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 1f6k_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 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 R N 1.981 122.509 120.500 0.046 0.000 2.504 2 R HA 0.095 4.492 4.340 0.094 0.000 0.291 2 R C -0.726 175.633 176.300 0.099 0.000 0.974 2 R CA 0.613 56.749 56.100 0.061 0.000 1.077 2 R CB 0.028 30.363 30.300 0.058 0.000 0.926 2 R HN 0.705 nan 8.270 nan 0.000 0.407 3 D N 3.773 124.234 120.400 0.101 0.000 2.493 3 D HA -0.062 4.634 4.640 0.094 0.000 0.240 3 D C 0.275 176.719 176.300 0.239 0.000 1.142 3 D CA 0.434 54.517 54.000 0.137 0.000 0.872 3 D CB 0.608 41.476 40.800 0.112 0.000 1.173 3 D HN 0.595 nan 8.370 nan 0.000 0.467 4 L N 2.911 124.312 121.223 0.297 0.000 2.808 4 L HA 0.184 4.580 4.340 0.094 0.000 0.246 4 L C 1.167 178.387 176.870 0.583 0.000 1.153 4 L CA -0.254 54.866 54.840 0.467 0.000 0.956 4 L CB 0.054 42.359 42.059 0.410 0.000 1.270 4 L HN 0.137 nan 8.230 nan 0.000 0.528 5 K N 0.466 121.102 120.400 0.394 0.000 2.102 5 K HA 0.582 4.958 4.320 0.094 0.000 0.244 5 K C 0.646 177.491 176.600 0.409 0.000 1.021 5 K CA 0.418 56.884 56.287 0.300 0.000 0.913 5 K CB 0.910 33.484 32.500 0.124 0.000 1.062 5 K HN 0.082 nan 8.250 nan 0.000 0.485 6 G N 0.234 109.186 108.800 0.254 0.000 2.472 6 G HA2 -0.169 3.848 3.960 0.094 0.000 0.205 6 G HA3 -0.169 3.848 3.960 0.094 0.000 0.205 6 G C -0.983 173.998 174.900 0.134 0.000 1.270 6 G CA -0.917 44.270 45.100 0.145 0.000 0.974 6 G HN 0.384 nan 8.290 nan 0.000 0.542 7 I N 0.956 121.553 120.570 0.045 0.000 2.312 7 I HA 0.541 4.767 4.170 0.094 0.000 0.291 7 I C -0.510 175.720 176.117 0.190 0.000 1.031 7 I CA -0.214 61.093 61.300 0.012 0.000 1.293 7 I CB 0.091 37.967 38.000 -0.206 0.000 1.403 7 I HN 0.300 nan 8.210 nan 0.000 0.484 8 F N 3.398 123.454 119.950 0.176 0.000 2.482 8 F HA 0.352 4.935 4.527 0.093 0.000 0.331 8 F C 0.805 176.771 175.800 0.277 0.000 1.115 8 F CA -0.524 57.584 58.000 0.180 0.000 0.955 8 F CB 1.837 40.899 39.000 0.104 0.000 1.136 8 F HN 0.275 nan 8.300 nan 0.000 0.452 9 S N 1.934 117.827 115.700 0.322 0.000 2.565 9 S HA 0.591 5.118 4.470 0.094 0.000 0.274 9 S C -0.033 174.689 174.600 0.202 0.000 1.309 9 S CA -0.677 57.674 58.200 0.251 0.000 1.043 9 S CB 1.015 64.329 63.200 0.188 0.000 0.939 9 S HN 0.689 nan 8.310 nan 0.000 0.504 10 A N 3.483 126.362 122.820 0.099 0.000 2.437 10 A HA 0.367 4.743 4.320 0.094 0.000 0.303 10 A C -0.055 177.600 177.584 0.117 0.000 1.324 10 A CA -0.476 51.649 52.037 0.146 0.000 0.983 10 A CB -0.381 18.656 19.000 0.061 0.000 1.142 10 A HN 0.707 nan 8.150 nan 0.000 0.541 11 L N 3.640 124.948 121.223 0.143 0.000 2.559 11 L HA 0.150 4.546 4.340 0.094 0.000 0.274 11 L C -0.048 176.867 176.870 0.074 0.000 1.205 11 L CA 0.629 55.526 54.840 0.096 0.000 0.907 11 L CB -0.181 41.931 42.059 0.088 0.000 1.153 11 L HN 0.603 nan 8.230 nan 0.000 0.490 12 L N 5.336 126.593 121.223 0.058 0.000 2.399 12 L HA 0.481 4.878 4.340 0.094 0.000 0.266 12 L C -0.246 176.632 176.870 0.014 0.000 1.114 12 L CA -0.552 54.327 54.840 0.065 0.000 0.804 12 L CB 1.408 43.501 42.059 0.056 0.000 1.146 12 L HN 0.334 nan 8.230 nan 0.000 0.451 13 V N 0.946 120.858 119.914 -0.004 0.000 2.628 13 V HA 0.292 4.469 4.120 0.094 0.000 0.306 13 V C -0.089 175.793 176.094 -0.353 0.000 1.045 13 V CA -0.556 61.605 62.300 -0.231 0.000 0.905 13 V CB 1.972 33.567 31.823 -0.380 0.000 0.997 13 V HN 0.761 nan 8.190 nan 0.000 0.436 14 S N 3.953 119.430 115.700 -0.373 0.000 2.452 14 S HA 0.684 5.211 4.470 0.094 0.000 0.284 14 S C -0.954 173.397 174.600 -0.415 0.000 1.171 14 S CA -0.304 57.750 58.200 -0.245 0.000 1.064 14 S CB -0.118 63.013 63.200 -0.114 0.000 0.967 14 S HN 0.358 nan 8.310 nan 0.000 0.484 15 F N 3.474 123.485 119.950 0.103 0.000 2.507 15 F HA 0.501 5.085 4.527 0.095 0.000 0.327 15 F C 0.999 176.891 175.800 0.154 0.000 1.068 15 F CA -1.057 57.001 58.000 0.097 0.000 0.965 15 F CB 1.124 40.173 39.000 0.082 0.000 1.192 15 F HN 0.450 nan 8.300 nan 0.000 0.476 16 N N 0.808 119.657 118.700 0.249 0.000 2.347 16 N HA 0.022 4.818 4.740 0.094 0.000 0.253 16 N C 1.115 176.535 175.510 -0.151 0.000 1.274 16 N CA -0.177 52.940 53.050 0.112 0.000 0.941 16 N CB 0.539 39.051 38.487 0.042 0.000 1.200 16 N HN 0.775 nan 8.380 nan 0.000 0.514 17 E N 0.137 119.998 120.200 -0.565 0.000 2.160 17 E HA -0.220 4.187 4.350 0.094 0.000 0.195 17 E C 0.227 176.580 176.600 -0.412 0.000 0.991 17 E CA 1.278 57.083 56.400 -0.993 0.000 0.810 17 E CB 0.080 29.288 29.700 -0.819 0.000 0.742 17 E HN 0.550 nan 8.360 nan 0.000 0.466 18 D N -1.599 118.672 120.400 -0.214 0.000 2.340 18 D HA 0.036 4.732 4.640 0.094 0.000 0.220 18 D C 1.251 177.503 176.300 -0.080 0.000 1.039 18 D CA 0.834 54.761 54.000 -0.122 0.000 0.866 18 D CB 0.381 41.134 40.800 -0.077 0.000 0.913 18 D HN 0.317 nan 8.370 nan 0.000 0.523 19 G N 0.053 108.818 108.800 -0.057 0.000 2.213 19 G HA2 -0.271 3.745 3.960 0.094 0.000 0.236 19 G HA3 -0.271 3.745 3.960 0.094 0.000 0.236 19 G C 0.564 175.535 174.900 0.118 0.000 0.991 19 G CA 0.377 45.460 45.100 -0.030 0.000 0.629 19 G HN 0.769 nan 8.290 nan 0.000 0.517 20 T N -0.234 114.388 114.554 0.113 0.000 2.813 20 T HA 0.623 5.029 4.350 0.094 0.000 0.297 20 T C 0.854 175.683 174.700 0.216 0.000 1.036 20 T CA -0.313 61.871 62.100 0.140 0.000 1.044 20 T CB 1.521 70.425 68.868 0.060 0.000 0.993 20 T HN 0.510 nan 8.240 nan 0.000 0.535 21 I N 2.502 123.151 120.570 0.130 0.000 2.588 21 I HA 0.106 4.332 4.170 0.094 0.000 0.283 21 I C 0.920 177.019 176.117 -0.030 0.000 1.119 21 I CA -0.268 61.020 61.300 -0.021 0.000 1.419 21 I CB 0.292 38.253 38.000 -0.064 0.000 1.394 21 I HN 0.647 nan 8.210 nan 0.000 0.562 22 N N 5.894 124.548 118.700 -0.078 0.000 2.645 22 N HA 0.013 4.810 4.740 0.094 0.000 0.233 22 N C 0.768 176.245 175.510 -0.055 0.000 1.058 22 N CA -0.008 53.023 53.050 -0.032 0.000 0.942 22 N CB 0.575 39.063 38.487 0.002 0.000 1.210 22 N HN 0.656 nan 8.380 nan 0.000 0.512 23 E N 3.247 123.427 120.200 -0.033 0.000 2.077 23 E HA -0.241 4.165 4.350 0.094 0.000 0.193 23 E C 1.339 177.927 176.600 -0.021 0.000 0.989 23 E CA 1.139 57.521 56.400 -0.030 0.000 0.800 23 E CB 0.167 29.860 29.700 -0.011 0.000 0.746 23 E HN 0.585 nan 8.360 nan 0.000 0.452 24 K N -0.354 120.040 120.400 -0.010 0.000 2.063 24 K HA -0.133 4.243 4.320 0.094 0.000 0.208 24 K C 2.105 178.700 176.600 -0.009 0.000 1.048 24 K CA 1.531 57.816 56.287 -0.004 0.000 0.928 24 K CB -0.381 32.121 32.500 0.004 0.000 0.713 24 K HN 0.240 nan 8.250 nan 0.000 0.442 25 G N 1.426 110.216 108.800 -0.015 0.000 2.402 25 G HA2 -0.230 3.786 3.960 0.094 0.000 0.216 25 G HA3 -0.230 3.786 3.960 0.094 0.000 0.216 25 G C 1.387 176.266 174.900 -0.035 0.000 1.162 25 G CA 0.642 45.729 45.100 -0.021 0.000 0.777 25 G HN 0.293 nan 8.290 nan 0.000 0.539 26 L N 0.798 121.986 121.223 -0.058 0.000 2.012 26 L HA 0.007 4.404 4.340 0.094 0.000 0.210 26 L C 2.837 179.693 176.870 -0.024 0.000 1.073 26 L CA 1.770 56.572 54.840 -0.063 0.000 0.748 26 L CB -0.653 41.352 42.059 -0.090 0.000 0.891 26 L HN 0.149 nan 8.230 nan 0.000 0.431 27 R N -0.968 119.524 120.500 -0.013 0.000 2.091 27 R HA -0.179 4.218 4.340 0.094 0.000 0.238 27 R C 2.276 178.583 176.300 0.012 0.000 1.136 27 R CA 1.830 57.931 56.100 0.002 0.000 0.959 27 R CB -0.388 29.914 30.300 0.003 0.000 0.856 27 R HN 0.573 nan 8.270 nan 0.000 0.437 28 Q N 0.239 120.045 119.800 0.010 0.000 2.124 28 Q HA -0.133 4.263 4.340 0.094 0.000 0.202 28 Q C 2.125 178.151 176.000 0.045 0.000 0.977 28 Q CA 1.239 57.057 55.803 0.024 0.000 0.850 28 Q CB -0.064 28.680 28.738 0.010 0.000 0.901 28 Q HN 0.410 nan 8.270 nan 0.000 0.429 29 I N 0.241 120.826 120.570 0.025 0.000 2.252 29 I HA -0.279 3.948 4.170 0.094 0.000 0.245 29 I C 2.087 178.253 176.117 0.081 0.000 1.102 29 I CA 1.052 62.379 61.300 0.046 0.000 1.385 29 I CB -0.205 37.803 38.000 0.014 0.000 1.064 29 I HN 0.194 nan 8.210 nan 0.000 0.414 30 I N 0.217 120.817 120.570 0.049 0.000 2.179 30 I HA -0.269 3.957 4.170 0.094 0.000 0.242 30 I C 2.744 178.887 176.117 0.043 0.000 1.088 30 I CA 1.222 62.548 61.300 0.043 0.000 1.357 30 I CB -0.413 37.602 38.000 0.025 0.000 1.051 30 I HN 0.151 nan 8.210 nan 0.000 0.409 31 R N -0.204 120.323 120.500 0.046 0.000 2.081 31 R HA -0.227 4.169 4.340 0.094 0.000 0.235 31 R C 2.294 178.625 176.300 0.052 0.000 1.131 31 R CA 1.732 57.854 56.100 0.037 0.000 0.960 31 R CB -0.956 29.366 30.300 0.037 0.000 0.856 31 R HN 0.478 nan 8.270 nan 0.000 0.436 32 H N 1.265 120.337 119.070 0.002 0.000 2.352 32 H HA -0.034 4.578 4.556 0.094 0.000 0.299 32 H C 1.865 177.199 175.328 0.010 0.000 1.097 32 H CA 1.842 57.894 56.048 0.007 0.000 1.311 32 H CB -0.035 29.734 29.762 0.012 0.000 1.377 32 H HN 0.127 nan 8.280 nan 0.000 0.504 33 N N 0.002 118.734 118.700 0.054 0.000 2.120 33 N HA -0.129 4.667 4.740 0.094 0.000 0.188 33 N C 2.031 177.505 175.510 -0.060 0.000 1.024 33 N CA 1.637 54.688 53.050 0.001 0.000 0.852 33 N CB 0.009 38.531 38.487 0.058 0.000 1.003 33 N HN 0.440 nan 8.380 nan 0.000 0.424 34 I N 1.043 121.584 120.570 -0.048 0.000 2.235 34 I HA -0.181 4.045 4.170 0.094 0.000 0.241 34 I C 1.385 177.456 176.117 -0.076 0.000 1.085 34 I CA 1.035 62.298 61.300 -0.062 0.000 1.378 34 I CB -0.127 37.845 38.000 -0.047 0.000 1.076 34 I HN -0.072 nan 8.210 nan 0.000 0.415 35 D N 0.544 120.898 120.400 -0.077 0.000 2.194 35 D HA -0.072 4.624 4.640 0.094 0.000 0.204 35 D C 2.055 178.288 176.300 -0.112 0.000 0.964 35 D CA 0.953 54.907 54.000 -0.076 0.000 0.846 35 D CB 0.064 40.835 40.800 -0.049 0.000 0.962 35 D HN 0.221 nan 8.370 nan 0.000 0.490 36 K N -0.343 119.936 120.400 -0.202 0.000 2.306 36 K HA 0.222 4.598 4.320 0.094 0.000 0.200 36 K C 1.775 178.237 176.600 -0.231 0.000 1.083 36 K CA 0.177 56.312 56.287 -0.252 0.000 0.959 36 K CB -0.030 32.203 32.500 -0.445 0.000 0.994 36 K HN 0.062 nan 8.250 nan 0.000 0.492 37 M N 1.507 120.949 119.600 -0.264 0.000 2.562 37 M HA 0.051 4.587 4.480 0.094 0.000 0.257 37 M C -0.202 176.042 176.300 -0.093 0.000 1.099 37 M CA 0.658 55.875 55.300 -0.139 0.000 1.099 37 M CB -0.543 32.013 32.600 -0.073 0.000 1.427 37 M HN 0.046 nan 8.290 nan 0.000 0.489 38 K N 0.484 120.826 120.400 -0.098 0.000 3.035 38 K HA -0.118 4.258 4.320 0.094 0.000 0.262 38 K C -0.025 176.524 