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 1jkl_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKESL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKPXXXX XXXXXXXXXP QFE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.283 174.700 -0.694 0.000 1.109 2 T CA 0.000 61.885 62.100 -0.358 0.000 1.349 2 T CB 0.000 68.692 68.868 -0.294 0.000 0.612 3 V N 0.847 120.412 119.914 -0.582 0.000 2.716 3 V HA 0.982 5.100 4.120 -0.003 0.000 0.304 3 V C -0.832 174.834 176.094 -0.714 0.000 1.053 3 V CA -0.552 61.378 62.300 -0.617 0.000 0.984 3 V CB 0.779 32.437 31.823 -0.276 0.000 1.021 3 V HN 0.647 nan 8.190 nan 0.000 0.467 4 F N 0.590 120.498 119.950 -0.071 0.000 2.631 4 F HA 0.679 5.204 4.527 -0.003 0.000 0.350 4 F C 0.826 176.547 175.800 -0.132 0.000 1.080 4 F CA -1.363 56.569 58.000 -0.114 0.000 1.026 4 F CB 0.932 39.869 39.000 -0.105 0.000 1.347 4 F HN 0.418 nan 8.300 nan 0.000 0.501 5 R N 0.823 121.307 120.500 -0.027 0.000 2.458 5 R HA 0.035 4.373 4.340 -0.003 0.000 0.303 5 R C 0.025 176.343 176.300 0.030 0.000 1.013 5 R CA 0.254 56.258 56.100 -0.161 0.000 1.026 5 R CB 0.085 30.013 30.300 -0.621 0.000 0.948 5 R HN 0.701 nan 8.270 nan 0.000 0.417 6 Q N 1.372 121.217 119.800 0.076 0.000 2.247 6 Q HA 0.041 4.379 4.340 -0.003 0.000 0.204 6 Q C -0.333 175.781 176.000 0.189 0.000 0.872 6 Q CA 0.077 55.963 55.803 0.139 0.000 0.951 6 Q CB 0.687 29.477 28.738 0.086 0.000 1.099 6 Q HN 0.557 nan 8.270 nan 0.000 0.501 7 E N 1.102 121.453 120.200 0.251 0.000 2.392 7 E HA 0.034 4.382 4.350 -0.003 0.000 0.259 7 E C -0.183 176.624 176.600 0.344 0.000 1.108 7 E CA -0.377 56.207 56.400 0.305 0.000 0.916 7 E CB 0.496 30.454 29.700 0.429 0.000 0.989 7 E HN 0.044 nan 8.360 nan 0.000 0.432 8 N N 1.672 120.521 118.700 0.249 0.000 2.452 8 N HA -0.079 4.659 4.740 -0.003 0.000 0.266 8 N C 0.656 176.260 175.510 0.157 0.000 1.209 8 N CA 0.147 53.299 53.050 0.170 0.000 0.929 8 N CB 1.411 39.961 38.487 0.105 0.000 1.063 8 N HN 0.327 nan 8.380 nan 0.000 0.472 9 V N 3.889 123.807 119.914 0.006 0.000 2.469 9 V HA -0.186 3.932 4.120 -0.003 0.000 0.251 9 V C 1.261 177.385 176.094 0.049 0.000 1.064 9 V CA 1.817 63.984 62.300 -0.221 0.000 1.066 9 V CB -0.264 31.327 31.823 -0.386 0.000 0.667 9 V HN 0.640 nan 8.190 nan 0.000 0.461 10 D N -0.051 120.390 120.400 0.069 0.000 2.309 10 D HA -0.121 4.516 4.640 -0.003 0.000 0.212 10 D C 1.446 177.756 176.300 0.016 0.000 0.968 10 D CA 1.219 55.262 54.000 0.071 0.000 0.882 10 D CB -0.126 40.708 40.800 0.057 0.000 0.918 10 D HN 0.570 nan 8.370 nan 0.000 0.503 11 D N -0.789 119.589 120.400 -0.036 0.000 2.348 11 D HA -0.041 4.597 4.640 -0.003 0.000 0.211 11 D C 0.980 176.993 176.300 -0.479 0.000 0.998 11 D CA 0.447 54.296 54.000 -0.252 0.000 0.873 11 D CB 0.214 40.809 40.800 -0.342 0.000 0.925 11 D HN 0.375 nan 8.370 nan 0.000 0.524 12 Y N -1.671 118.622 120.300 -0.011 0.000 2.423 12 Y HA 0.196 4.743 4.550 -0.004 0.000 0.257 12 Y C -0.058 175.638 175.900 -0.340 0.000 1.087 12 Y CA -0.213 57.807 58.100 -0.134 0.000 1.258 12 Y CB 0.708 39.120 38.460 -0.081 0.000 1.237 12 Y HN -0.196 nan 8.280 nan 0.000 0.517 13 Y N -0.109 120.238 120.300 0.078 0.000 2.553 13 Y HA 0.461 5.009 4.550 -0.003 0.000 0.347 13 Y C -0.737 175.192 175.900 0.048 0.000 1.019 13 Y CA -1.650 56.490 58.100 0.066 0.000 1.032 13 Y CB 1.586 40.067 38.460 0.035 0.000 1.284 13 Y HN -0.222 nan 8.280 nan 0.000 0.466 14 D N 1.041 121.578 120.400 0.229 0.000 2.505 14 D HA 0.333 4.971 4.640 -0.003 0.000 0.249 14 D C -0.608 175.789 176.300 0.163 0.000 1.082 14 D CA -0.274 53.813 54.000 0.145 0.000 0.839 14 D CB 2.107 42.962 40.800 0.092 0.000 1.317 14 D HN 0.597 nan 8.370 nan 0.000 0.497 15 T N -1.130 113.503 114.554 0.130 0.000 2.943 15 T HA 0.782 5.130 4.350 -0.003 0.000 0.284 15 T C 0.518 175.266 174.700 0.080 0.000 1.015 15 T CA -0.614 61.559 62.100 0.122 0.000 1.042 15 T CB 2.209 71.151 68.868 0.124 0.000 1.055 15 T HN 0.349 nan 8.240 nan 0.000 0.500 16 G N -0.012 108.833 108.800 0.074 0.000 3.310 16 G HA2 0.443 4.401 3.960 -0.003 0.000 0.174 16 G HA3 0.443 4.401 3.960 -0.003 0.000 0.174 16 G C -0.528 174.396 174.900 0.041 0.000 1.097 16 G CA -0.698 44.433 45.100 0.051 0.000 0.795 16 G HN 1.002 nan 8.290 nan 0.000 0.670 17 E N 0.721 120.944 120.200 0.038 0.000 2.481 17 E HA 0.058 4.406 4.350 -0.003 0.000 0.263 17 E C -0.296 176.327 176.600 0.039 0.000 0.992 17 E CA 0.136 56.556 56.400 0.033 0.000 0.938 17 E CB 0.510 30.230 29.700 0.033 0.000 0.933 17 E HN 0.331 nan 8.360 nan 0.000 0.453 18 E N 3.926 124.143 120.200 0.029 0.000 2.259 18 E HA 0.069 4.417 4.350 -0.003 0.000 0.281 18 E C 0.502 177.127 176.600 0.041 0.000 1.037 18 E CA -0.254 56.166 56.400 0.032 0.000 0.854 18 E CB 0.730 30.438 29.700 0.014 0.000 1.051 18 E HN 0.639 nan 8.360 nan 0.000 0.409 19 L N 3.110 124.365 121.223 0.054 0.000 2.168 19 L HA 0.302 4.640 4.340 -0.003 0.000 0.203 19 L C 1.127 178.026 176.870 0.050 0.000 1.078 19 L CA 0.561 55.434 54.840 0.054 0.000 0.780 19 L CB 0.171 42.267 42.059 0.063 0.000 0.939 19 L HN 0.563 nan 8.230 nan 0.000 0.451 20 G N -1.348 107.481 108.800 0.049 0.000 2.718 20 G HA2 0.462 4.420 3.960 -0.003 0.000 0.295 20 G HA3 0.462 4.420 3.960 -0.003 0.000 0.295 20 G C -1.735 173.185 174.900 0.034 0.000 1.421 20 G CA -0.222 44.900 45.100 0.038 0.000 0.902 20 G HN -0.198 nan 8.290 nan 0.000 0.501 21 S N -0.489 115.220 115.700 0.016 0.000 2.647 21 S HA 0.787 5.255 4.470 -0.003 0.000 0.300 21 S C 0.372 174.966 174.600 -0.009 0.000 1.129 21 S CA 0.172 58.377 58.200 0.008 0.000 1.029 21 S CB 0.947 64.145 63.200 -0.003 0.000 1.007 21 S HN 1.349 nan 8.310 nan 0.000 0.484 22 G N 1.923 110.720 108.800 -0.005 0.000 2.887 22 G HA2 0.348 4.306 3.960 -0.003 0.000 0.277 22 G HA3 0.348 4.306 3.960 -0.003 0.000 0.277 22 G C 0.305 175.151 174.900 -0.091 0.000 1.346 22 G CA -0.369 44.709 45.100 -0.035 0.000 1.058 22 G HN 0.694 nan 8.290 nan 0.000 0.535 23 Q N -1.522 118.164 119.800 -0.190 0.000 2.079 23 Q HA 0.016 4.354 4.340 -0.003 0.000 0.200 23 Q C 0.798 176.495 176.000 -0.504 0.000 0.974 23 Q CA 1.524 57.064 55.803 -0.438 0.000 0.840 23 Q CB -0.092 28.227 28.738 -0.698 0.000 0.898 23 Q HN 0.416 nan 8.270 nan 0.000 0.430 24 F N -0.859 119.112 119.950 0.035 0.000 2.735 24 F HA 0.531 5.056 4.527 -0.004 0.000 0.308 24 F C -0.107 175.725 175.800 0.053 0.000 1.112 24 F CA -0.232 57.793 58.000 0.041 0.000 1.235 24 F CB 1.158 40.183 39.000 0.041 0.000 1.027 24 F HN -0.002 nan 8.300 nan 0.000 0.528 25 A N -0.027 122.894 122.820 0.168 0.000 2.594 25 A HA 0.802 5.120 4.320 -0.003 0.000 0.295 25 A C -1.808 175.842 177.584 0.111 0.000 1.071 25 A CA -0.799 51.329 52.037 0.153 0.000 0.685 25 A CB 1.837 20.922 19.000 0.142 0.000 1.285 25 A HN -0.042 nan 8.150 nan 0.000 0.405 26 V N 1.684 121.686 119.914 0.146 0.000 2.760 26 V HA 0.706 4.824 4.120 -0.003 0.000 0.309 26 V C -1.400 174.811 176.094 0.195 0.000 1.077 26 V CA -0.433 61.934 62.300 0.112 0.000 0.910 26 V CB 1.974 33.817 31.823 0.034 0.000 1.008 26 V HN 0.976 nan 8.190 nan 0.000 0.424 27 V N 6.945 126.944 119.914 0.143 0.000 2.417 27 V HA 0.614 4.732 4.120 -0.003 0.000 0.291 27 V C -0.199 175.982 176.094 0.145 0.000 1.024 27 V CA -0.718 61.682 62.300 0.166 0.000 0.861 27 V CB 1.742 33.631 31.823 0.110 0.000 0.985 27 V HN 0.907 nan 8.190 nan 0.000 0.436 28 K N 3.387 123.904 120.400 0.196 0.000 2.371 28 K HA 0.547 4.865 4.320 -0.003 0.000 0.251 28 K C -0.750 175.933 176.600 0.137 0.000 0.934 28 K CA -0.970 55.405 56.287 0.147 0.000 0.798 28 K CB 2.730 35.319 32.500 0.148 0.000 1.204 28 K HN 0.505 nan 8.250 nan 0.000 0.427 29 K N 1.379 121.839 120.400 0.101 0.000 2.355 29 K HA 0.160 4.478 4.320 -0.003 0.000 0.270 29 K C 0.062 176.734 176.600 0.120 0.000 1.003 29 K CA -0.138 56.206 56.287 0.096 0.000 0.957 29 K CB 0.295 32.837 32.500 0.069 0.000 0.939 29 K HN 0.776 nan 8.250 nan 0.000 0.482 30 C N 0.476 119.862 119.300 0.144 0.000 3.291 30 C HA 0.726 5.184 4.460 -0.003 0.000 0.316 30 C C -1.162 173.980 174.990 0.252 0.000 1.391 30 C CA -1.243 57.893 59.018 0.196 0.000 1.394 30 C CB 1.775 29.630 27.740 0.192 0.000 1.744 30 C HN 1.031 nan 8.230 nan 0.000 0.461 31 R N 0.962 121.644 120.500 0.303 0.000 2.538 31 R HA 0.485 4.823 4.340 -0.003 0.000 0.292 31 R C -0.898 175.569 176.300 0.279 0.000 1.008 31 R CA -0.037 56.219 56.100 0.259 0.000 0.896 31 R CB 1.576 31.952 30.300 0.127 0.000 1.187 31 R HN 0.982 nan 8.270 nan 0.000 0.440 32 E N 3.550 123.890 120.200 0.234 0.000 2.257 32 E HA 0.040 4.388 4.350 -0.003 0.000 0.278 32 E C 0.162 176.712 176.600 -0.082 0.000 1.049 32 E CA -0.053 56.243 56.400 -0.173 0.000 0.876 32 E CB 1.007 30.660 29.700 -0.077 0.000 1.035 32 E HN 0.550 nan 8.360 nan 0.000 0.419 33 K N 1.713 122.036 120.400 -0.128 0.000 2.103 33 K HA -0.169 4.149 4.320 -0.003 0.000 0.207 33 K C 2.025 178.614 176.600 -0.020 0.000 1.048 33 K CA 1.729 57.987 56.287 -0.049 0.000 0.930 33 K CB -0.056 32.409 32.500 -0.059 0.000 0.716 33 K HN 0.526 nan 8.250 nan 0.000 0.444 34 S N 0.043 115.735 115.700 -0.013 0.000 2.453 34 S HA -0.095 4.373 4.470 -0.003 0.000 0.231 34 S C 1.879 176.497 174.600 0.030 0.000 1.005 34 S CA 1.431 59.645 58.200 0.022 0.000 0.949 34 S CB -0.256 62.975 63.200 0.051 0.000 0.774 34 S HN 0.427 nan 8.310 nan 0.000 0.510 35 T N -4.654 109.922 114.554 0.036 0.000 2.958 35 T HA 0.549 4.897 4.350 -0.003 0.000 0.256 35 T C 1.596 176.314 174.700 0.029 0.000 0.983 35 T CA 0.678 62.805 62.100 0.045 0.000 0.924 35 T CB 0.075 68.990 68.868 0.078 0.000 1.136 35 T HN 1.140 nan 8.240 nan 0.000 0.506 36 G N 1.811 110.628 108.800 0.028 0.000 2.184 36 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.264 36 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.264 36 G C -0.006 174.895 174.900 0.003 0.000 0.975 36 G CA 0.333 45.443 