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 1uxk_1_C DATA FIRST_RESID 2 DATA SEQUENCE RKKISIIGAG FVGSTTAHWL AAKELGDIVL LDIVEGVPQG KALDLYEASP DATA SEQUENCE IEGFDVRVTG TNNYADTANS DVIVVTSGAX XXXXXXREDL IKVNADITRA DATA SEQUENCE CISQAAPLSP NAVIIMVNNP LDAMTYLAAE VSGFPKERVI GQAGVLDAAR DATA SEQUENCE YRTFIAMEAG VSVQDVQAML MGGHGDEMVP LPRFSTISGI PVSEFIAPDR DATA SEQUENCE LAQIVERTRK GGGEIVNLLK TGSAYYAPAA ATAQMVEAVL KDKKRVMPVA DATA SEQUENCE AYLTGQYGLN DIYFGVPVIL GAGGVEKILE LPLNEEEMAL LNASAKAVRA DATA SEQUENCE TLDTLKSL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.303 176.300 0.006 0.000 0.893 2 R CA 0.000 56.104 56.100 0.007 0.000 0.921 2 R CB 0.000 30.303 30.300 0.005 0.000 0.687 3 K N 1.834 122.236 120.400 0.004 0.000 2.276 3 K HA 0.156 4.476 4.320 0.000 0.000 0.259 3 K C -0.355 176.247 176.600 0.002 0.000 1.001 3 K CA 0.108 56.397 56.287 0.005 0.000 0.927 3 K CB 0.619 33.121 32.500 0.004 0.000 0.969 3 K HN 0.435 nan 8.250 nan 0.000 0.490 4 K N 1.778 122.183 120.400 0.007 0.000 2.471 4 K HA 0.370 4.690 4.320 0.000 0.000 0.252 4 K C -1.327 175.279 176.600 0.010 0.000 0.938 4 K CA -0.605 55.685 56.287 0.006 0.000 0.796 4 K CB 0.837 33.344 32.500 0.012 0.000 1.161 4 K HN 0.311 nan 8.250 nan 0.000 0.425 5 I N 2.264 122.836 120.570 0.003 0.000 2.436 5 I HA 0.267 4.437 4.170 0.000 0.000 0.289 5 I C -0.556 175.564 176.117 0.005 0.000 1.010 5 I CA -0.288 61.017 61.300 0.008 0.000 1.098 5 I CB 2.172 40.174 38.000 0.004 0.000 1.266 5 I HN 0.404 nan 8.210 nan 0.000 0.434 6 S N 6.367 122.076 115.700 0.014 0.000 2.437 6 S HA 0.656 5.126 4.470 0.000 0.000 0.305 6 S C -0.246 174.357 174.600 0.006 0.000 1.109 6 S CA -0.462 57.742 58.200 0.007 0.000 1.099 6 S CB 0.815 64.027 63.200 0.020 0.000 1.004 6 S HN 0.349 nan 8.310 nan 0.000 0.475 7 I N 4.304 124.869 120.570 -0.008 0.000 2.359 7 I HA 0.304 4.474 4.170 0.000 0.000 0.284 7 I C -0.695 175.409 176.117 -0.022 0.000 1.018 7 I CA -0.609 60.688 61.300 -0.005 0.000 1.173 7 I CB 0.879 38.878 38.000 -0.002 0.000 1.326 7 I HN 0.385 nan 8.210 nan 0.000 0.462 8 I N 5.688 126.254 120.570 -0.007 0.000 2.322 8 I HA 0.395 4.565 4.170 0.000 0.000 0.292 8 I C 0.847 176.957 176.117 -0.012 0.000 1.060 8 I CA -0.190 61.102 61.300 -0.014 0.000 1.309 8 I CB -0.029 38.001 38.000 0.051 0.000 1.415 8 I HN 0.840 nan 8.210 nan 0.000 0.492 9 G N 4.908 113.685 108.800 -0.037 0.000 3.224 9 G HA2 0.110 4.071 3.960 0.000 0.000 0.684 9 G HA3 0.110 4.071 3.960 0.000 0.000 0.684 9 G C 0.012 174.885 174.900 -0.045 0.000 1.180 9 G CA -0.360 44.721 45.100 -0.032 0.000 1.099 9 G HN 0.969 nan 8.290 nan 0.000 0.476 10 A N 1.629 124.408 122.820 -0.069 0.000 2.929 10 A HA 0.731 5.051 4.320 0.000 0.000 0.279 10 A C 1.526 179.030 177.584 -0.133 0.000 1.418 10 A CA 1.195 53.179 52.037 -0.087 0.000 1.035 10 A CB -0.281 18.664 19.000 -0.091 0.000 1.047 10 A HN 1.947 nan 8.150 nan 0.000 0.609 11 G N -0.991 107.737 108.800 -0.120 0.000 2.504 11 G HA2 0.390 4.350 3.960 0.000 0.000 0.257 11 G HA3 0.390 4.350 3.960 0.000 0.000 0.257 11 G C 0.614 175.366 174.900 -0.246 0.000 1.451 11 G CA -0.392 44.594 45.100 -0.190 0.000 1.059 11 G HN 0.176 nan 8.290 nan 0.000 0.550 12 F N -0.707 119.112 119.950 -0.220 0.000 2.069 12 F HA -0.113 4.414 4.527 0.000 0.000 0.298 12 F C 2.976 178.657 175.800 -0.199 0.000 1.113 12 F CA 1.398 59.162 58.000 -0.393 0.000 1.214 12 F CB -0.658 37.934 39.000 -0.681 0.000 0.978 12 F HN 0.014 nan 8.300 nan 0.000 0.474 13 V N -0.272 119.718 119.914 0.126 0.000 2.307 13 V HA -0.218 3.902 4.120 0.000 0.000 0.245 13 V C 2.669 178.820 176.094 0.095 0.000 1.045 13 V CA 1.982 64.366 62.300 0.141 0.000 1.024 13 V CB -1.571 30.325 31.823 0.122 0.000 0.651 13 V HN 0.481 nan 8.190 nan 0.000 0.449 14 G N 0.416 109.241 108.800 0.042 0.000 2.446 14 G HA2 -0.293 3.668 3.960 0.000 0.000 0.217 14 G HA3 -0.293 3.668 3.960 0.000 0.000 0.217 14 G C 1.890 176.802 174.900 0.019 0.000 1.168 14 G CA 1.517 46.631 45.100 0.024 0.000 0.771 14 G HN 0.640 nan 8.290 nan 0.000 0.551 15 S N 0.004 115.692 115.700 -0.019 0.000 2.368 15 S HA -0.101 4.369 4.470 0.000 0.000 0.224 15 S C 2.233 176.857 174.600 0.040 0.000 1.029 15 S CA 1.986 60.173 58.200 -0.022 0.000 0.988 15 S CB -0.816 62.327 63.200 -0.095 0.000 0.838 15 S HN 0.251 nan 8.310 nan 0.000 0.462 16 T N 1.953 116.547 114.554 0.067 0.000 2.867 16 T HA -0.033 4.317 4.350 0.000 0.000 0.268 16 T C 1.871 176.663 174.700 0.153 0.000 1.057 16 T CA 1.741 63.898 62.100 0.095 0.000 1.136 16 T CB -0.794 68.169 68.868 0.157 0.000 0.874 16 T HN 0.549 nan 8.240 nan 0.000 0.466 17 T N 1.829 116.502 114.554 0.197 0.000 2.821 17 T HA 0.051 4.402 4.350 0.000 0.000 0.267 17 T C 2.424 177.231 174.700 0.178 0.000 1.046 17 T CA 1.000 63.247 62.100 0.244 0.000 1.139 17 T CB -0.423 68.537 68.868 0.153 0.000 0.871 17 T HN 0.429 nan 8.240 nan 0.000 0.454 18 A N 0.853 123.735 122.820 0.102 0.000 1.902 18 A HA -0.173 4.147 4.320 0.000 0.000 0.217 18 A C 1.972 179.596 177.584 0.066 0.000 1.181 18 A CA 2.075 54.143 52.037 0.053 0.000 0.623 18 A CB -0.987 18.023 19.000 0.017 0.000 0.818 18 A HN 0.765 nan 8.150 nan 0.000 0.443 19 H N -2.420 116.617 119.070 -0.054 0.000 2.293 19 H HA -0.235 4.322 4.556 0.000 0.000 0.300 19 H C 2.065 177.325 175.328 -0.112 0.000 1.082 19 H CA 1.772 57.743 56.048 -0.129 0.000 1.308 19 H CB -0.205 29.433 29.762 -0.208 0.000 1.375 19 H HN 0.687 nan 8.280 nan 0.000 0.495 20 W N 0.850 122.216 121.300 0.109 0.000 2.335 20 W HA -0.166 4.494 4.660 0.000 0.000 0.311 20 W C 2.515 179.022 176.519 -0.021 0.000 1.213 20 W CA 0.723 58.076 57.345 0.012 0.000 1.274 20 W CB -0.189 29.259 29.460 -0.019 0.000 1.148 20 W HN 0.206 nan 8.180 nan 0.000 0.498 21 L N -0.210 121.130 121.223 0.195 0.000 2.056 21 L HA -0.178 4.162 4.340 0.000 0.000 0.207 21 L C 2.678 179.483 176.870 -0.108 0.000 1.078 21 L CA 1.175 56.042 54.840 0.044 0.000 0.749 21 L CB -1.313 40.762 42.059 0.026 0.000 0.901 21 L HN 0.005 nan 8.230 nan 0.000 0.433 22 A N 0.256 122.944 122.820 -0.221 0.000 1.908 22 A HA -0.193 4.128 4.320 0.000 0.000 0.218 22 A C 2.517 179.505 177.584 -0.994 0.000 1.181 22 A CA 1.779 53.440 52.037 -0.626 0.000 0.627 22 A CB -0.702 17.889 19.000 -0.681 0.000 0.818 22 A HN 0.403 nan 8.150 nan 0.000 0.445 23 A N -0.386 122.115 122.820 -0.531 0.000 2.019 23 A HA -0.122 4.198 4.320 0.000 0.000 0.219 23 A C 1.977 179.520 177.584 -0.067 0.000 1.164 23 A CA 1.662 53.563 52.037 -0.227 0.000 0.644 23 A CB -0.338 18.729 19.000 0.111 0.000 0.805 23 A HN 0.569 nan 8.150 nan 0.000 0.449 24 K N -0.953 119.408 120.400 -0.065 0.000 2.426 24 K HA 0.074 4.394 4.320 0.000 0.000 0.193 24 K C 0.182 176.766 176.600 -0.026 0.000 1.028 24 K CA 0.412 56.696 56.287 -0.005 0.000 1.047 24 K CB 0.186 32.696 32.500 0.017 0.000 0.821 24 K HN 0.569 nan 8.250 nan 0.000 0.513 25 E N 0.949 121.091 120.200 -0.097 0.000 2.297 25 E HA -0.220 4.130 4.350 0.000 0.000 0.228 25 E C 0.167 176.751 176.600 -0.026 0.000 1.213 25 E CA -0.151 56.219 56.400 -0.049 0.000 0.712 25 E CB -1.153 28.578 29.700 0.050 0.000 1.202 25 E HN 0.359 nan 8.360 nan 0.000 0.376 26 L N -0.817 120.381 121.223 -0.043 0.000 2.418 26 L HA 0.217 4.557 4.340 0.000 0.000 0.218 26 L C 1.303 178.162 176.870 -0.019 0.000 1.125 26 L CA 0.882 55.710 54.840 -0.021 0.000 0.835 26 L CB 0.347 42.395 42.059 -0.017 0.000 0.953 26 L HN 0.441 nan 8.230 nan 0.000 0.454 27 G N -1.633 107.147 108.800 -0.033 0.000 2.320 27 G HA2 0.027 3.987 3.960 0.000 0.000 0.297 27 G HA3 0.027 3.987 3.960 0.000 0.000 0.297 27 G C -1.879 172.996 174.900 -0.042 0.000 1.344 27 G CA -0.915 44.170 45.100 -0.026 0.000 0.851 27 G HN -0.190 nan 8.290 nan 0.000 0.567 28 D N -0.086 120.294 120.400 -0.033 0.000 2.399 28 D HA 0.411 5.051 4.640 0.000 0.000 0.241 28 D C 0.134 176.407 176.300 -0.044 0.000 1.133 28 D CA 0.716 54.688 54.000 -0.046 0.000 0.890 28 D CB 1.591 42.376 40.800 -0.026 0.000 1.201 28 D HN 0.335 nan 8.370 nan 0.000 0.432 29 I N 1.257 121.791 120.570 -0.060 0.000 2.436 29 I HA 0.191 4.361 4.170 0.000 0.000 0.289 29 I C -0.502 175.594 176.117 -0.035 0.000 1.010 29 I CA -0.913 60.360 61.300 -0.046 0.000 1.098 29 I CB 2.176 40.141 38.000 -0.059 0.000 1.266 29 I HN -0.086 nan 8.210 nan 0.000 0.434 30 V N 7.317 127.216 119.914 -0.024 0.000 2.378 30 V HA 0.400 4.520 4.120 0.000 0.000 0.288 30 V C -0.124 175.948 176.094 -0.036 0.000 1.016 30 V CA -0.491 61.794 62.300 -0.026 0.000 0.840 30 V CB 1.810 33.620 31.823 -0.022 0.000 0.994 30 V HN 0.489 nan 8.190 nan 0.000 0.431 31 L N 5.943 127.141 121.223 -0.041 0.000 2.272 31 L HA 0.592 4.933 4.340 0.000 0.000 0.289 31 L C -0.453 176.368 176.870 -0.082 0.000 1.032 31 L CA -0.212 54.596 54.840 -0.052 0.000 0.810 31 L CB 1.476 43.509 42.059 -0.043 0.000 1.205 31 L HN 0.529 nan 8.230 nan 0.000 0.422 32 L N 4.019 125.175 121.223 -0.112 0.000 2.342 32 L HA 0.661 5.001 4.340 0.000 0.000 0.271 32 L C -1.176 175.598 176.870 -0.160 0.000 1.008 32 L CA -0.202 54.531 54.840 -0.180 0.000 0.818 32 L CB 1.909 43.779 42.059 -0.315 0.000 1.296 32 L HN 0.569 nan 8.230 nan 0.000 0.427 33 D N 2.068 122.373 120.400 -0.158 0.000 2.599 33 D HA 0.259 4.899 4.640 0.000 0.000 0.252 33 D C 0.484 176.725 176.300 -0.098 0.000 1.232 33 D CA -0.374 53.560 54.000 -0.109 0.000 0.819 33 D CB 2.004 42.753 40.800 -0.085 0.000 1.401 33 D HN 0.612 nan 8.370 nan 0.000 0.429 34 I N -1.079 119.459 120.570 -0.053 0.000 3.030 34 I HA 0.163 4.333 4.170 0.000 0.000 0.270 34 I C 0.575 176.674 176.117 -0.029 0.000 1.211 34 I CA 0.041 61.325 61.300 -0.026 0.000 1.479 34 I CB 0.085 38.089 38.000 0.007 0.000 1.105 34 I HN -0.078 nan 8.210 nan 0.000 0.447 35 V N 3.225 123.116 119.914 -0.038 0.000 2.508 35 V HA 0.112 4.232 4.120 0.000 0.000 0.281 35 V C 0.422 176.490 176.094 -0.043 0.000 1.041 35 V CA -0.257 62.021 62.300 -0.037 0.000 1.016 35 V CB 0.615 32.411 31.823 -0.044 0.000 0.984 35 V HN 0.296 nan 8.190 nan 0.000 0.478 36 E N 2.848 123.028 120.200 -0.034 0.000 2.373 36 E HA 0.407 4.757 4.350 0.000 0.000 0.267 36 E C 1.273 177.850 176.600 -0.037 0.000 1.032 36 E CA 0.763 57.143 56.400 -0.034 0.000 0.889 36 E CB 0.903 30.588 29.700 -0.025 0.000 0.984 36 E HN 0.957 nan 8.360 nan 0.000 0.425 37 G N 1.545 110.322 108.800 -0.038 0.000 2.550 37 G HA2 -0.385 3.575 3.960 0.000 0.000 0.233 37 G HA3 -0.385 3.575 3.960 0.000 0.000 0.233 37 G C 1.174 176.046 174.900 -0.048 0.000 1.170 37 G CA 0.327 45.404 45.100 -0.038 0.000 0.693 37 G HN 0.436 nan 8.290 nan 0.000 0.512 38 V N 3.609 123.489 119.914 -0.058 