176.600 -0.085 0.000 1.024 38 K CA 0.489 56.728 56.287 -0.081 0.000 0.748 38 K CB -2.943 29.518 32.500 -0.066 0.000 1.247 38 K HN 0.478 nan 8.250 nan 0.000 0.482 39 V N -2.042 117.818 119.914 -0.091 0.000 2.963 39 V HA 0.107 4.283 4.120 0.094 0.000 0.306 39 V C 1.532 177.520 176.094 -0.177 0.000 1.077 39 V CA -0.021 62.209 62.300 -0.117 0.000 1.124 39 V CB 0.986 32.756 31.823 -0.089 0.000 0.987 39 V HN 0.142 nan 8.190 nan 0.000 0.487 40 D N 2.486 122.739 120.400 -0.244 0.000 2.234 40 D HA 0.229 4.926 4.640 0.094 0.000 0.205 40 D C 0.773 176.732 176.300 -0.568 0.000 0.962 40 D CA 1.801 55.624 54.000 -0.296 0.000 0.855 40 D CB 0.622 41.319 40.800 -0.171 0.000 0.951 40 D HN 0.978 nan 8.370 nan 0.000 0.500 41 G N -0.653 107.583 108.800 -0.938 0.000 2.488 41 G HA2 0.532 4.549 3.960 0.094 0.000 0.301 41 G HA3 0.532 4.549 3.960 0.094 0.000 0.301 41 G C -1.903 172.650 174.900 -0.577 0.000 1.339 41 G CA -0.739 43.768 45.100 -0.988 0.000 0.803 41 G HN 0.023 nan 8.290 nan 0.000 0.482 42 L N -0.098 121.061 121.223 -0.106 0.000 2.381 42 L HA 0.507 4.904 4.340 0.094 0.000 0.268 42 L C -1.465 175.663 176.870 0.431 0.000 0.997 42 L CA -1.002 53.947 54.840 0.180 0.000 0.818 42 L CB 2.633 44.763 42.059 0.118 0.000 1.310 42 L HN 0.620 nan 8.230 nan 0.000 0.416 43 Y N 3.046 123.500 120.300 0.257 0.000 2.417 43 Y HA 0.548 5.153 4.550 0.093 0.000 0.336 43 Y C -0.733 175.240 175.900 0.123 0.000 0.961 43 Y CA -0.635 57.556 58.100 0.152 0.000 1.215 43 Y CB 1.142 39.616 38.460 0.024 0.000 1.120 43 Y HN 0.189 nan 8.280 nan 0.000 0.499 44 V N 5.383 125.268 119.914 -0.048 0.000 2.435 44 V HA 0.604 4.780 4.120 0.094 0.000 0.290 44 V C 0.661 176.701 176.094 -0.089 0.000 1.030 44 V CA -0.080 62.234 62.300 0.023 0.000 0.881 44 V CB 1.104 33.082 31.823 0.258 0.000 0.983 44 V HN 1.012 nan 8.190 nan 0.000 0.445 45 G N 3.277 111.985 108.800 -0.153 0.000 2.131 45 G HA2 -0.113 3.904 3.960 0.094 0.000 0.223 45 G HA3 -0.113 3.904 3.960 0.094 0.000 0.223 45 G C 0.429 175.242 174.900 -0.146 0.000 0.990 45 G CA -0.036 44.921 45.100 -0.237 0.000 0.671 45 G HN 1.297 nan 8.290 nan 0.000 0.521 46 G N -0.480 108.301 108.800 -0.032 0.000 2.525 46 G HA2 0.564 4.581 3.960 0.094 0.000 0.287 46 G HA3 0.564 4.581 3.960 0.094 0.000 0.287 46 G C 1.277 176.371 174.900 0.323 0.000 1.350 46 G CA 0.901 46.126 45.100 0.208 0.000 1.039 46 G HN 0.609 nan 8.290 nan 0.000 0.513 47 S N -0.752 115.289 115.700 0.568 0.000 2.370 47 S HA -0.159 4.367 4.470 0.094 0.000 0.226 47 S C 2.526 177.401 174.600 0.458 0.000 1.033 47 S CA 1.976 60.518 58.200 0.569 0.000 1.011 47 S CB -0.477 63.044 63.200 0.537 0.000 0.852 47 S HN 0.618 nan 8.310 nan 0.000 0.457 48 T N 1.318 116.085 114.554 0.355 0.000 2.881 48 T HA -0.045 4.362 4.350 0.094 0.000 0.270 48 T C 1.784 176.672 174.700 0.314 0.000 1.068 48 T CA 1.229 63.493 62.100 0.273 0.000 1.131 48 T CB -0.498 68.422 68.868 0.086 0.000 0.871 48 T HN 0.560 nan 8.240 nan 0.000 0.479 49 G N 0.306 109.249 108.800 0.238 0.000 2.920 49 G HA2 0.113 4.129 3.960 0.094 0.000 0.208 49 G HA3 0.113 4.129 3.960 0.094 0.000 0.208 49 G C 0.286 175.332 174.900 0.244 0.000 1.159 49 G CA -0.018 45.190 45.100 0.180 0.000 0.784 49 G HN 0.585 nan 8.290 nan 0.000 0.535 50 E N -0.776 119.593 120.200 0.281 0.000 3.070 50 E HA -0.260 4.147 4.350 0.094 0.000 0.285 50 E C 1.455 178.109 176.600 0.091 0.000 0.972 50 E CA 0.449 56.964 56.400 0.193 0.000 0.915 50 E CB -1.403 28.409 29.700 0.188 0.000 1.466 50 E HN 0.586 nan 8.360 nan 0.000 0.432 51 N N 0.259 118.952 118.700 -0.012 0.000 2.061 51 N HA -0.197 4.600 4.740 0.094 0.000 0.193 51 N C 1.346 176.671 175.510 -0.309 0.000 1.030 51 N CA 1.851 54.743 53.050 -0.263 0.000 0.856 51 N CB -0.191 37.963 38.487 -0.556 0.000 1.023 51 N HN 0.247 nan 8.380 nan 0.000 0.424 52 F N 0.628 120.634 119.950 0.093 0.000 2.641 52 F HA 0.088 4.609 4.527 -0.009 0.000 0.298 52 F C 2.050 177.881 175.800 0.051 0.000 1.146 52 F CA 0.545 58.607 58.000 0.103 0.000 1.464 52 F CB -0.155 38.924 39.000 0.132 0.000 1.101 52 F HN 0.045 nan 8.300 nan 0.000 0.585 53 M N -0.354 119.303 119.600 0.095 0.000 2.428 53 M HA 0.188 4.725 4.480 0.094 0.000 0.239 53 M C -0.004 176.278 176.300 -0.029 0.000 1.121 53 M CA 0.317 55.624 55.300 0.011 0.000 1.019 53 M CB 0.190 32.749 32.600 -0.068 0.000 1.485 53 M HN -0.049 nan 8.290 nan 0.000 0.484 54 L N -0.742 120.469 121.223 -0.020 0.000 2.332 54 L HA 0.500 4.896 4.340 0.094 0.000 0.269 54 L C 0.724 177.583 176.870 -0.019 0.000 1.016 54 L CA -0.914 53.910 54.840 -0.025 0.000 0.809 54 L CB 1.622 43.671 42.059 -0.016 0.000 1.280 54 L HN 0.084 nan 8.230 nan 0.000 0.447 55 S N -1.348 114.341 115.700 -0.019 0.000 2.645 55 S HA 0.165 4.692 4.470 0.094 0.000 0.266 55 S C 0.883 175.464 174.600 -0.031 0.000 1.258 55 S CA -0.358 57.830 58.200 -0.020 0.000 0.990 55 S CB 1.305 64.493 63.200 -0.020 0.000 0.967 55 S HN 0.625 nan 8.310 nan 0.000 0.556 56 T N 1.193 115.730 114.554 -0.028 0.000 2.746 56 T HA -0.070 4.336 4.350 0.094 0.000 0.267 56 T C 1.601 176.265 174.700 -0.060 0.000 1.039 56 T CA 1.409 63.487 62.100 -0.035 0.000 1.142 56 T CB -0.394 68.457 68.868 -0.028 0.000 0.866 56 T HN 0.615 nan 8.240 nan 0.000 0.444 57 E N 1.208 121.371 120.200 -0.061 0.000 2.106 57 E HA -0.091 4.315 4.350 0.094 0.000 0.192 57 E C 2.239 178.801 176.600 -0.063 0.000 0.984 57 E CA 0.899 57.253 56.400 -0.077 0.000 0.806 57 E CB -0.155 29.509 29.700 -0.059 0.000 0.750 57 E HN 0.634 nan 8.360 nan 0.000 0.458 58 E N 0.727 120.901 120.200 -0.044 0.000 2.072 58 E HA -0.146 4.261 4.350 0.094 0.000 0.191 58 E C 2.045 178.596 176.600 -0.081 0.000 0.985 58 E CA 0.921 57.302 56.400 -0.032 0.000 0.801 58 E CB 0.007 29.711 29.700 0.008 0.000 0.750 58 E HN 0.157 nan 8.360 nan 0.000 0.452 59 K N 0.952 121.281 120.400 -0.119 0.000 2.057 59 K HA -0.141 4.236 4.320 0.094 0.000 0.207 59 K C 2.065 178.522 176.600 -0.239 0.000 1.049 59 K CA 1.114 57.247 56.287 -0.256 0.000 0.931 59 K CB -0.042 32.336 32.500 -0.204 0.000 0.714 59 K HN -0.020 nan 8.250 nan 0.000 0.440 60 K N 0.996 121.364 120.400 -0.054 0.000 2.057 60 K HA -0.195 4.182 4.320 0.094 0.000 0.207 60 K C 2.187 178.875 176.600 0.147 0.000 1.049 60 K CA 1.347 57.674 56.287 0.067 0.000 0.931 60 K CB -0.015 32.283 32.500 -0.337 0.000 0.714 60 K HN 0.231 nan 8.250 nan 0.000 0.440 61 E N 1.129 121.342 120.200 0.022 0.000 2.077 61 E HA -0.196 4.210 4.350 0.094 0.000 0.193 61 E C 1.942 178.566 176.600 0.042 0.000 0.989 61 E CA 1.053 57.481 56.400 0.048 0.000 0.800 61 E CB -0.009 29.694 29.700 0.005 0.000 0.746 61 E HN 0.245 nan 8.360 nan 0.000 0.452 62 I N 0.246 120.779 120.570 -0.062 0.000 2.226 62 I HA -0.249 3.978 4.170 0.094 0.000 0.245 62 I C 1.923 178.036 176.117 -0.007 0.000 1.100 62 I CA 0.774 62.008 61.300 -0.110 0.000 1.374 62 I CB -0.225 37.624 38.000 -0.251 0.000 1.057 62 I HN 0.126 nan 8.210 nan 0.000 0.413 63 F N 0.756 120.767 119.950 0.102 0.000 2.134 63 F HA -0.188 4.393 4.527 0.090 0.000 0.299 63 F C 2.688 178.635 175.800 0.245 0.000 1.097 63 F CA 1.390 59.483 58.000 0.155 0.000 1.264 63 F CB -0.851 38.185 39.000 0.061 0.000 1.001 63 F HN -0.045 nan 8.300 nan 0.000 0.479 64 R N 0.674 121.417 120.500 0.404 0.000 2.070 64 R HA -0.157 4.240 4.340 0.094 0.000 0.233 64 R C 2.284 178.683 176.300 0.165 0.000 1.137 64 R CA 1.807 58.066 56.100 0.264 0.000 0.945 64 R CB -0.555 29.904 30.300 0.265 0.000 0.845 64 R HN 0.257 nan 8.270 nan 0.000 0.430 65 I N 0.748 121.397 120.570 0.130 0.000 2.179 65 I HA -0.263 3.964 4.170 0.094 0.000 0.242 65 I C 2.611 178.773 176.117 0.075 0.000 1.088 65 I CA 1.394 62.738 61.300 0.074 0.000 1.357 65 I CB -0.416 37.605 38.000 0.036 0.000 1.051 65 I HN 0.316 nan 8.210 nan 0.000 0.409 66 A N 0.689 123.581 122.820 0.120 0.000 1.902 66 A HA -0.265 4.112 4.320 0.094 0.000 0.217 66 A C 2.276 179.895 177.584 0.058 0.000 1.181 66 A CA 2.097 54.203 52.037 0.115 0.000 0.623 66 A CB -0.441 18.681 19.000 0.204 0.000 0.818 66 A HN 0.279 nan 8.150 nan 0.000 0.443 67 K N 0.378 120.813 120.400 0.059 0.000 2.103 67 K HA -0.130 4.247 4.320 0.094 0.000 0.204 67 K C 1.553 178.114 176.600 -0.065 0.000 1.052 67 K CA 1.848 58.065 56.287 -0.116 0.000 0.945 67 K CB -0.474 31.913 32.500 -0.190 0.000 0.722 67 K HN 0.421 nan 8.250 nan 0.000 0.443 68 D N -0.195 120.201 120.400 -0.007 0.000 2.144 68 D HA -0.158 4.539 4.640 0.094 0.000 0.200 68 D C 1.715 178.007 176.300 -0.014 0.000 0.978 68 D CA 1.091 55.086 54.000 -0.009 0.000 0.833 68 D CB 0.036 40.845 40.800 0.015 0.000 0.961 68 D HN 0.318 nan 8.370 nan 0.000 0.470 69 E N -0.293 119.904 120.200 -0.006 0.000 2.076 69 E HA 0.104 4.510 4.350 0.094 0.000 0.190 69 E C 1.811 178.398 176.600 -0.022 0.000 0.979 69 E CA 1.256 57.651 56.400 -0.008 0.000 0.807 69 E CB -0.443 29.259 29.700 0.003 0.000 0.761 69 E HN 0.247 nan 8.360 nan 0.000 0.454 70 A N 0.339 123.138 122.820 -0.035 0.000 2.016 70 A HA -0.012 4.364 4.320 0.094 0.000 0.217 70 A C 1.051 178.595 177.584 -0.067 0.000 1.162 70 A CA 1.200 53.207 52.037 -0.052 0.000 0.662 70 A CB -0.235 18.726 19.000 -0.065 0.000 0.812 70 A HN 0.255 nan 8.150 nan 0.000 0.450 71 K N -1.332 119.022 120.400 -0.077 0.000 1.699 71 K HA -0.270 4.106 4.320 0.094 0.000 0.127 71 K C 0.164 176.706 176.600 -0.096 0.000 1.157 71 K CA 1.906 58.145 56.287 -0.080 0.000 0.341 71 K CB -1.228 31.240 32.500 -0.054 0.000 0.645 71 K HN 0.662 nan 8.250 nan 0.000 0.848 72 D N 0.318 120.673 120.400 -0.074 0.000 2.501 72 D HA 0.065 4.761 4.640 0.094 0.000 0.224 72 D C 1.309 177.573 176.300 -0.059 0.000 1.202 72 D CA 0.160 54.117 54.000 -0.071 0.000 0.829 72 D CB 0.301 41.067 40.800 -0.056 0.000 1.023 72 D HN 0.469 nan 8.370 nan 0.000 0.499 73 Q N 0.443 120.207 119.800 -0.060 0.000 2.167 73 Q HA 0.017 4.414 4.340 0.094 0.000 0.202 73 Q C 0.665 176.627 176.000 -0.063 0.000 0.970 73 Q CA 1.005 56.776 55.803 -0.054 0.000 0.855 73 Q CB 0.110 28.817 28.738 -0.051 0.000 0.911 73 Q HN 0.629 nan 8.270 nan 0.000 0.438 74 I N -4.273 116.249 120.570 -0.079 0.000 3.239 74 I HA 0.710 4.936 4.170 0.094 0.000 0.314 74 I C -0.765 175.297 176.117 -0.092 0.000 1.126 74 I CA -1.530 59.709 61.300 -0.103 0.000 0.973 74 I CB 1.571 39.486 38.000 -0.140 0.000 1.252 74 I HN -0.194 nan 8.210 nan 0.000 0.463 75 A N 2.812 125.571 122.820 -0.102 