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 1o2a_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHMKIDILDK GFVELVDVMG NDLSAVRAAR VSFXXXXKDE ERDRHLIEYL DATA SEQUENCE MKHGHETPFE HIVFTFHVKA PIFVARQWFR HRIASYNELS GRYXXLSYEF DATA SEQUENCE YIPSPERLEG YKTTIPPERV TEKISEIVDK AYRTYLELIE SGVPREVARI DATA SEQUENCE VLPLNLYTRF FWTVNARSLM NFLNLRADSH AQWEIQQYAL AIARIFKEKC DATA SEQUENCE PWTFEAFLKY AYKGDIL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.519 175.328 0.318 0.000 0.993 -1 H CA 0.000 56.146 56.048 0.163 0.000 1.023 -1 H CB 0.000 nan 29.762 nan 0.000 1.292 0 H N -1.336 117.710 119.070 -0.038 0.000 4.392 0 H HA -0.133 4.423 4.556 -0.000 0.000 0.131 0 H C 0.731 176.040 175.328 -0.031 0.000 0.736 0 H CA 1.046 57.073 56.048 -0.035 0.000 1.251 0 H CB -1.713 28.030 29.762 -0.033 0.000 0.781 0 H HN 0.785 nan 8.280 nan 0.000 0.503 1 M N 1.030 120.692 119.600 0.103 0.000 2.248 1 M HA 0.134 4.614 4.480 -0.000 0.000 0.345 1 M C 0.501 176.824 176.300 0.038 0.000 1.243 1 M CA 1.027 56.365 55.300 0.063 0.000 1.090 1 M CB 0.758 33.402 32.600 0.072 0.000 1.683 1 M HN 0.218 nan 8.290 nan 0.000 0.450 2 K N 4.139 124.546 120.400 0.012 0.000 2.513 2 K HA 0.635 4.955 4.320 -0.000 0.000 0.251 2 K C -1.928 174.670 176.600 -0.002 0.000 0.939 2 K CA -0.500 55.776 56.287 -0.019 0.000 0.793 2 K CB 1.624 34.052 32.500 -0.120 0.000 1.241 2 K HN 0.681 nan 8.250 nan 0.000 0.431 3 I N 3.239 123.827 120.570 0.029 0.000 2.466 3 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 3 I C -0.575 175.560 176.117 0.030 0.000 1.026 3 I CA -0.900 60.410 61.300 0.016 0.000 1.078 3 I CB 1.958 39.962 38.000 0.007 0.000 1.249 3 I HN 0.534 nan 8.210 nan 0.000 0.429 4 D N 7.011 127.418 120.400 0.011 0.000 2.350 4 D HA 0.396 5.036 4.640 -0.000 0.000 0.249 4 D C -0.405 175.864 176.300 -0.050 0.000 1.119 4 D CA 0.119 54.134 54.000 0.026 0.000 0.886 4 D CB 2.123 42.938 40.800 0.026 0.000 1.195 4 D HN 0.146 nan 8.370 nan 0.000 0.437 5 I N 3.054 123.563 120.570 -0.101 0.000 2.582 5 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 5 I C 0.891 176.933 176.117 -0.126 0.000 1.066 5 I CA -0.508 60.626 61.300 -0.276 0.000 1.053 5 I CB 1.512 39.028 38.000 -0.807 0.000 1.241 5 I HN 0.535 nan 8.210 nan 0.000 0.421 6 L N 3.117 124.306 121.223 -0.057 0.000 7.692 6 L HA -0.327 4.013 4.340 -0.000 0.000 0.063 6 L C 1.214 178.236 176.870 0.254 0.000 1.303 6 L CA 1.218 56.154 54.840 0.160 0.000 1.475 6 L CB -0.842 41.276 42.059 0.099 0.000 2.877 6 L HN 0.788 nan 8.230 nan 0.000 1.176 7 D N -0.415 120.229 120.400 0.406 0.000 2.183 7 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 7 D C 1.188 177.591 176.300 0.170 0.000 0.962 7 D CA 1.891 56.071 54.000 0.299 0.000 0.849 7 D CB 0.008 41.014 40.800 0.343 0.000 0.978 7 D HN 0.680 nan 8.370 nan 0.000 0.488 8 K N -0.282 120.182 120.400 0.107 0.000 2.520 8 K HA 0.346 4.666 4.320 -0.000 0.000 0.206 8 K C 0.811 177.175 176.600 -0.394 0.000 1.122 8 K CA -0.116 56.050 56.287 -0.203 0.000 1.045 8 K CB 2.083 34.343 32.500 -0.399 0.000 0.932 8 K HN 0.087 nan 8.250 nan 0.000 0.571 9 G N 1.191 109.900 108.800 -0.152 0.000 2.535 9 G HA2 0.642 4.602 3.960 -0.000 0.000 0.303 9 G HA3 0.642 4.602 3.960 -0.000 0.000 0.303 9 G C -0.479 174.423 174.900 0.002 0.000 1.237 9 G CA -0.489 44.555 45.100 -0.093 0.000 0.986 9 G HN 0.189 nan 8.290 nan 0.000 0.494 10 F N -3.326 116.616 119.950 -0.014 0.000 2.807 10 F HA 0.628 5.155 4.527 -0.000 0.000 0.316 10 F C -1.550 174.232 175.800 -0.029 0.000 1.162 10 F CA -1.414 56.540 58.000 -0.076 0.000 0.910 10 F CB 1.511 40.437 39.000 -0.124 0.000 1.314 10 F HN 0.459 nan 8.300 nan 0.000 0.454 11 V N 1.279 121.397 119.914 0.340 0.000 2.525 11 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 11 V C -1.110 175.150 176.094 0.277 0.000 1.034 11 V CA -0.453 62.005 62.300 0.263 0.000 0.863 11 V CB 1.575 33.510 31.823 0.187 0.000 0.999 11 V HN 0.861 nan 8.190 nan 0.000 0.423 12 E N 4.049 124.415 120.200 0.278 0.000 2.210 12 E HA 0.562 4.912 4.350 -0.000 0.000 0.266 12 E C -1.490 175.208 176.600 0.163 0.000 0.883 12 E CA -0.939 55.546 56.400 0.142 0.000 0.761 12 E CB 2.138 31.837 29.700 -0.001 0.000 1.156 12 E HN 0.564 nan 8.360 nan 0.000 0.412 13 L N 5.738 127.021 121.223 0.101 0.000 2.313 13 L HA 0.167 4.507 4.340 -0.000 0.000 0.282 13 L C -0.049 176.764 176.870 -0.096 0.000 1.092 13 L CA 0.333 55.161 54.840 -0.021 0.000 0.831 13 L CB 1.329 43.396 42.059 0.013 0.000 1.159 13 L HN 0.662 nan 8.230 nan 0.000 0.442 14 V N 3.082 122.879 119.914 -0.196 0.000 2.575 14 V HA 0.252 4.372 4.120 -0.000 0.000 0.242 14 V C 0.352 176.361 176.094 -0.141 0.000 1.045 14 V CA 0.831 63.016 62.300 -0.191 0.000 1.065 14 V CB -0.217 31.419 31.823 -0.312 0.000 0.717 14 V HN 0.872 nan 8.190 nan 0.000 0.467 15 D N -2.152 118.141 120.400 -0.178 0.000 2.653 15 D HA 0.522 5.162 4.640 -0.000 0.000 0.258 15 D C -1.747 174.421 176.300 -0.220 0.000 1.252 15 D CA -0.058 53.855 54.000 -0.146 0.000 0.777 15 D CB 2.666 43.398 40.800 -0.113 0.000 1.339 15 D HN -0.124 nan 8.370 nan 0.000 0.422 16 V N 1.586 121.363 119.914 -0.229 0.000 2.891 16 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 16 V C -0.580 175.329 176.094 -0.308 0.000 1.171 16 V CA -0.745 61.326 62.300 -0.381 0.000 0.943 16 V CB 2.009 33.574 31.823 -0.431 0.000 1.037 16 V HN 0.639 nan 8.190 nan 0.000 0.427 17 M N 3.702 123.094 119.600 -0.347 0.000 2.167 17 M HA 0.705 5.185 4.480 -0.000 0.000 0.333 17 M C 0.369 176.524 176.300 -0.241 0.000 1.030 17 M CA 0.801 55.962 55.300 -0.232 0.000 0.963 17 M CB 1.133 33.630 32.600 -0.172 0.000 1.589 17 M HN 1.283 nan 8.290 nan 0.000 0.431 18 G N 3.696 112.386 108.800 -0.183 0.000 2.725 18 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 18 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 18 G C -1.412 173.389 174.900 -0.166 0.000 1.357 18 G CA -0.136 44.873 45.100 -0.152 0.000 0.866 18 G HN 1.227 nan 8.290 nan 0.000 0.548 19 N N -2.312 116.318 118.700 -0.116 0.000 3.449 19 N HA 0.412 5.152 4.740 -0.000 0.000 0.312 19 N C 0.454 175.937 175.510 -0.044 0.000 1.582 19 N CA 0.231 53.220 53.050 -0.101 0.000 0.850 19 N CB -0.043 38.356 38.487 -0.147 0.000 1.822 19 N HN 0.348 nan 8.380 nan 0.000 0.577 20 D N -0.022 120.337 120.400 -0.068 0.000 2.158 20 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 20 D C 1.570 177.890 176.300 0.034 0.000 0.995 20 D CA 1.193 55.212 54.000 0.032 0.000 0.846 20 D CB -0.067 40.697 40.800 -0.060 0.000 0.941 20 D HN 0.406 nan 8.370 nan 0.000 0.456 21 L N 0.809 121.989 121.223 -0.073 0.000 2.275 21 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 21 L C 2.438 179.263 176.870 -0.075 0.000 1.119 21 L CA 0.470 55.285 54.840 -0.042 0.000 0.790 21 L CB -0.275 41.743 42.059 -0.068 0.000 0.919 21 L HN -0.074 nan 8.230 nan 0.000 0.443 22 S N 0.211 115.866 115.700 -0.075 0.000 2.383 22 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 22 S C 2.215 176.757 174.600 -0.096 0.000 1.026 22 S CA 1.187 59.327 58.200 -0.100 0.000 0.981 22 S CB -0.122 63.041 63.200 -0.060 0.000 0.818 22 S HN 0.524 nan 8.310 nan 0.000 0.472 23 A N 0.976 123.766 122.820 -0.051 0.000 1.929 23 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 23 A C 2.294 179.782 177.584 -0.160 0.000 1.176 23 A CA 0.988 52.937 52.037 -0.146 0.000 0.628 23 A CB -0.723 18.111 19.000 -0.277 0.000 0.816 23 A HN 0.323 nan 8.150 nan 0.000 0.444 24 V N 0.382 120.255 