45.100 0.016 0.000 0.642 36 G HN 0.660 nan 8.290 nan 0.000 0.536 37 L N 0.576 121.803 121.223 0.005 0.000 2.397 37 L HA 0.396 4.734 4.340 -0.003 0.000 0.271 37 L C 0.957 177.728 176.870 -0.165 0.000 1.148 37 L CA -0.249 54.525 54.840 -0.111 0.000 0.825 37 L CB 0.805 42.777 42.059 -0.145 0.000 1.117 37 L HN 0.265 nan 8.230 nan 0.000 0.456 38 Q N 1.991 121.598 119.800 -0.320 0.000 2.222 38 Q HA 0.525 4.863 4.340 -0.003 0.000 0.252 38 Q C -1.530 174.136 176.000 -0.557 0.000 0.926 38 Q CA -0.356 55.304 55.803 -0.237 0.000 0.899 38 Q CB 1.872 30.540 28.738 -0.118 0.000 1.250 38 Q HN 0.357 nan 8.270 nan 0.000 0.441 39 Y N -0.778 119.550 120.300 0.046 0.000 2.818 39 Y HA 0.661 5.209 4.550 -0.003 0.000 0.322 39 Y C -0.863 175.047 175.900 0.017 0.000 1.323 39 Y CA -1.257 56.853 58.100 0.017 0.000 1.090 39 Y CB 1.609 40.079 38.460 0.017 0.000 1.328 39 Y HN 0.602 nan 8.280 nan 0.000 0.482 40 A N 0.703 123.641 122.820 0.197 0.000 2.291 40 A HA 0.794 5.112 4.320 -0.003 0.000 0.311 40 A C -1.035 176.581 177.584 0.053 0.000 1.224 40 A CA -0.481 51.623 52.037 0.111 0.000 0.821 40 A CB -0.015 19.041 19.000 0.094 0.000 1.172 40 A HN 0.808 nan 8.150 nan 0.000 0.494 41 A N 2.996 125.832 122.820 0.027 0.000 2.269 41 A HA 0.546 4.864 4.320 -0.003 0.000 0.302 41 A C 0.178 177.730 177.584 -0.052 0.000 1.266 41 A CA -0.418 51.544 52.037 -0.125 0.000 0.894 41 A CB 0.090 18.980 19.000 -0.184 0.000 1.147 41 A HN 0.749 nan 8.150 nan 0.000 0.537 42 K N 3.358 123.675 120.400 -0.138 0.000 2.264 42 K HA 0.455 4.773 4.320 -0.003 0.000 0.277 42 K C -1.629 174.902 176.600 -0.115 0.000 1.067 42 K CA -0.284 55.993 56.287 -0.016 0.000 0.900 42 K CB 0.259 32.758 32.500 -0.003 0.000 1.124 42 K HN 0.497 nan 8.250 nan 0.000 0.469 43 F N 5.976 125.925 119.950 -0.001 0.000 2.350 43 F HA 0.343 4.868 4.527 -0.004 0.000 0.365 43 F C 0.232 176.050 175.800 0.030 0.000 1.122 43 F CA -0.615 57.389 58.000 0.007 0.000 1.139 43 F CB 0.593 39.599 39.000 0.010 0.000 1.220 43 F HN 0.254 nan 8.300 nan 0.000 0.499 44 I N 3.767 124.420 120.570 0.139 0.000 2.321 44 I HA 0.223 4.391 4.170 -0.003 0.000 0.291 44 I C 0.089 176.282 176.117 0.126 0.000 0.998 44 I CA -1.180 60.196 61.300 0.126 0.000 1.227 44 I CB 1.331 39.371 38.000 0.066 0.000 1.368 44 I HN 0.322 nan 8.210 nan 0.000 0.466 45 K N 6.883 127.372 120.400 0.148 0.000 2.379 45 K HA 0.173 4.490 4.320 -0.003 0.000 0.284 45 K C -0.362 176.259 176.600 0.035 0.000 1.044 45 K CA 0.138 56.492 56.287 0.111 0.000 0.974 45 K CB 0.467 33.058 32.500 0.152 0.000 0.962 45 K HN 0.377 nan 8.250 nan 0.000 0.474 46 K N 3.211 123.630 120.400 0.031 0.000 2.107 46 K HA 0.253 4.571 4.320 -0.003 0.000 0.251 46 K C -0.044 176.532 176.600 -0.039 0.000 1.012 46 K CA -0.585 55.703 56.287 0.001 0.000 0.920 46 K CB 0.769 33.286 32.500 0.030 0.000 1.033 46 K HN 0.476 nan 8.250 nan 0.000 0.478 47 R N 1.349 121.814 120.500 -0.058 0.000 2.390 47 R HA 0.052 4.390 4.340 -0.003 0.000 0.291 47 R C 0.994 177.274 176.300 -0.032 0.000 1.070 47 R CA -0.156 55.901 56.100 -0.072 0.000 1.014 47 R CB 0.712 30.962 30.300 -0.082 0.000 1.007 47 R HN 0.629 nan 8.270 nan 0.000 0.466 48 R N -0.421 120.064 120.500 -0.025 0.000 2.276 48 R HA 0.039 4.377 4.340 -0.003 0.000 0.196 48 R C 0.311 176.605 176.300 -0.010 0.000 0.961 48 R CA 0.359 56.454 56.100 -0.009 0.000 1.024 48 R CB 0.237 30.537 30.300 0.000 0.000 0.940 48 R HN 0.633 nan 8.270 nan 0.000 0.480 49 T N -3.903 110.641 114.554 -0.018 0.000 2.821 49 T HA 0.355 4.703 4.350 -0.003 0.000 0.306 49 T C 0.107 174.794 174.700 -0.022 0.000 1.313 49 T CA -1.157 60.933 62.100 -0.016 0.000 1.012 49 T CB 1.990 70.851 68.868 -0.012 0.000 1.298 49 T HN -0.039 nan 8.240 nan 0.000 0.502 50 K N 0.871 121.260 120.400 -0.019 0.000 2.057 50 K HA -0.017 4.301 4.320 -0.003 0.000 0.207 50 K C 1.272 177.858 176.600 -0.023 0.000 1.049 50 K CA 1.632 57.907 56.287 -0.020 0.000 0.931 50 K CB -0.196 32.294 32.500 -0.016 0.000 0.714 50 K HN 0.747 nan 8.250 nan 0.000 0.440 51 S N 0.647 116.335 115.700 -0.021 0.000 3.208 51 S HA 0.233 4.701 4.470 -0.003 0.000 0.195 51 S C -0.369 174.218 174.600 -0.021 0.000 1.394 51 S CA -0.806 57.382 58.200 -0.020 0.000 1.127 51 S CB 0.669 63.859 63.200 -0.016 0.000 1.282 51 S HN 0.032 nan 8.310 nan 0.000 0.513 52 S N 0.811 116.492 115.700 -0.031 0.000 2.513 52 S HA 0.490 4.958 4.470 -0.003 0.000 0.299 52 S C 0.932 175.503 174.600 -0.048 0.000 1.087 52 S CA -0.920 57.260 58.200 -0.034 0.000 1.012 52 S CB 1.116 64.290 63.200 -0.044 0.000 1.044 52 S HN 0.644 nan 8.310 nan 0.000 0.485 53 R N 2.037 122.526 120.500 -0.019 0.000 2.140 53 R HA 0.186 4.524 4.340 -0.003 0.000 0.213 53 R C 0.374 176.648 176.300 -0.043 0.000 1.059 53 R CA 0.338 56.442 56.100 0.007 0.000 1.000 53 R CB -0.007 30.337 30.300 0.072 0.000 0.910 53 R HN 0.473 nan 8.270 nan 0.000 0.455 54 R N 1.119 121.599 120.500 -0.032 0.000 2.543 54 R HA 0.273 4.611 4.340 -0.003 0.000 0.277 54 R C 0.439 176.481 176.300 -0.430 0.000 1.074 54 R CA 0.592 56.654 56.100 -0.063 0.000 1.076 54 R CB 0.613 30.959 30.300 0.076 0.000 0.993 54 R HN 0.305 nan 8.270 nan 0.000 0.459 55 G N 0.439 108.702 108.800 -0.895 0.000 2.829 55 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.628 55 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.628 55 G C -0.868 173.551 174.900 -0.802 0.000 1.412 55 G CA -0.800 43.891 45.100 -0.683 0.000 0.864 55 G HN 0.451 nan 8.290 nan 0.000 0.544 56 V N 0.898 120.585 119.914 -0.378 0.000 2.483 56 V HA 0.683 4.801 4.120 -0.003 0.000 0.295 56 V C 1.154 177.181 176.094 -0.110 0.000 1.035 56 V CA 0.061 62.233 62.300 -0.213 0.000 0.896 56 V CB 1.434 33.219 31.823 -0.062 0.000 0.986 56 V HN 1.776 nan 8.190 nan 0.000 0.447 57 S N 3.895 119.548 115.700 -0.078 0.000 2.573 57 S HA 0.133 4.601 4.470 -0.003 0.000 0.277 57 S C 1.071 175.668 174.600 -0.005 0.000 1.346 57 S CA -0.057 58.120 58.200 -0.038 0.000 1.034 57 S CB 0.840 64.026 63.200 -0.023 0.000 0.879 57 S HN 0.722 nan 8.310 nan 0.000 0.528 58 R N 1.235 121.739 120.500 0.006 0.000 2.091 58 R HA -0.145 4.193 4.340 -0.003 0.000 0.238 58 R C 2.268 178.590 176.300 0.037 0.000 1.136 58 R CA 2.253 58.372 56.100 0.032 0.000 0.959 58 R CB -0.793 29.518 30.300 0.018 0.000 0.856 58 R HN 0.947 nan 8.270 nan 0.000 0.437 59 E N -0.288 119.924 120.200 0.020 0.000 2.058 59 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 59 E C 1.020 177.633 176.600 0.022 0.000 0.997 59 E CA 1.792 58.204 56.400 0.020 0.000 0.801 59 E CB -0.090 29.620 29.700 0.017 0.000 0.746 59 E HN 0.382 nan 8.360 nan 0.000 0.450 60 D N 0.192 120.606 120.400 0.023 0.000 2.144 60 D HA -0.107 4.531 4.640 -0.003 0.000 0.200 60 D C 2.004 178.320 176.300 0.026 0.000 0.978 60 D CA 0.792 54.806 54.000 0.023 0.000 0.833 60 D CB -0.092 40.729 40.800 0.035 0.000 0.961 60 D HN 0.326 nan 8.370 nan 0.000 0.470 61 I N 0.891 121.485 120.570 0.040 0.000 2.286 61 I HA -0.182 3.986 4.170 -0.003 0.000 0.245 61 I C 2.143 178.302 176.117 0.070 0.000 1.104 61 I CA 0.957 62.286 61.300 0.048 0.000 1.397 61 I CB -0.184 37.857 38.000 0.068 0.000 1.072 61 I HN -0.045 nan 8.210 nan 0.000 0.417 62 E N 0.521 120.787 120.200 0.111 0.000 2.153 62 E HA -0.246 4.102 4.350 -0.003 0.000 0.194 62 E C 2.244 178.885 176.600 0.068 0.000 0.988 62 E CA 0.776 57.265 56.400 0.148 0.000 0.811 62 E CB -0.100 29.668 29.700 0.113 0.000 0.746 62 E HN 0.358 nan 8.360 nan 0.000 0.466 63 R N 1.313 121.825 120.500 0.019 0.000 2.066 63 R HA -0.176 4.162 4.340 -0.003 0.000 0.232 63 R C 2.231 178.518 176.300 -0.022 0.000 1.131 63 R CA 1.626 57.709 56.100 -0.029 0.000 0.955 63 R CB -0.037 30.198 30.300 -0.108 0.000 0.851 63 R HN 0.119 nan 8.270 nan 0.000 0.432 64 E N -0.163 120.034 120.200 -0.005 0.000 2.077 64 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 64 E C 1.847 178.438 176.600 -0.014 0.000 0.989 64 E CA 1.567 57.977 56.400 0.017 0.000 0.800 64 E CB 0.110 29.831 29.700 0.034 0.000 0.746 64 E HN 0.224 nan 8.360 nan 0.000 0.452 65 V N 0.506 120.405 119.914 -0.025 0.000 2.343 65 V HA -0.243 3.875 4.120 -0.003 0.000 0.247 65 V C 2.486 178.565 176.094 -0.025 0.000 1.051 65 V CA 1.854 64.121 62.300 -0.055 0.000 1.036 65 V CB -0.602 31.182 31.823 -0.066 0.000 0.654 65 V HN 0.313 nan 8.190 nan 0.000 0.451 66 S N -0.416 115.289 115.700 0.008 0.000 2.370 66 S HA -0.162 4.306 4.470 -0.003 0.000 0.226 66 S C 1.917 176.502 174.600 -0.026 0.000 1.033 66 S CA 1.793 59.996 58.200 0.004 0.000 1.011 66 S CB -0.341 62.867 63.200 0.013 0.000 0.852 66 S HN 0.511 nan 8.310 nan 0.000 0.457 67 I N 1.044 121.592 120.570 -0.036 0.000 2.202 67 I HA -0.165 4.002 4.170 -0.003 0.000 0.242 67 I C 2.234 178.265 176.117 -0.144 0.000 1.091 67 I CA 1.055 62.319 61.300 -0.059 0.000 1.368 67 I CB -0.369 37.622 38.000 -0.014 0.000 1.058 67 I HN 0.300 nan 8.210 nan 0.000 0.410 68 L N 0.528 121.640 121.223 -0.185 0.000 2.079 68 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 68 L C 2.497 179.282 176.870 -0.141 0.000 1.081 68 L CA 1.499 56.190 54.840 -0.250 0.000 0.752 68 L CB -0.523 41.420 42.059 -0.194 0.000 0.896 68 L HN 0.191 nan 8.230 nan 0.000 0.433 69 K N -0.230 120.118 120.400 -0.086 0.000 2.209 69 K HA -0.227 4.091 4.320 -0.003 0.000 0.204 69 K C 1.918 178.501 176.600 -0.029 0.000 1.048 69 K CA 1.287 57.544 56.287 -0.050 0.000 0.940 69 K CB -0.021 32.461 32.500 -0.031 0.000 0.729 69 K HN 0.360 nan 8.250 nan 0.000 0.451 70 E N 1.405 121.587 120.200 -0.030 0.000 2.299 70 E HA -0.039 4.309 4.350 -0.003 0.000 0.193 70 E C 0.439 177.071 176.600 0.054 0.000 0.998 70 E CA -0.004 56.397 56.400 0.000 0.000 0.851 70 E CB 0.170 29.862 29.700 -0.014 0.000 0.795 70 E HN 0.304 nan 8.360 nan 0.000 0.492 71 I N -0.175 120.422 120.570 0.044 0.000 2.440 71 I HA 0.466 4.634 4.170 -0.003 0.000 0.294 71 I C -0.713 175.457 176.117 0.088 