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 1lpa_1_B DATA FIRST_RESID 1 DATA SEQUENCE KEVcYERLGc FSDDSPWSGI TERPLHILPS PKDVNTRFLL YTNENPNNFQ DATA SEQUENCE EVAADSSSIS GSNFKTNRKT RFIIHGFIDK GEENWLANVc KNLFKVESVN DATA SEQUENCE cICVDWKGGS RTGYTQASQN IRIVGAEVAY FVEFLQSAFG YSPSNVHVIG DATA SEQUENCE HSLGAHAAGE AGRRTNGTIG RITGLDPAEP CFQGTPELVR LDPSDAKFVD DATA SEQUENCE VIHTDGAPIV PNLGFGMSQV VGHLDFFPNG GVEMPGcKKN ILSQIVDIDG DATA SEQUENCE IWEGTRDFAA cNHLRSYKYY TDSIVNPDGF AGFPcASYNV FTANKcFPcP DATA SEQUENCE SGGcPQMGHY ADRYPGKTND VGQKFYLDTG DASNFARWRY KVSVTLSGKK DATA SEQUENCE VTGHILVSLF GNKGNSKQYE IFKGTLKPDS THSNEFDSDV DVGDLQMVKF DATA SEQUENCE IWYNXNVINP TLPRVGASKI IVETNVGKQF NFcSPETVRE EVLLTLTPc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.616 176.600 0.027 0.000 0.988 1 K CA 0.000 56.303 56.287 0.026 0.000 0.838 1 K CB 0.000 32.519 32.500 0.032 0.000 1.064 2 E N 1.657 121.861 120.200 0.005 0.000 2.232 2 E HA 0.533 4.881 4.350 -0.004 0.000 0.265 2 E C -1.261 175.331 176.600 -0.014 0.000 1.001 2 E CA -1.202 55.195 56.400 -0.005 0.000 0.870 2 E CB 2.698 32.379 29.700 -0.031 0.000 1.175 2 E HN 0.199 nan 8.360 nan 0.000 0.407 3 V N 2.044 121.955 119.914 -0.005 0.000 2.577 3 V HA 0.188 4.305 4.120 -0.004 0.000 0.294 3 V C -1.182 174.825 176.094 -0.145 0.000 1.052 3 V CA -0.536 61.719 62.300 -0.076 0.000 0.891 3 V CB 1.144 33.004 31.823 0.061 0.000 1.017 3 V HN 0.809 nan 8.190 nan 0.000 0.436 4 c N 6.036 124.436 118.600 -0.334 0.000 2.391 4 c HA 0.817 5.385 4.570 -0.004 0.000 0.339 4 c C -0.644 173.117 174.090 -0.548 0.000 1.205 4 c CA -0.917 55.254 56.329 -0.263 0.000 1.937 4 c CB 0.884 43.303 42.510 -0.152 0.000 2.341 4 c HN 0.780 nan 8.230 nan 0.000 0.516 5 Y N -0.249 120.124 120.300 0.121 0.000 2.570 5 Y HA 0.439 4.986 4.550 -0.004 0.000 0.345 5 Y C 0.263 176.184 175.900 0.036 0.000 1.014 5 Y CA -0.860 57.281 58.100 0.069 0.000 1.063 5 Y CB 0.742 39.247 38.460 0.075 0.000 1.272 5 Y HN 0.665 nan 8.280 nan 0.000 0.477 6 E N 1.638 121.925 120.200 0.144 0.000 2.392 6 E HA 0.149 4.496 4.350 -0.004 0.000 0.264 6 E C 0.013 176.624 176.600 0.019 0.000 1.024 6 E CA 0.393 56.829 56.400 0.061 0.000 0.903 6 E CB 0.382 30.105 29.700 0.037 0.000 0.963 6 E HN 0.758 nan 8.360 nan 0.000 0.432 7 R N 1.193 121.681 120.500 -0.020 0.000 2.299 7 R HA -0.283 4.055 4.340 -0.004 0.000 0.153 7 R C 1.723 177.993 176.300 -0.050 0.000 0.885 7 R CA 2.115 58.127 56.100 -0.146 0.000 1.883 7 R CB -1.458 28.478 30.300 -0.606 0.000 0.864 7 R HN 0.584 nan 8.270 nan 0.000 0.666 8 L N 0.321 121.565 121.223 0.034 0.000 2.416 8 L HA 0.262 4.599 4.340 -0.004 0.000 0.216 8 L C 1.372 178.327 176.870 0.142 0.000 1.098 8 L CA 0.666 55.601 54.840 0.158 0.000 0.840 8 L CB 0.019 42.243 42.059 0.274 0.000 0.981 8 L HN 0.659 nan 8.230 nan 0.000 0.462 9 G N -0.499 108.372 108.800 0.118 0.000 2.582 9 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.222 9 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.222 9 G C -0.618 174.207 174.900 -0.125 0.000 1.311 9 G CA -0.582 44.488 45.100 -0.050 0.000 0.915 9 G HN 0.105 nan 8.290 nan 0.000 0.528 10 c N -0.569 117.843 118.600 -0.314 0.000 2.364 10 c HA 0.837 5.404 4.570 -0.004 0.000 0.356 10 c C -0.253 173.425 174.090 -0.686 0.000 1.201 10 c CA -0.331 55.825 56.329 -0.290 0.000 2.227 10 c CB 0.231 42.638 42.510 -0.171 0.000 2.387 10 c HN 0.519 nan 8.230 nan 0.000 0.546 11 F N 1.460 121.352 119.950 -0.097 0.000 2.539 11 F HA 0.528 5.052 4.527 -0.004 0.000 0.318 11 F C 0.434 176.131 175.800 -0.172 0.000 1.135 11 F CA -0.231 57.657 58.000 -0.187 0.000 0.915 11 F CB 1.563 40.497 39.000 -0.111 0.000 1.176 11 F HN 0.623 nan 8.300 nan 0.000 0.440 12 S N -0.312 115.305 115.700 -0.139 0.000 2.526 12 S HA 0.368 4.836 4.470 -0.004 0.000 0.293 12 S C -0.339 174.265 174.600 0.006 0.000 1.092 12 S CA -0.951 57.230 58.200 -0.033 0.000 0.980 12 S CB 1.692 64.894 63.200 0.003 0.000 1.048 12 S HN 0.595 nan 8.310 nan 0.000 0.483 13 D N 0.296 120.762 120.400 0.109 0.000 2.395 13 D HA 0.100 4.737 4.640 -0.004 0.000 0.250 13 D C -0.478 175.988 176.300 0.277 0.000 1.203 13 D CA -0.096 54.023 54.000 0.198 0.000 0.872 13 D CB -0.563 40.386 40.800 0.249 0.000 0.941 13 D HN 0.372 nan 8.370 nan 0.000 0.504 14 D N -0.079 120.498 120.400 0.296 0.000 2.354 14 D HA 0.160 4.797 4.640 -0.004 0.000 0.247 14 D C 0.224 176.682 176.300 0.264 0.000 1.138 14 D CA -0.354 53.806 54.000 0.266 0.000 0.958 14 D CB 0.934 41.863 40.800 0.216 0.000 1.144 14 D HN -0.082 nan 8.370 nan 0.000 0.458 15 S N 1.238 117.015 115.700 0.129 0.000 2.568 15 S HA 0.124 4.591 4.470 -0.004 0.000 0.282 15 S C -1.568 172.981 174.600 -0.085 0.000 1.338 15 S CA -0.729 57.475 58.200 0.006 0.000 1.045 15 S CB 0.626 63.820 63.200 -0.010 0.000 0.873 15 S HN 0.410 nan 8.310 nan 0.000 0.516 16 P HA 0.164 nan 4.420 nan 0.000 0.261 16 P C 0.132 177.228 177.300 -0.341 0.000 1.352 16 P CA 0.020 62.934 63.100 -0.310 0.000 0.891 16 P CB -0.034 31.463 31.700 -0.339 0.000 1.383 17 W N 0.717 121.985 121.300 -0.053 0.000 2.402 17 W HA 0.010 4.667 4.660 -0.004 0.000 0.286 17 W C 0.777 177.224 176.519 -0.121 0.000 1.221 17 W CA 0.505 57.809 57.345 -0.067 0.000 1.257 17 W CB -0.399 29.050 29.460 -0.018 0.000 1.120 17 W HN -0.108 nan 8.180 nan 0.000 0.551 18 S N -1.823 113.901 115.700 0.040 0.000 2.618 18 S HA 0.551 5.018 4.470 -0.004 0.000 0.277 18 S C 0.248 174.698 174.600 -0.250 0.000 1.138 18 S CA -0.281 57.799 58.200 -0.200 0.000 0.844 18 S CB 1.555 64.501 63.200 -0.422 0.000 1.127 18 S HN 0.362 nan 8.310 nan 0.000 0.474 19 G N 1.005 109.613 108.800 -0.319 0.000 2.171 19 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.238 19 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.238 19 G C -0.190 174.668 174.900 -0.070 0.000 1.039 19 G CA 0.438 45.454 45.100 -0.141 0.000 0.759 19 G HN 0.953 nan 8.290 nan 0.000 0.501 20 I N -4.574 115.940 120.570 -0.093 0.000 3.067 20 I HA 0.743 4.910 4.170 -0.004 0.000 0.312 20 I C 1.517 177.595 176.117 -0.066 0.000 1.073 20 I CA -0.559 60.697 61.300 -0.074 0.000 1.016 20 I CB 0.824 38.767 38.000 -0.095 0.000 1.227 20 I HN -0.103 nan 8.210 nan 0.000 0.456 21 T N 0.292 114.815 114.554 -0.052 0.000 2.720 21 T HA -0.121 4.227 4.350 -0.004 0.000 0.268 21 T C 1.321 175.990 174.700 -0.052 0.000 1.037 21 T CA 2.042 64.116 62.100 -0.042 0.000 1.144 21 T CB -0.363 68.484 68.868 -0.034 0.000 0.864 21 T HN 0.687 nan 8.240 nan 0.000 0.444 22 E N 0.826 120.986 120.200 -0.068 0.000 2.274 22 E HA 0.072 4.419 4.350 -0.004 0.000 0.194 22 E C 0.781 177.318 176.600 -0.105 0.000 0.996 22 E CA 0.659 57.010 56.400 -0.081 0.000 0.840 22 E CB 0.090 29.733 29.700 -0.095 0.000 0.772 22 E HN 0.386 nan 8.360 nan 0.000 0.491 23 R N -0.352 120.080 120.500 -0.114 0.000 2.629 23 R HA 0.206 4.543 4.340 -0.004 0.000 0.275 23 R C -2.342 173.885 176.300 -0.122 0.000 1.719 23 R CA -1.161 54.860 56.100 -0.131 0.000 1.472 23 R CB 1.469 31.670 30.300 -0.165 0.000 1.237 23 R HN 0.007 nan 8.270 nan 0.000 0.589 24 P HA -0.052 nan 4.420 nan 0.000 0.216 24 P C 0.003 177.243 177.300 -0.100 0.000 1.156 24 P CA 0.356 63.412 63.100 -0.074 0.000 0.855 24 P CB 0.350 32.033 31.700 -0.028 0.000 0.786 25 L N 0.717 121.900 121.223 -0.067 0.000 2.490 25 L HA -0.022 4.315 4.340 -0.004 0.000 0.274 25 L C 0.873 177.674 176.870 -0.116 0.000 1.201 25 L CA 0.753 55.573 54.840 -0.034 0.000 0.869 25 L CB -0.549 41.511 42.059 0.001 0.000 1.123 25 L HN 0.202 nan 8.230 nan 0.000 0.484 26 H N 5.997 125.083 119.070 0.027 0.000 3.014 26 H HA 0.360 4.914 4.556 -0.004 0.000 0.266 26 H C -0.260 175.088 175.328 0.034 0.000 1.455 26 H CA 0.037 56.107 56.048 0.036 0.000 1.402 26 H CB 0.140 29.922 29.762 0.033 0.000 1.626 26 H HN 0.406 nan 8.280 nan 0.000 0.520 27 I N 3.175 123.789 120.570 0.073 0.000 2.740 27 I HA 0.249 4.417 4.170 -0.004 0.000 0.303 27 I C -0.163 175.987 176.117 0.053 0.000 1.044 27 I CA -0.861 60.477 61.300 0.063 0.000 1.064 27 I CB 2.754 40.774 38.000 0.034 0.000 1.249 27 I HN 0.174 nan 8.210 nan 0.000 0.433 28 L N 5.060 126.309 121.223 0.044 0.000 2.344 28 L HA 0.488 4.825 4.340 -0.004 0.000 0.272 28 L C -2.111 174.747 176.870 -0.019 0.000 1.035 28 L CA -1.582 53.275 54.840 0.028 0.000 0.807 28 L CB 1.512 43.602 42.059 0.052 0.000 1.237 28 L HN 0.268 nan 8.230 nan 0.000 0.442 29 P HA -0.018 nan 4.420 nan 0.000 0.288 29 P C 0.322 177.528 177.300 -0.157 0.000 1.320 29 P CA 0.274 63.261 63.100 -0.188 0.000 0.862 29 P CB 0.394 31.836 31.700 -0.429 0.000 1.369 30 S N -2.041 113.496 115.700 -0.272 0.000 4.156 30 S HA -0.137 4.331 4.470 -0.004 0.000 0.624 30 S C -1.608 172.653 174.600 -0.564 0.000 1.869 30 S CA 0.798 58.779 58.200 -0.364 0.000 4.246 30 S CB -2.483 60.509 63.200 -0.346 0.000 0.202 30 S HN 0.305 nan 8.310 nan 0.000 0.460 31 P HA -0.198 nan 4.420 nan 0.000 0.223 31 P C 0.878 178.042 177.300 -0.228 0.000 1.153 31 P CA 2.531 65.370 63.100 -0.436 0.000 0.853 31 P CB -0.234 31.225 31.700 -0.402 0.000 0.777 32 K N -1.343 118.957 120.400 -0.167 0.000 2.097 32 K HA -0.124 4.194 4.320 -0.004 0.000 0.206 32 K C 1.633 178.186 176.600 -0.080 0.000 1.049 32 K CA 1.522 57.755 56.287 -0.090 0.000 0.933 32 K CB -0.502 31.968 32.500 -0.050 0.000 0.717 32 K HN 0.265 nan 8.250 nan 0.000 0.442 33 D N 0.256 120.600 120.400 -0.093 0.000 2.144 33 D HA -0.051 4.586 4.640 -0.004 0.000 0.207 33 D C 2.124 178.394 176.300 -0.050 0.000 0.970 33 D CA 0.769 54.731 54.000 -0.063 0.000 0.853 33 D CB -0.545 40.222 40.800 -0.056 0.000 1.007 33 D HN -0.110 nan 8.370 nan 0.000 0.469 34 V N 1.368 121.245 119.914 -0.062 0.000 2.278 34 V HA -0.267 3.850 4.120 -0.004 0.000 0.251 34 V C 0.936 177.030 176.094 -0.000 0.000 1.062 34 V CA 1.642 63.939 62.300 -0.006 0.000 1.038 34 V CB -0.860 30.923 31.823 -0.066 0.000 0.646 34 V HN 0.514 nan 8.190 nan 0.000 0.447 35 N N 0.545 119.212 118.700 -0.055 0.000 2.610 35 N HA -0.155 4.583 4.740 -0.004 0.000 0.271 35 N C -0.252 175.222 175.510 -0.060 0.000 1.146 35 N CA 0.312 53.328 53.050 -0.057 0.000 0.711 35 N CB -0.388 38.072 38.487 -0.044 0.000 0.883 35 N HN 0.577 nan 8.380 nan 0.000 0.548 36 T N 2.725 117.219 114.554 -0.099 0.000 2.907 36 T HA 0.429 4.776 4.350 -0.004 0.000 0.298 36 T C 0.425 174.949 174.700 -0.294 0.000 1.017 36 T CA -0.024 61.956 62.100 -0.200 0.000 1.118 36 T CB 1.180 69.871 68.868 -0.295 0.000 0.948 36 T HN 0.333 nan 8.240 nan 0.000 0.531 37 R N 0.896 121.144 120.500 -0.420 0.000 2.698 37 R HA 0.499 4.836 4.340 -0.004 0.000 0.275 37 R C -1.637 174.366 176.300 -0.495 0.000 1.001 37 R CA -0.806 55.097 56.100 -0.328 0.000 0.896 37 R CB 1.613 31.826 30.300 -0.144 0.000 1.218 37 R HN 0.444 nan 8.270 nan 0.000 0.462 38 F N 2.431 122.412 119.950 0.052 0.000 2.403 38 F HA 0.404 4.928 4.527 -0.004 0.000 0.355 38 F C -0.098 175.692 175.800 -0.017 0.000 1.119 38 F CA -0.668 57.360 58.000 0.047 0.000 1.007 38 F CB 1.198 40.306 39.000 0.181 0.000 1.194 38 F HN 0.101 nan 8.300 nan 0.000 0.443 39 L N 5.505 126.717 121.223 -0.019 0.000 2.272 39 L HA 0.380 4.718 4.340 -0.004 0.000 0.284 39 L C -0.538 176.294 176.870 -0.062 0.000 1.045 39 L CA -0.810 53.904 54.840 -0.210 0.000 0.842 39 L CB 1.044 42.627 42.059 -0.794 0.000 1.224 39 L HN 0.453 nan 8.230 nan 0.000 0.430 40 L N 4.297 125.553 121.223 0.054 0.000 2.319 40 L HA 0.338 4.675 4.340 -0.004 0.000 0.280 40 L C -1.057 175.826 176.870 0.022 0.000 1.099 40 L CA 0.486 55.371 54.840 0.075 0.000 0.828 40 L CB 0.162 42.299 42.059 0.129 0.000 1.150 40 L HN 0.230 nan 8.230 nan 0.000 0.442 41 Y N 2.965 123.374 120.300 0.181 0.000 2.409 41 Y HA 0.714 5.261 4.550 -0.004 0.000 0.343 41 Y C 0.476 176.521 175.900 0.242 0.000 0.973 41 Y CA -0.442 57.797 58.100 0.231 0.000 1.064 41 Y CB 2.216 40.888 38.460 0.352 0.000 1.207 41 Y HN 0.729 nan 8.280 nan 0.000 0.452 42 T N -2.459 112.190 114.554 0.159 0.000 2.838 42 T HA 0.302 4.649 4.350 -0.004 0.000 0.292 42 T C 0.261 174.503 174.700 -0.763 0.000 1.113 42 T CA -0.979 61.052 62.100 -0.113 0.000 1.008 42 T CB 1.223 70.042 68.868 -0.081 0.000 1.259 42 T HN 0.468 nan 8.240 nan 0.000 0.520 43 N N 0.409 118.630 118.700 -0.798 0.000 2.192 43 N HA -0.094 4.644 4.740 -0.004 0.000 0.188 43 N C 1.481 176.742 175.510 -0.416 0.000 1.013 43 N CA 1.492 54.084 53.050 -0.764 0.000 0.863 43 N CB -0.333 37.966 38.487 -0.313 0.000 0.990 43 N HN 0.667 nan 8.380 nan 0.000 0.430 44 E N 0.345 120.387 120.200 -0.264 0.000 2.047 44 E HA -0.046 4.301 4.350 -0.004 0.000 0.191 44 E C 0.088 176.608 176.600 -0.133 0.000 0.987 44 E CA 0.937 57.247 56.400 -0.151 0.000 0.799 44 E CB -0.158 29.485 29.700 -0.095 0.000 0.752 44 E HN 0.552 nan 8.360 nan 0.000 0.449 45 N N -0.325 118.295 118.700 -0.134 0.000 2.904 45 N HA 0.143 4.881 4.740 -0.004 0.000 0.257 45 N C -2.591 172.927 175.510 0.013 0.000 1.363 45 N CA -1.390 51.628 53.050 -0.054 0.000 0.856 45 N CB 1.385 39.856 38.487 -0.027 0.000 1.166 45 N HN -0.077 nan 8.380 nan 0.000 0.499 46 P HA 0.068 nan 4.420 nan 0.000 0.233 46 P C 0.386 177.854 177.300 0.280 0.000 1.167 46 P CA 0.791 63.921 63.100 0.050 0.000 0.770 46 P CB 0.441 32.105 31.700 -0.060 0.000 0.837 47 N N -1.468 117.381 118.700 0.247 0.000 2.297 47 N HA 0.088 4.825 4.740 -0.004 0.000 0.208 47 N C -0.119 175.565 175.510 0.291 0.000 1.176 47 N CA 0.219 53.412 53.050 0.237 0.000 0.882 47 N CB 0.116 38.667 38.487 0.107 0.000 1.134 47 N HN 0.087 nan 8.380 nan 0.000 0.489 48 N N 0.578 119.377 118.700 0.165 0.000 2.399 48 N HA 0.273 5.010 4.740 -0.004 0.000 0.284 48 N C -0.859 174.474 175.510 -0.295 0.000 1.025 48 N CA -0.682 52.300 53.050 -0.114 0.000 0.885 48 N CB 1.468 39.833 38.487 -0.203 0.000 1.339 48 N HN 0.011 nan 8.380 nan 0.000 0.487 49 F N 0.194 119.777 119.950 -0.612 0.000 2.440 49 F HA 0.394 4.918 4.527 -0.004 0.000 0.323 49 F C 0.201 175.798 175.800 -0.337 0.000 1.192 49 F CA -0.727 56.753 58.000 -0.866 0.000 1.252 49 F CB 0.508 38.864 39.000 -1.072 0.000 1.214 49 F HN 0.320 nan 8.300 nan 0.000 0.578 50 Q N 0.519 120.331 119.800 0.019 0.000 2.337 50 Q HA 0.358 4.695 4.340 -0.004 0.000 0.270 50 Q C -1.331 174.787 176.000 0.196 0.000 1.043 50 Q CA -0.913 54.919 55.803 0.048 0.000 0.794 50 Q CB 2.516 31.255 28.738 0.000 0.000 1.281 50 Q HN 0.855 nan 8.270 nan 0.000 0.446 51 E N 2.116 122.455 120.200 0.232 0.000 2.338 51 E HA 0.350 4.698 4.350 -0.004 0.000 0.272 51 E C -0.596 176.102 176.600 0.164 0.000 1.029 51 E CA -0.551 55.980 56.400 0.217 0.000 0.872 51 E CB 1.178 31.001 29.700 0.204 0.000 1.015 51 E HN 0.529 nan 8.360 nan 0.000 0.417 52 V N 0.208 120.250 119.914 0.213 0.000 3.167 52 V HA 1.007 5.124 4.120 -0.004 0.000 0.310 52 V C -0.895 175.358 176.094 0.267 0.000 1.207 52 V CA -0.309 62.107 62.300 0.194 0.000 1.059 52 V CB 1.360 33.303 31.823 0.200 0.000 1.079 52 V HN 0.839 nan 8.190 nan 0.000 0.446 53 A N 0.216 123.084 122.820 0.080 0.000 2.588 53 A HA 0.942 5.260 4.320 -0.004 0.000 0.290 53 A C -0.009 177.286 177.584 -0.481 0.000 1.136 53 A CA -0.454 51.577 52.037 -0.010 0.000 0.681 53 A CB 1.091 20.100 19.000 0.015 0.000 1.282 53 A HN 2.489 nan 8.150 nan 0.000 0.421 54 A N 1.034 123.516 122.820 -0.562 0.000 3.048 54 A HA 0.509 4.827 4.320 -0.004 0.000 0.264 54 A C -0.284 176.503 177.584 -1.327 0.000 1.796 54 A CA 0.765 52.161 52.037 -1.067 0.000 1.445 54 A CB -1.538 17.155 19.000 -0.511 0.000 1.074 54 A HN 0.985 nan 8.150 nan 0.000 0.621 55 D N -2.322 117.462 120.400 -1.027 0.000 2.736 55 D HA 0.375 5.013 4.640 -0.004 0.000 0.223 55 D C 0.560 176.808 176.300 -0.088 0.000 1.231 55 D CA -0.176 53.474 54.000 -0.584 0.000 0.818 55 D CB 0.586 41.239 40.800 -0.245 0.000 1.587 55 D HN -0.086 nan 8.370 nan 0.000 0.463 56 S N 0.573 116.409 115.700 0.225 0.000 2.382 56 S HA -0.202 4.265 4.470 -0.004 0.000 0.228 56 S C 1.799 176.533 174.600 0.223 0.000 