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 3aq0_1_F DATA FIRST_RESID 9 DATA SEQUENCE DPFSLVADEL SLLSNKLREM VLAEVPKLAS AAEYFFKXXX XGKQFRSTIL DATA SEQUENCE LLMATALXXX XXXXXXXXXX XXXXSELRVR QRGIAEITEM IHVASLLHDD DATA SEQUENCE VLDDAXXXXX XXXXNVVMGN KMSVLAGDFL LSRACGALAA LKNTEVVALL DATA SEQUENCE ATAVEHLVTG ETMEITSSTA ARYSMDYYMQ KTYYKTASLI SNSCKAVAVL DATA SEQUENCE TGQTAEVAVL AFEYGRNLGL AFQLIDDILD FTGTSASLGK GSLSDIRHGV DATA SEQUENCE ITAPILFAME EFPQLREVVD QVAADPRNVD IALEYLGKSK GIQRARELAM DATA SEQUENCE EHANLAAAAI GSLPETDNED VKRSRRALID LTHRVITRNK 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.274 176.300 -0.044 0.000 2.045 9 D CA 0.000 54.002 54.000 0.004 0.000 0.868 9 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 10 P HA -0.061 nan 4.420 nan 0.000 0.217 10 P C 0.880 178.007 177.300 -0.288 0.000 1.148 10 P CA 1.186 64.123 63.100 -0.272 0.000 0.834 10 P CB -0.088 31.348 31.700 -0.441 0.000 0.783 11 F N -0.530 119.420 119.950 0.000 0.000 2.234 11 F HA -0.054 4.516 4.527 0.073 0.000 0.296 11 F C 2.296 178.096 175.800 0.000 0.000 1.089 11 F CA 1.137 59.137 58.000 0.000 0.000 1.343 11 F CB -1.382 37.618 39.000 0.000 0.000 1.040 11 F HN -0.138 nan 8.300 nan 0.000 0.498 12 S N 0.234 116.032 115.700 0.164 0.000 2.481 12 S HA -0.083 4.431 4.470 0.073 0.000 0.231 12 S C 1.889 176.521 174.600 0.054 0.000 0.996 12 S CA 0.441 58.698 58.200 0.095 0.000 0.942 12 S CB -0.386 62.856 63.200 0.070 0.000 0.768 12 S HN 0.226 nan 8.310 nan 0.000 0.520 13 L N 1.734 122.976 121.223 0.032 0.000 2.156 13 L HA 0.202 4.586 4.340 0.073 0.000 0.208 13 L C 1.604 178.483 176.870 0.016 0.000 1.095 13 L CA 1.306 56.151 54.840 0.009 0.000 0.770 13 L CB -0.135 41.912 42.059 -0.020 0.000 0.914 13 L HN 0.309 nan 8.230 nan 0.000 0.439 14 V N -2.109 117.825 119.914 0.032 0.000 3.078 14 V HA 0.478 4.642 4.120 0.073 0.000 0.344 14 V C 1.692 177.819 176.094 0.054 0.000 1.409 14 V CA 0.491 62.812 62.300 0.035 0.000 1.146 14 V CB -0.050 31.789 31.823 0.026 0.000 1.126 14 V HN 0.247 nan 8.190 nan 0.000 0.513 15 A N 0.056 122.913 122.820 0.062 0.000 1.933 15 A HA -0.132 4.231 4.320 0.073 0.000 0.218 15 A C 1.793 179.400 177.584 0.038 0.000 1.175 15 A CA 2.175 54.249 52.037 0.061 0.000 0.628 15 A CB -0.478 18.558 19.000 0.060 0.000 0.814 15 A HN 0.599 nan 8.150 nan 0.000 0.444 16 D N -0.273 120.144 120.400 0.030 0.000 2.104 16 D HA -0.146 4.538 4.640 0.073 0.000 0.194 16 D C 1.933 178.245 176.300 0.020 0.000 0.994 16 D CA 1.556 55.568 54.000 0.021 0.000 0.830 16 D CB -0.317 40.492 40.800 0.017 0.000 0.959 16 D HN 0.648 nan 8.370 nan 0.000 0.452 17 E N -0.016 120.197 120.200 0.022 0.000 2.112 17 E HA -0.032 4.361 4.350 0.073 0.000 0.190 17 E C 2.425 179.039 176.600 0.023 0.000 0.979 17 E CA 0.052 56.464 56.400 0.020 0.000 0.814 17 E CB 0.025 29.736 29.700 0.019 0.000 0.762 17 E HN 0.223 nan 8.360 nan 0.000 0.460 18 L N 0.592 121.834 121.223 0.033 0.000 2.079 18 L HA -0.225 4.159 4.340 0.073 0.000 0.210 18 L C 2.656 179.540 176.870 0.023 0.000 1.081 18 L CA 0.885 55.746 54.840 0.035 0.000 0.752 18 L CB -0.350 41.742 42.059 0.055 0.000 0.896 18 L HN 0.108 nan 8.230 nan 0.000 0.433 19 S N -0.169 115.542 115.700 0.019 0.000 2.356 19 S HA -0.140 4.374 4.470 0.073 0.000 0.223 19 S C 1.962 176.568 174.600 0.010 0.000 1.032 19 S CA 1.152 59.359 58.200 0.012 0.000 1.005 19 S CB -0.176 63.031 63.200 0.011 0.000 0.867 19 S HN 0.283 nan 8.310 nan 0.000 0.449 20 L N 0.976 122.206 121.223 0.011 0.000 2.012 20 L HA -0.123 4.261 4.340 0.073 0.000 0.210 20 L C 2.460 179.335 176.870 0.009 0.000 1.073 20 L CA 1.216 56.062 54.840 0.009 0.000 0.748 20 L CB -0.683 41.382 42.059 0.010 0.000 0.891 20 L HN 0.346 nan 8.230 nan 0.000 0.431 21 L N -0.613 120.617 121.223 0.012 0.000 2.127 21 L HA -0.201 4.182 4.340 0.073 0.000 0.211 21 L C 2.154 179.029 176.870 0.009 0.000 1.089 21 L CA 0.923 55.770 54.840 0.011 0.000 0.757 21 L CB -0.311 41.758 42.059 0.016 0.000 0.899 21 L HN 0.179 nan 8.230 nan 0.000 0.434 22 S N 0.324 116.029 115.700 0.008 0.000 2.881 22 S HA -0.054 4.459 4.470 0.073 0.000 0.228 22 S C 1.315 175.917 174.600 0.003 0.000 0.965 22 S CA 0.419 58.621 58.200 0.004 0.000 0.998 22 S CB -0.605 62.596 63.200 0.001 0.000 0.795 22 S HN 0.573 nan 8.310 nan 0.000 0.518 23 N N 2.717 121.419 118.700 0.004 0.000 2.188 23 N HA -0.170 4.614 4.740 0.073 0.000 0.184 23 N C 1.388 176.900 175.510 0.003 0.000 1.018 23 N CA 1.256 54.309 53.050 0.003 0.000 0.858 23 N CB -0.499 37.990 38.487 0.004 0.000 0.989 23 N HN 0.379 nan 8.380 nan 0.000 0.426 24 K N 0.782 121.184 120.400 0.004 0.000 2.304 24 K HA -0.175 4.189 4.320 0.073 0.000 0.204 24 K C 1.597 178.199 176.600 0.003 0.000 1.044 24 K CA 1.082 57.371 56.287 0.004 0.000 0.932 24 K CB -0.297 32.206 32.500 0.005 0.000 0.735 24 K HN 0.376 nan 8.250 nan 0.000 0.468 25 L N 0.315 121.540 121.223 0.002 0.000 2.042 25 L HA -0.201 4.182 4.340 0.073 0.000 0.210 25 L C 2.839 179.709 176.870 0.001 0.000 1.076 25 L CA 1.412 56.252 54.840 0.001 0.000 0.749 25 L CB -0.579 41.480 42.059 -0.000 0.000 0.893 25 L HN 0.278 nan 8.230 nan 0.000 0.432 26 R N 0.081 120.582 120.500 0.001 0.000 2.094 26 R HA -0.260 4.124 4.340 0.073 0.000 0.239 26 R C 2.230 178.531 176.300 0.002 0.000 1.137 26 R CA 2.181 58.282 56.100 0.001 0.000 0.943 26 R CB -0.420 29.881 30.300 0.002 0.000 0.850 26 R HN 0.457 nan 8.270 nan 0.000 0.433 27 E N 0.237 120.438 120.200 0.003 0.000 2.038 27 E HA -0.252 4.142 4.350 0.073 0.000 0.195 27 E C 1.834 178.436 176.600 0.003 0.000 1.000 27 E CA 1.693 58.095 56.400 0.003 0.000 0.803 27 E CB -0.059 29.643 29.700 0.004 0.000 0.750 27 E HN 0.107 nan 8.360 nan 0.000 0.448 28 M N -0.117 119.486 119.600 0.004 0.000 2.558 28 M HA 0.024 4.547 4.480 0.073 0.000 0.255 28 M C 1.591 177.894 176.300 0.004 0.000 1.113 28 M CA 0.448 55.751 55.300 0.005 0.000 1.097 28 M CB 0.561 33.164 32.600 0.006 0.000 1.426 28 M HN 0.079 nan 8.290 nan 0.000 0.488 29 V N -0.444 119.472 119.914 0.003 0.000 2.300 29 V HA -0.004 4.159 4.120 0.073 0.000 0.241 29 V C 1.597 177.691 176.094 0.001 0.000 1.034 29 V CA 0.438 62.739 62.300 0.002 0.000 1.021 29 V CB -0.150 31.673 31.823 0.001 0.000 0.662 29 V HN 0.291 nan 8.190 nan 0.000 0.458 30 L N 0.532 121.755 121.223 0.001 0.000 2.427 30 L HA -0.052 4.332 4.340 0.073 0.000 0.292 30 L C 0.943 177.813 176.870 0.001 0.000 1.323 30 L CA 1.408 56.248 54.840 0.000 0.000 0.819 30 L CB -0.493 41.566 42.059 0.001 0.000 1.051 30 L HN 0.373 nan 8.230 nan 0.000 0.608 31 A N 2.184 125.004 122.820 0.000 0.000 2.473 31 A HA 0.107 4.471 4.320 0.073 0.000 0.282 31 A C 0.238 177.823 177.584 0.001 0.000 1.163 31 A CA -0.334 51.703 52.037 -0.000 0.000 0.827 31 A CB -0.563 18.436 19.000 -0.002 0.000 1.098 31 A HN 0.537 nan 8.150 nan 0.000 0.515 32 E N 2.648 122.850 120.200 0.003 0.000 2.257 32 E HA 0.182 4.575 4.350 0.073 0.000 0.278 32 E C 0.251 176.854 176.600 0.005 0.000 1.049 32 E CA -0.170 56.233 56.400 0.005 0.000 0.876 32 E CB 1.428 31.133 29.700 0.009 0.000 1.035 32 E HN 0.346 nan 8.360 nan 0.000 0.419 33 V N 4.404 124.320 119.914 0.004 0.000 3.473 33 V HA -0.007 4.157 4.120 0.073 0.000 0.253 33 V C -1.445 174.650 176.094 0.002 0.000 1.340 33 V CA -0.055 62.248 62.300 0.005 0.000 1.103 33 V CB 0.100 31.926 31.823 0.005 0.000 0.881 33 V HN 0.387 nan 8.190 nan 0.000 0.451 34 P HA -0.173 nan 4.420 nan 0.000 0.219 34 P C 0.581 177.877 177.300 -0.006 0.000 1.144 34 P CA 1.096 64.193 63.100 -0.004 0.000 0.806 34 P CB -0.085 31.612 31.700 -0.005 0.000 0.771 35 K N -0.058 120.340 120.400 -0.004 0.000 3.245 35 K HA 0.083 4.447 4.320 0.073 0.000 0.285 35 K C 0.777 177.375 176.600 -0.003 0.000 1.156 35 K CA 0.255 56.538 56.287 -0.006 0.000 1.162 35 K CB -1.143 31.356 32.500 -0.003 0.000 1.365 35 K HN 0.119 nan 8.250 nan 0.000 0.316 36 L N -0.576 120.644 121.223 -0.005 0.000 2.858 36 L HA 0.233 4.617 4.340 0.073 0.000 0.251 36 L C 1.423 178.282 176.870 -0.019 0.000 1.149 36 L CA 0.342 55.182 54.840 -0.001 0.000 0.955 36 L CB -0.305 41.759 42.059 0.009 0.000 1.289 36 L HN 0.287 nan 8.230 nan 0.000 0.542 37 A N 0.457 123.261 122.820 -0.027 0.000 2.024 37 A HA -0.219 4.145 4.320 0.073 0.000 0.220 37 A C 2.368 179.900 177.584 -0.086 0.000 1.164 37 A CA 1.884 53.900 52.037 -0.035 0.000 0.643 37 A CB -0.282 18.705 19.000 -0.022 0.000 0.806 37 A HN 0.568 nan 8.150 nan 0.000 0.451 38 S N 0.308 115.949 115.700 -0.098 0.000 2.374 38 S HA -0.126 4.387 4.470 0.073 0.000 0.227 38 S C 2.007 176.445 174.600 -0.271 0.000 1.037 38 S CA 1.539 59.631 58.200 -0.179 0.000 1.024 38 S CB -0.725 62.448 63.200 -0.045 0.000 0.861 38 S HN 0.969 nan 8.310 nan 0.000 0.456 39 A N 1.708 124.482 122.820 -0.077 0.000 1.970 39 A HA 0.567 4.931 4.320 0.073 0.000 0.216 39 A C 2.454 179.961 177.584 -0.128 0.000 1.170 39 A CA 1.130 53.165 52.037 -0.003 0.000 0.645 39 A CB -1.213 17.848 19.000 0.102 0.000 0.816 39 A HN 0.816 nan 8.150 nan 0.000 0.447 40 A N 0.445 123.206 122.820 -0.099 0.000 2.019 40 A HA -0.131 4.233 4.320 0.073 0.000 0.219 40 A C 1.892 179.419 177.584 -0.095 0.000 1.164 40 A CA 2.017 53.996 52.037 -0.096 0.000 0.644 40 A CB -0.399 18.567 19.000 -0.057 0.000 0.805 40 A HN 0.698 nan 8.150 nan 0.000 0.449 41 E N -0.539 119.548 120.200 -0.188 0.000 2.046 41 E HA -0.109 4.284 4.350 0.073 0.000 0.190 41 E C 0.063 176.485 176.600 -0.296 0.000 0.982 41 E CA 0.631 56.926 56.400 -0.174 0.000 0.800 41 E CB -0.543 28.837 29.700 -0.534 0.000 0.756 41 E HN 0.651 nan 8.360 nan 0.000 0.449 42 Y N 0.779 120.870 120.300 -0.348 0.000 2.442 42 Y HA 0.212 4.806 4.550 0.074 0.000 0.330 42 Y C -0.339 174.814 175.900 -1.245 0.000 1.129 42 Y CA -0.394 57.317 58.100 -0.648 0.000 1.365 42 Y CB -0.227 37.789 38.460 -0.740 0.000 1.233 42 Y HN 0.066 nan 8.280 nan 0.000 0.529 43 F N 1.462 121.580 119.950 0.281 0.000 2.351 43 F HA -0.241 4.329 4.527 0.073 0.000 0.299 43 F C -0.487 175.331 175.800 0.030 0.000 1.069 43 F CA -0.949 57.153 58.000 0.169 0.000 1.077 43 F CB -2.770 36.293 39.000 0.106 0.000 1.431 43 F HN 0.448 nan 8.300 nan 0.000 0.798 44 F N 1.910 121.907 119.950 0.078 0.000 2.514 44 F HA 0.452 5.023 4.527 0.073 0.000 0.399 44 F C 0.930 176.754 175.800 0.041 0.000 1.011 44 F CA -0.327 57.713 58.000 0.067 0.000 1.109 44 F CB -0.040 38.974 39.000 0.023 0.000 0.980 44 F HN 0.685 nan 8.300 nan 0.000 0.538 51 K N 0.608 121.056 120.400 0.081 0.000 2.235 51 K HA 0.651 5.014 4.320 0.073 0.000 0.266 51 K C -0.525 176.120 176.600 0.075 0.000 0.980 51 K CA -0.146 56.191 56.287 0.084 0.000 0.849 51 K CB 1.240 33.789 32.500 0.082 0.000 1.098 51 K HN 0.381 nan 8.250 nan 0.000 0.445 52 Q N 4.430 124.278 119.800 0.080 0.000 2.506 52 Q HA 0.149 4.533 4.340 0.073 0.000 0.380 52 Q C -0.108 175.927 176.000 0.057 0.000 0.867 52 Q CA -0.269 55.560 55.803 0.044 0.000 1.093 52 