0.000 0.995 71 I CA -0.955 60.452 61.300 0.177 0.000 1.306 71 I CB 1.486 39.564 38.000 0.129 0.000 1.407 71 I HN -0.160 nan 8.210 nan 0.000 0.501 72 Q N 5.326 125.174 119.800 0.080 0.000 2.526 72 Q HA 0.423 4.760 4.340 -0.003 0.000 0.238 72 Q C -1.717 174.120 176.000 -0.272 0.000 0.866 72 Q CA -0.311 55.459 55.803 -0.054 0.000 0.801 72 Q CB 0.638 29.385 28.738 0.016 0.000 1.380 72 Q HN 0.863 nan 8.270 nan 0.000 0.446 73 H N 3.474 122.280 119.070 -0.440 0.000 3.085 73 H HA 0.299 4.854 4.556 -0.002 0.000 0.356 73 H C -2.382 172.798 175.328 -0.247 0.000 1.178 73 H CA -1.595 54.140 56.048 -0.521 0.000 1.214 73 H CB 2.225 31.342 29.762 -1.075 0.000 1.881 73 H HN 0.329 nan 8.280 nan 0.000 0.538 74 P HA -0.069 nan 4.420 nan 0.000 0.217 74 P C 0.108 177.409 177.300 0.002 0.000 1.148 74 P CA 1.497 64.462 63.100 -0.226 0.000 0.828 74 P CB 0.249 31.767 31.700 -0.302 0.000 0.783 75 N N -1.133 117.727 118.700 0.265 0.000 2.251 75 N HA 0.143 4.881 4.740 -0.003 0.000 0.217 75 N C -0.415 175.204 175.510 0.181 0.000 1.124 75 N CA -0.263 52.922 53.050 0.224 0.000 0.843 75 N CB 0.426 39.058 38.487 0.241 0.000 1.024 75 N HN 0.054 nan 8.380 nan 0.000 0.501 76 V N -2.050 117.962 119.914 0.164 0.000 2.876 76 V HA 0.533 4.651 4.120 -0.003 0.000 0.312 76 V C -0.193 175.970 176.094 0.114 0.000 1.085 76 V CA -1.385 61.018 62.300 0.172 0.000 0.945 76 V CB 1.609 33.530 31.823 0.164 0.000 1.017 76 V HN -0.156 nan 8.190 nan 0.000 0.428 77 I N 4.066 124.733 120.570 0.162 0.000 2.754 77 I HA 0.540 4.708 4.170 -0.003 0.000 0.285 77 I C 0.910 177.038 176.117 0.018 0.000 1.166 77 I CA 1.377 62.740 61.300 0.105 0.000 1.417 77 I CB 1.528 39.627 38.000 0.165 0.000 1.382 77 I HN 1.170 nan 8.210 nan 0.000 0.588 78 T N 5.327 119.897 114.554 0.028 0.000 2.932 78 T HA 0.608 4.956 4.350 -0.003 0.000 0.289 78 T C -0.642 174.074 174.700 0.027 0.000 1.039 78 T CA -0.912 61.192 62.100 0.006 0.000 1.024 78 T CB 1.393 70.279 68.868 0.030 0.000 1.090 78 T HN 0.496 nan 8.240 nan 0.000 0.496 79 L N 1.605 122.827 121.223 -0.001 0.000 2.295 79 L HA 0.406 4.744 4.340 -0.003 0.000 0.285 79 L C 1.004 177.897 176.870 0.039 0.000 1.035 79 L CA -0.304 54.533 54.840 -0.006 0.000 0.806 79 L CB 0.828 42.847 42.059 -0.067 0.000 1.214 79 L HN 0.943 nan 8.230 nan 0.000 0.426 80 H N 3.511 122.525 119.070 -0.094 0.000 2.379 80 H HA 0.333 4.888 4.556 -0.003 0.000 0.308 80 H C -0.396 174.844 175.328 -0.147 0.000 1.047 80 H CA 0.475 56.443 56.048 -0.134 0.000 1.371 80 H CB 0.891 30.449 29.762 -0.340 0.000 1.449 80 H HN 0.690 nan 8.280 nan 0.000 0.564 81 E N 0.006 120.069 120.200 -0.228 0.000 2.437 81 E HA 0.395 4.743 4.350 -0.003 0.000 0.280 81 E C -1.616 174.854 176.600 -0.217 0.000 1.044 81 E CA -0.797 55.441 56.400 -0.271 0.000 0.826 81 E CB 3.352 32.915 29.700 -0.228 0.000 1.358 81 E HN -0.056 nan 8.360 nan 0.000 0.459 82 V N 1.667 121.409 119.914 -0.287 0.000 2.623 82 V HA 0.427 4.545 4.120 -0.003 0.000 0.304 82 V C -1.483 174.426 176.094 -0.308 0.000 1.054 82 V CA -0.776 61.326 62.300 -0.329 0.000 0.882 82 V CB 0.914 32.376 31.823 -0.602 0.000 1.002 82 V HN 0.564 nan 8.190 nan 0.000 0.424 83 Y N 2.198 122.371 120.300 -0.212 0.000 2.650 83 Y HA 0.815 5.362 4.550 -0.004 0.000 0.331 83 Y C 0.331 176.206 175.900 -0.042 0.000 1.082 83 Y CA -0.898 57.158 58.100 -0.073 0.000 1.171 83 Y CB 1.979 40.396 38.460 -0.073 0.000 1.326 83 Y HN 0.791 nan 8.280 nan 0.000 0.513 84 E N 0.230 120.569 120.200 0.233 0.000 2.388 84 E HA 0.518 4.866 4.350 -0.003 0.000 0.280 84 E C -1.991 174.709 176.600 0.167 0.000 1.019 84 E CA -1.070 55.440 56.400 0.183 0.000 0.806 84 E CB 2.108 31.966 29.700 0.263 0.000 1.246 84 E HN 0.637 nan 8.360 nan 0.000 0.443 85 N N 0.510 119.293 118.700 0.137 0.000 3.278 85 N HA 0.301 5.039 4.740 -0.003 0.000 0.307 85 N C 0.173 175.740 175.510 0.095 0.000 1.551 85 N CA -0.880 52.239 53.050 0.116 0.000 0.794 85 N CB 0.284 38.843 38.487 0.118 0.000 1.770 85 N HN 0.318 nan 8.380 nan 0.000 0.612 86 K N -0.564 119.882 120.400 0.077 0.000 2.113 86 K HA -0.091 4.227 4.320 -0.003 0.000 0.208 86 K C 1.249 177.886 176.600 0.062 0.000 1.047 86 K CA 2.357 58.681 56.287 0.061 0.000 0.928 86 K CB -0.811 31.719 32.500 0.050 0.000 0.716 86 K HN 0.890 nan 8.250 nan 0.000 0.446 87 T N -2.628 111.971 114.554 0.074 0.000 3.015 87 T HA 0.110 4.458 4.350 -0.003 0.000 0.250 87 T C 0.385 175.140 174.700 0.092 0.000 1.057 87 T CA -0.222 61.922 62.100 0.074 0.000 1.066 87 T CB 0.569 69.480 68.868 0.072 0.000 0.959 87 T HN -0.092 nan 8.240 nan 0.000 0.488 88 D N 0.323 120.791 120.400 0.113 0.000 2.570 88 D HA 0.538 5.176 4.640 -0.003 0.000 0.244 88 D C -1.449 174.909 176.300 0.097 0.000 1.178 88 D CA -0.498 53.577 54.000 0.124 0.000 0.881 88 D CB 2.943 43.867 40.800 0.206 0.000 1.453 88 D HN -0.004 nan 8.370 nan 0.000 0.447 89 V N 1.407 121.352 119.914 0.052 0.000 2.459 89 V HA 0.406 4.524 4.120 -0.003 0.000 0.295 89 V C -0.376 175.646 176.094 -0.120 0.000 1.029 89 V CA -0.643 61.646 62.300 -0.018 0.000 0.874 89 V CB 1.465 33.256 31.823 -0.054 0.000 0.985 89 V HN 0.335 nan 8.190 nan 0.000 0.438 90 I N 5.878 126.327 120.570 -0.202 0.000 2.354 90 I HA 0.394 4.562 4.170 -0.003 0.000 0.286 90 I C -0.228 175.684 176.117 -0.342 0.000 1.007 90 I CA 0.001 61.057 61.300 -0.406 0.000 1.167 90 I CB 1.276 38.924 38.000 -0.587 0.000 1.320 90 I HN 0.329 nan 8.210 nan 0.000 0.458 91 L N 6.144 127.173 121.223 -0.324 0.000 2.276 91 L HA 0.449 4.787 4.340 -0.003 0.000 0.286 91 L C -0.339 176.388 176.870 -0.239 0.000 1.061 91 L CA -0.630 54.056 54.840 -0.257 0.000 0.807 91 L CB 0.835 42.780 42.059 -0.189 0.000 1.177 91 L HN 0.380 nan 8.230 nan 0.000 0.429 92 I N 5.604 126.045 120.570 -0.215 0.000 2.291 92 I HA 0.308 4.476 4.170 -0.003 0.000 0.292 92 I C 0.198 176.264 176.117 -0.085 0.000 1.064 92 I CA -0.032 61.135 61.300 -0.222 0.000 1.269 92 I CB 0.588 38.406 38.000 -0.303 0.000 1.418 92 I HN 0.469 nan 8.210 nan 0.000 0.485 93 L N 4.510 125.734 121.223 0.002 0.000 2.332 93 L HA 0.443 4.781 4.340 -0.003 0.000 0.269 93 L C 0.790 177.789 176.870 0.215 0.000 1.016 93 L CA -0.912 53.979 54.840 0.085 0.000 0.809 93 L CB 1.303 43.398 42.059 0.060 0.000 1.280 93 L HN 0.512 nan 8.230 nan 0.000 0.447 94 E N 1.403 121.719 120.200 0.193 0.000 2.415 94 E HA 0.053 4.401 4.350 -0.003 0.000 0.263 94 E C -0.917 175.748 176.600 0.108 0.000 0.995 94 E CA -0.606 55.900 56.400 0.177 0.000 0.915 94 E CB 0.943 30.706 29.700 0.106 0.000 0.951 94 E HN 0.326 nan 8.360 nan 0.000 0.449 95 L N 5.432 126.682 121.223 0.045 0.000 2.331 95 L HA 0.223 4.560 4.340 -0.003 0.000 0.278 95 L C -1.170 175.708 176.870 0.013 0.000 1.106 95 L CA -0.178 54.675 54.840 0.022 0.000 0.824 95 L CB 1.343 43.383 42.059 -0.032 0.000 1.142 95 L HN 0.366 nan 8.230 nan 0.000 0.443 96 V N 5.965 125.899 119.914 0.032 0.000 2.349 96 V HA 0.519 4.637 4.120 -0.003 0.000 0.284 96 V C 0.695 176.808 176.094 0.032 0.000 1.014 96 V CA 0.041 62.359 62.300 0.030 0.000 0.826 96 V CB 0.799 32.648 31.823 0.044 0.000 1.009 96 V HN 0.941 nan 8.190 nan 0.000 0.431 97 A N 3.065 125.898 122.820 0.022 0.000 2.345 97 A HA 0.426 4.744 4.320 -0.003 0.000 0.225 97 A C 1.825 179.432 177.584 0.037 0.000 1.243 97 A CA 0.677 52.730 52.037 0.028 0.000 0.875 97 A CB 0.090 19.099 19.000 0.016 0.000 0.929 97 A HN 0.924 nan 8.150 nan 0.000 0.502 98 G N -0.590 108.233 108.800 0.040 0.000 3.088 98 G HA2 0.448 4.406 3.960 -0.003 0.000 0.212 98 G HA3 0.448 4.406 3.960 -0.003 0.000 0.212 98 G C 0.899 175.844 174.900 0.075 0.000 1.173 98 G CA 0.563 45.695 45.100 0.054 0.000 0.779 98 G HN 1.496 nan 8.290 nan 0.000 0.540 99 G N -0.176 108.665 108.800 0.069 0.000 2.829 99 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.628 99 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.628 99 G C -0.392 174.557 174.900 0.082 0.000 1.412 99 G CA -0.584 44.566 45.100 0.084 0.000 0.864 99 G HN 0.429 nan 8.290 nan 0.000 0.544 100 E N -0.524 119.737 120.200 0.102 0.000 2.354 100 E HA 0.304 4.652 4.350 -0.003 0.000 0.269 100 E C 1.494 178.159 176.600 0.108 0.000 1.036 100 E CA -0.420 56.042 56.400 0.103 0.000 0.876 100 E CB 1.214 31.004 29.700 0.150 0.000 1.009 100 E HN 0.576 nan 8.360 nan 0.000 0.416 101 L N 4.106 125.347 121.223 0.030 0.000 2.191 101 L HA -0.152 4.186 4.340 -0.003 0.000 0.212 101 L C 1.619 178.524 176.870 0.057 0.000 1.103 101 L CA 1.567 56.369 54.840 -0.064 0.000 0.769 101 L CB -0.482 41.445 42.059 -0.220 0.000 0.908 101 L HN 0.683 nan 8.230 nan 0.000 0.438 102 F N 0.523 120.461 119.950 -0.020 0.000 2.095 102 F HA -0.245 4.280 4.527 -0.004 0.000 0.298 102 F C 2.141 177.964 175.800 0.039 0.000 1.104 102 F CA 2.169 60.175 58.000 0.010 0.000 1.232 102 F CB -0.325 38.679 39.000 0.006 0.000 0.987 102 F HN 0.226 nan 8.300 nan 0.000 0.475 103 D N -0.407 120.065 120.400 0.121 0.000 2.183 103 D HA -0.181 4.457 4.640 -0.003 0.000 0.203 103 D C 2.104 178.397 176.300 -0.011 0.000 0.969 103 D CA 1.081 55.094 54.000 0.021 0.000 0.842 103 D CB -0.623 40.259 40.800 0.136 0.000 0.957 103 D HN 0.385 nan 8.370 nan 0.000 0.484 104 F N 1.547 121.448 119.950 -0.082 0.000 2.146 104 F HA -0.091 4.434 4.527 -0.003 0.000 0.298 104 F C 2.115 177.849 175.800 -0.111 0.000 1.096 104 F CA 0.997 58.956 58.000 -0.069 0.000 1.275 104 F CB -0.109 38.860 39.000 -0.052 0.000 1.008 104 F HN -0.160 nan 8.300 nan 0.000 0.480 105 L N -0.311 120.906 121.223 -0.011 0.000 2.156 105 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 105 L C 2.734 179.464 176.870 -0.234 0.000 1.095 105 L CA 0.900 55.670 54.840 -0.116 0.000 0.770 105 L CB -1.094 40.903 42.059 -0.102 0.000 0.914 105 L HN 0.212 nan 8.230 nan 0.000 0.439 106 A N 0.020 122.653 122.820 -0.312 0.000 1.930 106 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 106 A C 2.138 179.592 177.584 -0.216 