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 2bjg_1_A DATA FIRST_RESID 2 DATA SEQUENCE CTGLALETKD GLHLFGRNMD IEYSFNQSII FIPRNFKCVN KSNKKELTTK DATA SEQUENCE YAVLGMGTIF DDYPTFADGM NEKGLGCAGL NFPVYVSYSK EDIEGKTNIP DATA SEQUENCE VYNFLLWVLA NFSSVEEVKE ALKNANIVDI PISENIPNTT LHWMISDITG DATA SEQUENCE KSIVVEQTKE KLNVFDNNIG VLTNSPTFDW HVANLNQYVG LRYNQVPEFK DATA SEQUENCE LGDQSLTALG QGTGLVGLPG DFTPASRFIR VAFLRDAMIK NDKDSIDLIE DATA SEQUENCE FFHILNNVAM VRGSTRTVEE KSDLTQYTSC MCLEKGIYYY NTYENNQINA DATA SEQUENCE IDMNKENLDG NEIKTYKYNK TLSINHVN 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.014 174.990 0.040 0.000 1.270 2 C CA 0.000 59.031 59.018 0.022 0.000 1.963 2 C CB 0.000 27.751 27.740 0.018 0.000 2.134 3 T N 1.593 116.139 114.554 -0.013 0.000 2.879 3 T HA 0.692 5.029 4.350 -0.021 0.000 0.290 3 T C 0.127 174.775 174.700 -0.087 0.000 0.993 3 T CA -0.251 61.828 62.100 -0.036 0.000 0.975 3 T CB 1.812 70.644 68.868 -0.060 0.000 0.981 3 T HN 1.129 nan 8.240 nan 0.000 0.439 4 G N 1.645 110.400 108.800 -0.075 0.000 2.410 4 G HA2 0.724 4.672 3.960 -0.021 0.000 0.330 4 G HA3 0.724 4.672 3.960 -0.021 0.000 0.330 4 G C -1.479 173.360 174.900 -0.102 0.000 1.142 4 G CA -0.524 44.521 45.100 -0.092 0.000 0.902 4 G HN 0.654 nan 8.290 nan 0.000 0.491 5 L N 0.919 122.090 121.223 -0.086 0.000 2.513 5 L HA 0.798 5.125 4.340 -0.021 0.000 0.261 5 L C -0.516 176.482 176.870 0.212 0.000 0.945 5 L CA -0.548 54.242 54.840 -0.082 0.000 0.848 5 L CB 1.950 43.737 42.059 -0.454 0.000 1.334 5 L HN 0.894 nan 8.230 nan 0.000 0.407 6 A N 4.254 127.219 122.820 0.242 0.000 2.365 6 A HA 0.924 5.232 4.320 -0.021 0.000 0.318 6 A C -1.813 175.913 177.584 0.238 0.000 1.091 6 A CA -0.465 51.786 52.037 0.357 0.000 0.763 6 A CB 1.533 20.720 19.000 0.311 0.000 1.248 6 A HN 0.740 nan 8.150 nan 0.000 0.442 7 L N 0.510 121.901 121.223 0.278 0.000 2.506 7 L HA 0.510 4.838 4.340 -0.021 0.000 0.257 7 L C -0.591 176.353 176.870 0.124 0.000 0.964 7 L CA -0.077 54.874 54.840 0.186 0.000 0.836 7 L CB 2.268 44.467 42.059 0.234 0.000 1.384 7 L HN 0.841 nan 8.230 nan 0.000 0.410 8 E N 1.253 121.471 120.200 0.030 0.000 2.151 8 E HA 0.488 4.825 4.350 -0.021 0.000 0.275 8 E C -0.712 175.834 176.600 -0.090 0.000 0.936 8 E CA -0.482 55.840 56.400 -0.131 0.000 0.777 8 E CB 1.269 30.855 29.700 -0.189 0.000 1.108 8 E HN 0.729 nan 8.360 nan 0.000 0.401 9 T N 0.992 115.479 114.554 -0.111 0.000 2.754 9 T HA 0.095 4.432 4.350 -0.021 0.000 0.286 9 T C 1.227 175.892 174.700 -0.059 0.000 0.997 9 T CA -0.239 61.827 62.100 -0.057 0.000 0.982 9 T CB 1.008 69.850 68.868 -0.045 0.000 1.027 9 T HN 0.628 nan 8.240 nan 0.000 0.529 10 K N 0.056 120.435 120.400 -0.034 0.000 2.209 10 K HA -0.106 4.202 4.320 -0.021 0.000 0.204 10 K C 0.631 177.213 176.600 -0.030 0.000 1.048 10 K CA 1.434 57.704 56.287 -0.028 0.000 0.940 10 K CB -0.175 32.314 32.500 -0.018 0.000 0.729 10 K HN 0.464 nan 8.250 nan 0.000 0.451 11 D N 0.436 120.816 120.400 -0.033 0.000 2.328 11 D HA 0.091 4.718 4.640 -0.021 0.000 0.221 11 D C 0.731 177.008 176.300 -0.038 0.000 1.072 11 D CA 0.776 54.760 54.000 -0.026 0.000 0.850 11 D CB 0.715 41.505 40.800 -0.016 0.000 0.922 11 D HN 0.524 nan 8.370 nan 0.000 0.516 12 G N 0.903 109.659 108.800 -0.073 0.000 2.136 12 G HA2 -0.276 3.672 3.960 -0.021 0.000 0.242 12 G HA3 -0.276 3.672 3.960 -0.021 0.000 0.242 12 G C 0.166 174.958 174.900 -0.180 0.000 0.989 12 G CA -0.095 44.937 45.100 -0.113 0.000 0.682 12 G HN 0.323 nan 8.290 nan 0.000 0.522 13 L N -0.236 120.889 121.223 -0.165 0.000 2.379 13 L HA 0.651 4.979 4.340 -0.021 0.000 0.269 13 L C 0.443 177.163 176.870 -0.250 0.000 1.084 13 L CA -1.176 53.595 54.840 -0.116 0.000 0.802 13 L CB 1.039 43.089 42.059 -0.014 0.000 1.175 13 L HN 0.180 nan 8.230 nan 0.000 0.448 14 H N 2.200 121.293 119.070 0.038 0.000 2.504 14 H HA 0.487 5.031 4.556 -0.021 0.000 0.322 14 H C -0.743 174.623 175.328 0.063 0.000 1.055 14 H CA -0.389 55.691 56.048 0.053 0.000 1.231 14 H CB 0.989 30.776 29.762 0.041 0.000 1.417 14 H HN 0.297 nan 8.280 nan 0.000 0.472 15 L N 3.807 125.118 121.223 0.147 0.000 2.307 15 L HA 0.414 4.741 4.340 -0.021 0.000 0.282 15 L C -0.816 176.180 176.870 0.210 0.000 1.051 15 L CA -0.699 54.169 54.840 0.047 0.000 0.804 15 L CB 0.851 42.836 42.059 -0.124 0.000 1.197 15 L HN 0.474 nan 8.230 nan 0.000 0.431 16 F N 1.948 121.863 119.950 -0.058 0.000 2.574 16 F HA 0.819 5.333 4.527 -0.021 0.000 0.313 16 F C -0.154 175.659 175.800 0.021 0.000 1.130 16 F CA -0.341 57.705 58.000 0.078 0.000 0.936 16 F CB 1.927 40.975 39.000 0.081 0.000 1.219 16 F HN 0.488 nan 8.300 nan 0.000 0.445 17 G N 4.105 112.633 108.800 -0.453 0.000 2.490 17 G HA2 0.658 4.605 3.960 -0.021 0.000 0.308 17 G HA3 0.658 4.605 3.960 -0.021 0.000 0.308 17 G C -2.117 172.648 174.900 -0.225 0.000 1.286 17 G CA -0.824 44.063 45.100 -0.355 0.000 0.825 17 G HN 0.936 nan 8.290 nan 0.000 0.479 18 R N -1.220 119.227 120.500 -0.089 0.000 2.664 18 R HA 0.552 4.879 4.340 -0.021 0.000 0.266 18 R C -1.641 174.615 176.300 -0.073 0.000 1.046 18 R CA -0.990 55.045 56.100 -0.108 0.000 0.885 18 R CB 0.292 30.516 30.300 -0.127 0.000 1.254 18 R HN 0.374 nan 8.270 nan 0.000 0.465 19 N N 1.086 119.725 118.700 -0.102 0.000 2.499 19 N HA 0.289 5.017 4.740 -0.021 0.000 0.281 19 N C -0.983 174.415 175.510 -0.187 0.000 1.098 19 N CA -0.525 52.459 53.050 -0.110 0.000 0.979 19 N CB 1.248 39.702 38.487 -0.056 0.000 1.121 19 N HN 0.688 nan 8.380 nan 0.000 0.466 20 M N 2.307 121.688 119.600 -0.365 0.000 2.061 20 M HA 0.272 4.740 4.480 -0.021 0.000 0.346 20 M C -1.370 174.809 176.300 -0.201 0.000 1.112 20 M CA -0.302 54.773 55.300 -0.375 0.000 1.021 20 M CB 0.354 32.489 32.600 -0.775 0.000 1.530 20 M HN 0.213 nan 8.290 nan 0.000 0.437 21 D N 8.200 128.528 120.400 -0.119 0.000 2.460 21 D HA 0.494 5.121 4.640 -0.021 0.000 0.232 21 D C -0.537 175.698 176.300 -0.108 0.000 1.079 21 D CA 0.164 54.117 54.000 -0.078 0.000 0.864 21 D CB 0.285 41.071 40.800 -0.023 0.000 1.048 21 D HN 0.757 nan 8.370 nan 0.000 0.523 22 I N -1.695 118.776 120.570 -0.165 0.000 3.095 22 I HA 0.413 4.571 4.170 -0.021 0.000 0.310 22 I C 0.619 176.591 176.117 -0.243 0.000 1.196 22 I CA -0.966 60.162 61.300 -0.286 0.000 0.985 22 I CB 2.589 40.200 38.000 -0.648 0.000 1.250 22 I HN -0.116 nan 8.210 nan 0.000 0.446 23 E N 2.078 122.171 120.200 -0.178 0.000 2.463 23 E HA 0.101 4.438 4.350 -0.021 0.000 0.193 23 E C -0.920 175.729 176.600 0.082 0.000 1.041 23 E CA 0.011 56.400 56.400 -0.018 0.000 0.879 23 E CB 0.022 29.766 29.700 0.073 0.000 0.997 23 E HN 0.741 nan 8.360 nan 0.000 0.478 24 Y N -2.065 118.266 120.300 0.051 0.000 2.689 24 Y HA 0.669 5.206 4.550 -0.021 0.000 0.333 24 Y C -0.498 175.474 175.900 0.120 0.000 1.190 24 Y CA -1.582 56.561 58.100 0.071 0.000 1.063 24 Y CB 0.857 39.361 38.460 0.074 0.000 1.294 24 Y HN -0.131 nan 8.280 nan 0.000 0.466 25 S N 0.758 116.640 115.700 0.304 0.000 2.578 25 S HA 0.539 4.996 4.470 -0.021 0.000 0.283 25 S C -0.625 174.208 174.600 0.388 0.000 1.195 25 S CA -0.689 57.626 58.200 0.191 0.000 1.050 25 S CB -0.015 63.213 63.200 0.046 0.000 1.012 25 S HN 0.818 nan 8.310 nan 0.000 0.511 26 F N 2.747 122.756 119.950 0.099 0.000 2.850 26 F HA 0.530 5.044 4.527 -0.022 0.000 0.329 26 F C 0.330 176.116 175.800 -0.023 0.000 1.182 26 F CA -0.925 57.148 58.000 0.122 0.000 1.270 26 F CB -0.843 38.295 39.000 0.229 0.000 0.979 26 F HN 0.647 nan 8.300 nan 0.000 0.506 27 N N 2.514 121.064 118.700 -0.249 0.000 2.727 27 N HA -0.236 4.491 4.740 -0.021 0.000 0.249 27 N C -0.063 175.170 175.510 -0.462 0.000 1.048 27 N CA 1.097 53.965 53.050 -0.303 0.000 0.714 27 N CB -0.476 37.885 38.487 -0.210 0.000 0.959 27 N HN 0.801 nan 8.380 nan 0.000 0.544 28 Q N -0.694 118.618 119.800 -0.813 0.000 2.394 28 Q HA 0.476 4.803 4.340 -0.021 0.000 0.248 28 Q C -0.065 175.642 176.000 -0.489 0.000 0.992 28 Q CA 0.159 55.458 55.803 -0.839 0.000 0.888 28 Q CB 1.437 29.365 28.738 -1.350 0.000 1.257 28 Q HN 0.486 nan 8.270 nan 0.000 0.462 29 S N 1.017 116.517 115.700 -0.333 0.000 2.625 29 S HA 0.554 5.011 4.470 -0.021 0.000 0.271 29 S C -0.310 174.171 174.600 -0.199 0.000 1.161 29 S CA -1.057 57.030 58.200 -0.188 0.000 0.820 29 S CB 0.888 64.005 63.200 -0.138 0.000 1.137 29 S HN 0.544 nan 8.310 nan 0.000 0.470 30 I N 2.293 122.781 120.570 -0.136 0.000 2.471 30 I HA 0.279 4.436 4.170 -0.021 0.000 0.286 30 I C -0.445 175.669 176.117 -0.006 0.000 1.079 30 I CA -0.344 60.869 61.300 -0.144 0.000 1.398 30 I CB -0.002 37.938 38.000 -0.101 0.000 1.403 30 I HN 0.556 nan 8.210 nan 0.000 0.530 31 I N 7.303 127.869 120.570 -0.006 0.000 2.378 31 I HA 0.319 4.477 4.170 -0.021 0.000 0.291 31 I C -0.409 175.850 176.117 0.237 0.000 0.992 31 I CA -0.684 60.645 61.300 0.048 0.000 1.154 31 I CB 1.361 39.265 38.000 -0.159 0.000 1.315 31 I HN 0.324 nan 8.210 nan 0.000 0.448 32 F N 7.832 127.811 119.950 0.049 0.000 2.458 32 F HA 0.674 5.188 4.527 -0.020 0.000 0.336 32 F C -0.703 175.062 175.800 -0.058 0.000 1.114 32 F CA -0.754 57.269 58.000 0.039 0.000 0.987 32 F CB 1.122 40.169 39.000 0.077 0.000 1.130 32 F HN 0.271 nan 8.300 nan 0.000 0.458 33 I N 8.365 128.376 120.570 -0.932 0.000 2.447 33 I HA 0.355 4.512 4.170 -0.021 0.000 0.287 33 I C -2.302 173.114 176.117 -1.169 0.000 1.023 33 I CA -2.211 58.531 61.300 -0.930 0.000 1.083 33 I CB 1.938 39.655 38.000 -0.472 0.000 1.245 33 I HN 0.417 nan 8.210 nan 0.000 0.434 34 P HA 0.134 nan 4.420 nan 0.000 0.273 34 P C -0.742 176.451 177.300 -0.178 0.000 1.250 34 P CA -0.459 62.377 63.100 -0.440 0.000 0.793 34 P CB 0.540 32.185 31.700 -0.091 0.000 1.011 35 R N 0.420 120.891 120.500 -0.048 0.000 2.707 35 R HA 0.132 4.459 4.340 -0.021 0.000 0.270 35 R C 0.136 176.449 176.300 0.022 0.000 1.083 35 R CA -0.437 55.652 56.100 -0.019 0.000 1.182 35 R CB -0.722 29.574 30.300 -0.006 0.000 1.084 35 R HN 0.377 nan 8.270 nan 0.000 0.528 36 N N -0.735 117.956 118.700 -0.015 0.000 2.727 36 N HA -0.246 4.482 4.740 -0.021 0.000 0.249 36 N C -1.717 173.819 175.510 0.042 0.000 1.048 36 N CA 0.722 53.764 53.050 -0.012 0.000 0.714 36 N CB -1.011 37.461 38.487 -0.025 0.000 0.959 36 N HN 0.560 nan 8.380 nan 0.000 0.544 37 F N 0.819 120.719 119.950 -0.083 0.000 2.411 37 F HA 0.403 4.919 4.527 -0.019 0.000 0.352 37 F C 0.502 176.271 175.800 -0.051 0.000 1.123 37 F CA -0.937 57.022 58.000 -0.068 0.000 1.044 37 F CB 0.911 39.855 39.000 -0.093 0.000 1.135 37 F HN -0.067 nan 8.300 nan 0.000 0.461 38 K N 6.850 126.986 120.400 -0.440 0.000 2.285 38 K HA 0.367 4.674 4.320 -0.021 0.000 0.286 38 K C -1.349 175.157 176.600 -0.157 0.000 1.072 38 K CA -0.398 55.752 56.287 -0.227 0.000 0.913 38 K CB 0.207 32.579 32.500 -0.214 0.000 1.067 38 K HN 0.704 nan 8.250 nan 0.000 0.479 39 C N 4.170 123.530 119.300 0.101 0.000 2.295 39 C HA 0.490 4.937 4.460 -0.021 0.000 0.331 39 C C -0.287 174.901 174.990 0.331 0.000 1.280 39 C CA -0.952 58.193 59.018 0.212 0.000 1.746 39 C CB 0.438 28.244 27.740 0.109 0.000 2.328 39 C HN 0.486 nan 8.230 nan 0.000 0.521 40 V N 4.409 124.538 119.914 0.357 0.000 2.443 40 V HA 0.322 4.429 4.120 -0.021 0.000 0.293 40 V C -0.125 176.132 176.094 0.272 0.000 1.021 40 V CA -0.443 62.018 62.300 0.268 0.000 0.848 40 V CB 1.446 33.339 31.823 0.116 0.000 0.998 40 V HN 0.861 nan 8.190 nan 0.000 0.424 41 N N 4.122 122.817 118.700 -0.009 0.000 2.442 41 N HA 0.161 4.888 4.740 -0.021 0.000 0.265 41 N C 0.948 176.409 175.510 -0.081 0.000 1.138 41 N CA 0.075 52.968 53.050 -0.262 0.000 0.956 41 N CB 1.251 39.394 38.487 -0.573 0.000 1.067 41 N HN 0.612 nan 8.380 nan 0.000 0.474 42 K N 1.246 121.629 120.400 -0.028 0.000 2.155 