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 1o24_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHMKIDILDK GFVELVDVMG NDLSAVRAAR VSFDMGXXXX ERDRHLIEYL DATA SEQUENCE MKHGHETPFE HIVFTFHVKA PIFVARQWFR HRIASYNELS XXXXXLSYEF 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 0.000 175.341 175.328 0.022 0.000 0.993 -1 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 -1 H CB 0.000 29.771 29.762 0.015 0.000 1.292 0 H N -0.009 119.119 119.070 0.097 0.000 1.453 0 H HA -0.227 4.329 4.556 -0.000 0.000 0.091 0 H C 0.182 175.524 175.328 0.022 0.000 2.422 0 H CA 1.179 57.253 56.048 0.042 0.000 1.900 0 H CB -0.137 29.642 29.762 0.029 0.000 2.256 0 H HN 0.783 nan 8.280 nan 0.000 0.961 1 M N 0.895 120.629 119.600 0.223 0.000 2.245 1 M HA 0.018 4.498 4.480 -0.000 0.000 0.335 1 M C 0.699 177.047 176.300 0.081 0.000 1.155 1 M CA 1.305 56.675 55.300 0.115 0.000 1.055 1 M CB 0.197 32.864 32.600 0.111 0.000 1.670 1 M HN 0.299 nan 8.290 nan 0.000 0.447 2 K N 3.773 124.189 120.400 0.027 0.000 2.553 2 K HA 0.609 4.929 4.320 -0.000 0.000 0.250 2 K C -1.986 174.611 176.600 -0.004 0.000 0.953 2 K CA -0.453 55.823 56.287 -0.017 0.000 0.800 2 K CB 1.471 33.890 32.500 -0.135 0.000 1.243 2 K HN 0.688 nan 8.250 nan 0.000 0.435 3 I N 3.129 123.717 120.570 0.030 0.000 2.418 3 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 3 I C -0.895 175.242 176.117 0.033 0.000 1.008 3 I CA -0.916 60.395 61.300 0.018 0.000 1.104 3 I CB 2.030 40.036 38.000 0.010 0.000 1.264 3 I HN 0.614 nan 8.210 nan 0.000 0.438 4 D N 6.892 127.302 120.400 0.015 0.000 2.350 4 D HA 0.419 5.059 4.640 -0.000 0.000 0.249 4 D C -0.471 175.801 176.300 -0.047 0.000 1.119 4 D CA 0.112 54.132 54.000 0.033 0.000 0.886 4 D CB 1.168 41.987 40.800 0.032 0.000 1.195 4 D HN 0.154 nan 8.370 nan 0.000 0.437 5 I N 3.202 123.710 120.570 -0.104 0.000 2.689 5 I HA 0.395 4.564 4.170 -0.000 0.000 0.299 5 I C 0.677 176.724 176.117 -0.117 0.000 1.059 5 I CA -0.758 60.368 61.300 -0.289 0.000 1.055 5 I CB 0.998 38.466 38.000 -0.887 0.000 1.243 5 I HN 0.548 nan 8.210 nan 0.000 0.425 6 L N 2.737 123.930 121.223 -0.049 0.000 7.603 6 L HA -0.333 4.007 4.340 -0.000 0.000 0.092 6 L C 1.232 178.250 176.870 0.246 0.000 1.252 6 L CA 1.222 56.169 54.840 0.179 0.000 1.482 6 L CB -0.852 41.293 42.059 0.143 0.000 2.830 6 L HN 0.811 nan 8.230 nan 0.000 1.159 7 D N -0.533 120.096 120.400 0.383 0.000 2.213 7 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 7 D C 1.198 177.590 176.300 0.153 0.000 0.961 7 D CA 1.882 56.046 54.000 0.274 0.000 0.853 7 D CB -0.004 40.984 40.800 0.314 0.000 0.967 7 D HN 0.669 nan 8.370 nan 0.000 0.496 8 K N -0.358 120.099 120.400 0.095 0.000 2.520 8 K HA 0.338 4.658 4.320 -0.000 0.000 0.206 8 K C 0.804 177.160 176.600 -0.406 0.000 1.122 8 K CA -0.102 56.059 56.287 -0.209 0.000 1.045 8 K CB 2.073 34.324 32.500 -0.416 0.000 0.932 8 K HN 0.089 nan 8.250 nan 0.000 0.571 9 G N 1.218 109.935 108.800 -0.138 0.000 2.557 9 G HA2 0.632 4.592 3.960 -0.000 0.000 0.292 9 G HA3 0.632 4.592 3.960 -0.000 0.000 0.292 9 G C -0.468 174.435 174.900 0.005 0.000 1.237 9 G CA -0.477 44.580 45.100 -0.072 0.000 0.978 9 G HN 0.195 nan 8.290 nan 0.000 0.498 10 F N -3.190 116.763 119.950 0.006 0.000 2.770 10 F HA 0.608 5.135 4.527 -0.000 0.000 0.313 10 F C -1.580 174.209 175.800 -0.018 0.000 1.154 10 F CA -1.429 56.533 58.000 -0.063 0.000 0.923 10 F CB 1.516 40.450 39.000 -0.111 0.000 1.301 10 F HN 0.449 nan 8.300 nan 0.000 0.449 11 V N 1.420 121.560 119.914 0.376 0.000 2.482 11 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 11 V C -1.023 175.243 176.094 0.287 0.000 1.026 11 V CA -0.432 62.042 62.300 0.291 0.000 0.856 11 V CB 1.512 33.460 31.823 0.208 0.000 1.001 11 V HN 0.841 nan 8.190 nan 0.000 0.424 12 E N 3.914 124.290 120.200 0.293 0.000 2.187 12 E HA 0.549 4.898 4.350 -0.000 0.000 0.268 12 E C -1.343 175.398 176.600 0.234 0.000 0.896 12 E CA -0.949 55.564 56.400 0.187 0.000 0.766 12 E CB 2.043 31.784 29.700 0.068 0.000 1.142 12 E HN 0.580 nan 8.360 nan 0.000 0.408 13 L N 5.889 127.219 121.223 0.180 0.000 2.315 13 L HA 0.158 4.498 4.340 -0.000 0.000 0.283 13 L C -0.021 176.834 176.870 -0.025 0.000 1.089 13 L CA 0.288 55.138 54.840 0.015 0.000 0.833 13 L CB 1.236 43.282 42.059 -0.022 0.000 1.170 13 L HN 0.641 nan 8.230 nan 0.000 0.442 14 V N 3.263 123.054 119.914 -0.205 0.000 2.426 14 V HA 0.198 4.318 4.120 -0.000 0.000 0.242 14 V C 0.475 176.402 176.094 -0.278 0.000 1.036 14 V CA 1.003 63.121 62.300 -0.305 0.000 1.044 14 V CB -0.305 31.243 31.823 -0.459 0.000 0.688 14 V HN 0.877 nan 8.190 nan 0.000 0.462 15 D N -2.188 118.013 120.400 -0.331 0.000 2.622 15 D HA 0.507 5.147 4.640 -0.000 0.000 0.255 15 D C -1.759 174.291 176.300 -0.417 0.000 1.246 15 D CA -0.072 53.735 54.000 -0.321 0.000 0.795 15 D CB 2.755 43.418 40.800 -0.228 0.000 1.369 15 D HN -0.111 nan 8.370 nan 0.000 0.425 16 V N 1.722 121.380 119.914 -0.426 0.000 2.777 16 V HA 0.424 4.543 4.120 -0.000 0.000 0.306 16 V C -0.412 175.425 176.094 -0.428 0.000 1.112 16 V CA -0.721 61.233 62.300 -0.576 0.000 0.917 16 V CB 1.915 33.330 31.823 -0.679 0.000 1.018 16 V HN 0.614 nan 8.190 nan 0.000 0.426 17 M N 4.139 123.486 119.600 -0.422 0.000 2.101 17 M HA 0.681 5.161 4.480 -0.000 0.000 0.340 17 M C 0.522 176.670 176.300 -0.253 0.000 1.057 17 M CA 0.908 56.047 55.300 -0.269 0.000 0.984 17 M CB 0.881 33.361 32.600 -0.199 0.000 1.560 17 M HN 1.232 nan 8.290 nan 0.000 0.435 18 G N 3.868 112.558 108.800 -0.184 0.000 2.681 18 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 18 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 18 G C -1.327 173.483 174.900 -0.150 0.000 1.353 18 G CA -0.089 44.934 45.100 -0.129 0.000 0.872 18 G HN 1.239 nan 8.290 nan 0.000 0.557 19 N N -2.500 116.150 118.700 -0.084 0.000 3.449 19 N HA 0.384 5.124 4.740 -0.000 0.000 0.312 19 N C 0.407 175.915 175.510 -0.004 0.000 1.557 19 N CA 0.305 53.313 53.050 -0.071 0.000 0.864 19 N CB -0.110 38.305 38.487 -0.120 0.000 1.799 19 N HN 0.347 nan 8.380 nan 0.000 0.554 20 D N 0.009 120.390 120.400 -0.032 0.000 2.158 20 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 20 D C 1.612 177.954 176.300 0.071 0.000 0.995 20 D CA 1.308 55.342 54.000 0.056 0.000 0.846 20 D CB -0.130 40.622 40.800 -0.081 0.000 0.941 20 D HN 0.436 nan 8.370 nan 0.000 0.456 21 L N 0.788 121.998 121.223 -0.022 0.000 2.265 21 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 21 L C 2.451 179.343 176.870 0.036 0.000 1.117 21 L CA 0.547 55.401 54.840 0.023 0.000 0.782 21 L CB -0.317 41.730 42.059 -0.019 0.000 0.914 21 L HN -0.080 nan 8.230 nan 0.000 0.441 22 S N 0.184 115.902 115.700 0.029 0.000 2.399 22 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 22 S C 2.235 176.848 174.600 0.021 0.000 1.022 22 S CA 1.162 59.382 58.200 0.032 0.000 0.983 22 S CB -0.165 63.055 63.200 0.033 0.000 0.803 22 S HN 0.525 nan 8.310 nan 0.000 0.480 23 A N 1.122 123.955 122.820 0.022 0.000 1.897 23 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 23 A C 2.320 179.849 177.584 -0.093 0.000 1.181 23 A CA 1.165 53.143 52.037 -0.098 0.000 0.620 23 A CB -0.831 18.023 19.000 -0.244 0.000 0.821 23 A HN 0.322 nan 8.150 nan 0.000 0.443 24 V N 0.391 120.306 119.914 0.002 0.000 2.255 24 