0.000 2.231 38 V HA -0.178 3.943 4.120 0.000 0.000 0.248 38 V C 1.055 177.104 176.094 -0.075 0.000 1.054 38 V CA 3.232 65.487 62.300 -0.075 0.000 1.015 38 V CB -1.285 30.485 31.823 -0.087 0.000 0.638 38 V HN 0.580 nan 8.190 nan 0.000 0.444 39 P HA -0.158 nan 4.420 nan 0.000 0.217 39 P C 1.425 178.699 177.300 -0.044 0.000 1.151 39 P CA 1.374 64.435 63.100 -0.064 0.000 0.828 39 P CB 0.004 31.661 31.700 -0.071 0.000 0.788 40 Q N 0.142 119.919 119.800 -0.038 0.000 2.124 40 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 40 Q C 2.553 178.543 176.000 -0.017 0.000 0.977 40 Q CA 2.107 57.897 55.803 -0.021 0.000 0.850 40 Q CB -1.417 27.307 28.738 -0.022 0.000 0.901 40 Q HN 0.304 nan 8.270 nan 0.000 0.429 41 G N 0.601 109.383 108.800 -0.030 0.000 2.394 41 G HA2 -0.226 3.734 3.960 0.000 0.000 0.214 41 G HA3 -0.226 3.734 3.960 0.000 0.000 0.214 41 G C 1.200 176.084 174.900 -0.026 0.000 1.176 41 G CA 0.533 45.615 45.100 -0.029 0.000 0.786 41 G HN 0.218 nan 8.290 nan 0.000 0.533 42 K N 0.597 120.973 120.400 -0.040 0.000 2.097 42 K HA 0.091 4.411 4.320 0.000 0.000 0.205 42 K C 2.919 179.514 176.600 -0.009 0.000 1.050 42 K CA 0.920 57.183 56.287 -0.040 0.000 0.938 42 K CB -0.174 32.284 32.500 -0.070 0.000 0.718 42 K HN 0.258 nan 8.250 nan 0.000 0.442 43 A N 1.432 124.254 122.820 0.003 0.000 1.877 43 A HA -0.153 4.168 4.320 0.000 0.000 0.216 43 A C 2.103 179.747 177.584 0.100 0.000 1.186 43 A CA 1.144 53.206 52.037 0.040 0.000 0.620 43 A CB -0.524 18.498 19.000 0.037 0.000 0.822 43 A HN 0.217 nan 8.150 nan 0.000 0.443 44 L N 0.293 121.561 121.223 0.075 0.000 2.046 44 L HA -0.149 4.191 4.340 0.000 0.000 0.208 44 L C 1.992 178.904 176.870 0.069 0.000 1.077 44 L CA 2.694 57.581 54.840 0.078 0.000 0.747 44 L CB -0.699 41.368 42.059 0.012 0.000 0.896 44 L HN 0.477 nan 8.230 nan 0.000 0.432 45 D N -0.704 119.716 120.400 0.034 0.000 2.092 45 D HA -0.244 4.396 4.640 0.000 0.000 0.193 45 D C 2.161 178.486 176.300 0.041 0.000 0.994 45 D CA 1.705 55.716 54.000 0.018 0.000 0.828 45 D CB -0.232 40.566 40.800 -0.004 0.000 0.963 45 D HN 0.291 nan 8.370 nan 0.000 0.450 46 L N -0.296 120.960 121.223 0.054 0.000 2.093 46 L HA -0.095 4.245 4.340 0.000 0.000 0.208 46 L C 2.269 179.255 176.870 0.193 0.000 1.085 46 L CA 1.559 56.442 54.840 0.071 0.000 0.755 46 L CB -1.025 41.053 42.059 0.032 0.000 0.904 46 L HN 0.239 nan 8.230 nan 0.000 0.435 47 Y N 0.187 120.520 120.300 0.054 0.000 2.224 47 Y HA -0.245 4.305 4.550 0.000 0.000 0.289 47 Y C 2.188 178.089 175.900 0.002 0.000 1.146 47 Y CA 1.386 59.526 58.100 0.068 0.000 1.182 47 Y CB 0.211 38.694 38.460 0.038 0.000 0.983 47 Y HN 0.350 nan 8.280 nan 0.000 0.524 48 E N -0.185 120.113 120.200 0.163 0.000 2.418 48 E HA -0.115 4.235 4.350 0.000 0.000 0.197 48 E C 1.811 178.407 176.600 -0.006 0.000 1.026 48 E CA 0.429 56.844 56.400 0.026 0.000 0.862 48 E CB 0.020 29.709 29.700 -0.019 0.000 0.799 48 E HN 0.499 nan 8.360 nan 0.000 0.518 49 A N 1.119 123.942 122.820 0.005 0.000 2.178 49 A HA -0.040 4.280 4.320 0.000 0.000 0.211 49 A C 2.217 179.646 177.584 -0.260 0.000 1.157 49 A CA 0.673 52.668 52.037 -0.070 0.000 0.780 49 A CB -0.168 18.818 19.000 -0.022 0.000 0.828 49 A HN 0.264 nan 8.150 nan 0.000 0.476 50 S N 0.931 116.419 115.700 -0.354 0.000 2.383 50 S HA -0.094 4.376 4.470 0.000 0.000 0.229 50 S C -0.452 173.823 174.600 -0.542 0.000 1.030 50 S CA 1.581 59.248 58.200 -0.889 0.000 1.002 50 S CB -1.618 61.283 63.200 -0.498 0.000 0.829 50 S HN 0.408 nan 8.310 nan 0.000 0.467 51 P HA 0.115 nan 4.420 nan 0.000 0.221 51 P C 1.319 178.526 177.300 -0.156 0.000 1.150 51 P CA 0.750 63.752 63.100 -0.163 0.000 0.800 51 P CB -0.123 31.520 31.700 -0.095 0.000 0.787 52 I N -0.619 119.851 120.570 -0.167 0.000 2.233 52 I HA -0.157 4.013 4.170 0.000 0.000 0.243 52 I C 2.137 178.184 176.117 -0.117 0.000 1.093 52 I CA 1.305 62.536 61.300 -0.114 0.000 1.380 52 I CB -0.474 37.475 38.000 -0.085 0.000 1.067 52 I HN -0.102 nan 8.210 nan 0.000 0.413 53 E N 0.578 120.658 120.200 -0.199 0.000 2.216 53 E HA -0.008 4.342 4.350 0.000 0.000 0.192 53 E C 1.658 178.196 176.600 -0.104 0.000 0.988 53 E CA 0.972 57.303 56.400 -0.115 0.000 0.834 53 E CB -0.056 29.625 29.700 -0.031 0.000 0.772 53 E HN 0.548 nan 8.360 nan 0.000 0.479 54 G N 1.498 110.153 108.800 -0.241 0.000 2.141 54 G HA2 -0.238 3.722 3.960 0.000 0.000 0.231 54 G HA3 -0.238 3.722 3.960 0.000 0.000 0.231 54 G C 0.008 174.884 174.900 -0.040 0.000 0.984 54 G CA 0.200 45.231 45.100 -0.116 0.000 0.660 54 G HN 0.225 nan 8.290 nan 0.000 0.525 55 F N 0.230 120.189 119.950 0.016 0.000 2.422 55 F HA 0.760 5.287 4.527 0.000 0.000 0.333 55 F C -0.326 175.473 175.800 -0.003 0.000 1.095 55 F CA -2.759 55.246 58.000 0.007 0.000 1.038 55 F CB 1.251 40.254 39.000 0.005 0.000 1.156 55 F HN -0.084 nan 8.300 nan 0.000 0.483 56 D N 3.830 124.378 120.400 0.246 0.000 2.499 56 D HA 0.332 4.972 4.640 0.000 0.000 0.225 56 D C -0.784 175.593 176.300 0.129 0.000 1.124 56 D CA 0.210 54.299 54.000 0.149 0.000 0.938 56 D CB 1.582 42.433 40.800 0.086 0.000 1.014 56 D HN 0.595 nan 8.370 nan 0.000 0.517 57 V N -0.003 119.986 119.914 0.125 0.000 2.638 57 V HA 0.534 4.654 4.120 0.000 0.000 0.306 57 V C -0.275 175.640 176.094 -0.299 0.000 1.052 57 V CA -1.152 61.122 62.300 -0.043 0.000 0.885 57 V CB 2.301 34.077 31.823 -0.079 0.000 0.999 57 V HN 0.158 nan 8.190 nan 0.000 0.424 58 R N 3.195 123.536 120.500 -0.264 0.000 2.242 58 R HA 0.623 4.963 4.340 0.000 0.000 0.334 58 R C -0.995 175.120 176.300 -0.308 0.000 1.071 58 R CA -0.356 55.520 56.100 -0.375 0.000 0.922 58 R CB 1.506 31.750 30.300 -0.094 0.000 1.023 58 R HN 0.724 nan 8.270 nan 0.000 0.458 59 V N 3.367 123.016 119.914 -0.441 0.000 2.334 59 V HA 0.316 4.436 4.120 0.000 0.000 0.281 59 V C 0.188 176.305 176.094 0.038 0.000 1.016 59 V CA -0.697 61.515 62.300 -0.146 0.000 0.832 59 V CB 1.399 33.159 31.823 -0.106 0.000 0.999 59 V HN 0.876 nan 8.190 nan 0.000 0.439 60 T N 1.337 115.910 114.554 0.030 0.000 2.893 60 T HA 0.818 5.168 4.350 0.000 0.000 0.291 60 T C 0.001 174.710 174.700 0.015 0.000 1.028 60 T CA -0.546 61.589 62.100 0.058 0.000 0.995 60 T CB 2.061 70.963 68.868 0.057 0.000 1.051 60 T HN 0.823 nan 8.240 nan 0.000 0.470 61 G N -0.001 108.805 108.800 0.010 0.000 2.400 61 G HA2 0.649 4.609 3.960 0.000 0.000 0.333 61 G HA3 0.649 4.609 3.960 0.000 0.000 0.333 61 G C -0.837 174.043 174.900 -0.033 0.000 1.143 61 G CA -0.657 44.430 45.100 -0.021 0.000 0.914 61 G HN 0.957 nan 8.290 nan 0.000 0.480 62 T N -1.040 113.477 114.554 -0.061 0.000 2.769 62 T HA 0.386 4.736 4.350 0.000 0.000 0.306 62 T C -0.186 174.450 174.700 -0.107 0.000 1.400 62 T CA -0.666 61.392 62.100 -0.071 0.000 1.007 62 T CB 1.271 70.097 68.868 -0.070 0.000 1.392 62 T HN 0.435 nan 8.240 nan 0.000 0.500 63 N N 0.884 119.526 118.700 -0.098 0.000 2.159 63 N HA 0.242 4.982 4.740 0.000 0.000 0.217 63 N C -0.583 174.856 175.510 -0.117 0.000 1.223 63 N CA -0.369 52.613 53.050 -0.112 0.000 0.896 63 N CB 0.517 38.968 38.487 -0.060 0.000 1.064 63 N HN 0.301 nan 8.380 nan 0.000 0.518 64 N N 0.375 119.012 118.700 -0.105 0.000 2.424 64 N HA 0.115 4.855 4.740 0.000 0.000 0.271 64 N C -0.083 175.384 175.510 -0.072 0.000 0.985 64 N CA -0.267 52.756 53.050 -0.046 0.000 0.921 64 N CB 0.701 39.184 38.487 -0.006 0.000 1.149 64 N HN 0.044 nan 8.380 nan 0.000 0.492 65 Y N 2.071 122.370 120.300 -0.001 0.000 2.483 65 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 65 Y C 2.151 178.053 175.900 0.004 0.000 1.143 65 Y CA 1.289 59.388 58.100 -0.001 0.000 1.289 65 Y CB -0.004 38.454 38.460 -0.003 0.000 0.983 65 Y HN 0.748 nan 8.280 nan 0.000 0.556 66 A N -0.242 122.657 122.820 0.132 0.000 2.019 66 A HA -0.170 4.150 4.320 0.000 0.000 0.219 66 A C 1.745 179.362 177.584 0.055 0.000 1.164 66 A CA 1.814 53.901 52.037 0.084 0.000 0.644 66 A CB -0.425 18.610 19.000 0.059 0.000 0.805 66 A HN 0.323 nan 8.150 nan 0.000 0.449 67 D N -0.497 119.922 120.400 0.030 0.000 2.371 67 D HA -0.063 4.577 4.640 0.000 0.000 0.221 67 D C 1.708 178.018 176.300 0.016 0.000 0.986 67 D CA 1.577 55.585 54.000 0.013 0.000 0.899 67 D CB -0.189 40.605 40.800 -0.010 0.000 0.902 67 D HN 0.648 nan 8.370 nan 0.000 0.530 68 T N -2.301 112.274 114.554 0.035 0.000 3.086 68 T HA 0.400 4.750 4.350 0.000 0.000 0.250 68 T C 0.913 175.651 174.700 0.064 0.000 1.074 68 T CA -0.331 61.796 62.100 0.046 0.000 0.988 68 T CB 0.188 69.098 68.868 0.071 0.000 0.988 68 T HN 0.030 nan 8.240 nan 0.000 0.530 69 A N 2.281 125.139 122.820 0.062 0.000 2.531 69 A HA 0.320 4.640 4.320 0.000 0.000 0.236 69 A C 0.933 178.547 177.584 0.049 0.000 1.062 69 A CA -0.118 51.955 52.037 0.060 0.000 0.760 69 A CB -0.467 18.564 19.000 0.050 0.000 0.995 69 A HN 0.581 nan 8.150 nan 0.000 0.501 70 N N 0.191 118.922 118.700 0.052 0.000 2.735 70 N HA -0.139 4.601 4.740 0.000 0.000 0.248 70 N C -0.251 175.284 175.510 0.042 0.000 1.083 70 N CA 1.226 54.301 53.050 0.042 0.000 0.703 70 N CB -1.529 36.975 38.487 0.029 0.000 1.005 70 N HN 0.600 nan 8.380 nan 0.000 0.550 71 S N 0.168 115.901 115.700 0.055 0.000 2.592 71 S HA 0.151 4.621 4.470 0.000 0.000 0.271 71 S C 1.210 175.842 174.600 0.053 0.000 1.326 71 S CA -0.608 57.622 58.200 0.049 0.000 1.024 71 S CB 1.276 64.509 63.200 0.055 0.000 0.921 71 S HN 0.114 nan 8.310 nan 0.000 0.527 72 D N 0.502 120.926 120.400 0.041 0.000 2.240 72 D HA 0.085 4.725 4.640 0.000 0.000 0.206 72 D C -0.004 176.327 176.300 0.051 0.000 0.963 72 D CA 0.971 54.995 54.000 0.039 0.000 0.863 72 D CB 0.382 41.197 40.800 0.025 0.000 0.973 72 D HN 0.176 nan 8.370 nan 0.000 0.501 73 V N 1.380 121.323 119.914 0.048 0.000 2.808 73 V HA 0.358 4.478 4.120 0.000 0.000 0.308 73 V C -0.619 175.503 176.094 0.046 0.000 1.099 73 V CA -0.708 61.622 62.300 0.050 0.000 0.920 73 V CB 2.938 34.782 31.823 0.035 0.000 1.014 73 V HN -0.108 nan 8.190 nan 0.000 0.425 74 I N 4.176 124.774 120.570 0.047 0.000 2.382 74 I HA 0.500 4.670 4.170 0.000 0.000 0.286 74 I C -0.658 175.470 176.117 0.019 0.000 1.002 74 I CA -0.814 60.506 61.300 0.033 0.000 1.135 74 I CB 1.993 40.009 38.000 0.026 0.000 1.288 74 I HN 0.258 nan 8.210 nan 0.000 0.448 75 V N 7.295 127.220 119.914 0.019 0.000 2.394 75 V HA 0.352 4.473 4.120 0.000 0.000 0.282 75 V C -0.028 176.074 176.094 0.014 0.000 1.031 75 V CA -0.633 61.676 62.300 0.016 0.000 0.881 75 V CB 2.004 33.841 31.823 0.023 0.000 0.982 75 V HN 0.386 nan 8.190 nan 0.000 0.451 76 V N 4.574 124.492 119.914 0.008 0.000 2.334 76 V HA 0.440 4.560 4.120 0.000 