0.000 1.175 106 A CA 1.388 53.243 52.037 -0.304 0.000 0.627 106 A CB -0.285 18.490 19.000 -0.375 0.000 0.815 106 A HN 0.445 nan 8.150 nan 0.000 0.443 107 E N -0.597 119.466 120.200 -0.228 0.000 2.299 107 E HA -0.035 4.313 4.350 -0.003 0.000 0.193 107 E C 1.257 177.712 176.600 -0.242 0.000 0.998 107 E CA 0.694 56.967 56.400 -0.212 0.000 0.851 107 E CB 0.042 29.613 29.700 -0.214 0.000 0.795 107 E HN 0.533 nan 8.360 nan 0.000 0.492 108 K N -0.389 119.831 120.400 -0.301 0.000 2.358 108 K HA 0.085 4.403 4.320 -0.003 0.000 0.200 108 K C 1.072 177.572 176.600 -0.166 0.000 1.030 108 K CA 0.788 56.919 56.287 -0.261 0.000 1.097 108 K CB 0.908 33.184 32.500 -0.374 0.000 0.862 108 K HN 0.117 nan 8.250 nan 0.000 0.534 109 E N 0.678 120.782 120.200 -0.159 0.000 4.052 109 E HA -0.281 4.067 4.350 -0.003 0.000 0.197 109 E C 0.381 176.908 176.600 -0.122 0.000 1.231 109 E CA 1.856 58.177 56.400 -0.132 0.000 2.254 109 E CB -1.502 28.134 29.700 -0.108 0.000 1.844 109 E HN 0.264 nan 8.360 nan 0.000 0.340 110 S N -0.338 115.303 115.700 -0.099 0.000 2.546 110 S HA 0.707 5.175 4.470 -0.003 0.000 0.274 110 S C -0.557 174.024 174.600 -0.032 0.000 1.121 110 S CA -0.111 58.039 58.200 -0.083 0.000 0.887 110 S CB 1.001 64.125 63.200 -0.125 0.000 1.094 110 S HN 0.947 nan 8.310 nan 0.000 0.474 111 L N 2.245 123.475 121.223 0.012 0.000 2.376 111 L HA 0.624 4.962 4.340 -0.003 0.000 0.267 111 L C 0.898 177.793 176.870 0.041 0.000 1.035 111 L CA -1.034 53.846 54.840 0.066 0.000 0.800 111 L CB 1.253 43.409 42.059 0.162 0.000 1.290 111 L HN 0.766 nan 8.230 nan 0.000 0.462 112 T N -3.977 110.608 114.554 0.052 0.000 2.874 112 T HA 0.200 4.548 4.350 -0.003 0.000 0.281 112 T C 0.739 175.478 174.700 0.065 0.000 0.994 112 T CA -0.671 61.452 62.100 0.039 0.000 1.015 112 T CB 1.211 70.093 68.868 0.023 0.000 1.028 112 T HN 0.624 nan 8.240 nan 0.000 0.523 113 E N 0.218 120.468 120.200 0.083 0.000 2.110 113 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 113 E C 2.105 178.718 176.600 0.023 0.000 0.988 113 E CA 1.045 57.533 56.400 0.146 0.000 0.804 113 E CB 0.050 29.893 29.700 0.238 0.000 0.745 113 E HN 0.639 nan 8.360 nan 0.000 0.458 114 E N 1.042 121.230 120.200 -0.020 0.000 2.051 114 E HA -0.193 4.155 4.350 -0.003 0.000 0.192 114 E C 1.968 178.510 176.600 -0.096 0.000 0.991 114 E CA 1.033 57.380 56.400 -0.089 0.000 0.799 114 E CB -0.140 29.519 29.700 -0.069 0.000 0.748 114 E HN 0.405 nan 8.360 nan 0.000 0.449 115 E N 0.795 120.975 120.200 -0.035 0.000 2.110 115 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 115 E C 2.055 178.687 176.600 0.053 0.000 0.988 115 E CA 0.953 57.339 56.400 -0.024 0.000 0.804 115 E CB -0.103 29.644 29.700 0.077 0.000 0.745 115 E HN 0.191 nan 8.360 nan 0.000 0.458 116 A N 1.348 124.235 122.820 0.111 0.000 1.873 116 A HA -0.188 4.130 4.320 -0.003 0.000 0.215 116 A C 2.496 180.108 177.584 0.048 0.000 1.186 116 A CA 2.121 54.266 52.037 0.180 0.000 0.616 116 A CB -1.108 18.014 19.000 0.202 0.000 0.823 116 A HN 0.400 nan 8.150 nan 0.000 0.442 117 T N -2.677 111.776 114.554 -0.168 0.000 2.915 117 T HA -0.101 4.247 4.350 -0.003 0.000 0.269 117 T C 1.577 176.125 174.700 -0.254 0.000 1.071 117 T CA 1.372 63.231 62.100 -0.403 0.000 1.132 117 T CB -0.248 68.202 68.868 -0.698 0.000 0.878 117 T HN 0.374 nan 8.240 nan 0.000 0.479 118 E N 0.581 120.653 120.200 -0.214 0.000 2.110 118 E HA 0.016 4.364 4.350 -0.003 0.000 0.193 118 E C 1.743 178.215 176.600 -0.213 0.000 0.988 118 E CA 0.922 57.172 56.400 -0.249 0.000 0.804 118 E CB -0.394 29.102 29.700 -0.340 0.000 0.745 118 E HN 0.674 nan 8.360 nan 0.000 0.458 119 F N 0.228 120.118 119.950 -0.100 0.000 2.128 119 F HA -0.142 4.383 4.527 -0.003 0.000 0.295 119 F C 2.389 178.152 175.800 -0.061 0.000 1.100 119 F CA 0.236 58.188 58.000 -0.080 0.000 1.260 119 F CB -0.073 38.891 39.000 -0.060 0.000 1.009 119 F HN 0.038 nan 8.300 nan 0.000 0.476 120 L N 0.838 122.145 121.223 0.141 0.000 2.042 120 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 120 L C 2.148 179.028 176.870 0.018 0.000 1.076 120 L CA 1.971 56.852 54.840 0.070 0.000 0.749 120 L CB -0.943 41.121 42.059 0.009 0.000 0.893 120 L HN 0.171 nan 8.230 nan 0.000 0.432 121 K N -0.814 119.552 120.400 -0.056 0.000 2.103 121 K HA -0.213 4.105 4.320 -0.003 0.000 0.207 121 K C 2.000 178.601 176.600 0.002 0.000 1.048 121 K CA 1.385 57.639 56.287 -0.055 0.000 0.930 121 K CB -0.038 32.396 32.500 -0.110 0.000 0.716 121 K HN 0.502 nan 8.250 nan 0.000 0.444 122 Q N 0.386 120.196 119.800 0.018 0.000 2.083 122 Q HA -0.070 4.268 4.340 -0.003 0.000 0.198 122 Q C 2.165 178.207 176.000 0.070 0.000 0.969 122 Q CA 1.070 56.903 55.803 0.051 0.000 0.838 122 Q CB -0.059 28.710 28.738 0.051 0.000 0.900 122 Q HN 0.328 nan 8.270 nan 0.000 0.436 123 I N 0.759 121.369 120.570 0.067 0.000 2.226 123 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 123 I C 2.152 178.293 176.117 0.039 0.000 1.100 123 I CA 1.114 62.442 61.300 0.047 0.000 1.374 123 I CB -0.262 37.767 38.000 0.048 0.000 1.057 123 I HN 0.201 nan 8.210 nan 0.000 0.413 124 L N 0.395 121.654 121.223 0.060 0.000 2.046 124 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 124 L C 2.306 179.221 176.870 0.076 0.000 1.077 124 L CA 1.206 56.087 54.840 0.068 0.000 0.747 124 L CB -0.818 41.294 42.059 0.088 0.000 0.896 124 L HN 0.327 nan 8.230 nan 0.000 0.432 125 N N 0.529 119.279 118.700 0.083 0.000 2.120 125 N HA -0.129 4.609 4.740 -0.003 0.000 0.188 125 N C 1.874 177.410 175.510 0.043 0.000 1.024 125 N CA 1.574 54.706 53.050 0.137 0.000 0.852 125 N CB -0.633 37.965 38.487 0.185 0.000 1.003 125 N HN 0.349 nan 8.380 nan 0.000 0.424 126 G N 0.631 109.422 108.800 -0.014 0.000 2.402 126 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.216 126 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.216 126 G C 1.667 176.527 174.900 -0.067 0.000 1.162 126 G CA 0.669 45.680 45.100 -0.149 0.000 0.777 126 G HN 0.204 nan 8.290 nan 0.000 0.539 127 V N -0.133 119.749 119.914 -0.053 0.000 2.515 127 V HA -0.151 3.967 4.120 -0.003 0.000 0.250 127 V C 2.261 178.253 176.094 -0.170 0.000 1.058 127 V CA 1.483 63.679 62.300 -0.175 0.000 1.064 127 V CB -0.633 31.030 31.823 -0.266 0.000 0.675 127 V HN 0.476 nan 8.190 nan 0.000 0.461 128 Y N 0.187 120.408 120.300 -0.132 0.000 2.181 128 Y HA -0.307 4.240 4.550 -0.004 0.000 0.288 128 Y C 2.422 178.321 175.900 -0.002 0.000 1.146 128 Y CA 1.778 59.851 58.100 -0.044 0.000 1.164 128 Y CB -0.620 37.848 38.460 0.014 0.000 0.982 128 Y HN 0.387 nan 8.280 nan 0.000 0.515 129 Y N 0.061 120.231 120.300 -0.216 0.000 2.114 129 Y HA -0.257 4.291 4.550 -0.002 0.000 0.284 129 Y C 2.165 177.967 175.900 -0.165 0.000 1.143 129 Y CA 2.140 60.078 58.100 -0.271 0.000 1.135 129 Y CB -0.653 37.544 38.460 -0.438 0.000 0.980 129 Y HN 0.135 nan 8.280 nan 0.000 0.499 130 L N -0.810 120.402 121.223 -0.018 0.000 1.989 130 L HA -0.288 4.050 4.340 -0.003 0.000 0.211 130 L C 2.465 179.357 176.870 0.036 0.000 1.071 130 L CA 1.666 56.522 54.840 0.026 0.000 0.749 130 L CB -0.868 41.310 42.059 0.200 0.000 0.890 130 L HN 0.284 nan 8.230 nan 0.000 0.431 131 H N -0.768 118.239 119.070 -0.104 0.000 2.421 131 H HA -0.086 4.468 4.556 -0.003 0.000 0.298 131 H C 2.580 177.801 175.328 -0.178 0.000 1.087 131 H CA 1.065 57.050 56.048 -0.104 0.000 1.330 131 H CB -0.292 29.449 29.762 -0.035 0.000 1.388 131 H HN 0.196 nan 8.280 nan 0.000 0.526 132 S N -0.119 115.470 115.700 -0.185 0.000 2.419 132 S HA -0.028 4.440 4.470 -0.003 0.000 0.233 132 S C 1.826 176.286 174.600 -0.234 0.000 1.016 132 S CA 0.621 58.650 58.200 -0.286 0.000 0.974 132 S CB -0.033 62.878 63.200 -0.482 0.000 0.786 132 S HN 0.312 nan 8.310 nan 0.000 0.492 133 L N 1.226 122.294 121.223 -0.258 0.000 2.629 133 L HA 0.196 4.534 4.340 -0.003 0.000 0.230 133 L C 0.170 176.968 176.870 -0.120 0.000 1.151 133 L CA -0.010 54.703 54.840 -0.212 0.000 0.924 133 L CB -0.130 41.759 42.059 -0.283 0.000 1.137 133 L HN 0.132 nan 8.230 nan 0.000 0.457 134 Q N 0.227 119.968 119.800 -0.099 0.000 2.475 134 Q HA -0.178 4.160 4.340 -0.003 0.000 0.280 134 Q C -0.322 175.645 176.000 -0.055 0.000 1.234 134 Q CA 1.050 56.805 55.803 -0.080 0.000 0.873 134 Q CB -1.910 26.787 28.738 -0.068 0.000 1.256 134 Q HN 0.498 nan 8.270 nan 0.000 0.475 135 I N 0.478 121.034 120.570 -0.023 0.000 2.330 135 I HA 0.490 4.658 4.170 -0.003 0.000 0.289 135 I C 0.561 176.685 176.117 0.012 0.000 1.001 135 I CA -0.506 60.806 61.300 0.020 0.000 1.193 135 I CB 1.613 39.662 38.000 0.082 0.000 1.345 135 I HN 0.152 nan 8.210 nan 0.000 0.461 136 A N 5.352 128.068 122.820 -0.173 0.000 2.290 136 A HA 0.261 4.579 4.320 -0.003 0.000 0.310 136 A C 0.737 178.091 177.584 -0.383 0.000 1.202 136 A CA -0.363 51.398 52.037 -0.461 0.000 0.837 136 A CB 0.360 18.636 19.000 -1.207 0.000 1.139 136 A HN 0.867 nan 8.150 nan 0.000 0.509 137 H N 2.201 121.109 119.070 -0.270 0.000 2.372 137 H HA -0.079 4.475 4.556 -0.004 0.000 0.301 137 H C 0.094 175.393 175.328 -0.047 0.000 1.065 137 H CA 2.032 57.977 56.048 -0.172 0.000 1.364 137 H CB -0.027 29.620 29.762 -0.191 0.000 1.406 137 H HN 0.802 nan 8.280 nan 0.000 0.521 138 F N -0.269 119.798 119.950 0.195 0.000 2.825 138 F HA -0.234 4.291 4.527 -0.003 0.000 0.358 138 F C 0.409 176.283 175.800 0.123 0.000 0.639 138 F CA 1.377 59.442 58.000 0.108 0.000 1.153 138 F CB -1.764 37.261 39.000 0.042 0.000 1.610 138 F HN 0.338 nan 8.300 nan 0.000 0.305 139 D N 0.336 121.011 120.400 0.458 0.000 2.865 139 D HA 0.312 4.950 4.640 -0.003 0.000 0.347 139 D C -0.159 176.251 176.300 0.184 0.000 1.498 139 D CA -0.015 54.154 54.000 0.282 0.000 0.787 139 D CB 0.082 40.978 40.800 0.160 0.000 1.190 139 D HN 0.112 nan 8.370 nan 0.000 0.445 140 L N 1.896 123.153 121.223 0.056 0.000 2.410 140 L HA 0.331 4.669 4.340 -0.003 0.000 0.273 