308 24 G CA -0.136 44.693 45.100 -0.453 0.000 0.892 24 G HN -0.032 nan 8.290 nan 0.000 0.504 25 T N -1.970 112.622 114.554 0.064 0.000 2.924 25 T HA 0.795 5.140 4.350 -0.009 0.000 0.291 25 T C -0.538 174.327 174.700 0.274 0.000 1.045 25 T CA -0.619 61.572 62.100 0.152 0.000 1.015 25 T CB 2.097 71.014 68.868 0.082 0.000 1.103 25 T HN 1.417 nan 8.240 nan 0.000 0.496 26 I N 1.496 122.209 120.570 0.238 0.000 2.647 26 I HA 0.466 4.630 4.170 -0.009 0.000 0.295 26 I C 0.193 176.393 176.117 0.138 0.000 1.078 26 I CA -0.787 60.622 61.300 0.182 0.000 1.048 26 I CB 1.975 40.072 38.000 0.163 0.000 1.239 26 I HN 1.041 nan 8.210 nan 0.000 0.421 27 E N 4.134 124.388 120.200 0.092 0.000 2.676 27 E HA 0.195 4.540 4.350 -0.009 0.000 0.225 27 E C -0.422 176.209 176.600 0.051 0.000 0.944 27 E CA -0.083 56.363 56.400 0.077 0.000 1.156 27 E CB 1.101 30.838 29.700 0.063 0.000 1.117 27 E HN 0.338 nan 8.360 nan 0.000 0.523 28 S N 0.219 115.940 115.700 0.035 0.000 2.543 28 S HA 0.614 5.079 4.470 -0.009 0.000 0.271 28 S C -1.645 172.951 174.600 -0.006 0.000 1.148 28 S CA -0.260 57.949 58.200 0.015 0.000 0.914 28 S CB 1.660 64.867 63.200 0.011 0.000 1.096 28 S HN 0.331 nan 8.310 nan 0.000 0.471 29 A N 3.591 126.402 122.820 -0.015 0.000 2.366 29 A HA 0.594 4.908 4.320 -0.009 0.000 0.322 29 A C -1.030 176.536 177.584 -0.030 0.000 1.397 29 A CA -0.439 51.578 52.037 -0.034 0.000 0.984 29 A CB 0.024 19.001 19.000 -0.040 0.000 1.149 29 A HN 0.694 nan 8.150 nan 0.000 0.540 30 D N 2.208 122.585 120.400 -0.038 0.000 2.381 30 D HA 0.517 5.152 4.640 -0.009 0.000 0.235 30 D C 0.055 176.331 176.300 -0.040 0.000 1.068 30 D CA 0.160 54.140 54.000 -0.033 0.000 0.832 30 D CB 1.678 42.460 40.800 -0.030 0.000 1.101 30 D HN 0.537 nan 8.370 nan 0.000 0.515 31 S N 0.046 115.728 115.700 -0.030 0.000 2.740 31 S HA 0.873 5.337 4.470 -0.009 0.000 0.300 31 S C -0.795 173.794 174.600 -0.019 0.000 1.147 31 S CA -1.072 57.110 58.200 -0.030 0.000 0.871 31 S CB 1.901 65.084 63.200 -0.028 0.000 1.173 31 S HN 0.351 nan 8.310 nan 0.000 0.510 32 A N 0.892 123.702 122.820 -0.017 0.000 2.271 32 A HA 0.730 5.045 4.320 -0.009 0.000 0.317 32 A C -0.528 177.062 177.584 0.010 0.000 1.245 32 A CA -0.773 51.259 52.037 -0.008 0.000 0.857 32 A CB -0.154 18.835 19.000 -0.019 0.000 1.175 32 A HN 0.766 nan 8.150 nan 0.000 0.512 33 I N 3.200 123.785 120.570 0.024 0.000 2.336 33 I HA 0.331 4.496 4.170 -0.009 0.000 0.292 33 I C -0.530 175.616 176.117 0.049 0.000 0.991 33 I CA -0.595 60.735 61.300 0.050 0.000 1.227 33 I CB 1.691 39.733 38.000 0.070 0.000 1.366 33 I HN 0.291 nan 8.210 nan 0.000 0.466 34 V N 6.523 126.467 119.914 0.050 0.000 2.581 34 V HA 0.365 4.480 4.120 -0.009 0.000 0.303 34 V C -0.235 175.846 176.094 -0.022 0.000 1.041 34 V CA -0.561 61.753 62.300 0.024 0.000 0.907 34 V CB 1.965 33.799 31.823 0.018 0.000 0.994 34 V HN 0.680 nan 8.190 nan 0.000 0.442 35 E N 4.718 124.889 120.200 -0.047 0.000 2.255 35 E HA 0.472 4.817 4.350 -0.009 0.000 0.256 35 E C -1.231 175.345 176.600 -0.040 0.000 0.887 35 E CA -0.382 55.917 56.400 -0.169 0.000 0.782 35 E CB 2.300 31.864 29.700 -0.228 0.000 1.214 35 E HN 0.526 nan 8.360 nan 0.000 0.417 36 I N 2.856 123.369 120.570 -0.094 0.000 2.304 36 I HA 0.128 4.292 4.170 -0.009 0.000 0.291 36 I C 0.330 176.416 176.117 -0.052 0.000 1.018 36 I CA -0.270 60.994 61.300 -0.060 0.000 1.260 36 I CB 0.884 38.835 38.000 -0.082 0.000 1.390 36 I HN 0.478 nan 8.210 nan 0.000 0.475 37 E N 6.225 126.429 120.200 0.007 0.000 2.197 37 E HA 0.328 4.672 4.350 -0.009 0.000 0.281 37 E C -0.442 176.151 176.600 -0.012 0.000 0.995 37 E CA -0.594 55.815 56.400 0.015 0.000 0.808 37 E CB 1.229 31.002 29.700 0.121 0.000 1.093 37 E HN 0.659 nan 8.360 nan 0.000 0.394 38 T N 0.969 115.511 114.554 -0.020 0.000 2.912 38 T HA 0.227 4.572 4.350 -0.009 0.000 0.280 38 T C 0.951 175.646 174.700 -0.008 0.000 0.989 38 T CA -0.617 61.471 62.100 -0.020 0.000 0.995 38 T CB 1.381 70.236 68.868 -0.021 0.000 1.077 38 T HN 0.579 nan 8.240 nan 0.000 0.531 39 E N 0.505 120.700 120.200 -0.008 0.000 2.118 39 E HA -0.183 4.161 4.350 -0.009 0.000 0.195 39 E C 2.012 178.611 176.600 -0.000 0.000 0.992 39 E CA 1.572 57.970 56.400 -0.004 0.000 0.804 39 E CB -0.025 29.672 29.700 -0.004 0.000 0.741 39 E HN 0.913 nan 8.360 nan 0.000 0.458 40 E N -0.476 119.724 120.200 0.001 0.000 2.482 40 E HA -0.029 4.316 4.350 -0.009 0.000 0.196 40 E C 1.268 177.870 176.600 0.003 0.000 1.047 40 E CA 0.677 57.079 56.400 0.004 0.000 0.869 40 E CB 0.323 30.028 29.700 0.008 0.000 0.836 40 E HN 0.267 nan 8.360 nan 0.000 0.520 41 G N 1.051 109.850 108.800 -0.000 0.000 2.218 41 G HA2 -0.227 3.728 3.960 -0.009 0.000 0.216 41 G HA3 -0.227 3.728 3.960 -0.009 0.000 0.216 41 G C 0.169 175.065 174.900 -0.007 0.000 0.994 41 G CA -0.010 45.089 45.100 -0.003 0.000 0.637 41 G HN 0.173 nan 8.290 nan 0.000 0.505 42 L N 1.316 122.534 121.223 -0.008 0.000 2.426 42 L HA 0.537 4.871 4.340 -0.009 0.000 0.271 42 L C 0.342 177.191 176.870 -0.036 0.000 1.169 42 L CA -0.439 54.394 54.840 -0.012 0.000 0.836 42 L CB 1.396 43.450 42.059 -0.008 0.000 1.112 42 L HN -0.025 nan 8.230 nan 0.000 0.465 43 V N 2.109 121.992 119.914 -0.051 0.000 2.487 43 V HA 0.556 4.671 4.120 -0.009 0.000 0.298 43 V C 0.445 176.443 176.094 -0.159 0.000 1.028 43 V CA -0.560 61.665 62.300 -0.125 0.000 0.860 43 V CB 1.618 33.330 31.823 -0.184 0.000 0.991 43 V HN 0.873 nan 8.190 nan 0.000 0.427 44 G N 2.875 111.570 108.800 -0.174 0.000 2.389 44 G HA2 0.613 4.568 3.960 -0.009 0.000 0.328 44 G HA3 0.613 4.568 3.960 -0.009 0.000 0.328 44 G C -1.505 173.267 174.900 -0.214 0.000 1.133 44 G CA -0.369 44.663 45.100 -0.114 0.000 0.891 44 G HN 0.500 nan 8.290 nan 0.000 0.485 45 Y N 0.167 120.460 120.300 -0.011 0.000 2.342 45 Y HA 0.605 5.149 4.550 -0.008 0.000 0.334 45 Y C 0.890 176.792 175.900 0.002 0.000 1.067 45 Y CA 0.015 58.114 58.100 -0.002 0.000 1.128 45 Y CB 2.466 40.924 38.460 -0.003 0.000 1.200 45 Y HN 0.746 nan 8.280 nan 0.000 0.464 46 G N 1.696 110.577 108.800 0.134 0.000 2.672 46 G HA2 0.616 4.571 3.960 -0.009 0.000 0.292 46 G HA3 0.616 4.571 3.960 -0.009 0.000 0.292 46 G C -1.973 172.975 174.900 0.079 0.000 1.375 46 G CA -0.767 44.386 45.100 0.088 0.000 0.890 46 G HN 0.520 nan 8.290 nan 0.000 0.476 47 E N -0.812 119.420 120.200 0.053 0.000 2.366 47 E HA 0.601 4.946 4.350 -0.009 0.000 0.278 47 E C -0.928 175.680 176.600 0.013 0.000 0.923 47 E CA -1.054 55.366 56.400 0.033 0.000 0.761 47 E CB 2.134 31.849 29.700 0.026 0.000 1.231 47 E HN 0.830 nan 8.360 nan 0.000 0.443 48 G N 1.212 110.011 108.800 -0.001 0.000 2.728 48 G HA2 0.550 4.505 3.960 -0.009 0.000 0.296 48 G HA3 0.550 4.505 3.960 -0.009 0.000 0.296 48 G C -0.572 174.305 174.900 -0.038 0.000 1.401 48 G CA -0.520 44.569 45.100 -0.019 0.000 1.007 48 G HN 0.424 nan 8.290 nan 0.000 0.527 49 G N 3.813 112.582 108.800 -0.052 0.000 2.800 49 G HA2 0.612 4.567 3.960 -0.009 0.000 0.340 49 G HA3 0.612 4.567 3.960 -0.009 0.000 0.340 49 G C -2.386 172.461 174.900 -0.088 0.000 1.089 49 G CA -1.338 43.721 45.100 -0.068 0.000 1.144 49 G HN 0.425 nan 8.290 nan 0.000 0.461 50 P HA 0.229 nan 4.420 nan 0.000 0.282 50 P C 0.317 177.534 177.300 -0.138 0.000 1.274 50 P CA 0.004 63.044 63.100 -0.099 0.000 0.770 50 P CB 1.868 33.520 31.700 -0.081 0.000 0.867 51 G N 3.678 112.380 108.800 -0.164 0.000 2.428 51 G HA2 0.200 4.155 3.960 -0.009 0.000 0.320 51 G HA3 0.200 4.155 3.960 -0.009 0.000 0.320 51 G C 0.854 175.598 174.900 -0.260 0.000 1.098 51 G CA -0.632 44.289 45.100 -0.298 0.000 0.984 51 G HN 0.575 nan 8.290 nan 0.000 0.444 52 I N 2.634 123.034 120.570 -0.284 0.000 2.286 52 I HA -0.121 4.044 4.170 -0.009 0.000 0.248 52 I C 1.996 178.105 176.117 -0.012 0.000 1.115 52 I CA 1.157 62.388 61.300 -0.116 0.000 1.392 52 I CB 0.115 38.073 38.000 -0.070 0.000 1.065 52 I HN 0.670 nan 8.210 nan 0.000 0.418 53 F N -1.192 118.790 119.950 0.053 0.000 2.773 53 F HA 0.214 4.736 4.527 -0.009 0.000 0.304 53 F C 1.465 177.311 175.800 0.076 0.000 1.129 53 F CA -0.231 57.802 58.000 0.055 0.000 1.378 53 F CB -0.315 38.707 39.000 0.037 0.000 1.095 53 F HN -0.107 nan 8.300 nan 0.000 0.565 54 I N 0.783 121.494 120.570 0.236 0.000 3.136 54 I HA -0.010 4.155 4.170 -0.009 0.000 0.262 54 I C 2.168 178.490 176.117 0.342 0.000 1.132 54 I CA 1.528 62.987 61.300 0.265 0.000 1.450 54 I CB -0.787 37.283 38.000 0.117 0.000 1.315 54 I HN 0.299 nan 8.210 nan 0.000 0.460 55 T N -2.849 111.874 114.554 0.281 0.000 2.975 55 T HA 0.370 4.715 4.350 -0.009 0.000 0.257 55 T C 1.486 176.407 174.700 0.368 0.000 1.003 55 T CA 0.705 63.087 62.100 0.469 0.000 0.932 55 T CB 0.954 70.081 68.868 0.430 0.000 1.087 55 T HN 0.452 nan 8.240 nan 0.000 0.512 56 G N 1.409 110.332 108.800 0.205 0.000 2.225 56 G HA2 -0.241 3.714 3.960 -0.009 0.000 0.254 56 G HA3 -0.241 3.714 3.960 -0.009 0.000 0.254 56 G C -0.141 174.827 174.900 0.115 0.000 0.988 56 G CA 0.107 45.301 45.100 0.156 0.000 0.625 56 G HN 0.668 nan 8.290 nan 0.000 0.527 57 E N 1.421 121.681 120.200 0.100 0.000 2.398 57 E HA 0.477 4.822 4.350 -0.009 0.000 0.263 57 E C 0.837 177.427 176.600 -0.016 0.000 1.046 57 E CA 0.738 57.153 56.400 0.025 0.000 0.908 57 E CB 0.656 30.337 29.700 -0.031 0.000 0.963 57 E HN 0.486 nan 8.360 nan 0.000 0.431 58 T N -0.536 114.004 114.554 -0.024 0.000 2.926 58 T HA 0.241 4.586 4.350 -0.009 0.000 0.289 58 T C 0.570 175.243 174.700 -0.045 0.000 1.054 58 T CA -0.931 61.148 62.100 -0.034 0.000 1.015 58 T CB 1.082 69.938 68.868 -0.020 0.000 1.167 58 T HN 0.300 nan 8.240 nan 0.000 0.526 59 L N 1.545 122.741 121.223 -0.044 0.000 2.046 59 L HA 0.183 4.518 4.340 -0.009 0.000 0.208 59 L C 2.753 179.598 176.870 -0.043 0.000 1.077 59 L CA 2.491 57.305 54.840 -0.044 0.000 0.747 59 L CB -1.445 40.592 42.059 -0.037 0.000 0.896 59 L HN 0.946 nan 8.230 nan 0.000 0.432 60 A N -0.619 122.180 122.820 -0.036 0.000 1.902 60 A HA -0.080 4.234 4.320 -0.009 0.000 0.217 60 A C 2.334 179.889 177.584 -0.048 0.000 1.181 60 A CA 1.618 53.633 52.037 -0.036 0.000 0.623 60 A CB -1.562 17.422 19.000 -0.026 0.000 0.818 60 A HN 0.524 nan 8.150 nan 0.000 0.443 61 G N -1.236 107.535 108.800 -0.047 0.000 2.402 61 G HA2 -0.124 3.831 3.960 -0.009 0.000 0.216 61 G HA3 -0.124 3.831 3.960 -0.009 0.000 0.216 61 G C 1.575 176.419 174.900 -0.093 0.000 1.162 61 G CA 1.614 46.678 45.100 -0.060 0.000 0.777 61 G HN 0.428 nan 8.290 nan 0.000 0.539 62 T N 1.472 115.973 114.554 -0.088 0.000 2.746 62 T HA -0.048 4.297 4.350 -0.009 0.000 0.267 62 T C 2.428 177.057 174.700 -0.118 0.000 1.039 62 T CA 0.936 62.971 62.100 -0.108 0.000 1.142 62 T CB -0.219 68.600 68.868 -0.081 0.000 0.866 62 T HN 0.137 nan 8.240 nan 0.000 0.444 63 L N 0.602 121.772 121.223 -0.088 0.000 2.046 63 L HA -0.119 4.216 4.340 -0.009 0.000 0.208 63 L C 2.803 179.609 176.870 -0.106 0.000 1.077 63 L CA 1.560 56.352 54.840 -0.080 0.000 0.747 63 L CB -0.496 41.531 42.059 -0.054 0.000 0.896 63 L HN 0.357 nan 8.230 nan 0.000 0.432 64 E N -0.290 119.845 120.200 -0.109 0.000 2.077 64 E HA -0.213 4.132 4.350 -0.009 0.000 0.193 64 E C 1.968 178.450 176.600 -0.197 0.000 0.989 64 E CA 1.880 58.208 56.400 -0.121 0.000 0.800 64 E CB 0.079 29.721 29.700 -0.097 0.000 0.746 64 E HN 0.359 nan 8.360 nan 0.000 0.452 65 T N 1.030 115.420 114.554 -0.273 0.000 2.746 65 T HA -0.100 4.245 4.350 -0.009 0.000 0.267 65 T C 1.855 176.129 174.700 -0.710 0.000 1.039 65 T CA 1.251 63.039 62.100 -0.519 0.000 1.142 65 T CB -0.167 68.366 68.868 -0.557 0.000 0.866 65 T HN 0.196 nan 8.240 nan 0.000 0.444 66 I N 0.740 121.066 120.570 -0.407 0.000 2.286 66 I HA -0.156 4.009 4.170 -0.009 0.000 0.248 66 I C 2.658 178.699 176.117 -0.127 0.000 