0.000 0.281 76 V C 0.542 176.644 176.094 0.014 0.000 1.016 76 V CA -0.171 62.135 62.300 0.009 0.000 0.832 76 V CB 1.387 33.206 31.823 -0.007 0.000 0.999 76 V HN 1.032 nan 8.190 nan 0.000 0.439 77 T N -1.252 113.312 114.554 0.017 0.000 3.533 77 T HA 0.099 4.449 4.350 0.000 0.000 0.275 77 T C 0.875 175.584 174.700 0.015 0.000 1.000 77 T CA 0.266 62.379 62.100 0.022 0.000 1.015 77 T CB 0.254 69.139 68.868 0.030 0.000 1.153 77 T HN 0.608 nan 8.240 nan 0.000 0.504 78 S N -0.314 115.395 115.700 0.015 0.000 2.556 78 S HA 0.414 4.884 4.470 0.000 0.000 0.216 78 S C 1.337 175.946 174.600 0.014 0.000 0.970 78 S CA -0.236 57.972 58.200 0.013 0.000 0.912 78 S CB -0.154 63.060 63.200 0.024 0.000 0.790 78 S HN 0.751 nan 8.310 nan 0.000 0.504 79 G N 1.137 109.946 108.800 0.016 0.000 2.614 79 G HA2 0.530 4.490 3.960 0.000 0.000 0.239 79 G HA3 0.530 4.490 3.960 0.000 0.000 0.239 79 G C 0.108 175.017 174.900 0.015 0.000 1.240 79 G CA -0.109 45.000 45.100 0.014 0.000 0.842 79 G HN 0.645 nan 8.290 nan 0.000 0.584 89 E N -0.448 119.757 120.200 0.008 0.000 5.171 89 E HA -0.351 3.999 4.350 0.000 0.000 0.184 89 E C 0.253 176.857 176.600 0.007 0.000 1.101 89 E CA 2.232 58.636 56.400 0.007 0.000 2.026 89 E CB -1.470 28.234 29.700 0.005 0.000 1.810 89 E HN 0.493 nan 8.360 nan 0.000 0.414 90 D N 0.234 120.638 120.400 0.006 0.000 2.084 90 D HA -0.129 4.512 4.640 0.000 0.000 0.196 90 D C 2.028 178.332 176.300 0.006 0.000 0.985 90 D CA 1.541 55.544 54.000 0.006 0.000 0.826 90 D CB -0.311 40.492 40.800 0.005 0.000 0.978 90 D HN 0.308 nan 8.370 nan 0.000 0.456 91 L N 1.315 122.542 121.223 0.007 0.000 2.012 91 L HA -0.147 4.193 4.340 0.000 0.000 0.210 91 L C 2.274 179.150 176.870 0.009 0.000 1.073 91 L CA 1.384 56.228 54.840 0.007 0.000 0.748 91 L CB -0.491 41.572 42.059 0.007 0.000 0.891 91 L HN -0.017 nan 8.230 nan 0.000 0.431 92 I N -0.528 120.048 120.570 0.011 0.000 2.179 92 I HA -0.325 3.845 4.170 0.000 0.000 0.242 92 I C 2.596 178.719 176.117 0.011 0.000 1.088 92 I CA 1.769 63.077 61.300 0.012 0.000 1.357 92 I CB -0.513 37.494 38.000 0.012 0.000 1.051 92 I HN 0.325 nan 8.210 nan 0.000 0.409 93 K N 1.090 121.495 120.400 0.009 0.000 2.026 93 K HA -0.146 4.175 4.320 0.000 0.000 0.208 93 K C 2.124 178.728 176.600 0.007 0.000 1.048 93 K CA 1.415 57.707 56.287 0.008 0.000 0.929 93 K CB 0.010 32.514 32.500 0.006 0.000 0.713 93 K HN 0.083 nan 8.250 nan 0.000 0.439 94 V N 2.351 122.269 119.914 0.007 0.000 2.287 94 V HA -0.279 3.841 4.120 0.000 0.000 0.248 94 V C 1.991 178.089 176.094 0.007 0.000 1.053 94 V CA 2.014 64.319 62.300 0.007 0.000 1.027 94 V CB -0.593 31.233 31.823 0.007 0.000 0.646 94 V HN 0.432 nan 8.190 nan 0.000 0.447 95 N N 0.119 118.824 118.700 0.008 0.000 2.331 95 N HA -0.038 4.702 4.740 0.000 0.000 0.180 95 N C 1.870 177.384 175.510 0.007 0.000 1.019 95 N CA 1.356 54.411 53.050 0.009 0.000 0.881 95 N CB -0.172 38.321 38.487 0.011 0.000 0.972 95 N HN 0.505 nan 8.380 nan 0.000 0.435 96 A N 1.511 124.336 122.820 0.008 0.000 1.898 96 A HA -0.134 4.186 4.320 0.000 0.000 0.216 96 A C 1.826 179.411 177.584 0.002 0.000 1.181 96 A CA 1.352 53.394 52.037 0.007 0.000 0.620 96 A CB -0.252 18.755 19.000 0.011 0.000 0.819 96 A HN 0.103 nan 8.150 nan 0.000 0.442 97 D N -0.054 120.348 120.400 0.002 0.000 2.144 97 D HA -0.082 4.558 4.640 0.000 0.000 0.200 97 D C 1.919 178.218 176.300 -0.002 0.000 0.978 97 D CA 1.101 55.100 54.000 -0.001 0.000 0.833 97 D CB -0.225 40.576 40.800 0.002 0.000 0.961 97 D HN 0.521 nan 8.370 nan 0.000 0.470 98 I N 0.893 121.465 120.570 0.003 0.000 2.233 98 I HA -0.204 3.966 4.170 0.000 0.000 0.243 98 I C 2.359 178.478 176.117 0.004 0.000 1.093 98 I CA 0.960 62.265 61.300 0.009 0.000 1.380 98 I CB -0.349 37.659 38.000 0.014 0.000 1.067 98 I HN -0.056 nan 8.210 nan 0.000 0.413 99 T N 0.387 114.938 114.554 -0.003 0.000 2.684 99 T HA -0.240 4.111 4.350 0.000 0.000 0.267 99 T C 1.942 176.621 174.700 -0.035 0.000 1.036 99 T CA 1.696 63.786 62.100 -0.017 0.000 1.148 99 T CB -0.313 68.544 68.868 -0.018 0.000 0.863 99 T HN 0.221 nan 8.240 nan 0.000 0.436 100 R N 1.722 122.204 120.500 -0.031 0.000 2.094 100 R HA -0.077 4.263 4.340 0.000 0.000 0.239 100 R C 2.445 178.706 176.300 -0.065 0.000 1.137 100 R CA 1.986 58.059 56.100 -0.044 0.000 0.943 100 R CB -0.952 29.332 30.300 -0.028 0.000 0.850 100 R HN 0.329 nan 8.270 nan 0.000 0.433 101 A N -0.097 122.692 122.820 -0.052 0.000 1.883 101 A HA -0.188 4.132 4.320 0.000 0.000 0.217 101 A C 2.589 180.095 177.584 -0.130 0.000 1.186 101 A CA 1.711 53.704 52.037 -0.074 0.000 0.624 101 A CB -1.126 17.859 19.000 -0.026 0.000 0.822 101 A HN 0.619 nan 8.150 nan 0.000 0.444 102 C N -0.426 118.840 119.300 -0.057 0.000 2.436 102 C HA -0.082 4.378 4.460 0.000 0.000 0.277 102 C C 2.571 177.482 174.990 -0.133 0.000 1.241 102 C CA 0.856 59.861 59.018 -0.022 0.000 1.721 102 C CB -1.117 26.666 27.740 0.072 0.000 2.043 102 C HN 0.584 nan 8.230 nan 0.000 0.472 103 I N 2.366 122.863 120.570 -0.122 0.000 2.202 103 I HA -0.130 4.040 4.170 0.000 0.000 0.242 103 I C 2.699 178.699 176.117 -0.195 0.000 1.091 103 I CA 2.241 63.441 61.300 -0.165 0.000 1.368 103 I CB -1.701 36.199 38.000 -0.168 0.000 1.058 103 I HN 0.452 nan 8.210 nan 0.000 0.410 104 S N 0.591 116.185 115.700 -0.177 0.000 2.440 104 S HA -0.214 4.256 4.470 0.000 0.000 0.238 104 S C 1.746 176.222 174.600 -0.207 0.000 1.010 104 S CA 1.028 59.131 58.200 -0.161 0.000 0.972 104 S CB -0.419 62.706 63.200 -0.126 0.000 0.774 104 S HN 0.592 nan 8.310 nan 0.000 0.501 105 Q N 0.359 119.947 119.800 -0.352 0.000 2.324 105 Q HA 0.366 4.707 4.340 0.000 0.000 0.207 105 Q C 2.485 178.263 176.000 -0.371 0.000 0.928 105 Q CA 0.797 56.303 55.803 -0.496 0.000 0.890 105 Q CB -0.193 27.906 28.738 -1.065 0.000 1.001 105 Q HN 0.691 nan 8.270 nan 0.000 0.517 106 A N 1.237 123.886 122.820 -0.286 0.000 1.878 106 A HA 0.131 4.452 4.320 0.000 0.000 0.213 106 A C 2.292 179.872 177.584 -0.007 0.000 1.192 106 A CA 1.096 53.128 52.037 -0.010 0.000 0.619 106 A CB -0.691 18.375 19.000 0.111 0.000 0.837 106 A HN 0.308 nan 8.150 nan 0.000 0.446 107 A N 0.693 123.454 122.820 -0.097 0.000 1.873 107 A HA -0.115 4.205 4.320 0.000 0.000 0.218 107 A C 0.182 177.857 177.584 0.152 0.000 1.193 107 A CA 2.172 54.151 52.037 -0.097 0.000 0.629 107 A CB -1.891 16.873 19.000 -0.392 0.000 0.826 107 A HN 0.423 nan 8.150 nan 0.000 0.447 108 P HA -0.121 nan 4.420 nan 0.000 0.219 108 P C 1.182 178.536 177.300 0.091 0.000 1.146 108 P CA 0.899 64.056 63.100 0.096 0.000 0.808 108 P CB -0.105 31.613 31.700 0.030 0.000 0.779 109 L N -2.439 118.834 121.223 0.082 0.000 2.418 109 L HA 0.047 4.387 4.340 0.000 0.000 0.218 109 L C 0.526 177.453 176.870 0.095 0.000 1.125 109 L CA 0.913 55.800 54.840 0.079 0.000 0.835 109 L CB -0.183 41.925 42.059 0.082 0.000 0.953 109 L HN -0.172 nan 8.230 nan 0.000 0.454 110 S N -0.096 115.690 115.700 0.144 0.000 2.128 110 S HA 0.222 4.693 4.470 0.000 0.000 0.157 110 S C -1.661 173.084 174.600 0.242 0.000 1.650 110 S CA -0.759 57.534 58.200 0.154 0.000 1.269 110 S CB 0.889 64.179 63.200 0.149 0.000 1.227 110 S HN 0.042 nan 8.310 nan 0.000 0.405 111 P HA -0.107 nan 4.420 nan 0.000 0.219 111 P C 0.461 177.536 177.300 -0.375 0.000 1.146 111 P CA 1.199 64.232 63.100 -0.111 0.000 0.808 111 P CB 0.148 31.791 31.700 -0.095 0.000 0.779 112 N N -0.539 118.075 118.700 -0.143 0.000 2.270 112 N HA 0.162 4.902 4.740 0.000 0.000 0.198 112 N C 0.778 176.270 175.510 -0.030 0.000 1.117 112 N CA -0.003 52.965 53.050 -0.137 0.000 0.845 112 N CB 0.283 38.726 38.487 -0.074 0.000 0.980 112 N HN 0.145 nan 8.380 nan 0.000 0.486 113 A N 0.479 123.358 122.820 0.099 0.000 2.313 113 A HA 0.450 4.770 4.320 0.000 0.000 0.261 113 A C 0.249 177.978 177.584 0.242 0.000 1.090 113 A CA -0.231 51.911 52.037 0.176 0.000 0.807 113 A CB 0.716 19.839 19.000 0.205 0.000 1.055 113 A HN -0.023 nan 8.150 nan 0.000 0.492 114 V N 2.013 122.022 119.914 0.158 0.000 2.394 114 V HA 0.285 4.405 4.120 0.000 0.000 0.282 114 V C -0.107 176.054 176.094 0.112 0.000 1.031 114 V CA -0.094 62.292 62.300 0.144 0.000 0.881 114 V CB 1.085 32.960 31.823 0.086 0.000 0.982 114 V HN 0.638 nan 8.190 nan 0.000 0.451 115 I N 6.090 126.714 120.570 0.090 0.000 2.331 115 I HA 0.429 4.599 4.170 0.000 0.000 0.292 115 I C -0.368 175.750 176.117 0.002 0.000 0.998 115 I CA -0.182 61.120 61.300 0.004 0.000 1.267 115 I CB 1.233 39.168 38.000 -0.108 0.000 1.386 115 I HN 0.420 nan 8.210 nan 0.000 0.476 116 I N 6.911 127.481 120.570 -0.001 0.000 2.390 116 I HA 0.262 4.432 4.170 0.000 0.000 0.283 116 I C -0.110 175.999 176.117 -0.012 0.000 1.016 116 I CA -0.581 60.720 61.300 0.001 0.000 1.151 116 I CB 1.529 39.537 38.000 0.014 0.000 1.293 116 I HN 0.534 nan 8.210 nan 0.000 0.458 117 M N 6.705 126.286 119.600 -0.031 0.000 2.250 117 M HA 0.297 4.778 4.480 0.000 0.000 0.344 117 M C -0.058 176.239 176.300 -0.004 0.000 1.150 117 M CA 0.489 55.769 55.300 -0.033 0.000 1.147 117 M CB 1.362 33.918 32.600 -0.074 0.000 1.498 117 M HN 0.427 nan 8.290 nan 0.000 0.461 118 V N 1.950 121.871 119.914 0.011 0.000 3.305 118 V HA 0.190 4.310 4.120 0.000 0.000 0.247 118 V C 0.357 176.479 176.094 0.047 0.000 1.426 118 V CA -0.096 62.226 62.300 0.037 0.000 1.162 118 V CB -0.441 31.407 31.823 0.041 0.000 0.961 118 V HN 0.870 nan 8.190 nan 0.000 0.449 119 N N 2.553 121.270 118.700 0.028 0.000 2.294 119 N HA -0.009 4.731 4.740 0.000 0.000 0.248 119 N C -0.468 175.066 175.510 0.040 0.000 1.242 119 N CA 0.277 53.343 53.050 0.027 0.000 0.848 119 N CB 0.231 38.726 38.487 0.013 0.000 1.084 119 N HN 0.335 nan 8.380 nan 0.000 0.457 120 N N 1.788 120.509 118.700 0.034 0.000 2.492 120 N HA 0.305 5.045 4.740 0.000 0.000 0.289 120 N C -2.513 173.017 175.510 0.033 0.000 1.133 120 N CA -1.411 51.666 53.050 0.045 0.000 0.961 120 N CB 1.103 39.590 38.487 0.000 0.000 1.186 120 N HN 0.348 nan 8.380 nan 0.000 0.493 121 P HA -0.018 nan 4.420 nan 0.000 0.269 121 P C 1.314 178.664 177.300 0.083 0.000 1.252 121 P CA -0.313 62.833 63.100 0.076 0.000 0.780 121 P CB 0.800 32.536 31.700 0.060 0.000 0.829 122 L N 4.013 125.315 121.223 0.132 0.000 1.965 122 L HA -0.249 4.091 4.340 0.000 0.000 0.226 122 L C 1.393 178.281 176.870 0.030 0.000 1.083 122 L CA 2.492 57.382 54.840 0.084 0.000 0.790 122 L CB -1.205 40.916 42.059 0.103 0.000 0.898 122 L HN 0.287 nan 8.230 nan 0.000 0.439 123 D N -0.173 120.246 120.400 0.031 0.000 2.116 123 D HA -0.175 4.465 4.640 0.000 0.000 0.193 123 D C 2.126 178.498 176.300 