Q CB 0.234 28.986 28.738 0.023 0.000 1.388 52 Q HN 0.672 nan 8.270 nan 0.000 0.400 53 F N 1.525 121.419 119.950 -0.093 0.000 2.087 53 F HA -0.260 4.311 4.527 0.073 0.000 0.299 53 F C 2.115 177.829 175.800 -0.143 0.000 1.100 53 F CA 1.913 59.842 58.000 -0.118 0.000 1.226 53 F CB 0.236 39.122 39.000 -0.190 0.000 0.983 53 F HN 0.191 nan 8.300 nan 0.000 0.479 54 R N -0.615 119.784 120.500 -0.168 0.000 2.091 54 R HA -0.160 4.224 4.340 0.073 0.000 0.238 54 R C 2.579 178.755 176.300 -0.207 0.000 1.136 54 R CA 1.728 57.677 56.100 -0.250 0.000 0.959 54 R CB -0.618 29.550 30.300 -0.221 0.000 0.856 54 R HN 0.232 nan 8.270 nan 0.000 0.437 55 S N -0.706 114.911 115.700 -0.139 0.000 2.368 55 S HA -0.109 4.404 4.470 0.073 0.000 0.224 55 S C 1.781 176.318 174.600 -0.105 0.000 1.029 55 S CA 1.667 59.809 58.200 -0.098 0.000 0.988 55 S CB -0.152 63.014 63.200 -0.057 0.000 0.838 55 S HN 0.435 nan 8.310 nan 0.000 0.462 56 T N 2.802 117.287 114.554 -0.116 0.000 2.607 56 T HA -0.117 4.277 4.350 0.073 0.000 0.267 56 T C 1.718 176.320 174.700 -0.165 0.000 1.049 56 T CA 1.565 63.594 62.100 -0.117 0.000 1.162 56 T CB -0.579 68.233 68.868 -0.093 0.000 0.863 56 T HN 0.305 nan 8.240 nan 0.000 0.424 57 I N 0.603 121.007 120.570 -0.278 0.000 2.185 57 I HA -0.210 4.004 4.170 0.073 0.000 0.246 57 I C 2.312 178.351 176.117 -0.130 0.000 1.088 57 I CA 1.411 62.580 61.300 -0.217 0.000 1.347 57 I CB -0.365 37.478 38.000 -0.263 0.000 1.041 57 I HN 0.222 nan 8.210 nan 0.000 0.415 58 L N -0.338 120.813 121.223 -0.121 0.000 2.109 58 L HA -0.167 4.216 4.340 0.073 0.000 0.207 58 L C 2.439 179.266 176.870 -0.072 0.000 1.086 58 L CA 0.986 55.776 54.840 -0.083 0.000 0.760 58 L CB -0.343 41.671 42.059 -0.075 0.000 0.910 58 L HN 0.261 nan 8.230 nan 0.000 0.437 59 L N -0.622 120.557 121.223 -0.073 0.000 2.109 59 L HA -0.193 4.190 4.340 0.073 0.000 0.207 59 L C 2.482 179.316 176.870 -0.061 0.000 1.086 59 L CA 0.997 55.803 54.840 -0.057 0.000 0.760 59 L CB -0.343 41.687 42.059 -0.047 0.000 0.910 59 L HN 0.261 nan 8.230 nan 0.000 0.437 60 L N -1.117 120.060 121.223 -0.076 0.000 2.017 60 L HA -0.256 4.128 4.340 0.073 0.000 0.208 60 L C 2.644 179.454 176.870 -0.101 0.000 1.073 60 L CA 1.138 55.927 54.840 -0.084 0.000 0.745 60 L CB -0.418 41.581 42.059 -0.099 0.000 0.894 60 L HN 0.316 nan 8.230 nan 0.000 0.432 61 M N 0.155 119.684 119.600 -0.118 0.000 2.149 61 M HA -0.169 4.354 4.480 0.073 0.000 0.261 61 M C 2.258 178.512 176.300 -0.077 0.000 1.064 61 M CA 1.936 57.164 55.300 -0.120 0.000 1.102 61 M CB -0.455 32.081 32.600 -0.106 0.000 1.369 61 M HN 0.220 nan 8.290 nan 0.000 0.408 62 A N -0.703 122.081 122.820 -0.060 0.000 1.859 62 A HA -0.235 4.128 4.320 0.073 0.000 0.217 62 A C 2.243 179.802 177.584 -0.041 0.000 1.198 62 A CA 2.842 54.853 52.037 -0.043 0.000 0.629 62 A CB -1.696 17.282 19.000 -0.037 0.000 0.830 62 A HN 0.668 nan 8.150 nan 0.000 0.446 63 T N -1.696 112.831 114.554 -0.044 0.000 2.867 63 T HA 0.156 4.550 4.350 0.073 0.000 0.268 63 T C 1.773 176.447 174.700 -0.044 0.000 1.057 63 T CA 1.243 63.320 62.100 -0.038 0.000 1.136 63 T CB -0.494 68.353 68.868 -0.034 0.000 0.874 63 T HN 0.635 nan 8.240 nan 0.000 0.466 64 A N 0.734 123.517 122.820 -0.061 0.000 2.239 64 A HA 0.470 4.834 4.320 0.073 0.000 0.209 64 A C 0.887 178.437 177.584 -0.057 0.000 1.171 64 A CA 0.237 52.232 52.037 -0.069 0.000 0.768 64 A CB -0.612 18.323 19.000 -0.108 0.000 0.790 64 A HN 0.575 nan 8.150 nan 0.000 0.478 84 E N 0.579 120.775 120.200 -0.007 0.000 2.208 84 E HA -0.037 4.357 4.350 0.073 0.000 0.193 84 E C 1.830 178.425 176.600 -0.009 0.000 0.988 84 E CA 1.171 57.566 56.400 -0.008 0.000 0.828 84 E CB -0.006 29.689 29.700 -0.007 0.000 0.763 84 E HN 0.451 nan 8.360 nan 0.000 0.478 85 L N 1.157 122.375 121.223 -0.010 0.000 2.072 85 L HA -0.067 4.317 4.340 0.073 0.000 0.205 85 L C 2.242 179.105 176.870 -0.013 0.000 1.079 85 L CA 1.508 56.341 54.840 -0.011 0.000 0.752 85 L CB -0.356 41.696 42.059 -0.011 0.000 0.906 85 L HN -0.052 nan 8.230 nan 0.000 0.436 86 R N -0.738 119.754 120.500 -0.012 0.000 2.115 86 R HA -0.059 4.325 4.340 0.073 0.000 0.230 86 R C 2.119 178.410 176.300 -0.014 0.000 1.111 86 R CA 1.364 57.456 56.100 -0.014 0.000 0.976 86 R CB -0.529 29.763 30.300 -0.013 0.000 0.870 86 R HN 0.335 nan 8.270 nan 0.000 0.445 87 V N 0.711 120.618 119.914 -0.012 0.000 2.358 87 V HA -0.231 3.932 4.120 0.073 0.000 0.246 87 V C 2.302 178.387 176.094 -0.014 0.000 1.047 87 V CA 1.746 64.038 62.300 -0.012 0.000 1.035 87 V CB -0.389 31.427 31.823 -0.010 0.000 0.658 87 V HN 0.313 nan 8.190 nan 0.000 0.452 88 R N -0.519 119.972 120.500 -0.014 0.000 2.119 88 R HA -0.082 4.302 4.340 0.073 0.000 0.222 88 R C 2.374 178.663 176.300 -0.018 0.000 1.088 88 R CA 0.960 57.051 56.100 -0.016 0.000 0.984 88 R CB -0.247 30.045 30.300 -0.014 0.000 0.884 88 R HN 0.586 nan 8.270 nan 0.000 0.447 89 Q N 0.223 120.013 119.800 -0.018 0.000 2.079 89 Q HA -0.109 4.275 4.340 0.073 0.000 0.200 89 Q C 2.122 178.108 176.000 -0.024 0.000 0.974 89 Q CA 1.183 56.974 55.803 -0.021 0.000 0.840 89 Q CB -0.051 28.674 28.738 -0.021 0.000 0.898 89 Q HN 0.217 nan 8.270 nan 0.000 0.430 90 R N 0.009 120.495 120.500 -0.022 0.000 2.120 90 R HA -0.117 4.267 4.340 0.073 0.000 0.234 90 R C 2.207 178.493 176.300 -0.024 0.000 1.123 90 R CA 1.170 57.256 56.100 -0.023 0.000 0.975 90 R CB -0.336 29.953 30.300 -0.018 0.000 0.866 90 R HN 0.342 nan 8.270 nan 0.000 0.446 91 G N 0.989 109.775 108.800 -0.023 0.000 2.418 91 G HA2 -0.240 3.763 3.960 0.073 0.000 0.217 91 G HA3 -0.240 3.763 3.960 0.073 0.000 0.217 91 G C 1.428 176.310 174.900 -0.029 0.000 1.158 91 G CA 0.643 45.728 45.100 -0.025 0.000 0.771 91 G HN 0.237 nan 8.290 nan 0.000 0.545 92 I N 1.344 121.897 120.570 -0.028 0.000 2.208 92 I HA -0.236 3.977 4.170 0.073 0.000 0.245 92 I C 3.296 179.391 176.117 -0.036 0.000 1.097 92 I CA 1.013 62.294 61.300 -0.031 0.000 1.363 92 I CB -0.247 37.737 38.000 -0.026 0.000 1.051 92 I HN 0.270 nan 8.210 nan 0.000 0.413 93 A N 0.192 122.990 122.820 -0.038 0.000 1.902 93 A HA -0.271 4.093 4.320 0.073 0.000 0.217 93 A C 2.307 179.868 177.584 -0.039 0.000 1.181 93 A CA 1.866 53.876 52.037 -0.044 0.000 0.623 93 A CB -0.659 18.314 19.000 -0.044 0.000 0.818 93 A HN 0.481 nan 8.150 nan 0.000 0.443 94 E N -0.186 119.995 120.200 -0.033 0.000 2.033 94 E HA -0.229 4.165 4.350 0.073 0.000 0.199 94 E C 1.926 178.504 176.600 -0.036 0.000 1.011 94 E CA 1.744 58.126 56.400 -0.030 0.000 0.815 94 E CB -0.273 29.409 29.700 -0.029 0.000 0.755 94 E HN 0.653 nan 8.360 nan 0.000 0.451 95 I N 0.600 121.145 120.570 -0.041 0.000 2.163 95 I HA -0.297 3.916 4.170 0.073 0.000 0.243 95 I C 2.594 178.686 176.117 -0.041 0.000 1.085 95 I CA 1.586 62.857 61.300 -0.048 0.000 1.347 95 I CB -0.434 37.538 38.000 -0.046 0.000 1.044 95 I HN 0.173 nan 8.210 nan 0.000 0.408 96 T N -0.349 114.183 114.554 -0.037 0.000 2.720 96 T HA -0.242 4.152 4.350 0.073 0.000 0.268 96 T C 1.821 176.516 174.700 -0.009 0.000 1.037 96 T CA 1.718 63.799 62.100 -0.032 0.000 1.144 96 T CB -0.225 68.613 68.868 -0.049 0.000 0.864 96 T HN 0.275 nan 8.240 nan 0.000 0.444 97 E N 0.815 121.006 120.200 -0.016 0.000 2.106 97 E HA -0.001 4.392 4.350 0.073 0.000 0.192 97 E C 2.128 178.746 176.600 0.029 0.000 0.984 97 E CA 1.092 57.500 56.400 0.013 0.000 0.806 97 E CB -0.314 29.382 29.700 -0.006 0.000 0.750 97 E HN 0.483 nan 8.360 nan 0.000 0.458 98 M N -0.381 119.211 119.600 -0.013 0.000 2.080 98 M HA -0.157 4.366 4.480 0.073 0.000 0.260 98 M C 2.172 178.439 176.300 -0.055 0.000 1.068 98 M CA 1.482 56.756 55.300 -0.043 0.000 1.109 98 M CB -0.320 32.233 32.600 -0.078 0.000 1.342 98 M HN 0.162 nan 8.290 nan 0.000 0.405 99 I N -1.086 119.457 120.570 -0.045 0.000 2.286 99 I HA -0.309 3.905 4.170 0.073 0.000 0.248 99 I C 2.488 178.578 176.117 -0.046 0.000 1.115 99 I CA 1.416 62.681 61.300 -0.059 0.000 1.392 99 I CB -0.598 37.373 38.000 -0.047 0.000 1.065 99 I HN 0.360 nan 8.210 nan 0.000 0.418 100 H N 0.866 119.886 119.070 -0.083 0.000 2.293 100 H HA -0.135 4.465 4.556 0.073 0.000 0.300 100 H C 2.137 177.417 175.328 -0.080 0.000 1.082 100 H CA 2.102 58.105 56.048 -0.074 0.000 1.308 100 H CB -0.208 29.516 29.762 -0.063 0.000 1.375 100 H HN 0.017 nan 8.280 nan 0.000 0.495 101 V N 0.979 120.812 119.914 -0.134 0.000 2.407 101 V HA -0.255 3.909 4.120 0.073 0.000 0.248 101 V C 2.765 178.729 176.094 -0.217 0.000 1.055 101 V CA 1.587 63.776 62.300 -0.186 0.000 1.049 101 V CB -1.332 30.449 31.823 -0.070 0.000 0.662 101 V HN 0.714 nan 8.190 nan 0.000 0.455 102 A N -0.735 121.962 122.820 -0.205 0.000 1.940 102 A HA -0.242 4.122 4.320 0.073 0.000 0.219 102 A C 2.524 179.910 177.584 -0.330 0.000 1.176 102 A CA 2.265 54.124 52.037 -0.295 0.000 0.631 102 A CB -0.747 18.076 19.000 -0.295 0.000 0.814 102 A HN 0.467 nan 8.150 nan 0.000 0.446 103 S N -0.467 115.081 115.700 -0.254 0.000 2.370 103 S HA -0.107 4.407 4.470 0.073 0.000 0.226 103 S C 1.837 176.336 174.600 -0.169 0.000 1.033 103 S CA 1.494 59.580 58.200 -0.191 0.000 1.011 103 S CB -0.443 62.639 63.200 -0.195 0.000 0.852 103 S HN 0.530 nan 8.310 nan 0.000 0.457 104 L N 0.806 121.879 121.223 -0.250 0.000 2.083 104 L HA -0.099 4.285 4.340 0.073 0.000 0.209 104 L C 2.208 179.020 176.870 -0.098 0.000 1.083 104 L CA 0.967 55.697 54.840 -0.183 0.000 0.752 104 L CB -0.556 41.365 42.059 -0.230 0.000 0.899 104 L HN 0.304 nan 8.230 nan 0.000 0.433 105 L N -1.256 119.906 121.223 -0.102 0.000 2.027 105 L HA -0.212 4.172 4.340 0.073 0.000 0.206 105 L C 2.491 179.427 176.870 0.110 0.000 1.074 105 L CA 1.363 56.193 54.840 -0.017 0.000 0.745 105 L CB -0.687 41.352 42.059 -0.032 0.000 0.898 105 L HN 0.320 nan 8.230 nan 0.000 0.433 106 H N -0.779 118.261 119.070 -0.049 0.000 2.470 106 H HA -0.098 4.501 4.556 0.073 0.000 0.289 106 H C 1.374 176.682 175.328 -0.033 0.000 1.033 106 H CA 0.529 56.556 56.048 -0.035 0.000 1.331 106 H CB 0.340 30.080 29.762 -0.035 0.000 1.414 106 H HN 0.322 nan 8.280 nan 0.000 0.545 107 D N 0.418 120.867 120.400 0.081 0.000 2.310 107 D HA -0.096 4.588 4.640 0.073 0.000 0.212 107 D C 1.149 177.462 176.300 0.022 0.000 0.965 107 D CA 0.754 54.773 54.000 0.032 0.000 0.879 107 D CB -0.160 40.644 40.800 0.007 0.000 0.921 107 D HN 0.355 nan 8.370 nan 0.000 0.510 108 D N -0.193 120.222 120.400 0.025 0.000 2.347 108 D HA -0.010 4.674 4.640 0.073 0.000 0.213 108 D C 0.278 176.586 176.300 0.013 0.000 0.985 108 D CA 0.063 54.073 54.000 0.017 0.000 0.879 108 D CB 0.384 41.193 40.800 0.015 0.000 0.919 108 D HN 0.001 nan 8.370 nan 0.000 0.526 109 V N 1.882 121.802 119.914 0.011 0.000 2.540 109 V HA -0.003 4.161 4.120 0.073 0.000 0.297 109 V C 0.622 176.709 176.094 -0.012 0.000 1.024 109 V CA 0.256 62.551 62.300 -0.009 0.000 1.105 109 V CB 0.473 32.272 31.823 -0.040 0.000 