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 3hw2_1_A DATA FIRST_RESID 21 DATA SEQUENCE NTKEAWWKVL WEKIKDFFFS TGKAKADRCL HEMLFAERAP TRERLTEIFF DATA SEQUENCE ELKELACASQ RDRFQVHNPH ENDATIILRI MDQNEENELL RITQNTDTFS DATA SEQUENCE CEVMGNLYFL MKDRPDILKS HPQMTAMIKR RYSEIVDYPL PSTLCLNPAG DATA SEQUENCE APILSVPLDN IEGYLYTELR KGHLDGWKAQ EKATYLAAKI QSGIEKTTRI DATA SEQUENCE LHHANISEST QQNAFLETMA MCGLKQLEIP PPHTHIPIEK MVKEVLLADK DATA SEQUENCE TFQAFLVTDP STSQSMLAEI VEAISDQVFH AIFRIDPQAI QKMAEEQLTT DATA SEQUENCE LHVRSEQQ 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 21 N HA 0.000 nan 4.740 nan 0.000 0.220 21 N C 0.000 175.335 175.510 -0.291 0.000 1.280 21 N CA 0.000 52.876 53.050 -0.291 0.000 0.885 21 N CB 0.000 38.375 38.487 -0.187 0.000 1.341 22 T N -1.377 113.012 114.554 -0.275 0.000 3.509 22 T HA 0.191 4.544 4.350 0.005 0.000 0.250 22 T C 0.316 174.849 174.700 -0.277 0.000 1.076 22 T CA -0.150 61.822 62.100 -0.212 0.000 0.966 22 T CB -0.309 68.477 68.868 -0.137 0.000 1.046 22 T HN 0.185 nan 8.240 nan 0.000 0.591 23 K N 1.254 121.368 120.400 -0.475 0.000 2.120 23 K HA 0.254 4.577 4.320 0.005 0.000 0.245 23 K C 0.542 176.962 176.600 -0.299 0.000 1.024 23 K CA -0.717 55.153 56.287 -0.694 0.000 0.906 23 K CB 0.490 32.188 32.500 -1.337 0.000 1.051 23 K HN 0.306 nan 8.250 nan 0.000 0.491 24 E N 0.402 120.509 120.200 -0.155 0.000 2.373 24 E HA 0.011 4.364 4.350 0.005 0.000 0.263 24 E C 0.963 177.580 176.600 0.028 0.000 1.073 24 E CA 0.032 56.404 56.400 -0.046 0.000 0.894 24 E CB 1.108 30.703 29.700 -0.174 0.000 1.008 24 E HN 0.721 nan 8.360 nan 0.000 0.420 25 A N 2.496 125.356 122.820 0.067 0.000 1.873 25 A HA -0.235 4.088 4.320 0.005 0.000 0.219 25 A C 1.812 179.397 177.584 0.002 0.000 1.269 25 A CA 2.044 54.065 52.037 -0.026 0.000 0.671 25 A CB -1.020 17.934 19.000 -0.077 0.000 0.842 25 A HN 0.799 nan 8.150 nan 0.000 0.460 26 W N -2.297 119.162 121.300 0.266 0.000 2.519 26 W HA -0.009 4.654 4.660 0.005 0.000 0.266 26 W C 2.015 178.748 176.519 0.357 0.000 1.253 26 W CA 0.192 57.729 57.345 0.321 0.000 1.274 26 W CB -0.342 29.391 29.460 0.454 0.000 1.114 26 W HN 0.643 nan 8.180 nan 0.000 0.596 27 W N 1.973 123.415 121.300 0.236 0.000 2.332 27 W HA -0.211 4.453 4.660 0.006 0.000 0.321 27 W C 1.894 178.486 176.519 0.123 0.000 1.219 27 W CA 1.578 58.964 57.345 0.070 0.000 1.277 27 W CB -0.939 28.212 29.460 -0.515 0.000 1.161 27 W HN -0.143 nan 8.180 nan 0.000 0.476 28 K N -0.212 120.294 120.400 0.176 0.000 2.034 28 K HA -0.241 4.082 4.320 0.005 0.000 0.214 28 K C 1.889 178.611 176.600 0.203 0.000 1.051 28 K CA 2.561 58.891 56.287 0.071 0.000 0.931 28 K CB -0.898 31.573 32.500 -0.048 0.000 0.715 28 K HN 0.056 nan 8.250 nan 0.000 0.446 29 V N 1.648 121.668 119.914 0.177 0.000 2.233 29 V HA -0.280 3.843 4.120 0.005 0.000 0.247 29 V C 2.291 178.541 176.094 0.260 0.000 1.050 29 V CA 1.844 64.249 62.300 0.174 0.000 1.010 29 V CB -0.541 31.366 31.823 0.141 0.000 0.637 29 V HN 0.287 nan 8.190 nan 0.000 0.444 30 L N -0.292 121.154 121.223 0.371 0.000 1.990 30 L HA -0.247 4.096 4.340 0.005 0.000 0.213 30 L C 2.227 179.304 176.870 0.346 0.000 1.072 30 L CA 2.317 57.366 54.840 0.348 0.000 0.755 30 L CB -0.814 41.479 42.059 0.390 0.000 0.889 30 L HN 0.558 nan 8.230 nan 0.000 0.432 31 W N 0.352 121.797 121.300 0.242 0.000 2.302 31 W HA -0.336 4.327 4.660 0.005 0.000 0.320 31 W C 2.233 178.794 176.519 0.069 0.000 1.241 31 W CA 1.819 59.279 57.345 0.191 0.000 1.264 31 W CB -0.083 29.481 29.460 0.174 0.000 1.154 31 W HN 0.239 nan 8.180 nan 0.000 0.483 32 E N 0.256 120.517 120.200 0.103 0.000 2.401 32 E HA -0.164 4.189 4.350 0.005 0.000 0.199 32 E C 1.644 178.153 176.600 -0.153 0.000 1.023 32 E CA 1.244 57.606 56.400 -0.063 0.000 0.859 32 E CB -0.188 29.526 29.700 0.023 0.000 0.780 32 E HN 0.250 nan 8.360 nan 0.000 0.523 33 K N -0.993 119.319 120.400 -0.145 0.000 2.358 33 K HA 0.249 4.572 4.320 0.005 0.000 0.200 33 K C 0.997 177.312 176.600 -0.475 0.000 1.030 33 K CA 0.117 56.285 56.287 -0.199 0.000 1.097 33 K CB 1.140 33.604 32.500 -0.061 0.000 0.862 33 K HN 0.159 nan 8.250 nan 0.000 0.534 34 I N 0.582 120.775 120.570 -0.630 0.000 4.922 34 I HA -0.107 4.065 4.170 0.005 0.000 0.331 34 I C 1.585 177.112 176.117 -0.984 0.000 1.260 34 I CA 0.144 60.799 61.300 -1.076 0.000 1.366 34 I CB 0.475 38.275 38.000 -0.333 0.000 1.386 34 I HN 0.013 nan 8.210 nan 0.000 0.483 35 K N 0.785 120.601 120.400 -0.974 0.000 2.374 35 K HA -0.211 4.112 4.320 0.005 0.000 0.202 35 K C 0.127 176.409 176.600 -0.530 0.000 1.044 35 K CA 1.809 57.415 56.287 -1.136 0.000 0.933 35 K CB -0.236 31.581 32.500 -1.139 0.000 0.745 35 K HN 0.293 nan 8.250 nan 0.000 0.474 36 D N -0.519 119.562 120.400 -0.531 0.000 2.462 36 D HA 0.080 4.723 4.640 0.005 0.000 0.221 36 D C 0.544 176.760 176.300 -0.140 0.000 1.173 36 D CA -0.130 53.712 54.000 -0.264 0.000 0.831 36 D CB 0.161 40.844 40.800 -0.196 0.000 1.001 36 D HN 0.136 nan 8.370 nan 0.000 0.499 37 F N 0.213 119.906 119.950 -0.427 0.000 2.416 37 F HA 0.192 4.721 4.527 0.004 0.000 0.296 37 F C 0.819 176.314 175.800 -0.510 0.000 1.099 37 F CA -0.258 57.385 58.000 -0.596 0.000 1.427 37 F CB -0.484 37.899 39.000 -1.029 0.000 1.079 37 F HN -0.178 nan 8.300 nan 0.000 0.536 38 F N 0.412 120.493 119.950 0.219 0.000 2.458 38 F HA 0.434 4.964 4.527 0.005 0.000 0.336 38 F C -0.038 175.877 175.800 0.190 0.000 1.114 38 F CA -1.762 56.340 58.000 0.170 0.000 0.987 38 F CB 0.849 39.915 39.000 0.110 0.000 1.130 38 F HN -0.234 nan 8.300 nan 0.000 0.458 39 F N -0.061 120.024 119.950 0.226 0.000 2.523 39 F HA 0.685 5.216 4.527 0.005 0.000 0.329 39 F C 0.883 176.769 175.800 0.144 0.000 1.061 39 F CA -0.452 57.635 58.000 0.144 0.000 0.967 39 F CB 0.993 40.047 39.000 0.090 0.000 1.218 39 F HN 0.723 nan 8.300 nan 0.000 0.480 40 S N 0.502 116.321 115.700 0.198 0.000 4.157 40 S HA -0.407 4.066 4.470 0.005 0.000 0.538 40 S C 1.280 175.891 174.600 0.019 0.000 1.717 40 S CA 1.934 60.195 58.200 0.101 0.000 4.089 40 S CB -2.565 60.715 63.200 0.133 0.000 1.082 40 S HN 0.949 nan 8.310 nan 0.000 0.457 41 T N 2.438 116.956 114.554 -0.061 0.000 2.896 41 T HA 0.288 4.641 4.350 0.005 0.000 0.263 41 T C 2.151 176.802 174.700 -0.082 0.000 1.050 41 T CA 1.319 63.385 62.100 -0.056 0.000 1.140 41 T CB -1.282 67.551 68.868 -0.060 0.000 0.877 41 T HN 1.021 nan 8.240 nan 0.000 0.457 42 G N 1.828 110.511 108.800 -0.195 0.000 2.503 42 G HA2 -0.306 3.657 3.960 0.005 0.000 0.221 42 G HA3 -0.306 3.657 3.960 0.005 0.000 0.221 42 G C 1.543 176.445 174.900 0.003 0.000 1.131 42 G CA 1.130 46.151 45.100 -0.131 0.000 0.756 42 G HN 0.423 nan 8.290 nan 0.000 0.572 43 K N 0.184 120.649 120.400 0.110 0.000 1.985 43 K HA 0.066 4.389 4.320 0.005 0.000 0.210 43 K C 3.000 179.745 176.600 0.240 0.000 1.047 43 K CA 1.155 57.609 56.287 0.278 0.000 0.932 43 K CB -0.294 32.385 32.500 0.299 0.000 0.716 43 K HN 0.231 nan 8.250 nan 0.000 0.439 44 A N 1.275 124.164 122.820 0.116 0.000 1.902 44 A HA -0.193 4.130 4.320 0.005 0.000 0.217 44 A C 1.889 179.464 177.584 -0.014 0.000 1.181 44 A CA 1.664 53.723 52.037 0.037 0.000 0.623 44 A CB -0.327 18.682 19.000 0.015 0.000 0.818 44 A HN 0.252 nan 8.150 nan 0.000 0.443 45 K N -0.406 119.976 120.400 -0.029 0.000 2.097 45 K HA 0.007 4.330 4.320 0.005 0.000 0.205 45 K C 2.281 178.829 176.600 -0.086 0.000 1.050 45 K CA 0.956 57.214 56.287 -0.049 0.000 0.938 45 K CB -0.292 32.178 32.500 -0.050 0.000 0.718 45 K HN 0.434 nan 8.250 nan 0.000 0.442 46 A N 1.557 124.268 122.820 -0.182 0.000 1.940 46 A HA -0.261 4.062 4.320 0.005 0.000 0.219 46 A C 1.806 179.327 177.584 -0.105 0.000 1.176 46 A CA 2.121 53.955 52.037 -0.339 0.000 0.631 46 A CB -0.613 17.688 19.000 -1.164 0.000 0.814 46 A HN 0.381 nan 8.150 nan 0.000 0.446 47 D N -1.188 119.170 120.400 -0.070 0.000 2.117 47 D HA -0.151 4.492 4.640 0.005 0.000 0.197 47 D C 2.172 178.509 176.300 0.061 0.000 0.987 47 D CA 1.100 55.027 54.000 -0.121 0.000 0.829 47 D CB 0.033 40.623 40.800 -0.350 0.000 0.961 47 D HN 0.167 nan 8.370 nan 0.000 0.460 48 R N -0.239 120.282 120.500 0.034 0.000 2.193 48 R HA 0.036 4.379 4.340 0.005 0.000 0.213 48 R C 2.281 178.620 176.300 0.065 0.000 1.055 48 R CA 0.213 56.359 56.100 0.077 0.000 0.995 48 R CB -0.933 29.387 30.300 0.033 0.000 0.893 48 R HN 0.376 nan 8.270 nan 0.000 0.459 49 C N 0.703 120.013 119.300 0.017 0.000 2.442 49 C HA -0.074 4.389 4.460 0.005 0.000 0.279 49 C C 2.745 177.727 174.990 -0.013 0.000 1.237 49 C CA 0.660 59.686 59.018 0.013 0.000 1.722 49 C CB -1.021 26.719 27.740 -0.001 0.000 2.056 49 C HN 0.407 nan 8.230 nan 0.000 0.469 50 L N -0.244 120.957 121.223 -0.037 0.000 2.187 50 L HA -0.215 4.128 4.340 0.005 0.000 0.213 50 L C 2.672 179.361 176.870 -0.301 0.000 1.100 50 L CA 1.525 56.279 54.840 -0.142 0.000 0.765 50 L CB -0.998 40.990 42.059 -0.118 0.000 0.904 50 L HN 0.608 nan 8.230 nan 0.000 0.437 51 H N 0.643 119.526 119.070 -0.311 0.000 2.260 51 H HA -0.204 4.355 4.556 0.005 0.000 0.304 51 H C 2.162 177.404 175.328 -0.143 0.000 1.059 51 H CA 2.000 57.871 56.048 -0.295 0.000 1.305 51 H CB 0.086 29.776 29.762 -0.119 0.000 1.388 51 H HN 0.347 nan 8.280 nan 0.000 0.496 52 E N 0.375 120.564 120.200 -0.020 0.000 2.136 52 E HA -0.296 4.056 4.350 0.005 0.000 0.208 52 E C 2.519 179.039 176.600 -0.133 0.000 1.035 52 E CA 2.128 58.500 56.400 -0.045 0.000 0.838 52 E CB -0.272 29.450 29.700 0.036 0.000 0.748 52 E HN 0.488 nan 8.360 nan 0.000 0.459 53 M N -0.322 119.203 119.600 -0.125 0.000 2.065 53 M HA -0.191 4.292 4.480 0.005 0.000 0.259 53 M C 1.781 177.962 176.300 -0.199 0.000 1.071 53 M CA 1.888 57.129 55.300 -0.098 0.000 1.109 53 M CB 0.078 32.634 32.600 -0.074 0.000 1.313 53 M HN 0.236 nan 8.290 nan 0.000 0.408 54 L N -2.529 118.376 121.223 -0.529 0.000 2.609 54 L HA 0.187 4.530 4.340 0.005 0.000 0.230 54 L C 0.234 176.511 176.870 -0.988 0.000 1.064 54 L CA -0.149 54.150 54.840 -0.902 0.000 0.873 54 L CB 0.369 41.403 42.059 -1.708 0.000 1.139 54 L HN 0.178 nan 8.230 nan 0.000 0.490 55 F N 0.443 120.142 119.950 -0.419 0.000 2.841 55 F HA 0.537 5.067 4.527 0.005 0.000 0.358 55 F C 0.626 176.077 175.800 -0.581 0.000 1.261 55 F CA -0.764 57.011 58.000 -0.376 0.000 1.233 55 F CB -0.061 38.751 39.000 -0.314 0.000 1.008 55 F HN -0.162 nan 8.300 nan 0.000 0.507 56 A N 0.543 123.143 122.820 -0.367 0.000 2.269 56 A HA 0.503 4.826 4.320 0.005 0.000 0.319 56 A C 1.733 179.292 177.584 -0.043 0.000 1.110 56 A CA -0.338 51.571 52.037 -0.213 0.000 0.847 56 A CB 0.631 19.538 19.000 -0.155 0.000 1.161 56 A HN 0.350 nan 8.150 nan 0.000 0.497 57 E N 0.928 121.145 120.200 0.029 0.000 2.233 57 E HA -0.272 4.081 4.350 0.005 0.000 0.210 57 E C 0.519 177.118 176.600 -0.002 0.000 1.046 57 E CA 2.094 58.514 56.400 0.032 0.000 0.844 57 E CB -0.488 29.237 29.700 0.041 0.000 0.741 57 E HN 0.760 nan 