140 L C 0.427 177.127 176.870 -0.282 0.000 1.144 140 L CA 0.422 55.132 54.840 -0.218 0.000 0.863 140 L CB 0.381 42.336 42.059 -0.175 0.000 1.140 140 L HN 0.111 nan 8.230 nan 0.000 0.463 141 K N 2.036 122.180 120.400 -0.427 0.000 2.685 141 K HA 0.352 4.670 4.320 -0.003 0.000 0.290 141 K C -2.839 173.511 176.600 -0.417 0.000 1.018 141 K CA -1.434 54.366 56.287 -0.811 0.000 0.860 141 K CB 1.011 32.672 32.500 -1.399 0.000 1.498 141 K HN -0.111 nan 8.250 nan 0.000 0.390 142 P HA -0.194 nan 4.420 nan 0.000 0.216 142 P C 0.265 177.561 177.300 -0.006 0.000 1.150 142 P CA 1.530 64.606 63.100 -0.040 0.000 0.843 142 P CB 0.130 31.934 31.700 0.173 0.000 0.787 143 E N -1.196 118.955 120.200 -0.081 0.000 2.268 143 E HA -0.091 4.257 4.350 -0.003 0.000 0.195 143 E C 0.873 177.428 176.600 -0.074 0.000 0.995 143 E CA 0.830 57.175 56.400 -0.092 0.000 0.836 143 E CB -0.768 28.786 29.700 -0.244 0.000 0.763 143 E HN 0.425 nan 8.360 nan 0.000 0.491 144 N N -0.027 118.607 118.700 -0.110 0.000 2.279 144 N HA 0.223 4.961 4.740 -0.003 0.000 0.226 144 N C -0.760 174.702 175.510 -0.080 0.000 1.126 144 N CA -0.088 52.915 53.050 -0.078 0.000 0.846 144 N CB 0.633 39.069 38.487 -0.085 0.000 1.050 144 N HN 0.026 nan 8.380 nan 0.000 0.502 145 I N 1.443 121.973 120.570 -0.065 0.000 2.439 145 I HA 0.334 4.502 4.170 -0.003 0.000 0.285 145 I C -0.715 175.389 176.117 -0.023 0.000 1.021 145 I CA -0.518 60.750 61.300 -0.053 0.000 1.091 145 I CB 1.435 39.382 38.000 -0.089 0.000 1.242 145 I HN -0.129 nan 8.210 nan 0.000 0.439 146 M N 6.300 125.904 119.600 0.007 0.000 2.508 146 M HA 0.525 5.003 4.480 -0.003 0.000 0.327 146 M C -0.762 175.548 176.300 0.018 0.000 1.160 146 M CA -0.905 54.407 55.300 0.021 0.000 0.980 146 M CB 1.933 34.558 32.600 0.042 0.000 1.693 146 M HN 0.246 nan 8.290 nan 0.000 0.452 147 L N 2.095 123.326 121.223 0.013 0.000 2.325 147 L HA 0.396 4.734 4.340 -0.003 0.000 0.279 147 L C 1.313 178.194 176.870 0.017 0.000 1.054 147 L CA 0.071 54.917 54.840 0.010 0.000 0.804 147 L CB 0.724 42.769 42.059 -0.024 0.000 1.200 147 L HN 0.687 nan 8.230 nan 0.000 0.436 148 L N 0.485 121.714 121.223 0.009 0.000 2.179 148 L HA 0.070 4.408 4.340 -0.003 0.000 0.208 148 L C -0.042 176.832 176.870 0.007 0.000 1.096 148 L CA 0.962 55.805 54.840 0.005 0.000 0.779 148 L CB 0.069 42.124 42.059 -0.007 0.000 0.922 148 L HN 0.673 nan 8.230 nan 0.000 0.443 149 D N -0.907 119.497 120.400 0.007 0.000 2.591 149 D HA 0.061 4.699 4.640 -0.003 0.000 0.222 149 D C 0.401 176.721 176.300 0.032 0.000 1.360 149 D CA -0.417 53.595 54.000 0.019 0.000 0.967 149 D CB 1.187 41.991 40.800 0.007 0.000 1.456 149 D HN -0.064 nan 8.370 nan 0.000 0.588 150 R N 2.799 123.347 120.500 0.081 0.000 2.310 150 R HA 0.123 4.461 4.340 -0.003 0.000 0.202 150 R C -0.516 175.911 176.300 0.211 0.000 0.933 150 R CA 0.030 56.229 56.100 0.166 0.000 1.054 150 R CB -0.216 30.272 30.300 0.314 0.000 0.985 150 R HN 0.153 nan 8.270 nan 0.000 0.489 151 N N 1.370 120.140 118.700 0.117 0.000 2.466 151 N HA 0.132 4.870 4.740 -0.003 0.000 0.251 151 N C -0.872 174.676 175.510 0.064 0.000 1.164 151 N CA 0.068 53.174 53.050 0.093 0.000 0.888 151 N CB 1.010 39.532 38.487 0.059 0.000 1.177 151 N HN -0.015 nan 8.380 nan 0.000 0.498 152 V N 1.188 121.142 119.914 0.067 0.000 2.925 152 V HA 0.282 4.400 4.120 -0.003 0.000 0.311 152 V C -1.479 174.630 176.094 0.026 0.000 1.104 152 V CA -1.325 60.989 62.300 0.024 0.000 0.954 152 V CB 2.768 34.584 31.823 -0.011 0.000 1.022 152 V HN -0.051 nan 8.190 nan 0.000 0.427 153 P HA -0.115 nan 4.420 nan 0.000 0.219 153 P C 0.192 177.448 177.300 -0.073 0.000 1.146 153 P CA 1.172 64.268 63.100 -0.007 0.000 0.808 153 P CB 0.379 32.066 31.700 -0.021 0.000 0.779 154 K N -0.055 120.266 120.400 -0.132 0.000 2.842 154 K HA 0.357 4.675 4.320 -0.003 0.000 0.176 154 K C -2.738 173.689 176.600 -0.288 0.000 1.080 154 K CA -1.907 54.225 56.287 -0.259 0.000 0.954 154 K CB 1.142 33.515 32.500 -0.213 0.000 1.203 154 K HN 0.016 nan 8.250 nan 0.000 0.611 155 P HA -0.048 nan 4.420 nan 0.000 0.262 155 P C -0.487 176.698 177.300 -0.192 0.000 1.182 155 P CA 0.046 63.012 63.100 -0.223 0.000 0.761 155 P CB 0.533 32.097 31.700 -0.227 0.000 0.795 156 R N 2.965 123.410 120.500 -0.091 0.000 2.459 156 R HA 0.594 4.932 4.340 -0.003 0.000 0.281 156 R C 0.386 176.694 176.300 0.013 0.000 1.050 156 R CA -0.859 55.210 56.100 -0.050 0.000 1.055 156 R CB -0.254 30.019 30.300 -0.045 0.000 1.045 156 R HN 0.492 nan 8.270 nan 0.000 0.495 157 I N -2.688 117.909 120.570 0.045 0.000 3.145 157 I HA 0.641 4.809 4.170 -0.003 0.000 0.313 157 I C -0.716 175.436 176.117 0.058 0.000 1.122 157 I CA -0.762 60.577 61.300 0.064 0.000 0.987 157 I CB 2.188 40.251 38.000 0.105 0.000 1.236 157 I HN 0.269 nan 8.210 nan 0.000 0.453 158 K N 2.876 123.311 120.400 0.058 0.000 2.501 158 K HA 0.612 4.930 4.320 -0.003 0.000 0.252 158 K C -1.449 175.200 176.600 0.082 0.000 0.934 158 K CA -0.607 55.727 56.287 0.080 0.000 0.797 158 K CB 2.539 35.087 32.500 0.080 0.000 1.270 158 K HN 0.572 nan 8.250 nan 0.000 0.431 159 I N 4.883 125.518 120.570 0.109 0.000 2.474 159 I HA 0.249 4.417 4.170 -0.003 0.000 0.287 159 I C 0.481 176.728 176.117 0.216 0.000 1.048 159 I CA -0.323 61.023 61.300 0.077 0.000 1.383 159 I CB 0.386 38.407 38.000 0.035 0.000 1.412 159 I HN 0.526 nan 8.210 nan 0.000 0.531 160 I N 1.512 122.165 120.570 0.140 0.000 3.436 160 I HA 0.617 4.785 4.170 -0.003 0.000 0.300 160 I C -0.590 175.627 176.117 0.167 0.000 1.131 160 I CA -0.862 60.582 61.300 0.240 0.000 1.001 160 I CB 1.584 39.676 38.000 0.152 0.000 1.305 160 I HN 0.488 nan 8.210 nan 0.000 0.494 161 D N 0.915 121.438 120.400 0.206 0.000 3.620 161 D HA -0.225 4.413 4.640 -0.003 0.000 0.237 161 D C -0.805 175.418 176.300 -0.129 0.000 1.111 161 D CA 0.676 54.736 54.000 0.100 0.000 1.070 161 D CB -0.738 40.094 40.800 0.054 0.000 0.891 161 D HN 0.547 nan 8.370 nan 0.000 0.412 162 F N 0.621 120.543 119.950 -0.046 0.000 2.713 162 F HA 0.367 4.892 4.527 -0.003 0.000 0.294 162 F C 2.227 177.963 175.800 -0.107 0.000 1.152 162 F CA 0.170 58.073 58.000 -0.161 0.000 1.385 162 F CB 0.501 39.459 39.000 -0.069 0.000 0.981 162 F HN 0.366 nan 8.300 nan 0.000 0.514 163 G N -0.230 108.583 108.800 0.022 0.000 2.498 163 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.219 163 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.219 163 G C 1.385 176.325 174.900 0.067 0.000 1.119 163 G CA 0.589 45.721 45.100 0.054 0.000 0.766 163 G HN 0.430 nan 8.290 nan 0.000 0.552 164 L N -0.002 121.247 121.223 0.044 0.000 2.858 164 L HA 0.388 4.726 4.340 -0.003 0.000 0.251 164 L C 1.436 178.516 176.870 0.349 0.000 1.149 164 L CA -0.429 54.526 54.840 0.191 0.000 0.955 164 L CB 0.343 42.511 42.059 0.181 0.000 1.289 164 L HN 0.175 nan 8.230 nan 0.000 0.542 165 A N 0.048 122.937 122.820 0.115 0.000 2.498 165 A HA 0.251 4.569 4.320 -0.003 0.000 0.239 165 A C -0.426 177.267 177.584 0.181 0.000 1.068 165 A CA 0.618 52.737 52.037 0.137 0.000 0.766 165 A CB -0.047 19.044 19.000 0.152 0.000 1.003 165 A HN 0.325 nan 8.150 nan 0.000 0.497 166 H N 1.196 120.334 119.070 0.114 0.000 2.851 166 H HA 0.261 4.815 4.556 -0.003 0.000 0.372 166 H C -0.702 174.668 175.328 0.071 0.000 1.158 166 H CA -1.022 55.115 56.048 0.149 0.000 1.159 166 H CB 1.680 31.628 29.762 0.309 0.000 1.757 166 H HN 0.535 nan 8.280 nan 0.000 0.546 167 K N 2.599 123.106 120.400 0.178 0.000 2.297 167 K HA 0.197 4.515 4.320 -0.003 0.000 0.286 167 K C -0.190 176.506 176.600 0.160 0.000 1.053 167 K CA -0.501 55.855 56.287 0.115 0.000 0.940 167 K CB 0.565 33.117 32.500 0.086 0.000 1.019 167 K HN 0.406 nan 8.250 nan 0.000 0.475 168 I N 4.414 125.041 120.570 0.095 0.000 2.361 168 I HA 0.088 4.256 4.170 -0.003 0.000 0.282 168 I C 0.503 176.664 176.117 0.073 0.000 1.075 168 I CA -0.174 61.194 61.300 0.113 0.000 1.205 168 I CB 0.562 38.589 38.000 0.044 0.000 1.406 168 I HN 0.400 nan 8.210 nan 0.000 0.481 169 D N 3.621 124.096 120.400 0.124 0.000 2.367 169 D HA 0.074 4.712 4.640 -0.003 0.000 0.207 169 D C 0.807 176.956 176.300 -0.251 0.000 1.034 169 D CA 0.826 54.786 54.000 -0.067 0.000 0.861 169 D CB 0.488 41.218 40.800 -0.118 0.000 0.943 169 D HN 0.321 nan 8.370 nan 0.000 0.515 170 F N -0.157 119.806 119.950 0.022 0.000 2.855 170 F HA 0.334 4.859 4.527 -0.003 0.000 0.317 170 F C 1.787 177.593 175.800 0.011 0.000 1.169 170 F CA -0.348 57.662 58.000 0.017 0.000 1.299 170 F CB 0.833 39.849 39.000 0.026 0.000 0.962 170 F HN -0.048 nan 8.300 nan 0.000 0.506 171 G N 1.381 110.247 108.800 0.110 0.000 2.412 171 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.252 171 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.252 171 G C 0.151 175.099 174.900 0.080 0.000 1.038 171 G CA 0.738 45.878 45.100 0.066 0.000 0.628 171 G HN 0.672 nan 8.290 nan 0.000 0.531 172 N N -1.303 117.473 118.700 0.126 0.000 2.710 172 N HA 0.576 5.314 4.740 -0.003 0.000 0.257 172 N C -1.619 173.975 175.510 0.139 0.000 1.327 172 N CA -0.855 52.263 53.050 0.113 0.000 0.861 172 N CB 1.370 39.889 38.487 0.053 0.000 1.532 172 N HN 0.050 nan 8.380 nan 0.000 0.499 173 E N 0.170 120.452 120.200 0.136 0.000 2.222 173 E HA 0.402 4.750 4.350 -0.003 0.000 0.267 173 E C -1.602 175.078 176.600 0.134 0.000 0.884 173 E CA -0.479 55.989 56.400 0.113 0.000 0.764 173 E CB 1.986 31.735 29.700 0.082 0.000 1.169 173 E HN 0.584 nan 8.360 nan 0.000 0.413 174 F N 4.006 123.913 119.950 -0.071 0.000 2.564 174 F HA 0.276 4.801 4.527 -0.004 0.000 0.368 174 F C -0.056 175.705 175.800 -0.065 0.000 1.127 174 F CA -0.884 57.073 58.000 -0.072 0.000 1.170 174 F CB 0.197 39.168 39.000 -0.048 0.000 1.397 174 F HN 0.370 nan 8.300 nan 0.000 0.493 175 K N 2.067 122.347 120.400 -0.200 0.000 3.147 175 K HA 0.247 4.565 4.320 -0.003 0.000 0.190 175 K C -0.123 176.375 