0.938 109 V HN 0.000 nan 8.190 nan 0.000 0.482 110 L N 4.444 125.659 121.223 -0.012 0.000 2.322 110 L HA 0.622 5.006 4.340 0.073 0.000 0.269 110 L C -0.371 176.489 176.870 -0.016 0.000 1.012 110 L CA -0.804 54.028 54.840 -0.013 0.000 0.815 110 L CB 1.905 43.958 42.059 -0.011 0.000 1.295 110 L HN 0.562 nan 8.230 nan 0.000 0.438 111 D N -0.887 119.503 120.400 -0.016 0.000 2.487 111 D HA 0.121 4.805 4.640 0.073 0.000 0.262 111 D C 0.648 176.939 176.300 -0.015 0.000 1.130 111 D CA -0.360 53.630 54.000 -0.016 0.000 1.038 111 D CB 0.599 41.389 40.800 -0.016 0.000 1.142 111 D HN 0.624 nan 8.370 nan 0.000 0.575 112 D N -0.139 120.253 120.400 -0.014 0.000 2.565 112 D HA -0.287 4.396 4.640 0.073 0.000 0.189 112 D C 0.405 176.698 176.300 -0.013 0.000 1.052 112 D CA 1.734 55.726 54.000 -0.012 0.000 0.889 112 D CB 0.014 40.807 40.800 -0.012 0.000 0.911 112 D HN 0.342 nan 8.370 nan 0.000 0.464 124 V N 2.513 122.432 119.914 0.009 0.000 2.267 124 V HA 0.245 4.409 4.120 0.073 0.000 0.254 124 V C 0.765 176.863 176.094 0.005 0.000 1.144 124 V CA 0.124 62.430 62.300 0.009 0.000 0.992 124 V CB 0.664 32.491 31.823 0.008 0.000 1.199 124 V HN 0.118 nan 8.190 nan 0.000 0.493 125 V N 3.499 123.417 119.914 0.007 0.000 3.359 125 V HA 0.324 4.488 4.120 0.073 0.000 0.245 125 V C 0.282 176.379 176.094 0.006 0.000 1.247 125 V CA 0.167 62.469 62.300 0.003 0.000 1.145 125 V CB 0.721 32.545 31.823 0.002 0.000 0.906 125 V HN 0.763 nan 8.190 nan 0.000 0.464 126 M N 0.448 120.055 119.600 0.012 0.000 2.284 126 M HA 0.584 5.108 4.480 0.073 0.000 0.229 126 M C 0.586 176.901 176.300 0.026 0.000 0.984 126 M CA -0.731 54.580 55.300 0.018 0.000 1.016 126 M CB -0.113 32.497 32.600 0.015 0.000 2.379 126 M HN 0.071 nan 8.290 nan 0.000 0.459 127 G N 3.122 111.941 108.800 0.032 0.000 2.663 127 G HA2 -0.389 3.615 3.960 0.073 0.000 0.222 127 G HA3 -0.389 3.615 3.960 0.073 0.000 0.222 127 G C 1.180 176.095 174.900 0.025 0.000 1.146 127 G CA 2.034 47.154 45.100 0.033 0.000 0.764 127 G HN 0.746 nan 8.290 nan 0.000 0.608 128 N N 0.306 119.015 118.700 0.015 0.000 2.025 128 N HA -0.064 4.719 4.740 0.073 0.000 0.194 128 N C 2.211 177.725 175.510 0.006 0.000 1.044 128 N CA 1.673 54.727 53.050 0.007 0.000 0.851 128 N CB -0.203 38.284 38.487 -0.001 0.000 1.036 128 N HN 0.403 nan 8.380 nan 0.000 0.422 129 K N -0.840 119.564 120.400 0.007 0.000 2.228 129 K HA 0.002 4.366 4.320 0.073 0.000 0.202 129 K C 1.769 178.380 176.600 0.019 0.000 1.051 129 K CA 0.577 56.867 56.287 0.006 0.000 0.960 129 K CB -0.029 32.473 32.500 0.003 0.000 0.743 129 K HN 0.178 nan 8.250 nan 0.000 0.458 130 M N 0.619 120.234 119.600 0.025 0.000 2.254 130 M HA -0.065 4.458 4.480 0.073 0.000 0.265 130 M C 1.852 178.182 176.300 0.050 0.000 1.066 130 M CA 1.493 56.812 55.300 0.033 0.000 1.123 130 M CB 0.195 32.816 32.600 0.034 0.000 1.388 130 M HN -0.104 nan 8.290 nan 0.000 0.425 131 S N -0.932 114.801 115.700 0.056 0.000 2.395 131 S HA -0.058 4.456 4.470 0.073 0.000 0.225 131 S C 1.854 176.545 174.600 0.151 0.000 1.027 131 S CA 1.151 59.402 58.200 0.084 0.000 0.965 131 S CB -0.353 62.889 63.200 0.070 0.000 0.812 131 S HN 0.334 nan 8.310 nan 0.000 0.482 132 V N 1.806 121.778 119.914 0.095 0.000 2.287 132 V HA -0.158 4.006 4.120 0.073 0.000 0.248 132 V C 2.260 178.461 176.094 0.178 0.000 1.053 132 V CA 1.522 63.863 62.300 0.067 0.000 1.027 132 V CB -0.571 31.227 31.823 -0.042 0.000 0.646 132 V HN 0.333 nan 8.190 nan 0.000 0.447 133 L N 0.248 121.538 121.223 0.111 0.000 2.093 133 L HA -0.002 4.382 4.340 0.073 0.000 0.208 133 L C 2.395 179.352 176.870 0.145 0.000 1.085 133 L CA 2.210 57.115 54.840 0.109 0.000 0.755 133 L CB -0.891 41.203 42.059 0.058 0.000 0.904 133 L HN 0.258 nan 8.230 nan 0.000 0.435 134 A N -1.257 121.637 122.820 0.124 0.000 1.970 134 A HA 0.082 4.446 4.320 0.073 0.000 0.216 134 A C 2.291 179.957 177.584 0.137 0.000 1.170 134 A CA 1.068 53.182 52.037 0.128 0.000 0.645 134 A CB -1.151 17.888 19.000 0.066 0.000 0.816 134 A HN 0.455 nan 8.150 nan 0.000 0.447 135 G N 0.107 108.955 108.800 0.081 0.000 2.404 135 G HA2 -0.203 3.800 3.960 0.073 0.000 0.215 135 G HA3 -0.203 3.800 3.960 0.073 0.000 0.215 135 G C 1.077 175.910 174.900 -0.112 0.000 1.174 135 G CA 1.170 46.157 45.100 -0.187 0.000 0.780 135 G HN 0.427 nan 8.290 nan 0.000 0.537 136 D N 0.074 120.564 120.400 0.151 0.000 2.117 136 D HA -0.119 4.564 4.640 0.073 0.000 0.197 136 D C 1.924 178.280 176.300 0.092 0.000 0.987 136 D CA 0.545 54.627 54.000 0.136 0.000 0.829 136 D CB -0.420 40.484 40.800 0.173 0.000 0.961 136 D HN 0.315 nan 8.370 nan 0.000 0.460 137 F N 1.102 121.053 119.950 0.002 0.000 2.134 137 F HA -0.123 4.448 4.527 0.072 0.000 0.299 137 F C 1.972 177.754 175.800 -0.030 0.000 1.097 137 F CA 1.162 59.156 58.000 -0.011 0.000 1.264 137 F CB -0.213 38.783 39.000 -0.007 0.000 1.001 137 F HN -0.096 nan 8.300 nan 0.000 0.479 138 L N -0.364 120.787 121.223 -0.120 0.000 2.109 138 L HA -0.179 4.204 4.340 0.073 0.000 0.207 138 L C 2.510 179.247 176.870 -0.223 0.000 1.086 138 L CA 0.858 55.561 54.840 -0.227 0.000 0.760 138 L CB -0.651 41.357 42.059 -0.084 0.000 0.910 138 L HN 0.229 nan 8.230 nan 0.000 0.437 139 L N -0.421 120.703 121.223 -0.165 0.000 2.046 139 L HA -0.201 4.182 4.340 0.073 0.000 0.208 139 L C 2.898 179.691 176.870 -0.128 0.000 1.077 139 L CA 1.628 56.390 54.840 -0.131 0.000 0.747 139 L CB -0.426 41.580 42.059 -0.088 0.000 0.896 139 L HN 0.414 nan 8.230 nan 0.000 0.432 140 S N -0.729 114.885 115.700 -0.143 0.000 2.383 140 S HA -0.170 4.343 4.470 0.073 0.000 0.227 140 S C 2.097 176.587 174.600 -0.184 0.000 1.026 140 S CA 0.509 58.630 58.200 -0.132 0.000 0.981 140 S CB -0.233 62.910 63.200 -0.095 0.000 0.818 140 S HN 0.223 nan 8.310 nan 0.000 0.472 141 R N 2.031 122.347 120.500 -0.306 0.000 2.115 141 R HA 0.314 4.698 4.340 0.073 0.000 0.230 141 R C 2.546 178.733 176.300 -0.189 0.000 1.111 141 R CA 1.237 57.153 56.100 -0.305 0.000 0.976 141 R CB -1.662 28.341 30.300 -0.496 0.000 0.870 141 R HN 0.611 nan 8.270 nan 0.000 0.445 142 A N -0.507 122.214 122.820 -0.165 0.000 1.930 142 A HA -0.146 4.217 4.320 0.073 0.000 0.217 142 A C 2.443 179.974 177.584 -0.088 0.000 1.175 142 A CA 1.433 53.403 52.037 -0.112 0.000 0.627 142 A CB -0.898 18.041 19.000 -0.101 0.000 0.815 142 A HN 0.395 nan 8.150 nan 0.000 0.443 143 C N -0.982 118.265 119.300 -0.088 0.000 2.413 143 C HA -0.033 4.471 4.460 0.073 0.000 0.277 143 C C 3.025 177.978 174.990 -0.062 0.000 1.228 143 C CA 0.847 59.825 59.018 -0.067 0.000 1.731 143 C CB -1.590 26.114 27.740 -0.060 0.000 2.042 143 C HN 0.694 nan 8.230 nan 0.000 0.468 144 G N -0.059 108.697 108.800 -0.073 0.000 2.432 144 G HA2 -0.032 3.971 3.960 0.073 0.000 0.219 144 G HA3 -0.032 3.971 3.960 0.073 0.000 0.219 144 G C 1.802 176.669 174.900 -0.055 0.000 1.135 144 G CA 1.097 46.160 45.100 -0.061 0.000 0.767 144 G HN 0.643 nan 8.290 nan 0.000 0.550 145 A N 0.271 123.053 122.820 -0.064 0.000 1.898 145 A HA 0.265 4.629 4.320 0.073 0.000 0.214 145 A C 2.396 179.954 177.584 -0.043 0.000 1.183 145 A CA 0.844 52.849 52.037 -0.053 0.000 0.622 145 A CB -0.310 18.653 19.000 -0.061 0.000 0.824 145 A HN 0.324 nan 8.150 nan 0.000 0.444 146 L N -0.477 120.719 121.223 -0.045 0.000 1.989 146 L HA -0.225 4.159 4.340 0.073 0.000 0.211 146 L C 3.114 179.965 176.870 -0.031 0.000 1.071 146 L CA 1.265 56.083 54.840 -0.037 0.000 0.749 146 L CB -0.501 41.534 42.059 -0.039 0.000 0.890 146 L HN 0.426 nan 8.230 nan 0.000 0.431 147 A N -0.242 122.558 122.820 -0.033 0.000 1.940 147 A HA -0.217 4.147 4.320 0.073 0.000 0.219 147 A C 2.410 179.980 177.584 -0.024 0.000 1.176 147 A CA 1.864 53.885 52.037 -0.027 0.000 0.631 147 A CB -0.725 18.259 19.000 -0.028 0.000 0.814 147 A HN 0.451 nan 8.150 nan 0.000 0.446 148 A N -1.238 121.566 122.820 -0.026 0.000 2.066 148 A HA 0.170 4.534 4.320 0.073 0.000 0.218 148 A C 1.812 179.384 177.584 -0.020 0.000 1.157 148 A CA 1.130 53.154 52.037 -0.022 0.000 0.670 148 A CB -0.357 18.629 19.000 -0.024 0.000 0.804 148 A HN 0.371 nan 8.150 nan 0.000 0.453 149 L N -0.897 120.313 121.223 -0.021 0.000 2.265 149 L HA -0.040 4.344 4.340 0.073 0.000 0.215 149 L C 0.836 177.697 176.870 -0.016 0.000 1.117 149 L CA 1.404 56.233 54.840 -0.019 0.000 0.782 149 L CB -0.857 41.191 42.059 -0.020 0.000 0.914 149 L HN 0.484 nan 8.230 nan 0.000 0.441 150 K N 0.481 120.871 120.400 -0.016 0.000 3.148 150 K HA -0.231 4.133 4.320 0.073 0.000 0.267 150 K C 0.072 176.664 176.600 -0.013 0.000 0.996 150 K CA 0.604 56.883 56.287 -0.014 0.000 0.737 150 K CB -1.600 30.892 32.500 -0.012 0.000 1.308 150 K HN 0.336 nan 8.250 nan 0.000 0.470 151 N N 0.263 118.955 118.700 -0.014 0.000 2.621 151 N HA 0.050 4.833 4.740 0.073 0.000 0.271 151 N C 0.666 176.168 175.510 -0.013 0.000 1.181 151 N CA 0.295 53.338 53.050 -0.012 0.000 0.805 151 N CB 1.188 39.668 38.487 -0.011 0.000 1.351 151 N HN 0.167 nan 8.380 nan 0.000 0.539 152 T N -0.215 114.332 114.554 -0.013 0.000 2.881 152 T HA -0.101 4.293 4.350 0.073 0.000 0.270 152 T C 1.188 175.880 174.700 -0.013 0.000 1.068 152 T CA 1.158 63.250 62.100 -0.014 0.000 1.131 152 T CB 0.037 68.897 68.868 -0.013 0.000 0.871 152 T HN 0.486 nan 8.240 nan 0.000 0.479 153 E N 0.747 120.940 120.200 -0.011 0.000 2.106 153 E HA -0.055 4.339 4.350 0.073 0.000 0.192 153 E C 2.523 179.119 176.600 -0.007 0.000 0.984 153 E CA 1.292 57.686 56.400 -0.009 0.000 0.806 153 E CB -0.216 29.479 29.700 -0.007 0.000 0.750 153 E HN 0.591 nan 8.360 nan 0.000 0.458 154 V N -1.189 118.721 119.914 -0.007 0.000 2.591 154 V HA -0.114 4.050 4.120 0.073 0.000 0.249 154 V C 2.101 178.187 176.094 -0.013 0.000 1.053 154 V CA 0.854 63.150 62.300 -0.006 0.000 1.068 154 V CB -0.160 31.660 31.823 -0.006 0.000 0.689 154 V HN 0.023 nan 8.190 nan 0.000 0.462 155 V N 1.599 121.502 119.914 -0.018 0.000 2.252 155 V HA -0.260 3.904 4.120 0.073 0.000 0.249 155 V C 3.205 179.283 176.094 -0.026 0.000 1.056 155 V CA 2.637 64.923 62.300 -0.024 0.000 1.022 155 V CB -1.528 30.281 31.823 -0.024 0.000 0.641 155 V HN 0.704 nan 8.190 nan 0.000 0.445 156 A N -0.635 122.172 122.820 -0.022 0.000 1.940 156 A HA -0.183 4.181 4.320 0.073 0.000 0.219 156 A C 2.223 179.791 177.584 -0.027 0.000 1.176 156 A CA 1.915 53.937 52.037 -0.025 0.000 0.631 156 A CB -0.528 18.460 19.000 -0.020 0.000 0.814 156 A HN 0.523 nan 8.150 nan 0.000 0.446 157 L N -1.301 119.914 121.223 -0.013 0.000 2.056 157 L HA -0.128 4.255 4.340 0.073 0.000 0.207 157 L C 2.477 179.336 176.870 -0.019 0.000 1.078 157 L CA 1.047 55.889 54.840 0.003 0.000 0.749 157 L CB -0.363 41.715 42.059 0.033 0.000 0.901 157 L HN 0.350 nan 8.230 nan 0.000 0.433 158 L N -0.939 120.267 121.223 -0.028 0.000 2.240 158 L HA -0.044 4.340 4.340 0.073 0.000 0.211 158 L C 2.714 179.547 176.870 -0.062 0.000 1.106 158 L CA 