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 2zts_1_A DATA FIRST_RESID 8 DATA SEQUENCE PVRRVKSGIP GFDELIEGGF PEGTTVLLTG GTGTGKTTFA AQFIYKGAEE DATA SEQUENCE YGEPGVFVTL EERARDLRRE XASFGWDFEK YEKEGKIAIV DXXXXXXXXX DATA SEQUENCE XXXXXXXXXX FNVDNFLRYI YRVVKAINAK RLVIDSIPSI ALRLEEERKI DATA SEQUENCE REVLLKLNTI LLEXGVTTIL TTEAPXXXXG KLSRYGIEEF IARGVIVLDL DATA SEQUENCE QEKNIELKRY VLIRKXRETR HSXKKYPFEI GPNGIVVYP 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.297 177.300 -0.004 0.000 1.155 8 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 8 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 9 V N 0.787 120.698 119.914 -0.004 0.000 2.432 9 V HA 0.541 4.661 4.120 -0.000 0.000 0.271 9 V C 0.557 176.648 176.094 -0.005 0.000 1.046 9 V CA -0.441 61.858 62.300 -0.001 0.000 0.945 9 V CB 1.358 33.184 31.823 0.005 0.000 0.992 9 V HN 0.518 nan 8.190 nan 0.000 0.471 10 R N 5.741 126.239 120.500 -0.003 0.000 2.442 10 R HA 0.389 4.729 4.340 -0.000 0.000 0.291 10 R C -0.036 176.262 176.300 -0.003 0.000 1.069 10 R CA -0.115 55.980 56.100 -0.008 0.000 1.022 10 R CB 0.430 30.727 30.300 -0.005 0.000 0.976 10 R HN 0.854 nan 8.270 nan 0.000 0.443 11 R N 3.183 123.670 120.500 -0.022 0.000 2.514 11 R HA 0.348 4.688 4.340 -0.000 0.000 0.301 11 R C -1.061 175.213 176.300 -0.044 0.000 0.962 11 R CA -0.919 55.165 56.100 -0.028 0.000 0.882 11 R CB 2.131 32.394 30.300 -0.062 0.000 1.143 11 R HN 0.317 nan 8.270 nan 0.000 0.452 12 V N 4.234 124.156 119.914 0.013 0.000 2.328 12 V HA 0.185 4.305 4.120 -0.000 0.000 0.278 12 V C 0.287 176.365 176.094 -0.027 0.000 1.021 12 V CA -0.805 61.515 62.300 0.035 0.000 0.838 12 V CB 1.182 33.133 31.823 0.214 0.000 0.999 12 V HN 0.574 nan 8.190 nan 0.000 0.447 13 K N 2.744 122.992 120.400 -0.253 0.000 2.412 13 K HA 0.097 4.417 4.320 -0.000 0.000 0.281 13 K C 1.345 177.872 176.600 -0.121 0.000 1.027 13 K CA 0.317 56.374 56.287 -0.383 0.000 0.989 13 K CB 0.922 32.835 32.500 -0.979 0.000 0.935 13 K HN 0.842 nan 8.250 nan 0.000 0.475 14 S N 2.029 117.705 115.700 -0.040 0.000 2.387 14 S HA -0.051 4.419 4.470 -0.000 0.000 0.226 14 S C 1.502 176.219 174.600 0.194 0.000 1.026 14 S CA 0.662 58.967 58.200 0.175 0.000 0.972 14 S CB -0.293 62.935 63.200 0.048 0.000 0.814 14 S HN 0.965 nan 8.310 nan 0.000 0.477 15 G N 0.696 109.584 108.800 0.146 0.000 2.157 15 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.239 15 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.239 15 G C -0.102 174.775 174.900 -0.037 0.000 0.982 15 G CA 0.121 45.301 45.100 0.134 0.000 0.650 15 G HN 0.575 nan 8.290 nan 0.000 0.527 16 I N 1.940 122.458 120.570 -0.086 0.000 2.390 16 I HA 0.338 4.508 4.170 -0.000 0.000 0.283 16 I C -2.204 173.872 176.117 -0.068 0.000 1.016 16 I CA -2.441 58.752 61.300 -0.177 0.000 1.151 16 I CB 2.006 39.726 38.000 -0.467 0.000 1.293 16 I HN -0.193 nan 8.210 nan 0.000 0.458 17 P HA 0.044 nan 4.420 nan 0.000 0.262 17 P C 0.941 178.204 177.300 -0.062 0.000 1.182 17 P CA 0.834 63.908 63.100 -0.044 0.000 0.761 17 P CB 0.577 32.248 31.700 -0.048 0.000 0.795 18 G N 1.944 110.716 108.800 -0.047 0.000 2.195 18 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.246 18 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.246 18 G C 0.609 175.466 174.900 -0.072 0.000 0.984 18 G CA 0.180 45.239 45.100 -0.068 0.000 0.633 18 G HN 0.518 nan 8.290 nan 0.000 0.525 19 F N 1.313 121.151 119.950 -0.187 0.000 2.437 19 F HA 0.270 4.797 4.527 -0.000 0.000 0.288 19 F C 2.027 177.698 175.800 -0.214 0.000 1.085 19 F CA 1.324 59.205 58.000 -0.198 0.000 1.430 19 F CB 0.251 39.154 39.000 -0.162 0.000 1.120 19 F HN 0.042 nan 8.300 nan 0.000 0.556 20 D N 0.583 120.882 120.400 -0.169 0.000 2.144 20 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 20 D C 1.926 178.047 176.300 -0.298 0.000 0.984 20 D CA 1.292 55.130 54.000 -0.270 0.000 0.834 20 D CB -0.360 40.338 40.800 -0.170 0.000 0.955 20 D HN 0.452 nan 8.370 nan 0.000 0.465 21 E N -0.097 119.961 120.200 -0.237 0.000 2.333 21 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 21 E C 1.802 178.256 176.600 -0.243 0.000 1.007 21 E CA 0.267 56.550 56.400 -0.195 0.000 0.845 21 E CB 0.045 29.663 29.700 -0.138 0.000 0.766 21 E HN 0.288 nan 8.360 nan 0.000 0.507 22 L N 0.428 121.414 121.223 -0.394 0.000 2.418 22 L HA 0.060 4.400 4.340 -0.000 0.000 0.218 22 L C 1.607 178.294 176.870 -0.305 0.000 1.125 22 L CA 0.354 54.959 54.840 -0.391 0.000 0.835 22 L CB -0.074 41.624 42.059 -0.601 0.000 0.953 22 L HN 0.224 nan 8.230 nan 0.000 0.454 23 I N -3.649 116.698 120.570 -0.371 0.000 3.326 23 I HA 0.288 4.458 4.170 -0.000 0.000 0.336 23 I C -0.260 175.749 176.117 -0.181 0.000 1.543 23 I CA -0.399 60.743 61.300 -0.264 0.000 1.013 23 I CB 0.229 37.998 38.000 -0.385 0.000 1.468 23 I HN 0.056 nan 8.210 nan 0.000 0.515 24 E N 1.744 121.860 120.200 -0.140 0.000 2.476 24 E HA -0.259 4.091 4.350 -0.000 0.000 0.251 24 E C 1.229 177.761 176.600 -0.113 0.000 1.130 24 E CA 0.782 57.123 56.400 -0.098 0.000 0.736 24 E CB -1.462 28.203 29.700 -0.057 0.000 1.298 24 E HN 1.140 nan 8.360 nan 0.000 0.400 25 G N -1.750 106.957 108.800 -0.154 0.000 2.238 25 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 25 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 25 G C 0.437 175.220 174.900 -0.194 0.000 0.996 25 G CA 0.109 45.119 45.100 -0.151 0.000 0.632 25 G HN 1.266 nan 8.290 nan 0.000 0.503 26 G N -1.317 107.341 108.800 -0.237 0.000 2.337 26 G HA2 0.527 4.487 3.960 -0.000 0.000 0.298 26 G HA3 0.527 4.487 3.960 -0.000 0.000 0.298 26 G C -0.755 173.994 174.900 -0.252 0.000 1.335 26 G CA -0.326 44.592 45.100 -0.304 0.000 0.875 26 G HN 0.849 nan 8.290 nan 0.000 0.579 27 F N 