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 1f6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRDLKGIFSA LLVSFNEDGT INEKGLRQII RHNIDKMKVD GLYVGGSTGE DATA SEQUENCE NFMLSTEEKK EIFRIAKDEA KDQIALIAQV GSVNLKEAVE LGKYATELGY DATA SEQUENCE DCLSAVTPFY YKFSFPEIKH YYDTIIAETG SNMIVYSIPF LTGVNMGIEQ DATA SEQUENCE FGELYKNPKV LGVKFTAGDF YLLERLKKAY PNHLIWAGFD EMMLPAASLG DATA SEQUENCE VDGAIGSTFN VNGVRARQIF ELTKAGKLKE ALEIQHVTND LIEGILANGL DATA SEQUENCE YLTIKELLKL EGVDAGYCRE PMTSKATAEQ VAKAKDLKAK FLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 R N 3.302 123.827 120.500 0.042 0.000 2.474 2 R HA -0.107 4.232 4.340 -0.001 0.000 0.275 2 R C -0.540 175.815 176.300 0.092 0.000 0.945 2 R CA 1.121 57.255 56.100 0.056 0.000 1.115 2 R CB 0.023 30.355 30.300 0.054 0.000 0.874 2 R HN 0.350 nan 8.270 nan 0.000 0.421 3 D N 3.691 124.147 120.400 0.094 0.000 2.458 3 D HA -0.026 4.613 4.640 -0.001 0.000 0.243 3 D C 0.402 176.840 176.300 0.230 0.000 1.146 3 D CA 0.293 54.370 54.000 0.128 0.000 0.877 3 D CB 0.691 41.550 40.800 0.097 0.000 1.176 3 D HN 0.523 nan 8.370 nan 0.000 0.461 4 L N 2.806 124.209 121.223 0.299 0.000 2.808 4 L HA 0.189 4.529 4.340 -0.001 0.000 0.246 4 L C 1.105 178.362 176.870 0.644 0.000 1.153 4 L CA -0.234 54.915 54.840 0.515 0.000 0.956 4 L CB 0.055 42.379 42.059 0.442 0.000 1.270 4 L HN 0.136 nan 8.230 nan 0.000 0.528 5 K N 0.525 121.159 120.400 0.391 0.000 2.138 5 K HA 0.565 4.885 4.320 -0.001 0.000 0.251 5 K C 0.627 177.433 176.600 0.344 0.000 1.015 5 K CA 0.484 56.933 56.287 0.271 0.000 0.917 5 K CB 1.052 33.614 32.500 0.102 0.000 1.021 5 K HN 0.098 nan 8.250 nan 0.000 0.485 6 G N 0.505 109.410 108.800 0.175 0.000 2.416 6 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.203 6 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.203 6 G C -1.198 173.715 174.900 0.021 0.000 1.227 6 G CA -0.925 44.181 45.100 0.010 0.000 1.041 6 G HN 0.385 nan 8.290 nan 0.000 0.546 7 I N 1.008 121.548 120.570 -0.050 0.000 2.330 7 I HA 0.574 4.744 4.170 -0.001 0.000 0.289 7 I C -0.727 175.436 176.117 0.076 0.000 1.001 7 I CA -0.423 60.846 61.300 -0.052 0.000 1.193 7 I CB 0.484 38.309 38.000 -0.292 0.000 1.345 7 I HN 0.306 nan 8.210 nan 0.000 0.461 8 F N 3.343 123.386 119.950 0.155 0.000 2.482 8 F HA 0.375 4.902 4.527 -0.001 0.000 0.331 8 F C 0.893 176.851 175.800 0.264 0.000 1.115 8 F CA -0.471 57.626 58.000 0.162 0.000 0.955 8 F CB 1.817 40.868 39.000 0.085 0.000 1.136 8 F HN 0.284 nan 8.300 nan 0.000 0.452 9 S N 1.756 117.650 115.700 0.324 0.000 2.565 9 S HA 0.616 5.085 4.470 -0.001 0.000 0.274 9 S C -0.072 174.639 174.600 0.185 0.000 1.309 9 S CA -0.696 57.657 58.200 0.256 0.000 1.043 9 S CB 1.078 64.392 63.200 0.190 0.000 0.939 9 S HN 0.692 nan 8.310 nan 0.000 0.504 10 A N 3.128 125.987 122.820 0.065 0.000 2.343 10 A HA 0.400 4.720 4.320 -0.001 0.000 0.305 10 A C -0.124 177.517 177.584 0.096 0.000 1.308 10 A CA -0.491 51.610 52.037 0.107 0.000 0.949 10 A CB -0.362 18.646 19.000 0.013 0.000 1.148 10 A HN 0.717 nan 8.150 nan 0.000 0.545 11 L N 3.870 125.167 121.223 0.123 0.000 2.534 11 L HA 0.248 4.588 4.340 -0.001 0.000 0.271 11 L C -0.363 176.542 176.870 0.058 0.000 1.178 11 L CA 0.379 55.268 54.840 0.082 0.000 0.907 11 L CB -0.160 41.948 42.059 0.081 0.000 1.164 11 L HN 0.572 nan 8.230 nan 0.000 0.482 12 L N 5.416 126.667 121.223 0.047 0.000 2.421 12 L HA 0.493 4.832 4.340 -0.001 0.000 0.263 12 L C -0.082 176.791 176.870 0.005 0.000 1.122 12 L CA -0.038 54.837 54.840 0.057 0.000 0.804 12 L CB 1.371 43.469 42.059 0.065 0.000 1.150 12 L HN 0.363 nan 8.230 nan 0.000 0.457 13 V N 0.175 120.078 119.914 -0.019 0.000 2.581 13 V HA 0.411 4.531 4.120 -0.001 0.000 0.303 13 V C -0.069 175.812 176.094 -0.356 0.000 1.041 13 V CA -0.712 61.434 62.300 -0.255 0.000 0.907 13 V CB 1.882 33.422 31.823 -0.472 0.000 0.994 13 V HN 0.750 nan 8.190 nan 0.000 0.442 14 S N 3.735 119.212 115.700 -0.372 0.000 2.465 14 S HA 0.657 5.126 4.470 -0.001 0.000 0.279 14 S C -0.927 173.442 174.600 -0.386 0.000 1.201 14 S CA -0.272 57.789 58.200 -0.233 0.000 1.053 14 S CB -0.200 62.926 63.200 -0.124 0.000 0.953 14 S HN 0.362 nan 8.310 nan 0.000 0.488 15 F N 3.432 123.445 119.950 0.104 0.000 2.507 15 F HA 0.505 5.032 4.527 -0.000 0.000 0.327 15 F C 0.935 176.854 175.800 0.198 0.000 1.068 15 F CA -1.085 56.983 58.000 0.113 0.000 0.965 15 F CB 1.159 40.216 39.000 0.095 0.000 1.192 15 F HN 0.444 nan 8.300 nan 0.000 0.476 16 N N 0.684 119.571 118.700 0.312 0.000 2.347 16 N HA 0.023 4.763 4.740 -0.001 0.000 0.253 16 N C 1.062 176.566 175.510 -0.010 0.000 1.274 16 N CA -0.207 52.972 53.050 0.216 0.000 0.941 16 N CB 0.432 38.977 38.487 0.097 0.000 1.200 16 N HN 0.756 nan 8.380 nan 0.000 0.514 17 E N 0.012 119.998 120.200 -0.358 0.000 2.204 17 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 17 E C -0.127 176.265 176.600 -0.347 0.000 0.990 17 E CA 1.030 56.956 56.400 -0.790 0.000 0.821 17 E CB 0.072 29.355 29.700 -0.696 0.000 0.750 17 E HN 0.533 nan 8.360 nan 0.000 0.477 18 D N -1.599 118.702 120.400 -0.165 0.000 2.325 18 D HA 0.076 4.716 4.640 -0.001 0.000 0.225 18 D C 1.197 177.456 176.300 -0.068 0.000 1.096 18 D CA 0.700 54.639 54.000 -0.103 0.000 0.844 18 D CB 0.372 41.137 40.800 -0.059 0.000 0.925 18 D HN 0.287 nan 8.370 nan 0.000 0.513 19 G N 0.192 108.963 108.800 -0.049 0.000 2.241 19 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.244 19 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.244 19 G C 0.622 175.593 174.900 0.118 0.000 0.998 19 G CA 0.375 45.451 45.100 -0.040 0.000 0.621 19 G HN 0.774 nan 8.290 nan 0.000 0.519 20 T N -0.034 114.594 114.554 0.123 0.000 2.856 20 T HA 0.586 4.936 4.350 -0.001 0.000 0.306 20 T C 0.867 175.716 174.700 0.248 0.000 1.062 20 T CA -0.134 62.057 62.100 0.152 0.000 1.083 20 T CB 1.442 70.355 68.868 0.074 0.000 0.984 20 T HN 0.534 nan 8.240 nan 0.000 0.542 21 I N 2.350 123.016 120.570 0.160 0.000 2.634 21 I HA 0.138 4.308 4.170 -0.001 0.000 0.284 21 I C 0.890 177.000 176.117 -0.013 0.000 1.124 21 I CA -0.340 60.962 61.300 0.003 0.000 1.417 21 I CB 0.399 38.363 38.000 -0.060 0.000 1.396 21 I HN 0.651 nan 8.210 nan 0.000 0.571 22 N N 5.291 123.951 118.700 -0.068 0.000 2.678 22 N HA 0.028 4.768 4.740 -0.001 0.000 0.231 22 N C 0.746 176.224 175.510 -0.053 0.000 1.038 22 N CA -0.132 52.904 53.050 -0.024 0.000 0.932 22 N CB 0.578 39.072 38.487 0.013 0.000 1.176 22 N HN 0.666 nan 8.380 nan 0.000 0.511 23 E N 2.857 123.038 120.200 -0.032 0.000 2.058 23 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 23 E C 1.026 177.613 176.600 -0.022 0.000 0.997 23 E CA 1.344 57.727 56.400 -0.029 0.000 0.801 23 E CB 0.199 29.893 29.700 -0.010 0.000 0.746 23 E HN 0.320 nan 8.360 nan 0.000 0.450 24 K N 0.042 120.436 120.400 -0.011 0.000 2.009 24 K HA -0.086 4.234 4.320 -0.001 0.000 0.210 24 K C 1.978 178.570 176.600 -0.013 0.000 1.049 24 K CA 1.674 57.958 56.287 -0.006 0.000 0.929 24 K CB -0.953 31.548 32.500 0.001 0.000 0.714 24 K HN 0.304 nan 8.250 nan 0.000 0.440 25 G N 0.685 109.474 108.800 -0.019 0.000 2.418 25 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 25 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 25 G C 1.421 176.296 174.900 -0.041 0.000 1.158 25 G CA 0.974 46.057 45.100 -0.027 0.000 0.771 25 G HN 0.305 nan 8.290 nan 0.000 0.545 26 L N 0.715 121.900 121.223 -0.063 0.000 2.012 26 L HA -0.008 4.332 4.340 -0.001 0.000 0.210 26 L C 2.826 179.679 176.870 -0.029 0.000 1.073 26 L CA 1.819 56.617 54.840 -0.070 0.000 0.748 26 L CB -0.618 41.380 42.059 -0.102 0.000 0.891 26 L HN 0.150 nan 8.230 nan 0.000 0.431 27 R N -0.899 119.590 120.500 -0.017 0.000 2.091 27 R HA -0.188 4.151 4.340 -0.001 0.000 0.238 27 R C 2.297 178.603 176.300 0.010 0.000 1.136 27 R CA 1.891 57.990 56.100 -0.001 0.000 0.959 27 R CB -0.402 29.897 30.300 -0.001 0.000 0.856 27 R HN 0.590 nan 8.270 nan 0.000 0.437 28 Q N 0.234 120.039 119.800 0.008 0.000 2.124 28 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 28 Q C 2.144 178.172 176.000 0.046 0.000 0.977 28 Q CA 1.246 57.062 55.803 0.022 0.000 0.850 28 Q CB -0.044 28.697 28.738 0.005 0.000 0.901 28 Q HN 0.398 nan 8.270 nan 0.000 0.429 29 I N 0.260 120.847 120.570 0.028 0.000 2.202 29 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 29 I C 2.102 178.269 176.117 0.085 0.000 1.091 29 I CA 1.024 62.357 61.300 0.054 0.000 1.368 29 I CB -0.260 37.752 38.000 0.019 0.000 1.058 29 I HN 0.187 nan 8.210 nan 0.000 0.410 30 I N 0.345 120.944 120.570 0.048 0.000 2.127 30 I HA -0.307 3.862 4.170 -0.001 0.000 0.241 30 I C 2.741 178.881 176.117 0.038 0.000 1.075 30 I CA 1.364 62.688 61.300 0.040 0.000 1.334 30 I CB -0.511 37.503 38.000 0.023 0.000 1.040 30 I HN 0.169 nan 8.210 nan 0.000 0.405 31 R N -0.168 120.356 120.500 0.041 0.000 2.105 31 R HA -0.238 4.102 4.340 -0.001 0.000 0.239 31 R C 2.283 178.614 176.300 0.052 0.000 1.135 31 R CA 1.756 57.877 56.100 0.034 0.000 0.967 31 R CB -0.949 29.373 30.300 0.036 0.000 0.861 31 R HN 0.509 nan 8.270 nan 0.000 0.442 32 H N 1.085 120.155 119.070 0.000 0.000 2.389 32 H HA 0.025 4.580 4.556 -0.000 0.000 0.299 32 H C 1.819 177.151 175.328 0.007 0.000 1.081 32 H CA 1.588 57.639 56.048 0.005 0.000 1.345 32 H CB -0.002 29.765 29.762 0.009 0.000 1.393 32 H HN 0.138 nan 8.280 nan 0.000 0.520 33 N N 0.055 118.755 118.700 -0.001 0.000 2.106 33 N HA -0.126 4.613 4.740 -0.001 0.000 0.188 33 N C 2.016 177.470 175.510 -0.093 0.000 1.029 33 N CA 1.639 54.662 53.050 -0.045 0.000 0.848 33 N CB 0.040 38.546 38.487 0.031 0.000 1.007 33 N HN 0.411 nan 8.380 nan 0.000 0.423 34 I N 1.371 121.900 120.570 -0.068 0.000 2.163 34 I HA -0.221 3.949 4.170 -0.001 0.000 0.240 34 I C 1.622 177.686 176.117 -0.087 0.000 1.081 34 I CA 1.151 62.407 61.300 -0.073 0.000 1.353 34 I CB -0.237 37.731 38.000 -0.052 0.000 1.054 34 I HN -0.027 nan 8.210 nan 0.000 0.407 35 D N 0.825 121.173 120.400 -0.087 0.000 2.103 35 D HA -0.101 4.539 4.640 -0.001 0.000 0.199 35 D C 2.162 178.394 176.300 -0.115 0.000 0.978 35 D CA 1.149 55.100 54.000 -0.082 0.000 0.829 35 D CB -0.080 40.690 40.800 -0.050 0.000 0.981 35 D HN 0.280 nan 8.370 nan 0.000 0.464 36 K N -0.151 120.124 120.400 -0.209 0.000 2.214 36 K HA 0.178 4.498 4.320 -0.001 0.000 0.201 36 K C 1.933 178.403 176.600 -0.216 0.000 1.049 36 K CA 0.222 56.372 56.287 -0.227 0.000 0.978 36 K CB -0.070 32.231 32.500 -0.333 0.000 0.842 36 K HN 0.097 nan 8.250 nan 0.000 0.474 37 M N 1.370 120.805 119.600 -0.274 0.000 2.476 37 M HA 0.028 4.507 4.480 -0.001 0.000 0.262 37 M C -0.102 176.130 176.300 -0.113 0.000 1.079 37 M CA 0.752 55.960 55.300 -0.154 0.000 1.104 37 M CB -0.627 31.907 32.600 -0.110 0.000 1.409 37 M HN 0.040 nan 8.290 nan 0.000 0.467 38 K N 0.208 120.539 120.400 -0.116 0.000 3.069 38 K HA -0.114 4.206 4.320 -0.001 0.000 0.267 38 K C -0.004 176.530 176.600 -0.109 0.000 1.082 38 K CA 0.522 56.750 56.287 -0.098 0.000 0.782 38 K CB -3.012 29.439 32.500 -0.080 0.000 1.230 38 K HN 0.486 nan 8.250 nan 0.000 0.488 39 V N -1.981 117.864 119.914 -0.114 0.000 3.178 39 V HA 0.028 4.148 4.120 -0.001 0.000 0.306 39 V C 1.554 177.525 176.094 -0.205 0.000 1.107 39 V CA 0.244 62.459 62.300 -0.142 0.000 1.195 39 V CB 0.826 32.589 31.823 -0.100 0.000 0.993 39 V HN 0.199 nan 8.190 nan 0.000 0.493 40 D N 2.170 122.392 120.400 -0.297 0.000 2.289 40 D HA 0.250 4.889 4.640 -0.001 0.000 0.207 40 D C 0.745 176.692 176.300 -0.588 0.000 0.966 40 D CA 1.633 55.419 54.000 -0.357 0.000 0.868 40 D CB 0.776 41.400 40.800 -0.293 0.000 0.943 40 D HN 0.973 nan 8.370 nan 0.000 0.514 41 G N -0.219 108.069 108.800 -0.853 0.000 2.506 41 G HA2 0.505 4.465 3.960 -0.001 0.000 0.292 41 G HA3 0.505 4.465 3.960 -0.001 0.000 0.292 41 G C -1.798 172.889 174.900 -0.354 0.000 1.425 41 G CA -0.763 43.840 45.100 -0.828 0.000 0.788 41 G HN -0.006 nan 8.290 nan 0.000 0.490 42 L N -0.108 121.134 121.223 0.031 0.000 2.342 42 L HA 0.550 4.890 4.340 -0.001 0.000 0.271 42 L C -1.205 175.924 176.870 0.431 0.000 1.008 42 L CA -1.087 53.888 54.840 0.225 0.000 0.818 42 L CB 2.422 44.569 42.059 0.146 0.000 1.296 42 L HN 0.617 nan 8.230 nan 0.000 0.427 43 Y N 2.598 123.030 120.300 0.220 0.000 2.478 43 Y HA 0.531 5.080 4.550 -0.001 0.000 0.329 43 Y C -0.721 175.226 175.900 0.079 0.000 0.967 43 Y CA -0.743 57.418 58.100 0.102 0.000 1.255 43 Y CB 1.008 39.448 38.460 -0.033 0.000 1.103 43 Y HN 0.209 nan 8.280 nan 0.000 0.497 44 V N 5.156 125.046 119.914 -0.041 0.000 2.481 44 V HA 0.582 4.702 4.120 -0.001 0.000 0.286 44 V C 0.859 176.860 176.094 -0.155 0.000 1.042 44 V CA -0.019 62.272 62.300 -0.015 0.000 0.928 44 V CB 1.006 32.944 31.823 0.192 0.000 0.986 44 V HN 1.027 nan 8.190 nan 0.000 0.462 45 G N 3.003 111.681 108.800 -0.203 0.000 2.136 45 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.242 45 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.242 45 G C 0.461 175.260 174.900 -0.167 0.000 0.989 45 G CA -0.002 44.935 45.100 -0.271 0.000 0.682 45 G HN 1.330 nan 8.290 nan 0.000 0.522 46 G N -0.513 108.258 108.800 -0.048 0.000 2.535 46 G HA2 0.546 4.506 3.960 -0.001 0.000 0.282 46 G HA3 0.546 4.506 3.960 -0.001 0.000 0.282 46 G C 1.292 176.345 174.900 0.256 0.000 1.350 46 G CA 0.872 46.092 45.100 0.201 0.000 1.039 46 G HN 0.646 nan 8.290 nan 0.000 0.509 47 S N -0.802 115.186 115.700 0.480 0.000 2.383 47 S HA -0.155 4.315 4.470 -0.001 0.000 0.229 47 S C 2.495 177.336 174.600 0.401 0.000 1.030 47 S CA 1.909 60.392 58.200 0.472 0.000 1.002 47 S CB -0.430 63.051 63.200 0.468 0.000 0.829 47 S HN 0.616 nan 8.310 nan 0.000 0.467 48 T N 1.467 116.204 114.554 0.304 0.000 2.881 48 T HA -0.036 4.314 4.350 -0.001 0.000 0.270 48 T C 1.894 176.771 174.700 0.296 0.000 1.068 48 T CA 1.204 63.439 62.100 0.224 0.000 1.131 48 T CB -0.569 68.333 68.868 0.055 0.000 0.871 48 T HN 0.570 nan 8.240 nan 0.000 0.479 49 G N 0.378 109.306 108.800 0.212 0.000 2.776 49 G HA2 0.008 3.967 3.960 -0.001 0.000 0.209 49 G HA3 0.008 3.967 3.960 -0.001 0.000 0.209 49 G C 0.370 175.397 174.900 0.213 0.000 1.145 49 G CA 0.228 45.417 45.100 0.149 0.000 0.791 49 G HN 0.600 nan 8.290 nan 0.000 0.530 50 E N -0.876 119.481 120.200 0.263 0.000 2.791 50 E HA -0.253 4.097 4.350 -0.001 0.000 0.271 50 E C 1.497 178.138 176.600 0.068 0.000 1.044 50 E CA 0.425 56.931 56.400 0.177 0.000 0.814 50 E CB -1.256 28.576 29.700 0.220 0.000 1.400 50 E HN 0.572 nan 8.360 nan 0.000 0.423 51 N N 0.246 118.918 118.700 -0.048 0.000 2.069 51 N HA -0.175 4.565 4.740 -0.001 0.000 0.191 51 N C 1.212 176.508 175.510 -0.357 0.000 1.031 51 N CA 1.673 54.548 53.050 -0.292 0.000 0.852 51 N CB -0.166 37.997 38.487 -0.541 0.000 1.018 51 N HN 0.243 nan 8.380 nan 0.000 0.423 52 F N 0.511 120.508 119.950 0.079 0.000 2.816 52 F HA 0.186 4.713 4.527 -0.001 0.000 0.302 52 F C 1.910 177.731 175.800 0.034 0.000 1.178 52 F CA 0.318 58.370 58.000 0.086 0.000 1.421 52 F CB -0.130 38.942 39.000 0.121 0.000 1.114 52 F HN 0.021 nan 8.300 nan 0.000 0.573 53 M N -0.366 119.282 119.600 0.080 0.000 2.371 53 M HA 0.222 4.702 4.480 -0.001 0.000 0.246 53 M C -0.005 176.277 176.300 -0.031 0.000 1.103 53 M CA 0.332 55.635 55.300 0.004 0.000 1.010 53 M CB 0.355 32.909 32.600 -0.076 0.000 1.457 53 M HN -0.031 nan 8.290 nan 0.000 0.486 54 L N -0.905 120.306 121.223 -0.020 0.000 2.304 54 L HA 0.526 4.866 4.340 -0.001 0.000 0.268 54 L C 0.687 177.546 176.870 -0.018 0.000 1.010 54 L CA -0.972 53.854 54.840 -0.023 0.000 0.813 54 L CB 1.579 43.632 42.059 -0.010 0.000 1.315 54 L HN 0.051 nan 8.230 nan 0.000 0.445 55 S N -1.438 114.251 115.700 -0.019 0.000 2.624 55 S HA 0.143 4.612 4.470 -0.001 0.000 0.263 55 S C 0.885 175.464 174.600 -0.035 0.000 1.287 55 S CA -0.298 57.889 58.200 -0.022 0.000 0.990 55 S CB 1.243 64.430 63.200 -0.022 0.000 0.950 55 S HN 0.626 nan 8.310 nan 0.000 0.561 56 T N 0.898 115.431 114.554 -0.035 0.000 2.746 56 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 56 T C 1.678 176.331 174.700 -0.079 0.000 1.039 56 T CA 1.797 63.868 62.100 -0.048 0.000 1.142 56 T CB -0.535 68.306 68.868 -0.044 0.000 0.866 56 T HN 0.731 nan 8.240 nan 0.000 0.444 57 E N 1.425 121.580 120.200 -0.074 0.000 2.051 57 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 57 E C 2.180 178.737 176.600 -0.071 0.000 0.991 57 E CA 1.410 57.759 56.400 -0.085 0.000 0.799 57 E CB -0.226 29.439 29.700 -0.058 0.000 0.748 57 E HN 0.582 nan 8.360 nan 0.000 0.449 58 E N 0.007 120.179 120.200 -0.047 0.000 2.118 58 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 58 E C 2.011 178.560 176.600 -0.085 0.000 0.992 58 E CA 1.333 57.713 56.400 -0.034 0.000 0.804 58 E CB -0.085 29.621 29.700 0.011 0.000 0.741 58 E HN 0.198 nan 8.360 nan 0.000 0.458 59 K N 0.875 121.201 120.400 -0.123 0.000 2.148 59 K HA -0.100 4.220 4.320 -0.001 0.000 0.204 59 K C 1.987 178.451 176.600 -0.227 0.000 1.050 59 K CA 0.930 57.066 56.287 -0.252 0.000 0.942 59 K CB 0.011 32.372 32.500 -0.233 0.000 0.724 59 K HN -0.014 nan 8.250 nan 0.000 0.446 60 K N 0.815 121.167 120.400 -0.081 0.000 2.057 60 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 60 K C 2.027 178.711 176.600 0.140 0.000 1.050 60 K CA 1.004 57.283 56.287 -0.014 0.000 0.935 60 K CB 0.073 32.271 32.500 -0.504 0.000 0.715 60 K HN 0.115 nan 8.250 nan 0.000 0.439 61 E N 1.058 121.272 120.200 0.024 0.000 2.051 61 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 61 E C 2.103 178.729 176.600 0.044 0.000 0.991 61 E CA 1.040 57.472 56.400 0.054 0.000 0.799 61 E CB -0.212 29.494 29.700 0.010 0.000 0.748 61 E HN 0.315 nan 8.360 nan 0.000 0.449 62 I N 0.532 121.061 120.570 -0.067 0.000 2.151 62 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 62 I C 2.296 178.401 176.117 -0.019 0.000 1.080 62 I CA 1.280 62.506 61.300 -0.123 0.000 1.339 62 I CB -0.441 37.393 38.000 -0.277 0.000 1.039 62 I HN 0.001 nan 8.210 nan 0.000 0.409 63 F N 0.644 120.658 119.950 0.106 0.000 2.171 63 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 63 F C 2.681 178.636 175.800 0.259 0.000 1.090 63 F CA 1.352 59.462 58.000 0.182 0.000 1.293 63 F CB -0.757 38.313 39.000 0.117 0.000 1.013 63 F HN -0.002 nan 8.300 nan 0.000 0.486 64 R N 0.924 121.661 120.500 0.394 0.000 2.062 64 R HA -0.108 4.232 4.340 -0.001 0.000 0.229 64 R C 2.239 178.633 176.300 0.156 0.000 1.128 64 R CA 1.546 57.800 56.100 0.257 0.000 0.960 64 R CB -0.517 29.935 30.300 0.254 0.000 0.855 64 R HN 0.258 nan 8.270 nan 0.000 0.432 65 I N 1.248 121.891 120.570 0.122 0.000 2.163 65 I HA -0.269 3.901 4.170 -0.001 0.000 0.243 65 I C 2.654 178.812 176.117 0.068 0.000 1.085 65 I CA 1.485 62.826 61.300 0.068 0.000 1.347 65 I CB -0.448 37.572 38.000 0.032 0.000 1.044 65 I HN 0.311 nan 8.210 nan 0.000 0.408 66 A N 0.674 123.561 122.820 0.113 0.000 1.898 66 A HA -0.249 4.071 4.320 -0.001 0.000 0.216 66 A C 2.280 179.885 177.584 0.036 0.000 1.181 66 A CA 1.958 54.056 52.037 0.103 0.000 0.620 66 A CB -0.433 18.683 19.000 0.194 0.000 0.819 66 A HN 0.260 nan 8.150 nan 0.000 0.442 67 K N 0.565 120.985 120.400 0.032 0.000 2.057 67 K HA -0.170 4.150 4.320 -0.001 0.000 0.206 67 K C 1.598 178.147 176.600 -0.084 0.000 1.050 67 K CA 2.072 58.271 56.287 -0.146 0.000 0.935 67 K CB -0.498 31.892 32.500 -0.183 0.000 0.715 67 K HN 0.472 nan 8.250 nan 0.000 0.439 68 D N -0.352 120.034 120.400 -0.025 0.000 2.123 68 D HA -0.147 4.493 4.640 -0.001 0.000 0.200 68 D C 1.802 178.090 176.300 -0.020 0.000 0.976 68 D CA 1.153 55.142 54.000 -0.019 0.000 0.831 68 D CB -0.060 40.743 40.800 0.005 0.000 0.974 68 D HN 0.316 nan 8.370 nan 0.000 0.469 69 E N -0.149 120.045 120.200 -0.010 0.000 2.072 69 E HA 0.045 4.395 4.350 -0.001 0.000 0.190 69 E C 1.830 178.416 176.600 -0.024 0.000 0.982 69 E CA 1.380 57.774 56.400 -0.011 0.000 0.803 69 E CB -0.467 29.233 29.700 0.000 0.000 0.755 69 E HN 0.281 nan 8.360 nan 0.000 0.453 70 A N 0.019 122.817 122.820 -0.036 0.000 1.970 70 A HA 0.020 4.340 4.320 -0.001 0.000 0.216 70 A C 1.050 178.595 177.584 -0.065 0.000 1.170 70 A CA 1.238 53.245 52.037 -0.050 0.000 0.645 70 A CB -0.214 18.750 19.000 -0.061 0.000 0.816 70 A HN 0.258 nan 8.150 nan 0.000 0.447 71 K N -2.169 118.185 120.400 -0.077 0.000 1.979 71 K HA -0.203 4.117 4.320 -0.001 0.000 0.143 71 K C -0.487 176.059 176.600 -0.091 0.000 1.185 71 K CA 1.731 57.971 56.287 -0.078 0.000 0.336 71 K CB -1.263 31.204 32.500 -0.054 0.000 0.680 71 K HN 0.421 nan 8.250 nan 0.000 0.783 72 D N 0.706 121.064 120.400 -0.070 0.000 2.501 72 D HA 0.098 4.737 4.640 -0.001 0.000 0.224 72 D C 1.092 177.358 176.300 -0.057 0.000 1.202 72 D CA 0.213 54.173 54.000 -0.067 0.000 0.829 72 D CB 0.547 41.315 40.800 -0.054 0.000 1.023 72 D HN 0.286 nan 8.370 nan 0.000 0.499 73 Q N 0.249 120.014 119.800 -0.058 0.000 2.061 73 Q HA -0.060 4.280 4.340 -0.001 0.000 0.204 73 Q C 1.205 177.166 176.000 -0.065 0.000 0.984 73 Q CA 1.241 57.011 55.803 -0.055 0.000 0.846 73 Q CB 0.202 28.908 28.738 -0.053 0.000 0.902 73 Q HN 0.470 nan 8.270 nan 0.000 0.421 74 I N -5.010 115.514 120.570 -0.077 0.000 3.239 74 I HA 0.699 4.869 4.170 -0.001 0.000 