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 24 V C 2.679 178.774 176.094 0.002 0.000 1.051 24 V CA 2.338 64.658 62.300 0.033 0.000 1.018 24 V CB -0.855 31.030 31.823 0.102 0.000 0.641 24 V HN 0.525 nan 8.190 nan 0.000 0.445 25 R N 0.064 120.566 120.500 0.004 0.000 2.083 25 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 25 R C 2.445 178.711 176.300 -0.058 0.000 1.137 25 R CA 1.627 57.727 56.100 -0.001 0.000 0.951 25 R CB -0.731 29.595 30.300 0.044 0.000 0.851 25 R HN 0.547 nan 8.270 nan 0.000 0.434 26 A N 1.356 124.099 122.820 -0.128 0.000 1.902 26 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 26 A C 2.417 179.912 177.584 -0.147 0.000 1.181 26 A CA 1.695 53.578 52.037 -0.257 0.000 0.623 26 A CB -0.634 18.083 19.000 -0.472 0.000 0.818 26 A HN 0.412 nan 8.150 nan 0.000 0.443 27 A N -0.268 122.497 122.820 -0.092 0.000 1.908 27 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 27 A C 2.216 179.784 177.584 -0.026 0.000 1.181 27 A CA 1.633 53.644 52.037 -0.043 0.000 0.627 27 A CB -0.392 18.597 19.000 -0.017 0.000 0.818 27 A HN 0.550 nan 8.150 nan 0.000 0.445 28 R N -1.493 118.991 120.500 -0.027 0.000 2.276 28 R HA 0.228 4.568 4.340 -0.000 0.000 0.196 28 R C -0.058 176.227 176.300 -0.026 0.000 0.961 28 R CA 0.457 56.545 56.100 -0.019 0.000 1.024 28 R CB 0.124 30.417 30.300 -0.011 0.000 0.940 28 R HN 0.227 nan 8.270 nan 0.000 0.480 29 V N 1.226 121.114 119.914 -0.044 0.000 6.078 29 V HA -0.245 3.875 4.120 -0.000 0.000 0.301 29 V C -0.601 175.483 176.094 -0.016 0.000 0.571 29 V CA 1.197 63.468 62.300 -0.049 0.000 0.625 29 V CB -1.792 30.006 31.823 -0.041 0.000 0.271 29 V HN 0.345 nan 8.190 nan 0.000 0.788 30 S N -0.689 115.015 115.700 0.007 0.000 2.548 30 S HA 0.723 5.193 4.470 -0.000 0.000 0.278 30 S C -0.337 174.334 174.600 0.119 0.000 1.150 30 S CA -0.184 58.044 58.200 0.047 0.000 0.907 30 S CB 1.570 64.781 63.200 0.019 0.000 1.108 30 S HN 0.424 nan 8.310 nan 0.000 0.459 31 F N 3.575 123.500 119.950 -0.041 0.000 2.437 31 F HA 0.183 4.710 4.527 -0.000 0.000 0.288 31 F C 2.017 177.801 175.800 -0.027 0.000 1.085 31 F CA 1.511 59.489 58.000 -0.037 0.000 1.430 31 F CB 0.027 39.005 39.000 -0.036 0.000 1.120 31 F HN 0.762 nan 8.300 nan 0.000 0.556 32 D N -0.075 120.314 120.400 -0.017 0.000 2.162 32 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 32 D C 1.409 177.655 176.300 -0.090 0.000 0.964 32 D CA 1.162 55.098 54.000 -0.106 0.000 0.847 32 D CB -0.515 40.270 40.800 -0.025 0.000 0.988 32 D HN 0.335 nan 8.370 nan 0.000 0.480 33 M N 1.298 120.873 119.600 -0.041 0.000 2.869 33 M HA 0.331 4.811 4.480 -0.000 0.000 0.338 33 M C 0.714 176.998 176.300 -0.026 0.000 1.227 33 M CA -0.435 54.844 55.300 -0.035 0.000 0.946 33 M CB 1.576 34.164 32.600 -0.020 0.000 1.299 33 M HN -0.055 nan 8.290 nan 0.000 0.518 40 R N 0.836 121.326 120.500 -0.017 0.000 2.193 40 R HA 0.026 4.366 4.340 -0.000 0.000 0.213 40 R C 0.741 177.067 176.300 0.043 0.000 1.055 40 R CA 0.639 56.727 56.100 -0.020 0.000 0.995 40 R CB 0.208 30.477 30.300 -0.051 0.000 0.893 40 R HN 0.411 nan 8.270 nan 0.000 0.459 41 D N 0.558 120.996 120.400 0.063 0.000 2.123 41 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 41 D C 1.868 178.248 176.300 0.133 0.000 0.976 41 D CA 0.887 54.976 54.000 0.147 0.000 0.831 41 D CB -0.123 40.843 40.800 0.276 0.000 0.974 41 D HN 0.135 nan 8.370 nan 0.000 0.469 42 R N -0.045 120.368 120.500 -0.146 0.000 2.148 42 R HA -0.142 4.197 4.340 -0.000 0.000 0.227 42 R C 2.307 178.566 176.300 -0.069 0.000 1.103 42 R CA 0.958 56.839 56.100 -0.365 0.000 0.983 42 R CB -0.111 29.558 30.300 -1.053 0.000 0.874 42 R HN 0.234 nan 8.270 nan 0.000 0.451 43 H N 0.472 119.489 119.070 -0.088 0.000 2.395 43 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 43 H C 1.864 177.234 175.328 0.070 0.000 1.070 43 H CA 1.396 57.437 56.048 -0.011 0.000 1.356 43 H CB 0.038 29.785 29.762 -0.025 0.000 1.401 43 H HN 0.270 nan 8.280 nan 0.000 0.524 44 L N 0.362 121.741 121.223 0.260 0.000 2.056 44 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 44 L C 2.341 179.376 176.870 0.276 0.000 1.078 44 L CA 0.763 55.750 54.840 0.245 0.000 0.749 44 L CB -0.256 41.900 42.059 0.162 0.000 0.901 44 L HN 0.199 nan 8.230 nan 0.000 0.433 45 I N 0.297 121.029 120.570 0.269 0.000 2.163 45 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 45 I C 2.449 178.755 176.117 0.315 0.000 1.085 45 I CA 1.581 63.106 61.300 0.374 0.000 1.347 45 I CB -1.142 37.120 38.000 0.438 0.000 1.044 45 I HN 0.385 nan 8.210 nan 0.000 0.408 46 E N -0.298 119.997 120.200 0.158 0.000 2.077 46 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 46 E C 2.222 178.716 176.600 -0.177 0.000 0.989 46 E CA 1.266 57.678 56.400 0.018 0.000 0.800 46 E CB -0.371 29.309 29.700 -0.034 0.000 0.746 46 E HN 0.508 nan 8.360 nan 0.000 0.452 47 Y N 1.741 121.929 120.300 -0.186 0.000 2.128 47 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 47 Y C 2.035 177.867 175.900 -0.114 0.000 1.154 47 Y CA 1.538 59.538 58.100 -0.167 0.000 1.149 47 Y CB -0.220 38.280 38.460 0.067 0.000 0.976 47 Y HN -0.063 nan 8.280 nan 0.000 0.505 48 L N -0.825 120.545 121.223 0.246 0.000 2.012 48 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 48 L C 2.534 179.473 176.870 0.114 0.000 1.073 48 L CA 1.759 56.751 54.840 0.253 0.000 0.748 48 L CB -0.565 41.758 42.059 0.439 0.000 0.891 48 L HN 0.362 nan 8.230 nan 0.000 0.431 49 M N 0.051 119.727 119.600 0.127 0.000 2.086 49 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 49 M C 2.191 178.371 176.300 -0.199 0.000 1.067 49 M CA 1.842 57.164 55.300 0.036 0.000 1.116 49 M CB -0.233 32.424 32.600 0.095 0.000 1.348 49 M HN -0.034 nan 8.290 nan 0.000 0.407 50 K N -1.115 118.940 120.400 -0.575 0.000 2.063 50 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 50 K C 1.615 177.828 176.600 -0.645 0.000 1.048 50 K CA 1.368 57.166 56.287 -0.816 0.000 0.928 50 K CB -0.489 31.241 32.500 -1.283 0.000 0.713 50 K HN 0.499 nan 8.250 nan 0.000 0.442 51 H N -0.835 117.926 119.070 -0.514 0.000 2.539 51 H HA 0.125 4.681 4.556 -0.000 0.000 0.267 51 H C 1.061 176.182 175.328 -0.346 0.000 0.982 51 H CA 0.791 56.517 56.048 -0.537 0.000 1.146 51 H CB 0.526 29.704 29.762 -0.972 0.000 1.382 51 H HN 0.485 nan 8.280 nan 0.000 0.577 52 G N 1.268 110.006 108.800 -0.104 0.000 2.176 52 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 52 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 52 G C -0.215 174.827 174.900 0.236 0.000 1.024 52 G CA -0.103 45.042 45.100 0.075 0.000 0.755 52 G HN 0.644 nan 8.290 nan 0.000 0.507 53 H N 0.499 119.676 119.070 0.178 0.000 2.923 53 H HA 0.285 4.841 4.556 -0.000 0.000 0.251 53 H C 1.304 176.808 175.328 0.294 0.000 1.741 53 H CA -0.078 56.089 56.048 0.197 0.000 1.387 53 H CB 0.378 30.257 29.762 0.194 0.000 1.740 53 H HN 0.559 nan 8.280 nan 0.000 0.544 54 E N 0.855 121.292 120.200 0.396 0.000 2.371 54 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 54 E C 1.956 178.779 176.600 0.372 0.000 1.012 54 E CA 0.974 57.652 56.400 0.464 0.000 0.860 54 E CB 0.256 30.137 29.700 0.301 0.000 0.811 54 E HN 0.655 nan 8.360 nan 0.000 0.502 55 T N -0.174 114.518 114.554 0.230 0.000 2.759 55 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 55 T C -0.950 173.843 