1.027 56 S CA 1.353 59.781 58.200 0.381 0.000 0.991 56 S CB -0.584 62.706 63.200 0.149 0.000 0.823 56 S HN 0.654 nan 8.310 nan 0.000 0.469 57 S N 1.611 117.367 115.700 0.093 0.000 2.423 57 S HA 0.001 4.468 4.470 -0.004 0.000 0.231 57 S C 1.898 176.526 174.600 0.046 0.000 1.014 57 S CA 0.960 59.198 58.200 0.063 0.000 0.965 57 S CB -0.410 62.808 63.200 0.029 0.000 0.785 57 S HN 0.359 nan 8.310 nan 0.000 0.495 58 S N 1.533 117.244 115.700 0.017 0.000 2.336 58 S HA 0.103 4.571 4.470 -0.004 0.000 0.216 58 S C 1.845 176.441 174.600 -0.006 0.000 1.032 58 S CA 0.824 59.022 58.200 -0.004 0.000 0.973 58 S CB -0.335 62.839 63.200 -0.044 0.000 0.888 58 S HN 0.358 nan 8.310 nan 0.000 0.455 59 I N 2.046 122.595 120.570 -0.034 0.000 2.208 59 I HA -0.129 4.039 4.170 -0.004 0.000 0.245 59 I C 2.327 178.409 176.117 -0.059 0.000 1.097 59 I CA 1.333 62.539 61.300 -0.156 0.000 1.363 59 I CB -1.814 35.953 38.000 -0.387 0.000 1.051 59 I HN 0.196 nan 8.210 nan 0.000 0.413 60 S N 0.753 116.499 115.700 0.078 0.000 2.382 60 S HA -0.089 4.379 4.470 -0.004 0.000 0.228 60 S C 1.906 176.541 174.600 0.058 0.000 1.027 60 S CA 1.254 59.515 58.200 0.102 0.000 0.991 60 S CB -0.603 62.687 63.200 0.150 0.000 0.823 60 S HN 0.632 nan 8.310 nan 0.000 0.469 61 G N 1.150 109.977 108.800 0.045 0.000 3.262 61 G HA2 0.315 4.273 3.960 -0.004 0.000 0.228 61 G HA3 0.315 4.273 3.960 -0.004 0.000 0.228 61 G C 0.240 175.157 174.900 0.028 0.000 1.197 61 G CA 0.212 45.331 45.100 0.033 0.000 0.819 61 G HN 0.553 nan 8.290 nan 0.000 0.531 62 S N -1.421 114.299 115.700 0.034 0.000 2.732 62 S HA 0.350 4.818 4.470 -0.004 0.000 0.293 62 S C 0.414 175.045 174.600 0.052 0.000 1.159 62 S CA -0.903 57.321 58.200 0.041 0.000 0.847 62 S CB 1.235 64.468 63.200 0.055 0.000 1.169 62 S HN -0.057 nan 8.310 nan 0.000 0.501 63 N N -0.006 118.724 118.700 0.050 0.000 2.515 63 N HA 0.135 4.872 4.740 -0.004 0.000 0.191 63 N C -0.574 174.965 175.510 0.049 0.000 1.182 63 N CA 0.098 53.166 53.050 0.031 0.000 0.879 63 N CB -0.362 38.124 38.487 -0.001 0.000 0.984 63 N HN 0.589 nan 8.380 nan 0.000 0.453 64 F N 2.192 122.099 119.950 -0.071 0.000 2.495 64 F HA 0.145 4.669 4.527 -0.004 0.000 0.365 64 F C 0.230 175.948 175.800 -0.137 0.000 1.090 64 F CA -0.272 57.662 58.000 -0.111 0.000 1.235 64 F CB 0.521 39.431 39.000 -0.148 0.000 1.119 64 F HN -0.296 nan 8.300 nan 0.000 0.562 65 K N 4.023 124.200 120.400 -0.371 0.000 2.292 65 K HA 0.209 4.527 4.320 -0.004 0.000 0.257 65 K C 0.734 177.107 176.600 -0.379 0.000 0.940 65 K CA -0.193 55.965 56.287 -0.215 0.000 0.811 65 K CB 1.733 34.145 32.500 -0.146 0.000 1.120 65 K HN 0.718 nan 8.250 nan 0.000 0.428 66 T N -1.799 112.718 114.554 -0.062 0.000 3.113 66 T HA -0.117 4.230 4.350 -0.004 0.000 0.263 66 T C 1.194 176.024 174.700 0.218 0.000 1.143 66 T CA 0.760 62.914 62.100 0.089 0.000 1.090 66 T CB -0.256 68.765 68.868 0.256 0.000 0.922 66 T HN 0.580 nan 8.240 nan 0.000 0.521 67 N N 2.283 121.028 118.700 0.075 0.000 2.467 67 N HA -0.057 4.681 4.740 -0.004 0.000 0.184 67 N C 0.742 176.287 175.510 0.057 0.000 1.106 67 N CA -0.125 52.971 53.050 0.077 0.000 0.892 67 N CB -0.149 38.362 38.487 0.041 0.000 0.969 67 N HN 0.700 nan 8.380 nan 0.000 0.454 68 R N -0.270 120.237 120.500 0.013 0.000 2.960 68 R HA 0.454 4.791 4.340 -0.004 0.000 0.249 68 R C -0.650 175.687 176.300 0.061 0.000 1.192 68 R CA -0.758 55.348 56.100 0.010 0.000 1.035 68 R CB 1.310 31.582 30.300 -0.046 0.000 1.234 68 R HN -0.232 nan 8.270 nan 0.000 0.493 69 K N 0.334 120.779 120.400 0.075 0.000 2.120 69 K HA 0.243 4.561 4.320 -0.004 0.000 0.245 69 K C -0.593 176.062 176.600 0.092 0.000 1.024 69 K CA -0.121 56.246 56.287 0.134 0.000 0.906 69 K CB 1.083 33.660 32.500 0.128 0.000 1.051 69 K HN 0.511 nan 8.250 nan 0.000 0.491 70 T N 1.980 116.635 114.554 0.169 0.000 2.881 70 T HA 0.310 4.657 4.350 -0.004 0.000 0.291 70 T C -0.774 173.990 174.700 0.106 0.000 0.990 70 T CA -0.751 61.378 62.100 0.048 0.000 0.976 70 T CB 0.907 69.846 68.868 0.118 0.000 0.970 70 T HN 0.360 nan 8.240 nan 0.000 0.438 71 R N 2.603 123.101 120.500 -0.004 0.000 2.320 71 R HA 0.410 4.747 4.340 -0.004 0.000 0.319 71 R C -1.109 175.156 176.300 -0.057 0.000 0.969 71 R CA -0.580 55.553 56.100 0.055 0.000 0.857 71 R CB 0.957 31.300 30.300 0.070 0.000 1.160 71 R HN 0.436 nan 8.270 nan 0.000 0.491 72 F N 3.319 123.241 119.950 -0.047 0.000 2.404 72 F HA 0.406 4.930 4.527 -0.004 0.000 0.345 72 F C 0.734 176.464 175.800 -0.117 0.000 1.110 72 F CA -0.543 57.422 58.000 -0.058 0.000 1.130 72 F CB 0.920 39.898 39.000 -0.036 0.000 1.129 72 F HN 0.224 nan 8.300 nan 0.000 0.500 73 I N 4.873 125.471 120.570 0.047 0.000 2.378 73 I HA 0.394 4.561 4.170 -0.004 0.000 0.291 73 I C -0.553 175.544 176.117 -0.032 0.000 0.992 73 I CA -0.359 60.906 61.300 -0.058 0.000 1.154 73 I CB 1.317 39.210 38.000 -0.179 0.000 1.315 73 I HN 0.393 nan 8.210 nan 0.000 0.448 74 I N 5.697 126.274 120.570 0.011 0.000 2.433 74 I HA 0.342 4.509 4.170 -0.004 0.000 0.292 74 I C 0.117 176.331 176.117 0.162 0.000 1.001 74 I CA -0.757 60.557 61.300 0.024 0.000 1.119 74 I CB 1.415 39.404 38.000 -0.018 0.000 1.289 74 I HN 0.633 nan 8.210 nan 0.000 0.438 75 H N 3.715 122.956 119.070 0.285 0.000 2.530 75 H HA 0.702 5.255 4.556 -0.004 0.000 0.342 75 H C -0.184 175.452 175.328 0.515 0.000 1.312 75 H CA -0.707 55.568 56.048 0.377 0.000 1.376 75 H CB 1.475 31.277 29.762 0.066 0.000 1.692 75 H HN 0.637 nan 8.280 nan 0.000 0.622 76 G N -0.324 108.890 108.800 0.691 0.000 3.039 76 G HA2 0.263 4.221 3.960 -0.004 0.000 0.159 76 G HA3 0.263 4.221 3.960 -0.004 0.000 0.159 76 G C -1.021 174.152 174.900 0.455 0.000 1.284 76 G CA -0.825 44.638 45.100 0.605 0.000 0.996 76 G HN 0.505 nan 8.290 nan 0.000 0.592 77 F N 0.831 120.937 119.950 0.260 0.000 2.607 77 F HA 0.214 4.738 4.527 -0.004 0.000 0.374 77 F C 1.744 177.552 175.800 0.013 0.000 1.104 77 F CA 0.168 58.246 58.000 0.130 0.000 1.296 77 F CB 0.005 39.151 39.000 0.243 0.000 1.085 77 F HN 0.439 nan 8.300 nan 0.000 0.584 78 I N 0.034 120.150 120.570 -0.758 0.000 4.088 78 I HA -0.468 3.700 4.170 -0.004 0.000 0.114 78 I C 0.716 176.595 176.117 -0.397 0.000 0.462 78 I CA 1.366 62.285 61.300 -0.635 0.000 1.211 78 I CB -1.269 36.352 38.000 -0.632 0.000 1.072 78 I HN 0.524 nan 8.210 nan 0.000 0.190 79 D N 2.897 123.093 120.400 -0.340 0.000 2.372 79 D HA 0.359 4.997 4.640 -0.004 0.000 0.243 79 D C 0.364 176.077 176.300 -0.978 0.000 1.297 79 D CA 0.267 53.990 54.000 -0.462 0.000 0.958 79 D CB 0.521 41.140 40.800 -0.300 0.000 1.114 79 D HN 0.439 nan 8.370 nan 0.000 0.496 80 K N -2.297 117.569 120.400 -0.890 0.000 2.395 80 K HA 0.616 4.933 4.320 -0.004 0.000 0.247 80 K C 0.846 177.075 176.600 -0.618 0.000 0.973 80 K CA -1.096 54.739 56.287 -0.754 0.000 0.828 80 K CB 1.457 33.736 32.500 -0.368 0.000 1.272 80 K HN 0.235 nan 8.250 nan 0.000 0.439 81 G N 0.804 109.448 108.800 -0.259 0.000 2.625 81 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.214 81 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.214 81 G C 0.406 175.140 174.900 -0.277 0.000 1.132 81 G CA 0.400 45.396 45.100 -0.173 0.000 0.782 81 G HN 0.727 nan 8.290 nan 0.000 0.538 82 E N -0.125 119.923 120.200 -0.254 0.000 2.489 82 E HA 0.156 4.503 4.350 -0.004 0.000 0.193 82 E C 0.719 177.230 176.600 -0.148 0.000 1.057 82 E CA -0.233 56.067 56.400 -0.166 0.000 0.866 82 E CB 0.304 29.949 29.700 -0.093 0.000 0.916 82 E HN 0.325 nan 8.360 nan 0.000 0.500 83 E N 0.516 120.572 120.200 -0.240 0.000 2.398 83 E HA 0.029 4.376 4.350 -0.004 0.000 0.263 83 E C 0.169 176.636 176.600 -0.222 0.000 1.046 83 E CA 0.094 56.391 56.400 -0.172 0.000 0.908 83 E CB 0.565 30.145 29.700 -0.200 0.000 0.963 83 E HN 0.018 nan 8.360 nan 0.000 0.431 84 N N 3.043 121.711 118.700 -0.053 0.000 2.364 84 N HA -0.111 4.626 4.740 -0.004 0.000 0.183 84 N C 1.096 176.564 175.510 -0.071 0.000 1.022 84 N CA 1.266 54.294 53.050 -0.035 0.000 0.883 84 N CB -0.245 38.281 38.487 0.064 0.000 0.965 84 N HN 0.680 nan 8.380 nan 0.000 0.438 85 W N 0.472 121.646 121.300 -0.211 0.000 2.519 85 W HA 0.069 4.727 4.660 -0.004 0.000 0.266 85 W C 0.444 176.765 176.519 -0.329 0.000 1.253 85 W CA 0.134 57.280 57.345 -0.333 0.000 1.274 85 W CB -0.612 28.399 29.460 -0.748 0.000 1.114 85 W HN 0.029 nan 8.180 nan 0.000 0.596 86 L N 2.261 122.963 121.223 -0.869 0.000 2.068 86 L HA 0.017 4.354 4.340 -0.004 0.000 0.204 86 L C 3.151 179.768 176.870 -0.421 0.000 1.076 86 L CA 2.414 56.765 54.840 -0.815 0.000 0.753 86 L CB -1.493 40.034 42.059 -0.885 0.000 0.910 86 L HN -0.010 nan 8.230 nan 0.000 0.439 87 A N -0.153 122.449 122.820 -0.363 0.000 1.978 87 A HA -0.216 4.101 4.320 -0.004 0.000 0.220 87 A C 2.027 179.412 177.584 -0.332 0.000 1.170 87 A CA 2.133 53.915 52.037 -0.426 0.000 0.636 87 A CB -0.726 18.075 19.000 -0.331 0.000 0.810 87 A HN 0.491 nan 8.150 nan 0.000 0.448 88 N N -0.806 117.781 118.700 -0.187 0.000 2.446 88 N HA 0.033 4.770 4.740 -0.004 0.000 0.179 88 N C 1.301 176.751 175.510 -0.100 0.000 1.054 88 N CA 0.796 53.782 53.050 -0.106 0.000 0.905 88 N CB 0.021 38.503 38.487 -0.008 0.000 0.973 88 N HN 0.232 nan 8.380 nan 0.000 0.448 89 V N -0.149 119.703 119.914 -0.102 0.000 2.307 89 V HA -0.256 3.862 4.120 -0.004 0.000 0.245 89 V C 2.146 178.084 176.094 -0.260 0.000 1.045 89 V CA 1.241 63.489 62.300 -0.087 0.000 1.024 89 V CB -0.490 31.311 31.823 -0.036 0.000 0.651 89 V HN 0.435 nan 8.190 nan 0.000 0.449 90 c N 0.222 118.586 118.600 -0.393 0.000 2.413 90 c HA -0.166 4.401 4.570 -0.004 0.000 0.277 90 c C 2.835 176.360 174.090 -0.941 0.000 1.228 90 c CA 1.302 57.191 56.329 -0.733 0.000 1.731 90 c CB -0.991 41.109 42.510 -0.683 0.000 2.042 90 c HN 0.562 nan 8.230 nan 0.000 0.468 91 K N 1.299 121.406 120.400 -0.489 0.000 2.160 91 K HA -0.192 4.126 4.320 -0.004 0.000 0.206 91 K C 1.459 177.962 176.600 -0.162 0.000 1.047 91 K CA 1.822 57.992 56.287 -0.197 0.000 0.930 91 K CB -0.599 31.860 32.500 -0.068 0.000 0.720 91 K HN 0.421 nan 8.250 nan 0.000 0.450 92 N N 0.792 119.377 118.700 -0.193 0.000 2.251 92 N HA 0.020 4.758 4.740 -0.004 0.000 0.181 92 N C 1.954 177.365 175.510 -0.166 0.000 1.019 92 N CA 0.661 53.644 53.050 -0.113 0.000 0.862 92 N CB -0.185 38.261 38.487 -0.067 0.000 0.992 92 N HN 0.137 nan 8.380 nan 0.000 0.429 93 L N -0.176 120.858 121.223 -0.315 0.000 2.043 93 L HA -0.177 4.161 4.340 -0.004 0.000 0.212 93 L C 1.634 178.424 176.870 -0.134 0.000 1.075 93 L CA 1.062 55.723 54.840 -0.299 0.000 0.752 93 L CB -0.519 41.314 42.059 -0.377 0.000 0.891 93 L HN 0.100 nan 8.230 nan 0.000 0.432 94 F N 0.253 120.193 119.950 -0.017 0.000 2.408 94 F HA -0.177 4.348 4.527 -0.004 0.000 0.300 94 F C 2.291 178.100 175.800 0.016 0.000 1.090 94 F CA 0.857 58.859 58.000 0.002 0.000 1.427 94 F CB -0.899 38.101 39.000 0.001 0.000 1.070 94 F HN 0.022 nan 8.300 nan 0.000 0.549 95 K N -0.070 120.422 120.400 0.153 0.000 2.288 95 K HA -0.007 4.310 4.320 -0.004 0.000 0.201 95 K C 1.557 178.223 176.600 0.109 0.000 1.048 95 K CA 1.301 57.657 56.287 0.116 0.000 0.956 95 K CB 0.035 32.586 32.500 0.085 0.000 0.746 95 K HN 0.334 nan 8.250 nan 0.000 0.461 96 V N -1.964 118.015 119.914 0.108 0.000 3.432 96 V HA 0.204 4.321 4.120 -0.004 0.000 0.298 96 V C -0.299 175.876 176.094 0.134 0.000 1.464 96 V CA -0.398 61.979 62.300 0.127 0.000 1.046 96 V CB -0.377 31.543 31.823 0.163 0.000 0.887 96 V HN 0.234 nan 8.190 nan 0.000 0.441 97 E N -0.727 119.556 120.200 0.138 0.000 2.427 97 E HA 0.452 4.799 4.350 -0.004 0.000 0.279 97 E C -1.283 175.418 176.600 0.168 0.000 1.120 97 E CA -0.672 55.812 56.400 0.140 0.000 0.869 97 E CB 1.220 31.003 29.700 0.139 0.000 1.393 97 E HN -0.021 nan 8.360 nan 0.000 0.443 98 S N 0.611 116.386 115.700 0.125 0.000 2.438 98 S HA 0.561 5.029 4.470 -0.004 0.000 0.316 98 S C -1.151 173.508 174.600 0.098 0.000 1.084 98 S CA -0.490 57.769 58.200 0.098 0.000 1.107 98 S CB 0.922 64.148 63.200 0.044 0.000 0.981 98 S HN 0.496 nan 8.310 nan 0.000 0.466 99 V N 5.528 125.528 119.914 0.143 0.000 3.012 99 V HA 0.558 4.676 4.120 -0.004 0.000 0.307 99 V C -1.636 174.511 176.094 0.089 0.000 1.166 99 V CA -0.977 61.389 62.300 0.110 0.000 0.974 99 V CB 2.404 34.315 31.823 0.146 0.000 1.040 99 V HN 0.881 nan 8.190 nan 0.000 0.428 100 N N 3.414 122.082 118.700 -0.054 0.000 2.426 100 N HA 0.318 5.056 4.740 -0.004 0.000 0.257 100 N C -0.871 174.626 175.510 -0.022 0.000 1.002 100 N CA -0.054 52.939 53.050 -0.096 0.000 0.942 100 N CB 1.348 39.591 38.487 -0.407 0.000 1.112 100 N HN 0.685 nan 8.380 nan 0.000 0.499 101 c N 5.202 123.864 118.600 0.103 0.000 2.239 101 c HA 0.506 5.073 4.570 -0.004 0.000 0.323 101 c C 0.162 174.272 174.090 0.034 0.000 1.205 101 c CA -0.719 55.638 56.329 0.046 0.000 1.584 101 c CB -1.471 41.096 42.510 0.096 0.000 2.201 101 c HN 0.591 nan 8.230 nan 0.000 0.475 102 I N 6.146 126.625 120.570 -0.152 0.000 2.328 102 I HA 0.250 4.418 4.170 -0.004 0.000 0.287 102 I C 0.132 176.248 176.117 -0.001 0.000 1.012 102 I CA -0.117 61.111 61.300 -0.120 0.000 1.195 102 I CB 0.778 38.503 38.000 -0.458 0.000 1.350 102 I HN 0.537 nan 8.210 nan 0.000 0.464 103 C N 6.697 126.016 119.300 0.032 0.000 2.482 103 C HA 0.263 4.720 4.460 -0.004 0.000 0.378 103 C C 0.673 175.648 174.990 -0.025 0.000 1.284 103 C CA -0.600 58.400 59.018 -0.030 0.000 1.826 103 C CB -0.051 27.652 27.740 -0.062 0.000 2.473 103 C HN 0.415 nan 8.230 nan 0.000 0.562 104 V N 4.411 124.326 119.914 0.002 0.000 2.385 104 V HA 0.186 4.304 4.120 -0.004 0.000 0.269 104 V C 0.072 176.145 176.094 -0.035 0.000 1.043 104 V CA 0.096 62.359 62.300 -0.062 0.000 0.906 104 V CB 1.250 33.070 31.823 -0.004 0.000 0.995 104 V HN 0.834 nan 8.190 nan 0.000 0.467 105 D N 5.801 126.146 120.400 -0.092 0.000 2.232 105 D HA 0.349 4.987 4.640 -0.004 0.000 0.242 105 D C 0.111 176.468 176.300 0.094 0.000 1.093 105 D CA -0.576 53.441 54.000 0.030 0.000 0.845 105 D CB 0.815 41.548 40.800 -0.112 0.000 1.124 105 D HN 0.616 nan 8.370 nan 0.000 0.467 106 W N 5.431 126.743 121.300 0.020 0.000 1.641 106 W HA 0.198 4.856 4.660 -0.004 0.000 0.294 106 W C 0.537 177.097 176.519 0.067 0.000 0.886 106 W CA -0.562 56.756 57.345 -0.045 0.000 2.194 106 W CB -1.028 28.351 29.460 -0.136 0.000 1.139 106 W HN 0.459 nan 8.180 nan 0.000 0.502 107 K N 0.640 120.975 120.400 -0.107 0.000 2.211 107 K HA -0.077 4.241 4.320 -0.004 0.000 0.204 107 K C 1.905 178.427 176.600 -0.130 0.000 1.047 107 K CA 1.997 58.135 56.287 -0.248 0.000 0.935 107 K CB -0.787 31.556 32.500 -0.262 0.000 0.728 107 K HN 0.113 nan 8.250 nan 0.000 0.452 108 G N 0.964 109.738 108.800 -0.043 0.000 2.448 108 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.219 108 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.219 108 G C 1.398 176.312 174.900 0.024 0.000 1.127 108 G CA 0.673 45.760 45.100 -0.021 0.000 0.766 108 G HN 0.510 nan 8.290 nan 0.000 0.552 109 G N -0.094 108.776 108.800 0.116 0.000 3.126 109 G HA2 0.214 4.172 3.960 -0.004 0.000 0.224 109 G HA3 0.214 4.172 3.960 -0.004 0.000 0.224 109 G C 1.679 176.725 174.900 0.243 0.000 1.142 109 G CA 1.070 46.305 45.100 0.225 0.000 0.759 109 G HN 0.535 nan 8.290 nan 0.000 0.550 110 S N -0.421 115.213 115.700 -0.110 0.000 2.497 110 S HA 0.232 4.700 4.470 -0.004 0.000 0.218 110 S C 1.180 175.639 174.600 -0.235 0.000 1.023 110 S CA -0.393 57.595 58.200 -0.353 0.000 0.913 110 S CB 0.329 62.897 63.200 -1.053 0.000 0.800 110 S HN 0.099 nan 8.310 nan 0.000 0.505 111 R N 1.805 122.184 120.500 -0.202 0.000 3.171 111 R HA 0.583 4.921 4.340 -0.004 0.000 0.241 111 R C -0.365 175.901 176.300 -0.056 0.000 1.421 111 R CA 0.137 56.124 56.100 -0.189 0.000 1.444 111 R CB 0.314 30.505 30.300 -0.181 0.000 1.247 111 R HN 0.358 nan 8.270 nan 0.000 0.636 112 T N -1.104 113.476 114.554 