119.914 -0.068 0.000 2.295 24 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 24 V C 2.668 178.700 176.094 -0.102 0.000 1.049 24 V CA 2.258 64.539 62.300 -0.031 0.000 1.024 24 V CB -0.793 31.068 31.823 0.064 0.000 0.648 24 V HN 0.524 nan 8.190 nan 0.000 0.447 25 R N 0.030 120.418 120.500 -0.187 0.000 2.096 25 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 25 R C 2.412 178.547 176.300 -0.275 0.000 1.127 25 R CA 1.448 57.363 56.100 -0.309 0.000 0.968 25 R CB -0.596 29.387 30.300 -0.528 0.000 0.861 25 R HN 0.541 nan 8.270 nan 0.000 0.440 26 A N 1.402 124.049 122.820 -0.289 0.000 1.898 26 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 26 A C 2.397 179.860 177.584 -0.203 0.000 1.181 26 A CA 1.537 53.364 52.037 -0.349 0.000 0.620 26 A CB -0.519 18.172 19.000 -0.514 0.000 0.819 26 A HN 0.373 nan 8.150 nan 0.000 0.442 27 A N -0.127 122.602 122.820 -0.151 0.000 1.902 27 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 27 A C 2.191 179.728 177.584 -0.078 0.000 1.181 27 A CA 1.522 53.501 52.037 -0.097 0.000 0.623 27 A CB -0.391 18.564 19.000 -0.076 0.000 0.818 27 A HN 0.531 nan 8.150 nan 0.000 0.443 28 R N -1.166 119.286 120.500 -0.080 0.000 2.297 28 R HA 0.215 4.555 4.340 -0.000 0.000 0.197 28 R C -0.043 176.221 176.300 -0.060 0.000 0.943 28 R CA 0.417 56.485 56.100 -0.053 0.000 1.038 28 R CB 0.006 30.292 30.300 -0.024 0.000 0.957 28 R HN 0.219 nan 8.270 nan 0.000 0.484 29 V N 1.655 121.508 119.914 -0.101 0.000 5.915 29 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 29 V C -0.829 175.224 176.094 -0.068 0.000 0.647 29 V CA 1.063 63.301 62.300 -0.103 0.000 0.573 29 V CB -1.872 29.909 31.823 -0.070 0.000 0.266 29 V HN 0.285 nan 8.190 nan 0.000 0.580 30 S N 1.843 117.490 115.700 -0.087 0.000 2.566 30 S HA 0.744 5.214 4.470 -0.000 0.000 0.273 30 S C -0.282 174.295 174.600 -0.039 0.000 1.157 30 S CA -0.268 57.943 58.200 0.018 0.000 0.938 30 S CB 2.107 65.385 63.200 0.130 0.000 1.087 30 S HN 1.845 nan 8.310 nan 0.000 0.474 37 D N 1.021 121.467 120.400 0.077 0.000 2.450 37 D HA 0.111 4.751 4.640 -0.000 0.000 0.238 37 D C 0.301 176.676 176.300 0.126 0.000 1.020 37 D CA -0.435 53.617 54.000 0.086 0.000 1.010 37 D CB 2.342 43.171 40.800 0.049 0.000 1.342 37 D HN 0.488 nan 8.370 nan 0.000 0.530 38 E N 0.416 120.710 120.200 0.157 0.000 2.058 38 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 38 E C 1.335 177.935 176.600 0.000 0.000 0.997 38 E CA 1.567 58.097 56.400 0.218 0.000 0.801 38 E CB 0.139 29.990 29.700 0.253 0.000 0.746 38 E HN 0.510 nan 8.360 nan 0.000 0.450 39 E N 0.133 120.328 120.200 -0.009 0.000 2.038 39 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 39 E C 2.389 178.973 176.600 -0.027 0.000 1.000 39 E CA 1.106 57.475 56.400 -0.050 0.000 0.803 39 E CB -0.156 29.530 29.700 -0.022 0.000 0.750 39 E HN 0.237 nan 8.360 nan 0.000 0.448 40 R N 0.646 121.142 120.500 -0.005 0.000 2.115 40 R HA -0.106 4.234 4.340 -0.000 0.000 0.230 40 R C 1.856 178.194 176.300 0.064 0.000 1.111 40 R CA 1.197 57.295 56.100 -0.004 0.000 0.976 40 R CB -0.060 30.222 30.300 -0.030 0.000 0.870 40 R HN 0.185 nan 8.270 nan 0.000 0.445 41 D N 0.160 120.614 120.400 0.090 0.000 2.117 41 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 41 D C 1.828 178.213 176.300 0.140 0.000 0.982 41 D CA 1.021 55.125 54.000 0.174 0.000 0.828 41 D CB -0.150 40.844 40.800 0.324 0.000 0.967 41 D HN 0.125 nan 8.370 nan 0.000 0.464 42 R N -0.096 120.318 120.500 -0.143 0.000 2.115 42 R HA -0.140 4.200 4.340 -0.000 0.000 0.230 42 R C 2.340 178.592 176.300 -0.080 0.000 1.111 42 R CA 0.939 56.811 56.100 -0.380 0.000 0.976 42 R CB -0.124 29.572 30.300 -1.007 0.000 0.870 42 R HN 0.252 nan 8.270 nan 0.000 0.445 43 H N 0.617 119.630 119.070 -0.095 0.000 2.389 43 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 43 H C 1.892 177.255 175.328 0.058 0.000 1.081 43 H CA 1.588 57.623 56.048 -0.022 0.000 1.345 43 H CB -0.029 29.716 29.762 -0.029 0.000 1.393 43 H HN 0.273 nan 8.280 nan 0.000 0.520 44 L N 0.398 121.769 121.223 0.246 0.000 2.056 44 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 44 L C 2.529 179.553 176.870 0.257 0.000 1.078 44 L CA 0.991 55.969 54.840 0.231 0.000 0.749 44 L CB -0.309 41.842 42.059 0.154 0.000 0.901 44 L HN 0.250 nan 8.230 nan 0.000 0.433 45 I N -0.152 120.566 120.570 0.245 0.000 2.226 45 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 45 I C 2.387 178.680 176.117 0.293 0.000 1.100 45 I CA 1.448 62.959 61.300 0.352 0.000 1.374 45 I CB -0.280 37.967 38.000 0.413 0.000 1.057 45 I HN 0.330 nan 8.210 nan 0.000 0.413 46 E N -0.064 120.206 120.200 0.115 0.000 2.106 46 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 46 E C 2.085 178.580 176.600 -0.175 0.000 0.984 46 E CA 1.336 57.701 56.400 -0.058 0.000 0.806 46 E CB -0.242 29.366 29.700 -0.153 0.000 0.750 46 E HN 0.502 nan 8.360 nan 0.000 0.458 47 Y N 1.690 121.883 120.300 -0.178 0.000 2.128 47 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 47 Y C 2.008 177.921 175.900 0.021 0.000 1.154 47 Y CA 1.503 59.535 58.100 -0.114 0.000 1.149 47 Y CB -0.200 38.305 38.460 0.075 0.000 0.976 47 Y HN -0.066 nan 8.280 nan 0.000 0.505 48 L N -0.895 120.524 121.223 0.326 0.000 2.012 48 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 48 L C 2.538 179.546 176.870 0.229 0.000 1.073 48 L CA 1.732 56.794 54.840 0.370 0.000 0.748 48 L CB -0.605 41.721 42.059 0.445 0.000 0.891 48 L HN 0.344 nan 8.230 nan 0.000 0.431 49 M N 0.165 119.888 119.600 0.206 0.000 2.086 49 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 49 M C 2.263 178.500 176.300 -0.105 0.000 1.067 49 M CA 1.817 57.169 55.300 0.087 0.000 1.116 49 M CB -0.362 32.289 32.600 0.086 0.000 1.348 49 M HN -0.011 nan 8.290 nan 0.000 0.407 50 K N -1.263 118.906 120.400 -0.386 0.000 2.032 50 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 50 K C 1.287 177.561 176.600 -0.542 0.000 1.048 50 K CA 1.517 57.438 56.287 -0.611 0.000 0.927 50 K CB -0.206 31.679 32.500 -1.024 0.000 0.712 50 K HN 0.486 nan 8.250 nan 0.000 0.441 51 H N -1.172 117.656 119.070 -0.403 0.000 2.524 51 H HA 0.152 4.708 4.556 -0.000 0.000 0.280 51 H C 0.859 175.890 175.328 -0.494 0.000 1.018 51 H CA 0.713 56.458 56.048 -0.505 0.000 1.165 51 H CB 0.583 29.875 29.762 -0.783 0.000 1.411 51 H HN 0.547 nan 8.280 nan 0.000 0.569 52 G N 1.524 110.220 108.800 -0.174 0.000 2.198 52 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 52 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 52 G C -0.187 174.725 174.900 0.021 0.000 1.025 52 G CA -0.098 44.972 45.100 -0.050 0.000 0.769 52 G HN 0.486 nan 8.290 nan 0.000 0.507 53 H N 0.715 119.883 119.070 0.164 0.000 2.982 53 H HA 0.274 4.830 4.556 -0.000 0.000 0.261 53 H C 1.363 176.845 175.328 0.257 0.000 1.603 53 H CA 0.093 56.244 56.048 0.172 0.000 1.398 53 H CB 0.238 30.098 29.762 0.164 0.000 1.693 53 H HN 0.646 nan 8.280 nan 0.000 0.535 54 E N 0.581 120.993 120.200 0.354 0.000 2.385 54 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 54 E C 1.722 178.527 176.600 0.341 0.000 1.013 54 E CA 0.816 57.477 56.400 0.435 0.000 0.866 54 E CB 0.351 30.222 29.700 0.286 0.000 0.832 54 E HN 0.565 nan 8.360 nan 0.000 0.500 55 T N -0.137 114.538 114.554 0.201 0.000 2.759 55 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 55 T C -0.950 173.796 174.700 0.077 0.000 1.042 55 T CA 0.743 62.911 62.100 0.113 0.000 1.140 55 T CB -1.409 67.515 68.868 0.093 0.000 0.864 55 T HN 0.024 nan 8.240 nan 0.000 0.455 56 P HA 0.032 nan 4.420 nan 0.000 0.219 56 P C 0.837 178.066 177.300 -0.119 0.000 1.146 56 P CA 0.788 63.847 63.100 -0.069 0.000 0.808 56 P CB -0.378 31.117 31.700 -0.341 0.000 0.779 57 F N -0.391 119.648 119.950 0.148 0.000 2.748 57 F HA 0.012 4.539 4.527 -0.000 0.000 0.299 57 F C 1.877 177.699 175.800 0.036 0.000 1.154 57 F CA 0.642 58.716 58.000 0.122 0.000 1.446 57 F CB -0.775 38.309 39.000 0.139 0.000 1.112 57 F HN -0.017 nan 8.300 nan 0.000 0.584 58 E N -0.687 119.539 120.200 0.043 0.000 2.427 58 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 58 E C 1.182 177.626 176.600 -0.261 0.000 1.028 58 E CA 0.424 56.745 56.400 -0.132 0.000 0.864 58 E CB -0.149 29.406 29.700 -0.241 0.000 0.813 58 E HN 0.568 nan 8.360 nan 0.000 0.514 59 H N -0.405 118.667 119.070 0.004 0.000 2.539 59 H HA 0.172 4.728 4.556 -0.000 0.000 0.267 59 H C 0.337 175.634 175.328 -0.052 0.000 0.982 59 H CA 0.411 56.435 56.048 -0.040 0.000 1.146 59 H CB 0.346 30.066 29.762 -0.069 0.000 1.382 59 H HN 0.091 nan 8.280 nan 0.000 0.577 60 I N 1.658 122.257 120.570 0.048 0.000 2.339 60 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 60 I C -0.409 175.645 176.117 -0.106 0.000 0.994 60 I CA -0.572 60.711 61.300 -0.028 0.000 1.191 60 I CB 2.055 40.117 38.000 0.104 0.000 1.343 60 I HN -0.266 nan 8.210 nan 0.000 0.458 61 V N 6.582 126.335 119.914 -0.269 0.000 2.735 61 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 61 V C -0.741 175.072 176.094 -0.469 0.000 1.061 61 V CA -0.698 61.453 62.300 -0.249 0.000 0.913 61 V CB 2.082 33.798 31.823 -0.178 0.000 1.005 61 V HN 0.374 nan 8.190 nan 0.000 0.428 62 F N 0.651 120.421 119.950 -0.299 0.000 2.561 62 F HA 0.727 5.254 4.527 -0.000 0.000 0.321 62 F C 0.410 175.894 175.800 -0.527 0.000 1.065 62 F CA -0.588 57.131 58.000 -0.469 0.000 0.934 62 F CB 2.494 41.105 39.000 -0.649 0.000 1.215 62 F HN 0.306 nan 8.300 nan 0.000 0.471 63 T N 2.894 117.209 114.554 -0.399 0.000 2.840 63 T HA 0.584 4.934 4.350 -0.000 0.000 0.287 63 T C -1.125 173.295 174.700 -0.467 0.000 0.991 63 T CA -0.468 61.441 62.100 -0.319 0.000 0.964 63 T CB 0.364 69.116 68.868 -0.193 0.000 0.954 63 T HN 0.201 nan 8.240 nan 0.000 0.438 64 F N 1.475 121.354 119.950 -0.118 0.000 2.507 64 F HA 0.460 4.987 4.527 -0.000 0.000 0.327 64 F C 0.629 176.248 175.800 -0.303 0.000 1.068 64 F CA -1.048 56.888 58.000 -0.107 0.000 0.965 64 F CB 1.475 40.532 39.000 0.094 0.000 1.192 64 F HN 0.541 nan 8.300 nan 0.000 0.476 65 H N 1.845 120.787 119.070 -0.214 0.000 2.638 65 H HA 0.686 5.242 4.556 -0.000 0.000 0.317 65 H C -1.788 173.453 175.328 -0.144 0.000 1.006 65 H CA -0.696 55.145 56.048 -0.345 0.000 1.222 65 H CB 1.208 30.803 29.762 -0.279 0.000 1.419 65 H HN 0.442 nan 8.280 nan 0.000 0.489 66 V N 5.692 125.310 119.914 -0.495 0.000 2.555 66 V HA 0.249 4.369 4.120 -0.000 0.000 0.302 66 V C -0.269 175.244 176.094 -0.969 0.000 1.038 66 V CA -0.867 60.914 62.300 -0.866 0.000 0.887 66 V CB 1.786 32.697 31.823 -1.521 0.000 0.991 66 V HN 0.689 nan 8.190 nan 0.000 0.434 67 K N 3.147 122.934 120.400 -1.021 0.000 2.483 67 K HA 0.818 5.138 4.320 -0.000 0.000 0.256 67 K C -0.854 175.576 176.600 -0.282 0.000 0.961 67 K CA -0.241 55.564 56.287 -0.804 0.000 0.873 67 K CB 1.464 33.113 32.500 -1.417 0.000 1.107 67 K HN 0.947 nan 8.250 nan 0.000 0.432 68 A N 4.576 127.327 122.820 -0.115 0.000 2.587 68 A HA 0.669 4.989 4.320 -0.000 0.000 0.293 68 A C -2.920 174.486 177.584 -0.298 0.000 1.087 68 A CA -1.534 50.411 52.037 -0.154 0.000 0.692 68 A CB 1.489 20.082 19.000 -0.679 0.000 1.291 68 A HN 0.552 nan 8.150 nan 0.000 0.407 69 P HA 0.229 nan 4.420 nan 0.000 0.272 69 P C 0.743 177.721 177.300 -0.536 0.000 1.223 69 P CA -0.128 62.541 63.100 -0.718 0.000 0.784 69 P CB 0.623 31.830 31.700 -0.821 0.000 0.923 70 I N 1.084 121.464 120.570 -0.317 0.000 2.264 70 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 70 I C 2.294 178.288 176.117 -0.204 0.000 1.111 70 I CA 1.766 62.919 61.300 -0.244 0.000 1.382 70 I CB -0.714 37.203 38.000 -0.139 0.000 1.060 70 I HN 0.341 nan 8.210 nan 0.000 0.418 71 F N -0.055 119.826 119.950 -0.116 0.000 2.269 71 F HA -0.086 4.441 4.527 -0.000 0.000 0.301 71 F C 2.079 177.837 175.800 -0.070 0.000 1.082 71 F CA 0.832 58.787 58.000 -0.075 0.000 1.360 71 F CB -1.323 37.662 39.000 -0.025 0.000 1.041 71 F HN -0.221 nan 8.300 nan 0.000 0.512 72 V N 0.996 120.472 119.914 -0.730 0.000 2.446 72 V HA -0.073 4.047 4.120 -0.000 0.000 0.244 72 V C 2.911 178.902 176.094 -0.172 0.000 1.039 72 V CA 1.424 63.451 62.300 -0.454 0.000 1.045 72 V CB -1.048 30.378 31.823 -0.662 0.000 0.681 72 V HN 0.507 nan 8.190 nan 0.000 0.459 73 A N -0.048 122.608 122.820 -0.273 0.000 1.940 73 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 73 A C 2.358 179.758 177.584 -0.307 0.000 1.176 73 A CA 1.569 53.423 52.037 -0.304 0.000 0.631 73 A CB -0.485 18.183 19.000 -0.553 0.000 0.814 73 A HN 0.434 nan 8.150 nan 0.000 0.446 74 R N -0.578 119.764 120.500 -0.264 0.000 2.091 74 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 74 R C 2.376 178.657 176.300 -0.031 0.000 1.136 74 R CA 1.820 57.806 56.100 -0.190 0.000 0.959 74 R CB -0.418 29.813 30.300 -0.115 0.000 0.856 74 R HN 0.732 nan 8.270 nan 0.000 0.437 75 Q N -0.816 119.005 119.800 0.035 0.000 2.079 75 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 75 Q C 1.910 178.040 176.000 0.217 0.000 0.974 75 Q CA 0.952 56.807 55.803 0.086 0.000 0.840 75 Q CB -0.151 28.630 28.738 0.071 0.000 0.898 75 Q HN 0.417 nan 8.270 nan 0.000 0.430 76 W N 0.472 121.814 121.300 0.070 0.000 2.335 76 W HA -0.172 4.488 4.660 -0.000 0.000 0.311 76 W C 1.321 177.949 176.519 0.180 0.000 1.213 76 W CA 1.123 58.579 57.345 0.184 0.000 1.274 76 W CB -0.367 29.096 29.460 0.004 0.000 1.148 76 W HN 0.139 nan 8.180 nan 0.000 0.498 77 F N 1.043 120.950 119.950 -0.072 0.000 2.641 77 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 77 F C 2.170 177.861 175.800 -0.181 0.000 1.146 77 F CA 0.837 58.577 58.000 -0.433 0.000 1.464 77 F CB -0.754 37.861 39.000 -0.642 0.000 1.101 77 F HN -0.255 nan 8.300 nan 0.000 0.585 78 R N -0.535 120.031 120.500 0.110 0.000 2.235 78 R HA -0.050 4.289 4.340 -0.000 0.000 0.213 78 R C 0.161 176.438 176.300 -0.039 0.000 1.059 78 R CA 0.392 56.485 56.100 -0.012 0.000 0.997 78 R CB -1.006 29.240 30.300 -0.090 0.000 0.884 78 R HN 0.306 nan 8.270 nan 0.000 0.462 79 H N 1.233 120.441 119.070 0.230 0.000 3.157 79 H HA 0.134 4.690 4.556 -0.000 0.000 0.260 79 H C 0.943 176.485 175.328 0.358 0.000 1.232 79 H CA 0.074 56.317 56.048 0.326 0.000 1.488 79 H CB 0.518 30.578 29.762 0.497 0.000 1.548 79 H HN -0.014 nan 8.280 nan 0.000 0.487 80 R N 1.924 122.594 120.500 0.284 0.000 2.148 80 R HA 0.025 4.365 4.340 -0.000 0.000 0.223 80 R C 0.654 177.105 176.300 0.252 0.000 1.088 80 R CA 0.609 56.856 56.100 0.245 0.000 0.985 80 R CB 0.386 30.770 30.300 0.139 0.000 0.880 80 R HN 0.390 nan 8.270 nan 0.000 0.451 81 I N 1.602 122.315 120.570 0.238 0.000 2.204 81 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 81 I C 0.002 176.203 176.117 0.139 0.000 1.153 81 I CA 0.060 61.456 61.300 0.160 0.000 1.546 81 I CB -1.062 37.014 38.000 0.127 0.000 1.490 81 I HN 0.093 nan 8.210 nan 0.000 0.697 82 A N 2.967 125.867 122.820 0.133 0.000 2.490 82 A HA 0.697 5.017 4.320 -0.000 0.000 0.292 82 A C -0.860 