0.120 0.000 0.998 123 D CA 1.725 55.777 54.000 0.087 0.000 0.836 123 D CB -0.089 40.774 40.800 0.105 0.000 0.951 123 D HN 0.539 nan 8.370 nan 0.000 0.449 124 A N 0.702 123.576 122.820 0.091 0.000 1.898 124 A HA -0.136 4.184 4.320 0.000 0.000 0.216 124 A C 2.147 179.778 177.584 0.078 0.000 1.181 124 A CA 1.263 53.352 52.037 0.087 0.000 0.620 124 A CB -0.336 18.691 19.000 0.045 0.000 0.819 124 A HN 0.083 nan 8.150 nan 0.000 0.442 125 M N -0.185 119.434 119.600 0.030 0.000 2.229 125 M HA -0.072 4.408 4.480 0.000 0.000 0.264 125 M C 2.036 178.293 176.300 -0.072 0.000 1.063 125 M CA 1.739 57.037 55.300 -0.003 0.000 1.114 125 M CB -1.849 30.748 32.600 -0.004 0.000 1.387 125 M HN 0.426 nan 8.290 nan 0.000 0.420 126 T N -0.590 113.876 114.554 -0.147 0.000 2.857 126 T HA -0.153 4.198 4.350 0.000 0.000 0.266 126 T C 1.693 176.044 174.700 -0.582 0.000 1.048 126 T CA 0.992 62.856 62.100 -0.392 0.000 1.139 126 T CB -0.418 68.137 68.868 -0.522 0.000 0.874 126 T HN 0.307 nan 8.240 nan 0.000 0.455 127 Y N 1.658 121.693 120.300 -0.441 0.000 2.145 127 Y HA -0.076 4.474 4.550 0.000 0.000 0.286 127 Y C 2.127 177.987 175.900 -0.067 0.000 1.145 127 Y CA 0.851 58.888 58.100 -0.106 0.000 1.148 127 Y CB -0.503 38.073 38.460 0.192 0.000 0.981 127 Y HN 0.088 nan 8.280 nan 0.000 0.507 128 L N 0.519 121.838 121.223 0.159 0.000 2.083 128 L HA -0.102 4.238 4.340 0.000 0.000 0.209 128 L C 2.383 179.221 176.870 -0.053 0.000 1.083 128 L CA 2.117 57.008 54.840 0.085 0.000 0.752 128 L CB -1.242 40.853 42.059 0.060 0.000 0.899 128 L HN 0.253 nan 8.230 nan 0.000 0.433 129 A N -0.653 122.094 122.820 -0.123 0.000 1.933 129 A HA -0.057 4.263 4.320 0.000 0.000 0.218 129 A C 2.431 179.891 177.584 -0.206 0.000 1.175 129 A CA 1.622 53.555 52.037 -0.174 0.000 0.628 129 A CB -1.024 17.859 19.000 -0.196 0.000 0.814 129 A HN 0.561 nan 8.150 nan 0.000 0.444 130 A N -0.496 122.192 122.820 -0.221 0.000 1.930 130 A HA -0.118 4.202 4.320 0.000 0.000 0.217 130 A C 1.992 179.472 177.584 -0.173 0.000 1.175 130 A CA 1.676 53.604 52.037 -0.181 0.000 0.627 130 A CB -0.457 18.451 19.000 -0.153 0.000 0.815 130 A HN 0.636 nan 8.150 nan 0.000 0.443 131 E N -0.318 119.770 120.200 -0.187 0.000 2.051 131 E HA -0.132 4.218 4.350 0.000 0.000 0.192 131 E C 1.852 178.407 176.600 -0.076 0.000 0.991 131 E CA 1.528 57.855 56.400 -0.122 0.000 0.799 131 E CB -0.076 29.598 29.700 -0.043 0.000 0.748 131 E HN 0.317 nan 8.360 nan 0.000 0.449 132 V N 0.840 120.705 119.914 -0.083 0.000 2.453 132 V HA -0.208 3.912 4.120 0.000 0.000 0.247 132 V C 2.438 178.472 176.094 -0.100 0.000 1.048 132 V CA 1.774 64.026 62.300 -0.081 0.000 1.049 132 V CB -0.290 31.480 31.823 -0.089 0.000 0.672 132 V HN 0.401 nan 8.190 nan 0.000 0.457 133 S N 0.137 115.741 115.700 -0.160 0.000 2.414 133 S HA 0.118 4.588 4.470 0.000 0.000 0.227 133 S C 1.882 176.516 174.600 0.057 0.000 1.022 133 S CA 1.036 59.108 58.200 -0.214 0.000 0.958 133 S CB 0.040 62.852 63.200 -0.646 0.000 0.797 133 S HN 1.167 nan 8.310 nan 0.000 0.493 134 G N 0.448 109.279 108.800 0.053 0.000 2.184 134 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 134 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 134 G C -0.061 174.971 174.900 0.219 0.000 0.975 134 G CA 0.230 45.392 45.100 0.103 0.000 0.642 134 G HN 0.444 nan 8.290 nan 0.000 0.536 135 F N 1.337 121.252 119.950 -0.058 0.000 2.496 135 F HA 0.442 4.969 4.527 0.000 0.000 0.344 135 F C -1.176 174.593 175.800 -0.051 0.000 1.155 135 F CA -2.279 55.695 58.000 -0.044 0.000 1.302 135 F CB -0.075 38.905 39.000 -0.033 0.000 1.159 135 F HN -0.123 nan 8.300 nan 0.000 0.595 136 P HA 0.026 nan 4.420 nan 0.000 0.266 136 P C 0.498 177.840 177.300 0.071 0.000 1.195 136 P CA -0.117 63.002 63.100 0.031 0.000 0.768 136 P CB 0.579 32.275 31.700 -0.006 0.000 0.838 137 K N 2.387 122.800 120.400 0.021 0.000 2.160 137 K HA -0.191 4.129 4.320 0.000 0.000 0.206 137 K C 1.342 178.018 176.600 0.127 0.000 1.047 137 K CA 1.716 58.033 56.287 0.051 0.000 0.930 137 K CB -0.299 32.177 32.500 -0.040 0.000 0.720 137 K HN 0.480 nan 8.250 nan 0.000 0.450 138 E N 0.229 120.484 120.200 0.092 0.000 2.265 138 E HA -0.099 4.251 4.350 0.000 0.000 0.196 138 E C 1.359 178.024 176.600 0.108 0.000 0.996 138 E CA 0.820 57.275 56.400 0.092 0.000 0.832 138 E CB -0.054 29.680 29.700 0.057 0.000 0.756 138 E HN 0.209 nan 8.360 nan 0.000 0.491 139 R N 0.112 120.688 120.500 0.126 0.000 2.388 139 R HA 0.205 4.545 4.340 0.000 0.000 0.247 139 R C -0.591 175.818 176.300 0.183 0.000 0.931 139 R CA 0.025 56.218 56.100 0.154 0.000 1.082 139 R CB 0.868 31.267 30.300 0.164 0.000 1.135 139 R HN -0.068 nan 8.270 nan 0.000 0.525 140 V N 3.374 123.387 119.914 0.165 0.000 2.398 140 V HA 0.376 4.496 4.120 0.000 0.000 0.282 140 V C -0.113 176.066 176.094 0.142 0.000 1.014 140 V CA -0.777 61.582 62.300 0.098 0.000 0.838 140 V CB 1.315 33.164 31.823 0.043 0.000 1.018 140 V HN 0.151 nan 8.190 nan 0.000 0.432 141 I N 1.289 121.908 120.570 0.082 0.000 3.108 141 I HA 1.079 5.249 4.170 0.000 0.000 0.312 141 I C 0.127 176.255 176.117 0.018 0.000 1.095 141 I CA -0.935 60.435 61.300 0.116 0.000 1.000 141 I CB 2.665 40.735 38.000 0.117 0.000 1.229 141 I HN 0.552 nan 8.210 nan 0.000 0.454 142 G N 1.531 110.354 108.800 0.038 0.000 2.524 142 G HA2 0.441 4.401 3.960 0.000 0.000 0.310 142 G HA3 0.441 4.401 3.960 0.000 0.000 0.310 142 G C -1.646 173.256 174.900 0.002 0.000 1.279 142 G CA -0.406 44.692 45.100 -0.003 0.000 0.974 142 G HN 0.603 nan 8.290 nan 0.000 0.484 143 Q N 0.467 120.267 119.800 -0.001 0.000 2.278 143 Q HA 0.661 5.002 4.340 0.000 0.000 0.257 143 Q C 0.101 176.094 176.000 -0.011 0.000 0.928 143 Q CA 0.092 55.892 55.803 -0.005 0.000 0.932 143 Q CB 1.503 30.247 28.738 0.008 0.000 1.221 143 Q HN 0.742 nan 8.270 nan 0.000 0.434 144 A N 3.125 125.913 122.820 -0.053 0.000 1.428 144 A HA 0.175 4.496 4.320 0.000 0.000 0.209 144 A C 1.267 178.782 177.584 -0.115 0.000 1.887 144 A CA 0.676 52.649 52.037 -0.106 0.000 1.545 144 A CB -0.753 18.051 19.000 -0.326 0.000 1.456 144 A HN 0.682 nan 8.150 nan 0.000 0.330 145 G N 0.288 109.007 108.800 -0.135 0.000 2.422 145 G HA2 0.016 3.976 3.960 0.000 0.000 0.218 145 G HA3 0.016 3.976 3.960 0.000 0.000 0.218 145 G C 1.408 176.257 174.900 -0.084 0.000 1.146 145 G CA 1.737 46.762 45.100 -0.125 0.000 0.769 145 G HN 0.495 nan 8.290 nan 0.000 0.547 146 V N 0.672 120.545 119.914 -0.067 0.000 2.343 146 V HA -0.130 3.990 4.120 0.000 0.000 0.247 146 V C 2.649 178.707 176.094 -0.061 0.000 1.051 146 V CA 1.656 63.918 62.300 -0.062 0.000 1.036 146 V CB -0.345 31.441 31.823 -0.061 0.000 0.654 146 V HN 0.390 nan 8.190 nan 0.000 0.451 147 L N 0.365 121.562 121.223 -0.044 0.000 2.027 147 L HA -0.125 4.215 4.340 0.000 0.000 0.206 147 L C 2.116 178.967 176.870 -0.032 0.000 1.074 147 L CA 2.080 56.902 54.840 -0.032 0.000 0.745 147 L CB -1.030 41.037 42.059 0.014 0.000 0.898 147 L HN 0.275 nan 8.230 nan 0.000 0.433 148 D N 0.184 120.572 120.400 -0.019 0.000 2.123 148 D HA -0.168 4.472 4.640 0.000 0.000 0.196 148 D C 2.155 178.443 176.300 -0.020 0.000 0.992 148 D CA 1.617 55.610 54.000 -0.011 0.000 0.833 148 D CB -0.180 40.604 40.800 -0.026 0.000 0.954 148 D HN 0.533 nan 8.370 nan 0.000 0.455 149 A N 0.991 123.788 122.820 -0.038 0.000 1.969 149 A HA 0.015 4.335 4.320 0.000 0.000 0.218 149 A C 2.312 179.896 177.584 0.000 0.000 1.169 149 A CA 1.868 53.901 52.037 -0.007 0.000 0.635 149 A CB -0.503 18.478 19.000 -0.031 0.000 0.810 149 A HN 0.230 nan 8.150 nan 0.000 0.445 150 A N -0.007 122.775 122.820 -0.064 0.000 1.902 150 A HA -0.157 4.163 4.320 0.000 0.000 0.217 150 A C 2.264 179.721 177.584 -0.211 0.000 1.181 150 A CA 1.458 53.425 52.037 -0.116 0.000 0.623 150 A CB -0.444 18.484 19.000 -0.121 0.000 0.818 150 A HN 0.543 nan 8.150 nan 0.000 0.443 151 R N -2.141 118.210 120.500 -0.248 0.000 2.073 151 R HA -0.148 4.192 4.340 0.000 0.000 0.234 151 R C 2.204 177.995 176.300 -0.847 0.000 1.134 151 R CA 1.691 57.443 56.100 -0.580 0.000 0.952 151 R CB -0.650 29.437 30.300 -0.354 0.000 0.850 151 R HN 0.686 nan 8.270 nan 0.000 0.433 152 Y N 1.935 121.989 120.300 -0.410 0.000 2.128 152 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 152 Y C 2.227 178.024 175.900 -0.172 0.000 1.154 152 Y CA 1.662 59.660 58.100 -0.170 0.000 1.149 152 Y CB -0.094 38.343 38.460 -0.038 0.000 0.976 152 Y HN -0.109 nan 8.280 nan 0.000 0.505 153 R N -0.880 119.537 120.500 -0.137 0.000 2.096 153 R HA -0.119 4.221 4.340 0.000 0.000 0.235 153 R C 2.200 178.352 176.300 -0.247 0.000 1.127 153 R CA 1.827 57.815 56.100 -0.187 0.000 0.968 153 R CB -0.630 29.621 30.300 -0.082 0.000 0.861 153 R HN 0.295 nan 8.270 nan 0.000 0.440 154 T N 0.894 115.256 114.554 -0.320 0.000 2.708 154 T HA -0.105 4.246 4.350 0.000 0.000 0.266 154 T C 1.356 175.966 174.700 -0.151 0.000 1.037 154 T CA 1.333 63.270 62.100 -0.272 0.000 1.146 154 T CB -0.224 68.426 68.868 -0.363 0.000 0.865 154 T HN 0.056 nan 8.240 nan 0.000 0.435 155 F N 1.167 121.043 119.950 -0.123 0.000 2.134 155 F HA 0.016 4.543 4.527 0.000 0.000 0.299 155 F C 2.288 177.978 175.800 -0.183 0.000 1.097 155 F CA -0.254 57.667 58.000 -0.131 0.000 1.264 155 F CB -1.087 37.844 39.000 -0.116 0.000 1.001 155 F HN 0.109 nan 8.300 nan 0.000 0.479 156 I N 0.339 120.829 120.570 -0.134 0.000 2.179 156 I HA -0.254 3.916 4.170 0.000 0.000 0.242 156 I C 2.652 178.679 176.117 -0.148 0.000 1.088 156 I CA 1.491 62.663 61.300 -0.213 0.000 1.357 156 I CB -1.781 35.987 38.000 -0.388 0.000 1.051 156 I HN 0.088 nan 8.210 nan 0.000 0.409 157 A N 0.701 123.434 122.820 -0.145 0.000 1.883 157 A HA -0.231 4.089 4.320 0.000 0.000 0.217 157 A C 2.409 179.954 177.584 -0.065 0.000 1.186 157 A CA 1.785 53.751 52.037 -0.118 0.000 0.624 157 A CB -0.584 18.351 19.000 -0.108 0.000 0.822 157 A HN 0.350 nan 8.150 nan 0.000 0.444 158 M N -1.342 118.242 119.600 -0.028 0.000 2.065 158 M HA -0.202 4.278 4.480 0.000 0.000 0.259 158 M C 2.264 178.563 176.300 -0.001 0.000 1.069 158 M CA 2.164 57.466 55.300 0.003 0.000 1.110 158 M CB -0.397 32.234 32.600 0.051 0.000 1.328 158 M HN 0.500 nan 8.290 nan 0.000 0.405 159 E N 0.610 120.809 120.200 -0.002 0.000 2.047 159 E HA -0.095 4.256 4.350 0.000 0.000 0.191 159 E C 1.801 178.406 176.600 0.008 0.000 0.987 159 E CA 1.848 58.248 56.400 0.000 0.000 0.799 159 E CB -0.204 29.494 29.700 -0.003 0.000 0.752 159 E HN 0.409 nan 8.360 nan 0.000 0.449 160 A N -0.393 122.419 122.820 -0.013 0.000 2.119 160 A HA 0.253 4.573 4.320 0.000 0.000 0.217 