1.104 121.062 119.950 0.014 0.000 2.538 27 F HA 0.400 4.927 4.527 -0.000 0.000 0.371 27 F C -1.573 174.224 175.800 -0.005 0.000 1.087 27 F CA -1.579 56.425 58.000 0.006 0.000 1.250 27 F CB 0.435 39.447 39.000 0.020 0.000 1.110 27 F HN 0.036 nan 8.300 nan 0.000 0.570 28 P HA -0.024 nan 4.420 nan 0.000 0.268 28 P C -0.262 177.096 177.300 0.096 0.000 1.204 28 P CA -0.169 62.984 63.100 0.090 0.000 0.768 28 P CB 0.424 32.159 31.700 0.058 0.000 0.842 29 E N 2.153 122.394 120.200 0.067 0.000 2.414 29 E HA 0.207 4.557 4.350 -0.000 0.000 0.263 29 E C 1.151 177.777 176.600 0.043 0.000 1.000 29 E CA 0.808 57.245 56.400 0.060 0.000 0.914 29 E CB -0.378 29.343 29.700 0.034 0.000 0.948 29 E HN 0.755 nan 8.360 nan 0.000 0.444 30 G N 3.230 112.055 108.800 0.041 0.000 2.195 30 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 30 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 30 G C 0.346 175.251 174.900 0.008 0.000 0.984 30 G CA 0.289 45.403 45.100 0.022 0.000 0.633 30 G HN 0.609 nan 8.290 nan 0.000 0.525 31 T N 2.162 116.718 114.554 0.003 0.000 2.919 31 T HA 0.483 4.833 4.350 -0.000 0.000 0.302 31 T C 0.490 175.142 174.700 -0.080 0.000 1.031 31 T CA 0.820 62.902 62.100 -0.030 0.000 1.127 31 T CB 1.284 70.138 68.868 -0.024 0.000 0.952 31 T HN 0.218 nan 8.240 nan 0.000 0.540 32 T N 3.433 117.940 114.554 -0.077 0.000 2.743 32 T HA 0.414 4.764 4.350 -0.000 0.000 0.293 32 T C -0.050 174.558 174.700 -0.153 0.000 0.945 32 T CA -0.521 61.514 62.100 -0.109 0.000 1.030 32 T CB 0.495 69.327 68.868 -0.059 0.000 0.912 32 T HN 0.316 nan 8.240 nan 0.000 0.483 33 V N 5.057 124.824 119.914 -0.245 0.000 2.384 33 V HA 0.348 4.468 4.120 -0.000 0.000 0.287 33 V C -0.060 175.898 176.094 -0.227 0.000 1.020 33 V CA -0.962 61.173 62.300 -0.276 0.000 0.850 33 V CB 1.448 32.977 31.823 -0.490 0.000 0.987 33 V HN 0.672 nan 8.190 nan 0.000 0.436 34 L N 6.165 127.291 121.223 -0.161 0.000 2.313 34 L HA 0.464 4.804 4.340 -0.000 0.000 0.282 34 L C -0.519 176.255 176.870 -0.160 0.000 1.092 34 L CA 0.137 54.898 54.840 -0.133 0.000 0.831 34 L CB 0.981 42.985 42.059 -0.092 0.000 1.159 34 L HN 0.638 nan 8.230 nan 0.000 0.442 35 L N 5.434 126.552 121.223 -0.174 0.000 2.294 35 L HA 0.592 4.932 4.340 -0.000 0.000 0.283 35 L C -0.360 176.427 176.870 -0.139 0.000 1.015 35 L CA 0.351 55.060 54.840 -0.218 0.000 0.831 35 L CB 1.438 43.319 42.059 -0.296 0.000 1.217 35 L HN 0.702 nan 8.230 nan 0.000 0.420 36 T N 3.252 117.738 114.554 -0.114 0.000 2.876 36 T HA 0.936 5.286 4.350 -0.000 0.000 0.289 36 T C -0.537 174.140 174.700 -0.037 0.000 1.014 36 T CA 0.001 62.063 62.100 -0.062 0.000 0.986 36 T CB 1.313 70.150 68.868 -0.050 0.000 1.021 36 T HN 1.034 nan 8.240 nan 0.000 0.458 37 G N 1.333 110.125 108.800 -0.014 0.000 2.340 37 G HA2 0.506 4.466 3.960 -0.000 0.000 0.298 37 G HA3 0.506 4.466 3.960 -0.000 0.000 0.298 37 G C -0.173 174.738 174.900 0.018 0.000 1.498 37 G CA -0.165 44.945 45.100 0.016 0.000 0.847 37 G HN 0.944 nan 8.290 nan 0.000 0.594 38 G N -0.666 108.152 108.800 0.030 0.000 2.651 38 G HA2 0.499 4.459 3.960 -0.000 0.000 0.260 38 G HA3 0.499 4.459 3.960 -0.000 0.000 0.260 38 G C 0.497 175.418 174.900 0.035 0.000 1.216 38 G CA 0.344 45.459 45.100 0.024 0.000 0.913 38 G HN 0.914 nan 8.290 nan 0.000 0.535 39 T N 0.077 114.647 114.554 0.027 0.000 2.908 39 T HA 0.365 4.715 4.350 -0.000 0.000 0.301 39 T C 1.495 176.224 174.700 0.049 0.000 1.019 39 T CA 1.511 63.632 62.100 0.035 0.000 1.152 39 T CB 0.563 69.445 68.868 0.023 0.000 0.966 39 T HN 1.827 nan 8.240 nan 0.000 0.540 40 G N 2.734 111.573 108.800 0.065 0.000 2.153 40 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 40 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 40 G C 0.841 175.799 174.900 0.096 0.000 0.994 40 G CA 0.587 45.733 45.100 0.076 0.000 0.698 40 G HN 1.001 nan 8.290 nan 0.000 0.521 41 T N -2.688 111.935 114.554 0.114 0.000 3.100 41 T HA 0.446 4.796 4.350 -0.000 0.000 0.253 41 T C 2.042 176.903 174.700 0.269 0.000 1.118 41 T CA 1.369 63.564 62.100 0.158 0.000 1.058 41 T CB 0.536 69.491 68.868 0.145 0.000 0.953 41 T HN 2.122 nan 8.240 nan 0.000 0.515 42 G N 1.365 110.305 108.800 0.235 0.000 2.148 42 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.157 42 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.157 42 G C 0.685 175.731 174.900 0.243 0.000 1.012 42 G CA 0.105 45.378 45.100 0.289 0.000 0.677 42 G HN 0.476 nan 8.290 nan 0.000 0.506 43 K N -0.255 120.247 120.400 0.171 0.000 2.001 43 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 43 K C 2.527 179.253 176.600 0.210 0.000 1.048 43 K CA 1.775 58.138 56.287 0.127 0.000 0.932 43 K CB -0.307 32.232 32.500 0.066 0.000 0.715 43 K HN 0.260 nan 8.250 nan 0.000 0.437 44 T N 0.935 115.627 114.554 0.231 0.000 2.746 44 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 44 T C 1.946 176.872 174.700 0.377 0.000 1.039 44 T CA 1.766 64.055 62.100 0.315 0.000 1.142 44 T CB -0.321 68.706 68.868 0.265 0.000 0.866 44 T HN 0.281 nan 8.240 nan 0.000 0.444 45 T N 1.480 116.235 114.554 0.336 0.000 2.708 45 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 45 T C 1.536 176.447 174.700 0.352 0.000 1.037 45 T CA 1.011 63.325 62.100 0.356 0.000 1.146 45 T CB -0.556 68.469 68.868 0.261 0.000 0.865 45 T HN 0.383 nan 8.240 nan 0.000 0.435 46 F N 1.771 121.797 119.950 0.128 0.000 2.095 46 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 46 F C 2.493 178.364 175.800 0.119 0.000 1.104 46 F CA 1.286 59.303 58.000 0.028 0.000 1.232 46 F CB -0.307 38.626 39.000 -0.112 0.000 0.987 46 F HN 0.149 nan 8.300 nan 0.000 0.475 47 A N 0.024 123.137 122.820 0.488 0.000 1.930 47 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 