174.700 0.155 0.000 1.042 55 T CA 0.738 62.932 62.100 0.157 0.000 1.140 55 T CB -1.363 67.576 68.868 0.119 0.000 0.864 55 T HN 0.034 nan 8.240 nan 0.000 0.455 56 P HA 0.056 nan 4.420 nan 0.000 0.218 56 P C 0.889 178.153 177.300 -0.060 0.000 1.149 56 P CA 0.747 63.832 63.100 -0.026 0.000 0.817 56 P CB -0.365 31.159 31.700 -0.292 0.000 0.785 57 F N -0.175 119.890 119.950 0.192 0.000 2.699 57 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 57 F C 1.880 177.720 175.800 0.067 0.000 1.154 57 F CA 0.758 58.849 58.000 0.152 0.000 1.457 57 F CB -0.793 38.297 39.000 0.149 0.000 1.106 57 F HN -0.005 nan 8.300 nan 0.000 0.585 58 E N -0.770 119.492 120.200 0.103 0.000 2.418 58 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 58 E C 1.078 177.513 176.600 -0.275 0.000 1.026 58 E CA 0.445 56.782 56.400 -0.105 0.000 0.862 58 E CB -0.156 29.419 29.700 -0.207 0.000 0.799 58 E HN 0.580 nan 8.360 nan 0.000 0.518 59 H N -0.390 118.694 119.070 0.023 0.000 2.524 59 H HA 0.203 4.759 4.556 -0.000 0.000 0.280 59 H C 0.257 175.572 175.328 -0.022 0.000 1.018 59 H CA 0.339 56.379 56.048 -0.013 0.000 1.165 59 H CB 0.394 30.139 29.762 -0.027 0.000 1.411 59 H HN 0.079 nan 8.280 nan 0.000 0.569 60 I N 1.565 122.174 120.570 0.065 0.000 2.378 60 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 60 I C -0.446 175.634 176.117 -0.062 0.000 0.992 60 I CA -0.641 60.665 61.300 0.010 0.000 1.154 60 I CB 2.311 40.401 38.000 0.150 0.000 1.315 60 I HN -0.251 nan 8.210 nan 0.000 0.448 61 V N 6.552 126.332 119.914 -0.223 0.000 2.789 61 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 61 V C -0.839 174.991 176.094 -0.440 0.000 1.073 61 V CA -0.636 61.531 62.300 -0.220 0.000 0.921 61 V CB 2.211 33.922 31.823 -0.187 0.000 1.009 61 V HN 0.376 nan 8.190 nan 0.000 0.426 62 F N 0.808 120.545 119.950 -0.355 0.000 2.561 62 F HA 0.716 5.243 4.527 -0.000 0.000 0.321 62 F C 0.417 175.865 175.800 -0.587 0.000 1.065 62 F CA -0.604 57.074 58.000 -0.537 0.000 0.934 62 F CB 2.479 41.042 39.000 -0.729 0.000 1.215 62 F HN 0.288 nan 8.300 nan 0.000 0.471 63 T N 3.056 117.326 114.554 -0.474 0.000 2.847 63 T HA 0.593 4.943 4.350 -0.000 0.000 0.291 63 T C -1.098 173.296 174.700 -0.509 0.000 0.998 63 T CA -0.430 61.447 62.100 -0.372 0.000 0.967 63 T CB 0.286 69.007 68.868 -0.246 0.000 0.954 63 T HN 0.195 nan 8.240 nan 0.000 0.441 64 F N 1.453 121.317 119.950 -0.143 0.000 2.523 64 F HA 0.474 5.001 4.527 -0.000 0.000 0.329 64 F C 0.626 176.244 175.800 -0.302 0.000 1.061 64 F CA -1.086 56.844 58.000 -0.117 0.000 0.967 64 F CB 1.418 40.467 39.000 0.081 0.000 1.218 64 F HN 0.525 nan 8.300 nan 0.000 0.480 65 H N 1.526 120.484 119.070 -0.188 0.000 2.646 65 H HA 0.684 5.240 4.556 -0.000 0.000 0.328 65 H C -1.878 173.384 175.328 -0.110 0.000 0.998 65 H CA -0.689 55.166 56.048 -0.321 0.000 1.225 65 H CB 1.290 30.920 29.762 -0.221 0.000 1.457 65 H HN 0.445 nan 8.280 nan 0.000 0.505 66 V N 5.736 125.316 119.914 -0.558 0.000 2.555 66 V HA 0.245 4.365 4.120 -0.000 0.000 0.302 66 V C -0.196 175.336 176.094 -0.936 0.000 1.038 66 V CA -0.861 60.928 62.300 -0.852 0.000 0.887 66 V CB 1.770 32.724 31.823 -1.449 0.000 0.991 66 V HN 0.684 nan 8.190 nan 0.000 0.434 67 K N 3.167 122.982 120.400 -0.974 0.000 2.425 67 K HA 0.809 5.129 4.320 -0.000 0.000 0.259 67 K C -0.789 175.647 176.600 -0.273 0.000 0.978 67 K CA -0.216 55.582 56.287 -0.814 0.000 0.883 67 K CB 1.392 32.968 32.500 -1.541 0.000 1.110 67 K HN 0.948 nan 8.250 nan 0.000 0.436 68 A N 4.825 127.575 122.820 -0.116 0.000 2.594 68 A HA 0.646 4.966 4.320 -0.000 0.000 0.291 68 A C -2.959 174.421 177.584 -0.340 0.000 1.105 68 A CA -1.614 50.321 52.037 -0.169 0.000 0.694 68 A CB 1.500 20.077 19.000 -0.706 0.000 1.291 68 A HN 0.495 nan 8.150 nan 0.000 0.410 69 P HA 0.271 nan 4.420 nan 0.000 0.269 69 P C 0.795 177.769 177.300 -0.543 0.000 1.215 69 P CA -0.222 62.437 63.100 -0.734 0.000 0.780 69 P CB 0.433 31.634 31.700 -0.831 0.000 0.898 70 I N 1.375 121.752 120.570 -0.322 0.000 2.264 70 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 70 I C 2.019 178.001 176.117 -0.224 0.000 1.111 70 I CA 1.742 62.888 61.300 -0.256 0.000 1.382 70 I CB -0.611 37.304 38.000 -0.141 0.000 1.060 70 I HN 0.424 nan 8.210 nan 0.000 0.418 71 F N 0.062 119.934 119.950 -0.130 0.000 2.269 71 F HA -0.097 4.430 4.527 -0.000 0.000 0.301 71 F C 2.100 177.849 175.800 -0.084 0.000 1.082 71 F CA 0.881 58.828 58.000 -0.088 0.000 1.360 71 F CB -1.358 37.623 39.000 -0.032 0.000 1.041 71 F HN -0.222 nan 8.300 nan 0.000 0.512 72 V N 1.042 120.493 119.914 -0.771 0.000 2.407 72 V HA -0.104 4.016 4.120 -0.000 0.000 0.245 72 V C 2.933 178.905 176.094 -0.202 0.000 1.041 72 V CA 1.446 63.455 62.300 -0.486 0.000 1.040 72 V CB -1.130 30.284 31.823 -0.681 0.000 0.671 72 V HN 0.524 nan 8.190 nan 0.000 0.455 73 A N 0.268 122.899 122.820 -0.315 0.000 1.908 73 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 73 A C 2.358 179.697 177.584 -0.409 0.000 1.181 73 A CA 1.841 53.656 52.037 -0.370 0.000 0.627 73 A CB -0.492 18.137 19.000 -0.619 0.000 0.818 73 A HN 0.506 nan 8.150 nan 0.000 0.445 74 R N -0.734 119.552 120.500 -0.356 0.000 2.081 74 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 74 R C 2.463 178.734 176.300 -0.049 0.000 1.131 74 R CA 1.698 57.646 56.100 -0.254 0.000 0.960 74 R CB -0.368 29.836 30.300 -0.160 0.000 0.856 74 R HN 0.693 nan 8.270 nan 0.000 0.436 75 Q N -0.524 119.288 119.800 0.020 0.000 2.079 75 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 75 Q C 1.876 178.008 176.000 0.221 0.000 0.974 75 Q CA 1.099 56.954 55.803 0.087 0.000 0.840 75 Q CB -0.146 28.637 28.738 0.075 0.000 0.898 75 Q HN 0.439 nan 8.270 nan 0.000 0.430 76 W N 0.393 121.728 121.300 0.058 0.000 2.355 76 W HA -0.181 4.479 4.660 -0.000 0.000 0.309 76 W C 1.423 178.052 176.519 0.184 0.000 1.206 76 W CA 1.124 58.572 57.345 0.173 0.000 1.284 76 W CB -0.433 29.038 29.460 0.019 0.000 1.145 76 W HN 0.148 nan 8.180 nan 0.000 0.502 77 F N 0.826 120.734 119.950 -0.070 0.000 2.494 77 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 77 F C 2.307 177.990 175.800 -0.195 0.000 1.106 77 F CA 1.053 58.781 58.000 -0.455 0.000 1.452 77 F CB -0.944 37.696 39.000 -0.600 0.000 1.085 77 F HN -0.131 nan 8.300 nan 0.000 0.569 78 R N -0.798 119.781 120.500 0.131 0.000 2.285 78 R HA -0.081 4.259 4.340 -0.000 0.000 0.213 78 R C 0.154 176.441 176.300 -0.023 0.000 1.068 78 R CA 0.477 56.582 56.100 0.009 0.000 1.004 78 R CB -0.508 29.754 30.300 -0.063 0.000 0.873 78 R HN 0.307 nan 8.270 nan 0.000 0.467 79 H N 0.960 120.155 119.070 0.208 0.000 3.109 79 H HA 0.124 4.680 4.556 -0.000 0.000 0.266 79 H C 0.739 176.277 175.328 0.352 0.000 1.334 79 H CA 0.020 56.256 56.048 0.313 0.000 1.456 79 H CB 0.564 30.618 29.762 0.487 0.000 1.587 79 H HN 0.083 nan 8.280 nan 0.000 0.500 80 R N 1.954 122.620 120.500 0.277 0.000 2.148 80 R HA 0.031 4.371 4.340 -0.000 0.000 0.227 80 R C 0.770 177.230 176.300 0.266 0.000 1.103 80 R CA 0.716 56.962 56.100 0.243 0.000 0.983 80 R CB 0.251 30.631 30.300 0.133 0.000 0.874 80 R HN 0.449 nan 8.270 nan 0.000 0.451 81 I N 1.684 122.407 120.570 0.255 0.000 2.268 81 I HA 0.189 4.359 4.170 -0.000 0.000 0.298 81 I C -0.038 176.182 176.117 0.172 0.000 1.185 81 I CA -0.280 61.128 