0.740 55.554 54.840 -0.043 0.000 0.793 158 L CB -0.472 41.565 42.059 -0.037 0.000 0.927 158 L HN 0.166 nan 8.230 nan 0.000 0.446 159 A N -0.513 122.270 122.820 -0.062 0.000 1.902 159 A HA -0.202 4.162 4.320 0.073 0.000 0.217 159 A C 2.361 179.879 177.584 -0.109 0.000 1.181 159 A CA 2.322 54.317 52.037 -0.070 0.000 0.623 159 A CB -0.900 18.067 19.000 -0.055 0.000 0.818 159 A HN 0.345 nan 8.150 nan 0.000 0.443 160 T N 0.410 114.881 114.554 -0.138 0.000 2.684 160 T HA -0.088 4.306 4.350 0.073 0.000 0.267 160 T C 2.237 176.711 174.700 -0.376 0.000 1.036 160 T CA 1.766 63.702 62.100 -0.274 0.000 1.148 160 T CB -0.551 68.173 68.868 -0.240 0.000 0.863 160 T HN 0.629 nan 8.240 nan 0.000 0.436 161 A N 0.943 123.638 122.820 -0.208 0.000 1.892 161 A HA -0.127 4.237 4.320 0.073 0.000 0.218 161 A C 2.597 180.115 177.584 -0.110 0.000 1.188 161 A CA 1.839 53.791 52.037 -0.142 0.000 0.631 161 A CB -1.143 17.809 19.000 -0.079 0.000 0.822 161 A HN 0.376 nan 8.150 nan 0.000 0.447 162 V N 0.056 119.910 119.914 -0.100 0.000 2.358 162 V HA -0.260 3.904 4.120 0.073 0.000 0.246 162 V C 2.560 178.615 176.094 -0.066 0.000 1.047 162 V CA 2.285 64.542 62.300 -0.071 0.000 1.035 162 V CB -0.738 31.048 31.823 -0.061 0.000 0.658 162 V HN 0.839 nan 8.190 nan 0.000 0.452 163 E N -0.402 119.745 120.200 -0.088 0.000 2.110 163 E HA -0.263 4.131 4.350 0.073 0.000 0.193 163 E C 2.100 178.669 176.600 -0.051 0.000 0.988 163 E CA 1.693 58.054 56.400 -0.065 0.000 0.804 163 E CB -0.249 29.413 29.700 -0.064 0.000 0.745 163 E HN 0.784 nan 8.360 nan 0.000 0.458 164 H N 0.060 118.989 119.070 -0.235 0.000 2.357 164 H HA -0.062 4.538 4.556 0.074 0.000 0.301 164 H C 2.415 177.589 175.328 -0.255 0.000 1.082 164 H CA 0.967 56.777 56.048 -0.398 0.000 1.342 164 H CB 0.136 29.757 29.762 -0.235 0.000 1.389 164 H HN 0.183 nan 8.280 nan 0.000 0.511 165 L N 0.136 121.350 121.223 -0.015 0.000 2.042 165 L HA -0.206 4.177 4.340 0.073 0.000 0.210 165 L C 2.533 179.383 176.870 -0.033 0.000 1.076 165 L CA 0.805 55.630 54.840 -0.026 0.000 0.749 165 L CB -0.260 41.780 42.059 -0.031 0.000 0.893 165 L HN 0.123 nan 8.230 nan 0.000 0.432 166 V N -0.739 119.150 119.914 -0.043 0.000 2.261 166 V HA -0.295 3.869 4.120 0.073 0.000 0.246 166 V C 2.519 178.579 176.094 -0.056 0.000 1.047 166 V CA 2.393 64.673 62.300 -0.034 0.000 1.015 166 V CB -0.631 31.177 31.823 -0.026 0.000 0.642 166 V HN 0.496 nan 8.190 nan 0.000 0.446 167 T N 0.191 114.669 114.554 -0.127 0.000 2.759 167 T HA -0.151 4.242 4.350 0.073 0.000 0.269 167 T C 1.804 176.462 174.700 -0.071 0.000 1.042 167 T CA 1.532 63.527 62.100 -0.174 0.000 1.140 167 T CB -0.584 68.009 68.868 -0.458 0.000 0.864 167 T HN 0.634 nan 8.240 nan 0.000 0.455 168 G N 0.817 109.595 108.800 -0.038 0.000 2.403 168 G HA2 -0.153 3.851 3.960 0.073 0.000 0.216 168 G HA3 -0.153 3.851 3.960 0.073 0.000 0.216 168 G C 1.512 176.433 174.900 0.035 0.000 1.154 168 G CA 0.744 45.887 45.100 0.072 0.000 0.784 168 G HN 0.438 nan 8.290 nan 0.000 0.538 169 E N 0.671 120.881 120.200 0.016 0.000 2.107 169 E HA -0.046 4.348 4.350 0.073 0.000 0.191 169 E C 2.590 179.208 176.600 0.030 0.000 0.982 169 E CA 1.375 57.789 56.400 0.022 0.000 0.809 169 E CB -0.579 29.130 29.700 0.014 0.000 0.756 169 E HN 0.289 nan 8.360 nan 0.000 0.459 170 T N 0.407 114.974 114.554 0.023 0.000 2.788 170 T HA -0.137 4.257 4.350 0.073 0.000 0.268 170 T C 1.830 176.568 174.700 0.065 0.000 1.044 170 T CA 1.549 63.668 62.100 0.032 0.000 1.139 170 T CB -0.195 68.684 68.868 0.019 0.000 0.867 170 T HN 0.189 nan 8.240 nan 0.000 0.454 171 M N 0.446 120.091 119.600 0.075 0.000 2.200 171 M HA -0.024 4.500 4.480 0.073 0.000 0.265 171 M C 2.418 178.821 176.300 0.172 0.000 1.066 171 M CA 1.169 56.550 55.300 0.135 0.000 1.127 171 M CB -0.152 32.458 32.600 0.016 0.000 1.379 171 M HN 0.066 nan 8.290 nan 0.000 0.420 172 E N 0.816 121.081 120.200 0.109 0.000 2.150 172 E HA -0.148 4.245 4.350 0.073 0.000 0.193 172 E C 1.591 178.242 176.600 0.086 0.000 0.985 172 E CA 1.199 57.663 56.400 0.107 0.000 0.814 172 E CB 0.000 29.746 29.700 0.077 0.000 0.752 172 E HN 0.267 nan 8.360 nan 0.000 0.466 173 I N 0.316 120.927 120.570 0.068 0.000 2.333 173 I HA -0.069 4.145 4.170 0.073 0.000 0.246 173 I C 0.872 177.015 176.117 0.043 0.000 1.106 173 I CA 0.800 62.127 61.300 0.045 0.000 1.411 173 I CB -1.113 36.906 38.000 0.032 0.000 1.082 173 I HN -0.031 nan 8.210 nan 0.000 0.420 174 T N 1.438 116.031 114.554 0.065 0.000 2.919 174 T HA 0.096 4.489 4.350 0.073 0.000 0.302 174 T C 1.259 175.974 174.700 0.024 0.000 1.031 174 T CA 0.086 62.218 62.100 0.054 0.000 1.127 174 T CB 0.812 69.733 68.868 0.087 0.000 0.952 174 T HN 0.220 nan 8.240 nan 0.000 0.540 175 S N 1.651 117.342 115.700 -0.016 0.000 2.540 175 S HA 0.086 4.600 4.470 0.073 0.000 0.218 175 S C 1.107 175.638 174.600 -0.115 0.000 0.977 175 S CA -0.395 57.769 58.200 -0.060 0.000 0.918 175 S CB 0.250 63.421 63.200 -0.048 0.000 0.806 175 S HN 0.742 nan 8.310 nan 0.000 0.496 176 S N 3.001 118.632 115.700 -0.116 0.000 3.899 176 S HA -0.107 4.407 4.470 0.073 0.000 0.465 176 S C 1.277 175.735 174.600 -0.236 0.000 0.974 176 S CA 0.315 58.421 58.200 -0.156 0.000 1.596 176 S CB -0.668 62.427 63.200 -0.175 0.000 0.943 176 S HN 0.489 nan 8.310 nan 0.000 0.575 177 T N 5.645 120.077 114.554 -0.202 0.000 2.699 177 T HA -0.184 4.209 4.350 0.073 0.000 0.268 177 T C 2.145 176.604 174.700 -0.403 0.000 1.036 177 T CA 1.687 63.611 62.100 -0.293 0.000 1.147 177 T CB -0.702 68.055 68.868 -0.185 0.000 0.862 177 T HN 0.860 nan 8.240 nan 0.000 0.446 178 A N 1.843 124.526 122.820 -0.228 0.000 1.859 178 A HA -0.056 4.308 4.320 0.073 0.000 0.218 178 A C 2.714 180.162 177.584 -0.226 0.000 1.209 178 A CA 2.486 54.431 52.037 -0.153 0.000 0.639 178 A CB -1.486 17.459 19.000 -0.091 0.000 0.835 178 A HN 0.551 nan 8.150 nan 0.000 0.450 179 A N -0.785 121.835 122.820 -0.334 0.000 1.917 179 A HA -0.258 4.106 4.320 0.073 0.000 0.219 179 A C 2.247 179.441 177.584 -0.649 0.000 1.182 179 A CA 2.121 53.820 52.037 -0.563 0.000 0.633 179 A CB -0.624 17.828 19.000 -0.913 0.000 0.819 179 A HN 0.592 nan 8.150 nan 0.000 0.448 180 R N -1.803 118.350 120.500 -0.579 0.000 2.154 180 R HA -0.207 4.176 4.340 0.073 0.000 0.248 180 R C 0.814 177.009 176.300 -0.174 0.000 1.155 180 R CA 1.861 57.731 56.100 -0.383 0.000 0.979 180 R CB -0.304 29.718 30.300 -0.464 0.000 0.869 180 R HN 0.603 nan 8.270 nan 0.000 0.452 181 Y N -0.521 119.726 120.300 -0.089 0.000 2.470 181 Y HA 0.234 4.775 4.550 -0.015 0.000 0.284 181 Y C 0.434 176.305 175.900 -0.049 0.000 1.188 181 Y CA -0.375 57.688 58.100 -0.062 0.000 1.269 181 Y CB 0.096 38.519 38.460 -0.061 0.000 1.094 181 Y HN -0.107 nan 8.280 nan 0.000 0.518 182 S N 0.314 116.075 115.700 0.102 0.000 2.457 182 S HA 0.230 4.743 4.470 0.073 0.000 0.289 182 S C 1.205 175.891 174.600 0.144 0.000 1.163 182 S CA -0.556 57.707 58.200 0.104 0.000 1.078 182 S CB 0.705 63.967 63.200 0.103 0.000 0.987 182 S HN 0.382 nan 8.310 nan 0.000 0.482 183 M N 4.191 123.830 119.600 0.066 0.000 2.229 183 M HA 0.033 4.557 4.480 0.073 0.000 0.264 183 M C 0.956 177.331 176.300 0.125 0.000 1.063 183 M CA 1.821 57.149 55.300 0.047 0.000 1.114 183 M CB -0.336 32.206 32.600 -0.097 0.000 1.387 183 M HN 0.660 nan 8.290 nan 0.000 0.420 184 D N -1.270 119.196 120.400 0.110 0.000 2.149 184 D HA -0.159 4.525 4.640 0.073 0.000 0.201 184 D C 1.728 178.087 176.300 0.099 0.000 0.972 184 D CA 1.176 55.229 54.000 0.088 0.000 0.835 184 D CB -0.366 40.477 40.800 0.072 0.000 0.966 184 D HN 0.524 nan 8.370 nan 0.000 0.476 185 Y N -0.300 120.017 120.300 0.029 0.000 2.220 185 Y HA -0.255 4.349 4.550 0.090 0.000 0.291 185 Y C 2.219 178.135 175.900 0.027 0.000 1.129 185 Y CA 1.221 59.332 58.100 0.019 0.000 1.161 185 Y CB -0.296 38.185 38.460 0.035 0.000 0.997 185 Y HN -0.044 nan 8.280 nan 0.000 0.522 186 Y N -0.143 120.253 120.300 0.161 0.000 2.165 186 Y HA -0.318 4.276 4.550 0.073 0.000 0.286 186 Y C 2.125 178.011 175.900 -0.024 0.000 1.155 186 Y CA 1.943 60.087 58.100 0.074 0.000 1.164 186 Y CB -0.315 38.172 38.460 0.045 0.000 0.978 186 Y HN 0.120 nan 8.280 nan 0.000 0.513 187 M N -0.445 119.104 119.600 -0.084 0.000 2.156 187 M HA -0.159 4.365 4.480 0.073 0.000 0.264 187 M C 2.253 178.407 176.300 -0.244 0.000 1.067 187 M CA 1.595 56.799 55.300 -0.159 0.000 1.131 187 M CB -1.118 31.477 32.600 -0.008 0.000 1.368 187 M HN 0.350 nan 8.290 nan 0.000 0.416 188 Q N 0.838 120.468 119.800 -0.282 0.000 2.084 188 Q HA -0.173 4.211 4.340 0.073 0.000 0.202 188 Q C 1.997 177.666 176.000 -0.551 0.000 0.978 188 Q CA 1.906 57.439 55.803 -0.449 0.000 0.844 188 Q CB -0.120 28.345 28.738 -0.455 0.000 0.898 188 Q HN 0.431 nan 8.270 nan 0.000 0.426 189 K N -1.016 119.113 120.400 -0.453 0.000 2.002 189 K HA -0.147 4.217 4.320 0.073 0.000 0.209 189 K C 1.924 178.377 176.600 -0.245 0.000 1.048 189 K CA 1.865 57.961 56.287 -0.318 0.000 0.930 189 K CB -0.341 31.985 32.500 -0.289 0.000 0.714 189 K HN 0.224 nan 8.250 nan 0.000 0.438 190 T N 0.380 114.717 114.554 -0.362 0.000 2.759 190 T HA -0.199 4.194 4.350 0.073 0.000 0.269 190 T C 1.446 176.049 174.700 -0.163 0.000 1.042 190 T CA 1.567 63.483 62.100 -0.307 0.000 1.140 190 T CB -0.462 68.124 68.868 -0.471 0.000 0.864 190 T HN 0.393 nan 8.240 nan 0.000 0.455 191 Y N 0.898 121.030 120.300 -0.280 0.000 2.114 191 Y HA -0.220 4.372 4.550 0.071 0.000 0.284 191 Y C 2.081 177.945 175.900 -0.061 0.000 1.143 191 Y CA 1.135 59.106 58.100 -0.214 0.000 1.135 191 Y CB -0.622 37.653 38.460 -0.308 0.000 0.980 191 Y HN 0.178 nan 8.280 nan 0.000 0.499 192 Y N 0.551 120.681 120.300 -0.283 0.000 2.224 192 Y HA -0.134 4.460 4.550 0.072 0.000 0.289 192 Y C 2.520 178.284 175.900 -0.226 0.000 1.146 192 Y CA 1.371 59.285 58.100 -0.309 0.000 1.182 192 Y CB -0.684 37.663 38.460 -0.188 0.000 0.983 192 Y HN 0.182 nan 8.280 nan 0.000 0.524 193 K N -1.492 118.900 120.400 -0.014 0.000 2.211 193 K HA -0.006 4.358 4.320 0.073 0.000 0.201 193 K C 1.340 177.922 176.600 -0.030 0.000 1.052 193 K CA 1.489 57.766 56.287 -0.017 0.000 0.973 193 K CB 0.308 32.798 32.500 -0.017 0.000 0.766 193 K HN 0.202 nan 8.250 nan 0.000 0.466 194 T N -1.272 113.240 114.554 -0.071 0.000 3.232 194 T HA 0.164 4.557 4.350 0.073 0.000 0.259 194 T C 1.587 176.220 174.700 -0.112 0.000 0.987 194 T CA 0.297 62.373 62.100 -0.039 0.000 1.096 194 T CB 0.162 69.051 68.868 0.034 0.000 1.131 194 T HN 0.106 nan 8.240 nan 0.000 0.445 195 A N 1.244 123.955 122.820 -0.182 0.000 1.968 195 A HA 0.065 4.429 4.320 0.073 0.000 0.217 195 A C 2.414 179.795 177.584 -0.339 0.000 1.169 195 A CA 1.869 53.790 52.037 -0.193 0.000 0.638 195 A CB -0.823 18.166 19.000 -0.017 0.000 0.812 195 A HN 0.379 nan 8.150 nan 0.000 0.446 196 S N -0.643 114.687 115.700 -0.618 0.000 2.368 196 S HA -0.152 