1.115 66 I CA 1.298 62.467 61.300 -0.218 0.000 1.392 66 I CB -0.301 37.652 38.000 -0.079 0.000 1.065 66 I HN 0.284 nan 8.210 nan 0.000 0.418 67 E N 0.846 120.964 120.200 -0.136 0.000 2.110 67 E HA -0.187 4.158 4.350 -0.009 0.000 0.193 67 E C 2.307 178.866 176.600 -0.069 0.000 0.988 67 E CA 0.995 57.344 56.400 -0.084 0.000 0.804 67 E CB 0.040 29.694 29.700 -0.078 0.000 0.745 67 E HN 0.427 nan 8.360 nan 0.000 0.458 68 L N -0.231 120.920 121.223 -0.120 0.000 2.027 68 L HA -0.160 4.174 4.340 -0.009 0.000 0.206 68 L C 2.184 179.107 176.870 0.088 0.000 1.074 68 L CA 0.690 55.497 54.840 -0.056 0.000 0.745 68 L CB -0.402 41.586 42.059 -0.117 0.000 0.898 68 L HN 0.178 nan 8.230 nan 0.000 0.433 69 F N 0.633 120.551 119.950 -0.054 0.000 2.095 69 F HA -0.121 4.401 4.527 -0.007 0.000 0.298 69 F C 2.555 178.309 175.800 -0.075 0.000 1.104 69 F CA 1.035 58.996 58.000 -0.066 0.000 1.232 69 F CB -1.759 37.195 39.000 -0.076 0.000 0.987 69 F HN 0.035 nan 8.300 nan 0.000 0.475 70 G N -0.442 108.433 108.800 0.126 0.000 2.476 70 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.218 70 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.218 70 G C 1.585 176.477 174.900 -0.013 0.000 1.164 70 G CA 0.665 45.776 45.100 0.017 0.000 0.768 70 G HN 0.255 nan 8.290 nan 0.000 0.560 71 Q N 0.400 120.196 119.800 -0.006 0.000 2.167 71 Q HA 0.060 4.395 4.340 -0.009 0.000 0.202 71 Q C 2.829 178.824 176.000 -0.009 0.000 0.970 71 Q CA 1.275 57.067 55.803 -0.018 0.000 0.855 71 Q CB -0.619 28.109 28.738 -0.016 0.000 0.911 71 Q HN 0.486 nan 8.270 nan 0.000 0.438 72 A N 1.039 123.868 122.820 0.015 0.000 2.119 72 A HA -0.027 4.287 4.320 -0.009 0.000 0.217 72 A C 1.860 179.430 177.584 -0.024 0.000 1.153 72 A CA 0.736 52.777 52.037 0.007 0.000 0.692 72 A CB -0.463 18.560 19.000 0.037 0.000 0.799 72 A HN 0.471 nan 8.150 nan 0.000 0.458 73 I N -3.786 116.762 120.570 -0.036 0.000 4.018 73 I HA 0.369 4.534 4.170 -0.009 0.000 0.337 73 I C 0.012 176.094 176.117 -0.059 0.000 1.327 73 I CA -0.480 60.782 61.300 -0.064 0.000 1.100 73 I CB -0.024 37.919 38.000 -0.095 0.000 1.025 73 I HN -0.053 nan 8.210 nan 0.000 0.396 74 I N 3.574 124.114 120.570 -0.050 0.000 2.752 74 I HA 0.068 4.233 4.170 -0.009 0.000 0.289 74 I C 1.534 177.626 176.117 -0.042 0.000 1.197 74 I CA 1.670 62.940 61.300 -0.050 0.000 1.432 74 I CB 0.410 38.382 38.000 -0.047 0.000 1.359 74 I HN 0.599 nan 8.210 nan 0.000 0.571 75 G N 5.173 113.949 108.800 -0.040 0.000 2.217 75 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.246 75 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.246 75 G C 0.192 175.073 174.900 -0.032 0.000 0.990 75 G CA -0.429 44.652 45.100 -0.031 0.000 0.627 75 G HN 0.452 nan 8.290 nan 0.000 0.522 76 L N 0.740 121.938 121.223 -0.043 0.000 2.439 76 L HA 0.414 4.748 4.340 -0.009 0.000 0.261 76 L C 0.621 177.468 176.870 -0.040 0.000 1.153 76 L CA -0.933 53.881 54.840 -0.044 0.000 0.808 76 L CB 0.703 42.724 42.059 -0.064 0.000 1.126 76 L HN 0.182 nan 8.230 nan 0.000 0.460 77 N N 1.870 120.556 118.700 -0.023 0.000 2.444 77 N HA 0.166 4.901 4.740 -0.009 0.000 0.271 77 N C -1.988 173.502 175.510 -0.032 0.000 1.069 77 N CA -1.774 51.281 53.050 0.008 0.000 0.965 77 N CB 1.821 40.344 38.487 0.059 0.000 1.092 77 N HN 0.221 nan 8.380 nan 0.000 0.476 78 P HA -0.067 nan 4.420 nan 0.000 0.218 78 P C 0.763 177.879 177.300 -0.307 0.000 1.146 78 P CA 1.126 64.088 63.100 -0.229 0.000 0.813 78 P CB 0.031 31.552 31.700 -0.298 0.000 0.778 79 F N -1.288 118.577 119.950 -0.141 0.000 2.502 79 F HA -0.032 4.492 4.527 -0.004 0.000 0.298 79 F C 1.416 177.134 175.800 -0.135 0.000 1.111 79 F CA 0.754 58.668 58.000 -0.143 0.000 1.445 79 F CB -0.763 38.182 39.000 -0.092 0.000 1.081 79 F HN -0.115 nan 8.300 nan 0.000 0.558 80 N N 1.307 120.025 118.700 0.030 0.000 3.254 80 N HA -0.030 4.705 4.740 -0.009 0.000 0.308 80 N C 1.328 176.778 175.510 -0.101 0.000 1.281 80 N CA 0.116 53.155 53.050 -0.019 0.000 1.212 80 N CB -0.459 38.015 38.487 -0.021 0.000 1.478 80 N HN 0.165 nan 8.380 nan 0.000 0.548 81 I N 0.580 121.062 120.570 -0.146 0.000 2.454 81 I HA -0.146 4.019 4.170 -0.009 0.000 0.254 81 I C 1.828 177.790 176.117 -0.258 0.000 1.156 81 I CA 1.243 62.402 61.300 -0.236 0.000 1.433 81 I CB 0.148 37.971 38.000 -0.295 0.000 1.082 81 I HN 0.279 nan 8.210 nan 0.000 0.432 82 E N 0.520 120.617 120.200 -0.171 0.000 2.031 82 E HA -0.289 4.056 4.350 -0.009 0.000 0.193 82 E C 2.162 178.722 176.600 -0.067 0.000 0.994 82 E CA 1.343 57.682 56.400 -0.102 0.000 0.800 82 E CB -0.316 29.384 29.700 -0.000 0.000 0.752 82 E HN 0.528 nan 8.360 nan 0.000 0.447 83 K N 0.772 121.131 120.400 -0.068 0.000 2.097 83 K HA -0.068 4.247 4.320 -0.009 0.000 0.205 83 K C 2.293 178.827 176.600 -0.110 0.000 1.050 83 K CA 0.682 56.929 56.287 -0.066 0.000 0.938 83 K CB -0.098 32.368 32.500 -0.056 0.000 0.718 83 K HN 0.008 nan 8.250 nan 0.000 0.442 84 I N 0.673 121.146 120.570 -0.162 0.000 2.208 84 I HA -0.320 3.845 4.170 -0.009 0.000 0.245 84 I C 2.348 178.259 176.117 -0.345 0.000 1.097 84 I CA 1.250 62.397 61.300 -0.255 0.000 1.363 84 I CB -0.407 37.414 38.000 -0.299 0.000 1.051 84 I HN 0.343 nan 8.210 nan 0.000 0.413 85 H N 0.120 119.052 119.070 -0.229 0.000 2.428 85 H HA -0.146 4.404 4.556 -0.010 0.000 0.296 85 H C 2.106 177.348 175.328 -0.143 0.000 1.062 85 H CA 1.421 57.352 56.048 -0.196 0.000 1.350 85 H CB 0.015 29.682 29.762 -0.158 0.000 1.403 85 H HN 0.459 nan 8.280 nan 0.000 0.533 86 E N 0.767 120.959 120.200 -0.014 0.000 2.051 86 E HA -0.122 4.223 4.350 -0.009 0.000 0.192 86 E C 2.255 178.824 176.600 -0.052 0.000 0.991 86 E CA 1.164 57.557 56.400 -0.012 0.000 0.799 86 E CB 0.194 29.887 29.700 -0.011 0.000 0.748 86 E HN 0.093 nan 8.360 nan 0.000 0.449 87 V N 1.161 121.012 119.914 -0.104 0.000 2.295 87 V HA -0.292 3.822 4.120 -0.009 0.000 0.246 87 V C 2.511 178.507 176.094 -0.163 0.000 1.049 87 V CA 2.053 64.286 62.300 -0.112 0.000 1.024 87 V CB -0.443 31.303 31.823 -0.128 0.000 0.648 87 V HN 0.390 nan 8.190 nan 0.000 0.447 88 M N -0.411 118.970 119.600 -0.366 0.000 2.159 88 M HA -0.185 4.290 4.480 -0.009 0.000 0.263 88 M C 1.896 178.077 176.300 -0.198 0.000 1.063 88 M CA 1.719 56.619 55.300 -0.668 0.000 1.110 88 M CB -0.659 31.208 32.600 -1.222 0.000 1.374 88 M HN 0.323 nan 8.290 nan 0.000 0.411 89 D N 0.304 120.653 120.400 -0.084 0.000 2.219 89 D HA -0.120 4.514 4.640 -0.009 0.000 0.205 89 D C 1.857 178.195 176.300 0.063 0.000 0.970 89 D CA 1.085 55.108 54.000 0.037 0.000 0.851 89 D CB -0.192 40.642 40.800 0.058 0.000 0.943 89 D HN 0.357 nan 8.370 nan 0.000 0.488 90 K N 0.340 120.763 120.400 0.039 0.000 2.167 90 K HA 0.018 4.332 4.320 -0.009 0.000 0.203 90 K C 2.104 178.752 176.600 0.081 0.000 1.052 90 K CA 0.324 56.642 56.287 0.051 0.000 0.956 90 K CB 0.117 32.635 32.500 0.030 0.000 0.735 90 K HN 0.054 nan 8.250 nan 0.000 0.451 91 I N 0.091 120.732 120.570 0.118 0.000 2.233 91 I HA -0.136 4.029 4.170 -0.009 0.000 0.243 91 I C 1.068 177.297 176.117 0.186 0.000 1.093 91 I CA 0.571 61.977 61.300 0.177 0.000 1.380 91 I CB 0.174 38.365 38.000 0.317 0.000 1.067 91 I HN 0.016 nan 8.210 nan 0.000 0.413 92 S N -0.561 115.290 115.700 0.252 0.000 2.532 92 S HA 0.600 5.065 4.470 -0.009 0.000 0.299 92 S C 0.492 175.207 174.600 0.190 0.000 1.105 92 S CA -0.381 57.943 58.200 0.207 0.000 1.018 92 S CB 1.812 65.154 63.200 0.237 0.000 1.021 92 S HN 0.204 nan 8.310 nan 0.000 0.483 93 A N 3.675 126.596 122.820 0.168 0.000 2.066 93 A HA 0.359 4.674 4.320 -0.009 0.000 0.218 93 A C 0.230 177.990 177.584 0.293 0.000 1.157 93 A CA 0.623 52.769 52.037 0.182 0.000 0.670 93 A CB -0.200 18.883 19.000 0.139 0.000 0.804 93 A HN 0.969 nan 8.150 nan 0.000 0.453 94 F N -1.767 118.241 119.950 0.097 0.000 2.881 94 F HA 0.510 5.031 4.527 -0.009 0.000 0.348 94 F C -0.596 175.271 175.800 0.112 0.000 1.240 94 F CA -0.386 57.678 58.000 0.105 0.000 1.130 94 F CB 1.026 40.072 39.000 0.077 0.000 1.417 94 F HN 0.152 nan 8.300 nan 0.000 0.585 95 A N 7.374 129.952 122.820 -0.404 0.000 3.134 95 A HA 0.363 4.678 4.320 -0.009 0.000 0.237 95 A C -2.492 174.956 177.584 -0.226 0.000 1.233 95 A CA -0.478 51.356 52.037 -0.338 0.000 1.112 95 A CB -0.231 18.715 19.000 -0.088 0.000 1.365 95 A HN 0.381 nan 8.150 nan 0.000 0.796 96 P HA -0.206 nan 4.420 nan 0.000 0.218 96 P C 1.573 178.828 177.300 -0.076 0.000 1.148 96 P CA 1.975 64.987 63.100 -0.147 0.000 0.822 96 P CB 0.229 31.839 31.700 -0.149 0.000 0.784 97 A N 0.657 123.408 122.820 -0.114 0.000 1.898 97 A HA -0.007 4.307 4.320 -0.009 0.000 0.216 97 A C 2.546 180.123 177.584 -0.011 0.000 1.181 97 A CA 2.102 54.100 52.037 -0.065 0.000 0.620 97 A CB -1.514 17.435 19.000 -0.085 0.000 0.819 97 A HN 0.237 nan 8.150 nan 0.000 0.442 98 A N -0.148 122.672 122.820 -0.001 0.000 1.898 98 A HA -0.135 4.180 4.320 -0.009 0.000 0.216 98 A C 2.105 179.847 177.584 0.263 0.000 1.181 98 A CA 1.745 53.825 52.037 0.071 0.000 0.620 98 A CB -0.392 18.565 19.000 -0.072 0.000 0.819 98 A HN 0.541 nan 8.150 nan 0.000 0.442 99 K N -0.286 120.283 120.400 0.282 0.000 2.097 99 K HA 0.018 4.333 4.320 -0.009 0.000 0.205 99 K C 2.275 178.926 176.600 0.085 0.000 1.050 99 K CA 0.969 57.350 56.287 0.157 0.000 0.938 99 K CB -0.278 32.291 32.500 0.116 0.000 0.718 99 K HN 0.426 nan 8.250 nan 0.000 0.442 100 A N 1.690 124.563 122.820 0.088 0.000 1.930 100 A HA -0.098 4.217 4.320 -0.009 0.000 0.217 100 A C 2.396 180.018 177.584 0.063 0.000 1.175 100 A CA 1.729 53.812 52.037 0.075 0.000 0.627 100 A CB -0.648 18.373 19.000 0.034 0.000 0.815 100 A HN 0.313 nan 8.150 nan 0.000 0.443 101 A N 0.080 122.933 122.820 0.056 0.000 1.908 101 A HA -0.106 4.208 4.320 -0.009 0.000 0.218 101 A C 2.040 179.650 177.584 0.044 0.000 1.181 101 A CA 1.743 53.809 52.037 0.049 0.000 0.627 101 A CB -0.479 18.548 19.000 0.044 0.000 0.818 101 A HN 0.417 nan 8.150 nan 0.000 0.445 102 I N 0.294 120.889 120.570 0.040 0.000 2.193 102 I HA -0.174 3.990 4.170 -0.009 0.000 0.240 102 I C 2.355 178.449 176.117 -0.039 0.000 1.084 102 I CA 1.777 63.067 61.300 -0.016 0.000 1.365 102 I CB -1.379 36.581 38.000 -0.066 0.000 1.064 102 I HN 0.476 nan 8.210 nan 0.000 0.410 103 D N 1.534 121.923 120.400 -0.019 0.000 2.106 103 D HA -0.219 4.416 4.640 -0.009 0.000 0.191 103 D C 2.278 178.708 176.300 0.218 0.000 0.997 103 D CA 1.612 55.674 54.000 0.103 0.000 0.834 103 D CB -0.063 40.893 40.800 0.260 0.000 0.956 103 D HN 0.331 nan 8.370 nan 0.000 0.448 104 I N 1.141 121.805 120.570 0.156 0.000 2.208 104 I HA -0.273 3.892 4.170 -0.009 0.000 0.245 104 I C 2.777 178.964 176.117 0.116 0.000 1.097 104 I CA 1.233 62.619 61.300 0.143 0.000 1.363 104 I CB -0.339 37.709 38.000 0.081 0.000 1.051 104 I HN 0.028 nan 8.210 nan 0.000 0.413 105 A N -0.203 122.653 122.820 0.059 0.000 1.933 105 A HA -0.225 4.090 4.320 -0.009 0.000 0.218 105 A C 2.448 180.008 177.584 -0.040 0.000 1.175 105 A CA 1.782 53.827 52.037 0.012 0.000 0.628 105 A CB -1.180 17.807 19.000 -0.022 0.000 0.814 105 A HN 0.547 nan 8.150 nan 0.000 0.444 106 C N -2.246 117.012 119.300 -0.071 0.000 2.429 106 C HA -0.100 4.354 4.460 -0.009 0.000 0.277 106 C C 2.481 177.309 174.990 -0.270 0.000 1.262 106 C CA 0.954 59.850 59.018 -0.202 0.000 1.733 106 C CB -1.655 25.923 27.740 -0.270 0.000 2.010 106 C HN 0.711 nan 8.230 nan 0.000 0.483 107 Y N 0.837 121.060 120.300 -0.128 0.000 2.293 107 Y HA -0.173 4.373 4.550 -0.007 0.000 0.291 107 Y C 2.307 178.120 175.900 -0.145 0.000 1.137 107 Y CA 1.948 59.968 58.100 -0.133 0.000 1.202 107 Y CB -0.417 38.006 38.460 -0.061 0.000 0.990 107 Y HN 0.332 nan 8.280 nan 0.000 0.537 108 D N 0.193 120.613 120.400 0.032 0.000 2.097 108 D HA -0.172 4.463 4.640 -0.009 0.000 0.195 108 D C 2.023 178.285 176.300 -0.063 0.000 0.989 108 D CA 1.307 55.302 54.000 -0.008 0.000 0.827 108 D CB -0.273 40.553 40.800 0.043 0.000 0.966 108 D HN 0.291 nan 8.370 nan 0.000 0.456 109 L N -0.344 120.808 121.223 -0.118 0.000 2.083 109 L HA -0.141 4.193 4.340 -0.009 0.000 0.209 109 L C 2.767 179.480 176.870 -0.262 0.000 1.083 109 L CA 0.784 55.527 54.840 -0.162 0.000 0.752 109 L CB -0.333 41.612 42.059 -0.190 0.000 0.899 109 L HN 0.137 nan 8.230 nan 0.000 0.433 110 M N -0.739 118.591 119.600 -0.450 0.000 2.086 110 M HA -0.152 4.323 4.480 -0.009 0.000 0.261 110 M C 2.317 178.520 176.300 -0.161 0.000 1.067 110 M CA 2.004 56.882 55.300 -0.704 0.000 1.116 110 M CB -0.887 31.228 32.600 -0.808 0.000 1.348 110 M HN 0.366 nan 8.290 nan 0.000 0.407 111 G N -0.379 108.368 108.800 -0.089 0.000 2.402 111 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.216 111 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.216 111 G C 1.385 176.283 174.900 -0.004 0.000 1.162 111 G CA 0.442 45.529 45.100 -0.022 0.000 0.777 111 G HN 0.490 nan 8.290 nan 0.000 0.539 112 Q N -0.190 119.600 119.800 -0.018 0.000 2.084 112 Q HA -0.091 4.244 4.340 -0.009 0.000 0.202 112 Q C 2.479 178.499 176.000 0.034 0.000 0.978 112 Q CA 1.449 57.256 55.803 0.006 0.000 0.844 112 Q CB -0.120 28.619 28.738 0.002 0.000 0.898 112 Q HN 0.341 nan 8.270 nan 0.000 0.426 113 K N 1.005 121.440 120.400 0.059 0.000 2.097 113 K HA -0.049 4.266 4.320 -0.009 0.000 0.205 113 K C 1.601 178.286 176.600 0.142 0.000 1.050 113 K CA 1.369 57.733 56.287 0.128 0.000 0.938 113 K CB -0.257 32.395 32.500 0.254 0.000 0.718 113 K HN 0.157 nan 8.250 nan 0.000 0.442 114 A N 0.097 123.021 122.820 0.173 0.000 2.208 114 A HA 0.047 4.362 4.320 -0.009 0.000 0.209 114 A C -0.080 177.540 177.584 0.059 0.000 1.161 114 A CA 0.542 52.654 52.037 0.125 0.000 0.782 114 A CB -0.321 18.778 19.000 0.165 0.000 0.816 114 A HN 0.483 nan 8.150 nan 0.000 0.477 115 Q N -1.517 118.310 119.800 0.045 0.000 2.463 115 Q HA -0.165 4.169 4.340 -0.009 0.000 0.299 115 Q C -1.210 174.793 176.000 0.004 0.000 1.353 115 Q CA 0.684 56.500 55.803 0.021 0.000 0.828 115 Q CB -1.721 27.029 28.738 0.021 0.000 1.157 115 Q HN 0.660 nan 8.270 nan 0.000 0.436 116 L N -1.094 120.122 121.223 -0.010 0.000 2.409 116 L HA 0.630 4.964 4.340 -0.009 0.000 0.262 116 L C -2.423 174.387 176.870 -0.100 0.000 0.992 116 L CA -2.422 52.384 54.840 -0.055 0.000 0.817 116 L CB 2.066 44.095 42.059 -0.050 0.000 1.350 116 L HN -0.174 nan 8.230 nan 0.000 0.411 117 P HA 0.062 nan 4.420 nan 0.000 0.271 117 P C 0.418 177.562 177.300 -0.260 0.000 1.218 117 P CA -0.422 62.560 63.100 -0.197 0.000 0.780 117 P CB 0.798 32.305 31.700 -0.321 0.000 0.901 118 L N 4.474 125.573 121.223 -0.207 0.000 2.081 118 L HA -0.226 4.109 4.340 -0.009 0.000 0.212 118 L C 2.074 178.988 176.870 0.073 0.000 1.080 118 L CA 1.986 56.753 54.840 -0.123 0.000 0.754 118 L CB -1.683 40.183 42.059 -0.323 0.000 0.893 118 L HN 0.472 nan 8.230 nan 0.000 0.433 119 Y N -1.684 118.844 120.300 0.379 0.000 2.315 119 Y HA -0.195 4.350 4.550 -0.008 0.000 0.288 119 Y C 2.155 178.141 175.900 0.143 0.000 1.154 119 Y CA 1.255 59.495 58.100 0.234 0.000 1.229 119 Y CB -1.293 37.269 38.460 0.170 0.000 0.980 119 Y HN 0.263 nan 8.280 nan 0.000 0.540 120 Q N 0.742 120.384 119.800 -0.263 0.000 2.230 120 Q HA 0.006 4.340 4.340 -0.009 0.000 0.202 120 Q C 2.151 178.167 176.000 0.027 0.000 0.963 120 Q CA 1.133 56.879 55.803 -0.096 0.000 0.866 120 Q CB -0.124 28.475 28.738 -0.232 0.000 0.931 120 Q HN 0.631 nan 8.270 nan 0.000 0.452 121 L N -0.136 121.109 121.223 0.037 0.000 2.509 121 L HA 0.045 4.380 4.340 -0.009 0.000 0.222 121 L C 1.500 178.448 176.870 0.131 0.000 1.123 121 L CA 0.237 55.137 54.840 0.100 0.000 0.856 121 L CB 0.116 42.253 42.059 0.130 0.000 0.985 121 L HN 0.100 nan 8.230 nan 0.000 0.456 122 L N -1.330 119.968 121.223 0.125 0.000 2.769 122 L HA 0.364 4.699 4.340 -0.009 0.000 0.240 122 L C 1.243 178.176 176.870 0.105 0.000 1.163 122 L CA 0.477 55.381 54.840 0.107 0.000 0.962 122 L CB 0.431 42.534 42.059 0.073 0.000 1.258 122 L HN 0.305 nan 8.230 nan 0.000 0.513 123 G N -1.206 107.670 108.800 0.126 0.000 3.211 123 G HA2 -0.116 3.839 3.960 -0.009 0.000 0.202 123 G HA3 -0.116 3.839 3.960 -0.009 0.000 0.202 123 G C 0.941 175.947 174.900 0.177 0.000 1.035 123 G CA -0.133 45.043 45.100 0.126 0.000 0.846 123 G HN 0.279 nan 8.290 nan 0.000 0.464 124 G N -0.321 108.617 108.800 0.230 0.000 2.187 124 G HA2 -0.360 3.595 3.960 -0.009 0.000 0.261 124 G HA3 -0.360 3.595 3.960 -0.009 0.000 0.261 124 G C 0.906 175.955 174.900 0.249 0.000 1.000 124 G CA 1.342 46.610 45.100 0.280 0.000 0.718 124 G HN 1.339 nan 8.290 nan 0.000 0.519 125 Y N 0.540 120.889 120.300 0.082 0.000 2.224 125 Y HA 0.221 4.765 4.550 -0.009 0.000 0.289 125 Y C 1.380 177.277 175.900 -0.004 0.000 1.146 125 Y CA 1.938 60.058 58.100 0.033 0.000 1.182 125 Y CB 0.392 38.862 38.460 0.017 0.000 0.983 125 Y HN 0.370 nan 8.280 nan 0.000 0.524 126 D N -2.407 118.000 120.400 0.012 0.000 2.643 126 D HA 0.134 4.769 4.640 -0.009 0.000 0.283 126 D C -1.000 175.058 176.300 -0.404 0.000 1.242 126 D CA -0.273 53.626 54.000 -0.169 0.000 0.863 126 D CB 0.788 41.516 40.800 -0.120 0.000 1.382 126 D HN 0.135 nan 8.370 nan 0.000 0.444 127 N N -0.213 118.178 118.700 -0.514 0.000 2.241 127 N HA 0.126 4.860 4.740 -0.009 0.000 0.238 127 N C -0.555 174.651 175.510 -0.506 0.000 1.244 127 N CA -0.254 52.248 53.050 -0.912 0.000 0.880 127 N CB 0.448 38.486 38.487 -0.748 0.000 1.179 127 N HN 0.488 nan 8.380 nan 0.000 0.513 128 Q N -1.892 117.714 119.800 -0.323 0.000 2.630 128 Q HA 0.686 5.021 4.340 -0.009 0.000 0.295 128 Q C -1.954 173.964 176.000 -0.136 0.000 0.944 128 Q CA -1.153 54.528 55.803 -0.202 0.000 0.766 128 Q CB 1.972 30.621 28.738 -0.147 0.000 1.471 128 Q HN -0.088 nan 8.270 nan 0.000 0.416 129 V N 1.106 120.965 119.914 -0.091 0.000 3.012 129 V HA 0.604 4.719 4.120 -0.009 0.000 0.307 129 V C -1.747 174.334 176.094 -0.021 0.000 1.166 129 V CA -0.777 61.494 62.300 -0.048 0.000 0.974 129 V CB 2.207 34.006 31.823 -0.041 0.000 1.040 129 V HN 0.828 nan 8.190 nan 0.000 0.428 130 I N 4.768 125.337 120.570 -0.002 0.000 2.321 130 I HA 0.437 4.601 4.170 -0.009 0.000 0.291 130 I C 0.261 176.413 176.117 0.059 0.000 0.998 130 I CA -0.119 61.190 61.300 0.015 0.000 1.227 130 I CB 1.819 39.823 38.000 0.006 0.000 1.368 130 I HN 0.704 nan 8.210 nan 0.000 0.466 131 T N 3.846 118.470 114.554 0.116 0.000 2.945 131 T HA 0.349 4.694 4.350 -0.009 0.000 0.286 131 T C -0.391 174.491 174.700 0.304 0.000 1.025 131 T CA -0.710 61.496 62.100 0.177 0.000 1.039 131 T CB 1.127 70.111 68.868 0.193 0.000 1.068 131 T HN 0.695 nan 8.240 nan 0.000 0.497 132 D N 2.062 122.604 120.400 0.237 0.000 2.478 132 D HA 0.495 5.130 4.640 -0.009 0.000 0.274 132 D C -0.309 176.119 176.300 0.214 0.000 1.234 132 D CA -0.571 53.582 54.000 0.255 0.000 1.069 132 D CB 0.498 41.370 40.800 0.120 0.000 1.113 132 D HN 0.578 nan 8.370 nan 0.000 0.571 133 I N -1.773 118.784 120.570 -0.022 0.000 2.686 133 I HA 0.327 4.492 4.170 -0.009 0.000 0.295 133 I C -1.165 174.898 176.117 -0.090 0.000 1.114 133 I CA -0.514 60.673 61.300 -0.189 0.000 1.038 133 I CB 2.180 39.679 38.000 -0.834 0.000 1.238 133 I HN 0.333 nan 8.210 nan 0.000 0.420 134 T N 7.310 121.850 114.554 -0.022 0.000 2.837 134 T HA 0.509 4.854 4.350 -0.009 0.000 0.285 134 T C -0.367 174.471 174.700 0.230 0.000 0.984 134 T CA -0.363 61.787 62.100 0.082 0.000 1.049 134 T CB 0.883 69.799 68.868 0.081 0.000 0.947 134 T HN 0.307 nan 8.240 nan 0.000 0.472 135 L N 2.989 124.304 121.223 0.154 0.000 2.294 135 L HA 0.505 4.840 4.340 -0.009 0.000 0.283 135 L C 1.141 178.013 176.870 0.002 0.000 1.015 135 L CA -0.945 53.937 54.840 0.069 0.000 0.831 135 L CB 1.026 43.083 42.059 -0.005 0.000 1.217 135 L HN 0.744 nan 8.230 nan 0.000 0.420 136 G N 3.481 112.114 108.800 -0.277 0.000 2.594 136 G HA2 0.355 4.310 3.960 -0.009 0.000 0.243 136 G HA3 0.355 4.310 3.960 -0.009 0.000 0.243 136 G C 0.153 174.908 174.900 -0.242 0.000 1.229 136 G CA -0.645 44.223 45.100 -0.387 0.000 0.843 136 G HN 0.504 nan 8.290 nan 0.000 0.578 137 I N 1.267 121.743 120.570 -0.157 0.000 2.752 137 I HA 0.063 4.228 4.170 -0.009 0.000 0.289 137 I C 0.341 176.383 176.117 -0.125 0.000 1.197 137 I CA 0.874 62.108 61.300 -0.110 0.000 1.432 137 I CB 0.346 38.297 38.000 -0.081 0.000 1.359 137 I HN 0.419 nan 8.210 nan 0.000 0.571 138 D N 4.259 124.603 120.400 -0.094 0.000 2.792 138 D HA 0.136 4.770 4.640 -0.009 0.000 0.335 138 D C -1.008 175.257 176.300 -0.059 0.000 1.353 138 D CA -0.530 53.419 54.000 -0.085 0.000 0.839 138 D CB 1.398 42.134 40.800 -0.107 0.000 1.396 138 D HN 0.245 nan 8.370 nan 0.000 0.479 139 E N 0.832 121.002 120.200 -0.050 0.000 2.415 139 E HA 0.143 4.487 4.350 -0.009 0.000 0.262 139 E C -1.616 174.960 176.600 -0.040 0.000 1.038 139 E CA -1.102 55.274 56.400 -0.039 0.000 0.921 139 E CB 0.509 30.189 29.700 -0.033 0.000 0.950 139 E HN 0.174 nan 8.360 nan 0.000 0.438 140 P HA -0.244 nan 4.420 nan 0.000 0.215 140 P C 0.986 178.264 177.300 -0.036 0.000 1.163 140 P CA 2.118 65.196 63.100 -0.038 0.000 0.894 140 P CB 0.107 31.785 31.700 -0.037 0.000 0.791 141 N N -1.065 117.617 118.700 -0.030 0.000 2.149 141 N HA -0.136 4.599 4.740 -0.009 0.000 0.188 141 N C 1.322 176.814 175.510 -0.029 0.000 1.019 141 N CA 1.524 54.558 53.050 -0.026 0.000 0.857 141 N CB -1.438 37.036 38.487 -0.021 0.000 0.997 141 N HN -0.026 nan 8.380 nan 0.000 0.426 142 V N 0.713 120.606 119.914 -0.035 0.000 2.307 142 V HA -0.162 3.953 4.120 -0.009 0.000 0.245 142 V C 2.476 178.542 176.094 -0.047 0.000 1.045 142 V CA 1.820 64.096 62.300 -0.041 0.000 1.024 142 V CB -0.627 31.167 31.823 -0.049 0.000 0.651 142 V HN 0.372 nan 8.190 nan 0.000 0.449 143 M N -0.027 119.542 119.600 -0.053 0.000 2.149 143 M HA -0.169 4.306 4.480 -0.009 0.000 0.261 143 M C 2.389 178.664 176.300 -0.042 0.000 1.064 143 M CA 2.102 57.369 55.300 -0.056 0.000 1.102 143 M CB -0.633 31.933 32.600 -0.056 0.000 1.369 143 M HN 0.415 nan 8.290 nan 0.000 0.408 144 A N -0.090 122.708 122.820 -0.037 0.000 1.877 144 A HA -0.254 4.061 4.320 -0.009 0.000 0.216 144 A C 2.030 179.600 177.584 -0.023 0.000 1.186 144 A CA 1.958 53.977 52.037 -0.030 0.000 0.620 144 A CB -0.869 18.114 19.000 -0.028 0.000 0.822 144 A HN 0.587 nan 8.150 nan 0.000 0.443 145 Q N -0.704 119.082 119.800 -0.022 0.000 2.084 145 Q HA -0.204 4.130 4.340 -0.009 0.000 0.202 145 Q C 1.871 177.862 176.000 -0.015 0.000 0.978 145 Q CA 1.561 57.354 55.803 -0.016 0.000 0.844 145 Q CB -0.062 28.666 28.738 -0.017 0.000 0.898 145 Q HN 0.412 nan 8.270 nan 0.000 0.426 146 K N 0.156 120.542 120.400 -0.023 0.000 2.097 146 K HA -0.119 4.196 4.320 -0.009 0.000 0.206 146 K C 1.964 178.554 176.600 -0.017 0.000 1.049 146 K CA 1.156 57.429 56.287 -0.022 0.000 0.933 146 K CB -0.484 31.994 32.500 -0.037 0.000 0.717 146 K HN 0.315 nan 8.250 nan 0.000 0.442 147 A N 1.019 123.828 122.820 -0.019 0.000 1.877 147 A HA -0.135 4.179 4.320 -0.009 0.000 0.216 147 A C 2.493 180.079 177.584 0.004 0.000 1.186 147 A CA 1.772 53.801 52.037 -0.012 0.000 0.620 147 A CB -0.709 18.281 19.000 -0.017 0.000 0.822 147 A HN 0.070 nan 8.150 nan 0.000 0.443 148 V N 0.027 119.943 119.914 0.002 0.000 2.407 148 V HA -0.278 3.837 4.120 -0.009 0.000 0.248 148 V C 2.389 178.496 176.094 0.021 0.000 1.055 148 V CA 2.304 64.610 62.300 0.011 0.000 1.049 148 V CB -0.881 30.945 31.823 0.005 0.000 0.662 148 V HN 0.635 nan 8.190 nan 0.000 0.455 149 E N -0.154 120.055 120.200 0.016 0.000 2.077 149 E HA -0.195 4.149 4.350 -0.009 0.000 0.193 149 E C 2.317 178.944 