47 A C 2.306 180.259 177.584 0.615 0.000 1.175 47 A CA 1.496 53.815 52.037 0.470 0.000 0.627 47 A CB -1.427 17.767 19.000 0.322 0.000 0.815 47 A HN 0.483 nan 8.150 nan 0.000 0.443 48 A N -0.828 122.388 122.820 0.659 0.000 1.902 48 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 48 A C 2.180 179.920 177.584 0.260 0.000 1.181 48 A CA 1.826 54.222 52.037 0.598 0.000 0.623 48 A CB -0.585 18.726 19.000 0.520 0.000 0.818 48 A HN 0.628 nan 8.150 nan 0.000 0.443 49 Q N -1.794 118.025 119.800 0.031 0.000 2.124 49 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 49 Q C 1.820 177.714 176.000 -0.178 0.000 0.977 49 Q CA 1.779 57.331 55.803 -0.419 0.000 0.850 49 Q CB -0.254 28.317 28.738 -0.278 0.000 0.901 49 Q HN 0.715 nan 8.270 nan 0.000 0.429 50 F N 0.485 120.367 119.950 -0.113 0.000 2.134 50 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 50 F C 1.662 177.462 175.800 -0.001 0.000 1.097 50 F CA 1.070 59.053 58.000 -0.028 0.000 1.264 50 F CB -0.138 38.912 39.000 0.083 0.000 1.001 50 F HN 0.061 nan 8.300 nan 0.000 0.479 51 I N -0.252 120.282 120.570 -0.061 0.000 2.202 51 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 51 I C 2.357 178.296 176.117 -0.296 0.000 1.091 51 I CA 1.610 62.812 61.300 -0.164 0.000 1.368 51 I CB -1.667 36.491 38.000 0.263 0.000 1.058 51 I HN 0.266 nan 8.210 nan 0.000 0.410 52 Y N 2.216 122.252 120.300 -0.440 0.000 2.163 52 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 52 Y C 2.488 177.955 175.900 -0.722 0.000 1.136 52 Y CA 1.643 59.281 58.100 -0.770 0.000 1.147 52 Y CB 0.002 37.861 38.460 -1.001 0.000 0.987 52 Y HN -0.036 nan 8.280 nan 0.000 0.509 53 K N 0.042 120.126 120.400 -0.526 0.000 2.211 53 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 53 K C 2.257 178.599 176.600 -0.430 0.000 1.050 53 K CA 0.916 56.906 56.287 -0.495 0.000 0.945 53 K CB -0.955 31.363 32.500 -0.303 0.000 0.732 53 K HN 0.528 nan 8.250 nan 0.000 0.451 54 G N 1.451 110.042 108.800 -0.348 0.000 2.446 54 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 54 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 54 G C 1.689 176.381 174.900 -0.346 0.000 1.168 54 G CA 1.274 46.225 45.100 -0.248 0.000 0.771 54 G HN 0.385 nan 8.290 nan 0.000 0.551 55 A N 0.229 122.715 122.820 -0.557 0.000 1.874 55 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 55 A C 2.185 179.290 177.584 -0.797 0.000 1.189 55 A CA 1.856 53.515 52.037 -0.629 0.000 0.615 55 A CB -0.429 18.126 19.000 -0.741 0.000 0.830 55 A HN 0.414 nan 8.150 nan 0.000 0.443 56 E N -0.500 119.023 120.200 -1.128 0.000 2.047 56 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 56 E C 1.908 178.164 176.600 -0.572 0.000 0.987 56 E CA 1.413 57.194 56.400 -1.032 0.000 0.799 56 E CB -0.076 28.969 29.700 -1.092 0.000 0.752 56 E HN 0.717 nan 8.360 nan 0.000 0.449 57 E N -1.427 118.394 120.200 -0.633 0.000 2.166 57 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 57 E C 0.940 177.136 176.600 -0.674 0.000 0.967 57 E CA 0.308 56.292 56.400 -0.694 0.000 0.840 57 E CB 0.325 29.427 29.700 -0.997 0.000 0.795 57 E HN 0.279 nan 8.360 nan 0.000 0.470 58 Y N -1.013 119.157 120.300 -0.217 0.000 2.481 58 Y HA 0.327 4.877 4.550 -0.000 0.000 0.247 58 Y C 1.239 177.043 175.900 -0.160 0.000 1.151 58 Y CA 0.162 58.164 58.100 -0.164 0.000 1.238 58 Y CB 0.922 39.292 38.460 -0.150 0.000 1.179 58 Y HN 0.048 nan 8.280 nan 0.000 0.524 59 G N 1.124 109.850 108.800 -0.123 0.000 2.258 59 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.274 59 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.274 59 G C -0.137 174.707 174.900 -0.095 0.000 1.021 59 G CA 0.297 45.329 45.100 -0.113 0.000 0.798 59 G HN 0.465 nan 8.290 nan 0.000 0.507 60 E N 0.732 120.865 120.200 -0.111 0.000 2.146 60 E HA 0.362 4.712 4.350 -0.000 0.000 0.282 60 E C -2.381 174.131 176.600 -0.147 0.000 0.989 60 E CA -2.054 54.281 56.400 -0.108 0.000 0.799 60 E CB 1.359 31.000 29.700 -0.098 0.000 1.088 60 E HN 0.165 nan 8.360 nan 0.000 0.397 61 P HA 0.116 nan 4.420 nan 0.000 0.269 61 P C -0.436 176.796 177.300 -0.114 0.000 1.209 61 P CA -0.190 62.847 63.100 -0.105 0.000 0.776 61 P CB 0.877 32.533 31.700 -0.073 0.000 0.876 62 G N 0.501 109.242 108.800 -0.098 0.000 2.696 62 G HA2 0.546 4.506 3.960 -0.000 0.000 0.295 62 G HA3 0.546 4.506 3.960 -0.000 0.000 0.295 62 G C -1.729 173.184 174.900 0.022 0.000 1.398 62 G CA -0.532 44.526 45.100 -0.071 0.000 0.920 62 G HN 0.327 nan 8.290 nan 0.000 0.492 63 V N 1.265 121.209 119.914 0.050 0.000 2.417 63 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 63 V C -1.051 175.153 176.094 0.183 0.000 1.024 63 V CA -0.627 61.737 62.300 0.107 0.000 0.861 63 V CB 1.471 33.313 31.823 0.032 0.000 0.985 63 V HN 0.647 nan 8.190 nan 0.000 0.436 64 F N 5.347 125.384 119.950 0.146 0.000 2.332 64 F HA 0.589 5.116 4.527 -0.000 0.000 0.368 64 F C -0.056 175.837 175.800 0.155 0.000 1.110 64 F CA -0.530 57.575 58.000 0.175 0.000 1.087 64 F CB 1.189 40.329 39.000 0.232 0.000 1.235 64 F HN 0.298 nan 8.300 nan 0.000 0.470 65 V N 4.830 124.758 119.914 0.024 0.000 2.385 65 V HA 0.286 4.406 4.120 -0.000 0.000 0.269 65 V C 0.176 176.366 176.094 0.160 0.000 1.043 65 V CA -0.391 62.005 62.300 0.161 0.000 0.906 65 V CB 1.079 32.984 31.823 0.136 0.000 0.995 65 V HN 0.741 nan 8.190 nan 0.000 0.467 66 T N 5.656 120.422 114.554 0.352 0.000 2.815 66 T HA 0.557 4.907 4.350 -0.000 0.000 0.289 66 T C 0.140 174.982 174.700 0.235 0.000 1.000 66 T CA -0.385 61.912 62.100 0.328 0.000 0.958 66 T CB 0.874 70.014 68.868 0.453 0.000 0.944 66 T HN 0.375 nan 8.240 nan 0.000 0.442 67 L N 4.323 125.640 121.223 0.156 0.000 2.640 67 L HA 0.425 4.765 4.340 -0.000 0.000 0.230 67 