176.689 177.584 -0.058 0.000 1.047 82 A CA -0.539 51.481 52.037 -0.028 0.000 0.632 82 A CB 0.813 19.828 19.000 0.024 0.000 1.323 82 A HN 0.230 nan 8.150 nan 0.000 0.448 83 S N -0.299 115.261 115.700 -0.232 0.000 2.482 83 S HA 0.815 5.285 4.470 -0.000 0.000 0.303 83 S C -1.535 172.920 174.600 -0.241 0.000 1.091 83 S CA -0.169 57.964 58.200 -0.111 0.000 1.057 83 S CB 0.759 63.931 63.200 -0.046 0.000 1.031 83 S HN 0.487 nan 8.310 nan 0.000 0.485 84 Y N 0.888 121.228 120.300 0.067 0.000 2.512 84 Y HA 0.538 5.088 4.550 -0.000 0.000 0.348 84 Y C 0.155 176.118 175.900 0.105 0.000 0.990 84 Y CA -1.012 57.107 58.100 0.032 0.000 1.033 84 Y CB 1.659 39.882 38.460 -0.396 0.000 1.259 84 Y HN 0.512 nan 8.280 nan 0.000 0.461 85 N N 2.216 121.132 118.700 0.359 0.000 2.500 85 N HA 0.174 4.914 4.740 -0.000 0.000 0.291 85 N C -1.591 174.120 175.510 0.335 0.000 1.092 85 N CA -0.494 52.710 53.050 0.258 0.000 0.890 85 N CB 2.565 41.126 38.487 0.124 0.000 1.466 85 N HN 0.873 nan 8.380 nan 0.000 0.507 86 E N 2.701 123.076 120.200 0.291 0.000 2.281 86 E HA 0.438 4.788 4.350 -0.000 0.000 0.262 86 E C -0.475 176.212 176.600 0.145 0.000 0.933 86 E CA -0.638 55.933 56.400 0.285 0.000 0.809 86 E CB 1.716 31.570 29.700 0.257 0.000 1.242 86 E HN 0.367 nan 8.360 nan 0.000 0.418 87 L N 2.093 123.385 121.223 0.115 0.000 2.453 87 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 87 L C 0.461 177.352 176.870 0.034 0.000 1.182 87 L CA 0.085 54.958 54.840 0.056 0.000 0.858 87 L CB 0.973 43.046 42.059 0.024 0.000 1.120 87 L HN 0.427 nan 8.230 nan 0.000 0.474 88 S N 1.718 117.450 115.700 0.053 0.000 2.489 88 S HA 0.299 4.769 4.470 -0.000 0.000 0.277 88 S C 1.074 175.696 174.600 0.037 0.000 1.230 88 S CA -0.290 57.949 58.200 0.065 0.000 1.053 88 S CB 1.400 64.690 63.200 0.150 0.000 0.955 88 S HN 0.771 nan 8.310 nan 0.000 0.488 89 G N 4.417 113.216 108.800 -0.002 0.000 2.511 89 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.217 89 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.217 89 G C 1.468 176.360 174.900 -0.014 0.000 1.133 89 G CA 0.021 45.116 45.100 -0.009 0.000 0.792 89 G HN 0.752 nan 8.290 nan 0.000 0.539 90 R N -1.184 119.268 120.500 -0.079 0.000 2.073 90 R HA 0.089 4.429 4.340 -0.000 0.000 0.229 90 R C 0.177 176.167 176.300 -0.518 0.000 1.120 90 R CA 0.731 56.646 56.100 -0.308 0.000 0.967 90 R CB -0.105 29.967 30.300 -0.381 0.000 0.862 90 R HN 0.448 nan 8.270 nan 0.000 0.436 95 S N -2.030 113.578 115.700 -0.152 0.000 2.540 95 S HA 0.520 4.990 4.470 -0.000 0.000 0.218 95 S C 0.388 175.072 174.600 0.140 0.000 0.977 95 S CA 0.427 58.667 58.200 0.067 0.000 0.918 95 S CB -0.418 nan 63.200 nan 0.000 0.806 95 S HN 1.914 nan 8.310 nan 0.000 0.496 96 Y N 1.683 121.948 120.300 -0.058 0.000 2.845 96 Y HA -0.202 4.348 4.550 -0.000 0.000 0.144 96 Y C 0.192 175.888 175.900 -0.339 0.000 1.742 96 Y CA 0.276 58.229 58.100 -0.245 0.000 1.074 96 Y CB -1.915 36.481 38.460 -0.105 0.000 1.682 96 Y HN 0.496 nan 8.280 nan 0.000 0.320 97 E N 1.791 121.799 120.200 -0.320 0.000 2.312 97 E HA 0.815 5.165 4.350 -0.000 0.000 0.267 97 E C -0.932 175.537 176.600 -0.218 0.000 0.894 97 E CA -1.113 55.229 56.400 -0.097 0.000 0.773 97 E CB 1.829 31.507 29.700 -0.037 0.000 1.241 97 E HN 0.149 nan 8.360 nan 0.000 0.432 98 F N 0.560 120.671 119.950 0.268 0.000 2.588 98 F HA 0.271 4.798 4.527 -0.000 0.000 0.314 98 F C -0.722 175.298 175.800 0.366 0.000 1.069 98 F CA -1.067 57.086 58.000 0.254 0.000 0.931 98 F CB 1.084 40.141 39.000 0.094 0.000 1.260 98 F HN 0.428 nan 8.300 nan 0.000 0.465 99 Y N 4.225 124.663 120.300 0.229 0.000 2.486 99 Y HA 0.497 5.047 4.550 -0.000 0.000 0.348 99 Y C -0.855 175.191 175.900 0.244 0.000 1.000 99 Y CA -0.628 57.610 58.100 0.229 0.000 1.253 99 Y CB 0.248 38.709 38.460 0.002 0.000 1.140 99 Y HN 0.287 nan 8.280 nan 0.000 0.526 100 I N 9.526 130.003 120.570 -0.155 0.000 2.328 100 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 100 I C -2.296 173.530 176.117 -0.485 0.000 1.012 100 I CA -2.906 58.227 61.300 -0.278 0.000 1.195 100 I CB 0.756 38.727 38.000 -0.048 0.000 1.350 100 I HN 0.585 nan 8.210 nan 0.000 0.464 101 P HA 0.047 nan 4.420 nan 0.000 0.266 101 P C 0.167 177.401 177.300 -0.108 0.000 1.195 101 P CA 0.169 63.048 63.100 -0.368 0.000 0.768 101 P CB 0.681 32.243 31.700 -0.229 0.000 0.838 102 S N 3.278 118.981 115.700 0.005 0.000 2.603 102 S HA 0.239 4.709 4.470 -0.000 0.000 0.268 102 S C -1.452 173.135 174.600 -0.023 0.000 1.317 102 S CA -1.519 56.688 58.200 0.012 0.000 1.012 102 S CB -0.101 63.132 63.200 0.055 0.000 0.926 102 S HN 0.235 nan 8.310 nan 0.000 0.539 103 P HA -0.062 nan 4.420 nan 0.000 0.218 103 P C 0.627 177.907 177.300 -0.034 0.000 1.148 103 P CA 1.104 64.189 63.100 -0.024 0.000 0.822 103 P CB 0.071 31.763 31.700 -0.014 0.000 0.784 104 E N -1.160 119.015 120.200 -0.042 0.000 2.333 104 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 104 E C 1.992 178.511 176.600 -0.135 0.000 1.007 104 E CA 0.467 56.824 56.400 -0.070 0.000 0.845 104 E CB -0.522 29.142 29.700 -0.060 0.000 0.766 104 E HN -0.032 nan 8.360 nan 0.000 0.507 105 R N 0.365 120.774 120.500 -0.151 0.000 2.193 105 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 105 R C 1.113 177.364 176.300 -0.083 0.000 1.110 105 R CA 0.824 56.785 56.100 -0.232 0.000 0.988 105 R CB -0.240 29.977 30.300 -0.137 0.000 0.871 105 R HN 0.290 nan 8.270 nan 0.000 0.458 106 L N 0.811 122.029 121.223 -0.009 0.000 2.653 106 L HA 0.189 4.529 4.340 -0.000 0.000 0.231 106 L C 0.036 176.975 176.870 0.114 0.000 1.153 106 L CA -0.208 54.708 54.840 0.126 0.000 0.933 106 L CB -0.010 42.086 42.059 0.061 0.000 1.175 106 L HN -0.047 nan 8.230 nan 0.000 0.473 107 E N 0.744 120.935 120.200 -0.016 0.000 2.465 107 E HA 0.127 4.477 4.350 -0.000 0.000 0.260 107 E C 1.164 177.664 176.600 -0.168 0.000 0.980 107 E CA 0.802 57.157 56.400 -0.075 0.000 0.927 107 E CB 0.508 30.147 29.700 -0.101 0.000 0.934 107 E HN 0.353 nan 8.360 nan 0.000 0.459 108 G N 2.823 111.526 108.800 -0.161 0.000 2.299 108 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.237 108 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.237 108 G C -0.352 174.380 174.900 -0.278 0.000 1.027 108 G CA -0.203 44.739 45.100 -0.264 0.000 0.619 108 G HN 0.483 nan 8.290 nan 0.000 0.513 109 Y N 2.009 122.286 120.300 -0.039 0.000 2.383 109 Y HA 0.545 5.095 4.550 -0.000 0.000 0.344 109 Y C 0.914 176.795 175.900 -0.032 0.000 0.986 109 Y CA -0.582 57.497 58.100 -0.034 0.000 1.175 109 Y CB 1.049 39.485 38.460 -0.039 0.000 1.152 109 Y HN 0.010 nan 8.280 nan 0.000 0.511 110 K N 3.363 123.835 120.400 0.120 0.000 2.262 110 K HA 0.181 4.501 4.320 -0.000 0.000 0.288 110 K C 0.026 176.658 176.600 0.054 0.000 1.090 110 K CA -0.268 56.056 56.287 0.060 0.000 0.918 110 K CB 0.105 32.625 32.500 0.034 0.000 1.139 110 K HN 0.660 nan 8.250 nan 0.000 0.462 111 T N -0.751 113.826 114.554 0.039 0.000 2.902 111 T HA 0.124 4.474 4.350 -0.000 0.000 0.283 111 T C 1.326 176.027 174.700 0.003 0.000 1.009 111 T CA -0.864 61.245 62.100 0.014 0.000 1.051 111 T CB 1.609 70.479 68.868 0.003 0.000 0.999 111 T HN 0.341 nan 8.240 nan 0.000 0.474 112 T N 1.844 116.395 114.554 -0.006 0.000 2.833 112 T HA 0.034 4.384 4.350 -0.000 0.000 0.269 112 T C 1.056 175.751 174.700 -0.009 0.000 1.054 112 T CA 1.279 63.374 62.100 -0.008 0.000 1.135 112 T CB -0.703 68.157 68.868 -0.012 0.000 0.869 112 T HN 0.787 