160 A C 1.654 179.252 177.584 0.022 0.000 1.153 160 A CA 1.033 53.081 52.037 0.018 0.000 0.692 160 A CB -0.783 18.152 19.000 -0.109 0.000 0.799 160 A HN 0.542 nan 8.150 nan 0.000 0.458 161 G N -0.851 107.945 108.800 -0.008 0.000 2.256 161 G HA2 0.005 3.965 3.960 0.000 0.000 0.272 161 G HA3 0.005 3.965 3.960 0.000 0.000 0.272 161 G C 0.119 175.011 174.900 -0.013 0.000 1.076 161 G CA 0.694 45.793 45.100 -0.001 0.000 0.882 161 G HN 1.833 nan 8.290 nan 0.000 0.497 162 V N -3.358 116.525 119.914 -0.052 0.000 3.141 162 V HA 0.927 5.047 4.120 0.000 0.000 0.312 162 V C 0.720 176.773 176.094 -0.068 0.000 1.157 162 V CA -0.309 61.952 62.300 -0.066 0.000 1.041 162 V CB 1.535 33.280 31.823 -0.131 0.000 1.071 162 V HN 1.351 nan 8.190 nan 0.000 0.441 163 S N 0.379 116.044 115.700 -0.059 0.000 2.560 163 S HA 0.159 4.629 4.470 0.000 0.000 0.284 163 S C 1.164 175.721 174.600 -0.072 0.000 1.327 163 S CA 0.022 58.191 58.200 -0.053 0.000 1.055 163 S CB 1.060 64.237 63.200 -0.039 0.000 0.868 163 S HN 1.997 nan 8.310 nan 0.000 0.506 164 V N 3.311 123.185 119.914 -0.067 0.000 2.913 164 V HA -0.093 4.028 4.120 0.000 0.000 0.260 164 V C 1.953 178.003 176.094 -0.073 0.000 1.098 164 V CA 1.443 63.695 62.300 -0.080 0.000 1.121 164 V CB -1.131 30.645 31.823 -0.078 0.000 0.714 164 V HN 0.914 nan 8.190 nan 0.000 0.487 165 Q N 0.234 119.999 119.800 -0.058 0.000 2.436 165 Q HA -0.072 4.268 4.340 0.000 0.000 0.209 165 Q C 0.906 176.877 176.000 -0.048 0.000 0.965 165 Q CA 1.208 56.982 55.803 -0.048 0.000 0.910 165 Q CB -0.015 28.701 28.738 -0.035 0.000 0.980 165 Q HN 0.704 nan 8.270 nan 0.000 0.491 166 D N -0.251 120.112 120.400 -0.062 0.000 2.402 166 D HA 0.098 4.738 4.640 0.000 0.000 0.216 166 D C -0.501 175.746 176.300 -0.087 0.000 1.128 166 D CA 0.180 54.142 54.000 -0.064 0.000 0.833 166 D CB 1.052 41.813 40.800 -0.066 0.000 0.971 166 D HN -0.080 nan 8.370 nan 0.000 0.503 167 V N 1.205 121.066 119.914 -0.089 0.000 2.417 167 V HA 0.370 4.490 4.120 0.000 0.000 0.291 167 V C -0.065 176.004 176.094 -0.043 0.000 1.024 167 V CA -0.654 61.590 62.300 -0.093 0.000 0.861 167 V CB 2.213 33.958 31.823 -0.131 0.000 0.985 167 V HN -0.129 nan 8.190 nan 0.000 0.436 168 Q N 2.287 122.084 119.800 -0.005 0.000 2.423 168 Q HA 0.895 5.235 4.340 0.000 0.000 0.278 168 Q C -0.856 175.195 176.000 0.086 0.000 1.097 168 Q CA -0.742 55.078 55.803 0.028 0.000 0.809 168 Q CB 2.965 31.716 28.738 0.022 0.000 1.391 168 Q HN 0.959 nan 8.270 nan 0.000 0.428 169 A N 1.496 124.371 122.820 0.092 0.000 2.604 169 A HA 0.748 5.069 4.320 0.000 0.000 0.295 169 A C -1.875 175.729 177.584 0.033 0.000 1.067 169 A CA -0.550 51.558 52.037 0.119 0.000 0.683 169 A CB 1.812 20.967 19.000 0.258 0.000 1.281 169 A HN 0.601 nan 8.150 nan 0.000 0.407 170 M N 1.463 121.070 119.600 0.012 0.000 2.465 170 M HA 0.850 5.330 4.480 0.000 0.000 0.316 170 M C -1.636 174.599 176.300 -0.109 0.000 1.121 170 M CA -1.037 54.231 55.300 -0.054 0.000 0.934 170 M CB 1.309 33.866 32.600 -0.072 0.000 1.692 170 M HN 1.037 nan 8.290 nan 0.000 0.444 171 L N 1.904 123.040 121.223 -0.145 0.000 2.568 171 L HA 0.864 5.205 4.340 0.000 0.000 0.257 171 L C -1.297 175.457 176.870 -0.193 0.000 1.024 171 L CA -0.799 53.938 54.840 -0.172 0.000 0.854 171 L CB 1.640 43.577 42.059 -0.203 0.000 1.460 171 L HN 0.822 nan 8.230 nan 0.000 0.409 172 M N -0.679 118.791 119.600 -0.216 0.000 2.907 172 M HA 0.887 5.367 4.480 0.000 0.000 0.282 172 M C 0.737 176.775 176.300 -0.436 0.000 1.259 172 M CA -0.149 54.973 55.300 -0.297 0.000 0.753 172 M CB 1.816 34.264 32.600 -0.255 0.000 1.744 172 M HN 1.168 nan 8.290 nan 0.000 0.434 173 G N -0.122 108.128 108.800 -0.915 0.000 2.650 173 G HA2 0.082 4.042 3.960 0.000 0.000 0.264 173 G HA3 0.082 4.042 3.960 0.000 0.000 0.264 173 G C -0.159 174.200 174.900 -0.903 0.000 1.263 173 G CA -0.143 44.150 45.100 -1.346 0.000 0.960 173 G HN 1.355 nan 8.290 nan 0.000 0.548 174 G N -2.106 106.396 108.800 -0.497 0.000 2.976 174 G HA2 0.622 4.582 3.960 0.000 0.000 0.276 174 G HA3 0.622 4.582 3.960 0.000 0.000 0.276 174 G C -0.879 173.837 174.900 -0.308 0.000 1.207 174 G CA 0.057 44.920 45.100 -0.395 0.000 0.803 174 G HN 0.897 nan 8.290 nan 0.000 0.572 175 H N -0.042 118.983 119.070 -0.075 0.000 2.547 175 H HA 0.450 5.006 4.556 0.000 0.000 0.362 175 H C 1.501 176.812 175.328 -0.027 0.000 1.181 175 H CA 0.743 56.765 56.048 -0.043 0.000 1.376 175 H CB 0.885 30.634 29.762 -0.023 0.000 1.488 175 H HN 1.122 nan 8.280 nan 0.000 0.583 176 G N 2.387 111.266 108.800 0.132 0.000 2.702 176 G HA2 -0.424 3.536 3.960 0.000 0.000 0.342 176 G HA3 -0.424 3.536 3.960 0.000 0.000 0.342 176 G C 0.983 175.909 174.900 0.043 0.000 1.258 176 G CA 0.932 46.076 45.100 0.073 0.000 0.990 176 G HN 0.686 nan 8.290 nan 0.000 0.548 177 D N 1.523 121.947 120.400 0.040 0.000 2.263 177 D HA -0.012 4.628 4.640 0.000 0.000 0.208 177 D C 2.297 178.612 176.300 0.026 0.000 0.971 177 D CA 1.398 55.416 54.000 0.031 0.000 0.867 177 D CB -0.175 40.644 40.800 0.031 0.000 0.929 177 D HN 0.764 nan 8.370 nan 0.000 0.492 178 E N -0.168 120.045 120.200 0.021 0.000 2.481 178 E HA 0.042 4.392 4.350 0.000 0.000 0.195 178 E C 0.944 177.508 176.600 -0.060 0.000 1.047 178 E CA -0.252 56.150 56.400 0.002 0.000 0.867 178 E CB 0.311 30.005 29.700 -0.009 0.000 0.858 178 E HN 0.246 nan 8.360 nan 0.000 0.513 179 M N 1.875 121.444 119.600 -0.053 0.000 2.228 179 M HA 0.080 4.560 4.480 0.000 0.000 0.351 179 M C -0.776 175.482 176.300 -0.069 0.000 1.233 179 M CA 0.102 55.346 55.300 -0.093 0.000 1.129 179 M CB 0.798 33.366 32.600 -0.055 0.000 1.604 179 M HN -0.222 nan 8.290 nan 0.000 0.457 180 V N 8.287 128.138 119.914 -0.105 0.000 2.257 180 V HA 0.358 4.478 4.120 0.000 0.000 0.269 180 V C -2.054 173.989 176.094 -0.085 0.000 1.040 180 V CA -1.389 60.874 62.300 -0.062 0.000 0.813 180 V CB 0.462 32.261 31.823 -0.040 0.000 1.065 180 V HN 0.729 nan 8.190 nan 0.000 0.457 181 P HA 0.301 nan 4.420 nan 0.000 0.275 181 P C -0.698 176.559 177.300 -0.073 0.000 1.228 181 P CA -0.163 62.868 63.100 -0.116 0.000 0.786 181 P CB 1.594 33.244 31.700 -0.082 0.000 0.927 182 L N 4.009 125.172 121.223 -0.100 0.000 2.502 182 L HA 0.247 4.587 4.340 0.000 0.000 0.249 182 L C -1.798 175.091 176.870 0.032 0.000 1.446 182 L CA -1.563 53.304 54.840 0.045 0.000 0.887 182 L CB 1.671 43.842 42.059 0.186 0.000 1.126 182 L HN 0.124 nan 8.230 nan 0.000 0.509 183 P HA -0.182 nan 4.420 nan 0.000 0.217 183 P C 1.584 178.920 177.300 0.059 0.000 1.148 183 P CA 1.131 64.281 63.100 0.084 0.000 0.828 183 P CB 0.125 31.897 31.700 0.120 0.000 0.783 184 R N -0.996 119.483 120.500 -0.034 0.000 2.152 184 R HA -0.080 4.260 4.340 0.000 0.000 0.232 184 R C 0.480 176.578 176.300 -0.337 0.000 1.117 184 R CA 1.075 57.044 56.100 -0.218 0.000 0.981 184 R CB -0.484 29.592 30.300 -0.373 0.000 0.870 184 R HN 0.123 nan 8.270 nan 0.000 0.451 185 F N 0.815 120.779 119.950 0.023 0.000 2.987 185 F HA 0.251 4.778 4.527 0.000 0.000 0.302 185 F C -0.334 175.486 175.800 0.033 0.000 1.221 185 F CA -0.408 57.605 58.000 0.021 0.000 1.307 185 F CB 0.731 39.731 39.000 -0.000 0.000 1.108 185 F HN -0.076 nan 8.300 nan 0.000 0.521 186 S N -0.834 114.972 115.700 0.176 0.000 2.548 186 S HA 0.882 5.352 4.470 0.000 0.000 0.276 186 S C -0.445 174.238 174.600 0.137 0.000 1.129 186 S CA -0.593 57.725 58.200 0.196 0.000 0.931 186 S CB 2.245 65.661 63.200 0.359 0.000 1.068 186 S HN 0.146 nan 8.310 nan 0.000 0.480 187 T N -0.629 113.983 114.554 0.097 0.000 2.843 187 T HA 0.715 5.065 4.350 0.000 0.000 0.302 187 T C -0.944 173.745 174.700 -0.018 0.000 1.232 187 T CA -0.886 61.250 62.100 0.061 0.000 1.009 187 T CB 1.021 69.933 68.868 0.073 0.000 1.254 187 T HN 0.688 nan 8.240 nan 0.000 0.504 188 I N 1.858 122.389 120.570 -0.065 0.000 2.382 188 I HA 0.364 4.534 4.170 0.000 0.000 0.285 188 I C 0.236 176.330 176.117 -0.038 0.000 1.007 188 I CA -0.707 60.482 61.300 -0.186 0.000 1.142 188 I CB 1.549 39.163 38.000 -0.642 0.000 1.289 188 I HN 0.952 nan 8.210 nan 0.000 0.453 189 S N 4.727 120.415 115.700 -0.021 0.000 3.549 189 S HA -0.223 4.247 4.470 0.000 0.000 0.366 189 S C 1.240 175.870 174.600 0.050 0.000 1.012 189 S CA 0.953 59.164 58.200 0.019 0.000 1.141 189 S CB -1.042 62.175 63.200 0.029 0.000 0.910 189 S HN 1.302 nan 8.310 nan 0.000 0.471 190 G N -0.698 108.132 108.800 0.051 0.000 2.179 190 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 190 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 190 G C 0.021 174.973 174.900 0.087 0.000 0.977 190 G CA 0.239 45.377 45.100 0.063 0.000 0.641 190 G HN 0.752 nan 8.290 nan 0.000 0.533 191 I N 1.921 122.572 120.570 0.134 0.000 2.336 191 I HA 0.343 4.513 4.170 0.000 0.000 0.292 191 I C -2.052 174.207 176.117 0.236 0.000 0.991 191 I CA -2.574 58.845 61.300 0.199 0.000 1.227 191 I CB 1.695 39.895 38.000 0.333 0.000 1.366 191 I HN -0.187 nan 8.210 nan 0.000 0.466 192 P HA -0.067 nan 4.420 nan 0.000 0.263 192 P C 0.993 178.447 177.300 0.257 0.000 1.175 192 P CA 0.133 63.319 63.100 0.144 0.000 0.761 192 P CB 0.597 32.340 31.700 0.071 0.000 0.794 193 V N 2.862 122.896 119.914 0.201 0.000 2.490 193 V HA -0.244 3.876 4.120 0.000 0.000 0.250 193 V C 2.172 178.418 176.094 0.254 0.000 1.061 193 V CA 2.609 65.043 62.300 0.223 0.000 1.064 193 V CB -1.307 30.595 31.823 0.131 0.000 0.670 193 V HN 0.700 nan 8.190 nan 0.000 0.461 194 S N -0.499 115.297 115.700 0.161 0.000 2.469 194 S HA -0.184 4.286 4.470 0.000 0.000 0.238 194 S C 1.665 176.312 174.600 0.078 0.000 0.998 194 S CA 1.146 59.409 58.200 0.104 0.000 0.957 194 S CB -0.322 62.912 63.200 0.057 0.000 0.764 194 S HN 0.626 nan 8.310 nan 0.000 0.514 195 E N 0.298 120.551 120.200 0.087 0.000 2.358 195 E HA 0.123 4.473 4.350 0.000 0.000 0.195 195 E C 0.886 177.353 176.600 -0.221 0.000 1.010 195 E CA 0.556 56.898 56.400 -0.097 0.000 0.856 195 E CB -0.158 29.420 29.700 -0.203 0.000 0.795 195 E HN 0.726 nan 8.360 nan 0.000 0.504 196 F N -0.309 119.640 119.950 -0.001 0.000 2.559 196 F HA 0.268 4.795 4.527 0.000 0.000 0.286 196 F C 1.146 176.942 175.800 -0.006 0.000 1.108 196 F CA 0.184 58.181 58.000 -0.005 0.000 1.436 196 F CB 0.679 39.673 39.000 -0.009 0.000 1.130 196 F HN -0.208 nan 8.300 nan 0.000 0.584 197 I N 0.034 120.716 120.570 0.186 0.000 2.466 197 I HA 0.488 4.658 4.170 0.000 0.000 0.289 197 I C -0.004 176.153 176.117 0.067 0.000 1.026 197 I CA -1.316 60.046 61.300 0.103 0.000 1.078 197 I CB 1.554 39.604 38.000 0.083 0.000 1.249 197 I HN -0.123 nan 8.210 nan 0.000 