42 K HA -0.079 4.229 4.320 -0.021 0.000 0.203 42 K C 1.855 178.437 176.600 -0.031 0.000 1.052 42 K CA 1.153 57.435 56.287 -0.007 0.000 0.948 42 K CB 0.111 32.624 32.500 0.020 0.000 0.728 42 K HN 0.617 nan 8.250 nan 0.000 0.448 43 S N 1.710 117.373 115.700 -0.062 0.000 2.387 43 S HA -0.121 4.337 4.470 -0.021 0.000 0.226 43 S C 1.401 175.969 174.600 -0.054 0.000 1.026 43 S CA 1.385 59.548 58.200 -0.062 0.000 0.972 43 S CB -0.306 62.838 63.200 -0.092 0.000 0.814 43 S HN 0.426 nan 8.310 nan 0.000 0.477 44 N N -0.157 118.506 118.700 -0.063 0.000 2.159 44 N HA 0.245 4.972 4.740 -0.021 0.000 0.217 44 N C 0.089 175.581 175.510 -0.029 0.000 1.223 44 N CA -0.199 52.827 53.050 -0.039 0.000 0.896 44 N CB -0.137 38.333 38.487 -0.028 0.000 1.064 44 N HN 0.373 nan 8.380 nan 0.000 0.518 45 K N -0.688 119.692 120.400 -0.032 0.000 3.349 45 K HA -0.243 4.065 4.320 -0.021 0.000 0.310 45 K C -0.813 175.783 176.600 -0.006 0.000 1.267 45 K CA 0.963 57.241 56.287 -0.015 0.000 0.920 45 K CB -1.299 31.196 32.500 -0.008 0.000 1.240 45 K HN 0.393 nan 8.250 nan 0.000 0.453 46 K N 1.934 122.324 120.400 -0.016 0.000 2.298 46 K HA 0.088 4.395 4.320 -0.021 0.000 0.280 46 K C 0.337 176.961 176.600 0.040 0.000 1.032 46 K CA 0.012 56.303 56.287 0.006 0.000 0.958 46 K CB 0.601 33.102 32.500 0.001 0.000 0.978 46 K HN 0.226 nan 8.250 nan 0.000 0.472 47 E N 3.140 123.382 120.200 0.070 0.000 2.277 47 E HA 0.567 4.904 4.350 -0.021 0.000 0.266 47 E C -1.329 175.351 176.600 0.134 0.000 0.901 47 E CA -1.042 55.427 56.400 0.114 0.000 0.782 47 E CB 1.813 31.553 29.700 0.066 0.000 1.228 47 E HN 0.375 nan 8.360 nan 0.000 0.424 48 L N 1.502 122.828 121.223 0.170 0.000 2.470 48 L HA 0.442 4.770 4.340 -0.021 0.000 0.268 48 L C -1.487 175.433 176.870 0.083 0.000 0.964 48 L CA -0.287 54.635 54.840 0.137 0.000 0.839 48 L CB 2.412 44.597 42.059 0.211 0.000 1.276 48 L HN 0.719 nan 8.230 nan 0.000 0.403 49 T N 1.755 116.320 114.554 0.019 0.000 2.756 49 T HA 0.313 4.650 4.350 -0.021 0.000 0.290 49 T C 0.077 174.747 174.700 -0.050 0.000 0.985 49 T CA -0.364 61.727 62.100 -0.015 0.000 0.955 49 T CB 1.000 69.839 68.868 -0.049 0.000 0.930 49 T HN 0.701 nan 8.240 nan 0.000 0.451 50 T N 0.941 115.481 114.554 -0.022 0.000 2.928 50 T HA 0.175 4.512 4.350 -0.021 0.000 0.305 50 T C 1.132 175.733 174.700 -0.165 0.000 1.035 50 T CA -0.479 61.571 62.100 -0.083 0.000 1.145 50 T CB 1.081 69.923 68.868 -0.042 0.000 0.963 50 T HN 0.650 nan 8.240 nan 0.000 0.545 51 K N 1.742 121.960 120.400 -0.303 0.000 2.242 51 K HA 0.076 4.384 4.320 -0.021 0.000 0.200 51 K C -0.526 175.724 176.600 -0.585 0.000 1.050 51 K CA 0.286 56.266 56.287 -0.511 0.000 0.981 51 K CB 0.272 32.314 32.500 -0.763 0.000 0.795 51 K HN 0.725 nan 8.250 nan 0.000 0.477 52 Y N 0.114 120.340 120.300 -0.123 0.000 2.485 52 Y HA 0.485 5.028 4.550 -0.011 0.000 0.345 52 Y C -0.095 175.739 175.900 -0.109 0.000 0.998 52 Y CA -1.570 56.470 58.100 -0.099 0.000 1.059 52 Y CB 1.508 39.905 38.460 -0.106 0.000 1.234 52 Y HN -0.032 nan 8.280 nan 0.000 0.461 53 A N 1.817 124.690 122.820 0.088 0.000 2.498 53 A HA 0.539 4.847 4.320 -0.021 0.000 0.239 53 A C -0.636 176.919 177.584 -0.048 0.000 1.068 53 A CA -0.171 51.844 52.037 -0.036 0.000 0.766 53 A CB -0.055 18.986 19.000 0.068 0.000 1.003 53 A HN 0.537 nan 8.150 nan 0.000 0.497 54 V N 2.693 122.496 119.914 -0.186 0.000 2.735 54 V HA 0.629 4.736 4.120 -0.021 0.000 0.310 54 V C -0.724 175.322 176.094 -0.080 0.000 1.061 54 V CA -0.532 61.667 62.300 -0.169 0.000 0.913 54 V CB 1.601 33.245 31.823 -0.299 0.000 1.005 54 V HN 0.896 nan 8.190 nan 0.000 0.428 55 L N 3.245 124.467 121.223 -0.003 0.000 2.455 55 L HA 1.044 5.371 4.340 -0.021 0.000 0.264 55 L C -0.148 176.732 176.870 0.016 0.000 0.968 55 L CA 0.621 55.527 54.840 0.111 0.000 0.827 55 L CB 1.889 44.068 42.059 0.199 0.000 1.317 55 L HN 0.924 nan 8.230 nan 0.000 0.407 56 G N 3.266 112.079 108.800 0.022 0.000 2.321 56 G HA2 0.385 4.333 3.960 -0.021 0.000 0.296 56 G HA3 0.385 4.333 3.960 -0.021 0.000 0.296 56 G C -1.923 172.923 174.900 -0.090 0.000 1.287 56 G CA -0.786 44.242 45.100 -0.121 0.000 0.846 56 G HN 0.675 nan 8.290 nan 0.000 0.508 57 M N 0.851 120.453 119.600 0.003 0.000 2.188 57 M HA 0.705 5.173 4.480 -0.021 0.000 0.357 57 M C 0.469 176.856 176.300 0.144 0.000 1.204 57 M CA 0.824 56.111 55.300 -0.022 0.000 1.095 57 M CB 0.944 33.536 32.600 -0.014 0.000 1.604 57 M HN 1.401 nan 8.290 nan 0.000 0.464 58 G N 1.266 110.016 108.800 -0.085 0.000 2.570 58 G HA2 0.588 4.536 3.960 -0.021 0.000 0.310 58 G HA3 0.588 4.536 3.960 -0.021 0.000 0.310 58 G C -1.558 173.263 174.900 -0.131 0.000 1.266 58 G CA -0.300 44.743 45.100 -0.095 0.000 0.825 58 G HN 0.727 nan 8.290 nan 0.000 0.483 59 T N -1.038 113.459 114.554 -0.095 0.000 2.816 59 T HA 0.662 5.000 4.350 -0.021 0.000 0.299 59 T C -1.588 173.015 174.700 -0.161 0.000 1.230 59 T CA -0.513 61.497 62.100 -0.150 0.000 1.007 59 T CB 1.445 70.259 68.868 -0.090 0.000 1.289 59 T HN 0.524 nan 8.240 nan 0.000 0.508 60 I N 2.744 123.162 120.570 -0.254 0.000 2.418 60 I HA 0.460 4.618 4.170 -0.021 0.000 0.287 60 I C -1.228 174.743 176.117 -0.243 0.000 1.008 60 I CA -0.703 60.505 61.300 -0.154 0.000 1.104 60 I CB 1.438 39.361 38.000 -0.130 0.000 1.264 60 I HN 0.491 nan 8.210 nan 0.000 0.438 61 F N 4.253 124.228 119.950 0.042 0.000 2.402 61 F HA 0.310 4.824 4.527 -0.022 0.000 0.355 61 F C 0.433 176.265 175.800 0.053 0.000 1.123 61 F CA -0.585 57.434 58.000 0.033 0.000 1.021 61 F CB 0.904 39.908 39.000 0.007 0.000 1.160 61 F HN 0.474 nan 8.300 nan 0.000 0.451 62 D N 3.330 123.831 120.400 0.169 0.000 2.697 62 D HA -0.235 4.392 4.640 -0.021 0.000 0.235 62 D C 0.059 176.441 176.300 0.137 0.000 1.167 62 D CA 1.317 55.390 54.000 0.122 0.000 0.656 62 D CB -0.674 40.191 40.800 0.109 0.000 1.025 62 D HN 0.744 nan 8.370 nan 0.000 0.419 63 D N -2.543 117.921 120.400 0.108 0.000 2.978 63 D HA -0.286 4.341 4.640 -0.021 0.000 0.205 63 D C 0.037 176.436 176.300 0.166 0.000 1.093 63 D CA 0.994 55.059 54.000 0.108 0.000 1.006 63 D CB -1.539 39.323 40.800 0.103 0.000 1.116 63 D HN 0.629 nan 8.370 nan 0.000 0.419 64 Y N 1.378 121.734 120.300 0.093 0.000 2.335 64 Y HA 0.423 4.960 4.550 -0.023 0.000 0.339 64 Y C -2.180 173.797 175.900 0.128 0.000 0.987 64 Y CA -2.023 56.152 58.100 0.125 0.000 1.140 64 Y CB 1.385 39.920 38.460 0.125 0.000 1.173 64 Y HN -0.193 nan 8.280 nan 0.000 0.486 65 P HA 0.160 nan 4.420 nan 0.000 0.279 65 P C -0.876 176.377 177.300 -0.078 0.000 1.239 65 P CA -0.284 62.679 63.100 -0.229 0.000 0.789 65 P CB 1.756 33.286 31.700 -0.284 0.000 0.933 66 T N 2.580 117.121 114.554 -0.022 0.000 2.971 66 T HA 0.625 4.962 4.350 -0.021 0.000 0.304 66 T C -1.481 173.260 174.700 0.069 0.000 1.038 66 T CA -0.446 61.792 62.100 0.230 0.000 1.007 66 T CB 0.163 69.305 68.868 0.457 0.000 1.055 66 T HN 0.057 nan 8.240 nan 0.000 0.451 67 F N 2.512 122.638 119.950 0.294 0.000 2.458 67 F HA 0.676 5.190 4.527 -0.022 0.000 0.330 67 F C 1.193 177.180 175.800 0.312 0.000 1.082 67 F CA -0.797 57.367 58.000 0.274 0.000 0.995 67 F CB 1.789 40.927 39.000 0.230 0.000 1.170 67 F HN 0.729 nan 8.300 nan 0.000 0.478 68 A N 1.022 124.139 122.820 0.495 0.000 1.956 68 A HA 0.174 4.481 4.320 -0.021 0.000 0.212 68 A C 0.022 177.844 177.584 0.397 0.000 1.188 68 A CA 0.826 53.098 52.037 0.391 0.000 0.675 68 A CB -0.192 19.069 19.000 0.434 0.000 0.845 68 A HN 0.754 nan 8.150 nan 0.000 0.455 69 D N -3.618 117.069 120.400 0.478 0.000 2.622 69 D HA 0.506 5.134 4.640 -0.021 0.000 0.255 69 D C -0.295 176.277 176.300 0.452 0.000 1.246 69 D CA 0.231 54.491 54.000 0.433 0.000 0.795 69 D CB 1.045 42.062 40.800 0.362 0.000 1.369 69 D HN 0.657 nan 8.370 nan 0.000 0.425 70 G N -0.796 108.231 108.800 0.377 0.000 2.322 70 G HA2 0.472 4.419 3.960 -0.021 0.000 0.295 70 G HA3 0.472 4.419 3.960 -0.021 0.000 0.295 70 G C -1.357 173.675 174.900 0.219 0.000 1.369 70 G CA -0.489 44.774 45.100 0.272 0.000 0.821 70 G HN 0.800 nan 8.290 nan 0.000 0.536 71 M N -0.102 119.581 119.600 0.138 0.000 2.631 71 M HA 0.739 5.207 4.480 -0.021 0.000 0.288 71 M C -1.409 174.898 176.300 0.011 0.000 1.260 71 M CA -0.963 54.399 55.300 0.103 0.000 0.842 71 M CB 2.446 35.142 32.600 0.159 0.000 1.743 71 M HN 0.784 nan 8.290 nan 0.000 0.461 72 N N -0.042 118.647 118.700 -0.018 0.000 2.592 72 N HA 0.279 5.006 4.740 -0.021 0.000 0.292 72 N C -0.004 175.485 175.510 -0.036 0.000 1.260 72 N CA -0.252 52.774 53.050 -0.040 0.000 0.910 72 N CB 0.469 38.910 38.487 -0.076 0.000 1.257 72 N HN 0.846 nan 8.380 nan 0.000 0.569 73 E N -0.927 119.258 120.200 -0.025 0.000 2.409 73 E HA -0.104 4.234 4.350 -0.021 0.000 0.198 73 E C 0.351 176.897 176.600 -0.091 0.000 1.024 73 E CA 0.777 57.169 56.400 -0.014 0.000 0.861 73 E CB -0.129 29.601 29.700 0.049 0.000 0.788 73 E HN 0.363 nan 8.360 nan 0.000 0.521 74 K N 0.110 120.381 120.400 -0.215 0.000 2.393 74 K HA 0.113 4.420 4.320 -0.021 0.000 0.193 74 K C 1.146 177.651 176.600 -0.159 0.000 1.026 74 K CA 0.705 56.841 56.287 -0.252 0.000 1.064 74 K CB 0.851 33.056 32.500 -0.491 0.000 0.833 74 K HN 0.349 nan 8.250 nan 0.000 0.521 75 G N 1.755 110.489 108.800 -0.110 0.000 2.130 75 G HA2 -0.222 3.725 3.960 -0.021 0.000 0.216 75 G HA3 -0.222 3.725 3.960 -0.021 0.000 0.216 75 G C -0.452 174.397 174.900 -0.086 0.000 0.999 75 G CA -0.085 44.976 45.100 -0.065 0.000 0.686 75 G HN 0.226 nan 8.290 nan 0.000 0.515 76 L N 1.350 122.508 121.223 -0.109 0.000 2.289 76 L HA 0.822 5.150 4.340 -0.021 0.000 0.285 76 L C 0.655 177.493 176.870 -0.054 0.000 1.049 76 L CA 0.259 55.031 54.840 -0.112 0.000 0.804 76 L CB 1.331 43.313 42.059 -0.128 0.000 1.195 76 L HN 0.439 nan 8.230 nan 0.000 0.428 77 G N 3.138 111.888 108.800 -0.084 0.000 2.481 77 G HA2 0.625 4.572 3.960 -0.021 0.000 0.315 77 G HA3 0.625 4.572 3.960 -0.021 0.000 0.315 77 G C -1.835 173.091 174.900 0.044 0.000 1.231 77 G CA -0.449 44.692 45.100 0.068 0.000 0.968 77 G HN 0.817 nan 8.290 nan 0.000 0.482 78 C N 0.553 120.102 119.300 0.414 0.000 2.880 78 C HA 0.886 5.333 4.460 -0.021 0.000 0.320 78 C C -0.384 174.979 174.990 0.623 0.000 1.176 78 C CA 0.107 59.423 59.018 0.498 0.000 1.390 78 C CB 0.566 28.535 27.740 0.382 0.000 1.846 78 C HN 1.343 nan 8.230 nan 0.000 0.478 79 A N 3.062 126.230 122.820 0.579 0.000 2.398 79 A HA 0.827 5.134 4.320 -0.021 0.000 0.301 79 A C -0.264 177.338 177.584 0.030 0.000 1.041 79 A CA 0.105 52.321 52.037 0.297 0.000 0.711 79 A CB 1.195 20.268 19.000 0.121 0.000 1.240 79 A HN 1.708 nan 8.150 nan 0.000 0.420 80 G N 1.326 110.096 108.800 -0.050 0.000 2.347 80 G HA2 0.554 4.501 3.960 -0.021 0.000 0.314 80 G HA3 0.554 4.501 3.960 -0.021 0.000 0.314 80 G C -0.953 173.753 174.900 -0.323 0.000 1.126 80 G CA -0.171 44.672 45.100 -0.429 0.000 0.929 80 G HN 0.479 nan 8.290 nan 0.000 0.441 81 L N 1.723 122.657 121.223 -0.482 0.000 2.342 81 L HA 0.394 4.721 4.340 -0.021 0.000 0.271 81 L C 0.336 177.232 176.870 0.044 0.000 1.008 81 L CA -1.127 53.571 54.840 -0.237 0.000 0.818 81 L CB 1.743 43.619 42.059 -0.305 0.000 1.296 81 L HN 0.494 nan 8.230 nan 0.000 0.427 82 N N 1.314 120.131 118.700 0.195 0.000 2.356 82 N HA 0.014 4.741 4.740 -0.021 0.000 0.252 82 N C -1.014 174.751 175.510 0.425 0.000 1.241 82 N CA 0.739 53.938 53.050 0.248 0.000 0.861 82 N CB 0.187 38.761 38.487 0.144 0.000 1.075 82 N HN 0.429 nan 8.380 nan 0.000 0.461 83 F N 6.090 126.112 119.950 0.120 0.000 2.766 83 F HA 0.398 4.913 4.527 -0.021 0.000 0.355 83 F C -2.032 173.765 175.800 -0.004 0.000 1.434 83 F CA -1.797 56.211 58.000 0.015 0.000 1.139 83 F CB 1.142 40.234 39.000 0.153 0.000 1.816 83 F HN 0.488 