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 1epr_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQXKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.678 174.600 0.130 0.000 1.055 -2 S CA 0.000 58.245 58.200 0.074 0.000 1.107 -2 S CB 0.000 63.236 63.200 0.060 0.000 0.593 -1 T N -1.366 113.269 114.554 0.134 0.000 2.841 -1 T HA 0.919 5.255 4.350 -0.023 0.000 0.296 -1 T C -0.251 174.607 174.700 0.264 0.000 1.166 -1 T CA -0.362 61.887 62.100 0.247 0.000 1.007 -1 T CB 1.758 70.727 68.868 0.168 0.000 1.253 -1 T HN 1.257 nan 8.240 nan 0.000 0.511 0 G N -0.423 108.635 108.800 0.430 0.000 2.642 0 G HA2 0.689 4.635 3.960 -0.023 0.000 0.293 0 G HA3 0.689 4.635 3.960 -0.023 0.000 0.293 0 G C -1.219 173.985 174.900 0.508 0.000 1.341 0 G CA -0.520 44.822 45.100 0.404 0.000 0.916 0 G HN 1.329 nan 8.290 nan 0.000 0.474 1 S N -1.162 114.766 115.700 0.380 0.000 2.543 1 S HA 0.793 5.249 4.470 -0.023 0.000 0.271 1 S C -0.945 173.803 174.600 0.247 0.000 1.148 1 S CA 0.167 58.577 58.200 0.350 0.000 0.914 1 S CB 1.421 64.834 63.200 0.356 0.000 1.096 1 S HN 2.175 nan 8.310 nan 0.000 0.471 2 A N 3.117 126.070 122.820 0.221 0.000 2.437 2 A HA 0.699 5.005 4.320 -0.023 0.000 0.293 2 A C -0.146 177.493 177.584 0.091 0.000 1.038 2 A CA -0.669 51.455 52.037 0.145 0.000 0.708 2 A CB 1.320 20.413 19.000 0.154 0.000 1.251 2 A HN 0.811 nan 8.150 nan 0.000 0.409 3 T N 2.255 116.842 114.554 0.054 0.000 2.867 3 T HA 0.370 4.706 4.350 -0.023 0.000 0.297 3 T C 0.437 175.138 174.700 0.002 0.000 0.989 3 T CA 0.950 63.068 62.100 0.029 0.000 1.159 3 T CB 0.400 69.285 68.868 0.028 0.000 0.928 3 T HN 0.763 nan 8.240 nan 0.000 0.538 4 T N 2.630 117.192 114.554 0.014 0.000 2.885 4 T HA 0.582 4.918 4.350 -0.023 0.000 0.285 4 T C -0.786 173.991 174.700 0.130 0.000 1.019 4 T CA -0.601 61.521 62.100 0.036 0.000 1.010 4 T CB 1.021 69.933 68.868 0.074 0.000 1.022 4 T HN 0.553 nan 8.240 nan 0.000 0.466 5 T N 6.597 121.238 114.554 0.145 0.000 2.949 5 T HA 0.466 4.802 4.350 -0.023 0.000 0.300 5 T C -2.828 171.871 174.700 -0.001 0.000 0.988 5 T CA -1.043 61.106 62.100 0.083 0.000 0.993 5 T CB 1.626 70.502 68.868 0.014 0.000 0.984 5 T HN 0.483 nan 8.240 nan 0.000 0.442 6 P HA 0.037 nan 4.420 nan 0.000 0.261 6 P C 1.009 178.190 177.300 -0.198 0.000 1.173 6 P CA -0.005 62.854 63.100 -0.403 0.000 0.760 6 P CB 0.498 32.007 31.700 -0.319 0.000 0.783 7 I N 0.149 120.609 120.570 -0.182 0.000 2.876 7 I HA 0.010 4.166 4.170 -0.023 0.000 0.264 7 I C 0.352 176.417 176.117 -0.086 0.000 1.204 7 I CA 0.650 61.893 61.300 -0.096 0.000 1.485 7 I CB -0.395 37.568 38.000 -0.061 0.000 1.103 7 I HN 0.199 nan 8.210 nan 0.000 0.446 8 D N -0.049 120.288 120.400 -0.104 0.000 2.744 8 D HA 0.173 4.799 4.640 -0.023 0.000 0.304 8 D C 0.508 176.735 176.300 -0.121 0.000 1.179 8 D CA -0.067 53.877 54.000 -0.093 0.000 1.024 8 D CB 0.688 41.449 40.800 -0.065 0.000 1.453 8 D HN -0.036 nan 8.370 nan 0.000 0.529 9 S N -1.178 114.439 115.700 -0.139 0.000 2.603 9 S HA 0.081 4.537 4.470 -0.023 0.000 0.220 9 S C 1.309 175.772 174.600 -0.228 0.000 0.967 9 S CA -0.099 57.973 58.200 -0.213 0.000 0.920 9 S CB -0.624 62.431 63.200 -0.243 0.000 0.773 9 S HN 0.472 nan 8.310 nan 0.000 0.529 10 L N 0.569 121.696 121.223 -0.161 0.000 2.585 10 L HA 0.204 4.530 4.340 -0.023 0.000 0.226 10 L C -0.140 176.631 176.870 -0.165 0.000 1.113 10 L CA 0.008 54.691 54.840 -0.262 0.000 0.876 10 L CB -0.334 41.572 42.059 -0.255 0.000 1.072 10 L HN 0.140 nan 8.230 nan 0.000 0.468 11 D N 0.116 120.475 120.400 -0.068 0.000 2.800 11 D HA -0.224 4.402 4.640 -0.023 0.000 0.232 11 D C 0.809 177.142 176.300 0.055 0.000 1.137 11 D CA 0.746 54.676 54.000 -0.116 0.000 0.718 11 D CB -0.891 39.907 40.800 -0.005 0.000 1.084 11 D HN 0.301 nan 8.370 nan 0.000 0.432 12 D N -0.762 119.696 120.400 0.097 0.000 2.144 12 D HA 0.026 4.652 4.640 -0.023 0.000 0.199 12 D C 1.038 177.403 176.300 0.108 0.000 0.984 12 D CA 1.805 55.933 54.000 0.213 0.000 0.834 12 D CB 0.342 41.234 40.800 0.154 0.000 0.955 12 D HN 0.531 nan 8.370 nan 0.000 0.465 13 A N -1.113 121.687 122.820 -0.033 0.000 2.599 13 A HA 0.562 4.868 4.320 -0.023 0.000 0.290 13 A C -1.905 175.559 177.584 -0.201 0.000 1.101 13 A CA -0.663 51.382 52.037 0.013 0.000 0.674 13 A CB 0.832 19.878 19.000 0.077 0.000 1.277 13 A HN 0.001 nan 8.150 nan 0.000 0.419 14 Y N 0.000 120.344 120.300 0.073 0.000 2.376 14 Y HA 0.628 5.163 4.550 -0.025 0.000 0.340 14 Y C 0.345 176.247 175.900 0.003 0.000 0.965 14 Y CA -0.559 57.566 58.100 0.042 0.000 1.078 14 Y CB 1.789 40.292 38.460 0.072 0.000 1.193 14 Y HN 0.736 nan 8.280 nan 0.000 0.452 15 I N -0.563 120.055 120.570 0.080 0.000 2.648 15 I HA 0.906 5.062 4.170 -0.023 0.000 0.304 15 I C -0.852 175.197 176.117 -0.114 0.000 1.009 15 I CA -0.684 60.608 61.300 -0.013 0.000 1.114 15 I CB 2.398 40.387 38.000 -0.019 0.000 1.293 15 I HN 0.469 nan 8.210 nan 0.000 0.449 16 T N 3.625 118.042 114.554 -0.228 0.000 2.991 16 T HA 0.415 4.751 4.350 -0.023 0.000 0.303 16 T C -2.843 171.772 174.700 -0.142 0.000 1.015 16 T CA -1.142 60.757 62.100 -0.335 0.000 1.007 16 T CB 1.713 69.970 68.868 -1.019 0.000 1.034 16 T HN 0.478 nan 8.240 nan 0.000 0.446 17 P HA 0.211 nan 4.420 nan 0.000 0.262 17 P C -0.530 176.757 177.300 -0.022 0.000 1.199 17 P CA -0.233 62.844 63.100 -0.039 0.000 0.763 17 P CB 0.478 32.162 31.700 -0.026 0.000 0.790 18 V N 3.416 123.310 119.914 -0.033 0.000 2.588 18 V HA 0.428 4.534 4.120 -0.023 0.000 0.304 18 V C -0.755 175.291 176.094 -0.081 0.000 1.042 18 V CA -0.878 61.375 62.300 -0.078 0.000 0.877 18 V CB 1.993 33.727 31.823 -0.148 0.000 0.996 18 V HN 0.176 nan 8.190 nan 0.000 0.425 19 Q N 5.613 125.370 119.800 -0.071 0.000 2.294 19 Q HA 0.612 4.938 4.340 -0.023 0.000 0.257 19 Q C -0.608 175.350 176.000 -0.070 0.000 0.955 19 Q CA 0.244 56.019 55.803 -0.047 0.000 0.936 19 Q CB 1.215 29.943 28.738 -0.018 0.000 1.188 19 Q HN 0.811 nan 8.270 nan 0.000 0.420 20 I N 2.382 122.912 120.570 -0.067 0.000 2.382 20 I HA 0.731 4.887 4.170 -0.023 0.000 0.286 20 I C 0.558 176.686 176.117 0.019 0.000 1.002 20 I CA -0.558 60.682 61.300 -0.099 0.000 1.135 20 I CB 1.167 38.993 38.000 -0.291 0.000 1.288 20 I HN 0.690 nan 8.210 nan 0.000 0.448 21 G N 4.344 113.166 108.800 0.036 0.000 2.631 21 G HA2 -0.103 3.843 3.960 -0.023 0.000 0.504 21 G HA3 -0.103 3.843 3.960 -0.023 0.000 0.504 21 G C -0.699 174.237 174.900 0.061 0.000 1.306 21 G CA -0.946 44.209 45.100 0.092 0.000 0.897 21 G HN 0.541 nan 8.290 nan 0.000 0.520 22 T N 2.944 117.532 114.554 0.057 0.000 2.841 22 T HA 0.734 5.070 4.350 -0.023 0.000 0.283 22 T C -2.238 172.481 174.700 0.032 0.000 1.000 22 T CA -0.172 61.952 62.100 0.039 0.000 0.977 22 T CB 1.999 70.888 68.868 0.035 0.000 0.979 22 T HN 0.900 nan 8.240 nan 0.000 0.446 23 P HA -0.150 nan 4.420 nan 0.000 0.268 23 P C -0.285 177.034 177.300 0.032 0.000 1.134 23 P CA 0.041 63.155 63.100 0.024 0.000 0.749 23 P CB 0.131 31.842 31.700 0.018 0.000 0.731 24 A N 3.882 126.720 122.820 0.029 0.000 2.546 24 A HA 0.029 4.335 4.320 -0.023 0.000 0.243 24 A C 0.558 178.164 177.584 0.036 0.000 1.063 24 A CA 0.096 52.151 52.037 0.030 0.000 0.757 24 A CB -0.352 18.658 19.000 0.017 0.000 0.991 24 A HN 0.588 nan 8.150 nan 0.000 0.503 25 Q N 1.499 121.331 119.800 0.055 0.000 2.303 25 Q HA 0.366 4.692 4.340 -0.023 0.000 0.257 25 Q C -0.601 175.417 176.000 0.030 0.000 0.941 25 Q CA -0.166 55.671 55.803 0.057 0.000 0.931 25 Q CB 1.409 30.215 28.738 0.114 0.000 1.215 25 Q HN 0.687 nan 8.270 nan 0.000 0.437 26 T N 3.727 118.291 114.554 0.015 0.000 2.728 26 T HA 0.400 4.736 4.350 -0.023 0.000 0.296 26 T C -0.532 174.165 174.700 -0.005 0.000 0.940 26 T CA -0.344 61.754 62.100 -0.003 0.000 1.013 26 T CB 0.183 69.048 68.868 -0.004 0.000 0.912 26 T HN 0.224 nan 8.240 nan 0.000 0.484 27 L N 3.939 125.149 121.223 -0.021 0.000 2.342 27 L HA 0.423 4.749 4.340 -0.023 0.000 0.271 27 L C 0.339 177.187 176.870 -0.036 0.000 1.008 27 L CA -0.446 54.379 54.840 -0.024 0.000 0.818 27 L CB 1.664 43.705 42.059 -0.031 0.000 1.296 27 L HN 0.558 nan 8.230 nan 0.000 0.427 28 N N 2.986 121.664 118.700 -0.037 0.000 2.500 28 N HA 0.447 5.173 4.740 -0.023 0.000 0.236 28 N C -1.234 174.253 175.510 -0.037 0.000 1.022 28 N CA -0.343 52.684 53.050 -0.038 0.000 0.935 28 N CB 0.572 39.035 38.487 -0.039 0.000 1.147 28 N HN 0.322 nan 8.380 nan 0.000 0.512 29 L N 1.077 122.291 121.223 -0.015 0.000 2.322 29 L HA 0.327 4.653 4.340 -0.023 0.000 0.279 29 L C 0.088 177.011 176.870 0.089 0.000 1.036 29 L CA -0.809 54.028 54.840 -0.006 0.000 0.807 29 L CB 1.361 43.419 42.059 -0.002 0.000 1.226 29 L HN 0.413 nan 8.230 nan 0.000 0.433 30 D N 2.757 123.185 120.400 0.045 0.000 2.393 30 D HA 0.134 4.760 4.640 -0.023 0.000 0.232 30 D C -0.507 175.904 176.300 0.184 0.000 1.192 30 D CA -0.356 53.711 54.000 0.111 0.000 0.882 30 D CB 0.317 41.151 40.800 0.057 0.000 1.038 30 D HN 0.001 nan 8.370 nan 0.000 0.499 31 F N 2.619 122.464 119.950 -0.176 0.000 2.557 31 F HA 0.129 4.642 4.527 -0.023 0.000 0.384 31 F C 0.982 176.699 175.800 -0.139 0.000 1.057 31 F CA -0.357 57.469 58.000 -0.291 0.000 1.169 31 F CB 0.280 38.877 39.000 -0.672 0.000 1.070 31 F HN 0.240 nan 8.300 nan 0.000 0.554 32 D N 1.983 122.382 120.400 -0.002 0.000 2.421 32 D HA 0.121 4.747 4.640 -0.023 0.000 0.254 32 D C 0.709 177.063 176.300 0.090 0.000 1.238 32 D CA -0.359 53.692 54.000 0.085 0.000 0.919 32 D CB 0.825 41.688 40.800 0.105 0.000 1.152 32 D HN 0.486 nan 8.370 nan 0.000 0.552 33 T N 0.053 114.680 114.554 0.121 0.000 3.252 33 T HA 0.201 4.537 4.350 -0.023 0.000 0.250 33 T C 1.307 176.262 174.700 0.426 0.000 1.123 33 T CA 0.186 62.400 62.100 0.190 0.000 1.006 33 T CB 0.095 68.958 68.868 -0.008 0.000 0.992 33 T HN 0.284 nan 8.240 nan 0.000 0.547 34 G N 0.625 109.664 108.800 0.399 0.000 3.393 34 G HA2 0.475 4.421 3.960 -0.023 0.000 0.255 34 G HA3 0.475 4.421 3.960 -0.023 0.000 0.255 34 G C 0.144 175.345 174.900 0.502 0.000 1.097 34 G CA 0.085 45.517 45.100 0.553 0.000 0.780 34 G HN 0.807 nan 8.290 nan 0.000 0.540 35 S N -1.667 114.242 115.700 0.350 0.000 2.643 35 S HA 0.608 5.064 4.470 -0.023 0.000 0.270 35 S C -0.367 174.332 174.600 0.165 0.000 1.166 35 S CA -0.250 58.115 58.200 0.275 0.000 0.815 35 S CB 1.610 65.062 63.200 0.420 0.000 1.139 35 S HN 0.117 nan 8.310 nan 0.000 0.472 36 S N 0.163 115.929 115.700 0.110 0.000 2.977 36 S HA 0.409 4.865 4.470 -0.023 0.000 0.250 36 S C -1.572 173.032 174.600 0.006 0.000 1.005 36 S CA -0.533 57.692 58.200 0.042 0.000 1.081 36 S CB -0.175 63.043 63.200 0.031 0.000 1.018 36 S HN 0.672 nan 8.310 nan 0.000 0.539 37 D N 1.694 122.109 120.400 0.025 0.000 2.391 37 D HA 0.328 4.954 4.640 -0.023 0.000 0.245 37 D C -0.738 175.506 176.300 -0.093 0.000 1.069 37 D CA -0.347 53.620 54.000 -0.054 0.000 0.831 37 D CB 1.420 42.191 40.800 -0.047 0.000 1.204 37 D HN 0.140 nan 8.370 nan 0.000 0.503 38 L N 4.845 125.960 