0.000 2.371 75 A HA 0.770 5.147 4.320 0.094 0.000 0.257 75 A C -0.576 177.033 177.584 0.042 0.000 1.089 75 A CA -0.255 51.790 52.037 0.013 0.000 0.794 75 A CB 0.313 19.419 19.000 0.176 0.000 1.029 75 A HN 0.660 nan 8.150 nan 0.000 0.488 76 L N 2.237 123.530 121.223 0.116 0.000 2.438 76 L HA 0.487 4.883 4.340 0.094 0.000 0.270 76 L C -1.017 176.031 176.870 0.297 0.000 0.972 76 L CA -0.132 54.804 54.840 0.160 0.000 0.831 76 L CB 1.799 43.770 42.059 -0.147 0.000 1.273 76 L HN 0.608 nan 8.230 nan 0.000 0.405 77 I N 2.459 123.233 120.570 0.340 0.000 2.441 77 I HA 0.621 4.847 4.170 0.094 0.000 0.295 77 I C 0.061 176.193 176.117 0.025 0.000 0.994 77 I CA -0.448 60.950 61.300 0.164 0.000 1.144 77 I CB 2.161 40.194 38.000 0.056 0.000 1.314 77 I HN 0.631 nan 8.210 nan 0.000 0.445 78 A N 5.808 128.530 122.820 -0.165 0.000 2.258 78 A HA 0.440 4.817 4.320 0.094 0.000 0.316 78 A C -0.545 176.855 177.584 -0.306 0.000 1.279 78 A CA -0.519 51.268 52.037 -0.417 0.000 0.876 78 A CB 1.014 19.355 19.000 -1.100 0.000 1.170 78 A HN 0.619 nan 8.150 nan 0.000 0.520 79 Q N 2.250 121.892 119.800 -0.264 0.000 2.314 79 Q HA 0.351 4.747 4.340 0.094 0.000 0.257 79 Q C 0.262 176.318 176.000 0.094 0.000 0.975 79 Q CA 0.150 55.869 55.803 -0.140 0.000 0.933 79 Q CB 1.282 29.869 28.738 -0.252 0.000 1.195 79 Q HN 1.039 nan 8.270 nan 0.000 0.426 80 V N 1.611 121.588 119.914 0.104 0.000 3.346 80 V HA 0.494 4.670 4.120 0.094 0.000 0.309 80 V C 0.739 176.931 176.094 0.163 0.000 1.457 80 V CA 0.118 62.489 62.300 0.118 0.000 1.069 80 V CB 0.334 32.152 31.823 -0.008 0.000 0.944 80 V HN 0.557 nan 8.190 nan 0.000 0.449 81 G N 0.536 109.508 108.800 0.286 0.000 2.491 81 G HA2 0.454 4.471 3.960 0.094 0.000 0.242 81 G HA3 0.454 4.471 3.960 0.094 0.000 0.242 81 G C -0.296 174.917 174.900 0.522 0.000 1.266 81 G CA 0.853 46.206 45.100 0.422 0.000 0.844 81 G HN 0.831 nan 8.290 nan 0.000 0.571 82 S N -0.336 115.646 115.700 0.471 0.000 2.636 82 S HA 0.292 4.819 4.470 0.094 0.000 0.268 82 S C 0.706 175.385 174.600 0.132 0.000 1.159 82 S CA -0.207 58.221 58.200 0.379 0.000 0.815 82 S CB 1.202 64.546 63.200 0.240 0.000 1.130 82 S HN 0.503 nan 8.310 nan 0.000 0.471 83 V N 2.087 121.929 119.914 -0.120 0.000 2.951 83 V HA 0.166 4.342 4.120 0.094 0.000 0.255 83 V C 0.912 176.999 176.094 -0.011 0.000 1.088 83 V CA 1.024 63.198 62.300 -0.209 0.000 1.109 83 V CB -0.749 30.874 31.823 -0.333 0.000 0.724 83 V HN 0.726 nan 8.190 nan 0.000 0.471 84 N N 1.323 120.043 118.700 0.033 0.000 2.437 84 N HA 0.098 4.895 4.740 0.094 0.000 0.243 84 N C 0.550 176.098 175.510 0.063 0.000 1.041 84 N CA -0.266 52.813 53.050 0.049 0.000 0.940 84 N CB 1.378 39.888 38.487 0.038 0.000 1.133 84 N HN 0.127 nan 8.380 nan 0.000 0.506 85 L N 4.995 126.254 121.223 0.061 0.000 2.131 85 L HA 0.002 4.398 4.340 0.094 0.000 0.210 85 L C 1.727 178.585 176.870 -0.021 0.000 1.092 85 L CA 1.759 56.616 54.840 0.028 0.000 0.759 85 L CB -0.242 41.843 42.059 0.043 0.000 0.903 85 L HN 0.523 nan 8.230 nan 0.000 0.435 86 K N -0.478 119.921 120.400 -0.001 0.000 2.097 86 K HA -0.221 4.155 4.320 0.094 0.000 0.206 86 K C 2.043 178.638 176.600 -0.009 0.000 1.049 86 K CA 1.627 57.909 56.287 -0.009 0.000 0.933 86 K CB -0.160 32.339 32.500 -0.001 0.000 0.717 86 K HN 0.514 nan 8.250 nan 0.000 0.442 87 E N 0.851 121.055 120.200 0.007 0.000 2.072 87 E HA -0.174 4.233 4.350 0.094 0.000 0.191 87 E C 1.977 178.584 176.600 0.013 0.000 0.985 87 E CA 0.949 57.358 56.400 0.015 0.000 0.801 87 E CB -0.012 29.709 29.700 0.034 0.000 0.750 87 E HN 0.284 nan 8.360 nan 0.000 0.452 88 A N 0.572 123.394 122.820 0.004 0.000 1.908 88 A HA -0.145 4.231 4.320 0.094 0.000 0.218 88 A C 2.387 179.929 177.584 -0.070 0.000 1.181 88 A CA 1.463 53.482 52.037 -0.030 0.000 0.627 88 A CB -0.636 18.301 19.000 -0.105 0.000 0.818 88 A HN 0.234 nan 8.150 nan 0.000 0.445 89 V N -0.051 119.814 119.914 -0.082 0.000 2.358 89 V HA -0.244 3.932 4.120 0.094 0.000 0.246 89 V C 2.516 178.587 176.094 -0.038 0.000 1.047 89 V CA 2.213 64.467 62.300 -0.077 0.000 1.035 89 V CB -0.626 31.152 31.823 -0.075 0.000 0.658 89 V HN 0.790 nan 8.190 nan 0.000 0.452 90 E N 0.143 120.332 120.200 -0.018 0.000 2.051 90 E HA -0.224 4.183 4.350 0.094 0.000 0.192 90 E C 2.223 178.840 176.600 0.029 0.000 0.991 90 E CA 1.481 57.882 56.400 0.002 0.000 0.799 90 E CB -0.125 29.573 29.700 -0.004 0.000 0.748 90 E HN 0.569 nan 8.360 nan 0.000 0.449 91 L N -0.012 121.230 121.223 0.032 0.000 2.093 91 L HA -0.053 4.343 4.340 0.094 0.000 0.208 91 L C 2.635 179.483 176.870 -0.036 0.000 1.085 91 L CA 1.057 55.940 54.840 0.071 0.000 0.755 91 L CB -0.522 41.613 42.059 0.127 0.000 0.904 91 L HN 0.290 nan 8.230 nan 0.000 0.435 92 G N -0.043 108.715 108.800 -0.070 0.000 2.408 92 G HA2 -0.218 3.799 3.960 0.094 0.000 0.217 92 G HA3 -0.218 3.799 3.960 0.094 0.000 0.217 92 G C 1.694 176.536 174.900 -0.097 0.000 1.150 92 G CA 0.447 45.472 45.100 -0.126 0.000 0.776 92 G HN 0.278 nan 8.290 nan 0.000 0.542 93 K N -0.851 119.528 120.400 -0.036 0.000 2.057 93 K HA -0.087 4.289 4.320 0.094 0.000 0.207 93 K C 2.187 178.797 176.600 0.017 0.000 1.049 93 K CA 1.166 57.447 56.287 -0.009 0.000 0.931 93 K CB -0.323 32.186 32.500 0.016 0.000 0.714 93 K HN 0.358 nan 8.250 nan 0.000 0.440 94 Y N 1.354 121.603 120.300 -0.085 0.000 2.145 94 Y HA -0.217 4.391 4.550 0.095 0.000 0.286 94 Y C 2.199 178.026 175.900 -0.122 0.000 1.145 94 Y CA 1.355 59.415 58.100 -0.067 0.000 1.148 94 Y CB -0.451 37.994 38.460 -0.025 0.000 0.981 94 Y HN 0.041 nan 8.280 nan 0.000 0.507 95 A N -1.063 121.573 122.820 -0.308 0.000 1.933 95 A HA -0.165 4.211 4.320 0.094 0.000 0.218 95 A C 2.227 179.688 177.584 -0.205 0.000 1.175 95 A CA 2.165 53.883 52.037 -0.533 0.000 0.628 95 A CB -1.246 17.145 19.000 -1.015 0.000 0.814 95 A HN 0.500 nan 8.150 nan 0.000 0.444 96 T N 0.096 114.555 114.554 -0.158 0.000 2.708 96 T HA -0.137 4.270 4.350 0.094 0.000 0.266 96 T C 1.735 176.389 174.700 -0.077 0.000 1.037 96 T CA 1.662 63.714 62.100 -0.080 0.000 1.146 96 T CB -0.277 68.552 68.868 -0.065 0.000 0.865 96 T HN 0.673 nan 8.240 nan 0.000 0.435 97 E N 0.828 120.963 120.200 -0.107 0.000 2.118 97 E HA -0.051 4.355 4.350 0.094 0.000 0.195 97 E C 2.065 178.582 176.600 -0.138 0.000 0.992 97 E CA 0.798 57.134 56.400 -0.107 0.000 0.804 97 E CB -0.285 29.356 29.700 -0.099 0.000 0.741 97 E HN 0.422 nan 8.360 nan 0.000 0.458 98 L N -0.673 120.430 121.223 -0.200 0.000 2.376 98 L HA 0.005 4.401 4.340 0.094 0.000 0.219 98 L C 1.504 178.317 176.870 -0.096 0.000 1.133 98 L CA 0.703 55.450 54.840 -0.155 0.000 0.816 98 L CB -0.086 41.895 42.059 -0.130 0.000 0.933 98 L HN 0.386 nan 8.230 nan 0.000 0.449 99 G N -2.026 106.738 108.800 -0.059 0.000 2.148 99 G HA2 -0.272 3.745 3.960 0.094 0.000 0.203 99 G HA3 -0.272 3.745 3.960 0.094 0.000 0.203 99 G C -0.007 174.836 174.900 -0.094 0.000 0.993 99 G CA -0.671 44.382 45.100 -0.079 0.000 0.661 99 G HN 0.134 nan 8.290 nan 0.000 0.518 100 Y N 1.534 121.757 120.300 -0.128 0.000 2.805 100 Y HA 0.137 4.748 4.550 0.102 0.000 0.337 100 Y C 1.778 177.636 175.900 -0.069 0.000 1.252 100 Y CA 0.953 58.988 58.100 -0.108 0.000 1.515 100 Y CB 0.533 38.883 38.460 -0.183 0.000 1.305 100 Y HN 0.138 nan 8.280 nan 0.000 0.600 101 D N 0.609 121.054 120.400 0.076 0.000 2.234 101 D HA -0.050 4.646 4.640 0.094 0.000 0.205 101 D C 0.118 176.457 176.300 0.065 0.000 0.962 101 D CA 1.033 55.069 54.000 0.060 0.000 0.855 101 D CB 0.238 41.085 40.800 0.079 0.000 0.951 101 D HN 0.353 nan 8.370 nan 0.000 0.500 102 C N 0.029 119.373 119.300 0.075 0.000 3.285 102 C HA 0.489 5.005 4.460 0.094 0.000 0.325 102 C C -1.225 173.762 174.990 -0.005 0.000 1.304 102 C CA -0.925 58.113 59.018 0.033 0.000 1.319 102 C CB 0.503 28.260 27.740 0.029 0.000 1.640 102 C HN 0.036 nan 8.230 nan 0.000 0.477 103 L N 2.464 123.673 121.223 -0.024 0.000 2.365 103 L HA 0.813 5.209 4.340 0.094 0.000 0.267 103 L C 0.201 177.069 176.870 -0.003 0.000 1.033 103 L CA -0.100 54.705 54.840 -0.059 0.000 0.802 103 L CB 1.705 43.729 42.059 -0.058 0.000 1.267 103 L HN 0.720 nan 8.230 nan 0.000 0.457 104 S N -0.018 115.693 115.700 0.019 0.000 2.556 104 S HA 0.879 5.405 4.470 0.094 0.000 0.271 104 S C -1.637 173.119 174.600 0.260 0.000 1.135 104 S CA -0.353 57.938 58.200 0.150 0.000 0.858 104 S CB 1.979 65.278 63.200 0.165 0.000 1.114 104 S HN 0.770 nan 8.310 nan 0.000 0.468 105 A N 2.382 125.482 122.820 0.467 0.000 2.488 105 A HA 0.661 5.037 4.320 0.094 0.000 0.295 105 A C -0.528 177.469 177.584 0.687 0.000 1.045 105 A CA -0.517 51.836 52.037 0.528 0.000 0.703 105 A CB 1.234 20.458 19.000 0.373 0.000 1.271 105 A HN 1.149 nan 8.150 nan 0.000 0.400 106 V N 2.745 123.043 119.914 0.641 0.000 2.872 106 V HA 0.371 4.547 4.120 0.094 0.000 0.307 106 V C 1.095 177.348 176.094 0.266 0.000 1.072 106 V CA 0.903 63.415 62.300 0.353 0.000 1.148 106 V CB 1.083 33.011 31.823 0.174 0.000 0.954 106 V HN 1.343 nan 8.190 nan 0.000 0.490 107 T N 6.520 121.158 114.554 0.140 0.000 2.934 107 T HA 0.200 4.607 4.350 0.094 0.000 0.306 107 T C -2.462 172.130 174.700 -0.179 0.000 1.042 107 T CA -1.030 61.047 62.100 -0.038 0.000 1.145 107 T CB 0.494 69.385 68.868 0.038 0.000 0.982 107 T HN 0.702 nan 8.240 nan 0.000 0.544 108 P HA 0.141 nan 4.420 nan 0.000 0.262 108 P C -0.445 176.847 177.300 -0.012 0.000 1.182 108 P CA -0.094 62.632 63.100 -0.624 0.000 0.761 108 P CB 0.032 30.878 31.700 -1.424 0.000 0.795 109 F N 1.829 121.813 119.950 0.057 0.000 2.790 109 F HA 0.589 5.160 4.527 0.074 0.000 0.386 109 F C 1.421 177.371 175.800 0.250 0.000 1.206 109 F CA -1.282 56.791 58.000 0.122 0.000 1.109 109 F CB -0.317 38.656 39.000 -0.046 0.000 1.469 109 F HN 0.405 nan 8.300 nan 0.000 0.513 110 Y N -0.989 119.403 120.300 0.154 0.000 2.765 110 Y HA -0.384 4.254 4.550 0.147 0.000 0.475 110 Y C -0.272 175.471 175.900 -0.261 0.000 1.140 110 Y CA 1.306 59.339 58.100 -0.113 0.000 2.801 110 Y CB -1.883 36.390 38.460 -0.311 0.000 1.100 110 Y HN 0.561 nan 8.280 nan 0.000 0.598 111 Y N 2.893 123.116 120.300 -0.128 0.000 2.426 111 Y HA 0.298 4.900 4.550 0.085 0.000 0.344 111 Y C 0.703 176.276 175.900 -0.546 0.000 1.256 111 Y CA 0.079 57.882 58.100 -0.495 0.000 1.451 111 Y CB 0.300 38.247 38.460 -0.855 0.000 1.342 111 Y HN -0.024 nan 8.280 nan 0.000 