176.600 -0.170 0.000 1.094 175 K CA -0.429 55.722 56.287 -0.226 0.000 1.024 175 K CB -0.254 32.175 32.500 -0.117 0.000 0.700 175 K HN 0.261 nan 8.250 nan 0.000 0.424 176 N N 1.326 119.933 118.700 -0.155 0.000 2.725 176 N HA -0.187 4.551 4.740 -0.003 0.000 0.249 176 N C -0.297 175.224 175.510 0.018 0.000 1.103 176 N CA 0.879 53.954 53.050 0.041 0.000 0.707 176 N CB -1.276 37.273 38.487 0.104 0.000 1.043 176 N HN 0.541 nan 8.380 nan 0.000 0.553 177 I N 0.389 120.860 120.570 -0.164 0.000 2.683 177 I HA 0.020 4.188 4.170 -0.003 0.000 0.286 177 I C 0.288 176.290 176.117 -0.191 0.000 1.175 177 I CA 0.703 61.868 61.300 -0.225 0.000 1.429 177 I CB 0.114 37.773 38.000 -0.568 0.000 1.371 177 I HN -0.040 nan 8.210 nan 0.000 0.569 178 F N 4.729 124.565 119.950 -0.190 0.000 2.607 178 F HA 0.552 5.077 4.527 -0.003 0.000 0.322 178 F C 0.326 176.061 175.800 -0.107 0.000 1.176 178 F CA -0.580 57.303 58.000 -0.194 0.000 0.977 178 F CB 1.393 40.272 39.000 -0.201 0.000 1.242 178 F HN 0.440 nan 8.300 nan 0.000 0.465 179 G N 1.751 110.646 108.800 0.158 0.000 2.773 179 G HA2 0.367 4.325 3.960 -0.003 0.000 0.186 179 G HA3 0.367 4.325 3.960 -0.003 0.000 0.186 179 G C -0.719 174.330 174.900 0.248 0.000 1.411 179 G CA -0.488 44.718 45.100 0.176 0.000 1.054 179 G HN 0.447 nan 8.290 nan 0.000 0.579 180 T N 2.580 117.257 114.554 0.206 0.000 2.779 180 T HA 0.287 4.635 4.350 -0.003 0.000 0.296 180 T C -1.466 173.388 174.700 0.258 0.000 0.938 180 T CA -0.675 61.562 62.100 0.229 0.000 1.119 180 T CB 1.721 70.754 68.868 0.275 0.000 0.891 180 T HN 0.108 nan 8.240 nan 0.000 0.526 181 P HA -0.210 nan 4.420 nan 0.000 0.219 181 P C 1.329 178.680 177.300 0.086 0.000 1.158 181 P CA 1.313 64.501 63.100 0.147 0.000 0.895 181 P CB 0.188 31.934 31.700 0.077 0.000 0.792 182 E N -2.426 117.805 120.200 0.051 0.000 2.267 182 E HA -0.150 4.198 4.350 -0.003 0.000 0.197 182 E C 1.095 177.496 176.600 -0.331 0.000 0.998 182 E CA 0.930 57.227 56.400 -0.171 0.000 0.830 182 E CB -0.367 29.106 29.700 -0.380 0.000 0.751 182 E HN 0.381 nan 8.360 nan 0.000 0.491 183 F N -0.518 119.526 119.950 0.157 0.000 2.706 183 F HA 0.104 4.629 4.527 -0.003 0.000 0.308 183 F C 0.669 176.584 175.800 0.192 0.000 1.095 183 F CA -0.560 57.559 58.000 0.198 0.000 1.244 183 F CB 0.465 39.554 39.000 0.149 0.000 1.063 183 F HN -0.203 nan 8.300 nan 0.000 0.582 184 V N -0.121 119.893 119.914 0.166 0.000 2.775 184 V HA 0.734 4.852 4.120 -0.003 0.000 0.299 184 V C 0.468 176.308 176.094 -0.424 0.000 1.062 184 V CA -1.423 60.814 62.300 -0.105 0.000 1.063 184 V CB 0.484 32.115 31.823 -0.320 0.000 0.994 184 V HN 0.113 nan 8.190 nan 0.000 0.483 185 A N 4.315 126.733 122.820 -0.670 0.000 2.313 185 A HA 0.615 4.933 4.320 -0.003 0.000 0.261 185 A C -1.134 175.811 177.584 -1.066 0.000 1.090 185 A CA -1.287 49.933 52.037 -1.362 0.000 0.807 185 A CB -0.024 18.507 19.000 -0.780 0.000 1.055 185 A HN 0.769 nan 8.150 nan 0.000 0.492 186 P HA -0.217 nan 4.420 nan 0.000 0.216 186 P C 1.279 178.282 177.300 -0.494 0.000 1.150 186 P CA 1.753 64.424 63.100 -0.715 0.000 0.843 186 P CB 0.072 31.400 31.700 -0.620 0.000 0.787 187 E N -0.117 119.815 120.200 -0.447 0.000 2.153 187 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 187 E C 1.969 178.334 176.600 -0.393 0.000 0.988 187 E CA 1.210 57.419 56.400 -0.318 0.000 0.811 187 E CB -1.182 28.378 29.700 -0.233 0.000 0.746 187 E HN 0.301 nan 8.360 nan 0.000 0.466 188 I N 1.201 121.434 120.570 -0.561 0.000 2.233 188 I HA -0.197 3.971 4.170 -0.003 0.000 0.243 188 I C 2.549 178.051 176.117 -1.024 0.000 1.093 188 I CA 0.645 61.455 61.300 -0.817 0.000 1.380 188 I CB -0.141 37.284 38.000 -0.957 0.000 1.067 188 I HN -0.056 nan 8.210 nan 0.000 0.413 189 V N 1.207 120.656 119.914 -0.775 0.000 2.392 189 V HA -0.274 3.844 4.120 -0.003 0.000 0.249 189 V C 1.362 177.273 176.094 -0.305 0.000 1.059 189 V CA 2.067 64.088 62.300 -0.465 0.000 1.051 189 V CB -0.938 30.707 31.823 -0.297 0.000 0.658 189 V HN 0.475 nan 8.190 nan 0.000 0.455 190 N N -1.450 117.098 118.700 -0.254 0.000 2.322 190 N HA 0.127 4.864 4.740 -0.003 0.000 0.194 190 N C -0.293 175.300 175.510 0.139 0.000 1.126 190 N CA -0.111 52.928 53.050 -0.018 0.000 0.845 190 N CB -0.045 38.415 38.487 -0.044 0.000 0.976 190 N HN 0.499 nan 8.380 nan 0.000 0.475 191 Y N -0.270 120.016 120.300 -0.024 0.000 3.168 191 Y HA -0.297 4.251 4.550 -0.003 0.000 0.207 191 Y C -0.092 175.910 175.900 0.170 0.000 1.280 191 Y CA 0.265 58.390 58.100 0.041 0.000 1.235 191 Y CB -2.434 36.070 38.460 0.073 0.000 1.370 191 Y HN 0.245 nan 8.280 nan 0.000 0.537 192 E N -0.029 120.253 120.200 0.138 0.000 2.254 192 E HA 0.446 4.794 4.350 -0.003 0.000 0.258 192 E C -2.351 174.304 176.600 0.091 0.000 1.033 192 E CA -2.435 54.028 56.400 0.106 0.000 0.893 192 E CB 0.735 30.411 29.700 -0.040 0.000 1.204 192 E HN -0.120 nan 8.360 nan 0.000 0.425 193 P HA -0.014 nan 4.420 nan 0.000 0.265 193 P C -1.001 176.285 177.300 -0.023 0.000 1.193 193 P CA 0.689 63.758 63.100 -0.051 0.000 0.765 193 P CB 0.367 31.942 31.700 -0.209 0.000 0.823 194 L N 2.284 123.512 121.223 0.008 0.000 2.342 194 L HA 0.834 5.171 4.340 -0.003 0.000 0.271 194 L C 0.878 177.855 176.870 0.177 0.000 1.008 194 L CA -0.416 54.435 54.840 0.019 0.000 0.818 194 L CB 2.190 44.133 42.059 -0.193 0.000 1.296 194 L HN 0.471 nan 8.230 nan 0.000 0.427 195 G N 0.733 109.655 108.800 0.202 0.000 2.975 195 G HA2 0.463 4.421 3.960 -0.003 0.000 0.291 195 G HA3 0.463 4.421 3.960 -0.003 0.000 0.291 195 G C 0.400 175.333 174.900 0.056 0.000 1.334 195 G CA -0.752 44.431 45.100 0.138 0.000 0.843 195 G HN 0.499 nan 8.290 nan 0.000 0.548 196 L N -0.168 120.973 121.223 -0.137 0.000 2.187 196 L HA -0.063 4.275 4.340 -0.003 0.000 0.213 196 L C 2.605 179.417 176.870 -0.096 0.000 1.100 196 L CA 1.179 55.796 54.840 -0.372 0.000 0.765 196 L CB -0.353 41.281 42.059 -0.708 0.000 0.904 196 L HN 0.497 nan 8.230 nan 0.000 0.437 197 E N 0.792 120.996 120.200 0.007 0.000 2.160 197 E HA -0.212 4.136 4.350 -0.003 0.000 0.195 197 E C 2.329 179.018 176.600 0.149 0.000 0.991 197 E CA 1.298 57.750 56.400 0.087 0.000 0.810 197 E CB -0.360 29.379 29.700 0.065 0.000 0.742 197 E HN 0.487 nan 8.360 nan 0.000 0.466 198 A N 1.313 124.228 122.820 0.157 0.000 1.940 198 A HA -0.243 4.075 4.320 -0.003 0.000 0.219 198 A C 1.649 179.387 177.584 0.258 0.000 1.176 198 A CA 1.841 53.991 52.037 0.189 0.000 0.631 198 A CB -0.469 18.693 19.000 0.270 0.000 0.814 198 A HN 0.107 nan 8.150 nan 0.000 0.446 199 D N -0.588 119.962 120.400 0.249 0.000 2.178 199 D HA -0.120 4.518 4.640 -0.003 0.000 0.201 199 D C 1.912 178.357 176.300 0.241 0.000 0.980 199 D CA 1.073 55.223 54.000 0.251 0.000 0.842 199 D CB -0.249 40.729 40.800 0.296 0.000 0.948 199 D HN 0.279 nan 8.370 nan 0.000 0.472 200 M N -0.587 119.164 119.600 0.253 0.000 2.175 200 M HA -0.113 4.365 4.480 -0.003 0.000 0.264 200 M C 2.093 178.504 176.300 0.186 0.000 1.063 200 M CA 0.687 56.099 55.300 0.187 0.000 1.119 200 M CB -1.161 31.535 32.600 0.161 0.000 1.377 200 M HN 0.314 nan 8.290 nan 0.000 0.415 201 W N 1.379 122.709 121.300 0.051 0.000 2.355 201 W HA -0.147 4.511 4.660 -0.004 0.000 0.309 201 W C 1.966 178.530 176.519 0.074 0.000 1.206 201 W CA 1.765 59.128 57.345 0.031 0.000 1.284 201 W CB -0.596 28.862 29.460 -0.003 0.000 1.145 201 W HN 0.205 nan 8.180 nan 0.000 0.502 202 S N 1.413 117.373 115.700 0.432 0.000 2.383 202 S HA -0.214 4.254 4.470 -0.003 0.000 0.229 202 S C 1.849 176.586 174.600 0.228 0.000 1.030 202 S CA 1.756 60.178 58.200 0.370 0.000 1.002 202 S CB -0.542 62.847 63.200 0.316 0.000 0.829 202 S HN 0.283 nan 8.310 nan 0.000 0.467 203 I N 1.359 122.025 120.570 0.160 0.000 2.286 203 I HA -0.133 4.035 4.170 -0.003 0.000 0.248 203 I C 2.627 178.830 176.117 0.143 0.000 1.115 203 I CA 1.052 62.440 61.300 0.147 0.000 1.392 203 I CB -0.716 37.367 38.000 0.137 0.000 1.065 203 I HN 0.373 nan 8.210 nan 0.000 0.418 204 G N 0.357 109.166 108.800 0.015 0.000 2.402 204 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.216 204 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.216 204 G C 1.695 176.569 174.900 -0.044 0.000 1.162 204 G CA 0.742 45.799 45.100 -0.072 0.000 0.777 204 G HN 0.235 nan 8.290 nan 0.000 0.539 205 V N 1.144 121.014 119.914 -0.074 0.000 2.307 205 V HA -0.135 3.983 4.120 -0.003 0.000 0.245 205 V C 2.777 178.997 176.094 0.210 0.000 1.045 205 V CA 1.467 63.765 62.300 -0.004 0.000 1.024 205 V CB -0.391 31.472 31.823 0.067 0.000 0.651 205 V HN 0.382 nan 8.190 nan 0.000 0.449 206 I N 0.101 120.852 120.570 0.301 0.000 2.208 206 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 206 I C 2.543 178.818 176.117 0.265 0.000 1.097 206 I CA 1.934 63.418 61.300 0.307 0.000 1.363 206 I CB -0.654 37.473 38.000 0.212 0.000 1.051 206 I HN 0.333 nan 8.210 nan 0.000 0.413 207 T N -0.186 114.534 114.554 0.277 0.000 2.746 207 T HA -0.255 4.093 4.350 -0.003 0.000 0.267 207 T C 1.776 176.668 174.700 0.321 0.000 1.039 207 T CA 1.476 63.766 62.100 0.317 0.000 1.142 207 T CB -0.487 68.631 68.868 0.417 0.000 0.866 207 T HN 0.326 nan 8.240 nan 0.000 0.444 208 Y N 1.609 122.020 120.300 0.184 0.000 2.128 208 Y HA -0.132 4.416 4.550 -0.004 0.000 0.284 208 Y C 2.036 178.057 175.900 0.202 0.000 1.154 208 Y CA 0.952 59.200 58.100 0.247 0.000 1.149 208 Y CB -0.499 38.009 38.460 0.080 0.000 0.976 208 Y HN 0.183 nan 8.280 nan 0.000 0.505 209 I N -0.555 120.252 120.570 0.395 0.000 2.226 209 I HA -0.340 3.828 4.170 -0.003 0.000 0.245 209 I C 2.343 178.529 176.117 0.114 0.000 1.100 209 I CA 1.260 62.707 61.300 0.244 0.000 1.374 209 I CB -0.484 37.664 38.000 0.247 0.000 1.057 209 I HN 0.242 nan 8.210 nan 0.000 0.413 210 L N 0.160 121.467 121.223 0.139 0.000 2.042 210 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 210 L C 2.455 