L C 2.188 179.081 176.870 0.039 0.000 1.123 67 L CA 0.373 55.252 54.840 0.066 0.000 0.900 67 L CB 0.087 42.107 42.059 -0.065 0.000 1.146 67 L HN 0.653 nan 8.230 nan 0.000 0.484 68 E N 0.638 120.886 120.200 0.080 0.000 2.170 68 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 68 E C 0.456 177.092 176.600 0.059 0.000 0.981 68 E CA 0.547 56.985 56.400 0.064 0.000 0.830 68 E CB 0.614 30.370 29.700 0.093 0.000 0.775 68 E HN 0.659 nan 8.360 nan 0.000 0.470 69 E N -0.001 120.247 120.200 0.078 0.000 2.435 69 E HA 0.355 4.705 4.350 -0.000 0.000 0.272 69 E C -0.410 176.226 176.600 0.060 0.000 1.031 69 E CA -0.977 55.455 56.400 0.053 0.000 0.872 69 E CB 1.310 31.032 29.700 0.037 0.000 1.588 69 E HN -0.148 nan 8.360 nan 0.000 0.460 70 R N -0.206 120.316 120.500 0.036 0.000 2.691 70 R HA 0.674 5.014 4.340 -0.000 0.000 0.259 70 R C 0.625 176.932 176.300 0.012 0.000 1.048 70 R CA -0.043 56.081 56.100 0.041 0.000 1.086 70 R CB 1.060 31.382 30.300 0.036 0.000 1.166 70 R HN 0.624 nan 8.270 nan 0.000 0.526 71 A N 1.218 124.052 122.820 0.023 0.000 1.940 71 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 71 A C 2.224 179.784 177.584 -0.040 0.000 1.176 71 A CA 1.800 53.834 52.037 -0.006 0.000 0.631 71 A CB -0.653 18.373 19.000 0.044 0.000 0.814 71 A HN 0.877 nan 8.150 nan 0.000 0.446 72 R N -0.520 119.972 120.500 -0.014 0.000 2.115 72 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 72 R C 0.945 177.219 176.300 -0.044 0.000 1.111 72 R CA 1.683 57.771 56.100 -0.020 0.000 0.976 72 R CB -0.681 29.617 30.300 -0.003 0.000 0.870 72 R HN 0.382 nan 8.270 nan 0.000 0.445 73 D N 1.327 121.700 120.400 -0.046 0.000 2.117 73 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 73 D C 2.016 178.253 176.300 -0.104 0.000 0.982 73 D CA 0.944 54.910 54.000 -0.058 0.000 0.828 73 D CB -0.152 40.627 40.800 -0.035 0.000 0.967 73 D HN 0.190 nan 8.370 nan 0.000 0.464 74 L N 1.519 122.650 121.223 -0.152 0.000 2.005 74 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 74 L C 2.313 178.987 176.870 -0.327 0.000 1.072 74 L CA 1.587 56.255 54.840 -0.286 0.000 0.744 74 L CB -0.373 41.419 42.059 -0.444 0.000 0.895 74 L HN -0.180 nan 8.230 nan 0.000 0.433 75 R N -0.671 119.671 120.500 -0.264 0.000 2.113 75 R HA -0.234 4.106 4.340 -0.000 0.000 0.244 75 R C 2.499 178.753 176.300 -0.077 0.000 1.142 75 R CA 2.095 58.115 56.100 -0.134 0.000 0.953 75 R CB -0.623 29.666 30.300 -0.018 0.000 0.860 75 R HN 0.423 nan 8.270 nan 0.000 0.438 76 R N 1.646 122.097 120.500 -0.083 0.000 2.070 76 R HA -0.093 4.247 4.340 -0.000 0.000 0.233 76 R C 0.367 176.595 176.300 -0.119 0.000 1.137 76 R CA 1.173 57.227 56.100 -0.077 0.000 0.945 76 R CB -0.060 30.202 30.300 -0.064 0.000 0.845 76 R HN 0.271 nan 8.270 nan 0.000 0.430 80 S N -0.227 115.250 115.700 -0.373 0.000 2.465 80 S HA -0.065 4.405 4.470 -0.000 0.000 0.241 80 S C 0.980 175.217 174.600 -0.604 0.000 1.000 80 S CA 1.775 59.680 58.200 -0.491 0.000 0.964 80 S CB -0.668 62.198 63.200 -0.556 0.000 0.763 80 S HN 0.462 nan 8.310 nan 0.000 0.512 81 F N 1.354 121.021 119.950 -0.473 0.000 2.653 81 F HA 0.508 5.035 4.527 -0.000 0.000 0.304 81 F C 1.872 177.272 175.800 -0.667 0.000 1.092 81 F CA -0.691 56.866 58.000 -0.738 0.000 1.279 81 F CB 0.080 38.132 39.000 -1.581 0.000 1.044 81 F HN 0.341 nan 8.300 nan 0.000 0.564 82 G N -1.160 107.509 108.800 -0.218 0.000 2.176 82 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 82 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 82 G C -0.219 174.759 174.900 0.131 0.000 0.979 82 G CA -0.468 44.620 45.100 -0.020 0.000 0.641 82 G HN 0.140 nan 8.290 nan 0.000 0.530 83 W N 1.427 122.663 121.300 -0.107 0.000 2.332 83 W HA 0.625 5.285 4.660 0.000 0.000 0.306 83 W C -0.295 176.133 176.519 -0.152 0.000 1.149 83 W CA -1.816 55.232 57.345 -0.495 0.000 1.271 83 W CB 0.786 29.673 29.460 -0.954 0.000 1.243 83 W HN 0.055 nan 8.180 nan 0.000 0.459 84 D N 2.924 123.512 120.400 0.313 0.000 2.500 84 D HA 0.086 4.726 4.640 -0.000 0.000 0.219 84 D C 0.701 177.321 176.300 0.533 0.000 1.137 84 D CA -0.323 53.894 54.000 0.361 0.000 0.946 84 D CB 0.030 40.990 40.800 0.267 0.000 1.022 84 D HN 0.125 nan 8.370 nan 0.000 0.518 85 F N 1.722 121.867 119.950 0.325 0.000 2.186 85 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 85 F C 2.341 178.288 175.800 0.245 0.000 1.090 85 F CA 1.173 59.387 58.000 0.356 0.000 1.307 85 F CB 0.214 39.334 39.000 0.198 0.000 1.019 85 F HN 0.473 nan 8.300 nan 0.000 0.489 86 E N 0.496 120.888 120.200 0.320 0.000 2.150 86 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 86 E C 2.141 178.790 176.600 0.081 0.000 0.985 86 E CA 1.330 57.836 56.400 0.176 0.000 0.814 86 E CB -0.538 29.233 29.700 0.118 0.000 0.752 86 E HN 0.387 nan 8.360 nan 0.000 0.466 87 K N 0.459 120.869 120.400 0.016 0.000 2.001 87 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 87 K C 1.747 178.184 176.600 -0.271 0.000 1.050 87 K CA 1.897 58.070 56.287 -0.191 0.000 0.934 87 K CB -0.370 31.917 32.500 -0.355 0.000 0.718 87 K HN 0.242 nan 8.250 nan 0.000 0.443 88 Y N 1.281 121.580 120.300 -0.001 0.000 2.439 88 Y HA -0.043 4.507 4.550 -0.000 0.000 0.292 88 Y C 2.046 177.933 175.900 -0.021 0.000 1.130 88 Y CA 1.093 59.153 58.100 -0.068 0.000 1.254 88 Y CB -0.024 38.314 38.460 -0.204 0.000 1.000 88 Y HN 0.271 nan 8.280 nan 0.000 0.554 89 E N 0.443 120.729 120.200 0.144 0.000 2.077 89 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 89 E C 1.858 178.497 176.600 0.066 0.000 0.989 89 E CA 1.250 57.722 56.400 0.121 0.000 0.800 89 E CB -0.111 29.678 29.700 0.148 0.000 0.746 89 E HN 0.474 nan 8.360 nan 0.000 0.452 90 K N 0.769 121.190 120.400 0.034 0.000 2.155 90 