8.360 nan 0.000 0.465 58 R N -0.533 119.946 120.500 -0.036 0.000 2.855 58 R HA 0.761 5.104 4.340 0.005 0.000 0.266 58 R C -0.973 175.246 176.300 -0.134 0.000 1.034 58 R CA -0.466 55.591 56.100 -0.071 0.000 0.944 58 R CB 1.343 31.611 30.300 -0.053 0.000 1.219 58 R HN 0.050 nan 8.270 nan 0.000 0.474 59 A N 1.743 124.432 122.820 -0.219 0.000 2.293 59 A HA 0.583 4.906 4.320 0.005 0.000 0.302 59 A C -2.066 175.360 177.584 -0.262 0.000 1.119 59 A CA -1.745 50.059 52.037 -0.389 0.000 0.823 59 A CB 0.059 18.552 19.000 -0.845 0.000 1.097 59 A HN 0.675 nan 8.150 nan 0.000 0.491 60 P HA 0.126 nan 4.420 nan 0.000 0.270 60 P C -0.192 177.130 177.300 0.037 0.000 1.227 60 P CA 0.122 63.200 63.100 -0.037 0.000 0.788 60 P CB 0.038 31.765 31.700 0.046 0.000 0.926 61 T N 1.250 115.813 114.554 0.015 0.000 2.907 61 T HA 0.089 4.442 4.350 0.005 0.000 0.298 61 T C 1.522 176.084 174.700 -0.231 0.000 1.017 61 T CA -0.489 61.593 62.100 -0.030 0.000 1.118 61 T CB 0.669 69.512 68.868 -0.042 0.000 0.948 61 T HN 0.454 nan 8.240 nan 0.000 0.531 62 R N 1.433 121.507 120.500 -0.710 0.000 2.159 62 R HA -0.276 4.067 4.340 0.005 0.000 0.252 62 R C 1.985 178.039 176.300 -0.410 0.000 1.144 62 R CA 2.386 57.813 56.100 -1.121 0.000 0.961 62 R CB -0.214 29.442 30.300 -1.072 0.000 0.877 62 R HN 0.708 nan 8.270 nan 0.000 0.444 63 E N -0.100 119.968 120.200 -0.221 0.000 2.107 63 E HA -0.156 4.197 4.350 0.005 0.000 0.191 63 E C 1.989 178.612 176.600 0.039 0.000 0.982 63 E CA 1.175 57.539 56.400 -0.059 0.000 0.809 63 E CB -0.121 29.539 29.700 -0.067 0.000 0.756 63 E HN 0.227 nan 8.360 nan 0.000 0.459 64 R N 0.128 120.633 120.500 0.008 0.000 2.075 64 R HA -0.050 4.292 4.340 0.005 0.000 0.232 64 R C 2.162 178.537 176.300 0.125 0.000 1.126 64 R CA 1.236 57.380 56.100 0.074 0.000 0.963 64 R CB -1.056 29.270 30.300 0.043 0.000 0.858 64 R HN 0.344 nan 8.270 nan 0.000 0.435 65 L N 0.460 121.738 121.223 0.091 0.000 2.081 65 L HA -0.167 4.176 4.340 0.005 0.000 0.212 65 L C 1.647 178.646 176.870 0.215 0.000 1.080 65 L CA 2.391 57.326 54.840 0.159 0.000 0.754 65 L CB -0.945 41.223 42.059 0.182 0.000 0.893 65 L HN 0.312 nan 8.230 nan 0.000 0.433 66 T N -1.107 113.563 114.554 0.194 0.000 2.904 66 T HA -0.123 4.230 4.350 0.005 0.000 0.267 66 T C 1.698 176.746 174.700 0.580 0.000 1.059 66 T CA 1.345 63.626 62.100 0.301 0.000 1.137 66 T CB -0.163 68.797 68.868 0.154 0.000 0.879 66 T HN 0.459 nan 8.240 nan 0.000 0.467 67 E N 0.703 121.193 120.200 0.482 0.000 2.051 67 E HA -0.062 4.291 4.350 0.005 0.000 0.192 67 E C 2.130 178.962 176.600 0.386 0.000 0.991 67 E CA 0.912 57.582 56.400 0.450 0.000 0.799 67 E CB -0.294 29.585 29.700 0.299 0.000 0.748 67 E HN 0.452 nan 8.360 nan 0.000 0.449 68 I N 0.550 121.300 120.570 0.300 0.000 2.264 68 I HA -0.282 3.891 4.170 0.005 0.000 0.248 68 I C 2.212 178.483 176.117 0.255 0.000 1.111 68 I CA 1.011 62.446 61.300 0.226 0.000 1.382 68 I CB -0.225 37.880 38.000 0.175 0.000 1.060 68 I HN 0.093 nan 8.210 nan 0.000 0.418 69 F N 1.120 121.171 119.950 0.169 0.000 2.051 69 F HA -0.256 4.274 4.527 0.005 0.000 0.296 69 F C 1.983 177.773 175.800 -0.017 0.000 1.122 69 F CA 1.774 59.813 58.000 0.065 0.000 1.201 69 F CB -0.325 38.651 39.000 -0.040 0.000 0.978 69 F HN -0.109 nan 8.300 nan 0.000 0.472 70 F N 0.598 120.817 119.950 0.447 0.000 2.802 70 F HA 0.014 4.543 4.527 0.004 0.000 0.300 70 F C 2.109 177.960 175.800 0.086 0.000 1.168 70 F CA 0.560 58.725 58.000 0.275 0.000 1.433 70 F CB -0.500 38.763 39.000 0.438 0.000 1.115 70 F HN 0.081 nan 8.300 nan 0.000 0.582 71 E N 0.215 120.541 120.200 0.210 0.000 2.112 71 E HA -0.116 4.237 4.350 0.005 0.000 0.190 71 E C 2.176 178.788 176.600 0.019 0.000 0.979 71 E CA 0.764 57.224 56.400 0.099 0.000 0.814 71 E CB -0.102 29.659 29.700 0.101 0.000 0.762 71 E HN 0.416 nan 8.360 nan 0.000 0.460 72 L N 1.080 122.292 121.223 -0.019 0.000 2.005 72 L HA -0.169 4.174 4.340 0.005 0.000 0.207 72 L C 2.630 179.345 176.870 -0.258 0.000 1.072 72 L CA 1.228 56.067 54.840 -0.002 0.000 0.744 72 L CB -0.330 41.808 42.059 0.133 0.000 0.895 72 L HN -0.002 nan 8.230 nan 0.000 0.433 73 K N -0.141 119.806 120.400 -0.755 0.000 2.074 73 K HA -0.269 4.054 4.320 0.005 0.000 0.209 73 K C 2.206 178.536 176.600 -0.451 0.000 1.048 73 K CA 1.543 57.130 56.287 -1.167 0.000 0.926 73 K CB -0.047 31.916 32.500 -0.895 0.000 0.713 73 K HN 0.139 nan 8.250 nan 0.000 0.444 74 E N 0.982 121.081 120.200 -0.169 0.000 2.085 74 E HA -0.176 4.177 4.350 0.005 0.000 0.194 74 E C 1.914 178.505 176.600 -0.015 0.000 0.994 74 E CA 1.228 57.600 56.400 -0.046 0.000 0.801 74 E CB -0.124 29.582 29.700 0.010 0.000 0.743 74 E HN 0.398 nan 8.360 nan 0.000 0.453 75 L N 0.333 121.572 121.223 0.025 0.000 2.478 75 L HA 0.041 4.383 4.340 0.005 0.000 0.223 75 L C 1.148 178.184 176.870 0.276 0.000 1.140 75 L CA 0.233 55.164 54.840 0.150 0.000 0.842 75 L CB -0.212 41.954 42.059 0.179 0.000 0.953 75 L HN -0.053 nan 8.230 nan 0.000 0.452 76 A N -0.682 122.190 122.820 0.087 0.000 2.340 76 A HA 0.252 4.575 4.320 0.005 0.000 0.268 76 A C 0.213 177.818 177.584 0.035 0.000 1.100 76 A CA -0.657 51.356 52.037 -0.040 0.000 0.803 76 A CB 0.178 19.018 19.000 -0.266 0.000 1.043 76 A HN 0.214 nan 8.150 nan 0.000 0.488 77 C N 1.770 121.118 119.300 0.080 0.000 2.563 77 C HA 0.248 4.711 4.460 0.005 0.000 0.411 77 C C 2.216 177.206 174.990 -0.000 0.000 1.386 77 C CA 0.412 59.482 59.018 0.087 0.000 1.703 77 C CB -0.727 27.035 27.740 0.037 0.000 2.596 77 C HN 1.032 nan 8.230 nan 0.000 0.605 78 A N 3.444 126.270 122.820 0.009 0.000 1.971 78 A HA -0.235 4.088 4.320 0.005 0.000 0.222 78 A C 2.314 179.881 177.584 -0.029 0.000 1.182 78 A CA 2.740 54.771 52.037 -0.009 0.000 0.649 78 A CB -0.966 18.033 19.000 -0.002 0.000 0.818 78 A HN 1.150 nan 8.150 nan 0.000 0.458 79 S N -0.687 114.991 115.700 -0.037 0.000 2.370 79 S HA -0.196 4.277 4.470 0.005 0.000 0.226 79 S C 1.520 176.076 174.600 -0.074 0.000 1.033 79 S CA 1.399 59.572 58.200 -0.045 0.000 1.011 79 S CB -0.434 62.742 63.200 -0.041 0.000 0.852 79 S HN 0.639 nan 8.310 nan 0.000 0.457 80 Q N 0.415 120.145 119.800 -0.116 0.000 2.282 80 Q HA 0.258 4.601 4.340 0.005 0.000 0.205 80 Q C 1.506 177.402 176.000 -0.173 0.000 0.915 80 Q CA -0.029 55.626 55.803 -0.247 0.000 0.949 80 Q CB -0.031 28.431 28.738 -0.461 0.000 1.035 80 Q HN 0.652 nan 8.270 nan 0.000 0.484 81 R N 0.884 121.345 120.500 -0.066 0.000 2.210 81 R HA -0.064 4.279 4.340 0.005 0.000 0.203 81 R C 1.188 177.533 176.300 0.074 0.000 1.010 81 R CA 1.045 57.158 56.100 0.021 0.000 1.008 81 R CB 0.169 30.444 30.300 -0.041 0.000 0.923 81 R HN 0.289 nan 8.270 nan 0.000 0.469 82 D N 0.248 120.651 120.400 0.005 0.000 2.351 82 D HA -0.158 4.485 4.640 0.005 0.000 0.216 82 D C 1.337 177.617 176.300 -0.033 0.000 0.968 82 D CA 0.744 54.742 54.000 -0.003 0.000 0.899 82 D CB -0.034 40.754 40.800 -0.020 0.000 0.907 82 D HN -0.036 nan 8.370 nan 0.000 0.514 83 R N -0.505 119.948 120.500 -0.078 0.000 2.275 83 R HA 0.114 4.457 4.340 0.005 0.000 0.199 83 R C -0.101 176.025 176.300 -0.291 0.000 0.989 83 R CA 0.015 55.980 56.100 -0.227 0.000 1.016 83 R CB -0.388 29.634 30.300 -0.464 0.000 0.918 83 R HN 0.266 nan 8.270 nan 0.000 0.473 84 F N 1.807 121.662 119.950 -0.158 0.000 2.303 84 F HA 0.313 4.843 4.527 0.004 0.000 0.368 84 F C 0.173 175.974 175.800 0.000 0.000 1.105 84 F CA -0.500 57.441 58.000 -0.099 0.000 1.153 84 F CB 0.865 39.714 39.000 -0.251 0.000 1.362 84 F HN -0.258 nan 8.300 nan 0.000 0.511 85 Q N 1.730 121.613 119.800 0.139 0.000 2.365 85 Q HA 0.811 5.154 4.340 0.005 0.000 0.269 85 Q C -1.241 174.766 176.000 0.012 0.000 1.061 85 Q CA -1.020 54.806 55.803 0.038 0.000 0.816 85 Q CB 3.407 32.157 28.738 0.019 0.000 1.325 85 Q HN 0.306 nan 8.270 nan 0.000 0.446 86 V N 2.017 121.881 119.914 -0.083 0.000 2.638 86 V HA 0.582 4.705 4.120 0.005 0.000 0.306 86 V C -1.196 174.914 176.094 0.027 0.000 1.052 86 V CA -0.798 61.428 62.300 -0.122 0.000 0.885 86 V CB 1.523 33.222 31.823 -0.207 0.000 0.999 86 V HN 0.951 nan 8.190 nan 0.000 0.424 87 H N 1.262 120.295 119.070 -0.061 0.000 3.094 87 H HA 0.594 5.154 4.556 0.006 0.000 0.346 87 H C -1.316 173.990 175.328 -0.036 0.000 1.238 87 H CA -0.959 55.074 56.048 -0.026 0.000 1.209 87 H CB 1.036 30.774 29.762 -0.039 0.000 1.911 87 H HN 0.444 nan 8.280 nan 0.000 0.540 88 N N 3.714 122.419 118.700 0.009 0.000 2.414 88 N HA 0.247 4.990 4.740 0.005 0.000 0.256 88 N C -2.621 172.931 175.510 0.071 0.000 1.029 88 N CA -1.736 51.299 53.050 -0.025 0.000 0.948 88 N CB 1.028 39.516 38.487 0.003 0.000 1.102 88 N HN 0.466 nan 8.380 nan 0.000 0.496 89 P HA -0.065 nan 4.420 nan 0.000 0.265 89 P C -0.500 176.725 177.300 -0.124 0.000 1.187 89 P CA 0.548 63.590 63.100 -0.098 0.000 0.766 89 P CB 0.183 31.755 31.700 -0.214 0.000 0.820 90 H N 0.441 119.546 119.070 0.058 0.000 3.010 90 H HA -0.190 4.369 4.556 0.005 0.000 0.272 90 H C 0.567 175.911 175.328 0.026 0.000 1.151 90 H CA 0.775 56.841 56.048 0.029 0.000 1.159 90 H CB -1.755 28.018 29.762 0.018 0.000 1.295 90 H HN 0.539 nan 8.280 nan 0.000 0.344 91 E N -1.961 118.297 120.200 0.097 0.000 3.253 91 E HA -0.257 4.096 4.350 0.005 0.000 0.284 91 E C -0.021 176.616 176.600 0.061 0.000 0.958 91 E CA 1.091 57.533 56.400 0.069 0.000 0.917 91 E CB -1.451 28.280 29.700 0.053 0.000 1.466 91 E HN 0.658 nan 8.360 nan 0.000 0.455 92 N N 1.642 120.392 118.700 0.083 0.000 2.430 92 N HA 0.024 4.767 4.740 0.005 0.000 0.265 92 N C 0.615 176.144 175.510 0.032 0.000 1.100 92 N CA 0.050 53.139 53.050 0.064 0.000 0.961 92 N CB 0.962 39.509 38.487 0.099 0.000 1.075 92 N HN -0.144 nan 8.380 nan 0.000 0.478 93 D N 3.320 123.728 120.400 0.013 0.000 2.126 93 D HA -0.191 4.452 4.640 0.005 0.000 0.190 93 D C 1.460 177.755 176.300 -0.009 0.000 1.001 93 D CA 1.753 55.751 54.000 -0.004 0.000 0.841 93 D CB -0.277 40.515 40.800 -0.013 0.000 0.949 93 D HN 0.728 nan 8.370 nan 0.000 0.446 94 A N -0.603 122.217 122.820 -0.000 0.000 2.117 94 A HA -0.172 4.151 4.320 0.005 0.000 0.224 94 A C 1.031 178.612 177.584 -0.005 0.000 1.167 94 A CA 1.691 53.728 52.037 -0.000 0.000 0.664 94 A CB -0.274 18.731 19.000 0.009 0.000 0.811 94 A HN 0.290 nan 8.150 nan 0.000 0.470 95 T N -1.257 113.289 114.554 -0.013 0.000 2.912 95 T HA 0.590 4.943 4.350 0.005 0.000 0.299 95 T C -0.827 173.827 174.700 -0.076 0.000 1.052 95 T CA -0.265 61.814 62.100 -0.036 0.000 0.996 95 T CB 1.803 70.654 68.868 -0.029 0.000 1.070 95 T HN 0.404 nan 8.240 nan 0.000 0.465 96 I N 3.196 123.702 120.570 -0.106 0.000 2.500 96 I HA 0.576 4.749 4.170 0.005 0.000 0.286 96 I C -1.580 174.402 176.117 -0.224 0.000 1.063 96 I CA -1.128 60.074 61.300 -0.163 0.000 1.062 96 I CB 0.741 38.669 38.000 -0.121 0.000 1.223 96 I HN 0.625 nan 8.210 nan 0.000 0.435 97 I N 7.787 128.129 120.570 -0.379 0.000 2.359 97 I HA 0.393 4.566 4.170 0.005 