0.600 112 K N 3.627 123.840 120.400 -0.311 0.000 2.222 112 K HA 0.181 4.558 4.320 0.094 0.000 0.243 112 K C -1.172 175.301 176.600 -0.213 0.000 1.160 112 K CA -0.223 55.947 56.287 -0.195 0.000 1.090 112 K CB -0.866 31.556 32.500 -0.130 0.000 1.694 112 K HN 0.389 nan 8.250 nan 0.000 0.361 113 F N 0.954 120.902 119.950 -0.003 0.000 2.518 113 F HA -0.032 4.539 4.527 0.073 0.000 0.359 113 F C 1.729 177.515 175.800 -0.023 0.000 1.118 113 F CA 0.032 58.011 58.000 -0.035 0.000 1.287 113 F CB 0.302 39.252 39.000 -0.083 0.000 1.132 113 F HN 0.254 nan 8.300 nan 0.000 0.587 114 S N 3.026 118.824 115.700 0.164 0.000 2.614 114 S HA 0.123 4.649 4.470 0.094 0.000 0.265 114 S C 0.871 175.544 174.600 0.121 0.000 1.303 114 S CA -0.660 57.611 58.200 0.118 0.000 1.000 114 S CB 0.398 63.645 63.200 0.078 0.000 0.935 114 S HN 0.610 nan 8.310 nan 0.000 0.551 115 F N 2.704 122.676 119.950 0.037 0.000 2.095 115 F HA 0.118 4.702 4.527 0.096 0.000 0.298 115 F C -1.161 174.664 175.800 0.041 0.000 1.104 115 F CA 1.012 59.026 58.000 0.024 0.000 1.232 115 F CB -1.642 37.356 39.000 -0.002 0.000 0.987 115 F HN 0.460 nan 8.300 nan 0.000 0.475 116 P HA -0.190 nan 4.420 nan 0.000 0.216 116 P C 1.208 178.416 177.300 -0.154 0.000 1.150 116 P CA 2.155 65.167 63.100 -0.148 0.000 0.843 116 P CB -0.105 31.597 31.700 0.003 0.000 0.787 117 E N -0.830 119.317 120.200 -0.089 0.000 2.072 117 E HA -0.118 4.288 4.350 0.094 0.000 0.191 117 E C 2.014 178.535 176.600 -0.132 0.000 0.985 117 E CA 0.808 57.179 56.400 -0.048 0.000 0.801 117 E CB -0.524 29.219 29.700 0.072 0.000 0.750 117 E HN 0.250 nan 8.360 nan 0.000 0.452 118 I N 1.253 121.682 120.570 -0.235 0.000 2.226 118 I HA -0.287 3.940 4.170 0.094 0.000 0.245 118 I C 2.564 178.581 176.117 -0.167 0.000 1.100 118 I CA 1.159 62.290 61.300 -0.282 0.000 1.374 118 I CB -0.149 37.726 38.000 -0.208 0.000 1.057 118 I HN 0.013 nan 8.210 nan 0.000 0.413 119 K N 0.359 120.525 120.400 -0.390 0.000 2.097 119 K HA -0.287 4.089 4.320 0.094 0.000 0.206 119 K C 2.240 178.833 176.600 -0.012 0.000 1.049 119 K CA 1.743 57.901 56.287 -0.214 0.000 0.933 119 K CB -0.207 32.038 32.500 -0.424 0.000 0.717 119 K HN 0.353 nan 8.250 nan 0.000 0.442 120 H N -0.895 118.112 119.070 -0.106 0.000 2.389 120 H HA -0.181 4.429 4.556 0.091 0.000 0.299 120 H C 1.892 177.208 175.328 -0.019 0.000 1.081 120 H CA 2.059 58.079 56.048 -0.047 0.000 1.345 120 H CB -0.270 29.458 29.762 -0.055 0.000 1.393 120 H HN 0.389 nan 8.280 nan 0.000 0.520 121 Y N -0.162 120.025 120.300 -0.188 0.000 2.145 121 Y HA -0.294 4.304 4.550 0.080 0.000 0.286 121 Y C 1.556 177.271 175.900 -0.308 0.000 1.145 121 Y CA 1.833 59.748 58.100 -0.309 0.000 1.148 121 Y CB -0.722 37.477 38.460 -0.435 0.000 0.981 121 Y HN 0.226 nan 8.280 nan 0.000 0.507 122 Y N 0.871 121.181 120.300 0.017 0.000 2.200 122 Y HA -0.207 4.405 4.550 0.103 0.000 0.290 122 Y C 2.346 178.171 175.900 -0.125 0.000 1.137 122 Y CA 1.782 59.843 58.100 -0.066 0.000 1.163 122 Y CB -0.716 37.778 38.460 0.057 0.000 0.988 122 Y HN 0.186 nan 8.280 nan 0.000 0.518 123 D N -1.088 119.327 120.400 0.024 0.000 2.178 123 D HA -0.131 4.565 4.640 0.094 0.000 0.201 123 D C 2.060 178.273 176.300 -0.145 0.000 0.980 123 D CA 1.726 55.697 54.000 -0.048 0.000 0.842 123 D CB -0.450 40.319 40.800 -0.051 0.000 0.948 123 D HN 0.298 nan 8.370 nan 0.000 0.472 124 T N 0.784 115.169 114.554 -0.280 0.000 2.812 124 T HA -0.015 4.391 4.350 0.094 0.000 0.264 124 T C 2.241 176.819 174.700 -0.203 0.000 1.042 124 T CA 0.429 62.357 62.100 -0.287 0.000 1.140 124 T CB -0.105 68.525 68.868 -0.396 0.000 0.870 124 T HN 0.138 nan 8.240 nan 0.000 0.445 125 I N 0.690 121.115 120.570 -0.241 0.000 2.226 125 I HA -0.139 4.087 4.170 0.094 0.000 0.245 125 I C 2.199 178.254 176.117 -0.104 0.000 1.100 125 I CA 1.299 62.481 61.300 -0.197 0.000 1.374 125 I CB -0.418 37.424 38.000 -0.264 0.000 1.057 125 I HN 0.211 nan 8.210 nan 0.000 0.413 126 I N 0.658 121.189 120.570 -0.065 0.000 2.202 126 I HA -0.274 3.952 4.170 0.094 0.000 0.242 126 I C 2.794 178.889 176.117 -0.036 0.000 1.091 126 I CA 1.385 62.669 61.300 -0.027 0.000 1.368 126 I CB -0.492 37.513 38.000 0.009 0.000 1.058 126 I HN 0.177 nan 8.210 nan 0.000 0.410 127 A N 0.259 123.049 122.820 -0.050 0.000 1.902 127 A HA -0.174 4.202 4.320 0.094 0.000 0.217 127 A C 2.175 179.734 177.584 -0.042 0.000 1.181 127 A CA 1.434 53.446 52.037 -0.042 0.000 0.623 127 A CB -0.387 18.583 19.000 -0.051 0.000 0.818 127 A HN 0.344 nan 8.150 nan 0.000 0.443 128 E N -0.517 119.649 120.200 -0.057 0.000 2.347 128 E HA -0.084 4.322 4.350 0.094 0.000 0.196 128 E C 1.926 178.502 176.600 -0.040 0.000 1.008 128 E CA 1.558 57.929 56.400 -0.048 0.000 0.852 128 E CB -0.223 29.441 29.700 -0.061 0.000 0.783 128 E HN 0.862 nan 8.360 nan 0.000 0.505 129 T N -4.460 110.069 114.554 -0.043 0.000 2.999 129 T HA 0.299 4.705 4.350 0.094 0.000 0.247 129 T C 1.622 176.305 174.700 -0.028 0.000 1.012 129 T CA 0.730 62.806 62.100 -0.038 0.000 1.048 129 T CB 0.645 69.482 68.868 -0.051 0.000 1.020 129 T HN 0.155 nan 8.240 nan 0.000 0.478 130 G N 1.041 109.827 108.800 -0.023 0.000 2.179 130 G HA2 -0.236 3.780 3.960 0.094 0.000 0.260 130 G HA3 -0.236 3.780 3.960 0.094 0.000 0.260 130 G C 0.185 175.078 174.900 -0.010 0.000 0.977 130 G CA 0.249 45.340 45.100 -0.014 0.000 0.641 130 G HN 0.771 nan 8.290 nan 0.000 0.533 131 S N 0.553 116.244 115.700 -0.015 0.000 2.654 131 S HA 0.599 5.125 4.470 0.094 0.000 0.283 131 S C 0.491 175.094 174.600 0.005 0.000 1.180 131 S CA -0.766 57.428 58.200 -0.009 0.000 1.021 131 S CB 0.935 64.122 63.200 -0.022 0.000 1.018 131 S HN 0.404 nan 8.310 nan 0.000 0.532 132 N N 0.987 119.696 118.700 0.015 0.000 2.399 132 N HA 0.369 5.165 4.740 0.094 0.000 0.250 132 N C -0.492 175.042 175.510 0.039 0.000 1.272 132 N CA -0.101 52.967 53.050 0.030 0.000 0.928 132 N CB 0.287 38.795 38.487 0.035 0.000 1.158 132 N HN 0.445 nan 8.380 nan 0.000 0.463 133 M N 1.016 120.654 119.600 0.062 0.000 2.393 133 M HA 0.515 5.051 4.480 0.094 0.000 0.299 133 M C -1.699 174.665 176.300 0.107 0.000 1.103 133 M CA -0.308 55.044 55.300 0.087 0.000 0.910 133 M CB 1.336 34.003 32.600 0.110 0.000 1.659 133 M HN 0.395 nan 8.290 nan 0.000 0.445 134 I N 4.576 125.216 120.570 0.116 0.000 2.362 134 I HA 0.390 4.616 4.170 0.094 0.000 0.289 134 I C -0.631 175.615 176.117 0.214 0.000 0.994 134 I CA -1.122 60.269 61.300 0.152 0.000 1.158 134 I CB 1.710 39.703 38.000 -0.011 0.000 1.315 134 I HN 0.380 nan 8.210 nan 0.000 0.451 135 V N 6.868 126.908 119.914 0.210 0.000 2.529 135 V HA -0.079 4.098 4.120 0.094 0.000 0.292 135 V C -0.378 175.970 176.094 0.423 0.000 1.028 135 V CA 0.064 62.481 62.300 0.195 0.000 1.074 135 V CB 0.378 32.264 31.823 0.105 0.000 0.958 135 V HN 0.425 nan 8.190 nan 0.000 0.481 136 Y N 5.117 125.621 120.300 0.341 0.000 2.385 136 Y HA 0.495 5.099 4.550 0.090 0.000 0.341 136 Y C 0.260 176.314 175.900 0.257 0.000 0.965 136 Y CA -0.996 57.282 58.100 0.298 0.000 1.180 136 Y CB 1.243 39.917 38.460 0.356 0.000 1.139 136 Y HN 0.557 nan 8.280 nan 0.000 0.502 137 S N 7.688 123.594 115.700 0.343 0.000 2.438 137 S HA 0.603 5.130 4.470 0.094 0.000 0.316 137 S C -0.685 173.898 174.600 -0.028 0.000 1.084 137 S CA -0.642 57.622 58.200 0.107 0.000 1.107 137 S CB -0.132 63.165 63.200 0.161 0.000 0.981 137 S HN 0.745 nan 8.310 nan 0.000 0.466 138 I N 7.543 128.021 120.570 -0.153 0.000 2.854 138 I HA 0.375 4.602 4.170 0.094 0.000 0.280 138 I C -2.278 173.802 176.117 -0.062 0.000 1.482 138 I CA -2.082 59.160 61.300 -0.097 0.000 0.884 138 I CB 1.643 39.554 38.000 -0.147 0.000 1.600 138 I HN 0.435 nan 8.210 nan 0.000 0.585 139 P HA -0.195 nan 4.420 nan 0.000 0.217 139 P C 1.387 178.719 177.300 0.052 0.000 1.148 139 P CA 1.269 64.366 63.100 -0.004 0.000 0.828 139 P CB -0.002 31.694 31.700 -0.007 0.000 0.783 140 F N 0.003 119.948 119.950 -0.009 0.000 2.216 140 F HA -0.123 4.461 4.527 0.096 0.000 0.300 140 F C 1.880 177.659 175.800 -0.036 0.000 1.085 140 F CA 1.452 59.457 58.000 0.007 0.000 1.326 140 F CB -0.502 38.538 39.000 0.066 0.000 1.027 140 F HN -0.228 nan 8.300 nan 0.000 0.497 141 L N -0.997 120.183 121.223 -0.071 0.000 2.316 141 L HA -0.025 4.371 4.340 0.094 0.000 0.207 141 L C 2.486 179.194 176.870 -0.270 0.000 1.070 141 L CA 1.277 55.979 54.840 -0.229 0.000 0.820 141 L CB -1.010 40.943 42.059 -0.176 0.000 0.992 141 L HN 0.203 nan 8.230 nan 0.000 0.466 142 T N -3.427 110.993 114.554 -0.222 0.000 2.937 142 T HA 0.090 4.497 4.350 0.094 0.000 0.260 142 T C 1.582 176.228 174.700 -0.090 0.000 1.051 142 T CA 0.870 62.867 62.100 -0.173 0.000 1.141 142 T CB 0.139 68.927 68.868 -0.133 0.000 0.879 142 T HN 0.418 nan 8.240 nan 0.000 0.459 143 G N 0.583 109.331 108.800 -0.086 0.000 2.157 143 G HA2 -0.189 3.827 3.960 0.094 0.000 0.248 143 G HA3 -0.189 3.827 3.960 0.094 0.000 0.248 143 G C 0.017 174.902 174.900 -0.026 0.000 0.979 143 G CA -0.026 45.037 45.100 -0.061 0.000 0.650 143 G HN 0.811 nan 8.290 nan 0.000 0.529 144 V N 1.625 121.530 119.914 -0.015 0.000 2.370 144 V HA 0.479 4.655 4.120 0.094 0.000 0.279 144 V C -0.170 175.927 176.094 0.005 0.000 1.029 144 V CA -0.947 61.358 62.300 0.009 0.000 0.870 144 V CB 1.550 33.389 31.823 0.027 0.000 0.984 144 V HN 0.315 nan 8.190 nan 0.000 0.451 145 N N 5.899 124.607 118.700 0.014 0.000 2.626 145 N HA 0.463 5.259 4.740 0.094 0.000 0.249 145 N C -0.721 174.804 175.510 0.025 0.000 1.021 145 N CA -0.302 52.760 53.050 0.021 0.000 0.886 145 N CB 1.775 40.275 38.487 0.022 0.000 1.149 145 N HN 0.574 nan 8.380 nan 0.000 0.517 146 M N 0.760 120.373 119.600 0.022 0.000 2.249 146 M HA 0.325 4.862 4.480 0.094 0.000 0.351 146 M C 1.213 177.558 176.300 0.075 0.000 1.180 146 M CA -0.404 54.863 55.300 -0.056 0.000 1.127 146 M CB 1.191 33.594 32.600 -0.328 0.000 1.546 146 M HN 0.349 nan 8.290 nan 0.000 0.461 147 G N 1.276 110.079 108.800 0.005 0.000 2.557 147 G HA2 0.387 4.404 3.960 0.094 0.000 0.302 147 G HA3 0.387 4.404 3.960 0.094 0.000 0.302 147 G C 0.800 175.805 174.900 0.175 0.000 1.311 147 G CA -0.705 44.443 45.100 0.081 0.000 1.030 147 G HN 0.664 nan 8.290 nan 0.000 0.509 148 I N -0.059 120.589 120.570 0.129 0.000 2.226 148 I HA -0.113 4.114 4.170 0.094 0.000 0.245 148 I C 2.600 178.802 176.117 0.141 0.000 1.100 148 I CA 1.366 