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 90 K C 1.747 178.344 176.600 -0.004 0.000 1.052 90 K CA 0.847 57.140 56.287 0.010 0.000 0.948 90 K CB 0.091 32.587 32.500 -0.006 0.000 0.728 90 K HN 0.126 nan 8.250 nan 0.000 0.448 91 E N -0.070 120.120 120.200 -0.017 0.000 2.478 91 E HA -0.033 4.317 4.350 -0.000 0.000 0.198 91 E C 0.766 177.372 176.600 0.010 0.000 1.046 91 E CA 0.437 56.829 56.400 -0.013 0.000 0.870 91 E CB 0.108 29.794 29.700 -0.024 0.000 0.818 91 E HN 0.472 nan 8.360 nan 0.000 0.527 92 G N 1.948 110.761 108.800 0.022 0.000 2.147 92 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.244 92 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.244 92 G C 0.773 175.681 174.900 0.014 0.000 1.005 92 G CA 0.701 45.812 45.100 0.018 0.000 0.713 92 G HN 0.259 nan 8.290 nan 0.000 0.515 93 K N -1.022 119.398 120.400 0.032 0.000 2.352 93 K HA 0.424 4.744 4.320 -0.000 0.000 0.194 93 K C 0.844 177.432 176.600 -0.020 0.000 1.038 93 K CA 0.466 56.754 56.287 0.001 0.000 1.023 93 K CB 0.461 32.970 32.500 0.015 0.000 0.840 93 K HN 0.498 nan 8.250 nan 0.000 0.519 94 I N 0.467 121.059 120.570 0.037 0.000 2.582 94 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 94 I C -1.186 175.004 176.117 0.122 0.000 1.066 94 I CA -1.001 60.340 61.300 0.068 0.000 1.053 94 I CB 2.191 40.243 38.000 0.087 0.000 1.241 94 I HN -0.144 nan 8.210 nan 0.000 0.421 95 A N 6.998 129.899 122.820 0.135 0.000 2.342 95 A HA 0.848 5.168 4.320 -0.000 0.000 0.323 95 A C -0.853 176.869 177.584 0.230 0.000 1.125 95 A CA -0.488 51.640 52.037 0.152 0.000 0.785 95 A CB 0.965 20.018 19.000 0.089 0.000 1.221 95 A HN 0.637 nan 8.150 nan 0.000 0.463 96 I N 2.482 123.193 120.570 0.234 0.000 2.339 96 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 96 I C -0.687 175.575 176.117 0.242 0.000 0.994 96 I CA -0.760 60.697 61.300 0.261 0.000 1.191 96 I CB 1.769 39.881 38.000 0.186 0.000 1.343 96 I HN 0.283 nan 8.210 nan 0.000 0.458 97 V N 5.464 125.546 119.914 0.279 0.000 2.394 97 V HA 0.283 4.403 4.120 -0.000 0.000 0.282 97 V C -0.027 176.242 176.094 0.292 0.000 1.031 97 V CA -0.516 61.963 62.300 0.299 0.000 0.881 97 V CB 1.517 33.530 31.823 0.316 0.000 0.982 97 V HN 0.613 nan 8.190 nan 0.000 0.451 119 N N 5.539 123.854 118.700 -0.642 0.000 2.558 119 N HA 0.279 5.019 4.740 -0.000 0.000 0.242 119 N C 0.490 175.689 175.510 -0.517 0.000 0.979 119 N CA -0.140 52.671 53.050 -0.398 0.000 0.931 119 N CB 1.867 40.227 38.487 -0.211 0.000 1.122 119 N HN 0.509 nan 8.380 nan 0.000 0.508 120 V N 2.897 122.659 119.914 -0.253 0.000 2.287 120 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 120 V C 1.576 177.699 176.094 0.049 0.000 1.053 120 V CA 1.706 63.995 62.300 -0.018 0.000 1.027 120 V CB -0.216 31.675 31.823 0.113 0.000 0.646 120 V HN 0.605 nan 8.190 nan 0.000 0.447 121 D N -0.329 120.074 120.400 0.005 0.000 2.144 121 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 121 D C 2.060 178.369 176.300 0.014 0.000 0.978 121 D CA 1.297 55.306 54.000 0.016 0.000 0.833 121 D CB -0.363 40.436 40.800 -0.002 0.000 0.961 121 D HN 0.578 nan 8.370 nan 0.000 0.470 122 N N -0.391 118.300 118.700 -0.015 0.000 2.171 122 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 122 N C 1.751 177.299 175.510 0.063 0.000 1.021 122 N CA 0.255 53.307 53.050 0.003 0.000 0.854 122 N CB -0.118 38.340 38.487 -0.047 0.000 0.994 122 N HN 0.081 nan 8.380 nan 0.000 0.426 123 F N 1.671 121.535 119.950 -0.143 0.000 2.065 123 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 123 F C 1.858 177.715 175.800 0.095 0.000 1.112 123 F CA 1.112 59.083 58.000 -0.049 0.000 1.212 123 F CB -0.095 38.818 39.000 -0.146 0.000 0.975 123 F HN -0.066 nan 8.300 nan 0.000 0.476 124 L N 0.894 122.121 121.223 0.007 0.000 2.017 124 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 124 L C 2.528 179.386 176.870 -0.020 0.000 1.073 124 L CA 1.647 56.449 54.840 -0.063 0.000 0.745 124 L CB -1.445 40.636 42.059 0.037 0.000 0.894 124 L HN 0.120 nan 8.230 nan 0.000 0.432 125 R N -1.897 118.618 120.500 0.025 0.000 2.113 125 R HA -0.272 4.068 4.340 -0.000 0.000 0.244 125 R C 2.315 178.684 176.300 0.114 0.000 1.142 125 R CA 2.117 58.253 56.100 0.061 0.000 0.953 125 R CB -0.642 29.691 30.300 0.056 0.000 0.860 125 R HN 0.339 nan 8.270 nan 0.000 0.438 126 Y N 0.828 121.112 120.300 -0.026 0.000 2.200 126 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 126 Y C 2.086 177.951 175.900 -0.059 0.000 1.137 126 Y CA 1.483 59.565 58.100 -0.029 0.000 1.163 126 Y CB -0.021 38.420 38.460 -0.031 0.000 0.988 126 Y HN -0.028 nan 8.280 nan 0.000 0.518 127 I N -1.070 119.419 120.570 -0.136 0.000 2.179 127 I HA -0.361 3.809 4.170 -0.000 0.000 0.242 127 I C 2.142 178.168 176.117 -0.150 0.000 1.088 127 I CA 1.750 62.930 61.300 -0.199 0.000 1.357 127 I CB -0.666 37.182 38.000 -0.254 0.000 1.051 127 I HN 0.271 nan 8.210 nan 0.000 0.409 128 Y N 1.990 122.190 120.300 -0.167 0.000 2.069 128 Y HA -0.356 4.194 4.550 -0.000 0.000 0.278 128 Y C 2.763 178.579 175.900 -0.140 0.000 1.175 128 Y CA 1.797 59.824 58.100 -0.122 0.000 1.134 128 Y CB -0.144 38.266 38.460 -0.083 0.000 0.965 128 Y HN 0.016 nan 8.280 nan 0.000 0.498 129 R N -0.831 119.612 120.500 -0.094 0.000 2.092 129 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 129 R C 2.161 178.275 176.300 -0.309 0.000 1.119 129 R CA 1.556 57.541 56.100 -0.192 0.000 0.970 129 R CB -0.793 29.427 30.300 -0.133 0.000 0.864 129 R HN 0.320 nan 8.270 nan 0.000 0.440 130 V N 0.722 120.397 119.914 -0.398 0.000 2.453 130 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 130 V C 2.456 178.412 176.094 -0.229 0.000 1.048 130 V CA 1.205 63.306 62.300 -0.331 0.000 1.049 130 V CB -0.237 