4.361 4.470 0.073 0.000 0.225 196 S C 1.915 176.392 174.600 -0.205 0.000 1.030 196 S CA 1.623 59.502 58.200 -0.534 0.000 0.999 196 S CB -0.407 62.533 63.200 -0.433 0.000 0.844 196 S HN 0.501 nan 8.310 nan 0.000 0.459 197 L N 1.054 122.182 121.223 -0.158 0.000 2.044 197 L HA 0.145 4.529 4.340 0.073 0.000 0.205 197 L C 2.057 178.866 176.870 -0.101 0.000 1.075 197 L CA 1.601 56.385 54.840 -0.094 0.000 0.747 197 L CB -0.716 41.312 42.059 -0.052 0.000 0.903 197 L HN 0.423 nan 8.230 nan 0.000 0.435 198 I N -0.859 119.634 120.570 -0.129 0.000 2.394 198 I HA -0.207 4.007 4.170 0.073 0.000 0.251 198 I C 2.600 178.636 176.117 -0.135 0.000 1.136 198 I CA 1.614 62.833 61.300 -0.135 0.000 1.425 198 I CB -0.415 37.488 38.000 -0.162 0.000 1.079 198 I HN 0.545 nan 8.210 nan 0.000 0.425 199 S N 0.399 115.982 115.700 -0.196 0.000 2.345 199 S HA -0.172 4.342 4.470 0.073 0.000 0.220 199 S C 1.947 176.439 174.600 -0.180 0.000 1.031 199 S CA 1.356 59.362 58.200 -0.323 0.000 0.996 199 S CB -0.887 61.925 63.200 -0.647 0.000 0.882 199 S HN 0.549 nan 8.310 nan 0.000 0.445 200 N N 1.453 120.122 118.700 -0.053 0.000 2.309 200 N HA 0.028 4.812 4.740 0.073 0.000 0.182 200 N C 1.915 177.461 175.510 0.060 0.000 1.018 200 N CA 1.176 54.292 53.050 0.111 0.000 0.876 200 N CB -0.479 38.068 38.487 0.100 0.000 0.972 200 N HN 0.468 nan 8.380 nan 0.000 0.434 201 S N 0.652 116.352 115.700 -0.001 0.000 2.356 201 S HA -0.107 4.407 4.470 0.073 0.000 0.223 201 S C 2.332 176.936 174.600 0.007 0.000 1.032 201 S CA 0.768 58.962 58.200 -0.010 0.000 1.005 201 S CB -0.277 62.897 63.200 -0.043 0.000 0.867 201 S HN 0.442 nan 8.310 nan 0.000 0.449 202 C N 1.391 120.698 119.300 0.013 0.000 2.413 202 C HA -0.069 4.435 4.460 0.073 0.000 0.276 202 C C 2.682 177.716 174.990 0.074 0.000 1.236 202 C CA 0.922 59.964 59.018 0.040 0.000 1.735 202 C CB -0.977 26.806 27.740 0.070 0.000 2.031 202 C HN 0.620 nan 8.230 nan 0.000 0.474 203 K N 1.076 121.556 120.400 0.134 0.000 2.097 203 K HA -0.133 4.231 4.320 0.073 0.000 0.206 203 K C 2.051 178.705 176.600 0.089 0.000 1.049 203 K CA 1.568 57.954 56.287 0.164 0.000 0.933 203 K CB -0.302 32.376 32.500 0.298 0.000 0.717 203 K HN 0.415 nan 8.250 nan 0.000 0.442 204 A N 0.380 123.240 122.820 0.067 0.000 2.019 204 A HA -0.100 4.264 4.320 0.073 0.000 0.219 204 A C 2.145 179.739 177.584 0.017 0.000 1.164 204 A CA 1.481 53.537 52.037 0.032 0.000 0.644 204 A CB -0.435 18.576 19.000 0.017 0.000 0.805 204 A HN 0.183 nan 8.150 nan 0.000 0.449 205 V N -0.421 119.502 119.914 0.015 0.000 2.283 205 V HA -0.187 3.977 4.120 0.073 0.000 0.243 205 V C 3.050 179.146 176.094 0.004 0.000 1.039 205 V CA 1.803 64.103 62.300 0.001 0.000 1.016 205 V CB -1.120 30.697 31.823 -0.010 0.000 0.650 205 V HN 0.591 nan 8.190 nan 0.000 0.449 206 A N -0.441 122.388 122.820 0.015 0.000 1.978 206 A HA -0.162 4.202 4.320 0.073 0.000 0.220 206 A C 2.350 179.941 177.584 0.012 0.000 1.170 206 A CA 2.097 54.143 52.037 0.015 0.000 0.636 206 A CB -0.568 18.450 19.000 0.030 0.000 0.810 206 A HN 0.351 nan 8.150 nan 0.000 0.448 207 V N -0.826 119.097 119.914 0.015 0.000 2.346 207 V HA -0.157 4.007 4.120 0.073 0.000 0.244 207 V C 2.399 178.494 176.094 0.002 0.000 1.037 207 V CA 1.647 63.953 62.300 0.009 0.000 1.029 207 V CB -0.604 31.226 31.823 0.011 0.000 0.663 207 V HN 0.519 nan 8.190 nan 0.000 0.454 208 L N 0.127 121.351 121.223 0.000 0.000 2.127 208 L HA -0.158 4.226 4.340 0.073 0.000 0.211 208 L C 2.403 179.269 176.870 -0.006 0.000 1.089 208 L CA 2.215 57.052 54.840 -0.005 0.000 0.757 208 L CB -0.850 41.205 42.059 -0.007 0.000 0.899 208 L HN 0.334 nan 8.230 nan 0.000 0.434 209 T N -0.986 113.564 114.554 -0.005 0.000 3.055 209 T HA 0.130 4.524 4.350 0.073 0.000 0.265 209 T C 1.304 176.001 174.700 -0.006 0.000 1.111 209 T CA 0.880 62.976 62.100 -0.007 0.000 1.118 209 T CB -0.238 68.625 68.868 -0.009 0.000 0.909 209 T HN 0.600 nan 8.240 nan 0.000 0.501 210 G N 1.122 109.920 108.800 -0.004 0.000 2.141 210 G HA2 -0.206 3.798 3.960 0.073 0.000 0.231 210 G HA3 -0.206 3.798 3.960 0.073 0.000 0.231 210 G C 0.073 174.972 174.900 -0.003 0.000 0.984 210 G CA -0.346 44.752 45.100 -0.004 0.000 0.660 210 G HN 0.395 nan 8.290 nan 0.000 0.525 211 Q N 0.606 120.405 119.800 -0.001 0.000 2.584 211 Q HA 0.305 4.688 4.340 0.073 0.000 0.235 211 Q C 1.024 177.025 176.000 0.001 0.000 1.079 211 Q CA 0.742 56.545 55.803 0.000 0.000 0.977 211 Q CB 0.142 28.881 28.738 0.002 0.000 1.293 211 Q HN 0.394 nan 8.270 nan 0.000 0.553 212 T N 0.878 115.433 114.554 0.002 0.000 2.903 212 T HA 0.117 4.511 4.350 0.073 0.000 0.314 212 T C 1.334 176.036 174.700 0.002 0.000 1.078 212 T CA 0.218 62.318 62.100 0.001 0.000 1.114 212 T CB 0.635 69.504 68.868 0.001 0.000 0.987 212 T HN 0.664 nan 8.240 nan 0.000 0.548 213 A N 1.931 124.749 122.820 -0.002 0.000 1.948 213 A HA -0.153 4.211 4.320 0.073 0.000 0.220 213 A C 2.137 179.719 177.584 -0.003 0.000 1.177 213 A CA 1.698 53.730 52.037 -0.007 0.000 0.636 213 A CB -0.618 18.373 19.000 -0.014 0.000 0.815 213 A HN 0.869 nan 8.150 nan 0.000 0.449 214 E N -0.569 119.632 120.200 0.001 0.000 2.072 214 E HA -0.064 4.330 4.350 0.073 0.000 0.190 214 E C 1.897 178.509 176.600 0.021 0.000 0.982 214 E CA 1.118 57.523 56.400 0.008 0.000 0.803 214 E CB -0.344 29.360 29.700 0.007 0.000 0.755 214 E HN 0.334 nan 8.360 nan 0.000 0.453 215 V N 0.958 120.883 119.914 0.020 0.000 2.515 215 V HA -0.218 3.946 4.120 0.073 0.000 0.250 215 V C 2.147 178.266 176.094 0.043 0.000 1.058 215 V CA 1.604 63.920 62.300 0.026 0.000 1.064 215 V CB -0.706 31.125 31.823 0.014 0.000 0.675 215 V HN 0.338 nan 8.190 nan 0.000 0.461 216 A N 0.581 123.425 122.820 0.039 0.000 1.902 216 A HA -0.162 4.202 4.320 0.073 0.000 0.217 216 A C 2.421 180.068 177.584 0.105 0.000 1.181 216 A CA 2.088 54.161 52.037 0.060 0.000 0.623 216 A CB -0.740 18.281 19.000 0.035 0.000 0.818 216 A HN 0.644 nan 8.150 nan 0.000 0.443 217 V N -2.167 117.789 119.914 0.069 0.000 2.809 217 V HA -0.104 4.060 4.120 0.073 0.000 0.256 217 V C 2.064 178.269 176.094 0.186 0.000 1.080 217 V CA 1.812 64.171 62.300 0.098 0.000 1.102 217 V CB -0.642 31.178 31.823 -0.006 0.000 0.705 217 V HN 0.245 nan 8.190 nan 0.000 0.475 218 L N 1.185 122.486 121.223 0.130 0.000 2.056 218 L HA 0.122 4.506 4.340 0.073 0.000 0.207 218 L C 2.858 179.828 176.870 0.166 0.000 1.078 218 L CA 2.208 57.127 54.840 0.132 0.000 0.749 218 L CB -1.512 40.594 42.059 0.080 0.000 0.901 218 L HN 0.422 nan 8.230 nan 0.000 0.433 219 A N -1.241 121.670 122.820 0.151 0.000 1.858 219 A HA -0.282 4.082 4.320 0.073 0.000 0.216 219 A C 2.321 180.041 177.584 0.227 0.000 1.190 219 A CA 1.692 53.821 52.037 0.153 0.000 0.617 219 A CB -1.109 17.954 19.000 0.104 0.000 0.827 219 A HN 0.388 nan 8.150 nan 0.000 0.443 220 F N 0.923 120.928 119.950 0.092 0.000 2.091 220 F HA -0.238 4.332 4.527 0.072 0.000 0.299 220 F C 2.351 178.220 175.800 0.115 0.000 1.103 220 F CA 2.338 60.397 58.000 0.099 0.000 1.228 220 F CB 0.007 39.055 39.000 0.080 0.000 0.984 220 F HN 0.231 nan 8.300 nan 0.000 0.477 221 E N -0.743 119.658 120.200 0.335 0.000 2.150 221 E HA -0.251 4.143 4.350 0.073 0.000 0.193 221 E C 1.962 178.639 176.600 0.128 0.000 0.985 221 E CA 1.225 57.758 56.400 0.221 0.000 0.814 221 E CB -0.888 28.946 29.700 0.224 0.000 0.752 221 E HN 0.643 nan 8.360 nan 0.000 0.466 222 Y N 1.164 121.491 120.300 0.045 0.000 2.145 222 Y HA -0.155 4.439 4.550 0.074 0.000 0.286 222 Y C 2.309 178.198 175.900 -0.018 0.000 1.145 222 Y CA 2.084 60.196 58.100 0.021 0.000 1.148 222 Y CB -0.571 37.896 38.460 0.012 0.000 0.981 222 Y HN 0.011 nan 8.280 nan 0.000 0.507 223 G N -0.103 108.660 108.800 -0.061 0.000 2.394 223 G HA2 -0.216 3.787 3.960 0.073 0.000 0.215 223 G HA3 -0.216 3.787 3.960 0.073 0.000 0.215 223 G C 1.800 176.568 174.900 -0.221 0.000 1.165 223 G CA 0.621 45.613 45.100 -0.180 0.000 0.784 223 G HN 0.352 nan 8.290 nan 0.000 0.535 224 R N 0.339 120.696 120.500 -0.239 0.000 2.094 224 R HA -0.096 4.287 4.340 0.073 0.000 0.239 224 R C 2.344 178.588 176.300 -0.094 0.000 1.137 224 R CA 1.680 57.695 56.100 -0.141 0.000 0.943 224 R CB -0.288 29.919 30.300 -0.154 0.000 0.850 224 R HN 0.284 nan 8.270 nan 0.000 0.433 225 N N 0.475 119.123 118.700 -0.087 0.000 2.216 225 N HA -0.147 4.636 4.740 0.073 0.000 0.183 225 N C 1.768 177.237 175.510 -0.068 0.000 1.017 225 N CA 0.727 53.760 53.050 -0.028 0.000 0.861 225 N CB -0.102 38.430 38.487 0.075 0.000 0.986 225 N HN 0.156 nan 8.380 nan 0.000 0.428 226 L N 1.312 122.418 121.223 -0.195 0.000 2.056 226 L HA 0.057 4.441 4.340 0.073 0.000 0.207 226 L C 2.180 179.046 176.870 -0.007 0.000 1.078 226 L CA 1.519 56.261 54.840 -0.163 0.000 0.749 226 L CB -1.010 40.779 42.059 -0.451 0.000 0.901 226 L HN 0.061 nan 8.230 nan 0.000 0.433 227 G N -0.290 108.475 108.800 -0.058 0.000 2.446 227 G HA2 -0.263 3.740 3.960 0.073 0.000 0.217 227 G HA3 -0.263 3.740 3.960 0.073 0.000 0.217 227 G C 1.596 176.521 174.900 0.041 0.000 1.168 227 G CA 1.222 46.323 45.100 0.003 0.000 0.771 227 G HN 0.430 nan 8.290 nan 0.000 0.551 228 L N 0.560 121.747 121.223 -0.061 0.000 2.046 228 L HA -0.049 4.335 4.340 0.073 0.000 0.208 228 L C 3.407 180.253 176.870 -0.040 0.000 1.077 228 L CA 1.013 55.764 54.840 -0.149 0.000 0.747 228 L CB -0.394 41.355 42.059 -0.518 0.000 0.896 228 L HN 0.319 nan 8.230 nan 0.000 0.432 229 A N -0.322 122.519 122.820 0.034 0.000 1.898 229 A HA -0.244 4.120 4.320 0.073 0.000 0.216 229 A C 2.165 179.813 177.584 0.107 0.000 1.181 229 A CA 1.233 53.336 52.037 0.109 0.000 0.620 229 A CB -0.794 18.285 19.000 0.132 0.000 0.819 229 A HN 0.359 nan 8.150 nan 0.000 0.442 230 F N 0.463 120.412 119.950 -0.002 0.000 2.095 230 F HA -0.253 4.317 4.527 0.073 0.000 0.298 230 F C 2.468 178.261 175.800 -0.013 0.000 1.104 230 F CA 2.405 60.393 58.000 -0.021 0.000 1.232 230 F CB -0.208 38.789 39.000 -0.004 0.000 0.987 230 F HN 0.272 nan 8.300 nan 0.000 0.475 231 Q N 0.504 120.369 119.800 0.109 0.000 2.119 231 Q HA -0.116 4.268 4.340 0.073 0.000 0.201 231 Q C 2.118 178.133 176.000 0.025 0.000 0.972 231 Q CA 1.725 57.553 55.803 0.041 0.000 0.847 231 Q CB -0.527 28.251 28.738 0.067 0.000 0.903 231 Q HN 0.569 nan 8.270 nan 0.000 0.433 232 L N -0.512 120.747 121.223 0.061 0.000 2.056 232 L HA -0.164 4.220 4.340 0.073 0.000 0.207 232 L C 2.045 178.946 176.870 0.051 0.000 1.078 232 L CA 0.646 55.555 54.840 0.115 0.000 0.749 232 L CB -0.442 41.711 42.059 0.157 0.000 0.901 232 L HN 0.263 nan 8.230 nan 0.000 0.433 233 I N -0.263 120.287 120.570 -0.034 0.000 2.286 233 I HA -0.293 3.921 4.170 0.073 0.000 0.248 233 I C 2.158 178.198 176.117 -0.129 0.000 1.115 233 I CA 1.448 62.694 61.300 -0.090 0.000 1.392 233 I CB -1.117 36.789 38.000 -0.155 0.000 1.065 233 I HN 0.290 nan 8.210 nan 0.000 0.418 234 D N 1.275 