nan 8.300 nan 0.000 0.600 84 P HA -0.055 nan 4.420 nan 0.000 0.222 84 P C 1.230 178.344 177.300 -0.310 0.000 1.153 84 P CA 1.158 64.161 63.100 -0.162 0.000 0.798 84 P CB 0.889 32.533 31.700 -0.094 0.000 0.796 85 V N -1.886 117.744 119.914 -0.474 0.000 2.521 85 V HA -0.012 4.096 4.120 -0.021 0.000 0.239 85 V C 1.795 177.436 176.094 -0.756 0.000 1.053 85 V CA 1.197 63.123 62.300 -0.624 0.000 1.073 85 V CB -1.230 30.134 31.823 -0.765 0.000 0.746 85 V HN -0.089 nan 8.190 nan 0.000 0.476 86 Y N -0.247 119.668 120.300 -0.642 0.000 2.524 86 Y HA 0.459 4.996 4.550 -0.021 0.000 0.266 86 Y C 0.611 176.283 175.900 -0.380 0.000 1.180 86 Y CA -0.144 57.677 58.100 -0.465 0.000 1.244 86 Y CB 0.535 38.781 38.460 -0.357 0.000 1.125 86 Y HN 0.046 nan 8.280 nan 0.000 0.524 87 V N 0.380 120.068 119.914 -0.377 0.000 2.686 87 V HA 0.508 4.616 4.120 -0.021 0.000 0.295 87 V C -0.094 175.848 176.094 -0.252 0.000 1.057 87 V CA -0.038 62.150 62.300 -0.187 0.000 1.012 87 V CB 1.770 33.474 31.823 -0.199 0.000 1.006 87 V HN 0.140 nan 8.190 nan 0.000 0.477 88 S N 4.674 120.223 115.700 -0.252 0.000 2.609 88 S HA 0.515 4.973 4.470 -0.021 0.000 0.250 88 S C -1.319 173.197 174.600 -0.141 0.000 1.112 88 S CA -0.566 57.516 58.200 -0.197 0.000 1.102 88 S CB 0.168 63.330 63.200 -0.064 0.000 1.124 88 S HN 0.574 nan 8.310 nan 0.000 0.460 89 Y N 2.199 122.533 120.300 0.056 0.000 2.300 89 Y HA 0.476 5.014 4.550 -0.020 0.000 0.328 89 Y C 1.286 177.201 175.900 0.024 0.000 1.270 89 Y CA -0.924 57.201 58.100 0.043 0.000 1.352 89 Y CB 0.630 39.118 38.460 0.048 0.000 1.286 89 Y HN 0.631 nan 8.280 nan 0.000 0.536 90 S N 1.201 117.012 115.700 0.186 0.000 2.584 90 S HA 0.211 4.669 4.470 -0.021 0.000 0.273 90 S C 0.666 175.319 174.600 0.088 0.000 1.311 90 S CA -0.790 57.469 58.200 0.098 0.000 1.034 90 S CB 1.041 64.276 63.200 0.057 0.000 0.939 90 S HN 0.781 nan 8.310 nan 0.000 0.513 91 K N 0.994 121.430 120.400 0.060 0.000 2.228 91 K HA 0.049 4.356 4.320 -0.021 0.000 0.202 91 K C 0.611 177.228 176.600 0.028 0.000 1.051 91 K CA 0.655 56.970 56.287 0.046 0.000 0.960 91 K CB -0.266 32.254 32.500 0.035 0.000 0.743 91 K HN 0.847 nan 8.250 nan 0.000 0.458 92 E N 1.036 121.248 120.200 0.020 0.000 2.456 92 E HA 0.196 4.534 4.350 -0.021 0.000 0.276 92 E C -1.436 175.165 176.600 0.001 0.000 0.981 92 E CA -0.895 55.509 56.400 0.007 0.000 0.814 92 E CB 0.527 30.230 29.700 0.005 0.000 1.382 92 E HN -0.145 nan 8.360 nan 0.000 0.459 93 D N 0.777 121.172 120.400 -0.008 0.000 2.506 93 D HA 0.185 4.812 4.640 -0.021 0.000 0.234 93 D C -0.066 176.229 176.300 -0.009 0.000 1.143 93 D CA 0.509 54.500 54.000 -0.016 0.000 0.871 93 D CB 0.413 41.201 40.800 -0.019 0.000 1.190 93 D HN 0.283 nan 8.370 nan 0.000 0.459 94 I N 1.684 122.247 120.570 -0.011 0.000 2.359 94 I HA 0.050 4.208 4.170 -0.021 0.000 0.294 94 I C 0.602 176.715 176.117 -0.007 0.000 0.987 94 I CA -0.873 60.424 61.300 -0.005 0.000 1.225 94 I CB 1.393 39.392 38.000 -0.002 0.000 1.366 94 I HN 0.165 nan 8.210 nan 0.000 0.466 95 E N 4.314 124.512 120.200 -0.003 0.000 2.415 95 E HA 0.257 4.594 4.350 -0.021 0.000 0.263 95 E C 0.972 177.572 176.600 -0.001 0.000 0.995 95 E CA 1.208 57.607 56.400 -0.002 0.000 0.915 95 E CB 0.500 30.200 29.700 0.000 0.000 0.951 95 E HN 0.752 nan 8.360 nan 0.000 0.449 96 G N 3.982 112.782 108.800 -0.000 0.000 2.225 96 G HA2 -0.237 3.710 3.960 -0.021 0.000 0.254 96 G HA3 -0.237 3.710 3.960 -0.021 0.000 0.254 96 G C 0.119 175.021 174.900 0.003 0.000 0.988 96 G CA 0.409 45.511 45.100 0.003 0.000 0.625 96 G HN 0.460 nan 8.290 nan 0.000 0.527 97 K N 0.889 121.286 120.400 -0.005 0.000 2.095 97 K HA 0.541 4.849 4.320 -0.021 0.000 0.252 97 K C 0.055 176.643 176.600 -0.021 0.000 0.977 97 K CA -0.244 56.036 56.287 -0.012 0.000 0.900 97 K CB 0.938 33.426 32.500 -0.020 0.000 1.060 97 K HN 0.098 nan 8.250 nan 0.000 0.449 98 T N 2.523 117.060 114.554 -0.028 0.000 2.855 98 T HA 0.153 4.490 4.350 -0.021 0.000 0.290 98 T C 0.128 174.738 174.700 -0.149 0.000 0.941 98 T CA -0.453 61.614 62.100 -0.056 0.000 1.030 98 T CB -0.342 68.522 68.868 -0.006 0.000 0.935 98 T HN 0.194 nan 8.240 nan 0.000 0.564 99 N N 4.227 122.846 118.700 -0.134 0.000 2.408 99 N HA 0.207 4.935 4.740 -0.021 0.000 0.257 99 N C -0.513 174.850 175.510 -0.245 0.000 1.064 99 N CA -0.292 52.664 53.050 -0.157 0.000 0.952 99 N CB 1.004 39.434 38.487 -0.095 0.000 1.093 99 N HN 0.428 nan 8.380 nan 0.000 0.490 100 I N 3.469 123.855 120.570 -0.307 0.000 2.382 100 I HA 0.364 4.522 4.170 -0.021 0.000 0.286 100 I C -2.323 173.621 176.117 -0.288 0.000 1.002 100 I CA -2.706 58.362 61.300 -0.385 0.000 1.135 100 I CB 1.157 38.827 38.000 -0.549 0.000 1.288 100 I HN 0.060 nan 8.210 nan 0.000 0.448 101 P HA 0.136 nan 4.420 nan 0.000 0.271 101 P C 1.323 178.369 177.300 -0.424 0.000 1.216 101 P CA -0.208 62.641 63.100 -0.418 0.000 0.771 101 P CB 1.111 32.409 31.700 -0.670 0.000 0.864 102 V N 3.091 122.809 119.914 -0.326 0.000 2.250 102 V HA -0.319 3.788 4.120 -0.021 0.000 0.250 102 V C 2.084 178.215 176.094 0.062 0.000 1.060 102 V CA 2.525 64.711 62.300 -0.190 0.000 1.030 102 V CB -1.919 29.677 31.823 -0.378 0.000 0.643 102 V HN 0.664 nan 8.190 nan 0.000 0.445 103 Y N 0.913 121.271 120.300 0.097 0.000 2.403 103 Y HA -0.094 4.442 4.550 -0.022 0.000 0.291 103 Y C 1.952 178.028 175.900 0.294 0.000 1.143 103 Y CA 1.659 59.867 58.100 0.180 0.000 1.257 103 Y CB -0.825 37.684 38.460 0.082 0.000 0.984 103 Y HN 0.330 nan 8.280 nan 0.000 0.550 104 N N -0.649 117.914 118.700 -0.228 0.000 2.236 104 N HA -0.010 4.718 4.740 -0.021 0.000 0.196 104 N C 1.106 176.715 175.510 0.165 0.000 1.114 104 N CA -0.053 53.013 53.050 0.026 0.000 0.859 104 N CB -0.541 37.809 38.487 -0.229 0.000 0.982 104 N HN 0.353 nan 8.380 nan 0.000 0.493 105 F N 0.705 120.665 119.950 0.016 0.000 2.095 105 F HA -0.075 4.441 4.527 -0.018 0.000 0.298 105 F C 1.810 177.691 175.800 0.134 0.000 1.104 105 F CA 1.239 59.188 58.000 -0.085 0.000 1.232 105 F CB -0.200 38.454 39.000 -0.577 0.000 0.987 105 F HN 0.089 nan 8.300 nan 0.000 0.475 106 L N -0.587 120.902 121.223 0.443 0.000 2.017 106 L HA -0.197 4.130 4.340 -0.021 0.000 0.208 106 L C 2.337 179.308 176.870 0.167 0.000 1.073 106 L CA 1.136 56.224 54.840 0.412 0.000 0.745 106 L CB -0.564 41.864 42.059 0.614 0.000 0.894 106 L HN 0.287 nan 8.230 nan 0.000 0.432 107 L N -1.013 120.347 121.223 0.228 0.000 2.046 107 L HA -0.239 4.088 4.340 -0.021 0.000 0.208 107 L C 2.105 179.012 176.870 0.063 0.000 1.077 107 L CA 1.851 56.763 54.840 0.119 0.000 0.747 107 L CB -0.908 41.313 42.059 0.271 0.000 0.896 107 L HN 0.470 nan 8.230 nan 0.000 0.432 108 W N -0.557 120.683 121.300 -0.100 0.000 2.321 108 W HA -0.242 4.406 4.660 -0.021 0.000 0.306 108 W C 2.252 178.678 176.519 -0.155 0.000 1.217 108 W CA 2.631 59.881 57.345 -0.159 0.000 1.257 108 W CB -0.471 28.857 29.460 -0.219 0.000 1.145 108 W HN -0.004 nan 8.180 nan 0.000 0.509 109 V N 1.137 120.921 119.914 -0.217 0.000 2.261 109 V HA -0.326 3.781 4.120 -0.021 0.000 0.246 109 V C 2.315 178.329 176.094 -0.133 0.000 1.047 109 V CA 2.186 64.337 62.300 -0.249 0.000 1.015 109 V CB -1.044 30.631 31.823 -0.248 0.000 0.642 109 V HN 0.244 nan 8.190 nan 0.000 0.446 110 L N -0.144 121.003 121.223 -0.127 0.000 2.179 110 L HA -0.012 4.315 4.340 -0.021 0.000 0.208 110 L C 2.610 179.424 176.870 -0.094 0.000 1.096 110 L CA 1.210 55.986 54.840 -0.106 0.000 0.779 110 L CB -0.714 41.257 42.059 -0.147 0.000 0.922 110 L HN 0.346 nan 8.230 nan 0.000 0.443 111 A N 0.330 123.054 122.820 -0.161 0.000 1.968 111 A HA -0.133 4.174 4.320 -0.021 0.000 0.217 111 A C 1.853 179.279 177.584 -0.264 0.000 1.169 111 A CA 1.687 53.627 52.037 -0.162 0.000 0.638 111 A CB -0.431 18.479 19.000 -0.149 0.000 0.812 111 A HN 0.482 nan 8.150 nan 0.000 0.446 112 N N -2.400 115.995 118.700 -0.507 0.000 2.414 112 N HA 0.269 4.996 4.740 -0.021 0.000 0.177 112 N C -0.677 174.311 175.510 -0.870 0.000 1.062 112 N CA 0.069 52.562 53.050 -0.927 0.000 0.890 112 N CB 0.450 37.947 38.487 -1.651 0.000 1.070 112 N HN 0.381 nan 8.380 nan 0.000 0.454 113 F N -0.698 119.209 119.950 -0.073 0.000 2.577 113 F HA 0.359 4.877 4.527 -0.015 0.000 0.318 113 F C 1.028 176.762 175.800 -0.110 0.000 1.065 113 F CA -1.164 56.797 58.000 -0.065 0.000 0.929 113 F CB 1.730 40.583 39.000 -0.246 0.000 1.237 113 F HN -0.161 nan 8.300 nan 0.000 0.468 114 S N -1.188 114.530 115.700 0.030 0.000 2.512 114 S HA 0.329 4.786 4.470 -0.021 0.000 0.216 114 S C 0.097 174.606 174.600 -0.153 0.000 1.006 114 S CA 0.387 58.440 58.200 -0.245 0.000 0.915 114 S CB -0.200 62.846 63.200 -0.256 0.000 0.824 114 S HN 0.680 nan 8.310 nan 0.000 0.497 115 S N -0.700 114.952 115.700 -0.081 0.000 2.596 115 S HA 0.587 5.044 4.470 -0.021 0.000 0.270 115 S C 0.545 175.073 174.600 -0.120 0.000 1.155 115 S CA -0.360 57.777 58.200 -0.104 0.000 0.827 115 S CB 1.063 64.211 63.200 -0.087 0.000 1.130 115 S HN -0.056 nan 8.310 nan 0.000 0.467 116 V N 1.546 121.382 119.914 -0.130 0.000 2.287 116 V HA -0.129 3.978 4.120 -0.021 0.000 0.248 116 V C 2.662 178.677 176.094 -0.132 0.000 1.053 116 V CA 2.237 64.456 62.300 -0.135 0.000 1.027 116 V CB -0.913 30.837 31.823 -0.122 0.000 0.646 116 V HN 0.898 nan 8.190 nan 0.000 0.447 117 E N -0.172 119.965 120.200 -0.104 0.000 2.085 117 E HA -0.266 4.071 4.350 -0.021 0.000 0.194 117 E C 2.201 178.734 176.600 -0.113 0.000 0.994 117 E CA 1.511 57.857 56.400 -0.089 0.000 0.801 117 E CB -0.224 29.439 29.700 -0.062 0.000 0.743 117 E HN 0.717 nan 8.360 nan 0.000 0.453 118 E N 0.241 120.369 120.200 -0.120 0.000 2.072 118 E HA -0.122 4.216 4.350 -0.021 0.000 0.191 118 E C 2.142 178.495 176.600 -0.411 0.000 0.985 118 E CA 0.892 57.208 56.400 -0.140 0.000 0.801 118 E CB 0.241 29.941 29.700 -0.001 0.000 0.750 118 E HN 0.003 nan 8.360 nan 0.000 0.452 119 V N 1.367 120.970 119.914 -0.518 0.000 2.343 119 V HA -0.271 3.836 4.120 -0.021 0.000 0.247 119 V C 2.227 178.075 176.094 -0.410 0.000 1.051 119 V CA 1.857 63.706 62.300 -0.751 0.000 1.036 119 V CB -0.417 31.121 31.823 -0.475 0.000 0.654 119 V HN 0.226 nan 8.190 nan 0.000 0.451 120 K N -0.210 120.051 120.400 -0.232 0.000 2.044 120 K HA -0.287 4.020 4.320 -0.021 0.000 0.210 120 K C 2.235 178.770 176.600 -0.108 0.000 1.049 120 K CA 2.089 58.299 56.287 -0.128 0.000 0.927 120 K CB -0.191 32.254 32.500 -0.091 0.000 0.713 120 K HN 0.401 nan 8.250 nan 0.000 0.443 121 E N 0.428 120.555 120.200 -0.121 0.000 2.072 121 E HA -0.126 4.212 4.350 -0.021 0.000 0.191 121 E C 1.722 178.291 176.600 -0.052 0.000 0.985 121 E CA 1.324 57.682 56.400 -0.071 0.000 0.801 121 E CB -0.060 29.607 29.700 -0.054 0.000 0.750 121 E HN 0.332 nan 8.360 nan 0.000 0.452 122 A N 0.059 122.811 122.820 -0.114 0.000 1.968 122 A HA -0.061 4.246 4.320 -0.021 0.000 0.217 122 A C 2.083 179.730 177.584 0.105 0.000 1.169 122 A CA 0.840 52.881 52.037 0.007 0.000 0.638 122 A CB -0.478 18.462 19.000 -0.100 0.000 0.812 122 A HN 0.310 nan 8.150 nan 0.000 0.446 123 L N -0.827 120.422 121.223 0.044 0.000 2.465 123 L HA -0.079 4.249 4.340 -0.021 0.000 0.224 123 L C 2.048 178.935 176.870 0.027 0.000 1.145 123 L CA 0.742 55.628 54.840 0.076 0.000 0.834 123 L CB -0.251 41.846 42.059 0.062 0.000 0.944 123 L HN 0.336 nan 8.230 nan 0.000 0.451 124 K N 1.212 121.618 120.400 0.010 0.000 2.442 124 K HA -0.055 4.252 4.320 -0.021 0.000 0.198 124 K C -0.338 176.267 176.600 0.007 0.000 1.044 124 K CA 0.573 56.860 56.287 -0.000 0.000 0.948 124 K CB -0.217 32.281 32.500 -0.004 0.000 0.762 124 K HN 0.626 nan 8.250 nan 0.000 0.472 125 N N -2.735 116.005 118.700 0.068 0.000 6.906 125 N HA -0.080 4.647 4.740 -0.021 