31.365 31.823 -0.368 0.000 0.672 130 V HN 0.060 nan 8.190 nan 0.000 0.457 131 V N -0.232 119.536 119.914 -0.242 0.000 2.332 131 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 131 V C 2.655 178.607 176.094 -0.238 0.000 1.055 131 V CA 1.766 63.941 62.300 -0.210 0.000 1.038 131 V CB -0.603 31.097 31.823 -0.205 0.000 0.651 131 V HN 0.452 nan 8.190 nan 0.000 0.450 132 K N 0.366 120.559 120.400 -0.345 0.000 1.984 132 K HA -0.049 4.271 4.320 -0.000 0.000 0.209 132 K C 2.360 178.850 176.600 -0.184 0.000 1.046 132 K CA 1.639 57.745 56.287 -0.303 0.000 0.934 132 K CB -1.188 31.067 32.500 -0.407 0.000 0.717 132 K HN 0.425 nan 8.250 nan 0.000 0.438 133 A N 1.796 124.513 122.820 -0.173 0.000 1.985 133 A HA -0.203 4.117 4.320 -0.000 0.000 0.223 133 A C 2.018 179.548 177.584 -0.089 0.000 1.189 133 A CA 2.262 54.230 52.037 -0.116 0.000 0.658 133 A CB -0.787 18.142 19.000 -0.117 0.000 0.820 133 A HN 0.540 nan 8.150 nan 0.000 0.464 134 I N -6.221 114.292 120.570 -0.096 0.000 3.974 134 I HA 0.264 4.434 4.170 -0.000 0.000 0.334 134 I C -0.136 175.938 176.117 -0.071 0.000 1.437 134 I CA -0.176 61.083 61.300 -0.068 0.000 1.113 134 I CB -0.041 37.928 38.000 -0.052 0.000 1.063 134 I HN 0.158 nan 8.210 nan 0.000 0.400 135 N N 2.113 120.761 118.700 -0.087 0.000 2.727 135 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 135 N C 0.492 175.955 175.510 -0.078 0.000 1.048 135 N CA 0.918 53.918 53.050 -0.082 0.000 0.714 135 N CB -1.003 37.447 38.487 -0.062 0.000 0.959 135 N HN 0.732 nan 8.380 nan 0.000 0.544 136 A N 0.367 123.134 122.820 -0.088 0.000 2.540 136 A HA 0.032 4.352 4.320 -0.000 0.000 0.239 136 A C 1.308 178.853 177.584 -0.065 0.000 1.061 136 A CA 0.506 52.498 52.037 -0.076 0.000 0.758 136 A CB 0.437 19.394 19.000 -0.072 0.000 0.991 136 A HN 0.357 nan 8.150 nan 0.000 0.502 137 K N 0.902 121.264 120.400 -0.064 0.000 2.354 137 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 137 K C 0.255 176.839 176.600 -0.028 0.000 1.045 137 K CA 0.541 56.802 56.287 -0.044 0.000 1.026 137 K CB 0.325 32.796 32.500 -0.048 0.000 0.866 137 K HN 0.705 nan 8.250 nan 0.000 0.530 138 R N 0.824 121.284 120.500 -0.067 0.000 2.670 138 R HA 0.482 4.822 4.340 -0.000 0.000 0.289 138 R C -1.392 174.920 176.300 0.019 0.000 0.965 138 R CA -0.906 55.164 56.100 -0.050 0.000 0.899 138 R CB 1.815 31.871 30.300 -0.406 0.000 1.173 138 R HN -0.129 nan 8.270 nan 0.000 0.456 139 L N 1.521 122.824 121.223 0.134 0.000 2.445 139 L HA 0.573 4.913 4.340 -0.000 0.000 0.262 139 L C -1.626 175.308 176.870 0.107 0.000 0.974 139 L CA -0.708 54.179 54.840 0.078 0.000 0.822 139 L CB 2.516 44.588 42.059 0.023 0.000 1.339 139 L HN 0.389 nan 8.230 nan 0.000 0.409 140 V N 5.560 125.468 119.914 -0.010 0.000 2.656 140 V HA 0.571 4.691 4.120 -0.000 0.000 0.307 140 V C -0.524 175.434 176.094 -0.227 0.000 1.051 140 V CA -0.397 61.811 62.300 -0.153 0.000 0.893 140 V CB 2.085 33.692 31.823 -0.359 0.000 0.999 140 V HN 0.622 nan 8.190 nan 0.000 0.426 141 I N 3.483 123.958 120.570 -0.158 0.000 2.411 141 I HA 0.423 4.593 4.170 -0.000 0.000 0.284 141 I C -1.233 174.832 176.117 -0.087 0.000 1.012 141 I CA -0.256 60.997 61.300 -0.078 0.000 1.119 141 I CB 1.802 39.830 38.000 0.048 0.000 1.261 141 I HN 0.539 nan 8.210 nan 0.000 0.448 142 D N 5.469 125.807 120.400 -0.103 0.000 2.446 142 D HA 0.461 5.101 4.640 -0.000 0.000 0.251 142 D C -0.724 175.613 176.300 0.062 0.000 1.137 142 D CA -0.062 53.925 54.000 -0.022 0.000 0.890 142 D CB 1.090 41.883 40.800 -0.012 0.000 1.071 142 D HN 0.544 nan 8.370 nan 0.000 0.528 143 S N 1.903 117.633 115.700 0.049 0.000 2.651 143 S HA 0.447 4.917 4.470 -0.000 0.000 0.279 143 S C 1.259 175.882 174.600 0.037 0.000 1.148 143 S CA -0.825 57.397 58.200 0.036 0.000 0.837 143 S CB 0.806 64.028 63.200 0.037 0.000 1.138 143 S HN 0.214 nan 8.310 nan 0.000 0.478 144 I N 1.125 121.728 120.570 0.054 0.000 2.127 144 I HA -0.053 4.117 4.170 -0.000 0.000 0.241 144 I C -0.934 175.247 176.117 0.106 0.000 1.075 144 I CA 1.186 62.535 61.300 0.082 0.000 1.334 144 I CB -1.214 36.855 38.000 0.115 0.000 1.040 144 I HN 0.520 nan 8.210 nan 0.000 0.405 145 P HA -0.194 nan 4.420 nan 0.000 0.215 145 P C 1.845 179.169 177.300 0.041 0.000 1.153 145 P CA 2.044 65.243 63.100 0.165 0.000 0.853 145 P CB -0.186 31.555 31.700 0.068 0.000 0.788 146 S N -0.873 114.818 115.700 -0.015 0.000 2.383 146 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 146 S C 1.973 176.436 174.600 -0.230 0.000 1.030 146 S CA 1.217 59.363 58.200 -0.089 0.000 1.002 146 S CB -1.631 61.536 63.200 -0.054 0.000 0.829 146 S HN 0.054 nan 8.310 nan 0.000 0.467 147 I N 2.272 122.693 120.570 -0.248 0.000 2.163 147 I HA -0.117 4.053 4.170 -0.000 0.000 0.240 147 I C 3.164 179.056 176.117 -0.376 0.000 1.081 147 I CA 1.224 62.254 61.300 -0.450 0.000 1.353 147 I CB -0.810 37.031 38.000 -0.266 0.000 1.054 147 I HN 0.448 nan 8.210 nan 0.000 0.407 148 A N 0.880 123.586 122.820 -0.189 0.000 1.933 148 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 148 A C 2.256 179.756 177.584 -0.140 0.000 1.175 148 A CA 1.385 53.313 52.037 -0.181 0.000 0.628 148 A CB -0.872 18.006 19.000 -0.204 0.000 0.814 148 A HN 0.417 nan 8.150 nan 0.000 0.444 149 L N -1.403 119.759 121.223 -0.101 0.000 2.362 149 L HA -0.075 4.265 4.340 -0.000 0.000 0.219 149 L C 2.497 179.290 176.870 -0.129 0.000 1.134 149 L CA 0.796 55.591 54.840 -0.076 0.000 0.807 149 L CB -0.256 41.776 42.059 -0.046 0.000 0.927 149 L HN 0.320 nan 8.230 nan 0.000 0.447 150 R N -0.599 119.753 120.500 -0.246 0.000 2.276 150 R HA 0.170 4.510 4.340 -0.000 0.000 0.196 150 R C 0.432 176.629 176.300 -0.171 0.000 0.961 150 R CA -0.089 55.844 56.100 -0.278 0.000 1.024 