0.044 0.000 2.661 112 T HA 0.425 4.772 4.350 -0.004 0.000 0.305 112 T C -0.481 174.361 174.700 0.237 0.000 1.441 112 T CA -0.346 61.821 62.100 0.112 0.000 0.999 112 T CB 0.783 69.710 68.868 0.098 0.000 1.650 112 T HN 0.464 nan 8.240 nan 0.000 0.489 113 G N 0.695 109.615 108.800 0.201 0.000 2.391 113 G HA2 0.198 4.156 3.960 -0.004 0.000 0.234 113 G HA3 0.198 4.156 3.960 -0.004 0.000 0.234 113 G C 0.385 175.447 174.900 0.270 0.000 1.284 113 G CA 0.325 45.566 45.100 0.236 0.000 0.873 113 G HN 0.728 nan 8.290 nan 0.000 0.549 114 Y N 1.766 122.120 120.300 0.091 0.000 2.081 114 Y HA -0.265 4.283 4.550 -0.004 0.000 0.280 114 Y C 3.086 178.949 175.900 -0.062 0.000 1.163 114 Y CA 2.814 60.775 58.100 -0.232 0.000 1.135 114 Y CB -0.386 37.791 38.460 -0.473 0.000 0.970 114 Y HN 0.545 nan 8.280 nan 0.000 0.498 115 T N -0.192 114.409 114.554 0.078 0.000 2.778 115 T HA -0.303 4.045 4.350 -0.004 0.000 0.269 115 T C 1.638 176.311 174.700 -0.046 0.000 1.050 115 T CA 1.720 63.826 62.100 0.010 0.000 1.137 115 T CB -0.319 68.593 68.868 0.074 0.000 0.860 115 T HN 0.352 nan 8.240 nan 0.000 0.468 116 Q N 1.070 120.872 119.800 0.004 0.000 2.123 116 Q HA 0.284 4.622 4.340 -0.004 0.000 0.196 116 Q C 2.404 178.421 176.000 0.028 0.000 0.958 116 Q CA 1.276 57.092 55.803 0.021 0.000 0.841 116 Q CB -0.685 28.087 28.738 0.057 0.000 0.915 116 Q HN 0.470 nan 8.270 nan 0.000 0.455 117 A N -0.204 122.654 122.820 0.063 0.000 1.978 117 A HA -0.199 4.119 4.320 -0.004 0.000 0.220 117 A C 2.202 179.822 177.584 0.060 0.000 1.170 117 A CA 1.901 54.051 52.037 0.189 0.000 0.636 117 A CB -0.737 18.477 19.000 0.357 0.000 0.810 117 A HN 0.460 nan 8.150 nan 0.000 0.448 118 S N -0.247 115.342 115.700 -0.185 0.000 2.399 118 S HA -0.160 4.308 4.470 -0.004 0.000 0.231 118 S C 1.957 176.571 174.600 0.023 0.000 1.022 118 S CA 1.287 59.445 58.200 -0.070 0.000 0.983 118 S CB -0.225 62.842 63.200 -0.220 0.000 0.803 118 S HN 0.631 nan 8.310 nan 0.000 0.480 119 Q N 1.176 120.962 119.800 -0.023 0.000 2.163 119 Q HA 0.149 4.487 4.340 -0.004 0.000 0.198 119 Q C 1.543 177.506 176.000 -0.062 0.000 0.954 119 Q CA 0.599 56.392 55.803 -0.016 0.000 0.851 119 Q CB -0.499 28.225 28.738 -0.024 0.000 0.928 119 Q HN 0.445 nan 8.270 nan 0.000 0.459 120 N N 1.097 119.762 118.700 -0.059 0.000 2.364 120 N HA -0.101 4.637 4.740 -0.004 0.000 0.183 120 N C 1.647 176.995 175.510 -0.270 0.000 1.022 120 N CA 0.386 53.365 53.050 -0.118 0.000 0.883 120 N CB -0.169 38.347 38.487 0.049 0.000 0.965 120 N HN 0.167 nan 8.380 nan 0.000 0.438 121 I N 1.824 122.216 120.570 -0.295 0.000 2.181 121 I HA -0.316 3.851 4.170 -0.004 0.000 0.247 121 I C 2.083 178.046 176.117 -0.256 0.000 1.081 121 I CA 1.293 62.358 61.300 -0.392 0.000 1.340 121 I CB -0.611 37.308 38.000 -0.136 0.000 1.036 121 I HN 0.228 nan 8.210 nan 0.000 0.417 122 R N -0.038 120.385 120.500 -0.128 0.000 2.081 122 R HA -0.145 4.192 4.340 -0.004 0.000 0.235 122 R C 2.127 178.394 176.300 -0.056 0.000 1.131 122 R CA 1.179 57.262 56.100 -0.028 0.000 0.960 122 R CB -0.371 29.929 30.300 -0.000 0.000 0.856 122 R HN 0.309 nan 8.270 nan 0.000 0.436 123 I N 0.814 121.222 120.570 -0.270 0.000 2.252 123 I HA -0.175 3.992 4.170 -0.004 0.000 0.245 123 I C 2.510 178.509 176.117 -0.197 0.000 1.102 123 I CA 1.096 62.207 61.300 -0.315 0.000 1.385 123 I CB -0.912 36.818 38.000 -0.449 0.000 1.064 123 I HN -0.077 nan 8.210 nan 0.000 0.414 124 V N 1.255 120.996 119.914 -0.288 0.000 2.358 124 V HA -0.162 3.956 4.120 -0.004 0.000 0.246 124 V C 2.680 178.663 176.094 -0.185 0.000 1.047 124 V CA 1.991 64.097 62.300 -0.323 0.000 1.035 124 V CB -1.394 30.010 31.823 -0.699 0.000 0.658 124 V HN 0.495 nan 8.190 nan 0.000 0.452 125 G N -0.504 108.208 108.800 -0.147 0.000 2.408 125 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.217 125 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.217 125 G C 1.752 176.664 174.900 0.021 0.000 1.150 125 G CA 0.954 46.019 45.100 -0.059 0.000 0.776 125 G HN 0.592 nan 8.290 nan 0.000 0.542 126 A N 0.703 123.563 122.820 0.066 0.000 1.902 126 A HA 0.007 4.325 4.320 -0.004 0.000 0.217 126 A C 2.154 179.829 177.584 0.152 0.000 1.181 126 A CA 2.124 54.243 52.037 0.138 0.000 0.623 126 A CB -0.350 18.802 19.000 0.253 0.000 0.818 126 A HN 0.376 nan 8.150 nan 0.000 0.443 127 E N -0.430 119.841 120.200 0.119 0.000 2.072 127 E HA -0.089 4.259 4.350 -0.004 0.000 0.191 127 E C 1.860 178.687 176.600 0.378 0.000 0.985 127 E CA 1.273 57.804 56.400 0.218 0.000 0.801 127 E CB -0.182 29.589 29.700 0.119 0.000 0.750 127 E HN 0.268 nan 8.360 nan 0.000 0.452 128 V N 0.613 120.668 119.914 0.236 0.000 2.515 128 V HA -0.220 3.898 4.120 -0.004 0.000 0.250 128 V C 2.205 178.296 176.094 -0.004 0.000 1.058 128 V CA 1.601 63.942 62.300 0.068 0.000 1.064 128 V CB -0.725 31.009 31.823 -0.149 0.000 0.675 128 V HN 0.400 nan 8.190 nan 0.000 0.461 129 A N -0.607 122.256 122.820 0.071 0.000 1.855 129 A HA -0.265 4.052 4.320 -0.004 0.000 0.215 129 A C 2.167 179.852 177.584 0.168 0.000 1.191 129 A CA 1.996 54.085 52.037 0.085 0.000 0.613 129 A CB -0.904 18.158 19.000 0.103 0.000 0.829 129 A HN 0.581 nan 8.150 nan 0.000 0.442 130 Y N -1.020 119.347 120.300 0.112 0.000 2.151 130 Y HA -0.282 4.265 4.550 -0.004 0.000 0.284 130 Y C 2.032 178.052 175.900 0.200 0.000 1.166 130 Y CA 2.278 60.461 58.100 0.138 0.000 1.163 130 Y CB -0.404 38.128 38.460 0.120 0.000 0.974 130 Y HN 0.347 nan 8.280 nan 0.000 0.511 131 F N -0.632 119.381 119.950 0.105 0.000 2.186 131 F HA -0.135 4.390 4.527 -0.004 0.000 0.299 131 F C 2.139 177.986 175.800 0.078 0.000 1.090 131 F CA 1.316 59.321 58.000 0.009 0.000 1.307 131 F CB -0.779 38.047 39.000 -0.290 0.000 1.019 131 F HN -0.110 nan 8.300 nan 0.000 0.489 132 V N 0.199 120.308 119.914 0.326 0.000 2.515 132 V HA -0.242 3.875 4.120 -0.004 0.000 0.250 132 V C 2.137 178.348 176.094 0.196 0.000 1.058 132 V CA 2.020 64.487 62.300 0.279 0.000 1.064 132 V CB -0.552 31.346 31.823 0.126 0.000 0.675 132 V HN 0.318 nan 8.190 nan 0.000 0.461 133 E N -0.371 119.896 120.200 0.110 0.000 2.028 133 E HA -0.227 4.121 4.350 -0.004 0.000 0.191 133 E C 2.045 178.641 176.600 -0.006 0.000 0.988 133 E CA 1.532 57.951 56.400 0.032 0.000 0.799 133 E CB -0.266 29.418 29.700 -0.027 0.000 0.755 133 E HN 0.613 nan 8.360 nan 0.000 0.447 134 F N 1.520 121.363 119.950 -0.178 0.000 2.269 134 F HA -0.134 4.390 4.527 -0.004 0.000 0.301 134 F C 1.751 177.547 175.800 -0.006 0.000 1.082 134 F CA 1.042 58.926 58.000 -0.192 0.000 1.360 134 F CB 0.028 38.804 39.000 -0.373 0.000 1.041 134 F HN -0.086 nan 8.300 nan 0.000 0.512 135 L N -0.115 121.058 121.223 -0.083 0.000 2.156 135 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 135 L C 2.602 179.516 176.870 0.074 0.000 1.095 135 L CA 1.404 56.235 54.840 -0.015 0.000 0.770 135 L CB -0.722 41.456 42.059 0.199 0.000 0.914 135 L HN 0.269 nan 8.230 nan 0.000 0.439 136 Q N -0.415 119.424 119.800 0.065 0.000 2.083 136 Q HA -0.143 4.195 4.340 -0.004 0.000 0.198 136 Q C 2.265 178.235 176.000 -0.049 0.000 0.969 136 Q CA 1.711 57.549 55.803 0.058 0.000 0.838 136 Q CB 0.192 28.968 28.738 0.063 0.000 0.900 136 Q HN 0.425 nan 8.270 nan 0.000 0.436 137 S N 0.543 116.159 115.700 -0.141 0.000 2.345 137 S HA -0.071 4.396 4.470 -0.004 0.000 0.219 137 S C 1.969 176.397 174.600 -0.287 0.000 1.031 137 S CA 1.040 59.135 58.200 -0.175 0.000 0.984 137 S CB -0.283 62.820 63.200 -0.162 0.000 0.874 137 S HN 0.545 nan 8.310 nan 0.000 0.451 138 A N 0.409 122.900 122.820 -0.548 0.000 1.898 138 A HA 0.193 4.511 4.320 -0.004 0.000 0.214 138 A C 1.293 178.432 177.584 -0.741 0.000 1.183 138 A CA 0.972 52.534 52.037 -0.792 0.000 0.622 138 A CB -0.402 17.737 19.000 -1.434 0.000 0.824 138 A HN 0.505 nan 8.150 nan 0.000 0.444 139 F N -0.911 118.878 119.950 -0.268 0.000 2.683 139 F HA 0.406 4.931 4.527 -0.004 0.000 0.306 139 F C 1.511 177.317 175.800 0.009 0.000 1.102 139 F CA 0.097 58.034 58.000 -0.104 0.000 1.244 139 F CB 0.266 39.207 39.000 -0.100 0.000 1.029 139 F HN 0.274 nan 8.300 nan 0.000 0.545 140 G N 0.967 109.831 108.800 0.106 0.000 2.341 140 G HA2 -0.373 3.584 3.960 -0.004 0.000 0.292 140 G HA3 -0.373 3.584 3.960 -0.004 0.000 0.292 140 G C -0.314 174.701 174.900 0.191 0.000 1.021 140 G CA 0.022 45.185 45.100 0.106 0.000 0.905 140 G HN 0.461 nan 8.290 nan 0.000 0.508 141 Y N 1.164 121.524 120.300 0.099 0.000 2.367 141 Y HA 0.591 5.139 4.550 -0.004 0.000 0.342 141 Y C 0.624 176.590 175.900 0.109 0.000 0.979 141 Y CA -0.513 57.665 58.100 0.130 0.000 1.161 141 Y CB 1.227 39.805 38.460 0.196 0.000 1.155 141 Y HN 0.231 nan 8.280 nan 0.000 0.503 142 S N 8.188 123.764 115.700 -0.206 0.000 2.548 142 S HA 0.189 4.656 4.470 -0.004 0.000 0.277 142 S C -1.346 173.184 174.600 -0.116 0.000 1.315 142 S CA -1.428 56.705 58.200 -0.112 0.000 1.050 142 S CB 0.762 63.898 63.200 -0.107 0.000 0.918 142 S HN 0.676 nan 8.310 nan 0.000 0.497 143 P HA -0.117 nan 4.420 nan 0.000 0.218 143 P C 1.161 178.484 177.300 0.039 0.000 1.146 143 P CA 1.153 64.295 63.100 0.069 0.000 0.820 143 P CB -0.174 31.571 31.700 0.076 0.000 0.778 144 S N -0.218 115.477 115.700 -0.008 0.000 2.440 144 S HA -0.139 4.329 4.470 -0.004 0.000 0.238 144 S C 1.470 176.062 174.600 -0.013 0.000 1.010 144 S CA 1.370 59.569 58.200 -0.002 0.000 0.972 144 S CB -1.033 62.153 63.200 -0.023 0.000 0.774 144 S HN 0.406 nan 8.310 nan 0.000 0.501 145 N N 0.313 118.961 118.700 -0.087 0.000 2.398 145 N HA 0.106 4.844 4.740 -0.004 0.000 0.188 145 N C -0.371 175.219 175.510 0.134 0.000 1.122 145 N CA 0.066 53.078 53.050 -0.063 0.000 0.866 145 N CB 0.355 38.627 38.487 -0.358 0.000 0.970 145 N HN 0.118 nan 8.380 nan 0.000 0.462 146 V N 0.760 120.796 119.914 0.202 0.000 2.481 146 V HA 0.141 4.259 4.120 -0.004 0.000 0.286 146 V C -0.327 175.962 176.094 0.325 0.000 1.042 146 V CA -0.633 61.875 62.300 0.346 0.000 0.928 146 V CB 1.250 33.298 31.823 0.375 0.000 0.986 146 V HN 0.300 nan 8.190 nan 0.000 0.462 147 H N 3.372 122.593 119.070 0.252 0.000 2.609 147 H HA 0.632 5.186 4.556 -0.004 0.000 0.344 147 H C -1.646 173.811 175.328 0.214 0.000 1.040 147 H CA -0.751 55.409 56.048 0.186 0.000 1.216 147 H CB 2.014 31.872 29.762 0.160 0.000 1.529 147 H HN 0.452 nan 8.280 nan 0.000 0.519 148 V N 7.935 127.966 119.914 0.195 0.000 2.313 148 V HA 0.209 4.326 4.120 -0.004 0.000 0.278 148 V C 0.216 176.235 176.094 -0.124 0.000 1.017 148 V CA -0.500 61.821 62.300 0.035 0.000 0.823 148 V CB 0.832 32.645 31.823 -0.016 0.000 1.010 148 V HN 0.615 nan 8.190 nan 0.000 0.443 149 I N 4.599 125.008 120.570 -0.268 0.000 2.312 149 I HA 0.582 4.749 4.170 -0.004 0.000 0.291 149 I C 0.870 176.907 176.117 -0.133 0.000 1.031 149 I CA 0.221 61.330 61.300 -0.318 0.000 1.293 149 I CB 1.179 38.899 38.000 -0.467 0.000 1.403 149 I HN 0.673 nan 8.210 nan 0.000 0.484 150 G N 5.043 113.783 108.800 -0.101 0.000 2.626 150 G HA2 0.241 4.198 3.960 -0.004 0.000 0.304 150 G HA3 0.241 4.198 3.960 -0.004 0.000 0.304 150 G C -1.164 173.736 174.900 0.001 0.000 1.385 150 G CA -0.402 44.686 45.100 -0.019 0.000 0.957 150 G HN 0.654 nan 8.290 nan 0.000 0.504 151 H N 2.961 122.050 119.070 0.031 0.000 2.690 151 H HA 0.403 4.956 4.556 -0.004 0.000 0.314 151 H C 0.998 176.298 175.328 -0.047 0.000 1.069 151 H CA 0.872 56.888 56.048 -0.054 0.000 1.436 151 H CB 1.303 31.041 29.762 -0.041 0.000 1.462 151 H HN 0.692 nan 8.280 nan 0.000 0.511 152 S N 2.920 118.279 115.700 -0.569 0.000 4.150 152 S HA -0.345 4.123 4.470 -0.004 0.000 0.551 152 S C 1.596 176.094 174.600 -0.169 0.000 1.874 152 S CA 1.433 59.415 58.200 -0.363 0.000 4.241 152 S CB -1.118 61.809 63.200 -0.455 0.000 0.292 152 S HN 0.623 nan 8.310 nan 0.000 0.469 153 L N 2.714 123.985 121.223 0.080 0.000 2.131 153 L HA 0.133 4.470 4.340 -0.004 0.000 0.210 153 L C 2.571 179.460 176.870 0.033 0.000 1.092 153 L CA 2.595 57.498 54.840 0.105 0.000 0.759 153 L CB -1.357 40.922 42.059 0.366 0.000 0.903 153 L HN 0.709 nan 8.230 nan 0.000 0.435 154 G N -1.539 107.344 108.800 0.139 0.000 2.479 154 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.220 154 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.220 154 G C 1.623 176.460 174.900 -0.105 0.000 1.115 154 G CA 0.747 45.875 45.100 0.047 0.000 0.757 154 G HN 0.546 nan 8.290 nan 0.000 0.560 155 A N 0.187 122.867 122.820 -0.233 0.000 1.930 155 A HA -0.020 4.297 4.320 -0.004 0.000 0.217 155 A C 2.139 179.524 177.584 -0.332 0.000 1.175 155 A CA 1.441 53.279 52.037 -0.331 0.000 0.627 155 A CB -0.510 18.184 19.000 -0.509 0.000 0.815 155 A HN 0.416 nan 8.150 nan 0.000 0.443 156 H N -0.484 118.433 119.070 -0.255 0.000 2.470 156 H HA 0.155 4.708 4.556 -0.004 0.000 0.289 156 H C 2.458 177.702 175.328 -0.140 0.000 1.033 156 H CA 0.957 56.859 56.048 -0.243 0.000 1.331 156 H CB -0.421 29.026 29.762 -0.524 0.000 1.414 156 H HN 0.524 nan 8.280 nan 0.000 0.545 157 A N 1.247 124.015 122.820 -0.087 0.000 1.902 157 A HA -0.071 4.247 4.320 -0.004 0.000 0.217 157 A C 2.689 180.210 177.584 -0.104 0.000 1.181 157 A CA 1.642 53.588 52.037 -0.151 0.000 0.623 157 A CB -0.782 18.035 19.000 -0.304 0.000 0.818 157 A HN 0.402 nan 8.150 nan 0.000 0.443 158 A N -0.437 122.320 122.820 -0.104 0.000 1.933 158 A HA 0.091 4.408 4.320 -0.004 0.000 0.218 158 A C 2.395 179.954 177.584 -0.040 0.000 1.175 158 A CA 1.939 53.926 52.037 -0.083 0.000 0.628 158 A CB -1.391 17.555 19.000 -0.089 0.000 0.814 158 A HN 0.774 nan 8.150 nan 0.000 0.444 159 G N -0.896 107.893 108.800 -0.018 0.000 2.432 159 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.219 159 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.219 159 G C 1.480 176.412 174.900 0.053 0.000 1.135 159 G CA 0.964 46.080 45.100 0.027 0.000 0.767 159 G HN 0.481 nan 8.290 nan 0.000 0.550 160 E N 0.685 120.920 120.200 0.057 0.000 2.072 160 E HA -0.021 4.327 4.350 -0.004 0.000 0.190 160 E C 2.997 179.628 176.600 0.051 0.000 0.982 160 E CA 0.874 57.325 56.400 0.083 0.000 0.803 160 E CB -0.368 29.382 29.700 0.084 0.000 0.755 160 E HN 0.302 nan 8.360 nan 0.000 0.453 161 A N 0.991 123.814 122.820 0.006 0.000 1.873 161 A HA -0.184 4.134 4.320 -0.004 0.000 0.218 161 A C 2.478 180.066 177.584 0.007 0.000 1.193 161 A CA 2.368 54.395 52.037 -0.016 0.000 0.629 161 A CB -1.267 17.680 19.000 -0.087 0.000 0.826 161 A HN 0.368 nan 8.150 nan 0.000 0.447 162 G N -1.215 107.592 108.800 0.012 0.000 2.418 162 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.217 162 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.217 162 G C 1.729 176.658 174.900 0.048 0.000 1.158 162 G CA 0.987 46.107 45.100 0.033 0.000 0.771 162 G HN 0.546 nan 8.290 nan 0.000 0.545 163 R N 0.294 120.828 120.500 0.057 0.000 2.091 163 R HA -0.053 4.284 4.340 -0.004 0.000 0.238 163 R C 2.729 179.070 176.300 0.067 0.000 1.136 163 R CA 1.361 57.502 56.100 0.069 0.000 0.959 163 R CB -0.175 30.180 30.300 0.093 0.000 0.856 163 R HN 0.290 nan 8.270 nan 0.000 0.437 164 R N -0.818 119.722 120.500 0.066 0.000 2.153 164 R HA -0.031 4.306 4.340 -0.004 0.000 0.218 164 R C 1.703 178.037 176.300 0.057 0.000 1.072 164 R CA 1.564 57.702 56.100 0.063 0.000 0.990 164 R CB 0.020 30.360 30.300 0.067 0.000 0.889 164 R HN 0.320 nan 8.270 nan 0.000 0.452 165 T N -0.882 113.704 114.554 0.053 0.000 3.235 165 T HA 0.005 4.353 4.350 -0.004 0.000 0.251 165 T C 0.006 174.736 174.700 0.051 0.000 1.060 165 T CA -0.338 61.793 62.100 0.052 0.000 0.949 165 T CB -1.096 67.802 68.868 0.052 0.000 1.020 165 T HN 0.423 nan 8.240 nan 0.000 0.564 166 N N 1.503 120.234 118.700 0.051 0.000 2.862 166 N HA -0.134 4.603 4.740 -0.004 0.000 0.315 166 N C 1.299 176.841 175.510 0.054 0.000 1.129 166 N CA 0.274 53.355 53.050 0.052 0.000 0.806 166 N CB -1.173 37.343 38.487 0.048 0.000 1.009 166 N HN 0.554 nan 