nan 8.240 nan 0.000 0.466 113 I N -1.492 119.071 120.570 -0.012 0.000 2.750 113 I HA 0.592 4.762 4.170 -0.000 0.000 0.308 113 I C -3.107 173.004 176.117 -0.011 0.000 1.016 113 I CA -3.450 57.843 61.300 -0.013 0.000 1.098 113 I CB 1.550 39.539 38.000 -0.017 0.000 1.279 113 I HN -0.300 nan 8.210 nan 0.000 0.454 114 P HA 0.152 nan 4.420 nan 0.000 0.266 114 P C -2.211 175.081 177.300 -0.012 0.000 1.195 114 P CA -0.735 62.360 63.100 -0.009 0.000 0.768 114 P CB 0.031 31.725 31.700 -0.008 0.000 0.838 115 P HA -0.197 nan 4.420 nan 0.000 0.216 115 P C 1.067 178.355 177.300 -0.020 0.000 1.150 115 P CA 1.472 64.564 63.100 -0.014 0.000 0.837 115 P CB 0.036 31.730 31.700 -0.009 0.000 0.786 116 E N -0.845 119.346 120.200 -0.015 0.000 2.118 116 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 116 E C 2.040 178.629 176.600 -0.019 0.000 0.992 116 E CA 1.055 57.447 56.400 -0.015 0.000 0.804 116 E CB -0.585 29.110 29.700 -0.009 0.000 0.741 116 E HN 0.123 nan 8.360 nan 0.000 0.458 117 R N 0.098 120.586 120.500 -0.019 0.000 2.148 117 R HA 0.023 4.363 4.340 -0.000 0.000 0.223 117 R C 2.235 178.517 176.300 -0.030 0.000 1.088 117 R CA 0.499 56.586 56.100 -0.022 0.000 0.985 117 R CB -0.738 29.551 30.300 -0.019 0.000 0.880 117 R HN 0.167 nan 8.270 nan 0.000 0.451 118 V N 0.587 120.481 119.914 -0.034 0.000 2.307 118 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 118 V C 2.178 178.239 176.094 -0.054 0.000 1.045 118 V CA 2.132 64.404 62.300 -0.046 0.000 1.024 118 V CB -0.708 31.084 31.823 -0.051 0.000 0.651 118 V HN 0.297 nan 8.190 nan 0.000 0.449 119 T N -0.310 114.214 114.554 -0.050 0.000 2.720 119 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 119 T C 1.798 176.470 174.700 -0.048 0.000 1.037 119 T CA 1.785 63.851 62.100 -0.057 0.000 1.144 119 T CB -0.235 68.607 68.868 -0.043 0.000 0.864 119 T HN 0.606 nan 8.240 nan 0.000 0.444 120 E N 0.890 121.068 120.200 -0.036 0.000 2.051 120 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 120 E C 2.369 178.946 176.600 -0.037 0.000 0.991 120 E CA 0.995 57.377 56.400 -0.030 0.000 0.799 120 E CB -0.079 29.608 29.700 -0.022 0.000 0.748 120 E HN 0.441 nan 8.360 nan 0.000 0.449 121 K N 0.464 120.840 120.400 -0.041 0.000 2.097 121 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 121 K C 2.143 178.710 176.600 -0.055 0.000 1.049 121 K CA 0.979 57.239 56.287 -0.044 0.000 0.933 121 K CB -0.093 32.381 32.500 -0.043 0.000 0.717 121 K HN 0.155 nan 8.250 nan 0.000 0.442 122 I N 0.628 121.159 120.570 -0.064 0.000 2.252 122 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 122 I C 2.179 178.247 176.117 -0.082 0.000 1.102 122 I CA 0.998 62.252 61.300 -0.077 0.000 1.385 122 I CB -0.179 37.765 38.000 -0.094 0.000 1.064 122 I HN 0.054 nan 8.210 nan 0.000 0.414 123 S N 0.372 116.031 115.700 -0.070 0.000 2.368 123 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 123 S C 1.836 176.391 174.600 -0.075 0.000 1.030 123 S CA 1.368 59.527 58.200 -0.068 0.000 0.999 123 S CB -0.262 62.914 63.200 -0.039 0.000 0.844 123 S HN 0.462 nan 8.310 nan 0.000 0.459 124 E N 0.379 120.544 120.200 -0.058 0.000 2.051 124 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 124 E C 2.070 178.634 176.600 -0.060 0.000 0.991 124 E CA 1.086 57.457 56.400 -0.049 0.000 0.799 124 E CB -0.226 29.452 29.700 -0.036 0.000 0.748 124 E HN 0.358 nan 8.360 nan 0.000 0.449 125 I N 0.661 121.191 120.570 -0.067 0.000 2.394 125 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 125 I C 2.042 178.098 176.117 -0.100 0.000 1.136 125 I CA 0.912 62.172 61.300 -0.066 0.000 1.425 125 I CB 0.051 38.017 38.000 -0.057 0.000 1.079 125 I HN -0.110 nan 8.210 nan 0.000 0.425 126 V N 0.555 120.372 119.914 -0.160 0.000 2.343 126 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 126 V C 2.224 178.125 176.094 -0.321 0.000 1.051 126 V CA 2.264 64.368 62.300 -0.327 0.000 1.036 126 V CB -0.860 30.694 31.823 -0.448 0.000 0.654 126 V HN 0.509 nan 8.190 nan 0.000 0.451 127 D N -0.092 120.198 120.400 -0.183 0.000 2.117 127 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 127 D C 2.203 178.500 176.300 -0.004 0.000 0.987 127 D CA 1.357 55.317 54.000 -0.067 0.000 0.829 127 D CB -0.051 40.731 40.800 -0.029 0.000 0.961 127 D HN 0.373 nan 8.370 nan 0.000 0.460 128 K N -0.084 120.300 120.400 -0.027 0.000 2.097 128 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 128 K C 2.181 178.786 176.600 0.008 0.000 1.050 128 K CA 1.008 57.290 56.287 -0.009 0.000 0.938 128 K CB -0.095 32.394 32.500 -0.017 0.000 0.718 128 K HN 0.131 nan 8.250 nan 0.000 0.442 129 A N 0.753 123.573 122.820 0.001 0.000 1.898 129 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 129 A C 2.058 179.718 177.584 0.127 0.000 1.181 129 A CA 1.164 53.227 52.037 0.043 0.000 0.620 129 A CB -0.668 18.345 19.000 0.021 0.000 0.819 129 A HN 0.368 nan 8.150 nan 0.000 0.442 130 Y N 0.649 120.928 120.300 -0.035 0.000 2.200 130 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 130 Y C 2.463 178.426 175.900 0.104 0.000 1.137 130 Y CA 1.798 59.940 58.100 0.070 0.000 1.163 130 Y CB -0.357 38.106 38.460 0.006 0.000 0.988 130 Y HN 0.246 nan 8.280 nan 0.000 0.518 131 R N -1.070 119.419 120.500 -0.018 0.000 2.120 131 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 131 R C 2.096 178.332 176.300 -0.106 0.000 1.123 131 R CA 1.749 57.779 56.100 -0.116 0.000 0.975 131 R CB -0.561 29.718 30.300 -0.034 0.000 0.866 131 R HN 0.297 nan 8.270 nan 0.000 0.446 132 T N 0.357 114.893 114.554 -0.031 0.000 2.777 132 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 132 T C 1.404 176.091 174.700 -0.022 0.000 1.040 132 T CA 1.246 63.334 62.100 -0.019 0.000 1.141 132 T CB -0.371 68.507 68.868 0.018 0.000 0.868 132 T HN 0.312 nan 8.240 nan 0.000 0.444 133 Y N 2.119 122.351 120.300 -0.113 0.000 2.097 133 Y HA -0.131 4.419 4.550 -0.000 0.000 0.282 133 Y C 1.947 177.725 175.900 -0.203 0.000 1.152 133 Y CA 1.180 59.208 58.100 -0.120 0.000 1.136 133 Y CB -0.699 37.714 38.460 -0.078 0.000 0.975 133 Y HN 0.127 nan 8.280 nan 0.000 0.498 134 L N 0.072 121.019 121.223 -0.461 0.000 2.083 134 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 134 L C 2.403 179.061 176.870 -0.353 0.000 1.083 134 L CA 1.840 56.363 54.840 -0.528 0.000 0.752 134 L CB -0.607 41.174 42.059 -0.464 0.000 0.899 134 L HN 0.305 nan 8.230 nan 0.000 0.433 135 E N 0.118 120.173 120.200 -0.242 0.000 2.106 135 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 135 E C 2.359 178.861 176.600 -0.162 0.000 0.984 135 E CA 0.952 57.254 56.400 -0.164 0.000 0.806 135 E CB -0.081 29.554 29.700 -0.109 0.000 0.750 135 E HN 0.476 nan 8.360 nan 0.000 0.458 136 L N 0.738 121.852 121.223 -0.182 0.000 2.056 136 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 136 L C 2.406 179.159 176.870 -0.194 0.000 1.078 136 L CA 0.494 55.243 54.840 -0.152 0.000 0.749 136 L CB -0.317 41.674 42.059 -0.114 0.000 0.901 136 L HN 0.191 nan 8.230 nan 0.000 0.433 137 I N 0.272 120.647 120.570 -0.324 0.000 2.226 137 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 137 I C 2.387 178.389 176.117 -0.193 0.000 1.100 137 I CA 1.589 62.706 61.300 -0.306 0.000 1.374 137 I CB -0.935 36.771 38.000 -0.491 0.000 1.057 137 I HN 0.362 nan 8.210 nan 0.000 0.413 138 E N 0.588 120.674 120.200 -0.189 0.000 2.268 138 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 138 E C 1.968 178.514 176.600 -0.091 0.000 