150 R CB 0.078 30.017 30.300 -0.602 0.000 0.940 150 R HN 0.233 nan 8.270 nan 0.000 0.480 151 L N 0.912 122.048 121.223 -0.145 0.000 2.473 151 L HA 0.029 4.369 4.340 -0.000 0.000 0.268 151 L C 1.531 178.392 176.870 -0.015 0.000 1.215 151 L CA -0.040 54.779 54.840 -0.036 0.000 0.823 151 L CB 0.458 42.488 42.059 -0.048 0.000 1.099 151 L HN 0.102 nan 8.230 nan 0.000 0.483 152 E N 0.775 120.982 120.200 0.012 0.000 2.058 152 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 152 E C -0.252 176.344 176.600 -0.008 0.000 0.997 152 E CA 1.294 57.698 56.400 0.006 0.000 0.801 152 E CB 0.061 29.769 29.700 0.013 0.000 0.746 152 E HN 0.593 nan 8.360 nan 0.000 0.450 153 E N 0.644 120.835 120.200 -0.015 0.000 2.182 153 E HA 0.114 4.464 4.350 -0.000 0.000 0.258 153 E C -0.075 176.494 176.600 -0.051 0.000 0.879 153 E CA -0.184 56.201 56.400 -0.025 0.000 0.754 153 E CB 1.716 31.404 29.700 -0.020 0.000 1.162 153 E HN 0.130 nan 8.360 nan 0.000 0.419 154 E N 3.544 123.712 120.200 -0.054 0.000 2.114 154 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 154 E C 1.877 178.367 176.600 -0.182 0.000 1.008 154 E CA 1.541 57.885 56.400 -0.095 0.000 0.810 154 E CB 0.142 29.831 29.700 -0.017 0.000 0.739 154 E HN 0.452 nan 8.360 nan 0.000 0.456 155 R N 0.229 120.658 120.500 -0.118 0.000 2.285 155 R HA -0.078 4.262 4.340 -0.000 0.000 0.213 155 R C 1.175 177.396 176.300 -0.132 0.000 1.068 155 R CA 0.749 56.769 56.100 -0.134 0.000 1.004 155 R CB -0.057 30.212 30.300 -0.051 0.000 0.873 155 R HN -0.069 nan 8.270 nan 0.000 0.467 156 K N 1.110 121.445 120.400 -0.107 0.000 2.515 156 K HA -0.060 4.260 4.320 -0.000 0.000 0.196 156 K C 1.621 178.156 176.600 -0.109 0.000 1.038 156 K CA 0.185 56.423 56.287 -0.081 0.000 0.967 156 K CB -0.465 32.008 32.500 -0.044 0.000 0.780 156 K HN 0.194 nan 8.250 nan 0.000 0.483 157 I N 1.763 122.211 120.570 -0.203 0.000 2.381 157 I HA -0.304 3.866 4.170 -0.000 0.000 0.255 157 I C 2.347 178.380 176.117 -0.140 0.000 1.140 157 I CA 1.282 62.444 61.300 -0.232 0.000 1.404 157 I CB -0.192 37.490 38.000 -0.529 0.000 1.075 157 I HN 0.145 nan 8.210 nan 0.000 0.433 158 R N 0.379 120.806 120.500 -0.121 0.000 2.070 158 R HA -0.230 4.110 4.340 -0.000 0.000 0.232 158 R C 2.141 178.421 176.300 -0.034 0.000 1.138 158 R CA 2.110 58.173 56.100 -0.062 0.000 0.936 158 R CB -0.304 29.961 30.300 -0.057 0.000 0.839 158 R HN 0.342 nan 8.270 nan 0.000 0.429 159 E N -0.172 120.008 120.200 -0.033 0.000 2.110 159 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 159 E C 1.937 178.540 176.600 0.005 0.000 0.988 159 E CA 1.451 57.843 56.400 -0.014 0.000 0.804 159 E CB -0.009 29.683 29.700 -0.013 0.000 0.745 159 E HN 0.154 nan 8.360 nan 0.000 0.458 160 V N 0.684 120.602 119.914 0.006 0.000 2.427 160 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 160 V C 2.148 178.273 176.094 0.053 0.000 1.051 160 V CA 1.374 63.700 62.300 0.043 0.000 1.048 160 V CB -0.376 31.477 31.823 0.050 0.000 0.666 160 V HN 0.255 nan 8.190 nan 0.000 0.456 161 L N -0.828 120.413 121.223 0.030 0.000 2.056 161 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 161 L C 2.364 179.262 176.870 0.046 0.000 1.078 161 L CA 1.394 56.263 54.840 0.047 0.000 0.749 161 L CB -0.445 41.642 42.059 0.047 0.000 0.901 161 L HN 0.291 nan 8.230 nan 0.000 0.433 162 L N -0.486 120.756 121.223 0.031 0.000 2.046 162 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 162 L C 2.558 179.444 176.870 0.028 0.000 1.077 162 L CA 1.379 56.234 54.840 0.026 0.000 0.747 162 L CB -0.464 41.600 42.059 0.009 0.000 0.896 162 L HN 0.187 nan 8.230 nan 0.000 0.432 163 K N -0.104 120.315 120.400 0.031 0.000 2.097 163 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 163 K C 1.991 178.617 176.600 0.043 0.000 1.049 163 K CA 1.249 57.556 56.287 0.033 0.000 0.933 163 K CB -0.219 32.305 32.500 0.041 0.000 0.717 163 K HN 0.103 nan 8.250 nan 0.000 0.442 164 L N 1.276 122.536 121.223 0.063 0.000 2.109 164 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 164 L C 1.815 178.714 176.870 0.049 0.000 1.086 164 L CA 1.679 56.561 54.840 0.070 0.000 0.760 164 L CB -0.614 41.506 42.059 0.101 0.000 0.910 164 L HN 0.093 nan 8.230 nan 0.000 0.437 165 N N -0.815 117.911 118.700 0.045 0.000 2.104 165 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 165 N C 1.652 177.180 175.510 0.029 0.000 1.024 165 N CA 2.216 55.288 53.050 0.037 0.000 0.853 165 N CB -0.377 38.134 38.487 0.041 0.000 1.008 165 N HN 0.460 nan 8.380 nan 0.000 0.424 166 T N 0.698 115.266 114.554 0.023 0.000 2.720 166 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 166 T C 1.885 176.592 174.700 0.012 0.000 1.037 166 T CA 1.639 63.747 62.100 0.013 0.000 1.144 166 T CB -0.454 68.415 68.868 0.001 0.000 0.864 166 T HN 0.560 nan 8.240 nan 0.000 0.444 167 I N -0.595 119.986 120.570 0.017 0.000 2.439 167 I HA 0.054 4.224 4.170 -0.000 0.000 0.251 167 I C 2.099 178.255 176.117 0.064 0.000 1.139 167 I CA 1.155 62.476 61.300 0.036 0.000 1.438 167 I CB -0.679 37.346 38.000 0.041 0.000 1.085 167 I HN 0.102 nan 8.210 nan 0.000 0.427 168 L N 0.121 121.371 121.223 0.045 0.000 2.083 168 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 168 L C 2.567 179.457 176.870 0.035 0.000 1.083 168 L CA 0.882 55.744 54.840 0.037 0.000 0.752 168 L CB -0.544 41.528 42.059 0.023 0.000 0.899 168 L HN 0.306 nan 8.230 nan 0.000 0.433 169 L N -0.070 121.172 121.223 0.031 0.000 2.027 169 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 169 L C 1.621 178.513 176.870 0.035 0.000 1.074 169 L CA 1.223 56.079 54.840 0.027 0.000 0.745 169 L CB -0.828 41.245 42.059 0.022 0.000 0.898 169 L HN 0.218 nan 8.230 nan 0.000 0.433 173 V N -2.051 117.868 119.914 