8.380 nan 0.000 0.601 167 G N 1.345 110.182 108.800 0.061 0.000 2.220 167 G HA2 -0.433 3.524 3.960 -0.004 0.000 0.269 167 G HA3 -0.433 3.524 3.960 -0.004 0.000 0.269 167 G C 0.945 175.888 174.900 0.072 0.000 0.977 167 G CA 1.087 46.231 45.100 0.072 0.000 0.634 167 G HN 1.145 nan 8.290 nan 0.000 0.539 168 T N -1.196 113.395 114.554 0.061 0.000 3.067 168 T HA 0.436 4.784 4.350 -0.004 0.000 0.261 168 T C 1.503 176.242 174.700 0.066 0.000 1.110 168 T CA 0.509 62.644 62.100 0.058 0.000 1.113 168 T CB 0.157 69.053 68.868 0.047 0.000 0.917 168 T HN 0.513 nan 8.240 nan 0.000 0.499 169 I N 1.933 122.548 120.570 0.075 0.000 2.892 169 I HA 0.201 4.368 4.170 -0.004 0.000 0.287 169 I C 2.149 178.329 176.117 0.104 0.000 1.205 169 I CA 0.054 61.409 61.300 0.091 0.000 1.409 169 I CB 0.377 38.429 38.000 0.087 0.000 1.367 169 I HN 0.259 nan 8.210 nan 0.000 0.597 170 G N 5.631 114.499 108.800 0.114 0.000 2.587 170 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.217 170 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.217 170 G C 0.456 175.448 174.900 0.154 0.000 1.240 170 G CA 0.749 45.917 45.100 0.114 0.000 0.794 170 G HN 0.781 nan 8.290 nan 0.000 0.580 171 R N -1.790 118.802 120.500 0.153 0.000 2.680 171 R HA 0.691 5.029 4.340 -0.004 0.000 0.269 171 R C -1.717 174.690 176.300 0.178 0.000 1.026 171 R CA -0.912 55.274 56.100 0.143 0.000 0.889 171 R CB 1.086 31.432 30.300 0.076 0.000 1.241 171 R HN 0.134 nan 8.270 nan 0.000 0.463 172 I N 0.911 121.526 120.570 0.075 0.000 2.562 172 I HA 0.382 4.550 4.170 -0.004 0.000 0.301 172 I C -0.457 175.659 176.117 -0.001 0.000 1.003 172 I CA -0.914 60.421 61.300 0.058 0.000 1.127 172 I CB 2.740 40.733 38.000 -0.012 0.000 1.304 172 I HN 0.636 nan 8.210 nan 0.000 0.446 173 T N 3.950 118.501 114.554 -0.004 0.000 2.842 173 T HA 0.366 4.714 4.350 -0.004 0.000 0.308 173 T C 0.138 174.754 174.700 -0.140 0.000 1.041 173 T CA -0.606 61.461 62.100 -0.054 0.000 0.964 173 T CB 0.968 69.838 68.868 0.004 0.000 0.972 173 T HN 0.778 nan 8.240 nan 0.000 0.460 174 G N 3.499 112.197 108.800 -0.171 0.000 2.356 174 G HA2 0.514 4.471 3.960 -0.004 0.000 0.300 174 G HA3 0.514 4.471 3.960 -0.004 0.000 0.300 174 G C -0.181 174.572 174.900 -0.245 0.000 1.107 174 G CA -0.557 44.407 45.100 -0.228 0.000 0.960 174 G HN 0.718 nan 8.290 nan 0.000 0.418 175 L N 2.917 124.009 121.223 -0.219 0.000 2.268 175 L HA 0.232 4.570 4.340 -0.004 0.000 0.289 175 L C 0.158 176.859 176.870 -0.282 0.000 1.064 175 L CA -0.727 53.990 54.840 -0.205 0.000 0.824 175 L CB 0.801 42.789 42.059 -0.119 0.000 1.202 175 L HN 0.486 nan 8.230 nan 0.000 0.433 176 D N 2.838 123.057 120.400 -0.302 0.000 3.142 176 D HA -0.130 4.508 4.640 -0.004 0.000 0.221 176 D C -2.338 173.801 176.300 -0.269 0.000 1.193 176 D CA 0.046 53.888 54.000 -0.263 0.000 0.900 176 D CB -0.037 40.666 40.800 -0.161 0.000 0.886 176 D HN 0.214 nan 8.370 nan 0.000 0.399 177 P HA 0.181 nan 4.420 nan 0.000 0.264 177 P C -0.630 176.585 177.300 -0.141 0.000 1.183 177 P CA -0.008 62.837 63.100 -0.425 0.000 0.763 177 P CB 0.804 32.226 31.700 -0.463 0.000 0.807 178 A N 3.142 125.912 122.820 -0.084 0.000 2.477 178 A HA 0.002 4.319 4.320 -0.004 0.000 0.246 178 A C 1.455 179.243 177.584 0.340 0.000 1.078 178 A CA 0.031 52.180 52.037 0.186 0.000 0.770 178 A CB -0.228 18.939 19.000 0.278 0.000 1.011 178 A HN 0.679 nan 8.150 nan 0.000 0.494 179 E N 2.232 122.587 120.200 0.259 0.000 2.021 179 E HA -0.003 4.345 4.350 -0.004 0.000 0.189 179 E C -1.464 175.305 176.600 0.282 0.000 0.980 179 E CA 0.056 56.598 56.400 0.236 0.000 0.803 179 E CB -0.616 29.149 29.700 0.109 0.000 0.766 179 E HN 0.564 nan 8.360 nan 0.000 0.449 180 P HA -0.029 nan 4.420 nan 0.000 0.262 180 P C -0.707 176.733 177.300 0.232 0.000 1.199 180 P CA 0.376 63.551 63.100 0.125 0.000 0.763 180 P CB 0.375 32.013 31.700 -0.104 0.000 0.790 181 C N 1.327 120.612 119.300 -0.024 0.000 4.761 181 C HA -0.161 4.297 4.460 -0.004 0.000 0.250 181 C C 0.905 175.388 174.990 -0.845 0.000 1.232 181 C CA 0.523 59.310 59.018 -0.384 0.000 1.596 181 C CB -3.239 24.216 27.740 -0.475 0.000 1.604 181 C HN 0.654 nan 8.230 nan 0.000 0.685 182 F N -1.498 118.415 119.950 -0.061 0.000 2.360 182 F HA 0.210 4.735 4.527 -0.004 0.000 0.295 182 F C 1.011 176.765 175.800 -0.077 0.000 0.844 182 F CA 0.307 58.206 58.000 -0.168 0.000 1.072 182 F CB -0.506 38.246 39.000 -0.413 0.000 1.005 182 F HN 0.174 nan 8.300 nan 0.000 0.727 183 Q N 1.026 120.941 119.800 0.191 0.000 2.274 183 Q HA 0.387 4.724 4.340 -0.004 0.000 0.280 183 Q C 1.150 177.184 176.000 0.057 0.000 1.047 183 Q CA 1.403 57.282 55.803 0.126 0.000 0.907 183 Q CB 0.691 29.499 28.738 0.118 0.000 1.171 183 Q HN 0.624 nan 8.270 nan 0.000 0.381 184 G N 2.415 111.241 108.800 0.044 0.000 2.268 184 G HA2 -0.324 3.633 3.960 -0.004 0.000 0.240 184 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.240 184 G C 0.219 175.110 174.900 -0.015 0.000 1.010 184 G CA 0.329 45.435 45.100 0.011 0.000 0.618 184 G HN 0.971 nan 8.290 nan 0.000 0.516 185 T N 1.047 115.582 114.554 -0.032 0.000 2.904 185 T HA 0.625 4.972 4.350 -0.004 0.000 0.290 185 T C -1.558 173.099 174.700 -0.072 0.000 1.018 185 T CA -0.803 61.251 62.100 -0.077 0.000 1.075 185 T CB 2.099 70.890 68.868 -0.129 0.000 0.986 185 T HN 0.301 nan 8.240 nan 0.000 0.523 186 P HA 0.111 nan 4.420 nan 0.000 0.270 186 P C 0.393 177.637 177.300 -0.092 0.000 1.221 186 P CA -0.094 62.948 63.100 -0.097 0.000 0.788 186 P CB 0.547 32.170 31.700 -0.128 0.000 0.904 187 E N 0.196 120.361 120.200 -0.060 0.000 2.273 187 E HA -0.180 4.167 4.350 -0.004 0.000 0.198 187 E C 1.603 178.180 176.600 -0.039 0.000 1.002 187 E CA 0.781 57.162 56.400 -0.032 0.000 0.828 187 E CB -0.723 28.968 29.700 -0.015 0.000 0.747 187 E HN 0.328 nan 8.360 nan 0.000 0.491 188 L N -0.389 120.768 121.223 -0.110 0.000 1.988 188 L HA -0.104 4.234 4.340 -0.004 0.000 0.207 188 L C 1.990 178.744 176.870 -0.194 0.000 1.071 188 L CA 1.550 56.291 54.840 -0.165 0.000 0.744 188 L CB -0.544 41.310 42.059 -0.342 0.000 0.893 188 L HN 0.023 nan 8.230 nan 0.000 0.433 189 V N 0.294 120.013 119.914 -0.325 0.000 3.041 189 V HA -0.039 4.079 4.120 -0.004 0.000 0.260 189 V C 1.317 177.430 176.094 0.031 0.000 1.105 189 V CA 1.292 63.441 62.300 -0.252 0.000 1.125 189 V CB -0.723 30.874 31.823 -0.377 0.000 0.730 189 V HN 0.611 nan 8.190 nan 0.000 0.479 190 R N -1.146 119.373 120.500 0.030 0.000 2.922 190 R HA 0.642 4.980 4.340 -0.004 0.000 0.256 190 R C -1.063 175.310 176.300 0.121 0.000 1.138 190 R CA -1.088 55.074 56.100 0.103 0.000 0.995 190 R CB 0.973 31.320 30.300 0.079 0.000 1.226 190 R HN -0.023 nan 8.270 nan 0.000 0.481 191 L N 2.337 123.685 121.223 0.208 0.000 2.367 191 L HA 0.307 4.645 4.340 -0.004 0.000 0.275 191 L C -0.986 175.918 176.870 0.057 0.000 1.129 191 L CA 0.872 55.774 54.840 0.102 0.000 0.839 191 L CB 0.418 42.498 42.059 0.036 0.000 1.133 191 L HN 0.820 nan 8.230 nan 0.000 0.453 192 D N 3.022 123.427 120.400 0.008 0.000 2.648 192 D HA 0.194 4.832 4.640 -0.004 0.000 0.244 192 D C -2.795 173.470 176.300 -0.057 0.000 1.244 192 D CA -1.351 52.641 54.000 -0.013 0.000 0.772 192 D CB 1.461 42.267 40.800 0.010 0.000 1.379 192 D HN 0.172 nan 8.370 nan 0.000 0.428 193 P HA -0.107 nan 4.420 nan 0.000 0.223 193 P C 1.387 178.660 177.300 -0.044 0.000 1.144 193 P CA 1.517 64.463 63.100 -0.257 0.000 0.783 193 P CB 0.113 31.603 31.700 -0.350 0.000 0.771 194 S N -2.001 113.712 115.700 0.022 0.000 2.527 194 S HA -0.053 4.414 4.470 -0.004 0.000 0.222 194 S C 1.385 176.023 174.600 0.064 0.000 0.985 194 S CA 0.562 58.803 58.200 0.069 0.000 0.921 194 S CB -0.782 62.452 63.200 0.056 0.000 0.772 194 S HN 0.078 nan 8.310 nan 0.000 0.529 195 D N 2.108 122.532 120.400 0.041 0.000 2.363 195 D HA 0.403 5.040 4.640 -0.004 0.000 0.220 195 D C 0.670 177.006 176.300 0.061 0.000 0.994 195 D CA 0.764 54.792 54.000 0.047 0.000 0.890 195 D CB 0.338 41.159 40.800 0.034 0.000 0.906 195 D HN 0.606 nan 8.370 nan 0.000 0.530 196 A N -0.413 122.460 122.820 0.088 0.000 2.610 196 A HA 0.278 4.596 4.320 -0.004 0.000 0.291 196 A C 0.658 178.359 177.584 0.195 0.000 1.086 196 A CA -0.664 51.444 52.037 0.118 0.000 0.677 196 A CB 1.128 20.191 19.000 0.105 0.000 1.278 196 A HN -0.213 nan 8.150 nan 0.000 0.414 197 K N -0.715 119.792 120.400 0.179 0.000 2.113 197 K HA -0.117 4.201 4.320 -0.004 0.000 0.208 197 K C -0.256 176.542 176.600 0.330 0.000 1.047 197 K CA 1.908 58.310 56.287 0.192 0.000 0.928 197 K CB -0.111 32.467 32.500 0.129 0.000 0.716 197 K HN 0.544 nan 8.250 nan 0.000 0.446 198 F N 0.113 120.175 119.950 0.186 0.000 2.574 198 F HA 0.341 4.865 4.527 -0.004 0.000 0.313 198 F C -1.463 174.504 175.800 0.279 0.000 1.130 198 F CA -1.437 56.748 58.000 0.309 0.000 0.936 198 F CB 1.490 40.572 39.000 0.137 0.000 1.219 198 F HN -0.420 nan 8.300 nan 0.000 0.445 199 V N 6.168 126.068 119.914 -0.023 0.000 2.487 199 V HA 0.443 4.560 4.120 -0.004 0.000 0.298 199 V C -1.253 174.532 176.094 -0.516 0.000 1.028 199 V CA -0.620 61.471 62.300 -0.349 0.000 0.860 199 V CB 1.915 33.570 31.823 -0.280 0.000 0.991 199 V HN 0.729 nan 8.190 nan 0.000 0.427 200 D N 4.281 124.376 120.400 -0.507 0.000 2.619 200 D HA 0.671 5.309 4.640 -0.004 0.000 0.241 200 D C -0.953 175.285 176.300 -0.104 0.000 1.087 200 D CA -0.479 53.364 54.000 -0.263 0.000 0.851 200 D CB 2.494 43.135 40.800 -0.265 0.000 1.474 200 D HN 0.216 nan 8.370 nan 0.000 0.478 201 V N 1.008 120.915 119.914 -0.012 0.000 3.001 201 V HA 0.511 4.629 4.120 -0.004 0.000 0.314 201 V C -0.056 176.005 176.094 -0.055 0.000 1.099 201 V CA -0.910 61.312 62.300 -0.129 0.000 0.989 201 V CB 2.178 33.838 31.823 -0.272 0.000 1.040 201 V HN 0.564 nan 8.190 nan 0.000 0.434 202 I N 2.529 122.986 120.570 -0.189 0.000 2.418 202 I HA 0.432 4.599 4.170 -0.004 0.000 0.287 202 I C -0.787 175.167 176.117 -0.271 0.000 1.008 202 I CA -0.469 60.761 61.300 -0.117 0.000 1.104 202 I CB 1.362 39.315 38.000 -0.078 0.000 1.264 202 I HN 0.588 nan 8.210 nan 0.000 0.438 203 H N 4.839 123.748 119.070 -0.268 0.000 2.504 203 H HA 0.316 4.870 4.556 -0.004 0.000 0.322 203 H C 0.073 175.363 175.328 -0.063 0.000 1.055 203 H CA -0.183 55.727 56.048 -0.228 0.000 1.231 203 H CB 1.769 31.250 29.762 -0.469 0.000 1.417 203 H HN 0.639 nan 8.280 nan 0.000 0.472 204 T N -0.785 113.808 114.554 0.065 0.000 3.332 204 T HA 0.044 4.392 4.350 -0.004 0.000 0.304 204 T C 0.174 174.915 174.700 0.068 0.000 0.971 204 T CA -0.404 61.738 62.100 0.071 0.000 0.954 204 T CB 0.145 69.010 68.868 -0.005 0.000 1.175 204 T HN 0.422 nan 8.240 nan 0.000 0.519 205 D N 0.446 120.900 120.400 0.091 0.000 3.671 205 D HA 0.268 4.905 4.640 -0.004 0.000 0.291 205 D C 1.270 177.601 176.300 0.052 0.000 1.373 205 D CA -0.069 53.966 54.000 0.058 0.000 0.753 205 D CB 0.177 41.021 40.800 0.073 0.000 1.338 205 D HN 0.339 nan 8.370 nan 0.000 0.690 206 G N 0.019 108.876 108.800 0.095 0.000 2.956 206 G HA2 0.339 4.296 3.960 -0.004 0.000 0.207 206 G HA3 0.339 4.296 3.960 -0.004 0.000 0.207 206 G C 0.876 175.806 174.900 0.049 0.000 1.162 206 G CA 0.467 45.636 45.100 0.115 0.000 0.796 206 G HN 0.455 nan 8.290 nan 0.000 0.527 207 A N 0.510 123.330 122.820 0.001 0.000 2.386 207 A HA 0.560 4.878 4.320 -0.004 0.000 0.246 207 A C -2.270 175.279 177.584 -0.059 0.000 1.089 207 A CA -0.961 51.056 52.037 -0.034 0.000 0.790 207 A CB 0.277 19.239 19.000 -0.063 0.000 1.042 207 A HN 0.142 nan 8.150 nan 0.000 0.497 208 P HA 0.088 nan 4.420 nan 0.000 0.271 208 P C 0.817 178.039 177.300 -0.131 0.000 1.220 208 P CA -0.216 62.839 63.100 -0.074 0.000 0.768 208 P CB 0.485 32.152 31.700 -0.055 0.000 0.848 209 I N 5.255 125.741 120.570 -0.140 0.000 2.194 209 I HA -0.146 4.021 4.170 -0.004 0.000 0.246 209 I C 0.494 176.507 176.117 -0.174 0.000 1.093 209 I CA 1.847 63.023 61.300 -0.205 0.000 1.355 209 I CB 0.143 38.051 38.000 -0.152 0.000 1.046 209 I HN 0.135 nan 8.210 nan 0.000 0.413 210 V N 1.877 121.722 119.914 -0.114 0.000 2.577 210 V HA 0.489 4.607 4.120 -0.004 0.000 0.303 210 V C -1.997 174.057 176.094 -0.068 0.000 1.042 210 V CA -1.131 61.115 62.300 -0.089 0.000 0.872 210 V CB 1.712 33.495 31.823 -0.067 0.000 0.998 210 V HN 0.250 nan 8.190 nan 0.000 0.423 211 P HA 0.163 nan 4.420 nan 0.000 0.255 211 P C 0.125 177.373 177.300 -0.088 0.000 1.248 211 P CA 0.343 63.404 63.100 -0.066 0.000 0.807 211 P CB 0.246 31.919 31.700 -0.046 0.000 1.150 212 N N 0.259 118.891 118.700 -0.114 0.000 2.236 212 N HA 0.104 4.841 4.740 -0.004 0.000 0.196 212 N C 0.155 175.535 175.510 -0.216 0.000 1.114 212 N CA -0.185 52.785 53.050 -0.133 0.000 0.859 212 N CB -0.178 38.242 38.487 -0.110 0.000 0.982 212 N HN -0.189 nan 8.380 nan 0.000 0.493 213 L N 0.817 121.868 121.223 -0.287 0.000 3.795 213 L HA -0.150 4.188 4.340 -0.004 0.000 0.489 213 L C 0.335 176.735 176.870 -0.784 0.000 1.259 213 L CA 0.621 55.145 54.840 -0.527 0.000 0.765 213 L CB -2.194 39.599 42.059 -0.444 0.000 1.519 213 L HN 0.304 nan 8.230 nan 0.000 0.842 214 G N -0.353 108.121 108.800 -0.544 0.000 2.571 214 G HA2 0.410 4.367 3.960 -0.004 0.000 0.327 214 G HA3 0.410 4.367 3.960 -0.004 0.000 0.327 214 G C 0.767 175.407 174.900 -0.433 0.000 1.008 214 G CA -0.524 44.311 45.100 -0.443 0.000 1.136 214 G HN 0.220 nan 8.290 nan 0.000 0.444 215 F N 2.466 122.256 119.950 -0.266 0.000 2.202 215 F HA 0.022 4.547 4.527 -0.004 0.000 0.301 215 F C 2.111 177.734 175.800 -0.296 0.000 1.082 215 F CA 0.667 58.408 58.000 -0.432 0.000 1.313 215 F CB -0.462 37.953 39.000 -0.974 0.000 1.024 215 F HN 0.423 nan 8.300 nan 0.000 0.495 216 G N -0.184 108.612 108.800 -0.007 0.000 2.535 216 G HA2 0.543 4.501 3.960 -0.004 0.000 0.303 216 G HA3 0.543 4.501 3.960 -0.004 0.000 0.303 216 G C -0.507 174.441 174.900 0.080 0.000 1.237 216 G CA -0.741 44.410 45.100 0.086 0.000 0.986 216 G HN 0.076 nan 8.290 nan 0.000 0.494 217 M N -0.436 119.230 119.600 0.110 0.000 2.508 217 M HA 0.477 4.955 4.480 -0.004 0.000 0.327 217 M C 0.686 177.148 176.300 0.269 0.000 1.160 217 M CA -0.649 54.745 55.300 0.157 0.000 0.980 217 M CB 2.316 35.017 32.600 0.168 0.000 1.693 217 M HN 0.420 nan 8.290 nan 0.000 0.452 218 S N 0.336 116.173 115.700 0.228 0.000 2.446 218 S HA -0.026 4.442 4.470 -0.004 0.000 0.225 218 S C 0.784 175.524 174.600 0.233 0.000 1.016 218 S CA 0.038 58.386 58.200 0.247 0.000 0.943 218 S CB -0.186 63.092 63.200 0.130 0.000 0.786 218 S HN 0.858 nan 8.310 nan 0.000 0.508 219 Q N 0.977 120.898 119.800 0.203 0.000 2.454 219 Q HA 0.339 4.676 4.340 -0.004 0.000 0.247 219 Q C -1.110 175.037 176.000 0.245 0.000 1.028 219 Q CA -0.208 55.697 55.803 0.170 0.000 0.910 219 Q CB 0.761 29.579 28.738 0.133 0.000 1.276 219 Q HN 0.195 nan 8.270 nan 0.000 0.489 220 V N 4.116 124.137 119.914 0.178 0.000 2.370 220 V HA 0.180 4.298 4.120 -0.004 0.000 0.279 220 V C 0.283 176.455 176.094 0.131 0.000 1.029 220 V CA -0.109 62.301 62.300 0.184 0.000 0.870 220 V CB 1.344 33.244 31.823 0.127 0.000 0.984 220 V HN 0.738 nan 8.190 nan 0.000 0.451 221 V N 2.961 122.949 119.914 0.123 0.000 3.070 221 V HA 0.771 4.888 4.120 -0.004 0.000 0.345 221 V C 0.420 176.490 176.094 -0.040 0.000 1.403 221 V CA 0.415 62.739 62.300 0.039 0.000 1.155 221 V CB 0.115 31.963 31.823 0.042 0.000 1.140 221 V HN 0.771 nan 8.190 nan 0.000 0.505 222 G N -0.948 107.825 108.800 -0.045 0.000 2.766 222 G HA2 0.527 4.484 3.960 -0.004 0.000 0.288 222 G HA3 0.527 4.484 3.960 -0.004 0.000 0.288 222 G C -0.382 174.440 174.900 -0.131 0.000 1.408 222 G CA -0.323 44.684 45.100 -0.155 0.000 0.852 222 G HN 0.244 nan 8.290 nan 0.000 0.487 223 H N -1.050 118.077 119.070 0.094 0.000 2.326 223 H HA 0.162 4.715 4.556 -0.004 0.000 0.301 223 H C 0.583 176.029 175.328 0.195 0.000 1.081 223 H CA 0.901 57.062 56.048 0.189 0.000 1.334 223 H CB 