61.300 0.180 0.000 1.548 81 I CB -0.134 37.951 38.000 0.142 0.000 1.492 81 I HN 0.141 nan 8.210 nan 0.000 0.711 82 A N 2.887 125.804 122.820 0.162 0.000 2.452 82 A HA 0.655 4.975 4.320 -0.000 0.000 0.294 82 A C -1.034 176.542 177.584 -0.014 0.000 1.010 82 A CA -0.601 51.443 52.037 0.013 0.000 0.613 82 A CB 0.942 19.979 19.000 0.061 0.000 1.363 82 A HN 0.203 nan 8.150 nan 0.000 0.463 83 S N -0.072 115.523 115.700 -0.176 0.000 2.454 83 S HA 0.760 5.230 4.470 -0.000 0.000 0.306 83 S C -1.493 172.998 174.600 -0.183 0.000 1.100 83 S CA -0.120 58.035 58.200 -0.075 0.000 1.087 83 S CB 0.564 63.741 63.200 -0.040 0.000 1.019 83 S HN 0.455 nan 8.310 nan 0.000 0.480 84 Y N 1.348 121.677 120.300 0.048 0.000 2.485 84 Y HA 0.531 5.081 4.550 -0.000 0.000 0.345 84 Y C 0.400 176.331 175.900 0.051 0.000 0.998 84 Y CA -1.012 57.081 58.100 -0.011 0.000 1.059 84 Y CB 1.527 39.710 38.460 -0.461 0.000 1.234 84 Y HN 0.509 nan 8.280 nan 0.000 0.461 85 N N 2.308 121.191 118.700 0.304 0.000 2.581 85 N HA 0.098 4.838 4.740 -0.000 0.000 0.279 85 N C -1.564 174.131 175.510 0.307 0.000 1.124 85 N CA -0.443 52.743 53.050 0.227 0.000 0.833 85 N CB 1.901 40.462 38.487 0.123 0.000 1.338 85 N HN 0.826 nan 8.380 nan 0.000 0.533 86 E N 2.651 123.022 120.200 0.284 0.000 2.266 86 E HA 0.319 4.669 4.350 -0.000 0.000 0.277 86 E C -0.108 176.592 176.600 0.167 0.000 1.018 86 E CA -0.590 55.993 56.400 0.305 0.000 0.840 86 E CB 1.506 31.376 29.700 0.284 0.000 1.082 86 E HN 0.410 nan 8.360 nan 0.000 0.395 87 L N 2.871 124.185 121.223 0.152 0.000 2.506 87 L HA 0.060 4.400 4.340 -0.000 0.000 0.281 87 L C 0.131 177.024 176.870 0.038 0.000 1.228 87 L CA 0.815 55.700 54.840 0.074 0.000 0.850 87 L CB 0.722 42.817 42.059 0.061 0.000 1.110 87 L HN 0.600 nan 8.230 nan 0.000 0.496 95 S N 0.178 115.717 115.700 -0.268 0.000 2.713 95 S HA 0.770 5.240 4.470 -0.000 0.000 0.283 95 S C -0.911 173.388 174.600 -0.501 0.000 1.161 95 S CA -0.568 57.517 58.200 -0.191 0.000 0.999 95 S CB 1.566 64.730 63.200 -0.059 0.000 1.039 95 S HN 0.307 nan 8.310 nan 0.000 0.548 96 Y N -0.024 120.245 120.300 -0.051 0.000 2.426 96 Y HA 0.507 5.057 4.550 -0.000 0.000 0.325 96 Y C 0.078 175.766 175.900 -0.353 0.000 0.989 96 Y CA -0.565 57.393 58.100 -0.237 0.000 1.284 96 Y CB 1.180 39.557 38.460 -0.140 0.000 1.104 96 Y HN 0.730 nan 8.280 nan 0.000 0.481 97 E N 2.668 122.638 120.200 -0.382 0.000 2.343 97 E HA 0.690 5.040 4.350 -0.000 0.000 0.270 97 E C -1.572 174.797 176.600 -0.386 0.000 0.895 97 E CA -1.009 55.276 56.400 -0.192 0.000 0.767 97 E CB 2.466 32.128 29.700 -0.063 0.000 1.248 97 E HN 0.276 nan 8.360 nan 0.000 0.440 98 F N 0.521 120.635 119.950 0.272 0.000 2.588 98 F HA 0.281 4.808 4.527 -0.000 0.000 0.314 98 F C -0.738 175.278 175.800 0.361 0.000 1.069 98 F CA -1.081 57.066 58.000 0.246 0.000 0.931 98 F CB 1.060 40.115 39.000 0.092 0.000 1.260 98 F HN 0.425 nan 8.300 nan 0.000 0.465 99 Y N 4.095 124.532 120.300 0.230 0.000 2.436 99 Y HA 0.530 5.080 4.550 -0.000 0.000 0.343 99 Y C -0.913 175.132 175.900 0.242 0.000 1.008 99 Y CA -0.622 57.622 58.100 0.241 0.000 1.241 99 Y CB 0.298 38.770 38.460 0.021 0.000 1.153 99 Y HN 0.308 nan 8.280 nan 0.000 0.521 100 I N 9.464 129.922 120.570 -0.186 0.000 2.328 100 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 100 I C -2.302 173.527 176.117 -0.480 0.000 1.012 100 I CA -2.922 58.200 61.300 -0.296 0.000 1.195 100 I CB 0.781 38.747 38.000 -0.057 0.000 1.350 100 I HN 0.598 nan 8.210 nan 0.000 0.464 101 P HA 0.039 nan 4.420 nan 0.000 0.266 101 P C 0.140 177.370 177.300 -0.117 0.000 1.195 101 P CA 0.119 63.007 63.100 -0.354 0.000 0.768 101 P CB 0.502 32.061 31.700 -0.235 0.000 0.838 102 S N 3.338 119.032 115.700 -0.010 0.000 2.617 102 S HA 0.287 4.757 4.470 -0.000 0.000 0.269 102 S C -1.696 172.881 174.600 -0.038 0.000 1.292 102 S CA -1.004 57.195 58.200 -0.002 0.000 1.010 102 S CB 0.449 63.673 63.200 0.040 0.000 0.944 102 S HN 0.209 nan 8.310 nan 0.000 0.536 103 P HA -0.111 nan 4.420 nan 0.000 0.216 103 P C 0.891 178.164 177.300 -0.044 0.000 1.150 103 P CA 1.377 64.457 63.100 -0.034 0.000 0.843 103 P CB -0.049 31.639 31.700 -0.019 0.000 0.787 104 E N -1.082 119.089 120.200 -0.048 0.000 2.204 104 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 104 E C 2.073 178.591 176.600 -0.136 0.000 0.990 104 E CA 0.558 56.916 56.400 -0.070 0.000 0.821 104 E CB -0.562 29.102 29.700 -0.058 0.000 0.750 104 E HN -0.012 nan 8.360 nan 0.000 0.477 105 R N 0.750 121.143 120.500 -0.178 0.000 2.139 105 R HA -0.082 4.258 4.340 -0.000 0.000 0.243 105 R C 1.057 177.262 176.300 -0.158 0.000 1.145 105 R CA 0.964 56.890 56.100 -0.289 0.000 0.976 105 R CB -0.452 29.729 30.300 -0.198 0.000 0.866 105 R HN 0.290 nan 8.270 nan 0.000 0.449 106 L N 1.806 122.987 121.223 -0.072 0.000 2.777 106 L HA 0.111 4.451 4.340 -0.000 0.000 0.244 106 L C 0.162 177.099 176.870 0.112 0.000 1.235 106 L CA -0.289 54.566 54.840 0.025 0.000 1.062 106 L CB -0.361 41.693 42.059 -0.008 0.000 1.340 106 L HN -0.072 nan 8.230 nan 0.000 0.439 107 E N 1.078 121.299 120.200 0.036 0.000 2.328 107 E HA 0.264 4.614 4.350 -0.000 0.000 0.265 107 E C 1.133 177.731 176.600 -0.004 0.000 1.057 107 E CA 0.993 57.393 56.400 0.001 0.000 0.916 107 E CB 0.366 30.029 29.700 -0.061 0.000 0.993 107 E HN 0.381 nan 8.360 nan 0.000 0.446 108 G N 3.669 112.441 108.800 -0.046 0.000 2.232 108 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.226 108 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.226 108 G C -0.361 174.385 174.900 -0.257 0.000 0.996 108 G CA 0.067 45.064 45.100 -0.172 0.000 0.626 108 G HN 0.475 nan 8.290 nan 0.000 0.509 109 Y N 1.553 121.833 120.300 -0.034 0.000 2.350 109 Y HA 0.535 5.085 4.550 -0.000 0.000 0.340 109 Y C 0.994 176.877 175.900 -0.027 0.000 1.006 109 Y CA -0.411 57.671 58.100 -0.029 0.000 1.166 109 Y CB 1.136 39.577 38.460 -0.033 0.000 1.168 109 Y HN -0.050 nan 8.280 nan 0.000 0.502 110 K N 3.431 123.886 120.400 0.092 0.000 2.127 110 K HA 0.113 4.433 4.320 -0.000 0.000 0.261 110 K C -0.078 176.559 176.600 0.061 0.000 1.129 110 K CA -0.293 56.025 56.287 0.052 0.000 0.993 110 K CB -0.167 32.346 32.500 0.020 0.000 1.410 110 K HN 0.662 nan 8.250 nan 0.000 0.380 111 T N -1.027 113.561 114.554 0.056 0.000 2.869 111 T HA 0.050 4.400 4.350 -0.000 0.000 0.295 111 T C 1.426 176.134 174.700 0.013 0.000 0.987 111 T CA -0.677 61.441 62.100 0.031 0.000 1.109 111 T CB 1.413 70.290 68.868 0.014 0.000 0.932 111 T HN 0.296 nan 8.240 nan 0.000 0.518 112 T N 2.681 117.238 114.554 0.005 0.000 2.699 112 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 112 T C 1.097 175.795 174.700 -0.003 0.000 1.036 112 T CA 1.636 63.736 62.100 0.000 0.000 1.147 112 T CB -0.718 68.148 68.868 -0.004 0.000 0.862 112 T HN 0.812 nan 8.240 nan 0.000 0.446 113 I N -1.436 119.130 120.570 -0.007 0.000 2.822 113 I HA 0.579 4.749 4.170 -0.000 0.000 0.312 113 I C -3.006 173.105 176.117 -0.009 0.000 1.011 113 I CA -3.381 57.913 61.300 -0.010 0.000 1.105 113 I CB 1.216 39.206 38.000 -0.015 0.000 1.291 113 I HN -0.269 nan 8.210 nan 0.000 0.474 114 P HA 0.178 nan 4.420 nan 0.000 0.268 114 P C -2.240 175.052 177.300 -0.014 0.000 1.208 114 P CA -0.836 62.259 63.100 -0.009 0.000 0.777 114 P CB 0.008 31.703 31.700 -0.009 0.000 