0.429 198 A N 7.493 130.339 122.820 0.043 0.000 2.492 198 A HA 0.254 4.574 4.320 0.000 0.000 0.236 198 A C -1.714 175.890 177.584 0.034 0.000 1.078 198 A CA -0.599 51.456 52.037 0.029 0.000 0.773 198 A CB -0.316 18.695 19.000 0.018 0.000 1.023 198 A HN 0.592 nan 8.150 nan 0.000 0.504 199 P HA -0.168 nan 4.420 nan 0.000 0.214 199 P C 0.634 177.952 177.300 0.030 0.000 1.163 199 P CA 1.642 64.761 63.100 0.031 0.000 0.889 199 P CB 0.087 31.800 31.700 0.022 0.000 0.790 200 D N -1.191 119.221 120.400 0.021 0.000 2.117 200 D HA -0.150 4.490 4.640 0.000 0.000 0.197 200 D C 2.101 178.411 176.300 0.017 0.000 0.987 200 D CA 1.085 55.095 54.000 0.017 0.000 0.829 200 D CB -0.424 40.382 40.800 0.010 0.000 0.961 200 D HN 0.001 nan 8.370 nan 0.000 0.460 201 R N 0.684 121.194 120.500 0.017 0.000 2.081 201 R HA -0.083 4.257 4.340 0.000 0.000 0.235 201 R C 2.128 178.442 176.300 0.024 0.000 1.131 201 R CA 0.668 56.775 56.100 0.012 0.000 0.960 201 R CB -0.778 29.530 30.300 0.013 0.000 0.856 201 R HN 0.119 nan 8.270 nan 0.000 0.436 202 L N 0.046 121.295 121.223 0.044 0.000 2.093 202 L HA 0.124 4.464 4.340 0.000 0.000 0.208 202 L C 2.021 178.945 176.870 0.091 0.000 1.085 202 L CA 2.016 56.901 54.840 0.075 0.000 0.755 202 L CB -0.842 41.272 42.059 0.092 0.000 0.904 202 L HN 0.256 nan 8.230 nan 0.000 0.435 203 A N -1.095 121.764 122.820 0.064 0.000 1.933 203 A HA -0.244 4.076 4.320 0.000 0.000 0.218 203 A C 2.156 179.769 177.584 0.049 0.000 1.175 203 A CA 1.727 53.800 52.037 0.059 0.000 0.628 203 A CB -0.502 18.521 19.000 0.038 0.000 0.814 203 A HN 0.642 nan 8.150 nan 0.000 0.444 204 Q N -0.510 119.305 119.800 0.025 0.000 2.084 204 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 204 Q C 2.021 178.016 176.000 -0.008 0.000 0.978 204 Q CA 1.487 57.288 55.803 -0.004 0.000 0.844 204 Q CB -0.335 28.386 28.738 -0.028 0.000 0.898 204 Q HN 0.729 nan 8.270 nan 0.000 0.426 205 I N 0.105 120.688 120.570 0.022 0.000 2.286 205 I HA -0.250 3.920 4.170 0.000 0.000 0.248 205 I C 2.181 178.420 176.117 0.204 0.000 1.115 205 I CA 0.799 62.136 61.300 0.062 0.000 1.392 205 I CB -0.194 37.856 38.000 0.084 0.000 1.065 205 I HN 0.052 nan 8.210 nan 0.000 0.418 206 V N 0.615 120.655 119.914 0.211 0.000 2.343 206 V HA -0.269 3.851 4.120 0.000 0.000 0.247 206 V C 2.503 178.680 176.094 0.137 0.000 1.051 206 V CA 2.011 64.439 62.300 0.214 0.000 1.036 206 V CB -0.534 31.374 31.823 0.142 0.000 0.654 206 V HN 0.392 nan 8.190 nan 0.000 0.451 207 E N 0.597 120.847 120.200 0.082 0.000 2.072 207 E HA -0.223 4.127 4.350 0.000 0.000 0.191 207 E C 2.349 178.977 176.600 0.045 0.000 0.985 207 E CA 1.454 57.883 56.400 0.049 0.000 0.801 207 E CB -0.348 29.364 29.700 0.020 0.000 0.750 207 E HN 0.447 nan 8.360 nan 0.000 0.452 208 R N -0.660 119.846 120.500 0.009 0.000 2.120 208 R HA -0.097 4.243 4.340 0.000 0.000 0.234 208 R C 1.882 178.276 176.300 0.158 0.000 1.123 208 R CA 1.789 57.858 56.100 -0.052 0.000 0.975 208 R CB -0.293 29.776 30.300 -0.385 0.000 0.866 208 R HN 0.194 nan 8.270 nan 0.000 0.446 209 T N 0.305 115.038 114.554 0.299 0.000 2.737 209 T HA -0.068 4.283 4.350 0.000 0.000 0.265 209 T C 1.734 176.551 174.700 0.195 0.000 1.038 209 T CA 1.178 63.500 62.100 0.370 0.000 1.144 209 T CB -0.127 68.956 68.868 0.358 0.000 0.866 209 T HN 0.338 nan 8.240 nan 0.000 0.434 210 R N 1.077 121.655 120.500 0.131 0.000 2.091 210 R HA -0.023 4.317 4.340 0.000 0.000 0.238 210 R C 1.957 178.306 176.300 0.083 0.000 1.136 210 R CA 1.227 57.378 56.100 0.085 0.000 0.959 210 R CB -0.108 30.227 30.300 0.059 0.000 0.856 210 R HN 0.322 nan 8.270 nan 0.000 0.437 211 K N -0.304 120.143 120.400 0.079 0.000 2.417 211 K HA 0.096 4.416 4.320 0.000 0.000 0.196 211 K C 1.641 178.288 176.600 0.078 0.000 1.023 211 K CA 0.171 56.493 56.287 0.060 0.000 1.122 211 K CB 0.750 33.270 32.500 0.033 0.000 0.850 211 K HN 0.235 nan 8.250 nan 0.000 0.521 212 G N 1.391 110.270 108.800 0.132 0.000 2.469 212 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 212 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 212 G C 1.426 176.386 174.900 0.101 0.000 1.150 212 G CA 1.158 46.361 45.100 0.171 0.000 0.763 212 G HN 0.428 nan 8.290 nan 0.000 0.561 213 G N 0.619 109.457 108.800 0.063 0.000 2.402 213 G HA2 0.101 4.061 3.960 0.000 0.000 0.216 213 G HA3 0.101 4.061 3.960 0.000 0.000 0.216 213 G C 1.776 176.680 174.900 0.007 0.000 1.162 213 G CA 1.294 46.404 45.100 0.017 0.000 0.777 213 G HN 0.597 nan 8.290 nan 0.000 0.539 214 G N 0.425 109.232 108.800 0.011 0.000 2.408 214 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 214 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 214 G C 1.498 176.404 174.900 0.010 0.000 1.150 214 G CA 1.145 46.248 45.100 0.005 0.000 0.776 214 G HN 0.546 nan 8.290 nan 0.000 0.542 215 E N 0.072 120.287 120.200 0.024 0.000 2.085 215 E HA -0.150 4.200 4.350 0.000 0.000 0.194 215 E C 2.364 178.976 176.600 0.020 0.000 0.994 215 E CA 0.903 57.317 56.400 0.023 0.000 0.801 215 E CB -0.085 29.638 29.700 0.039 0.000 0.743 215 E HN 0.339 nan 8.360 nan 0.000 0.453 216 I N 0.770 121.354 120.570 0.023 0.000 2.233 216 I HA -0.191 3.979 4.170 0.000 0.000 0.243 216 I C 2.529 178.644 176.117 -0.004 0.000 1.093 216 I CA 0.668 61.973 61.300 0.009 0.000 1.380 216 I CB -1.217 36.784 38.000 0.002 0.000 1.067 216 I HN 0.105 nan 8.210 nan 0.000 0.413 217 V N 1.871 121.782 119.914 -0.006 0.000 2.282 217 V HA -0.299 3.822 4.120 0.000 0.000 0.249 217 V C 2.307 178.397 176.094 -0.008 0.000 1.057 217 V CA 1.922 64.215 62.300 -0.012 0.000 1.032 217 V CB -0.888 30.927 31.823 -0.014 0.000 0.645 217 V HN 0.440 nan 8.190 nan 0.000 0.447 218 N N -0.061 118.637 118.700 -0.003 0.000 2.223 218 N HA -0.085 4.655 4.740 0.000 0.000 0.185 218 N C 1.755 177.264 175.510 -0.001 0.000 1.016 218 N CA 1.280 54.329 53.050 -0.002 0.000 0.863 218 N CB -0.260 38.227 38.487 -0.001 0.000 0.983 218 N HN 0.427 nan 8.380 nan 0.000 0.429 219 L N 0.408 121.631 121.223 0.000 0.000 2.095 219 L HA 0.012 4.353 4.340 0.000 0.000 0.204 219 L C 2.121 178.992 176.870 0.002 0.000 1.080 219 L CA 0.598 55.439 54.840 0.002 0.000 0.759 219 L CB -0.303 41.759 42.059 0.005 0.000 0.914 219 L HN 0.065 nan 8.230 nan 0.000 0.439 220 L N -0.829 120.393 121.223 -0.003 0.000 2.291 220 L HA -0.117 4.223 4.340 0.000 0.000 0.214 220 L C 1.511 178.378 176.870 -0.006 0.000 1.120 220 L CA 0.309 55.145 54.840 -0.006 0.000 0.799 220 L CB -0.204 41.841 42.059 -0.023 0.000 0.925 220 L HN 0.265 nan 8.230 nan 0.000 0.446 221 K N -1.663 118.733 120.400 -0.006 0.000 5.503 221 K HA -0.222 4.098 4.320 0.000 0.000 0.447 221 K C 0.769 177.366 176.600 -0.006 0.000 0.396 221 K CA 2.155 58.441 56.287 -0.003 0.000 1.904 221 K CB -2.073 30.429 32.500 0.003 0.000 0.786 221 K HN 0.534 nan 8.250 nan 0.000 0.639 222 T N -1.133 113.414 114.554 -0.011 0.000 2.807 222 T HA 0.633 4.983 4.350 0.000 0.000 0.279 222 T C 0.523 175.196 174.700 -0.045 0.000 0.993 222 T CA 0.525 62.617 62.100 -0.012 0.000 0.970 222 T CB 2.298 71.169 68.868 0.005 0.000 0.950 222 T HN 1.160 nan 8.240 nan 0.000 0.441 223 G N 2.554 111.330 108.800 -0.041 0.000 2.846 223 G HA2 0.165 4.125 3.960 0.000 0.000 0.660 223 G HA3 0.165 4.125 3.960 0.000 0.000 0.660 223 G C -0.210 174.645 174.900 -0.075 0.000 1.464 223 G CA -0.377 44.674 45.100 -0.081 0.000 0.891 223 G HN 1.853 nan 8.290 nan 0.000 0.552 224 S N -0.178 115.484 115.700 -0.063 0.000 2.798 224 S HA 0.940 5.410 4.470 0.000 0.000 0.312 224 S C 0.712 175.330 174.600 0.029 0.000 1.122 224 S CA 0.239 58.425 58.200 -0.023 0.000 0.949 224 S CB 1.443 64.633 63.200 -0.016 0.000 1.235 224 S HN 2.499 nan 8.310 nan 0.000 0.552 225 A N 0.186 123.015 122.820 0.016 0.000 2.507 225 A HA 0.486 4.806 4.320 0.000 0.000 0.235 225 A C 0.125 177.769 177.584 0.099 0.000 1.070 225 A CA 0.289 52.318 52.037 -0.014 0.000 0.768 225 A CB -0.654 18.333 19.000 -0.022 0.000 1.011 225 A HN 1.473 nan 8.150 nan 0.000 0.502 226 Y N -2.520 117.716 120.300 -0.107 0.000 2.449 226 Y HA 0.215 4.765 4.550 0.000 0.000 0.283 226 Y C 1.299 177.178 175.900 -0.035 0.000 1.079 226 Y CA -0.162 57.879 58.100 -0.098 0.000 1.099 226 Y CB -0.457 37.917 38.460 -0.142 0.000 1.354 226 Y HN 0.433 nan 8.280 nan 0.000 0.569 227 Y N 1.970 122.208 120.300 -0.105 0.000 2.089 227 Y HA -0.041 4.509 4.550 0.000 0.000 0.282 227 Y C 2.867 178.912 175.900 0.241 0.000 1.139 227 Y CA 2.135 60.318 58.100 0.138 0.000 1.123 227 Y CB -0.970 37.482 38.460 -0.013 0.000 0.980 227 Y HN 0.287 nan 8.280 nan 0.000 0.493 228 A N -0.059 122.889 122.820 0.213 0.000 1.873 228 A HA -0.089 4.231 4.320 0.000 0.000 0.215 228 A C -0.092 177.514 177.584 0.036 0.000 1.186 228 A CA 1.515 53.594 52.037 0.069 0.000 0.616 228 A CB -1.844 17.163 19.000 0.012 0.000 0.823 228 A HN 0.294 nan 8.150 nan 0.000 0.442 229 P HA -0.126 nan 4.420 nan 0.000 0.216 229 P C 1.691 179.041 177.300 0.083 0.000 1.150 229 P CA 1.964 65.105 63.100 0.068 0.000 0.837 229 P CB -0.060 31.693 31.700 0.088 0.000 0.786 230 A N -0.254 122.670 122.820 0.172 0.000 1.929 230 A HA -0.010 4.310 4.320 0.000 0.000 0.216 230 A C 2.284 179.917 177.584 0.082 0.000 1.176 230 A CA 1.747 53.930 52.037 0.244 0.000 0.628 230 A CB -1.518 17.757 19.000 0.457 0.000 0.816 230 A HN 0.173 nan 8.150 nan 0.000 0.444 231 A N 0.053 122.747 122.820 -0.210 0.000 1.902 231 A HA 0.161 4.481 4.320 0.000 0.000 0.217 231 A C 2.496 179.850 177.584 -0.384 0.000 1.181 231 A CA 2.049 53.597 52.037 -0.816 0.000 0.623 231 A CB -0.999 17.411 19.000 -0.983 0.000 0.818 231 A HN 1.002 nan 8.150 nan 0.000 0.443 232 A N -0.990 121.708 122.820 -0.204 0.000 1.902 232 A HA -0.089 4.231 4.320 0.000 0.000 0.217 232 A C 2.318 179.853 177.584 -0.083 0.000 1.181 232 A CA 2.330 54.291 52.037 -0.127 0.000 0.623 232 A CB -1.285 17.672 19.000 -0.072 0.000 0.818 232 A HN 0.430 nan 8.150 nan 0.000 0.443 233 T N 0.297 114.827 114.554 -0.041 0.000 2.708 233 T HA -0.007 4.343 4.350 0.000 0.000 0.266 233 T C 2.222 176.914 174.700 -0.014 0.000 1.037 233 T CA 1.579 63.675 62.100 -0.006 0.000 1.146 233 T CB -0.460 68.429 68.868 0.034 0.000 0.865 233 T HN 0.592 nan 8.240 nan 0.000 0.435 234 A N 1.099 123.904 122.820 -0.025 0.000 1.972 234 A HA -0.162 4.159 4.320 0.000 0.000 0.219 234 A C 2.238 179.791 177.584 -0.052 0.000 1.169 234 A CA 1.805 53.834 52.037 -0.014 0.000 0.635 234 A CB -0.693 18.317 19.000 0.018 0.000 0.810 234 A HN 0.569 nan 8.150 nan 0.000 0.446 235 Q N -1.022 118.717 119.800 -0.102 0.000 2.167 235 