0.000 0.294 97 I C -0.659 175.236 176.117 -0.371 0.000 0.987 97 I CA -0.646 60.423 61.300 -0.386 0.000 1.225 97 I CB 1.538 39.235 38.000 -0.506 0.000 1.366 97 I HN 0.395 nan 8.210 nan 0.000 0.466 98 L N 7.287 128.319 121.223 -0.318 0.000 2.329 98 L HA 0.728 5.071 4.340 0.005 0.000 0.279 98 L C -0.389 176.381 176.870 -0.167 0.000 1.014 98 L CA -0.806 53.757 54.840 -0.463 0.000 0.814 98 L CB 1.571 43.066 42.059 -0.939 0.000 1.257 98 L HN 0.684 nan 8.230 nan 0.000 0.424 99 R N 2.724 123.245 120.500 0.034 0.000 2.680 99 R HA 0.712 5.055 4.340 0.005 0.000 0.269 99 R C -1.703 174.648 176.300 0.086 0.000 1.026 99 R CA -0.893 55.273 56.100 0.110 0.000 0.889 99 R CB 1.954 32.277 30.300 0.039 0.000 1.241 99 R HN 0.480 nan 8.270 nan 0.000 0.463 100 I N 2.804 123.340 120.570 -0.058 0.000 2.378 100 I HA 0.355 4.528 4.170 0.005 0.000 0.291 100 I C -0.436 175.585 176.117 -0.161 0.000 0.992 100 I CA -1.166 59.961 61.300 -0.289 0.000 1.154 100 I CB 1.884 39.677 38.000 -0.345 0.000 1.315 100 I HN 0.387 nan 8.210 nan 0.000 0.448 101 M N 4.356 123.843 119.600 -0.187 0.000 2.336 101 M HA 0.351 4.834 4.480 0.005 0.000 0.342 101 M C -0.156 176.114 176.300 -0.050 0.000 1.128 101 M CA -0.718 54.526 55.300 -0.092 0.000 1.016 101 M CB 1.122 33.670 32.600 -0.087 0.000 1.665 101 M HN 0.424 nan 8.290 nan 0.000 0.445 102 D N 1.378 121.781 120.400 0.005 0.000 2.354 102 D HA -0.024 4.619 4.640 0.005 0.000 0.238 102 D C 1.060 177.379 176.300 0.032 0.000 1.250 102 D CA 0.197 54.227 54.000 0.050 0.000 0.911 102 D CB 0.894 41.716 40.800 0.037 0.000 1.163 102 D HN 0.417 nan 8.370 nan 0.000 0.456 103 Q N 0.538 120.372 119.800 0.058 0.000 2.096 103 Q HA -0.151 4.192 4.340 0.005 0.000 0.208 103 Q C 0.816 176.819 176.000 0.005 0.000 0.993 103 Q CA 1.317 57.140 55.803 0.034 0.000 0.862 103 Q CB -0.208 28.555 28.738 0.042 0.000 0.915 103 Q HN 0.472 nan 8.270 nan 0.000 0.416 104 N N 0.914 119.617 118.700 0.005 0.000 2.327 104 N HA -0.013 4.730 4.740 0.005 0.000 0.231 104 N C -0.464 175.040 175.510 -0.009 0.000 1.130 104 N CA -0.019 53.029 53.050 -0.003 0.000 0.845 104 N CB 0.336 38.823 38.487 0.000 0.000 1.073 104 N HN 0.292 nan 8.380 nan 0.000 0.496 105 E N 0.990 121.180 120.200 -0.016 0.000 2.405 105 E HA -0.240 4.113 4.350 0.005 0.000 0.240 105 E C -1.015 175.575 176.600 -0.017 0.000 1.269 105 E CA 0.757 57.143 56.400 -0.024 0.000 0.716 105 E CB -0.881 28.800 29.700 -0.032 0.000 1.228 105 E HN 0.461 nan 8.360 nan 0.000 0.393 106 E N 0.732 120.928 120.200 -0.007 0.000 2.055 106 E HA 0.263 4.616 4.350 0.005 0.000 0.274 106 E C -0.342 176.261 176.600 0.004 0.000 0.949 106 E CA -0.662 55.737 56.400 -0.002 0.000 0.775 106 E CB 0.794 30.496 29.700 0.004 0.000 1.097 106 E HN 0.286 nan 8.360 nan 0.000 0.404 107 N N 2.768 121.468 118.700 -0.000 0.000 4.707 107 N HA -0.198 4.545 4.740 0.005 0.000 0.346 107 N C -1.485 174.027 175.510 0.003 0.000 1.724 107 N CA 0.713 53.766 53.050 0.004 0.000 2.904 107 N CB 0.210 38.707 38.487 0.016 0.000 0.410 107 N HN 0.476 nan 8.380 nan 0.000 0.805 108 E N 2.539 122.740 120.200 0.001 0.000 2.146 108 E HA 0.318 4.671 4.350 0.005 0.000 0.282 108 E C 0.841 177.446 176.600 0.009 0.000 0.989 108 E CA -0.586 55.812 56.400 -0.003 0.000 0.799 108 E CB 0.953 30.648 29.700 -0.008 0.000 1.088 108 E HN 0.441 nan 8.360 nan 0.000 0.397 109 L N 2.252 123.485 121.223 0.017 0.000 2.005 109 L HA -0.030 4.313 4.340 0.005 0.000 0.207 109 L C 0.650 177.538 176.870 0.030 0.000 1.072 109 L CA 0.915 55.781 54.840 0.044 0.000 0.744 109 L CB -0.137 41.959 42.059 0.061 0.000 0.895 109 L HN 0.417 nan 8.230 nan 0.000 0.433 110 L N -0.277 120.952 121.223 0.011 0.000 2.362 110 L HA 0.476 4.819 4.340 0.005 0.000 0.275 110 L C -0.482 176.393 176.870 0.009 0.000 0.998 110 L CA -0.223 54.621 54.840 0.007 0.000 0.820 110 L CB 1.564 43.641 42.059 0.030 0.000 1.270 110 L HN 0.032 nan 8.230 nan 0.000 0.415 111 R N 5.727 126.215 120.500 -0.020 0.000 2.502 111 R HA 0.668 5.011 4.340 0.005 0.000 0.300 111 R C -1.835 174.429 176.300 -0.060 0.000 0.984 111 R CA -0.533 55.550 56.100 -0.029 0.000 0.882 111 R CB 1.174 31.449 30.300 -0.042 0.000 1.180 111 R HN 0.748 nan 8.270 nan 0.000 0.444 112 I N 3.160 123.697 120.570 -0.054 0.000 2.433 112 I HA 0.338 4.511 4.170 0.005 0.000 0.292 112 I C -0.442 175.627 176.117 -0.080 0.000 1.001 112 I CA -0.706 60.557 61.300 -0.062 0.000 1.119 112 I CB 2.507 40.493 38.000 -0.022 0.000 1.289 112 I HN 0.543 nan 8.210 nan 0.000 0.438 113 T N 5.295 119.823 114.554 -0.042 0.000 2.812 113 T HA 0.437 4.790 4.350 0.005 0.000 0.282 113 T C -0.620 174.101 174.700 0.035 0.000 0.990 113 T CA -0.733 61.343 62.100 -0.040 0.000 0.960 113 T CB 1.384 70.228 68.868 -0.041 0.000 0.948 113 T HN 0.468 nan 8.240 nan 0.000 0.438 114 Q N 2.893 122.696 119.800 0.006 0.000 2.339 114 Q HA 0.406 4.749 4.340 0.005 0.000 0.268 114 Q C -0.339 175.676 176.000 0.025 0.000 1.027 114 Q CA -0.784 55.052 55.803 0.055 0.000 0.759 114 Q CB 1.355 30.094 28.738 0.002 0.000 1.244 114 Q HN 0.483 nan 8.270 nan 0.000 0.464 115 N N -0.155 118.582 118.700 0.062 0.000 2.577 115 N HA 0.181 4.924 4.740 0.005 0.000 0.296 115 N C 1.334 176.870 175.510 0.043 0.000 1.357 115 N CA 0.227 53.301 53.050 0.039 0.000 0.896 115 N CB 0.136 38.648 38.487 0.042 0.000 1.102 115 N HN 0.538 nan 8.380 nan 0.000 0.506 116 T N -2.449 112.129 114.554 0.039 0.000 2.894 116 T HA -0.041 4.312 4.350 0.005 0.000 0.258 116 T C 0.686 175.417 174.700 0.051 0.000 1.043 116 T CA 1.280 63.399 62.100 0.032 0.000 1.141 116 T CB -0.170 68.712 68.868 0.022 0.000 0.873 116 T HN 0.617 nan 8.240 nan 0.000 0.449 117 D N 1.172 121.614 120.400 0.070 0.000 2.525 117 D HA 0.092 4.735 4.640 0.005 0.000 0.231 117 D C 0.134 176.518 176.300 0.140 0.000 1.216 117 D CA -0.073 53.982 54.000 0.092 0.000 0.813 117 D CB 0.134 40.971 40.800 0.061 0.000 1.108 117 D HN 0.542 nan 8.370 nan 0.000 0.524 118 T N -0.985 113.659 114.554 0.150 0.000 2.907 118 T HA 0.719 5.072 4.350 0.005 0.000 0.292 118 T C -0.389 174.485 174.700 0.289 0.000 1.043 118 T CA -0.934 61.258 62.100 0.153 0.000 1.003 118 T CB 1.694 70.586 68.868 0.039 0.000 1.084 118 T HN 0.158 nan 8.240 nan 0.000 0.483 119 F N -0.628 119.358 119.950 0.059 0.000 2.613 119 F HA 0.869 5.397 4.527 0.002 0.000 0.310 119 F C -0.425 175.453 175.800 0.130 0.000 1.085 119 F CA -1.050 56.995 58.000 0.075 0.000 0.945 119 F CB 1.875 40.930 39.000 0.092 0.000 1.298 119 F HN 0.898 nan 8.300 nan 0.000 0.455 120 S N 1.235 116.999 115.700 0.106 0.000 2.588 120 S HA 0.736 5.209 4.470 0.005 0.000 0.275 120 S C -1.791 172.659 174.600 -0.250 0.000 1.130 120 S CA -0.801 57.344 58.200 -0.091 0.000 0.855 120 S CB 1.595 64.732 63.200 -0.105 0.000 1.116 120 S HN 1.302 nan 8.310 nan 0.000 0.472 121 C N 1.585 120.490 119.300 -0.658 0.000 2.431 121 C HA 0.709 5.172 4.460 0.005 0.000 0.321 121 C C -0.721 174.022 174.990 -0.411 0.000 1.202 121 C CA -0.124 58.521 59.018 -0.622 0.000 1.398 121 C CB 0.303 27.421 27.740 -1.038 0.000 2.047 121 C HN 1.007 nan 8.230 nan 0.000 0.465 122 E N 3.117 123.179 120.200 -0.230 0.000 2.195 122 E HA 0.668 5.021 4.350 0.005 0.000 0.271 122 E C -1.251 175.287 176.600 -0.104 0.000 0.923 122 E CA -0.584 55.730 56.400 -0.142 0.000 0.790 122 E CB 2.261 31.892 29.700 -0.114 0.000 1.155 122 E HN 0.514 nan 8.360 nan 0.000 0.402 123 V N 4.449 124.327 119.914 -0.059 0.000 2.525 123 V HA 0.091 4.214 4.120 0.005 0.000 0.299 123 V C 0.087 176.135 176.094 -0.077 0.000 1.034 123 V CA -0.716 61.563 62.300 -0.035 0.000 0.863 123 V CB 1.566 33.374 31.823 -0.024 0.000 0.999 123 V HN 0.773 nan 8.190 nan 0.000 0.423 124 M N 2.732 122.320 119.600 -0.019 0.000 2.703 124 M HA -0.211 4.271 4.480 0.005 0.000 0.186 124 M C 1.267 177.500 176.300 -0.113 0.000 0.582 124 M CA 1.397 56.685 55.300 -0.021 0.000 0.578 124 M CB -2.413 30.225 32.600 0.063 0.000 2.115 124 M HN 1.671 nan 8.290 nan 0.000 0.611 125 G N -0.116 108.615 108.800 -0.114 0.000 2.143 125 G HA2 -0.268 3.695 3.960 0.005 0.000 0.248 125 G HA3 -0.268 3.695 3.960 0.005 0.000 0.248 125 G C 0.089 174.873 174.900 -0.192 0.000 0.991 125 G CA 0.400 45.427 45.100 -0.122 0.000 0.689 125 G HN 0.626 nan 8.290 nan 0.000 0.522 126 N N 0.244 118.769 118.700 -0.292 0.000 2.444 126 N HA 0.371 5.113 4.740 0.005 0.000 0.271 126 N C -0.070 175.305 175.510 -0.226 0.000 1.069 126 N CA -0.535 52.303 53.050 -0.352 0.000 0.965 126 N CB 1.852 39.959 38.487 -0.634 0.000 1.092 126 N HN 0.186 nan 8.380 nan 0.000 0.476 127 L N 3.608 124.703 121.223 -0.214 0.000 2.456 127 L HA 0.044 4.387 4.340 0.005 0.000 0.277 127 L C 0.294 177.033 176.870 -0.218 0.000 1.124 127 L CA 0.404 55.136 54.840 -0.180 0.000 0.880 127 L CB -0.393 41.579 42.059 -0.145 0.000 1.192 127 L HN 0.490 nan 8.230 nan 0.000 0.463 128 Y N 5.703 125.843 120.300 -0.266 0.000 2.389 128 Y HA 0.201 4.753 4.550 0.004 0.000 0.292 128 Y C 0.068 175.907 175.900 -0.101 0.000 1.117 128 Y CA 0.640 58.607 58.100 -0.222 0.000 1.195 128 Y CB 0.360 38.645 38.460 -0.292 0.000 1.076 128 Y HN 0.611 nan 8.280 nan 0.000 0.548 129 F N -1.486 118.466 119.950 0.004 0.000 2.672 129 F HA 0.494 5.026 4.527 0.009 0.000 0.311 129 F C -2.183 173.538 175.800 -0.132 0.000 1.113 129 F CA -2.145 55.811 58.000 -0.073 0.000 0.996 129 F CB 0.554 39.509 39.000 -0.075 0.000 1.286 129 F HN -0.321 nan 8.300 nan 0.000 0.441 130 L N 4.947 126.255 121.223 0.142 0.000 2.333 130 L HA 0.693 5.036 4.340 0.005 0.000 0.280 130 L C -1.284 175.520 176.870 -0.109 0.000 1.004 130 L CA -0.706 54.138 54.840 0.007 0.000 0.820 130 L CB 1.556 43.583 42.059 -0.052 0.000 1.247 130 L HN 0.712 nan 8.230 nan 0.000 0.416 131 M N 4.530 123.888 119.600 -0.405 0.000 2.456 131 M HA 0.397 4.879 4.480 0.005 0.000 0.324 131 M C -0.788 175.241 176.300 -0.452 0.000 1.124 131 M CA -0.585 54.364 55.300 -0.585 0.000 0.959 131 M CB 1.698 33.692 32.600 -1.010 0.000 1.692 131 M HN 0.414 nan 8.290 nan 0.000 0.444 132 K N 2.762 123.053 120.400 -0.182 0.000 2.367 132 K HA 0.317 4.640 4.320 0.005 0.000 0.263 132 K C -0.974 175.666 176.600 0.066 0.000 1.000 132 K CA -0.434 55.837 56.287 -0.027 0.000 0.891 132 K CB 0.897 33.386 32.500 -0.018 0.000 1.117 132 K HN 0.705 nan 8.250 nan 0.000 0.443 133 D N 2.886 123.408 120.400 0.204 0.000 2.494 133 D HA 0.267 4.910 4.640 0.005 0.000 0.259 133 D C -0.740 175.627 176.300 0.112 0.000 1.109 133 D CA -0.653 53.459 54.000 0.186 0.000 1.040 133 D CB 0.895 41.856 40.800 0.269 0.000 1.175 133 D HN 0.426 nan 8.370 nan 0.000 0.584 134 R N 0.130 120.677 120.500 0.079 0.000 2.352 134 R HA 0.322 4.665 4.340 0.005 0.000 0.304 134 R C -1.788 174.539 176.300 0.046 0.000 1.104 134 R CA -1.354 54.779 56.100 0.056 0.000 0.991 134 R CB 1.641 31.967 30.300 0.044 0.000 1.140 134 R HN 0.377 nan 8.270 nan 0.000 0.540 135 P HA 0.004 nan 4.420 nan 0.000 0.255 135 P C -0.554 176.761 