121.223 -0.181 0.000 2.385 38 L HA 0.290 4.616 4.340 -0.023 0.000 0.285 38 L C -0.661 176.062 176.870 -0.244 0.000 1.125 38 L CA -0.476 54.217 54.840 -0.245 0.000 0.890 38 L CB -0.217 41.702 42.059 -0.234 0.000 1.251 38 L HN 0.423 nan 8.230 nan 0.000 0.445 39 W N 6.064 127.159 121.300 -0.342 0.000 2.666 39 W HA 0.684 5.330 4.660 -0.023 0.000 0.334 39 W C -1.469 174.960 176.519 -0.149 0.000 1.051 39 W CA -1.045 56.090 57.345 -0.351 0.000 1.224 39 W CB 0.848 29.974 29.460 -0.556 0.000 1.405 39 W HN 0.185 nan 8.180 nan 0.000 0.513 40 V N 0.368 120.401 119.914 0.198 0.000 3.001 40 V HA 0.575 4.681 4.120 -0.023 0.000 0.314 40 V C -0.639 175.665 176.094 0.349 0.000 1.099 40 V CA -1.435 60.942 62.300 0.128 0.000 0.989 40 V CB 1.732 33.586 31.823 0.053 0.000 1.040 40 V HN 0.484 nan 8.190 nan 0.000 0.434 41 F N 2.868 122.963 119.950 0.242 0.000 2.607 41 F HA 0.499 5.012 4.527 -0.024 0.000 0.374 41 F C 1.169 177.092 175.800 0.205 0.000 1.104 41 F CA 1.655 59.796 58.000 0.234 0.000 1.296 41 F CB 0.816 39.912 39.000 0.161 0.000 1.085 41 F HN 0.996 nan 8.300 nan 0.000 0.584 42 S N -0.041 115.846 115.700 0.313 0.000 2.671 42 S HA 0.371 4.827 4.470 -0.023 0.000 0.277 42 S C 0.469 175.145 174.600 0.126 0.000 1.165 42 S CA -0.199 58.130 58.200 0.215 0.000 0.822 42 S CB 1.180 64.508 63.200 0.213 0.000 1.150 42 S HN 0.530 nan 8.310 nan 0.000 0.479 43 S N -0.193 115.522 115.700 0.026 0.000 2.547 43 S HA 0.009 4.465 4.470 -0.023 0.000 0.235 43 S C 0.842 175.460 174.600 0.030 0.000 0.980 43 S CA 0.765 58.971 58.200 0.010 0.000 0.941 43 S CB -0.715 62.451 63.200 -0.056 0.000 0.763 43 S HN 0.757 nan 8.310 nan 0.000 0.532 44 E N 1.154 121.384 120.200 0.050 0.000 2.474 44 E HA 0.061 4.397 4.350 -0.023 0.000 0.194 44 E C -0.189 176.446 176.600 0.057 0.000 1.041 44 E CA 0.126 56.562 56.400 0.060 0.000 0.874 44 E CB 0.072 29.829 29.700 0.095 0.000 0.914 44 E HN 0.421 nan 8.360 nan 0.000 0.498 45 T N 2.296 116.895 114.554 0.076 0.000 2.901 45 T HA 0.048 4.384 4.350 -0.023 0.000 0.301 45 T C 0.466 175.204 174.700 0.063 0.000 1.012 45 T CA -0.134 62.005 62.100 0.064 0.000 1.135 45 T CB 1.038 69.972 68.868 0.110 0.000 0.936 45 T HN 0.165 nan 8.240 nan 0.000 0.539 46 T N 0.638 115.215 114.554 0.039 0.000 2.934 46 T HA 0.253 4.589 4.350 -0.023 0.000 0.306 46 T C 1.441 176.182 174.700 0.068 0.000 1.042 46 T CA -0.344 61.781 62.100 0.040 0.000 1.145 46 T CB 0.619 69.500 68.868 0.021 0.000 0.982 46 T HN 0.631 nan 8.240 nan 0.000 0.544 47 A N 3.239 126.094 122.820 0.059 0.000 1.970 47 A HA 0.086 4.392 4.320 -0.023 0.000 0.216 47 A C 2.542 180.170 177.584 0.074 0.000 1.170 47 A CA 1.125 53.204 52.037 0.069 0.000 0.645 47 A CB -0.909 18.120 19.000 0.050 0.000 0.816 47 A HN 1.240 nan 8.150 nan 0.000 0.447 48 S N -0.465 115.272 115.700 0.062 0.000 2.603 48 S HA -0.008 4.448 4.470 -0.023 0.000 0.229 48 S C 0.959 175.609 174.600 0.083 0.000 0.972 48 S CA 1.079 59.316 58.200 0.060 0.000 0.935 48 S CB -0.184 63.042 63.200 0.044 0.000 0.769 48 S HN 0.661 nan 8.310 nan 0.000 0.536 49 E N 0.201 120.468 120.200 0.111 0.000 2.526 49 E HA 0.248 4.584 4.350 -0.023 0.000 0.208 49 E C -0.799 175.958 176.600 0.262 0.000 0.997 49 E CA -0.123 56.372 56.400 0.159 0.000 0.961 49 E CB 1.163 30.942 29.700 0.131 0.000 1.030 49 E HN 0.324 nan 8.360 nan 0.000 0.483 50 V N 1.783 121.831 119.914 0.223 0.000 2.581 50 V HA 0.257 4.363 4.120 -0.023 0.000 0.303 50 V C -0.274 175.884 176.094 0.107 0.000 1.041 50 V CA -0.613 61.831 62.300 0.240 0.000 0.907 50 V CB 1.787 33.749 31.823 0.232 0.000 0.994 50 V HN 0.077 nan 8.190 nan 0.000 0.442 51 D N 2.359 122.776 120.400 0.030 0.000 3.407 51 D HA 0.343 4.969 4.640 -0.023 0.000 0.291 51 D C 0.623 176.892 176.300 -0.052 0.000 1.309 51 D CA 0.549 54.553 54.000 0.006 0.000 0.747 51 D CB 0.464 41.288 40.800 0.040 0.000 1.343 51 D HN 0.848 nan 8.370 nan 0.000 0.631 52 G N 0.904 109.666 108.800 -0.063 0.000 2.284 52 G HA2 -0.269 3.677 3.960 -0.023 0.000 0.216 52 G HA3 -0.269 3.677 3.960 -0.023 0.000 0.216 52 G C 0.384 175.216 174.900 -0.113 0.000 1.009 52 G CA -0.006 45.052 45.100 -0.069 0.000 0.625 52 G HN 0.469 nan 8.290 nan 0.000 0.501 53 Q N 1.375 121.049 119.800 -0.210 0.000 2.469 53 Q HA 0.471 4.797 4.340 -0.023 0.000 0.279 53 Q C 0.508 176.415 176.000 -0.155 0.000 1.097 53 Q CA 1.284 56.905 55.803 -0.303 0.000 0.951 53 Q CB 0.322 28.597 28.738 -0.772 0.000 1.297 53 Q HN 0.307 nan 8.270 nan 0.000 0.465 54 T N 2.055 116.543 114.554 -0.111 0.000 2.882 54 T HA 0.573 4.909 4.350 -0.023 0.000 0.287 54 T C -0.012 174.716 174.700 0.045 0.000 0.992 54 T CA -0.619 61.467 62.100 -0.023 0.000 1.076 54 T CB 0.214 69.073 68.868 -0.014 0.000 0.961 54 T HN 0.481 nan 8.240 nan 0.000 0.490 55 I N 0.154 120.775 120.570 0.086 0.000 2.562 55 I HA 0.597 4.753 4.170 -0.023 0.000 0.301 55 I C -0.883 175.339 176.117 0.176 0.000 1.003 55 I CA -1.420 59.978 61.300 0.163 0.000 1.127 55 I CB 1.254 39.342 38.000 0.147 0.000 1.304 55 I HN 0.437 nan 8.210 nan 0.000 0.446 56 Y N 4.000 124.335 120.300 0.057 0.000 2.393 56 Y HA 0.397 4.933 4.550 -0.023 0.000 0.338 56 Y C -0.419 175.466 175.900 -0.026 0.000 1.029 56 Y CA -0.402 57.699 58.100 0.002 0.000 1.239 56 Y CB 0.813 39.270 38.460 -0.004 0.000 1.170 56 Y HN 0.630 nan 8.280 nan 0.000 0.515 57 T N 10.167 124.486 114.554 -0.393 0.000 2.801 57 T HA 0.227 4.563 4.350 -0.023 0.000 0.306 57 T C -2.031 172.204 174.700 -0.774 0.000 1.020 57 T CA -1.259 60.546 62.100 -0.492 0.000 0.948 57 T CB 1.290 70.028 68.868 -0.216 0.000 0.962 57 T HN 0.483 nan 8.240 nan 0.000 0.465 58 P HA -0.081 nan 4.420 nan 0.000 0.218 58 P C 1.850 178.917 177.300 -0.388 0.000 1.152 58 P CA 0.599 63.156 63.100 -0.905 0.000 0.826 58 P CB 0.082 31.067 31.700 -1.191 0.000 0.790 59 S N -0.273 115.255 115.700 -0.287 0.000 2.419 59 S HA -0.144 4.312 4.470 -0.023 0.000 0.235 59 S C 1.863 176.403 174.600 -0.101 0.000 1.019 59 S CA 1.120 59.242 58.200 -0.129 0.000 0.982 59 S CB -0.946 62.200 63.200 -0.090 0.000 0.789 59 S HN 0.102 nan 8.310 nan 0.000 0.490 60 K N 1.009 121.329 120.400 -0.133 0.000 2.426 60 K HA 0.203 4.509 4.320 -0.023 0.000 0.193 60 K C 0.495 177.064 176.600 -0.052 0.000 1.028 60 K CA 0.124 56.364 56.287 -0.078 0.000 1.047 60 K CB 0.185 32.641 32.500 -0.074 0.000 0.821 60 K HN 0.393 nan 8.250 nan 0.000 0.513 61 S N 0.594 116.256 115.700 -0.063 0.000 2.508 61 S HA 0.067 4.523 4.470 -0.023 0.000 0.284 61 S C 0.660 175.268 174.600 0.013 0.000 1.192 61 S CA -0.740 57.459 58.200 -0.000 0.000 1.070 61 S CB 1.342 64.572 63.200 0.051 0.000 1.004 61 S HN 0.275 nan 8.310 nan 0.000 0.493 62 T N 2.467 117.036 114.554 0.025 0.000 3.473 62 T HA 0.520 4.856 4.350 -0.023 0.000 0.247 62 T C 0.729 175.453 174.700 0.041 0.000 1.010 62 T CA 0.148 62.265 62.100 0.027 0.000 0.940 62 T CB -1.508 67.373 68.868 0.023 0.000 1.068 62 T HN 1.759 nan 8.240 nan 0.000 0.604 63 A N 0.882 123.770 122.820 0.113 0.000 2.443 63 A HA -0.044 4.262 4.320 -0.023 0.000 0.685 63 A C -0.113 177.587 177.584 0.193 0.000 0.261 63 A CA 0.152 52.298 52.037 0.181 0.000 0.268 63 A CB -0.712 18.379 19.000 0.151 0.000 3.947 63 A HN 0.658 nan 8.150 nan 0.000 0.548 64 K N 1.964 122.506 120.400 0.237 0.000 2.482 64 K HA 0.513 4.819 4.320 -0.023 0.000 0.251 64 K C -0.383 176.298 176.600 0.134 0.000 0.936 64 K CA -0.824 55.563 56.287 0.166 0.000 0.791 64 K CB 2.192 34.745 32.500 0.088 0.000 1.213 64 K HN 0.699 nan 8.250 nan 0.000 0.428 65 L N 3.620 124.859 121.223 0.026 0.000 2.540 65 L HA -0.000 4.326 4.340 -0.023 0.000 0.276 65 L C -0.381 176.378 176.870 -0.185 0.000 1.212 65 L CA -0.172 54.505 54.840 -0.272 0.000 0.893 65 L CB 0.260 42.204 42.059 -0.192 0.000 1.138 65 L HN 0.459 nan 8.230 nan 0.000 0.491 66 L N 5.198 126.275 121.223 -0.244 0.000 2.302 66 L HA 0.169 4.495 4.340 -0.023 0.000 0.285 66 L C 0.201 177.009 176.870 -0.104 0.000 1.090 66 L CA 0.142 54.913 54.840 -0.115 0.000 0.866 66 L CB 0.635 42.649 42.059 -0.076 0.000 1.244 66 L HN 0.559 nan 8.230 nan 0.000 0.435 67 S N 3.338 118.994 115.700 -0.074 0.000 2.516 67 S HA 0.473 4.929 4.470 -0.023 0.000 0.282 67 S C 1.326 175.901 174.600 -0.042 0.000 1.286 67 S CA -0.027 58.136 58.200 -0.060 0.000 1.066 67 S CB 0.713 63.888 63.200 -0.041 0.000 0.884 67 S HN 1.082 nan 8.310 nan 0.000 0.491 68 G N 1.717 110.493 108.800 -0.040 0.000 2.253 68 G HA2 -0.180 3.766 3.960 -0.023 0.000 0.251 68 G HA3 -0.180 3.766 3.960 -0.023 0.000 0.251 68 G C 0.253 175.143 174.900 -0.016 0.000 0.998 68 G CA -0.190 44.895 45.100 -0.026 0.000 0.621 68 G HN 1.398 nan 8.290 nan 0.000 0.524 69 A N 0.954 123.766 122.820 -0.013 0.000 2.454 69 A HA 0.689 4.995 4.320 -0.023 0.000 0.260 69 A C 0.756 178.367 177.584 0.046 0.000 1.106 69 A CA 1.453 53.500 52.037 0.017 0.000 0.780 69 A CB 0.198 19.209 19.000 0.019 0.000 1.044 69 A HN 1.794 nan 8.150 nan 0.000 0.498 70 T N 0.236 114.829 114.554 0.065 0.000 2.916 70 T HA 0.827 5.163 4.350 -0.023 0.000 0.292 70 T C -0.588 174.218 174.700 0.178 0.000 1.064 70 T CA -0.727 61.420 62.100 0.079 0.000 1.011 70 T CB 1.614 70.464 68.868 -0.029 0.000 1.152 70 T HN 1.287 nan 8.240 nan 0.000 0.510 71 W N -0.197 121.073 121.300 -0.049 0.000 3.033 71 W HA 0.783 5.429 4.660 -0.023 0.000 0.336 71 W C -1.631 174.832 176.519 -0.093 0.000 1.173 71 W CA -1.252 56.056 57.345 -0.060 0.000 1.185 71 W CB 1.142 30.575 29.460 -0.046 0.000 1.425 71 W HN 0.851 nan 8.180 nan 0.000 0.536 72 S N 2.426 118.088 115.700 -0.064 0.000 2.541 72 S HA 0.771 5.227 4.470 -0.023 0.000 0.280 72 S C -1.574 173.011 174.600 -0.024 0.000 1.112 72 S CA -0.639 57.414 58.200 -0.245 0.000 0.925 72 S CB 1.543 64.607 63.200 -0.227 0.000 1.067 72 S HN 0.545 nan 8.310 nan 0.000 0.479 73 I N 3.229 123.748 120.570 -0.085 0.000 2.802 73 I HA 0.696 4.852 4.170 -0.023 0.000 0.298 73 I C -1.077 174.919 176.117 -0.202 0.000 1.176 73 I CA -0.253 60.987 61.300 -0.100 0.000 1.025 73 I CB 2.193 40.167 38.000 -0.043 0.000 1.243 73 I HN 0.774 nan 8.210 nan 0.000 0.424 74 S N 4.702 120.258 115.700 -0.240 0.000 2.541 74 S HA 0.648 5.104 4.470 -0.023 0.000 0.280 74 S C -1.276 173.189 174.600 -0.223 0.000 1.112 74 S CA -0.627 57.474 58.200 -0.164 0.000 0.925 74 S CB 1.456 64.635 63.200 -0.035 0.000 1.067 74 S HN 0.515 nan 8.310 nan 0.000 0.479 75 Y N 0.807 121.212 120.300 0.176 0.000 2.565 75 Y HA 0.635 5.171 4.550 -0.023 0.000 0.325 75 Y C 1.873 177.845 175.900 0.119 0.000 1.221 75 Y CA -0.218 57.993 58.100 0.184 0.000 1.316 75 Y CB 0.633 39.238 38.460 0.243 0.000 1.404 75 Y HN 0.831 nan 8.280 nan 0.000 0.527 76 G N -0.427 108.550 108.800 0.295 0.000 2.471 76 G HA2 -0.195 3.751 3.960 -0.023 0.000 0.219 76 G HA3 -0.195 3.751 3.960 -0.023 0.000 0.219 76 G C 0.604 175.561 174.900 0.095 0.000 1.125 76 G CA 0.972 46.159 45.100 0.145 0.000 0.775 76 G HN 0.734 nan 8.290 nan 0.000 0.548 77 D N -1.324 119.149 120.400 0.121 0.000 2.339 77 D HA 0.262 4.888 4.640 -0.023 0.000 0.217 77 