0.314 74 I C -1.009 175.060 176.117 -0.080 0.000 1.126 74 I CA -1.793 59.449 61.300 -0.097 0.000 0.973 74 I CB 1.621 39.544 38.000 -0.128 0.000 1.252 74 I HN -0.226 nan 8.210 nan 0.000 0.463 75 A N 2.824 125.592 122.820 -0.087 0.000 2.388 75 A HA 0.741 5.061 4.320 -0.001 0.000 0.257 75 A C -0.587 177.049 177.584 0.088 0.000 1.095 75 A CA -0.217 51.839 52.037 0.032 0.000 0.791 75 A CB 0.120 19.225 19.000 0.174 0.000 1.029 75 A HN 0.629 nan 8.150 nan 0.000 0.489 76 L N 2.936 124.237 121.223 0.129 0.000 2.376 76 L HA 0.509 4.849 4.340 -0.001 0.000 0.275 76 L C -0.765 176.299 176.870 0.323 0.000 0.987 76 L CA -0.080 54.870 54.840 0.182 0.000 0.828 76 L CB 1.688 43.679 42.059 -0.113 0.000 1.249 76 L HN 0.579 nan 8.230 nan 0.000 0.409 77 I N 2.730 123.499 120.570 0.333 0.000 2.378 77 I HA 0.567 4.737 4.170 -0.001 0.000 0.291 77 I C 0.092 176.194 176.117 -0.025 0.000 0.992 77 I CA -0.491 60.887 61.300 0.130 0.000 1.154 77 I CB 2.030 40.046 38.000 0.027 0.000 1.315 77 I HN 0.655 nan 8.210 nan 0.000 0.448 78 A N 6.371 129.062 122.820 -0.214 0.000 2.256 78 A HA 0.362 4.682 4.320 -0.001 0.000 0.317 78 A C -0.340 177.047 177.584 -0.329 0.000 1.318 78 A CA -0.503 51.263 52.037 -0.452 0.000 0.894 78 A CB 0.778 19.091 19.000 -1.144 0.000 1.165 78 A HN 0.639 nan 8.150 nan 0.000 0.525 79 Q N 2.382 122.002 119.800 -0.300 0.000 2.307 79 Q HA 0.300 4.640 4.340 -0.001 0.000 0.259 79 Q C 0.276 176.312 176.000 0.060 0.000 0.998 79 Q CA 0.272 55.952 55.803 -0.205 0.000 0.923 79 Q CB 1.115 29.657 28.738 -0.327 0.000 1.196 79 Q HN 1.026 nan 8.270 nan 0.000 0.416 80 V N 1.777 121.737 119.914 0.076 0.000 3.346 80 V HA 0.494 4.613 4.120 -0.001 0.000 0.309 80 V C 0.760 176.939 176.094 0.143 0.000 1.457 80 V CA 0.073 62.436 62.300 0.105 0.000 1.069 80 V CB 0.278 32.084 31.823 -0.029 0.000 0.944 80 V HN 0.550 nan 8.190 nan 0.000 0.449 81 G N 0.636 109.590 108.800 0.256 0.000 2.614 81 G HA2 0.456 4.416 3.960 -0.001 0.000 0.239 81 G HA3 0.456 4.416 3.960 -0.001 0.000 0.239 81 G C -0.213 174.969 174.900 0.470 0.000 1.240 81 G CA 0.834 46.154 45.100 0.368 0.000 0.842 81 G HN 1.150 nan 8.290 nan 0.000 0.584 82 S N -0.894 115.056 115.700 0.416 0.000 2.643 82 S HA 0.182 4.652 4.470 -0.001 0.000 0.266 82 S C 0.706 175.321 174.600 0.024 0.000 1.130 82 S CA 0.045 58.427 58.200 0.303 0.000 0.817 82 S CB 0.820 64.160 63.200 0.234 0.000 1.107 82 S HN 0.644 nan 8.310 nan 0.000 0.471 83 V N 1.900 121.684 119.914 -0.217 0.000 2.548 83 V HA 0.100 4.220 4.120 -0.001 0.000 0.249 83 V C 1.254 177.310 176.094 -0.064 0.000 1.055 83 V CA 1.476 63.604 62.300 -0.287 0.000 1.065 83 V CB -0.816 30.774 31.823 -0.387 0.000 0.681 83 V HN 0.767 nan 8.190 nan 0.000 0.462 84 N N 1.450 120.143 118.700 -0.012 0.000 2.415 84 N HA 0.045 4.785 4.740 -0.001 0.000 0.250 84 N C 0.638 176.154 175.510 0.010 0.000 1.127 84 N CA -0.116 52.939 53.050 0.008 0.000 0.945 84 N CB 1.197 39.691 38.487 0.011 0.000 1.196 84 N HN 0.171 nan 8.380 nan 0.000 0.499 85 L N 4.926 126.147 121.223 -0.004 0.000 2.131 85 L HA -0.025 4.315 4.340 -0.001 0.000 0.210 85 L C 1.770 178.594 176.870 -0.077 0.000 1.092 85 L CA 1.807 56.615 54.840 -0.054 0.000 0.759 85 L CB -0.261 41.763 42.059 -0.058 0.000 0.903 85 L HN 0.487 nan 8.230 nan 0.000 0.435 86 K N -0.554 119.819 120.400 -0.044 0.000 2.097 86 K HA -0.216 4.103 4.320 -0.001 0.000 0.206 86 K C 2.073 178.650 176.600 -0.039 0.000 1.049 86 K CA 1.596 57.857 56.287 -0.042 0.000 0.933 86 K CB -0.134 32.350 32.500 -0.026 0.000 0.717 86 K HN 0.489 nan 8.250 nan 0.000 0.442 87 E N 0.553 120.739 120.200 -0.023 0.000 2.106 87 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 87 E C 1.890 178.481 176.600 -0.015 0.000 0.984 87 E CA 0.961 57.355 56.400 -0.010 0.000 0.806 87 E CB -0.011 29.695 29.700 0.011 0.000 0.750 87 E HN 0.308 nan 8.360 nan 0.000 0.458 88 A N 0.677 123.475 122.820 -0.036 0.000 1.902 88 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 88 A C 2.410 179.929 177.584 -0.108 0.000 1.181 88 A CA 1.455 53.447 52.037 -0.075 0.000 0.623 88 A CB -0.712 18.177 19.000 -0.185 0.000 0.818 88 A HN 0.226 nan 8.150 nan 0.000 0.443 89 V N 0.075 119.918 119.914 -0.118 0.000 2.261 89 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 89 V C 2.575 178.632 176.094 -0.062 0.000 1.047 89 V CA 2.392 64.630 62.300 -0.104 0.000 1.015 89 V CB -0.725 31.039 31.823 -0.098 0.000 0.642 89 V HN 0.809 nan 8.190 nan 0.000 0.446 90 E N 0.040 120.216 120.200 -0.041 0.000 2.058 90 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 90 E C 2.208 178.812 176.600 0.007 0.000 0.997 90 E CA 1.721 58.111 56.400 -0.016 0.000 0.801 90 E CB -0.178 29.509 29.700 -0.022 0.000 0.746 90 E HN 0.582 nan 8.360 nan 0.000 0.450 91 L N 0.113 121.338 121.223 0.002 0.000 2.046 91 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 91 L C 2.702 179.529 176.870 -0.072 0.000 1.077 91 L CA 1.147 56.005 54.840 0.031 0.000 0.747 91 L CB -0.748 41.367 42.059 0.094 0.000 0.896 91 L HN 0.310 nan 8.230 nan 0.000 0.432 92 G N 0.252 108.997 108.800 -0.091 0.000 2.446 92 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 92 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 92 G C 1.693 176.527 174.900 -0.110 0.000 1.168 92 G CA 0.806 45.825 45.100 -0.136 0.000 0.771 92 G HN 0.299 nan 8.290 nan 0.000 0.551 93 K N -0.947 119.421 120.400 -0.053 0.000 2.097 93 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 93 K C 2.193 178.792 176.600 -0.001 0.000 1.049 93 K CA 1.083 57.354 56.287 -0.027 0.000 0.933 93 K CB -0.315 32.181 32.500 -0.007 0.000 0.717 93 K HN 0.391 nan 8.250 nan 0.000 0.442 94 Y N 1.276 121.512 120.300 -0.106 0.000 2.145 94 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 94 Y C 2.206 178.020 175.900 -0.143 0.000 1.145 94 Y CA 1.457 59.504 58.100 -0.088 0.000 1.148 94 Y CB -0.413 38.016 38.460 -0.051 0.000 0.981 94 Y HN 0.037 nan 8.280 nan 0.000 0.507 95 A N -0.895 121.761 122.820 -0.274 0.000 1.902 95 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 95 A C 2.223 179.701 177.584 -0.177 0.000 1.181 95 A CA 2.242 53.999 52.037 -0.467 0.000 0.623 95 A CB -1.313 17.109 19.000 -0.963 0.000 0.818 95 A HN 0.504 nan 8.150 nan 0.000 0.443 96 T N 0.100 114.565 114.554 -0.149 0.000 2.708 96 T HA -0.154 4.196 4.350 -0.001 0.000 0.266 96 T C 1.744 176.397 174.700 -0.078 0.000 1.037 96 T CA 1.782 63.834 62.100 -0.080 0.000 1.146 96 T CB -0.298 68.529 68.868 -0.068 0.000 0.865 96 T HN 0.670 nan 8.240 nan 0.000 0.435 97 E N 0.685 120.820 120.200 -0.107 0.000 2.153 97 E HA -0.013 4.337 4.350 -0.001 0.000 0.194 97 E C 2.062 178.571 176.600 -0.151 0.000 0.988 97 E CA 0.663 56.993 56.400 -0.117 0.000 0.811 97 E CB -0.263 29.365 29.700 -0.119 0.000 0.746 97 E HN 0.395 nan 8.360 nan 0.000 0.466 98 L N -0.765 120.338 121.223 -0.200 0.000 2.376 98 L HA -0.019 4.321 4.340 -0.001 0.000 0.219 98 L C 1.455 178.269 176.870 -0.093 0.000 1.133 98 L CA 0.739 55.486 54.840 -0.155 0.000 0.816 98 L CB -0.082 41.928 42.059 -0.081 0.000 0.933 98 L HN 0.414 nan 8.230 nan 0.000 0.449 99 G N -1.987 106.779 108.800 -0.057 0.000 2.144 99 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.218 99 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.218 99 G C 0.058 174.911 174.900 -0.080 0.000 0.988 99 G CA -0.570 44.487 45.100 -0.071 0.000 0.659 99 G HN 0.162 nan 8.290 nan 0.000 0.522 100 Y N 1.520 121.751 120.300 -0.115 0.000 2.890 100 Y HA 0.076 4.625 4.550 -0.000 0.000 0.341 100 Y C 1.926 177.790 175.900 -0.061 0.000 1.269 100 Y CA 1.104 59.149 58.100 -0.091 0.000 1.517 100 Y CB 0.526 38.890 38.460 -0.159 0.000 1.314 100 Y HN 0.198 nan 8.280 nan 0.000 0.622 101 D N 0.633 121.082 120.400 0.081 0.000 2.149 101 D HA -0.086 4.554 4.640 -0.001 0.000 0.201 101 D C 0.260 176.599 176.300 0.064 0.000 0.972 101 D CA 1.129 55.167 54.000 0.064 0.000 0.835 101 D CB 0.150 41.000 40.800 0.084 0.000 0.966 101 D HN 0.333 nan 8.370 nan 0.000 0.476 102 C N -0.019 119.324 119.300 0.073 0.000 3.288 102 C HA 0.528 4.987 4.460 -0.001 0.000 0.318 102 C C -1.287 173.687 174.990 -0.027 0.000 1.356 102 C CA -0.898 58.131 59.018 0.019 0.000 1.359 102 C CB 0.627 28.370 27.740 0.005 0.000 1.688 102 C HN 0.059 nan 8.230 nan 0.000 0.467 103 L N 2.345 123.540 121.223 -0.047 0.000 2.358 103 L HA 0.773 5.113 4.340 -0.001 0.000 0.268 103 L C 0.194 177.038 176.870 -0.044 0.000 1.032 103 L CA -0.120 54.668 54.840 -0.086 0.000 0.805 103 L CB 1.709 43.722 42.059 -0.077 0.000 1.253 103 L HN 0.704 nan 8.230 nan 0.000 0.452 104 S N -0.021 115.658 115.700 -0.036 0.000 2.569 104 S HA 0.893 5.363 4.470 -0.001 0.000 0.280 104 S C -1.440 173.292 174.600 0.220 0.000 1.111 104 S CA -0.398 57.855 58.200 0.088 0.000 0.887 104 S CB 1.959 65.202 63.200 0.072 0.000 1.095 104 S HN 0.735 nan 8.310 nan 0.000 0.476 105 A N 2.295 125.379 122.820 0.439 0.000 2.488 105 A HA 0.645 4.965 4.320 -0.001 0.000 0.295 105 A C -0.629 177.370 177.584 0.691 0.000 1.045 105 A CA -0.522 51.830 52.037 0.525 0.000 0.703 105 A CB 1.241 20.468 19.000 0.377 0.000 1.271 105 A HN 0.988 nan 8.150 nan 0.000 0.400 106 V N 2.870 123.155 119.914 0.619 0.000 2.740 106 V HA 0.396 4.515 4.120 -0.001 0.000 0.303 106 V C 1.041 177.272 176.094 0.228 0.000 1.054 106 V CA 0.812 63.303 62.300 0.317 0.000 1.106 106 V CB 1.094 33.006 31.823 0.149 0.000 0.957 106 V HN 1.299 nan 8.190 nan 0.000 0.486 107 T N 7.059 121.681 114.554 0.114 0.000 2.934 107 T HA 0.178 4.527 4.350 -0.001 0.000 0.306 107 T C -2.308 172.264 174.700 -0.213 0.000 1.042 107 T CA -0.895 61.155 62.100 -0.083 0.000 1.145 107 T CB 0.538 69.413 68.868 0.012 0.000 0.982 107 T HN 0.747 nan 8.240 nan 0.000 0.544 108 P HA 0.171 nan 4.420 nan 0.000 0.265 108 P C -0.585 176.667 177.300 -0.080 0.000 1.193 108 P CA -0.257 62.461 63.100 -0.638 0.000 0.765 108 P CB 0.247 31.127 31.700 -1.366 0.000 0.823 109 F N 1.712 121.684 119.950 0.037 0.000 2.790 109 F HA 0.556 5.083 4.527 -0.001 0.000 0.386 109 F C 1.372 177.295 175.800 0.206 0.000 1.206 109 F CA -1.238 56.815 58.000 0.088 0.000 1.109 109 F CB -0.239 38.708 39.000 -0.088 0.000 1.469 109 F HN 0.432 nan 8.300 nan 0.000 0.513 110 Y N -0.894 119.515 120.300 0.182 0.000 2.783 110 Y HA -0.385 4.165 4.550 -0.001 0.000 0.474 110 Y C -0.266 175.466 175.900 -0.279 0.000 1.145 110 Y CA 1.160 59.197 58.100 -0.106 0.000 2.768 110 Y CB -1.858 36.423 38.460 -0.297 0.000 1.125 110 Y HN 0.564 nan 8.280 nan 0.000 0.605 111 Y N 3.582 123.838 120.300 -0.074 0.000 2.683 111 Y HA 0.186 4.735 4.550 -0.001 0.000 0.340 111 