62.766 61.300 0.167 0.000 1.374 148 I CB -0.511 37.517 38.000 0.047 0.000 1.057 148 I HN 0.629 nan 8.210 nan 0.000 0.413 149 E N 0.733 120.941 120.200 0.014 0.000 2.077 149 E HA -0.243 4.164 4.350 0.094 0.000 0.193 149 E C 2.068 178.558 176.600 -0.183 0.000 0.989 149 E CA 1.328 57.702 56.400 -0.043 0.000 0.800 149 E CB 0.054 29.704 29.700 -0.082 0.000 0.746 149 E HN 0.573 nan 8.360 nan 0.000 0.452 150 Q N -0.817 118.771 119.800 -0.354 0.000 2.084 150 Q HA -0.133 4.263 4.340 0.094 0.000 0.202 150 Q C 2.162 177.882 176.000 -0.467 0.000 0.978 150 Q CA 1.482 56.829 55.803 -0.760 0.000 0.844 150 Q CB -0.216 27.954 28.738 -0.946 0.000 0.898 150 Q HN 0.262 nan 8.270 nan 0.000 0.426 151 F N 0.277 120.020 119.950 -0.344 0.000 2.171 151 F HA -0.137 4.447 4.527 0.095 0.000 0.300 151 F C 2.326 177.564 175.800 -0.936 0.000 1.090 151 F CA 1.296 58.918 58.000 -0.630 0.000 1.293 151 F CB -0.763 37.859 39.000 -0.630 0.000 1.013 151 F HN 0.157 nan 8.300 nan 0.000 0.486 152 G N -0.446 108.104 108.800 -0.416 0.000 2.446 152 G HA2 -0.238 3.778 3.960 0.094 0.000 0.217 152 G HA3 -0.238 3.778 3.960 0.094 0.000 0.217 152 G C 1.684 176.481 174.900 -0.171 0.000 1.168 152 G CA 0.861 45.757 45.100 -0.340 0.000 0.771 152 G HN 0.225 nan 8.290 nan 0.000 0.551 153 E N 0.296 120.446 120.200 -0.084 0.000 2.072 153 E HA -0.024 4.382 4.350 0.094 0.000 0.191 153 E C 2.753 179.425 176.600 0.119 0.000 0.985 153 E CA 0.456 56.902 56.400 0.077 0.000 0.801 153 E CB -0.277 29.546 29.700 0.204 0.000 0.750 153 E HN 0.454 nan 8.360 nan 0.000 0.452 154 L N 0.027 121.296 121.223 0.076 0.000 2.046 154 L HA -0.186 4.211 4.340 0.094 0.000 0.208 154 L C 2.249 179.205 176.870 0.144 0.000 1.077 154 L CA 0.956 55.840 54.840 0.074 0.000 0.747 154 L CB -0.508 41.526 42.059 -0.043 0.000 0.896 154 L HN 0.139 nan 8.230 nan 0.000 0.432 155 Y N 0.423 120.654 120.300 -0.115 0.000 2.632 155 Y HA -0.088 4.517 4.550 0.093 0.000 0.301 155 Y C 2.232 178.108 175.900 -0.040 0.000 1.172 155 Y CA 0.023 58.024 58.100 -0.165 0.000 1.328 155 Y CB -0.947 37.143 38.460 -0.617 0.000 1.016 155 Y HN 0.193 nan 8.280 nan 0.000 0.529 156 K N 0.022 120.503 120.400 0.136 0.000 2.283 156 K HA -0.117 4.259 4.320 0.094 0.000 0.202 156 K C 0.778 177.448 176.600 0.117 0.000 1.048 156 K CA 0.446 56.803 56.287 0.118 0.000 0.948 156 K CB -0.042 32.517 32.500 0.099 0.000 0.742 156 K HN 0.052 nan 8.250 nan 0.000 0.458 157 N N 1.498 120.274 118.700 0.126 0.000 2.411 157 N HA 0.027 4.824 4.740 0.094 0.000 0.259 157 N C -1.975 173.605 175.510 0.117 0.000 1.103 157 N CA -1.823 51.291 53.050 0.105 0.000 0.954 157 N CB 1.290 39.836 38.487 0.099 0.000 1.085 157 N HN -0.103 nan 8.380 nan 0.000 0.485 158 P HA -0.073 nan 4.420 nan 0.000 0.225 158 P C 0.296 177.626 177.300 0.050 0.000 1.148 158 P CA 1.130 64.275 63.100 0.076 0.000 0.779 158 P CB 0.395 32.126 31.700 0.051 0.000 0.780 159 K N -0.504 119.928 120.400 0.053 0.000 2.487 159 K HA 0.122 4.498 4.320 0.094 0.000 0.192 159 K C 0.269 176.903 176.600 0.058 0.000 1.027 159 K CA 0.069 56.382 56.287 0.042 0.000 1.054 159 K CB 0.191 32.712 32.500 0.035 0.000 0.824 159 K HN 0.016 nan 8.250 nan 0.000 0.510 160 V N 2.755 122.721 119.914 0.087 0.000 2.389 160 V HA 0.063 4.239 4.120 0.094 0.000 0.264 160 V C 1.140 177.278 176.094 0.072 0.000 1.049 160 V CA 0.031 62.398 62.300 0.112 0.000 0.932 160 V CB 0.865 32.799 31.823 0.185 0.000 1.011 160 V HN 0.237 nan 8.190 nan 0.000 0.475 161 L N 4.097 125.362 121.223 0.070 0.000 2.375 161 L HA 0.440 4.837 4.340 0.094 0.000 0.215 161 L C 1.207 178.092 176.870 0.024 0.000 1.108 161 L CA 0.949 55.794 54.840 0.008 0.000 0.830 161 L CB -0.150 41.972 42.059 0.105 0.000 0.959 161 L HN 0.840 nan 8.230 nan 0.000 0.457 162 G N -0.784 108.115 108.800 0.165 0.000 2.367 162 G HA2 0.295 4.311 3.960 0.094 0.000 0.272 162 G HA3 0.295 4.311 3.960 0.094 0.000 0.272 162 G C -2.018 173.180 174.900 0.496 0.000 1.271 162 G CA 0.006 45.260 45.100 0.257 0.000 0.893 162 G HN -0.246 nan 8.290 nan 0.000 0.485 163 V N 0.026 120.263 119.914 0.538 0.000 2.888 163 V HA 0.773 4.949 4.120 0.094 0.000 0.309 163 V C -0.717 175.720 176.094 0.571 0.000 1.114 163 V CA -0.811 61.810 62.300 0.535 0.000 0.940 163 V CB 1.853 33.976 31.823 0.499 0.000 1.021 163 V HN 0.930 nan 8.190 nan 0.000 0.426 164 K N 5.571 126.240 120.400 0.448 0.000 2.273 164 K HA 0.294 4.670 4.320 0.094 0.000 0.287 164 K C -1.113 175.711 176.600 0.373 0.000 1.089 164 K CA -0.407 56.078 56.287 0.331 0.000 0.909 164 K CB 0.344 32.855 32.500 0.019 0.000 1.123 164 K HN 0.625 nan 8.250 nan 0.000 0.473 165 F N 4.563 124.625 119.950 0.187 0.000 2.451 165 F HA 0.145 4.730 4.527 0.097 0.000 0.356 165 F C -0.249 175.553 175.800 0.004 0.000 1.178 165 F CA -0.181 57.880 58.000 0.103 0.000 1.210 165 F CB 0.507 39.548 39.000 0.068 0.000 1.504 165 F HN 0.378 nan 8.300 nan 0.000 0.598 166 T N 4.757 119.257 114.554 -0.090 0.000 3.629 166 T HA 0.665 5.072 4.350 0.094 0.000 0.317 166 T C 0.045 174.379 174.700 -0.610 0.000 1.690 166 T CA -0.212 61.787 62.100 -0.168 0.000 1.276 166 T CB -0.313 68.660 68.868 0.175 0.000 1.205 166 T HN 0.569 nan 8.240 nan 0.000 0.824 167 A N 0.308 122.480 122.820 -1.081 0.000 2.610 167 A HA 0.802 5.178 4.320 0.094 0.000 0.291 167 A C 0.679 177.748 177.584 -0.857 0.000 1.086 167 A CA -0.653 50.749 52.037 -1.058 0.000 0.677 167 A CB 0.807 19.230 19.000 -0.963 0.000 1.278 167 A HN 0.420 nan 8.150 nan 0.000 0.414 168 G N -0.418 108.112 108.800 -0.450 0.000 3.277 168 G HA2 0.313 4.329 3.960 0.094 0.000 0.243 168 G HA3 0.313 4.329 3.960 0.094 0.000 0.243 168 G C -0.214 174.447 174.900 -0.399 0.000 1.107 168 G CA 0.469 45.357 45.100 -0.354 0.000 0.771 168 G HN 0.640 nan 8.290 nan 0.000 0.544 169 D N 0.753 121.121 120.400 -0.054 0.000 2.383 169 D HA 0.139 4.835 4.640 0.094 0.000 0.245 169 D C 0.467 176.933 176.300 0.278 0.000 1.263 169 D CA -0.807 53.252 54.000 0.098 0.000 0.936 169 D CB 0.094 41.001 40.800 0.178 0.000 1.053 169 D HN 0.012 nan 8.370 nan 0.000 0.507 170 F N 2.733 122.797 119.950 0.190 0.000 2.780 170 F HA -0.014 4.569 4.527 0.094 0.000 0.299 170 F C 1.468 177.348 175.800 0.134 0.000 1.146 170 F CA -0.170 57.894 58.000 0.107 0.000 1.428 170 F CB -0.765 38.280 39.000 0.075 0.000 1.115 170 F HN 0.457 nan 8.300 nan 0.000 0.583 171 Y N 0.592 121.004 120.300 0.187 0.000 2.184 171 Y HA -0.111 4.496 4.550 0.094 0.000 0.290 171 Y C 2.184 178.137 175.900 0.087 0.000 1.129 171 Y CA 1.086 59.250 58.100 0.107 0.000 1.144 171 Y CB -0.733 37.776 38.460 0.083 0.000 0.995 171 Y HN 0.053 nan 8.280 nan 0.000 0.513 172 L N -0.090 121.158 121.223 0.042 0.000 2.083 172 L HA -0.128 4.268 4.340 0.094 0.000 0.209 172 L C 2.220 179.046 176.870 -0.073 0.000 1.083 172 L CA 1.545 56.363 54.840 -0.037 0.000 0.752 172 L CB -1.240 40.922 42.059 0.172 0.000 0.899 172 L HN 0.344 nan 8.230 nan 0.000 0.433 173 L N -0.135 121.020 121.223 -0.113 0.000 2.012 173 L HA -0.207 4.189 4.340 0.094 0.000 0.210 173 L C 2.573 179.293 176.870 -0.250 0.000 1.073 173 L CA 2.074 56.642 54.840 -0.453 0.000 0.748 173 L CB -1.072 40.702 42.059 -0.475 0.000 0.891 173 L HN 0.503 nan 8.230 nan 0.000 0.431 174 E N -0.366 119.773 120.200 -0.101 0.000 2.077 174 E HA -0.228 4.178 4.350 0.094 0.000 0.193 174 E C 2.187 178.730 176.600 -0.096 0.000 0.989 174 E CA 0.956 57.313 56.400 -0.072 0.000 0.800 174 E CB -0.043 29.678 29.700 0.034 0.000 0.746 174 E HN 0.434 nan 8.360 nan 0.000 0.452 175 R N 0.276 120.696 120.500 -0.132 0.000 2.096 175 R HA -0.071 4.325 4.340 0.094 0.000 0.235 175 R C 2.665 178.869 176.300 -0.161 0.000 1.127 175 R CA 0.603 56.602 56.100 -0.169 0.000 0.968 175 R CB -0.759 29.377 30.300 -0.273 0.000 0.861 175 R HN 0.300 nan 8.270 nan 0.000 0.440 176 L N 0.581 121.718 121.223 -0.143 0.000 2.017 176 L HA -0.177 4.220 4.340 0.094 0.000 0.208 176 L C 2.408 179.252 176.870 -0.044 0.000 1.073 176 L CA 1.292 56.090 54.840 -0.072 0.000 0.745 176 L CB -0.308 41.652 42.059 -0.165 0.000 0.894 176 L HN -0.020 nan 8.230 nan 0.000 0.432 177 K N 0.206 120.547 120.400 -0.098 0.000 2.148 177 K HA -0.172 4.205 4.320 0.094 0.000 0.204 177 K C 1.941 178.488 176.600 -0.087 0.000 1.050 177 K CA 1.118 57.357 56.287 -0.079 0.000 0.942 177 K CB -0.104 32.330 32.500 -0.109 0.000 0.724 177 K HN -0.017 nan 8.250 nan 0.000 0.446 178 K N 0.451 120.781 120.400 -0.117 0.000 2.001 178 K HA 0.031 4.407 4.320 0.094 0.000 0.208 178 K C 1.796 178.278 176.600 -0.197 0.000 1.048 178 K CA 1.814 58.025 56.287 -0.126 0.000 0.932 178 K CB -0.719 31.715 32.500 -0.111 0.000 0.715 178 K HN 0.007 nan 8.250 nan 0.000 0.437 179 A N -0.650 121.960 122.820 -0.350 0.000 1.898 179 A HA -0.024 4.353 4.320 0.094 0.000 0.216 179 A C 0.288 177.420 177.584 -0.755 0.000 1.181 179 A CA 1.153 52.779 52.037 -0.685 0.000 0.620 179 A CB -0.458 17.838 19.000 -1.173 0.000 0.819 179 A HN 0.389 nan 8.150 nan 0.000 0.442 180 Y N -0.745 119.582 120.300 0.045 0.000 2.748 180 Y HA 0.328 4.935 4.550 0.095 0.000 0.359 180 Y C -1.948 174.012 175.900 0.099 0.000 1.030 180 Y CA -2.837 55.327 58.100 0.107 0.000 1.169 180 Y CB 0.489 39.035 38.460 0.143 0.000 1.127 180 Y HN 0.214 nan 8.280 nan 0.000 0.644 181 P HA -0.104 nan 4.420 nan 0.000 0.223 181 P C 0.469 177.798 177.300 0.048 0.000 1.151 181 P CA 1.321 64.451 63.100 0.049 0.000 0.787 181 P CB 0.593 32.297 31.700 0.007 0.000 0.788 182 N N -1.254 117.504 118.700 0.096 0.000 2.412 182 N HA -0.016 4.780 4.740 0.094 0.000 0.184 182 N C 0.178 175.605 175.510 -0.138 0.000 1.101 182 N CA 0.348 53.388 53.050 -0.016 0.000 0.881 182 N CB -0.284 38.188 38.487 -0.026 0.000 0.969 182 N HN 0.369 nan 8.380 nan 0.000 0.459 183 H N -0.015 119.007 119.070 -0.080 0.000 2.481 183 H HA 0.367 4.979 4.556 0.093 0.000 0.339 183 H C 0.286 175.505 175.328 -0.181 0.000 1.131 183 H CA -0.321 55.611 56.048 -0.194 0.000 1.301 183 H CB 1.218 30.749 29.762 -0.386 0.000 1.476 183 H HN -0.116 nan 8.280 nan 0.000 0.529 184 L N 3.256 124.378 121.223 -0.168 0.000 2.399 184 L HA 0.397 4.793 4.340 0.094 0.000 0.266 184 L C -0.220 176.445 176.870 -0.342 0.000 1.114 184 L CA -0.231 54.379 54.840 -0.384 0.000 0.804 184 L CB 0.681 42.315 42.059 -0.707 0.000 1.146 184 L HN 0.432 nan 8.230 nan 0.000 0.451 185 I N 0.687 120.968 120.570 -0.481 0.000 2.533 185 I HA 