0.000 0.088 125 N C -1.159 174.340 175.510 -0.018 0.000 1.481 125 N CA -0.302 52.777 53.050 0.049 0.000 1.917 125 N CB -0.254 38.254 38.487 0.035 0.000 1.035 125 N HN -0.033 nan 8.380 nan 0.000 1.042 126 A N 1.516 124.338 122.820 0.003 0.000 2.130 126 A HA -0.077 4.230 4.320 -0.021 0.000 0.327 126 A C 0.017 177.568 177.584 -0.054 0.000 0.816 126 A CA 1.453 53.480 52.037 -0.018 0.000 1.426 126 A CB -0.851 18.147 19.000 -0.004 0.000 0.643 126 A HN 0.793 nan 8.150 nan 0.000 0.265 127 N N 1.976 120.615 118.700 -0.103 0.000 2.875 127 N HA 0.305 5.033 4.740 -0.021 0.000 0.253 127 N C -0.528 174.911 175.510 -0.118 0.000 1.296 127 N CA -0.418 52.575 53.050 -0.094 0.000 0.816 127 N CB 0.586 39.005 38.487 -0.114 0.000 1.504 127 N HN 0.421 nan 8.380 nan 0.000 0.582 128 I N 2.173 122.720 120.570 -0.039 0.000 3.801 128 I HA 0.151 4.309 4.170 -0.021 0.000 0.338 128 I C 1.182 177.321 176.117 0.036 0.000 1.513 128 I CA -0.344 60.939 61.300 -0.029 0.000 1.197 128 I CB 0.297 38.367 38.000 0.116 0.000 1.300 128 I HN 0.289 nan 8.210 nan 0.000 0.433 129 V N 1.019 120.934 119.914 0.003 0.000 4.198 129 V HA -0.166 3.941 4.120 -0.021 0.000 0.293 129 V C 0.351 176.419 176.094 -0.043 0.000 0.997 129 V CA 1.073 63.394 62.300 0.035 0.000 1.053 129 V CB 0.668 32.487 31.823 -0.007 0.000 1.179 129 V HN 0.350 nan 8.190 nan 0.000 0.459 130 D N -0.479 119.918 120.400 -0.004 0.000 2.269 130 D HA 0.722 5.349 4.640 -0.021 0.000 0.244 130 D C -0.732 175.555 176.300 -0.022 0.000 0.992 130 D CA -0.011 53.976 54.000 -0.021 0.000 0.894 130 D CB 1.551 42.379 40.800 0.046 0.000 1.248 130 D HN 0.573 nan 8.370 nan 0.000 0.468 131 I N 1.657 122.227 120.570 -0.000 0.000 2.639 131 I HA 0.208 4.365 4.170 -0.021 0.000 0.293 131 I C -2.698 173.501 176.117 0.136 0.000 1.762 131 I CA -1.377 59.949 61.300 0.043 0.000 0.993 131 I CB 2.236 40.244 38.000 0.013 0.000 1.518 131 I HN 0.241 nan 8.210 nan 0.000 0.517 132 P HA 0.344 nan 4.420 nan 0.000 0.344 132 P C -0.020 177.239 177.300 -0.069 0.000 1.321 132 P CA -0.082 63.029 63.100 0.020 0.000 0.773 132 P CB 1.760 33.425 31.700 -0.057 0.000 1.723 133 I N -1.867 118.443 120.570 -0.433 0.000 3.888 133 I HA -0.036 4.121 4.170 -0.021 0.000 0.268 133 I C 1.650 177.519 176.117 -0.414 0.000 1.118 133 I CA 1.037 61.852 61.300 -0.807 0.000 1.352 133 I CB -0.108 37.047 38.000 -1.408 0.000 1.742 133 I HN 0.380 nan 8.210 nan 0.000 0.415 134 S N 1.487 116.994 115.700 -0.321 0.000 2.566 134 S HA 0.128 4.585 4.470 -0.021 0.000 0.166 134 S C 1.347 175.882 174.600 -0.108 0.000 0.811 134 S CA 0.820 58.923 58.200 -0.161 0.000 0.940 134 S CB 0.015 63.159 63.200 -0.094 0.000 0.768 134 S HN 0.571 nan 8.310 nan 0.000 0.534 135 E N 0.119 120.265 120.200 -0.090 0.000 2.583 135 E HA 0.337 4.675 4.350 -0.021 0.000 0.204 135 E C 0.382 176.947 176.600 -0.058 0.000 0.860 135 E CA -0.182 56.184 56.400 -0.058 0.000 1.473 135 E CB -0.012 29.670 29.700 -0.031 0.000 1.469 135 E HN 0.419 nan 8.360 nan 0.000 0.788 136 N N 0.376 119.034 118.700 -0.069 0.000 2.876 136 N HA 0.427 5.154 4.740 -0.021 0.000 0.241 136 N C -1.015 174.436 175.510 -0.098 0.000 1.564 136 N CA -0.061 52.952 53.050 -0.062 0.000 0.976 136 N CB 0.743 39.210 38.487 -0.034 0.000 2.134 136 N HN 0.019 nan 8.380 nan 0.000 0.378 137 I N -0.308 120.213 120.570 -0.082 0.000 8.811 137 I HA -0.126 4.032 4.170 -0.021 0.000 0.126 137 I C -2.681 173.389 176.117 -0.078 0.000 1.861 137 I CA -0.683 60.553 61.300 -0.107 0.000 2.041 137 I CB -1.561 36.287 38.000 -0.254 0.000 3.897 137 I HN 0.446 nan 8.210 nan 0.000 0.170 138 P HA 0.245 nan 4.420 nan 0.000 0.256 138 P C 0.133 177.440 177.300 0.011 0.000 1.689 138 P CA -0.078 63.014 63.100 -0.013 0.000 1.124 138 P CB 0.006 31.700 31.700 -0.010 0.000 1.766 139 N N 1.799 120.510 118.700 0.019 0.000 2.411 139 N HA -0.006 4.721 4.740 -0.021 0.000 0.282 139 N C 1.177 176.759 175.510 0.119 0.000 1.322 139 N CA 0.020 53.100 53.050 0.049 0.000 0.943 139 N CB 0.496 39.004 38.487 0.035 0.000 1.266 139 N HN 0.414 nan 8.380 nan 0.000 0.486 140 T N 0.851 115.493 114.554 0.146 0.000 3.976 140 T HA 0.230 4.567 4.350 -0.021 0.000 0.393 140 T C 0.639 175.664 174.700 0.542 0.000 1.208 140 T CA -0.019 62.229 62.100 0.246 0.000 0.970 140 T CB 0.598 69.567 68.868 0.168 0.000 1.759 140 T HN 0.383 nan 8.240 nan 0.000 0.527 141 T N -1.289 113.547 114.554 0.470 0.000 2.865 141 T HA 0.756 5.093 4.350 -0.021 0.000 0.294 141 T C -0.937 173.997 174.700 0.390 0.000 1.119 141 T CA -0.988 61.508 62.100 0.660 0.000 1.007 141 T CB 1.391 70.390 68.868 0.217 0.000 1.225 141 T HN 0.748 nan 8.240 nan 0.000 0.515 142 L N 1.562 123.009 121.223 0.373 0.000 2.643 142 L HA 0.374 4.701 4.340 -0.021 0.000 0.256 142 L C -1.419 175.410 176.870 -0.068 0.000 0.931 142 L CA -0.955 53.875 54.840 -0.017 0.000 0.895 142 L CB 2.301 43.979 42.059 -0.634 0.000 1.430 142 L HN 1.027 nan 8.230 nan 0.000 0.419 143 H N 1.169 120.011 119.070 -0.380 0.000 2.581 143 H HA 0.278 4.822 4.556 -0.021 0.000 0.308 143 H C -1.259 173.852 175.328 -0.360 0.000 1.040 143 H CA -0.728 54.964 56.048 -0.594 0.000 1.231 143 H CB 0.580 29.544 29.762 -1.329 0.000 1.396 143 H HN 0.407 nan 8.280 nan 0.000 0.467 144 W N 3.958 125.139 121.300 -0.197 0.000 2.283 144 W HA 0.148 4.796 4.660 -0.019 0.000 0.341 144 W C 0.821 177.305 176.519 -0.059 0.000 1.206 144 W CA -0.546 56.739 57.345 -0.100 0.000 1.294 144 W CB 1.954 31.390 29.460 -0.040 0.000 1.154 144 W HN 0.662 nan 8.180 nan 0.000 0.613 145 M N 1.798 121.568 119.600 0.282 0.000 2.940 145 M HA 0.350 4.817 4.480 -0.021 0.000 0.162 145 M C -0.429 175.954 176.300 0.137 0.000 1.557 145 M CA 0.741 56.114 55.300 0.123 0.000 1.498 145 M CB 0.634 33.286 32.600 0.085 0.000 0.812 145 M HN 0.309 nan 8.290 nan 0.000 0.520 146 I N 0.310 120.923 120.570 0.072 0.000 7.607 146 I HA -0.172 3.985 4.170 -0.021 0.000 0.300 146 I C -1.106 174.815 176.117 -0.327 0.000 1.843 146 I CA -0.221 61.019 61.300 -0.100 0.000 2.037 146 I CB -1.020 36.993 38.000 0.023 0.000 3.682 146 I HN 0.546 nan 8.210 nan 0.000 0.169 147 S N 2.956 118.298 115.700 -0.597 0.000 2.579 147 S HA 0.870 5.327 4.470 -0.021 0.000 0.272 147 S C -1.513 172.854 174.600 -0.389 0.000 1.141 147 S CA -0.079 57.801 58.200 -0.532 0.000 0.843 147 S CB 1.954 64.682 63.200 -0.786 0.000 1.122 147 S HN 0.839 nan 8.310 nan 0.000 0.468 148 D N 0.581 120.822 120.400 -0.266 0.000 2.798 148 D HA 0.291 4.919 4.640 -0.021 0.000 0.308 148 D C 1.174 177.319 176.300 -0.258 0.000 1.187 148 D CA -0.554 53.318 54.000 -0.214 0.000 1.033 148 D CB -0.425 40.266 40.800 -0.183 0.000 1.445 148 D HN 0.508 nan 8.370 nan 0.000 0.550 149 I N -2.265 118.163 120.570 -0.235 0.000 2.916 149 I HA -0.015 4.142 4.170 -0.021 0.000 0.267 149 I C 1.420 177.224 176.117 -0.520 0.000 1.263 149 I CA 1.337 62.448 61.300 -0.315 0.000 1.471 149 I CB -0.824 37.110 38.000 -0.111 0.000 1.089 149 I HN 0.444 nan 8.210 nan 0.000 0.468 150 T N -2.076 112.257 114.554 -0.368 0.000 3.085 150 T HA 0.307 4.645 4.350 -0.021 0.000 0.263 150 T C 1.672 176.182 174.700 -0.317 0.000 1.127 150 T CA 0.619 62.555 62.100 -0.273 0.000 1.103 150 T CB 0.012 68.794 68.868 -0.143 0.000 0.921 150 T HN 0.723 nan 8.240 nan 0.000 0.510 151 G N 1.124 109.633 108.800 -0.485 0.000 2.175 151 G HA2 -0.195 3.753 3.960 -0.021 0.000 0.244 151 G HA3 -0.195 3.753 3.960 -0.021 0.000 0.244 151 G C 0.018 174.880 174.900 -0.063 0.000 0.982 151 G CA -0.104 44.877 45.100 -0.199 0.000 0.641 151 G HN 0.587 nan 8.290 nan 0.000 0.527 152 K N 0.993 121.331 120.400 -0.103 0.000 2.174 152 K HA 0.686 4.993 4.320 -0.021 0.000 0.275 152 K C -0.205 176.344 176.600 -0.085 0.000 1.015 152 K CA -0.127 56.123 56.287 -0.062 0.000 0.933 152 K CB 1.660 34.125 32.500 -0.058 0.000 1.025 152 K HN 0.190 nan 8.250 nan 0.000 0.463 153 S N 1.934 117.604 115.700 -0.051 0.000 2.542 153 S HA 0.659 5.116 4.470 -0.021 0.000 0.293 153 S C -0.061 174.512 174.600 -0.045 0.000 1.089 153 S CA -0.923 57.233 58.200 -0.073 0.000 0.961 153 S CB 1.277 64.454 63.200 -0.039 0.000 1.062 153 S HN 0.601 nan 8.310 nan 0.000 0.483 154 I N -1.272 119.264 120.570 -0.056 0.000 3.002 154 I HA 0.894 5.051 4.170 -0.021 0.000 0.310 154 I C -1.285 174.809 176.117 -0.039 0.000 1.087 154 I CA -1.218 60.063 61.300 -0.032 0.000 1.017 154 I CB 1.792 39.785 38.000 -0.011 0.000 1.226 154 I HN 0.296 nan 8.210 nan 0.000 0.443 155 V N 4.005 123.884 119.914 -0.057 0.000 2.540 155 V HA 0.478 4.586 4.120 -0.021 0.000 0.302 155 V C -0.286 175.888 176.094 0.133 0.000 1.035 155 V CA -0.635 61.636 62.300 -0.048 0.000 0.873 155 V CB 1.942 33.504 31.823 -0.436 0.000 0.992 155 V HN 0.562 nan 8.190 nan 0.000 0.428 156 V N 4.523 124.557 119.914 0.201 0.000 2.409 156 V HA 0.544 4.651 4.120 -0.021 0.000 0.291 156 V C -0.357 175.853 176.094 0.193 0.000 1.020 156 V CA -0.488 61.937 62.300 0.209 0.000 0.848 156 V CB 1.563 33.544 31.823 0.265 0.000 0.990 156 V HN 0.961 nan 8.190 nan 0.000 0.430 157 E N 3.411 123.705 120.200 0.157 0.000 2.260 157 E HA 0.371 4.709 4.350 -0.021 0.000 0.266 157 E C -1.067 175.649 176.600 0.193 0.000 0.887 157 E CA -0.568 55.923 56.400 0.151 0.000 0.777 157 E CB 2.727 32.535 29.700 0.181 0.000 1.205 157 E HN 0.682 nan 8.360 nan 0.000 0.414 158 Q N 2.710 122.643 119.800 0.222 0.000 2.331 158 Q HA 0.259 4.586 4.340 -0.021 0.000 0.257 158 Q C -0.451 175.661 176.000 0.186 0.000 0.957 158 Q CA -0.283 55.624 55.803 0.173 0.000 0.923 158 Q CB 0.895 29.728 28.738 0.159 0.000 1.212 158 Q HN 0.650 nan 8.270 nan 0.000 0.443 159 T N -0.160 114.491 114.554 0.161 0.000 2.889 159 T HA 0.296 4.633 4.350 -0.021 0.000 0.278 159 T C 0.954 175.700 174.700 0.076 0.000 0.995 159 T CA -0.456 61.727 62.100 0.139 0.000 0.966 159 T CB 0.933 69.903 68.868 0.170 0.000 1.237 159 T HN 0.717 nan 8.240 nan 0.000 0.591 160 K N 0.295 120.729 120.400 0.058 0.000 2.152 160 K HA -0.176 4.132 4.320 -0.021 0.000 0.206 160 K C 1.778 178.402 176.600 0.041 0.000 1.048 160 K CA 1.850 58.159 56.287 0.037 0.000 0.933 160 K CB -0.345 32.170 32.500 0.026 0.000 0.721 160 K HN 0.846 nan 8.250 nan 0.000 0.447 161 E N 1.736 121.967 120.200 0.051 0.000 2.075 161 E HA -0.022 4.315 4.350 -0.021 0.000 0.190 161 E C 0.393 177.016 176.600 0.037 0.000 0.969 161 E CA 0.334 56.760 56.400 0.043 0.000 0.815 161 E CB -0.059 29.669 29.700 0.046 0.000 0.776 161 E HN 0.427 nan 8.360 nan 0.000 0.457 162 K N -0.283 120.143 120.400 0.044 0.000 2.615 162 K HA 0.407 4.714 4.320 -0.021 0.000 0.291 162 K C -1.583 175.037 176.600 0.033 0.000 1.017 162 K CA -0.981 55.323 56.287 0.029 0.000 0.882 162 K CB 1.151 33.658 32.500 0.012 0.000 1.522 162 K HN 0.005 nan 8.250 nan 0.000 0.412 163 L N 2.085 123.316 121.223 0.013 0.000 2.295 163 L HA 0.331 4.658 4.340 -0.021 0.000 0.288 163 L C -1.276 175.568 176.870 -0.044 0.000 1.079 163 L CA 0.238 55.082 54.840 0.006 0.000 0.830 163 L CB -0.356 41.701 42.059 -0.003 0.000 1.200 163 L HN 0.636 nan 8.230 nan 0.000 0.438 164 N N 3.392 122.053 118.700 -0.066 0.000 2.455 164 N HA 0.490 5.217 4.740 -0.021 0.000 0.280 164 N C -1.241 174.076 175.510 -0.322 0.000 1.055 164 N CA -0.575 52.312 53.050 -0.271 0.000 0.961 164 N CB 1.677 39.948 38.487 -0.361 0.000 1.121 164 N HN 0.336 nan 8.380 nan 0.000 0.476 165 V N 3.491 123.161 119.914 -0.406 0.000 2.376 165 V HA 0.382 4.489 4.120 -0.021 0.000 0.287 165 V C -0.899 174.999 176.094 -0.326 0.000 1.015 165 V CA -0.665 61.485 62.300 -0.249 0.000 0.834 165 V CB -0.113 31.646 31.823 -0.106 0.000 1.001 165 V HN 0.522 nan 8.190 nan 0.000 0.428 166 F N 1.775 121.734 119.950 0.015 0.000 2.421 166 F HA 0.481 4.996 4.527 -0.021 0.000 0.337 166 F C 0.715 