D C 1.662 177.996 176.300 0.058 0.000 1.050 77 D CA 0.479 54.514 54.000 0.058 0.000 0.856 77 D CB -0.320 40.497 40.800 0.028 0.000 0.922 77 D HN 0.384 nan 8.370 nan 0.000 0.518 78 G N 0.014 108.875 108.800 0.102 0.000 2.175 78 G HA2 -0.276 3.670 3.960 -0.023 0.000 0.244 78 G HA3 -0.276 3.670 3.960 -0.023 0.000 0.244 78 G C 0.467 175.425 174.900 0.097 0.000 0.982 78 G CA 0.325 45.472 45.100 0.078 0.000 0.641 78 G HN 0.790 nan 8.290 nan 0.000 0.527 79 S N -0.224 115.559 115.700 0.139 0.000 2.655 79 S HA 0.865 5.321 4.470 -0.023 0.000 0.265 79 S C 0.231 175.073 174.600 0.403 0.000 1.240 79 S CA 0.821 59.122 58.200 0.168 0.000 0.986 79 S CB 2.063 65.183 63.200 -0.133 0.000 0.985 79 S HN 2.069 nan 8.310 nan 0.000 0.562 80 S N -0.746 114.779 115.700 -0.293 0.000 2.611 80 S HA 0.716 5.172 4.470 -0.023 0.000 0.270 80 S C -0.926 173.138 174.600 -0.893 0.000 1.131 80 S CA -0.468 57.373 58.200 -0.599 0.000 0.826 80 S CB 0.754 63.350 63.200 -1.006 0.000 1.095 80 S HN 1.908 nan 8.310 nan 0.000 0.461 81 S N -0.494 114.590 115.700 -1.027 0.000 2.625 81 S HA 1.040 5.496 4.470 -0.023 0.000 0.271 81 S C 0.060 174.003 174.600 -1.095 0.000 1.161 81 S CA -0.199 57.177 58.200 -1.373 0.000 0.820 81 S CB 1.014 63.756 63.200 -0.763 0.000 1.137 81 S HN 2.544 nan 8.310 nan 0.000 0.470 82 G N 0.675 108.833 108.800 -1.070 0.000 2.441 82 G HA2 0.432 4.378 3.960 -0.023 0.000 0.222 82 G HA3 0.432 4.378 3.960 -0.023 0.000 0.222 82 G C -2.125 172.682 174.900 -0.154 0.000 1.254 82 G CA 0.186 45.055 45.100 -0.384 0.000 0.959 82 G HN 1.176 nan 8.290 nan 0.000 0.474 83 D N -1.773 118.738 120.400 0.185 0.000 2.727 83 D HA 0.706 5.332 4.640 -0.023 0.000 0.264 83 D C -0.747 175.748 176.300 0.326 0.000 1.101 83 D CA -0.873 53.253 54.000 0.209 0.000 1.122 83 D CB 1.583 42.424 40.800 0.068 0.000 1.390 83 D HN 0.834 nan 8.370 nan 0.000 0.606 84 V N 0.173 120.145 119.914 0.096 0.000 2.569 84 V HA 0.375 4.481 4.120 -0.023 0.000 0.301 84 V C -1.384 174.628 176.094 -0.137 0.000 1.044 84 V CA -0.748 61.607 62.300 0.092 0.000 0.874 84 V CB 0.885 32.759 31.823 0.085 0.000 1.002 84 V HN 0.487 nan 8.190 nan 0.000 0.424 85 Y N 1.760 122.128 120.300 0.114 0.000 2.496 85 Y HA 0.679 5.215 4.550 -0.023 0.000 0.331 85 Y C 0.987 176.923 175.900 0.062 0.000 1.140 85 Y CA -0.681 57.483 58.100 0.108 0.000 1.166 85 Y CB 1.964 40.539 38.460 0.192 0.000 1.249 85 Y HN 0.709 nan 8.280 nan 0.000 0.479 86 T N -1.071 113.596 114.554 0.188 0.000 2.902 86 T HA 0.668 5.004 4.350 -0.023 0.000 0.283 86 T C -1.023 173.768 174.700 0.150 0.000 1.009 86 T CA -0.508 61.667 62.100 0.124 0.000 1.051 86 T CB 1.958 70.865 68.868 0.064 0.000 0.999 86 T HN 0.586 nan 8.240 nan 0.000 0.474 87 D N -0.182 120.273 120.400 0.091 0.000 2.710 87 D HA 0.275 4.901 4.640 -0.023 0.000 0.276 87 D C -1.040 175.282 176.300 0.037 0.000 1.267 87 D CA -0.381 53.669 54.000 0.084 0.000 0.772 87 D CB 2.067 42.939 40.800 0.119 0.000 1.299 87 D HN 0.598 nan 8.370 nan 0.000 0.421 88 T N 0.776 115.352 114.554 0.038 0.000 2.834 88 T HA 0.466 4.802 4.350 -0.023 0.000 0.298 88 T C -0.109 174.595 174.700 0.008 0.000 0.966 88 T CA -0.148 61.968 62.100 0.027 0.000 1.141 88 T CB 0.532 69.419 68.868 0.031 0.000 0.905 88 T HN 0.131 nan 8.240 nan 0.000 0.535 89 V N 3.105 123.036 119.914 0.028 0.000 2.588 89 V HA 0.565 4.671 4.120 -0.023 0.000 0.304 89 V C -0.089 176.042 176.094 0.060 0.000 1.042 89 V CA -0.758 61.541 62.300 -0.003 0.000 0.877 89 V CB 2.287 34.100 31.823 -0.016 0.000 0.996 89 V HN 0.850 nan 8.190 nan 0.000 0.425 90 S N 2.814 118.497 115.700 -0.028 0.000 2.561 90 S HA 0.735 5.191 4.470 -0.023 0.000 0.303 90 S C -0.812 173.740 174.600 -0.079 0.000 1.110 90 S CA -0.442 57.765 58.200 0.011 0.000 1.034 90 S CB 1.747 64.959 63.200 0.019 0.000 1.010 90 S HN 0.479 nan 8.310 nan 0.000 0.482 91 V N 2.838 122.722 119.914 -0.050 0.000 2.409 91 V HA 0.575 4.681 4.120 -0.023 0.000 0.290 91 V C 0.816 176.976 176.094 0.111 0.000 1.017 91 V CA -0.183 62.079 62.300 -0.063 0.000 0.841 91 V CB 0.892 32.514 31.823 -0.334 0.000 1.003 91 V HN 1.190 nan 8.190 nan 0.000 0.426 92 G N 3.661 112.532 108.800 0.118 0.000 2.305 92 G HA2 0.046 3.992 3.960 -0.023 0.000 0.287 92 G HA3 0.046 3.992 3.960 -0.023 0.000 0.287 92 G C 1.177 176.166 174.900 0.148 0.000 1.036 92 G CA 0.834 46.028 45.100 0.157 0.000 0.887 92 G HN 2.317 nan 8.290 nan 0.000 0.505 93 G N -2.237 106.627 108.800 0.108 0.000 2.176 93 G HA2 -0.031 3.915 3.960 -0.023 0.000 0.253 93 G HA3 -0.031 3.915 3.960 -0.023 0.000 0.253 93 G C 0.421 175.384 174.900 0.106 0.000 0.979 93 G CA 0.566 45.721 45.100 0.092 0.000 0.641 93 G HN 1.901 nan 8.290 nan 0.000 0.530 94 L N 2.726 124.036 121.223 0.144 0.000 2.255 94 L HA 0.741 5.067 4.340 -0.023 0.000 0.289 94 L C 0.138 177.105 176.870 0.162 0.000 1.046 94 L CA -0.193 54.737 54.840 0.150 0.000 0.816 94 L CB 1.126 43.302 42.059 0.194 0.000 1.197 94 L HN 0.076 nan 8.230 nan 0.000 0.427 95 T N 4.495 119.103 114.554 0.090 0.000 2.794 95 T HA 0.652 4.988 4.350 -0.023 0.000 0.280 95 T C -0.520 174.196 174.700 0.027 0.000 0.987 95 T CA -0.409 61.740 62.100 0.081 0.000 0.993 95 T CB 1.556 70.454 68.868 0.050 0.000 0.939 95 T HN 0.334 nan 8.240 nan 0.000 0.449 96 V N 3.432 123.377 119.914 0.052 0.000 2.680 96 V HA 0.652 4.758 4.120 -0.023 0.000 0.309 96 V C 0.490 176.588 176.094 0.007 0.000 1.052 96 V CA -0.930 61.351 62.300 -0.032 0.000 0.908 96 V CB 2.205 33.956 31.823 -0.119 0.000 1.001 96 V HN 1.108 nan 8.190 nan 0.000 0.431 97 T N -0.135 114.411 114.554 -0.014 0.000 2.952 97 T HA 0.606 4.942 4.350 -0.023 0.000 0.286 97 T C 1.009 175.707 174.700 -0.003 0.000 1.024 97 T CA 0.080 62.180 62.100 0.001 0.000 1.029 97 T CB 1.489 70.358 68.868 0.001 0.000 1.094 97 T HN 1.849 nan 8.240 nan 0.000 0.515 98 G N 0.897 109.704 108.800 0.012 0.000 2.361 98 G HA2 -0.287 3.659 3.960 -0.023 0.000 0.294 98 G HA3 -0.287 3.659 3.960 -0.023 0.000 0.294 98 G C -0.001 174.899 174.900 0.001 0.000 1.004 98 G CA 0.800 45.908 45.100 0.012 0.000 0.870 98 G HN 1.145 nan 8.290 nan 0.000 0.510 99 Q N 0.140 119.942 119.800 0.003 0.000 2.332 99 Q HA 0.615 4.941 4.340 -0.023 0.000 0.263 99 Q C 0.549 176.548 176.000 -0.003 0.000 0.979 99 Q CA 0.324 56.126 55.803 -0.002 0.000 0.885 99 Q CB 0.853 29.608 28.738 0.029 0.000 1.218 99 Q HN 1.066 nan 8.270 nan 0.000 0.405 100 A N 4.431 127.241 122.820 -0.017 0.000 2.438 100 A HA 0.420 4.726 4.320 -0.023 0.000 0.280 100 A C -0.692 176.860 177.584 -0.052 0.000 1.160 100 A CA -0.514 51.511 52.037 -0.021 0.000 0.821 100 A CB -0.055 18.922 19.000 -0.038 0.000 1.101 100 A HN 0.577 nan 8.150 nan 0.000 0.515 101 V N 3.951 123.854 119.914 -0.018 0.000 2.370 101 V HA 0.262 4.368 4.120 -0.023 0.000 0.279 101 V C 0.084 176.194 176.094 0.027 0.000 1.029 101 V CA -0.485 61.771 62.300 -0.074 0.000 0.870 101 V CB 1.031 32.750 31.823 -0.174 0.000 0.984 101 V HN 0.925 nan 8.190 nan 0.000 0.451 102 E N 2.428 122.578 120.200 -0.082 0.000 2.134 102 E HA 0.390 4.726 4.350 -0.023 0.000 0.278 102 E C -0.413 176.324 176.600 0.227 0.000 0.959 102 E CA -0.235 56.099 56.400 -0.110 0.000 0.783 102 E CB 1.695 30.875 29.700 -0.867 0.000 1.095 102 E HN 0.603 nan 8.360 nan 0.000 0.399 103 S N 2.558 118.568 115.700 0.516 0.000 2.423 103 S HA 0.443 4.899 4.470 -0.023 0.000 0.317 103 S C -0.289 174.603 174.600 0.487 0.000 1.065 103 S CA -0.670 57.832 58.200 0.504 0.000 1.111 103 S CB 0.321 63.839 63.200 0.530 0.000 0.968 103 S HN 0.577 nan 8.310 nan 0.000 0.474 104 A N 5.067 128.125 122.820 0.396 0.000 2.454 104 A HA 0.343 4.649 4.320 -0.023 0.000 0.260 104 A C 0.984 178.585 177.584 0.028 0.000 1.106 104 A CA -0.163 51.968 52.037 0.157 0.000 0.780 104 A CB 0.212 19.202 19.000 -0.017 0.000 1.044 104 A HN 0.980 nan 8.150 nan 0.000 0.498 105 K N 1.084 121.441 120.400 -0.071 0.000 2.211 105 K HA 0.047 4.353 4.320 -0.023 0.000 0.201 105 K C 0.142 176.681 176.600 -0.102 0.000 1.052 105 K CA 1.019 57.266 56.287 -0.066 0.000 0.973 105 K CB 0.129 32.582 32.500 -0.078 0.000 0.766 105 K HN 0.681 nan 8.250 nan 0.000 0.466 106 K N 0.603 120.892 120.400 -0.185 0.000 2.426 106 K HA 0.382 4.688 4.320 -0.023 0.000 0.251 106 K C -1.271 175.186 176.600 -0.239 0.000 0.941 106 K CA -0.814 55.375 56.287 -0.164 0.000 0.808 106 K CB 2.903 35.312 32.500 -0.151 0.000 1.265 106 K HN -0.136 nan 8.250 nan 0.000 0.432 107 V N -1.433 118.390 119.914 -0.151 0.000 3.078 107 V HA 0.629 4.735 4.120 -0.023 0.000 0.311 107 V C -0.103 176.046 176.094 0.093 0.000 1.138 107 V CA -0.807 61.419 62.300 -0.123 0.000 1.007 107 V CB 1.736 33.437 31.823 -0.204 0.000 1.045 107 V HN 0.914 nan 8.190 nan 0.000 0.432 108 S N 2.188 118.040 115.700 0.254 0.000 2.634 108 S HA 0.309 4.765 4.470 -0.023 0.000 0.261 108 S C 1.159 175.898 174.600 0.231 0.000 1.271 108 S CA 0.363 58.694 58.200 0.218 0.000 0.985 108 S CB 0.989 64.311 63.200 0.204 0.000 0.968 108 S HN 1.031 nan 8.310 nan 0.000 0.568 109 S N 1.097 116.873 115.700 0.126 0.000 2.356 109 S HA -0.101 4.355 4.470 -0.023 0.000 0.223 109 S C 2.246 176.902 174.600 0.094 0.000 1.032 109 S CA 1.481 59.742 58.200 0.103 0.000 1.005 109 S CB -0.861 62.371 63.200 0.054 0.000 0.867 109 S HN 0.807 nan 8.310 nan 0.000 0.449 110 S N 1.337 117.038 115.700 0.002 0.000 2.387 110 S HA -0.126 4.330 4.470 -0.023 0.000 0.230 110 S C 1.490 176.067 174.600 -0.038 0.000 1.035 110 S CA 1.326 59.469 58.200 -0.096 0.000 1.014 110 S CB -0.593 62.450 63.200 -0.263 0.000 0.836 110 S HN 0.444 nan 8.310 nan 0.000 0.466 111 F N 2.174 122.264 119.950 0.234 0.000 2.163 111 F HA 0.006 4.519 4.527 -0.023 0.000 0.297 111 F C 2.873 178.928 175.800 0.425 0.000 1.094 111 F CA 0.887 59.120 58.000 0.389 0.000 1.290 111 F CB -1.559 37.739 39.000 0.497 0.000 1.017 111 F HN 0.103 nan 8.300 nan 0.000 0.483 112 T N -0.195 114.675 114.554 0.527 0.000 2.635 112 T HA -0.227 4.109 4.350 -0.023 0.000 0.267 112 T C 1.670 176.480 174.700 0.183 0.000 1.040 112 T CA 1.857 64.168 62.100 0.353 0.000 1.156 112 T CB -0.434 68.586 68.868 0.253 0.000 0.863 112 T HN 0.309 nan 8.240 nan 0.000 0.430 113 E N 0.658 120.943 120.200 0.140 0.000 2.409 113 E HA -0.035 4.301 4.350 -0.023 0.000 0.198 113 E C 0.238 176.870 176.600 0.054 0.000 1.024 113 E CA 0.313 56.756 56.400 0.072 0.000 0.861 113 E CB 0.005 29.734 29.700 0.048 0.000 0.788 113 E HN 0.382 nan 8.360 nan 0.000 0.521 114 D N 0.023 120.474 120.400 0.085 0.000 2.500 114 D HA 0.036 4.663 4.640 -0.023 0.000 0.219 114 D C 0.839 177.148 176.300 0.015 0.000 1.137 114 D CA -0.119 53.920 54.000 0.064 0.000 0.946 114 D CB 0.608 41.483 40.800 0.126 0.000 1.022 114 D HN -0.043 nan 8.370 nan 0.000 0.518 115 S N 0.375 116.062 115.700 -0.022 0.000 2.453 115 S HA -0.147 4.309 4.470 -0.023 0.000 0.231 115 S C 1.593 176.144 174.600 -0.083 0.000 1.005 115 S CA 0.913 59.070 58.200 -0.071 0.000 0.949 115 S CB -0.097 63.072 63.200 -0.052 0.000 0.774 115 S HN 0.403 nan 8.310 nan 0.000 