0.875 115 P HA -0.174 nan 4.420 nan 0.000 0.216 115 P C 1.115 178.400 177.300 -0.026 0.000 1.153 115 P CA 1.481 64.569 63.100 -0.020 0.000 0.848 115 P CB 0.004 31.695 31.700 -0.016 0.000 0.787 116 E N -0.666 119.523 120.200 -0.018 0.000 2.097 116 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 116 E C 2.126 178.713 176.600 -0.022 0.000 1.000 116 E CA 1.166 57.556 56.400 -0.017 0.000 0.804 116 E CB -0.612 29.082 29.700 -0.011 0.000 0.740 116 E HN 0.082 nan 8.360 nan 0.000 0.454 117 R N 0.133 120.621 120.500 -0.021 0.000 2.092 117 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 117 R C 2.311 178.591 176.300 -0.033 0.000 1.119 117 R CA 0.690 56.776 56.100 -0.024 0.000 0.970 117 R CB -0.788 29.500 30.300 -0.020 0.000 0.864 117 R HN 0.173 nan 8.270 nan 0.000 0.440 118 V N 0.526 120.416 119.914 -0.039 0.000 2.343 118 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 118 V C 2.228 178.285 176.094 -0.062 0.000 1.051 118 V CA 2.145 64.413 62.300 -0.053 0.000 1.036 118 V CB -0.697 31.089 31.823 -0.061 0.000 0.654 118 V HN 0.327 nan 8.190 nan 0.000 0.451 119 T N -0.555 113.965 114.554 -0.058 0.000 2.788 119 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 119 T C 1.828 176.497 174.700 -0.053 0.000 1.044 119 T CA 1.651 63.713 62.100 -0.063 0.000 1.139 119 T CB -0.196 68.642 68.868 -0.049 0.000 0.867 119 T HN 0.592 nan 8.240 nan 0.000 0.454 120 E N 0.718 120.894 120.200 -0.040 0.000 2.072 120 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 120 E C 2.402 178.978 176.600 -0.039 0.000 0.985 120 E CA 0.851 57.232 56.400 -0.032 0.000 0.801 120 E CB -0.022 29.664 29.700 -0.023 0.000 0.750 120 E HN 0.418 nan 8.360 nan 0.000 0.452 121 K N 0.547 120.922 120.400 -0.043 0.000 2.063 121 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 121 K C 2.179 178.745 176.600 -0.057 0.000 1.048 121 K CA 1.074 57.334 56.287 -0.046 0.000 0.928 121 K CB -0.155 32.317 32.500 -0.046 0.000 0.713 121 K HN 0.151 nan 8.250 nan 0.000 0.442 122 I N 0.717 121.246 120.570 -0.068 0.000 2.226 122 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 122 I C 2.251 178.319 176.117 -0.081 0.000 1.100 122 I CA 1.048 62.299 61.300 -0.081 0.000 1.374 122 I CB -0.230 37.709 38.000 -0.101 0.000 1.057 122 I HN 0.056 nan 8.210 nan 0.000 0.413 123 S N 0.203 115.862 115.700 -0.068 0.000 2.382 123 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 123 S C 1.837 176.396 174.600 -0.068 0.000 1.027 123 S CA 1.255 59.419 58.200 -0.062 0.000 0.991 123 S CB -0.229 62.950 63.200 -0.034 0.000 0.823 123 S HN 0.463 nan 8.310 nan 0.000 0.469 124 E N 0.669 120.836 120.200 -0.055 0.000 2.028 124 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 124 E C 2.052 178.616 176.600 -0.059 0.000 0.988 124 E CA 1.492 57.864 56.400 -0.047 0.000 0.799 124 E CB -0.402 29.276 29.700 -0.036 0.000 0.755 124 E HN 0.576 nan 8.360 nan 0.000 0.447 125 I N 0.064 120.594 120.570 -0.066 0.000 2.394 125 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 125 I C 2.285 178.339 176.117 -0.105 0.000 1.136 125 I CA 0.759 62.018 61.300 -0.068 0.000 1.425 125 I CB -0.977 36.987 38.000 -0.059 0.000 1.079 125 I HN -0.127 nan 8.210 nan 0.000 0.425 126 V N 1.718 121.535 119.914 -0.161 0.000 2.287 126 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 126 V C 2.433 178.353 176.094 -0.290 0.000 1.053 126 V CA 2.497 64.599 62.300 -0.329 0.000 1.027 126 V CB -0.909 30.665 31.823 -0.414 0.000 0.646 126 V HN 0.557 nan 8.190 nan 0.000 0.447 127 D N -0.017 120.289 120.400 -0.157 0.000 2.092 127 D HA -0.232 4.408 4.640 -0.000 0.000 0.193 127 D C 2.176 178.475 176.300 -0.002 0.000 0.994 127 D CA 1.793 55.767 54.000 -0.044 0.000 0.828 127 D CB -0.143 40.647 40.800 -0.017 0.000 0.963 127 D HN 0.388 nan 8.370 nan 0.000 0.450 128 K N -0.060 120.325 120.400 -0.026 0.000 2.063 128 K HA -0.090 4.229 4.320 -0.000 0.000 0.208 128 K C 2.266 178.865 176.600 -0.002 0.000 1.048 128 K CA 1.163 57.441 56.287 -0.014 0.000 0.928 128 K CB -0.230 32.258 32.500 -0.021 0.000 0.713 128 K HN 0.195 nan 8.250 nan 0.000 0.442 129 A N 0.816 123.629 122.820 -0.011 0.000 1.902 129 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 129 A C 2.097 179.741 177.584 0.100 0.000 1.181 129 A CA 1.367 53.419 52.037 0.025 0.000 0.623 129 A CB -0.761 18.236 19.000 -0.005 0.000 0.818 129 A HN 0.401 nan 8.150 nan 0.000 0.443 130 Y N 0.627 120.888 120.300 -0.065 0.000 2.200 130 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 130 Y C 2.460 178.410 175.900 0.084 0.000 1.137 130 Y CA 1.800 59.918 58.100 0.030 0.000 1.163 130 Y CB -0.350 38.087 38.460 -0.040 0.000 0.988 130 Y HN 0.256 nan 8.280 nan 0.000 0.518 131 R N -1.149 119.310 120.500 -0.069 0.000 2.115 131 R HA -0.114 4.226 4.340 -0.000 0.000 0.230 131 R C 2.107 178.331 176.300 -0.128 0.000 1.111 131 R CA 1.691 57.697 56.100 -0.157 0.000 0.976 131 R CB -0.549 29.714 30.300 -0.062 0.000 0.870 131 R HN 0.275 nan 8.270 nan 0.000 0.445 132 T N 0.405 114.930 114.554 -0.048 0.000 2.821 132 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 132 T C 1.394 176.074 174.700 -0.033 0.000 1.046 132 T CA 1.219 63.301 62.100 -0.031 0.000 1.139 132 T CB -0.332 68.541 68.868 0.009 0.000 0.871 132 T HN 0.317 nan 8.240 nan 0.000 0.454 133 Y N 2.010 122.236 120.300 -0.123 0.000 2.114 133 Y HA -0.083 4.467 4.550 -0.000 0.000 0.284 133 Y C 1.938 177.718 175.900 -0.200 0.000 1.143 133 Y CA 1.151 59.176 58.100 -0.125 0.000 1.135 133 Y CB -0.648 37.761 38.460 -0.086 0.000 0.980 133 Y HN 0.117 nan 8.280 nan 0.000 0.499 134 L N 0.272 121.194 121.223 -0.501 0.000 2.083 134 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 134 L C 2.565 179.212 176.870 -0.372 0.000 1.083 134 L CA 1.927 56.433 54.840 -0.556 0.000 0.752 134 L CB -0.631 41.144 42.059 -0.474 0.000 0.899 134 L HN 0.358 nan 8.230 nan 0.000 0.433 135 E N 0.740 120.783 120.200 -0.262 0.000 2.047 135 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 135 E C 2.368 178.866 176.600 -0.170 0.000 0.987 135 E CA 0.962 57.257 56.400 -0.175 0.000 0.799 135 E CB -0.011 29.617 29.700 -0.119 0.000 0.752 135 E HN 0.432 nan 8.360 nan 0.000 0.449 136 L N 0.740 121.852 121.223 -0.185 0.000 2.046 136 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 136 L C 2.532 179.290 176.870 -0.188 0.000 1.077 136 L CA 0.488 55.240 54.840 -0.148 0.000 0.747 136 L CB -0.427 41.569 42.059 -0.106 0.000 0.896 136 L HN 0.305 nan 8.230 nan 0.000 0.432 137 I N 0.358 120.734 120.570 -0.323 0.000 2.127 137 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 137 I C 2.477 178.485 176.117 -0.181 0.000 1.075 137 I CA 1.692 62.813 61.300 -0.298 0.000 1.334 137 I CB -1.015 36.700 38.000 -0.476 0.000 1.040 137 I HN 0.347 nan 8.210 nan 0.000 0.405 138 E N 0.752 120.844 120.200 -0.180 0.000 2.130 138 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 138 E C 1.889 178.438 176.600 -0.084 0.000 0.998 138 E CA 1.754 58.084 56.400 -0.116 0.000 0.806 138 E CB -0.159 29.474 29.700 -0.112 0.000 0.738 138 E HN 0.529 nan 8.360 nan 0.000 0.459 139 S N -0.943 114.705 115.700 -0.087 0.000 2.701 139 S HA 0.188 4.658 4.470 -0.000 0.000 0.220 139 S C 1.416 175.986 174.600 -0.050 0.000 0.954 139 S CA 0.280 58.444 58.200 -0.061 0.000 0.936 139 S CB 0.429 63.595 63.200 -0.057 0.000 0.777 139 S HN 0.401 nan 8.310 nan 0.000 0.518 140 G N 0.072 108.839 108.800 -0.056 0.000 2.175 140 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 140 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 140 G C 0.029 174.908 174.900 -0.034 0.000 0.982 140 G CA -0.115 44.961 45.100 -0.039 0.000 0.641 140 G HN 0.656 nan 8.290 nan 0.000 0.527 141 V N 2.249 122.134 119.914 -0.047 0.000 2.585 141 V HA 0.321 4.441 4.120 -0.000 0.000 0.296 141 V C -1.171 174.911 176.094 -0.020 0.000 1.035 141 V CA -0.817 61.464 62.300 -0.032 0.000 1.084 141 V CB 0.978 32.777 31.823 -0.040 0.000 0.953 141 V HN 0.170 nan 8.190 nan 0.000 0.483 142 P HA 0.063 nan 4.420 nan 0.000 0.265 142 P C 0.809 178.144 177.300 0.058 0.000 1.193 142 P CA -0.128 62.990 63.100 0.029 0.000 0.765 142 P CB 0.416 32.136 31.700 0.032 0.000 0.823 143 R N 4.441 124.992 120.500 0.085 0.000 2.103 143 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 143 R C 1.630 178.040 176.300 0.184 0.000 1.142 143 R CA 2.466 58.667 56.100 0.169 0.000 0.960 143 R CB -0.515 29.898 30.300 0.188 0.000 0.858 143 R HN 0.664 nan 8.270 nan 0.000 0.439 144 E N -0.436 119.836 120.200 0.121 0.000 2.209 144 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 144 E C 1.842 178.499 176.600 0.095 0.000 0.993 144 E CA 1.407 57.867 56.400 0.099 0.000 0.819 144 E CB -0.146 29.594 29.700 0.067 0.000 0.745 144 E HN 0.184 nan 8.360 nan 0.000 0.477 145 V N 1.355 121.325 119.914 0.092 0.000 2.374 145 V HA -0.024 4.096 4.120 -0.000 0.000 0.241 145 V C 2.527 178.688 176.094 0.111 0.000 1.034 145 V CA 1.327 63.675 62.300 0.079 0.000 1.037 145 V CB -0.369 31.485 31.823 0.052 0.000 0.682 145 V HN 0.446 nan 8.190 nan 0.000 0.463 146 A N 1.650 124.554 122.820 0.139 0.000 1.940 146 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 146 A C 2.282 180.091 177.584 0.374 0.000 1.176 146 A CA 2.043 54.200 52.037 0.200 0.000 0.631 146 A CB -0.596 18.458 19.000 0.090 0.000 0.814 146 A HN 0.692 nan 8.150 nan 0.000 0.446 147 R N 0.779 121.498 120.500 0.364 0.000 2.241 147 R HA -0.036 4.304 4.340 -0.000 0.000 0.224 147 R C 1.771 178.137 176.300 0.110 0.000 1.101 147 R CA 1.396 57.611 56.100 0.191 0.000 0.995 147 R CB -1.042 29.344 30.300 0.143 0.000 0.870 147 R HN 0.694 nan 8.270 nan 0.000 0.463 148 I N -0.165 120.474 120.570 0.115 0.000 2.916 148 I HA -0.093 4.077 4.170 -0.000 0.000 0.267 148 I C 1.667 177.829 176.117 0.074 0.000 1.263 148 I CA 0.818 62.164 61.300 0.076 0.000 1.471 148 I CB 0.031 38.068 38.000 0.061 0.000 1.089 148 I HN 0.091 nan 8.210 nan 0.000 0.468 149 V N -0.875 119.099 119.914 0.099 0.000 3.608 149 V HA 0.264 4.384 4.120 -0.000 0.000 0.269 149 V C 1.080 177.229 176.094 0.091 0.000 1.245 149 V CA -0.125 62.227 62.300 0.087 0.000 1.138 149 V CB -0.922 30.960 31.823 0.097 0.000 0.841 149 V HN 0.280 nan 8.190 nan 0.000 0.451 150 L N 3.120 124.404 121.223 0.101 0.000 2.426 150 L HA 0.348 4.688 4.340 -0.000 0.000 0.271 150 L C -1.585 175.372 176.870 0.145 0.000 1.169 150 L CA -1.478 53.449 54.840 0.145 0.000 0.836 150 L CB 0.423 42.566 42.059 0.140 0.000 1.112 150 L HN 0.181 nan 8.230 nan 0.000 0.465 151 P HA 0.070 nan 4.420 nan 0.000 0.274 151 P C 0.575 177.983 177.300 0.180 0.000 1.237 151 P CA -0.434 62.753 63.100 0.144 0.000 0.793 151 P CB 0.978 32.740 31.700 0.102 0.000 0.977 152 L N 0.901 122.204 121.223 0.133 0.000 2.549 152 L HA -0.130 4.210 4.340 -0.000 0.000 0.230 152 L C 1.734 178.779 176.870 0.292 0.000 1.162 152 L CA 0.846 55.783 54.840 0.162 0.000 0.834 152 L CB -0.993 41.147 42.059 0.135 0.000 0.947 152 L HN 0.489 nan 8.230 nan 0.000 0.452 153 N N 0.171 119.056 118.700 0.309 0.000 2.270 153 N HA -0.004 4.736 4.740 -0.000 0.000 0.198 153 N C 0.399 176.005 175.510 0.159 0.000 1.117 153 N CA -0.278 52.995 53.050 0.372 0.000 0.845 153 N CB -0.060 38.665 38.487 0.396 0.000 0.980 153 N HN 0.178 nan 8.380 nan 0.000 0.486 154 L N 1.220 122.508 121.223 0.110 0.000 2.453 154 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 154 L C -0.559 176.133 176.870 -0.296 0.000 1.182 154 L CA -0.419 54.271 54.840 -0.250 0.000 0.858 154 L CB -0.013 41.946 42.059 -0.166 0.000 1.120 154 L HN 0.044 nan 8.230 nan 0.000 0.474 155 Y N 3.690 123.795 120.300 -0.325 0.000 2.359 155 Y HA 0.387 4.937 4.550 -0.000 0.000 0.330 155 Y C 0.906 176.658 175.900 -0.246 0.000 1.143 155 Y CA 0.535 58.489 58.100 -0.244 0.000 1.318 155 Y CB 1.297 39.620 38.460 -0.228 0.000 1.234 155 Y HN 0.746 nan 8.280 nan 0.000 0.522 156 T N 3.778 118.310 114.554 -0.037 0.000 2.888 156 T HA 0.684 5.034 4.350 -0.000 0.000 0.288 156 T C -0.934 173.768 174.700 0.003 0.000 1.063 156 T CA -0.826 61.248 62.100 -0.044 0.000 1.010 156 T CB 1.033 69.855 68.868 -0.078 0.000 1.214 156 T HN 0.663 nan 8.240 nan 0.000 0.533 157 R N 0.665 121.211 120.500 0.077 0.000 2.771 157 R HA 0.732 5.072 4.340 -0.000 0.000 0.274 157 R C -1.530 174.971 176.300 0.335 0.000 0.987 157 R CA -0.726 55.429 56.100 0.093 0.000 0.908 157 R CB 1.928 32.306 30.300 0.131 0.000 1.213 157 R HN 0.668 nan 8.270 nan 0.000 0.468 158 F N -0.914 119.168 119.950 0.220 0.000 2.719 158 F HA 0.567 5.094 4.527 -0.000 0.000 0.309 158 F C -1.830 174.246 175.800 0.460 0.000 1.138 158 F CA -1.294 56.891 58.000 0.307 0.000 0.943 158 F CB 0.857 40.013 39.000 0.259 0.000 1.304 158 F HN 0.166 nan 8.300 nan 0.000 0.445 159 F N 2.052 122.186 119.950 0.306 0.000 2.422 159 F HA 0.515 5.042 4.527 -0.000 0.000 0.333 159 F C -1.021 174.988 175.800 0.349 0.000 1.095 159 F CA -0.950 57.180 58.000 0.216 0.000 1.038 159 F CB 1.689 40.757 39.000 0.114 0.000 1.156 159 F HN 0.676 nan 8.300 nan 0.000 0.483 160 W N 3.946 125.314 121.300 0.114 0.000 2.647 160 W HA 0.504 5.164 4.660 -0.000 0.000 0.328 160 W C -1.326 175.179 176.519 -0.023 0.000 1.018 160 W CA -1.066 56.255 57.345 -0.040 0.000 1.245 160 W CB 1.659 31.132 29.460 0.021 0.000 1.356 160 W HN 0.298 nan 8.180 nan 0.000 0.443 161 T N 5.511 119.934 114.554 -0.219 0.000 2.758 161 T HA 0.585 4.935 4.350 -0.000 0.000 0.285 161 T C -1.276 173.120 174.700 -0.507 0.000 0.981 161 T CA -0.400 61.522 62.100 -0.297 0.000 0.965 161 T CB 1.192 69.972 68.868 -0.146 0.000 0.927 161 T HN 0.318 nan 8.240 nan 0.000 0.448 162 V N 5.506 125.080 119.914 -0.567 0.000 2.932 162 V HA 0.553 4.673 4.120 -0.000 0.000 0.307 162 V C -0.899 175.014 176.094 -0.302 0.000 1.147 162 V CA -1.103 60.854 62.300 -0.571 0.000 0.951 162 V CB 2.097 33.215 31.823 -1.176 0.000 1.031 162 V HN 0.996 nan 8.190 nan 0.000 0.426 163 N N 4.791 123.372 118.700 -0.199 0.000 2.463 163 N HA 0.418 5.158 4.740 -0.000 0.000 0.270 163 N C 1.013 176.469 175.510 -0.090 0.000 1.205 163 N CA -0.025 52.968 53.050 -0.096 0.000 0.974 163 N CB 2.138 40.573 38.487 -0.087 0.000 1.197 163 N HN 0.808 nan 8.380 nan 0.000 0.504 164 A N 0.934 123.761 122.820 0.011 0.000 1.978 164 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 164 A C 2.305 179.800 177.584 -0.148 0.000 1.170 164 A CA 1.274 53.256 52.037 -0.092 0.000 0.636 164 A CB -0.725 18.400 19.000 0.208 0.000 0.810 164 A HN 0.882 nan 8.150 nan 0.000 0.448 165 R N -0.792 119.712 120.500 0.007 0.000 2.062 165 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 165 R C 2.401 178.683 176.300 -0.030 0.000 1.128 165 R CA 1.686 57.800 