121.550 120.400 -0.209 0.000 2.104 234 D HA -0.185 4.499 4.640 0.073 0.000 0.194 234 D C 1.725 177.993 176.300 -0.055 0.000 0.994 234 D CA 1.337 55.227 54.000 -0.184 0.000 0.830 234 D CB -0.134 40.539 40.800 -0.213 0.000 0.959 234 D HN 0.315 nan 8.370 nan 0.000 0.452 235 D N -0.183 120.233 120.400 0.027 0.000 2.178 235 D HA -0.101 4.582 4.640 0.073 0.000 0.201 235 D C 2.272 178.674 176.300 0.171 0.000 0.980 235 D CA 0.364 54.425 54.000 0.101 0.000 0.842 235 D CB -0.196 40.711 40.800 0.178 0.000 0.948 235 D HN 0.329 nan 8.370 nan 0.000 0.472 236 I N 0.604 121.252 120.570 0.130 0.000 2.202 236 I HA -0.222 3.992 4.170 0.073 0.000 0.242 236 I C 2.389 178.583 176.117 0.127 0.000 1.091 236 I CA 0.768 62.161 61.300 0.154 0.000 1.368 236 I CB -0.165 37.883 38.000 0.080 0.000 1.058 236 I HN -0.078 nan 8.210 nan 0.000 0.410 237 L N 0.076 121.317 121.223 0.030 0.000 2.201 237 L HA -0.217 4.167 4.340 0.073 0.000 0.212 237 L C 2.027 178.886 176.870 -0.019 0.000 1.105 237 L CA 1.166 56.002 54.840 -0.006 0.000 0.775 237 L CB -0.634 41.389 42.059 -0.060 0.000 0.913 237 L HN 0.265 nan 8.230 nan 0.000 0.440 238 D N -0.143 120.226 120.400 -0.052 0.000 2.178 238 D HA -0.193 4.490 4.640 0.073 0.000 0.201 238 D C 1.902 178.064 176.300 -0.229 0.000 0.980 238 D CA 1.403 55.304 54.000 -0.164 0.000 0.842 238 D CB 0.089 40.741 40.800 -0.247 0.000 0.948 238 D HN 0.199 nan 8.370 nan 0.000 0.472 239 F N -0.503 119.433 119.950 -0.022 0.000 2.387 239 F HA 0.083 4.650 4.527 0.068 0.000 0.294 239 F C 2.588 178.379 175.800 -0.014 0.000 1.093 239 F CA 1.274 59.266 58.000 -0.014 0.000 1.420 239 F CB -0.262 38.736 39.000 -0.003 0.000 1.086 239 F HN 0.027 nan 8.300 nan 0.000 0.531 240 T N -3.269 111.380 114.554 0.158 0.000 3.033 240 T HA 0.486 4.880 4.350 0.073 0.000 0.248 240 T C 1.454 176.176 174.700 0.037 0.000 1.040 240 T CA 0.418 62.569 62.100 0.086 0.000 1.133 240 T CB -0.555 68.352 68.868 0.065 0.000 0.895 240 T HN 0.385 nan 8.240 nan 0.000 0.465 241 G N 1.314 110.122 108.800 0.014 0.000 2.692 241 G HA2 -0.303 3.701 3.960 0.073 0.000 0.248 241 G HA3 -0.303 3.701 3.960 0.073 0.000 0.248 241 G C 0.918 175.813 174.900 -0.008 0.000 1.340 241 G CA 1.014 46.110 45.100 -0.007 0.000 0.896 241 G HN 0.979 nan 8.290 nan 0.000 0.570 242 T N -2.890 111.657 114.554 -0.011 0.000 2.867 242 T HA -0.004 4.390 4.350 0.073 0.000 0.268 242 T C 2.390 177.087 174.700 -0.005 0.000 1.057 242 T CA 2.457 64.550 62.100 -0.011 0.000 1.136 242 T CB -0.377 68.484 68.868 -0.010 0.000 0.874 242 T HN 1.071 nan 8.240 nan 0.000 0.466 243 S N 1.380 117.079 115.700 -0.001 0.000 2.481 243 S HA 0.427 4.941 4.470 0.073 0.000 0.231 243 S C 1.701 176.304 174.600 0.004 0.000 0.996 243 S CA 0.662 58.864 58.200 0.002 0.000 0.942 243 S CB -0.560 62.642 63.200 0.004 0.000 0.768 243 S HN 1.250 nan 8.310 nan 0.000 0.520 244 A N 1.062 123.886 122.820 0.006 0.000 2.899 244 A HA -0.173 4.191 4.320 0.073 0.000 0.257 244 A C 0.747 178.340 177.584 0.014 0.000 1.335 244 A CA 0.704 52.746 52.037 0.009 0.000 0.924 244 A CB -2.436 16.566 19.000 0.003 0.000 1.105 244 A HN 0.824 nan 8.150 nan 0.000 0.765 245 S N -1.232 114.478 115.700 0.017 0.000 2.638 245 S HA 0.796 5.309 4.470 0.073 0.000 0.298 245 S C -0.164 174.457 174.600 0.034 0.000 1.111 245 S CA -0.839 57.373 58.200 0.019 0.000 1.027 245 S CB 1.696 64.904 63.200 0.012 0.000 1.064 245 S HN 1.084 nan 8.310 nan 0.000 0.525 246 L N 2.180 123.424 121.223 0.035 0.000 2.453 246 L HA 0.474 4.857 4.340 0.073 0.000 0.272 246 L C 1.433 178.340 176.870 0.062 0.000 1.182 246 L CA 2.141 57.017 54.840 0.059 0.000 0.858 246 L CB 0.092 42.171 42.059 0.033 0.000 1.120 246 L HN 1.204 nan 8.230 nan 0.000 0.474 247 G N 2.470 111.329 108.800 0.099 0.000 2.317 247 G HA2 -0.314 3.689 3.960 0.073 0.000 0.227 247 G HA3 -0.314 3.689 3.960 0.073 0.000 0.227 247 G C 1.201 176.125 174.900 0.041 0.000 1.042 247 G CA 0.331 45.474 45.100 0.072 0.000 0.623 247 G HN 0.556 nan 8.290 nan 0.000 0.509 248 K N 1.391 121.811 120.400 0.034 0.000 2.525 248 K HA 0.281 4.645 4.320 0.073 0.000 0.192 248 K C 1.700 178.302 176.600 0.003 0.000 1.029 248 K CA 0.401 56.697 56.287 0.015 0.000 1.029 248 K CB -0.024 32.483 32.500 0.013 0.000 0.814 248 K HN 0.495 nan 8.250 nan 0.000 0.503 249 G N -0.143 108.660 108.800 0.004 0.000 2.547 249 G HA2 0.036 4.040 3.960 0.073 0.000 0.291 249 G HA3 0.036 4.040 3.960 0.073 0.000 0.291 249 G C 0.709 175.574 174.900 -0.058 0.000 1.211 249 G CA -0.480 44.603 45.100 -0.028 0.000 0.950 249 G HN 0.158 nan 8.290 nan 0.000 0.504 250 S N -0.719 114.931 115.700 -0.084 0.000 2.447 250 S HA -0.089 4.425 4.470 0.073 0.000 0.233 250 S C 1.548 176.065 174.600 -0.138 0.000 1.006 250 S CA 0.867 59.011 58.200 -0.094 0.000 0.957 250 S CB -0.399 62.745 63.200 -0.092 0.000 0.773 250 S HN 0.817 nan 8.310 nan 0.000 0.507 251 L N 0.595 121.694 121.223 -0.207 0.000 4.179 251 L HA -0.286 4.098 4.340 0.073 0.000 0.418 251 L C 1.544 178.224 176.870 -0.316 0.000 1.168 251 L CA 0.353 55.014 54.840 -0.298 0.000 0.972 251 L CB -2.617 39.338 42.059 -0.174 0.000 2.005 251 L HN 0.286 nan 8.230 nan 0.000 0.935 252 S N -0.309 115.205 115.700 -0.310 0.000 2.359 252 S HA -0.191 4.323 4.470 0.073 0.000 0.224 252 S C 1.394 175.702 174.600 -0.487 0.000 1.035 252 S CA 1.752 59.713 58.200 -0.398 0.000 1.018 252 S CB -0.105 62.917 63.200 -0.296 0.000 0.876 252 S HN 0.549 nan 8.310 nan 0.000 0.448 253 D N 0.854 121.042 120.400 -0.354 0.000 2.123 253 D HA -0.045 4.639 4.640 0.073 0.000 0.196 253 D C 1.768 177.967 176.300 -0.168 0.000 0.992 253 D CA 0.697 54.557 54.000 -0.234 0.000 0.833 253 D CB -0.306 40.386 40.800 -0.179 0.000 0.954 253 D HN 0.266 nan 8.370 nan 0.000 0.455 254 I N 0.506 120.944 120.570 -0.220 0.000 2.716 254 I HA -0.030 4.184 4.170 0.073 0.000 0.259 254 I C 1.960 178.066 176.117 -0.018 0.000 1.172 254 I CA 0.728 61.992 61.300 -0.060 0.000 1.478 254 I CB -0.061 37.937 38.000 -0.003 0.000 1.104 254 I HN -0.182 nan 8.210 nan 0.000 0.439 255 R N -0.617 119.829 120.500 -0.090 0.000 2.120 255 R HA -0.120 4.264 4.340 0.073 0.000 0.234 255 R C 1.314 177.711 176.300 0.163 0.000 1.123 255 R CA 1.525 57.625 56.100 -0.001 0.000 0.975 255 R CB -0.444 29.822 30.300 -0.056 0.000 0.866 255 R HN 0.569 nan 8.270 nan 0.000 0.446 256 H N -1.363 117.705 119.070 -0.003 0.000 2.517 256 H HA 0.192 4.790 4.556 0.070 0.000 0.282 256 H C 0.871 176.213 175.328 0.022 0.000 1.023 256 H CA -0.172 55.881 56.048 0.008 0.000 1.169 256 H CB 0.819 30.583 29.762 0.003 0.000 1.454 256 H HN 0.392 nan 8.280 nan 0.000 0.556 257 G N 1.643 110.526 108.800 0.139 0.000 2.258 257 G HA2 -0.316 3.687 3.960 0.073 0.000 0.274 257 G HA3 -0.316 3.687 3.960 0.073 0.000 0.274 257 G C 0.235 175.204 174.900 0.114 0.000 1.021 257 G CA 0.428 45.598 45.100 0.117 0.000 0.798 257 G HN 0.236 nan 8.290 nan 0.000 0.507 258 V N 1.519 121.499 119.914 0.110 0.000 2.614 258 V HA 0.395 4.559 4.120 0.073 0.000 0.291 258 V C 0.776 176.938 176.094 0.114 0.000 1.049 258 V CA -0.530 61.835 62.300 0.108 0.000 1.038 258 V CB 1.364 33.247 31.823 0.099 0.000 0.980 258 V HN 0.245 nan 8.190 nan 0.000 0.481 259 I N 4.917 125.566 120.570 0.132 0.000 2.355 259 I HA 0.413 4.627 4.170 0.073 0.000 0.288 259 I C 0.528 176.636 176.117 -0.015 0.000 0.999 259 I CA -0.052 61.315 61.300 0.112 0.000 1.163 259 I CB 1.179 39.288 38.000 0.181 0.000 1.316 259 I HN 0.820 nan 8.210 nan 0.000 0.454 260 T N 1.775 116.285 114.554 -0.073 0.000 2.938 260 T HA 0.686 5.080 4.350 0.073 0.000 0.285 260 T C 1.318 175.716 174.700 -0.504 0.000 1.028 260 T CA -0.124 61.770 62.100 -0.343 0.000 1.005 260 T CB 1.923 70.816 68.868 0.040 0.000 1.157 260 T HN 0.490 nan 8.240 nan 0.000 0.550 261 A N 0.994 123.424 122.820 -0.650 0.000 1.884 261 A HA 0.004 4.368 4.320 0.073 0.000 0.219 261 A C -0.194 177.275 177.584 -0.191 0.000 1.197 261 A CA 1.883 53.642 52.037 -0.463 0.000 0.637 261 A CB -2.248 16.685 19.000 -0.111 0.000 0.827 261 A HN 0.747 nan 8.150 nan 0.000 0.450 262 P HA -0.170 nan 4.420 nan 0.000 0.216 262 P C 1.448 178.695 177.300 -0.088 0.000 1.153 262 P CA 1.103 64.201 63.100 -0.003 0.000 0.858 262 P CB -0.138 31.431 31.700 -0.218 0.000 0.789 263 I N -1.414 119.071 120.570 -0.142 0.000 2.252 263 I HA -0.160 4.053 4.170 0.073 0.000 0.245 263 I C 2.339 178.390 176.117 -0.110 0.000 1.102 263 I CA 1.436 62.674 61.300 -0.103 0.000 1.385 263 I CB -1.309 36.699 38.000 0.013 0.000 1.064 263 I HN -0.027 nan 8.210 nan 0.000 0.414 264 L N -0.630 120.476 121.223 -0.194 0.000 2.141 264 L HA -0.205 4.178 4.340 0.073 0.000 0.209 264 L C 2.544 179.270 176.870 -0.240 0.000 1.094 264 L CA 1.117 55.809 54.840 -0.247 0.000 0.763 264 L CB -0.595 41.248 42.059 -0.360 0.000 0.908 264 L HN 0.059 nan 8.230 nan 0.000 0.437 265 F N 0.187 120.087 119.950 -0.084 0.000 2.084 265 F HA -0.154 4.419 4.527 0.077 0.000 0.296 265 F C 2.678 178.428 175.800 -0.084 0.000 1.111 265 F CA 1.078 59.034 58.000 -0.074 0.000 1.224 265 F CB -1.183 37.777 39.000 -0.066 0.000 0.991 265 F HN -0.018 nan 8.300 nan 0.000 0.471 266 A N -0.177 122.712 122.820 0.115 0.000 1.948 266 A HA -0.284 4.080 4.320 0.073 0.000 0.220 266 A C 2.266 179.867 177.584 0.030 0.000 1.177 266 A CA 2.064 54.149 52.037 0.080 0.000 0.636 266 A CB -0.981 18.073 19.000 0.090 0.000 0.815 266 A HN 0.410 nan 8.150 nan 0.000 0.449 267 M N -1.010 118.565 119.600 -0.042 0.000 2.202 267 M HA -0.210 4.313 4.480 0.073 0.000 0.262 267 M C 1.955 178.195 176.300 -0.100 0.000 1.063 267 M CA 1.787 57.022 55.300 -0.108 0.000 1.097 267 M CB -0.304 32.182 32.600 -0.189 0.000 1.382 267 M HN 0.528 nan 8.290 nan 0.000 0.413 268 E N -0.221 119.937 120.200 -0.071 0.000 2.106 268 E HA -0.185 4.209 4.350 0.073 0.000 0.192 268 E C 1.820 178.332 176.600 -0.147 0.000 0.984 268 E CA 1.129 57.486 56.400 -0.072 0.000 0.806 268 E CB -0.004 29.692 29.700 -0.006 0.000 0.750 268 E HN 0.581 nan 8.360 nan 0.000 0.458 269 E N -0.356 119.699 120.200 -0.241 0.000 2.076 269 E HA -0.050 4.344 4.350 0.073 0.000 0.190 269 E C -0.219 175.949 176.600 -0.719 0.000 0.979 269 E CA 0.565 56.644 56.400 -0.536 0.000 0.807 269 E CB 0.193 29.439 29.700 -0.757 0.000 0.761 269 E HN 0.103 nan 8.360 nan 0.000 0.454 270 F N -0.004 119.888 119.950 -0.096 0.000 2.532 270 F HA 0.291 4.857 4.527 0.066 0.000 0.365 270 F C -2.096 173.557 175.800 -0.246 0.000 1.112 270 F CA -2.697 55.195 58.000 -0.179 0.000 1.082 270 F CB 1.593 40.429 39.000 -0.273 0.000 1.319 270 F HN -0.141 nan 8.300 nan 0.000 0.457 271 P HA -0.147 nan 4.420 nan 0.000 0.222 271 P C 1.138 178.348 177.300 -0.151 0.000 1.147 271 P CA 1.308 64.344 63.100 -0.107 0.000 0.790 271 P CB 0.243 31.901 31.700 -0.070 0.000 0.780 272 Q N -0.347 119.353 119.800 -0.168 0.000 2.077 272 Q HA -0.169 4.214 4.340 0.073 0.000 0.206 272 Q C 2.137 177.952 176.000 -0.308 0.000 0.989 272 Q CA 1.205 56.874 55.803 -0.223 0.000 0.853 272 Q CB -1.308 27.282 28.738 -0.247 0.000 0.907 272 Q HN 0.217 nan 8.270 nan 0.000 0.418 273 L N 0.590 121.529 121.223 -0.474 0.000 2.151 273 L HA -0.326 4.058 4.340 0.073 0.000 0.215 273 L C 2.663 179.375 176.870 -0.262 0.000 1.084 273 L CA 1.436 56.051 54.840 -0.375 0.000 0.764 273 L CB -0.240 41.633 42.059 -0.311 0.000 0.891 273 L HN 0.280 nan 8.230 nan 0.000 0.435 274 R N -0.407 119.904 120.500 -0.316 0.000 2.096 274 R HA -0.218 4.165 4.340 0.073 0.000 0.240 274 R C 2.133 178.309 176.300 -0.205 0.000 1.139 274 R CA 1.799 57.635 56.100 -0.440 0.000 0.952 274 R CB -0.057 30.016 30.300 -0.379 0.000 0.854 274 R HN 0.363 nan 8.270 nan 0.000 0.436 275 E N 0.127 120.261 120.200 -0.109 0.000 2.016 275 E HA -0.146 4.247 4.350 0.073 0.000 0.190 275 E C 2.045 178.645 176.600 -0.000 0.000 0.985 275 E CA 1.416 57.802 56.400 -0.023 0.000 0.802 275 E CB -0.687 29.003 29.700 -0.018 0.000 0.762 275 E HN 0.332 nan 8.360 nan 0.000 0.448 276 V N 0.417 120.321 119.914 -0.018 0.000 2.688 276 V HA -0.173 3.991 4.120 0.073 0.000 0.256 276 V C 2.128 178.250 176.094 0.047 0.000 1.084 276 V CA 1.524 63.841 62.300 0.028 0.000 1.103 276 V CB -0.363 31.501 31.823 0.067 0.000 0.688 276 V HN 0.034 nan 8.190 nan 0.000 0.480 277 V N 0.760 120.695 119.914 0.035 0.000 2.548 277 V HA -0.112 4.052 4.120 0.073 0.000 0.249 277 V C 2.409 178.576 176.094 0.121 0.000 1.055 277 V CA 2.202 64.553 62.300 0.085 0.000 1.065 277 V CB -0.589 31.284 31.823 0.083 0.000 0.681 277 V HN 0.615 nan 8.190 nan 0.000 0.462 278 D N -0.484 119.991 120.400 0.125 0.000 2.123 278 D HA -0.122 4.561 4.640 0.073 0.000 0.200 278 D C 2.047 178.390 176.300 0.073 0.000 0.976 278 D CA 0.825 54.892 54.000 0.112 0.000 0.831 278 D CB -0.208 40.660 40.800 0.113 0.000 0.974 278 D HN 0.324 nan 8.370 nan 0.000 0.469 279 Q N 0.754 120.590 119.800 0.061 0.000 2.557 279 Q HA -0.019 4.365 4.340 0.073 0.000 0.217 279 Q C 1.949 177.979 176.000 0.050 0.000 0.978 279 Q CA -0.029 55.803 55.803 0.048 0.000 0.950 279 Q CB -0.197 28.565 28.738 0.041 0.000 0.991 279 Q HN 0.185 nan 8.270 nan 0.000 0.533 280 V N 0.326 120.276 119.914 0.061 0.000 2.379 280 V HA -0.175 3.989 4.120 0.073 0.000 0.245 280 V C 1.919 178.046 176.094 0.055 0.000 1.044 280 V CA 1.819 64.156 62.300 0.062 0.000 1.036 280 V CB -0.313 31.556 31.823 0.077 0.000 0.664 280 V HN 0.353 nan 8.190 nan 0.000 0.453 281 A N -0.442 122.409 122.820 0.053 0.000 1.968 281 A HA 0.068 4.432 4.320 0.073 0.000 0.217 281 A C 2.319 179.922 177.584 0.031 0.000 1.169 281 A CA 1.782 53.844 52.037 0.042 0.000 0.638 281 A CB -0.739 18.282 19.000 0.036 0.000 0.812 281 A HN 0.736 nan 8.150 nan 0.000 0.446 282 A N -1.450 121.388 122.820 0.030 0.000 1.968 282 A HA 0.095 4.458 4.320 0.073 0.000 0.217 282 A C 0.757 178.354 177.584 0.023 0.000 1.169 282 A CA 1.441 53.492 52.037 0.023 0.000 0.638 282 A CB 0.022 19.036 19.000 0.023 0.000 0.812 282 A HN 0.360 nan 8.150 nan 0.000 0.446 283 D N -1.865 118.551 120.400 0.028 0.000 2.323 283 D HA 0.240 4.924 4.640 0.073 0.000 0.242 283 D C -2.561 173.758 176.300 0.030 0.000 1.347 283 D CA -1.573 52.443 54.000 0.026 0.000 0.988 283 D CB 1.546 42.360 40.800 0.024 0.000 1.314 283 D HN -0.039 nan 8.370 nan 0.000 0.564 284 P HA -0.022 nan 4.420 nan 0.000 0.239 284 P C 0.969 178.286 177.300 0.029 0.000 1.184 284 P CA 0.174 63.294 63.100 0.033 0.000 0.760 284 P CB 0.279 31.997 31.700 0.030 0.000 0.884 285 R N -0.149 120.366 120.500 0.025 0.000 2.189 285 R HA 0.017 4.401 4.340 0.073 0.000 0.218 285 R C 1.818 178.134 176.300 0.027 0.000 1.074 285 R CA 0.602 56.714 56.100 0.020 0.000 0.991 285 R CB -0.422 29.887 30.300 0.014 0.000 0.883 285 R HN 0.274 nan 8.270 nan 0.000 0.457 286 N N 0.516 119.239 118.700 0.038 0.000 2.309 286 N HA -0.096 4.687 4.740 0.073 0.000 0.182 286 N C 1.810 177.359 175.510 0.065 0.000 1.018 286 N CA 0.744 53.825 53.050 0.052 0.000 0.876 286 N CB 0.024 38.545 38.487 0.058 0.000 0.972 286 N HN 0.011 nan 8.380 nan 0.000 0.434 287 V N 2.164 122.114 119.914 0.060 0.000 2.252 287 V HA -0.245 3.919 4.120 0.073 0.000 0.249 287 V C 1.835 177.970 176.094 0.067 0.000 1.056 287 V CA 1.781 64.124 62.300 0.070 0.000 1.022 287 V CB -0.392 31.461 31.823 0.051 0.000 0.641 287 V HN 0.272 nan 8.190 nan 0.000 0.445 288 D N -0.556 119.868 120.400 0.039 0.000 2.219 288 D HA -0.052 4.632 4.640 0.073 0.000 0.205 288 D C 2.015 178.313 176.300 -0.004 0.000 0.970 288 D CA 1.177 55.189 54.000 0.019 0.000 0.851 288 D CB 0.066 40.868 40.800 0.004 0.000 0.943 288 D HN 0.446 nan 8.370 nan 0.000 0.488 289 I N 1.030 121.603 120.570 0.005 0.000 2.500 289 I HA -0.128 4.086 4.170 0.073 0.000 0.252 289 I C 2.559 178.703 176.117 0.044 0.000 1.142 289 I CA 0.340 61.626 61.300 -0.022 0.000 1.451 289 I CB -0.098 37.910 38.000 0.013 0.000 1.093 289 I HN -0.121 nan 8.210 nan 0.000 0.430 290 A N 0.994 123.880 122.820 0.110 0.000 1.898 290 A HA -0.130 4.234 4.320 0.073 0.000 0.216 290 A C 2.134 179.786 177.584 0.115 0.000 1.181 290 A CA 1.209 53.344 52.037 0.164 0.000 0.620 290 A CB -0.616 18.471 19.000 0.145 0.000 0.819 290 A HN 0.260 nan 8.150 nan 0.000 0.442 291 L N -0.170 121.100 121.223 0.079 0.000 2.127 291 L HA -0.155 4.229 4.340 0.073 0.000 0.211 291 L C 2.360 179.216 176.870 -0.023 0.000 1.089 291 L CA 2.146 57.013 54.840 0.044 0.000 0.757 291 L CB -0.811 41.288 42.059 0.067 0.000 0.899 291 L HN 0.449 nan 8.230 nan 0.000 0.434 292 E N -1.458 118.692 120.200 -0.084 0.000 2.077 292 E HA -0.222 4.172 4.350 0.073 0.000 0.193 292 E C 2.177 178.622 176.600 -0.258 0.000 0.989 292 E CA 1.368 57.649 56.400 -0.198 0.000 0.800 292 E CB -0.246 29.271 29.700 -0.303 0.000 0.746 292 E HN 0.457 nan 8.360 nan 0.000 0.452 293 Y N -0.363 119.833 120.300 -0.174 0.000 2.200 293 Y HA -0.107 4.493 4.550 0.083 0.000 0.290 293 Y C 2.091 177.939 175.900 -0.087 0.000 1.137 293 Y CA 1.142 59.086 58.100 -0.261 0.000 1.163 293 Y CB -0.576 37.751 38.460 -0.222 0.000 0.988 293 Y HN 0.135 nan 8.280 nan 0.000 0.518 294 L N -0.256 121.019 121.223 0.086 0.000 2.056 294 L HA -0.030 4.354 4.340 0.073 0.000 0.207 294 L C 2.420 179.295 176.870 0.009 0.000 1.078 294 L CA 2.156 57.002 54.840 0.009 0.000 0.749 294 L CB -1.246 40.719 42.059 -0.158 0.000 0.901 294 L HN 0.188 nan 8.230 nan 0.000 0.433 295 G N -0.904 107.888 108.800 -0.013 0.000 2.432 295 G HA2 -0.266 3.737 3.960 0.073 0.000 0.219 295 G HA3 -0.266 3.737 3.960 0.073 0.000 0.219 295 G C 1.653 176.566 174.900 0.022 0.000 1.135 295 G CA 0.751 45.844 45.100 -0.011 0.000 0.767 295 G HN 0.420 nan 8.290 nan 0.000 0.550 296 K N 0.473 120.902 120.400 0.049 0.000 2.418 296 K HA 0.095 4.458 4.320 0.073 0.000 0.195 296 K C 1.433 178.201 176.600 0.280 0.000 1.035 296 K CA 0.473 56.836 56.287 0.127 0.000 1.003 296 K CB 0.209 32.742 32.500 0.054 0.000 0.793 296 K HN 0.458 nan 8.250 nan 0.000 0.494 297 S N -0.006 115.863 115.700 0.280 0.000 2.745 297 S HA 0.277 4.791 4.470 0.073 0.000 0.292 297 S C 0.492 175.127 174.600 0.059 0.000 1.127 297 S CA -0.796 57.535 58.200 0.217 0.000 1.007 297 S CB 1.349 64.701 63.200 0.254 0.000 1.165 297 S HN -0.049 nan 8.310 nan 0.000 0.544 298 K N -0.204 120.193 120.400 -0.005 0.000 2.372 298 K HA 0.247 4.611 4.320 0.073 0.000 0.200 298 K C 1.837 178.389 176.600 -0.080 0.000 1.022 298 K CA 0.236 56.489 56.287 -0.057 0.000 1.125 298 K CB -0.325 32.117 32.500 -0.098 0.000 0.855 298 K HN 0.742 nan 8.250 nan 0.000 0.524 299 G N 2.282 111.073 108.800 -0.014 0.000 2.529 299 G HA2 -0.268 3.735 3.960 0.073 0.000 0.219 299 G HA3 -0.268 3.735 3.960 0.073 0.000 0.219 299 G C 1.371 176.283 174.900 0.020 0.000 1.177 299 G CA 0.793 45.925 45.100 0.052 0.000 0.773 299 G HN 0.114 nan 8.290 nan 0.000 0.573 300 I N 1.341 121.886 120.570 -0.042 0.000 2.142 300 I HA -0.215 3.999 4.170 0.073 0.000 0.240 300 I C 2.872 178.965 176.117 -0.039 0.000 1.078 300 I CA 1.894 63.172 61.300 -0.036 0.000 1.343 300 I CB -1.295 36.675 38.000 -0.050 0.000 1.046 300 I HN 0.481 nan 8.210 nan 0.000 0.405 301 Q N 1.430 121.189 119.800 -0.068 0.000 2.096 301 Q HA -0.222 4.161 4.340 0.073 0.000 0.204 301 Q C 2.240 178.146 176.000 -0.157 0.000 0.982 301 Q CA 1.937 57.687 55.803 -0.089 0.000 0.850 301 Q CB -0.156 28.533 28.738 -0.082 0.000 0.901 301 Q HN 0.415 nan 8.270 nan 0.000 0.422 302 R N -0.248 120.078 120.500 -0.290 0.000 2.153 302 R HA 0.054 4.437 4.340 0.073 0.000 0.218 302 R C 2.289 178.257 176.300 -0.553 0.000 1.072 302 R CA 0.799 56.534 56.100 -0.609 0.000 0.990 302 R CB -0.146 29.463 30.300 -1.151 0.000 0.889 302 R HN 0.384 nan 8.270 nan 0.000 0.452 303 A N 1.069 123.814 122.820 -0.124 0.000 1.929 303 A HA -0.128 4.236 4.320 0.073 0.000 0.216 303 A C 2.096 179.751 177.584 0.118 0.000 1.176 303 A CA 0.974 53.157 52.037 0.243 0.000 0.628 303 A CB -0.271 18.903 19.000 0.290 0.000 0.816 303 A HN 0.121 nan 8.150 nan 0.000 0.444 304 R N 0.138 120.658 120.500 0.033 0.000 2.080 304 R HA -0.208 4.175 4.340 0.073 0.000 0.236 304 R C 2.138 178.446 176.300 0.014 0.000 1.137 304 R CA 2.075 58.188 56.100 0.021 0.000 0.943 304 R CB -0.344 29.953 30.300 -0.005 0.000 0.846 304 R HN 0.523 nan 8.270 nan 0.000 0.431 305 E N 0.149 120.330 120.200 -0.032 0.000 2.085 305 E HA -0.201 4.192 4.350 0.073 0.000 0.194 305 E C 1.769 178.367 176.600 -0.003 0.000 0.994 305 E CA 1.416 57.794 56.400 -0.037 0.000 0.801 305 E CB -0.410 29.236 29.700 -0.089 0.000 0.743 305 E HN 0.357 nan 8.360 nan 0.000 0.453 306 L N 0.144 121.387 121.223 0.034 0.000 2.056 306 L HA 0.019 4.403 4.340 0.073 0.000 0.207 306 L C 2.255 179.235 176.870 0.183 0.000 1.078 306 L CA 2.100 57.010 54.840 0.117 0.000 0.749 306 L CB -0.911 41.309 42.059 0.268 0.000 0.901 306 L HN 0.210 nan 8.230 nan 0.000 0.433 307 A N -0.657 122.270 122.820 0.178 0.000 1.940 307 A HA -0.240 4.123 4.320 0.073 0.000 0.219 307 A C 2.267 179.931 177.584 0.134 0.000 1.176 307 A CA 2.220 54.362 52.037 0.175 0.000 0.631 307 A CB -0.551 18.516 19.000 0.113 0.000 0.814 307 A HN 0.546 nan 8.150 nan 0.000 0.446 308 M N -1.390 118.257 119.600 0.078 0.000 2.200 308 M HA -0.130 4.394 4.480 0.073 0.000 0.265 308 M C 2.057 178.381 176.300 0.040 0.000 1.066 308 M CA 1.524 56.859 55.300 0.058 0.000 1.127 308 M CB -0.488 32.134 32.600 0.037 0.000 1.379 308 M HN 0.480 nan 8.290 nan 0.000 0.420 309 E N -0.164 120.031 120.200 -0.007 0.000 2.097 309 E HA -0.238 4.156 4.350 0.073 0.000 0.196 309 E C 1.703 178.250 176.600 -0.089 0.000 1.000 309 E CA 1.637 57.988 56.400 -0.081 0.000 0.804 309 E CB -0.157 29.439 29.700 -0.174 0.000 0.740 309 E HN 0.601 nan 8.360 nan 0.000 0.454 310 H N -0.987 118.110 119.070 0.045 0.000 2.428 310 H HA 0.053 4.652 4.556 0.072 0.000 0.296 310 H C 1.880 177.227 175.328 0.031 0.000 1.062 310 H CA 0.898 56.969 56.048 