0.510 116 T N 0.771 115.297 114.554 -0.047 0.000 3.051 116 T HA 0.390 4.726 4.350 -0.023 0.000 0.255 116 T C 0.659 175.335 174.700 -0.041 0.000 1.085 116 T CA 0.036 62.110 62.100 -0.044 0.000 1.109 116 T CB -0.301 68.548 68.868 -0.031 0.000 0.921 116 T HN 0.371 nan 8.240 nan 0.000 0.488 117 I N 2.818 123.376 120.570 -0.019 0.000 2.312 117 I HA 0.246 4.402 4.170 -0.023 0.000 0.290 117 I C 0.085 176.186 176.117 -0.027 0.000 1.008 117 I CA -0.607 60.697 61.300 0.005 0.000 1.226 117 I CB 1.568 39.619 38.000 0.085 0.000 1.371 117 I HN -0.027 nan 8.210 nan 0.000 0.468 118 D N 5.017 125.389 120.400 -0.047 0.000 2.350 118 D HA 0.229 4.855 4.640 -0.023 0.000 0.213 118 D C 0.837 177.222 176.300 0.142 0.000 1.031 118 D CA 0.432 54.425 54.000 -0.011 0.000 0.861 118 D CB 1.006 41.794 40.800 -0.019 0.000 0.926 118 D HN 0.786 nan 8.370 nan 0.000 0.520 119 G N -0.236 108.484 108.800 -0.133 0.000 2.333 119 G HA2 0.347 4.293 3.960 -0.023 0.000 0.288 119 G HA3 0.347 4.293 3.960 -0.023 0.000 0.288 119 G C -2.195 172.280 174.900 -0.709 0.000 1.286 119 G CA -0.896 43.788 45.100 -0.694 0.000 0.865 119 G HN 0.034 nan 8.290 nan 0.000 0.506 120 L N -0.179 120.439 121.223 -1.009 0.000 2.386 120 L HA 0.770 5.096 4.340 -0.023 0.000 0.271 120 L C -0.675 175.923 176.870 -0.454 0.000 0.993 120 L CA -0.615 53.857 54.840 -0.612 0.000 0.819 120 L CB 2.039 43.744 42.059 -0.589 0.000 1.294 120 L HN 0.615 nan 8.230 nan 0.000 0.414 121 L N 2.836 123.849 121.223 -0.350 0.000 2.294 121 L HA 0.711 5.037 4.340 -0.023 0.000 0.283 121 L C 0.280 176.940 176.870 -0.350 0.000 1.015 121 L CA -0.188 54.381 54.840 -0.451 0.000 0.831 121 L CB 1.126 42.691 42.059 -0.824 0.000 1.217 121 L HN 0.685 nan 8.230 nan 0.000 0.420 122 G N 4.966 113.640 108.800 -0.210 0.000 2.353 122 G HA2 0.444 4.390 3.960 -0.023 0.000 0.284 122 G HA3 0.444 4.390 3.960 -0.023 0.000 0.284 122 G C -0.008 174.822 174.900 -0.116 0.000 1.172 122 G CA -0.370 44.681 45.100 -0.082 0.000 0.854 122 G HN 0.693 nan 8.290 nan 0.000 0.485 123 L N 1.891 123.069 121.223 -0.076 0.000 3.267 123 L HA 0.324 4.650 4.340 -0.023 0.000 0.289 123 L C 1.353 178.319 176.870 0.159 0.000 1.260 123 L CA -0.310 54.479 54.840 -0.084 0.000 1.034 123 L CB 0.239 42.092 42.059 -0.344 0.000 1.413 123 L HN 0.637 nan 8.230 nan 0.000 0.594 124 A N -0.327 122.582 122.820 0.149 0.000 2.257 124 A HA 0.611 4.917 4.320 -0.023 0.000 0.290 124 A C -0.368 177.124 177.584 -0.153 0.000 1.201 124 A CA -0.231 51.854 52.037 0.079 0.000 0.863 124 A CB 0.204 19.312 19.000 0.181 0.000 1.256 124 A HN 0.073 nan 8.150 nan 0.000 0.506 125 F N -0.691 119.258 119.950 -0.002 0.000 2.406 125 F HA 0.281 4.794 4.527 -0.024 0.000 0.327 125 F C 1.757 177.536 175.800 -0.035 0.000 1.153 125 F CA 0.486 58.460 58.000 -0.043 0.000 1.218 125 F CB 1.009 39.925 39.000 -0.141 0.000 1.215 125 F HN 0.414 nan 8.300 nan 0.000 0.570 126 S N -0.397 115.395 115.700 0.155 0.000 2.489 126 S HA -0.130 4.326 4.470 -0.023 0.000 0.228 126 S C 2.101 176.723 174.600 0.037 0.000 0.995 126 S CA 0.953 59.191 58.200 0.062 0.000 0.934 126 S CB -0.272 62.953 63.200 0.041 0.000 0.771 126 S HN 0.841 nan 8.310 nan 0.000 0.522 127 T N 1.522 116.100 114.554 0.040 0.000 2.946 127 T HA 0.052 4.388 4.350 -0.023 0.000 0.271 127 T C 1.227 175.918 174.700 -0.014 0.000 1.104 127 T CA 0.803 62.905 62.100 0.004 0.000 1.114 127 T CB -0.281 68.578 68.868 -0.014 0.000 0.867 127 T HN 0.322 nan 8.240 nan 0.000 0.513 128 L N 0.540 121.754 121.223 -0.014 0.000 2.567 128 L HA 0.273 4.599 4.340 -0.023 0.000 0.225 128 L C 0.981 177.847 176.870 -0.006 0.000 1.119 128 L CA -0.275 54.542 54.840 -0.039 0.000 0.871 128 L CB -0.259 41.755 42.059 -0.076 0.000 1.036 128 L HN 0.240 nan 8.230 nan 0.000 0.459 129 N N 0.073 118.776 118.700 0.004 0.000 2.454 129 N HA -0.095 4.631 4.740 -0.023 0.000 0.254 129 N C 1.193 176.716 175.510 0.022 0.000 1.228 129 N CA 0.622 53.676 53.050 0.007 0.000 0.900 129 N CB 0.912 39.396 38.487 -0.005 0.000 1.089 129 N HN 0.042 nan 8.380 nan 0.000 0.449 130 T N -0.367 114.216 114.554 0.049 0.000 3.069 130 T HA 0.135 4.471 4.350 -0.023 0.000 0.252 130 T C 0.293 175.076 174.700 0.138 0.000 1.053 130 T CA -0.344 61.815 62.100 0.098 0.000 0.964 130 T CB -0.192 68.772 68.868 0.159 0.000 1.005 130 T HN 0.149 nan 8.240 nan 0.000 0.532 131 V N 3.952 123.932 119.914 0.110 0.000 2.529 131 V HA 0.410 4.516 4.120 -0.023 0.000 0.292 131 V C 0.560 176.700 176.094 0.077 0.000 1.028 131 V CA -0.223 62.155 62.300 0.130 0.000 1.074 131 V CB 0.301 32.163 31.823 0.064 0.000 0.958 131 V HN 0.750 nan 8.190 nan 0.000 0.481 132 S N 5.777 121.523 115.700 0.077 0.000 2.536 132 S HA 0.665 5.121 4.470 -0.023 0.000 0.298 132 S C -2.787 171.830 174.600 0.028 0.000 1.083 132 S CA -1.745 56.477 58.200 0.038 0.000 0.995 132 S CB 2.357 65.571 63.200 0.024 0.000 1.058 132 S HN 0.479 nan 8.310 nan 0.000 0.488 133 P HA 0.308 nan 4.420 nan 0.000 0.231 133 P C -0.839 176.465 177.300 0.006 0.000 1.833 133 P CA -0.088 63.017 63.100 0.007 0.000 1.023 133 P CB -0.205 31.495 31.700 0.000 0.000 1.643 137 T N -0.198 114.343 114.554 -0.021 0.000 2.810 137 T HA 0.254 4.590 4.350 -0.023 0.000 0.277 137 T C 1.229 175.926 174.700 -0.006 0.000 0.973 137 T CA -0.551 61.541 62.100 -0.013 0.000 0.949 137 T CB 0.360 69.234 68.868 0.010 0.000 1.075 137 T HN 0.429 nan 8.240 nan 0.000 0.537 138 F N 0.401 120.251 119.950 -0.166 0.000 2.091 138 F HA -0.055 4.458 4.527 -0.024 0.000 0.299 138 F C 1.893 177.623 175.800 -0.117 0.000 1.103 138 F CA 1.450 59.325 58.000 -0.207 0.000 1.228 138 F CB -0.601 38.184 39.000 -0.357 0.000 0.984 138 F HN 0.596 nan 8.300 nan 0.000 0.477 139 F N 1.567 121.391 119.950 -0.210 0.000 2.095 139 F HA -0.195 4.318 4.527 -0.023 0.000 0.298 139 F C 2.197 177.914 175.800 -0.139 0.000 1.104 139 F CA 2.074 59.965 58.000 -0.181 0.000 1.232 139 F CB -1.127 37.853 39.000 -0.032 0.000 0.987 139 F HN -0.015 nan 8.300 nan 0.000 0.475 140 D N -0.133 120.173 120.400 -0.157 0.000 2.097 140 D HA -0.194 4.432 4.640 -0.023 0.000 0.195 140 D C 2.027 178.192 176.300 -0.224 0.000 0.989 140 D CA 1.616 55.483 54.000 -0.222 0.000 0.827 140 D CB -0.694 40.047 40.800 -0.097 0.000 0.966 140 D HN 0.408 nan 8.370 nan 0.000 0.456 141 N N -0.304 118.267 118.700 -0.215 0.000 2.289 141 N HA -0.100 4.626 4.740 -0.023 0.000 0.184 141 N C 1.522 176.862 175.510 -0.282 0.000 1.016 141 N CA 0.853 53.771 53.050 -0.221 0.000 0.872 141 N CB 0.088 38.448 38.487 -0.212 0.000 0.973 141 N HN 0.093 nan 8.380 nan 0.000 0.433 142 A N 0.727 123.313 122.820 -0.392 0.000 2.021 142 A HA -0.006 4.300 4.320 -0.023 0.000 0.216 142 A C 1.916 179.383 177.584 -0.195 0.000 1.163 142 A CA 0.709 52.525 52.037 -0.368 0.000 0.676 142 A CB -0.074 18.611 19.000 -0.525 0.000 0.818 142 A HN 0.108 nan 8.150 nan 0.000 0.453 143 K N -0.089 120.176 120.400 -0.224 0.000 2.160 143 K HA -0.151 4.155 4.320 -0.023 0.000 0.206 143 K C 2.006 178.553 176.600 -0.089 0.000 1.047 143 K CA 1.138 57.311 56.287 -0.191 0.000 0.930 143 K CB -0.223 32.104 32.500 -0.287 0.000 0.720 143 K HN 0.467 nan 8.250 nan 0.000 0.450 144 A N 0.299 123.066 122.820 -0.089 0.000 2.066 144 A HA -0.091 4.215 4.320 -0.023 0.000 0.218 144 A C 1.897 179.465 177.584 -0.027 0.000 1.157 144 A CA 1.759 53.764 52.037 -0.053 0.000 0.670 144 A CB -0.122 18.843 19.000 -0.058 0.000 0.804 144 A HN 0.385 nan 8.150 nan 0.000 0.453 145 S N -1.539 114.144 115.700 -0.028 0.000 2.526 145 S HA 0.360 4.816 4.470 -0.023 0.000 0.220 145 S C 0.400 175.021 174.600 0.034 0.000 1.017 145 S CA -0.446 57.752 58.200 -0.003 0.000 0.930 145 S CB -0.429 62.761 63.200 -0.017 0.000 0.856 145 S HN 0.293 nan 8.310 nan 0.000 0.497 146 L N 2.895 124.151 121.223 0.056 0.000 2.490 146 L HA 0.107 4.433 4.340 -0.023 0.000 0.274 146 L C 0.938 177.885 176.870 0.128 0.000 1.201 146 L CA -0.242 54.678 54.840 0.133 0.000 0.869 146 L CB 0.408 42.587 42.059 0.200 0.000 1.123 146 L HN 0.148 nan 8.230 nan 0.000 0.484 147 D N 0.798 121.289 120.400 0.152 0.000 2.123 147 D HA -0.097 4.529 4.640 -0.023 0.000 0.196 147 D C 0.330 176.723 176.300 0.154 0.000 0.992 147 D CA 1.325 55.409 54.000 0.140 0.000 0.833 147 D CB 0.217 41.108 40.800 0.152 0.000 0.954 147 D HN 0.350 nan 8.370 nan 0.000 0.455 148 S N -0.772 115.052 115.700 0.206 0.000 2.547 148 S HA 0.311 4.767 4.470 -0.023 0.000 0.281 148 S C -2.622 172.132 174.600 0.256 0.000 1.118 148 S CA -1.135 57.184 58.200 0.197 0.000 0.947 148 S CB 2.577 65.895 63.200 0.196 0.000 1.053 148 S HN -0.102 nan 8.310 nan 0.000 0.482 149 P HA 0.142 nan 4.420 nan 0.000 0.237 149 P C -0.671 176.967 177.300 0.565 0.000 1.701 149 P CA 0.275 63.529 63.100 0.256 0.000 0.955 149 P CB -0.174 31.605 31.700 0.132 0.000 1.937 150 V N 2.635 122.950 119.914 0.667 0.000 3.049 150 V HA 0.696 4.802 4.120 -0.023 0.000 0.309 150 V C -0.848 175.449 176.094 0.337 0.000 1.148 150 V CA -0.839 61.753 62.300 0.486 0.000 0.990 150 V CB 2.530 34.486 31.823 0.222 0.000 1.039 150 V HN 0.232 nan 8.190 nan 0.000 0.430 151 F N 1.468 121.278 119.950 -0.234 0.000 2.631 151 F HA 0.885 5.399 4.527 -0.023 0.000 0.308 151 F C -0.440 175.094 175.800 -0.444 0.000 1.097 151 F CA -0.598 57.090 58.000 -0.520 0.000 0.952 151 F CB 1.757 40.130 39.000 -1.046 0.000 1.307 151 F HN 0.494 nan 8.300 nan 0.000 0.450 152 T N 0.314 114.580 114.554 -0.480 0.000 2.885 152 T HA 0.861 5.197 4.350 -0.023 0.000 0.285 152 T C -0.715 173.677 174.700 -0.514 0.000 1.019 152 T CA -0.547 61.168 62.100 -0.641 0.000 1.010 152 T CB 1.554 69.934 68.868 -0.814 0.000 1.022 152 T HN 1.269 nan 8.240 nan 0.000 0.466 153 A N 1.990 124.472 122.820 -0.562 0.000 2.258 153 A HA 0.599 4.905 4.320 -0.023 0.000 0.316 153 A C -0.431 176.780 177.584 -0.621 0.000 1.279 153 A CA -0.652 51.018 52.037 -0.612 0.000 0.876 153 A CB 0.586 19.413 19.000 -0.288 0.000 1.170 153 A HN 0.822 nan 8.150 nan 0.000 0.520 154 D N 3.456 123.501 120.400 -0.591 0.000 2.460 154 D HA 0.372 4.998 4.640 -0.023 0.000 0.268 154 D C -0.806 175.307 176.300 -0.310 0.000 1.153 154 D CA 0.032 53.850 54.000 -0.304 0.000 0.929 154 D CB 0.251 41.005 40.800 -0.075 0.000 1.015 154 D HN 0.464 nan 8.370 nan 0.000 0.502 155 L N 1.836 122.867 121.223 -0.321 0.000 2.305 155 L HA 0.546 4.872 4.340 -0.023 0.000 0.281 155 L C 1.267 178.071 176.870 -0.110 0.000 1.085 155 L CA -0.675 53.930 54.840 -0.392 0.000 0.813 155 L CB 1.696 43.407 42.059 -0.579 0.000 1.157 155 L HN 0.241 nan 8.230 nan 0.000 0.436 156 G N 1.389 110.197 108.800 0.012 0.000 2.389 156 G HA2 0.244 4.190 3.960 -0.023 0.000 0.317 156 G HA3 0.244 4.190 3.960 -0.023 0.000 0.317 156 G C -1.394 173.608 174.900 0.170 0.000 1.137 156 G CA -0.316 44.853 45.100 0.115 0.000 0.870 156 G HN 0.476 nan 8.290 nan 0.000 0.496 157 Y N 2.364 122.611 120.300 -0.088 0.000 2.504 157 Y HA 0.270 4.809 4.550 -0.019 0.000 0.351 157 Y C 0.798 176.595 175.900 -0.171 0.000 0.988 157 Y CA -0.467 57.433 58.100 -0.334 0.000 1.239 157 Y CB -0.429 37.636 38.460 -0.657 0.000 1.128 157 Y HN 0.804 nan 8.280 nan 0.000 0.525 158 H N 1.823 120.671 119.070 -0.370 0.000 2.958 158 H HA -0.201 4.341 4.556 -0.023 0.000 0.274 158 H C -0.304 174.904 175.328 -0.199 0.000 1.184 158 H CA 0.606 56.412 56.048 -0.403 0.000 1.143 158 H CB -1.500 27.854 29.762 -0.679 0.000 1.297 158 H HN 0.713 nan 8.280 nan 0.000 0.356 163 G N -0.922 107.903 108.800 0.041 0.000 2.911 163 G HA2 0.738 4.684 3.960 -0.023 0.000 0.299 163 G HA3 0.738 4.684 3.960 -0.023 0.000 0.299 163 G C -1.745 173.113 174.900 -0.070 0.000 1.283 163 G CA -0.559 44.519 45.100 -0.037 0.000 0.805 163 G HN 0.597 nan 8.290 nan 0.000 0.548 164 T N -0.009 114.445 114.554 -0.166 0.000 2.971 164 T HA 0.502 4.838 4.350 -0.023 0.000 0.304 164 T C -1.790 172.725 174.700 -0.307 0.000 1.038 164 T CA -0.172 61.855 62.100 -0.121 0.000 1.007 164 T CB 1.423 70.282 68.868 -0.015 0.000 1.055 164 T HN 0.328 nan 8.240 nan 0.000 0.451 165 Y N 2.156 122.397 120.300 -0.098 0.000 2.328 165 Y HA 0.471 5.008 4.550 -0.022 0.000 0.337 165 Y C 0.738 176.569 175.900 -0.115 0.000 1.008 165 Y CA -0.557 57.458 58.100 -0.143 0.000 1.129 165 Y CB 1.232 39.654 38.460 -0.063 0.000 1.185 165 Y HN 0.590 nan 8.280 nan 0.000 0.476 166 N N 2.870 121.482 118.700 -0.147 0.000 2.284 166 N HA 0.549 5.275 4.740 -0.023 0.000 0.300 166 N C -1.796 173.526 175.510 -0.314 0.000 1.047 166 N CA -0.683 52.303 53.050 -0.107 0.000 0.821 166 N CB 1.499 39.777 38.487 -0.348 0.000 1.337 166 N HN 0.281 nan 8.380 nan 0.000 0.482 167 F N 0.434 120.553 119.950 0.281 0.000 2.482 167 F HA 0.557 5.071 4.527 -0.022 0.000 0.331 167 F C 1.262 177.301 175.800 0.399 0.000 1.115 167 F CA -0.398 57.786 58.000 0.308 0.000 0.955 167 F CB 2.019 41.205 39.000 0.309 0.000 1.136 167 F HN 0.693 nan 8.300 nan 0.000 0.452 168 G N 2.155 111.258 108.800 0.505 0.000 2.195 168 G HA2 -0.211 3.735 3.960 -0.023 0.000 0.224 168 G HA3 -0.211 3.735 3.960 -0.023 0.000 0.224 168 G C -0.407 174.791 174.900 0.497 0.000 0.990 168 G CA 0.091 45.475 45.100 0.473 0.000 0.639 168 G HN 1.027 nan 8.290 nan 0.000 0.514 169 F N -1.185 118.880 119.950 0.191 0.000 2.741 169 F HA 0.822 5.336 4.527 -0.023 0.000 0.313 169 F C -1.296 174.600 175.800 0.160 0.000 1.153 169 F CA -2.573 55.521 58.000 0.157 0.000 0.931 169 F CB 0.829 39.914 39.000 0.141 0.000 1.335 169 F HN 0.064 nan 8.300 nan 0.000 0.460 170 I N 1.899 122.483 120.570 0.024 0.000 2.436 170 I HA 0.269 4.425 4.170 -0.023 0.000 0.289 170 I C -1.297 174.896 176.117 0.127 0.000 1.010 170 I CA -0.617 60.675 61.300 -0.014 0.000 1.098 170 I CB 1.702 39.785 38.000 0.138 0.000 1.266 170 I HN 0.551 nan 8.210 nan 0.000 0.434 171 D N 4.508 124.961 120.400 0.089 0.000 2.380 171 D HA 0.110 4.736 4.640 -0.023 0.000 0.230 171 D C 1.193 177.503 176.300 0.016 0.000 1.154 171 D CA -0.192 53.889 54.000 0.135 0.000 0.859 171 D CB 1.294 42.176 40.800 0.137 0.000 1.045 171 D HN 0.659 nan 8.370 nan 0.000 0.495 172 T N -0.666 113.895 114.554 0.010 0.000 3.085 172 T HA -0.131 4.205 4.350 -0.023 0.000 0.263 172 T C 1.665 176.122 174.700 -0.404 0.000 1.127 172 T CA 1.101 63.090 62.100 -0.186 0.000 1.103 172 T CB -0.301 68.509 68.868 -0.096 0.000 0.921 172 T HN 0.399 nan 8.240 nan 0.000 0.510 173 T N -1.065 113.355 114.554 -0.223 0.000 3.118 173 T HA 0.430 4.766 4.350 -0.023 0.000 0.260 173 T C 1.881 176.436 174.700 -0.242 0.000 1.139 173 T CA 0.381 62.356 62.100 -0.208 0.000 1.085 173 T CB -0.324 68.491 68.868 -0.089 0.000 0.934 173 T HN 0.447 nan 8.240 nan 0.000 0.518 174 A N 0.123 122.756 122.820 -0.312 0.000 2.220 174 A HA 0.510 4.816 4.320 -0.023 0.000 0.211 174 A C 0.524 177.979 177.584 -0.215 0.000 1.176 174 A CA -0.177 51.722 52.037 -0.230 0.000 0.834 174 A CB -0.117 18.729 19.000 -0.258 0.000 0.868 174 A HN 0.788 nan 8.150 nan 0.000 0.488 175 Y N -2.180 117.830 120.300 -0.483 0.000 2.705 175 Y HA 0.723 5.258 4.550 -0.026 0.000 0.332 175 Y C -0.274 175.505 175.900 -0.201 0.000 1.157 175 Y CA -1.195 56.714 58.100 -0.318 0.000 1.091 175 Y CB 0.365 38.596 38.460 -0.381 0.000 1.301 175 Y HN -0.027 nan 8.280 nan 0.000 0.488 176 T N -1.099 113.426 114.554 -0.048 0.000 2.863 176 T HA 0.714 5.050 4.350 -0.023 0.000 0.285 176 T C 0.339 175.044 174.700 0.009 0.000 1.009 176 T CA -0.154 61.889 62.100 -0.096 0.000 0.989 176 T CB 0.971 69.808 68.868 -0.052 0.000 1.004 176 T HN 2.161 nan 8.240 nan 0.000 0.455 177 G N 2.397 111.172 108.800 -0.042 0.000 2.553 177 G HA2 0.014 3.960 3.960 -0.023 0.000 0.242 177 G HA3 0.014 3.960 3.960 -0.023 0.000 0.242 177 G C -0.114 174.844 174.900 0.097 0.000 1.277 177 G CA -0.223 44.883 45.100 0.010 0.000 0.910 177 G HN 2.029 nan 8.290 nan 0.000 0.576 178 S N -0.687 115.075 115.700 0.103 0.000 2.568 178 S HA 0.750 5.206 4.470 -0.023 0.000 0.302 178 S C 0.250 174.888 174.600 0.063 0.000 1.082 178 S CA -0.701 57.584 58.200 0.141 0.000 1.009 178 S CB 1.844 65.092 63.200 0.079 0.000 1.069 178 S HN 0.959 nan 8.310 nan 0.000 0.500 179 I N 2.251 122.815 120.570 -0.010 0.000 2.598 179 I HA 0.101 4.257 4.170 -0.023 0.000 0.284 179 I C 0.279 176.257 176.117 -0.231 0.000 1.140 179 I CA 0.152 61.290 61.300 -0.269 0.000 1.420 179 I CB 0.153 37.873 38.000 -0.467 0.000 1.387 179 I HN 0.580 nan 8.210 nan 0.000 0.553 180 T N 6.100 120.503 114.554 -0.251 0.000 2.767 180 T HA 0.382 4.718 4.350 -0.023 0.000 0.288 180 T C -0.485 174.039 174.700 -0.292 0.000 0.963 180 T CA -0.217 61.791 62.100 -0.155 0.000 1.019 180 T CB 0.339 69.163 68.868 -0.072 0.000 0.923 180 T HN 0.167 nan 8.240 nan 0.000 0.468 181 Y N 1.445 121.726 120.300 -0.032 0.000 2.334 181 Y HA 0.543 5.081 4.550 -0.021 0.000 0.328 181 Y C 1.033 176.936 175.900 0.004 0.000 1.130 181 Y CA -0.402 57.671 58.100 -0.045 0.000 1.163 181 Y CB 1.683 40.120 38.460 -0.039 0.000 1.207 181 Y HN 0.497 nan 8.280 nan 0.000 0.471 182 T N 1.315 115.957 114.554 0.146 0.000 2.906 182 T HA 0.794 5.130 4.350 -0.023 0.000 0.295 182 T C -0.148 174.669 174.700 0.195 0.000 1.075 182 T CA -0.508 61.692 62.100 0.168 0.000 1.005 182 T CB 0.805 69.781 68.868 0.179 0.000 1.136 182 T HN 0.830 nan 8.240 nan 0.000 0.498 183 A N 1.850 124.797 122.820 0.211 0.000 2.372 183 A HA 0.768 5.074 4.320 -0.023 0.000 0.271 183 A C 0.272 178.002 177.584 0.243 0.000 1.470 183 A CA -0.281 51.871 52.037 0.192 0.000 0.827 183 A CB -0.097 18.994 19.000 0.153 0.000 1.405 183 A HN 0.983 nan 8.150 nan 0.000 0.536 184 S N -2.524 113.251 115.700 0.125 0.000 2.626 184 S HA 0.416 4.872 4.470 -0.023 0.000 0.275 184 S C 0.035 174.607 174.600 -0.047 0.000 1.175 184 S CA 0.173 58.393 58.200 0.032 0.000 0.982 184 S CB 0.917 64.161 63.200 0.074 0.000 1.093 184 S HN 1.374 nan 8.310 nan 0.000 0.472 185 T N 1.648 116.071 114.554 -0.218 0.000 3.122 185 T HA 0.283 4.619 4.350 -0.023 0.000 0.250 185 T C 1.375 175.947 174.700 -0.213 0.000 1.067 185 T CA -0.081 61.766 62.100 -0.422 0.000 0.966 185 T CB -0.074 68.313 68.868 -0.802 0.000 1.002 185 T HN 0.572 nan 8.240 nan 0.000 0.542 186 K N 1.401 121.745 120.400 -0.092 0.000 2.089 186 K HA -0.147 4.159 4.320 -0.023 0.000 0.210 186 K C 2.027 178.617 176.600 -0.017 0.000 1.048 186 K CA 1.797 58.060 56.287 -0.040 0.000 0.926 186 K CB -0.033 32.470 32.500 0.004 0.000 0.714 186 K HN 0.548 nan 8.250 nan 0.000 0.448 187 Q N -1.609 118.212 119.800 0.035 0.000 2.282 187 Q HA 0.140 4.466 4.340 -0.023 0.000 0.206 187 Q C 0.749 176.650 176.000 -0.166 0.000 0.878 187 Q CA 0.463 56.286 55.803 0.033 0.000 0.944 187 Q CB 1.408 30.300 28.738 0.257 0.000 1.100 187 Q HN 0.529 nan 8.270 nan 0.000 0.509 188 G N 0.746 109.464 108.800 -0.136 0.000 2.195 188 G HA2 -0.255 3.691 3.960 -0.023 0.000 0.246 188 G HA3 -0.255 3.691 3.960 -0.023 0.000 0.246 188 G C -0.116 174.792 174.900 0.014 0.000 0.984 188 G CA -0.327 44.688 45.100 -0.141 0.000 0.633 188 G HN 0.234 nan 8.290 nan 0.000 0.525 189 F N -0.577 119.522 119.950 0.247 0.000 2.380 189 F HA 0.658 5.171 4.527 -0.022 0.000 0.321 189 F C 0.728 176.762 175.800 0.390 0.000 1.103 189 F CA -1.268 56.934 58.000 0.337 0.000 1.067 189 F CB 0.415 39.598 39.000 0.305 0.000 1.265 189 F HN 0.052 nan 8.300 nan 0.000 0.517 190 W N 1.973 123.742 121.300 0.782 0.000 1.539 190 W HA 0.174 4.821 4.660 -0.022 0.000 0.502 190 W C 0.209 177.071 176.519 0.571 0.000 0.689 190 W CA -0.066 57.677 57.345 0.663 0.000 2.088 190 W CB -0.542 29.267 29.460 0.581 0.000 1.686 190 W HN 0.306 nan 8.180 nan 0.000 0.211 191 E N 3.890 124.461 120.200 0.619 0.000 2.146 191 E HA 0.173 4.509 4.350 -0.023 0.000 0.282 191 E C -0.146 176.748 176.600 0.490 0.000 0.989 191 E CA -0.612 56.080 56.400 0.486 0.000 0.799 191 E CB 0.890 30.801 29.700 0.351 0.000 1.088 191 E HN 0.386 nan 8.360 nan 0.000 0.397 192 W N 2.496 123.928 121.300 0.220 0.000 3.165 192 W HA 0.579 5.223 4.660 -0.026 0.000 0.351 192 W C -1.555 175.042 176.519 0.130 0.000 1.164 192 W CA -1.085 56.357 57.345 0.162 0.000 1.074 192 W CB 0.606 30.157 29.460 0.152 0.000 1.499 192 W HN 0.196 nan 8.180 nan 0.000 0.600 193 T N 1.890 116.469 114.554 0.043 0.000 2.906 193 T HA 0.241 4.577 4.350 -0.023 0.000 0.302 193 T C -0.443 174.114 174.700 -0.238 0.000 1.002 193 T CA -0.236 61.733 62.100 -0.219 0.000 0.988 193 T CB 1.298 70.166 68.868 0.000 0.000 0.972 193 T HN 0.500 nan 8.240 nan 0.000 0.447 194 S N 1.760 117.038 115.700 -0.702 0.000 2.564 194 S HA 0.231 4.687 4.470 -0.023 0.000 0.278 194 S C 1.544 176.198 174.600 0.090 0.000 1.333 194 S CA -0.210 57.844 58.200 -0.243 0.000 1.048 194 S CB 0.444 63.513 63.200 -0.218 0.000 0.900 194 S HN 0.838 nan 8.310 nan 0.000 0.505 195 T N 1.291 115.998 114.554 0.255 0.000 3.086 195 T HA 0.550 4.886 4.350 -0.023 0.000 0.250 195 T C 0.895 175.782 174.700 0.312 0.000 1.074 195 T CA 0.292 62.548 62.100 0.259 0.000 0.988 195 T CB -0.216 68.812 68.868 0.268 0.000 0.988 195 T HN 1.092 nan 8.240 nan 0.000 0.530 196 G N 0.714 109.659 108.800 0.242 0.000 2.356 196 G HA2 0.402 4.348 3.960 -0.023 0.000 0.266 196 G HA3 0.402 4.348 3.960 -0.023 0.000 0.266 196 G C -1.920 172.845 174.900 -0.224 0.000 1.312 196 G CA -0.417 44.608 45.100 -0.126 0.000 0.922 196 G HN 0.872 nan 8.290 nan 0.000 0.480 197 Y N -2.007 117.744 120.300 -0.914 0.000 2.624 197 Y HA 0.884 5.420 4.550 -0.024 0.000 0.334 197 Y C -0.402 175.047 175.900 -0.751 0.000 1.155 197 Y CA -0.960 56.734 58.100 -0.678 0.000 1.046 197 Y CB 1.055 39.252 38.460 -0.439 0.000 1.316 197 Y HN 1.806 nan 8.280 nan 0.000 0.457 198 A N 1.469 123.938 122.820 -0.584 0.000 2.413 198 A HA 0.838 5.144 4.320 -0.023 0.000 0.307 198 A C -1.778 175.643 177.584 -0.272 0.000 1.087 198 A CA -0.947 50.843 52.037 -0.412 0.000 0.750 198 A CB 1.684 20.576 19.000 -0.179 0.000 1.296 198 A HN 0.867 nan 8.150 nan 0.000 0.423 199 V N 2.233 122.102 119.914 -0.075 0.000 2.357 199 V HA 0.623 4.729 4.120 -0.023 0.000 0.284 199 V C 1.155 177.249 176.094 0.000 0.000 1.018 199 V CA 0.722 63.062 62.300 0.067 0.000 