0.995 138 E CA 1.328 57.653 56.400 -0.125 0.000 0.836 138 E CB -0.034 29.594 29.700 -0.120 0.000 0.763 138 E HN 0.508 nan 8.360 nan 0.000 0.491 139 S N -1.035 114.608 115.700 -0.094 0.000 2.593 139 S HA 0.190 4.660 4.470 -0.000 0.000 0.217 139 S C 1.489 176.056 174.600 -0.056 0.000 0.966 139 S CA 0.277 58.437 58.200 -0.066 0.000 0.914 139 S CB 0.674 63.837 63.200 -0.063 0.000 0.776 139 S HN 0.327 nan 8.310 nan 0.000 0.523 140 G N 0.259 109.021 108.800 -0.064 0.000 2.163 140 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.213 140 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.213 140 G C -0.049 174.823 174.900 -0.046 0.000 0.991 140 G CA -0.181 44.891 45.100 -0.047 0.000 0.653 140 G HN 0.595 nan 8.290 nan 0.000 0.518 141 V N 2.041 121.917 119.914 -0.062 0.000 2.572 141 V HA 0.348 4.468 4.120 -0.000 0.000 0.291 141 V C -1.240 174.824 176.094 -0.050 0.000 1.039 141 V CA -1.005 61.264 62.300 -0.051 0.000 1.055 141 V CB 1.099 32.887 31.823 -0.058 0.000 0.969 141 V HN 0.150 nan 8.190 nan 0.000 0.482 142 P HA 0.138 nan 4.420 nan 0.000 0.265 142 P C 0.714 178.002 177.300 -0.019 0.000 1.193 142 P CA 0.051 63.134 63.100 -0.029 0.000 0.765 142 P CB 0.461 32.145 31.700 -0.028 0.000 0.823 143 R N 2.688 123.179 120.500 -0.014 0.000 2.103 143 R HA -0.227 4.113 4.340 -0.000 0.000 0.242 143 R C 1.990 178.332 176.300 0.071 0.000 1.142 143 R CA 2.045 58.185 56.100 0.067 0.000 0.960 143 R CB -0.407 29.941 30.300 0.079 0.000 0.858 143 R HN 0.674 nan 8.270 nan 0.000 0.439 144 E N 0.235 120.411 120.200 -0.040 0.000 2.267 144 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 144 E C 1.558 178.161 176.600 0.006 0.000 0.998 144 E CA 1.377 57.750 56.400 -0.046 0.000 0.830 144 E CB -0.052 29.580 29.700 -0.113 0.000 0.751 144 E HN 0.157 nan 8.360 nan 0.000 0.491 145 V N 1.118 121.044 119.914 0.020 0.000 2.581 145 V HA 0.034 4.154 4.120 -0.000 0.000 0.240 145 V C 2.471 178.608 176.094 0.072 0.000 1.054 145 V CA 1.151 63.470 62.300 0.031 0.000 1.076 145 V CB -0.197 31.633 31.823 0.011 0.000 0.748 145 V HN 0.433 nan 8.190 nan 0.000 0.474 146 A N 1.750 124.630 122.820 0.100 0.000 1.972 146 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 146 A C 2.274 180.077 177.584 0.364 0.000 1.169 146 A CA 2.012 54.152 52.037 0.172 0.000 0.635 146 A CB -0.568 18.460 19.000 0.046 0.000 0.810 146 A HN 0.689 nan 8.150 nan 0.000 0.446 147 R N 0.760 121.467 120.500 0.345 0.000 2.285 147 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 147 R C 1.734 178.087 176.300 0.088 0.000 1.068 147 R CA 1.349 57.554 56.100 0.175 0.000 1.004 147 R CB -1.014 29.348 30.300 0.103 0.000 0.873 147 R HN 0.690 nan 8.270 nan 0.000 0.467 148 I N -0.340 120.284 120.570 0.091 0.000 2.916 148 I HA -0.085 4.085 4.170 -0.000 0.000 0.267 148 I C 1.709 177.862 176.117 0.061 0.000 1.263 148 I CA 0.725 62.058 61.300 0.055 0.000 1.471 148 I CB 0.019 38.042 38.000 0.039 0.000 1.089 148 I HN 0.074 nan 8.210 nan 0.000 0.468 149 V N -0.868 119.101 119.914 0.091 0.000 3.541 149 V HA 0.255 4.375 4.120 -0.000 0.000 0.267 149 V C 1.075 177.227 176.094 0.096 0.000 1.213 149 V CA -0.078 62.273 62.300 0.085 0.000 1.149 149 V CB -0.949 30.933 31.823 0.099 0.000 0.822 149 V HN 0.287 nan 8.190 nan 0.000 0.462 150 L N 2.946 124.230 121.223 0.102 0.000 2.426 150 L HA 0.364 4.704 4.340 -0.000 0.000 0.271 150 L C -1.599 175.357 176.870 0.144 0.000 1.169 150 L CA -1.522 53.407 54.840 0.150 0.000 0.836 150 L CB 0.501 42.635 42.059 0.125 0.000 1.112 150 L HN 0.175 nan 8.230 nan 0.000 0.465 151 P HA 0.090 nan 4.420 nan 0.000 0.274 151 P C 0.604 178.008 177.300 0.174 0.000 1.237 151 P CA -0.468 62.724 63.100 0.154 0.000 0.793 151 P CB 1.028 32.808 31.700 0.133 0.000 0.977 152 L N 0.827 122.130 121.223 0.133 0.000 2.450 152 L HA -0.141 4.199 4.340 -0.000 0.000 0.224 152 L C 1.804 178.852 176.870 0.298 0.000 1.149 152 L CA 0.991 55.930 54.840 0.165 0.000 0.816 152 L CB -0.949 41.196 42.059 0.143 0.000 0.932 152 L HN 0.495 nan 8.230 nan 0.000 0.449 153 N N 0.315 119.203 118.700 0.314 0.000 2.322 153 N HA -0.024 4.716 4.740 -0.000 0.000 0.194 153 N C 0.425 176.029 175.510 0.158 0.000 1.126 153 N CA -0.224 53.058 53.050 0.386 0.000 0.845 153 N CB -0.153 38.575 38.487 0.401 0.000 0.976 153 N HN 0.176 nan 8.380 nan 0.000 0.475 154 L N 1.244 122.517 121.223 0.083 0.000 2.453 154 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 154 L C -0.591 176.100 176.870 -0.299 0.000 1.182 154 L CA -0.423 54.253 54.840 -0.273 0.000 0.858 154 L CB -0.062 41.868 42.059 -0.215 0.000 1.120 154 L HN 0.046 nan 8.230 nan 0.000 0.474 155 Y N 3.751 123.853 120.300 -0.330 0.000 2.319 155 Y HA 0.393 4.943 4.550 -0.000 0.000 0.328 155 Y C 0.917 176.661 175.900 -0.259 0.000 1.133 155 Y CA 0.479 58.432 58.100 -0.246 0.000 1.265 155 Y CB 1.324 39.656 38.460 -0.215 0.000 1.218 155 Y HN 0.741 nan 8.280 nan 0.000 0.508 156 T N 3.655 118.184 114.554 -0.042 0.000 2.888 156 T HA 0.668 5.018 4.350 -0.000 0.000 0.288 156 T C -0.939 173.754 174.700 -0.011 0.000 1.063 156 T CA -0.833 61.231 62.100 -0.060 0.000 1.010 156 T CB 1.041 69.851 68.868 -0.097 0.000 1.214 156 T HN 0.660 nan 8.240 nan 0.000 0.533 157 R N 0.685 121.217 120.500 0.055 0.000 2.725 157 R HA 0.724 5.064 4.340 -0.000 0.000 0.277 157 R C -1.503 174.979 176.300 0.303 0.000 0.987 157 R CA -0.709 55.434 56.100 0.072 0.000 0.901 157 R CB 1.840 32.210 30.300 0.117 0.000 1.207 157 R HN 0.660 nan 8.270 nan 0.000 0.463 158 F N -0.736 119.323 119.950 0.180 0.000 2.693 158 F HA 0.571 5.098 4.527 -0.000 0.000 0.309 158 F C -1.751 174.304 175.800 0.424 0.000 1.129 158 F CA -1.290 56.878 58.000 0.281 0.000 0.948 158 F CB 0.873 40.043 39.000 0.283 0.000 1.315 158 F HN 0.154 nan 8.300 nan 0.000 0.447 159 F N 2.013 122.133 119.950 0.284 0.000 2.399 159 F HA 0.520 5.047 4.527 -0.000 0.000 0.334 159 F C -1.028 174.975 175.800 0.337 0.000 1.097 159 F CA -0.971 57.145 58.000 0.193 0.000 1.076 159 F CB 1.706 40.762 39.000 0.094 0.000 1.162 159 F HN 0.680 nan 8.300 nan 0.000 0.495 160 W N 3.826 125.188 121.300 0.103 0.000 2.756 160 W HA 0.499 5.159 4.660 -0.000 0.000 0.333 160 W C -1.369 175.137 176.519 -0.022 0.000 1.025 160 W CA -1.005 56.312 57.345 -0.046 0.000 1.246 160 W CB 1.642 31.100 29.460 -0.002 0.000 1.358 160 W HN 0.305 nan 8.180 nan 0.000 0.444 161 T N 5.339 119.764 114.554 -0.215 0.000 2.771 161 T HA 0.626 4.976 4.350 -0.000 0.000 0.281 161 T C -1.269 173.106 174.700 -0.542 0.000 0.982 161 T CA -0.424 61.498 62.100 -0.297 0.000 0.978 161 T CB 1.341 70.125 68.868 -0.140 0.000 0.930 161 T HN 0.338 nan 8.240 nan 0.000 0.447 162 V N 4.372 123.951 119.914 -0.558 0.000 2.969 162 V HA 0.596 4.716 4.120 -0.000 0.000 0.304 162 V C -1.360 174.567 176.094 -0.278 0.000 1.192 162 V CA -1.104 60.853 62.300 -0.572 0.000 0.962 162 V CB 2.369 33.476 31.823 -1.194 0.000 1.045 162 V HN 1.009 nan 8.190 nan 0.000 0.428 163 N N 5.118 123.707 118.700 -0.185 0.000 2.434 163 N HA 0.587 5.326 4.740 -0.000 0.000 0.266 163 N C 0.964 176.442 175.510 -0.052 0.000 1.223 163 N CA 0.114 53.119 53.050 -0.074 0.000 0.972 163 N CB 1.488 39.930 38.487 -0.074 0.000 1.207 163 N HN 0.832 nan 8.380 nan 0.000 0.525 164 A N 0.301 123.158 122.820 0.061 0.000 1.940 164 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 164 A C 2.202 179.715 177.584 -0.117 0.000 1.176 164 A CA 1.594 53.632 52.037 0.001 0.000 0.631 164 A CB -0.829 18.355 19.000 