177.300 0.025 0.000 1.357 135 P CA -0.001 63.117 63.100 0.028 0.000 0.839 135 P CB 0.185 31.901 31.700 0.028 0.000 1.356 136 D N 1.342 121.761 120.400 0.031 0.000 2.346 136 D HA 0.018 4.661 4.640 0.005 0.000 0.260 136 D C 1.532 177.855 176.300 0.037 0.000 1.252 136 D CA -0.212 53.809 54.000 0.034 0.000 0.895 136 D CB 0.415 41.240 40.800 0.042 0.000 1.097 136 D HN 0.152 nan 8.370 nan 0.000 0.489 137 I N 0.711 121.301 120.570 0.034 0.000 2.928 137 I HA 0.018 4.191 4.170 0.005 0.000 0.266 137 I C 0.289 176.441 176.117 0.057 0.000 1.234 137 I CA 0.234 61.558 61.300 0.040 0.000 1.483 137 I CB 0.045 38.064 38.000 0.033 0.000 1.097 137 I HN 0.114 nan 8.210 nan 0.000 0.455 138 L N 2.015 123.275 121.223 0.062 0.000 2.407 138 L HA 0.327 4.670 4.340 0.005 0.000 0.261 138 L C 1.020 177.966 176.870 0.127 0.000 1.108 138 L CA 0.476 55.371 54.840 0.093 0.000 0.995 138 L CB 0.412 42.502 42.059 0.053 0.000 1.349 138 L HN 0.091 nan 8.230 nan 0.000 0.423 139 K N -0.366 120.108 120.400 0.124 0.000 2.244 139 K HA 0.109 4.432 4.320 0.005 0.000 0.200 139 K C 1.757 178.415 176.600 0.097 0.000 1.052 139 K CA 0.291 56.636 56.287 0.097 0.000 0.980 139 K CB 0.441 32.980 32.500 0.064 0.000 0.838 139 K HN 0.365 nan 8.250 nan 0.000 0.481 140 S N 0.564 116.334 115.700 0.117 0.000 2.520 140 S HA -0.099 4.374 4.470 0.005 0.000 0.249 140 S C 0.053 174.573 174.600 -0.134 0.000 0.983 140 S CA 0.843 59.057 58.200 0.023 0.000 0.958 140 S CB -0.365 62.867 63.200 0.053 0.000 0.750 140 S HN 0.288 nan 8.310 nan 0.000 0.527 141 H N 0.216 119.309 119.070 0.037 0.000 2.800 141 H HA 0.198 4.756 4.556 0.005 0.000 0.322 141 H C -2.214 173.138 175.328 0.039 0.000 0.979 141 H CA -1.722 54.351 56.048 0.041 0.000 1.277 141 H CB 1.924 31.720 29.762 0.056 0.000 1.484 141 H HN 0.072 nan 8.280 nan 0.000 0.512 142 P HA -0.062 nan 4.420 nan 0.000 0.245 142 P C 1.065 178.411 177.300 0.078 0.000 1.203 142 P CA 0.481 63.623 63.100 0.070 0.000 0.792 142 P CB 0.485 32.206 31.700 0.035 0.000 0.997 143 Q N -1.478 118.384 119.800 0.103 0.000 2.331 143 Q HA 0.103 4.446 4.340 0.005 0.000 0.203 143 Q C 0.433 176.494 176.000 0.101 0.000 0.944 143 Q CA 0.507 56.367 55.803 0.095 0.000 0.892 143 Q CB -0.196 28.606 28.738 0.107 0.000 0.983 143 Q HN 0.129 nan 8.270 nan 0.000 0.482 144 M N 1.974 121.646 119.600 0.120 0.000 2.134 144 M HA 0.332 4.814 4.480 0.005 0.000 0.310 144 M C -1.359 174.988 176.300 0.079 0.000 0.966 144 M CA -0.323 55.041 55.300 0.106 0.000 0.922 144 M CB 2.199 34.869 32.600 0.117 0.000 1.537 144 M HN -0.127 nan 8.290 nan 0.000 0.424 145 T N 3.688 118.274 114.554 0.054 0.000 2.869 145 T HA 0.811 5.164 4.350 0.005 0.000 0.295 145 T C -0.688 174.023 174.700 0.018 0.000 0.987 145 T CA -0.318 61.803 62.100 0.034 0.000 1.109 145 T CB 0.609 69.490 68.868 0.023 0.000 0.932 145 T HN 0.736 nan 8.240 nan 0.000 0.518 146 A N 4.126 126.954 122.820 0.014 0.000 2.497 146 A HA 0.627 4.950 4.320 0.005 0.000 0.280 146 A C -0.611 176.971 177.584 -0.003 0.000 1.065 146 A CA -0.748 51.286 52.037 -0.004 0.000 0.781 146 A CB 1.092 20.094 19.000 0.005 0.000 1.289 146 A HN 0.839 nan 8.150 nan 0.000 0.415 147 M N 3.237 122.827 119.600 -0.017 0.000 2.598 147 M HA 0.765 5.248 4.480 0.005 0.000 0.317 147 M C -1.774 174.511 176.300 -0.026 0.000 1.179 147 M CA -0.818 54.475 55.300 -0.013 0.000 0.936 147 M CB 1.353 33.947 32.600 -0.010 0.000 1.713 147 M HN 0.587 nan 8.290 nan 0.000 0.460 148 I N 3.484 124.042 120.570 -0.019 0.000 2.354 148 I HA 0.345 4.518 4.170 0.005 0.000 0.292 148 I C -0.485 175.616 176.117 -0.026 0.000 0.989 148 I CA -0.404 60.881 61.300 -0.025 0.000 1.188 148 I CB 1.673 39.665 38.000 -0.013 0.000 1.342 148 I HN 0.643 nan 8.210 nan 0.000 0.457 149 K N 6.427 126.807 120.400 -0.033 0.000 2.159 149 K HA 0.646 4.969 4.320 0.005 0.000 0.266 149 K C -0.743 175.835 176.600 -0.036 0.000 0.975 149 K CA -0.756 55.512 56.287 -0.032 0.000 0.865 149 K CB 1.578 34.059 32.500 -0.031 0.000 1.087 149 K HN 0.466 nan 8.250 nan 0.000 0.446 150 R N 1.742 122.218 120.500 -0.041 0.000 2.740 150 R HA 0.465 4.808 4.340 0.005 0.000 0.282 150 R C -0.710 175.562 176.300 -0.046 0.000 0.969 150 R CA -0.983 55.087 56.100 -0.049 0.000 0.918 150 R CB 2.082 32.342 30.300 -0.068 0.000 1.175 150 R HN 0.674 nan 8.270 nan 0.000 0.464 151 R N 0.762 121.238 120.500 -0.039 0.000 2.740 151 R HA 0.275 4.618 4.340 0.005 0.000 0.273 151 R C -1.424 174.882 176.300 0.010 0.000 0.998 151 R CA -0.931 55.164 56.100 -0.007 0.000 0.900 151 R CB 0.824 31.126 30.300 0.003 0.000 1.223 151 R HN 0.550 nan 8.270 nan 0.000 0.466 152 Y N 1.436 121.704 120.300 -0.053 0.000 2.620 152 Y HA 0.162 4.715 4.550 0.004 0.000 0.330 152 Y C -0.500 175.390 175.900 -0.016 0.000 1.186 152 Y CA 0.774 58.850 58.100 -0.040 0.000 1.467 152 Y CB 0.968 39.443 38.460 0.025 0.000 1.262 152 Y HN 0.657 nan 8.280 nan 0.000 0.550 153 S N 5.073 120.279 115.700 -0.824 0.000 2.449 153 S HA 0.207 4.680 4.470 0.005 0.000 0.310 153 S C 0.734 174.704 174.600 -1.050 0.000 1.096 153 S CA -0.675 57.103 58.200 -0.704 0.000 1.095 153 S CB 1.054 64.049 63.200 -0.342 0.000 1.007 153 S HN 0.957 nan 8.310 nan 0.000 0.474 154 E N 3.336 123.172 120.200 -0.607 0.000 2.158 154 E HA -0.030 4.323 4.350 0.005 0.000 0.191 154 E C 1.635 178.130 176.600 -0.175 0.000 0.982 154 E CA 0.534 56.767 56.400 -0.279 0.000 0.823 154 E CB 0.074 29.792 29.700 0.031 0.000 0.766 154 E HN 0.832 nan 8.360 nan 0.000 0.468 155 I N 0.155 120.572 120.570 -0.255 0.000 2.614 155 I HA -0.168 4.005 4.170 0.005 0.000 0.258 155 I C 1.167 177.100 176.117 -0.306 0.000 1.189 155 I CA 0.811 61.887 61.300 -0.374 0.000 1.462 155 I CB 0.402 37.972 38.000 -0.717 0.000 1.092 155 I HN -0.035 nan 8.210 nan 0.000 0.442 156 V N -0.366 119.378 119.914 -0.284 0.000 3.556 156 V HA 0.129 4.252 4.120 0.005 0.000 0.287 156 V C 0.426 176.419 176.094 -0.169 0.000 1.422 156 V CA 0.355 62.502 62.300 -0.254 0.000 1.038 156 V CB -0.056 31.603 31.823 -0.273 0.000 0.850 156 V HN 0.443 nan 8.190 nan 0.000 0.437 157 D N 0.020 120.355 120.400 -0.108 0.000 2.723 157 D HA -0.253 4.390 4.640 0.005 0.000 0.236 157 D C -0.752 175.587 176.300 0.064 0.000 1.138 157 D CA 0.913 55.008 54.000 0.158 0.000 0.676 157 D CB -1.010 39.890 40.800 0.168 0.000 1.069 157 D HN 0.544 nan 8.370 nan 0.000 0.430 158 Y N -1.857 118.262 120.300 -0.301 0.000 2.641 158 Y HA 0.437 4.989 4.550 0.004 0.000 0.333 158 Y C -2.386 173.348 175.900 -0.277 0.000 1.174 158 Y CA -1.652 56.086 58.100 -0.604 0.000 1.057 158 Y CB 1.283 39.404 38.460 -0.565 0.000 1.322 158 Y HN -0.221 nan 8.280 nan 0.000 0.457 159 P HA 0.286 nan 4.420 nan 0.000 0.270 159 P C -1.413 175.790 177.300 -0.162 0.000 1.223 159 P CA 0.100 63.021 63.100 -0.298 0.000 0.785 159 P CB 1.224 32.707 31.700 -0.362 0.000 0.923 160 L N 2.221 123.386 121.223 -0.097 0.000 2.434 160 L HA 0.529 4.872 4.340 0.005 0.000 0.260 160 L C -2.723 174.127 176.870 -0.034 0.000 0.983 160 L CA -2.560 52.253 54.840 -0.045 0.000 0.820 160 L CB 2.150 44.164 42.059 -0.075 0.000 1.361 160 L HN 0.133 nan 8.230 nan 0.000 0.410 161 P HA 0.171 nan 4.420 nan 0.000 0.264 161 P C -0.268 177.013 177.300 -0.031 0.000 1.229 161 P CA 0.254 63.345 63.100 -0.015 0.000 0.780 161 P CB 0.470 32.172 31.700 0.004 0.000 0.808 162 S N 0.994 116.671 115.700 -0.039 0.000 2.506 162 S HA 0.188 4.661 4.470 0.005 0.000 0.219 162 S C 0.498 175.068 174.600 -0.050 0.000 1.031 162 S CA 0.215 58.389 58.200 -0.044 0.000 0.911 162 S CB 0.001 63.177 63.200 -0.040 0.000 0.812 162 S HN 0.336 nan 8.310 nan 0.000 0.497 163 T N 2.344 116.867 114.554 -0.052 0.000 2.982 163 T HA 0.542 4.895 4.350 0.005 0.000 0.321 163 T C -1.878 172.779 174.700 -0.072 0.000 1.229 163 T CA -0.561 61.502 62.100 -0.063 0.000 1.044 163 T CB 2.093 70.931 68.868 -0.050 0.000 1.184 163 T HN 0.196 nan 8.240 nan 0.000 0.477 164 L N 2.486 123.648 121.223 -0.102 0.000 2.307 164 L HA 0.719 5.062 4.340 0.005 0.000 0.282 164 L C -0.931 175.876 176.870 -0.105 0.000 1.051 164 L CA -0.553 54.216 54.840 -0.118 0.000 0.804 164 L CB 0.479 42.422 42.059 -0.194 0.000 1.197 164 L HN 0.861 nan 8.230 nan 0.000 0.431 165 C N 6.178 125.428 119.300 -0.083 0.000 2.281 165 C HA 0.568 5.030 4.460 0.005 0.000 0.323 165 C C -0.070 174.870 174.990 -0.083 0.000 1.270 165 C CA -1.002 57.972 59.018 -0.073 0.000 1.559 165 C CB -0.051 27.662 27.740 -0.044 0.000 2.239 165 C HN 0.664 nan 8.230 nan 0.000 0.488 166 L N 3.701 124.855 121.223 -0.115 0.000 2.319 166 L HA 0.416 4.759 4.340 0.005 0.000 0.281 166 L C -0.033 176.774 176.870 -0.104 0.000 1.005 166 L CA -0.006 54.746 54.840 -0.146 0.000 0.828 166 L CB 0.889 42.754 42.059 -0.323 0.000 1.227 166 L HN 0.727 nan 8.230 nan 0.000 0.415 167 N N 4.882 123.553 118.700 -0.047 0.000 2.609 167 N HA 0.391 5.134 4.740 0.005 0.000 0.234 167 N C -2.588 172.934 175.510 0.021 0.000 1.001 167 N CA -1.359 51.683 53.050 -0.012 0.000 0.926 167 N CB 1.297 39.785 38.487 0.001 0.000 1.130 167 N HN 0.222 nan 8.380 nan 0.000 0.510 168 P HA 0.195 nan 4.420 nan 0.000 0.279 168 P C -0.122 177.217 177.300 0.066 0.000 1.276 168 P CA -0.379 62.774 63.100 0.088 0.000 0.801 168 P CB 0.925 32.708 31.700 0.139 0.000 1.127 169 A N 0.442 123.304 122.820 0.071 0.000 2.072 169 A HA 0.134 4.457 4.320 0.005 0.000 0.216 169 A C 2.014 179.628 177.584 0.049 0.000 1.156 169 A CA 1.662 53.731 52.037 0.052 0.000 0.701 169 A CB -1.479 17.551 19.000 0.049 0.000 0.816 169 A HN 0.616 nan 8.150 nan 0.000 0.458 170 G N -0.857 107.980 108.800 0.063 0.000 2.510 170 G HA2 0.423 4.386 3.960 0.005 0.000 0.212 170 G HA3 0.423 4.386 3.960 0.005 0.000 0.212 170 G C 0.570 175.503 174.900 0.056 0.000 1.151 170 G CA 0.844 45.978 45.100 0.057 0.000 0.817 170 G HN 0.824 nan 8.290 nan 0.000 0.534 171 A N 0.040 122.900 122.820 0.067 0.000 2.374 171 A HA 0.793 5.116 4.320 0.005 0.000 0.317 171 A C -2.849 174.755 177.584 0.034 0.000 1.094 171 A CA -1.419 50.651 52.037 0.055 0.000 0.765 171 A CB 1.500 20.546 19.000 0.077 0.000 1.268 171 A HN 0.053 nan 8.150 nan 0.000 0.438 172 P HA 0.191 nan 4.420 nan 0.000 0.269 172 P C -0.350 176.949 177.300 -0.001 0.000 1.209 172 P CA -0.052 63.055 63.100 0.011 0.000 0.776 172 P CB 0.189 31.895 31.700 0.009 0.000 0.876 173 I N 2.364 122.928 120.570 -0.009 0.000 3.197 173 I HA -0.174 3.999 4.170 0.005 0.000 0.293 173 I C 0.431 176.526 176.117 -0.036 0.000 1.227 173 I CA 0.586 61.870 61.300 -0.026 0.000 1.369 173 I CB -0.967 37.020 38.000 -0.022 0.000 1.441 173 I HN 0.120 nan 8.210 nan 0.000 0.539 174 L N 6.530 127.717 121.223 -0.060 0.000 2.367 174 L HA 0.237 4.580 4.340 0.005 0.000 0.275 174 L C 0.642 177.468 176.870 -0.073 0.000 1.129 174 L CA 0.186 54.990 54.840 -0.060 0.000 0.839 174 L CB 0.581 42.592 42.059 -0.081 0.000 1.133 174 L HN 0.527 nan 8.230 nan 0.000 0.453 175 S N 1.801 117.470 115.700 -0.051 0.000 