0.841 199 V CB 0.023 31.946 31.823 0.166 0.000 0.991 199 V HN 2.142 nan 8.190 nan 0.000 0.437 200 G N 5.337 114.146 108.800 0.014 0.000 2.591 200 G HA2 -0.316 3.630 3.960 -0.023 0.000 0.298 200 G HA3 -0.316 3.630 3.960 -0.023 0.000 0.298 200 G C 0.952 175.827 174.900 -0.041 0.000 1.195 200 G CA 0.675 45.762 45.100 -0.021 0.000 0.989 200 G HN 1.461 nan 8.290 nan 0.000 0.551 201 S N 0.865 116.539 115.700 -0.044 0.000 2.556 201 S HA 0.499 4.955 4.470 -0.023 0.000 0.216 201 S C 1.726 176.299 174.600 -0.046 0.000 0.970 201 S CA 0.965 59.138 58.200 -0.044 0.000 0.912 201 S CB 0.536 63.713 63.200 -0.039 0.000 0.790 201 S HN 1.643 nan 8.310 nan 0.000 0.504 202 G N 1.506 110.275 108.800 -0.052 0.000 3.056 202 G HA2 0.430 4.376 3.960 -0.023 0.000 0.175 202 G HA3 0.430 4.376 3.960 -0.023 0.000 0.175 202 G C -0.102 174.757 174.900 -0.068 0.000 1.894 202 G CA -0.157 44.909 45.100 -0.057 0.000 0.910 202 G HN 0.407 nan 8.290 nan 0.000 0.462 203 F N -0.675 119.144 119.950 -0.218 0.000 2.656 203 F HA 0.653 5.163 4.527 -0.029 0.000 0.394 203 F C -0.063 175.562 175.800 -0.291 0.000 1.168 203 F CA -0.582 57.252 58.000 -0.277 0.000 1.135 203 F CB 2.139 41.021 39.000 -0.197 0.000 1.480 203 F HN 0.315 nan 8.300 nan 0.000 0.500 204 S N 1.704 117.310 115.700 -0.156 0.000 2.620 204 S HA 0.442 4.898 4.470 -0.023 0.000 0.244 204 S C -1.216 173.381 174.600 -0.004 0.000 1.192 204 S CA -0.239 57.987 58.200 0.043 0.000 1.148 204 S CB 0.516 63.811 63.200 0.159 0.000 1.106 204 S HN 0.913 nan 8.310 nan 0.000 0.474 205 T N 2.763 117.312 114.554 -0.008 0.000 2.952 205 T HA 0.553 4.889 4.350 -0.023 0.000 0.305 205 T C -0.574 174.163 174.700 0.063 0.000 1.064 205 T CA -0.350 61.775 62.100 0.042 0.000 1.008 205 T CB 1.605 70.512 68.868 0.064 0.000 1.078 205 T HN 0.447 nan 8.240 nan 0.000 0.459 206 S N 4.242 119.973 115.700 0.052 0.000 2.498 206 S HA 0.403 4.859 4.470 -0.023 0.000 0.281 206 S C 0.162 174.769 174.600 0.013 0.000 1.265 206 S CA -0.305 57.917 58.200 0.037 0.000 1.071 206 S CB -0.440 62.778 63.200 0.031 0.000 0.894 206 S HN 0.535 nan 8.310 nan 0.000 0.491 212 G N 1.246 109.985 108.800 -0.101 0.000 2.519 212 G HA2 0.492 4.438 3.960 -0.023 0.000 0.292 212 G HA3 0.492 4.438 3.960 -0.023 0.000 0.292 212 G C -1.091 173.901 174.900 0.154 0.000 1.507 212 G CA -0.682 44.438 45.100 0.033 0.000 0.806 212 G HN 0.612 nan 8.290 nan 0.000 0.523 213 I N -0.809 119.913 120.570 0.255 0.000 2.460 213 I HA 0.861 5.017 4.170 -0.023 0.000 0.298 213 I C 0.307 176.773 176.117 0.582 0.000 0.989 213 I CA -1.175 60.357 61.300 0.387 0.000 1.173 213 I CB 2.206 40.254 38.000 0.079 0.000 1.338 213 I HN 0.734 nan 8.210 nan 0.000 0.456 214 A N 4.035 127.260 122.820 0.674 0.000 2.309 214 A HA 0.452 4.758 4.320 -0.023 0.000 0.290 214 A C -0.723 177.155 177.584 0.489 0.000 1.206 214 A CA -0.158 52.214 52.037 0.559 0.000 0.850 214 A CB 0.187 19.411 19.000 0.374 0.000 1.118 214 A HN 0.779 nan 8.150 nan 0.000 0.523 215 D N 2.249 122.886 120.400 0.394 0.000 2.336 215 D HA 0.189 4.815 4.640 -0.023 0.000 0.248 215 D C 1.221 177.686 176.300 0.275 0.000 1.326 215 D CA 0.337 54.536 54.000 0.332 0.000 0.973 215 D CB 0.949 41.920 40.800 0.284 0.000 1.255 215 D HN 0.472 nan 8.370 nan 0.000 0.558 216 T N -0.292 114.410 114.554 0.246 0.000 2.929 216 T HA -0.006 4.330 4.350 -0.023 0.000 0.271 216 T C 1.621 176.463 174.700 0.236 0.000 1.085 216 T CA 1.014 63.247 62.100 0.222 0.000 1.125 216 T CB 0.017 69.018 68.868 0.222 0.000 0.874 216 T HN 0.300 nan 8.240 nan 0.000 0.494 217 G N 0.145 109.080 108.800 0.224 0.000 3.141 217 G HA2 0.315 4.261 3.960 -0.023 0.000 0.218 217 G HA3 0.315 4.261 3.960 -0.023 0.000 0.218 217 G C 0.177 175.193 174.900 0.193 0.000 1.170 217 G CA -0.197 45.023 45.100 0.200 0.000 0.769 217 G HN 0.502 nan 8.290 nan 0.000 0.546 218 T N -0.021 114.662 114.554 0.214 0.000 2.807 218 T HA 0.373 4.709 4.350 -0.023 0.000 0.279 218 T C 1.275 176.104 174.700 0.214 0.000 0.993 218 T CA -0.375 61.850 62.100 0.209 0.000 0.970 218 T CB 2.005 71.006 68.868 0.221 0.000 0.950 218 T HN -0.025 nan 8.240 nan 0.000 0.441 219 T N 2.979 117.644 114.554 0.185 0.000 2.732 219 T HA 0.133 4.469 4.350 -0.023 0.000 0.261 219 T C 1.058 175.801 174.700 0.071 0.000 1.040 219 T CA 0.851 63.039 62.100 0.148 0.000 1.145 219 T CB -0.057 68.851 68.868 0.065 0.000 0.866 219 T HN 0.306 nan 8.240 nan 0.000 0.427 220 L N 0.486 121.699 121.223 -0.016 0.000 2.472 220 L HA 0.532 4.858 4.340 -0.023 0.000 0.256 220 L C -0.500 176.197 176.870 -0.289 0.000 1.111 220 L CA -1.134 53.546 54.840 -0.266 0.000 0.800 220 L CB 0.636 42.352 42.059 -0.572 0.000 1.286 220 L HN 0.146 nan 8.230 nan 0.000 0.479 221 L N 0.677 121.625 121.223 -0.458 0.000 2.280 221 L HA 0.373 4.699 4.340 -0.023 0.000 0.287 221 L C -1.335 175.155 176.870 -0.632 0.000 1.023 221 L CA 0.024 54.598 54.840 -0.443 0.000 0.819 221 L CB 0.583 42.399 42.059 -0.406 0.000 1.212 221 L HN 0.166 nan 8.230 nan 0.000 0.420 222 Y N 5.998 126.127 120.300 -0.284 0.000 2.334 222 Y HA 0.654 5.191 4.550 -0.021 0.000 0.336 222 Y C -0.422 175.274 175.900 -0.340 0.000 0.960 222 Y CA -0.669 57.286 58.100 -0.240 0.000 1.164 222 Y CB 1.395 39.761 38.460 -0.156 0.000 1.155 222 Y HN 0.388 nan 8.280 nan 0.000 0.478 223 L N 5.179 126.288 121.223 -0.190 0.000 2.283 223 L HA 0.677 5.003 4.340 -0.023 0.000 0.259 223 L C -2.442 174.341 176.870 -0.145 0.000 1.027 223 L CA -3.103 51.579 54.840 -0.263 0.000 0.828 223 L CB 1.960 43.786 42.059 -0.388 0.000 1.380 223 L HN 0.319 nan 8.230 nan 0.000 0.425 224 P HA 0.142 nan 4.420 nan 0.000 0.270 224 P C -0.056 177.211 177.300 -0.056 0.000 1.223 224 P CA -0.017 63.035 63.100 -0.079 0.000 0.785 224 P CB 0.560 32.211 31.700 -0.082 0.000 0.923 225 A N 1.609 124.424 122.820 -0.008 0.000 1.972 225 A HA -0.164 4.142 4.320 -0.023 0.000 0.219 225 A C 1.780 179.382 177.584 0.030 0.000 1.169 225 A CA 2.501 54.560 52.037 0.037 0.000 0.635 225 A CB -1.827 17.202 19.000 0.048 0.000 0.810 225 A HN 0.646 nan 8.150 nan 0.000 0.446 226 T N -3.346 111.206 114.554 -0.003 0.000 3.035 226 T HA 0.077 4.413 4.350 -0.023 0.000 0.259 226 T C 1.623 176.296 174.700 -0.044 0.000 1.078 226 T CA 0.956 63.058 62.100 0.005 0.000 1.132 226 T CB -0.257 68.621 68.868 0.017 0.000 0.900 226 T HN 0.056 nan 8.240 nan 0.000 0.480 227 V N 1.496 121.322 119.914 -0.145 0.000 2.323 227 V HA -0.085 4.021 4.120 -0.023 0.000 0.244 227 V C 2.841 178.780 176.094 -0.259 0.000 1.041 227 V CA 1.132 63.221 62.300 -0.352 0.000 1.025 227 V CB -0.664 30.827 31.823 -0.554 0.000 0.656 227 V HN 0.345 nan 8.190 nan 0.000 0.451 228 V N 0.017 119.813 119.914 -0.198 0.000 2.427 228 V HA -0.212 3.894 4.120 -0.023 0.000 0.248 228 V C 2.696 178.720 176.094 -0.117 0.000 1.051 228 V CA 2.203 64.385 62.300 -0.197 0.000 1.048 228 V CB -0.435 31.332 31.823 -0.094 0.000 0.666 228 V HN 0.650 nan 8.190 nan 0.000 0.456 229 S N 0.270 115.965 115.700 -0.007 0.000 2.402 229 S HA -0.129 4.327 4.470 -0.023 0.000 0.229 229 S C 2.084 176.709 174.600 0.041 0.000 1.021 229 S CA 1.477 59.720 58.200 0.073 0.000 0.974 229 S CB -0.216 63.071 63.200 0.144 0.000 0.800 229 S HN 0.584 nan 8.310 nan 0.000 0.484 230 A N 0.022 122.855 122.820 0.020 0.000 1.930 230 A HA 0.021 4.327 4.320 -0.023 0.000 0.217 230 A C 1.970 179.564 177.584 0.018 0.000 1.175 230 A CA 1.415 53.480 52.037 0.045 0.000 0.627 230 A CB -1.078 17.987 19.000 0.109 0.000 0.815 230 A HN 0.760 nan 8.150 nan 0.000 0.443 231 Y N -1.056 119.132 120.300 -0.187 0.000 2.109 231 Y HA -0.222 4.311 4.550 -0.028 0.000 0.285 231 Y C 2.060 177.730 175.900 -0.384 0.000 1.131 231 Y CA 1.877 59.770 58.100 -0.346 0.000 1.121 231 Y CB -0.578 37.492 38.460 -0.651 0.000 0.987 231 Y HN 0.416 nan 8.280 nan 0.000 0.495 232 W N -0.071 121.094 121.300 -0.225 0.000 2.611 232 W HA 0.027 4.677 4.660 -0.017 0.000 0.251 232 W C 2.275 178.670 176.519 -0.206 0.000 1.265 232 W CA 0.565 57.721 57.345 -0.316 0.000 1.295 232 W CB -0.171 28.997 29.460 -0.487 0.000 1.129 232 W HN 0.182 nan 8.180 nan 0.000 0.630 233 A N -0.483 122.354 122.820 0.027 0.000 2.235 233 A HA -0.094 4.212 4.320 -0.023 0.000 0.208 233 A C 1.859 179.416 177.584 -0.046 0.000 1.172 233 A CA 0.799 52.851 52.037 0.026 0.000 0.786 233 A CB -0.139 18.881 19.000 0.032 0.000 0.804 233 A HN 0.173 nan 8.150 nan 0.000 0.479 234 Q N -0.705 118.999 119.800 -0.160 0.000 2.396 234 Q HA 0.145 4.471 4.340 -0.023 0.000 0.209 234 Q C -0.121 175.777 176.000 -0.171 0.000 0.906 234 Q CA 0.500 56.187 55.803 -0.194 0.000 0.927 234 Q CB 0.446 28.991 28.738 -0.322 0.000 1.069 234 Q HN 0.380 nan 8.270 nan 0.000 0.523 235 V N 2.357 122.186 119.914 -0.142 0.000 2.350 235 V HA 0.100 4.206 4.120 -0.023 0.000 0.276 235 V C 1.326 177.459 176.094 0.065 0.000 1.028 235 V CA 0.122 62.401 62.300 -0.035 0.000 0.860 235 V CB 1.323 33.167 31.823 0.036 0.000 0.990 235 V HN 0.213 nan 8.190 nan 0.000 0.453 236 S N 3.072 118.806 115.700 0.057 0.000 2.453 236 S HA 0.012 4.468 4.470 -0.023 0.000 0.231 236 S C 1.230 175.882 174.600 0.086 0.000 1.005 236 S CA 0.597 58.833 58.200 0.059 0.000 0.949 236 S CB 0.015 63.242 63.200 0.044 0.000 0.774 236 S HN 0.914 nan 8.310 nan 0.000 0.510 237 G N 2.282 111.155 108.800 0.122 0.000 3.444 237 G HA2 0.561 4.507 3.960 -0.023 0.000 0.315 237 G HA3 0.561 4.507 3.960 -0.023 0.000 0.315 237 G C -0.583 174.410 174.900 0.154 0.000 1.079 237 G CA -0.785 44.393 45.100 0.130 0.000 1.500 237 G HN 0.682 nan 8.290 nan 0.000 0.518 238 K N -1.382 119.050 120.400 0.053 0.000 3.076 238 K HA 0.145 4.451 4.320 -0.023 0.000 0.314 238 K C -1.606 174.898 176.600 -0.161 0.000 1.113 238 K CA -0.867 55.421 56.287 0.002 0.000 0.860 238 K CB 0.075 32.565 32.500 -0.015 0.000 1.435 238 K HN 0.065 nan 8.250 nan 0.000 0.374 239 S N 0.965 116.464 115.700 -0.336 0.000 2.448 239 S HA 0.179 4.636 4.470 -0.023 0.000 0.279 239 S C -0.458 173.977 174.600 -0.275 0.000 1.195 239 S CA -0.277 57.580 58.200 -0.570 0.000 1.051 239 S CB 0.360 63.120 63.200 -0.734 0.000 0.948 239 S HN 0.501 nan 8.310 nan 0.000 0.493 240 S N 4.147 119.722 115.700 -0.208 0.000 2.465 240 S HA 0.261 4.717 4.470 -0.023 0.000 0.279 240 S C 1.311 175.864 174.600 -0.078 0.000 1.201 240 S CA -0.715 57.427 58.200 -0.097 0.000 1.053 240 S CB 0.655 63.835 63.200 -0.034 0.000 0.953 240 S HN 0.809 nan 8.310 nan 0.000 0.488 241 S N 3.771 119.433 115.700 -0.064 0.000 2.348 241 S HA -0.134 4.322 4.470 -0.023 0.000 0.221 241 S C 2.345 176.934 174.600 -0.019 0.000 1.033 241 S CA 1.682 59.857 58.200 -0.042 0.000 1.010 241 S CB -0.534 62.644 63.200 -0.037 0.000 0.891 241 S HN 0.970 nan 8.310 nan 0.000 0.442 242 S N 1.813 117.503 115.700 -0.015 0.000 2.353 242 S HA -0.115 4.341 4.470 -0.023 0.000 0.222 242 S C 1.911 176.511 174.600 0.000 0.000 1.035 242 S CA 1.660 59.855 58.200 -0.009 0.000 1.025 242 S CB -0.943 62.251 63.200 -0.010 0.000 0.902 242 S HN 0.326 nan 8.310 nan 0.000 0.440 243 V N 