Y C 0.769 176.340 175.900 -0.547 0.000 1.245 111 Y CA 0.266 58.094 58.100 -0.454 0.000 1.485 111 Y CB 0.297 38.226 38.460 -0.884 0.000 1.328 111 Y HN 0.014 nan 8.280 nan 0.000 0.603 112 K N 4.792 125.011 120.400 -0.301 0.000 2.278 112 K HA 0.132 4.452 4.320 -0.001 0.000 0.237 112 K C -0.967 175.490 176.600 -0.239 0.000 1.229 112 K CA -0.118 56.045 56.287 -0.206 0.000 1.155 112 K CB -1.086 31.335 32.500 -0.132 0.000 1.590 112 K HN 0.394 nan 8.250 nan 0.000 0.290 113 F N 0.808 120.763 119.950 0.008 0.000 2.553 113 F HA -0.057 4.469 4.527 -0.000 0.000 0.356 113 F C 1.755 177.545 175.800 -0.017 0.000 1.142 113 F CA 0.009 57.993 58.000 -0.026 0.000 1.322 113 F CB 0.219 39.169 39.000 -0.083 0.000 1.126 113 F HN 0.223 nan 8.300 nan 0.000 0.599 114 S N 2.933 118.737 115.700 0.172 0.000 2.645 114 S HA 0.179 4.648 4.470 -0.001 0.000 0.266 114 S C 0.894 175.575 174.600 0.135 0.000 1.258 114 S CA -0.696 57.580 58.200 0.126 0.000 0.990 114 S CB 0.461 63.714 63.200 0.088 0.000 0.967 114 S HN 0.610 nan 8.310 nan 0.000 0.556 115 F N 2.677 122.649 119.950 0.036 0.000 2.091 115 F HA 0.056 4.583 4.527 -0.001 0.000 0.299 115 F C -1.252 174.569 175.800 0.035 0.000 1.103 115 F CA 1.383 59.394 58.000 0.017 0.000 1.228 115 F CB -1.622 37.373 39.000 -0.008 0.000 0.984 115 F HN 0.464 nan 8.300 nan 0.000 0.477 116 P HA -0.111 nan 4.420 nan 0.000 0.221 116 P C 1.167 178.377 177.300 -0.150 0.000 1.150 116 P CA 1.681 64.654 63.100 -0.212 0.000 0.800 116 P CB -0.066 31.633 31.700 -0.002 0.000 0.787 117 E N -0.513 119.642 120.200 -0.074 0.000 2.072 117 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 117 E C 1.965 178.485 176.600 -0.134 0.000 0.985 117 E CA 0.783 57.169 56.400 -0.023 0.000 0.801 117 E CB -0.515 29.245 29.700 0.101 0.000 0.750 117 E HN 0.218 nan 8.360 nan 0.000 0.452 118 I N 1.269 121.700 120.570 -0.232 0.000 2.163 118 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 118 I C 2.576 178.555 176.117 -0.231 0.000 1.085 118 I CA 1.295 62.405 61.300 -0.316 0.000 1.347 118 I CB -0.226 37.639 38.000 -0.226 0.000 1.044 118 I HN 0.037 nan 8.210 nan 0.000 0.408 119 K N 0.250 120.394 120.400 -0.427 0.000 2.057 119 K HA -0.283 4.036 4.320 -0.001 0.000 0.207 119 K C 2.409 178.992 176.600 -0.029 0.000 1.049 119 K CA 1.592 57.737 56.287 -0.236 0.000 0.931 119 K CB -0.347 31.854 32.500 -0.498 0.000 0.714 119 K HN 0.397 nan 8.250 nan 0.000 0.440 120 H N -0.712 118.288 119.070 -0.117 0.000 2.387 120 H HA -0.200 4.356 4.556 -0.001 0.000 0.299 120 H C 1.925 177.231 175.328 -0.037 0.000 1.090 120 H CA 1.953 57.965 56.048 -0.061 0.000 1.332 120 H CB -0.087 29.635 29.762 -0.067 0.000 1.386 120 H HN 0.419 nan 8.280 nan 0.000 0.516 121 Y N 0.713 120.819 120.300 -0.323 0.000 2.145 121 Y HA -0.316 4.234 4.550 -0.001 0.000 0.286 121 Y C 1.959 177.623 175.900 -0.393 0.000 1.145 121 Y CA 2.006 59.851 58.100 -0.425 0.000 1.148 121 Y CB -0.777 37.373 38.460 -0.517 0.000 0.981 121 Y HN 0.102 nan 8.280 nan 0.000 0.507 122 Y N 0.870 121.169 120.300 -0.000 0.000 2.145 122 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 122 Y C 2.402 178.218 175.900 -0.139 0.000 1.145 122 Y CA 1.795 59.851 58.100 -0.073 0.000 1.148 122 Y CB -0.783 37.704 38.460 0.045 0.000 0.981 122 Y HN 0.187 nan 8.280 nan 0.000 0.507 123 D N -0.962 119.449 120.400 0.018 0.000 2.117 123 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 123 D C 2.119 178.338 176.300 -0.135 0.000 0.987 123 D CA 1.855 55.833 54.000 -0.037 0.000 0.829 123 D CB -0.583 40.209 40.800 -0.014 0.000 0.961 123 D HN 0.288 nan 8.370 nan 0.000 0.460 124 T N 1.022 115.403 114.554 -0.288 0.000 2.708 124 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 124 T C 2.240 176.810 174.700 -0.215 0.000 1.037 124 T CA 0.686 62.609 62.100 -0.295 0.000 1.146 124 T CB -0.259 68.346 68.868 -0.438 0.000 0.865 124 T HN 0.147 nan 8.240 nan 0.000 0.435 125 I N 0.510 120.923 120.570 -0.261 0.000 2.226 125 I HA -0.136 4.034 4.170 -0.001 0.000 0.245 125 I C 2.220 178.268 176.117 -0.114 0.000 1.100 125 I CA 1.267 62.440 61.300 -0.213 0.000 1.374 125 I CB -0.400 37.440 38.000 -0.268 0.000 1.057 125 I HN 0.219 nan 8.210 nan 0.000 0.413 126 I N 0.625 121.152 120.570 -0.071 0.000 2.226 126 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 126 I C 2.723 178.817 176.117 -0.038 0.000 1.100 126 I CA 1.304 62.585 61.300 -0.032 0.000 1.374 126 I CB -0.440 37.563 38.000 0.004 0.000 1.057 126 I HN 0.181 nan 8.210 nan 0.000 0.413 127 A N 0.069 122.859 122.820 -0.050 0.000 2.015 127 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 127 A C 2.074 179.633 177.584 -0.042 0.000 1.163 127 A CA 1.325 53.338 52.037 -0.040 0.000 0.646 127 A CB -0.290 18.685 19.000 -0.042 0.000 0.806 127 A HN 0.369 nan 8.150 nan 0.000 0.448 128 E N -0.756 119.408 120.200 -0.059 0.000 2.474 128 E HA -0.027 4.323 4.350 -0.001 0.000 0.194 128 E C 1.544 178.116 176.600 -0.046 0.000 1.041 128 E CA 1.267 57.636 56.400 -0.053 0.000 0.874 128 E CB 0.123 29.782 29.700 -0.069 0.000 0.914 128 E HN 0.844 nan 8.360 nan 0.000 0.498 129 T N -4.505 110.021 114.554 -0.047 0.000 3.028 129 T HA 0.290 4.640 4.350 -0.001 0.000 0.250 129 T C 1.590 176.271 174.700 -0.032 0.000 0.979 129 T CA 0.606 62.679 62.100 -0.044 0.000 1.004 129 T CB 0.710 69.544 68.868 -0.057 0.000 1.120 129 T HN 0.119 nan 8.240 nan 0.000 0.482 130 G N 1.354 110.139 108.800 -0.026 0.000 2.143 130 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.249 130 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.249 130 G C 0.105 174.998 174.900 -0.013 0.000 0.981 130 G CA 0.218 45.309 45.100 -0.016 0.000 0.665 130 G HN 0.858 nan 8.290 nan 0.000 0.528 131 S N 0.223 115.912 115.700 -0.018 0.000 2.690 131 S HA 0.620 5.090 4.470 -0.001 0.000 0.291 131 S C 0.382 174.983 174.600 0.001 0.000 1.138 131 S CA -0.882 57.310 58.200 -0.012 0.000 1.013 131 S CB 1.067 64.252 63.200 -0.025 0.000 1.053 131 S HN 0.372 nan 8.310 nan 0.000 0.539 132 N N 1.028 119.733 118.700 0.009 0.000 2.416 132 N HA 0.274 5.014 4.740 -0.001 0.000 0.246 132 N C -0.512 175.012 175.510 0.024 0.000 1.260 132 N CA 0.096 53.159 53.050 0.022 0.000 0.897 132 N CB 0.140 38.645 38.487 0.029 0.000 1.110 132 N HN 0.501 nan 8.380 nan 0.000 0.439 133 M N 1.787 121.413 119.600 0.043 0.000 2.393 133 M HA 0.515 4.994 4.480 -0.001 0.000 0.299 133 M C -1.658 174.682 176.300 0.067 0.000 1.103 133 M CA -0.288 55.047 55.300 0.057 0.000 0.910 133 M CB 1.208 33.858 32.600 0.083 0.000 1.659 133 M HN 0.399 nan 8.290 nan 0.000 0.445 134 I N 4.915 125.523 120.570 0.063 0.000 2.355 134 I HA 0.374 4.544 4.170 -0.001 0.000 0.288 134 I C -0.642 175.567 176.117 0.153 0.000 0.999 134 I CA -1.105 60.242 61.300 0.077 0.000 1.163 134 I CB 1.765 39.698 38.000 -0.113 0.000 1.316 134 I HN 0.406 nan 8.210 nan 0.000 0.454 135 V N 7.039 127.045 119.914 0.153 0.000 2.529 135 V HA -0.100 4.020 4.120 -0.001 0.000 0.292 135 V C -0.392 175.931 176.094 0.381 0.000 1.028 135 V CA 0.198 62.586 62.300 0.146 0.000 1.074 135 V CB 0.308 32.193 31.823 0.103 0.000 0.958 135 V HN 0.419 nan 8.190 nan 0.000 0.481 136 Y N 4.990 125.470 120.300 0.300 0.000 2.491 136 Y HA 0.459 5.008 4.550 -0.000 0.000 0.334 136 Y C 0.293 176.327 175.900 0.223 0.000 0.969 136 Y CA -1.295 56.958 58.100 0.255 0.000 1.241 136 Y CB 0.947 39.593 38.460 0.310 0.000 1.105 136 Y HN 0.600 nan 8.280 nan 0.000 0.503 137 S N 7.733 123.636 115.700 0.338 0.000 2.438 137 S HA 0.503 4.973 4.470 -0.001 0.000 0.293 137 S C -0.185 174.398 174.600 -0.028 0.000 1.141 137 S CA -0.525 57.747 58.200 0.120 0.000 1.080 137 S CB 0.487 63.769 63.200 0.135 0.000 0.978 137 S HN 0.710 nan 8.310 nan 0.000 0.479 138 I N 5.237 125.724 120.570 -0.137 0.000 2.901 138 I HA 0.288 4.457 4.170 -0.001 0.000 0.289 138 I C -2.467 173.613 176.117 -0.062 0.000 1.553 138 I CA -2.117 59.108 61.300 -0.125 0.000 0.829 138 I CB 1.539 39.412 38.000 -0.212 0.000 1.840 138 I HN 0.359 nan 8.210 nan 0.000 0.606 139 P HA -0.229 nan 4.420 nan 0.000 0.217 139 P C 1.341 178.682 177.300 0.068 0.000 1.151 139 P CA 1.454 64.570 63.100 0.026 0.000 0.849 139 P CB 0.014 31.742 31.700 0.046 0.000 0.787 140 F N -0.181 119.775 119.950 0.010 0.000 2.234 140 F HA -0.102 4.425 4.527 -0.001 0.000 0.299 140 F C 1.775 177.559 175.800 -0.027 0.000 1.087 140 F CA 1.423 59.438 58.000 0.026 0.000 1.340 140 F CB -0.540 38.524 39.000 0.107 0.000 1.031 140 F HN -0.223 nan 8.300 nan 0.000 0.500 141 L N -0.760 120.365 121.223 -0.164 0.000 2.253 141 L HA -0.017 4.323 4.340 -0.001 0.000 0.205 141 L C 2.416 179.081 176.870 -0.341 0.000 1.078 141 L CA 1.268 55.902 54.840 -0.344 0.000 0.805 141 L CB -1.108 40.788 42.059 -0.271 0.000 0.963 141 L HN 0.200 nan 8.230 nan 0.000 0.459 142 T N -3.463 110.938 114.554 -0.255 0.000 2.937 142 T HA 0.130 4.479 4.350 -0.001 0.000 0.260 142 T C 1.628 176.268 174.700 -0.100 0.000 1.051 142 T CA 0.782 62.768 62.100 -0.190 0.000 1.141 142 T CB 0.170 68.967 68.868 -0.118 0.000 0.879 142 T HN 0.418 nan 8.240 nan 0.000 0.459 143 G N 0.695 109.442 108.800 -0.089 0.000 2.176 143 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.253 143 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.253 143 G C 0.058 174.950 174.900 -0.014 0.000 0.979 143 G CA 0.006 45.075 45.100 -0.053 0.000 0.641 143 G HN 0.769 nan 8.290 nan 0.000 0.530 144 V N 1.875 121.787 119.914 -0.003 0.000 2.383 144 V HA 0.469 4.589 4.120 -0.001 0.000 0.275 144 V C -0.147 175.962 176.094 0.025 0.000 1.036 144 V CA -0.905 61.408 62.300 0.021 0.000 0.889 144 V CB 1.496 33.340 31.823 0.035 0.000 0.985 144 V HN 0.332 nan 8.190 nan 0.000 0.459 145 N N 5.952 124.672 118.700 0.033 0.000 2.483 145 N HA 0.528 5.268 4.740 -0.001 0.000 0.267 145 N C -0.814 174.719 175.510 0.038 0.000 0.998 145 N CA -0.369 52.709 53.050 0.046 0.000 0.918 145 N CB 2.078 40.596 38.487 0.052 0.000 1.215 145 N HN 0.548 nan 8.380 nan 0.000 0.500 146 M N 0.789 120.413 119.600 0.040 0.000 2.409 146 M HA 0.466 4.946 4.480 -0.001 0.000 0.329 146 M C 0.959 177.314 176.300 0.092 0.000 1.180 146 M CA -0.666 54.595 55.300 -0.065 0.000 1.053 146 M CB 1.745 34.128 32.600 -0.363 0.000 1.586 146 M HN 0.409 nan 8.290 nan 0.000 0.461 147 G N 0.707 109.518 108.800 0.019 0.000 2.667 147 G HA2 0.489 4.448 3.960 -0.001 0.000 0.310 147 G HA3 0.489 4.448 3.960 -0.001 0.000 0.310 147 G C 0.708 175.713 174.900 0.174 0.000 1.259 147 G CA -0.714 44.450 45.100 0.106 0.000 1.019 147 G HN 0.660 nan 8.290 nan 0.000 0.496 148 I N -0.037 120.618 120.570 0.142 0.000 2.163 148 