176.511 175.800 -0.007 0.000 1.105 166 F CA -0.845 57.183 58.000 0.046 0.000 1.049 166 F CB 0.921 39.994 39.000 0.121 0.000 1.139 166 F HN 0.382 nan 8.300 nan 0.000 0.479 167 D N 1.868 122.407 120.400 0.232 0.000 2.417 167 D HA -0.019 4.608 4.640 -0.021 0.000 0.250 167 D C -0.202 176.226 176.300 0.212 0.000 1.166 167 D CA 0.249 54.343 54.000 0.156 0.000 0.881 167 D CB 0.509 41.389 40.800 0.135 0.000 1.164 167 D HN 0.307 nan 8.370 nan 0.000 0.467 168 N N 2.157 120.927 118.700 0.116 0.000 2.589 168 N HA 0.097 4.824 4.740 -0.021 0.000 0.232 168 N C -0.290 175.326 175.510 0.177 0.000 1.015 168 N CA -0.271 52.880 53.050 0.167 0.000 0.931 168 N CB 0.030 38.509 38.487 -0.014 0.000 1.150 168 N HN 0.231 nan 8.380 nan 0.000 0.512 169 N N 2.799 121.630 118.700 0.218 0.000 2.280 169 N HA 0.127 4.855 4.740 -0.021 0.000 0.192 169 N C 1.040 176.616 175.510 0.110 0.000 1.109 169 N CA -0.040 53.091 53.050 0.134 0.000 0.855 169 N CB 0.642 39.196 38.487 0.111 0.000 0.974 169 N HN 0.499 nan 8.380 nan 0.000 0.482 170 I N -1.035 119.630 120.570 0.158 0.000 2.731 170 I HA 0.200 4.357 4.170 -0.021 0.000 0.260 170 I C 1.700 177.824 176.117 0.012 0.000 1.138 170 I CA 0.798 62.140 61.300 0.071 0.000 1.461 170 I CB -1.185 36.883 38.000 0.112 0.000 1.128 170 I HN 0.183 nan 8.210 nan 0.000 0.438 171 G N 1.943 110.781 108.800 0.062 0.000 2.141 171 G HA2 -0.167 3.780 3.960 -0.021 0.000 0.242 171 G HA3 -0.167 3.780 3.960 -0.021 0.000 0.242 171 G C 0.316 175.215 174.900 -0.002 0.000 0.982 171 G CA 0.353 45.477 45.100 0.040 0.000 0.662 171 G HN 0.535 nan 8.290 nan 0.000 0.527 172 V N -3.094 116.788 119.914 -0.054 0.000 3.130 172 V HA 0.982 5.089 4.120 -0.021 0.000 0.310 172 V C -0.720 175.324 176.094 -0.084 0.000 1.158 172 V CA -1.249 60.946 62.300 -0.174 0.000 1.029 172 V CB 2.299 33.858 31.823 -0.440 0.000 1.057 172 V HN 1.149 nan 8.190 nan 0.000 0.436 173 L N 1.662 122.847 121.223 -0.063 0.000 2.506 173 L HA 0.886 5.213 4.340 -0.021 0.000 0.257 173 L C 0.250 177.209 176.870 0.147 0.000 0.964 173 L CA 0.957 55.897 54.840 0.167 0.000 0.836 173 L CB 2.246 44.401 42.059 0.161 0.000 1.384 173 L HN 1.301 nan 8.230 nan 0.000 0.410 174 T N 0.207 114.947 114.554 0.311 0.000 1.594 174 T HA 0.610 4.948 4.350 -0.021 0.000 0.179 174 T C 0.223 175.144 174.700 0.369 0.000 0.686 174 T CA 0.048 62.294 62.100 0.245 0.000 1.183 174 T CB 0.385 69.359 68.868 0.176 0.000 3.378 174 T HN 0.589 nan 8.240 nan 0.000 0.412 175 N N 0.070 118.859 118.700 0.148 0.000 3.492 175 N HA 0.571 5.298 4.740 -0.021 0.000 0.352 175 N C -0.957 174.590 175.510 0.062 0.000 1.517 175 N CA -0.837 52.195 53.050 -0.030 0.000 0.629 175 N CB 0.502 39.047 38.487 0.097 0.000 2.162 175 N HN 0.458 nan 8.380 nan 0.000 0.598 176 S N 1.687 117.459 115.700 0.119 0.000 2.576 176 S HA 0.263 4.721 4.470 -0.021 0.000 0.276 176 S C -2.126 172.517 174.600 0.071 0.000 1.339 176 S CA -0.713 57.571 58.200 0.140 0.000 1.039 176 S CB 0.631 63.810 63.200 -0.035 0.000 0.902 176 S HN 0.304 nan 8.310 nan 0.000 0.516 177 P HA 0.221 nan 4.420 nan 0.000 0.333 177 P C 0.010 177.307 177.300 -0.005 0.000 1.315 177 P CA -0.526 62.373 63.100 -0.335 0.000 0.746 177 P CB -0.458 30.643 31.700 -0.998 0.000 1.575 178 T N -3.195 111.281 114.554 -0.131 0.000 2.855 178 T HA 0.002 4.340 4.350 -0.021 0.000 0.314 178 T C 0.981 175.770 174.700 0.148 0.000 1.077 178 T CA -0.150 62.061 62.100 0.185 0.000 1.095 178 T CB -0.393 68.537 68.868 0.103 0.000 0.987 178 T HN 0.202 nan 8.240 nan 0.000 0.546 179 F N 2.070 121.961 119.950 -0.099 0.000 2.126 179 F HA -0.118 4.397 4.527 -0.020 0.000 0.299 179 F C 2.281 177.876 175.800 -0.342 0.000 1.096 179 F CA 2.258 60.110 58.000 -0.247 0.000 1.255 179 F CB -0.509 38.168 39.000 -0.537 0.000 0.997 179 F HN 0.823 nan 8.300 nan 0.000 0.479 180 D N -1.224 118.873 120.400 -0.505 0.000 2.178 180 D HA -0.319 4.308 4.640 -0.021 0.000 0.201 180 D C 2.192 178.325 176.300 -0.278 0.000 0.980 180 D CA 1.288 55.063 54.000 -0.374 0.000 0.842 180 D CB -1.608 39.110 40.800 -0.137 0.000 0.948 180 D HN 0.580 nan 8.370 nan 0.000 0.472 181 W N 1.643 122.706 121.300 -0.395 0.000 2.355 181 W HA -0.176 4.471 4.660 -0.021 0.000 0.309 181 W C 2.550 178.761 176.519 -0.513 0.000 1.206 181 W CA 1.831 58.918 57.345 -0.430 0.000 1.284 181 W CB -0.232 28.925 29.460 -0.504 0.000 1.145 181 W HN -0.004 nan 8.180 nan 0.000 0.502 182 H N -0.822 118.115 119.070 -0.221 0.000 2.387 182 H HA -0.139 4.404 4.556 -0.021 0.000 0.299 182 H C 2.251 177.155 175.328 -0.706 0.000 1.090 182 H CA 2.047 57.710 56.048 -0.643 0.000 1.332 182 H CB -0.860 27.974 29.762 -1.547 0.000 1.386 182 H HN 0.116 nan 8.280 nan 0.000 0.516 183 V N 1.172 120.746 119.914 -0.565 0.000 2.343 183 V HA -0.215 3.892 4.120 -0.021 0.000 0.247 183 V C 2.827 178.755 176.094 -0.277 0.000 1.051 183 V CA 1.511 63.576 62.300 -0.390 0.000 1.036 183 V CB -0.959 30.582 31.823 -0.470 0.000 0.654 183 V HN 0.442 nan 8.190 nan 0.000 0.451 184 A N 0.369 122.977 122.820 -0.354 0.000 1.969 184 A HA -0.235 4.073 4.320 -0.021 0.000 0.218 184 A C 2.063 179.426 177.584 -0.369 0.000 1.169 184 A CA 2.003 53.841 52.037 -0.332 0.000 0.635 184 A CB -0.775 17.999 19.000 -0.376 0.000 0.810 184 A HN 0.575 nan 8.150 nan 0.000 0.445 185 N N 0.184 118.563 118.700 -0.534 0.000 2.244 185 N HA -0.065 4.662 4.740 -0.021 0.000 0.183 185 N C 1.450 176.949 175.510 -0.018 0.000 1.016 185 N CA 1.126 53.908 53.050 -0.447 0.000 0.866 185 N CB -0.471 37.592 38.487 -0.707 0.000 0.980 185 N HN 0.495 nan 8.380 nan 0.000 0.430 186 L N 0.154 121.402 121.223 0.042 0.000 2.127 186 L HA -0.166 4.161 4.340 -0.021 0.000 0.211 186 L C 1.583 178.608 176.870 0.259 0.000 1.089 186 L CA 0.806 55.799 54.840 0.254 0.000 0.757 186 L CB -0.504 41.635 42.059 0.134 0.000 0.899 186 L HN 0.234 nan 8.230 nan 0.000 0.434 187 N N -0.412 118.326 118.700 0.063 0.000 2.364 187 N HA -0.172 4.555 4.740 -0.021 0.000 0.183 187 N C 1.797 177.289 175.510 -0.029 0.000 1.022 187 N CA 0.799 53.859 53.050 0.017 0.000 0.883 187 N CB -0.161 38.291 38.487 -0.058 0.000 0.965 187 N HN 0.371 nan 8.380 nan 0.000 0.438 188 Q N -0.322 119.415 119.800 -0.105 0.000 2.364 188 Q HA -0.048 4.280 4.340 -0.021 0.000 0.207 188 Q C 0.411 176.109 176.000 -0.504 0.000 0.970 188 Q CA 0.905 56.495 55.803 -0.355 0.000 0.888 188 Q CB -0.072 28.332 28.738 -0.555 0.000 0.951 188 Q HN 0.574 nan 8.270 nan 0.000 0.469 189 Y N -0.679 119.626 120.300 0.008 0.000 2.681 189 Y HA 0.074 4.611 4.550 -0.021 0.000 0.267 189 Y C 1.688 177.550 175.900 -0.063 0.000 1.166 189 Y CA -0.361 57.694 58.100 -0.074 0.000 1.209 189 Y CB 0.140 38.509 38.460 -0.153 0.000 1.161 189 Y HN -0.089 nan 8.280 nan 0.000 0.534 190 V N -2.861 117.110 119.914 0.095 0.000 2.867 190 V HA -0.087 4.020 4.120 -0.021 0.000 0.260 190 V C 1.903 177.997 176.094 0.000 0.000 1.099 190 V CA 2.020 64.372 62.300 0.087 0.000 1.122 190 V CB -0.881 30.974 31.823 0.053 0.000 0.708 190 V HN 0.422 nan 8.190 nan 0.000 0.490 191 G N 0.067 108.839 108.800 -0.047 0.000 2.813 191 G HA2 0.198 4.145 3.960 -0.021 0.000 0.209 191 G HA3 0.198 4.145 3.960 -0.021 0.000 0.209 191 G C 0.601 175.438 174.900 -0.106 0.000 1.150 191 G CA -0.315 44.744 45.100 -0.069 0.000 0.785 191 G HN 0.521 nan 8.290 nan 0.000 0.535 192 L N 0.557 121.678 121.223 -0.169 0.000 2.456 192 L HA 0.356 4.683 4.340 -0.021 0.000 0.272 192 L C 0.487 177.177 176.870 -0.300 0.000 1.189 192 L CA 0.072 54.756 54.840 -0.259 0.000 0.846 192 L CB 0.669 42.441 42.059 -0.479 0.000 1.111 192 L HN 0.063 nan 8.230 nan 0.000 0.475 193 R N 1.692 122.032 120.500 -0.266 0.000 2.575 193 R HA 0.241 4.569 4.340 -0.021 0.000 0.293 193 R C -0.454 175.730 176.300 -0.192 0.000 0.983 193 R CA -0.687 55.245 56.100 -0.279 0.000 0.887 193 R CB 1.530 31.755 30.300 -0.124 0.000 1.184 193 R HN 0.390 nan 8.270 nan 0.000 0.445 194 Y N -0.332 119.978 120.300 0.018 0.000 2.457 194 Y HA 0.052 4.589 4.550 -0.021 0.000 0.292 194 Y C 0.566 176.472 175.900 0.010 0.000 1.125 194 Y CA 0.039 58.149 58.100 0.016 0.000 1.254 194 Y CB -0.043 38.436 38.460 0.032 0.000 1.012 194 Y HN 0.327 nan 8.280 nan 0.000 0.555 195 N N 1.449 120.217 118.700 0.114 0.000 2.518 195 N HA 0.070 4.798 4.740 -0.021 0.000 0.283 195 N C -0.126 175.410 175.510 0.043 0.000 1.119 195 N CA -0.416 52.677 53.050 0.072 0.000 0.983 195 N CB 0.741 39.259 38.487 0.052 0.000 1.139 195 N HN 0.108 nan 8.380 nan 0.000 0.465 196 Q N 0.879 120.702 119.800 0.040 0.000 2.286 196 Q HA 0.095 4.423 4.340 -0.021 0.000 0.290 196 Q C -1.098 174.919 176.000 0.027 0.000 1.049 196 Q CA 0.161 55.981 55.803 0.030 0.000 0.923 196 Q CB 0.405 29.159 28.738 0.026 0.000 1.183 196 Q HN 0.341 nan 8.270 nan 0.000 0.383 197 V N 8.827 128.758 119.914 0.028 0.000 2.304 197 V HA 0.228 4.335 4.120 -0.021 0.000 0.269 197 V C -1.705 174.415 176.094 0.043 0.000 1.036 197 V CA -1.148 61.175 62.300 0.039 0.000 0.840 197 V CB 0.983 32.837 31.823 0.051 0.000 1.036 197 V HN 0.908 nan 8.190 nan 0.000 0.466 198 P HA 0.033 nan 4.420 nan 0.000 0.221 198 P C 0.272 177.601 177.300 0.048 0.000 1.155 198 P CA 0.754 63.875 63.100 0.035 0.000 0.812 198 P CB 0.557 32.272 31.700 0.025 0.000 0.801 199 E N -1.633 118.606 120.200 0.065 0.000 2.433 199 E HA 0.522 4.860 4.350 -0.021 0.000 0.278 199 E C -1.813 174.880 176.600 0.155 0.000 0.976 199 E CA -1.018 55.435 56.400 0.088 0.000 0.793 199 E CB 1.500 31.229 29.700 0.047 0.000 1.311 199 E HN -0.086 nan 8.360 nan 0.000 0.460 200 F N 1.166 121.111 119.950 -0.007 0.000 2.630 200 F HA 0.345 4.859 4.527 -0.021 0.000 0.325 200 F C -1.114 174.682 175.800 -0.007 0.000 1.184 200 F CA -0.739 57.256 58.000 -0.008 0.000 1.011 200 F CB 1.954 40.949 39.000 -0.010 0.000 1.268 200 F HN 0.479 nan 8.300 nan 0.000 0.480 201 K N 6.753 127.042 120.400 -0.184 0.000 2.250 201 K HA 0.320 4.627 4.320 -0.021 0.000 0.285 201 K C -0.873 175.739 176.600 0.021 0.000 1.097 201 K CA -0.465 55.783 56.287 -0.064 0.000 0.913 201 K CB 0.533 32.959 32.500 -0.124 0.000 1.179 201 K HN 0.730 nan 8.250 nan 0.000 0.462 202 L N 6.140 127.497 121.223 0.223 0.000 2.466 202 L HA 0.219 4.547 4.340 -0.021 0.000 0.248 202 L C 0.707 177.645 176.870 0.113 0.000 1.240 202 L CA 0.826 55.821 54.840 0.258 0.000 1.180 202 L CB -0.136 42.070 42.059 0.244 0.000 1.413 202 L HN 1.022 nan 8.230 nan 0.000 0.406 203 G N 1.768 110.606 108.800 0.064 0.000 2.677 203 G HA2 -0.413 3.535 3.960 -0.021 0.000 0.321 203 G HA3 -0.413 3.535 3.960 -0.021 0.000 0.321 203 G C 0.793 175.707 174.900 0.024 0.000 1.181 203 G CA 0.502 45.621 45.100 0.032 0.000 0.965 203 G HN 0.450 nan 8.290 nan 0.000 0.548 204 D N 1.415 121.830 120.400 0.025 0.000 2.340 204 D HA 0.193 4.820 4.640 -0.021 0.000 0.220 204 D C 1.202 177.516 176.300 0.024 0.000 1.039 204 D CA 0.991 55.002 54.000 0.019 0.000 0.866 204 D CB 0.459 41.267 40.800 0.014 0.000 0.913 204 D HN 0.416 nan 8.370 nan 0.000 0.523 205 Q N 0.392 120.215 119.800 0.037 0.000 2.322 205 Q HA 0.279 4.607 4.340 -0.021 0.000 0.265 205 Q C -1.041 174.994 176.000 0.058 0.000 0.985 205 Q CA -0.412 55.416 55.803 0.042 0.000 0.849 205 Q CB 1.361 30.125 28.738 0.042 0.000 1.274 205 Q HN -0.301 nan 8.270 nan 0.000 0.449 206 S N 4.584 120.311 115.700 0.046 0.000 2.448 206 S HA 0.397 4.854 4.470 -0.021 0.000 0.279 206 S C -0.465 174.174 174.600 0.065 0.000 1.195 206 S CA -0.486 57.746 58.200 0.053 0.000 1.051 206 S CB 0.081 63.301 63.200 0.033 0.000 0.948 206 S HN 0.577 nan 8.310 nan 0.000 0.493 207 L N 4.289 125.574 121.223 0.104 0.000 2.272 207 L HA 0.499 4.826 4.340 -0.021 0.000 0.289 207 L C 0.332 177.254 176.870 0.087 0.000 1.032 207 L CA -0.551 54.345 54.840 