2.608 175 S HA 0.670 5.143 4.470 0.005 0.000 0.291 175 S C -0.414 174.147 174.600 -0.064 0.000 1.146 175 S CA -0.583 57.581 58.200 -0.061 0.000 1.043 175 S CB 2.004 65.177 63.200 -0.044 0.000 1.037 175 S HN 0.309 nan 8.310 nan 0.000 0.520 176 V N 4.926 124.782 119.914 -0.096 0.000 2.447 176 V HA 0.366 4.489 4.120 0.005 0.000 0.292 176 V C -2.305 173.726 176.094 -0.104 0.000 1.021 176 V CA -1.869 60.363 62.300 -0.114 0.000 0.850 176 V CB 1.659 33.342 31.823 -0.234 0.000 1.005 176 V HN 0.684 nan 8.190 nan 0.000 0.426 177 P HA 0.236 nan 4.420 nan 0.000 0.269 177 P C -0.057 177.197 177.300 -0.076 0.000 1.209 177 P CA 0.115 63.176 63.100 -0.065 0.000 0.776 177 P CB 1.440 33.110 31.700 -0.050 0.000 0.876 178 L N 0.880 122.061 121.223 -0.070 0.000 3.259 178 L HA 0.136 4.479 4.340 0.005 0.000 0.292 178 L C 1.084 177.916 176.870 -0.063 0.000 1.219 178 L CA -0.051 54.749 54.840 -0.067 0.000 1.035 178 L CB 0.073 42.095 42.059 -0.062 0.000 1.424 178 L HN 0.144 nan 8.230 nan 0.000 0.603 179 D N 0.877 121.237 120.400 -0.068 0.000 2.322 179 D HA -0.180 4.463 4.640 0.005 0.000 0.210 179 D C 1.075 177.321 176.300 -0.090 0.000 0.983 179 D CA 1.154 55.111 54.000 -0.071 0.000 0.902 179 D CB -0.076 40.680 40.800 -0.073 0.000 0.905 179 D HN 0.370 nan 8.370 nan 0.000 0.483 180 N N -0.022 118.608 118.700 -0.116 0.000 2.235 180 N HA 0.133 4.876 4.740 0.005 0.000 0.209 180 N C 1.536 176.920 175.510 -0.210 0.000 1.122 180 N CA -0.044 52.885 53.050 -0.202 0.000 0.845 180 N CB 0.824 39.155 38.487 -0.260 0.000 1.004 180 N HN 0.314 nan 8.380 nan 0.000 0.499 181 I N 0.283 120.819 120.570 -0.056 0.000 2.480 181 I HA -0.069 4.104 4.170 0.005 0.000 0.251 181 I C 2.398 178.526 176.117 0.019 0.000 1.124 181 I CA 0.719 62.057 61.300 0.064 0.000 1.444 181 I CB -0.087 37.952 38.000 0.065 0.000 1.098 181 I HN 0.053 nan 8.210 nan 0.000 0.428 182 E N 1.897 122.080 120.200 -0.029 0.000 2.077 182 E HA -0.178 4.175 4.350 0.005 0.000 0.193 182 E C 2.325 178.936 176.600 0.019 0.000 0.989 182 E CA 1.388 57.772 56.400 -0.027 0.000 0.800 182 E CB -0.171 29.521 29.700 -0.013 0.000 0.746 182 E HN 0.495 nan 8.360 nan 0.000 0.452 183 G N -0.269 108.511 108.800 -0.033 0.000 2.450 183 G HA2 -0.256 3.707 3.960 0.005 0.000 0.220 183 G HA3 -0.256 3.707 3.960 0.005 0.000 0.220 183 G C 1.092 175.970 174.900 -0.038 0.000 1.130 183 G CA 0.673 45.741 45.100 -0.052 0.000 0.760 183 G HN 0.283 nan 8.290 nan 0.000 0.557 184 Y N 0.280 120.537 120.300 -0.072 0.000 2.421 184 Y HA 0.137 4.689 4.550 0.005 0.000 0.292 184 Y C 2.560 178.315 175.900 -0.241 0.000 1.136 184 Y CA 0.302 58.325 58.100 -0.127 0.000 1.255 184 Y CB -0.037 38.349 38.460 -0.124 0.000 0.991 184 Y HN 0.131 nan 8.280 nan 0.000 0.552 185 L N -2.900 118.251 121.223 -0.119 0.000 2.253 185 L HA -0.133 4.210 4.340 0.005 0.000 0.205 185 L C 1.802 178.514 176.870 -0.263 0.000 1.078 185 L CA 0.501 55.136 54.840 -0.341 0.000 0.805 185 L CB -0.593 41.203 42.059 -0.438 0.000 0.963 185 L HN 0.044 nan 8.230 nan 0.000 0.459 186 Y N 0.704 120.908 120.300 -0.161 0.000 2.256 186 Y HA -0.253 4.300 4.550 0.005 0.000 0.288 186 Y C 2.736 178.583 175.900 -0.087 0.000 1.155 186 Y CA 1.825 59.855 58.100 -0.118 0.000 1.203 186 Y CB -0.594 37.806 38.460 -0.100 0.000 0.980 186 Y HN 0.135 nan 8.280 nan 0.000 0.530 187 T N -0.772 113.821 114.554 0.065 0.000 2.904 187 T HA -0.111 4.242 4.350 0.005 0.000 0.267 187 T C 1.610 176.306 174.700 -0.008 0.000 1.059 187 T CA 1.215 63.339 62.100 0.040 0.000 1.137 187 T CB -0.026 68.882 68.868 0.066 0.000 0.879 187 T HN 0.316 nan 8.240 nan 0.000 0.467 188 E N 0.617 120.758 120.200 -0.098 0.000 2.230 188 E HA 0.092 4.445 4.350 0.005 0.000 0.192 188 E C 2.098 178.639 176.600 -0.098 0.000 0.987 188 E CA 0.256 56.575 56.400 -0.135 0.000 0.841 188 E CB -0.127 29.355 29.700 -0.363 0.000 0.783 188 E HN 0.346 nan 8.360 nan 0.000 0.481 189 L N 1.028 122.170 121.223 -0.134 0.000 2.072 189 L HA -0.067 4.276 4.340 0.005 0.000 0.205 189 L C 1.794 178.671 176.870 0.013 0.000 1.079 189 L CA 1.515 56.284 54.840 -0.117 0.000 0.752 189 L CB 0.038 41.974 42.059 -0.204 0.000 0.906 189 L HN -0.161 nan 8.230 nan 0.000 0.436 190 R N -0.354 120.168 120.500 0.036 0.000 2.404 190 R HA 0.051 4.394 4.340 0.005 0.000 0.236 190 R C 0.685 177.026 176.300 0.068 0.000 1.044 190 R CA 0.022 56.167 56.100 0.075 0.000 1.133 190 R CB -0.140 30.206 30.300 0.076 0.000 1.142 190 R HN 0.320 nan 8.270 nan 0.000 0.512 191 K N -0.009 120.431 120.400 0.067 0.000 2.096 191 K HA 0.293 4.616 4.320 0.005 0.000 0.263 191 K C 0.255 176.913 176.600 0.097 0.000 1.013 191 K CA -0.423 55.906 56.287 0.071 0.000 1.218 191 K CB 0.461 32.999 32.500 0.064 0.000 1.961 191 K HN 0.144 nan 8.250 nan 0.000 0.851 192 G N 0.739 109.596 108.800 0.095 0.000 2.469 192 G HA2 -0.173 3.790 3.960 0.005 0.000 0.229 192 G HA3 -0.173 3.790 3.960 0.005 0.000 0.229 192 G C -0.400 174.592 174.900 0.154 0.000 1.222 192 G CA 0.401 45.569 45.100 0.114 0.000 0.861 192 G HN 0.604 nan 8.290 nan 0.000 0.538 193 H N 2.446 121.536 119.070 0.035 0.000 3.045 193 H HA 0.249 4.808 4.556 0.005 0.000 0.254 193 H C 1.426 176.771 175.328 0.028 0.000 1.747 193 H CA -0.062 55.998 56.048 0.021 0.000 1.444 193 H CB -0.433 29.338 29.762 0.016 0.000 1.778 193 H HN 0.570 nan 8.280 nan 0.000 0.544 194 L N 1.474 122.683 121.223 -0.023 0.000 3.492 194 L HA -0.541 3.802 4.340 0.005 0.000 0.053 194 L C 1.790 178.709 176.870 0.082 0.000 4.364 194 L CA 2.647 57.474 54.840 -0.022 0.000 0.630 194 L CB -1.210 40.757 42.059 -0.154 0.000 3.505 194 L HN 0.590 nan 8.230 nan 0.000 0.720 195 D N -0.509 119.904 120.400 0.022 0.000 2.382 195 D HA -0.242 4.401 4.640 0.005 0.000 0.194 195 D C 1.779 178.146 176.300 0.113 0.000 1.026 195 D CA 1.855 55.894 54.000 0.065 0.000 0.913 195 D CB -0.505 40.311 40.800 0.028 0.000 0.894 195 D HN 0.777 nan 8.370 nan 0.000 0.453 196 G N -0.240 108.632 108.800 0.119 0.000 2.446 196 G HA2 -0.283 3.680 3.960 0.005 0.000 0.217 196 G HA3 -0.283 3.680 3.960 0.005 0.000 0.217 196 G C 1.501 176.497 174.900 0.161 0.000 1.168 196 G CA 0.824 45.995 45.100 0.117 0.000 0.771 196 G HN 0.400 nan 8.290 nan 0.000 0.551 197 W N 1.020 122.365 121.300 0.074 0.000 2.388 197 W HA 0.060 4.722 4.660 0.004 0.000 0.294 197 W C 2.557 179.171 176.519 0.157 0.000 1.212 197 W CA 1.434 58.873 57.345 0.157 0.000 1.271 197 W CB 0.160 29.685 29.460 0.109 0.000 1.126 197 W HN 0.143 nan 8.180 nan 0.000 0.535 198 K N -0.124 120.528 120.400 0.421 0.000 2.365 198 K HA -0.039 4.284 4.320 0.005 0.000 0.199 198 K C 2.019 178.734 176.600 0.191 0.000 1.045 198 K CA 0.976 57.474 56.287 0.351 0.000 0.962 198 K CB -0.160 32.493 32.500 0.255 0.000 0.759 198 K HN 0.178 nan 8.250 nan 0.000 0.469 199 A N 0.517 123.373 122.820 0.060 0.000 1.855 199 A HA -0.162 4.161 4.320 0.005 0.000 0.213 199 A C 2.043 179.549 177.584 -0.130 0.000 1.195 199 A CA 1.162 53.187 52.037 -0.020 0.000 0.610 199 A CB -0.555 18.432 19.000 -0.021 0.000 0.837 199 A HN 0.294 nan 8.150 nan 0.000 0.444 200 Q N -0.148 119.510 119.800 -0.236 0.000 2.050 200 Q HA -0.217 4.126 4.340 0.005 0.000 0.202 200 Q C 1.948 177.726 176.000 -0.369 0.000 0.980 200 Q CA 2.367 57.926 55.803 -0.406 0.000 0.840 200 Q CB -0.274 27.985 28.738 -0.798 0.000 0.898 200 Q HN 0.646 nan 8.270 nan 0.000 0.424 201 E N 0.418 120.393 120.200 -0.375 0.000 2.017 201 E HA -0.198 4.155 4.350 0.005 0.000 0.193 201 E C 1.762 178.300 176.600 -0.103 0.000 0.997 201 E CA 1.653 57.924 56.400 -0.215 0.000 0.804 201 E CB -0.255 29.178 29.700 -0.444 0.000 0.757 201 E HN 0.327 nan 8.360 nan 0.000 0.448 202 K N -0.633 119.581 120.400 -0.310 0.000 2.173 202 K HA -0.215 4.108 4.320 0.005 0.000 0.207 202 K C 1.706 178.191 176.600 -0.191 0.000 1.046 202 K CA 1.502 57.462 56.287 -0.544 0.000 0.929 202 K CB -0.216 31.753 32.500 -0.883 0.000 0.720 202 K HN 0.218 nan 8.250 nan 0.000 0.453 203 A N -0.513 122.215 122.820 -0.153 0.000 2.095 203 A HA 0.036 4.359 4.320 0.005 0.000 0.212 203 A C 1.892 179.434 177.584 -0.069 0.000 1.162 203 A CA 0.915 52.888 52.037 -0.106 0.000 0.753 203 A CB -0.033 18.899 19.000 -0.112 0.000 0.840 203 A HN 0.313 nan 8.150 nan 0.000 0.468 204 T N -1.655 112.862 114.554 -0.062 0.000 2.781 204 T HA -0.061 4.292 4.350 0.005 0.000 0.252 204 T C 1.795 176.503 174.700 0.014 0.000 1.039 204 T CA 1.420 63.504 62.100 -0.027 0.000 1.147 204 T CB -0.496 68.356 68.868 -0.028 0.000 0.865 204 T HN 0.450 nan 8.240 nan 0.000 0.423 205 Y N 1.572 121.837 120.300 -0.058 0.000 2.151 205 Y HA -0.111 4.441 4.550 0.004 0.000 0.284 205 Y C 2.003 177.803 175.900 -0.167 0.000 1.166 205 Y CA 1.319 59.368 58.100 -0.085 0.000 1.163 205 Y CB -0.376 38.062 38.460 -0.035 0.000 0.974 205 Y HN 0.106 nan 8.280 nan 0.000 0.511 206 L N -1.173 120.052 121.223 0.004 0.000 2.240 206 L HA -0.064 4.279 4.340 0.005 0.000 0.211 206 L C 2.635 179.450 176.870 -0.091 0.000 1.106 206 L CA 0.738 55.529 54.840 -0.081 0.000 0.793 206 L CB -0.645 41.373 42.059 -0.068 0.000 0.927 206 L HN 0.253 nan 8.230 nan 0.000 0.446 207 A N 0.183 122.976 122.820 -0.045 0.000 1.902 207 A HA -0.158 4.165 4.320 0.005 0.000 0.217 207 A C 2.532 180.194 177.584 0.129 0.000 1.181 207 A CA 1.645 53.723 52.037 0.069 0.000 0.623 207 A CB -0.642 18.435 19.000 0.129 0.000 0.818 207 A HN 0.368 nan 8.150 nan 0.000 0.443 208 A N -0.521 122.282 122.820 -0.029 0.000 1.902 208 A HA -0.144 4.179 4.320 0.005 0.000 0.217 208 A C 2.086 179.598 177.584 -0.120 0.000 1.181 208 A CA 2.273 54.250 52.037 -0.100 0.000 0.623 208 A CB -0.360 18.504 19.000 -0.227 0.000 0.818 208 A HN 0.383 nan 8.150 nan 0.000 0.443 209 K N -0.101 120.189 120.400 -0.183 0.000 2.057 209 K HA 0.073 4.396 4.320 0.005 0.000 0.206 209 K C 1.630 178.193 176.600 -0.061 0.000 1.050 209 K CA 1.259 57.446 56.287 -0.167 0.000 0.935 209 K CB -0.454 31.927 32.500 -0.200 0.000 0.715 209 K HN 0.539 nan 8.250 nan 0.000 0.439 210 I N 0.297 120.856 120.570 -0.019 0.000 2.163 210 I HA -0.289 3.884 4.170 0.005 0.000 0.240 210 I C 2.497 178.712 176.117 0.163 0.000 1.081 210 I CA 0.987 62.302 61.300 0.026 0.000 1.353 210 I CB -0.315 37.622 38.000 -0.106 0.000 1.054 210 I HN 0.234 nan 8.210 nan 0.000 0.407 211 Q N 0.627 120.616 119.800 0.315 0.000 2.028 211 Q HA -0.280 4.063 4.340 0.005 0.000 0.213 211 Q C 2.430 178.455 176.000 0.042 0.000 1.017 211 Q CA 2.578 58.478 55.803 0.161 0.000 0.875 211 Q CB -0.557 28.194 28.738 0.022 0.000 0.962 211 Q HN 0.425 nan 8.270 nan 0.000 0.413 212 S N -0.356 115.345 115.700 0.001 0.000 2.389 212 S HA -0.238 4.235 4.470 0.005 0.000 0.229 212 S C 1.835 176.430 174.600 -0.009 0.000 1.048 212 S CA 1.590 59.777 58.200 -0.023 0.000 1.117 212 S CB -0.935 62.235 63.200 -0.050 0.000 1.020 212 S HN 0.710 nan 8.310 nan 0.000 0.430 213 G N 2.020 110.817 108.800 -0.004 0.000 2.505 213 G HA2 -0.229 3.734 3.960 0.005 