I HA -0.187 3.982 4.170 -0.001 0.000 0.243 148 I C 2.588 178.786 176.117 0.136 0.000 1.085 148 I CA 1.989 63.397 61.300 0.179 0.000 1.347 148 I CB -0.619 37.417 38.000 0.061 0.000 1.044 148 I HN 0.875 nan 8.210 nan 0.000 0.408 149 E N 1.024 121.229 120.200 0.008 0.000 2.077 149 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 149 E C 2.122 178.591 176.600 -0.218 0.000 0.989 149 E CA 1.428 57.790 56.400 -0.063 0.000 0.800 149 E CB -0.096 29.550 29.700 -0.089 0.000 0.746 149 E HN 0.532 nan 8.360 nan 0.000 0.452 150 Q N -0.660 118.896 119.800 -0.408 0.000 2.124 150 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 150 Q C 1.968 177.688 176.000 -0.466 0.000 0.977 150 Q CA 1.562 56.875 55.803 -0.816 0.000 0.850 150 Q CB -0.162 27.933 28.738 -1.072 0.000 0.901 150 Q HN 0.333 nan 8.270 nan 0.000 0.429 151 F N 0.078 119.825 119.950 -0.337 0.000 2.171 151 F HA -0.090 4.437 4.527 -0.001 0.000 0.300 151 F C 2.324 177.542 175.800 -0.970 0.000 1.090 151 F CA 1.281 58.889 58.000 -0.653 0.000 1.293 151 F CB -0.725 37.894 39.000 -0.636 0.000 1.013 151 F HN 0.142 nan 8.300 nan 0.000 0.486 152 G N -0.452 108.101 108.800 -0.412 0.000 2.442 152 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 152 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 152 G C 1.667 176.470 174.900 -0.162 0.000 1.141 152 G CA 0.750 45.636 45.100 -0.357 0.000 0.763 152 G HN 0.202 nan 8.290 nan 0.000 0.554 153 E N 0.538 120.700 120.200 -0.064 0.000 2.047 153 E HA -0.032 4.318 4.350 -0.001 0.000 0.191 153 E C 2.754 179.431 176.600 0.129 0.000 0.987 153 E CA 0.427 56.892 56.400 0.109 0.000 0.799 153 E CB -0.474 29.403 29.700 0.295 0.000 0.752 153 E HN 0.446 nan 8.360 nan 0.000 0.449 154 L N 0.153 121.439 121.223 0.105 0.000 2.079 154 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 154 L C 2.220 179.171 176.870 0.135 0.000 1.081 154 L CA 1.092 55.971 54.840 0.065 0.000 0.752 154 L CB -0.559 41.463 42.059 -0.062 0.000 0.896 154 L HN 0.150 nan 8.230 nan 0.000 0.433 155 Y N 0.277 120.508 120.300 -0.115 0.000 2.578 155 Y HA -0.048 4.501 4.550 -0.001 0.000 0.297 155 Y C 2.191 178.062 175.900 -0.048 0.000 1.176 155 Y CA -0.102 57.891 58.100 -0.178 0.000 1.315 155 Y CB -0.913 37.167 38.460 -0.633 0.000 1.031 155 Y HN 0.195 nan 8.280 nan 0.000 0.524 156 K N -0.009 120.470 120.400 0.132 0.000 2.217 156 K HA -0.099 4.220 4.320 -0.001 0.000 0.202 156 K C 0.833 177.502 176.600 0.114 0.000 1.051 156 K CA 0.381 56.737 56.287 0.115 0.000 0.952 156 K CB 0.002 32.560 32.500 0.097 0.000 0.736 156 K HN 0.058 nan 8.250 nan 0.000 0.453 157 N N 1.654 120.426 118.700 0.120 0.000 2.442 157 N HA 0.015 4.755 4.740 -0.001 0.000 0.265 157 N C -1.913 173.664 175.510 0.112 0.000 1.138 157 N CA -1.564 51.546 53.050 0.101 0.000 0.956 157 N CB 1.296 39.841 38.487 0.096 0.000 1.067 157 N HN -0.085 nan 8.380 nan 0.000 0.474 158 P HA -0.063 nan 4.420 nan 0.000 0.226 158 P C 0.523 177.855 177.300 0.052 0.000 1.153 158 P CA 0.833 63.978 63.100 0.075 0.000 0.777 158 P CB 0.448 32.179 31.700 0.052 0.000 0.794 159 K N -0.136 120.296 120.400 0.053 0.000 2.504 159 K HA 0.079 4.399 4.320 -0.001 0.000 0.195 159 K C 0.568 177.200 176.600 0.052 0.000 1.036 159 K CA 0.196 56.508 56.287 0.041 0.000 0.984 159 K CB -0.347 32.175 32.500 0.035 0.000 0.788 159 K HN 0.138 nan 8.250 nan 0.000 0.488 160 V N 3.116 123.076 119.914 0.077 0.000 2.372 160 V HA 0.090 4.209 4.120 -0.001 0.000 0.261 160 V C 1.562 177.694 176.094 0.063 0.000 1.055 160 V CA -0.057 62.301 62.300 0.096 0.000 0.930 160 V CB 0.634 32.555 31.823 0.163 0.000 1.031 160 V HN 0.085 nan 8.190 nan 0.000 0.479 161 L N 3.997 125.261 121.223 0.068 0.000 2.270 161 L HA 0.415 4.755 4.340 -0.001 0.000 0.210 161 L C 1.285 178.187 176.870 0.054 0.000 1.104 161 L CA 1.064 55.924 54.840 0.033 0.000 0.804 161 L CB -0.241 41.904 42.059 0.143 0.000 0.937 161 L HN 0.840 nan 8.230 nan 0.000 0.450 162 G N -0.894 108.015 108.800 0.182 0.000 2.455 162 G HA2 0.287 4.247 3.960 -0.001 0.000 0.223 162 G HA3 0.287 4.247 3.960 -0.001 0.000 0.223 162 G C -1.935 173.248 174.900 0.471 0.000 1.226 162 G CA 0.113 45.369 45.100 0.259 0.000 0.948 162 G HN -0.216 nan 8.290 nan 0.000 0.478 163 V N 0.152 120.376 119.914 0.516 0.000 2.888 163 V HA 0.770 4.890 4.120 -0.001 0.000 0.309 163 V C -0.802 175.593 176.094 0.502 0.000 1.114 163 V CA -0.740 61.850 62.300 0.482 0.000 0.940 163 V CB 1.912 34.001 31.823 0.444 0.000 1.021 163 V HN 0.916 nan 8.190 nan 0.000 0.426 164 K N 5.535 126.141 120.400 0.345 0.000 2.219 164 K HA 0.269 4.588 4.320 -0.001 0.000 0.280 164 K C -1.027 175.733 176.600 0.265 0.000 1.104 164 K CA -0.416 55.992 56.287 0.202 0.000 0.925 164 K CB 0.191 32.608 32.500 -0.139 0.000 1.261 164 K HN 0.620 nan 8.250 nan 0.000 0.445 165 F N 4.415 124.430 119.950 0.107 0.000 2.566 165 F HA 0.108 4.635 4.527 -0.000 0.000 0.349 165 F C -0.202 175.579 175.800 -0.032 0.000 1.245 165 F CA -0.002 58.028 58.000 0.050 0.000 1.169 165 F CB 0.393 39.390 39.000 -0.005 0.000 1.470 165 F HN 0.344 nan 8.300 nan 0.000 0.634 166 T N 4.848 119.300 114.554 -0.170 0.000 3.629 166 T HA 0.661 5.011 4.350 -0.001 0.000 0.317 166 T C 0.065 174.519 174.700 -0.409 0.000 1.690 166 T CA -0.231 61.606 62.100 -0.439 0.000 1.276 166 T CB -0.294 68.381 68.868 -0.322 0.000 1.205 166 T HN 0.566 nan 8.240 nan 0.000 0.824 167 A N 0.366 123.049 122.820 -0.228 0.000 2.609 167 A HA 0.826 5.146 4.320 -0.001 0.000 0.291 167 A C 0.540 178.295 177.584 0.284 0.000 1.096 167 A CA -0.731 51.282 52.037 -0.041 0.000 0.684 167 A CB 1.038 19.565 19.000 -0.789 0.000 1.282 167 A HN 0.448 nan 8.150 nan 0.000 0.412 168 G N -0.244 108.712 108.800 0.261 0.000 3.735 168 G HA2 0.364 4.323 3.960 -0.001 0.000 0.283 168 G HA3 0.364 4.323 3.960 -0.001 0.000 0.283 168 G C -0.455 174.633 174.900 0.314 0.000 1.007 168 G CA 0.346 45.617 45.100 0.284 0.000 0.821 168 G HN 0.623 nan 8.290 nan 0.000 0.505 169 D N 0.431 120.990 120.400 0.266 0.000 2.422 169 D HA 0.220 4.860 4.640 -0.001 0.000 0.227 169 D C 0.531 176.993 176.300 0.271 0.000 1.190 169 D CA -0.927 53.258 54.000 0.310 0.000 0.905 169 D CB 0.186 41.152 40.800 0.277 0.000 1.034 169 D HN 0.067 nan 8.370 nan 0.000 0.507 170 F N 2.358 122.453 119.950 0.242 0.000 2.558 170 F HA -0.060 4.467 4.527 -0.001 0.000 0.298 170 F C 1.580 177.483 175.800 0.172 0.000 1.119 170 F CA 0.193 58.291 58.000 0.164 0.000 1.451 170 F CB -0.229 38.845 39.000 0.122 0.000 1.091 170 F HN 0.445 nan 8.300 nan 0.000 0.563 171 Y N 0.449 120.866 120.300 0.195 0.000 2.163 171 Y HA -0.180 4.370 4.550 -0.001 0.000 0.288 171 Y C 2.202 178.140 175.900 0.064 0.000 1.136 171 Y CA 1.181 59.347 58.100 0.110 0.000 1.147 171 Y CB -0.834 37.686 38.460 0.101 0.000 0.987 171 Y HN 0.062 nan 8.280 nan 0.000 0.509 172 L N -0.030 121.205 121.223 0.019 0.000 2.083 172 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 172 L C 2.256 179.017 176.870 -0.182 0.000 1.083 172 L CA 1.638 56.422 54.840 -0.092 0.000 0.752 172 L CB -1.259 40.896 42.059 0.160 0.000 0.899 172 L HN 0.384 nan 8.230 nan 0.000 0.433 173 L N -0.279 120.780 121.223 -0.272 0.000 2.046 173 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 173 L C 2.509 179.185 176.870 -0.323 0.000 1.077 173 L CA 2.060 56.529 54.840 -0.619 0.000 0.747 173 L CB -1.139 40.422 42.059 -0.831 0.000 0.896 173 L HN 0.499 nan 8.230 nan 0.000 0.432 174 E N -0.170 119.943 120.200 -0.145 0.000 2.051 174 E HA -0.234 4.115 4.350 -0.001 0.000 0.192 174 E C 2.201 178.733 176.600 -0.114 0.000 0.991 174 E CA 1.110 57.469 56.400 -0.069 0.000 0.799 174 E CB -0.074 29.659 29.700 0.055 0.000 0.748 174 E HN 0.451 nan 8.360 nan 0.000 0.449 175 R N 0.355 120.749 120.500 -0.176 0.000 2.081 175 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 175 R C 2.736 178.927 176.300 -0.181 0.000 1.131 175 R CA 0.743 56.718 56.100 -0.208 0.000 0.960 175 R CB -1.001 29.108 30.300 -0.318 0.000 0.856 175 R HN 0.305 nan 8.270 nan 0.000 0.436 176 L N 0.725 121.846 121.223 -0.171 0.000 2.079 176 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 176 L C 2.488 179.334 176.870 -0.039 0.000 1.081 176 L CA 1.373 56.163 54.840 -0.084 0.000 0.752 176 L CB -0.296 41.646 42.059 -0.194 0.000 0.896 176 L HN 0.055 nan 8.230 nan 0.000 0.433 177 K N 0.366 120.706 120.400 -0.099 0.000 2.062 177 K HA -0.185 4.134 4.320 -0.001 0.000 0.205 177 K C 2.024 178.577 176.600 -0.078 0.000 1.051 177 K CA 1.228 57.472 56.287 -0.071 0.000 0.941 177 K CB -0.051 32.392 32.500 -0.094 0.000 0.719 177 K HN -0.042 nan 8.250 nan 0.000 0.440 178 K N 0.296 120.631 120.400 -0.108 0.000 2.057 178 K HA 0.036 4.355 4.320 -0.001 0.000 0.206 178 K C 1.724 178.213 176.600 -0.185 0.000 1.050 178 K CA 1.702 57.922 56.287 -0.113 0.000 0.935 178 K CB -0.545 31.898 32.500 -0.096 0.000 0.715 178 K HN 0.082 nan 8.250 nan 0.000 0.439 179 A N -0.645 121.984 122.820 -0.319 0.000 1.898 179 A HA 0.024 4.344 4.320 -0.001 0.000 0.214 179 A C 0.253 177.356 177.584 -0.802 0.000 1.183 179 A CA 0.903 52.556 52.037 -0.641 0.000 0.622 179 A CB -0.351 18.091 19.000 -0.929 0.000 0.824 179 A HN 0.353 nan 8.150 nan 0.000 0.444 180 Y N -0.564 119.773 120.300 0.062 0.000 2.747 180 Y HA 0.317 4.867 4.550 -0.001 0.000 0.362 180 Y C -1.933 174.038 175.900 0.119 0.000 1.026 180 Y CA -2.852 55.331 58.100 0.138 0.000 1.135 180 Y CB 0.482 39.054 38.460 0.187 0.000 1.175 180 Y HN 0.230 nan 8.280 nan 0.000 0.643 181 P HA -0.106 nan 4.420 nan 0.000 0.222 181 P C 0.509 177.835 177.300 0.043 0.000 1.147 181 P CA 1.349 64.478 63.100 0.048 0.000 0.790 181 P CB 0.570 32.276 31.700 0.009 0.000 0.780 182 N N -1.363 117.387 118.700 0.082 0.000 2.336 182 N HA -0.011 4.729 4.740 -0.001 0.000 0.189 182 N C 0.212 175.609 175.510 -0.188 0.000 1.113 182 N CA 0.332 53.357 53.050 -0.042 0.000 0.858 182 N CB -0.409 38.043 38.487 -0.059 0.000 0.970 182 N HN 0.370 nan 8.380 nan 0.000 0.471 183 H N -0.142 118.882 119.070 -0.076 0.000 2.481 183 H HA 0.371 4.927 4.556 -0.001 0.000 0.339 183 H C 0.330 175.549 175.328 -0.181 0.000 1.131 183 H CA -0.351 55.576 56.048 -0.202 0.000 1.301 183 H CB 1.239 30.756 29.762 -0.410 0.000 1.476 183 H HN -0.122 nan 8.280 nan 0.000 0.529 184 L N 3.203 124.326 121.223 -0.167 0.000 2.399 184 L HA 0.388 4.727 4.340 -0.001 0.000 0.266 184 L C -0.240 176.425 176.870 -0.341 0.000 1.114 184 L CA -0.286 54.321 54.840 -0.388 0.000 0.804 184 L CB 0.719 42.344 42.059 -0.723 0.000 1.146 184 L HN 0.437 nan 8.230 nan 0.000 0.451 185 I N 0.805 121.097 120.570 -0.463 0.000 2.478 185 