0.036 30.014 29.762 0.360 0.000 1.385 223 H HN -0.016 nan 8.280 nan 0.000 0.504 224 L N 1.464 122.853 121.223 0.277 0.000 2.307 224 L HA 0.312 4.649 4.340 -0.004 0.000 0.284 224 L C -1.086 175.775 176.870 -0.014 0.000 1.023 224 L CA -0.525 54.402 54.840 0.145 0.000 0.810 224 L CB 1.865 43.999 42.059 0.126 0.000 1.231 224 L HN 0.173 nan 8.230 nan 0.000 0.423 225 D N 2.818 123.168 120.400 -0.084 0.000 2.481 225 D HA 0.460 5.097 4.640 -0.004 0.000 0.246 225 D C -1.034 175.110 176.300 -0.259 0.000 1.109 225 D CA -0.148 53.810 54.000 -0.070 0.000 0.845 225 D CB 1.412 42.212 40.800 0.000 0.000 1.160 225 D HN 0.108 nan 8.370 nan 0.000 0.534 226 F N 1.774 121.628 119.950 -0.160 0.000 2.408 226 F HA 0.440 4.964 4.527 -0.004 0.000 0.344 226 F C 0.028 175.597 175.800 -0.385 0.000 1.112 226 F CA -0.787 57.114 58.000 -0.165 0.000 1.096 226 F CB 0.727 39.671 39.000 -0.092 0.000 1.129 226 F HN 0.290 nan 8.300 nan 0.000 0.486 227 F N 4.424 124.330 119.950 -0.073 0.000 2.371 227 F HA 0.306 4.831 4.527 -0.004 0.000 0.343 227 F C -2.220 173.532 175.800 -0.080 0.000 1.150 227 F CA -2.647 55.288 58.000 -0.109 0.000 1.220 227 F CB 0.205 39.029 39.000 -0.295 0.000 1.475 227 F HN 0.172 nan 8.300 nan 0.000 0.521 228 P HA -0.027 nan 4.420 nan 0.000 0.267 228 P C -0.135 177.170 177.300 0.009 0.000 1.205 228 P CA 0.312 63.420 63.100 0.013 0.000 0.765 228 P CB 0.666 32.284 31.700 -0.136 0.000 0.828 229 N N 2.209 120.919 118.700 0.017 0.000 2.725 229 N HA -0.216 4.521 4.740 -0.004 0.000 0.249 229 N C 1.004 176.257 175.510 -0.428 0.000 1.103 229 N CA 1.494 54.541 53.050 -0.005 0.000 0.707 229 N CB -2.079 36.465 38.487 0.096 0.000 1.043 229 N HN 0.910 nan 8.380 nan 0.000 0.553 230 G N -1.245 107.018 108.800 -0.895 0.000 2.166 230 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.260 230 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.260 230 G C 1.215 176.033 174.900 -0.137 0.000 0.986 230 G CA 1.243 45.802 45.100 -0.901 0.000 0.683 230 G HN 1.631 nan 8.290 nan 0.000 0.527 231 G N -2.645 106.182 108.800 0.045 0.000 2.220 231 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.269 231 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.269 231 G C 1.300 176.283 174.900 0.137 0.000 0.977 231 G CA 1.611 46.835 45.100 0.206 0.000 0.634 231 G HN 1.491 nan 8.290 nan 0.000 0.539 232 V N -0.397 119.555 119.914 0.063 0.000 2.521 232 V HA 0.400 4.518 4.120 -0.004 0.000 0.239 232 V C 0.913 177.030 176.094 0.038 0.000 1.053 232 V CA 1.906 64.236 62.300 0.050 0.000 1.073 232 V CB 0.835 32.677 31.823 0.032 0.000 0.746 232 V HN 0.384 nan 8.190 nan 0.000 0.476 233 E N 0.363 120.588 120.200 0.041 0.000 2.241 233 E HA 0.451 4.798 4.350 -0.004 0.000 0.263 233 E C -0.873 175.769 176.600 0.071 0.000 0.882 233 E CA -0.340 56.088 56.400 0.046 0.000 0.769 233 E CB 1.043 30.770 29.700 0.046 0.000 1.185 233 E HN 0.029 nan 8.360 nan 0.000 0.415 234 M N 4.625 124.271 119.600 0.075 0.000 2.233 234 M HA 0.420 4.897 4.480 -0.004 0.000 0.355 234 M C -2.187 174.188 176.300 0.126 0.000 1.191 234 M CA -3.127 52.242 55.300 0.116 0.000 1.101 234 M CB 0.480 33.139 32.600 0.098 0.000 1.592 234 M HN 0.286 nan 8.290 nan 0.000 0.461 235 P HA 0.210 nan 4.420 nan 0.000 0.265 235 P C 0.857 178.267 177.300 0.183 0.000 1.193 235 P CA 0.956 64.160 63.100 0.174 0.000 0.765 235 P CB 0.524 32.346 31.700 0.204 0.000 0.823 236 G N 1.693 110.580 108.800 0.144 0.000 2.258 236 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.233 236 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.233 236 G C 1.118 176.077 174.900 0.098 0.000 1.006 236 G CA 0.140 45.318 45.100 0.130 0.000 0.620 236 G HN 0.551 nan 8.290 nan 0.000 0.511 237 c N 1.266 119.917 118.600 0.085 0.000 2.562 237 c HA 0.316 4.884 4.570 -0.004 0.000 0.266 237 c C 1.567 175.695 174.090 0.064 0.000 1.382 237 c CA 0.687 57.054 56.329 0.063 0.000 1.742 237 c CB -0.367 42.170 42.510 0.044 0.000 1.812 237 c HN 0.356 nan 8.230 nan 0.000 0.559 238 K N 1.506 121.947 120.400 0.068 0.000 2.965 238 K HA 0.211 4.529 4.320 -0.004 0.000 0.216 238 K C -0.119 176.519 176.600 0.065 0.000 1.164 238 K CA 0.128 56.453 56.287 0.063 0.000 1.153 238 K CB 0.147 32.682 32.500 0.058 0.000 1.045 238 K HN 0.528 nan 8.250 nan 0.000 0.460 239 K N 1.751 122.194 120.400 0.072 0.000 2.110 239 K HA 0.126 4.444 4.320 -0.004 0.000 0.263 239 K C -0.005 176.638 176.600 0.072 0.000 0.975 239 K CA -0.643 55.684 56.287 0.066 0.000 0.895 239 K CB 0.868 33.408 32.500 0.066 0.000 1.060 239 K HN 0.248 nan 8.250 nan 0.000 0.448 240 N N 2.685 121.418 118.700 0.055 0.000 2.492 240 N HA -0.093 4.644 4.740 -0.004 0.000 0.262 240 N C 1.147 176.687 175.510 0.049 0.000 1.202 240 N CA -0.208 52.873 53.050 0.052 0.000 0.926 240 N CB 0.489 38.995 38.487 0.031 0.000 1.078 240 N HN 0.577 nan 8.380 nan 0.000 0.454 241 I N 1.171 121.776 120.570 0.058 0.000 2.191 241 I HA -0.298 3.869 4.170 -0.004 0.000 0.248 241 I C 1.244 177.315 176.117 -0.077 0.000 1.061 241 I CA 1.808 63.104 61.300 -0.007 0.000 1.329 241 I CB -0.192 37.774 38.000 -0.056 0.000 1.024 241 I HN 0.713 nan 8.210 nan 0.000 0.423 242 L N 0.827 122.018 121.223 -0.054 0.000 2.156 242 L HA -0.040 4.298 4.340 -0.004 0.000 0.208 242 L C 0.975 177.833 176.870 -0.020 0.000 1.095 242 L CA 1.366 56.176 54.840 -0.051 0.000 0.770 242 L CB -0.590 41.448 42.059 -0.035 0.000 0.914 242 L HN 0.376 nan 8.230 nan 0.000 0.439 243 S N -0.426 115.276 115.700 0.002 0.000 2.512 243 S HA 0.480 4.948 4.470 -0.004 0.000 0.291 243 S C 0.110 174.730 174.600 0.033 0.000 1.151 243 S CA -0.517 57.692 58.200 0.016 0.000 1.120 243 S CB 2.031 65.243 63.200 0.020 0.000 1.029 243 S HN 0.390 nan 8.310 nan 0.000 0.485 244 Q N 1.981 121.803 119.800 0.037 0.000 1.733 244 Q HA 0.162 4.499 4.340 -0.004 0.000 0.148 244 Q C 0.816 176.853 176.000 0.060 0.000 0.586 244 Q CA 0.084 55.929 55.803 0.070 0.000 0.906 244 Q CB -0.850 27.957 28.738 0.115 0.000 0.999 244 Q HN 0.506 nan 8.270 nan 0.000 0.234 245 I N 1.200 121.783 120.570 0.022 0.000 2.179 245 I HA -0.065 4.103 4.170 -0.004 0.000 0.242 245 I C 0.519 176.651 176.117 0.025 0.000 1.088 245 I CA 1.028 62.335 61.300 0.010 0.000 1.357 245 I CB 0.018 37.973 38.000 -0.075 0.000 1.051 245 I HN 0.010 nan 8.210 nan 0.000 0.409 246 V N 2.660 122.581 119.914 0.012 0.000 2.313 246 V HA 0.100 4.218 4.120 -0.004 0.000 0.252 246 V C -0.301 175.809 176.094 0.028 0.000 1.112 246 V CA -0.050 62.262 62.300 0.020 0.000 0.984 246 V CB 0.006 31.834 31.823 0.008 0.000 1.157 246 V HN 0.169 nan 8.190 nan 0.000 0.493 247 D N 2.860 123.284 120.400 0.039 0.000 2.437 247 D HA 0.452 5.090 4.640 -0.004 0.000 0.259 247 D C 0.321 176.644 176.300 0.039 0.000 1.118 247 D CA -0.666 53.360 54.000 0.042 0.000 1.017 247 D CB 1.482 42.312 40.800 0.050 0.000 1.120 247 D HN 0.544 nan 8.370 nan 0.000 0.541 248 I N -0.591 120.001 120.570 0.037 0.000 2.311 248 I HA 0.282 4.449 4.170 -0.004 0.000 0.297 248 I C -0.708 175.434 176.117 0.042 0.000 1.131 248 I CA -0.577 60.742 61.300 0.032 0.000 1.289 248 I CB -0.002 38.012 38.000 0.024 0.000 1.446 248 I HN 0.079 nan 8.210 nan 0.000 0.524 249 D N 5.377 125.804 120.400 0.044 0.000 4.597 249 D HA -0.046 4.591 4.640 -0.004 0.000 0.234 249 D C 0.232 176.577 176.300 0.075 0.000 1.052 249 D CA 2.257 56.290 54.000 0.055 0.000 1.265 249 D CB -0.387 40.443 40.800 0.051 0.000 0.738 249 D HN 1.379 nan 8.370 nan 0.000 0.372 250 G N 1.992 110.844 108.800 0.087 0.000 2.952 250 G HA2 0.007 3.964 3.960 -0.004 0.000 0.431 250 G HA3 0.007 3.964 3.960 -0.004 0.000 0.431 250 G C 0.653 175.631 174.900 0.130 0.000 1.325 250 G CA -0.465 44.713 45.100 0.129 0.000 1.146 250 G HN 0.332 nan 8.290 nan 0.000 0.581 251 I N 1.584 122.239 120.570 0.141 0.000 2.315 251 I HA -0.057 4.111 4.170 -0.004 0.000 0.248 251 I C 2.398 178.660 176.117 0.241 0.000 1.117 251 I CA 1.219 62.605 61.300 0.143 0.000 1.404 251 I CB -0.604 37.466 38.000 0.117 0.000 1.071 251 I HN 0.817 nan 8.210 nan 0.000 0.419 252 W N 1.892 123.210 121.300 0.031 0.000 2.355 252 W HA -0.208 4.449 4.660 -0.005 0.000 0.309 252 W C 2.247 178.799 176.519 0.054 0.000 1.206 252 W CA 0.814 58.182 57.345 0.037 0.000 1.284 252 W CB 0.150 29.626 29.460 0.027 0.000 1.145 252 W HN 0.075 nan 8.180 nan 0.000 0.502 253 E N 0.062 120.300 120.200 0.062 0.000 2.152 253 E HA -0.103 4.245 4.350 -0.004 0.000 0.192 253 E C 2.278 178.839 176.600 -0.065 0.000 0.983 253 E CA 1.263 57.603 56.400 -0.099 0.000 0.818 253 E CB -0.780 28.927 29.700 0.011 0.000 0.758 253 E HN 0.414 nan 8.360 nan 0.000 0.467 254 G N 0.777 109.592 108.800 0.025 0.000 2.433 254 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.216 254 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.216 254 G C 1.697 176.638 174.900 0.069 0.000 1.186 254 G CA 1.544 46.673 45.100 0.049 0.000 0.779 254 G HN 0.238 nan 8.290 nan 0.000 0.543 255 T N 0.809 115.413 114.554 0.082 0.000 2.720 255 T HA -0.115 4.233 4.350 -0.004 0.000 0.268 255 T C 2.448 177.173 174.700 0.041 0.000 1.037 255 T CA 1.283 63.472 62.100 0.148 0.000 1.144 255 T CB -0.188 68.804 68.868 0.206 0.000 0.864 255 T HN 0.267 nan 8.240 nan 0.000 0.444 256 R N 0.925 121.288 120.500 -0.227 0.000 2.091 256 R HA -0.110 4.228 4.340 -0.004 0.000 0.238 256 R C 2.092 178.313 176.300 -0.132 0.000 1.136 256 R CA 1.765 57.682 56.100 -0.306 0.000 0.959 256 R CB -0.336 29.656 30.300 -0.512 0.000 0.856 256 R HN 0.387 nan 8.270 nan 0.000 0.437 257 D N -0.266 120.096 120.400 -0.062 0.000 2.234 257 D HA -0.099 4.539 4.640 -0.004 0.000 0.205 257 D C 1.382 177.714 176.300 0.054 0.000 0.962 257 D CA 0.514 54.503 54.000 -0.018 0.000 0.855 257 D CB -0.086 40.713 40.800 -0.002 0.000 0.951 257 D HN 0.064 nan 8.370 nan 0.000 0.500 258 F N 1.503 121.443 119.950 -0.017 0.000 2.126 258 F HA -0.132 4.393 4.527 -0.004 0.000 0.299 258 F C 1.984 177.805 175.800 0.035 0.000 1.096 258 F CA 1.507 59.515 58.000 0.013 0.000 1.255 258 F CB -0.422 38.589 39.000 0.017 0.000 0.997 258 F HN -0.042 nan 8.300 nan 0.000 0.479 259 A N -0.141 122.507 122.820 -0.285 0.000 1.898 259 A HA 0.438 4.756 4.320 -0.004 0.000 0.214 259 A C 1.735 179.262 177.584 -0.095 0.000 1.183 259 A CA 1.151 53.002 52.037 -0.310 0.000 0.622 259 A CB -0.990 17.922 19.000 -0.148 0.000 0.824 259 A HN 0.649 nan 8.150 nan 0.000 0.444 260 A N -2.193 120.606 122.820 -0.035 0.000 2.709 260 A HA 0.400 4.718 4.320 -0.004 0.000 0.241 260 A C 1.044 178.660 177.584 0.054 0.000 0.879 260 A CA 0.424 52.516 52.037 0.092 0.000 1.120 260 A CB -1.231 17.780 19.000 0.019 0.000 1.226 260 A HN 0.543 nan 8.150 nan 0.000 0.468 261 c N 0.348 118.950 118.600 0.002 0.000 2.328 261 c HA -0.248 4.319 4.570 -0.004 0.000 0.276 261 c C 2.504 176.542 174.090 -0.086 0.000 1.173 261 c CA 2.361 58.661 56.329 -0.047 0.000 1.774 261 c CB -0.975 41.530 42.510 -0.009 0.000 2.009 261 c HN 0.750 nan 8.230 nan 0.000 0.436 262 N N -0.222 118.462 118.700 -0.027 0.000 2.091 262 N HA -0.191 4.546 4.740 -0.004 0.000 0.193 262 N C 1.534 177.013 175.510 -0.052 0.000 1.021 262 N CA 2.169 55.195 53.050 -0.039 0.000 0.862 262 N CB -0.980 37.518 38.487 0.018 0.000 1.018 262 N HN 0.812 nan 8.380 nan 0.000 0.429 263 H N 0.077 119.106 119.070 -0.069 0.000 2.462 263 H HA 0.173 4.726 4.556 -0.004 0.000 0.292 263 H C 1.642 176.889 175.328 -0.135 0.000 1.049 263 H CA 1.014 57.037 56.048 -0.041 0.000 1.334 263 H CB -0.074 29.766 29.762 0.129 0.000 1.404 263 H HN 0.147 nan 8.280 nan 0.000 0.544 264 L N -0.861 120.178 121.223 -0.308 0.000 2.585 264 L HA 0.163 4.501 4.340 -0.004 0.000 0.226 264 L C 2.143 178.318 176.870 -1.158 0.000 1.113 264 L CA 0.058 54.413 54.840 -0.808 0.000 0.876 264 L CB 0.059 41.757 42.059 -0.603 0.000 1.072 264 L HN 0.013 nan 8.230 nan 0.000 0.468 265 R N 0.676 120.698 120.500 -0.797 0.000 2.148 265 R HA -0.113 4.224 4.340 -0.004 0.000 0.227 265 R C 2.616 178.173 176.300 -1.238 0.000 1.103 265 R CA 1.398 56.868 56.100 -1.050 0.000 0.983 265 R CB -0.366 29.404 30.300 -0.884 0.000 0.874 265 R HN 0.462 nan 8.270 nan 0.000 0.451 266 S N -0.231 114.989 115.700 -0.799 0.000 2.383 266 S HA -0.222 4.246 4.470 -0.004 0.000 0.229 266 S C 1.861 176.192 174.600 -0.449 0.000 1.030 266 S CA 1.382 59.280 58.200 -0.502 0.000 1.002 266 S CB -0.684 62.343 63.200 -0.289 0.000 0.829 266 S HN 0.579 nan 8.310 nan 0.000 0.467 267 Y N 1.281 121.280 120.300 -0.501 0.000 2.544 267 Y HA 0.474 5.021 4.550 -0.004 0.000 0.286 267 Y C 1.788 177.491 175.900 -0.329 0.000 1.141 267 Y CA -0.433 57.391 58.100 -0.460 0.000 1.299 267 Y CB -0.441 37.463 38.460 -0.927 0.000 1.030 267 Y HN 0.107 nan 8.280 nan 0.000 0.543 268 K N -0.350 119.772 120.400 -0.463 0.000 2.116 268 K HA -0.076 4.242 4.320 -0.004 0.000 0.203 268 K C 1.441 177.930 176.600 -0.185 0.000 1.052 268 K CA 1.203 57.355 56.287 -0.226 0.000 0.952 268 K CB -0.370 31.901 32.500 -0.381 0.000 0.729 268 K HN 0.263 nan 8.250 nan 0.000 0.446 269 Y N 0.026 120.061 120.300 -0.440 0.000 2.163 269 Y HA -0.214 4.334 4.550 -0.004 0.000 0.288 269 Y C 2.346 177.955 175.900 -0.486 0.000 1.136 269 Y CA 0.415 58.203 58.100 -0.520 0.000 1.147 269 Y CB -1.119 37.012 38.460 -0.548 0.000 0.987 269 Y HN 0.080 nan 8.280 nan 0.000 0.509 270 Y N 0.708 120.873 120.300 -0.225 0.000 2.145 270 Y HA -0.272 4.275 4.550 -0.004 0.000 0.286 270 Y C 2.553 178.386 175.900 -0.112 0.000 1.145 270 Y CA 2.384 60.371 58.100 -0.189 0.000 1.148 270 Y CB -0.614 37.783 38.460 -0.104 0.000 0.981 270 Y HN 0.061 nan 8.280 nan 0.000 0.507 271 T N -0.216 114.453 114.554 0.191 0.000 2.684 271 T HA -0.235 4.113 4.350 -0.004 0.000 0.267 271 T C 1.382 176.130 174.700 0.080 0.000 1.036 271 T CA 1.916 64.107 62.100 0.152 0.000 1.148 271 T CB -0.497 68.477 68.868 0.177 0.000 0.863 271 T HN 0.382 nan 8.240 nan 0.000 0.436 272 D N 0.648 121.119 120.400 0.118 0.000 2.144 272 D HA -0.087 4.550 4.640 -0.004 0.000 0.199 272 D C 2.359 178.781 176.300 0.203 0.000 0.984 272 D CA 1.343 55.479 54.000 0.226 0.000 0.834 272 D CB -0.090 41.001 40.800 0.484 0.000 0.955 272 D HN 0.437 nan 8.370 nan 0.000 0.465 273 S N 0.036 115.669 115.700 -0.110 0.000 2.387 273 S HA -0.224 4.244 4.470 -0.004 0.000 0.230 273 S C 2.119 176.811 174.600 0.153 0.000 1.035 273 S CA 0.784 58.973 58.200 -0.019 0.000 1.014 273 S CB -0.800 62.137 63.200 -0.438 0.000 0.836 273 S HN 0.345 nan 8.310 nan 0.000 0.466 274 I N 1.852 122.403 120.570 -0.032 0.000 2.185 274 I HA -0.171 3.997 4.170 -0.004 0.000 0.246 274 I C 2.205 178.452 176.117 0.217 0.000 1.088 274 I CA 1.776 63.056 61.300 -0.034 0.000 1.347 274 I CB -0.444 37.447 38.000 -0.181 0.000 1.041 274 I HN 0.457 nan 8.210 nan 0.000 0.415 275 V N -3.517 116.516 119.914 0.197 0.000 3.483 275 V HA 0.277 4.395 4.120 -0.004 0.000 0.301 275 V C 0.363 176.597 176.094 0.233 0.000 1.389 275 V CA -0.066 62.356 62.300 0.203 0.000 1.101 275 V CB -0.441 31.469 31.823 0.145 0.000 0.971 275 V HN 0.301 nan 8.190 nan 0.000 0.434 276 N N 1.953 120.836 118.700 0.304 0.000 2.918 276 N HA 0.349 5.087 4.740 -0.004 0.000 0.270 276 N C -2.442 173.214 175.510 0.243 0.000 1.536 276 N CA -0.933 52.286 53.050 0.282 0.000 0.877 276 N CB 1.688 40.352 38.487 0.296 0.000 1.190 276 N HN 0.298 nan 8.380 nan 0.000 0.492 277 P HA -0.031 nan 4.420 nan 0.000 0.239 277 P C 0.255 177.497 177.300 -0.097 0.000 1.184 277 P CA 1.064 64.055 63.100 -0.181 0.000 0.760 277 P CB 0.340 31.695 31.700 -0.575 0.000 0.884 278 D N -3.687 116.739 120.400 0.044 0.000 2.514 278 D HA 0.086 4.724 4.640 -0.004 0.000 0.225 278 D C 1.717 178.019 176.300 0.004 0.000 1.159 278 D CA 0.115 54.155 54.000 0.067 0.000 0.823 278 D CB -1.198 39.697 40.800 0.158 0.000 1.097 278 D HN 0.001 nan 8.370 nan 0.000 0.519 279 G N -0.366 108.380 108.800 -0.089 0.000 2.848 279 G HA2 0.082 4.040 3.960 -0.004 0.000 