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 235 Q C 2.001 177.969 176.000 -0.052 0.000 0.970 235 Q CA 1.445 57.193 55.803 -0.092 0.000 0.855 235 Q CB -0.159 28.503 28.738 -0.125 0.000 0.911 235 Q HN 0.723 nan 8.270 nan 0.000 0.438 236 M N -0.794 118.782 119.600 -0.040 0.000 2.200 236 M HA -0.130 4.351 4.480 0.000 0.000 0.265 236 M C 2.068 178.364 176.300 -0.006 0.000 1.066 236 M CA 0.790 56.078 55.300 -0.019 0.000 1.127 236 M CB 0.124 32.717 32.600 -0.011 0.000 1.379 236 M HN 0.087 nan 8.290 nan 0.000 0.420 237 V N 0.542 120.454 119.914 -0.004 0.000 2.295 237 V HA -0.274 3.846 4.120 0.000 0.000 0.246 237 V C 2.254 178.349 176.094 0.002 0.000 1.049 237 V CA 2.157 64.460 62.300 0.006 0.000 1.024 237 V CB -0.792 31.038 31.823 0.011 0.000 0.648 237 V HN 0.538 nan 8.190 nan 0.000 0.447 238 E N 0.354 120.550 120.200 -0.007 0.000 2.118 238 E HA -0.248 4.102 4.350 0.000 0.000 0.195 238 E C 2.228 178.824 176.600 -0.006 0.000 0.992 238 E CA 1.396 57.791 56.400 -0.008 0.000 0.804 238 E CB -0.212 29.478 29.700 -0.017 0.000 0.741 238 E HN 0.559 nan 8.360 nan 0.000 0.458 239 A N 0.532 123.346 122.820 -0.009 0.000 1.908 239 A HA -0.164 4.156 4.320 0.000 0.000 0.218 239 A C 2.376 179.962 177.584 0.002 0.000 1.181 239 A CA 1.685 53.718 52.037 -0.006 0.000 0.627 239 A CB -0.624 18.372 19.000 -0.007 0.000 0.818 239 A HN 0.236 nan 8.150 nan 0.000 0.445 240 V N 0.004 119.923 119.914 0.007 0.000 2.283 240 V HA -0.193 3.927 4.120 0.000 0.000 0.243 240 V C 2.538 178.639 176.094 0.011 0.000 1.039 240 V CA 1.731 64.039 62.300 0.013 0.000 1.016 240 V CB -0.801 31.034 31.823 0.021 0.000 0.650 240 V HN 0.564 nan 8.190 nan 0.000 0.449 241 L N -0.370 120.859 121.223 0.009 0.000 2.079 241 L HA -0.191 4.149 4.340 0.000 0.000 0.210 241 L C 2.192 179.066 176.870 0.006 0.000 1.081 241 L CA 1.699 56.544 54.840 0.008 0.000 0.752 241 L CB -0.527 41.535 42.059 0.006 0.000 0.896 241 L HN 0.308 nan 8.230 nan 0.000 0.433 242 K N -0.713 119.689 120.400 0.004 0.000 2.372 242 K HA 0.009 4.329 4.320 0.000 0.000 0.200 242 K C -0.077 176.525 176.600 0.003 0.000 1.022 242 K CA -0.057 56.232 56.287 0.003 0.000 1.125 242 K CB 0.287 32.788 32.500 0.002 0.000 0.855 242 K HN 0.009 nan 8.250 nan 0.000 0.524 243 D N 1.909 122.312 120.400 0.004 0.000 2.686 243 D HA -0.179 4.461 4.640 0.000 0.000 0.235 243 D C 0.195 176.496 176.300 0.003 0.000 1.160 243 D CA 0.821 54.824 54.000 0.004 0.000 0.645 243 D CB -0.666 40.136 40.800 0.004 0.000 1.039 243 D HN 0.209 nan 8.370 nan 0.000 0.423 244 K N 0.574 120.975 120.400 0.001 0.000 2.439 244 K HA -0.053 4.268 4.320 0.000 0.000 0.197 244 K C 0.590 177.189 176.600 -0.001 0.000 1.041 244 K CA 0.460 56.746 56.287 -0.001 0.000 0.970 244 K CB 0.201 32.698 32.500 -0.005 0.000 0.773 244 K HN 0.143 nan 8.250 nan 0.000 0.479 245 K N 1.361 121.761 120.400 0.001 0.000 3.244 245 K HA -0.150 4.170 4.320 0.000 0.000 0.270 245 K C -0.929 175.670 176.600 -0.001 0.000 1.016 245 K CA 0.601 56.889 56.287 0.001 0.000 0.754 245 K CB -1.425 31.076 32.500 0.002 0.000 1.326 245 K HN 0.161 nan 8.250 nan 0.000 0.465 246 R N -0.028 120.470 120.500 -0.004 0.000 2.543 246 R HA 0.277 4.617 4.340 0.000 0.000 0.277 246 R C 0.502 176.798 176.300 -0.007 0.000 1.074 246 R CA -0.566 55.529 56.100 -0.008 0.000 1.076 246 R CB 0.615 30.906 30.300 -0.015 0.000 0.993 246 R HN 0.015 nan 8.270 nan 0.000 0.459 247 V N 5.825 125.734 119.914 -0.009 0.000 2.348 247 V HA 0.376 4.496 4.120 0.000 0.000 0.270 247 V C 0.374 176.457 176.094 -0.017 0.000 1.037 247 V CA -0.142 62.152 62.300 -0.010 0.000 0.872 247 V CB 0.400 32.219 31.823 -0.006 0.000 1.002 247 V HN 0.707 nan 8.190 nan 0.000 0.464 248 M N 5.277 124.865 119.600 -0.021 0.000 2.644 248 M HA 0.693 5.173 4.480 0.000 0.000 0.273 248 M C -3.190 173.088 176.300 -0.037 0.000 1.253 248 M CA -1.973 53.309 55.300 -0.031 0.000 0.852 248 M CB 2.823 35.404 32.600 -0.032 0.000 1.708 248 M HN 0.144 nan 8.290 nan 0.000 0.471 249 P HA 0.349 nan 4.420 nan 0.000 0.293 249 P C -1.093 176.170 177.300 -0.061 0.000 1.313 249 P CA -0.269 62.788 63.100 -0.072 0.000 0.787 249 P CB 1.225 32.861 31.700 -0.105 0.000 0.910 250 V N 0.692 120.584 119.914 -0.038 0.000 3.078 250 V HA 0.879 4.999 4.120 0.000 0.000 0.311 250 V C -0.597 175.507 176.094 0.017 0.000 1.138 250 V CA -1.589 60.704 62.300 -0.012 0.000 1.007 250 V CB 1.806 33.642 31.823 0.021 0.000 1.045 250 V HN 0.523 nan 8.190 nan 0.000 0.432 251 A N 2.165 125.017 122.820 0.052 0.000 2.396 251 A HA 0.881 5.201 4.320 0.000 0.000 0.279 251 A C 0.369 178.159 177.584 0.343 0.000 1.165 251 A CA 0.365 52.495 52.037 0.156 0.000 0.824 251 A CB -0.492 18.588 19.000 0.134 0.000 1.100 251 A HN 2.310 nan 8.150 nan 0.000 0.516 252 A N 2.310 125.297 122.820 0.277 0.000 2.469 252 A HA 0.632 4.952 4.320 0.000 0.000 0.299 252 A C -1.045 176.352 177.584 -0.313 0.000 1.098 252 A CA -0.576 51.548 52.037 0.144 0.000 0.737 252 A CB 0.685 19.739 19.000 0.090 0.000 1.312 252 A HN 0.945 nan 8.150 nan 0.000 0.414 253 Y N 1.529 121.353 120.300 -0.793 0.000 2.436 253 Y HA 0.489 5.040 4.550 0.000 0.000 0.336 253 Y C -0.402 175.319 175.900 -0.299 0.000 1.049 253 Y CA -0.097 57.502 58.100 -0.835 0.000 1.294 253 Y CB 0.249 38.295 38.460 -0.690 0.000 1.179 253 Y HN 0.484 nan 8.280 nan 0.000 0.520 254 L N 5.709 126.523 121.223 -0.682 0.000 2.322 254 L HA 0.419 4.759 4.340 0.000 0.000 0.279 254 L C 0.448 176.994 176.870 -0.541 0.000 1.036 254 L CA -0.553 54.030 54.840 -0.429 0.000 0.807 254 L CB 1.639 43.559 42.059 -0.231 0.000 1.226 254 L HN 0.718 nan 8.230 nan 0.000 0.433 255 T N -2.467 111.918 114.554 -0.281 0.000 3.415 255 T HA 0.484 4.835 4.350 0.000 0.000 0.282 255 T C 0.682 175.308 174.700 -0.123 0.000 1.007 255 T CA 0.168 62.154 62.100 -0.189 0.000 0.958 255 T CB 0.635 69.456 68.868 -0.079 0.000 1.171 255 T HN 0.964 nan 8.240 nan 0.000 0.500 256 G N 0.923 109.643 108.800 -0.135 0.000 2.813 256 G HA2 -0.121 3.839 3.960 0.000 0.000 0.194 256 G HA3 -0.121 3.839 3.960 0.000 0.000 0.194 256 G C -0.153 174.670 174.900 -0.128 0.000 1.010 256 G CA -0.822 44.211 45.100 -0.111 0.000 0.771 256 G HN 0.546 nan 8.290 nan 0.000 0.485 257 Q N -0.075 119.644 119.800 -0.136 0.000 2.300 257 Q HA 0.502 4.842 4.340 0.000 0.000 0.280 257 Q C 0.426 176.355 176.000 -0.117 0.000 1.033 257 Q CA 0.294 55.969 55.803 -0.213 0.000 0.903 257 Q CB -0.100 28.558 28.738 -0.134 0.000 1.195 257 Q HN 0.567 nan 8.270 nan 0.000 0.386 258 Y N 0.337 120.581 120.300 -0.093 0.000 4.604 258 Y HA -0.293 4.257 4.550 0.000 0.000 0.230 258 Y C 1.262 177.083 175.900 -0.131 0.000 1.066 258 Y CA 1.136 59.174 58.100 -0.104 0.000 1.990 258 Y CB -1.932 36.458 38.460 -0.118 0.000 1.619 258 Y HN 0.985 nan 8.280 nan 0.000 0.649 259 G N -0.583 108.186 108.800 -0.052 0.000 2.148 259 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 259 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 259 G C -0.038 174.805 174.900 -0.094 0.000 0.981 259 G CA 0.216 45.276 45.100 -0.067 0.000 0.670 259 G HN 0.497 nan 8.290 nan 0.000 0.528 260 L N 0.363 121.516 121.223 -0.116 0.000 2.317 260 L HA 0.597 4.937 4.340 0.000 0.000 0.281 260 L C -0.120 176.651 176.870 -0.166 0.000 1.024 260 L CA -1.006 53.733 54.840 -0.169 0.000 0.810 260 L CB 1.473 43.371 42.059 -0.269 0.000 1.240 260 L HN 0.045 nan 8.230 nan 0.000 0.427 261 N N 1.404 120.010 118.700 -0.157 0.000 2.225 261 N HA 0.146 4.886 4.740 0.000 0.000 0.298 261 N C -1.067 174.350 175.510 -0.155 0.000 1.076 261 N CA -0.546 52.404 53.050 -0.167 0.000 0.792 261 N CB 2.247 40.677 38.487 -0.095 0.000 1.498 261 N HN 0.662 nan 8.380 nan 0.000 0.474 262 D N 1.299 121.551 120.400 -0.247 0.000 2.812 262 D HA -0.196 4.445 4.640 0.000 0.000 0.237 262 D C -1.163 175.218 176.300 0.135 0.000 1.162 262 D CA 0.905 54.904 54.000 -0.001 0.000 0.740 262 D CB -0.987 39.930 40.800 0.196 0.000 1.000 262 D HN 0.564 nan 8.370 nan 0.000 0.416 263 I N 0.431 120.968 120.570 -0.055 0.000 2.842 263 I HA 0.357 4.527 4.170 0.000 0.000 0.296 263 I C -1.496 174.714 176.117 0.155 0.000 1.538 263 I CA -1.046 60.365 61.300 0.186 0.000 0.994 263 I CB 1.132 39.152 38.000 0.034 0.000 1.372 263 I HN -0.037 nan 8.210 nan 0.000 0.478 264 Y N 5.839 126.362 120.300 0.372 0.000 2.326 264 Y HA 0.591 5.141 4.550 0.000 0.000 0.337 264 Y C -0.801 175.271 175.900 0.288 0.000 1.023 264 Y CA 0.116 58.404 58.100 0.313 0.000 1.143 264 Y CB 1.451 40.102 38.460 0.320 0.000 1.183 264 Y HN 0.388 nan 8.280 nan 0.000 0.485 265 F N 1.255 121.274 119.950 0.115 0.000 2.619 265 F HA 0.617 5.144 4.527 0.000 0.000 0.308 265 F C 0.094 175.897 175.800 0.004 0.000 1.097 265 F CA -1.179 56.840 58.000 0.032 0.000 0.953 265 F CB 1.680 40.662 39.000 -0.030 0.000 1.287 265 F HN 0.496 nan 8.300 nan 0.000 0.446 266 G N 3.467 111.984 108.800 -0.470 0.000 2.354 266 G HA2 0.507 4.467 3.960 0.000 0.000 0.266 266 G HA3 0.507 4.467 3.960 0.000 0.000 0.266 266 G C -1.117 173.663 174.900 -0.201 0.000 1.242 266 G CA 0.200 45.112 45.100 -0.313 0.000 0.923 266 G HN 1.069 nan 8.290 nan 0.000 0.476 267 V N 0.525 120.400 119.914 -0.066 0.000 3.159 267 V HA 0.781 4.901 4.120 0.000 0.000 0.308 267 V C -2.908 173.172 176.094 -0.024 0.000 1.190 267 V CA -3.032 59.247 62.300 -0.035 0.000 1.037 267 V CB 2.304 34.192 31.823 0.108 0.000 1.060 267 V HN 0.449 nan 8.190 nan 0.000 0.437 268 P HA 0.477 nan 4.420 nan 0.000 0.276 268 P C -0.549 176.759 177.300 0.012 0.000 1.243 268 P CA 0.074 63.160 63.100 -0.024 0.000 0.768 268 P CB 1.100 32.770 31.700 -0.050 0.000 0.856 269 V N 1.537 121.453 119.914 0.003 0.000 3.181 269 V HA 0.583 4.703 4.120 0.000 0.000 0.308 269 V C -0.916 175.182 176.094 0.006 0.000 1.214 269 V CA -1.129 61.179 62.300 0.014 0.000 1.053 269 V CB 2.175 34.013 31.823 0.026 0.000 1.069 269 V HN 0.219 nan 8.190 nan 0.000 0.441 270 I N 2.554 123.129 120.570 0.009 0.000 2.328 270 I HA 0.421 4.591 4.170 0.000 0.000 0.287 270 I C -0.939 175.184 176.117 0.011 0.000 1.012 270 I CA -0.499 60.805 61.300 0.007 0.000 1.195 270 I CB 1.513 39.517 38.000 0.006 0.000 1.350 270 I HN 0.510 nan 8.210 nan 0.000 0.464 271 L N 7.310 128.538 121.223 0.009 0.000 2.272 271 L HA 0.800 5.140 4.340 0.000 0.000 0.289 271 L C 0.125 177.001 176.870 0.010 0.000 1.032 271 L CA 0.410 55.258 54.840 0.013 0.000 0.810 271 L CB 1.037 43.102 42.059 0.010 0.000 1.205 271 L HN 0.628 nan 8.230 nan 0.000 0.422 272 G N 2.434 111.242 108.800 0.014 0.000 3.021 272 G HA2 0.530 4.490 3.960 0.000 0.000 0.290 272 G HA3 0.530 4.490 3.960 0.000 0.000 0.290 272 G C 0.264 