I HA 0.279 4.449 4.170 -0.001 0.000 0.287 185 I C -0.919 175.015 176.117 -0.305 0.000 1.042 185 I CA -0.395 60.771 61.300 -0.222 0.000 1.067 185 I CB 1.764 39.664 38.000 -0.166 0.000 1.233 185 I HN 0.432 nan 8.210 nan 0.000 0.431 186 W N 4.883 126.181 121.300 -0.003 0.000 2.391 186 W HA 0.624 5.284 4.660 -0.001 0.000 0.311 186 W C 0.203 176.738 176.519 0.028 0.000 1.087 186 W CA -0.865 56.466 57.345 -0.023 0.000 1.209 186 W CB 1.793 31.175 29.460 -0.131 0.000 1.273 186 W HN 0.449 nan 8.180 nan 0.000 0.482 187 A N 1.584 124.546 122.820 0.238 0.000 2.425 187 A HA 0.511 4.831 4.320 -0.001 0.000 0.249 187 A C 1.037 178.716 177.584 0.158 0.000 1.084 187 A CA 0.412 52.581 52.037 0.220 0.000 0.781 187 A CB 0.529 19.678 19.000 0.248 0.000 1.019 187 A HN 0.852 nan 8.150 nan 0.000 0.490 188 G N 0.362 109.200 108.800 0.064 0.000 2.850 188 G HA2 0.347 4.306 3.960 -0.001 0.000 0.211 188 G HA3 0.347 4.306 3.960 -0.001 0.000 0.211 188 G C -0.199 174.546 174.900 -0.258 0.000 1.124 188 G CA -0.026 44.977 45.100 -0.162 0.000 0.769 188 G HN 0.460 nan 8.290 nan 0.000 0.535 189 F N 2.087 122.099 119.950 0.104 0.000 2.334 189 F HA 0.367 4.893 4.527 -0.001 0.000 0.367 189 F C 0.563 176.432 175.800 0.115 0.000 1.115 189 F CA -1.782 56.270 58.000 0.086 0.000 1.116 189 F CB 1.642 40.710 39.000 0.113 0.000 1.230 189 F HN -0.086 nan 8.300 nan 0.000 0.484 190 D N 0.998 121.532 120.400 0.224 0.000 2.149 190 D HA -0.192 4.448 4.640 -0.001 0.000 0.198 190 D C 1.996 178.438 176.300 0.236 0.000 0.990 190 D CA 1.285 55.416 54.000 0.218 0.000 0.839 190 D CB -0.024 40.825 40.800 0.082 0.000 0.948 190 D HN 0.565 nan 8.370 nan 0.000 0.460 191 E N 0.141 120.457 120.200 0.194 0.000 2.482 191 E HA -0.095 4.255 4.350 -0.001 0.000 0.196 191 E C 1.100 177.786 176.600 0.144 0.000 1.047 191 E CA 0.370 56.850 56.400 0.133 0.000 0.869 191 E CB -0.213 29.530 29.700 0.072 0.000 0.836 191 E HN 0.349 nan 8.360 nan 0.000 0.520 192 M N 0.425 120.165 119.600 0.233 0.000 2.685 192 M HA 0.304 4.784 4.480 -0.001 0.000 0.355 192 M C 1.507 177.997 176.300 0.317 0.000 1.197 192 M CA -0.264 55.198 55.300 0.269 0.000 0.947 192 M CB 0.432 33.279 32.600 0.411 0.000 1.346 192 M HN 0.012 nan 8.290 nan 0.000 0.516 193 M N 0.974 120.734 119.600 0.267 0.000 2.086 193 M HA -0.214 4.265 4.480 -0.001 0.000 0.261 193 M C 1.994 178.432 176.300 0.230 0.000 1.067 193 M CA 1.991 57.461 55.300 0.283 0.000 1.116 193 M CB 0.032 32.799 32.600 0.279 0.000 1.348 193 M HN 0.490 nan 8.290 nan 0.000 0.407 194 L N 1.355 122.662 121.223 0.139 0.000 1.989 194 L HA -0.042 4.298 4.340 -0.001 0.000 0.211 194 L C -1.052 175.861 176.870 0.072 0.000 1.071 194 L CA 2.117 57.000 54.840 0.072 0.000 0.749 194 L CB -2.472 39.589 42.059 0.005 0.000 0.890 194 L HN 0.133 nan 8.230 nan 0.000 0.431 195 P HA -0.176 nan 4.420 nan 0.000 0.215 195 P C 1.609 179.067 177.300 0.262 0.000 1.153 195 P CA 2.363 65.461 63.100 -0.004 0.000 0.853 195 P CB -0.345 31.141 31.700 -0.357 0.000 0.788 196 A N 0.297 123.406 122.820 0.481 0.000 1.902 196 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 196 A C 2.443 180.150 177.584 0.206 0.000 1.181 196 A CA 2.198 54.489 52.037 0.424 0.000 0.623 196 A CB -1.560 17.647 19.000 0.344 0.000 0.818 196 A HN 0.219 nan 8.150 nan 0.000 0.443 197 A N 0.308 123.229 122.820 0.168 0.000 1.972 197 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 197 A C 2.466 180.034 177.584 -0.027 0.000 1.169 197 A CA 2.182 54.244 52.037 0.041 0.000 0.635 197 A CB -0.942 18.026 19.000 -0.053 0.000 0.810 197 A HN 1.052 nan 8.150 nan 0.000 0.446 198 S N -0.355 115.349 115.700 0.007 0.000 2.442 198 S HA -0.012 4.458 4.470 -0.001 0.000 0.236 198 S C 1.431 176.031 174.600 -0.000 0.000 1.007 198 S CA 1.285 59.477 58.200 -0.014 0.000 0.965 198 S CB -0.486 62.710 63.200 -0.007 0.000 0.773 198 S HN 0.429 nan 8.310 nan 0.000 0.504 199 L N 0.960 122.205 121.223 0.035 0.000 2.611 199 L HA 0.363 4.703 4.340 -0.001 0.000 0.229 199 L C 1.597 178.454 176.870 -0.021 0.000 1.137 199 L CA 0.295 55.148 54.840 0.022 0.000 0.901 199 L CB -0.222 41.877 42.059 0.065 0.000 1.098 199 L HN 0.596 nan 8.230 nan 0.000 0.456 200 G N 0.511 109.288 108.800 -0.038 0.000 2.132 200 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.228 200 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.228 200 G C 0.347 175.214 174.900 -0.055 0.000 1.000 200 G CA 0.084 45.147 45.100 -0.061 0.000 0.693 200 G HN 0.216 nan 8.290 nan 0.000 0.515 201 V N -2.176 117.727 119.914 -0.019 0.000 3.032 201 V HA 0.332 4.451 4.120 -0.001 0.000 0.307 201 V C 1.087 177.201 176.094 0.034 0.000 1.097 201 V CA 0.816 63.109 62.300 -0.012 0.000 1.191 201 V CB 0.920 32.781 31.823 0.063 0.000 0.964 201 V HN 0.212 nan 8.190 nan 0.000 0.494 202 D N 2.358 122.691 120.400 -0.113 0.000 2.339 202 D HA 0.363 5.003 4.640 -0.001 0.000 0.217 202 D C 0.735 176.999 176.300 -0.060 0.000 1.050 202 D CA 1.266 55.200 54.000 -0.110 0.000 0.856 202 D CB 1.003 41.568 40.800 -0.391 0.000 0.922 202 D HN 1.025 nan 8.370 nan 0.000 0.518 203 G N 0.076 108.814 108.800 -0.103 0.000 2.323 203 G HA2 0.491 4.451 3.960 -0.001 0.000 0.291 203 G HA3 0.491 4.451 3.960 -0.001 0.000 0.291 203 G C -1.964 172.917 174.900 -0.032 0.000 1.278 203 G CA -0.133 44.813 45.100 -0.256 0.000 0.860 203 G HN 0.222 nan 8.290 nan 0.000 0.504 204 A N -0.796 122.112 122.820 0.147 0.000 2.547 204 A HA 0.784 5.104 4.320 -0.001 0.000 0.297 204 A C -1.345 176.499 177.584 0.433 0.000 1.056 204 A CA -0.465 51.757 52.037 0.309 0.000 0.688 204 A CB 1.265 20.443 19.000 0.297 0.000 1.282 204 A HN 1.024 nan 8.150 nan 0.000 0.400 205 I N 1.778 122.459 120.570 0.185 0.000 2.389 205 I HA 0.631 4.800 4.170 -0.001 0.000 0.288 205 I C 0.585 176.541 176.117 -0.268 0.000 0.999 205 I CA -0.096 61.182 61.300 -0.038 0.000 1.129 205 I CB 2.178 39.890 38.000 -0.480 0.000 1.288 205 I HN 0.811 nan 8.210 nan 0.000 0.444 206 G N 2.263 110.732 108.800 -0.551 0.000 2.696 206 G HA2 0.394 4.353 3.960 -0.001 0.000 0.295 206 G HA3 0.394 4.353 3.960 -0.001 0.000 0.295 206 G C 0.268 174.769 174.900 -0.664 0.000 1.398 206 G CA -0.160 44.353 45.100 -0.979 0.000 0.920 206 G HN 0.560 nan 8.290 nan 0.000 0.492 207 S N -0.987 114.452 115.700 -0.435 0.000 2.425 207 S HA -0.103 4.367 4.470 -0.001 0.000 0.225 207 S C 2.178 176.657 174.600 -0.201 0.000 1.024 207 S CA 1.845 59.896 58.200 -0.249 0.000 0.951 207 S CB -0.408 62.664 63.200 -0.212 0.000 0.796 207 S HN 1.128 nan 8.310 nan 0.000 0.498 208 T N -1.104 113.305 114.554 -0.242 0.000 3.113 208 T HA 0.123 4.473 4.350 -0.001 0.000 0.263 208 T C 1.127 175.915 174.700 0.147 0.000 1.143 208 T CA 0.200 62.274 62.100 -0.044 0.000 1.090 208 T CB -0.795 68.080 68.868 0.011 0.000 0.922 208 T HN 0.275 nan 8.240 nan 0.000 0.521 209 F N 2.445 122.412 119.950 0.030 0.000 2.451 209 F HA 0.196 4.722 4.527 -0.000 0.000 0.299 209 F C 2.167 177.994 175.800 0.045 0.000 1.101 209 F CA -0.782 57.238 58.000 0.033 0.000 1.436 209 F CB -1.301 37.715 39.000 0.027 0.000 1.074 209 F HN 0.283 nan 8.300 nan 0.000 0.553 210 N N 0.629 119.449 118.700 0.200 0.000 2.272 210 N HA -0.124 4.615 4.740 -0.001 0.000 0.185 210 N C 1.779 177.423 175.510 0.223 0.000 1.014 210 N CA 2.000 55.156 53.050 0.178 0.000 0.870 210 N CB 0.132 38.684 38.487 0.108 0.000 0.975 210 N HN 0.399 nan 8.380 nan 0.000 0.433 211 V N -4.057 115.969 119.914 0.186 0.000 3.497 211 V HA 0.320 4.440 4.120 -0.001 0.000 0.272 211 V C 0.725 176.918 176.094 0.165 0.000 1.474 211 V CA 0.049 62.463 62.300 0.190 0.000 1.025 211 V CB 0.287 32.181 31.823 0.120 0.000 0.820 211 V HN -0.033 nan 8.190 nan 0.000 0.437 212 N N 1.291 120.090 118.700 0.166 0.000 2.338 212 N HA 0.309 5.049 4.740 -0.001 0.000 0.251 212 N C 1.554 177.131 175.510 0.112 0.000 1.199 212 N CA 0.691 53.825 53.050 0.141 0.000 0.879 212 N CB 0.715 39.289 38.487 0.145 0.000 1.159 212 N HN 0.383 nan 8.380 nan 0.000 0.514 213 G N -0.478 108.375 108.800 0.088 0.000 2.450 213 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.220 213 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.220 213 G C 1.328 176.185 174.900 -0.073 0.000 1.130 213 G CA 1.137 46.226 45.100 -0.019 0.000 0.760 213 G HN 0.219 nan 8.290 nan 0.000 0.557 214 V N 0.609 120.509 119.914 -0.023 0.000 2.270 214 V HA -0.149 3.971 4.120 -0.001 0.000 0.245 214 V C 2.892 178.973 176.094 -0.021 0.000 1.043 214 V CA 1.922 64.207 62.300 -0.024 0.000 1.014 214 V CB -0.516 31.307 31.823 -0.001 0.000 0.645 214 V HN 0.299 nan 8.190 nan 0.000 0.447 215 R N 0.169 120.674 120.500 0.008 0.000 2.091 215 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 215 R C 2.443 178.733 176.300 -0.017 0.000 1.136 215 R CA 1.517 57.628 56.100 0.018 0.000 0.959 215 R CB -0.664 29.667 30.300 0.052 0.000 0.856 215 R HN 0.548 nan 8.270 nan 0.000 0.437 216 A N 1.341 124.109 122.820 -0.087 0.000 1.877 216 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 216 A C 2.167 179.648 177.584 -0.173 0.000 1.186 216 A CA 1.473 53.385 52.037 -0.208 0.000 0.620 216 A CB -0.552 18.017 19.000 -0.719 0.000 0.822 216 A HN 0.256 nan 8.150 nan 0.000 0.443 217 R N -0.276 120.112 120.500 -0.185 0.000 2.091 217 R HA -0.231 4.109 4.340 -0.001 0.000 0.238 217 R C 2.321 178.641 176.300 0.033 0.000 1.136 217 R CA 2.032 58.089 56.100 -0.072 0.000 0.959 217 R CB -0.331 29.921 30.300 -0.081 0.000 0.856 217 R HN 0.740 nan 8.270 nan 0.000 0.437 218 Q N 0.128 119.935 119.800 0.011 0.000 2.050 218 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 218 Q C 2.256 178.281 176.000 0.042 0.000 0.980 218 Q CA 1.872 57.691 55.803 0.027 0.000 0.840 218 Q CB -0.194 28.555 28.738 0.017 0.000 0.898 218 Q HN 0.404 nan 8.270 nan 0.000 0.424 219 I N 0.150 120.750 120.570 0.050 0.000 2.091 219 I HA -0.308 3.862 4.170 -0.001 0.000 0.239 219 I C 2.172 178.338 176.117 0.082 0.000 1.061 219 I CA 1.306 62.640 61.300 0.057 0.000 1.317 219 I CB -0.367 37.678 38.000 0.074 0.000 1.031 219 I HN 0.132 nan 8.210 nan 0.000 0.401 220 F N 1.756 121.688 119.950 -0.029 0.000 2.043 220 F HA -0.305 4.221 4.527 -0.001 0.000 0.297 220 F C 2.578 178.365 175.800 -0.022 0.000 1.118 220 F CA 2.158 60.145 58.000 -0.021 0.000 1.202 220 F CB -0.393 38.583 39.000 -0.039 0.000 0.965 220 F HN 0.069 nan 8.300 nan 0.000 0.482 221 E N -0.106 120.149 120.200 0.093 0.000 2.150 221 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 221 E C 2.267 178.829 176.600 -0.064 0.000 0.985 221 E CA 1.378 57.773 56.400 -0.007 0.000 0.814 221 E CB -0.291 29.449 29.700 0.067 0.000 