0.000 0.220 213 G HA3 -0.229 3.734 3.960 0.005 0.000 0.220 213 G C 1.273 176.176 174.900 0.006 0.000 1.145 213 G CA 1.155 46.254 45.100 -0.002 0.000 0.761 213 G HN 0.385 nan 8.290 nan 0.000 0.571 214 I N 0.976 121.562 120.570 0.026 0.000 2.090 214 I HA -0.102 4.071 4.170 0.005 0.000 0.236 214 I C 2.644 178.757 176.117 -0.007 0.000 1.064 214 I CA 1.331 62.644 61.300 0.021 0.000 1.324 214 I CB -1.521 36.515 38.000 0.059 0.000 1.044 214 I HN 0.294 nan 8.210 nan 0.000 0.399 215 E N 0.641 120.834 120.200 -0.013 0.000 2.114 215 E HA -0.277 4.076 4.350 0.005 0.000 0.199 215 E C 2.243 178.834 176.600 -0.017 0.000 1.008 215 E CA 1.610 57.996 56.400 -0.023 0.000 0.810 215 E CB -0.174 29.509 29.700 -0.028 0.000 0.739 215 E HN 0.308 nan 8.360 nan 0.000 0.456 216 K N 0.099 120.492 120.400 -0.011 0.000 2.063 216 K HA -0.154 4.169 4.320 0.005 0.000 0.208 216 K C 1.894 178.490 176.600 -0.007 0.000 1.048 216 K CA 1.736 58.020 56.287 -0.006 0.000 0.928 216 K CB -0.054 32.443 32.500 -0.005 0.000 0.713 216 K HN 0.151 nan 8.250 nan 0.000 0.442 217 T N -0.044 114.500 114.554 -0.016 0.000 2.985 217 T HA -0.038 4.315 4.350 0.005 0.000 0.266 217 T C 1.656 176.325 174.700 -0.051 0.000 1.076 217 T CA 1.398 63.482 62.100 -0.027 0.000 1.135 217 T CB -0.099 68.750 68.868 -0.030 0.000 0.890 217 T HN 0.289 nan 8.240 nan 0.000 0.480 218 T N 1.796 116.315 114.554 -0.057 0.000 2.951 218 T HA 0.026 4.379 4.350 0.005 0.000 0.268 218 T C 2.132 176.808 174.700 -0.040 0.000 1.073 218 T CA 0.448 62.494 62.100 -0.089 0.000 1.134 218 T CB 0.005 68.817 68.868 -0.094 0.000 0.884 218 T HN 0.175 nan 8.240 nan 0.000 0.479 219 R N 1.297 121.803 120.500 0.011 0.000 2.075 219 R HA 0.060 4.402 4.340 0.005 0.000 0.232 219 R C 2.597 178.949 176.300 0.086 0.000 1.126 219 R CA 1.057 57.203 56.100 0.075 0.000 0.963 219 R CB -0.869 29.460 30.300 0.048 0.000 0.858 219 R HN 0.616 nan 8.270 nan 0.000 0.435 220 I N -1.565 119.033 120.570 0.046 0.000 2.353 220 I HA -0.075 4.098 4.170 0.005 0.000 0.248 220 I C 1.037 177.206 176.117 0.087 0.000 1.119 220 I CA 1.334 62.670 61.300 0.060 0.000 1.417 220 I CB -0.167 37.856 38.000 0.037 0.000 1.078 220 I HN -0.101 nan 8.210 nan 0.000 0.421 221 L N 1.237 122.461 121.223 0.001 0.000 2.990 221 L HA 0.205 4.548 4.340 0.005 0.000 0.231 221 L C 1.401 178.154 176.870 -0.195 0.000 1.341 221 L CA -0.150 54.602 54.840 -0.146 0.000 1.208 221 L CB -0.767 41.142 42.059 -0.249 0.000 1.571 221 L HN 0.264 nan 8.230 nan 0.000 0.453 222 H N 0.509 119.545 119.070 -0.058 0.000 2.319 222 H HA -0.220 4.339 4.556 0.004 0.000 0.299 222 H C 2.394 177.683 175.328 -0.065 0.000 1.092 222 H CA 2.425 58.451 56.048 -0.037 0.000 1.302 222 H CB 0.263 30.047 29.762 0.035 0.000 1.373 222 H HN 0.559 nan 8.280 nan 0.000 0.497 223 H N -0.527 118.603 119.070 0.101 0.000 2.353 223 H HA 0.060 4.619 4.556 0.004 0.000 0.300 223 H C 0.958 176.291 175.328 0.008 0.000 1.090 223 H CA 0.775 56.861 56.048 0.063 0.000 1.327 223 H CB -1.109 28.689 29.762 0.059 0.000 1.383 223 H HN 0.362 nan 8.280 nan 0.000 0.508 224 A N 1.777 124.240 122.820 -0.595 0.000 2.511 224 A HA -0.031 4.292 4.320 0.005 0.000 0.242 224 A C 0.772 178.202 177.584 -0.258 0.000 1.069 224 A CA -0.015 51.829 52.037 -0.322 0.000 0.763 224 A CB -0.072 18.653 19.000 -0.457 0.000 1.001 224 A HN 0.524 nan 8.150 nan 0.000 0.498 225 N N 2.394 121.064 118.700 -0.050 0.000 2.802 225 N HA 0.104 4.847 4.740 0.005 0.000 0.288 225 N C -0.249 175.250 175.510 -0.018 0.000 1.268 225 N CA -0.061 52.966 53.050 -0.038 0.000 1.035 225 N CB -0.447 38.056 38.487 0.027 0.000 1.353 225 N HN 0.662 nan 8.380 nan 0.000 0.522 226 I N 1.577 122.027 120.570 -0.200 0.000 2.845 226 I HA -0.167 4.006 4.170 0.005 0.000 0.290 226 I C 1.311 177.397 176.117 -0.052 0.000 1.202 226 I CA 0.187 61.403 61.300 -0.140 0.000 1.406 226 I CB -0.003 37.828 38.000 -0.282 0.000 1.383 226 I HN 0.232 nan 8.210 nan 0.000 0.549 227 S N 4.188 119.901 115.700 0.022 0.000 2.606 227 S HA 0.039 4.512 4.470 0.005 0.000 0.257 227 S C 0.907 175.496 174.600 -0.019 0.000 1.327 227 S CA -0.408 57.792 58.200 -0.001 0.000 0.984 227 S CB 1.086 64.296 63.200 0.016 0.000 0.941 227 S HN 0.710 nan 8.310 nan 0.000 0.576 228 E N -0.038 120.149 120.200 -0.023 0.000 2.285 228 E HA -0.034 4.319 4.350 0.005 0.000 0.194 228 E C 2.038 178.628 176.600 -0.016 0.000 0.997 228 E CA 0.635 57.018 56.400 -0.028 0.000 0.845 228 E CB -0.093 29.588 29.700 -0.032 0.000 0.782 228 E HN 0.662 nan 8.360 nan 0.000 0.491 229 S N -0.617 115.080 115.700 -0.005 0.000 2.345 229 S HA -0.141 4.332 4.470 0.005 0.000 0.220 229 S C 1.961 176.570 174.600 0.015 0.000 1.031 229 S CA 1.752 59.954 58.200 0.004 0.000 0.996 229 S CB -0.351 62.852 63.200 0.004 0.000 0.882 229 S HN 0.266 nan 8.310 nan 0.000 0.445 230 T N 2.546 117.113 114.554 0.022 0.000 2.635 230 T HA -0.199 4.154 4.350 0.005 0.000 0.267 230 T C 1.948 176.667 174.700 0.032 0.000 1.040 230 T CA 1.910 64.031 62.100 0.034 0.000 1.156 230 T CB -0.608 68.298 68.868 0.062 0.000 0.863 230 T HN 0.517 nan 8.240 nan 0.000 0.430 231 Q N 0.229 120.038 119.800 0.015 0.000 2.062 231 Q HA -0.264 4.079 4.340 0.005 0.000 0.209 231 Q C 2.549 178.575 176.000 0.044 0.000 0.996 231 Q CA 1.977 57.789 55.803 0.014 0.000 0.859 231 Q CB -0.229 28.497 28.738 -0.020 0.000 0.920 231 Q HN 0.425 nan 8.270 nan 0.000 0.415 232 Q N 0.679 120.495 119.800 0.026 0.000 2.016 232 Q HA -0.128 4.215 4.340 0.005 0.000 0.200 232 Q C 1.616 177.675 176.000 0.100 0.000 0.978 232 Q CA 1.479 57.310 55.803 0.046 0.000 0.833 232 Q CB -0.157 28.586 28.738 0.008 0.000 0.895 232 Q HN 0.261 nan 8.270 nan 0.000 0.427 233 N N -0.380 118.357 118.700 0.062 0.000 2.289 233 N HA -0.100 4.643 4.740 0.005 0.000 0.184 233 N C 1.202 176.745 175.510 0.055 0.000 1.016 233 N CA 1.226 54.307 53.050 0.053 0.000 0.872 233 N CB -0.172 38.333 38.487 0.030 0.000 0.973 233 N HN 0.416 nan 8.380 nan 0.000 0.433 234 A N -0.234 122.626 122.820 0.067 0.000 1.935 234 A HA -0.004 4.319 4.320 0.005 0.000 0.214 234 A C 2.020 179.640 177.584 0.059 0.000 1.178 234 A CA 0.257 52.323 52.037 0.049 0.000 0.640 234 A CB -0.705 18.322 19.000 0.044 0.000 0.825 234 A HN 0.264 nan 8.150 nan 0.000 0.447 235 F N 1.071 121.006 119.950 -0.026 0.000 2.095 235 F HA -0.180 4.349 4.527 0.004 0.000 0.298 235 F C 1.794 177.576 175.800 -0.030 0.000 1.104 235 F CA 1.902 59.883 58.000 -0.032 0.000 1.232 235 F CB -0.241 38.738 39.000 -0.035 0.000 0.987 235 F HN 0.139 nan 8.300 nan 0.000 0.475 236 L N -0.145 121.125 121.223 0.079 0.000 2.141 236 L HA -0.165 4.178 4.340 0.005 0.000 0.209 236 L C 2.339 179.151 176.870 -0.097 0.000 1.094 236 L CA 1.414 56.243 54.840 -0.018 0.000 0.763 236 L CB -0.746 41.357 42.059 0.074 0.000 0.908 236 L HN 0.158 nan 8.230 nan 0.000 0.437 237 E N 0.276 120.434 120.200 -0.071 0.000 2.072 237 E HA -0.180 4.173 4.350 0.005 0.000 0.191 237 E C 2.160 178.699 176.600 -0.101 0.000 0.985 237 E CA 1.998 58.359 56.400 -0.066 0.000 0.801 237 E CB -0.023 29.655 29.700 -0.036 0.000 0.750 237 E HN 0.509 nan 8.360 nan 0.000 0.452 238 T N -1.476 112.989 114.554 -0.149 0.000 2.896 238 T HA -0.052 4.301 4.350 0.005 0.000 0.263 238 T C 1.883 176.457 174.700 -0.210 0.000 1.050 238 T CA 0.874 62.877 62.100 -0.162 0.000 1.140 238 T CB -0.132 68.633 68.868 -0.171 0.000 0.877 238 T HN 0.010 nan 8.240 nan 0.000 0.457 239 M N 1.691 121.094 119.600 -0.328 0.000 2.144 239 M HA 0.002 4.485 4.480 0.005 0.000 0.260 239 M C 2.745 178.943 176.300 -0.170 0.000 1.067 239 M CA 1.718 56.831 55.300 -0.311 0.000 1.095 239 M CB -1.402 30.942 32.600 -0.428 0.000 1.365 239 M HN 0.516 nan 8.290 nan 0.000 0.406 240 A N 0.129 122.869 122.820 -0.134 0.000 1.832 240 A HA -0.132 4.191 4.320 0.005 0.000 0.214 240 A C 2.143 179.685 177.584 -0.070 0.000 1.200 240 A CA 1.464 53.451 52.037 -0.083 0.000 0.610 240 A CB -0.694 18.269 19.000 -0.062 0.000 0.842 240 A HN 0.460 nan 8.150 nan 0.000 0.444 241 M N -0.768 118.791 119.600 -0.069 0.000 2.426 241 M HA -0.199 4.284 4.480 0.005 0.000 0.261 241 M C 1.773 178.043 176.300 -0.049 0.000 1.068 241 M CA 0.938 56.207 55.300 -0.051 0.000 1.066 241 M CB -0.558 32.014 32.600 -0.047 0.000 1.399 241 M HN 0.592 nan 8.290 nan 0.000 0.449 242 C N -0.797 118.463 119.300 -0.067 0.000 2.674 242 C HA 0.325 4.788 4.460 0.005 0.000 0.276 242 C C 1.684 176.642 174.990 -0.054 0.000 1.300 242 C CA 0.349 59.332 59.018 -0.058 0.000 1.732 242 C CB -0.476 27.219 27.740 -0.075 0.000 2.076 242 C HN 0.787 nan 8.230 nan 0.000 0.548 243 G N 0.991 109.754 108.800 -0.061 0.000 2.142 243 G HA2 -0.200 3.763 3.960 0.005 0.000 0.225 243 G HA3 -0.200 3.763 3.960 0.005 0.000 0.225 243 G C -0.212 174.652 174.900 -0.060 0.000 1.015 243 G CA -0.172 44.898 45.100 -0.051 0.000 0.716 243 G HN 0.484 nan 8.290 nan 0.000 0.508 244 L N -0.489 120.686 121.223 -0.081 0.000 2.360 244 L HA 0.740 5.083 4.340 0.005 0.000 0.271 244 L C 0.598 177.421 176.870 -0.078 0.000 1.057 244 L CA -0.724 54.064 54.840 -0.086 0.000 0.803 244 L CB 1.618 43.611 42.059 -0.110 0.000 1.207 244 L HN 0.124 nan 8.230 nan 0.000 0.445 245 K N 0.797 121.159 120.400 -0.063 0.000 2.385 245 K HA 0.313 4.636 4.320 0.005 0.000 0.248 245 K C -0.896 175.685 176.600 -0.033 0.000 0.955 245 K CA -0.658 55.603 56.287 -0.043 0.000 0.816 245 K CB 1.830 34.307 32.500 -0.039 0.000 1.250 245 K HN 0.484 nan 8.250 nan 0.000 0.434 246 Q N 3.298 123.093 119.800 -0.008 0.000 2.819 246 Q HA 0.264 4.607 4.340 0.005 0.000 0.392 246 Q C -1.515 174.475 176.000 -0.017 0.000 1.088 246 Q CA -0.323 55.484 55.803 0.005 0.000 1.062 246 Q CB 0.250 29.027 28.738 0.065 0.000 1.369 246 Q HN 0.283 nan 8.270 nan 0.000 0.434 247 L N 1.531 122.729 121.223 -0.041 0.000 2.427 247 L HA 0.346 4.689 4.340 0.005 0.000 0.264 247 L C 0.067 176.882 176.870 -0.092 0.000 0.989 247 L CA -0.032 54.774 54.840 -0.057 0.000 0.865 247 L CB 1.370 43.401 42.059 -0.047 0.000 1.209 247 L HN 0.459 nan 8.230 nan 0.000 0.430 248 E N 1.920 122.046 120.200 -0.124 0.000 3.303 248 E HA -0.292 4.061 4.350 0.005 0.000 0.309 248 E C -0.097 176.452 176.600 -0.086 0.000 1.470 248 E CA 1.188 57.524 56.400 -0.106 0.000 1.869 248 E CB -0.388 29.272 29.700 -0.068 0.000 1.914 248 E HN 0.483 nan 8.360 nan 0.000 0.498 249 I N 2.693 123.228 120.570 -0.059 0.000 3.252 249 I HA -0.124 4.049 4.170 0.005 0.000 0.331 249 I C -1.956 174.138 176.117 -0.038 0.000 1.237 249 I CA 0.001 61.275 61.300 -0.043 0.000 1.436 249 I CB -0.705 37.279 38.000 -0.027 0.000 1.338 249 I HN 0.168 nan 8.210 nan 0.000 0.512 250 P HA 0.256 nan 4.420 nan 0.000 0.297 250 P C -2.368 174.874 177.300 -0.096 0.000 1.342 250 P CA -1.929 61.151 63.100 -0.033 0.000 0.801 250 P CB 0.410 32.119 31.700 0.014 0.000 0.920 251 P HA 0.050 nan 4.420 nan 0.000 0.252 251 P C -2.306 174.707 177.300 -0.478 0.000 1.183 251 P CA -0.888 62.050 