0.208 279 G HA3 0.082 4.040 3.960 -0.004 0.000 0.208 279 G C -0.139 174.136 174.900 -1.041 0.000 1.152 279 G CA 0.045 44.706 45.100 -0.732 0.000 0.789 279 G HN 0.214 nan 8.290 nan 0.000 0.531 280 F N 0.694 120.477 119.950 -0.278 0.000 2.619 280 F HA 0.547 5.072 4.527 -0.004 0.000 0.382 280 F C 0.873 176.523 175.800 -0.249 0.000 1.466 280 F CA -1.685 56.149 58.000 -0.276 0.000 1.137 280 F CB 0.184 39.016 39.000 -0.281 0.000 1.205 280 F HN 0.108 nan 8.300 nan 0.000 0.525 281 A N 0.837 123.562 122.820 -0.158 0.000 2.584 281 A HA 0.394 4.711 4.320 -0.004 0.000 0.239 281 A C 0.918 178.344 177.584 -0.264 0.000 1.043 281 A CA 0.791 52.698 52.037 -0.216 0.000 0.756 281 A CB -0.180 18.677 19.000 -0.237 0.000 0.963 281 A HN 0.607 nan 8.150 nan 0.000 0.511 282 G N 1.398 110.012 108.800 -0.310 0.000 2.384 282 G HA2 0.547 4.505 3.960 -0.004 0.000 0.316 282 G HA3 0.547 4.505 3.960 -0.004 0.000 0.316 282 G C -0.768 174.026 174.900 -0.177 0.000 1.160 282 G CA -0.472 44.563 45.100 -0.109 0.000 0.936 282 G HN 0.463 nan 8.290 nan 0.000 0.455 283 F N 4.350 124.463 119.950 0.270 0.000 2.404 283 F HA 0.308 4.833 4.527 -0.004 0.000 0.358 283 F C -1.441 174.579 175.800 0.367 0.000 1.120 283 F CA -2.471 55.725 58.000 0.327 0.000 1.144 283 F CB 1.884 41.121 39.000 0.395 0.000 1.133 283 F HN 0.256 nan 8.300 nan 0.000 0.495 284 P HA -0.006 nan 4.420 nan 0.000 0.263 284 P C -0.460 176.972 177.300 0.219 0.000 1.195 284 P CA 0.176 63.319 63.100 0.073 0.000 0.762 284 P CB 1.087 32.815 31.700 0.047 0.000 0.799 285 c N 2.561 121.311 118.600 0.249 0.000 3.173 285 c HA 0.600 5.168 4.570 -0.004 0.000 0.310 285 c C 1.959 176.104 174.090 0.091 0.000 1.306 285 c CA 0.219 56.666 56.329 0.196 0.000 1.426 285 c CB 1.169 43.820 42.510 0.234 0.000 1.800 285 c HN 0.680 nan 8.230 nan 0.000 0.470 286 A N 1.953 124.776 122.820 0.006 0.000 1.940 286 A HA 0.196 4.513 4.320 -0.004 0.000 0.219 286 A C 0.999 178.533 177.584 -0.083 0.000 1.176 286 A CA 2.328 54.350 52.037 -0.025 0.000 0.631 286 A CB -0.469 18.509 19.000 -0.036 0.000 0.814 286 A HN 1.831 nan 8.150 nan 0.000 0.446 287 S N -5.053 110.504 115.700 -0.237 0.000 2.757 287 S HA 0.431 4.898 4.470 -0.004 0.000 0.285 287 S C 0.275 174.364 174.600 -0.852 0.000 1.196 287 S CA 0.092 58.021 58.200 -0.451 0.000 0.856 287 S CB -0.033 63.043 63.200 -0.206 0.000 1.212 287 S HN 0.278 nan 8.310 nan 0.000 0.516 288 Y N 2.174 121.955 120.300 -0.865 0.000 2.314 288 Y HA 0.123 4.671 4.550 -0.004 0.000 0.294 288 Y C 1.906 177.726 175.900 -0.134 0.000 1.119 288 Y CA 1.935 59.731 58.100 -0.507 0.000 1.179 288 Y CB -0.896 37.459 38.460 -0.175 0.000 1.025 288 Y HN 0.806 nan 8.280 nan 0.000 0.541 289 N N -0.785 117.824 118.700 -0.151 0.000 2.188 289 N HA -0.149 4.589 4.740 -0.004 0.000 0.184 289 N C 1.647 177.052 175.510 -0.174 0.000 1.018 289 N CA 1.506 54.464 53.050 -0.153 0.000 0.858 289 N CB -0.649 37.798 38.487 -0.067 0.000 0.989 289 N HN 0.150 nan 8.380 nan 0.000 0.426 290 V N 0.530 120.352 119.914 -0.153 0.000 2.358 290 V HA -0.167 3.951 4.120 -0.004 0.000 0.246 290 V C 1.881 177.904 176.094 -0.118 0.000 1.047 290 V CA 1.258 63.488 62.300 -0.116 0.000 1.035 290 V CB -0.781 30.993 31.823 -0.082 0.000 0.658 290 V HN 0.275 nan 8.190 nan 0.000 0.452 291 F N 2.465 122.252 119.950 -0.271 0.000 2.134 291 F HA -0.219 4.306 4.527 -0.004 0.000 0.299 291 F C 2.503 178.140 175.800 -0.272 0.000 1.097 291 F CA 2.118 59.987 58.000 -0.219 0.000 1.264 291 F CB -0.634 38.275 39.000 -0.153 0.000 1.001 291 F HN 0.292 nan 8.300 nan 0.000 0.479 292 T N -1.813 112.440 114.554 -0.502 0.000 3.055 292 T HA 0.189 4.537 4.350 -0.004 0.000 0.265 292 T C 1.791 176.295 174.700 -0.326 0.000 1.111 292 T CA 0.480 62.275 62.100 -0.508 0.000 1.118 292 T CB -0.694 67.904 68.868 -0.451 0.000 0.909 292 T HN 0.270 nan 8.240 nan 0.000 0.501 293 A N 1.803 124.476 122.820 -0.246 0.000 2.261 293 A HA 0.210 4.528 4.320 -0.004 0.000 0.208 293 A C 0.988 178.477 177.584 -0.159 0.000 1.223 293 A CA -0.116 51.826 52.037 -0.159 0.000 0.833 293 A CB -0.760 18.173 19.000 -0.111 0.000 0.830 293 A HN 0.498 nan 8.150 nan 0.000 0.483 294 N N -0.947 117.607 118.700 -0.243 0.000 2.747 294 N HA -0.157 4.580 4.740 -0.004 0.000 0.249 294 N C 0.316 175.745 175.510 -0.135 0.000 1.107 294 N CA 1.532 54.441 53.050 -0.235 0.000 0.707 294 N CB -1.188 37.190 38.487 -0.181 0.000 1.054 294 N HN 0.742 nan 8.380 nan 0.000 0.555 295 K N -1.049 119.285 120.400 -0.110 0.000 2.387 295 K HA 0.287 4.605 4.320 -0.004 0.000 0.203 295 K C 0.260 176.872 176.600 0.020 0.000 1.030 295 K CA 0.091 56.357 56.287 -0.035 0.000 1.099 295 K CB 0.697 33.176 32.500 -0.036 0.000 0.863 295 K HN 0.192 nan 8.250 nan 0.000 0.529 296 c N 1.254 119.882 118.600 0.046 0.000 2.660 296 c HA 0.380 4.948 4.570 -0.004 0.000 0.265 296 c C -0.547 173.644 174.090 0.169 0.000 1.573 296 c CA -0.817 55.613 56.329 0.170 0.000 1.751 296 c CB -1.360 41.343 42.510 0.322 0.000 3.033 296 c HN 0.275 nan 8.230 nan 0.000 0.511 297 F N 2.401 122.280 119.950 -0.118 0.000 2.563 297 F HA 0.779 5.304 4.527 -0.004 0.000 0.316 297 F C -2.299 173.495 175.800 -0.009 0.000 1.076 297 F CA -1.812 56.071 58.000 -0.195 0.000 0.921 297 F CB 1.436 40.193 39.000 -0.405 0.000 1.209 297 F HN 0.014 nan 8.300 nan 0.000 0.462 298 P HA 0.309 nan 4.420 nan 0.000 0.323 298 P C -0.664 176.657 177.300 0.035 0.000 1.309 298 P CA -0.378 62.238 63.100 -0.806 0.000 0.739 298 P CB 0.345 31.547 31.700 -0.829 0.000 1.454 299 c N 0.727 119.416 118.600 0.147 0.000 2.775 299 c HA 0.216 4.784 4.570 -0.004 0.000 0.391 299 c C -1.491 172.646 174.090 0.078 0.000 1.295 299 c CA -0.306 56.090 56.329 0.112 0.000 2.119 299 c CB -1.332 41.156 42.510 -0.036 0.000 2.705 299 c HN 0.535 nan 8.230 nan 0.000 0.710 300 P HA 0.191 nan 4.420 nan 0.000 0.278 300 P C -0.824 176.515 177.300 0.066 0.000 1.258 300 P CA -0.150 63.004 63.100 0.090 0.000 0.811 300 P CB 0.543 32.320 31.700 0.128 0.000 1.063 301 S N -0.360 115.369 115.700 0.048 0.000 2.429 301 S HA 0.484 4.952 4.470 -0.004 0.000 0.292 301 S C 1.055 175.685 174.600 0.049 0.000 1.183 301 S CA 0.316 58.536 58.200 0.034 0.000 1.088 301 S CB -0.554 62.658 63.200 0.020 0.000 1.018 301 S HN 0.883 nan 8.310 nan 0.000 0.511 302 G N 1.729 110.566 108.800 0.061 0.000 4.373 302 G HA2 0.464 4.421 3.960 -0.004 0.000 0.195 302 G HA3 0.464 4.421 3.960 -0.004 0.000 0.195 302 G C 0.360 175.355 174.900 0.157 0.000 1.377 302 G CA 0.101 45.251 45.100 0.084 0.000 0.858 302 G HN 2.011 nan 8.290 nan 0.000 0.307 303 G N -1.583 107.323 108.800 0.177 0.000 2.392 303 G HA2 0.359 4.316 3.960 -0.004 0.000 0.677 303 G HA3 0.359 4.316 3.960 -0.004 0.000 0.677 303 G C -0.632 174.300 174.900 0.054 0.000 1.334 303 G CA -0.018 45.162 45.100 0.133 0.000 0.961 303 G HN 1.294 nan 8.290 nan 0.000 0.616 304 c N 2.988 121.505 118.600 -0.137 0.000 2.307 304 c HA 0.710 5.277 4.570 -0.004 0.000 0.340 304 c C -1.248 172.547 174.090 -0.491 0.000 1.275 304 c CA -0.868 55.240 56.329 -0.369 0.000 1.811 304 c CB 1.021 43.230 42.510 -0.501 0.000 2.372 304 c HN 0.677 nan 8.230 nan 0.000 0.531 305 P HA 0.049 nan 4.420 nan 0.000 0.269 305 P C -0.920 176.227 177.300 -0.255 0.000 1.209 305 P CA 0.090 62.790 63.100 -0.667 0.000 0.776 305 P CB 0.570 31.659 31.700 -1.019 0.000 0.876 306 Q N 1.862 121.592 119.800 -0.118 0.000 2.304 306 Q HA 0.216 4.554 4.340 -0.004 0.000 0.260 306 Q C 0.382 176.145 176.000 -0.394 0.000 0.965 306 Q CA -0.206 55.521 55.803 -0.126 0.000 0.898 306 Q CB 0.793 29.541 28.738 0.017 0.000 1.196 306 Q HN 0.569 nan 8.270 nan 0.000 0.402 307 M N 1.816 121.005 119.600 -0.685 0.000 2.239 307 M HA 0.313 4.790 4.480 -0.004 0.000 0.348 307 M C 0.497 176.350 176.300 -0.746 0.000 1.239 307 M CA 1.336 55.798 55.300 -1.396 0.000 1.114 307 M CB 0.119 32.112 32.600 -1.012 0.000 1.641 307 M HN 0.842 nan 8.290 nan 0.000 0.453 308 G N 2.709 111.135 108.800 -0.623 0.000 2.443 308 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.209 308 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.209 308 G C -0.027 174.585 174.900 -0.479 0.000 1.176 308 G CA 0.313 45.094 45.100 -0.532 0.000 1.074 308 G HN 0.893 nan 8.290 nan 0.000 0.577 309 H N 0.045 118.582 119.070 -0.890 0.000 2.491 309 H HA 0.152 4.706 4.556 -0.004 0.000 0.290 309 H C 1.794 176.745 175.328 -0.629 0.000 1.050 309 H CA 2.350 57.914 56.048 -0.807 0.000 1.309 309 H CB -0.074 29.084 29.762 -1.007 0.000 1.392 309 H HN 0.425 nan 8.280 nan 0.000 0.554 310 Y N -1.547 118.633 120.300 -0.201 0.000 2.636 310 Y HA 0.407 4.955 4.550 -0.004 0.000 0.260 310 Y C 1.922 177.796 175.900 -0.044 0.000 1.177 310 Y CA 0.280 58.307 58.100 -0.121 0.000 1.209 310 Y CB 0.058 38.490 38.460 -0.047 0.000 1.166 310 Y HN 0.249 nan 8.280 nan 0.000 0.531 311 A N 0.518 123.388 122.820 0.084 0.000 2.019 311 A HA -0.196 4.121 4.320 -0.004 0.000 0.219 311 A C 2.021 179.807 177.584 0.336 0.000 1.164 311 A CA 1.929 54.108 52.037 0.237 0.000 0.644 311 A CB -0.424 18.780 19.000 0.340 0.000 0.805 311 A HN 0.550 nan 8.150 nan 0.000 0.449 312 D N -0.409 120.155 120.400 0.274 0.000 2.312 312 D HA -0.137 4.500 4.640 -0.004 0.000 0.211 312 D C 1.514 177.795 176.300 -0.033 0.000 0.964 312 D CA 0.505 54.575 54.000 0.117 0.000 0.877 312 D CB -0.486 40.398 40.800 0.141 0.000 0.924 312 D HN 0.477 nan 8.370 nan 0.000 0.515 313 R N -0.641 119.894 120.500 0.058 0.000 2.323 313 R HA -0.032 4.306 4.340 -0.004 0.000 0.198 313 R C 0.008 176.345 176.300 0.062 0.000 0.988 313 R CA -0.189 55.939 56.100 0.047 0.000 1.041 313 R CB -0.331 30.029 30.300 0.099 0.000 0.926 313 R HN 0.189 nan 8.270 nan 0.000 0.476 314 Y N 3.398 123.647 120.300 -0.085 0.000 2.393 314 Y HA 0.115 4.662 4.550 -0.004 0.000 0.338 314 Y C -1.513 174.309 175.900 -0.130 0.000 1.029 314 Y CA -3.440 54.604 58.100 -0.093 0.000 1.239 314 Y CB 0.965 39.377 38.460 -0.081 0.000 1.170 314 Y HN -0.089 nan 8.280 nan 0.000 0.515 315 P HA -0.126 nan 4.420 nan 0.000 0.215 315 P C 1.034 177.960 177.300 -0.623 0.000 1.153 315 P CA 1.979 64.808 63.100 -0.452 0.000 0.853 315 P CB 0.115 31.627 31.700 -0.314 0.000 0.788 316 G N 0.543 108.641 108.800 -1.170 0.000 3.124 316 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.212 316 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.212 316 G C 1.456 176.137 174.900 -0.366 0.000 1.181 316 G CA 0.149 44.838 45.100 -0.685 0.000 0.803 316 G HN 0.408 nan 8.290 nan 0.000 0.529 317 K N 0.442 120.654 120.400 -0.313 0.000 2.020 317 K HA -0.159 4.159 4.320 -0.004 0.000 0.212 317 K C 1.758 178.348 176.600 -0.017 0.000 1.050 317 K CA 1.879 58.158 56.287 -0.014 0.000 0.929 317 K CB -0.977 31.226 32.500 -0.496 0.000 0.714 317 K HN 0.186 nan 8.250 nan 0.000 0.443 318 T N -1.924 112.503 114.554 -0.211 0.000 3.312 318 T HA 0.197 4.545 4.350 -0.004 0.000 0.251 318 T C 0.586 175.203 174.700 -0.139 0.000 1.012 318 T CA -0.201 61.735 62.100 -0.273 0.000 0.925 318 T CB -0.402 68.250 68.868 -0.360 0.000 1.049 318 T HN 0.319 nan 8.240 nan 0.000 0.583 319 N N 0.879 119.551 118.700 -0.046 0.000 2.446 319 N HA 0.092 4.830 4.740 -0.004 0.000 0.179 319 N C -0.230 175.300 175.510 0.034 0.000 1.054 319 N CA 0.225 53.263 53.050 -0.019 0.000 0.905 319 N CB 0.264 38.739 38.487 -0.019 0.000 0.973 319 N HN 0.413 nan 8.380 nan 0.000 0.448 320 D N -0.512 119.943 120.400 0.092 0.000 2.623 320 D HA 0.127 4.764 4.640 -0.004 0.000 0.241 320 D C -1.152 175.271 176.300 0.205 0.000 1.241 320 D CA -0.706 53.365 54.000 0.118 0.000 0.788 320 D CB 1.728 42.584 40.800 0.093 0.000 1.413 320 D HN -0.148 nan 8.370 nan 0.000 0.429 321 V N -0.278 119.753 119.914 0.195 0.000 2.686 321 V HA 0.795 4.912 4.120 -0.004 0.000 0.295 321 V C 1.339 177.507 176.094 0.123 0.000 1.057 321 V CA 0.190 62.616 62.300 0.210 0.000 1.012 321 V CB 0.834 32.750 31.823 0.156 0.000 1.006 321 V HN 1.131 nan 8.190 nan 0.000 0.477 322 G N 2.086 110.947 108.800 0.101 0.000 2.179 322 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.257 322 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.257 322 G C 0.090 175.010 174.900 0.033 0.000 1.010 322 G CA 0.519 45.659 45.100 0.065 0.000 0.736 322 G HN 1.050 nan 8.290 nan 0.000 0.513 323 Q N 0.215 120.037 119.800 0.035 0.000 2.262 323 Q HA 0.316 4.654 4.340 -0.004 0.000 0.272 323 Q C 0.346 176.186 176.000 -0.266 0.000 1.076 323 Q CA 0.418 56.166 55.803 -0.091 0.000 0.905 323 Q CB 0.568 29.328 28.738 0.036 0.000 1.182 323 Q HN 0.457 nan 8.270 nan 0.000 0.390 324 K N 2.922 123.114 120.400 -0.346 0.000 2.258 324 K HA 0.361 4.678 4.320 -0.004 0.000 0.284 324 K C -0.881 175.268 176.600 -0.752 0.000 1.051 324 K CA -0.114 55.959 56.287 -0.356 0.000 0.923 324 K CB 0.732 33.131 32.500 -0.168 0.000 1.046 324 K HN 0.332 nan 8.250 nan 0.000 0.474 325 F N 2.109 121.832 119.950 -0.378 0.000 2.507 325 F HA 0.356 4.881 4.527 -0.004 0.000 0.325 325 F C -0.377 175.141 175.800 -0.470 0.000 1.116 325 F CA -0.826 56.979 58.000 -0.325 0.000 0.930 325 F CB 1.040 39.800 39.000 -0.401 0.000 1.146 325 F HN 0.368 nan 8.300 nan 0.000 0.447 326 Y N 3.643 124.019 120.300 0.127 0.000 2.457 326 Y HA 0.830 5.377 4.550 -0.004 0.000 0.333 326 Y C -0.025 175.653 175.900 -0.371 0.000 1.119 326 Y CA -1.054 56.982 58.100 -0.108 0.000 1.143 326 Y CB 1.790 40.090 38.460 -0.266 0.000 1.230 326 Y HN 0.535 nan 8.280 nan 0.000 0.469 327 L N -1.285 119.819 121.223 -0.199 0.000 3.119 327 L HA 0.743 5.081 4.340 -0.004 0.000 0.283 327 L C -2.224 174.779 176.870 0.221 0.000 1.028 327 L CA -1.106 53.749 54.840 0.024 0.000 0.975 327 L CB 2.409 44.544 42.059 0.126 0.000 1.543 327 L HN 0.308 nan 8.230 nan 0.000 0.390 328 D N 0.233 120.801 120.400 0.281 0.000 2.732 328 D HA 0.753 5.391 4.640 -0.004 0.000 0.229 328 D C -0.878 175.477 176.300 0.092 0.000 1.152 328 D CA 0.139 54.286 54.000 0.244 0.000 0.854 328 D CB 2.603 43.609 40.800 0.343 0.000 1.590 328 D HN 0.940 nan 8.370 nan 0.000 0.468 329 T N -2.525 112.065 114.554 0.060 0.000 2.693 329 T HA 0.761 5.108 4.350 -0.004 0.000 0.278 329 T C 0.507 175.313 174.700 0.177 0.000 0.994 329 T CA -1.021 61.101 62.100 0.036 0.000 1.033 329 T CB 1.199 69.958 68.868 -0.182 0.000 1.342 329 T HN 0.262 nan 8.240 nan 0.000 0.538 330 G N -0.300 108.684 108.800 0.307 0.000 2.504 330 G HA2 0.404 4.362 3.960 -0.004 0.000 0.288 330 G HA3 0.404 4.362 3.960 -0.004 0.000 0.288 330 G C 0.531 175.720 174.900 0.482 0.000 1.182 330 G CA -0.253 45.035 45.100 0.314 0.000 0.894 330 G HN 0.854 nan 8.290 nan 0.000 0.521 331 D N -0.316 120.257 120.400 0.289 0.000 2.183 331 D HA 0.165 4.803 4.640 -0.004 0.000 0.205 331 D C 1.114 177.586 176.300 0.286 0.000 0.962 331 D CA 0.926 55.095 54.000 0.281 0.000 0.849 331 D CB 0.295 41.195 40.800 0.167 0.000 0.978 331 D HN 0.478 nan 8.370 nan 0.000 0.488 332 A N 0.259 123.122 122.820 0.071 0.000 2.437 332 A HA 0.494 4.811 4.320 -0.004 0.000 0.292 332 A C -0.350 176.847 177.584 -0.645 0.000 1.173 332 A CA -0.521 51.457 52.037 -0.098 0.000 0.785 332 A CB 1.686 20.660 19.000 -0.044 0.000 1.351 332 A HN 0.049 nan 8.150 nan 0.000 0.431 333 S N 0.781 116.036 115.700 -0.741 0.000 2.563 333 S HA 0.333 4.800 4.470 -0.004 0.000 0.284 333 S C 0.318 174.642 174.600 -0.460 0.000 1.331 333 S CA 0.647 58.278 58.200 -0.948 0.000 1.047 333 S CB -0.317 62.662 63.200 -0.368 0.000 0.859 333 S HN 1.505 nan 8.310 nan 0.000 0.514 334 N N 2.280 120.713 118.700 -0.446 0.000 2.596 334 N HA -0.151 4.586 4.740 -0.004 0.000 0.274 334 N C -0.382 175.070 175.510 -0.097 0.000 1.258 334 N CA 0.279 53.276 53.050 -0.088 0.000 0.636 334 N CB -1.716 36.787 38.487 0.027 0.000 0.928 334 N HN 0.559 nan 8.380 nan 0.000 0.540 335 F N 0.509 120.604 119.950 0.242 0.000 2.699 335 F HA 0.246 4.771 4.527 -0.003 0.000 0.298 335 F C 1.981 177.736 175.800 -0.074 0.000 1.154 335 F CA 0.862 