0.752 221 E HN 0.449 nan 8.360 nan 0.000 0.466 222 L N 0.427 121.625 121.223 -0.041 0.000 2.109 222 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 222 L C 2.510 179.333 176.870 -0.079 0.000 1.086 222 L CA 1.066 55.878 54.840 -0.047 0.000 0.760 222 L CB -0.382 41.663 42.059 -0.024 0.000 0.910 222 L HN 0.108 nan 8.230 nan 0.000 0.437 223 T N -0.652 113.838 114.554 -0.106 0.000 2.701 223 T HA -0.129 4.221 4.350 -0.001 0.000 0.263 223 T C 1.909 176.508 174.700 -0.169 0.000 1.040 223 T CA 0.943 62.969 62.100 -0.124 0.000 1.147 223 T CB -0.062 68.731 68.868 -0.125 0.000 0.865 223 T HN 0.108 nan 8.240 nan 0.000 0.426 224 K N 2.115 122.352 120.400 -0.272 0.000 2.113 224 K HA 0.035 4.355 4.320 -0.001 0.000 0.208 224 K C 2.114 178.625 176.600 -0.148 0.000 1.047 224 K CA 1.298 57.431 56.287 -0.257 0.000 0.928 224 K CB -0.945 31.335 32.500 -0.367 0.000 0.716 224 K HN 0.411 nan 8.250 nan 0.000 0.446 225 A N 0.214 122.966 122.820 -0.112 0.000 2.276 225 A HA 0.314 4.634 4.320 -0.001 0.000 0.212 225 A C 1.243 178.790 177.584 -0.061 0.000 1.230 225 A CA 0.808 52.801 52.037 -0.073 0.000 0.844 225 A CB -0.672 18.295 19.000 -0.054 0.000 0.860 225 A HN 0.383 nan 8.150 nan 0.000 0.486 226 G N -0.423 108.336 108.800 -0.068 0.000 2.179 226 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.257 226 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.257 226 G C 0.292 175.167 174.900 -0.042 0.000 1.010 226 G CA 0.760 45.829 45.100 -0.053 0.000 0.736 226 G HN 0.546 nan 8.290 nan 0.000 0.513 227 K N 0.656 121.031 120.400 -0.043 0.000 2.535 227 K HA 0.481 4.800 4.320 -0.001 0.000 0.242 227 K C 1.981 178.562 176.600 -0.032 0.000 1.210 227 K CA -0.581 55.688 56.287 -0.031 0.000 1.178 227 K CB -0.021 32.464 32.500 -0.025 0.000 1.778 227 K HN 0.257 nan 8.250 nan 0.000 0.372 228 L N 0.565 121.767 121.223 -0.034 0.000 2.079 228 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 228 L C 1.853 178.704 176.870 -0.033 0.000 1.081 228 L CA 1.675 56.492 54.840 -0.038 0.000 0.752 228 L CB -0.397 41.640 42.059 -0.037 0.000 0.896 228 L HN 0.463 nan 8.230 nan 0.000 0.433 229 K N -0.004 120.384 120.400 -0.020 0.000 2.026 229 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 229 K C 2.145 178.742 176.600 -0.006 0.000 1.048 229 K CA 1.306 57.588 56.287 -0.009 0.000 0.929 229 K CB -0.053 32.448 32.500 0.001 0.000 0.713 229 K HN 0.219 nan 8.250 nan 0.000 0.439 230 E N -0.040 120.157 120.200 -0.006 0.000 2.106 230 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 230 E C 1.940 178.536 176.600 -0.006 0.000 0.984 230 E CA 0.874 57.275 56.400 0.001 0.000 0.806 230 E CB -0.002 29.699 29.700 0.001 0.000 0.750 230 E HN 0.335 nan 8.360 nan 0.000 0.458 231 A N 1.244 124.052 122.820 -0.021 0.000 1.883 231 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 231 A C 2.152 179.702 177.584 -0.057 0.000 1.186 231 A CA 1.410 53.430 52.037 -0.029 0.000 0.624 231 A CB -0.708 18.270 19.000 -0.037 0.000 0.822 231 A HN 0.327 nan 8.150 nan 0.000 0.444 232 L N -0.392 120.777 121.223 -0.091 0.000 2.046 232 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 232 L C 2.233 178.957 176.870 -0.243 0.000 1.077 232 L CA 2.216 56.929 54.840 -0.211 0.000 0.747 232 L CB -0.505 41.431 42.059 -0.205 0.000 0.896 232 L HN 0.350 nan 8.230 nan 0.000 0.432 233 E N -0.049 120.128 120.200 -0.038 0.000 2.077 233 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 233 E C 2.324 178.972 176.600 0.080 0.000 0.989 233 E CA 1.786 58.239 56.400 0.089 0.000 0.800 233 E CB -0.351 29.408 29.700 0.098 0.000 0.746 233 E HN 0.602 nan 8.360 nan 0.000 0.452 234 I N 0.834 121.424 120.570 0.034 0.000 2.315 234 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 234 I C 2.601 178.744 176.117 0.043 0.000 1.117 234 I CA 0.885 62.215 61.300 0.050 0.000 1.404 234 I CB -0.093 37.930 38.000 0.038 0.000 1.071 234 I HN 0.047 nan 8.210 nan 0.000 0.419 235 Q N 0.143 119.937 119.800 -0.011 0.000 2.167 235 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 235 Q C 2.134 178.141 176.000 0.011 0.000 0.970 235 Q CA 1.627 57.417 55.803 -0.021 0.000 0.855 235 Q CB -0.094 28.593 28.738 -0.086 0.000 0.911 235 Q HN 0.462 nan 8.270 nan 0.000 0.438 236 H N -1.000 118.091 119.070 0.035 0.000 2.293 236 H HA -0.066 4.489 4.556 -0.001 0.000 0.300 236 H C 2.016 177.369 175.328 0.041 0.000 1.082 236 H CA 1.807 57.875 56.048 0.033 0.000 1.308 236 H CB -0.397 29.388 29.762 0.038 0.000 1.375 236 H HN 0.154 nan 8.280 nan 0.000 0.495 237 V N 0.388 120.426 119.914 0.207 0.000 2.295 237 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 237 V C 2.480 178.605 176.094 0.052 0.000 1.049 237 V CA 2.176 64.586 62.300 0.184 0.000 1.024 237 V CB -0.880 31.069 31.823 0.210 0.000 0.648 237 V HN 0.454 nan 8.190 nan 0.000 0.447 238 T N 0.602 115.178 114.554 0.038 0.000 2.699 238 T HA -0.216 4.133 4.350 -0.001 0.000 0.268 238 T C 1.773 176.435 174.700 -0.064 0.000 1.036 238 T CA 1.931 64.022 62.100 -0.015 0.000 1.147 238 T CB -0.422 68.474 68.868 0.047 0.000 0.862 238 T HN 0.420 nan 8.240 nan 0.000 0.446 239 N N 0.945 119.642 118.700 -0.005 0.000 2.396 239 N HA -0.044 4.696 4.740 -0.001 0.000 0.180 239 N C 1.486 176.951 175.510 -0.075 0.000 1.028 239 N CA 0.643 53.687 53.050 -0.010 0.000 0.893 239 N CB -0.336 38.181 38.487 0.051 0.000 0.967 239 N HN 0.339 nan 8.380 nan 0.000 0.440 240 D N 0.281 120.609 120.400 -0.119 0.000 2.097 240 D HA -0.100 4.540 4.640 -0.001 0.000 0.197 240 D C 1.965 177.981 176.300 -0.473 0.000 0.984 240 D CA 0.481 54.376 54.000 -0.176 0.000 0.826 240 D CB -0.253 40.547 40.800 -0.001 0.000 0.973 240 D HN 0.154 nan 8.370 nan 0.000 0.460 241 L N 0.614 121.297 121.223 -0.901 0.000 2.056 241 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 241 L C 2.035 178.719 176.870 -0.312 0.000 1.078 241 L CA 1.338 55.666 54.840 -0.853 0.000 0.749 241 L CB -0.434 41.136 42.059 -0.814 0.000 0.901 241 L HN -0.004 nan 8.230 nan 0.000 0.433 242 I N -0.287 120.162 120.570 -0.201 0.000 2.226 242 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 242 I C 2.559 178.637 176.117 -0.066 0.000 1.100 242 I CA 1.642 62.890 61.300 -0.087 0.000 1.374 242 I CB -0.433 37.546 38.000 -0.035 0.000 1.057 242 I HN 0.467 nan 8.210 nan 0.000 0.413 243 E N 1.301 121.459 120.200 -0.071 0.000 2.085 243 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 243 E C 2.257 178.843 176.600 -0.023 0.000 0.994 243 E CA 1.434 57.812 56.400 -0.036 0.000 0.801 243 E CB -0.217 29.468 29.700 -0.026 0.000 0.743 243 E HN 0.498 nan 8.360 nan 0.000 0.453 244 G N 1.567 110.344 108.800 -0.038 0.000 2.459 244 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 244 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 244 G C 1.629 176.534 174.900 0.008 0.000 1.183 244 G CA 1.092 46.194 45.100 0.003 0.000 0.776 244 G HN 0.276 nan 8.290 nan 0.000 0.552 245 I N 0.388 120.949 120.570 -0.014 0.000 2.163 245 I HA -0.179 3.991 4.170 -0.001 0.000 0.243 245 I C 2.801 178.926 176.117 0.013 0.000 1.085 245 I CA 0.803 62.104 61.300 0.001 0.000 1.347 245 I CB -0.257 37.732 38.000 -0.017 0.000 1.044 245 I HN 0.147 nan 8.210 nan 0.000 0.408 246 L N 0.398 121.625 121.223 0.005 0.000 2.017 246 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 246 L C 2.872 179.760 176.870 0.030 0.000 1.073 246 L CA 1.485 56.336 54.840 0.018 0.000 0.745 246 L CB -0.752 41.309 42.059 0.003 0.000 0.894 246 L HN 0.241 nan 8.230 nan 0.000 0.432 247 A N -0.279 122.555 122.820 0.023 0.000 1.902 247 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 247 A C 2.096 179.703 177.584 0.039 0.000 1.181 247 A CA 2.123 54.178 52.037 0.030 0.000 0.623 247 A CB -0.857 18.159 19.000 0.026 0.000 0.818 247 A HN 0.550 nan 8.150 nan 0.000 0.443 248 N N -0.571 118.153 118.700 0.041 0.000 2.459 248 N HA 0.123 4.862 4.740 -0.001 0.000 0.181 248 N C 0.380 175.924 175.510 0.057 0.000 1.046 248 N CA 0.725 53.803 53.050 0.047 0.000 0.904 248 N CB 0.052 38.568 38.487 0.047 0.000 0.964 248 N HN 0.601 nan 8.380 nan 0.000 0.444 249 G N 1.185 110.024 108.800 0.065 0.000 3.373 249 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.685 249 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.685 249 G C 0.211 175.176 174.900 0.108 0.000 1.166 249 G CA -0.226 44.930 45.100 0.094 0.000 1.063 249 G HN 0.184 nan 8.290 nan 0.000 0.481 250 L N 3.063 124.358 121.223 0.119 0.000 1.963 250 L HA -0.070 4.270 4.340 -0.001 0.000 0.220 250 L C 2.660 179.548 176.870 0.031 0.000 1.076 250 L CA 2.812 57.683 54.840 0.051 0.000 0.772 250 L CB -0.721 41.334 42.059 -0.007 0.000 0.892 250 L HN 0.741 nan 8.230 nan 0.000 0.435 251 Y N -0.578 119.758 120.300 0.061 0.000 2.070 251 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 251 Y C 2.431 178.367 175.900 0.059 0.000 1.148 251 Y CA 1.971 60.112 58.100 0.068 0.000 1.125 251 Y CB -0.728 37.780 38.460 0.081 0.000 0.975 251 Y HN 0.140 nan 8.280 nan 0.000 0.492 252 L N -0.988 120.368 121.223 0.221 0.000 2.042 252 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 252 L C 2.296 179.213 176.870 0.078 0.000 1.076 252 L CA 1.840 56.757 54.840 0.128 0.000 0.749 252 L CB -0.929 41.193 42.059 0.105 0.000 0.893 252 L HN 0.262 nan 8.230 nan 0.000 0.432 253 T N 0.013 114.609 114.554 0.070 0.000 2.821 253 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 253 T C 1.887 176.604 174.700 0.029 0.000 1.046 253 T CA 1.243 63.370 62.100 0.044 0.000 1.139 253 T CB -0.181 68.712 68.868 0.042 0.000 0.871 253 T HN 0.205 nan 8.240 nan 0.000 0.454 254 I N 0.576 121.157 120.570 0.019 0.000 2.315 254 I HA -0.134 4.036 4.170 -0.001 0.000 0.248 254 I C 2.530 178.653 176.117 0.010 0.000 1.117 254 I CA 1.219 62.523 61.300 0.006 0.000 1.404 254 I CB -0.252 37.736 38.000 -0.021 0.000 1.071 254 I HN 0.166 nan 8.210 nan 0.000 0.419 255 K N 0.412 120.829 120.400 0.028 0.000 2.025 255 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 255 K C 2.117 178.709 176.600 -0.012 0.000 1.049 255 K CA 1.047 57.343 56.287 0.015 0.000 0.933 255 K CB -0.068 32.459 32.500 0.045 0.000 0.714 255 K HN 0.149 nan 8.250 nan 0.000 0.438 256 E N 1.153 121.351 120.200 -0.004 0.000 2.085 256 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 256 E C 2.062 178.654 176.600 -0.015 0.000 0.994 256 E CA 1.073 57.464 56.400 -0.014 0.000 0.801 256 E CB -0.255 29.447 29.700 0.003 0.000 0.743 256 E HN 0.292 nan 8.360 nan 0.000 0.453 257 L N 0.228 121.450 121.223 -0.002 0.000 2.131 257 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 257 L C 