176.600 0.045 0.000 0.989 149 E CA 0.998 57.412 56.400 0.022 0.000 0.800 149 E CB -0.081 29.626 29.700 0.011 0.000 0.746 149 E HN 0.426 nan 8.360 nan 0.000 0.452 150 K N 0.414 120.838 120.400 0.040 0.000 2.097 150 K HA -0.062 4.253 4.320 -0.009 0.000 0.205 150 K C 2.164 178.889 176.600 0.208 0.000 1.050 150 K CA 0.594 56.931 56.287 0.083 0.000 0.938 150 K CB -0.587 31.872 32.500 -0.068 0.000 0.718 150 K HN 0.063 nan 8.250 nan 0.000 0.442 151 V N 2.026 122.017 119.914 0.129 0.000 2.490 151 V HA -0.215 3.900 4.120 -0.009 0.000 0.250 151 V C 2.135 178.286 176.094 0.094 0.000 1.061 151 V CA 1.593 63.969 62.300 0.125 0.000 1.064 151 V CB -0.421 31.445 31.823 0.072 0.000 0.670 151 V HN 0.338 nan 8.190 nan 0.000 0.461 152 K N -0.124 120.320 120.400 0.074 0.000 2.211 152 K HA -0.021 4.294 4.320 -0.009 0.000 0.203 152 K C 1.814 178.439 176.600 0.042 0.000 1.050 152 K CA 1.022 57.337 56.287 0.045 0.000 0.945 152 K CB -0.178 32.341 32.500 0.033 0.000 0.732 152 K HN 0.396 nan 8.250 nan 0.000 0.451 153 L N -0.193 121.083 121.223 0.088 0.000 2.610 153 L HA 0.035 4.370 4.340 -0.009 0.000 0.232 153 L C 1.136 177.972 176.870 -0.057 0.000 1.149 153 L CA 0.514 55.389 54.840 0.057 0.000 0.872 153 L CB -0.073 42.089 42.059 0.171 0.000 0.992 153 L HN 0.471 nan 8.230 nan 0.000 0.447 154 G N -0.913 107.867 108.800 -0.034 0.000 2.184 154 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.206 154 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.206 154 G C 0.060 174.843 174.900 -0.194 0.000 0.995 154 G CA -0.707 44.309 45.100 -0.139 0.000 0.651 154 G HN 0.126 nan 8.290 nan 0.000 0.511 155 F N 2.210 122.154 119.950 -0.010 0.000 2.467 155 F HA 0.420 4.941 4.527 -0.009 0.000 0.362 155 F C 1.421 177.230 175.800 0.015 0.000 1.090 155 F CA 0.222 58.227 58.000 0.009 0.000 1.202 155 F CB 1.158 40.170 39.000 0.021 0.000 1.113 155 F HN 0.179 nan 8.300 nan 0.000 0.541 156 D N -0.653 119.840 120.400 0.156 0.000 2.369 156 D HA 0.059 4.694 4.640 -0.009 0.000 0.211 156 D C -0.072 176.299 176.300 0.119 0.000 1.077 156 D CA 0.143 54.207 54.000 0.106 0.000 0.842 156 D CB 0.034 40.868 40.800 0.056 0.000 0.947 156 D HN 0.301 nan 8.370 nan 0.000 0.509 157 T N 0.699 115.355 114.554 0.171 0.000 2.928 157 T HA 0.514 4.858 4.350 -0.009 0.000 0.296 157 T C -0.577 174.202 174.700 0.132 0.000 1.000 157 T CA -0.642 61.538 62.100 0.133 0.000 0.989 157 T CB 1.687 70.627 68.868 0.121 0.000 1.005 157 T HN 0.008 nan 8.240 nan 0.000 0.442 158 L N 2.692 123.961 121.223 0.077 0.000 2.346 158 L HA 0.607 4.942 4.340 -0.009 0.000 0.276 158 L C 0.048 176.938 176.870 0.032 0.000 1.006 158 L CA -1.028 53.834 54.840 0.037 0.000 0.817 158 L CB 2.074 44.144 42.059 0.019 0.000 1.272 158 L HN 0.433 nan 8.230 nan 0.000 0.421 159 K N 4.172 124.586 120.400 0.022 0.000 2.281 159 K HA 0.518 4.833 4.320 -0.009 0.000 0.272 159 K C -0.918 175.696 176.600 0.024 0.000 1.048 159 K CA -0.393 55.909 56.287 0.024 0.000 0.898 159 K CB 0.748 33.260 32.500 0.020 0.000 1.128 159 K HN 0.536 nan 8.250 nan 0.000 0.460 160 I N 5.277 125.859 120.570 0.019 0.000 2.304 160 I HA 0.168 4.333 4.170 -0.009 0.000 0.291 160 I C 0.162 176.281 176.117 0.004 0.000 1.018 160 I CA -0.801 60.506 61.300 0.012 0.000 1.260 160 I CB 1.046 39.053 38.000 0.012 0.000 1.390 160 I HN 0.356 nan 8.210 nan 0.000 0.475 161 K N 6.609 127.010 120.400 0.002 0.000 2.276 161 K HA 0.496 4.810 4.320 -0.009 0.000 0.283 161 K C -0.294 176.286 176.600 -0.033 0.000 1.044 161 K CA -0.203 56.072 56.287 -0.020 0.000 0.944 161 K CB 1.782 34.282 32.500 0.000 0.000 1.012 161 K HN 0.534 nan 8.250 nan 0.000 0.472 162 V N -2.089 117.787 119.914 -0.064 0.000 3.167 162 V HA 0.931 5.046 4.120 -0.009 0.000 0.310 162 V C 0.437 176.471 176.094 -0.099 0.000 1.207 162 V CA -0.312 61.976 62.300 -0.020 0.000 1.059 162 V CB 1.824 33.709 31.823 0.103 0.000 1.079 162 V HN 0.794 nan 8.190 nan 0.000 0.446 163 G N -0.195 108.614 108.800 0.014 0.000 2.363 163 G HA2 -0.025 3.930 3.960 -0.009 0.000 0.213 163 G HA3 -0.025 3.930 3.960 -0.009 0.000 0.213 163 G C 0.392 175.322 174.900 0.051 0.000 1.028 163 G CA 0.808 45.883 45.100 -0.042 0.000 0.822 163 G HN 1.765 nan 8.290 nan 0.000 0.536 164 T N -2.182 112.430 114.554 0.096 0.000 3.015 164 T HA 0.562 4.907 4.350 -0.009 0.000 0.250 164 T C 1.138 175.895 174.700 0.095 0.000 1.057 164 T CA 0.886 63.024 62.100 0.064 0.000 1.066 164 T CB 1.409 70.295 68.868 0.029 0.000 0.959 164 T HN 1.850 nan 8.240 nan 0.000 0.488 165 G N 0.295 109.187 108.800 0.153 0.000 2.380 165 G HA2 0.409 4.364 3.960 -0.009 0.000 0.305 165 G HA3 0.409 4.364 3.960 -0.009 0.000 0.305 165 G C -0.094 174.853 174.900 0.078 0.000 1.672 165 G CA -0.672 44.494 45.100 0.109 0.000 0.904 165 G HN 0.021 nan 8.290 nan 0.000 0.686 166 I N 1.270 121.819 120.570 -0.035 0.000 2.113 166 I HA -0.279 3.886 4.170 -0.009 0.000 0.242 166 I C 2.953 179.002 176.117 -0.114 0.000 1.057 166 I CA 2.487 63.668 61.300 -0.198 0.000 1.314 166 I CB -0.125 37.697 38.000 -0.297 0.000 1.022 166 I HN 0.776 nan 8.210 nan 0.000 0.408 167 E N 1.353 121.509 120.200 -0.073 0.000 2.058 167 E HA -0.253 4.091 4.350 -0.009 0.000 0.194 167 E C 2.274 178.853 176.600 -0.036 0.000 0.997 167 E CA 1.825 58.192 56.400 -0.055 0.000 0.801 167 E CB -1.078 28.599 29.700 -0.039 0.000 0.746 167 E HN 0.516 nan 8.360 nan 0.000 0.450 168 A N 2.022 124.835 122.820 -0.012 0.000 1.930 168 A HA -0.175 4.140 4.320 -0.009 0.000 0.217 168 A C 1.880 179.471 177.584 0.011 0.000 1.175 168 A CA 1.744 53.780 52.037 -0.001 0.000 0.627 168 A CB -0.369 18.638 19.000 0.012 0.000 0.815 168 A HN 0.147 nan 8.150 nan 0.000 0.443 169 D N 0.097 120.528 120.400 0.051 0.000 2.117 169 D HA -0.094 4.541 4.640 -0.009 0.000 0.198 169 D C 1.890 178.210 176.300 0.032 0.000 0.982 169 D CA 1.090 55.153 54.000 0.105 0.000 0.828 169 D CB -0.312 40.672 40.800 0.306 0.000 0.967 169 D HN 0.522 nan 8.370 nan 0.000 0.464 170 I N 1.395 121.943 120.570 -0.036 0.000 2.226 170 I HA -0.242 3.923 4.170 -0.009 0.000 0.245 170 I C 2.552 178.589 176.117 -0.133 0.000 1.100 170 I CA 0.924 62.162 61.300 -0.104 0.000 1.374 170 I CB -0.229 37.697 38.000 -0.123 0.000 1.057 170 I HN -0.088 nan 8.210 nan 0.000 0.413 171 A N 0.926 123.691 122.820 -0.090 0.000 1.908 171 A HA -0.231 4.084 4.320 -0.009 0.000 0.218 171 A C 2.388 179.919 177.584 -0.089 0.000 1.181 171 A CA 1.609 53.594 52.037 -0.088 0.000 0.627 171 A CB -0.593 18.375 19.000 -0.052 0.000 0.818 171 A HN 0.328 nan 8.150 nan 0.000 0.445 172 R N -0.791 119.672 120.500 -0.062 0.000 2.073 172 R HA -0.095 4.240 4.340 -0.009 0.000 0.234 172 R C 2.067 178.321 176.300 -0.076 0.000 1.134 172 R CA 1.564 57.633 56.100 -0.052 0.000 0.952 172 R CB -0.631 29.656 30.300 -0.022 0.000 0.850 172 R HN 0.399 nan 8.270 nan 0.000 0.433 173 V N 1.581 121.439 119.914 -0.095 0.000 2.343 173 V HA -0.258 3.857 4.120 -0.009 0.000 0.247 173 V C 2.135 178.096 176.094 -0.222 0.000 1.051 173 V CA 1.747 63.971 62.300 -0.127 0.000 1.036 173 V CB -0.423 31.328 31.823 -0.120 0.000 0.654 173 V HN 0.317 nan 8.190 nan 0.000 0.451 174 K N 0.300 120.493 120.400 -0.345 0.000 2.057 174 K HA -0.139 4.175 4.320 -0.009 0.000 0.207 174 K C 2.313 178.829 176.600 -0.140 0.000 1.049 174 K CA 1.504 57.548 56.287 -0.405 0.000 0.931 174 K CB -0.414 31.843 32.500 -0.405 0.000 0.714 174 K HN 0.483 nan 8.250 nan 0.000 0.440 175 A N 1.423 124.180 122.820 -0.104 0.000 1.898 175 A HA -0.128 4.187 4.320 -0.009 0.000 0.216 175 A C 2.120 179.674 177.584 -0.051 0.000 1.181 175 A CA 1.205 53.209 52.037 -0.056 0.000 0.620 175 A CB -0.502 18.469 19.000 -0.049 0.000 0.819 175 A HN 0.155 nan 8.150 nan 0.000 0.442 176 I N -1.033 119.500 120.570 -0.063 0.000 2.202 176 I HA -0.232 3.933 4.170 -0.009 0.000 0.242 176 I C 2.671 178.746 176.117 -0.070 0.000 1.091 176 I CA 1.668 62.935 61.300 -0.055 0.000 1.368 176 I CB -0.234 37.736 38.000 -0.049 0.000 1.058 176 I HN 0.290 nan 8.210 nan 0.000 0.410 177 R N 1.429 121.876 120.500 -0.088 0.000 2.091 177 R HA -0.231 4.104 4.340 -0.009 0.000 0.238 177 R C 2.053 178.260 176.300 -0.156 0.000 1.136 177 R CA 1.886 57.896 56.100 -0.150 0.000 0.959 177 R CB -0.578 29.671 30.300 -0.086 0.000 0.856 177 R HN 0.397 nan 8.270 nan 0.000 0.437 178 E N -0.961 119.207 120.200 -0.054 0.000 2.150 178 E HA -0.127 4.218 4.350 -0.009 0.000 0.193 178 E C 1.594 178.181 176.600 -0.022 0.000 0.985 178 E CA 1.098 57.490 56.400 -0.012 0.000 0.814 178 E CB -0.109 29.610 29.700 0.031 0.000 0.752 178 E HN 0.484 nan 8.360 nan 0.000 0.466 179 A N 0.322 123.123 122.820 -0.031 0.000 1.930 179 A HA -0.074 4.241 4.320 -0.009 0.000 0.215 179 A C 2.219 179.790 177.584 -0.022 0.000 1.176 179 A CA 1.313 53.338 52.037 -0.020 0.000 0.632 179 A CB -0.218 18.770 19.000 -0.019 0.000 0.819 179 A HN 0.285 nan 8.150 nan 0.000 0.445 180 V N -3.988 115.901 119.914 -0.042 0.000 3.590 180 V HA 0.546 4.661 4.120 -0.009 0.000 0.265 180 V C 1.136 177.205 176.094 -0.042 0.000 1.239 180 V CA 0.456 62.737 62.300 -0.032 0.000 1.117 180 V CB -1.127 30.680 31.823 -0.027 0.000 0.818 180 V HN 1.663 nan 8.190 nan 0.000 0.451 181 G N 0.317 109.060 108.800 -0.095 0.000 2.728 181 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.294 181 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.294 181 G C -0.432 174.352 174.900 -0.195 0.000 1.342 181 G CA 0.011 45.062 45.100 -0.081 0.000 0.866 181 G HN 0.272 nan 8.290 nan 0.000 0.534 182 F N 0.418 120.389 119.950 0.036 0.000 2.727 182 F HA 0.242 4.764 4.527 -0.009 0.000 0.302 182 F C 2.012 177.831 175.800 0.032 0.000 1.097 182 F CA 0.591 58.612 58.000 0.035 0.000 1.330 182 F CB 0.554 39.566 39.000 0.020 0.000 1.084 182 F HN 0.353 nan 8.300 nan 0.000 0.578 183 D N 0.165 120.656 120.400 0.151 0.000 2.349 183 D HA 0.049 4.684 4.640 -0.009 0.000 0.215 183 D C 0.767 177.114 176.300 0.078 0.000 1.016 183 D CA 0.694 54.758 54.000 0.107 0.000 0.870 183 D CB 0.632 41.480 40.800 0.079 0.000 0.917 183 D HN 0.063 nan 8.370 nan 0.000 0.524 184 I N 1.487 122.092 120.570 0.059 0.000 2.385 184 I HA 0.148 4.312 4.170 -0.009 0.000 0.294 184 I C 0.738 176.888 176.117 0.054 0.000 0.988 184 I CA -0.649 60.681 61.300 0.050 0.000 1.265 184 I CB 1.241 39.259 38.000 0.030 0.000 1.388 184 I HN -0.412 nan 8.210 nan 0.000 0.480 185 K N 6.387 126.826 120.400 0.065 0.000 2.249 185 K HA 0.570 4.885 4.320 -0.009 0.000 0.280 185 K C -0.903 175.732 176.600 0.058 0.000 1.033 185 K CA -0.465 55.863 56.287 0.068 0.000 0.946 185 K CB 1.232 33.774 32.500 0.070 0.000 1.005 185 K HN 0.424 nan 8.250 nan 0.000 0.469 186 L N 4.537 125.794 121.223 0.057 0.000 2.376 186 L HA 0.466 4.801 4.340 -0.009 0.000 0.275 186 L C -0.226 176.678 176.870 0.056 0.000 0.987 186 L CA -0.911 53.958 54.840 0.048 0.000 0.828 186 L CB 1.546 43.625 42.059 0.034 0.000 1.249 186 L HN 0.593 nan 8.230 nan 0.000 0.409 187 R N 3.752 124.282 120.500 0.049 0.000 2.637 187 R HA 0.837 5.172 4.340 -0.009 0.000 0.291 187 R C -1.330 174.994 176.300 0.041 0.000 0.963 187 R CA -0.865 55.264 56.100 0.048 0.000 0.901 187 R CB 1.752 32.077 30.300 0.041 0.000 1.160 187 R HN 0.452 nan 8.270 nan 0.000 0.457 188 L N 1.166 122.417 121.223 0.046 0.000 2.334 188 L HA 0.516 4.850 4.340 -0.009 0.000 0.270 188 L C -0.555 176.307 176.870 -0.014 0.000 1.018 188 L CA -0.993 53.867 54.840 0.034 0.000 0.811 188 L CB 1.632 43.746 42.059 0.091 0.000 1.271 188 L HN 0.694 nan 8.230 nan 0.000 0.443 189 D N 0.390 120.749 120.400 -0.067 0.000 2.478 189 D HA 0.385 5.020 4.640 -0.009 0.000 0.240 189 D C -0.129 176.030 176.300 -0.235 0.000 1.364 189 D CA -0.367 53.560 54.000 -0.122 0.000 0.987 189 D CB 2.133 42.894 40.800 -0.065 0.000 1.328 189 D HN 0.564 nan 