179.358 176.870 0.056 0.000 1.076 210 L CA 1.471 56.372 54.840 0.102 0.000 0.749 210 L CB -0.440 41.712 42.059 0.154 0.000 0.893 210 L HN 0.301 nan 8.230 nan 0.000 0.432 211 L N -1.196 120.050 121.223 0.039 0.000 2.209 211 L HA -0.075 4.263 4.340 -0.003 0.000 0.207 211 L C 2.489 179.163 176.870 -0.326 0.000 1.094 211 L CA 1.214 56.011 54.840 -0.072 0.000 0.790 211 L CB -0.202 41.858 42.059 0.002 0.000 0.932 211 L HN 0.351 nan 8.230 nan 0.000 0.447 212 S N -1.959 113.492 115.700 -0.414 0.000 2.524 212 S HA 0.226 4.694 4.470 -0.003 0.000 0.222 212 S C 1.524 175.845 174.600 -0.465 0.000 1.040 212 S CA 0.443 58.275 58.200 -0.613 0.000 0.915 212 S CB 1.006 63.681 63.200 -0.876 0.000 0.831 212 S HN 0.393 nan 8.310 nan 0.000 0.492 213 G N 1.072 109.718 108.800 -0.257 0.000 2.159 213 G HA2 0.003 3.960 3.960 -0.003 0.000 0.256 213 G HA3 0.003 3.960 3.960 -0.003 0.000 0.256 213 G C 0.149 174.920 174.900 -0.214 0.000 0.977 213 G CA 0.093 45.062 45.100 -0.217 0.000 0.652 213 G HN 1.419 nan 8.290 nan 0.000 0.531 214 A N -0.716 122.005 122.820 -0.165 0.000 2.413 214 A HA 0.881 5.199 4.320 -0.003 0.000 0.307 214 A C 0.129 177.834 177.584 0.201 0.000 1.087 214 A CA 0.538 52.562 52.037 -0.022 0.000 0.750 214 A CB 1.741 20.695 19.000 -0.077 0.000 1.296 214 A HN 1.359 nan 8.150 nan 0.000 0.423 215 S N 1.766 117.521 115.700 0.092 0.000 2.475 215 S HA 0.480 4.948 4.470 -0.003 0.000 0.281 215 S C -1.091 173.359 174.600 -0.250 0.000 1.198 215 S CA -1.536 56.632 58.200 -0.053 0.000 1.063 215 S CB 0.778 63.934 63.200 -0.075 0.000 0.972 215 S HN 0.555 nan 8.310 nan 0.000 0.486 216 P HA -0.055 nan 4.420 nan 0.000 0.217 216 P C 0.436 177.175 177.300 -0.935 0.000 1.150 216 P CA 1.399 63.742 63.100 -1.262 0.000 0.832 216 P CB 0.004 30.465 31.700 -2.064 0.000 0.787 217 F N -1.797 118.012 119.950 -0.235 0.000 2.706 217 F HA 0.271 4.796 4.527 -0.004 0.000 0.313 217 F C 1.057 176.818 175.800 -0.065 0.000 1.096 217 F CA -0.888 57.053 58.000 -0.099 0.000 1.219 217 F CB -0.531 38.438 39.000 -0.052 0.000 1.051 217 F HN -0.223 nan 8.300 nan 0.000 0.568 218 L N 1.706 122.950 121.223 0.035 0.000 2.584 218 L HA 0.385 4.723 4.340 -0.003 0.000 0.272 218 L C 0.595 177.497 176.870 0.053 0.000 1.195 218 L CA 0.254 55.116 54.840 0.036 0.000 0.920 218 L CB -0.259 41.806 42.059 0.011 0.000 1.173 218 L HN 0.183 nan 8.230 nan 0.000 0.489 219 G N 3.036 111.871 108.800 0.058 0.000 2.887 219 G HA2 0.255 4.213 3.960 -0.003 0.000 0.277 219 G HA3 0.255 4.213 3.960 -0.003 0.000 0.277 219 G C 0.074 175.003 174.900 0.047 0.000 1.346 219 G CA -0.255 44.878 45.100 0.055 0.000 1.058 219 G HN 0.629 nan 8.290 nan 0.000 0.535 220 D N -0.595 119.831 120.400 0.043 0.000 2.323 220 D HA 0.067 4.705 4.640 -0.003 0.000 0.209 220 D C 1.277 177.599 176.300 0.037 0.000 0.973 220 D CA 1.209 55.233 54.000 0.039 0.000 0.874 220 D CB 0.360 41.181 40.800 0.036 0.000 0.930 220 D HN 0.462 nan 8.370 nan 0.000 0.521 221 T N -3.454 111.122 114.554 0.037 0.000 2.883 221 T HA 0.358 4.706 4.350 -0.003 0.000 0.296 221 T C 0.858 175.577 174.700 0.032 0.000 1.117 221 T CA -0.831 61.289 62.100 0.034 0.000 1.006 221 T CB 2.707 71.595 68.868 0.034 0.000 1.191 221 T HN -0.335 nan 8.240 nan 0.000 0.508 222 K N 0.336 120.751 120.400 0.025 0.000 2.057 222 K HA -0.145 4.173 4.320 -0.003 0.000 0.207 222 K C 2.617 179.223 176.600 0.010 0.000 1.049 222 K CA 1.682 57.976 56.287 0.011 0.000 0.931 222 K CB -0.091 32.401 32.500 -0.014 0.000 0.714 222 K HN 0.726 nan 8.250 nan 0.000 0.440 223 Q N 1.157 120.970 119.800 0.023 0.000 2.124 223 Q HA -0.205 4.133 4.340 -0.003 0.000 0.202 223 Q C 1.478 177.498 176.000 0.034 0.000 0.977 223 Q CA 1.564 57.385 55.803 0.031 0.000 0.850 223 Q CB -0.297 28.469 28.738 0.048 0.000 0.901 223 Q HN 0.412 nan 8.270 nan 0.000 0.429 224 E N 0.629 120.851 120.200 0.037 0.000 2.077 224 E HA -0.107 4.241 4.350 -0.003 0.000 0.193 224 E C 2.023 178.654 176.600 0.052 0.000 0.989 224 E CA 1.705 58.131 56.400 0.044 0.000 0.800 224 E CB 0.030 29.757 29.700 0.044 0.000 0.746 224 E HN 0.462 nan 8.360 nan 0.000 0.452 225 T N 1.609 116.193 114.554 0.050 0.000 2.708 225 T HA -0.135 4.213 4.350 -0.003 0.000 0.266 225 T C 1.968 176.691 174.700 0.038 0.000 1.037 225 T CA 0.891 63.029 62.100 0.063 0.000 1.146 225 T CB -0.207 68.692 68.868 0.051 0.000 0.865 225 T HN 0.088 nan 8.240 nan 0.000 0.435 226 L N 0.716 121.949 121.223 0.016 0.000 2.083 226 L HA -0.068 4.270 4.340 -0.003 0.000 0.209 226 L C 3.026 179.879 176.870 -0.028 0.000 1.083 226 L CA 1.132 55.965 54.840 -0.011 0.000 0.752 226 L CB -0.669 41.400 42.059 0.018 0.000 0.899 226 L HN 0.240 nan 8.230 nan 0.000 0.433 227 A N 0.362 123.187 122.820 0.008 0.000 1.898 227 A HA -0.217 4.101 4.320 -0.003 0.000 0.216 227 A C 2.017 179.612 177.584 0.018 0.000 1.181 227 A CA 1.998 54.043 52.037 0.013 0.000 0.620 227 A CB -0.765 18.253 19.000 0.031 0.000 0.819 227 A HN 0.516 nan 8.150 nan 0.000 0.442 228 N N -0.266 118.467 118.700 0.055 0.000 2.120 228 N HA -0.117 4.621 4.740 -0.003 0.000 0.188 228 N C 1.586 177.131 175.510 0.059 0.000 1.024 228 N CA 1.302 54.435 53.050 0.139 0.000 0.852 228 N CB -0.209 38.426 38.487 0.247 0.000 1.003 228 N HN 0.262 nan 8.380 nan 0.000 0.424 229 V N 0.356 120.166 119.914 -0.173 0.000 2.295 229 V HA -0.233 3.885 4.120 -0.003 0.000 0.246 229 V C 2.388 178.264 176.094 -0.362 0.000 1.049 229 V CA 1.668 63.636 62.300 -0.554 0.000 1.024 229 V CB -0.625 30.899 31.823 -0.499 0.000 0.648 229 V HN 0.321 nan 8.190 nan 0.000 0.447 230 S N -0.250 115.312 115.700 -0.231 0.000 2.399 230 S HA -0.131 4.337 4.470 -0.003 0.000 0.231 230 S C 1.809 176.359 174.600 -0.083 0.000 1.022 230 S CA 1.464 59.556 58.200 -0.181 0.000 0.983 230 S CB -0.251 62.880 63.200 -0.115 0.000 0.803 230 S HN 0.627 nan 8.310 nan 0.000 0.480 231 A N -0.036 122.774 122.820 -0.016 0.000 2.275 231 A HA 0.486 4.804 4.320 -0.003 0.000 0.212 231 A C 0.956 178.614 177.584 0.123 0.000 1.201 231 A CA 0.410 52.474 52.037 0.045 0.000 0.843 231 A CB -0.196 18.836 19.000 0.054 0.000 0.873 231 A HN 0.864 nan 8.150 nan 0.000 0.492 232 V N -0.111 119.910 119.914 0.180 0.000 5.616 232 V HA -0.251 3.867 4.120 -0.003 0.000 0.301 232 V C 0.296 176.688 176.094 0.497 0.000 0.564 232 V CA 1.252 63.819 62.300 0.444 0.000 0.653 232 V CB -2.627 29.432 31.823 0.393 0.000 0.372 232 V HN 0.840 nan 8.190 nan 0.000 1.029 233 N N 1.849 120.839 118.700 0.483 0.000 2.807 233 N HA 0.502 5.240 4.740 -0.003 0.000 0.259 233 N C -0.582 175.090 175.510 0.271 0.000 1.149 233 N CA -0.427 52.801 53.050 0.297 0.000 1.042 233 N CB 0.239 38.853 38.487 0.212 0.000 1.367 233 N HN 0.775 nan 8.380 nan 0.000 0.516 234 Y N 0.233 120.482 120.300 -0.084 0.000 2.625 234 Y HA 0.581 5.129 4.550 -0.003 0.000 0.338 234 Y C -1.500 174.184 175.900 -0.359 0.000 1.123 234 Y CA -1.240 56.604 58.100 -0.427 0.000 1.046 234 Y CB 0.949 38.778 38.460 -1.052 0.000 1.299 234 Y HN 0.343 nan 8.280 nan 0.000 0.464 235 E N 1.325 121.202 120.200 -0.539 0.000 2.412 235 E HA 0.419 4.767 4.350 -0.003 0.000 0.279 235 E C -2.109 174.308 176.600 -0.305 0.000 0.984 235 E CA -0.990 55.063 56.400 -0.579 0.000 0.788 235 E CB 1.793 31.314 29.700 -0.298 0.000 1.277 235 E HN 0.443 nan 8.360 nan 0.000 0.455 236 F N 1.891 121.746 119.950 -0.159 0.000 2.515 236 F HA 0.199 4.724 4.527 -0.003 0.000 0.353 236 F C 0.422 176.196 175.800 -0.043 0.000 1.213 236 F CA -0.525 57.267 58.000 -0.347 0.000 1.194 236 F CB 0.346 38.967 39.000 -0.632 0.000 1.488 236 F HN 0.199 nan 8.300 nan 0.000 0.619 237 E N 2.707 123.098 120.200 0.318 0.000 2.493 237 E HA -0.085 4.263 4.350 -0.003 0.000 0.255 237 E C 0.821 177.543 176.600 0.203 0.000 0.999 237 E CA 0.245 56.749 56.400 0.173 0.000 0.934 237 E CB 0.540 30.244 29.700 0.006 0.000 0.940 237 E HN 0.539 nan 8.360 nan 0.000 0.473 238 D N 2.813 123.261 120.400 0.081 0.000 2.149 238 D HA -0.219 4.419 4.640 -0.003 0.000 0.198 238 D C 1.499 177.818 176.300 0.030 0.000 0.990 238 D CA 1.158 55.203 54.000 0.074 0.000 0.839 238 D CB 0.153 40.967 40.800 0.024 0.000 0.948 238 D HN 0.639 nan 8.370 nan 0.000 0.460 239 E N -0.484 119.658 120.200 -0.097 0.000 2.209 239 E HA -0.191 4.157 4.350 -0.003 0.000 0.196 239 E C 1.518 178.112 176.600 -0.010 0.000 0.993 239 E CA 0.983 57.300 56.400 -0.137 0.000 0.819 239 E CB 0.023 29.537 29.700 -0.311 0.000 0.745 239 E HN 0.520 nan 8.360 nan 0.000 0.477 240 Y N -2.315 117.993 120.300 0.013 0.000 2.479 240 Y HA 0.076 4.624 4.550 -0.003 0.000 0.283 240 Y C 1.085 176.765 175.900 -0.366 0.000 1.109 240 Y CA -0.374 57.615 58.100 -0.185 0.000 1.239 240 Y CB 0.461 38.773 38.460 -0.246 0.000 1.108 240 Y HN -0.010 nan 8.280 nan 0.000 0.548 241 F N -0.644 119.366 119.950 0.099 0.000 2.661 241 F HA 0.078 4.603 4.527 -0.003 0.000 0.306 241 F C 2.185 177.970 175.800 -0.025 0.000 1.094 241 F CA -0.043 57.959 58.000 0.004 0.000 1.254 241 F CB -0.012 38.971 39.000 -0.029 0.000 1.040 241 F HN -0.066 nan 8.300 nan 0.000 0.562 242 S N -0.135 115.639 115.700 0.123 0.000 2.420 242 S HA -0.240 4.228 4.470 -0.003 0.000 0.237 242 S C 1.197 175.820 174.600 0.038 0.000 1.023 242 S CA 1.698 59.937 58.200 0.064 0.000 0.991 242 S CB -0.638 62.585 63.200 0.038 0.000 0.792 242 S HN 0.575 nan 8.310 nan 0.000 0.488 243 N N 0.453 119.169 118.700 0.028 0.000 2.234 243 N HA 0.182 4.920 4.740 -0.003 0.000 0.227 243 N C -0.972 174.548 175.510 0.016 0.000 1.151 243 N CA -0.112 52.947 53.050 0.015 0.000 0.865 243 N CB 0.774 39.264 38.487 0.005 0.000 1.066 243 N HN 0.242 nan 8.380 nan 0.000 0.515 244 T N 0.574 115.146 114.554 0.030 0.000 2.875 244 T HA 0.186 4.534 4.350 -0.003 0.000 0.284 244 T C 0.518 175.215 174.700 -0.004 0.000 0.995 244 T CA -0.640 61.480 62.100 0.033 0.000 1.060 244 T CB 1.436 70.367 68.868 0.106 0.000 0.967 244 T HN 0.127 nan 8.240 nan 0.000 0.476 