0.304 4.531 4.170 0.094 0.000 0.290 185 I C -1.072 174.837 176.117 -0.345 0.000 1.056 185 I CA -0.417 60.741 61.300 -0.236 0.000 1.057 185 I CB 2.032 39.935 38.000 -0.161 0.000 1.240 185 I HN 0.441 nan 8.210 nan 0.000 0.423 186 W N 4.706 126.019 121.300 0.021 0.000 2.475 186 W HA 0.637 5.357 4.660 0.099 0.000 0.317 186 W C 0.080 176.637 176.519 0.062 0.000 1.046 186 W CA -0.887 56.454 57.345 -0.006 0.000 1.215 186 W CB 2.004 31.400 29.460 -0.108 0.000 1.335 186 W HN 0.456 nan 8.180 nan 0.000 0.471 187 A N 1.455 124.429 122.820 0.257 0.000 2.425 187 A HA 0.512 4.888 4.320 0.094 0.000 0.249 187 A C 1.029 178.765 177.584 0.253 0.000 1.084 187 A CA 0.492 52.690 52.037 0.268 0.000 0.781 187 A CB 0.479 19.631 19.000 0.254 0.000 1.019 187 A HN 0.856 nan 8.150 nan 0.000 0.490 188 G N 0.445 109.382 108.800 0.228 0.000 2.944 188 G HA2 0.364 4.380 3.960 0.094 0.000 0.220 188 G HA3 0.364 4.380 3.960 0.094 0.000 0.220 188 G C -0.231 174.873 174.900 0.341 0.000 1.100 188 G CA -0.030 45.181 45.100 0.185 0.000 0.780 188 G HN 0.447 nan 8.290 nan 0.000 0.539 189 F N 2.269 122.313 119.950 0.156 0.000 2.308 189 F HA 0.369 4.951 4.527 0.091 0.000 0.370 189 F C 0.352 176.231 175.800 0.131 0.000 1.100 189 F CA -2.252 55.812 58.000 0.107 0.000 1.108 189 F CB 1.550 40.619 39.000 0.115 0.000 1.293 189 F HN -0.048 nan 8.300 nan 0.000 0.478 190 D N 1.106 121.640 120.400 0.224 0.000 2.178 190 D HA -0.179 4.517 4.640 0.094 0.000 0.201 190 D C 1.964 178.394 176.300 0.215 0.000 0.980 190 D CA 1.145 55.280 54.000 0.225 0.000 0.842 190 D CB -0.024 40.833 40.800 0.095 0.000 0.948 190 D HN 0.538 nan 8.370 nan 0.000 0.472 191 E N 0.394 120.678 120.200 0.139 0.000 2.482 191 E HA -0.110 4.296 4.350 0.094 0.000 0.196 191 E C 1.006 177.707 176.600 0.168 0.000 1.047 191 E CA 0.377 56.841 56.400 0.106 0.000 0.869 191 E CB -0.232 29.477 29.700 0.014 0.000 0.836 191 E HN 0.345 nan 8.360 nan 0.000 0.520 192 M N 0.440 120.201 119.600 0.269 0.000 2.692 192 M HA 0.317 4.853 4.480 0.094 0.000 0.372 192 M C 1.482 177.979 176.300 0.328 0.000 1.192 192 M CA -0.254 55.253 55.300 0.345 0.000 0.928 192 M CB 0.490 33.394 32.600 0.507 0.000 1.366 192 M HN -0.011 nan 8.290 nan 0.000 0.517 193 M N 0.880 120.635 119.600 0.259 0.000 2.117 193 M HA -0.186 4.350 4.480 0.094 0.000 0.262 193 M C 1.932 178.326 176.300 0.157 0.000 1.065 193 M CA 1.935 57.377 55.300 0.238 0.000 1.114 193 M CB 0.096 32.842 32.600 0.243 0.000 1.361 193 M HN 0.551 nan 8.290 nan 0.000 0.408 194 L N 0.614 121.902 121.223 0.109 0.000 1.970 194 L HA -0.131 4.265 4.340 0.094 0.000 0.212 194 L C -0.739 176.122 176.870 -0.015 0.000 1.071 194 L CA 1.595 56.456 54.840 0.036 0.000 0.751 194 L CB -1.609 40.457 42.059 0.012 0.000 0.889 194 L HN 0.199 nan 8.230 nan 0.000 0.432 195 P HA -0.152 nan 4.420 nan 0.000 0.218 195 P C 1.244 178.288 177.300 -0.426 0.000 1.149 195 P CA 1.947 64.975 63.100 -0.120 0.000 0.817 195 P CB -0.107 31.652 31.700 0.098 0.000 0.785 196 A N 0.555 123.146 122.820 -0.382 0.000 1.930 196 A HA 0.017 4.393 4.320 0.094 0.000 0.217 196 A C 2.457 179.907 177.584 -0.223 0.000 1.175 196 A CA 1.869 53.633 52.037 -0.455 0.000 0.627 196 A CB -1.451 17.484 19.000 -0.107 0.000 0.815 196 A HN 0.219 nan 8.150 nan 0.000 0.443 197 A N 0.330 123.098 122.820 -0.087 0.000 1.969 197 A HA -0.049 4.327 4.320 0.094 0.000 0.218 197 A C 2.448 179.926 177.584 -0.177 0.000 1.169 197 A CA 2.037 54.015 52.037 -0.099 0.000 0.635 197 A CB -0.864 18.077 19.000 -0.098 0.000 0.810 197 A HN 0.993 nan 8.150 nan 0.000 0.445 198 S N -0.164 115.431 115.700 -0.175 0.000 2.419 198 S HA -0.030 4.496 4.470 0.094 0.000 0.233 198 S C 1.457 175.952 174.600 -0.175 0.000 1.016 198 S CA 1.311 59.414 58.200 -0.162 0.000 0.974 198 S CB -0.516 62.603 63.200 -0.135 0.000 0.786 198 S HN 0.438 nan 8.310 nan 0.000 0.492 199 L N 1.066 122.155 121.223 -0.224 0.000 2.611 199 L HA 0.359 4.755 4.340 0.094 0.000 0.229 199 L C 1.571 178.331 176.870 -0.183 0.000 1.137 199 L CA 0.261 54.974 54.840 -0.211 0.000 0.901 199 L CB -0.382 41.505 42.059 -0.287 0.000 1.098 199 L HN 0.600 nan 8.230 nan 0.000 0.456 200 G N 0.715 109.413 108.800 -0.170 0.000 2.142 200 G HA2 -0.247 3.770 3.960 0.094 0.000 0.225 200 G HA3 -0.247 3.770 3.960 0.094 0.000 0.225 200 G C 0.316 175.138 174.900 -0.130 0.000 1.015 200 G CA 0.101 45.112 45.100 -0.149 0.000 0.716 200 G HN 0.223 nan 8.290 nan 0.000 0.508 201 V N -2.425 117.426 119.914 -0.104 0.000 2.999 201 V HA 0.377 4.553 4.120 0.094 0.000 0.307 201 V C 1.141 177.239 176.094 0.006 0.000 1.084 201 V CA 0.693 62.950 62.300 -0.071 0.000 1.155 201 V CB 1.017 32.830 31.823 -0.017 0.000 0.975 201 V HN 0.186 nan 8.190 nan 0.000 0.490 202 D N 2.326 122.639 120.400 -0.145 0.000 2.348 202 D HA 0.318 5.015 4.640 0.094 0.000 0.211 202 D C 0.741 177.009 176.300 -0.053 0.000 0.998 202 D CA 1.402 55.316 54.000 -0.144 0.000 0.873 202 D CB 1.002 41.545 40.800 -0.428 0.000 0.925 202 D HN 0.984 nan 8.370 nan 0.000 0.524 203 G N -0.155 108.568 108.800 -0.129 0.000 2.341 203 G HA2 0.527 4.543 3.960 0.094 0.000 0.299 203 G HA3 0.527 4.543 3.960 0.094 0.000 0.299 203 G C -1.962 172.892 174.900 -0.077 0.000 1.274 203 G CA -0.092 44.873 45.100 -0.225 0.000 0.853 203 G HN 0.191 nan 8.290 nan 0.000 0.493 204 A N -0.731 122.130 122.820 0.069 0.000 2.520 204 A HA 0.796 5.173 4.320 0.094 0.000 0.298 204 A C -1.361 176.468 177.584 0.409 0.000 1.051 204 A CA -0.469 51.719 52.037 0.253 0.000 0.690 204 A CB 1.292 20.437 19.000 0.242 0.000 1.281 204 A HN 0.928 nan 8.150 nan 0.000 0.402 205 I N 1.853 122.562 120.570 0.231 0.000 2.410 205 I HA 0.614 4.840 4.170 0.094 0.000 0.286 205 I C 0.459 176.466 176.117 -0.183 0.000 1.009 205 I CA -0.182 61.134 61.300 0.026 0.000 1.111 205 I CB 2.163 39.950 38.000 -0.355 0.000 1.262 205 I HN 0.815 nan 8.210 nan 0.000 0.443 206 G N 2.298 110.801 108.800 -0.495 0.000 2.706 206 G HA2 0.378 4.394 3.960 0.094 0.000 0.297 206 G HA3 0.378 4.394 3.960 0.094 0.000 0.297 206 G C 0.376 174.883 174.900 -0.655 0.000 1.403 206 G CA -0.228 44.333 45.100 -0.898 0.000 0.954 206 G HN 0.567 nan 8.290 nan 0.000 0.500 207 S N -0.491 114.970 115.700 -0.397 0.000 2.406 207 S HA -0.138 4.388 4.470 0.094 0.000 0.228 207 S C 2.199 176.677 174.600 -0.204 0.000 1.020 207 S CA 1.992 60.050 58.200 -0.238 0.000 0.965 207 S CB -0.487 62.580 63.200 -0.222 0.000 0.798 207 S HN 1.102 nan 8.310 nan 0.000 0.488 208 T N -1.240 113.162 114.554 -0.253 0.000 3.118 208 T HA 0.147 4.553 4.350 0.094 0.000 0.260 208 T C 1.092 175.880 174.700 0.146 0.000 1.139 208 T CA 0.131 62.199 62.100 -0.053 0.000 1.085 208 T CB -0.731 68.135 68.868 -0.002 0.000 0.934 208 T HN 0.294 nan 8.240 nan 0.000 0.518 209 F N 2.324 122.294 119.950 0.034 0.000 2.604 209 F HA 0.251 4.837 4.527 0.097 0.000 0.298 209 F C 2.096 177.930 175.800 0.057 0.000 1.131 209 F CA -0.978 57.047 58.000 0.041 0.000 1.457 209 F CB -1.293 37.730 39.000 0.039 0.000 1.095 209 F HN 0.257 nan 8.300 nan 0.000 0.574 210 N N 0.649 119.467 118.700 0.197 0.000 2.289 210 N HA -0.111 4.686 4.740 0.094 0.000 0.184 210 N C 1.839 177.485 175.510 0.227 0.000 1.016 210 N CA 1.929 55.087 53.050 0.179 0.000 0.872 210 N CB 0.194 38.740 38.487 0.098 0.000 0.973 210 N HN 0.400 nan 8.380 nan 0.000 0.433 211 V N -3.926 116.100 119.914 0.187 0.000 3.539 211 V HA 0.315 4.492 4.120 0.094 0.000 0.262 211 V C 0.845 177.043 176.094 0.174 0.000 1.381 211 V CA 0.147 62.564 62.300 0.196 0.000 1.060 211 V CB 0.177 32.068 31.823 0.114 0.000 0.842 211 V HN -0.050 nan 8.190 nan 0.000 0.445 212 N N 1.351 120.153 118.700 0.170 0.000 2.328 212 N HA 0.312 5.109 4.740 0.094 0.000 0.247 212 N C 1.552 177.129 175.510 0.113 0.000 1.165 212 N CA 0.696 53.831 53.050 0.141 0.000 0.873 212 N CB 0.634 39.206 38.487 0.142 0.000 1.125 212 N HN 0.436 nan 8.380 nan 0.000 0.513 213 G N -0.701 108.156 108.800 0.094 0.000 2.470 213 G HA2 -0.164 3.853 3.960 0.094 0.000 0.220 213 G HA3 -0.164 3.853 3.960 0.094 0.000 0.220 213 G C 1.341 176.195 174.900 -0.076 0.000 1.121 213 G CA 0.849 45.938 45.100 -0.019 0.000 0.766 213 G HN 0.229 nan 8.290 nan 0.000 0.553 214 V N 0.530 120.430 119.914 -0.025 0.000 2.270 214 V HA -0.141 4.035 4.120 0.094 0.000 0.245 214 V C 2.888 178.968 176.094 -0.025 0.000 1.043 214 V CA 1.881 64.165 62.300 -0.025 0.000 1.014 214 V CB -0.469 31.353 31.823 -0.002 0.000 0.645 214 V HN 0.300 nan 8.190 nan 0.000 0.447 215 R N 0.072 120.571 120.500 -0.002 0.000 2.096 215 R HA -0.105 4.291 4.340 0.094 0.000 0.235 215 R C 2.434 178.716 176.300 -0.029 0.000 1.127 215 R CA 1.401 57.503 56.100 0.004 0.000 0.968 215 R CB -0.607 29.713 30.300 0.034 0.000 0.861 215 R HN 0.539 nan 8.270 nan 0.000 0.440 216 A N 1.301 124.064 122.820 -0.096 0.000 1.908 216 A HA -0.217 4.159 4.320 0.094 0.000 0.218 216 A C 2.146 179.607 177.584 -0.205 0.000 1.181 216 A CA 1.503 53.397 52.037 -0.239 0.000 0.627 216 A CB -0.490 18.085 19.000 -0.708 0.000 0.818 216 A HN 0.254 nan 8.150 nan 0.000 0.445 217 R N -0.457 119.940 120.500 -0.171 0.000 2.081 217 R HA -0.182 4.214 4.340 0.094 0.000 0.235 217 R C 2.335 178.652 176.300 0.028 0.000 1.131 217 R CA 1.822 57.885 56.100 -0.062 0.000 0.960 217 R CB -0.339 29.925 30.300 -0.060 0.000 0.856 217 R HN 0.692 nan 8.270 nan 0.000 0.436 218 Q N 0.226 120.027 119.800 0.002 0.000 2.061 218 Q HA -0.183 4.213 4.340 0.094 0.000 0.204 218 Q C 2.213 178.227 176.000 0.024 0.000 0.984 218 Q CA 2.076 57.887 55.803 0.013 0.000 0.846 218 Q CB -0.184 28.557 28.738 0.005 0.000 0.902 218 Q HN 0.422 nan 8.270 nan 0.000 0.421 219 I N -0.177 120.412 120.570 0.032 0.000 2.163 219 I HA -0.284 3.942 4.170 0.094 0.000 0.243 219 I C 2.136 178.295 176.117 0.069 0.000 1.085 219 I CA 1.092 62.416 61.300 0.041 0.000 1.347 219 I CB -0.291 37.742 38.000 0.054 0.000 1.044 219 I HN 0.157 nan 8.210 nan 0.000 0.408 220 F N 1.810 121.725 119.950 -0.058 0.000 2.069 220 F HA -0.236 4.348 4.527 0.096 0.000 0.298 220 F C 2.515 178.286 175.800 -0.048 0.000 1.113 220 F CA 1.902 59.871 58.000 -0.052 0.000 1.214 220 F CB -0.324 38.639 39.000 -0.062 0.000 0.978 220 F HN 0.050 nan 8.300 nan 0.000 0.474 221 E N 0.008 120.214 120.200 0.011 0.000 2.106 221 E HA -0.179 4.227 4.350 0.094 0.000 0.192 221 E C 2.344 178.878 176.600 -0.110 0.000 0.984 221 E CA 