1.109 121.034 119.914 0.018 0.000 2.719 243 V HA 0.327 4.433 4.120 -0.023 0.000 0.252 243 V C 1.767 177.907 176.094 0.075 0.000 1.065 243 V CA 0.541 62.865 62.300 0.040 0.000 1.086 243 V CB -1.732 30.152 31.823 0.103 0.000 0.700 243 V HN 0.966 nan 8.190 nan 0.000 0.467 244 G N -0.449 108.402 108.800 0.085 0.000 2.467 244 G HA2 0.373 4.319 3.960 -0.023 0.000 0.242 244 G HA3 0.373 4.319 3.960 -0.023 0.000 0.242 244 G C 0.209 175.223 174.900 0.190 0.000 1.127 244 G CA -0.201 44.955 45.100 0.094 0.000 0.924 244 G HN 1.512 nan 8.290 nan 0.000 0.499 245 G N -1.477 107.375 108.800 0.087 0.000 2.356 245 G HA2 0.488 4.434 3.960 -0.023 0.000 0.288 245 G HA3 0.488 4.434 3.960 -0.023 0.000 0.288 245 G C -0.667 174.058 174.900 -0.291 0.000 1.302 245 G CA -0.500 44.563 45.100 -0.062 0.000 0.887 245 G HN 0.885 nan 8.290 nan 0.000 0.521 246 Y N 0.387 120.414 120.300 -0.455 0.000 2.465 246 Y HA 0.396 4.933 4.550 -0.020 0.000 0.331 246 Y C 1.297 176.787 175.900 -0.682 0.000 1.102 246 Y CA 0.533 58.218 58.100 -0.692 0.000 1.358 246 Y CB 1.016 38.666 38.460 -1.351 0.000 1.213 246 Y HN 0.612 nan 8.280 nan 0.000 0.525 247 V N 2.509 122.259 119.914 -0.273 0.000 2.960 247 V HA 0.859 4.965 4.120 -0.023 0.000 0.315 247 V C -0.809 175.302 176.094 0.028 0.000 1.087 247 V CA -1.243 60.985 62.300 -0.119 0.000 0.982 247 V CB 1.945 33.736 31.823 -0.055 0.000 1.039 247 V HN 0.592 nan 8.190 nan 0.000 0.437 248 F N -0.049 119.840 119.950 -0.102 0.000 2.685 248 F HA 0.990 5.505 4.527 -0.020 0.000 0.315 248 F C -3.249 172.577 175.800 0.043 0.000 1.126 248 F CA -3.103 54.891 58.000 -0.010 0.000 0.950 248 F CB 0.820 39.856 39.000 0.061 0.000 1.360 248 F HN 0.314 nan 8.300 nan 0.000 0.469 249 P HA 0.145 nan 4.420 nan 0.000 0.271 249 P C 0.307 177.571 177.300 -0.061 0.000 1.220 249 P CA -0.099 62.995 63.100 -0.010 0.000 0.768 249 P CB 0.787 32.553 31.700 0.111 0.000 0.848 250 c N 1.622 120.126 118.600 -0.160 0.000 2.409 250 c HA -0.105 4.451 4.570 -0.023 0.000 0.288 250 c C 2.292 176.442 174.090 0.100 0.000 1.395 250 c CA 1.772 58.043 56.329 -0.096 0.000 1.792 250 c CB -1.764 40.703 42.510 -0.073 0.000 1.847 250 c HN 0.625 nan 8.230 nan 0.000 0.534 251 S N 0.700 116.469 115.700 0.114 0.000 2.528 251 S HA 0.309 4.765 4.470 -0.023 0.000 0.219 251 S C 0.939 175.643 174.600 0.174 0.000 0.985 251 S CA 0.469 58.744 58.200 0.125 0.000 0.914 251 S CB -0.264 62.986 63.200 0.084 0.000 0.776 251 S HN 0.584 nan 8.310 nan 0.000 0.526 252 A N 2.164 125.145 122.820 0.268 0.000 2.555 252 A HA 0.402 4.708 4.320 -0.023 0.000 0.233 252 A C 0.408 178.117 177.584 0.207 0.000 1.060 252 A CA 0.152 52.348 52.037 0.266 0.000 0.759 252 A CB -0.202 19.044 19.000 0.409 0.000 0.995 252 A HN 0.343 nan 8.150 nan 0.000 0.506 253 T N 3.728 118.356 114.554 0.124 0.000 2.733 253 T HA 0.463 4.800 4.350 -0.023 0.000 0.294 253 T C 0.136 174.858 174.700 0.036 0.000 0.956 253 T CA -0.111 62.043 62.100 0.089 0.000 0.987 253 T CB 0.123 69.028 68.868 0.062 0.000 0.920 253 T HN 0.432 nan 8.240 nan 0.000 0.470 254 L N 5.143 126.383 121.223 0.029 0.000 2.418 254 L HA 0.389 4.715 4.340 -0.023 0.000 0.265 254 L C -1.802 175.052 176.870 -0.026 0.000 1.143 254 L CA -2.166 52.647 54.840 -0.045 0.000 0.809 254 L CB 0.319 42.364 42.059 -0.024 0.000 1.124 254 L HN 0.366 nan 8.230 nan 0.000 0.456 255 P HA 0.124 nan 4.420 nan 0.000 0.274 255 P C -0.699 176.666 177.300 0.108 0.000 1.237 255 P CA -0.632 62.454 63.100 -0.024 0.000 0.793 255 P CB 0.710 32.328 31.700 -0.137 0.000 0.977 256 S N 0.746 116.483 115.700 0.062 0.000 2.589 256 S HA 0.364 4.820 4.470 -0.023 0.000 0.265 256 S C -0.538 174.171 174.600 0.181 0.000 1.342 256 S CA -0.283 57.956 58.200 0.065 0.000 1.005 256 S CB -0.085 63.105 63.200 -0.017 0.000 0.909 256 S HN 0.390 nan 8.310 nan 0.000 0.555 257 F N 0.522 120.452 119.950 -0.034 0.000 2.507 257 F HA 0.461 4.974 4.527 -0.022 0.000 0.328 257 F C -0.407 175.414 175.800 0.034 0.000 1.136 257 F CA -0.330 57.661 58.000 -0.015 0.000 0.930 257 F CB 1.849 40.745 39.000 -0.173 0.000 1.166 257 F HN 0.659 nan 8.300 nan 0.000 0.436 258 T N 7.382 121.683 114.554 -0.421 0.000 2.767 258 T HA 0.463 4.799 4.350 -0.023 0.000 0.284 258 T C -0.784 173.754 174.700 -0.270 0.000 0.973 258 T CA -0.194 61.744 62.100 -0.269 0.000 0.996 258 T CB 0.336 69.105 68.868 -0.166 0.000 0.927 258 T HN 0.398 nan 8.240 nan 0.000 0.456 259 F N 0.388 120.335 119.950 -0.006 0.000 2.492 259 F HA 0.841 5.357 4.527 -0.018 0.000 0.327 259 F C 0.438 176.346 175.800 0.180 0.000 1.079 259 F CA -1.575 56.518 58.000 0.155 0.000 0.967 259 F CB 0.671 39.909 39.000 0.397 0.000 1.169 259 F HN 0.583 nan 8.300 nan 0.000 0.472 260 G N 1.211 110.282 108.800 0.453 0.000 2.415 260 G HA2 0.517 4.463 3.960 -0.023 0.000 0.269 260 G HA3 0.517 4.463 3.960 -0.023 0.000 0.269 260 G C -1.448 173.614 174.900 0.271 0.000 1.209 260 G CA -0.722 44.563 45.100 0.309 0.000 0.835 260 G HN 0.720 nan 8.290 nan 0.000 0.534 261 V N 2.764 122.702 119.914 0.039 0.000 2.376 261 V HA 0.654 4.760 4.120 -0.023 0.000 0.287 261 V C 1.211 177.330 176.094 0.041 0.000 1.015 261 V CA 0.233 62.563 62.300 0.051 0.000 0.834 261 V CB 0.276 31.980 31.823 -0.199 0.000 1.001 261 V HN 1.490 nan 8.190 nan 0.000 0.428 262 G N 5.239 114.107 108.800 0.114 0.000 2.698 262 G HA2 -0.362 3.584 3.960 -0.023 0.000 0.337 262 G HA3 -0.362 3.584 3.960 -0.023 0.000 0.337 262 G C 1.157 176.056 174.900 -0.001 0.000 1.286 262 G CA 0.995 46.137 45.100 0.069 0.000 1.000 262 G HN 1.299 nan 8.290 nan 0.000 0.547 263 S N 0.737 116.413 115.700 -0.040 0.000 2.603 263 S HA 0.576 5.032 4.470 -0.023 0.000 0.220 263 S C 1.031 175.535 174.600 -0.160 0.000 0.967 263 S CA 1.171 59.309 58.200 -0.104 0.000 0.920 263 S CB 0.050 63.204 63.200 -0.076 0.000 0.773 263 S HN 1.726 nan 8.310 nan 0.000 0.529 264 A N 1.982 124.721 122.820 -0.135 0.000 2.256 264 A HA 0.814 5.120 4.320 -0.023 0.000 0.318 264 A C 0.080 177.534 177.584 -0.217 0.000 1.103 264 A CA -0.837 51.103 52.037 -0.161 0.000 0.860 264 A CB 0.755 19.678 19.000 -0.127 0.000 1.182 264 A HN 0.244 nan 8.150 nan 0.000 0.501 265 R N 0.273 120.628 120.500 -0.241 0.000 2.628 265 R HA 0.527 4.853 4.340 -0.023 0.000 0.288 265 R C -1.587 174.493 176.300 -0.367 0.000 0.980 265 R CA -0.554 55.374 56.100 -0.286 0.000 0.891 265 R CB 1.453 31.608 30.300 -0.242 0.000 1.188 265 R HN 0.584 nan 8.270 nan 0.000 0.450 266 I N 3.069 123.274 120.570 -0.608 0.000 2.410 266 I HA 0.277 4.433 4.170 -0.023 0.000 0.286 266 I C -0.121 175.678 176.117 -0.530 0.000 1.009 266 I CA -0.866 60.032 61.300 -0.671 0.000 1.111 266 I CB 1.977 39.338 38.000 -1.066 0.000 1.262 266 I HN 0.155 nan 8.210 nan 0.000 0.443 267 V N 7.032 126.781 119.914 -0.274 0.000 2.364 267 V HA 0.365 4.471 4.120 -0.023 0.000 0.272 267 V C 0.562 176.574 176.094 -0.137 0.000 1.036 267 V CA -0.569 61.631 62.300 -0.167 0.000 0.880 267 V CB 1.337 33.070 31.823 -0.149 0.000 0.991 267 V HN 0.425 nan 8.190 nan 0.000 0.460 268 I N 7.285 127.835 120.570 -0.033 0.000 2.471 268 I HA 0.236 4.392 4.170 -0.023 0.000 0.286 268 I C -2.186 173.779 176.117 -0.253 0.000 1.079 268 I CA -1.675 59.546 61.300 -0.131 0.000 1.398 268 I CB 0.668 38.708 38.000 0.067 0.000 1.403 268 I HN 0.362 nan 8.210 nan 0.000 0.530 269 P HA 0.050 nan 4.420 nan 0.000 0.271 269 P C 1.068 178.252 177.300 -0.193 0.000 1.216 269 P CA -0.061 62.794 63.100 -0.408 0.000 0.776 269 P CB 0.893 32.190 31.700 -0.672 0.000 0.881 270 G N 2.447 111.210 108.800 -0.061 0.000 2.517 270 G HA2 -0.274 3.672 3.960 -0.023 0.000 0.222 270 G HA3 -0.274 3.672 3.960 -0.023 0.000 0.222 270 G C 0.983 175.930 174.900 0.079 0.000 1.109 270 G CA 0.665 45.781 45.100 0.026 0.000 0.746 270 G HN 0.425 nan 8.290 nan 0.000 0.576 271 D N -0.474 119.979 120.400 0.088 0.000 2.224 271 D HA -0.055 4.571 4.640 -0.023 0.000 0.205 271 D C 1.943 178.363 176.300 0.200 0.000 0.965 271 D CA 0.507 54.617 54.000 0.184 0.000 0.852 271 D CB -0.151 40.767 40.800 0.197 0.000 0.947 271 D HN 0.349 nan 8.370 nan 0.000 0.494 272 Y N 0.737 120.891 120.300 -0.244 0.000 2.333 272 Y HA -0.027 4.514 4.550 -0.014 0.000 0.290 272 Y C 2.312 178.239 175.900 0.045 0.000 1.144 272 Y CA 0.208 58.160 58.100 -0.246 0.000 1.228 272 Y CB -0.458 37.867 38.460 -0.225 0.000 0.985 272 Y HN 0.026 nan 8.280 nan 0.000 0.542 273 I N -1.037 119.664 120.570 0.220 0.000 3.427 273 I HA -0.043 4.113 4.170 -0.023 0.000 0.288 273 I C 0.316 176.633 176.117 0.333 0.000 1.249 273 I CA 0.163 61.567 61.300 0.174 0.000 1.421 273 I CB -0.027 37.938 38.000 -0.058 0.000 1.086 273 I HN -0.109 nan 8.210 nan 0.000 0.448 274 D N 1.061 121.688 120.400 0.379 0.000 2.349 274 D HA -0.081 4.545 4.640 -0.023 0.000 0.266 274 D C 0.682 177.294 176.300 0.520 0.000 1.293 274 D CA 0.304 54.661 54.000 0.596 0.000 0.926 274 D CB 0.440 41.580 40.800 0.567 0.000 1.090 274 D HN 0.082 nan 8.370 nan 0.000 0.502 275 F N 3.398 123.603 119.950 0.426 0.000 2.123 275 F HA 0.324 4.836 4.527 -0.025 0.000 0.289 275 F C 1.265 177.238 175.800 0.289 0.000 1.099 275 F CA 1.498 59.703 58.000 0.342 0.000 1.234 275 F CB 0.034 39.257 39.000 0.371 0.000 1.034 275 F HN 0.453 nan 8.300 nan 0.000 0.479 276 G N -1.160 107.798 108.800 0.262 0.000 2.441 276 G HA2 0.336 4.282 3.960 -0.023 0.000 0.294 276 G HA3 0.336 4.282 3.960 -0.023 0.000 0.294 276 G C -3.111 171.852 174.900 0.105 0.000 1.393 276 G CA -0.971 44.178 45.100 0.082 0.000 0.796 276 G HN -0.128 nan 8.290 nan 0.000 0.494 277 P HA 0.188 nan 4.420 nan 0.000 0.269 277 P C 1.398 178.719 177.300 0.035 0.000 1.209 277 P CA -0.306 62.794 63.100 0.001 0.000 0.776 277 P CB 0.989 32.678 31.700 -0.019 0.000 0.876 278 I N -0.845 119.743 120.570 0.029 0.000 2.546 278 I HA 0.002 4.158 4.170 -0.023 0.000 0.255 278 I C 0.665 176.783 176.117 0.001 0.000 1.163 278 I CA 1.037 62.359 61.300 0.036 0.000 1.457 278 I CB -0.023 38.005 38.000 0.047 0.000 1.092 278 I HN 0.141 nan 8.210 nan 0.000 0.434 279 S N 0.310 116.006 115.700 -0.006 0.000 2.568 279 S HA 0.405 4.861 4.470 -0.023 0.000 0.293 279 S C -0.139 174.452 174.600 -0.016 0.000 1.089 279 S CA -0.470 57.722 58.200 -0.013 0.000 0.945 279 S CB 1.699 64.890 63.200 -0.015 0.000 1.077 279 S HN 0.290 nan 8.310 nan 0.000 0.485 280 T N 2.804 117.346 114.554 -0.019 0.000 2.758 280 T HA 0.419 4.755 4.350 -0.023 0.000 0.281 280 T C 0.832 175.520 174.700 -0.021 0.000 0.963 280 T CA 1.305 63.391 62.100 -0.023 0.000 1.201 280 T CB -0.364 68.488 68.868 -0.026 0.000 0.906 280 T HN 1.314 nan 8.240 nan 0.000 0.528 281 G N 3.163 111.950 108.800 -0.022 0.000 2.392 281 G HA2 -0.116 3.830 3.960 -0.023 0.000 0.215 281 G HA3 -0.116 3.830 3.960 -0.023 0.000 0.215 281 G C 0.092 174.981 174.900 -0.018 0.000 1.097 281 G CA -0.461 44.627 45.100 -0.019 0.000 0.840 281 G HN 0.999 nan 8.290 nan 0.000 0.492 282 S N -1.882 113.766 115.700 -0.087 0.000 4.194 282 S HA -0.189 4.267 4.470 -0.023 0.000 0.849 282 S C 0.899 175.386 174.600 -0.188 0.000 1.237 282 S CA 0.724 58.839 58.200 -0.141 0.000 1.031 282 S CB -0.507 62.645 63.200 -0.079 0.000 1.755 282 S HN 1.425 nan 8.310 nan 0.000 0.305 283 c N 3.875 122.227 118.600 -0.413 0.000 2.486 283 c HA 0.782 5.338 4.570 -0.023 0.000 0.348 283 c C 0.192 174.169 174.090 -0.188 0.000 1.203 283 c CA -0.664 55.439 56.329 -0.377 0.000 1.911 283 c CB 0.934 43.023 42.510 -0.701 0.000 2.340 283 c HN 0.788 nan 8.230 nan 0.000 0.511 284 F N 1.254 121.197 119.950 -0.012 0.000 2.420 284 F HA 0.572 5.086 4.527 -0.022 0.000 0.342 284 F C 0.695 176.723 175.800 0.381 0.000 1.113 284 F CA -0.088 57.997 58.000 0.141 0.000 1.059 284 F CB 0.709 39.807 39.000 0.163 0.000 1.128 284 F HN 0.685 nan 8.300 nan 0.000 0.475 285 G N 2.575 111.229 108.800 -0.245 0.000 2.503 285 G HA2 0.387 4.333 3.960 -0.023 0.000 0.257 285 G HA3 0.387 4.333 3.960 -0.023 0.000 0.257 285 G C 0.718 175.668 174.900 0.083 0.000 1.214 285 G CA -0.247 44.969 45.100 0.194 0.000 0.839 285 G HN 1.016 nan 8.290 nan 0.000 0.559 286 G N -0.237 108.715 108.800 0.252 0.000 2.986 286 G HA2 0.248 4.194 3.960 -0.023 0.000 0.213 286 G HA3 0.248 4.194 3.960 -0.023 0.000 0.213 286 G C 0.464 175.276 174.900 -0.147 0.000 1.156 286 G CA -0.165 44.983 45.100 0.080 0.000 0.763 286 G HN 0.496 nan 8.290 nan 0.000 0.547 287 I N 1.176 121.671 120.570 -0.125 0.000 2.362 287 I HA 0.375 4.531 4.170 -0.023 0.000 0.289 287 I C -0.746 175.313 176.117 -0.097 0.000 0.994 287 I CA -0.659 60.455 61.300 -0.310 0.000 1.158 287 I CB 1.834 39.450 38.000 -0.641 0.000 1.315 287 I HN -0.032 nan 8.210 nan 0.000 0.451 288 Q N 3.402 123.050 119.800 -0.252 0.000 2.528 288 Q HA 0.453 4.779 4.340 -0.023 0.000 0.289 288 Q C -0.423 175.617 176.000 0.067 0.000 1.091 288 Q CA -0.707 55.082 55.803 -0.023 0.000 0.797 288 Q CB 2.122 30.845 28.738 -0.025 0.000 1.466 288 Q HN 0.612 nan 8.270 nan 0.000 0.436 295 A N 1.808 124.637 122.820 0.017 0.000 1.968 295 A HA 0.462 4.768 4.320 -0.023 0.000 0.217 295 A C 2.084 179.664 177.584 -0.006 0.000 1.169 295 A CA 1.535 53.575 52.037 0.004 0.000 0.638 295 A CB -1.278 17.733 19.000 0.019 0.000 0.812 295 A HN 1.029 nan 8.150 nan 0.000 0.446 296 G N -0.737 108.058 108.800 -0.008 0.000 2.650 296 G HA2 0.071 4.017 3.960 -0.023 0.000 0.214 296 G HA3 0.071 4.017 3.960 -0.023 0.000 0.214 296 G C 1.312 176.185 174.900 -0.044 0.000 1.136 296 G CA 0.833 45.922 45.100 -0.019 0.000 0.789 296 G HN 0.480 nan 8.290 nan 0.000 0.536 297 I N -0.762 119.764 120.570 -0.073 0.000 2.927 297 I HA 0.219 4.375 4.170 -0.023 0.000 0.268 297 I C 2.223 178.300 176.117 -0.066 0.000 1.153 297 I CA 0.912 62.148 61.300 -0.107 0.000 1.459 297 I CB 0.394 38.265 38.000 -0.216 0.000 1.149 297 I HN 0.294 nan 8.210 nan 0.000 0.443 298 G N 1.858 110.628 108.800 -0.051 0.000 2.259 298 G HA2 -0.198 3.748 3.960 -0.023 0.000 0.217 298 G HA3 -0.198 3.748 3.960 -0.023 0.000 0.217 298 G C 0.399 175.279 174.900 -0.034 0.000 1.001 298 G CA 0.171 45.255 45.100 -0.027 0.000 0.627 298 G HN 0.383 nan 8.290 nan 0.000 0.501 299 I N -2.014 118.518 120.570 -0.064 0.000 2.969 299 I HA 0.627 4.783 4.170 -0.023 0.000 0.307 299 I C -0.669 175.388 176.117 -0.099 0.000 1.149 299 I CA -1.485 59.770 61.300 -0.076 0.000 1.008 299 I CB 1.705 39.647 38.000 -0.097 0.000 1.232 299 I HN -0.007 nan 8.210 nan 0.000 0.435 300 N N 3.050 121.688 118.700 -0.103 0.000 2.488 300 N HA 0.520 5.246 4.740 -0.023 0.000 0.274 300 N C -1.022 174.409 175.510 -0.131 0.000 1.111 300 N CA -0.317 52.644 53.050 -0.148 0.000 0.974 300 N CB 1.425 39.782 38.487 -0.218 0.000 1.089 300 N HN 0.435 nan 8.380 nan 0.000 0.465 301 I N 2.871 123.371 120.570 -0.117 0.000 2.390 301 I HA 0.211 4.367 4.170 -0.023 0.000 0.283 301 I C -0.667 175.391 176.117 -0.098 0.000 1.016 301 I CA -0.660 60.639 61.300 -0.001 0.000 1.151 301 I CB 0.601 38.660 38.000 0.098 0.000 1.293 301 I HN 0.403 nan 8.210 nan 0.000 0.458 302 F N 5.152 125.152 119.950 0.083 0.000 2.604 302 F HA 0.221 4.732 4.527 -0.026 0.000 0.337 302 F C 1.376 177.257 175.800 0.135 0.000 1.294 302 F CA 0.086 58.131 58.000 0.075 0.000 1.066 302 F CB -0.148 38.951 39.000 0.166 0.000 1.391 302 F HN 0.485 nan 8.300 nan 0.000 0.652 303 G N 1.297 110.212 108.800 0.192 0.000 2.641 303 G HA2 0.063 4.009 3.960 -0.023 0.000 0.239 303 G HA3 0.063 4.009 3.960 -0.023 0.000 0.239 303 G C 0.555 175.574 174.900 0.198 0.000 1.402 303 G CA -0.386 44.840 45.100 0.210 0.000 1.046 303 G HN 0.318 nan 8.290 nan 0.000 0.565 304 D N -1.034 119.490 120.400 0.207 0.000 2.178 304 D HA -0.108 4.518 4.640 -0.023 0.000 0.201 304 D C 2.685 179.122 176.300 0.229 0.000 0.980 304 D CA 0.545 54.688 54.000 0.237 0.000 0.842 304 D CB -0.171 40.839 40.800 0.350 0.000 0.948 304 D HN 0.040 nan 8.370 nan 0.000 0.472 305 V N 1.174 121.208 119.914 0.199 0.000 2.295 305 V HA -0.264 3.842 4.120 -0.023 0.000 0.246 305 V C 2.447 178.682 176.094 0.234 0.000 1.049 305 V CA 1.900 64.321 62.300 0.202 0.000 1.024 305 V CB -0.741 31.149 31.823 0.112 0.000 0.648 305 V HN 0.198 nan 8.190 nan 0.000 0.447 306 A N -0.051 122.887 122.820 0.196 0.000 1.835 306 A HA -0.155 4.151 4.320 -0.023 0.000 0.215 306 A C 2.170 179.956 177.584 0.336 0.000 1.199 306 A CA 1.930 54.140 52.037 0.287 0.000 0.615 306 A CB -0.685 18.442 19.000 0.211 0.000 0.838 306 A HN 0.485 nan 8.150 nan 0.000 0.444 307 L N 0.188 121.576 121.223 0.275 0.000 2.079 307 L HA -0.220 4.106 4.340 -0.023 0.000 0.210 307 L C 2.456 179.424 176.870 0.164 0.000 1.081 307 L CA 1.925 56.901 54.840 0.227 0.000 0.752 307 L CB -0.600 41.552 42.059 0.155 0.000 0.896 307 L HN 0.616 nan 8.230 nan 0.000 0.433 308 K N 0.615 121.116 120.400 0.169 0.000 2.525 308 K HA 0.042 4.348 4.320 -0.023 0.000 0.192 308 K C 1.647 178.413 176.600 0.276 0.000 1.029 308 K CA 0.891 57.258 56.287 0.133 0.000 1.029 308 K CB -0.015 32.547 32.500 0.103 0.000 0.814 308 K HN 0.188 nan 8.250 nan 0.000 0.503 309 A N 0.889 123.918 122.820 0.347 0.000 2.208 309 A HA 0.381 4.687 4.320 -0.023 0.000 0.209 309 A C 0.821 178.521 177.584 0.194 0.000 1.161 309 A CA 0.387 52.608 52.037 0.307 0.000 0.782 309 A CB -0.007 19.125 19.000 0.219 0.000 0.816 309 A HN 0.470 nan 8.150 nan 0.000 0.477 310 A N -1.413 121.523 122.820 0.194 0.000 2.515 310 A HA 0.626 4.932 4.320 -0.023 0.000 0.296 310 A C -1.013 176.629 177.584 0.097 0.000 1.094 310 A CA -0.594 51.540 52.037 0.161 0.000 0.718 310 A CB 0.546 19.707 19.000 0.269 0.000 1.307 310 A HN 0.431 nan 8.150 nan 0.000 0.408 311 F N 2.297 122.188 119.950 -0.098 0.000 2.444 311 F HA 0.506 5.018 4.527 -0.025 0.000 0.360 311 F C -0.350 175.206 175.800 -0.407 0.000 1.106 311 F CA 0.024 57.884 58.000 -0.234 0.000 1.170 311 F CB 0.682 39.531 39.000 -0.253 0.000 1.113 311 F HN 0.263 nan 8.300 nan 0.000 0.521 312 V N 7.156 126.537 119.914 -0.887 0.000 2.417 312 V HA 0.403 4.509 4.120 -0.023 0.000 0.291 312 V C -0.560 174.818 176.094 -1.193 0.000 1.024 312 V CA -0.916 60.763 62.300 -1.034 0.000 0.861 312 V CB 1.455 32.778 31.823 -0.834 0.000 0.985 312 V HN 0.476 nan 8.190 nan 0.000 0.436 313 V N 5.399 124.575 119.914 -1.230 0.000 2.357 313 V HA 0.449 4.555 4.120 -0.023 0.000 0.284 313 V C -0.638 174.806 176.094 -1.085 0.000 1.018 313 V CA -0.357 61.366 62.300 -0.961 0.000 0.841 313 V CB 1.212 32.671 31.823 -0.607 0.000 0.991 313 V HN 0.695 nan 8.190 nan 0.000 0.437 314 F N 3.629 122.912 119.950 -1.112 0.000 2.334 314 F HA 0.355 4.868 4.527 -0.023 0.000 0.365 314 F C 0.686 176.189 175.800 -0.494 0.000 1.124 314 F CA -0.578 56.680 58.000 -1.237 0.000 1.166 314 F CB 0.414 37.946 39.000 -2.447 0.000 1.355 314 F HN 0.493 nan 8.300 nan 0.000 0.532 315 N N 2.231 120.970 118.700 0.066 0.000 2.521 315 N HA 0.246 4.972 4.740 -0.023 0.000 0.236 315 N C 0.539 176.366 175.510 0.529 0.000 1.067 315 N CA -0.191 53.026 53.050 0.279 0.000 0.939 315 N CB 0.849 39.442 38.487 0.176 0.000 1.201 315 N HN 0.629 nan 8.380 nan 0.000 0.511 316 G N 2.194 111.410 108.800 0.695 0.000 3.709 316 G HA2 0.438 4.384 3.960 -0.023 0.000 0.272 316 G HA3 0.438 4.384 3.960 -0.023 0.000 0.272 316 G C 0.471 175.547 174.900 0.293 0.000 1.259 316 G CA -0.187 45.289 45.100 0.627 0.000 1.512 316 G HN 0.756 nan 8.290 nan 0.000 0.625 317 A N 0.005 122.965 122.820 0.233 0.000 2.387 317 A HA 0.418 4.724 4.320 -0.023 0.000 0.251 317 A C 1.483 179.130 177.584 0.104 0.000 1.113 317 A CA 0.155 52.267 52.037 0.125 0.000 0.794 317 A CB 0.111 19.164 19.000 0.089 0.000 1.069 317 A HN 0.234 nan 8.150 nan 0.000 0.506 318 T N 2.100 116.687 114.554 0.055 0.000 3.920 318 T HA 0.275 4.611 4.350 -0.023 0.000 0.254 318 T C -2.147 172.567 174.700 0.023 0.000 1.059 318 T CA 0.556 62.675 62.100 0.031 0.000 0.960 318 T CB -1.414 67.462 68.868 0.012 0.000 1.120 318 T HN 0.558 nan 8.240 nan 0.000 0.629 319 P HA 0.514 nan 4.420 nan 0.000 0.360 319 P C -0.998 176.441 177.300 0.232 0.000 1.457 319 P CA -0.653 62.584 63.100 0.227 0.000 1.396 319 P CB 2.268 34.098 31.700 0.217 0.000 2.445 320 T N -1.107 113.626 114.554 0.298 0.000 2.838 320 T HA 0.789 5.125 4.350 -0.023 0.000 0.292 320 T C -1.303 173.559 174.700 0.269 0.000 1.113 320 T CA -0.834 61.426 62.100 0.266 0.000 1.008 320 T CB 1.151 70.133 68.868 0.190 0.000 1.259 320 T HN 0.274 nan 8.240 nan 0.000 0.520 321 L N 0.692 121.978 121.223 0.105 0.000 2.365 321 L HA 0.834 5.160 4.340 -0.023 0.000 0.273 321 L C 0.029 176.612 176.870 -0.479 0.000 1.000 321 L CA -0.369 54.288 54.840 -0.304 0.000 0.819 321 L CB 1.459 43.297 42.059 -0.369 0.000 1.284 321 L HN 1.164 nan 8.230 nan 0.000 0.418 322 G N 3.318 111.581 108.800 -0.896 0.000 2.470 322 G HA2 0.611 4.557 3.960 -0.023 0.000 0.320 322 G HA3 0.611 4.557 3.960 -0.023 0.000 0.320 322 G C -1.677 172.506 174.900 -1.196 0.000 1.245 322 G CA -0.239 44.203 45.100 -1.097 0.000 0.935 322 G HN 0.320 nan 8.290 nan 0.000 0.476 323 F N 1.334 120.901 119.950 -0.638 0.000 2.477 323 F HA 0.659 5.173 4.527 -0.022 0.000 0.335 323 F C 0.519 176.096 175.800 -0.371 0.000 1.130 323 F CA -0.638 57.088 58.000 -0.457 0.000 0.948 323 F CB 2.544 41.321 39.000 -0.371 0.000 1.154 323 F HN 0.646 nan 8.300 nan 0.000 0.439 324 A N 1.999 124.730 122.820 -0.148 0.000 2.340 324 A HA 0.744 5.050 4.320 -0.023 0.000 0.331 324 A C -0.247 177.364 177.584 0.045 0.000 1.140 324 A CA -0.719 51.278 52.037 -0.066 0.000 0.801 324 A CB 0.717 19.594 19.000 -0.205 0.000 1.234 324 A HN 0.668 nan 8.150 nan 0.000 0.469 325 S N 0.854 116.576 115.700 0.036 0.000 2.566 325 S HA 0.329 4.785 4.470 -0.023 0.000 0.280 325 S C 0.265 174.926 174.600 0.102 0.000 1.343 325 S CA 0.195 58.419 58.200 0.040 0.000 1.036 325 S CB 0.194 63.389 63.200 -0.008 0.000 0.866 325 S HN 0.774 nan 8.310 nan 0.000 0.526 326 K N 0.000 120.452 120.400 0.086 0.000 2.780 326 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 326 K CA 0.000 56.339 56.287 0.086 0.000 0.838 326 K CB 0.000 32.578 32.500 0.130 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543