0.093 0.000 0.810 207 L CB 1.224 43.352 42.059 0.114 0.000 1.205 207 L HN 0.599 nan 8.230 nan 0.000 0.422 208 T N -0.215 114.370 114.554 0.051 0.000 2.841 208 T HA 0.677 5.014 4.350 -0.021 0.000 0.283 208 T C 0.000 174.718 174.700 0.029 0.000 1.000 208 T CA -0.827 61.298 62.100 0.042 0.000 0.977 208 T CB 1.947 70.833 68.868 0.030 0.000 0.979 208 T HN 0.621 nan 8.240 nan 0.000 0.446 209 A N 3.078 125.916 122.820 0.030 0.000 2.546 209 A HA 0.362 4.669 4.320 -0.021 0.000 0.243 209 A C 1.308 178.899 177.584 0.012 0.000 1.063 209 A CA -0.399 51.650 52.037 0.019 0.000 0.757 209 A CB -0.414 18.599 19.000 0.021 0.000 0.991 209 A HN 0.974 nan 8.150 nan 0.000 0.503 210 L N 2.367 123.593 121.223 0.006 0.000 2.240 210 L HA 0.211 4.539 4.340 -0.021 0.000 0.211 210 L C 1.413 178.286 176.870 0.005 0.000 1.106 210 L CA 1.047 55.890 54.840 0.004 0.000 0.793 210 L CB -0.421 41.638 42.059 0.001 0.000 0.927 210 L HN 0.850 nan 8.230 nan 0.000 0.446 211 G N -2.139 106.664 108.800 0.005 0.000 2.600 211 G HA2 0.336 4.283 3.960 -0.021 0.000 0.293 211 G HA3 0.336 4.283 3.960 -0.021 0.000 0.293 211 G C -1.536 173.368 174.900 0.007 0.000 1.408 211 G CA -0.640 44.463 45.100 0.005 0.000 0.782 211 G HN -0.264 nan 8.290 nan 0.000 0.482 212 Q N -0.545 119.260 119.800 0.007 0.000 2.392 212 Q HA 0.450 4.777 4.340 -0.021 0.000 0.262 212 Q C 1.089 177.095 176.000 0.010 0.000 1.003 212 Q CA 1.264 57.072 55.803 0.010 0.000 0.888 212 Q CB 1.136 29.879 28.738 0.009 0.000 1.260 212 Q HN 1.956 nan 8.270 nan 0.000 0.435 213 G N 0.642 109.451 108.800 0.015 0.000 2.168 213 G HA2 -0.287 3.660 3.960 -0.021 0.000 0.197 213 G HA3 -0.287 3.660 3.960 -0.021 0.000 0.197 213 G C 0.772 175.677 174.900 0.009 0.000 0.997 213 G CA 0.514 45.623 45.100 0.016 0.000 0.658 213 G HN 0.634 nan 8.290 nan 0.000 0.513 214 T N -1.749 112.810 114.554 0.007 0.000 2.929 214 T HA 0.161 4.498 4.350 -0.021 0.000 0.271 214 T C 2.385 177.081 174.700 -0.007 0.000 1.085 214 T CA 1.769 63.868 62.100 -0.001 0.000 1.125 214 T CB -0.265 68.606 68.868 0.004 0.000 0.874 214 T HN 1.180 nan 8.240 nan 0.000 0.494 215 G N 1.058 109.857 108.800 -0.002 0.000 2.484 215 G HA2 0.109 4.057 3.960 -0.021 0.000 0.218 215 G HA3 0.109 4.057 3.960 -0.021 0.000 0.218 215 G C 1.267 176.140 174.900 -0.045 0.000 1.130 215 G CA 0.176 45.264 45.100 -0.020 0.000 0.784 215 G HN 0.559 nan 8.290 nan 0.000 0.543 216 L N 1.146 122.353 121.223 -0.028 0.000 2.667 216 L HA 0.237 4.564 4.340 -0.021 0.000 0.232 216 L C 0.375 177.219 176.870 -0.044 0.000 1.138 216 L CA -0.472 54.340 54.840 -0.046 0.000 0.921 216 L CB 0.701 42.753 42.059 -0.011 0.000 1.180 216 L HN -0.117 nan 8.230 nan 0.000 0.487 217 V N 1.244 121.138 119.914 -0.034 0.000 2.557 217 V HA 0.141 4.249 4.120 -0.021 0.000 0.301 217 V C 1.358 177.437 176.094 -0.024 0.000 1.026 217 V CA 1.463 63.745 62.300 -0.029 0.000 1.137 217 V CB 0.381 32.184 31.823 -0.033 0.000 0.917 217 V HN 0.675 nan 8.190 nan 0.000 0.484 218 G N 3.963 112.759 108.800 -0.007 0.000 2.218 218 G HA2 -0.191 3.756 3.960 -0.021 0.000 0.216 218 G HA3 -0.191 3.756 3.960 -0.021 0.000 0.216 218 G C -0.147 174.799 174.900 0.078 0.000 0.994 218 G CA -0.029 45.090 45.100 0.031 0.000 0.637 218 G HN 0.734 nan 8.290 nan 0.000 0.505 219 L N 3.914 125.135 121.223 -0.003 0.000 2.462 219 L HA 0.526 4.853 4.340 -0.021 0.000 0.272 219 L C -1.195 175.645 176.870 -0.049 0.000 1.166 219 L CA -1.419 53.376 54.840 -0.075 0.000 0.880 219 L CB 0.085 42.078 42.059 -0.109 0.000 1.142 219 L HN 0.118 nan 8.230 nan 0.000 0.473 220 P HA 0.212 nan 4.420 nan 0.000 0.276 220 P C 0.124 177.372 177.300 -0.086 0.000 1.230 220 P CA -0.312 62.769 63.100 -0.032 0.000 0.776 220 P CB 1.215 32.918 31.700 0.005 0.000 0.888 221 G N 1.818 110.561 108.800 -0.095 0.000 3.159 221 G HA2 0.007 3.954 3.960 -0.021 0.000 0.232 221 G HA3 0.007 3.954 3.960 -0.021 0.000 0.232 221 G C 0.315 175.024 174.900 -0.318 0.000 1.116 221 G CA -0.208 44.788 45.100 -0.174 0.000 0.767 221 G HN 0.639 nan 8.290 nan 0.000 0.547 222 D N -0.192 120.075 120.400 -0.223 0.000 2.414 222 D HA 0.139 4.766 4.640 -0.021 0.000 0.259 222 D C -0.223 175.844 176.300 -0.387 0.000 1.269 222 D CA -0.460 53.405 54.000 -0.226 0.000 1.028 222 D CB 0.650 41.445 40.800 -0.008 0.000 1.093 222 D HN 0.042 nan 8.370 nan 0.000 0.545 223 F N -0.803 119.174 119.950 0.046 0.000 2.647 223 F HA 0.103 4.618 4.527 -0.021 0.000 0.300 223 F C 1.008 176.839 175.800 0.052 0.000 1.106 223 F CA -0.623 57.405 58.000 0.046 0.000 1.313 223 F CB 0.165 39.189 39.000 0.040 0.000 1.007 223 F HN 0.208 nan 8.300 nan 0.000 0.536 224 T N -2.258 112.394 114.554 0.163 0.000 2.900 224 T HA 0.093 4.430 4.350 -0.021 0.000 0.307 224 T C -1.632 173.153 174.700 0.142 0.000 1.065 224 T CA -1.425 60.755 62.100 0.133 0.000 1.105 224 T CB 1.183 70.111 68.868 0.101 0.000 0.979 224 T HN -0.142 nan 8.240 nan 0.000 0.544 225 P HA -0.093 nan 4.420 nan 0.000 0.216 225 P C 1.713 179.168 177.300 0.258 0.000 1.153 225 P CA 1.629 64.834 63.100 0.176 0.000 0.858 225 P CB -0.326 31.473 31.700 0.165 0.000 0.789 226 A N -0.627 122.369 122.820 0.293 0.000 1.877 226 A HA -0.188 4.120 4.320 -0.021 0.000 0.216 226 A C 2.378 180.157 177.584 0.324 0.000 1.186 226 A CA 2.338 54.624 52.037 0.415 0.000 0.620 226 A CB -1.549 17.660 19.000 0.349 0.000 0.822 226 A HN 0.146 nan 8.150 nan 0.000 0.443 227 S N -0.508 115.309 115.700 0.196 0.000 2.368 227 S HA -0.130 4.328 4.470 -0.021 0.000 0.224 227 S C 2.057 176.699 174.600 0.071 0.000 1.029 227 S CA 1.290 59.549 58.200 0.098 0.000 0.988 227 S CB -0.309 62.911 63.200 0.033 0.000 0.838 227 S HN 0.591 nan 8.310 nan 0.000 0.462 228 R N -0.073 120.482 120.500 0.091 0.000 2.096 228 R HA -0.028 4.300 4.340 -0.021 0.000 0.235 228 R C 2.040 178.392 176.300 0.087 0.000 1.127 228 R CA 1.296 57.434 56.100 0.063 0.000 0.968 228 R CB -0.457 29.892 30.300 0.081 0.000 0.861 228 R HN 0.398 nan 8.270 nan 0.000 0.440 229 F N 1.464 121.420 119.950 0.011 0.000 2.095 229 F HA -0.219 4.296 4.527 -0.021 0.000 0.298 229 F C 2.045 177.856 175.800 0.019 0.000 1.104 229 F CA 1.502 59.498 58.000 -0.007 0.000 1.232 229 F CB -0.098 38.878 39.000 -0.040 0.000 0.987 229 F HN -0.131 nan 8.300 nan 0.000 0.475 230 I N 0.171 120.934 120.570 0.322 0.000 2.127 230 I HA -0.349 3.808 4.170 -0.021 0.000 0.241 230 I C 2.568 178.775 176.117 0.150 0.000 1.075 230 I CA 1.522 62.935 61.300 0.189 0.000 1.334 230 I CB -0.587 37.333 38.000 -0.133 0.000 1.040 230 I HN 0.057 nan 8.210 nan 0.000 0.405 231 R N 0.075 120.599 120.500 0.040 0.000 2.080 231 R HA -0.160 4.167 4.340 -0.021 0.000 0.236 231 R C 2.404 178.714 176.300 0.017 0.000 1.137 231 R CA 1.670 57.782 56.100 0.020 0.000 0.943 231 R CB -0.878 29.401 30.300 -0.036 0.000 0.846 231 R HN 0.289 nan 8.270 nan 0.000 0.431 232 V N 1.061 120.941 119.914 -0.057 0.000 2.427 232 V HA -0.175 3.932 4.120 -0.021 0.000 0.248 232 V C 2.246 178.248 176.094 -0.154 0.000 1.051 232 V CA 1.877 64.100 62.300 -0.127 0.000 1.048 232 V CB -0.344 31.366 31.823 -0.189 0.000 0.666 232 V HN 0.401 nan 8.190 nan 0.000 0.456 233 A N -0.642 122.066 122.820 -0.187 0.000 1.877 233 A HA -0.151 4.156 4.320 -0.021 0.000 0.216 233 A C 1.966 179.417 177.584 -0.222 0.000 1.186 233 A CA 2.158 54.039 52.037 -0.259 0.000 0.620 233 A CB -0.802 18.011 19.000 -0.312 0.000 0.822 233 A HN 0.573 nan 8.150 nan 0.000 0.443 234 F N -0.284 119.658 119.950 -0.014 0.000 2.293 234 F HA 0.065 4.580 4.527 -0.021 0.000 0.297 234 F C 2.042 177.838 175.800 -0.007 0.000 1.089 234 F CA 0.810 58.860 58.000 0.082 0.000 1.377 234 F CB -0.268 38.820 39.000 0.147 0.000 1.051 234 F HN 0.072 nan 8.300 nan 0.000 0.511 235 L N -0.346 120.931 121.223 0.089 0.000 2.093 235 L HA -0.184 4.143 4.340 -0.021 0.000 0.208 235 L C 2.654 179.458 176.870 -0.110 0.000 1.085 235 L CA 1.257 56.072 54.840 -0.043 0.000 0.755 235 L CB -0.558 41.474 42.059 -0.043 0.000 0.904 235 L HN 0.057 nan 8.230 nan 0.000 0.435 236 R N 0.471 120.908 120.500 -0.104 0.000 2.073 236 R HA -0.228 4.099 4.340 -0.021 0.000 0.234 236 R C 1.959 178.195 176.300 -0.107 0.000 1.134 236 R CA 2.216 58.249 56.100 -0.112 0.000 0.952 236 R CB -0.269 29.958 30.300 -0.122 0.000 0.850 236 R HN 0.310 nan 8.270 nan 0.000 0.433 237 D N -0.111 120.230 120.400 -0.098 0.000 2.104 237 D HA -0.148 4.479 4.640 -0.021 0.000 0.194 237 D C 1.791 178.014 176.300 -0.129 0.000 0.994 237 D CA 1.834 55.798 54.000 -0.060 0.000 0.830 237 D CB -0.075 40.733 40.800 0.013 0.000 0.959 237 D HN 0.381 nan 8.370 nan 0.000 0.452 238 A N 0.101 122.686 122.820 -0.392 0.000 1.908 238 A HA -0.173 4.135 4.320 -0.021 0.000 0.218 238 A C 2.334 179.717 177.584 -0.334 0.000 1.181 238 A CA 1.708 53.291 52.037 -0.756 0.000 0.627 238 A CB -0.777 17.452 19.000 -1.285 0.000 0.818 238 A HN 0.443 nan 8.150 nan 0.000 0.445 239 M N -0.705 118.762 119.600 -0.222 0.000 2.132 239 M HA -0.048 4.419 4.480 -0.021 0.000 0.263 239 M C 1.905 178.155 176.300 -0.082 0.000 1.065 239 M CA 1.546 56.768 55.300 -0.130 0.000 1.122 239 M CB -0.262 32.280 32.600 -0.097 0.000 1.365 239 M HN 0.442 nan 8.290 nan 0.000 0.411 240 I N 0.064 120.593 120.570 -0.069 0.000 2.179 240 I HA -0.321 3.836 4.170 -0.021 0.000 0.242 240 I C 2.248 178.352 176.117 -0.021 0.000 1.088 240 I CA 1.351 62.631 61.300 -0.034 0.000 1.357 240 I CB -0.413 37.575 38.000 -0.020 0.000 1.051 240 I HN 0.254 nan 8.210 nan 0.000 0.409 241 K N 0.765 121.153 120.400 -0.020 0.000 2.026 241 K HA -0.147 4.161 4.320 -0.021 0.000 0.208 241 K C 1.692 178.295 176.600 0.006 0.000 1.048 241 K CA 1.970 58.266 56.287 0.015 0.000 0.929 241 K CB -0.232 32.308 32.500 0.067 0.000 0.713 241 K HN 0.416 nan 8.250 nan 0.000 0.439 242 N N -0.331 118.354 118.700 -0.024 0.000 2.405 242 N HA -0.023 4.704 4.740 -0.021 0.000 0.175 242 N C -0.122 175.373 175.510 -0.024 0.000 1.051 242 N CA 0.462 53.501 53.050 -0.018 0.000 0.899 242 N CB 0.631 39.100 38.487 -0.031 0.000 1.000 242 N HN 0.063 nan 8.380 nan 0.000 0.451 243 D N -0.065 120.313 120.400 -0.035 0.000 2.865 243 D HA 0.034 4.661 4.640 -0.021 0.000 0.347 243 D C 0.401 176.685 176.300 -0.026 0.000 1.498 243 D CA 0.025 54.006 54.000 -0.032 0.000 0.787 243 D CB 0.656 41.430 40.800 -0.044 0.000 1.190 243 D HN 0.091 nan 8.370 nan 0.000 0.445 244 K N 0.844 121.232 120.400 -0.019 0.000 2.113 244 K HA -0.154 4.153 4.320 -0.021 0.000 0.208 244 K C 0.805 177.396 176.600 -0.015 0.000 1.047 244 K CA 1.271 57.549 56.287 -0.015 0.000 0.928 244 K CB 0.273 32.768 32.500 -0.009 0.000 0.716 244 K HN 0.054 nan 8.250 nan 0.000 0.446 245 D N -0.484 119.907 120.400 -0.013 0.000 2.340 245 D HA 0.013 4.640 4.640 -0.021 0.000 0.220 245 D C 0.831 177.122 176.300 -0.014 0.000 1.039 245 D CA 0.386 54.378 54.000 -0.013 0.000 0.866 245 D CB 0.651 41.446 40.800 -0.010 0.000 0.913 245 D HN 0.098 nan 8.370 nan 0.000 0.523 246 S N 0.079 115.770 115.700 -0.015 0.000 2.512 246 S HA 0.180 4.637 4.470 -0.021 0.000 0.216 246 S C 1.031 175.626 174.600 -0.009 0.000 1.006 246 S CA -0.376 57.815 58.200 -0.015 0.000 0.915 246 S CB 1.003 64.190 63.200 -0.021 0.000 0.824 246 S HN 0.178 nan 8.310 nan 0.000 0.497 247 I N 4.297 124.862 120.570 -0.007 0.000 2.662 247 I HA 0.053 4.211 4.170 -0.021 0.000 0.285 247 I C 0.021 176.143 176.117 0.009 0.000 1.161 247 I CA 0.073 61.377 61.300 0.006 0.000 1.415 247 I CB 0.182 38.185 38.000 0.005 0.000 1.385 247 I HN 0.271 nan 8.210 nan 0.000 0.552 248 D N 4.752 125.168 120.400 0.026 0.000 2.798 248 D HA 0.159 4.786 4.640 -0.021 0.000 0.308 248 D C 0.459 176.783 176.300 0.040 0.000 1.187 248 D CA -0.786 53.223 54.000 0.015 0.000 1.033 248 D CB 0.503 41.301 40.800 -0.003 0.000 1.445 248 D HN 0.196 nan 8.370 nan 0.000 0.550 249 L N -0.033 121.183 121.223 -0.013 0.000 1.990 249 L HA -0.063 4.265 4.340 -0.021 0.000 0.213 249 L C 2.056 179.013 176.870 0.145 0.000 1.072 249 L CA 1.698 56.521 54.840 -0.028 0.000 0.755 249 L CB -0.885 41.032 42.059 -0.237 0.000 0.889 249 L HN 0.628 nan 8.230 nan 0.000 0.432 250 I N -0.303 120.325 120.570 0.097 0.000 2.454 250 I HA -0.220 3.937 4.170 -0.021 0.000 0.254 250 I C 2.281 178.588 176.117 0.317 0.000 1.156 250 I CA 1.242 62.638 61.300 0.160 0.000 1.433 250 I CB -0.495 37.549 38.000 0.074 0.000 1.082 250 I HN 0.373 nan 8.210 nan 0.000 0.432 251 E N -0.300 120.064 120.200 0.274 0.000 2.110 251 E HA -0.272 4.066 4.350 -0.021 0.000 0.193 251 E C 2.166 178.901 176.600 0.225 0.000 0.988 251 E CA 1.216 57.767 56.400 0.252 0.000 0.804 251 E CB -0.663 29.112 29.700 0.125 0.000 0.745 251 E HN 0.554 nan 8.360 nan 0.000 0.458 252 F N 0.603 120.591 119.950 0.062 0.000 2.091 252 F HA -0.257 4.258 4.527 -0.021 0.000 0.299 252 F C 2.036 177.764 175.800 -0.121 0.000 1.103 252 F CA 1.499 59.465 58.000 -0.057 0.000 1.228 252 F CB -0.244 38.679 39.000 -0.129 0.000 0.984 252 F HN -0.081 nan 8.300 nan 0.000 0.477 253 F N -0.786 119.262 119.950 0.163 0.000 2.206 253 F HA -0.178 4.336 4.527 -0.021 0.000 0.298 253 F C 2.676 178.411 175.800 -0.108 0.000 1.090 253 F CA 1.423 59.429 58.000 0.009 0.000 1.323 253 F CB -0.808 38.154 39.000 -0.063 0.000 1.028 253 F HN 0.029 nan 8.300 nan 0.000 0.492 254 H N 0.027 119.185 119.070 0.147 0.000 2.352 254 H HA -0.137 4.407 4.556 -0.021 0.000 0.299 254 H C 2.461 177.777 175.328 -0.020 0.000 1.097 254 H CA 1.982 58.060 56.048 0.050 0.000 1.311 254 H CB -0.566 29.213 29.762 0.029 0.000 1.377 254 H HN 0.276 nan 8.280 nan 0.000 0.504 255 I N 0.619 121.208 120.570 0.032 0.000 2.142 255 I HA -0.277 3.880 4.170 -0.021 0.000 0.240 255 I C 2.544 178.586 176.117 -0.124 0.000 1.078 255 I CA 1.059 62.307 61.300 -0.086 0.000 1.343 255 I CB -0.290 37.596 38.000 -0.190 0.000 1.046 255 I HN 0.111 nan 8.210 nan 0.000 0.405 256 L N 0.367 121.467 121.223 -0.204 0.000 2.201 256 L HA -0.171 4.156 4.340 -0.021 0.000 0.212 256 L C 2.143 178.986 176.870 -0.045 0.000 1.105 256 L CA 0.875 55.608 54.840 -0.177 0.000 0.775 256 L CB -0.752 41.138 42.059 -0.282 0.000 0.913 256 L HN 0.321 nan 8.230 nan 0.000 0.440 257 N N 0.283 118.983 118.700 0.000 0.000 2.149 257 N HA -0.230 4.497 4.740 -0.021 0.000 0.188 257 N C 1.617 177.165 175.510 0.064 0.000 1.019 257 N CA 1.096 54.174 53.050 0.046 0.000 0.857 257 N CB -0.526 37.988 38.487 0.045 0.000 0.997 257 N HN 0.356 nan 8.380 nan 0.000 0.426 258 N N 0.832 119.556 118.700 0.041 0.000 2.289 258 N HA -0.105 4.622 4.740 -0.021 0.000 0.184 258 N C 0.921 176.455 175.510 0.041 0.000 1.016 258 N CA 1.289 54.361 53.050 0.036 0.000 0.872 258 N CB 0.362 38.852 38.487 0.005 0.000 0.973 258 N HN 0.172 nan 8.380 nan 0.000 0.433 259 V N -2.125 117.817 119.914 0.047 0.000 3.376 259 V HA 0.542 4.650 4.120 -0.021 0.000 0.313 259 V C 0.655 176.868 176.094 0.199 0.000 1.393 259 V CA -0.497 61.853 62.300 0.084 0.000 1.125 259 V CB -0.310 31.526 31.823 0.021 0.000 1.037 259 V HN 0.217 nan 8.190 nan 0.000 0.440 260 A N 1.249 124.188 122.820 0.197 0.000 2.388 260 A HA 0.703 5.011 4.320 -0.021 0.000 0.257 260 A C 0.151 177.878 177.584 0.238 0.000 1.095 260 A CA -0.349 51.800 52.037 0.187 0.000 0.791 260 A CB 0.238 19.319 19.000 0.135 0.000 1.029 260 A HN 0.533 nan 8.150 nan 0.000 0.489 261 M N 2.254 121.905 119.600 0.086 0.000 2.211 261 M HA 0.298 4.765 4.480 -0.021 0.000 0.356 261 M C -0.606 175.651 176.300 -0.072 0.000 1.216 261 M CA -0.107 55.071 55.300 -0.204 0.000 1.134 261 M CB 1.101 33.580 32.600 -0.200 0.000 1.564 261 M HN 0.399 nan 8.290 nan 0.000 0.463 262 V N 3.098 122.879 119.914 -0.220 0.000 2.547 262 V HA 0.389 4.496 4.120 -0.021 0.000 0.299 262 V C 0.297 176.372 176.094 -0.033 0.000 1.040 262 V CA -0.961 61.351 62.300 0.019 0.000 0.913 262 V CB 1.609 33.440 31.823 0.013 0.000 0.992 262 V HN 0.791 nan 8.190 nan 0.000 0.449 263 R N 2.024 122.573 120.500 0.082 0.000 2.502 263 R HA 0.332 4.660 4.340 -0.021 0.000 0.292 263 R C 1.262 177.549 176.300 -0.021 0.000 0.998 263 R CA 1.402 57.483 56.100 -0.032 0.000 1.056 263 R CB -0.154 30.150 30.300 0.008 0.000 0.939 263 R HN 1.166 nan 8.270 nan 0.000 0.411 264 G N 1.725 110.494 108.800 -0.051 0.000 2.313 264 G HA2 -0.334 3.613 3.960 -0.021 0.000 0.215 264 G HA3 -0.334 3.613 3.960 -0.021 0.000 0.215 264 G C 0.639 175.518 174.900 -0.035 0.000 1.023 264 G CA 0.328 45.411 45.100 -0.029 0.000 0.626 264 G HN 0.676 nan 8.290 nan 0.000 0.503 265 S N -0.643 115.016 115.700 -0.067 0.000 2.503 265 S HA 0.365 4.822 4.470 -0.021 0.000 0.215 265 S C 0.767 175.323 174.600 -0.073 0.000 1.003 265 S CA 1.247 59.414 58.200 -0.055 0.000 0.910 265 S CB 0.520 63.698 63.200 -0.038 0.000 0.790 265 S HN 0.599 nan 8.310 nan 0.000 0.514 266 T N 4.024 118.500 114.554 -0.130 0.000 3.154 266 T HA 0.410 4.748 4.350 -0.021 0.000 0.381 266 T C -0.585 174.082 174.700 -0.055 0.000 1.368 266 T CA -0.628 61.416 62.100 -0.093 0.000 1.155 266 T CB 0.402 69.172 68.868 -0.163 0.000 1.120 266 T HN 0.145 nan 8.240 nan 0.000 0.570 267 R N 2.402 122.889 120.500 -0.023 0.000 2.312 267 R HA 0.446 4.774 4.340 -0.021 0.000 0.311 267 R C 0.958 177.258 176.300 -0.000 0.000 1.004 267 R CA -0.494 55.599 56.100 -0.013 0.000 0.902 267 R CB 0.910 31.207 30.300 -0.006 0.000 1.073 267 R HN 0.646 nan 8.270 nan 0.000 0.457 268 T N -2.367 112.189 114.554 0.004 0.000 2.754 268 T HA 0.067 4.404 4.350 -0.021 0.000 0.286 268 T C 1.667 176.373 174.700 0.011 0.000 0.997 268 T CA -0.486 61.622 62.100 0.013 0.000 0.982 268 T CB 0.670 69.553 68.868 0.026 0.000 1.027 268 T HN 0.370 nan 8.240 nan 0.000 0.529 269 V N -1.650 118.269 119.914 0.010 0.000 2.970 269 V HA 0.074 4.182 4.120 -0.021 0.000 0.260 269 V C 1.659 177.756 176.094 0.006 0.000 1.100 269 V CA 1.137 63.441 62.300 0.006 0.000 1.122 269 V CB -1.314 30.510 31.823 0.001 0.000 0.721 269 V HN 0.815 nan 8.190 nan 0.000 0.483 270 E N 0.454 120.660 120.200 0.010 0.000 2.445 270 E HA 0.157 4.494 4.350 -0.021 0.000 0.189 270 E C 0.482 177.089 176.600 0.011 0.000 1.069 270 E CA 0.166 56.572 56.400 0.010 0.000 0.871 270 E CB -0.474 29.234 29.700 0.013 0.000 0.991 270 E HN 0.763 nan 8.360 nan 0.000 0.481 271 E N 0.357 120.563 120.200 0.010 0.000 2.389 271 E HA -0.249 4.088 4.350 -0.021 0.000 0.243 271 E C -0.585 176.019 176.600 0.008 0.000 1.154 271 E CA 0.538 56.942 56.400 0.007 0.000 0.723 271 E CB -1.097 28.607 29.700 0.006 0.000 1.261 271 E HN 0.250 nan 8.360 nan 0.000 0.390 272 K N 0.247 120.654 120.400 0.011 0.000 2.208 272 K HA 0.475 4.782 4.320 -0.021 0.000 0.247 272 K C -0.147 176.448 176.600 -0.008 0.000 0.953 272 K CA -0.752 55.541 56.287 0.010 0.000 0.837 272 K CB 1.795 34.315 32.500 0.033 0.000 1.131 272 K HN -0.133 nan 8.250 nan 0.000 0.431 273 S N 1.653 117.336 115.700 -0.030 0.000 2.474 273 S HA 0.029 4.487 4.470 -0.021 0.000 0.276 273 S C -0.491 174.060 174.600 -0.083 0.000 1.227 273 S CA -0.393 57.769 58.200 -0.064 0.000 1.050 273 S CB 0.453 63.600 63.200 -0.089 0.000 0.939 273 S HN 0.400 nan 8.310 nan 0.000 0.490 274 D N 3.192 123.542 120.400 -0.084 0.000 2.317 274 D HA 0.359 4.986 4.640 -0.021 0.000 0.252 274 D C -0.567 175.647 176.300 -0.144 0.000 1.174 274 D CA 0.038 53.983 54.000 -0.092 0.000 0.866 274 D CB 0.326 41.090 40.800 -0.060 0.000 1.127 274 D HN 0.349 nan 8.370 nan 0.000 0.467 275 L N 2.005 123.134 121.223 -0.157 0.000 2.323 275 L HA 0.399 4.726 4.340 -0.021 0.000 0.265 275 L C 0.466 177.297 176.870 -0.063 0.000 1.012 275 L CA -1.026 53.704 54.840 -0.183 0.000 0.820 275 L CB 2.089 43.901 42.059 -0.411 0.000 1.334 275 L HN 0.148 nan 8.230 nan 0.000 0.427 276 T N 1.514 116.103 114.554 0.058 0.000 2.855 276 T HA 0.058 4.396 4.350 -0.021 0.000 0.290 276 T C 0.992 175.818 174.700 0.210 0.000 0.941 276 T CA -0.303 61.863 62.100 0.109 0.000 1.030 276 T CB 0.445 69.399 68.868 0.142 0.000 0.935 276 T HN 0.462 nan 8.240 nan 0.000 0.564 277 Q N 2.063 121.936 119.800 0.123 0.000 2.079 277 Q HA -0.006 4.321 4.340 -0.021 0.000 0.200 277 Q C 0.358 176.642 176.000 0.474 0.000 0.974 277 Q CA 1.342 57.303 55.803 0.264 0.000 0.840 277 Q CB 0.050 28.921 28.738 0.221 0.000 0.898 277 Q HN 0.919 nan 8.270 nan 0.000 0.430 278 Y N -3.304 117.195 120.300 0.332 0.000 2.638 278 Y HA 0.622 5.160 4.550 -0.021 0.000 0.335 278 Y C -1.134 174.937 175.900 0.284 0.000 1.155 278 Y CA -1.289 57.027 58.100 0.359 0.000 1.046 278 Y CB 1.057 39.820 38.460 0.505 0.000 1.303 278 Y HN -0.334 nan 8.280 nan 0.000 0.460 279 T N 2.492 117.360 114.554 0.524 0.000 2.840 279 T HA 0.553 4.891 4.350 -0.021 0.000 0.287 279 T C -0.856 174.108 174.700 0.439 0.000 0.991 279 T CA -0.809 61.495 62.100 0.340 0.000 0.964 279 T CB 0.879 69.891 68.868 0.240 0.000 0.954 279 T HN 0.857 nan 8.240 nan 0.000 0.438 280 S N 1.190 117.068 115.700 0.297 0.000 2.549 280 S HA 0.750 5.208 4.470 -0.021 0.000 0.297 280 S C -0.410 174.077 174.600 -0.188 0.000 1.115 280 S CA -0.877 57.374 58.200 0.084 0.000 1.059 280 S CB 1.473 64.685 63.200 0.019 0.000 1.046 280 S HN 0.848 nan 8.310 nan 0.000 0.506 281 C N 4.610 123.712 119.300 -0.332 0.000 2.505 281 C HA 0.627 5.074 4.460 -0.021 0.000 0.342 281 C C -0.855 173.948 174.990 -0.312 0.000 1.121 281 C CA -0.574 58.086 59.018 -0.597 0.000 1.306 281 C CB -0.205 27.015 27.740 -0.867 0.000 1.897 281 C HN 1.007 nan 8.230 nan 0.000 0.446 282 M N 5.409 124.844 119.600 -0.275 0.000 2.129 282 M HA 0.308 4.775 4.480 -0.021 0.000 0.348 282 M C -0.053 176.264 176.300 0.029 0.000 1.116 282 M CA -0.093 55.172 55.300 -0.059 0.000 1.022 282 M CB 1.226 33.865 32.600 0.065 0.000 1.599 282 M HN 0.677 nan 8.290 nan 0.000 0.449 283 C N 6.083 125.444 119.300 0.102 0.000 2.289 283 C HA 0.288 4.736 4.460 -0.021 0.000 0.340 283 C C 1.619 176.666 174.990 0.095 0.000 1.152 283 C CA -0.512 58.579 59.018 0.121 0.000 1.650 283 C CB -1.373 26.491 27.740 0.207 0.000 2.203 283 C HN 1.045 nan 8.230 nan 0.000 0.511 284 L N 3.375 124.661 121.223 0.106 0.000 2.046 284 L HA -0.103 4.225 4.340 -0.021 0.000 0.208 284 L C 2.374 179.278 176.870 0.057 0.000 1.077 284 L CA 1.645 56.535 54.840 0.085 0.000 0.747 284 L CB -0.374 41.734 42.059 0.083 0.000 0.896 284 L HN 0.621 nan 8.230 nan 0.000 0.432 285 E N 0.259 120.502 120.200 0.073 0.000 2.150 285 E HA -0.154 4.183 4.350 -0.021 0.000 0.193 285 E C 1.938 178.561 176.600 0.038 0.000 0.985 285 E CA 0.992 57.424 56.400 0.053 0.000 0.814 285 E CB 0.045 29.787 29.700 0.070 0.000 0.752 285 E HN 0.356 nan 8.360 nan 0.000 0.466 286 K N -1.056 119.371 120.400 0.045 0.000 2.361 286 K HA 0.166 4.473 4.320 -0.021 0.000 0.194 286 K C 0.737 177.343 176.600 0.010 0.000 1.032 286 K CA 0.462 56.767 56.287 0.030 0.000 1.048 286 K CB 0.753 33.280 32.500 0.046 0.000 0.842 286 K HN 0.192 nan 8.250 nan 0.000 0.526 287 G N 2.374 111.185 108.800 0.019 0.000 2.249 287 G HA2 -0.261 3.687 3.960 -0.021 0.000 0.273 287 G HA3 -0.261 3.687 3.960 -0.021 0.000 0.273 287 G C -0.085 174.806 174.900 -0.015 0.000 1.036 287 G CA 0.109 45.221 45.100 0.018 0.000 0.824 287 G HN 0.248 nan 8.290 nan 0.000 0.504 288 I N -0.365 120.169 120.570 -0.060 0.000 2.378 288 I HA 0.379 4.537 4.170 -0.021 0.000 0.291 288 I C -0.062 175.930 176.117 -0.207 0.000 0.992 288 I CA -1.241 59.928 61.300 -0.220 0.000 1.154 288 I CB 1.501 39.238 38.000 -0.438 0.000 1.315 288 I HN 0.131 nan 8.210 nan 0.000 0.448 289 Y N 7.300 127.441 120.300 -0.265 0.000 2.454 289 Y HA 0.392 4.929 4.550 -0.021 0.000 0.345 289 