175.173 174.900 0.014 0.000 1.291 272 G CA -0.079 45.027 45.100 0.011 0.000 0.834 272 G HN 0.745 nan 8.290 nan 0.000 0.564 273 A N -0.945 121.881 122.820 0.011 0.000 2.024 273 A HA 0.189 4.509 4.320 0.000 0.000 0.220 273 A C 2.136 179.729 177.584 0.014 0.000 1.164 273 A CA 2.309 54.353 52.037 0.012 0.000 0.643 273 A CB -0.629 18.375 19.000 0.007 0.000 0.806 273 A HN 1.403 nan 8.150 nan 0.000 0.451 274 G N -1.897 106.912 108.800 0.014 0.000 3.314 274 G HA2 0.456 4.416 3.960 0.000 0.000 0.238 274 G HA3 0.456 4.416 3.960 0.000 0.000 0.238 274 G C 0.996 175.913 174.900 0.028 0.000 1.184 274 G CA 0.575 45.684 45.100 0.015 0.000 0.806 274 G HN 1.468 nan 8.290 nan 0.000 0.536 275 G N -0.354 108.466 108.800 0.034 0.000 2.509 275 G HA2 -0.240 3.720 3.960 0.000 0.000 0.259 275 G HA3 -0.240 3.720 3.960 0.000 0.000 0.259 275 G C 0.107 175.033 174.900 0.044 0.000 1.169 275 G CA -0.133 44.995 45.100 0.048 0.000 0.953 275 G HN 0.776 nan 8.290 nan 0.000 0.563 276 V N 1.957 121.904 119.914 0.056 0.000 2.425 276 V HA 0.256 4.377 4.120 0.000 0.000 0.276 276 V C 1.317 177.433 176.094 0.036 0.000 1.017 276 V CA 1.608 63.937 62.300 0.050 0.000 1.062 276 V CB 0.951 32.814 31.823 0.066 0.000 0.997 276 V HN 0.707 nan 8.190 nan 0.000 0.476 277 E N 3.478 123.693 120.200 0.025 0.000 2.460 277 E HA 0.196 4.547 4.350 0.000 0.000 0.200 277 E C 0.492 177.100 176.600 0.013 0.000 1.011 277 E CA 0.069 56.479 56.400 0.017 0.000 0.912 277 E CB 0.660 30.367 29.700 0.012 0.000 0.953 277 E HN 0.627 nan 8.360 nan 0.000 0.494 278 K N 0.872 121.281 120.400 0.015 0.000 2.600 278 K HA 0.268 4.588 4.320 0.000 0.000 0.262 278 K C -1.906 174.703 176.600 0.013 0.000 0.935 278 K CA -0.374 55.918 56.287 0.009 0.000 0.866 278 K CB 1.196 33.698 32.500 0.003 0.000 1.354 278 K HN -0.103 nan 8.250 nan 0.000 0.419 279 I N 5.963 126.539 120.570 0.010 0.000 2.330 279 I HA 0.248 4.418 4.170 0.000 0.000 0.286 279 I C -0.056 176.067 176.117 0.011 0.000 1.025 279 I CA -0.855 60.459 61.300 0.025 0.000 1.197 279 I CB 0.956 38.973 38.000 0.028 0.000 1.358 279 I HN 0.412 nan 8.210 nan 0.000 0.467 280 L N 6.721 127.959 121.223 0.025 0.000 2.426 280 L HA 0.224 4.564 4.340 0.000 0.000 0.271 280 L C 0.256 177.129 176.870 0.005 0.000 1.169 280 L CA -0.046 54.796 54.840 0.004 0.000 0.836 280 L CB 0.182 42.241 42.059 0.000 0.000 1.112 280 L HN 0.573 nan 8.230 nan 0.000 0.465 281 E N 4.308 124.450 120.200 -0.097 0.000 2.256 281 E HA 0.357 4.707 4.350 0.000 0.000 0.243 281 E C -1.035 175.483 176.600 -0.137 0.000 0.925 281 E CA -0.330 55.898 56.400 -0.285 0.000 0.748 281 E CB 1.197 30.673 29.700 -0.374 0.000 1.206 281 E HN 0.436 nan 8.360 nan 0.000 0.428 282 L N 4.479 125.711 121.223 0.015 0.000 2.380 282 L HA 0.294 4.634 4.340 0.000 0.000 0.273 282 L C -1.784 175.143 176.870 0.095 0.000 1.138 282 L CA -1.923 52.921 54.840 0.006 0.000 0.832 282 L CB 0.084 42.006 42.059 -0.227 0.000 1.124 282 L HN 0.246 nan 8.230 nan 0.000 0.454 283 P HA 0.221 nan 4.420 nan 0.000 0.279 283 P C -0.854 176.569 177.300 0.206 0.000 1.318 283 P CA -0.123 63.050 63.100 0.122 0.000 0.819 283 P CB 0.536 32.293 31.700 0.095 0.000 0.927 284 L N 3.747 125.088 121.223 0.196 0.000 2.334 284 L HA 0.297 4.637 4.340 0.000 0.000 0.277 284 L C 1.290 178.242 176.870 0.136 0.000 1.075 284 L CA -0.921 54.045 54.840 0.210 0.000 0.804 284 L CB 0.586 42.763 42.059 0.197 0.000 1.174 284 L HN 0.349 nan 8.230 nan 0.000 0.438 285 N N 0.789 119.559 118.700 0.117 0.000 2.327 285 N HA 0.034 4.774 4.740 0.000 0.000 0.257 285 N C 0.457 176.003 175.510 0.059 0.000 1.281 285 N CA -0.507 52.585 53.050 0.071 0.000 0.942 285 N CB 0.476 38.993 38.487 0.049 0.000 1.199 285 N HN 0.493 nan 8.380 nan 0.000 0.532 286 E N -0.428 119.797 120.200 0.041 0.000 2.070 286 E HA -0.228 4.122 4.350 0.000 0.000 0.197 286 E C 1.383 178.003 176.600 0.033 0.000 1.004 286 E CA 1.815 58.235 56.400 0.033 0.000 0.805 286 E CB -0.218 29.496 29.700 0.023 0.000 0.744 286 E HN 0.655 nan 8.360 nan 0.000 0.451 287 E N 0.865 121.085 120.200 0.033 0.000 2.051 287 E HA -0.173 4.177 4.350 0.000 0.000 0.192 287 E C 1.931 178.554 176.600 0.039 0.000 0.991 287 E CA 1.371 57.789 56.400 0.031 0.000 0.799 287 E CB -0.165 29.551 29.700 0.027 0.000 0.748 287 E HN 0.379 nan 8.360 nan 0.000 0.449 288 E N -0.240 119.992 120.200 0.053 0.000 2.110 288 E HA -0.123 4.227 4.350 0.000 0.000 0.193 288 E C 1.835 178.470 176.600 0.059 0.000 0.988 288 E CA 0.898 57.337 56.400 0.065 0.000 0.804 288 E CB -0.079 29.684 29.700 0.105 0.000 0.745 288 E HN 0.165 nan 8.360 nan 0.000 0.458 289 M N 0.281 119.917 119.600 0.060 0.000 2.296 289 M HA -0.030 4.450 4.480 0.000 0.000 0.265 289 M C 2.292 178.611 176.300 0.033 0.000 1.064 289 M CA 0.860 56.191 55.300 0.051 0.000 1.109 289 M CB -0.773 31.858 32.600 0.051 0.000 1.396 289 M HN 0.124 nan 8.290 nan 0.000 0.430 290 A N 0.298 123.136 122.820 0.031 0.000 1.898 290 A HA -0.113 4.207 4.320 0.000 0.000 0.216 290 A C 2.263 179.862 177.584 0.026 0.000 1.181 290 A CA 1.173 53.224 52.037 0.023 0.000 0.620 290 A CB -0.760 18.253 19.000 0.022 0.000 0.819 290 A HN 0.455 nan 8.150 nan 0.000 0.442 291 L N -0.940 120.303 121.223 0.033 0.000 2.027 291 L HA -0.139 4.201 4.340 0.000 0.000 0.206 291 L C 2.626 179.528 176.870 0.054 0.000 1.074 291 L CA 1.390 56.253 54.840 0.038 0.000 0.745 291 L CB -0.511 41.568 42.059 0.034 0.000 0.898 291 L HN 0.516 nan 8.230 nan 0.000 0.433 292 L N -0.117 121.139 121.223 0.054 0.000 2.046 292 L HA -0.247 4.093 4.340 0.000 0.000 0.208 292 L C 2.142 179.028 176.870 0.026 0.000 1.077 292 L CA 1.762 56.648 54.840 0.077 0.000 0.747 292 L CB -0.307 41.767 42.059 0.026 0.000 0.896 292 L HN 0.324 nan 8.230 nan 0.000 0.432 293 N N -0.415 118.283 118.700 -0.003 0.000 2.084 293 N HA -0.177 4.563 4.740 0.000 0.000 0.190 293 N C 1.883 177.390 175.510 -0.004 0.000 1.030 293 N CA 1.089 54.122 53.050 -0.028 0.000 0.849 293 N CB -0.250 38.226 38.487 -0.018 0.000 1.012 293 N HN 0.482 nan 8.380 nan 0.000 0.423 294 A N 0.322 123.154 122.820 0.020 0.000 1.933 294 A HA -0.152 4.168 4.320 0.000 0.000 0.218 294 A C 2.263 179.880 177.584 0.055 0.000 1.175 294 A CA 1.686 53.741 52.037 0.029 0.000 0.628 294 A CB -0.708 18.309 19.000 0.029 0.000 0.814 294 A HN 0.300 nan 8.150 nan 0.000 0.444 295 S N -0.316 115.441 115.700 0.094 0.000 2.368 295 S HA 0.008 4.478 4.470 0.000 0.000 0.224 295 S C 2.192 176.933 174.600 0.236 0.000 1.029 295 S CA 1.469 59.770 58.200 0.169 0.000 0.988 295 S CB -0.489 62.861 63.200 0.249 0.000 0.838 295 S HN 0.826 nan 8.310 nan 0.000 0.462 296 A N 1.461 124.363 122.820 0.136 0.000 1.933 296 A HA -0.104 4.216 4.320 0.000 0.000 0.218 296 A C 2.142 179.733 177.584 0.011 0.000 1.175 296 A CA 1.885 53.904 52.037 -0.031 0.000 0.628 296 A CB -0.709 18.093 19.000 -0.332 0.000 0.814 296 A HN 0.665 nan 8.150 nan 0.000 0.444 297 K N -0.307 120.100 120.400 0.011 0.000 2.057 297 K HA -0.090 4.230 4.320 0.000 0.000 0.207 297 K C 2.150 178.767 176.600 0.029 0.000 1.049 297 K CA 1.241 57.533 56.287 0.008 0.000 0.931 297 K CB -0.328 32.176 32.500 0.006 0.000 0.714 297 K HN 0.364 nan 8.250 nan 0.000 0.440 298 A N 0.566 123.418 122.820 0.052 0.000 1.898 298 A HA -0.086 4.234 4.320 0.000 0.000 0.216 298 A C 2.212 179.835 177.584 0.064 0.000 1.181 298 A CA 1.485 53.554 52.037 0.053 0.000 0.620 298 A CB -0.531 18.504 19.000 0.058 0.000 0.819 298 A HN 0.178 nan 8.150 nan 0.000 0.442 299 V N 0.039 120.017 119.914 0.108 0.000 2.358 299 V HA -0.214 3.906 4.120 0.000 0.000 0.246 299 V C 2.661 178.796 176.094 0.069 0.000 1.047 299 V CA 2.286 64.660 62.300 0.123 0.000 1.035 299 V CB -0.796 31.185 31.823 0.263 0.000 0.658 299 V HN 0.640 nan 8.190 nan 0.000 0.452 300 R N 1.193 121.719 120.500 0.043 0.000 2.081 300 R HA -0.089 4.252 4.340 0.000 0.000 0.235 300 R C 2.164 178.457 176.300 -0.013 0.000 1.131 300 R CA 1.924 58.021 56.100 -0.004 0.000 0.960 300 R CB -0.979 29.309 30.300 -0.019 0.000 0.856 300 R HN 0.427 nan 8.270 nan 0.000 0.436 301 A N -0.722 122.100 122.820 0.002 0.000 1.883 301 A HA -0.163 4.157 4.320 0.000 0.000 0.217 301 A C 2.237 179.819 177.584 -0.003 0.000 1.186 301 A CA 2.187 54.224 52.037 -0.001 0.000 0.624 301 A CB -1.166 17.839 19.000 0.008 0.000 0.822 301 A HN 0.485 nan 8.150 nan 0.000 0.444 302 T N 0.113 114.671 114.554 0.007 0.000 2.746 302 T HA -0.103 4.247 4.350 0.000 0.000 0.267 302 T C 1.832 176.521 174.700 -0.017 0.000 1.039 302 T CA 1.292 63.395 62.100 0.006 0.000 1.142 302 T CB -0.347 68.536 68.868 0.025 0.000 0.866 302 T HN 0.371 nan 8.240 nan 0.000 0.444 303 L N 0.824 122.023 121.223 -0.041 0.000 2.046 303 L HA -0.142 4.199 4.340 0.000 0.000 0.208 303 L C 2.167 178.972 176.870 -0.109 0.000 1.077 303 L CA 1.591 56.361 54.840 -0.117 0.000 0.747 303 L CB -0.340 41.606 42.059 -0.188 0.000 0.896 303 L HN 0.200 nan 8.230 nan 0.000 0.432 304 D N -0.932 119.426 120.400 -0.069 0.000 2.144 304 D HA -0.153 4.487 4.640 0.000 0.000 0.200 304 D C 2.031 178.313 176.300 -0.029 0.000 0.978 304 D CA 1.684 55.655 54.000 -0.048 0.000 0.833 304 D CB -0.101 40.680 40.800 -0.031 0.000 0.961 304 D HN 0.331 nan 8.370 nan 0.000 0.470 305 T N 1.468 116.010 114.554 -0.021 0.000 2.788 305 T HA -0.141 4.209 4.350 0.000 0.000 0.268 305 T C 1.934 176.629 174.700 -0.009 0.000 1.044 305 T CA 0.502 62.596 62.100 -0.010 0.000 1.139 305 T CB -0.212 68.654 68.868 -0.003 0.000 0.867 305 T HN 0.051 nan 8.240 nan 0.000 0.454 306 L N 1.148 122.361 121.223 -0.017 0.000 2.056 306 L HA 0.062 4.402 4.340 0.000 0.000 0.207 306 L C 2.080 178.948 176.870 -0.003 0.000 1.078 306 L CA 1.800 56.635 54.840 -0.009 0.000 0.749 306 L CB -0.415 41.635 42.059 -0.014 0.000 0.901 306 L HN 0.028 nan 8.230 nan 0.000 0.433 307 K N -0.634 119.755 120.400 -0.018 0.000 2.362 307 K HA -0.067 4.253 4.320 0.000 0.000 0.200 307 K C 2.071 178.675 176.600 0.007 0.000 1.046 307 K CA 1.140 57.427 56.287 -0.000 0.000 0.952 307 K CB -0.095 32.397 32.500 -0.014 0.000 0.753 307 K HN 0.631 nan 8.250 nan 0.000 0.466 308 S N -0.075 115.625 115.700 0.001 0.000 2.371 308 S HA 0.187 4.657 4.470 0.000 0.000 0.219 308 S C 0.920 175.523 174.600 0.006 0.000 1.040 308 S CA 0.426 58.628 58.200 0.004 0.000 0.958 308 S CB -0.318 62.882 63.200 0.001 0.000 0.860 308 S HN 0.153 nan 8.310 nan 0.000 0.487 309 L N 0.000 121.226 121.223 0.006 0.000 2.949 309 L HA 0.000 4.340 4.340 0.000 0.000 0.249 309 L CA 0.000 nan 54.840 nan 0.000 0.813 309 L CB 0.000 nan 42.059 nan 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502