8.370 nan 0.000 0.584 190 A N 3.431 125.995 122.820 -0.427 0.000 2.275 190 A HA 0.152 4.467 4.320 -0.009 0.000 0.212 190 A C 0.800 178.120 177.584 -0.441 0.000 1.201 190 A CA -0.032 51.597 52.037 -0.680 0.000 0.843 190 A CB -0.651 17.424 19.000 -1.541 0.000 0.873 190 A HN 0.749 nan 8.150 nan 0.000 0.492 191 N N 0.325 118.866 118.700 -0.264 0.000 2.699 191 N HA -0.270 4.465 4.740 -0.009 0.000 0.256 191 N C 0.022 175.436 175.510 -0.160 0.000 0.993 191 N CA 0.868 53.821 53.050 -0.162 0.000 0.759 191 N CB -1.207 37.202 38.487 -0.130 0.000 0.906 191 N HN 0.690 nan 8.380 nan 0.000 0.541 192 Q N -4.424 115.276 119.800 -0.167 0.000 2.416 192 Q HA -0.341 3.994 4.340 -0.009 0.000 0.235 192 Q C 1.212 177.142 176.000 -0.117 0.000 0.773 192 Q CA 0.992 56.731 55.803 -0.107 0.000 1.286 192 Q CB -1.637 27.075 28.738 -0.043 0.000 1.556 192 Q HN 0.698 nan 8.270 nan 0.000 0.650 193 A N -0.391 122.287 122.820 -0.237 0.000 2.014 193 A HA -0.055 4.260 4.320 -0.009 0.000 0.218 193 A C 0.405 178.017 177.584 0.047 0.000 1.163 193 A CA 0.723 52.663 52.037 -0.161 0.000 0.652 193 A CB 0.005 18.855 19.000 -0.251 0.000 0.808 193 A HN 0.400 nan 8.150 nan 0.000 0.449 194 W N 0.510 121.815 121.300 0.009 0.000 2.516 194 W HA 0.487 5.142 4.660 -0.008 0.000 0.343 194 W C 0.512 177.044 176.519 0.020 0.000 1.094 194 W CA -0.708 56.646 57.345 0.014 0.000 1.250 194 W CB -0.039 29.433 29.460 0.020 0.000 1.308 194 W HN 0.168 nan 8.180 nan 0.000 0.588 195 T N -1.098 113.610 114.554 0.257 0.000 2.868 195 T HA 0.184 4.529 4.350 -0.009 0.000 0.292 195 T C -1.734 173.070 174.700 0.173 0.000 1.028 195 T CA -1.251 60.937 62.100 0.148 0.000 1.059 195 T CB 1.520 70.437 68.868 0.081 0.000 0.991 195 T HN 0.025 nan 8.240 nan 0.000 0.531 196 P HA -0.091 nan 4.420 nan 0.000 0.216 196 P C 1.460 178.912 177.300 0.253 0.000 1.153 196 P CA 1.354 64.584 63.100 0.217 0.000 0.858 196 P CB 0.079 31.868 31.700 0.149 0.000 0.789 197 K N -0.887 119.606 120.400 0.156 0.000 2.057 197 K HA -0.125 4.190 4.320 -0.009 0.000 0.206 197 K C 1.694 178.327 176.600 0.056 0.000 1.050 197 K CA 1.390 57.765 56.287 0.146 0.000 0.935 197 K CB -0.546 31.994 32.500 0.066 0.000 0.715 197 K HN 0.105 nan 8.250 nan 0.000 0.439 198 D N 0.739 121.146 120.400 0.011 0.000 2.144 198 D HA -0.101 4.533 4.640 -0.009 0.000 0.200 198 D C 1.794 177.946 176.300 -0.247 0.000 0.978 198 D CA 1.106 55.034 54.000 -0.120 0.000 0.833 198 D CB -0.133 40.596 40.800 -0.119 0.000 0.961 198 D HN 0.177 nan 8.370 nan 0.000 0.470 199 A N 0.460 123.255 122.820 -0.040 0.000 1.877 199 A HA -0.160 4.155 4.320 -0.009 0.000 0.216 199 A C 2.514 180.071 177.584 -0.045 0.000 1.186 199 A CA 1.435 53.497 52.037 0.042 0.000 0.620 199 A CB -0.846 18.394 19.000 0.400 0.000 0.822 199 A HN 0.148 nan 8.150 nan 0.000 0.443 200 V N 0.269 120.196 119.914 0.022 0.000 2.343 200 V HA -0.281 3.834 4.120 -0.009 0.000 0.247 200 V C 2.544 178.606 176.094 -0.055 0.000 1.051 200 V CA 2.422 64.718 62.300 -0.006 0.000 1.036 200 V CB -0.681 31.149 31.823 0.012 0.000 0.654 200 V HN 0.679 nan 8.190 nan 0.000 0.451 201 K N 0.177 120.527 120.400 -0.083 0.000 2.026 201 K HA -0.183 4.131 4.320 -0.009 0.000 0.208 201 K C 2.206 178.712 176.600 -0.158 0.000 1.048 201 K CA 1.622 57.847 56.287 -0.104 0.000 0.929 201 K CB -0.324 32.108 32.500 -0.112 0.000 0.713 201 K HN 0.431 nan 8.250 nan 0.000 0.439 202 A N 1.170 123.813 122.820 -0.296 0.000 1.898 202 A HA -0.103 4.211 4.320 -0.009 0.000 0.216 202 A C 2.069 179.541 177.584 -0.187 0.000 1.181 202 A CA 1.326 53.144 52.037 -0.364 0.000 0.620 202 A CB -0.514 17.979 19.000 -0.845 0.000 0.819 202 A HN 0.338 nan 8.150 nan 0.000 0.442 203 I N -0.518 119.979 120.570 -0.122 0.000 2.286 203 I HA -0.303 3.862 4.170 -0.009 0.000 0.248 203 I C 2.704 178.830 176.117 0.015 0.000 1.115 203 I CA 1.432 62.733 61.300 0.001 0.000 1.392 203 I CB -0.396 37.631 38.000 0.045 0.000 1.065 203 I HN 0.447 nan 8.210 nan 0.000 0.418 204 Q N 0.488 120.281 119.800 -0.011 0.000 2.172 204 Q HA -0.090 4.245 4.340 -0.009 0.000 0.200 204 Q C 2.379 178.396 176.000 0.028 0.000 0.964 204 Q CA 1.385 57.192 55.803 0.007 0.000 0.855 204 Q CB -0.178 28.555 28.738 -0.009 0.000 0.918 204 Q HN 0.553 nan 8.270 nan 0.000 0.444 205 A N 0.162 122.988 122.820 0.010 0.000 2.066 205 A HA -0.067 4.248 4.320 -0.009 0.000 0.218 205 A C 1.477 179.144 177.584 0.139 0.000 1.157 205 A CA 0.875 52.937 52.037 0.042 0.000 0.670 205 A CB 0.087 19.076 19.000 -0.018 0.000 0.804 205 A HN 0.205 nan 8.150 nan 0.000 0.453 206 L N -1.075 120.231 121.223 0.137 0.000 2.667 206 L HA 0.324 4.659 4.340 -0.009 0.000 0.232 206 L C 2.338 179.399 176.870 0.319 0.000 1.138 206 L CA 0.690 55.702 54.840 0.288 0.000 0.921 206 L CB -0.527 41.610 42.059 0.129 0.000 1.180 206 L HN 0.306 nan 8.230 nan 0.000 0.487 207 A N -0.276 122.653 122.820 0.181 0.000 1.927 207 A HA -0.228 4.087 4.320 -0.009 0.000 0.220 207 A C 1.787 179.418 177.584 0.079 0.000 1.185 207 A CA 2.124 54.226 52.037 0.108 0.000 0.639 207 A CB -0.361 18.672 19.000 0.055 0.000 0.820 207 A HN 0.402 nan 8.150 nan 0.000 0.451 208 D N -2.041 118.366 120.400 0.011 0.000 2.349 208 D HA 0.031 4.665 4.640 -0.009 0.000 0.224 208 D C 0.239 176.422 176.300 -0.195 0.000 1.029 208 D CA 0.494 54.404 54.000 -0.149 0.000 0.879 208 D CB -0.112 40.526 40.800 -0.269 0.000 0.906 208 D HN 0.663 nan 8.370 nan 0.000 0.528 209 Y N 0.551 120.969 120.300 0.197 0.000 2.468 209 Y HA 0.095 4.640 4.550 -0.009 0.000 0.268 209 Y C 0.713 176.774 175.900 0.269 0.000 1.177 209 Y CA -0.278 57.969 58.100 0.245 0.000 1.265 209 Y CB 0.003 38.518 38.460 0.092 0.000 1.103 209 Y HN -0.104 nan 8.280 nan 0.000 0.522 210 Q N 1.428 121.426 119.800 0.329 0.000 2.453 210 Q HA -0.190 4.144 4.340 -0.009 0.000 0.350 210 Q C -1.117 175.000 176.000 0.195 0.000 1.447 210 Q CA -0.226 55.732 55.803 0.258 0.000 0.968 210 Q CB -0.917 28.048 28.738 0.378 0.000 1.175 210 Q HN 0.254 nan 8.270 nan 0.000 0.354 211 I N 2.192 122.860 120.570 0.163 0.000 2.416 211 I HA -0.015 4.150 4.170 -0.009 0.000 0.288 211 I C 1.632 177.809 176.117 0.101 0.000 1.051 211 I CA 0.595 61.972 61.300 0.128 0.000 1.375 211 I CB 1.083 39.159 38.000 0.128 0.000 1.407 211 I HN 0.598 nan 8.210 nan 0.000 0.516 212 E N 6.519 126.772 120.200 0.087 0.000 2.047 212 E HA -0.119 4.225 4.350 -0.009 0.000 0.191 212 E C -0.335 176.303 176.600 0.063 0.000 0.987 212 E CA 1.185 57.628 56.400 0.072 0.000 0.799 212 E CB 0.411 30.149 29.700 0.065 0.000 0.752 212 E HN 0.582 nan 8.360 nan 0.000 0.449 213 L N -3.575 117.686 121.223 0.065 0.000 2.869 213 L HA 0.489 4.824 4.340 -0.009 0.000 0.265 213 L C -1.406 175.504 176.870 0.066 0.000 1.011 213 L CA -1.118 53.757 54.840 0.059 0.000 0.913 213 L CB 1.767 43.853 42.059 0.045 0.000 1.490 213 L HN -0.303 nan 8.230 nan 0.000 0.410 214 V N 0.349 120.303 119.914 0.068 0.000 2.483 214 V HA 0.533 4.648 4.120 -0.009 0.000 0.297 214 V C -0.315 175.800 176.094 0.034 0.000 1.027 214 V CA -0.339 62.004 62.300 0.071 0.000 0.855 214 V CB 1.456 33.362 31.823 0.139 0.000 0.995 214 V HN 0.837 nan 8.190 nan 0.000 0.424 215 E N 2.355 122.552 120.200 -0.005 0.000 2.249 215 E HA 0.312 4.657 4.350 -0.009 0.000 0.280 215 E C -0.097 176.469 176.600 -0.057 0.000 1.016 215 E CA -0.636 55.751 56.400 -0.022 0.000 0.830 215 E CB 0.833 30.516 29.700 -0.028 0.000 1.081 215 E HN 0.646 nan 8.360 nan 0.000 0.395 216 Q N 3.442 123.226 119.800 -0.026 0.000 2.377 216 Q HA -0.182 4.152 4.340 -0.009 0.000 0.368 216 Q C -1.906 174.041 176.000 -0.089 0.000 1.284 216 Q CA 0.339 56.125 55.803 -0.030 0.000 1.172 216 Q CB -0.084 28.643 28.738 -0.019 0.000 1.331 216 Q HN 0.388 nan 8.270 nan 0.000 0.311 217 P HA -0.097 nan 4.420 nan 0.000 0.221 217 P C 0.421 177.717 177.300 -0.006 0.000 1.150 217 P CA 1.471 64.529 63.100 -0.069 0.000 0.800 217 P CB 0.104 31.924 31.700 0.201 0.000 0.787 218 V N -4.497 115.440 119.914 0.039 0.000 3.158 218 V HA 0.541 4.656 4.120 -0.009 0.000 0.315 218 V C -0.002 176.106 176.094 0.025 0.000 1.148 218 V CA -1.658 60.677 62.300 0.058 0.000 1.042 218 V CB 1.394 33.275 31.823 0.098 0.000 1.101 218 V HN -0.333 nan 8.190 nan 0.000 0.448 219 K N 1.681 122.097 120.400 0.028 0.000 2.550 219 K HA 0.011 4.326 4.320 -0.009 0.000 0.280 219 K C 1.618 178.230 176.600 0.019 0.000 0.987 219 K CA 0.845 57.142 56.287 0.017 0.000 1.048 219 K CB 0.421 32.930 32.500 0.015 0.000 0.879 219 K HN 0.920 nan 8.250 nan 0.000 0.491 220 R N 2.501 123.012 120.500 0.019 0.000 2.127 220 R HA -0.128 4.207 4.340 -0.009 0.000 0.238 220 R C 1.043 177.342 176.300 -0.001 0.000 1.134 220 R CA 1.041 57.155 56.100 0.023 0.000 0.975 220 R CB -0.044 30.277 30.300 0.035 0.000 0.865 220 R HN 0.309 nan 8.270 nan 0.000 0.447 221 R N 0.824 121.315 120.500 -0.015 0.000 2.299 221 R HA 0.019 4.354 4.340 -0.009 0.000 0.197 221 R C -0.009 176.286 176.300 -0.009 0.000 0.971 221 R CA 0.428 56.512 56.100 -0.027 0.000 1.030 221 R CB -0.279 29.998 30.300 -0.038 0.000 0.932 221 R HN 0.262 nan 8.270 nan 0.000 0.477 222 D N 1.130 121.534 120.400 0.006 0.000 2.767 222 D HA 0.087 4.722 4.640 -0.009 0.000 0.241 222 D C 1.172 177.489 176.300 0.028 0.000 1.187 222 D CA -0.079 53.930 54.000 0.015 0.000 0.999 222 D CB -0.059 40.754 40.800 0.023 0.000 1.042 222 D HN 0.009 nan 8.370 nan 0.000 0.510 223 L N 0.726 121.962 121.223 0.022 0.000 2.191 223 L HA -0.093 4.242 4.340 -0.009 0.000 0.212 223 L C 1.971 178.867 176.870 0.045 0.000 1.103 223 L CA 0.907 55.766 54.840 0.031 0.000 0.769 223 L CB -0.119 41.952 42.059 0.020 0.000 0.908 223 L HN 0.306 nan 8.230 nan 0.000 0.438 224 E N 0.159 120.382 120.200 0.040 0.000 2.072 224 E HA -0.106 4.239 4.350 -0.009 0.000 0.190 224 E C 2.290 178.943 176.600 0.087 0.000 0.982 224 E CA 0.939 57.371 56.400 0.052 0.000 0.803 224 E CB -0.223 29.493 29.700 0.027 0.000 0.755 224 E HN 0.524 nan 8.360 nan 0.000 0.453 225 G N 1.546 110.388 108.800 0.071 0.000 2.408 225 G HA2 -0.221 3.734 3.960 -0.009 0.000 0.217 225 G HA3 -0.221 3.734 3.960 -0.009 0.000 0.217 225 G C 1.567 176.565 174.900 0.164 0.000 1.150 225 G CA 0.306 45.471 45.100 0.108 0.000 0.776 225 G HN 0.107 nan 8.290 nan 0.000 0.542 226 L N 0.661 121.952 121.223 0.113 0.000 2.056 226 L HA 0.147 4.482 4.340 -0.009 0.000 0.207 226 L C 2.581 179.514 176.870 0.105 0.000 1.078 226 L CA 2.117 57.019 54.840 0.104 0.000 0.749 226 L CB -0.485 41.617 42.059 0.071 0.000 0.901 226 L HN 0.200 nan 8.230 nan 0.000 0.433 227 K N -1.859 118.601 120.400 0.102 0.000 2.097 227 K HA -0.258 4.057 4.320 -0.009 0.000 0.205 227 K C 2.258 178.922 176.600 0.107 0.000 1.050 227 K CA 1.561 57.900 56.287 0.087 0.000 0.938 227 K CB -0.383 32.163 32.500 0.077 0.000 0.718 227 K HN 0.397 nan 8.250 nan 0.000 0.442 228 Y N 1.221 121.538 120.300 0.029 0.000 2.128 228 Y HA -0.275 4.270 4.550 -0.009 0.000 0.284 228 Y C 1.860 177.781 175.900 0.036 0.000 1.154 228 Y CA 1.645 59.763 58.100 0.029 0.000 1.149 228 Y CB -0.447 38.031 38.460 0.029 0.000 0.976 228 Y HN -0.175 nan 8.280 nan 0.000 0.505 229 V N -0.414 119.531 119.914 0.051 0.000 2.295 229 V HA -0.354 3.761 4.120 -0.009 0.000 0.246 229 V C 2.302 178.360 176.094 -0.060 0.000 1.049 229 V CA 2.502 64.787 62.300 -0.026 0.000 1.024 229 V CB -1.298 30.589 31.823 0.106 0.000 0.648 229 V HN 0.487 nan 8.190 nan 0.000 0.447 230 T N 0.658 115.208 114.554 -0.007 0.000 2.720 230 T HA -0.189 4.155 4.350 -0.009 0.000 0.268 230 T C 1.940 176.614 174.700 -0.042 0.000 1.037 230 T CA 2.007 64.102 62.100 -0.007 0.000 1.144 230 T CB -0.366 68.511 68.868 0.016 0.000 0.864 230 T HN 0.726 nan 8.240 nan 0.000 0.444 231 S N 0.404 116.061 115.700 -0.072 0.000 2.562 231 S HA 0.066 4.531 4.470 -0.009 0.000 0.221 