1.308 57.659 56.400 -0.083 0.000 0.806 221 E CB -0.312 29.392 29.700 0.007 0.000 0.750 221 E HN 0.425 nan 8.360 nan 0.000 0.458 222 L N 0.685 121.867 121.223 -0.068 0.000 2.056 222 L HA -0.159 4.237 4.340 0.094 0.000 0.207 222 L C 2.548 179.360 176.870 -0.096 0.000 1.078 222 L CA 1.201 56.001 54.840 -0.066 0.000 0.749 222 L CB -0.480 41.555 42.059 -0.040 0.000 0.901 222 L HN 0.145 nan 8.230 nan 0.000 0.433 223 T N -0.612 113.870 114.554 -0.119 0.000 2.746 223 T HA -0.189 4.217 4.350 0.094 0.000 0.267 223 T C 1.877 176.466 174.700 -0.184 0.000 1.039 223 T CA 1.187 63.204 62.100 -0.139 0.000 1.142 223 T CB -0.102 68.684 68.868 -0.138 0.000 0.866 223 T HN 0.261 nan 8.240 nan 0.000 0.444 224 K N 1.126 121.365 120.400 -0.269 0.000 2.209 224 K HA 0.074 4.450 4.320 0.094 0.000 0.204 224 K C 2.279 178.777 176.600 -0.169 0.000 1.048 224 K CA 1.037 57.163 56.287 -0.269 0.000 0.940 224 K CB -0.123 32.149 32.500 -0.380 0.000 0.729 224 K HN 0.277 nan 8.250 nan 0.000 0.451 225 A N 0.232 122.971 122.820 -0.135 0.000 2.238 225 A HA 0.183 4.560 4.320 0.094 0.000 0.208 225 A C 1.375 178.912 177.584 -0.079 0.000 1.177 225 A CA 0.766 52.747 52.037 -0.093 0.000 0.804 225 A CB -0.261 18.694 19.000 -0.074 0.000 0.823 225 A HN 0.391 nan 8.150 nan 0.000 0.482 226 G N -0.321 108.426 108.800 -0.088 0.000 2.148 226 G HA2 -0.269 3.748 3.960 0.094 0.000 0.254 226 G HA3 -0.269 3.748 3.960 0.094 0.000 0.254 226 G C 0.183 175.048 174.900 -0.058 0.000 0.981 226 G CA 0.464 45.521 45.100 -0.072 0.000 0.670 226 G HN 0.555 nan 8.290 nan 0.000 0.528 227 K N 0.697 121.062 120.400 -0.058 0.000 2.307 227 K HA 0.481 4.857 4.320 0.094 0.000 0.240 227 K C 1.763 178.336 176.600 -0.045 0.000 1.214 227 K CA -0.516 55.744 56.287 -0.044 0.000 1.149 227 K CB 0.164 32.641 32.500 -0.039 0.000 1.668 227 K HN 0.325 nan 8.250 nan 0.000 0.314 228 L N 0.939 122.135 121.223 -0.044 0.000 2.056 228 L HA -0.199 4.198 4.340 0.094 0.000 0.207 228 L C 2.465 179.309 176.870 -0.042 0.000 1.078 228 L CA 1.394 56.207 54.840 -0.046 0.000 0.749 228 L CB -0.310 41.725 42.059 -0.041 0.000 0.901 228 L HN 0.464 nan 8.230 nan 0.000 0.433 229 K N 0.372 120.755 120.400 -0.029 0.000 2.057 229 K HA -0.202 4.174 4.320 0.094 0.000 0.207 229 K C 1.981 178.568 176.600 -0.022 0.000 1.049 229 K CA 1.504 57.779 56.287 -0.020 0.000 0.931 229 K CB 0.071 32.568 32.500 -0.005 0.000 0.714 229 K HN 0.313 nan 8.250 nan 0.000 0.440 230 E N -0.255 119.933 120.200 -0.020 0.000 2.072 230 E HA -0.174 4.232 4.350 0.094 0.000 0.191 230 E C 1.987 178.572 176.600 -0.025 0.000 0.985 230 E CA 0.968 57.359 56.400 -0.015 0.000 0.801 230 E CB -0.103 29.590 29.700 -0.013 0.000 0.750 230 E HN 0.403 nan 8.360 nan 0.000 0.452 231 A N 1.324 124.122 122.820 -0.038 0.000 1.902 231 A HA -0.179 4.198 4.320 0.094 0.000 0.217 231 A C 2.175 179.715 177.584 -0.073 0.000 1.181 231 A CA 1.099 53.110 52.037 -0.044 0.000 0.623 231 A CB -0.541 18.430 19.000 -0.048 0.000 0.818 231 A HN 0.227 nan 8.150 nan 0.000 0.443 232 L N -0.276 120.880 121.223 -0.113 0.000 2.131 232 L HA -0.112 4.285 4.340 0.094 0.000 0.210 232 L C 2.188 178.860 176.870 -0.331 0.000 1.092 232 L CA 2.573 57.263 54.840 -0.250 0.000 0.759 232 L CB -0.530 41.384 42.059 -0.242 0.000 0.903 232 L HN 0.464 nan 8.230 nan 0.000 0.435 233 E N 0.045 120.176 120.200 -0.115 0.000 2.077 233 E HA -0.203 4.203 4.350 0.094 0.000 0.193 233 E C 2.066 178.689 176.600 0.039 0.000 0.989 233 E CA 1.931 58.341 56.400 0.017 0.000 0.800 233 E CB -0.340 29.391 29.700 0.052 0.000 0.746 233 E HN 0.624 nan 8.360 nan 0.000 0.452 234 I N 0.144 120.718 120.570 0.007 0.000 2.439 234 I HA -0.193 4.034 4.170 0.094 0.000 0.251 234 I C 2.373 178.505 176.117 0.025 0.000 1.139 234 I CA 0.866 62.184 61.300 0.030 0.000 1.438 234 I CB -0.181 37.832 38.000 0.021 0.000 1.085 234 I HN 0.170 nan 8.210 nan 0.000 0.427 235 Q N 0.415 120.202 119.800 -0.022 0.000 2.119 235 Q HA -0.224 4.173 4.340 0.094 0.000 0.201 235 Q C 2.182 178.206 176.000 0.040 0.000 0.972 235 Q CA 1.689 57.486 55.803 -0.010 0.000 0.847 235 Q CB -0.092 28.614 28.738 -0.053 0.000 0.903 235 Q HN 0.460 nan 8.270 nan 0.000 0.433 236 H N -1.050 118.038 119.070 0.031 0.000 2.353 236 H HA -0.060 4.552 4.556 0.094 0.000 0.300 236 H C 2.021 177.358 175.328 0.015 0.000 1.090 236 H CA 1.652 57.715 56.048 0.026 0.000 1.327 236 H CB -0.337 29.447 29.762 0.036 0.000 1.383 236 H HN 0.151 nan 8.280 nan 0.000 0.508 237 V N 0.298 120.310 119.914 0.163 0.000 2.358 237 V HA -0.212 3.964 4.120 0.094 0.000 0.246 237 V C 2.444 178.510 176.094 -0.048 0.000 1.047 237 V CA 2.060 64.426 62.300 0.110 0.000 1.035 237 V CB -0.773 31.145 31.823 0.158 0.000 0.658 237 V HN 0.437 nan 8.190 nan 0.000 0.452 238 T N 0.678 115.227 114.554 -0.009 0.000 2.665 238 T HA -0.199 4.207 4.350 0.094 0.000 0.268 238 T C 1.773 176.413 174.700 -0.101 0.000 1.035 238 T CA 1.930 64.001 62.100 -0.047 0.000 1.151 238 T CB -0.386 68.497 68.868 0.026 0.000 0.862 238 T HN 0.425 nan 8.240 nan 0.000 0.438 239 N N 0.987 119.663 118.700 -0.040 0.000 2.396 239 N HA -0.035 4.761 4.740 0.094 0.000 0.180 239 N C 1.436 176.878 175.510 -0.114 0.000 1.028 239 N CA 0.619 53.642 53.050 -0.045 0.000 0.893 239 N CB -0.324 38.182 38.487 0.032 0.000 0.967 239 N HN 0.341 nan 8.380 nan 0.000 0.440 240 D N 0.313 120.608 120.400 -0.175 0.000 2.117 240 D HA -0.097 4.600 4.640 0.094 0.000 0.198 240 D C 1.950 177.922 176.300 -0.547 0.000 0.982 240 D CA 0.403 54.255 54.000 -0.246 0.000 0.828 240 D CB -0.231 40.492 40.800 -0.127 0.000 0.967 240 D HN 0.130 nan 8.370 nan 0.000 0.464 241 L N 0.766 121.452 121.223 -0.896 0.000 2.017 241 L HA -0.078 4.319 4.340 0.094 0.000 0.208 241 L C 2.093 178.785 176.870 -0.297 0.000 1.073 241 L CA 1.418 55.785 54.840 -0.788 0.000 0.745 241 L CB -0.580 41.108 42.059 -0.618 0.000 0.894 241 L HN -0.003 nan 8.230 nan 0.000 0.432 242 I N -0.383 120.066 120.570 -0.202 0.000 2.226 242 I HA -0.297 3.930 4.170 0.094 0.000 0.245 242 I C 2.561 178.620 176.117 -0.097 0.000 1.100 242 I CA 1.676 62.908 61.300 -0.113 0.000 1.374 242 I CB -0.464 37.489 38.000 -0.078 0.000 1.057 242 I HN 0.474 nan 8.210 nan 0.000 0.413 243 E N 1.227 121.369 120.200 -0.097 0.000 2.085 243 E HA -0.230 4.176 4.350 0.094 0.000 0.194 243 E C 2.257 178.832 176.600 -0.041 0.000 0.994 243 E CA 1.600 57.962 56.400 -0.062 0.000 0.801 243 E CB -0.241 29.431 29.700 -0.046 0.000 0.743 243 E HN 0.524 nan 8.360 nan 0.000 0.453 244 G N 1.026 109.803 108.800 -0.038 0.000 2.408 244 G HA2 -0.203 3.814 3.960 0.094 0.000 0.217 244 G HA3 -0.203 3.814 3.960 0.094 0.000 0.217 244 G C 1.611 176.515 174.900 0.006 0.000 1.150 244 G CA 0.699 45.807 45.100 0.012 0.000 0.776 244 G HN 0.247 nan 8.290 nan 0.000 0.542 245 I N 0.320 120.878 120.570 -0.019 0.000 2.179 245 I HA -0.148 4.078 4.170 0.094 0.000 0.242 245 I C 2.716 178.824 176.117 -0.015 0.000 1.088 245 I CA 0.811 62.103 61.300 -0.014 0.000 1.357 245 I CB -0.180 37.798 38.000 -0.035 0.000 1.051 245 I HN 0.129 nan 8.210 nan 0.000 0.409 246 L N 0.331 121.534 121.223 -0.033 0.000 2.046 246 L HA -0.193 4.203 4.340 0.094 0.000 0.208 246 L C 2.779 179.644 176.870 -0.008 0.000 1.077 246 L CA 1.320 56.142 54.840 -0.031 0.000 0.747 246 L CB -0.695 41.327 42.059 -0.062 0.000 0.896 246 L HN 0.241 nan 8.230 nan 0.000 0.432 247 A N -0.456 122.361 122.820 -0.005 0.000 1.969 247 A HA -0.218 4.158 4.320 0.094 0.000 0.218 247 A C 2.099 179.694 177.584 0.019 0.000 1.169 247 A CA 1.728 53.769 52.037 0.007 0.000 0.635 247 A CB -0.661 18.345 19.000 0.009 0.000 0.810 247 A HN 0.509 nan 8.150 nan 0.000 0.445 248 N N -0.512 118.201 118.700 0.023 0.000 2.446 248 N HA 0.141 4.937 4.740 0.094 0.000 0.179 248 N C 0.326 175.859 175.510 0.038 0.000 1.054 248 N CA 0.786 53.854 53.050 0.030 0.000 0.905 248 N CB 0.176 38.683 38.487 0.033 0.000 0.973 248 N HN 0.525 nan 8.380 nan 0.000 0.448 249 G N 1.396 110.222 108.800 0.043 0.000 3.306 249 G HA2 -0.138 3.878 3.960 0.094 0.000 0.672 249 G HA3 -0.138 3.878 3.960 0.094 0.000 0.672 249 G C 0.186 175.136 174.900 0.083 0.000 1.212 249 G CA -0.283 44.859 45.100 0.071 0.000 1.150 249 G HN 0.167 nan 8.290 nan 0.000 0.509 250 L N 3.022 124.301 121.223 0.094 0.000 1.971 250 L HA -0.010 4.387 4.340 0.094 0.000 0.215 250 L C 2.577 179.457 176.870 0.016 0.000 1.072 250 L CA 2.607 57.461 54.840 0.024 0.000 0.758 250 L CB -0.795 41.249 42.059 -0.025 0.000 0.889 250 L HN 0.708 nan 8.230 nan 0.000 0.433 251 Y N -0.589 119.732 120.300 0.035 0.000 2.114 251 Y HA -0.207 4.401 4.550 0.097 0.000 0.284 251 Y C 2.434 178.359 175.900 0.042 0.000 1.143 251 Y CA 1.890 60.020 58.100 0.049 0.000 1.135 251 Y CB -0.607 37.892 38.460 0.065 0.000 0.980 251 Y HN 0.136 nan 8.280 nan 0.000 0.499 252 L N -1.135 120.210 121.223 0.203 0.000 2.093 252 L HA -0.206 4.190 4.340 0.094 0.000 0.208 252 L C 2.251 179.158 176.870 0.063 0.000 1.085 252 L CA 1.574 56.481 54.840 0.112 0.000 0.755 252 L CB -0.779 41.331 42.059 0.084 0.000 0.904 252 L HN 0.231 nan 8.230 nan 0.000 0.435 253 T N 0.039 114.627 114.554 0.056 0.000 2.777 253 T HA -0.090 4.316 4.350 0.094 0.000 0.266 253 T C 1.913 176.623 174.700 0.017 0.000 1.040 253 T CA 1.171 63.289 62.100 0.031 0.000 1.141 253 T CB -0.135 68.750 68.868 0.028 0.000 0.868 253 T HN 0.191 nan 8.240 nan 0.000 0.444 254 I N 0.772 121.346 120.570 0.006 0.000 2.286 254 I HA -0.169 4.057 4.170 0.094 0.000 0.248 254 I C 2.504 178.619 176.117 -0.003 0.000 1.115 254 I CA 1.296 62.592 61.300 -0.007 0.000 1.392 254 I CB -0.302 37.677 38.000 -0.036 0.000 1.065 254 I HN 0.194 nan 8.210 nan 0.000 0.418 255 K N 0.390 120.799 120.400 0.015 0.000 2.097 255 K HA -0.227 4.149 4.320 0.094 0.000 0.205 255 K C 2.068 178.656 176.600 -0.020 0.000 1.050 255 K CA 1.410 57.700 56.287 0.006 0.000 0.938 255 K CB -0.121 32.402 32.500 0.040 0.000 0.718 255 K HN 0.122 nan 8.250 nan 0.000 0.442 256 E N 1.458 121.651 120.200 -0.013 0.000 2.106 256 E HA -0.107 4.299 4.350 0.094 0.000 0.192 256 E C 1.761 178.349 176.600 -0.021 0.000 0.984 256 E CA 0.956 57.343 56.400 -0.022 0.000 0.806 256 E CB -0.159 29.535 29.700 -0.010 0.000 0.750 256 E HN 0.194 nan 8.360 nan 0.000 0.458 257 L N -0.091 121.126 121.223 -0.011 0.000 2.046 257 L HA -0.155 4.242 4.340 0.094 0.000 0.208 257 L C 2.494 179.334 176.870 -0.050 0.000 1.077 257 L CA 0.951 55.786 54.840 -0.009 0.000 0.747 257 L CB -0.443 41.624 42.059 0.014 0.000 0.896 257 L HN 0.209 nan 8.230 nan 0.000 0.432 258 L N -0.147 121.027 121.223 -0.082 0.000 2.046 258 L HA -0.237 4.160 4.340 0.094 0.000 0.208 258 L C 2.717 179.509 176.870 -0.129 0.000 1.077 258 L CA 1.330 56.069 54.840 -0.168 0.000 0.747 258 L CB -0.516 41.445 42.059 -0.163 0.000 0.896 258 L HN 0.264 nan 8.230 nan 0.000 0.432 259 K N 0.759 121.111 120.400 -0.079 0.000 2.103 259 K HA -0.192 4.184 4.320 0.094 0.000 0.207 259 K C 2.080 178.652 176.600 -0.047 0.000 1.048 259 K CA 1.340 57.590 56.287 -0.061 0.000 0.930 259 K CB -0.098 32.369 32.500 -0.055 0.000 0.716 259 K HN 0.263 nan 8.250 nan 0.000 0.444 260 L N 0.867 122.067 121.223 -0.039 0.000 2.275 260 L HA -0.103 4.293 4.340 0.094 0.000 0.215 260 L C 1.609 178.468 176.870 -0.018 0.000 1.119 260 L CA 0.773 55.601 54.840 -0.021 0.000 0.790 260 L CB -0.143 41.911 42.059 -0.008 0.000 0.919 260 L HN 0.163 nan 8.230 nan 0.000 0.443 261 E N 0.031 120.209 120.200 -0.038 0.000 2.465 261 E HA 0.099 4.505 4.350 0.094 0.000 0.191 261 E C 1.396 177.984 176.600 -0.020 0.000 1.053 261 E CA 0.714 57.101 56.400 -0.021 0.000 0.869 261 E CB 0.534 30.212 29.700 -0.036 0.000 0.977 261 E HN 0.442 nan 8.360 nan 0.000 0.483 262 G N 0.874 109.656 108.800 -0.030 0.000 2.141 262 G HA2 -0.257 3.760 3.960 0.094 0.000 0.231 262 G HA3 -0.257 3.760 3.960 0.094 0.000 0.231 262 G C 0.250 175.134 174.900 -0.028 0.000 0.984 262 G CA 0.193 45.282 45.100 -0.018 0.000 0.660 262 G HN 0.168 nan 8.290 nan 0.000 0.525 263 V N 1.292 121.167 119.914 -0.066 0.000 2.383 263 V HA 0.411 4.587 4.120 0.094 0.000 0.275 263 V C 0.346 176.408 176.094 -0.054 0.000 1.036 263 V CA -0.362 61.897 62.300 -0.069 0.000 0.889 263 V CB 1.706 33.439 31.823 -0.152 0.000 0.985 263 V HN 0.310 nan 8.190 nan 0.000 0.459 264 D N 4.664 125.045 120.400 -0.031 0.000 2.545 264 D HA 0.247 4.944 4.640 0.094 0.000 0.227 264 D C 1.061 177.346 176.300 -0.025 0.000 1.150 264 D CA 0.159 54.145 54.000 -0.023 0.000 1.046 264 D CB 0.921 41.718 40.800 -0.005 0.000 1.098 264 D HN 0.626 nan 8.370 nan 0.000 0.502 265 A N 2.469 125.267 122.820 -0.036 0.000 2.206 265 A HA 0.413 4.789 4.320 0.094 0.000 0.211 265 A C 1.532 179.119 177.584 0.004 0.000 1.158 265 A CA 0.680 52.702 52.037 -0.024 0.000 0.761 265 A CB -0.639 18.345 19.000 -0.027 0.000 0.801 265 A HN 0.749 nan 8.150 nan 0.000 0.473 266 G N -1.356 107.441 108.800 -0.005 0.000 2.575 266 G HA2 -0.271 3.745 3.960 0.094 0.000 0.267 266 G HA3 -0.271 3.745 3.960 0.094 0.000 0.267 266 G C -0.101 174.800 174.900 0.003 0.000 1.264 266 G CA 0.389 45.511 45.100 0.036 0.000 0.935 266 G HN 0.493 nan 8.290 nan 0.000 0.568 267 Y N -0.833 119.546 120.300 0.132 0.000 2.392 267 Y HA 0.570 5.175 4.550 0.093 0.000 0.323 267 Y C 1.473 177.512 175.900 0.232 0.000 1.291 267 Y CA -0.456 57.730 58.100 0.143 0.000 1.345 267 Y CB 0.799 39.328 38.460 0.116 0.000 1.320 267 Y HN 0.709 nan 8.280 nan 0.000 0.518 268 C N 1.212 120.699 119.300 0.311 0.000 2.362 268 C HA 0.554 5.070 4.460 0.094 0.000 0.363 268 C C 0.248 175.222 174.990 -0.025 0.000 1.220 268 C CA -0.725 58.407 59.018 0.190 0.000 2.379 268 C CB 0.815 28.613 27.740 0.098 0.000 2.351 268 C HN 0.728 nan 8.230 nan 0.000 0.582 269 R N 1.557 121.843 120.500 -0.357 0.000 2.297 269 R HA 0.238 4.634 4.340 0.094 0.000 0.308 269 R C -0.285 175.838 176.300 -0.295 0.000 1.029 269 R CA 0.290 56.050 56.100 -0.567 0.000 0.929 269 R CB 0.196 29.822 30.300 -1.123 0.000 1.046 269 R HN 0.718 nan 8.270 nan 0.000 0.461 270 E N 6.190 126.264 120.200 -0.210 0.000 2.351 270 E HA 0.035 4.442 4.350 0.094 0.000 0.266 270 E C -1.666 174.856 176.600 -0.131 0.000 1.031 270 E CA -1.268 55.050 56.400 -0.137 0.000 0.911 270 E CB 0.949 30.589 29.700 -0.100 0.000 0.986 270 E HN 0.574 nan 8.360 nan 0.000 0.446 271 P HA 0.066 nan 4.420 nan 0.000 0.275 271 P C 0.158 177.410 177.300 -0.081 0.000 1.310 271 P CA 0.196 63.249 63.100 -0.078 0.000 0.904 271 P CB 0.508 32.173 31.700 -0.058 0.000 1.381 272 M N 0.047 119.579 119.600 -0.113 0.000 2.240 272 M HA 0.110 4.647 4.480 0.094 0.000 0.333 272 M C 0.396 176.659 176.300 -0.062 0.000 1.110 272 M CA 0.606 55.841 55.300 -0.108 0.000 1.173 272 M CB 0.062 32.558 32.600 -0.173 0.000 1.458 272 M HN -0.242 nan 8.290 nan 0.000 0.458 273 T N 1.533 116.068 114.554 -0.032 0.000 2.829 273 T HA 0.023 4.430 4.350 0.094 0.000 0.293 273 T C 1.278 175.997 174.700 0.031 0.000 0.970 273 T CA 0.010 62.113 62.100 0.004 0.000 1.168 273 T CB 0.309 69.187 68.868 0.017 0.000 0.911 273 T HN 0.860 nan 8.240 nan 0.000 0.535 274 S N 3.002 118.737 115.700 0.059 0.000 2.425 274 S HA 0.072 4.599 4.470 0.094 0.000 0.225 274 S C 0.676 175.409 174.600 0.222 0.000 1.024 274 S CA 0.253 58.536 58.200 0.138 0.000 0.951 274 S CB 0.161 63.441 63.200 0.133 0.000 0.796 274 S HN 0.621 nan 8.310 nan 0.000 0.498 275 K N 0.830 121.330 120.400 0.166 0.000 2.316 275 K HA 0.685 5.061 4.320 0.094 0.000 0.251 275 K C -0.739 175.892 176.600 0.051 0.000 0.934 275 K CA -0.719 55.633 56.287 0.109 0.000 0.802 275 K CB 1.916 34.516 32.500 0.166 0.000 1.171 275 K HN 0.248 nan 8.250 nan 0.000 0.426 276 A N 1.889 124.716 122.820 0.013 0.000 2.386 276 A HA 0.242 4.618 4.320 0.094 0.000 0.248 276 A C 0.251 177.844 177.584 0.016 0.000 1.082 276 A CA -0.145 51.901 52.037 0.015 0.000 0.789 276 A CB 0.063 19.063 19.000 0.001 0.000 1.025 276 A HN 0.842 nan 8.150 nan 0.000 0.490 277 T N -1.125 113.441 114.554 0.020 0.000 2.816 277 T HA 0.489 4.896 4.350 0.094 0.000 0.282 277 T C 1.371 176.079 174.700 0.013 0.000 0.993 277 T CA -0.031 62.080 62.100 0.019 0.000 0.994 277 T CB 0.966 69.846 68.868 0.019 0.000 1.025 277 T HN 1.222 nan 8.240 nan 0.000 0.529 278 A N 0.585 123.413 122.820 0.013 0.000 1.902 278 A HA -0.073 4.304 4.320 0.094 0.000 0.217 278 A C 2.172 179.763 177.584 0.010 0.000 1.181 278 A CA 1.741 53.784 52.037 0.010 0.000 0.623 278 A CB -1.087 17.919 19.000 0.010 0.000 0.818 278 A HN 0.914 nan 8.150 nan 0.000 0.443 279 E N 0.077 120.284 120.200 0.013 0.000 2.077 279 E HA -0.197 4.209 4.350 0.094 0.000 0.193 279 E C 2.162 178.772 176.600 0.017 0.000 0.989 279 E CA 1.583 57.992 56.400 0.014 0.000 0.800 279 E CB -0.341 29.368 29.700 0.015 0.000 0.746 279 E HN 0.763 nan 8.360 nan 0.000 0.452 280 Q N -0.016 119.794 119.800 0.018 0.000 2.084 280 Q HA -0.107 4.289 4.340 0.094 0.000 0.202 280 Q C 2.237 178.247 176.000 0.017 0.000 0.978 280 Q CA 1.296 57.111 55.803 0.020 0.000 0.844 280 Q CB -0.025 28.726 28.738 0.023 0.000 0.898 280 Q HN 0.162 nan 8.270 nan 0.000 0.426 281 V N 0.841 120.761 119.914 0.010 0.000 2.295 281 V HA -0.290 3.886 4.120 0.094 0.000 0.246 281 V C 2.264 178.364 176.094 0.009 0.000 1.049 281 V CA 1.855 64.158 62.300 0.005 0.000 1.024 281 V CB -0.989 30.832 31.823 -0.003 0.000 0.648 281 V HN 0.411 nan 8.190 nan 0.000 0.447 282 A N 0.145 122.971 122.820 0.010 0.000 1.908 282 A HA -0.293 4.083 4.320 0.094 0.000 0.218 282 A C 2.225 179.819 177.584 0.017 0.000 1.181 282 A CA 2.445 54.489 52.037 0.011 0.000 0.627 282 A CB -0.517 18.489 19.000 0.010 0.000 0.818 282 A HN 0.484 nan 8.150 nan 0.000 0.445 283 K N 0.188 120.602 120.400 0.022 0.000 2.097 283 K HA 0.076 4.452 4.320 0.094 0.000 0.205 283 K C 1.916 178.541 176.600 0.041 0.000 1.050 283 K CA 1.565 57.871 56.287 0.032 0.000 0.938 283 K CB -0.562 31.958 32.500 0.034 0.000 0.718 283 K HN 0.313 nan 8.250 nan 0.000 0.442 284 A N 0.835 123.676 122.820 0.035 0.000 1.933 284 A HA -0.148 4.228 4.320 0.094 0.000 0.218 284 A C 1.919 179.526 177.584 0.039 0.000 1.175 284 A CA 1.721 53.782 52.037 0.040 0.000 0.628 284 A CB -0.409 18.607 19.000 0.026 0.000 0.814 284 A HN 0.369 nan 8.150 nan 0.000 0.444 285 K N -0.322 120.092 120.400 0.025 0.000 2.097 285 K HA -0.132 4.244 4.320 0.094 0.000 0.206 285 K C 1.381 177.992 176.600 0.019 0.000 1.049 285 K CA 1.417 57.715 56.287 0.018 0.000 0.933 285 K CB -0.184 32.322 32.500 0.009 0.000 0.717 285 K HN 0.378 nan 8.250 nan 0.000 0.442 286 D N 0.958 121.370 120.400 0.021 0.000 2.144 286 D HA -0.111 4.586 4.640 0.094 0.000 0.200 286 D C 1.879 178.192 176.300 0.023 0.000 0.978 286 D CA 0.922 54.928 54.000 0.010 0.000 0.833 286 D CB -0.111 40.697 40.800 0.013 0.000 0.961 286 D HN 0.122 nan 8.370 nan 0.000 0.470 287 L N 0.611 121.889 121.223 0.091 0.000 2.083 287 L HA -0.132 4.265 4.340 0.094 0.000 0.209 287 L C 2.486 179.465 176.870 0.182 0.000 1.083 287 L CA 0.940 55.909 54.840 0.215 0.000 0.752 287 L CB -0.391 41.801 42.059 0.222 0.000 0.899 287 L HN -0.029 nan 8.230 nan 0.000 0.433 288 K N 0.923 121.382 120.400 0.099 0.000 2.026 288 K HA -0.180 4.196 4.320 0.094 0.000 0.208 288 K C 2.095 178.713 176.600 0.030 0.000 1.048 288 K CA 1.607 57.940 56.287 0.077 0.000 0.929 288 K CB -0.108 32.420 32.500 0.047 0.000 0.713 288 K HN 0.251 nan 8.250 nan 0.000 0.439 289 A N 1.568 124.382 122.820 -0.009 0.000 1.883 289 A HA -0.187 4.189 4.320 0.094 0.000 0.217 289 A C 2.102 179.612 177.584 -0.124 0.000 1.186 289 A CA 1.932 53.939 52.037 -0.050 0.000 0.624 289 A CB -0.346 18.623 19.000 -0.052 0.000 0.822 289 A HN 0.382 nan 8.150 nan 0.000 0.444 290 K N -2.076 118.178 120.400 -0.243 0.000 2.116 290 K HA 0.031 4.407 4.320 0.094 0.000 0.203 290 K C 0.971 177.177 176.600 -0.658 0.000 1.052 290 K CA 1.389 57.337 56.287 -0.563 0.000 0.952 290 K CB -0.095 31.806 32.500 -0.999 0.000 0.729 290 K HN 0.533 nan 8.250 nan 0.000 0.446 291 F N -0.848 119.117 119.950 0.025 0.000 2.746 291 F HA 0.254 4.838 4.527 0.095 0.000 0.313 291 F C 0.730 176.551 175.800 0.035 0.000 1.095 291 F CA -0.041 57.978 58.000 0.031 0.000 1.224 291 F CB 0.656 39.678 39.000 0.035 0.000 1.060 291 F HN -0.212 nan 8.300 nan 0.000 0.584 292 L N -0.508 120.816 121.223 0.170 0.000 3.193 292 L HA 0.359 4.755 4.340 0.094 0.000 0.305 292 L C -0.183 176.734 176.870 0.077 0.000 1.299 292 L CA 0.101 55.018 54.840 0.128 0.000 0.904 292 L CB 0.272 42.412 42.059 0.134 0.000 1.331 292 L HN -0.112 nan 8.230 nan 0.000 0.588 293 S N 0.000 115.730 115.700 0.051 0.000 2.498 293 S HA 0.000 4.526 4.470 0.094 0.000 0.327 293 S CA 0.000 58.217 58.200 0.029 0.000 1.107 293 S CB 0.000 63.204 63.200 0.007 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517