0.038 0.000 1.350 310 H CB 0.133 29.921 29.762 0.043 0.000 1.403 310 H HN 0.184 nan 8.280 nan 0.000 0.533 311 A N 0.882 123.792 122.820 0.150 0.000 1.929 311 A HA -0.173 4.191 4.320 0.073 0.000 0.216 311 A C 1.994 179.639 177.584 0.102 0.000 1.176 311 A CA 1.426 53.530 52.037 0.112 0.000 0.628 311 A CB -0.169 18.898 19.000 0.112 0.000 0.816 311 A HN 0.348 nan 8.150 nan 0.000 0.444 312 N N 0.374 119.124 118.700 0.083 0.000 2.120 312 N HA -0.105 4.678 4.740 0.073 0.000 0.188 312 N C 1.590 177.145 175.510 0.075 0.000 1.024 312 N CA 1.354 54.447 53.050 0.070 0.000 0.852 312 N CB -0.526 37.986 38.487 0.041 0.000 1.003 312 N HN 0.498 nan 8.380 nan 0.000 0.424 313 L N 0.339 121.604 121.223 0.069 0.000 2.141 313 L HA -0.064 4.320 4.340 0.073 0.000 0.209 313 L C 2.266 179.201 176.870 0.108 0.000 1.094 313 L CA 0.879 55.767 54.840 0.079 0.000 0.763 313 L CB -0.345 41.761 42.059 0.078 0.000 0.908 313 L HN 0.130 nan 8.230 nan 0.000 0.437 314 A N -0.122 122.760 122.820 0.104 0.000 1.897 314 A HA -0.067 4.297 4.320 0.073 0.000 0.215 314 A C 2.517 180.264 177.584 0.272 0.000 1.181 314 A CA 1.414 53.524 52.037 0.122 0.000 0.620 314 A CB -0.561 18.373 19.000 -0.110 0.000 0.821 314 A HN 0.361 nan 8.150 nan 0.000 0.443 315 A N -0.056 122.884 122.820 0.199 0.000 1.930 315 A HA 0.210 4.573 4.320 0.073 0.000 0.217 315 A C 2.466 180.130 177.584 0.133 0.000 1.175 315 A CA 1.865 54.012 52.037 0.183 0.000 0.627 315 A CB -0.936 18.148 19.000 0.139 0.000 0.815 315 A HN 1.003 nan 8.150 nan 0.000 0.443 316 A N 0.026 122.912 122.820 0.110 0.000 1.940 316 A HA 0.124 4.488 4.320 0.073 0.000 0.219 316 A C 2.487 180.125 177.584 0.089 0.000 1.176 316 A CA 2.088 54.175 52.037 0.083 0.000 0.631 316 A CB -0.993 18.048 19.000 0.069 0.000 0.814 316 A HN 1.061 nan 8.150 nan 0.000 0.446 317 A N 0.120 123.015 122.820 0.125 0.000 1.908 317 A HA -0.104 4.260 4.320 0.073 0.000 0.218 317 A C 1.976 179.613 177.584 0.089 0.000 1.181 317 A CA 1.723 53.836 52.037 0.127 0.000 0.627 317 A CB -0.493 18.619 19.000 0.188 0.000 0.818 317 A HN 0.444 nan 8.150 nan 0.000 0.445 318 I N -0.061 120.558 120.570 0.081 0.000 2.353 318 I HA -0.135 4.079 4.170 0.073 0.000 0.248 318 I C 2.657 178.783 176.117 0.015 0.000 1.119 318 I CA 1.346 62.649 61.300 0.005 0.000 1.417 318 I CB -2.084 35.891 38.000 -0.042 0.000 1.078 318 I HN 0.344 nan 8.210 nan 0.000 0.421 319 G N 0.696 109.518 108.800 0.037 0.000 2.485 319 G HA2 -0.206 3.798 3.960 0.073 0.000 0.221 319 G HA3 -0.206 3.798 3.960 0.073 0.000 0.221 319 G C 1.580 176.495 174.900 0.024 0.000 1.115 319 G CA 0.964 46.082 45.100 0.030 0.000 0.751 319 G HN 0.466 nan 8.290 nan 0.000 0.567 320 S N -0.023 115.695 115.700 0.030 0.000 2.575 320 S HA 0.306 4.820 4.470 0.073 0.000 0.215 320 S C 0.825 175.436 174.600 0.018 0.000 0.966 320 S CA -0.462 57.753 58.200 0.026 0.000 0.911 320 S CB 0.149 63.370 63.200 0.036 0.000 0.780 320 S HN 0.227 nan 8.310 nan 0.000 0.514 321 L N 2.762 123.992 121.223 0.011 0.000 2.461 321 L HA 0.192 4.576 4.340 0.073 0.000 0.272 321 L C -2.120 174.750 176.870 0.001 0.000 1.197 321 L CA -1.749 53.092 54.840 0.002 0.000 0.836 321 L CB -0.341 41.711 42.059 -0.013 0.000 1.105 321 L HN -0.014 nan 8.230 nan 0.000 0.477 322 P HA -0.030 nan 4.420 nan 0.000 0.265 322 P C -0.578 176.720 177.300 -0.003 0.000 1.187 322 P CA -0.272 62.828 63.100 -0.001 0.000 0.766 322 P CB 0.248 31.947 31.700 -0.002 0.000 0.820 323 E N 0.904 121.103 120.200 -0.002 0.000 2.492 323 E HA 0.061 4.455 4.350 0.073 0.000 0.266 323 E C -0.427 176.170 176.600 -0.005 0.000 1.047 323 E CA 0.071 56.469 56.400 -0.003 0.000 0.968 323 E CB 0.202 29.901 29.700 -0.002 0.000 0.960 323 E HN 0.344 nan 8.360 nan 0.000 0.452 324 T N 0.544 115.094 114.554 -0.006 0.000 2.841 324 T HA 0.227 4.621 4.350 0.073 0.000 0.296 324 T C -0.735 173.961 174.700 -0.007 0.000 1.166 324 T CA -0.637 61.458 62.100 -0.008 0.000 1.007 324 T CB 1.718 70.579 68.868 -0.011 0.000 1.253 324 T HN 0.538 nan 8.240 nan 0.000 0.511 325 D N 0.594 120.990 120.400 -0.007 0.000 2.473 325 D HA 0.131 4.815 4.640 0.073 0.000 0.230 325 D C 0.324 176.620 176.300 -0.006 0.000 1.097 325 D CA -0.041 53.955 54.000 -0.006 0.000 0.861 325 D CB 0.174 40.971 40.800 -0.005 0.000 1.114 325 D HN 0.453 nan 8.370 nan 0.000 0.500 326 N N 2.183 120.879 118.700 -0.008 0.000 2.438 326 N HA -0.097 4.687 4.740 0.073 0.000 0.267 326 N C 1.043 176.547 175.510 -0.009 0.000 1.222 326 N CA 0.317 53.362 53.050 -0.009 0.000 0.930 326 N CB 1.566 40.047 38.487 -0.010 0.000 1.083 326 N HN -0.172 nan 8.380 nan 0.000 0.476 327 E N 3.127 123.322 120.200 -0.008 0.000 2.153 327 E HA -0.159 4.234 4.350 0.073 0.000 0.194 327 E C 0.510 177.105 176.600 -0.009 0.000 0.988 327 E CA 1.494 57.889 56.400 -0.007 0.000 0.811 327 E CB 0.124 29.821 29.700 -0.005 0.000 0.746 327 E HN 0.582 nan 8.360 nan 0.000 0.466 328 D N -0.783 119.611 120.400 -0.010 0.000 2.149 328 D HA -0.086 4.598 4.640 0.073 0.000 0.201 328 D C 1.983 178.272 176.300 -0.018 0.000 0.972 328 D CA 0.892 54.885 54.000 -0.012 0.000 0.835 328 D CB 0.017 40.810 40.800 -0.011 0.000 0.966 328 D HN 0.103 nan 8.370 nan 0.000 0.476 329 V N 1.439 121.341 119.914 -0.019 0.000 2.287 329 V HA -0.274 3.890 4.120 0.073 0.000 0.248 329 V C 2.389 178.466 176.094 -0.027 0.000 1.053 329 V CA 1.677 63.962 62.300 -0.025 0.000 1.027 329 V CB -0.360 31.450 31.823 -0.022 0.000 0.646 329 V HN 0.152 nan 8.190 nan 0.000 0.447 330 K N -0.615 119.773 120.400 -0.020 0.000 2.097 330 K HA -0.191 4.173 4.320 0.073 0.000 0.206 330 K C 2.430 179.020 176.600 -0.017 0.000 1.049 330 K CA 1.404 57.680 56.287 -0.018 0.000 0.933 330 K CB -0.221 32.272 32.500 -0.011 0.000 0.717 330 K HN 0.292 nan 8.250 nan 0.000 0.442 331 R N 0.240 120.731 120.500 -0.015 0.000 2.092 331 R HA -0.050 4.333 4.340 0.073 0.000 0.231 331 R C 2.168 178.457 176.300 -0.018 0.000 1.119 331 R CA 1.348 57.441 56.100 -0.012 0.000 0.970 331 R CB 0.031 30.326 30.300 -0.009 0.000 0.864 331 R HN 0.056 nan 8.270 nan 0.000 0.440 332 S N 0.276 115.959 115.700 -0.029 0.000 2.368 332 S HA -0.082 4.431 4.470 0.073 0.000 0.224 332 S C 1.773 176.335 174.600 -0.063 0.000 1.029 332 S CA 1.044 59.217 58.200 -0.045 0.000 0.988 332 S CB -0.090 63.077 63.200 -0.055 0.000 0.838 332 S HN 0.381 nan 8.310 nan 0.000 0.462 333 R N 0.955 121.419 120.500 -0.060 0.000 2.081 333 R HA 0.049 4.433 4.340 0.073 0.000 0.235 333 R C 2.541 178.816 176.300 -0.042 0.000 1.131 333 R CA 0.980 57.037 56.100 -0.071 0.000 0.960 333 R CB -0.250 30.018 30.300 -0.054 0.000 0.856 333 R HN 0.330 nan 8.270 nan 0.000 0.436 334 R N 0.462 120.950 120.500 -0.019 0.000 2.096 334 R HA -0.055 4.328 4.340 0.073 0.000 0.235 334 R C 2.354 178.663 176.300 0.015 0.000 1.127 334 R CA 1.278 57.379 56.100 0.002 0.000 0.968 334 R CB -0.359 29.943 30.300 0.003 0.000 0.861 334 R HN 0.207 nan 8.270 nan 0.000 0.440 335 A N 1.478 124.301 122.820 0.005 0.000 1.877 335 A HA -0.135 4.229 4.320 0.073 0.000 0.216 335 A C 2.224 179.828 177.584 0.033 0.000 1.186 335 A CA 1.114 53.163 52.037 0.020 0.000 0.620 335 A CB -0.569 18.433 19.000 0.003 0.000 0.822 335 A HN 0.165 nan 8.150 nan 0.000 0.443 336 L N -0.712 120.498 121.223 -0.021 0.000 2.012 336 L HA -0.215 4.169 4.340 0.073 0.000 0.210 336 L C 2.499 179.445 176.870 0.128 0.000 1.073 336 L CA 1.538 56.354 54.840 -0.040 0.000 0.748 336 L CB -0.523 41.342 42.059 -0.324 0.000 0.891 336 L HN 0.385 nan 8.230 nan 0.000 0.431 337 I N -0.358 120.269 120.570 0.095 0.000 2.286 337 I HA -0.289 3.924 4.170 0.073 0.000 0.248 337 I C 2.096 178.316 176.117 0.172 0.000 1.115 337 I CA 1.261 62.653 61.300 0.153 0.000 1.392 337 I CB -0.292 37.762 38.000 0.090 0.000 1.065 337 I HN 0.253 nan 8.210 nan 0.000 0.418 338 D N 0.583 121.069 120.400 0.142 0.000 2.144 338 D HA -0.156 4.528 4.640 0.073 0.000 0.200 338 D C 2.032 178.470 176.300 0.231 0.000 0.978 338 D CA 0.935 55.036 54.000 0.169 0.000 0.833 338 D CB 0.106 40.979 40.800 0.122 0.000 0.961 338 D HN 0.011 nan 8.370 nan 0.000 0.470 339 L N 0.519 121.880 121.223 0.230 0.000 2.079 339 L HA -0.130 4.253 4.340 0.073 0.000 0.210 339 L C 2.637 179.688 176.870 0.302 0.000 1.081 339 L CA 2.011 57.027 54.840 0.294 0.000 0.752 339 L CB -1.495 40.735 42.059 0.285 0.000 0.896 339 L HN 0.290 nan 8.230 nan 0.000 0.433 340 T N -4.451 110.267 114.554 0.272 0.000 2.962 340 T HA -0.247 4.147 4.350 0.073 0.000 0.270 340 T C 1.923 176.746 174.700 0.205 0.000 1.088 340 T CA 1.532 63.762 62.100 0.216 0.000 1.127 340 T CB -0.452 68.535 68.868 0.198 0.000 0.883 340 T HN 0.495 nan 8.240 nan 0.000 0.493 341 H N 1.103 120.248 119.070 0.126 0.000 2.355 341 H HA 0.290 4.890 4.556 0.073 0.000 0.303 341 H C 2.495 177.877 175.328 0.091 0.000 1.061 341 H CA 1.077 57.181 56.048 0.094 0.000 1.368 341 H CB -0.067 29.743 29.762 0.079 0.000 1.412 341 H HN 0.272 nan 8.280 nan 0.000 0.523 342 R N -0.315 120.210 120.500 0.042 0.000 2.115 342 R HA -0.056 4.328 4.340 0.073 0.000 0.230 342 R C 2.309 178.588 176.300 -0.035 0.000 1.111 342 R CA 1.089 57.174 56.100 -0.024 0.000 0.976 342 R CB -0.162 30.205 30.300 0.111 0.000 0.870 342 R HN 0.197 nan 8.270 nan 0.000 0.445 343 V N 1.166 121.110 119.914 0.050 0.000 2.490 343 V HA -0.227 3.937 4.120 0.073 0.000 0.250 343 V C 2.068 178.136 176.094 -0.042 0.000 1.061 343 V CA 1.385 63.709 62.300 0.039 0.000 1.064 343 V CB -0.305 31.631 31.823 0.188 0.000 0.670 343 V HN 0.281 nan 8.190 nan 0.000 0.461 344 I N 0.774 121.306 120.570 -0.063 0.000 2.406 344 I HA -0.086 4.127 4.170 0.073 0.000 0.249 344 I C 2.386 178.426 176.117 -0.129 0.000 1.122 344 I CA 2.055 63.307 61.300 -0.080 0.000 1.431 344 I CB -1.372 36.602 38.000 -0.044 0.000 1.087 344 I HN 0.526 nan 8.210 nan 0.000 0.424 345 T N -0.649 113.778 114.554 -0.212 0.000 3.086 345 T HA 0.089 4.482 4.350 0.073 0.000 0.250 345 T C 0.973 175.603 174.700 -0.116 0.000 1.074 345 T CA -0.520 61.470 62.100 -0.184 0.000 0.988 345 T CB -0.271 68.424 68.868 -0.288 0.000 0.988 345 T HN 0.351 nan 8.240 nan 0.000 0.530 346 R N 2.418 122.850 120.500 -0.114 0.000 2.489 346 R HA 0.222 4.605 4.340 0.073 0.000 0.287 346 R C -0.476 175.773 176.300 -0.085 0.000 1.053 346 R CA -0.108 55.937 56.100 -0.091 0.000 1.036 346 R CB -0.282 29.954 30.300 -0.106 0.000 0.966 346 R HN 0.287 nan 8.270 nan 0.000 0.432 347 N N 2.137 120.801 118.700 -0.060 0.000 2.451 347 N HA 0.188 4.972 4.740 0.073 0.000 0.264 347 N C -0.957 174.524 175.510 -0.049 0.000 1.167 347 N CA -0.594 52.426 53.050 -0.049 0.000 0.898 347 N CB 0.707 39.176 38.487 -0.030 0.000 1.176 347 N HN 0.468 nan 8.380 nan 0.000 0.507 348 K N 0.000 120.358 120.400 -0.069 0.000 2.780 348 K HA 0.000 4.364 4.320 0.073 0.000 0.191 348 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 348 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543