231 S C 1.724 176.234 174.600 -0.150 0.000 0.975 231 S CA 0.130 58.279 58.200 -0.086 0.000 0.918 231 S CB -0.049 63.116 63.200 -0.058 0.000 0.772 231 S HN 0.271 nan 8.310 nan 0.000 0.531 232 Q N 0.897 120.557 119.800 -0.232 0.000 2.352 232 Q HA 0.321 4.656 4.340 -0.009 0.000 0.212 232 Q C 0.546 176.464 176.000 -0.136 0.000 0.888 232 Q CA 0.293 55.943 55.803 -0.256 0.000 0.934 232 Q CB 1.182 29.627 28.738 -0.488 0.000 1.093 232 Q HN 0.686 nan 8.270 nan 0.000 0.523 233 V N -2.017 117.844 119.914 -0.089 0.000 2.962 233 V HA 0.477 4.592 4.120 -0.009 0.000 0.313 233 V C 0.651 176.734 176.094 -0.020 0.000 1.099 233 V CA -0.945 61.330 62.300 -0.041 0.000 0.971 233 V CB 2.058 33.871 31.823 -0.016 0.000 1.028 233 V HN -0.034 nan 8.190 nan 0.000 0.430 234 N N 1.072 119.768 118.700 -0.006 0.000 2.446 234 N HA -0.029 4.706 4.740 -0.009 0.000 0.179 234 N C 0.614 176.133 175.510 0.015 0.000 1.054 234 N CA 0.568 53.619 53.050 0.002 0.000 0.905 234 N CB 0.216 38.705 38.487 0.003 0.000 0.973 234 N HN 0.868 nan 8.380 nan 0.000 0.448 235 T N 1.041 115.610 114.554 0.024 0.000 2.940 235 T HA 0.018 4.363 4.350 -0.009 0.000 0.309 235 T C 0.004 174.726 174.700 0.037 0.000 1.056 235 T CA 0.291 62.415 62.100 0.040 0.000 1.137 235 T CB 0.884 69.787 68.868 0.057 0.000 0.976 235 T HN 0.037 nan 8.240 nan 0.000 0.547 236 T N 5.005 119.583 114.554 0.040 0.000 2.853 236 T HA 0.201 4.546 4.350 -0.009 0.000 0.298 236 T C 0.294 175.019 174.700 0.042 0.000 0.978 236 T CA -0.290 61.831 62.100 0.036 0.000 1.152 236 T CB -0.079 68.810 68.868 0.035 0.000 0.914 236 T HN 0.257 nan 8.240 nan 0.000 0.539 237 I N 4.056 124.649 120.570 0.038 0.000 2.377 237 I HA 0.415 4.580 4.170 -0.009 0.000 0.293 237 I C 0.083 176.221 176.117 0.035 0.000 0.987 237 I CA -0.756 60.570 61.300 0.043 0.000 1.185 237 I CB 1.429 39.457 38.000 0.046 0.000 1.341 237 I HN 0.628 nan 8.210 nan 0.000 0.455 238 M N 5.204 124.823 119.600 0.032 0.000 2.383 238 M HA 0.698 5.172 4.480 -0.009 0.000 0.325 238 M C -0.744 175.572 176.300 0.026 0.000 1.092 238 M CA -0.549 54.766 55.300 0.025 0.000 0.961 238 M CB 1.990 34.601 32.600 0.019 0.000 1.672 238 M HN 0.693 nan 8.290 nan 0.000 0.438 239 A N 2.993 125.831 122.820 0.030 0.000 2.310 239 A HA 0.465 4.780 4.320 -0.009 0.000 0.299 239 A C -0.502 177.106 177.584 0.039 0.000 1.147 239 A CA -0.387 51.674 52.037 0.039 0.000 0.818 239 A CB 0.833 19.861 19.000 0.047 0.000 1.096 239 A HN 0.958 nan 8.150 nan 0.000 0.495 240 D N 0.381 120.811 120.400 0.049 0.000 3.054 240 D HA 0.030 4.664 4.640 -0.009 0.000 0.209 240 D C 1.263 177.629 176.300 0.109 0.000 1.527 240 D CA 0.484 54.513 54.000 0.047 0.000 1.427 240 D CB -0.261 40.552 40.800 0.021 0.000 1.059 240 D HN 0.444 nan 8.370 nan 0.000 0.243 241 E N 0.133 120.416 120.200 0.138 0.000 2.265 241 E HA -0.003 4.342 4.350 -0.009 0.000 0.196 241 E C 1.828 178.623 176.600 0.325 0.000 0.996 241 E CA 0.917 57.492 56.400 0.293 0.000 0.832 241 E CB -0.039 29.796 29.700 0.225 0.000 0.756 241 E HN 0.050 nan 8.360 nan 0.000 0.491 242 S N -0.626 115.178 115.700 0.174 0.000 2.555 242 S HA -0.014 4.451 4.470 -0.009 0.000 0.230 242 S C 0.391 175.078 174.600 0.146 0.000 0.978 242 S CA 0.163 58.431 58.200 0.114 0.000 0.934 242 S CB 0.029 63.270 63.200 0.068 0.000 0.766 242 S HN 0.320 nan 8.310 nan 0.000 0.533 243 C N 1.287 120.725 119.300 0.230 0.000 2.455 243 C HA 0.568 5.023 4.460 -0.009 0.000 0.321 243 C C 0.593 175.793 174.990 0.350 0.000 1.102 243 C CA -0.917 58.233 59.018 0.222 0.000 1.413 243 C CB -1.441 26.369 27.740 0.118 0.000 1.952 243 C HN 0.391 nan 8.230 nan 0.000 0.428 244 F N 2.293 122.274 119.950 0.052 0.000 2.243 244 F HA 0.214 4.735 4.527 -0.009 0.000 0.287 244 F C 1.377 177.218 175.800 0.068 0.000 1.067 244 F CA 0.917 58.965 58.000 0.080 0.000 1.304 244 F CB -0.141 38.942 39.000 0.138 0.000 1.087 244 F HN 0.631 nan 8.300 nan 0.000 0.513 245 D N -1.655 118.907 120.400 0.270 0.000 2.689 245 D HA 0.484 5.119 4.640 -0.009 0.000 0.255 245 D C 1.054 177.407 176.300 0.089 0.000 1.113 245 D CA -0.143 53.948 54.000 0.153 0.000 1.115 245 D CB 0.176 41.075 40.800 0.166 0.000 1.334 245 D HN -0.012 nan 8.370 nan 0.000 0.621 246 A N -0.760 122.091 122.820 0.051 0.000 1.933 246 A HA -0.213 4.102 4.320 -0.009 0.000 0.218 246 A C 1.984 179.586 177.584 0.030 0.000 1.175 246 A CA 1.668 53.719 52.037 0.023 0.000 0.628 246 A CB -0.995 18.003 19.000 -0.003 0.000 0.814 246 A HN 0.592 nan 8.150 nan 0.000 0.444 247 Q N -0.466 119.358 119.800 0.040 0.000 2.124 247 Q HA -0.174 4.161 4.340 -0.009 0.000 0.202 247 Q C 1.359 177.379 176.000 0.032 0.000 0.977 247 Q CA 1.371 57.194 55.803 0.032 0.000 0.850 247 Q CB -0.205 28.553 28.738 0.034 0.000 0.901 247 Q HN 0.605 nan 8.270 nan 0.000 0.429 248 D N 0.552 120.981 120.400 0.049 0.000 2.117 248 D HA -0.113 4.522 4.640 -0.009 0.000 0.198 248 D C 1.824 178.150 176.300 0.042 0.000 0.982 248 D CA 1.290 55.319 54.000 0.048 0.000 0.828 248 D CB -0.183 40.668 40.800 0.085 0.000 0.967 248 D HN 0.232 nan 8.370 nan 0.000 0.464 249 A N 0.911 123.758 122.820 0.044 0.000 1.908 249 A HA -0.167 4.148 4.320 -0.009 0.000 0.218 249 A C 2.181 179.777 177.584 0.020 0.000 1.181 249 A CA 1.043 53.098 52.037 0.031 0.000 0.627 249 A CB -0.769 18.244 19.000 0.022 0.000 0.818 249 A HN 0.215 nan 8.150 nan 0.000 0.445 250 L N -0.286 120.947 121.223 0.017 0.000 2.083 250 L HA -0.143 4.191 4.340 -0.009 0.000 0.209 250 L C 2.291 179.168 176.870 0.013 0.000 1.083 250 L CA 2.616 57.463 54.840 0.012 0.000 0.752 250 L CB -0.559 41.505 42.059 0.010 0.000 0.899 250 L HN 0.515 nan 8.230 nan 0.000 0.433 251 E N -0.627 119.582 120.200 0.015 0.000 2.072 251 E HA -0.176 4.169 4.350 -0.009 0.000 0.191 251 E C 2.159 178.768 176.600 0.016 0.000 0.985 251 E CA 1.407 57.815 56.400 0.013 0.000 0.801 251 E CB -0.313 29.394 29.700 0.011 0.000 0.750 251 E HN 0.529 nan 8.360 nan 0.000 0.452 252 L N 0.066 121.302 121.223 0.020 0.000 2.141 252 L HA -0.126 4.208 4.340 -0.009 0.000 0.209 252 L C 2.472 179.354 176.870 0.019 0.000 1.094 252 L CA 1.169 56.022 54.840 0.023 0.000 0.763 252 L CB -0.616 41.460 42.059 0.029 0.000 0.908 252 L HN 0.206 nan 8.230 nan 0.000 0.437 253 V N -3.007 116.917 119.914 0.015 0.000 2.453 253 V HA -0.182 3.932 4.120 -0.009 0.000 0.247 253 V C 2.302 178.402 176.094 0.011 0.000 1.048 253 V CA 1.227 63.534 62.300 0.012 0.000 1.049 253 V CB -0.718 31.109 31.823 0.008 0.000 0.672 253 V HN 0.347 nan 8.190 nan 0.000 0.457 254 K N 0.855 121.262 120.400 0.011 0.000 2.057 254 K HA -0.090 4.225 4.320 -0.009 0.000 0.207 254 K C 2.196 178.804 176.600 0.012 0.000 1.049 254 K CA 1.817 58.110 56.287 0.010 0.000 0.931 254 K CB -0.230 32.276 32.500 0.009 0.000 0.714 254 K HN 0.498 nan 8.250 nan 0.000 0.440 255 K N -0.510 119.898 120.400 0.015 0.000 2.400 255 K HA 0.045 4.360 4.320 -0.009 0.000 0.194 255 K C 0.764 177.376 176.600 0.020 0.000 1.033 255 K CA 0.537 56.834 56.287 0.018 0.000 1.021 255 K CB 0.497 33.009 32.500 0.020 0.000 0.808 255 K HN 0.307 nan 8.250 nan 0.000 0.505 256 G N 2.055 110.866 108.800 0.018 0.000 2.273 256 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.280 256 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.280 256 G C 0.654 175.568 174.900 0.023 0.000 1.047 256 G CA 0.725 45.835 45.100 0.018 0.000 0.869 256 G HN 0.266 nan 8.290 nan 0.000 0.502 257 T N -1.394 113.176 114.554 0.026 0.000 2.746 257 T HA 0.184 4.529 4.350 -0.009 0.000 0.267 257 T C 1.559 176.279 174.700 0.034 0.000 1.039 257 T CA 1.900 64.020 62.100 0.033 0.000 1.142 257 T CB -0.114 68.775 68.868 0.034 0.000 0.866 257 T HN 1.568 nan 8.240 nan 0.000 0.444 258 V N -1.638 118.293 119.914 0.029 0.000 3.156 258 V HA 0.567 4.682 4.120 -0.009 0.000 0.310 258 V C -0.365 175.742 176.094 0.021 0.000 1.234 258 V CA -0.925 61.392 62.300 0.028 0.000 1.065 258 V CB 1.955 33.797 31.823 0.031 0.000 1.088 258 V HN -0.130 nan 8.190 nan 0.000 0.451 259 D N -0.272 120.141 120.400 0.021 0.000 2.324 259 D HA 0.284 4.918 4.640 -0.009 0.000 0.212 259 D C 0.296 176.605 176.300 0.015 0.000 0.984 259 D CA 1.079 55.089 54.000 0.017 0.000 0.885 259 D CB 1.485 42.295 40.800 0.018 0.000 0.996 259 D HN 0.386 nan 8.370 nan 0.000 0.505 260 V N 0.953 120.877 119.914 0.017 0.000 3.114 260 V HA 0.450 4.564 4.120 -0.009 0.000 0.308 260 V C -0.684 175.419 176.094 0.015 0.000 1.168 260 V CA -0.820 61.488 62.300 0.013 0.000 1.015 260 V CB 3.253 35.085 31.823 0.014 0.000 1.050 260 V HN -0.116 nan 8.190 nan 0.000 0.433 261 I N 2.387 122.963 120.570 0.011 0.000 2.545 261 I HA 0.396 4.561 4.170 -0.009 0.000 0.292 261 I C -0.639 175.481 176.117 0.005 0.000 1.040 261 I CA -0.578 60.730 61.300 0.013 0.000 1.068 261 I CB 2.144 40.153 38.000 0.015 0.000 1.251 261 I HN 0.596 nan 8.210 nan 0.000 0.424 262 N N 7.467 126.170 118.700 0.005 0.000 2.422 262 N HA 0.387 5.122 4.740 -0.009 0.000 0.264 262 N C -1.059 174.440 175.510 -0.019 0.000 1.063 262 N CA -0.077 52.967 53.050 -0.009 0.000 0.959 262 N CB 0.877 39.358 38.487 -0.011 0.000 1.087 262 N HN 0.473 nan 8.380 nan 0.000 0.483 263 I N 3.087 123.640 120.570 -0.028 0.000 2.359 263 I HA 0.272 4.437 4.170 -0.009 0.000 0.294 263 I C 0.244 176.326 176.117 -0.058 0.000 0.987 263 I CA -0.537 60.740 61.300 -0.039 0.000 1.225 263 I CB 1.155 39.134 38.000 -0.035 0.000 1.366 263 I HN 0.225 nan 8.210 nan 0.000 0.466 264 K N 6.171 126.523 120.400 -0.081 0.000 2.426 264 K HA 0.426 4.741 4.320 -0.009 0.000 0.254 264 K C 0.491 177.036 176.600 -0.092 0.000 0.936 264 K CA -0.702 55.527 56.287 -0.097 0.000 0.801 264 K CB 2.602 35.019 32.500 -0.138 0.000 1.139 264 K HN 0.548 nan 8.250 nan 0.000 0.424 265 L N 1.919 123.099 121.223 -0.072 0.000 2.191 265 L HA -0.152 4.183 4.340 -0.009 0.000 0.212 265 L C 1.699 178.535 176.870 -0.058 0.000 1.103 265 L CA 1.077 55.886 54.840 -0.052 0.000 0.769 265 L CB -0.211 41.826 42.059 -0.037 0.000 0.908 265 L HN 0.669 nan 8.230 nan 0.000 0.438 266 M N -0.878 118.669 119.600 -0.089 0.000 2.558 266 M HA -0.056 4.419 4.480 -0.009 0.000 0.255 266 M C 1.829 178.033 176.300 -0.160 0.000 1.113 266 M CA 1.209 56.446 55.300 -0.106 0.000 1.097 266 M CB -0.526 32.007 32.600 -0.111 0.000 1.426 266 M HN 0.181 nan 8.290 nan 0.000 0.488 267 K N -0.284 119.990 120.400 -0.209 0.000 2.202 267 K HA 0.017 4.332 4.320 -0.009 0.000 0.201 267 K C 1.796 178.330 176.600 -0.111 0.000 1.051 267 K CA 1.104 57.173 56.287 -0.362 0.000 0.977 267 K CB 0.339 32.507 32.500 -0.552 0.000 0.792 267 K HN 0.495 nan 8.250 nan 0.000 0.469 268 C N -1.135 118.138 119.300 -0.045 0.000 2.906 268 C HA 0.455 4.910 4.460 -0.009 0.000 0.274 268 C C 1.266 176.289 174.990 0.055 0.000 1.257 268 C CA -0.131 58.910 59.018 0.038 0.000 1.695 268 C CB -0.531 27.219 27.740 0.016 0.000 1.958 268 C HN 0.563 nan 8.230 nan 0.000 0.619 269 G N 0.122 108.945 108.800 0.039 0.000 2.149 269 G HA2 0.404 4.359 3.960 -0.009 0.000 0.235 269 G HA3 0.404 4.359 3.960 -0.009 0.000 0.235 269 G C 0.648 175.644 174.900 0.159 0.000 1.018 269 G CA 0.289 45.445 45.100 0.094 0.000 0.728 269 G HN 2.551 nan 8.290 nan 0.000 0.508 270 G N -1.740 107.115 108.800 0.092 0.000 2.408 270 G HA2 0.169 4.123 3.960 -0.009 0.000 0.682 270 G HA3 0.169 4.123 3.960 -0.009 0.000 0.682 270 G C 0.712 175.638 174.900 0.044 0.000 1.303 270 G CA -0.139 45.029 45.100 0.114 0.000 0.966 270 G HN 0.859 nan 8.290 nan 0.000 0.560 271 I N -0.556 120.009 120.570 -0.008 0.000 2.226 271 I HA -0.167 3.998 4.170 -0.009 0.000 0.245 271 I C 2.388 178.442 176.117 -0.105 0.000 1.100 271 I CA 2.003 63.186 61.300 -0.195 0.000 1.374 271 I CB -0.326 37.278 38.000 -0.660 0.000 1.057 271 I HN 0.712 nan 8.210 nan 0.000 0.413 272 H N 0.948 120.013 