245 S N 1.890 117.585 115.700 -0.009 0.000 2.573 245 S HA 0.315 4.783 4.470 -0.003 0.000 0.277 245 S C 1.662 176.180 174.600 -0.136 0.000 1.346 245 S CA -0.317 57.861 58.200 -0.036 0.000 1.034 245 S CB 0.641 63.861 63.200 0.034 0.000 0.879 245 S HN 0.806 nan 8.310 nan 0.000 0.528 246 A N 2.362 125.116 122.820 -0.110 0.000 1.969 246 A HA 0.047 4.365 4.320 -0.003 0.000 0.218 246 A C 2.106 179.590 177.584 -0.167 0.000 1.169 246 A CA 0.988 52.935 52.037 -0.150 0.000 0.635 246 A CB -0.827 18.122 19.000 -0.085 0.000 0.810 246 A HN 0.876 nan 8.150 nan 0.000 0.445 247 L N -0.935 120.219 121.223 -0.115 0.000 2.083 247 L HA -0.199 4.139 4.340 -0.003 0.000 0.209 247 L C 3.076 179.724 176.870 -0.370 0.000 1.083 247 L CA 1.083 55.881 54.840 -0.070 0.000 0.752 247 L CB -0.449 41.672 42.059 0.105 0.000 0.899 247 L HN 0.474 nan 8.230 nan 0.000 0.433 248 A N -0.035 122.306 122.820 -0.798 0.000 1.902 248 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 248 A C 2.258 179.384 177.584 -0.765 0.000 1.181 248 A CA 1.642 52.797 52.037 -1.470 0.000 0.623 248 A CB -0.302 18.049 19.000 -1.080 0.000 0.818 248 A HN 0.324 nan 8.150 nan 0.000 0.443 249 K N -0.445 119.601 120.400 -0.589 0.000 2.097 249 K HA -0.150 4.168 4.320 -0.003 0.000 0.205 249 K C 1.848 178.280 176.600 -0.279 0.000 1.050 249 K CA 1.207 57.062 56.287 -0.719 0.000 0.938 249 K CB -0.196 31.651 32.500 -1.089 0.000 0.718 249 K HN 0.591 nan 8.250 nan 0.000 0.442 250 D N 0.673 120.977 120.400 -0.160 0.000 2.104 250 D HA -0.202 4.436 4.640 -0.003 0.000 0.194 250 D C 1.804 178.163 176.300 0.098 0.000 0.994 250 D CA 1.062 55.090 54.000 0.046 0.000 0.830 250 D CB -0.022 40.860 40.800 0.137 0.000 0.959 250 D HN 0.107 nan 8.370 nan 0.000 0.452 251 F N 1.366 121.177 119.950 -0.231 0.000 2.095 251 F HA -0.167 4.358 4.527 -0.003 0.000 0.298 251 F C 2.356 178.034 175.800 -0.203 0.000 1.104 251 F CA 1.397 59.104 58.000 -0.489 0.000 1.232 251 F CB -0.296 38.315 39.000 -0.649 0.000 0.987 251 F HN -0.071 nan 8.300 nan 0.000 0.475 252 I N -0.087 120.510 120.570 0.046 0.000 2.202 252 I HA -0.277 3.891 4.170 -0.003 0.000 0.242 252 I C 2.561 178.698 176.117 0.033 0.000 1.091 252 I CA 1.440 62.782 61.300 0.069 0.000 1.368 252 I CB -0.518 37.651 38.000 0.282 0.000 1.058 252 I HN 0.060 nan 8.210 nan 0.000 0.410 253 R N 1.162 121.769 120.500 0.179 0.000 2.127 253 R HA -0.129 4.209 4.340 -0.003 0.000 0.238 253 R C 2.162 178.503 176.300 0.069 0.000 1.134 253 R CA 1.358 57.578 56.100 0.199 0.000 0.975 253 R CB -0.063 30.381 30.300 0.241 0.000 0.865 253 R HN 0.275 nan 8.270 nan 0.000 0.447 254 R N -0.505 119.989 120.500 -0.009 0.000 2.313 254 R HA 0.074 4.412 4.340 -0.003 0.000 0.199 254 R C 1.511 177.760 176.300 -0.086 0.000 0.958 254 R CA 0.403 56.486 56.100 -0.028 0.000 1.047 254 R CB 0.244 30.536 30.300 -0.012 0.000 0.955 254 R HN 0.281 nan 8.270 nan 0.000 0.481 255 L N -0.197 120.928 121.223 -0.164 0.000 2.388 255 L HA 0.143 4.481 4.340 -0.003 0.000 0.209 255 L C 0.806 177.573 176.870 -0.172 0.000 1.061 255 L CA 0.210 54.948 54.840 -0.171 0.000 0.834 255 L CB 0.275 42.169 42.059 -0.275 0.000 1.029 255 L HN 0.079 nan 8.230 nan 0.000 0.473 256 L N 1.887 122.922 121.223 -0.314 0.000 2.480 256 L HA 0.212 4.550 4.340 -0.003 0.000 0.243 256 L C -0.832 176.030 176.870 -0.014 0.000 1.315 256 L CA -0.267 54.206 54.840 -0.611 0.000 1.231 256 L CB -0.020 41.516 42.059 -0.871 0.000 1.444 256 L HN -0.068 nan 8.230 nan 0.000 0.409 257 V N 0.938 120.999 119.914 0.245 0.000 2.448 257 V HA 0.143 4.261 4.120 -0.003 0.000 0.295 257 V C 1.066 177.390 176.094 0.383 0.000 1.025 257 V CA -0.712 61.758 62.300 0.285 0.000 0.859 257 V CB 2.228 34.148 31.823 0.162 0.000 0.988 257 V HN 0.470 nan 8.190 nan 0.000 0.431 258 K N 2.387 122.951 120.400 0.274 0.000 2.026 258 K HA -0.129 4.189 4.320 -0.003 0.000 0.208 258 K C 0.892 177.511 176.600 0.032 0.000 1.048 258 K CA 1.357 57.709 56.287 0.107 0.000 0.929 258 K CB 0.083 32.614 32.500 0.053 0.000 0.713 258 K HN 0.772 nan 8.250 nan 0.000 0.439 259 D N 0.560 120.992 120.400 0.052 0.000 2.346 259 D HA 0.028 4.666 4.640 -0.003 0.000 0.260 259 D C -1.931 174.393 176.300 0.041 0.000 1.252 259 D CA -2.041 51.974 54.000 0.026 0.000 0.895 259 D CB 1.461 42.279 40.800 0.030 0.000 1.097 259 D HN 0.021 nan 8.370 nan 0.000 0.489 260 P HA -0.142 nan 4.420 nan 0.000 0.217 260 P C 0.885 178.209 177.300 0.040 0.000 1.148 260 P CA 1.316 64.435 63.100 0.032 0.000 0.828 260 P CB 0.263 31.963 31.700 0.001 0.000 0.783 261 K N -0.321 120.096 120.400 0.027 0.000 2.288 261 K HA -0.056 4.262 4.320 -0.003 0.000 0.201 261 K C 1.609 178.232 176.600 0.038 0.000 1.048 261 K CA 1.037 57.341 56.287 0.028 0.000 0.956 261 K CB -0.126 32.385 32.500 0.017 0.000 0.746 261 K HN 0.215 nan 8.250 nan 0.000 0.461 262 K N 0.454 120.882 120.400 0.045 0.000 2.393 262 K HA 0.056 4.374 4.320 -0.003 0.000 0.193 262 K C 0.685 177.321 176.600 0.060 0.000 1.026 262 K CA -0.156 56.161 56.287 0.050 0.000 1.064 262 K CB 0.403 32.934 32.500 0.052 0.000 0.833 262 K HN -0.012 nan 8.250 nan 0.000 0.521 263 R N 1.284 121.826 120.500 0.070 0.000 2.539 263 R HA 0.173 4.511 4.340 -0.003 0.000 0.275 263 R C -0.059 176.274 176.300 0.054 0.000 1.077 263 R CA -0.148 55.997 56.100 0.074 0.000 1.097 263 R CB 0.521 30.888 30.300 0.112 0.000 1.018 263 R HN -0.004 nan 8.270 nan 0.000 0.483 264 M N 2.523 122.138 119.600 0.024 0.000 2.249 264 M HA 0.015 4.493 4.480 -0.003 0.000 0.340 264 M C 0.701 177.032 176.300 0.051 0.000 1.166 264 M CA 0.460 55.773 55.300 0.022 0.000 1.115 264 M CB 0.927 33.501 32.600 -0.043 0.000 1.606 264 M HN 0.748 nan 8.290 nan 0.000 0.448 265 T N -0.838 113.763 114.554 0.078 0.000 2.810 265 T HA 0.255 4.603 4.350 -0.003 0.000 0.277 265 T C 0.923 175.709 174.700 0.142 0.000 0.973 265 T CA -0.904 61.267 62.100 0.119 0.000 0.949 265 T CB 0.995 69.934 68.868 0.119 0.000 1.075 265 T HN 0.596 nan 8.240 nan 0.000 0.537 266 I N 0.769 121.468 120.570 0.215 0.000 2.286 266 I HA -0.106 4.062 4.170 -0.003 0.000 0.248 266 I C 2.633 178.855 176.117 0.175 0.000 1.115 266 I CA 1.496 62.918 61.300 0.204 0.000 1.392 266 I CB -0.711 37.437 38.000 0.247 0.000 1.065 266 I HN 0.712 nan 8.210 nan 0.000 0.418 267 Q N -0.128 119.789 119.800 0.195 0.000 2.119 267 Q HA -0.200 4.138 4.340 -0.003 0.000 0.201 267 Q C 1.782 177.835 176.000 0.087 0.000 0.972 267 Q CA 1.636 57.511 55.803 0.121 0.000 0.847 267 Q CB -0.218 28.619 28.738 0.165 0.000 0.903 267 Q HN 0.533 nan 8.270 nan 0.000 0.433 268 D N 0.325 120.789 120.400 0.107 0.000 2.117 268 D HA -0.141 4.497 4.640 -0.003 0.000 0.197 268 D C 2.165 178.559 176.300 0.155 0.000 0.987 268 D CA 1.723 55.790 54.000 0.111 0.000 0.829 268 D CB -0.248 40.609 40.800 0.095 0.000 0.961 268 D HN 0.234 nan 8.370 nan 0.000 0.460 269 S N 0.426 116.212 115.700 0.143 0.000 2.399 269 S HA -0.115 4.353 4.470 -0.003 0.000 0.231 269 S C 2.205 176.994 174.600 0.315 0.000 1.022 269 S CA 0.632 58.977 58.200 0.241 0.000 0.983 269 S CB -0.641 62.675 63.200 0.193 0.000 0.803 269 S HN 0.249 nan 8.310 nan 0.000 0.480 270 L N 0.324 121.637 121.223 0.151 0.000 2.313 270 L HA 0.072 4.410 4.340 -0.003 0.000 0.214 270 L C 2.491 179.410 176.870 0.083 0.000 1.119 270 L CA 0.705 55.585 54.840 0.067 0.000 0.809 270 L CB -0.297 41.704 42.059 -0.097 0.000 0.933 270 L HN 0.339 nan 8.230 nan 0.000 0.449 271 Q N -1.663 118.208 119.800 0.118 0.000 2.356 271 Q HA 0.062 4.400 4.340 -0.003 0.000 0.205 271 Q C 0.548 176.644 176.000 0.161 0.000 0.901 271 Q CA 0.104 55.969 55.803 0.102 0.000 0.938 271 Q CB -0.004 28.777 28.738 0.070 0.000 1.081 271 Q HN 0.406 nan 8.270 nan 0.000 0.517 272 H N 2.514 121.683 119.070 0.166 0.000 2.928 272 H HA -0.004 4.550 4.556 -0.004 0.000 0.338 272 H C -1.651 173.802 175.328 0.209 0.000 1.047 272 H CA -1.108 55.078 56.048 0.229 0.000 1.435 272 H CB 1.339 31.353 29.762 0.420 0.000 1.428 272 H HN -0.163 nan 8.280 nan 0.000 0.590 273 P HA -0.186 nan 4.420 nan 0.000 0.217 273 P C 1.239 178.694 177.300 0.258 0.000 1.148 273 P CA 1.343 64.467 63.100 0.041 0.000 0.834 273 P CB -0.141 31.508 31.700 -0.086 0.000 0.783 274 W N -0.440 121.059 121.300 0.333 0.000 2.436 274 W HA -0.061 4.598 4.660 -0.002 0.000 0.284 274 W C 1.648 178.187 176.519 0.033 0.000 1.225 274 W CA 1.129 58.583 57.345 0.181 0.000 1.271 274 W CB -0.274 29.284 29.460 0.164 0.000 1.114 274 W HN -0.180 nan 8.180 nan 0.000 0.559 275 I N -0.060 120.592 120.570 0.136 0.000 2.729 275 I HA -0.013 4.155 4.170 -0.003 0.000 0.256 275 I C 0.808 176.897 176.117 -0.046 0.000 1.115 275 I CA 0.373 61.617 61.300 -0.093 0.000 1.446 275 I CB -1.598 36.410 38.000 0.013 0.000 1.176 275 I HN -0.327 nan 8.210 nan 0.000 0.446 276 K N 4.649 125.076 120.400 0.045 0.000 2.473 276 K HA -0.015 4.303 4.320 -0.003 0.000 0.277 276 K C -1.967 174.622 176.600 -0.017 0.000 1.052 276 K CA -0.470 55.827 56.287 0.016 0.000 1.114 276 K CB -0.219 32.306 32.500 0.041 0.000 0.869 276 K HN 0.141 nan 8.250 nan 0.000 0.481 292 Q N 0.316 119.780 119.800 -0.560 0.000 2.319 292 Q HA 0.207 4.545 4.340 -0.003 0.000 0.202 292 Q C -0.604 174.949 176.000 -0.744 0.000 0.896 292 Q CA 0.540 55.843 55.803 -0.833 0.000 0.942 292 Q CB 0.050 27.661 28.738 -1.879 0.000 1.083 292 Q HN 0.356 nan 8.270 nan 0.000 0.510 293 F N 1.429 121.270 119.950 -0.182 0.000 2.402 293 F HA 0.591 5.116 4.527 -0.003 0.000 0.355 293 F C 0.209 175.970 175.800 -0.066 0.000 1.123 293 F CA -0.596 57.338 58.000 -0.109 0.000 1.021 293 F CB 1.368 40.311 39.000 -0.094 0.000 1.160 293 F HN -0.009 nan 8.300 nan 0.000 0.451 294 E N 0.000 120.273 120.200 0.121 0.000 2.725 294 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 294 E CA 0.000 56.440 56.400 0.067 0.000 0.976 294 E CB 0.000 29.722 29.700 0.036 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440