58.996 58.000 0.222 0.000 1.457 335 F CB -0.094 39.186 39.000 0.467 0.000 1.106 335 F HN 0.520 nan 8.300 nan 0.000 0.585 336 A N 1.163 123.844 122.820 -0.232 0.000 2.462 336 A HA 0.519 4.837 4.320 -0.004 0.000 0.243 336 A C 0.410 177.544 177.584 -0.750 0.000 1.076 336 A CA -0.143 51.298 52.037 -0.994 0.000 0.773 336 A CB 0.278 18.704 19.000 -0.957 0.000 1.010 336 A HN 0.120 nan 8.150 nan 0.000 0.493 337 R N 0.990 120.875 120.500 -1.026 0.000 2.698 337 R HA 0.375 4.713 4.340 -0.004 0.000 0.275 337 R C -1.721 174.124 176.300 -0.759 0.000 1.001 337 R CA -0.450 55.333 56.100 -0.528 0.000 0.896 337 R CB 1.442 31.646 30.300 -0.160 0.000 1.218 337 R HN 0.886 nan 8.270 nan 0.000 0.462 338 W N 2.651 123.987 121.300 0.059 0.000 2.463 338 W HA 0.398 5.056 4.660 -0.004 0.000 0.316 338 W C 0.402 176.927 176.519 0.011 0.000 1.004 338 W CA -0.697 56.663 57.345 0.027 0.000 1.309 338 W CB 1.486 30.984 29.460 0.063 0.000 1.288 338 W HN 0.300 nan 8.180 nan 0.000 0.423 339 R N 2.666 123.234 120.500 0.113 0.000 2.438 339 R HA 0.313 4.651 4.340 -0.004 0.000 0.287 339 R C -1.280 174.856 176.300 -0.273 0.000 1.077 339 R CA 0.359 56.462 56.100 0.004 0.000 1.034 339 R CB 0.615 30.974 30.300 0.098 0.000 0.993 339 R HN 0.367 nan 8.270 nan 0.000 0.459 340 Y N 1.913 121.953 120.300 -0.433 0.000 2.598 340 Y HA 0.384 4.932 4.550 -0.004 0.000 0.340 340 Y C -0.218 175.126 175.900 -0.926 0.000 1.038 340 Y CA -0.760 57.039 58.100 -0.502 0.000 1.100 340 Y CB 1.902 40.013 38.460 -0.582 0.000 1.281 340 Y HN 0.439 nan 8.280 nan 0.000 0.488 341 K N 1.085 121.213 120.400 -0.453 0.000 2.324 341 K HA 0.808 5.126 4.320 -0.004 0.000 0.253 341 K C -2.099 174.403 176.600 -0.163 0.000 0.932 341 K CA -0.596 55.432 56.287 -0.432 0.000 0.799 341 K CB 1.597 33.974 32.500 -0.206 0.000 1.154 341 K HN 0.488 nan 8.250 nan 0.000 0.425 342 V N 2.238 122.087 119.914 -0.109 0.000 2.760 342 V HA 0.386 4.504 4.120 -0.004 0.000 0.309 342 V C -1.126 175.018 176.094 0.082 0.000 1.077 342 V CA -0.871 61.457 62.300 0.047 0.000 0.910 342 V CB 2.198 34.098 31.823 0.128 0.000 1.008 342 V HN 0.848 nan 8.190 nan 0.000 0.424 343 S N 3.167 118.930 115.700 0.105 0.000 2.498 343 S HA 0.704 5.172 4.470 -0.004 0.000 0.317 343 S C -0.533 174.133 174.600 0.110 0.000 1.090 343 S CA -0.618 57.634 58.200 0.087 0.000 1.089 343 S CB 1.703 64.937 63.200 0.056 0.000 0.997 343 S HN 0.454 nan 8.310 nan 0.000 0.470 344 V N 2.905 122.893 119.914 0.123 0.000 2.483 344 V HA 0.547 4.665 4.120 -0.004 0.000 0.295 344 V C 0.095 176.222 176.094 0.054 0.000 1.035 344 V CA -0.493 61.885 62.300 0.131 0.000 0.896 344 V CB 1.893 33.863 31.823 0.244 0.000 0.986 344 V HN 0.862 nan 8.190 nan 0.000 0.447 345 T N 6.224 120.782 114.554 0.006 0.000 2.791 345 T HA 0.592 4.939 4.350 -0.004 0.000 0.288 345 T C -0.241 174.417 174.700 -0.071 0.000 0.999 345 T CA -0.217 61.858 62.100 -0.042 0.000 0.952 345 T CB 0.608 69.452 68.868 -0.040 0.000 0.938 345 T HN 0.343 nan 8.240 nan 0.000 0.444 346 L N 2.954 124.140 121.223 -0.061 0.000 2.421 346 L HA 0.730 5.067 4.340 -0.004 0.000 0.263 346 L C 0.600 177.413 176.870 -0.095 0.000 1.122 346 L CA -0.483 54.309 54.840 -0.079 0.000 0.804 346 L CB 1.193 43.245 42.059 -0.011 0.000 1.150 346 L HN 0.713 nan 8.230 nan 0.000 0.457 347 S N -0.283 115.346 115.700 -0.118 0.000 2.570 347 S HA 0.940 5.408 4.470 -0.004 0.000 0.270 347 S C -0.370 174.172 174.600 -0.096 0.000 1.149 347 S CA -0.115 58.027 58.200 -0.097 0.000 0.837 347 S CB 2.124 65.265 63.200 -0.097 0.000 1.124 347 S HN 1.237 nan 8.310 nan 0.000 0.465 348 G N 1.542 110.298 108.800 -0.074 0.000 2.358 348 G HA2 0.059 4.017 3.960 -0.004 0.000 0.198 348 G HA3 0.059 4.017 3.960 -0.004 0.000 0.198 348 G C -1.050 173.809 174.900 -0.070 0.000 1.220 348 G CA -0.251 44.808 45.100 -0.068 0.000 1.187 348 G HN 0.986 nan 8.290 nan 0.000 0.544 349 K N 1.050 121.399 120.400 -0.085 0.000 2.123 349 K HA 0.553 4.871 4.320 -0.004 0.000 0.259 349 K C 0.370 176.908 176.600 -0.103 0.000 0.960 349 K CA -0.555 55.687 56.287 -0.075 0.000 0.872 349 K CB 1.197 33.664 32.500 -0.055 0.000 1.079 349 K HN 0.650 nan 8.250 nan 0.000 0.440 350 K N 3.721 124.079 120.400 -0.071 0.000 2.402 350 K HA 0.069 4.386 4.320 -0.004 0.000 0.285 350 K C -1.064 175.489 176.600 -0.078 0.000 1.054 350 K CA -0.225 56.024 56.287 -0.064 0.000 1.001 350 K CB 0.481 32.960 32.500 -0.034 0.000 0.946 350 K HN 0.412 nan 8.250 nan 0.000 0.473 351 V N 2.977 122.823 119.914 -0.114 0.000 3.105 351 V HA 0.452 4.569 4.120 -0.004 0.000 0.311 351 V C -1.153 174.894 176.094 -0.078 0.000 1.287 351 V CA -0.609 61.617 62.300 -0.123 0.000 1.066 351 V CB 2.857 34.501 31.823 -0.298 0.000 1.105 351 V HN 0.887 nan 8.190 nan 0.000 0.462 352 T N 1.674 116.209 114.554 -0.033 0.000 2.864 352 T HA 0.791 5.139 4.350 -0.004 0.000 0.299 352 T C -0.138 174.568 174.700 0.010 0.000 1.011 352 T CA 0.246 62.333 62.100 -0.022 0.000 0.975 352 T CB 0.859 69.717 68.868 -0.016 0.000 0.962 352 T HN 1.190 nan 8.240 nan 0.000 0.448 353 G N 1.349 110.128 108.800 -0.035 0.000 2.782 353 G HA2 0.558 4.516 3.960 -0.004 0.000 0.304 353 G HA3 0.558 4.516 3.960 -0.004 0.000 0.304 353 G C -1.744 173.004 174.900 -0.252 0.000 1.315 353 G CA -0.672 44.451 45.100 0.038 0.000 0.791 353 G HN 0.637 nan 8.290 nan 0.000 0.519 354 H N -0.266 118.663 119.070 -0.235 0.000 2.495 354 H HA 0.492 5.046 4.556 -0.004 0.000 0.348 354 H C -0.538 174.717 175.328 -0.122 0.000 1.113 354 H CA -0.198 55.666 56.048 -0.308 0.000 1.195 354 H CB 2.271 31.651 29.762 -0.638 0.000 1.521 354 H HN 0.575 nan 8.280 nan 0.000 0.509 355 I N 0.726 121.348 120.570 0.087 0.000 2.433 355 I HA 0.473 4.641 4.170 -0.004 0.000 0.292 355 I C -1.341 174.777 176.117 0.003 0.000 1.001 355 I CA -1.015 60.289 61.300 0.005 0.000 1.119 355 I CB 1.343 39.420 38.000 0.128 0.000 1.289 355 I HN 0.126 nan 8.210 nan 0.000 0.438 356 L N 6.470 127.624 121.223 -0.114 0.000 2.354 356 L HA 0.718 5.055 4.340 -0.004 0.000 0.269 356 L C -0.258 176.582 176.870 -0.050 0.000 1.005 356 L CA -0.807 54.008 54.840 -0.042 0.000 0.819 356 L CB 1.947 43.984 42.059 -0.038 0.000 1.311 356 L HN 0.442 nan 8.230 nan 0.000 0.423 357 V N 0.450 120.397 119.914 0.054 0.000 2.769 357 V HA 0.727 4.845 4.120 -0.004 0.000 0.312 357 V C -0.492 175.644 176.094 0.071 0.000 1.061 357 V CA -0.414 61.957 62.300 0.118 0.000 0.931 357 V CB 2.355 34.320 31.823 0.236 0.000 1.010 357 V HN 0.833 nan 8.190 nan 0.000 0.433 358 S N 4.279 120.032 115.700 0.088 0.000 2.521 358 S HA 0.747 5.215 4.470 -0.004 0.000 0.295 358 S C -0.795 173.801 174.600 -0.007 0.000 1.098 358 S CA -0.559 57.653 58.200 0.021 0.000 0.999 358 S CB 1.465 64.710 63.200 0.074 0.000 1.034 358 S HN 0.486 nan 8.310 nan 0.000 0.483 359 L N 2.329 123.422 121.223 -0.216 0.000 2.334 359 L HA 0.686 5.024 4.340 -0.004 0.000 0.275 359 L C -1.274 175.207 176.870 -0.649 0.000 1.036 359 L CA -0.619 54.060 54.840 -0.268 0.000 0.807 359 L CB 0.738 42.615 42.059 -0.302 0.000 1.231 359 L HN 0.546 nan 8.230 nan 0.000 0.438 360 F N 0.332 120.184 119.950 -0.163 0.000 2.562 360 F HA 0.731 5.255 4.527 -0.005 0.000 0.319 360 F C 0.448 176.180 175.800 -0.113 0.000 1.154 360 F CA -0.475 57.454 58.000 -0.118 0.000 0.931 360 F CB 2.227 41.167 39.000 -0.100 0.000 1.198 360 F HN 0.479 nan 8.300 nan 0.000 0.444 361 G N 1.646 110.443 108.800 -0.004 0.000 2.727 361 G HA2 0.166 4.124 3.960 -0.004 0.000 0.289 361 G HA3 0.166 4.124 3.960 -0.004 0.000 0.289 361 G C 0.106 175.002 174.900 -0.008 0.000 1.418 361 G CA -0.801 44.281 45.100 -0.030 0.000 0.818 361 G HN 0.521 nan 8.290 nan 0.000 0.486 362 N N -0.372 118.319 118.700 -0.014 0.000 2.309 362 N HA -0.105 4.632 4.740 -0.004 0.000 0.182 362 N C 1.351 176.850 175.510 -0.018 0.000 1.018 362 N CA 0.984 54.034 53.050 -0.001 0.000 0.876 362 N CB 0.162 38.652 38.487 0.005 0.000 0.972 362 N HN 0.483 nan 8.380 nan 0.000 0.434 363 K N 0.129 120.502 120.400 -0.045 0.000 2.211 363 K HA 0.181 4.499 4.320 -0.004 0.000 0.201 363 K C 1.041 177.595 176.600 -0.077 0.000 1.052 363 K CA 0.805 57.053 56.287 -0.064 0.000 0.973 363 K CB 0.415 32.856 32.500 -0.097 0.000 0.766 363 K HN 0.320 nan 8.250 nan 0.000 0.466 364 G N 0.581 109.326 108.800 -0.091 0.000 2.427 364 G HA2 0.156 4.113 3.960 -0.004 0.000 0.306 364 G HA3 0.156 4.113 3.960 -0.004 0.000 0.306 364 G C -1.780 173.018 174.900 -0.169 0.000 1.280 364 G CA -0.717 44.321 45.100 -0.103 0.000 0.837 364 G HN 0.302 nan 8.290 nan 0.000 0.482 365 N N -2.077 116.480 118.700 -0.239 0.000 3.283 365 N HA 0.810 5.548 4.740 -0.004 0.000 0.338 365 N C -0.247 175.032 175.510 -0.385 0.000 1.517 365 N CA 0.260 52.996 53.050 -0.523 0.000 0.733 365 N CB 2.007 40.019 38.487 -0.791 0.000 1.797 365 N HN 1.007 nan 8.380 nan 0.000 0.637 366 S N -2.039 113.393 115.700 -0.447 0.000 2.705 366 S HA 0.498 4.965 4.470 -0.004 0.000 0.280 366 S C -1.123 173.341 174.600 -0.225 0.000 1.174 366 S CA -1.150 56.920 58.200 -0.218 0.000 0.823 366 S CB 1.038 64.184 63.200 -0.089 0.000 1.162 366 S HN 0.580 nan 8.310 nan 0.000 0.487 367 K N 0.702 120.969 120.400 -0.222 0.000 2.276 367 K HA 0.223 4.541 4.320 -0.004 0.000 0.259 367 K C -0.096 176.157 176.600 -0.579 0.000 1.001 367 K CA -0.194 55.838 56.287 -0.425 0.000 0.927 367 K CB 0.231 32.359 32.500 -0.621 0.000 0.969 367 K HN 0.527 nan 8.250 nan 0.000 0.490 368 Q N 1.351 120.851 119.800 -0.501 0.000 2.314 368 Q HA 0.165 4.502 4.340 -0.004 0.000 0.258 368 Q C -1.053 174.535 176.000 -0.688 0.000 0.954 368 Q CA 0.123 55.691 55.803 -0.391 0.000 0.890 368 Q CB 0.522 29.123 28.738 -0.229 0.000 1.210 368 Q HN 0.357 nan 8.270 nan 0.000 0.410 369 Y N 0.053 120.159 120.300 -0.325 0.000 2.549 369 Y HA 0.255 4.803 4.550 -0.003 0.000 0.339 369 Y C -0.075 175.730 175.900 -0.157 0.000 1.053 369 Y CA -0.946 56.929 58.100 -0.375 0.000 1.105 369 Y CB 1.679 39.579 38.460 -0.932 0.000 1.258 369 Y HN 0.542 nan 8.280 nan 0.000 0.478 370 E N 2.115 122.370 120.200 0.091 0.000 2.174 370 E HA 0.264 4.612 4.350 -0.004 0.000 0.282 370 E C -0.258 176.447 176.600 0.175 0.000 0.992 370 E CA -0.241 56.227 56.400 0.113 0.000 0.803 370 E CB 0.703 30.463 29.700 0.101 0.000 1.090 370 E HN 0.595 nan 8.360 nan 0.000 0.396 371 I N 4.461 125.151 120.570 0.200 0.000 3.081 371 I HA 0.188 4.355 4.170 -0.004 0.000 0.274 371 I C 0.243 176.525 176.117 0.275 0.000 1.178 371 I CA 0.584 62.034 61.300 0.249 0.000 1.460 371 I CB -0.314 37.851 38.000 0.274 0.000 1.137 371 I HN 0.430 nan 8.210 nan 0.000 0.443 372 F N 1.785 121.745 119.950 0.017 0.000 2.688 372 F HA 0.434 4.958 4.527 -0.004 0.000 0.308 372 F C -1.081 174.638 175.800 -0.135 0.000 1.117 372 F CA -1.182 56.762 58.000 -0.094 0.000 0.976 372 F CB 1.199 40.049 39.000 -0.250 0.000 1.291 372 F HN -0.095 nan 8.300 nan 0.000 0.439 373 K N 4.160 123.941 120.400 -1.031 0.000 2.535 373 K HA 0.867 5.184 4.320 -0.004 0.000 0.250 373 K C -0.914 174.950 176.600 -1.226 0.000 0.948 373 K CA -0.277 55.468 56.287 -0.905 0.000 0.796 373 K CB 1.933 33.981 32.500 -0.753 0.000 1.216 373 K HN 1.225 nan 8.250 nan 0.000 0.432 374 G N 1.077 109.407 108.800 -0.783 0.000 2.368 374 G HA2 0.078 4.035 3.960 -0.004 0.000 0.269 374 G HA3 0.078 4.035 3.960 -0.004 0.000 0.269 374 G C -1.372 173.500 174.900 -0.047 0.000 1.291 374 G CA -0.856 43.972 45.100 -0.453 0.000 0.903 374 G HN 0.402 nan 8.290 nan 0.000 0.483 375 T N 1.618 116.237 114.554 0.108 0.000 2.817 375 T HA 0.408 4.756 4.350 -0.004 0.000 0.295 375 T C 0.504 175.313 174.700 0.182 0.000 0.958 375 T CA 0.349 62.513 62.100 0.106 0.000 1.157 375 T CB 0.112 69.036 68.868 0.093 0.000 0.898 375 T HN 0.405 nan 8.240 nan 0.000 0.536 376 L N 4.014 125.283 121.223 0.077 0.000 2.315 376 L HA 0.382 4.719 4.340 -0.004 0.000 0.278 376 L C 0.382 177.256 176.870 0.006 0.000 1.088 376 L CA -0.818 54.055 54.840 0.054 0.000 0.899 376 L CB 0.324 42.370 42.059 -0.021 0.000 1.277 376 L HN 0.389 nan 8.230 nan 0.000 0.431 377 K N 4.944 125.364 120.400 0.034 0.000 2.201 377 K HA 0.429 4.747 4.320 -0.004 0.000 0.278 377 K C -2.529 174.057 176.600 -0.024 0.000 1.027 377 K CA -1.788 54.498 56.287 -0.002 0.000 0.909 377 K CB 1.184 33.686 32.500 0.004 0.000 1.062 377 K HN 0.030 nan 8.250 nan 0.000 0.465 378 P HA 0.167 nan 4.420 nan 0.000 0.275 378 P C -0.877 176.391 177.300 -0.053 0.000 1.228 378 P CA 0.196 63.264 63.100 -0.053 0.000 0.786 378 P CB 0.675 32.342 31.700 -0.055 0.000 0.927 379 D N -1.616 118.747 120.400 -0.062 0.000 2.653 379 D HA -0.143 4.494 4.640 -0.004 0.000 0.184 379 D C 0.086 176.329 176.300 -0.095 0.000 0.993 379 D CA 1.715 55.673 54.000 -0.069 0.000 1.027 379 D CB -1.825 38.940 40.800 -0.058 0.000 1.089 379 D HN 0.522 nan 8.370 nan 0.000 0.447 380 S N -0.595 115.036 115.700 -0.114 0.000 2.603 380 S HA 0.583 5.050 4.470 -0.004 0.000 0.268 380 S C 0.395 174.827 174.600 -0.279 0.000 1.317 380 S CA -0.202 57.869 58.200 -0.214 0.000 1.012 380 S CB 1.993 65.043 63.200 -0.250 0.000 0.926 380 S HN 0.084 nan 8.310 nan 0.000 0.539 381 T N 2.005 116.325 114.554 -0.391 0.000 2.925 381 T HA 0.497 4.844 4.350 -0.004 0.000 0.285 381 T C -0.932 173.402 174.700 -0.610 0.000 1.021 381 T CA -0.442 61.460 62.100 -0.329 0.000 1.042 381 T CB 0.610 69.363 68.868 -0.191 0.000 1.037 381 T HN 0.693 nan 8.240 nan 0.000 0.481 382 H N 0.798 119.791 119.070 -0.129 0.000 2.934 382 H HA 0.463 5.017 4.556 -0.004 0.000 0.340 382 H C -0.787 174.523 175.328 -0.031 0.000 1.008 382 H CA -0.433 55.514 56.048 -0.168 0.000 1.317 382 H CB 1.795 31.365 29.762 -0.320 0.000 1.670 382 H HN 0.532 nan 8.280 nan 0.000 0.516 383 S N 2.559 118.312 115.700 0.089 0.000 2.664 383 S HA 0.531 4.999 4.470 -0.004 0.000 0.304 383 S C -0.086 174.563 174.600 0.080 0.000 1.099 383 S CA -0.847 57.397 58.200 0.072 0.000 1.003 383 S CB 2.095 65.306 63.200 0.018 0.000 1.092 383 S HN 0.620 nan 8.310 nan 0.000 0.525 384 N N 0.383 119.108 118.700 0.041 0.000 2.859 384 N HA 0.303 5.041 4.740 -0.004 0.000 0.250 384 N C -1.872 173.564 175.510 -0.124 0.000 1.341 384 N CA -0.394 52.666 53.050 0.016 0.000 0.881 384 N CB 2.041 40.609 38.487 0.135 0.000 1.516 384 N HN 0.656 nan 8.380 nan 0.000 0.503 385 E N 0.239 120.299 120.200 -0.232 0.000 2.221 385 E HA 0.666 5.014 4.350 -0.004 0.000 0.268 385 E C -1.146 175.278 176.600 -0.294 0.000 0.933 385 E CA -0.600 55.502 56.400 -0.496 0.000 0.809 385 E CB 1.554 30.865 29.700 -0.649 0.000 1.190 385 E HN 0.396 nan 8.360 nan 0.000 0.406 386 F N -1.085 118.689 119.950 -0.294 0.000 2.678 386 F HA 0.391 4.916 4.527 -0.003 0.000 0.308 386 F C -1.409 174.259 175.800 -0.219 0.000 1.118 386 F CA -1.352 56.490 58.000 -0.262 0.000 0.959 386 F CB 1.041 39.812 39.000 -0.382 0.000 1.305 386 F HN 0.137 nan 8.300 nan 0.000 0.443 387 D N 2.309 122.800 120.400 0.153 0.000 2.456 387 D HA 0.162 4.800 4.640 -0.004 0.000 0.219 387 D C -0.144 176.266 176.300 0.183 0.000 1.126 387 D CA 0.002 54.104 54.000 0.169 0.000 0.890 387 D CB 1.727 42.620 40.800 0.155 0.000 1.025 387 D HN 0.612 nan 8.370 nan 0.000 0.511 388 S N 1.499 117.388 115.700 0.314 0.000 2.573 388 S HA -0.049 4.418 4.470 -0.004 0.000 0.277 388 S C 1.139 176.004 174.600 0.442 0.000 1.346 388 S CA -0.429 57.972 58.200 0.337 0.000 1.034 388 S CB 0.778 64.294 63.200 0.526 0.000 0.879 388 S HN 0.456 nan 8.310 nan 0.000 0.528 389 D N 2.196 122.841 120.400 0.408 0.000 2.328 389 D HA 0.074 4.712 4.640 -0.004 0.000 0.221 389 D C -0.119 176.470 176.300 0.481 0.000 1.072 389 D CA 0.071 54.326 54.000 0.425 0.000 0.850 389 D CB 0.000 40.959 40.800 0.264 0.000 0.922 389 D HN 0.212 nan 8.370 nan 0.000 0.516 390 V N 1.088 121.195 119.914 0.322 0.000 2.686 390 V HA 0.184 4.302 4.120 -0.004 0.000 0.306 390 V C -0.981 174.996 176.094 -0.195 0.000 1.065 390 V CA -1.073 61.177 62.300 -0.083 0.000 0.894 390 V CB 2.162 