119.070 -0.009 0.000 2.319 272 H HA -0.266 4.285 4.556 -0.009 0.000 0.297 272 H C 2.088 177.341 175.328 -0.125 0.000 1.097 272 H CA 2.298 58.343 56.048 -0.005 0.000 1.285 272 H CB 0.063 29.764 29.762 -0.101 0.000 1.368 272 H HN 0.266 nan 8.280 nan 0.000 0.495 273 E N -0.290 119.826 120.200 -0.140 0.000 2.158 273 E HA 0.033 4.378 4.350 -0.009 0.000 0.191 273 E C 2.195 178.733 176.600 -0.104 0.000 0.982 273 E CA 0.874 57.186 56.400 -0.148 0.000 0.823 273 E CB -0.332 29.327 29.700 -0.069 0.000 0.766 273 E HN 0.529 nan 8.360 nan 0.000 0.468 274 A N 0.549 123.320 122.820 -0.082 0.000 1.933 274 A HA -0.128 4.187 4.320 -0.009 0.000 0.218 274 A C 2.170 179.704 177.584 -0.084 0.000 1.175 274 A CA 1.227 53.221 52.037 -0.072 0.000 0.628 274 A CB -0.689 18.268 19.000 -0.072 0.000 0.814 274 A HN 0.340 nan 8.150 nan 0.000 0.444 275 L N -0.700 120.457 121.223 -0.110 0.000 2.046 275 L HA -0.223 4.112 4.340 -0.009 0.000 0.208 275 L C 2.583 179.393 176.870 -0.101 0.000 1.077 275 L CA 1.759 56.538 54.840 -0.101 0.000 0.747 275 L CB -0.413 41.582 42.059 -0.106 0.000 0.896 275 L HN 0.364 nan 8.230 nan 0.000 0.432 276 K N 0.130 120.450 120.400 -0.134 0.000 2.057 276 K HA -0.137 4.177 4.320 -0.009 0.000 0.207 276 K C 2.068 178.629 176.600 -0.066 0.000 1.049 276 K CA 1.285 57.506 56.287 -0.110 0.000 0.931 276 K CB -0.195 32.224 32.500 -0.135 0.000 0.714 276 K HN 0.240 nan 8.250 nan 0.000 0.440 277 I N 1.451 121.988 120.570 -0.056 0.000 2.179 277 I HA -0.313 3.852 4.170 -0.009 0.000 0.242 277 I C 2.297 178.395 176.117 -0.031 0.000 1.088 277 I CA 1.252 62.534 61.300 -0.030 0.000 1.357 277 I CB -0.372 37.616 38.000 -0.020 0.000 1.051 277 I HN 0.217 nan 8.210 nan 0.000 0.409 278 N N 0.688 119.364 118.700 -0.041 0.000 2.120 278 N HA -0.214 4.521 4.740 -0.009 0.000 0.188 278 N C 1.885 177.371 175.510 -0.040 0.000 1.024 278 N CA 1.479 54.505 53.050 -0.040 0.000 0.852 278 N CB -0.011 38.448 38.487 -0.046 0.000 1.003 278 N HN 0.331 nan 8.380 nan 0.000 0.424 279 Q N -0.384 119.390 119.800 -0.043 0.000 2.167 279 Q HA -0.038 4.297 4.340 -0.009 0.000 0.202 279 Q C 2.061 178.043 176.000 -0.030 0.000 0.970 279 Q CA 0.890 56.670 55.803 -0.039 0.000 0.855 279 Q CB 0.063 28.776 28.738 -0.041 0.000 0.911 279 Q HN 0.526 nan 8.270 nan 0.000 0.438 280 I N 0.068 120.621 120.570 -0.028 0.000 2.202 280 I HA -0.311 3.854 4.170 -0.009 0.000 0.242 280 I C 2.377 178.485 176.117 -0.015 0.000 1.091 280 I CA 0.750 62.039 61.300 -0.018 0.000 1.368 280 I CB -0.268 37.723 38.000 -0.014 0.000 1.058 280 I HN 0.276 nan 8.210 nan 0.000 0.410 281 C N 0.362 119.652 119.300 -0.016 0.000 2.432 281 C HA -0.184 4.271 4.460 -0.009 0.000 0.277 281 C C 2.785 177.764 174.990 -0.017 0.000 1.249 281 C CA 1.119 60.129 59.018 -0.013 0.000 1.725 281 C CB -0.998 26.734 27.740 -0.013 0.000 2.028 281 C HN 0.529 nan 8.230 nan 0.000 0.477 282 E N 0.451 120.636 120.200 -0.026 0.000 2.110 282 E HA -0.201 4.143 4.350 -0.009 0.000 0.193 282 E C 1.905 178.491 176.600 -0.024 0.000 0.988 282 E CA 1.666 58.047 56.400 -0.031 0.000 0.804 282 E CB -0.076 29.598 29.700 -0.044 0.000 0.745 282 E HN 0.581 nan 8.360 nan 0.000 0.458 283 T N 0.144 114.686 114.554 -0.020 0.000 2.788 283 T HA -0.082 4.263 4.350 -0.009 0.000 0.268 283 T C 1.632 176.326 174.700 -0.010 0.000 1.044 283 T CA 1.187 63.278 62.100 -0.015 0.000 1.139 283 T CB -0.125 68.735 68.868 -0.013 0.000 0.867 283 T HN 0.298 nan 8.240 nan 0.000 0.454 284 A N 0.208 123.023 122.820 -0.009 0.000 2.251 284 A HA 0.525 4.839 4.320 -0.009 0.000 0.209 284 A C 1.821 179.402 177.584 -0.004 0.000 1.187 284 A CA 0.730 52.765 52.037 -0.005 0.000 0.823 284 A CB -0.611 18.388 19.000 -0.002 0.000 0.846 284 A HN 0.715 nan 8.150 nan 0.000 0.486 285 G N -0.815 107.980 108.800 -0.008 0.000 2.137 285 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.237 285 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.237 285 G C -0.046 174.851 174.900 -0.006 0.000 1.002 285 G CA 0.294 45.390 45.100 -0.008 0.000 0.702 285 G HN 0.467 nan 8.290 nan 0.000 0.515 286 I N 0.841 121.406 120.570 -0.007 0.000 2.339 286 I HA 0.334 4.499 4.170 -0.009 0.000 0.290 286 I C 0.584 176.695 176.117 -0.010 0.000 0.994 286 I CA -0.710 60.587 61.300 -0.004 0.000 1.191 286 I CB 1.321 39.321 38.000 -0.000 0.000 1.343 286 I HN 0.118 nan 8.210 nan 0.000 0.458 287 E N 4.273 124.469 120.200 -0.007 0.000 2.349 287 E HA 0.375 4.720 4.350 -0.009 0.000 0.262 287 E C -1.088 175.507 176.600 -0.009 0.000 1.088 287 E CA -0.456 55.937 56.400 -0.012 0.000 0.899 287 E CB 1.444 31.140 29.700 -0.007 0.000 1.044 287 E HN 0.529 nan 8.360 nan 0.000 0.420 288 C N 1.816 121.108 119.300 -0.014 0.000 2.614 288 C HA 0.547 5.002 4.460 -0.009 0.000 0.320 288 C C -0.303 174.681 174.990 -0.011 0.000 1.200 288 C CA -0.706 58.305 59.018 -0.012 0.000 1.700 288 C CB 0.943 28.671 27.740 -0.019 0.000 2.275 288 C HN 0.732 nan 8.230 nan 0.000 0.492 289 M N 3.030 122.625 119.600 -0.009 0.000 2.311 289 M HA 0.625 5.099 4.480 -0.009 0.000 0.325 289 M C -1.079 175.211 176.300 -0.017 0.000 1.061 289 M CA -0.517 54.779 55.300 -0.008 0.000 0.957 289 M CB 0.997 33.596 32.600 -0.002 0.000 1.646 289 M HN 0.729 nan 8.290 nan 0.000 0.434 290 I N 4.582 125.140 120.570 -0.020 0.000 2.441 290 I HA 0.622 4.787 4.170 -0.009 0.000 0.287 290 I C 0.116 176.210 176.117 -0.038 0.000 1.049 290 I CA 0.562 61.843 61.300 -0.031 0.000 1.381 290 I CB 0.979 38.962 38.000 -0.029 0.000 1.409 290 I HN 0.768 nan 8.210 nan 0.000 0.523 291 G N 5.600 114.370 108.800 -0.051 0.000 3.175 291 G HA2 0.750 4.705 3.960 -0.009 0.000 0.255 291 G HA3 0.750 4.705 3.960 -0.009 0.000 0.255 291 G C -1.317 173.534 174.900 -0.081 0.000 1.352 291 G CA -0.101 44.962 45.100 -0.062 0.000 1.037 291 G HN 1.009 nan 8.290 nan 0.000 0.556 292 C N -2.271 116.973 119.300 -0.094 0.000 3.321 292 C HA 0.815 5.269 4.460 -0.009 0.000 0.329 292 C C -0.632 174.293 174.990 -0.108 0.000 1.394 292 C CA -1.221 57.732 59.018 -0.107 0.000 1.291 292 C CB 0.913 28.575 27.740 -0.130 0.000 1.606 292 C HN 0.664 nan 8.230 nan 0.000 0.463 293 M N 1.851 121.384 119.600 -0.110 0.000 2.409 293 M HA 0.464 4.939 4.480 -0.009 0.000 0.329 293 M C 1.188 177.415 176.300 -0.120 0.000 1.180 293 M CA -0.202 55.034 55.300 -0.106 0.000 1.053 293 M CB 1.347 33.879 32.600 -0.114 0.000 1.586 293 M HN 1.072 nan 8.290 nan 0.000 0.461 294 A N 1.371 124.124 122.820 -0.113 0.000 2.121 294 A HA -0.063 4.252 4.320 -0.009 0.000 0.218 294 A C 1.584 179.100 177.584 -0.113 0.000 1.154 294 A CA 1.296 53.252 52.037 -0.135 0.000 0.679 294 A CB -0.396 18.541 19.000 -0.105 0.000 0.795 294 A HN 0.872 nan 8.150 nan 0.000 0.458 295 E N 0.587 120.721 120.200 -0.109 0.000 2.427 295 E HA 0.016 4.361 4.350 -0.009 0.000 0.196 295 E C 0.339 176.891 176.600 -0.081 0.000 1.028 295 E CA 0.284 56.627 56.400 -0.095 0.000 0.864 295 E CB 0.084 29.718 29.700 -0.110 0.000 0.813 295 E HN 0.722 nan 8.360 nan 0.000 0.514 296 E N 0.121 120.268 120.200 -0.089 0.000 2.349 296 E HA 0.266 4.610 4.350 -0.009 0.000 0.262 296 E C 0.338 176.894 176.600 -0.074 0.000 1.088 296 E CA 0.047 56.401 56.400 -0.076 0.000 0.899 296 E CB 1.259 30.910 29.700 -0.082 0.000 1.044 296 E HN 0.111 nan 8.360 nan 0.000 0.420 297 T N -2.704 111.817 114.554 -0.054 0.000 2.573 297 T HA 0.159 4.504 4.350 -0.009 0.000 0.259 297 T C 1.277 175.953 174.700 -0.039 0.000 0.886 297 T CA -0.206 61.866 62.100 -0.047 0.000 1.110 297 T CB 0.380 69.231 68.868 -0.029 0.000 1.421 297 T HN 0.316 nan 8.240 nan 0.000 0.523 298 T N 1.364 115.901 114.554 -0.028 0.000 2.620 298 T HA -0.153 4.191 4.350 -0.009 0.000 0.267 298 T C 1.925 176.614 174.700 -0.018 0.000 1.044 298 T CA 2.274 64.360 62.100 -0.024 0.000 1.161 298 T CB -0.849 68.000 68.868 -0.032 0.000 0.862 298 T HN 0.506 nan 8.240 nan 0.000 0.438 299 I N 1.097 121.658 120.570 -0.014 0.000 2.142 299 I HA -0.098 4.067 4.170 -0.009 0.000 0.240 299 I C 3.023 179.148 176.117 0.014 0.000 1.078 299 I CA 1.492 62.797 61.300 0.008 0.000 1.343 299 I CB -0.919 37.106 38.000 0.042 0.000 1.046 299 I HN 0.350 nan 8.210 nan 0.000 0.405 300 G N 1.300 110.099 108.800 -0.001 0.000 2.418 300 G HA2 -0.185 3.770 3.960 -0.009 0.000 0.217 300 G HA3 -0.185 3.770 3.960 -0.009 0.000 0.217 300 G C 1.618 176.507 174.900 -0.019 0.000 1.158 300 G CA 0.463 45.556 45.100 -0.011 0.000 0.771 300 G HN 0.189 nan 8.290 nan 0.000 0.545 301 I N 1.389 121.940 120.570 -0.032 0.000 2.252 301 I HA -0.101 4.064 4.170 -0.009 0.000 0.245 301 I C 2.878 178.997 176.117 0.003 0.000 1.102 301 I CA 1.411 62.686 61.300 -0.042 0.000 1.385 301 I CB -1.417 36.537 38.000 -0.078 0.000 1.064 301 I HN 0.118 nan 8.210 nan 0.000 0.414 302 T N 1.383 115.958 114.554 0.034 0.000 2.746 302 T HA -0.099 4.246 4.350 -0.009 0.000 0.267 302 T C 2.085 176.897 174.700 0.187 0.000 1.039 302 T CA 1.494 63.661 62.100 0.110 0.000 1.142 302 T CB -0.264 68.670 68.868 0.110 0.000 0.866 302 T HN 0.437 nan 8.240 nan 0.000 0.444 303 A N 1.548 124.429 122.820 0.103 0.000 1.902 303 A HA 0.116 4.431 4.320 -0.009 0.000 0.217 303 A C 2.658 180.287 177.584 0.075 0.000 1.181 303 A CA 1.896 53.981 52.037 0.081 0.000 0.623 303 A CB -1.153 17.862 19.000 0.025 0.000 0.818 303 A HN 0.508 nan 8.150 nan 0.000 0.443 304 A N -0.231 122.608 122.820 0.032 0.000 1.933 304 A HA 0.148 4.462 4.320 -0.009 0.000 0.218 304 A C 2.486 180.079 177.584 0.016 0.000 1.175 304 A CA 2.120 54.160 52.037 0.003 0.000 0.628 304 A CB -0.950 18.035 19.000 -0.026 0.000 0.814 304 A HN 1.060 nan 8.150 nan 0.000 0.444 305 A N -1.302 121.534 122.820 0.026 0.000 1.898 305 A HA -0.170 4.145 4.320 -0.009 0.000 0.216 305 A C 2.061 179.629 177.584 -0.027 0.000 1.181 305 A CA 1.464 53.492 52.037 -0.016 0.000 0.620 305 A CB -0.913 18.062 19.000 -0.042 0.000 0.819 305 A HN 0.679 nan 8.150 nan 0.000 0.442 306 H N -1.210 117.885 119.070 0.041 0.000 2.353 306 H HA -0.118 4.434 4.556 -0.008 0.000 0.300 306 H C 2.126 177.499 175.328 0.075 0.000 1.090 306 H CA 1.857 57.966 56.048 0.101 0.000 1.327 306 H CB -0.208 29.624 29.762 0.116 0.000 1.383 306 H HN 0.436 nan 8.280 nan 0.000 0.508 307 L N 1.032 122.331 121.223 0.126 0.000 2.046 307 L HA -0.067 4.268 4.340 -0.009 0.000 0.208 307 L C 2.581 179.470 176.870 0.032 0.000 1.077 307 L CA 1.841 56.708 54.840 0.045 0.000 0.747 307 L CB -0.831 41.215 42.059 -0.022 0.000 0.896 307 L HN 0.141 nan 8.230 nan 0.000 0.432 308 A N -0.400 122.429 122.820 0.015 0.000 1.902 308 A HA -0.092 4.223 4.320 -0.009 0.000 0.217 308 A C 2.452 180.044 177.584 0.014 0.000 1.181 308 A CA 1.851 53.890 52.037 0.003 0.000 0.623 308 A CB -1.216 17.778 19.000 -0.010 0.000 0.818 308 A HN 0.584 nan 8.150 nan 0.000 0.443 309 A N -0.261 122.557 122.820 -0.004 0.000 1.933 309 A HA 0.185 4.500 4.320 -0.009 0.000 0.218 309 A C 2.455 180.078 177.584 0.064 0.000 1.175 309 A CA 1.989 54.011 52.037 -0.025 0.000 0.628 309 A CB -0.890 18.010 19.000 -0.167 0.000 0.814 309 A HN 1.047 nan 8.150 nan 0.000 0.444 310 A N -1.568 121.321 122.820 0.114 0.000 1.968 310 A HA 0.019 4.333 4.320 -0.009 0.000 0.217 310 A C 1.203 178.868 177.584 0.134 0.000 1.169 310 A CA 0.675 52.817 52.037 0.176 0.000 0.638 310 A CB -0.086 19.030 19.000 0.193 0.000 0.812 310 A HN 0.475 nan 8.150 nan 0.000 0.446 311 Q N -0.363 119.472 119.800 0.057 0.000 2.314 311 Q HA 0.202 4.536 4.340 -0.009 0.000 0.259 311 Q C 0.426 176.350 176.000 -0.126 0.000 0.951 311 Q CA -0.231 55.553 55.803 -0.032 0.000 0.909 311 Q CB 1.798 30.514 28.738 -0.037 0.000 1.236 311 Q HN 0.559 nan 8.270 nan 0.000 0.444 312 K N 2.943 123.122 120.400 -0.370 0.000 2.097 312 K HA -0.191 4.123 4.320 -0.009 0.000 0.206 312 K C 1.094 177.526 176.600 -0.281 0.000 