Y C -0.996 174.825 175.900 -0.132 0.000 0.970 289 Y CA -0.383 57.648 58.100 -0.115 0.000 1.204 289 Y CB 0.326 38.773 38.460 -0.021 0.000 1.122 289 Y HN 0.354 nan 8.280 nan 0.000 0.514 290 Y N 6.288 126.558 120.300 -0.050 0.000 2.334 290 Y HA 0.428 4.966 4.550 -0.020 0.000 0.328 290 Y C -0.664 175.324 175.900 0.147 0.000 1.130 290 Y CA -0.623 57.520 58.100 0.072 0.000 1.163 290 Y CB 0.937 39.440 38.460 0.072 0.000 1.207 290 Y HN 0.581 nan 8.280 nan 0.000 0.471 291 Y N 0.949 121.400 120.300 0.252 0.000 2.592 291 Y HA 0.620 5.158 4.550 -0.021 0.000 0.334 291 Y C -1.662 174.362 175.900 0.207 0.000 1.136 291 Y CA -1.395 56.869 58.100 0.273 0.000 1.042 291 Y CB 1.233 39.845 38.460 0.253 0.000 1.325 291 Y HN 0.631 nan 8.280 nan 0.000 0.457 292 N N 0.345 119.146 118.700 0.168 0.000 2.701 292 N HA 0.775 5.503 4.740 -0.021 0.000 0.290 292 N C -1.200 174.416 175.510 0.176 0.000 1.338 292 N CA -0.170 52.839 53.050 -0.068 0.000 0.799 292 N CB 1.840 40.271 38.487 -0.093 0.000 1.491 292 N HN 0.974 nan 8.380 nan 0.000 0.540 293 T N -5.114 109.479 114.554 0.065 0.000 2.887 293 T HA 0.301 4.638 4.350 -0.021 0.000 0.292 293 T C 0.399 175.198 174.700 0.166 0.000 1.087 293 T CA -0.677 61.532 62.100 0.181 0.000 1.009 293 T CB 0.886 69.758 68.868 0.006 0.000 1.203 293 T HN 0.446 nan 8.240 nan 0.000 0.518 294 Y N 0.994 121.379 120.300 0.142 0.000 2.207 294 Y HA -0.101 4.436 4.550 -0.021 0.000 0.287 294 Y C 2.298 178.232 175.900 0.057 0.000 1.156 294 Y CA 2.107 60.265 58.100 0.096 0.000 1.182 294 Y CB -0.093 38.429 38.460 0.105 0.000 0.979 294 Y HN 0.788 nan 8.280 nan 0.000 0.521 295 E N -0.381 119.944 120.200 0.208 0.000 2.158 295 E HA -0.063 4.274 4.350 -0.021 0.000 0.191 295 E C 0.114 176.718 176.600 0.007 0.000 0.982 295 E CA 0.774 57.243 56.400 0.115 0.000 0.823 295 E CB 0.038 29.816 29.700 0.131 0.000 0.766 295 E HN 0.159 nan 8.360 nan 0.000 0.468 296 N N 0.680 119.363 118.700 -0.029 0.000 2.540 296 N HA 0.038 4.766 4.740 -0.021 0.000 0.275 296 N C -0.346 175.095 175.510 -0.115 0.000 1.053 296 N CA -0.342 52.658 53.050 -0.082 0.000 0.876 296 N CB 0.538 38.963 38.487 -0.103 0.000 1.284 296 N HN -0.054 nan 8.380 nan 0.000 0.518 297 N N 2.649 121.274 118.700 -0.125 0.000 2.463 297 N HA -0.093 4.634 4.740 -0.021 0.000 0.181 297 N C 0.170 175.558 175.510 -0.203 0.000 1.078 297 N CA 0.224 53.186 53.050 -0.146 0.000 0.902 297 N CB 0.014 38.416 38.487 -0.143 0.000 0.970 297 N HN 0.674 nan 8.380 nan 0.000 0.451 298 Q N 0.911 120.595 119.800 -0.194 0.000 2.300 298 Q HA 0.136 4.464 4.340 -0.021 0.000 0.280 298 Q C -0.401 175.433 176.000 -0.278 0.000 1.033 298 Q CA -0.201 55.470 55.803 -0.219 0.000 0.903 298 Q CB 0.554 29.192 28.738 -0.167 0.000 1.195 298 Q HN 0.271 nan 8.270 nan 0.000 0.386 299 I N 4.659 125.037 120.570 -0.319 0.000 2.533 299 I HA 0.025 4.182 4.170 -0.021 0.000 0.284 299 I C 0.065 176.061 176.117 -0.201 0.000 1.109 299 I CA -0.043 61.065 61.300 -0.320 0.000 1.412 299 I CB 0.397 38.146 38.000 -0.418 0.000 1.396 299 I HN 0.574 nan 8.210 nan 0.000 0.543 300 N N 5.909 124.454 118.700 -0.257 0.000 2.430 300 N HA 0.591 5.319 4.740 -0.021 0.000 0.292 300 N C -0.735 174.781 175.510 0.011 0.000 1.051 300 N CA -0.483 52.453 53.050 -0.191 0.000 0.917 300 N CB 2.208 40.451 38.487 -0.406 0.000 1.164 300 N HN 0.603 nan 8.380 nan 0.000 0.484 301 A N 2.273 125.094 122.820 0.002 0.000 2.303 301 A HA 0.674 4.981 4.320 -0.021 0.000 0.320 301 A C -0.495 177.004 177.584 -0.142 0.000 1.192 301 A CA -0.567 51.409 52.037 -0.101 0.000 0.821 301 A CB 0.247 19.169 19.000 -0.130 0.000 1.188 301 A HN 0.585 nan 8.150 nan 0.000 0.492 302 I N 2.233 122.711 120.570 -0.153 0.000 2.382 302 I HA 0.285 4.443 4.170 -0.021 0.000 0.286 302 I C -0.650 175.339 176.117 -0.213 0.000 1.002 302 I CA -0.093 61.062 61.300 -0.243 0.000 1.135 302 I CB 1.951 39.765 38.000 -0.310 0.000 1.288 302 I HN 0.553 nan 8.210 nan 0.000 0.448 303 D N 6.722 126.987 120.400 -0.225 0.000 2.373 303 D HA 0.244 4.872 4.640 -0.021 0.000 0.227 303 D C 0.983 177.176 176.300 -0.179 0.000 1.091 303 D CA -0.521 53.375 54.000 -0.173 0.000 0.840 303 D CB 1.213 41.925 40.800 -0.146 0.000 1.060 303 D HN 0.592 nan 8.370 nan 0.000 0.502 304 M N 2.451 121.975 119.600 -0.126 0.000 2.279 304 M HA -0.091 4.376 4.480 -0.021 0.000 0.264 304 M C 0.304 176.510 176.300 -0.156 0.000 1.062 304 M CA 1.332 56.538 55.300 -0.158 0.000 1.099 304 M CB -0.383 32.262 32.600 0.076 0.000 1.394 304 M HN 0.083 nan 8.290 nan 0.000 0.426 305 N N 1.041 119.689 118.700 -0.085 0.000 2.512 305 N HA -0.025 4.702 4.740 -0.021 0.000 0.183 305 N C 1.124 176.586 175.510 -0.080 0.000 1.073 305 N CA 0.743 53.759 53.050 -0.056 0.000 0.911 305 N CB -0.007 38.463 38.487 -0.029 0.000 0.964 305 N HN 0.504 nan 8.380 nan 0.000 0.447 306 K N 0.058 120.384 120.400 -0.124 0.000 2.426 306 K HA 0.080 4.387 4.320 -0.021 0.000 0.193 306 K C -0.038 176.475 176.600 -0.145 0.000 1.028 306 K CA 0.426 56.645 56.287 -0.115 0.000 1.047 306 K CB 0.400 32.832 32.500 -0.113 0.000 0.821 306 K HN 0.196 nan 8.250 nan 0.000 0.513 307 E N 0.904 120.956 120.200 -0.247 0.000 2.254 307 E HA 0.077 4.415 4.350 -0.021 0.000 0.261 307 E C -0.551 175.972 176.600 -0.129 0.000 1.051 307 E CA -0.629 55.584 56.400 -0.311 0.000 0.902 307 E CB 0.594 29.747 29.700 -0.911 0.000 1.168 307 E HN -0.091 nan 8.360 nan 0.000 0.423 308 N N 1.466 120.152 118.700 -0.024 0.000 2.402 308 N HA 0.044 4.771 4.740 -0.021 0.000 0.252 308 N C 0.699 176.339 175.510 0.216 0.000 1.118 308 N CA 0.089 53.187 53.050 0.080 0.000 0.945 308 N CB 0.205 38.741 38.487 0.082 0.000 1.147 308 N HN 0.387 nan 8.380 nan 0.000 0.495 309 L N 1.523 122.867 121.223 0.203 0.000 2.275 309 L HA -0.014 4.313 4.340 -0.021 0.000 0.215 309 L C 0.469 177.443 176.870 0.173 0.000 1.119 309 L CA 0.809 55.810 54.840 0.268 0.000 0.790 309 L CB -0.004 42.166 42.059 0.184 0.000 0.919 309 L HN 0.428 nan 8.230 nan 0.000 0.443 310 D N 0.408 120.886 120.400 0.129 0.000 2.395 310 D HA 0.132 4.760 4.640 -0.021 0.000 0.226 310 D C 1.044 177.407 176.300 0.105 0.000 1.146 310 D CA 0.140 54.197 54.000 0.095 0.000 0.830 310 D CB 0.320 41.160 40.800 0.066 0.000 0.958 310 D HN 0.169 nan 8.370 nan 0.000 0.501 311 G N 1.278 110.164 108.800 0.143 0.000 2.683 311 G HA2 0.101 4.048 3.960 -0.021 0.000 0.260 311 G HA3 0.101 4.048 3.960 -0.021 0.000 0.260 311 G C 0.744 175.741 174.900 0.162 0.000 1.238 311 G CA -0.399 44.788 45.100 0.145 0.000 0.934 311 G HN 0.210 nan 8.290 nan 0.000 0.534 312 N N -2.157 116.645 118.700 0.171 0.000 2.170 312 N HA 0.149 4.876 4.740 -0.021 0.000 0.222 312 N C -0.112 175.609 175.510 0.353 0.000 1.218 312 N CA -0.196 52.998 53.050 0.240 0.000 0.889 312 N CB 0.998 39.565 38.487 0.132 0.000 1.083 312 N HN 0.507 nan 8.380 nan 0.000 0.520 313 E N 0.448 120.774 120.200 0.210 0.000 2.266 313 E HA 0.381 4.718 4.350 -0.021 0.000 0.268 313 E C -0.679 175.835 176.600 -0.144 0.000 0.879 313 E CA -0.868 55.603 56.400 0.119 0.000 0.762 313 E CB 2.405 32.151 29.700 0.078 0.000 1.199 313 E HN 0.104 nan 8.360 nan 0.000 0.422 314 I N 2.625 123.004 120.570 -0.318 0.000 2.648 314 I HA 0.020 4.177 4.170 -0.021 0.000 0.284 314 I C 0.180 176.221 176.117 -0.125 0.000 1.153 314 I CA 0.326 61.416 61.300 -0.351 0.000 1.426 314 I CB 0.295 38.082 38.000 -0.355 0.000 1.381 314 I HN 0.193 nan 8.210 nan 0.000 0.571 315 K N 5.093 125.472 120.400 -0.036 0.000 2.270 315 K HA 0.511 4.818 4.320 -0.021 0.000 0.255 315 K C -0.619 175.882 176.600 -0.166 0.000 0.936 315 K CA -0.543 55.692 56.287 -0.086 0.000 0.809 315 K CB 1.583 34.071 32.500 -0.020 0.000 1.131 315 K HN 0.675 nan 8.250 nan 0.000 0.427 316 T N 0.197 114.554 114.554 -0.328 0.000 2.908 316 T HA 0.606 4.943 4.350 -0.021 0.000 0.290 316 T C -1.054 173.319 174.700 -0.545 0.000 1.034 316 T CA -0.600 61.322 62.100 -0.297 0.000 1.010 316 T CB 0.632 69.390 68.868 -0.182 0.000 1.068 316 T HN 0.355 nan 8.240 nan 0.000 0.481 317 Y N 0.276 120.549 120.300 -0.044 0.000 2.391 317 Y HA 0.490 5.027 4.550 -0.022 0.000 0.341 317 Y C 0.494 176.388 175.900 -0.010 0.000 0.965 317 Y CA -1.187 56.900 58.100 -0.021 0.000 1.067 317 Y CB 2.018 40.473 38.460 -0.009 0.000 1.199 317 Y HN 0.708 nan 8.280 nan 0.000 0.450 318 K N 2.852 123.338 120.400 0.143 0.000 2.447 318 K HA -0.012 4.296 4.320 -0.021 0.000 0.281 318 K C -0.714 175.997 176.600 0.185 0.000 1.031 318 K CA -0.186 56.171 56.287 0.116 0.000 1.019 318 K CB 0.267 32.818 32.500 0.085 0.000 0.918 318 K HN 0.774 nan 8.250 nan 0.000 0.476 319 Y N 4.911 125.223 120.300 0.020 0.000 2.745 319 Y HA -0.105 4.432 4.550 -0.021 0.000 0.335 319 Y C 0.113 176.098 175.900 0.141 0.000 1.212 319 Y CA 0.240 58.374 58.100 0.057 0.000 1.535 319 Y CB 0.067 38.491 38.460 -0.060 0.000 1.220 319 Y HN 0.533 nan 8.280 nan 0.000 0.531 320 N N 6.536 125.211 118.700 -0.042 0.000 2.439 320 N HA 0.050 4.777 4.740 -0.021 0.000 0.243 320 N C -0.657 174.737 175.510 -0.193 0.000 1.088 320 N CA -0.265 52.737 53.050 -0.081 0.000 0.940 320 N CB 0.310 38.745 38.487 -0.086 0.000 1.180 320 N HN 0.776 nan 8.380 nan 0.000 0.505 321 K N 0.946 121.307 120.400 -0.066 0.000 2.896 321 K HA 0.241 4.548 4.320 -0.021 0.000 0.210 321 K C -0.719 175.893 176.600 0.019 0.000 1.116 321 K CA -0.564 55.716 56.287 -0.011 0.000 1.050 321 K CB -0.019 32.548 32.500 0.111 0.000 0.812 321 K HN 0.082 nan 8.250 nan 0.000 0.462 322 T N 2.022 116.572 114.554 -0.007 0.000 2.809 322 T HA 0.191 4.528 4.350 -0.021 0.000 0.296 322 T C -0.632 174.057 174.700 -0.018 0.000 1.015 322 T CA -0.689 61.412 62.100 0.002 0.000 0.954 322 T CB 1.082 69.955 68.868 0.008 0.000 0.950 322 T HN 0.250 nan 8.240 nan 0.000 0.450 323 L N 3.828 125.044 121.223 -0.013 0.000 2.559 323 L HA 0.259 4.587 4.340 -0.021 0.000 0.274 323 L C 0.459 177.312 176.870 -0.027 0.000 1.205 323 L CA 0.629 55.451 54.840 -0.031 0.000 0.907 323 L CB 0.533 42.577 42.059 -0.026 0.000 1.153 323 L HN 0.597 nan 8.230 nan 0.000 0.490 324 S N 5.734 121.405 115.700 -0.049 0.000 2.448 324 S HA 0.626 5.084 4.470 -0.021 0.000 0.320 324 S C -0.346 174.221 174.600 -0.054 0.000 1.071 324 S CA -0.683 57.494 58.200 -0.038 0.000 1.113 324 S CB -0.058 63.109 63.200 -0.055 0.000 0.972 324 S HN 0.486 nan 8.310 nan 0.000 0.465 325 I N 4.577 125.122 120.570 -0.042 0.000 2.460 325 I HA 0.373 4.530 4.170 -0.021 0.000 0.298 325 I C 0.206 176.256 176.117 -0.111 0.000 0.989 325 I CA -0.667 60.550 61.300 -0.138 0.000 1.173 325 I CB 1.577 39.401 38.000 -0.293 0.000 1.338 325 I HN 0.562 nan 8.210 nan 0.000 0.456 326 N N 4.594 123.212 118.700 -0.137 0.000 2.437 326 N HA 0.107 4.835 4.740 -0.021 0.000 0.243 326 N C -0.760 174.675 175.510 -0.126 0.000 1.041 326 N CA -0.180 52.828 53.050 -0.069 0.000 0.940 326 N CB 0.287 38.743 38.487 -0.053 0.000 1.133 326 N HN 0.411 nan 8.380 nan 0.000 0.506 327 H N 3.827 122.883 119.070 -0.023 0.000 3.004 327 H HA 0.108 4.652 4.556 -0.021 0.000 0.267 327 H C 0.967 176.285 175.328 -0.017 0.000 1.165 327 H CA -0.337 55.700 56.048 -0.019 0.000 1.450 327 H CB 0.941 30.693 29.762 -0.016 0.000 1.488 327 H HN 0.330 nan 8.280 nan 0.000 0.478 328 V N 3.281 123.222 119.914 0.044 0.000 2.453 328 V HA -0.188 3.919 4.120 -0.021 0.000 0.247 328 V C 1.310 177.422 176.094 0.030 0.000 1.048 328 V CA 1.329 63.643 62.300 0.022 0.000 1.049 328 V CB -0.306 31.515 31.823 -0.004 0.000 0.672 328 V HN 0.729 nan 8.190 nan 0.000 0.457 329 N N 0.000 118.723 118.700 0.039 0.000 1.763 329 N HA 0.000 4.727 4.740 -0.021 0.000 0.220 329 N CA 0.000 53.068 53.050 0.030 0.000 0.885 329 N CB 0.000 38.498 38.487 0.019 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667