56.100 0.023 0.000 0.960 165 R CB -0.400 29.973 30.300 0.123 0.000 0.855 165 R HN 0.445 nan 8.270 nan 0.000 0.432 166 S N 0.420 116.103 115.700 -0.029 0.000 2.402 166 S HA -0.088 4.381 4.470 -0.000 0.000 0.229 166 S C 1.812 176.407 174.600 -0.009 0.000 1.021 166 S CA 0.775 58.987 58.200 0.020 0.000 0.974 166 S CB -0.190 63.022 63.200 0.019 0.000 0.800 166 S HN 0.333 nan 8.310 nan 0.000 0.484 167 L N 1.419 122.525 121.223 -0.194 0.000 2.083 167 L HA 0.109 4.449 4.340 -0.000 0.000 0.209 167 L C 2.183 178.920 176.870 -0.221 0.000 1.083 167 L CA 1.797 56.463 54.840 -0.290 0.000 0.752 167 L CB -0.590 41.078 42.059 -0.650 0.000 0.899 167 L HN 0.375 nan 8.230 nan 0.000 0.433 168 M N -1.043 118.341 119.600 -0.360 0.000 2.229 168 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 168 M C 1.769 178.052 176.300 -0.028 0.000 1.063 168 M CA 1.121 56.132 55.300 -0.482 0.000 1.114 168 M CB -0.407 31.723 32.600 -0.784 0.000 1.387 168 M HN 0.299 nan 8.290 nan 0.000 0.420 169 N N 0.246 118.988 118.700 0.069 0.000 2.188 169 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 169 N C 1.532 177.179 175.510 0.228 0.000 1.018 169 N CA 1.168 54.326 53.050 0.180 0.000 0.858 169 N CB -0.395 38.206 38.487 0.190 0.000 0.989 169 N HN 0.308 nan 8.380 nan 0.000 0.426 170 F N 1.852 121.821 119.950 0.032 0.000 2.102 170 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 170 F C 2.057 177.805 175.800 -0.086 0.000 1.105 170 F CA 1.083 58.989 58.000 -0.156 0.000 1.239 170 F CB -0.292 38.558 39.000 -0.250 0.000 0.991 170 F HN -0.089 nan 8.300 nan 0.000 0.474 171 L N 0.235 121.521 121.223 0.106 0.000 2.093 171 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 171 L C 2.156 179.154 176.870 0.213 0.000 1.085 171 L CA 1.006 55.920 54.840 0.123 0.000 0.755 171 L CB -0.893 41.363 42.059 0.328 0.000 0.904 171 L HN 0.174 nan 8.230 nan 0.000 0.435 172 N N 0.206 119.081 118.700 0.292 0.000 2.205 172 N HA -0.148 4.591 4.740 -0.000 0.000 0.186 172 N C 1.838 177.377 175.510 0.047 0.000 1.015 172 N CA 1.307 54.489 53.050 0.220 0.000 0.862 172 N CB -0.120 38.490 38.487 0.205 0.000 0.986 172 N HN 0.339 nan 8.380 nan 0.000 0.429 173 L N -0.205 121.016 121.223 -0.004 0.000 2.253 173 L HA 0.112 4.451 4.340 -0.000 0.000 0.205 173 L C 1.883 178.669 176.870 -0.140 0.000 1.078 173 L CA 0.455 55.267 54.840 -0.047 0.000 0.805 173 L CB 0.073 42.146 42.059 0.024 0.000 0.963 173 L HN -0.033 nan 8.230 nan 0.000 0.459 174 R N 0.392 120.696 120.500 -0.326 0.000 2.206 174 R HA 0.257 4.597 4.340 -0.000 0.000 0.198 174 R C 1.131 177.294 176.300 -0.230 0.000 0.986 174 R CA 0.600 56.467 56.100 -0.388 0.000 1.029 174 R CB -0.359 29.425 30.300 -0.859 0.000 0.966 174 R HN 0.083 nan 8.270 nan 0.000 0.487 175 A N 2.064 124.805 122.820 -0.130 0.000 3.074 175 A HA 0.194 4.514 4.320 -0.000 0.000 0.251 175 A C -0.878 176.755 177.584 0.082 0.000 1.695 175 A CA -0.092 51.956 52.037 0.019 0.000 1.343 175 A CB -0.685 18.400 19.000 0.141 0.000 1.078 175 A HN 0.098 nan 8.150 nan 0.000 0.644 176 D N -1.255 119.138 120.400 -0.011 0.000 2.857 176 D HA 0.339 4.979 4.640 -0.000 0.000 0.227 176 D C 1.249 177.530 176.300 -0.033 0.000 1.192 176 D CA 0.240 54.208 54.000 -0.052 0.000 0.857 176 D CB 1.597 42.326 40.800 -0.118 0.000 1.645 176 D HN 0.086 nan 8.370 nan 0.000 0.482 177 S N 1.449 117.112 115.700 -0.062 0.000 2.440 177 S HA -0.222 4.248 4.470 -0.000 0.000 0.238 177 S C 1.231 175.929 174.600 0.163 0.000 1.010 177 S CA 1.077 59.302 58.200 0.042 0.000 0.972 177 S CB -0.579 62.638 63.200 0.029 0.000 0.774 177 S HN 0.664 nan 8.310 nan 0.000 0.501 178 H N 1.110 120.196 119.070 0.027 0.000 2.551 178 H HA 0.475 5.031 4.556 -0.000 0.000 0.266 178 H C 1.141 176.488 175.328 0.032 0.000 0.977 178 H CA -0.143 55.921 56.048 0.026 0.000 1.163 178 H CB 0.054 29.818 29.762 0.004 0.000 1.381 178 H HN 0.562 nan 8.280 nan 0.000 0.581 179 A N 1.146 124.046 122.820 0.134 0.000 2.286 179 A HA 0.153 4.473 4.320 -0.000 0.000 0.286 179 A C 0.142 177.797 177.584 0.118 0.000 1.097 179 A CA -0.578 51.507 52.037 0.081 0.000 0.821 179 A CB 0.587 19.587 19.000 0.001 0.000 1.076 179 A HN 0.369 nan 8.150 nan 0.000 0.490 180 Q N 0.323 120.199 119.800 0.126 0.000 2.330 180 Q HA -0.034 4.306 4.340 -0.000 0.000 0.279 180 Q C 0.595 176.733 176.000 0.230 0.000 1.024 180 Q CA 0.126 56.048 55.803 0.198 0.000 0.900 180 Q CB 0.298 29.166 28.738 0.216 0.000 1.221 180 Q HN 0.811 nan 8.270 nan 0.000 0.396 181 W N 4.228 125.602 121.300 0.123 0.000 2.304 181 W HA -0.298 4.362 4.660 -0.000 0.000 0.315 181 W C 1.275 177.867 176.519 0.120 0.000 1.233 181 W CA 2.158 59.574 57.345 0.118 0.000 1.261 181 W CB 0.128 29.669 29.460 0.134 0.000 1.150 181 W HN 0.841 nan 8.180 nan 0.000 0.494 182 E N -0.025 120.358 120.200 0.305 0.000 2.070 182 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 182 E C 1.962 178.566 176.600 0.006 0.000 1.004 182 E CA 2.008 58.462 56.400 0.091 0.000 0.805 182 E CB -0.937 28.922 29.700 0.265 0.000 0.744 182 E HN 0.353 nan 8.360 nan 0.000 0.451 183 I N 0.799 121.397 120.570 0.046 0.000 2.493 183 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 183 I C 1.804 177.868 176.117 -0.089 0.000 1.160 183 I CA 1.361 62.662 61.300 0.002 0.000 1.445 183 I CB -0.128 37.843 38.000 -0.048 0.000 1.086 183 I HN 0.101 nan 8.210 nan 0.000 0.433 184 Q N -0.304 119.410 119.800 -0.144 0.000 2.084 184 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 184 Q C 2.146 177.992 176.000 -0.256 0.000 0.978 184 Q CA 1.506 57.194 55.803 -0.191 0.000 0.844 184 Q CB -0.222 28.402 28.738 -0.190 0.000 0.898 184 Q HN 0.534 nan 8.270 nan 0.000 0.426 185 Q N -0.321 119.219 119.800 -0.433 0.000 2.096 185 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 185 Q C 1.835 177.642 176.000 -0.323 0.000 0.982 185 Q CA 1.576 57.089 55.803 -0.484 0.000 0.850 185 Q CB -0.444 27.839 28.738 -0.758 0.000 0.901 185 Q HN 0.538 nan 8.270 nan 0.000 0.422 186 Y N 0.488 120.677 120.300 -0.185 0.000 2.200 186 Y HA -0.130 4.420 4.550 -0.000 0.000 0.290 186 Y C 2.444 178.284 175.900 -0.100 0.000 1.137 186 Y CA 1.070 59.133 58.100 -0.062 0.000 1.163 186 Y CB -0.423 38.089 38.460 0.087 0.000 0.988 186 Y HN 0.139 nan 8.280 nan 0.000 0.518 187 A N -0.061 122.741 122.820 -0.029 0.000 1.933 187 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 187 A C 2.189 179.771 177.584 -0.003 0.000 1.175 187 A CA 1.387 53.406 52.037 -0.030 0.000 0.628 187 A CB -1.028 17.864 19.000 -0.181 0.000 0.814 187 A HN 0.482 nan 8.150 nan 0.000 0.444 188 L N -0.872 120.319 121.223 -0.054 0.000 2.046 188 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 188 L C 3.090 179.935 176.870 -0.042 0.000 1.077 188 L CA 1.078 55.891 54.840 -0.045 0.000 0.747 188 L CB -0.490 41.518 42.059 -0.085 0.000 0.896 188 L HN 0.448 nan 8.230 nan 0.000 0.432 189 A N 0.047 122.834 122.820 -0.055 0.000 1.898 189 A HA -0.158 4.161 4.320 -0.000 0.000 0.216 189 A C 2.168 179.748 177.584 -0.007 0.000 1.181 189 A CA 1.212 53.228 52.037 -0.034 0.000 0.620 189 A CB -0.436 18.539 19.000 -0.043 0.000 0.819 189 A HN 0.253 nan 8.150 nan 0.000 0.442 190 I N 0.077 120.637 120.570 -0.015 0.000 2.226 190 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 190 I C 2.948 179.056 176.117 -0.015 0.000 1.100 190 I CA 