1.049 312 K CA 1.578 57.480 56.287 -0.641 0.000 0.933 312 K CB 0.271 32.109 32.500 -1.104 0.000 0.717 312 K HN 0.390 nan 8.250 nan 0.000 0.442 313 N N 0.492 119.079 118.700 -0.188 0.000 2.550 313 N HA -0.009 4.726 4.740 -0.009 0.000 0.186 313 N C -0.152 175.319 175.510 -0.065 0.000 1.110 313 N CA 0.299 53.284 53.050 -0.107 0.000 0.912 313 N CB 0.112 38.548 38.487 -0.085 0.000 0.968 313 N HN 0.155 nan 8.380 nan 0.000 0.448 314 I N 1.114 121.648 120.570 -0.059 0.000 2.256 314 I HA 0.056 4.221 4.170 -0.009 0.000 0.294 314 I C 0.931 177.039 176.117 -0.016 0.000 1.127 314 I CA -0.149 61.133 61.300 -0.031 0.000 1.247 314 I CB 0.699 38.684 38.000 -0.025 0.000 1.460 314 I HN 0.166 nan 8.210 nan 0.000 0.511 315 T N 2.265 116.813 114.554 -0.010 0.000 3.060 315 T HA 0.269 4.614 4.350 -0.009 0.000 0.249 315 T C 0.851 175.561 174.700 0.016 0.000 1.079 315 T CA -0.038 62.066 62.100 0.007 0.000 1.013 315 T CB 0.235 69.106 68.868 0.006 0.000 0.975 315 T HN 0.401 nan 8.240 nan 0.000 0.518 316 R N 0.086 120.593 120.500 0.011 0.000 2.837 316 R HA 0.808 5.143 4.340 -0.009 0.000 0.271 316 R C -1.593 174.714 176.300 0.012 0.000 0.993 316 R CA -0.871 55.240 56.100 0.018 0.000 0.931 316 R CB 2.343 32.654 30.300 0.019 0.000 1.206 316 R HN 0.242 nan 8.270 nan 0.000 0.474 317 A N 0.924 123.756 122.820 0.020 0.000 2.455 317 A HA 0.417 4.732 4.320 -0.009 0.000 0.300 317 A C -1.619 175.975 177.584 0.017 0.000 1.040 317 A CA -0.576 51.467 52.037 0.011 0.000 0.697 317 A CB 1.704 20.711 19.000 0.011 0.000 1.265 317 A HN 0.699 nan 8.150 nan 0.000 0.407 318 D N 2.367 122.760 120.400 -0.012 0.000 2.443 318 D HA 0.434 5.069 4.640 -0.009 0.000 0.281 318 D C -1.233 175.017 176.300 -0.083 0.000 1.210 318 D CA 0.055 54.038 54.000 -0.029 0.000 0.875 318 D CB 0.037 40.819 40.800 -0.031 0.000 1.125 318 D HN 0.322 nan 8.370 nan 0.000 0.503 319 L N 3.015 124.176 121.223 -0.103 0.000 2.581 319 L HA 0.370 4.705 4.340 -0.009 0.000 0.241 319 L C 0.035 176.664 176.870 -0.401 0.000 1.265 319 L CA -0.379 54.350 54.840 -0.184 0.000 0.954 319 L CB 0.966 42.957 42.059 -0.114 0.000 1.269 319 L HN 0.225 nan 8.230 nan 0.000 0.475 320 D N -0.063 120.020 120.400 -0.528 0.000 2.469 320 D HA 0.071 4.706 4.640 -0.009 0.000 0.215 320 D C 1.479 177.268 176.300 -0.852 0.000 1.154 320 D CA 0.132 53.482 54.000 -1.082 0.000 0.832 320 D CB 0.660 41.110 40.800 -0.584 0.000 1.008 320 D HN 0.245 nan 8.370 nan 0.000 0.506 321 A N 1.221 123.736 122.820 -0.508 0.000 1.978 321 A HA -0.189 4.126 4.320 -0.009 0.000 0.220 321 A C 2.291 179.722 177.584 -0.255 0.000 1.170 321 A CA 2.409 54.245 52.037 -0.334 0.000 0.636 321 A CB -1.189 17.674 19.000 -0.229 0.000 0.810 321 A HN 0.425 nan 8.150 nan 0.000 0.448 322 T N -3.487 110.908 114.554 -0.266 0.000 2.995 322 T HA -0.053 4.292 4.350 -0.009 0.000 0.269 322 T C 1.424 176.202 174.700 0.131 0.000 1.091 322 T CA 1.007 63.074 62.100 -0.054 0.000 1.128 322 T CB -0.550 68.331 68.868 0.021 0.000 0.891 322 T HN 0.238 nan 8.240 nan 0.000 0.492 323 F N 2.344 122.271 119.950 -0.039 0.000 2.333 323 F HA 0.270 4.792 4.527 -0.009 0.000 0.300 323 F C 2.480 178.262 175.800 -0.030 0.000 1.083 323 F CA 0.076 58.063 58.000 -0.022 0.000 1.395 323 F CB -1.260 37.723 39.000 -0.028 0.000 1.056 323 F HN 0.431 nan 8.300 nan 0.000 0.529 324 G N -0.471 108.388 108.800 0.098 0.000 3.126 324 G HA2 0.210 4.165 3.960 -0.009 0.000 0.224 324 G HA3 0.210 4.165 3.960 -0.009 0.000 0.224 324 G C 0.612 175.539 174.900 0.045 0.000 1.142 324 G CA -0.236 44.897 45.100 0.055 0.000 0.759 324 G HN 0.094 nan 8.290 nan 0.000 0.550 325 L N 1.022 122.268 121.223 0.038 0.000 2.416 325 L HA 0.182 4.517 4.340 -0.009 0.000 0.272 325 L C 1.400 178.292 176.870 0.037 0.000 1.161 325 L CA -0.502 54.354 54.840 0.027 0.000 0.845 325 L CB 0.971 43.039 42.059 0.016 0.000 1.119 325 L HN 0.075 nan 8.230 nan 0.000 0.464 326 E N 0.896 121.114 120.200 0.029 0.000 2.150 326 E HA -0.072 4.273 4.350 -0.009 0.000 0.193 326 E C 0.612 177.226 176.600 0.023 0.000 0.985 326 E CA 0.964 57.380 56.400 0.028 0.000 0.814 326 E CB 0.346 30.060 29.700 0.024 0.000 0.752 326 E HN 0.686 nan 8.360 nan 0.000 0.466 327 T N -1.348 113.218 114.554 0.019 0.000 2.843 327 T HA 0.568 4.913 4.350 -0.009 0.000 0.302 327 T C -1.838 172.869 174.700 0.011 0.000 1.232 327 T CA -0.453 61.656 62.100 0.015 0.000 1.009 327 T CB 1.713 70.587 68.868 0.011 0.000 1.254 327 T HN -0.021 nan 8.240 nan 0.000 0.504 328 A N 3.381 126.206 122.820 0.008 0.000 2.274 328 A HA 0.661 4.976 4.320 -0.009 0.000 0.309 328 A C -1.307 176.274 177.584 -0.006 0.000 1.226 328 A CA -1.405 50.633 52.037 0.001 0.000 0.853 328 A CB 0.614 19.614 19.000 -0.000 0.000 1.146 328 A HN 0.737 nan 8.150 nan 0.000 0.518 329 P HA 0.035 nan 4.420 nan 0.000 0.229 329 P C 0.316 177.608 177.300 -0.014 0.000 1.160 329 P CA 0.859 63.956 63.100 -0.004 0.000 0.777 329 P CB 0.260 31.962 31.700 0.002 0.000 0.814 330 V N -1.452 118.435 119.914 -0.045 0.000 3.182 330 V HA 0.448 4.562 4.120 -0.009 0.000 0.308 330 V C -1.036 174.999 176.094 -0.099 0.000 1.240 330 V CA -0.608 61.635 62.300 -0.096 0.000 1.063 330 V CB 2.197 33.897 31.823 -0.204 0.000 1.076 330 V HN -0.155 nan 8.190 nan 0.000 0.446 331 T N 2.104 116.580 114.554 -0.130 0.000 2.867 331 T HA 0.740 5.085 4.350 -0.009 0.000 0.282 331 T C 0.057 174.692 174.700 -0.107 0.000 1.000 331 T CA 0.728 62.774 62.100 -0.090 0.000 1.042 331 T CB 0.902 69.733 68.868 -0.062 0.000 0.973 331 T HN 1.900 nan 8.240 nan 0.000 0.465 332 G N 1.255 110.020 108.800 -0.059 0.000 2.725 332 G HA2 0.355 4.310 3.960 -0.009 0.000 0.220 332 G HA3 0.355 4.310 3.960 -0.009 0.000 0.220 332 G C 0.280 175.161 174.900 -0.031 0.000 1.357 332 G CA -0.348 44.728 45.100 -0.040 0.000 0.866 332 G HN 1.877 nan 8.290 nan 0.000 0.548 333 G N -2.548 106.253 108.800 0.003 0.000 2.698 333 G HA2 0.187 4.141 3.960 -0.009 0.000 0.233 333 G HA3 0.187 4.141 3.960 -0.009 0.000 0.233 333 G C 0.351 175.272 174.900 0.035 0.000 1.352 333 G CA 0.373 45.492 45.100 0.031 0.000 0.879 333 G HN 2.092 nan 8.290 nan 0.000 0.567 334 V N 1.080 121.020 119.914 0.042 0.000 2.540 334 V HA 0.378 4.493 4.120 -0.009 0.000 0.297 334 V C 1.494 177.623 176.094 0.057 0.000 1.024 334 V CA 0.999 63.328 62.300 0.049 0.000 1.105 334 V CB 0.893 32.742 31.823 0.043 0.000 0.938 334 V HN 1.289 nan 8.190 nan 0.000 0.482 335 S N 3.995 119.740 115.700 0.075 0.000 2.589 335 S HA 0.198 4.662 4.470 -0.009 0.000 0.265 335 S C 0.877 175.558 174.600 0.136 0.000 1.342 335 S CA -0.598 57.649 58.200 0.079 0.000 1.005 335 S CB 0.641 63.876 63.200 0.059 0.000 0.909 335 S HN 0.527 nan 8.310 nan 0.000 0.555 336 L N 1.894 123.183 121.223 0.110 0.000 2.478 336 L HA 0.267 4.602 4.340 -0.009 0.000 0.223 336 L C 1.329 178.296 176.870 0.162 0.000 1.140 336 L CA 0.895 55.824 54.840 0.150 0.000 0.842 336 L CB -0.974 41.136 42.059 0.085 0.000 0.953 336 L HN 0.755 nan 8.230 nan 0.000 0.452 337 E N 0.861 121.109 120.200 0.080 0.000 2.480 337 E HA 0.107 4.451 4.350 -0.009 0.000 0.258 337 E C 0.102 176.556 176.600 -0.243 0.000 0.984 337 E CA -0.136 56.245 56.400 -0.033 0.000 0.930 337 E CB 0.615 30.294 29.700 -0.035 0.000 0.936 337 E HN 0.261 nan 8.360 nan 0.000 0.466 338 A N 6.241 128.807 122.820 -0.424 0.000 2.666 338 A HA 0.153 4.467 4.320 -0.009 0.000 0.301 338 A C -0.497 176.810 177.584 -0.461 0.000 1.470 338 A CA -0.074 51.391 52.037 -0.953 0.000 1.159 338 A CB -0.331 18.385 19.000 -0.473 0.000 1.116 338 A HN 0.561 nan 8.150 nan 0.000 0.548 339 K N 2.415 122.509 120.400 -0.510 0.000 2.502 339 K HA 0.597 4.912 4.320 -0.009 0.000 0.257 339 K C -2.822 173.525 176.600 -0.422 0.000 0.938 339 K CA -1.814 54.217 56.287 -0.428 0.000 0.819 339 K CB 2.335 34.689 32.500 -0.244 0.000 1.333 339 K HN 0.100 nan 8.250 nan 0.000 0.434 340 P HA -0.111 nan 4.420 nan 0.000 0.220 340 P C 0.202 177.427 177.300 -0.124 0.000 1.152 340 P CA 0.498 63.312 63.100 -0.477 0.000 0.812 340 P CB 0.235 31.541 31.700 -0.657 0.000 0.792 341 L N 1.247 122.383 121.223 -0.145 0.000 2.260 341 L HA 0.269 4.604 4.340 -0.009 0.000 0.289 341 L C -0.391 176.462 176.870 -0.028 0.000 1.057 341 L CA -0.357 54.438 54.840 -0.074 0.000 0.811 341 L CB -0.011 41.992 42.059 -0.092 0.000 1.184 341 L HN -0.182 nan 8.230 nan 0.000 0.429 342 L N 5.889 127.105 121.223 -0.012 0.000 2.313 342 L HA 0.454 4.789 4.340 -0.009 0.000 0.273 342 L C -0.144 176.692 176.870 -0.055 0.000 1.028 342 L CA -0.389 54.448 54.840 -0.006 0.000 0.871 342 L CB 0.699 42.768 42.059 0.015 0.000 1.242 342 L HN 0.602 nan 8.230 nan 0.000 0.434 343 E N 4.060 124.227 120.200 -0.054 0.000 2.227 343 E HA 0.463 4.807 4.350 -0.009 0.000 0.282 343 E C -0.823 175.732 176.600 -0.075 0.000 1.015 343 E CA -0.546 55.807 56.400 -0.079 0.000 0.823 343 E CB 1.947 31.613 29.700 -0.057 0.000 1.081 343 E HN 0.452 nan 8.360 nan 0.000 0.396 344 L N 2.657 123.805 121.223 -0.125 0.000 2.275 344 L HA 0.377 4.711 4.340 -0.009 0.000 0.288 344 L C 0.969 177.869 176.870 0.050 0.000 1.046 344 L CA -0.694 54.099 54.840 -0.078 0.000 0.805 344 L CB 1.123 43.027 42.059 -0.259 0.000 1.193 344 L HN 0.639 nan 8.230 nan 0.000 0.426 345 G N 1.472 110.336 108.800 0.107 0.000 2.525 345 G HA2 0.103 4.058 3.960 -0.009 0.000 0.276 345 G HA3 0.103 4.058 3.960 -0.009 0.000 0.276 345 G C 0.461 175.477 174.900 0.194 0.000 1.388 345 G CA -0.285 44.886 45.100 0.118 0.000 1.050 345 G HN 0.684 nan 8.290 nan 0.000 0.520 346 E N -0.263 120.019 120.200 0.137 0.000 2.463 346 E HA 0.225 4.570 4.350 -0.009 0.000 0.193 346 E C 1.255 177.905 176.600 0.083 0.000 1.041 346 E CA -0.110 56.365 56.400 0.125 0.000 0.879 346 E CB 0.330 30.083 29.700 0.088 0.000 0.997 346 E HN 0.467 nan 8.360 nan 0.000 0.478 347 A N 1.548 124.422 122.820 0.089 0.000 2.511 347 A HA 0.387 4.702 4.320 -0.009 0.000 0.242 347 A C 0.620 178.230 177.584 0.044 0.000 1.069 347 A CA 0.251 52.324 52.037 0.060 0.000 0.763 347 A CB 0.248 19.284 19.000 0.061 0.000 1.001 347 A HN 0.183 nan 8.150 nan 0.000 0.498 348 A N 2.137 124.968 122.820 0.018 0.000 2.445 348 A HA 0.560 4.875 4.320 -0.009 0.000 0.242 348 A C 1.552 179.121 177.584 -0.026 0.000 1.075 348 A CA 0.797 52.829 52.037 -0.008 0.000 0.777 348 A CB -0.693 18.308 19.000 0.002 0.000 1.013 348 A HN 2.908 nan 8.150 nan 0.000 0.493 349 G N -0.022 108.738 108.800 -0.067 0.000 2.583 349 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.292 349 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.292 349 G C 0.700 175.470 174.900 -0.216 0.000 1.203 349 G CA 0.590 45.626 45.100 -0.107 0.000 0.987 349 G HN 1.195 nan 8.290 nan 0.000 0.554 350 L N 2.170 123.303 121.223 -0.150 0.000 2.558 350 L HA 0.391 4.726 4.340 -0.009 0.000 0.225 350 L C 2.276 179.142 176.870 -0.006 0.000 1.128 350 L CA 0.880 55.625 54.840 -0.157 0.000 0.868 350 L CB -0.320 41.704 42.059 -0.058 0.000 1.006 350 L HN 1.965 nan 8.230 nan 0.000 0.454 351 G N 1.398 110.201 108.800 0.004 0.000 2.221 351 G HA2 -0.288 3.666 3.960 -0.009 0.000 0.265 351 G HA3 -0.288 3.666 3.960 -0.009 0.000 0.265 351 G C 0.087 174.976 174.900 -0.018 0.000 1.041 351 G CA 0.118 45.234 45.100 0.026 0.000 0.807 351 G HN 0.320 nan 8.290 nan 0.000 0.502 352 I N 0.809 121.335 120.570 -0.074 0.000 2.460 352 I HA 0.636 4.800 4.170 -0.009 0.000 0.298 352 I C 0.690 176.617 176.117 -0.317 0.000 0.989 352 I CA -0.206 60.947 61.300 -0.245 0.000 1.173 352 I CB 2.008 39.770 38.000 -0.398 0.000 1.338 352 I HN 0.371 nan 8.210 nan 0.000 0.456 353 S N 0.000 115.496 115.700 -0.340 0.000 2.498 353 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 353 S CA 0.000 58.114 58.200 -0.144 0.000 1.107 353 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517