33.939 31.823 -0.076 0.000 1.004 390 V HN -0.013 nan 8.190 nan 0.000 0.424 391 D N 3.312 123.207 120.400 -0.841 0.000 2.359 391 D HA 0.246 4.884 4.640 -0.004 0.000 0.230 391 D C 0.789 176.895 176.300 -0.324 0.000 1.118 391 D CA -0.290 53.301 54.000 -0.681 0.000 0.844 391 D CB 1.929 41.964 40.800 -1.275 0.000 1.059 391 D HN 0.396 nan 8.370 nan 0.000 0.493 392 V N 2.106 121.956 119.914 -0.106 0.000 3.623 392 V HA 0.437 4.554 4.120 -0.004 0.000 0.271 392 V C 1.281 177.320 176.094 -0.091 0.000 1.248 392 V CA 0.713 62.934 62.300 -0.132 0.000 1.156 392 V CB -1.028 30.678 31.823 -0.196 0.000 0.870 392 V HN 0.808 nan 8.190 nan 0.000 0.453 393 G N 0.802 109.573 108.800 -0.048 0.000 2.488 393 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.237 393 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.237 393 G C -0.825 174.056 174.900 -0.031 0.000 1.209 393 G CA 0.057 45.140 45.100 -0.028 0.000 0.929 393 G HN 0.534 nan 8.290 nan 0.000 0.578 394 D N 0.873 121.236 120.400 -0.061 0.000 2.210 394 D HA 0.490 5.127 4.640 -0.004 0.000 0.249 394 D C 0.303 176.403 176.300 -0.333 0.000 1.078 394 D CA -0.239 53.640 54.000 -0.202 0.000 0.875 394 D CB 1.729 42.525 40.800 -0.006 0.000 1.175 394 D HN 0.383 nan 8.370 nan 0.000 0.440 395 L N 2.208 122.960 121.223 -0.784 0.000 2.360 395 L HA 0.046 4.383 4.340 -0.004 0.000 0.276 395 L C 1.739 178.619 176.870 0.016 0.000 1.121 395 L CA 0.290 54.934 54.840 -0.326 0.000 0.845 395 L CB 0.685 42.570 42.059 -0.290 0.000 1.143 395 L HN 0.295 nan 8.230 nan 0.000 0.452 396 Q N 2.795 122.678 119.800 0.139 0.000 2.304 396 Q HA 0.309 4.647 4.340 -0.004 0.000 0.204 396 Q C -0.142 176.079 176.000 0.369 0.000 0.936 396 Q CA 0.718 56.654 55.803 0.223 0.000 0.878 396 Q CB 0.660 29.474 28.738 0.127 0.000 0.983 396 Q HN 0.598 nan 8.270 nan 0.000 0.516 397 M N -0.419 119.283 119.600 0.171 0.000 2.683 397 M HA 0.481 4.958 4.480 -0.004 0.000 0.274 397 M C -1.634 174.422 176.300 -0.406 0.000 1.272 397 M CA -0.820 54.426 55.300 -0.090 0.000 0.833 397 M CB 3.143 35.664 32.600 -0.131 0.000 1.708 397 M HN -0.268 nan 8.290 nan 0.000 0.463 398 V N 1.252 120.861 119.914 -0.510 0.000 2.808 398 V HA 0.525 4.642 4.120 -0.004 0.000 0.308 398 V C -1.150 174.914 176.094 -0.049 0.000 1.099 398 V CA -0.881 61.247 62.300 -0.286 0.000 0.920 398 V CB 2.628 34.118 31.823 -0.556 0.000 1.014 398 V HN 0.721 nan 8.190 nan 0.000 0.425 399 K N 3.388 123.862 120.400 0.122 0.000 2.316 399 K HA 0.625 4.942 4.320 -0.004 0.000 0.251 399 K C -1.368 175.357 176.600 0.208 0.000 0.934 399 K CA -0.557 55.806 56.287 0.127 0.000 0.802 399 K CB 2.851 35.408 32.500 0.095 0.000 1.171 399 K HN 0.533 nan 8.250 nan 0.000 0.426 400 F N 3.443 123.434 119.950 0.070 0.000 2.458 400 F HA 0.678 5.203 4.527 -0.004 0.000 0.330 400 F C -0.810 175.065 175.800 0.125 0.000 1.082 400 F CA -0.855 57.209 58.000 0.106 0.000 0.995 400 F CB 0.882 39.948 39.000 0.110 0.000 1.170 400 F HN 0.487 nan 8.300 nan 0.000 0.478 401 I N 6.548 126.814 120.570 -0.506 0.000 2.787 401 I HA 0.328 4.496 4.170 -0.004 0.000 0.294 401 I C -2.025 173.893 176.117 -0.332 0.000 1.365 401 I CA -0.447 60.684 61.300 -0.282 0.000 1.029 401 I CB 1.472 39.407 38.000 -0.109 0.000 1.313 401 I HN 0.857 nan 8.210 nan 0.000 0.431 402 W N 7.216 128.374 121.300 -0.237 0.000 2.992 402 W HA 0.742 5.400 4.660 -0.003 0.000 0.342 402 W C -2.392 174.170 176.519 0.073 0.000 1.176 402 W CA -1.082 56.181 57.345 -0.137 0.000 1.118 402 W CB 0.941 30.342 29.460 -0.098 0.000 1.457 402 W HN 0.615 nan 8.180 nan 0.000 0.573 403 Y N 0.399 120.585 120.300 -0.190 0.000 2.604 403 Y HA 0.496 5.044 4.550 -0.003 0.000 0.331 403 Y C -1.025 174.899 175.900 0.039 0.000 1.158 403 Y CA -1.273 56.569 58.100 -0.430 0.000 1.056 403 Y CB 0.763 39.039 38.460 -0.307 0.000 1.330 403 Y HN 0.645 nan 8.280 nan 0.000 0.457 407 V N 1.472 121.437 119.914 0.086 0.000 2.483 407 V HA 0.602 4.719 4.120 -0.004 0.000 0.297 407 V C 0.913 177.053 176.094 0.077 0.000 1.027 407 V CA -1.379 60.961 62.300 0.066 0.000 0.855 407 V CB 1.294 33.150 31.823 0.054 0.000 0.995 407 V HN 0.236 nan 8.190 nan 0.000 0.424 408 I N 1.160 121.765 120.570 0.059 0.000 2.907 408 I HA 0.162 4.329 4.170 -0.004 0.000 0.285 408 I C 0.222 176.380 176.117 0.067 0.000 1.189 408 I CA 0.642 61.977 61.300 0.058 0.000 1.376 408 I CB -0.300 37.721 38.000 0.034 0.000 1.420 408 I HN 0.743 nan 8.210 nan 0.000 0.544 409 N N 8.690 127.445 118.700 0.093 0.000 2.527 409 N HA 0.376 5.113 4.740 -0.004 0.000 0.236 409 N C -1.792 173.763 175.510 0.074 0.000 0.999 409 N CA -2.531 50.569 53.050 0.082 0.000 0.935 409 N CB 1.238 39.783 38.487 0.097 0.000 1.132 409 N HN 0.323 nan 8.380 nan 0.000 0.511 410 P HA -0.039 nan 4.420 nan 0.000 0.228 410 P C 0.662 177.991 177.300 0.047 0.000 1.151 410 P CA 0.895 64.024 63.100 0.047 0.000 0.770 410 P CB 0.217 31.938 31.700 0.034 0.000 0.786 411 T N -0.439 114.145 114.554 0.049 0.000 2.897 411 T HA -0.118 4.230 4.350 -0.004 0.000 0.271 411 T C 0.756 175.491 174.700 0.058 0.000 1.084 411 T CA 0.623 62.751 62.100 0.046 0.000 1.123 411 T CB -0.620 68.274 68.868 0.042 0.000 0.865 411 T HN -0.065 nan 8.240 nan 0.000 0.496 412 L N -0.024 121.246 121.223 0.078 0.000 3.598 412 L HA -0.094 4.244 4.340 -0.004 0.000 0.422 412 L C -2.290 174.658 176.870 0.130 0.000 1.262 412 L CA -0.146 54.754 54.840 0.100 0.000 0.889 412 L CB -1.815 40.288 42.059 0.074 0.000 1.857 412 L HN 0.208 nan 8.230 nan 0.000 0.858 413 P HA 0.432 nan 4.420 nan 0.000 0.272 413 P C -0.297 177.123 177.300 0.199 0.000 1.230 413 P CA -0.104 63.066 63.100 0.116 0.000 0.788 413 P CB 0.608 32.341 31.700 0.054 0.000 0.949 414 R N 0.643 121.207 120.500 0.107 0.000 2.561 414 R HA 0.646 4.983 4.340 -0.004 0.000 0.297 414 R C -1.193 175.104 176.300 -0.006 0.000 0.969 414 R CA -0.821 55.366 56.100 0.145 0.000 0.879 414 R CB 1.775 32.150 30.300 0.123 0.000 1.178 414 R HN 0.207 nan 8.270 nan 0.000 0.445 415 V N 1.146 121.043 119.914 -0.028 0.000 2.914 415 V HA 0.872 4.990 4.120 -0.004 0.000 0.314 415 V C 0.254 176.375 176.094 0.044 0.000 1.084 415 V CA -0.749 61.453 62.300 -0.162 0.000 0.963 415 V CB 2.053 33.540 31.823 -0.560 0.000 1.025 415 V HN 0.954 nan 8.190 nan 0.000 0.432 416 G N 0.801 109.536 108.800 -0.109 0.000 2.975 416 G HA2 0.854 4.811 3.960 -0.004 0.000 0.291 416 G HA3 0.854 4.811 3.960 -0.004 0.000 0.291 416 G C -1.436 173.027 174.900 -0.729 0.000 1.334 416 G CA -0.290 44.618 45.100 -0.321 0.000 0.843 416 G HN 1.264 nan 8.290 nan 0.000 0.548 417 A N -0.461 121.921 122.820 -0.729 0.000 2.385 417 A HA 0.620 4.938 4.320 -0.004 0.000 0.290 417 A C 0.756 178.191 177.584 -0.249 0.000 1.094 417 A CA 0.438 52.135 52.037 -0.567 0.000 0.729 417 A CB 1.464 20.009 19.000 -0.759 0.000 1.194 417 A HN 1.581 nan 8.150 nan 0.000 0.442 418 S N 1.725 117.336 115.700 -0.147 0.000 2.414 418 S HA 0.112 4.580 4.470 -0.004 0.000 0.227 418 S C 0.666 175.250 174.600 -0.026 0.000 1.022 418 S CA 1.085 59.240 58.200 -0.075 0.000 0.958 418 S CB -0.066 63.097 63.200 -0.061 0.000 0.797 418 S HN 0.703 nan 8.310 nan 0.000 0.493 419 K N -0.071 120.321 120.400 -0.014 0.000 2.553 419 K HA 0.605 4.922 4.320 -0.004 0.000 0.250 419 K C -2.005 174.637 176.600 0.070 0.000 0.953 419 K CA -0.578 55.736 56.287 0.044 0.000 0.800 419 K CB 1.593 34.112 32.500 0.031 0.000 1.243 419 K HN 0.213 nan 8.250 nan 0.000 0.435 420 I N 5.101 125.762 120.570 0.151 0.000 2.569 420 I HA 0.481 4.649 4.170 -0.004 0.000 0.296 420 I C -0.699 175.583 176.117 0.275 0.000 1.028 420 I CA -1.063 60.354 61.300 0.195 0.000 1.082 420 I CB 1.937 40.061 38.000 0.206 0.000 1.264 420 I HN 0.514 nan 8.210 nan 0.000 0.429 421 I N 5.841 126.556 120.570 0.242 0.000 2.499 421 I HA 0.366 4.533 4.170 -0.004 0.000 0.288 421 I C -0.840 175.441 176.117 0.272 0.000 1.048 421 I CA -0.780 60.676 61.300 0.260 0.000 1.062 421 I CB 2.146 40.240 38.000 0.156 0.000 1.238 421 I HN 0.107 nan 8.210 nan 0.000 0.426 422 V N 5.410 125.550 119.914 0.376 0.000 2.483 422 V HA 0.423 4.541 4.120 -0.004 0.000 0.295 422 V C -0.130 176.198 176.094 0.390 0.000 1.035 422 V CA -0.544 61.966 62.300 0.350 0.000 0.896 422 V CB 1.735 33.794 31.823 0.392 0.000 0.986 422 V HN 0.750 nan 8.190 nan 0.000 0.447 423 E N 2.502 122.908 120.200 0.343 0.000 2.238 423 E HA 0.626 4.974 4.350 -0.004 0.000 0.267 423 E C -0.399 176.464 176.600 0.437 0.000 0.887 423 E CA -0.540 56.063 56.400 0.337 0.000 0.769 423 E CB 2.174 32.044 29.700 0.283 0.000 1.187 423 E HN 0.852 nan 8.360 nan 0.000 0.416 424 T N 0.448 115.215 114.554 0.356 0.000 2.910 424 T HA 0.170 4.517 4.350 -0.004 0.000 0.279 424 T C 1.067 175.865 174.700 0.164 0.000 0.989 424 T CA -0.368 61.908 62.100 0.293 0.000 0.968 424 T CB 0.756 69.801 68.868 0.294 0.000 1.135 424 T HN 0.597 nan 8.240 nan 0.000 0.562 425 N N 0.244 119.006 118.700 0.104 0.000 2.512 425 N HA -0.106 4.632 4.740 -0.004 0.000 0.183 425 N C 1.635 177.059 175.510 -0.143 0.000 1.073 425 N CA 1.312 54.304 53.050 -0.098 0.000 0.911 425 N CB -0.926 37.721 38.487 0.266 0.000 0.964 425 N HN 0.618 nan 8.380 nan 0.000 0.447 426 V N -4.626 115.259 119.914 -0.048 0.000 3.174 426 V HA 0.525 4.643 4.120 -0.004 0.000 0.254 426 V C 1.444 177.500 176.094 -0.063 0.000 1.120 426 V CA 0.873 63.150 62.300 -0.039 0.000 1.114 426 V CB -0.400 31.430 31.823 0.011 0.000 0.756 426 V HN 0.402 nan 8.190 nan 0.000 0.467 427 G N -0.322 108.443 108.800 -0.059 0.000 2.205 427 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.180 427 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.180 427 G C 0.130 175.017 174.900 -0.022 0.000 1.004 427 G CA -0.039 45.032 45.100 -0.049 0.000 0.670 427 G HN 0.488 nan 8.290 nan 0.000 0.496 428 K N 1.238 121.634 120.400 -0.007 0.000 2.453 428 K HA 0.167 4.485 4.320 -0.004 0.000 0.280 428 K C 0.300 176.813 176.600 -0.145 0.000 1.045 428 K CA 0.524 56.736 56.287 -0.125 0.000 1.059 428 K CB 0.293 32.735 32.500 -0.097 0.000 0.901 428 K HN 0.465 nan 8.250 nan 0.000 0.475 429 Q N 3.027 122.673 119.800 -0.257 0.000 2.290 429 Q HA 0.298 4.636 4.340 -0.004 0.000 0.259 429 Q C -0.965 174.843 176.000 -0.320 0.000 0.941 429 Q CA -0.425 55.300 55.803 -0.131 0.000 0.912 429 Q CB 0.952 29.655 28.738 -0.059 0.000 1.244 429 Q HN 0.325 nan 8.270 nan 0.000 0.441 430 F N 1.956 121.960 119.950 0.091 0.000 2.426 430 F HA 0.353 4.878 4.527 -0.004 0.000 0.348 430 F C 0.157 175.919 175.800 -0.064 0.000 1.124 430 F CA -0.972 57.025 58.000 -0.006 0.000 1.008 430 F CB 1.209 40.291 39.000 0.136 0.000 1.139 430 F HN 0.372 nan 8.300 nan 0.000 0.452 431 N N 3.255 121.888 118.700 -0.113 0.000 2.487 431 N HA 0.591 5.329 4.740 -0.004 0.000 0.292 431 N C -1.255 174.036 175.510 -0.365 0.000 1.108 431 N CA -0.437 52.566 53.050 -0.077 0.000 0.956 431 N CB 1.348 39.803 38.487 -0.053 0.000 1.176 431 N HN 0.307 nan 8.380 nan 0.000 0.484 432 F N -0.384 119.622 119.950 0.093 0.000 2.601 432 F HA 0.522 5.046 4.527 -0.004 0.000 0.309 432 F C -0.356 175.471 175.800 0.046 0.000 1.089 432 F CA -0.721 57.325 58.000 0.076 0.000 0.940 432 F CB 1.531 40.585 39.000 0.091 0.000 1.273 432 F HN 0.242 nan 8.300 nan 0.000 0.450 433 c N 0.641 119.366 118.600 0.207 0.000 2.889 433 c HA 0.890 5.457 4.570 -0.004 0.000 0.307 433 c C -0.494 173.643 174.090 0.079 0.000 1.251 433 c CA -0.961 55.431 56.329 0.104 0.000 1.593 433 c CB 1.802 44.346 42.510 0.056 0.000 2.104 433 c HN 0.807 nan 8.230 nan 0.000 0.476 434 S N 0.649 116.366 115.700 0.029 0.000 2.542 434 S HA 0.634 5.102 4.470 -0.004 0.000 0.276 434 S C -2.563 172.029 174.600 -0.013 0.000 1.148 434 S CA -0.395 57.813 58.200 0.013 0.000 0.886 434 S CB 2.079 65.280 63.200 0.001 0.000 1.109 434 S HN 0.687 nan 8.310 nan 0.000 0.458 435 P HA 0.297 nan 4.420 nan 0.000 0.275 435 P C -0.464 176.828 177.300 -0.014 0.000 1.310 435 P CA -0.015 63.076 63.100 -0.014 0.000 0.904 435 P CB 0.320 32.017 31.700 -0.005 0.000 1.381 436 E N 0.468 120.663 120.200 -0.009 0.000 2.248 436 E HA 0.403 4.750 4.350 -0.004 0.000 0.272 436 E C 0.322 176.922 176.600 -0.000 0.000 1.008 436 E CA -0.496 55.908 56.400 0.006 0.000 0.856 436 E CB 0.815 30.529 29.700 0.024 0.000 1.120 436 E HN 0.007 nan 8.360 nan 0.000 0.397 437 T N -1.599 112.968 114.554 0.022 0.000 2.945 437 T HA 0.717 5.065 4.350 -0.004 0.000 0.286 437 T C 0.017 174.787 174.700 0.117 0.000 1.025 437 T CA -0.888 61.239 62.100 0.045 0.000 1.039 437 T CB 1.042 69.924 68.868 0.023 0.000 1.068 437 T HN 0.335 nan 8.240 nan 0.000 0.497 438 V N -1.152 118.894 119.914 0.219 0.000 3.158 438 V HA 0.743 4.861 4.120 -0.004 0.000 0.311 438 V C -0.157 176.172 176.094 0.392 0.000 1.181 438 V CA -1.657 60.801 62.300 0.263 0.000 1.054 438 V CB 1.602 33.590 31.823 0.274 0.000 1.085 438 V HN 0.925 nan 8.190 nan 0.000 0.446 439 R N 0.147 120.820 120.500 0.289 0.000 2.580 439 R HA 0.370 4.708 4.340 -0.004 0.000 0.267 439 R C 0.161 176.532 176.300 0.118 0.000 1.125 439 R CA -0.547 55.721 56.100 0.280 0.000 1.188 439 R CB 0.502 30.874 30.300 0.119 0.000 1.155 439 R HN 0.980 nan 8.270 nan 0.000 0.586 440 E N 1.005 121.097 120.200 -0.179 0.000 2.465 440 E HA -0.149 4.198 4.350 -0.004 0.000 0.260 440 E C -0.313 176.007 176.600 -0.467 0.000 0.980 440 E CA 0.535 56.412 56.400 -0.872 0.000 0.927 440 E CB 0.254 29.572 29.700 -0.638 0.000 0.934 440 E HN 0.479 nan 8.360 nan 0.000 0.459 441 E N 0.572 120.473 120.200 -0.499 0.000 3.799 441 E HA -0.207 4.141 4.350 -0.004 0.000 0.320 441 E C -1.045 175.463 176.600 -0.153 0.000 0.760 441 E CA 0.849 57.093 56.400 -0.260 0.000 1.153 441 E CB -0.683 28.889 29.700 -0.212 0.000 1.589 441 E HN 0.263 nan 8.360 nan 0.000 0.448 442 V N 0.959 120.811 119.914 -0.103 0.000 2.539 442 V HA 0.303 4.420 4.120 -0.004 0.000 0.292 442 V C 0.134 176.253 176.094 0.041 0.000 1.045 442 V CA -0.609 61.684 62.300 -0.012 0.000 0.945 442 V CB 1.473 33.317 31.823 0.035 0.000 0.993 442 V HN 0.118 nan 8.190 nan 0.000 0.464 443 L N 5.917 127.164 121.223 0.040 0.000 2.268 443 L HA 0.346 4.684 4.340 -0.004 0.000 0.289 443 L C -0.217 176.719 176.870 0.110 0.000 1.064 443 L CA 0.165 55.043 54.840 0.065 0.000 0.824 443 L CB 0.733 42.803 42.059 0.019 0.000 1.202 443 L HN 0.483 nan 8.230 nan 0.000 0.433 444 L N 5.556 126.903 121.223 0.207 0.000 2.334 444 L HA 0.251 4.588 4.340 -0.004 0.000 0.286 444 L C -0.214 176.736 176.870 0.133 0.000 1.108 444 L CA -0.006 54.951 54.840 0.195 0.000 0.875 444 L CB 0.422 42.665 42.059 0.307 0.000 1.246 444 L HN 0.612 nan 8.230 nan 0.000 0.439 445 T N 5.914 120.499 114.554 0.051 0.000 2.888 445 T HA 0.301 4.649 4.350 -0.004 0.000 0.301 445 T C 0.054 174.768 174.700 0.024 0.000 1.001 445 T CA -0.111 61.989 62.100 -0.001 0.000 1.147 445 T CB 0.600 69.434 68.868 -0.057 0.000 0.931 445 T HN 0.341 nan 8.240 nan 0.000 0.541 446 L N 3.823 125.059 121.223 0.022 0.000 2.346 446 L HA 0.505 4.842 4.340 -0.004 0.000 0.276 446 L C 0.920 177.875 176.870 0.142 0.000 1.006 446 L CA -0.655 54.232 54.840 0.079 0.000 0.817 446 L CB 1.725 43.848 42.059 0.107 0.000 1.272 446 L HN 0.745 nan 8.230 nan 0.000 0.421 447 T N -0.004 114.674 114.554 0.206 0.000 2.943 447 T HA 0.652 4.999 4.350 -0.004 0.000 0.284 447 T C -2.633 172.271 174.700 0.340 0.000 1.015 447 T CA -2.360 59.895 62.100 0.260 0.000 1.042 447 T CB 1.250 70.192 68.868 0.123 0.000 1.055 447 T HN 0.234 nan 8.240 nan 0.000 0.500 448 P HA 0.201 nan 4.420 nan 0.000 0.263 448 P C -0.189 177.064 177.300 -0.078 0.000 1.175 448 P CA -0.158 62.901 63.100 -0.069 0.000 0.761 448 P CB -0.046 31.639 31.700 -0.025 0.000 0.794 449 c N 0.000 118.501 118.600 -0.164 0.000 2.653 449 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 449 c CA 0.000 56.281 56.329 -0.080 0.000 1.963 449 c CB 0.000 42.493 42.510 -0.028 0.000 2.134 449 c HN 0.000 nan 8.230 nan 0.000 0.568