63.100 -0.271 0.000 0.973 251 P CB -0.855 30.708 31.700 -0.228 0.000 0.990 252 P HA -0.061 nan 4.420 nan 0.000 0.260 252 P C 0.415 177.610 177.300 -0.176 0.000 1.172 252 P CA 0.611 63.602 63.100 -0.182 0.000 0.760 252 P CB 0.111 31.760 31.700 -0.086 0.000 0.773 253 H N -0.333 118.778 119.070 0.068 0.000 2.563 253 H HA -0.012 4.547 4.556 0.005 0.000 0.264 253 H C 1.477 176.868 175.328 0.105 0.000 0.957 253 H CA 0.926 57.027 56.048 0.088 0.000 1.173 253 H CB -0.349 29.447 29.762 0.057 0.000 1.420 253 H HN 0.375 nan 8.280 nan 0.000 0.551 254 T N -1.175 113.496 114.554 0.196 0.000 3.320 254 T HA -0.159 4.194 4.350 0.005 0.000 0.258 254 T C 0.555 175.382 174.700 0.212 0.000 1.176 254 T CA 0.353 62.553 62.100 0.168 0.000 1.037 254 T CB -0.551 68.398 68.868 0.136 0.000 0.958 254 T HN 0.454 nan 8.240 nan 0.000 0.545 255 H N 1.170 120.302 119.070 0.103 0.000 2.727 255 H HA 0.373 4.932 4.556 0.005 0.000 0.330 255 H C -1.062 174.347 175.328 0.135 0.000 0.986 255 H CA -1.265 54.862 56.048 0.131 0.000 1.251 255 H CB 0.837 30.601 29.762 0.003 0.000 1.493 255 H HN 0.088 nan 8.280 nan 0.000 0.515 256 I N 7.555 128.013 120.570 -0.188 0.000 2.301 256 I HA 0.210 4.383 4.170 0.005 0.000 0.292 256 I C -2.414 173.587 176.117 -0.193 0.000 1.046 256 I CA -2.236 58.956 61.300 -0.179 0.000 1.282 256 I CB 0.586 38.477 38.000 -0.182 0.000 1.409 256 I HN 0.397 nan 8.210 nan 0.000 0.484 257 P HA 0.292 nan 4.420 nan 0.000 0.275 257 P C 1.105 178.491 177.300 0.143 0.000 1.228 257 P CA -0.339 62.744 63.100 -0.028 0.000 0.786 257 P CB 1.609 33.345 31.700 0.060 0.000 0.927 258 I N 0.903 121.649 120.570 0.294 0.000 2.208 258 I HA -0.278 3.895 4.170 0.005 0.000 0.245 258 I C 2.287 178.539 176.117 0.225 0.000 1.097 258 I CA 1.578 63.056 61.300 0.297 0.000 1.363 258 I CB -0.794 37.415 38.000 0.348 0.000 1.051 258 I HN 0.417 nan 8.210 nan 0.000 0.413 259 E N 1.207 121.555 120.200 0.247 0.000 2.048 259 E HA -0.309 4.044 4.350 0.005 0.000 0.202 259 E C 2.216 178.894 176.600 0.130 0.000 1.021 259 E CA 1.545 58.060 56.400 0.191 0.000 0.825 259 E CB -0.286 29.506 29.700 0.152 0.000 0.756 259 E HN 0.401 nan 8.360 nan 0.000 0.454 260 K N 0.664 121.122 120.400 0.097 0.000 2.002 260 K HA -0.137 4.186 4.320 0.005 0.000 0.209 260 K C 2.305 178.940 176.600 0.058 0.000 1.048 260 K CA 1.188 57.512 56.287 0.062 0.000 0.930 260 K CB -0.236 32.279 32.500 0.025 0.000 0.714 260 K HN 0.093 nan 8.250 nan 0.000 0.438 261 M N 0.408 120.018 119.600 0.017 0.000 2.124 261 M HA -0.292 4.191 4.480 0.005 0.000 0.253 261 M C 2.202 178.621 176.300 0.198 0.000 1.077 261 M CA 1.934 57.252 55.300 0.030 0.000 1.085 261 M CB -0.475 32.157 32.600 0.052 0.000 1.320 261 M HN -0.026 nan 8.290 nan 0.000 0.404 262 V N -0.174 119.832 119.914 0.153 0.000 2.270 262 V HA -0.265 3.858 4.120 0.005 0.000 0.245 262 V C 2.114 178.281 176.094 0.121 0.000 1.043 262 V CA 1.959 64.337 62.300 0.130 0.000 1.014 262 V CB -0.660 31.232 31.823 0.114 0.000 0.645 262 V HN 0.429 nan 8.190 nan 0.000 0.447 263 K N -0.072 120.403 120.400 0.125 0.000 2.089 263 K HA -0.222 4.101 4.320 0.005 0.000 0.210 263 K C 2.178 178.864 176.600 0.143 0.000 1.048 263 K CA 1.810 58.177 56.287 0.133 0.000 0.926 263 K CB -0.247 32.322 32.500 0.115 0.000 0.714 263 K HN 0.482 nan 8.250 nan 0.000 0.448 264 E N 0.418 120.709 120.200 0.152 0.000 2.023 264 E HA -0.162 4.191 4.350 0.005 0.000 0.196 264 E C 1.699 178.395 176.600 0.159 0.000 1.003 264 E CA 1.032 57.538 56.400 0.176 0.000 0.809 264 E CB -0.521 29.335 29.700 0.260 0.000 0.755 264 E HN 0.083 nan 8.360 nan 0.000 0.449 265 V N 1.591 121.600 119.914 0.158 0.000 3.515 265 V HA -0.041 4.082 4.120 0.005 0.000 0.298 265 V C 1.108 177.223 176.094 0.035 0.000 1.206 265 V CA 0.583 62.924 62.300 0.069 0.000 1.253 265 V CB -0.836 31.008 31.823 0.035 0.000 1.035 265 V HN 0.169 nan 8.190 nan 0.000 0.428 266 L N -1.506 119.770 121.223 0.089 0.000 3.227 266 L HA 0.209 4.552 4.340 0.005 0.000 0.287 266 L C 1.655 178.688 176.870 0.272 0.000 1.161 266 L CA 0.075 54.993 54.840 0.130 0.000 1.048 266 L CB 0.344 42.468 42.059 0.108 0.000 1.541 266 L HN 0.317 nan 8.230 nan 0.000 0.590 267 L N 1.211 122.546 121.223 0.187 0.000 2.017 267 L HA 0.019 4.362 4.340 0.005 0.000 0.208 267 L C 1.788 178.736 176.870 0.131 0.000 1.073 267 L CA 1.743 56.676 54.840 0.156 0.000 0.745 267 L CB -0.106 42.023 42.059 0.117 0.000 0.894 267 L HN 0.191 nan 8.230 nan 0.000 0.432 268 A N -0.684 122.200 122.820 0.106 0.000 3.202 268 A HA 0.294 4.617 4.320 0.005 0.000 0.258 268 A C -0.843 176.791 177.584 0.084 0.000 1.572 268 A CA -0.268 51.816 52.037 0.078 0.000 1.241 268 A CB -0.922 18.109 19.000 0.051 0.000 1.127 268 A HN 0.401 nan 8.150 nan 0.000 0.648 269 D N 0.550 121.025 120.400 0.125 0.000 2.473 269 D HA 0.250 4.893 4.640 0.005 0.000 0.253 269 D C 0.582 176.957 176.300 0.126 0.000 1.233 269 D CA -0.575 53.505 54.000 0.133 0.000 0.908 269 D CB 1.442 42.363 40.800 0.202 0.000 1.170 269 D HN 0.042 nan 8.370 nan 0.000 0.558 270 K N 0.588 121.038 120.400 0.083 0.000 2.585 270 K HA -0.057 4.266 4.320 0.005 0.000 0.194 270 K C 1.430 178.079 176.600 0.081 0.000 1.037 270 K CA 0.705 57.032 56.287 0.067 0.000 0.964 270 K CB -0.552 31.976 32.500 0.045 0.000 0.787 270 K HN 0.535 nan 8.250 nan 0.000 0.488 271 T N -2.239 112.382 114.554 0.110 0.000 2.925 271 T HA 0.016 4.369 4.350 0.005 0.000 0.245 271 T C 1.802 176.626 174.700 0.208 0.000 1.025 271 T CA 0.041 62.217 62.100 0.127 0.000 1.149 271 T CB -0.441 68.488 68.868 0.101 0.000 0.866 271 T HN 0.098 nan 8.240 nan 0.000 0.437 272 F N 1.511 121.510 119.950 0.082 0.000 2.220 272 F HA 0.301 4.831 4.527 0.004 0.000 0.290 272 F C 2.745 178.677 175.800 0.220 0.000 1.080 272 F CA 0.742 58.831 58.000 0.150 0.000 1.318 272 F CB -0.389 38.660 39.000 0.081 0.000 1.063 272 F HN 0.099 nan 8.300 nan 0.000 0.498 273 Q N 0.499 120.344 119.800 0.076 0.000 2.045 273 Q HA -0.250 4.093 4.340 0.005 0.000 0.206 273 Q C 2.216 178.154 176.000 -0.104 0.000 0.991 273 Q CA 2.107 57.877 55.803 -0.055 0.000 0.851 273 Q CB -0.479 28.283 28.738 0.041 0.000 0.911 273 Q HN 0.485 nan 8.270 nan 0.000 0.418 274 A N 0.009 122.818 122.820 -0.017 0.000 2.067 274 A HA -0.139 4.184 4.320 0.005 0.000 0.219 274 A C 1.737 179.302 177.584 -0.031 0.000 1.158 274 A CA 0.950 52.974 52.037 -0.022 0.000 0.661 274 A CB -0.801 18.210 19.000 0.019 0.000 0.801 274 A HN 0.646 nan 8.150 nan 0.000 0.452 275 F N 0.374 120.235 119.950 -0.148 0.000 2.102 275 F HA -0.149 4.381 4.527 0.004 0.000 0.298 275 F C 1.730 177.407 175.800 -0.205 0.000 1.105 275 F CA 1.771 59.681 58.000 -0.149 0.000 1.239 275 F CB -0.343 38.585 39.000 -0.120 0.000 0.991 275 F HN 0.184 nan 8.300 nan 0.000 0.474 276 L N 1.021 121.768 121.223 -0.794 0.000 2.129 276 L HA -0.128 4.215 4.340 0.005 0.000 0.212 276 L C 1.041 177.579 176.870 -0.553 0.000 1.087 276 L CA 1.398 55.730 54.840 -0.847 0.000 0.757 276 L CB -0.604 41.136 42.059 -0.532 0.000 0.896 276 L HN 0.077 nan 8.230 nan 0.000 0.434 277 V N 0.470 120.162 119.914 -0.369 0.000 3.067 277 V HA 0.240 4.363 4.120 0.005 0.000 0.388 277 V C -0.223 175.747 176.094 -0.207 0.000 1.330 277 V CA 0.206 62.367 62.300 -0.230 0.000 1.501 277 V CB -1.334 30.401 31.823 -0.146 0.000 1.382 277 V HN 0.455 nan 8.190 nan 0.000 0.532 278 T N -0.192 114.191 114.554 -0.285 0.000 3.295 278 T HA 0.359 4.712 4.350 0.005 0.000 0.331 278 T C -0.443 174.130 174.700 -0.212 0.000 1.142 278 T CA -0.603 61.382 62.100 -0.193 0.000 1.078 278 T CB 1.642 70.437 68.868 -0.122 0.000 1.150 278 T HN 0.384 nan 8.240 nan 0.000 0.465 279 D N 2.402 122.733 120.400 -0.115 0.000 2.746 279 D HA -0.095 4.548 4.640 0.005 0.000 0.241 279 D C -2.421 173.815 176.300 -0.107 0.000 1.140 279 D CA 0.247 54.198 54.000 -0.081 0.000 0.707 279 D CB -0.160 40.614 40.800 -0.043 0.000 1.034 279 D HN 0.302 nan 8.370 nan 0.000 0.423 280 P HA 0.284 nan 4.420 nan 0.000 0.226 280 P C -0.262 177.006 177.300 -0.053 0.000 1.832 280 P CA -0.332 62.707 63.100 -0.101 0.000 1.092 280 P CB 1.223 32.861 31.700 -0.104 0.000 1.873 281 S N -0.326 115.357 115.700 -0.029 0.000 2.741 281 S HA 0.035 4.508 4.470 0.005 0.000 0.245 281 S C 0.828 175.440 174.600 0.020 0.000 1.083 281 S CA 0.490 58.688 58.200 -0.003 0.000 0.873 281 S CB -0.294 62.909 63.200 0.006 0.000 0.814 281 S HN 0.348 nan 8.310 nan 0.000 0.476 282 T N 1.069 115.657 114.554 0.056 0.000 6.386 282 T HA -0.213 4.140 4.350 0.005 0.000 0.278 282 T C 0.879 175.563 174.700 -0.027 0.000 2.163 282 T CA 1.243 63.382 62.100 0.066 0.000 3.541 282 T CB -1.991 66.926 68.868 0.081 0.000 1.383 282 T HN 0.379 nan 8.240 nan 0.000 1.186 283 S N 0.042 115.721 115.700 -0.036 0.000 2.349 283 S HA 0.156 4.629 4.470 0.005 0.000 0.167 283 S C 1.688 176.250 174.600 -0.063 0.000 1.027 283 S CA 0.878 59.031 58.200 -0.079 0.000 1.284 283 S CB -0.052 63.110 63.200 -0.064 0.000 0.774 283 S HN 0.562 nan 8.310 nan 0.000 0.448 284 Q N 0.486 120.266 119.800 -0.034 0.000 2.488 284 Q HA 0.030 4.373 4.340 0.005 0.000 0.211 284 Q C 1.835 177.844 176.000 0.016 0.000 0.967 284 Q CA 0.563 56.361 55.803 -0.010 0.000 0.926 284 Q CB -0.040 28.696 28.738 -0.004 0.000 0.992 284 Q HN 0.504 nan 8.270 nan 0.000 0.506 285 S N 0.496 116.211 115.700 0.025 0.000 2.338 285 S HA -0.190 4.283 4.470 0.005 0.000 0.218 285 S C 1.715 176.362 174.600 0.078 0.000 1.032 285 S CA 1.305 59.542 58.200 0.063 0.000 0.999 285 S CB -0.208 63.047 63.200 0.091 0.000 0.905 285 S HN 0.464 nan 8.310 nan 0.000 0.439 286 M N 1.032 120.653 119.600 0.035 0.000 2.319 286 M HA 0.032 4.515 4.480 0.005 0.000 0.265 286 M C 1.928 178.241 176.300 0.022 0.000 1.068 286 M CA 0.851 56.114 55.300 -0.061 0.000 1.118 286 M CB -0.137 32.347 32.600 -0.192 0.000 1.395 286 M HN 0.324 nan 8.290 nan 0.000 0.435 287 L N 0.784 122.041 121.223 0.058 0.000 1.994 287 L HA -0.005 4.338 4.340 0.005 0.000 0.208 287 L C 2.355 179.294 176.870 0.114 0.000 1.071 287 L CA 2.267 57.179 54.840 0.120 0.000 0.745 287 L CB -1.018 41.096 42.059 0.093 0.000 0.892 287 L HN 0.249 nan 8.230 nan 0.000 0.431 288 A N -1.022 121.847 122.820 0.082 0.000 2.070 288 A HA -0.222 4.101 4.320 0.005 0.000 0.220 288 A C 2.262 179.891 177.584 0.074 0.000 1.159 288 A CA 1.672 53.753 52.037 0.074 0.000 0.656 288 A CB -0.678 18.355 19.000 0.055 0.000 0.800 288 A HN 0.704 nan 8.150 nan 0.000 0.453 289 E N -0.073 120.174 120.200 0.078 0.000 2.021 289 E HA -0.090 4.263 4.350 0.005 0.000 0.189 289 E C 1.846 178.492 176.600 0.077 0.000 0.980 289 E CA 0.828 57.273 56.400 0.076 0.000 0.803 289 E CB -0.212 29.538 29.700 0.083 0.000 0.766 289 E HN 0.590 nan 8.360 nan 0.000 0.449 290 I N 0.781 121.403 120.570 0.085 0.000 2.113 290 I HA -0.343 3.830 4.170 0.005 0.000 0.242 290 I C 2.449 178.614 176.117 0.080 0.000 1.064 290 I CA 1.162 62.513 61.300 0.086 0.000 1.320 290 I CB -0.373 