1.491 62.734 61.300 -0.095 0.000 1.374 190 I CB -1.573 36.349 38.000 -0.131 0.000 1.057 190 I HN 0.368 nan 8.210 nan 0.000 0.413 191 A N 0.530 123.373 122.820 0.038 0.000 1.933 191 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 191 A C 2.453 179.897 177.584 -0.234 0.000 1.175 191 A CA 1.305 53.378 52.037 0.060 0.000 0.628 191 A CB -0.525 18.574 19.000 0.164 0.000 0.814 191 A HN 0.211 nan 8.150 nan 0.000 0.444 192 R N -0.023 120.384 120.500 -0.154 0.000 2.083 192 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 192 R C 1.933 178.146 176.300 -0.146 0.000 1.137 192 R CA 1.813 57.804 56.100 -0.182 0.000 0.951 192 R CB -0.734 29.516 30.300 -0.082 0.000 0.851 192 R HN 0.652 nan 8.270 nan 0.000 0.434 193 I N -0.063 120.494 120.570 -0.021 0.000 2.252 193 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 193 I C 2.238 178.402 176.117 0.078 0.000 1.102 193 I CA 0.732 62.077 61.300 0.075 0.000 1.385 193 I CB -0.400 37.749 38.000 0.248 0.000 1.064 193 I HN 0.041 nan 8.210 nan 0.000 0.414 194 F N 2.339 122.158 119.950 -0.219 0.000 2.095 194 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 194 F C 2.468 178.148 175.800 -0.200 0.000 1.104 194 F CA 1.801 59.631 58.000 -0.283 0.000 1.232 194 F CB -0.586 38.232 39.000 -0.303 0.000 0.987 194 F HN -0.094 nan 8.300 nan 0.000 0.475 195 K N 0.055 120.060 120.400 -0.657 0.000 2.063 195 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 195 K C 2.160 178.582 176.600 -0.296 0.000 1.048 195 K CA 1.814 57.612 56.287 -0.814 0.000 0.928 195 K CB -0.339 31.491 32.500 -1.116 0.000 0.713 195 K HN 0.234 nan 8.250 nan 0.000 0.442 196 E N 0.824 120.919 120.200 -0.176 0.000 2.085 196 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 196 E C 1.475 178.066 176.600 -0.016 0.000 0.994 196 E CA 1.605 57.966 56.400 -0.064 0.000 0.801 196 E CB 0.165 29.852 29.700 -0.022 0.000 0.743 196 E HN 0.135 nan 8.360 nan 0.000 0.453 197 K N -1.149 119.289 120.400 0.064 0.000 2.314 197 K HA 0.149 4.469 4.320 -0.000 0.000 0.198 197 K C 0.122 176.765 176.600 0.072 0.000 1.045 197 K CA 0.323 56.665 56.287 0.092 0.000 0.988 197 K CB 0.376 33.012 32.500 0.225 0.000 0.783 197 K HN 0.092 nan 8.250 nan 0.000 0.484 198 C N 1.902 121.245 119.300 0.072 0.000 3.495 198 C HA 0.270 4.730 4.460 -0.000 0.000 0.201 198 C C -1.778 173.182 174.990 -0.050 0.000 1.408 198 C CA -1.256 57.784 59.018 0.038 0.000 1.367 198 C CB 0.883 28.771 27.740 0.247 0.000 1.845 198 C HN 0.139 nan 8.230 nan 0.000 0.500 199 P HA -0.136 nan 4.420 nan 0.000 0.213 199 P C 1.412 178.873 177.300 0.268 0.000 1.170 199 P CA 1.802 64.947 63.100 0.074 0.000 0.902 199 P CB 0.050 31.781 31.700 0.051 0.000 0.789 200 W N -0.488 120.859 121.300 0.077 0.000 2.355 200 W HA -0.070 4.590 4.660 -0.000 0.000 0.309 200 W C 2.439 179.028 176.519 0.116 0.000 1.206 200 W CA 1.346 58.751 57.345 0.101 0.000 1.284 200 W CB -2.489 27.045 29.460 0.124 0.000 1.145 200 W HN -0.027 nan 8.180 nan 0.000 0.502 201 T N 0.602 115.374 114.554 0.363 0.000 2.708 201 T HA -0.224 4.126 4.350 -0.000 0.000 0.266 201 T C 1.620 176.373 174.700 0.089 0.000 1.037 201 T CA 1.578 63.838 62.100 0.267 0.000 1.146 201 T CB -0.792 68.282 68.868 0.343 0.000 0.865 201 T HN -0.009 nan 8.240 nan 0.000 0.435 202 F N 1.795 121.595 119.950 -0.250 0.000 2.102 202 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 202 F C 2.468 178.253 175.800 -0.024 0.000 1.105 202 F CA 1.616 59.412 58.000 -0.339 0.000 1.239 202 F CB -0.270 38.384 39.000 -0.576 0.000 0.991 202 F HN 0.177 nan 8.300 nan 0.000 0.474 203 E N 0.040 120.269 120.200 0.048 0.000 2.051 203 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 203 E C 2.261 178.816 176.600 -0.075 0.000 0.991 203 E CA 1.124 57.510 56.400 -0.024 0.000 0.799 203 E CB -0.348 29.404 29.700 0.088 0.000 0.748 203 E HN 0.428 nan 8.360 nan 0.000 0.449 204 A N 0.609 123.461 122.820 0.052 0.000 1.933 204 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 204 A C 2.002 179.645 177.584 0.099 0.000 1.175 204 A CA 1.315 53.430 52.037 0.130 0.000 0.628 204 A CB -0.895 18.250 19.000 0.241 0.000 0.814 204 A HN 0.541 nan 8.150 nan 0.000 0.444 205 F N 0.814 120.684 119.950 -0.132 0.000 2.095 205 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 205 F C 1.853 177.539 175.800 -0.189 0.000 1.104 205 F CA 1.682 59.586 58.000 -0.160 0.000 1.232 205 F CB -0.399 38.480 39.000 -0.202 0.000 0.987 205 F HN 0.144 nan 8.300 nan 0.000 0.475 206 L N -0.066 120.821 121.223 -0.560 0.000 2.093 206 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 206 L C 2.517 179.157 176.870 -0.384 0.000 1.085 206 L CA 1.463 55.950 54.840 -0.588 0.000 0.755 206 L CB -0.724 41.005 42.059 -0.549 0.000 0.904 206 L HN 0.104 nan 8.230 nan 0.000 0.435 207 K N -0.663 119.505 120.400 -0.387 0.000 2.025 207 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 207 K C 1.771 177.989 176.600 -0.637 0.000 1.049 207 K CA 1.703 57.652 56.287 -0.563 0.000 0.933 207 K CB -0.018 31.994 32.500 -0.814 0.000 0.714 207 K HN 0.279 nan 8.250 nan 0.000 0.438 208 Y N -2.051 118.156 120.300 -0.156 0.000 2.589 208 Y HA 0.260 4.810 4.550 -0.000 0.000 0.271 208 Y C 1.836 177.651 175.900 -0.141 0.000 1.107 208 Y CA 0.131 58.147 58.100 -0.140 0.000 1.273 208 Y CB 0.481 38.863 38.460 -0.130 0.000 1.266 208 Y HN -0.026 nan 8.280 nan 0.000 0.504 209 A N -1.246 121.565 122.820 -0.015 0.000 2.167 209 A HA 0.073 4.393 4.320 -0.000 0.000 0.208 209 A C -0.043 177.405 177.584 -0.226 0.000 1.198 209 A CA -0.199 51.817 52.037 -0.034 0.000 0.863 209 A CB -0.593 18.511 19.000 0.173 0.000 0.904 209 A HN 0.307 nan 8.150 nan 0.000 0.484 210 Y N 2.583 122.380 120.300 -0.837 0.000 2.802 210 Y HA 0.071 4.621 4.550 -0.000 0.000 0.333 210 Y C 0.987 176.658 175.900 -0.381 0.000 1.244 210 Y CA 0.325 57.863 58.100 -0.936 0.000 1.558 210 Y CB 0.433 38.253 38.460 -1.067 0.000 1.233 210 Y HN 0.199 nan 8.280 nan 0.000 0.547 211 K N 4.200 124.252 120.400 -0.580 0.000 2.352 211 K HA 0.183 4.503 4.320 -0.000 0.000 0.194 211 K C 1.234 177.382 176.600 -0.752 0.000 1.038 211 K CA 0.436 56.416 56.287 -0.512 0.000 1.023 211 K CB 0.329 32.699 32.500 -0.217 0.000 0.840 211 K HN 0.816 nan 8.250 nan 0.000 0.519 212 G N 1.925 109.935 108.800 -1.315 0.000 2.525 212 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.276 212 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.276 212 G C 0.197 174.606 174.900 -0.818 0.000 1.388 212 G CA 0.138 44.694 45.100 -0.907 0.000 1.050 212 G HN 0.290 nan 8.290 nan 0.000 0.520 213 D N -2.378 117.872 120.400 -0.250 0.000 2.490 213 D HA -0.053 4.587 4.640 -0.000 0.000 0.246 213 D C 1.811 178.165 176.300 0.089 0.000 1.196 213 D CA 0.157 54.108 54.000 -0.082 0.000 0.812 213 D CB -0.213 40.497 40.800 -0.149 0.000 1.191 213 D HN 0.509 nan 8.370 nan 0.000 0.531 214 I N -1.515 119.155 120.570 0.166 0.000 3.228 214 I HA 0.244 4.414 4.170 -0.000 0.000 0.279 214 I C 0.801 176.985 176.117 0.112 0.000 1.221 214 I CA -0.279 61.093 61.300 0.119 0.000 1.458 214 I CB 0.045 38.093 38.000 0.080 0.000 1.105 214 I HN -0.212 nan 8.210 nan 0.000 0.445 215 L N 0.000 121.302 121.223 0.131 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 215 L CB 0.000 41.804 42.059 -0.425 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502