0.308 0.000 0.814 164 A HN 0.807 nan 8.150 nan 0.000 0.446 165 R N -0.640 119.869 120.500 0.015 0.000 2.073 165 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 165 R C 2.480 178.754 176.300 -0.044 0.000 1.134 165 R CA 1.807 57.916 56.100 0.015 0.000 0.952 165 R CB -0.417 29.942 30.300 0.099 0.000 0.850 165 R HN 0.476 nan 8.270 nan 0.000 0.433 166 S N 0.452 116.127 115.700 -0.042 0.000 2.383 166 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 166 S C 1.927 176.500 174.600 -0.045 0.000 1.026 166 S CA 1.009 59.207 58.200 -0.005 0.000 0.981 166 S CB -0.219 62.979 63.200 -0.003 0.000 0.818 166 S HN 0.443 nan 8.310 nan 0.000 0.472 167 L N 0.594 121.687 121.223 -0.217 0.000 2.046 167 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 167 L C 2.426 179.129 176.870 -0.278 0.000 1.077 167 L CA 1.537 56.181 54.840 -0.326 0.000 0.747 167 L CB -0.272 41.393 42.059 -0.656 0.000 0.896 167 L HN 0.404 nan 8.230 nan 0.000 0.432 168 M N -0.648 118.702 119.600 -0.418 0.000 2.175 168 M HA -0.211 4.269 4.480 -0.000 0.000 0.264 168 M C 1.952 178.197 176.300 -0.092 0.000 1.063 168 M CA 1.872 56.843 55.300 -0.549 0.000 1.119 168 M CB -0.575 31.550 32.600 -0.793 0.000 1.377 168 M HN 0.356 nan 8.290 nan 0.000 0.415 169 N N 0.741 119.455 118.700 0.023 0.000 2.142 169 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 169 N C 1.517 177.138 175.510 0.185 0.000 1.023 169 N CA 1.268 54.404 53.050 0.144 0.000 0.852 169 N CB -0.257 38.329 38.487 0.165 0.000 0.998 169 N HN 0.275 nan 8.380 nan 0.000 0.424 170 F N 0.909 120.846 119.950 -0.022 0.000 2.126 170 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 170 F C 1.777 177.517 175.800 -0.099 0.000 1.096 170 F CA 1.323 59.207 58.000 -0.194 0.000 1.255 170 F CB -0.234 38.581 39.000 -0.308 0.000 0.997 170 F HN 0.067 nan 8.300 nan 0.000 0.479 171 L N 0.075 121.350 121.223 0.088 0.000 2.093 171 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 171 L C 2.193 179.197 176.870 0.222 0.000 1.085 171 L CA 1.057 55.964 54.840 0.113 0.000 0.755 171 L CB -0.907 41.319 42.059 0.279 0.000 0.904 171 L HN 0.168 nan 8.230 nan 0.000 0.435 172 N N 0.251 119.135 118.700 0.307 0.000 2.205 172 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 172 N C 1.855 177.398 175.510 0.055 0.000 1.015 172 N CA 1.281 54.477 53.050 0.243 0.000 0.862 172 N CB -0.096 38.522 38.487 0.218 0.000 0.986 172 N HN 0.327 nan 8.380 nan 0.000 0.429 173 L N -0.109 121.114 121.223 -0.001 0.000 2.221 173 L HA 0.096 4.436 4.340 -0.000 0.000 0.202 173 L C 2.002 178.784 176.870 -0.146 0.000 1.074 173 L CA 0.511 55.321 54.840 -0.051 0.000 0.795 173 L CB -0.001 42.069 42.059 0.018 0.000 0.960 173 L HN -0.047 nan 8.230 nan 0.000 0.458 174 R N 0.579 120.875 120.500 -0.340 0.000 2.189 174 R HA 0.243 4.583 4.340 -0.000 0.000 0.203 174 R C 1.068 177.224 176.300 -0.240 0.000 1.012 174 R CA 0.643 56.494 56.100 -0.415 0.000 1.015 174 R CB -0.432 29.306 30.300 -0.937 0.000 0.938 174 R HN 0.117 nan 8.270 nan 0.000 0.472 175 A N 2.135 124.875 122.820 -0.134 0.000 3.091 175 A HA 0.237 4.557 4.320 -0.000 0.000 0.264 175 A C -0.949 176.692 177.584 0.096 0.000 1.673 175 A CA -0.134 51.914 52.037 0.019 0.000 1.362 175 A CB -0.615 18.457 19.000 0.120 0.000 1.137 175 A HN 0.118 nan 8.150 nan 0.000 0.617 176 D N -0.863 119.542 120.400 0.007 0.000 2.753 176 D HA 0.324 4.964 4.640 -0.000 0.000 0.224 176 D C 1.182 177.487 176.300 0.009 0.000 1.213 176 D CA 0.230 54.214 54.000 -0.027 0.000 0.833 176 D CB 1.516 42.254 40.800 -0.103 0.000 1.607 176 D HN 0.105 nan 8.370 nan 0.000 0.463 177 S N 1.212 116.919 115.700 0.013 0.000 2.469 177 S HA -0.191 4.279 4.470 -0.000 0.000 0.238 177 S C 1.239 175.977 174.600 0.230 0.000 0.998 177 S CA 0.942 59.212 58.200 0.116 0.000 0.957 177 S CB -0.516 62.755 63.200 0.119 0.000 0.764 177 S HN 0.642 nan 8.310 nan 0.000 0.514 178 H N 1.051 120.134 119.070 0.023 0.000 2.548 178 H HA 0.433 4.989 4.556 -0.000 0.000 0.268 178 H C 1.195 176.541 175.328 0.029 0.000 0.975 178 H CA -0.089 55.973 56.048 0.023 0.000 1.195 178 H CB 0.076 29.839 29.762 0.001 0.000 1.397 178 H HN 0.549 nan 8.280 nan 0.000 0.572 179 A N 1.200 124.104 122.820 0.140 0.000 2.286 179 A HA 0.129 4.449 4.320 -0.000 0.000 0.286 179 A C 0.227 177.880 177.584 0.115 0.000 1.097 179 A CA -0.503 51.581 52.037 0.080 0.000 0.821 179 A CB 0.584 19.584 19.000 0.000 0.000 1.076 179 A HN 0.351 nan 8.150 nan 0.000 0.490 180 Q N 0.202 120.075 119.800 0.121 0.000 2.361 180 Q HA -0.032 4.308 4.340 -0.000 0.000 0.276 180 Q C 0.589 176.724 176.000 0.226 0.000 1.022 180 Q CA 0.040 55.959 55.803 0.193 0.000 0.898 180 Q CB 0.316 29.180 28.738 0.210 0.000 1.246 180 Q HN 0.830 nan 8.270 nan 0.000 0.410 181 W N 4.133 125.509 121.300 0.127 0.000 2.305 181 W HA -0.287 4.373 4.660 -0.000 0.000 0.308 181 W C 1.235 177.830 176.519 0.127 0.000 1.226 181 W CA 2.120 59.538 57.345 0.122 0.000 1.253 181 W CB 0.176 29.720 29.460 0.139 0.000 1.146 181 W HN 0.825 nan 8.180 nan 0.000 0.507 182 E N 0.019 120.365 120.200 0.243 0.000 2.085 182 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 182 E C 2.180 178.764 176.600 -0.028 0.000 0.994 182 E CA 1.949 58.365 56.400 0.027 0.000 0.801 182 E CB -0.747 29.123 29.700 0.284 0.000 0.743 182 E HN 0.438 nan 8.360 nan 0.000 0.453 183 I N 0.349 120.935 120.570 0.026 0.000 2.617 183 I HA -0.259 3.911 4.170 -0.000 0.000 0.256 183 I C 1.848 177.904 176.117 -0.102 0.000 1.167 183 I CA 0.828 62.121 61.300 -0.013 0.000 1.469 183 I CB 0.064 38.027 38.000 -0.062 0.000 1.098 183 I HN 0.153 nan 8.210 nan 0.000 0.436 184 Q N 0.043 119.751 119.800 -0.154 0.000 2.084 184 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 184 Q C 2.150 177.998 176.000 -0.253 0.000 0.978 184 Q CA 1.386 57.077 55.803 -0.188 0.000 0.844 184 Q CB -0.092 28.543 28.738 -0.172 0.000 0.898 184 Q HN 0.514 nan 8.270 nan 0.000 0.426 185 Q N -0.361 119.179 119.800 -0.433 0.000 2.096 185 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 185 Q C 1.831 177.633 176.000 -0.330 0.000 0.982 185 Q CA 1.553 57.066 55.803 -0.483 0.000 0.850 185 Q CB -0.359 27.920 28.738 -0.766 0.000 0.901 185 Q HN 0.538 nan 8.270 nan 0.000 0.422 186 Y N 0.399 120.576 120.300 -0.205 0.000 2.242 186 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 186 Y C 2.428 178.257 175.900 -0.118 0.000 1.137 186 Y CA 1.053 59.097 58.100 -0.093 0.000 1.181 186 Y CB -0.391 38.080 38.460 0.017 0.000 0.989 186 Y HN 0.135 nan 8.280 nan 0.000 0.527 187 A N -0.099 122.701 122.820 -0.033 0.000 1.972 187 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 187 A C 2.163 179.745 177.584 -0.004 0.000 1.169 187 A CA 1.370 53.389 52.037 -0.030 0.000 0.635 187 A CB -0.989 17.896 19.000 -0.193 0.000 0.810 187 A HN 0.490 nan 8.150 nan 0.000 0.446 188 L N -1.025 120.167 121.223 -0.052 0.000 2.093 188 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 188 L C 3.047 179.894 176.870 -0.039 0.000 1.085 188 L CA 0.926 55.742 54.840 -0.040 0.000 0.755 188 L CB -0.463 41.553 42.059 -0.072 0.000 0.904 188 L HN 0.445 nan 8.230 nan 0.000 0.435 189 A N 0.115 122.902 122.820 -0.055 0.000 1.898 189 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 189 A C 2.158 179.734 177.584 -0.013 0.000 1.181 189 A CA 1.085 53.100 52.037 -0.037 0.000 0.620 189 A CB -0.365 18.606 19.000 -0.049 0.000 0.819 189 A HN 0.230 nan 8.150 nan 0.000 0.442 190 I N 0.098 120.650 120.570 -0.029 0.000 2.226 190 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 190 I C 2.939 179.041 176.117 -0.026 0.000 1.100 190 I CA 1.469 62.698 61.300 -0.119 0.000 1.374 190 I CB -1.570 36.340 38.000 -0.151 0.000 1.057 190 I HN 0.364 nan 8.210 nan 0.000 0.413 191 A N 0.842 123.681 122.820 0.032 0.000 1.902 191 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 191 A C 2.436 179.926 177.584 -0.156 0.000 1.181 191 A CA 1.999 54.084 52.037 0.079 0.000 0.623 191 A CB -0.603 18.496 19.000 0.165 0.000 0.818 191 A HN 0.323 nan 8.150 nan 0.000 0.443 192 R N 0.289 120.716 120.500 -0.121 0.000 2.091 192 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 192 R C 1.705 177.931 176.300 -0.123 0.000 1.136 192 R CA 2.049 58.054 56.100 -0.159 0.000 0.959 192 R CB -0.718 29.537 30.300 -0.074 0.000 0.856 192 R HN 0.561 nan 8.270 nan 0.000 0.437 193 I N -0.270 120.295 120.570 -0.008 0.000 2.353 193 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 193 I C 1.904 178.078 176.117 0.094 0.000 1.119 193 I CA 0.723 62.073 61.300 0.083 0.000 1.417 193 I CB -0.364 37.783 38.000 0.245 0.000 1.078 193 I HN 0.142 nan 8.210 nan 0.000 0.421 194 F N 2.348 122.187 119.950 -0.186 0.000 2.102 194 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 194 F C 2.494 178.204 175.800 -0.150 0.000 1.105 194 F CA 1.777 59.648 58.000 -0.215 0.000 1.239 194 F CB -0.537 38.325 39.000 -0.230 0.000 0.991 194 F HN -0.105 nan 8.300 nan 0.000 0.474 195 K N 0.047 120.103 120.400 -0.573 0.000 2.063 195 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 195 K C 2.144 178.572 176.600 -0.287 0.000 1.048 195 K CA 1.867 57.701 56.287 -0.755 0.000 0.928 195 K CB -0.332 31.515 32.500 -1.089 0.000 0.713 195 K HN 0.233 nan 8.250 nan 0.000 0.442 196 E N 0.773 120.871 120.200 -0.170 0.000 2.077 196 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 196 E C 1.573 178.161 176.600 -0.021 0.000 0.989 196 E CA 1.568 57.928 56.400 -0.066 0.000 0.800 196 E CB 0.175 29.861 29.700 -0.024 0.000 0.746 196 E HN 0.142 nan 8.360 nan 0.000 0.452 197 K N -1.104 119.330 120.400 0.057 0.000 2.262 197 K HA 0.138 4.458 4.320 -0.000 0.000 0.200 197 K C 0.262 176.889 176.600 0.044 0.000 1.049 197 K CA 0.414 56.758 56.287 0.096 0.000 0.979 197 K CB 0.294 32.968 32.500 0.289 0.000 0.773 197 K HN 0.099 nan 8.250 nan 0.000 0.474 198 C N 2.009 121.317 119.300 0.013 0.000 3.495 198 C HA 0.284 4.744 4.460 -0.000 0.000 0.201 198 C C -1.785 173.146 174.990 -0.098 0.000 1.408 198 C CA -1.271 57.722 59.018 -0.041 0.000 1.367 198 C CB 0.808 28.590 27.740 0.069 0.000 1.845 198 C HN 0.146 nan 8.230 nan 0.000 0.500 199 P HA -0.136 nan 4.420 nan 0.000 0.214 199 P C 1.383 178.859 177.300 0.294 0.000 1.163 199 P CA 1.765 64.922 63.100 0.096 0.000 0.889 199 P CB 0.070 31.827 31.700 0.095 0.000 0.790 200 W N -0.424 120.911 121.300 0.058 0.000 2.355 200 W HA -0.074 4.586 4.660 -0.000 0.000 0.309 200 W C 2.479 179.056 176.519 0.096 0.000 1.206 200 W CA 1.374 58.772 57.345 0.088 0.000 1.284 200 W CB -2.379 27.147 29.460 0.110 0.000 1.145 200 W HN -0.039 nan 8.180 nan 0.000 0.502 201 T N 0.493 115.246 114.554 0.333 0.000 2.746 201 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 201 T C 1.611 176.348 174.700 0.061 0.000 1.039 201 T CA 1.527 63.749 62.100 0.203 0.000 1.142 201 T CB -0.757 68.250 68.868 0.232 0.000 0.866 201 T HN 0.004 nan 8.240 nan 0.000 0.444 202 F N 1.827 121.628 119.950 -0.249 0.000 2.102 202 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 202 F C 2.443 178.261 175.800 0.030 0.000 1.105 202 F CA 1.588 59.440 58.000 -0.248 0.000 1.239 202 F CB -0.261 38.466 39.000 -0.455 0.000 0.991 202 F HN 0.159 nan 8.300 nan 0.000 0.474 203 E N 0.021 120.264 120.200 0.072 0.000 2.077 203 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 203 E C 2.261 178.840 176.600 -0.035 0.000 0.989 203 E CA 1.103 57.503 56.400 0.001 0.000 0.800 203 E CB -0.335 29.430 29.700 0.108 0.000 0.746 203 E HN 0.450 nan 8.360 nan 0.000 0.452 204 A N 0.550 123.419 122.820 0.082 0.000 1.933 204 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 204 A C 1.975 179.651 177.584 0.153 0.000 1.175 204 A CA 1.245 53.388 52.037 0.178 0.000 0.628 204 A CB -0.830 18.296 19.000 0.211 0.000 0.814 204 A HN 0.517 nan 8.150 nan 0.000 0.444 205 F N 0.810 120.695 119.950 -0.109 0.000 2.075 205 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 205 F C 1.876 177.579 175.800 -0.163 0.000 1.113 205 F CA 1.659 59.581 58.000 -0.131 0.000 1.218 205 F CB -0.480 38.428 39.000 -0.153 0.000 0.984 205 F HN 0.135 nan 8.300 nan 0.000 0.472 206 L N -0.029 120.890 121.223 -0.506 0.000 2.131 206 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 206 L C 2.446 179.094 176.870 -0.369 0.000 1.092 206 L CA 1.540 56.045 54.840 -0.558 0.000 0.759 206 L CB -0.658 41.071 42.059 -0.549 0.000 0.903 206 L HN 0.166 nan 8.230 nan 0.000 0.435 207 K N -0.921 119.262 120.400 -0.361 0.000 2.076 207 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 207 K C 1.415 177.580 176.600 -0.726 0.000 1.051 207 K CA 1.338 57.276 56.287 -0.582 0.000 0.949 207 K CB 0.109 32.135 32.500 -0.789 0.000 0.726 207 K HN 0.268 nan 8.250 nan 0.000 0.443 208 Y N -2.190 118.024 120.300 -0.143 0.000 2.432 208 Y HA 0.332 4.882 4.550 -0.000 0.000 0.252 208 Y C 1.441 177.267 175.900 -0.124 0.000 1.097 208 Y CA -0.075 57.949 58.100 -0.127 0.000 1.250 208 Y CB 0.814 39.204 38.460 -0.117 0.000 1.245 208 Y HN -0.022 nan 8.280 nan 0.000 0.522 209 A N -1.462 121.345 122.820 -0.022 0.000 2.141 209 A HA 0.113 4.433 4.320 -0.000 0.000 0.201 209 A C -0.180 177.293 177.584 -0.185 0.000 1.344 209 A CA -0.184 51.844 52.037 -0.013 0.000 0.971 209 A CB -0.445 18.676 19.000 0.202 0.000 1.035 209 A HN 0.219 nan 8.150 nan 0.000 0.480 210 Y N 2.632 122.441 120.300 -0.818 0.000 2.729 210 Y HA 0.153 4.703 4.550 -0.000 0.000 0.331 210 Y C 0.874 176.538 175.900 -0.395 0.000 1.208 210 Y CA 0.446 57.977 58.100 -0.948 0.000 1.521 210 Y CB 0.496 38.214 38.460 -1.237 0.000 1.233 210 Y HN 0.182 nan 8.280 nan 0.000 0.539 211 K N 4.253 124.282 120.400 -0.619 0.000 2.353 211 K HA 0.214 4.534 4.320 -0.000 0.000 0.195 211 K C 1.169 177.313 176.600 -0.760 0.000 1.031 211 K CA 0.341 56.301 56.287 -0.544 0.000 1.079 211 K CB 0.490 32.840 32.500 -0.250 0.000 0.857 211 K HN 0.836 nan 8.250 nan 0.000 0.535 212 G N 1.606 109.578 108.800 -1.380 0.000 2.485 212 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.260 212 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.260 212 G C 0.222 174.662 174.900 -0.767 0.000 1.459 212 G CA 0.191 44.742 45.100 -0.915 0.000 1.060 212 G HN 0.248 nan 8.290 nan 0.000 0.546 213 D N -2.395 117.881 120.400 -0.208 0.000 2.186 213 D HA -0.086 4.554 4.640 -0.000 0.000 0.316 213 D C 2.157 178.534 176.300 0.127 0.000 1.071 213 D CA 0.419 54.393 54.000 -0.044 0.000 0.869 213 D CB -0.423 40.318 40.800 -0.098 0.000 1.623 213 D HN 0.506 nan 8.370 nan 0.000 0.531 214 I N -0.335 120.331 120.570 0.159 0.000 2.614 214 I HA 0.104 4.274 4.170 -0.000 0.000 0.258 214 I C 0.911 177.103 176.117 0.124 0.000 1.189 214 I CA 0.123 61.499 61.300 0.126 0.000 1.462 214 I CB -0.215 37.842 38.000 0.094 0.000 1.092 214 I HN -0.155 nan 8.210 nan 0.000 0.442 215 L N 0.000 121.320 121.223 0.162 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 215 L CB 0.000 41.806 42.059 -0.421 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502