37.709 38.000 0.137 0.000 1.028 290 I HN 0.119 nan 8.210 nan 0.000 0.406 291 V N 0.635 120.610 119.914 0.102 0.000 2.231 291 V HA -0.355 3.768 4.120 0.005 0.000 0.248 291 V C 2.546 178.703 176.094 0.104 0.000 1.054 291 V CA 2.339 64.700 62.300 0.101 0.000 1.015 291 V CB -0.714 31.177 31.823 0.114 0.000 0.638 291 V HN 0.513 nan 8.190 nan 0.000 0.444 292 E N 0.149 120.408 120.200 0.098 0.000 2.033 292 E HA -0.294 4.059 4.350 0.005 0.000 0.199 292 E C 2.270 178.939 176.600 0.115 0.000 1.011 292 E CA 1.822 58.284 56.400 0.103 0.000 0.815 292 E CB -0.295 29.446 29.700 0.068 0.000 0.755 292 E HN 0.521 nan 8.360 nan 0.000 0.451 293 A N 0.977 123.850 122.820 0.089 0.000 1.986 293 A HA -0.210 4.113 4.320 0.005 0.000 0.220 293 A C 2.211 179.846 177.584 0.085 0.000 1.171 293 A CA 1.676 53.760 52.037 0.079 0.000 0.640 293 A CB -0.672 18.364 19.000 0.060 0.000 0.811 293 A HN 0.359 nan 8.150 nan 0.000 0.451 294 I N -0.418 120.202 120.570 0.083 0.000 2.133 294 I HA -0.220 3.953 4.170 0.005 0.000 0.238 294 I C 2.748 178.939 176.117 0.123 0.000 1.074 294 I CA 1.412 62.759 61.300 0.080 0.000 1.342 294 I CB -0.501 37.529 38.000 0.051 0.000 1.053 294 I HN 0.260 nan 8.210 nan 0.000 0.404 295 S N 0.773 116.571 115.700 0.164 0.000 2.378 295 S HA -0.278 4.195 4.470 0.005 0.000 0.229 295 S C 1.643 176.368 174.600 0.208 0.000 1.052 295 S CA 1.857 60.193 58.200 0.226 0.000 1.084 295 S CB -0.649 62.766 63.200 0.358 0.000 0.950 295 S HN 0.446 nan 8.310 nan 0.000 0.440 296 D N 1.189 121.731 120.400 0.236 0.000 2.126 296 D HA -0.177 4.466 4.640 0.005 0.000 0.190 296 D C 2.196 178.630 176.300 0.222 0.000 1.001 296 D CA 1.393 55.513 54.000 0.200 0.000 0.841 296 D CB -0.380 40.517 40.800 0.161 0.000 0.949 296 D HN 0.526 nan 8.370 nan 0.000 0.446 297 Q N 0.152 120.061 119.800 0.183 0.000 2.079 297 Q HA -0.093 4.250 4.340 0.005 0.000 0.200 297 Q C 2.546 178.671 176.000 0.208 0.000 0.974 297 Q CA 0.771 56.696 55.803 0.203 0.000 0.840 297 Q CB 0.106 28.924 28.738 0.134 0.000 0.898 297 Q HN 0.175 nan 8.270 nan 0.000 0.430 298 V N 0.594 120.600 119.914 0.153 0.000 2.343 298 V HA -0.243 3.880 4.120 0.005 0.000 0.247 298 V C 1.917 178.066 176.094 0.091 0.000 1.051 298 V CA 1.730 64.091 62.300 0.101 0.000 1.036 298 V CB -0.688 31.193 31.823 0.097 0.000 0.654 298 V HN 0.309 nan 8.190 nan 0.000 0.451 299 F N 0.929 120.862 119.950 -0.029 0.000 2.075 299 F HA -0.227 4.302 4.527 0.005 0.000 0.297 299 F C 2.615 178.444 175.800 0.048 0.000 1.113 299 F CA 2.357 60.329 58.000 -0.047 0.000 1.218 299 F CB -0.743 38.014 39.000 -0.406 0.000 0.984 299 F HN 0.276 nan 8.300 nan 0.000 0.472 300 H N 0.311 119.585 119.070 0.341 0.000 2.422 300 H HA -0.142 4.418 4.556 0.007 0.000 0.298 300 H C 2.054 177.330 175.328 -0.087 0.000 1.098 300 H CA 1.313 57.476 56.048 0.191 0.000 1.315 300 H CB -0.233 29.635 29.762 0.177 0.000 1.382 300 H HN 0.402 nan 8.280 nan 0.000 0.523 301 A N 1.171 123.905 122.820 -0.143 0.000 1.940 301 A HA -0.117 4.205 4.320 0.005 0.000 0.219 301 A C 2.700 180.016 177.584 -0.447 0.000 1.176 301 A CA 1.482 53.384 52.037 -0.226 0.000 0.631 301 A CB -0.614 18.399 19.000 0.021 0.000 0.814 301 A HN 0.465 nan 8.150 nan 0.000 0.446 302 I N -2.486 117.783 120.570 -0.502 0.000 2.235 302 I HA -0.121 4.052 4.170 0.005 0.000 0.241 302 I C 1.863 177.440 176.117 -0.900 0.000 1.085 302 I CA 1.287 62.123 61.300 -0.772 0.000 1.378 302 I CB -0.206 37.175 38.000 -1.033 0.000 1.076 302 I HN 0.334 nan 8.210 nan 0.000 0.415 303 F N -0.110 119.493 119.950 -0.578 0.000 2.717 303 F HA 0.293 4.823 4.527 0.004 0.000 0.295 303 F C 0.680 176.272 175.800 -0.346 0.000 1.117 303 F CA -0.269 57.456 58.000 -0.457 0.000 1.361 303 F CB 0.047 38.702 39.000 -0.575 0.000 1.112 303 F HN -0.172 nan 8.300 nan 0.000 0.594 304 R N 1.267 121.573 120.500 -0.322 0.000 3.267 304 R HA -0.160 4.183 4.340 0.005 0.000 0.254 304 R C -1.151 175.173 176.300 0.042 0.000 0.993 304 R CA 0.291 56.156 56.100 -0.392 0.000 0.670 304 R CB -2.331 27.695 30.300 -0.457 0.000 1.125 304 R HN 0.308 nan 8.270 nan 0.000 0.434 305 I N -0.406 120.332 120.570 0.280 0.000 2.545 305 I HA 0.169 4.342 4.170 0.005 0.000 0.292 305 I C 0.098 176.513 176.117 0.497 0.000 1.040 305 I CA -0.945 60.577 61.300 0.370 0.000 1.068 305 I CB 1.943 40.189 38.000 0.409 0.000 1.251 305 I HN -0.077 nan 8.210 nan 0.000 0.424 306 D N 8.515 129.080 120.400 0.275 0.000 2.483 306 D HA 0.190 4.833 4.640 0.005 0.000 0.220 306 D C -1.452 174.896 176.300 0.080 0.000 1.173 306 D CA -2.340 51.734 54.000 0.123 0.000 0.964 306 D CB 1.000 41.804 40.800 0.007 0.000 1.046 306 D HN 0.176 nan 8.370 nan 0.000 0.517 307 P HA -0.255 nan 4.420 nan 0.000 0.219 307 P C 1.300 178.588 177.300 -0.020 0.000 1.153 307 P CA 1.161 64.227 63.100 -0.056 0.000 0.865 307 P CB 0.394 32.049 31.700 -0.075 0.000 0.788 308 Q N -0.580 119.220 119.800 0.001 0.000 2.096 308 Q HA -0.119 4.224 4.340 0.005 0.000 0.204 308 Q C 2.373 178.368 176.000 -0.007 0.000 0.982 308 Q CA 1.932 57.732 55.803 -0.005 0.000 0.850 308 Q CB -1.244 27.494 28.738 -0.000 0.000 0.901 308 Q HN 0.262 nan 8.270 nan 0.000 0.422 309 A N 1.060 123.880 122.820 0.000 0.000 1.940 309 A HA -0.166 4.157 4.320 0.005 0.000 0.219 309 A C 2.052 179.633 177.584 -0.004 0.000 1.176 309 A CA 1.175 53.214 52.037 0.003 0.000 0.631 309 A CB -0.460 18.549 19.000 0.014 0.000 0.814 309 A HN 0.262 nan 8.150 nan 0.000 0.446 310 I N -0.252 120.313 120.570 -0.009 0.000 2.113 310 I HA -0.283 3.890 4.170 0.005 0.000 0.238 310 I C 2.668 178.765 176.117 -0.033 0.000 1.070 310 I CA 2.001 63.286 61.300 -0.026 0.000 1.332 310 I CB -1.714 36.262 38.000 -0.039 0.000 1.044 310 I HN 0.583 nan 8.210 nan 0.000 0.402 311 Q N 1.337 121.116 119.800 -0.035 0.000 2.118 311 Q HA -0.285 4.057 4.340 0.005 0.000 0.211 311 Q C 2.210 178.199 176.000 -0.019 0.000 0.998 311 Q CA 2.391 58.175 55.803 -0.031 0.000 0.872 311 Q CB 0.025 28.744 28.738 -0.032 0.000 0.925 311 Q HN 0.413 nan 8.270 nan 0.000 0.414 312 K N 0.181 120.573 120.400 -0.014 0.000 1.991 312 K HA -0.187 4.136 4.320 0.005 0.000 0.212 312 K C 2.198 178.792 176.600 -0.010 0.000 1.049 312 K CA 2.132 58.414 56.287 -0.008 0.000 0.932 312 K CB -0.319 32.179 32.500 -0.004 0.000 0.717 312 K HN 0.486 nan 8.250 nan 0.000 0.441 313 M N -0.706 118.886 119.600 -0.013 0.000 2.435 313 M HA -0.038 4.445 4.480 0.005 0.000 0.262 313 M C 1.934 178.221 176.300 -0.021 0.000 1.065 313 M CA 1.779 57.070 55.300 -0.015 0.000 1.076 313 M CB -0.179 32.411 32.600 -0.017 0.000 1.403 313 M HN 0.071 nan 8.290 nan 0.000 0.454 314 A N 1.436 124.241 122.820 -0.026 0.000 1.843 314 A HA -0.077 4.246 4.320 0.005 0.000 0.213 314 A C 1.932 179.512 177.584 -0.008 0.000 1.202 314 A CA 1.521 53.544 52.037 -0.024 0.000 0.607 314 A CB -0.778 18.205 19.000 -0.028 0.000 0.847 314 A HN 0.656 nan 8.150 nan 0.000 0.445 315 E N -0.072 120.124 120.200 -0.006 0.000 2.273 315 E HA -0.235 4.118 4.350 0.005 0.000 0.198 315 E C 1.810 178.409 176.600 -0.003 0.000 1.002 315 E CA 1.439 57.836 56.400 -0.005 0.000 0.828 315 E CB -0.131 29.565 29.700 -0.005 0.000 0.747 315 E HN 0.745 nan 8.360 nan 0.000 0.491 316 E N -0.013 120.185 120.200 -0.003 0.000 2.102 316 E HA -0.105 4.248 4.350 0.005 0.000 0.190 316 E C 2.121 178.723 176.600 0.003 0.000 0.971 316 E CA 0.190 56.590 56.400 0.001 0.000 0.821 316 E CB 0.174 29.874 29.700 -0.001 0.000 0.777 316 E HN 0.106 nan 8.360 nan 0.000 0.460 317 Q N 0.743 120.542 119.800 -0.001 0.000 2.045 317 Q HA -0.211 4.132 4.340 0.005 0.000 0.206 317 Q C 2.351 178.359 176.000 0.014 0.000 0.991 317 Q CA 1.174 56.978 55.803 0.001 0.000 0.851 317 Q CB -0.576 28.157 28.738 -0.008 0.000 0.911 317 Q HN 0.222 nan 8.270 nan 0.000 0.418 318 L N 0.683 121.914 121.223 0.013 0.000 2.043 318 L HA -0.211 4.132 4.340 0.005 0.000 0.212 318 L C 2.493 179.382 176.870 0.031 0.000 1.075 318 L CA 2.534 57.384 54.840 0.018 0.000 0.752 318 L CB -0.999 41.060 42.059 0.000 0.000 0.891 318 L HN 0.487 nan 8.230 nan 0.000 0.432 319 T N -4.998 109.569 114.554 0.021 0.000 2.812 319 T HA -0.159 4.194 4.350 0.005 0.000 0.264 319 T C 1.730 176.470 174.700 0.066 0.000 1.042 319 T CA 1.444 63.568 62.100 0.040 0.000 1.140 319 T CB -1.118 67.762 68.868 0.020 0.000 0.870 319 T HN 0.514 nan 8.240 nan 0.000 0.445 320 T N -0.456 114.122 114.554 0.040 0.000 3.113 320 T HA 0.298 4.650 4.350 0.005 0.000 0.256 320 T C 1.858 176.575 174.700 0.028 0.000 1.131 320 T CA 0.025 62.143 62.100 0.030 0.000 1.074 320 T CB -0.489 68.389 68.868 0.016 0.000 0.944 320 T HN 0.370 nan 8.240 nan 0.000 0.516 321 L N -0.422 120.826 121.223 0.040 0.000 2.202 321 L HA 0.117 4.460 4.340 0.005 0.000 0.205 321 L C 2.929 179.829 176.870 0.050 0.000 1.083 321 L CA 0.957 55.818 54.840 0.035 0.000 0.790 321 L CB -0.672 41.408 42.059 0.035 0.000 0.942 321 L HN 0.416 nan 8.230 nan 0.000 0.452 322 H N 0.083 119.141 119.070 -0.019 0.000 2.293 322 H HA -0.142 4.417 4.556 0.005 0.000 0.300 322 H C 2.252 177.568 175.328 -0.020 0.000 1.082 322 H CA 1.940 57.973 56.048 -0.025 0.000 1.308 322 H CB 0.348 30.089 29.762 -0.036 0.000 1.375 322 H HN 0.029 nan 8.280 nan 0.000 0.495 323 V N 1.281 121.204 119.914 0.015 0.000 2.324 323 V HA -0.285 3.838 4.120 0.005 0.000 0.250 323 V C 2.794 178.849 176.094 -0.065 0.000 1.060 323 V CA 2.260 64.540 62.300 -0.033 0.000 1.042 323 V CB -0.612 31.223 31.823 0.019 0.000 0.650 323 V HN 0.354 nan 8.190 nan 0.000 0.450 324 R N 0.285 120.762 120.500 -0.039 0.000 2.152 324 R HA -0.122 4.221 4.340 0.005 0.000 0.232 324 R C 2.265 178.529 176.300 -0.060 0.000 1.117 324 R CA 1.447 57.525 56.100 -0.037 0.000 0.981 324 R CB -0.221 30.069 30.300 -0.017 0.000 0.870 324 R HN 0.675 nan 8.270 nan 0.000 0.451 325 S N -0.998 114.642 115.700 -0.099 0.000 2.593 325 S HA 0.003 4.476 4.470 0.005 0.000 0.217 325 S C 1.267 175.786 174.600 -0.136 0.000 0.966 325 S CA 0.203 58.337 58.200 -0.110 0.000 0.914 325 S CB 0.390 63.524 63.200 -0.109 0.000 0.776 325 S HN 0.362 nan 8.310 nan 0.000 0.523 326 E N 0.112 120.224 120.200 -0.146 0.000 2.474 326 E HA 0.136 4.489 4.350 0.005 0.000 0.195 326 E C 1.603 178.162 176.600 -0.068 0.000 1.039 326 E CA -0.044 56.287 56.400 -0.115 0.000 0.881 326 E CB 0.184 29.807 29.700 -0.129 0.000 0.970 326 E HN 0.690 nan 8.360 nan 0.000 0.486 327 Q N -0.486 119.280 119.800 -0.058 0.000 2.252 327 Q HA 0.081 4.424 4.340 0.005 0.000 0.195 327 Q C 1.290 177.270 176.000 -0.034 0.000 0.974 327 Q CA 0.842 56.623 55.803 -0.038 0.000 0.846 327 Q CB 0.228 28.948 28.738 -0.030 0.000 0.943 327 Q HN 0.116 nan 8.270 nan 0.000 0.516 328 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 328 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 328 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 328 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 328 Q HN 0.000 nan 8.270 nan 0.000 0.481