2.545 179.388 176.870 -0.044 0.000 1.092 257 L CA 0.630 55.469 54.840 -0.002 0.000 0.759 257 L CB -0.367 41.705 42.059 0.023 0.000 0.903 257 L HN 0.106 nan 8.230 nan 0.000 0.435 258 L N -0.485 120.697 121.223 -0.069 0.000 2.093 258 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 258 L C 2.624 179.412 176.870 -0.135 0.000 1.085 258 L CA 1.310 56.062 54.840 -0.146 0.000 0.755 258 L CB -0.376 41.609 42.059 -0.123 0.000 0.904 258 L HN 0.180 nan 8.230 nan 0.000 0.435 259 K N 0.084 120.434 120.400 -0.083 0.000 2.063 259 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 259 K C 2.015 178.581 176.600 -0.056 0.000 1.048 259 K CA 1.201 57.447 56.287 -0.069 0.000 0.928 259 K CB -0.247 32.218 32.500 -0.059 0.000 0.713 259 K HN 0.268 nan 8.250 nan 0.000 0.442 260 L N 1.061 122.257 121.223 -0.045 0.000 2.353 260 L HA -0.160 4.180 4.340 -0.001 0.000 0.220 260 L C 1.927 178.779 176.870 -0.031 0.000 1.133 260 L CA 0.794 55.619 54.840 -0.026 0.000 0.798 260 L CB -0.222 41.833 42.059 -0.007 0.000 0.922 260 L HN 0.164 nan 8.230 nan 0.000 0.445 261 E N -0.178 119.980 120.200 -0.070 0.000 2.385 261 E HA 0.037 4.386 4.350 -0.001 0.000 0.194 261 E C 1.556 178.125 176.600 -0.052 0.000 1.013 261 E CA 0.849 57.205 56.400 -0.073 0.000 0.866 261 E CB 0.391 29.958 29.700 -0.221 0.000 0.832 261 E HN 0.447 nan 8.360 nan 0.000 0.500 262 G N 0.390 109.155 108.800 -0.058 0.000 2.143 262 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.175 262 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.175 262 G C 0.005 174.879 174.900 -0.042 0.000 1.004 262 G CA 0.103 45.183 45.100 -0.034 0.000 0.671 262 G HN 0.103 nan 8.290 nan 0.000 0.512 263 V N 1.342 121.207 119.914 -0.081 0.000 2.370 263 V HA 0.444 4.564 4.120 -0.001 0.000 0.283 263 V C 0.142 176.197 176.094 -0.065 0.000 1.023 263 V CA -0.460 61.792 62.300 -0.081 0.000 0.857 263 V CB 1.732 33.464 31.823 -0.153 0.000 0.985 263 V HN 0.296 nan 8.190 nan 0.000 0.443 264 D N 4.593 124.967 120.400 -0.043 0.000 2.600 264 D HA 0.242 4.881 4.640 -0.001 0.000 0.226 264 D C 1.064 177.338 176.300 -0.043 0.000 1.119 264 D CA 0.247 54.223 54.000 -0.039 0.000 1.051 264 D CB 0.880 41.667 40.800 -0.021 0.000 1.106 264 D HN 0.624 nan 8.370 nan 0.000 0.491 265 A N 2.216 125.004 122.820 -0.053 0.000 2.206 265 A HA 0.426 4.746 4.320 -0.001 0.000 0.211 265 A C 1.563 179.133 177.584 -0.024 0.000 1.158 265 A CA 0.714 52.727 52.037 -0.040 0.000 0.761 265 A CB -0.554 18.423 19.000 -0.038 0.000 0.801 265 A HN 0.723 nan 8.150 nan 0.000 0.473 266 G N -1.289 107.478 108.800 -0.055 0.000 2.564 266 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.273 266 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.273 266 G C -0.021 174.791 174.900 -0.146 0.000 1.242 266 G CA 0.397 45.448 45.100 -0.081 0.000 0.951 266 G HN 0.510 nan 8.290 nan 0.000 0.564 267 Y N -0.774 119.604 120.300 0.131 0.000 2.408 267 Y HA 0.557 5.107 4.550 -0.001 0.000 0.324 267 Y C 1.478 177.508 175.900 0.216 0.000 1.302 267 Y CA -0.306 57.878 58.100 0.140 0.000 1.384 267 Y CB 0.774 39.304 38.460 0.117 0.000 1.367 267 Y HN 0.699 nan 8.280 nan 0.000 0.525 268 C N 1.201 120.687 119.300 0.310 0.000 2.351 268 C HA 0.544 5.003 4.460 -0.001 0.000 0.359 268 C C 0.157 175.131 174.990 -0.028 0.000 1.193 268 C CA -0.747 58.383 59.018 0.187 0.000 2.270 268 C CB 0.889 28.686 27.740 0.096 0.000 2.369 268 C HN 0.685 nan 8.230 nan 0.000 0.553 269 R N 1.700 121.985 120.500 -0.359 0.000 2.254 269 R HA 0.211 4.551 4.340 -0.001 0.000 0.318 269 R C -0.183 175.935 176.300 -0.304 0.000 1.031 269 R CA 0.265 56.019 56.100 -0.576 0.000 0.905 269 R CB 0.100 29.689 30.300 -1.185 0.000 1.050 269 R HN 0.720 nan 8.270 nan 0.000 0.456 270 E N 6.189 126.259 120.200 -0.217 0.000 2.406 270 E HA 0.010 4.359 4.350 -0.001 0.000 0.258 270 E C -1.609 174.911 176.600 -0.134 0.000 1.043 270 E CA -1.134 55.179 56.400 -0.144 0.000 0.929 270 E CB 0.875 30.509 29.700 -0.111 0.000 0.969 270 E HN 0.551 nan 8.360 nan 0.000 0.462 271 P HA 0.067 nan 4.420 nan 0.000 0.267 271 P C 0.081 177.330 177.300 -0.085 0.000 1.289 271 P CA 0.210 63.261 63.100 -0.082 0.000 0.866 271 P CB 0.466 32.129 31.700 -0.062 0.000 1.309 272 M N 0.139 119.669 119.600 -0.118 0.000 2.242 272 M HA 0.126 4.605 4.480 -0.001 0.000 0.344 272 M C 0.274 176.536 176.300 -0.064 0.000 1.140 272 M CA 0.409 55.642 55.300 -0.112 0.000 1.160 272 M CB 0.277 32.768 32.600 -0.182 0.000 1.491 272 M HN -0.245 nan 8.290 nan 0.000 0.459 273 T N 1.990 116.527 114.554 -0.029 0.000 2.778 273 T HA -0.000 4.350 4.350 -0.001 0.000 0.282 273 T C 1.269 175.989 174.700 0.033 0.000 0.983 273 T CA -0.006 62.097 62.100 0.005 0.000 1.193 273 T CB 0.060 68.942 68.868 0.023 0.000 0.938 273 T HN 0.844 nan 8.240 nan 0.000 0.523 274 S N 2.892 118.621 115.700 0.049 0.000 2.436 274 S HA 0.054 4.523 4.470 -0.001 0.000 0.228 274 S C 0.610 175.355 174.600 0.243 0.000 1.014 274 S CA 0.353 58.630 58.200 0.127 0.000 0.950 274 S CB 0.139 63.398 63.200 0.099 0.000 0.784 274 S HN 0.586 nan 8.310 nan 0.000 0.504 275 K N 1.339 121.851 120.400 0.188 0.000 2.270 275 K HA 0.681 5.001 4.320 -0.001 0.000 0.255 275 K C -0.877 175.782 176.600 0.099 0.000 0.936 275 K CA -0.582 55.818 56.287 0.188 0.000 0.809 275 K CB 1.976 34.604 32.500 0.214 0.000 1.131 275 K HN 0.206 nan 8.250 nan 0.000 0.427 276 A N 2.090 124.948 122.820 0.064 0.000 2.440 276 A HA 0.198 4.517 4.320 -0.001 0.000 0.251 276 A C 0.643 178.252 177.584 0.043 0.000 1.089 276 A CA -0.244 51.821 52.037 0.046 0.000 0.779 276 A CB -0.124 18.891 19.000 0.025 0.000 1.022 276 A HN 0.790 nan 8.150 nan 0.000 0.492 277 T N -0.163 114.415 114.554 0.041 0.000 2.698 277 T HA 0.447 4.797 4.350 -0.001 0.000 0.295 277 T C 1.462 176.180 174.700 0.029 0.000 1.007 277 T CA 0.025 62.147 62.100 0.036 0.000 0.980 277 T CB 0.647 69.534 68.868 0.033 0.000 1.036 277 T HN 1.151 nan 8.240 nan 0.000 0.526 278 A N 0.482 123.318 122.820 0.026 0.000 1.902 278 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 278 A C 2.199 179.797 177.584 0.023 0.000 1.181 278 A CA 1.597 53.647 52.037 0.022 0.000 0.623 278 A CB -1.094 17.918 19.000 0.020 0.000 0.818 278 A HN 0.886 nan 8.150 nan 0.000 0.443 279 E N 0.463 120.677 120.200 0.024 0.000 2.085 279 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 279 E C 2.078 178.696 176.600 0.029 0.000 0.994 279 E CA 1.780 58.195 56.400 0.026 0.000 0.801 279 E CB -0.517 29.199 29.700 0.026 0.000 0.743 279 E HN 0.779 nan 8.360 nan 0.000 0.453 280 Q N 0.057 119.876 119.800 0.031 0.000 2.084 280 Q HA -0.093 4.247 4.340 -0.001 0.000 0.202 280 Q C 2.266 178.284 176.000 0.030 0.000 0.978 280 Q CA 1.331 57.155 55.803 0.035 0.000 0.844 280 Q CB -0.091 28.670 28.738 0.039 0.000 0.898 280 Q HN 0.157 nan 8.270 nan 0.000 0.426 281 V N 0.813 120.741 119.914 0.024 0.000 2.407 281 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 281 V C 2.194 178.300 176.094 0.021 0.000 1.055 281 V CA 1.797 64.108 62.300 0.017 0.000 1.049 281 V CB -0.838 30.991 31.823 0.010 0.000 0.662 281 V HN 0.400 nan 8.190 nan 0.000 0.455 282 A N 0.120 122.954 122.820 0.022 0.000 1.898 282 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 282 A C 2.272 179.874 177.584 0.030 0.000 1.181 282 A CA 2.163 54.213 52.037 0.023 0.000 0.620 282 A CB -0.448 18.565 19.000 0.021 0.000 0.819 282 A HN 0.533 nan 8.150 nan 0.000 0.442 283 K N -0.044 120.377 120.400 0.036 0.000 2.097 283 K HA 0.000 4.320 4.320 -0.001 0.000 0.205 283 K C 2.030 178.663 176.600 0.056 0.000 1.050 283 K CA 1.414 57.729 56.287 0.047 0.000 0.938 283 K CB -0.407 32.122 32.500 0.047 0.000 0.718 283 K HN 0.306 nan 8.250 nan 0.000 0.442 284 A N 1.715 124.563 122.820 0.047 0.000 1.892 284 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 284 A C 2.095 179.710 177.584 0.052 0.000 1.188 284 A CA 2.189 54.255 52.037 0.049 0.000 0.631 284 A CB -0.706 18.313 19.000 0.032 0.000 0.822 284 A HN 0.527 nan 8.150 nan 0.000 0.447 285 K N -0.756 119.667 120.400 0.038 0.000 2.097 285 K HA -0.188 4.131 4.320 -0.001 0.000 0.205 285 K C 1.164 177.786 176.600 0.037 0.000 1.050 285 K CA 1.712 58.018 56.287 0.032 0.000 0.938 285 K CB -0.241 32.271 32.500 0.020 0.000 0.718 285 K HN 0.320 nan 8.250 nan 0.000 0.442 286 D N 1.140 121.565 120.400 0.042 0.000 2.117 286 D HA -0.119 4.521 4.640 -0.001 0.000 0.198 286 D C 1.989 178.330 176.300 0.070 0.000 0.982 286 D CA 1.000 55.023 54.000 0.039 0.000 0.828 286 D CB -0.098 40.727 40.800 0.040 0.000 0.967 286 D HN 0.244 nan 8.370 nan 0.000 0.464 287 L N 0.478 121.783 121.223 0.135 0.000 2.131 287 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 287 L C 2.465 179.472 176.870 0.228 0.000 1.092 287 L CA 0.881 55.883 54.840 0.270 0.000 0.759 287 L CB -0.300 41.893 42.059 0.224 0.000 0.903 287 L HN -0.032 nan 8.230 nan 0.000 0.435 288 K N 0.619 121.091 120.400 0.120 0.000 1.985 288 K HA -0.160 4.160 4.320 -0.001 0.000 0.210 288 K C 2.158 178.790 176.600 0.054 0.000 1.047 288 K CA 1.650 57.991 56.287 0.089 0.000 0.932 288 K CB -0.271 32.261 32.500 0.054 0.000 0.716 288 K HN 0.237 nan 8.250 nan 0.000 0.439 289 A N 1.621 124.449 122.820 0.015 0.000 1.859 289 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 289 A C 2.245 179.774 177.584 -0.091 0.000 1.198 289 A CA 2.332 54.352 52.037 -0.027 0.000 0.629 289 A CB -0.598 18.381 19.000 -0.035 0.000 0.830 289 A HN 0.425 nan 8.150 nan 0.000 0.446 290 K N -2.043 118.248 120.400 -0.182 0.000 2.032 290 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 290 K C 1.307 177.556 176.600 -0.586 0.000 1.048 290 K CA 2.104 58.094 56.287 -0.493 0.000 0.927 290 K CB -0.211 31.793 32.500 -0.827 0.000 0.712 290 K HN 0.473 nan 8.250 nan 0.000 0.441 291 F N -1.011 118.957 119.950 0.030 0.000 2.712 291 F HA 0.231 4.757 4.527 -0.001 0.000 0.297 291 F C 0.805 176.629 175.800 0.040 0.000 1.114 291 F CA -0.018 58.004 58.000 0.037 0.000 1.305 291 F CB 0.615 39.640 39.000 0.042 0.000 1.086 291 F HN -0.141 nan 8.300 nan 0.000 0.599 292 L N -0.843 120.496 121.223 0.193 0.000 3.288 292 L HA 0.345 4.684 4.340 -0.001 0.000 0.293 292 L C 0.008 176.929 176.870 0.085 0.000 1.294 292 L CA 0.016 54.939 54.840 0.138 0.000 1.006 292 L CB 0.100 42.244 42.059 0.142 0.000 1.407 292 L HN -0.133 nan 8.230 nan 0.000 0.592 293 S N 0.000 115.734 115.700 0.056 0.000 2.498 293 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 293 S CA 0.000 58.221 58.200 0.034 0.000 1.107 293 S CB 0.000 63.209 63.200 0.014 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517