0.008 0.000 3.262 173 V HA 0.861 4.981 4.120 -0.000 0.000 0.313 173 V C 0.267 176.378 176.094 0.029 0.000 1.070 173 V CA -0.569 61.739 62.300 0.012 0.000 1.049 173 V CB 1.340 33.162 31.823 -0.001 0.000 1.157 173 V HN 0.062 nan 8.190 nan 0.000 0.454 174 T N 2.196 116.788 114.554 0.064 0.000 2.728 174 T HA 0.526 4.876 4.350 -0.000 0.000 0.296 174 T C -0.046 174.722 174.700 0.113 0.000 0.940 174 T CA 0.030 62.182 62.100 0.086 0.000 1.013 174 T CB 0.443 69.421 68.868 0.182 0.000 0.912 174 T HN 0.972 nan 8.240 nan 0.000 0.484 175 T N 4.034 118.567 114.554 -0.034 0.000 2.841 175 T HA 0.562 4.912 4.350 -0.000 0.000 0.283 175 T C -0.086 174.476 174.700 -0.230 0.000 1.000 175 T CA -0.596 61.472 62.100 -0.053 0.000 0.977 175 T CB 1.087 69.927 68.868 -0.046 0.000 0.979 175 T HN 0.436 nan 8.240 nan 0.000 0.446 176 I N 3.699 124.134 120.570 -0.226 0.000 2.330 176 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 176 I C -0.512 175.508 176.117 -0.162 0.000 1.001 176 I CA -0.762 60.360 61.300 -0.296 0.000 1.193 176 I CB 1.077 38.857 38.000 -0.367 0.000 1.345 176 I HN 0.342 nan 8.210 nan 0.000 0.461 177 L N 5.986 127.125 121.223 -0.139 0.000 2.307 177 L HA 0.471 4.811 4.340 -0.000 0.000 0.282 177 L C 0.528 177.349 176.870 -0.083 0.000 1.051 177 L CA -0.595 54.196 54.840 -0.081 0.000 0.804 177 L CB 1.492 43.526 42.059 -0.042 0.000 1.197 177 L HN 0.572 nan 8.230 nan 0.000 0.431 178 T N -1.120 113.402 114.554 -0.054 0.000 2.867 178 T HA 0.580 4.930 4.350 -0.000 0.000 0.282 178 T C -0.214 174.479 174.700 -0.012 0.000 1.000 178 T CA -0.562 61.513 62.100 -0.041 0.000 1.042 178 T CB 2.045 70.904 68.868 -0.016 0.000 0.973 178 T HN 0.614 nan 8.240 nan 0.000 0.465 179 T N 0.877 115.420 114.554 -0.018 0.000 2.841 179 T HA 0.547 4.897 4.350 -0.000 0.000 0.296 179 T C -1.897 172.788 174.700 -0.024 0.000 1.166 179 T CA -0.712 61.384 62.100 -0.007 0.000 1.007 179 T CB 2.014 70.886 68.868 0.006 0.000 1.253 179 T HN 0.890 nan 8.240 nan 0.000 0.511 180 E N 0.926 121.102 120.200 -0.041 0.000 2.316 180 E HA 0.648 4.998 4.350 -0.000 0.000 0.254 180 E C -1.471 175.083 176.600 -0.077 0.000 0.902 180 E CA -0.711 55.664 56.400 -0.042 0.000 0.801 180 E CB 1.045 30.730 29.700 -0.025 0.000 1.270 180 E HN 0.776 nan 8.360 nan 0.000 0.414 181 A N 4.814 127.597 122.820 -0.061 0.000 2.386 181 A HA 0.742 5.062 4.320 -0.000 0.000 0.311 181 A C -2.472 175.092 177.584 -0.033 0.000 1.068 181 A CA -1.499 50.499 52.037 -0.065 0.000 0.743 181 A CB 0.801 19.761 19.000 -0.067 0.000 1.258 181 A HN 0.537 nan 8.150 nan 0.000 0.429 188 K N 0.477 120.873 120.400 -0.007 0.000 2.368 188 K HA 0.395 4.715 4.320 -0.000 0.000 0.282 188 K C 0.650 177.242 176.600 -0.014 0.000 1.035 188 K CA -0.542 55.739 56.287 -0.009 0.000 0.973 188 K CB 1.986 34.477 32.500 -0.014 0.000 0.957 188 K HN 0.285 nan 8.250 nan 0.000 0.474 189 L N 2.520 123.735 121.223 -0.014 0.000 2.201 189 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 189 L C 0.391 177.245 176.870 -0.027 0.000 1.105 189 L CA 1.483 56.310 54.840 -0.021 0.000 0.775 189 L CB -0.134 41.907 42.059 -0.031 0.000 0.913 189 L HN 0.986 nan 8.230 nan 0.000 0.440 190 S N -3.030 112.655 115.700 -0.025 0.000 2.661 190 S HA 0.376 4.846 4.470 -0.000 0.000 0.285 190 S C 0.719 175.270 174.600 -0.082 0.000 1.138 190 S CA -0.636 57.544 58.200 -0.034 0.000 0.855 190 S CB 1.612 64.816 63.200 0.007 0.000 1.136 190 S HN 0.132 nan 8.310 nan 0.000 0.484 191 R N -0.561 119.839 120.500 -0.168 0.000 2.073 191 R HA 0.027 4.367 4.340 -0.000 0.000 0.229 191 R C 0.752 176.772 176.300 -0.468 0.000 1.120 191 R CA 1.589 57.454 56.100 -0.392 0.000 0.967 191 R CB -0.361 29.551 30.300 -0.646 0.000 0.862 191 R HN 0.793 nan 8.270 nan 0.000 0.436 192 Y N -1.193 119.121 120.300 0.024 0.000 2.449 192 Y HA 0.358 4.908 4.550 -0.000 0.000 0.254 192 Y C 1.310 177.241 175.900 0.052 0.000 1.140 192 Y CA 0.219 58.337 58.100 0.030 0.000 1.272 192 Y CB 0.972 39.447 38.460 0.026 0.000 1.114 192 Y HN 0.355 nan 8.280 nan 0.000 0.525 193 G N 0.736 109.631 108.800 0.159 0.000 2.153 193 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 193 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 193 G C 0.702 175.775 174.900 0.288 0.000 0.994 193 G CA 1.076 46.285 45.100 0.182 0.000 0.698 193 G HN 0.491 nan 8.290 nan 0.000 0.521 194 I N -1.212 119.526 120.570 0.281 0.000 4.338 194 I HA 0.160 4.330 4.170 -0.000 0.000 0.315 194 I C 2.206 178.512 176.117 0.315 0.000 1.262 194 I CA 0.456 61.950 61.300 0.323 0.000 1.298 194 I CB 0.021 38.124 38.000 0.172 0.000 1.257 194 I HN 0.062 nan 8.210 nan 0.000 0.444 195 E N 1.954 122.275 120.200 0.202 0.000 2.097 195 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 195 E C 1.943 178.587 176.600 0.074 0.000 1.000 195 E CA 1.744 58.219 56.400 0.126 0.000 0.804 195 E CB -0.230 29.525 29.700 0.093 0.000 0.740 195 E HN 0.511 nan 8.360 nan 0.000 0.454 196 E N 0.434 120.642 120.200 0.014 0.000 2.265 196 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 196 E C 1.432 177.890 176.600 -0.235 0.000 0.996 196 E CA 0.881 57.193 56.400 -0.146 0.000 0.832 196 E CB -0.422 29.126 29.700 -0.254 0.000 0.756 196 E HN 0.365 nan 8.360 nan 0.000 0.491 197 F N 1.545 121.502 119.950 0.012 0.000 2.748 197 F HA 0.131 4.658 4.527 -0.000 0.000 0.299 197 F C 2.081 177.885 175.800 0.007 0.000 1.154 197 F CA 0.600 58.606 58.000 0.010 0.000 1.446 197 F CB -0.155 38.853 39.000 0.014 0.000 1.112 197 F HN 0.068 nan 8.300 nan 0.000 0.584 198 I N -2.853 117.792 120.570 0.126 0.000 3.974 198 I HA 0.578 4.748 4.170 -0.000 0.000 0.334 198 I C 0.357 176.485 176.117 0.019 0.000 1.437 198 I CA -0.380 60.964 61.300 0.074 0.000 1.113 198 I CB -0.198 37.846 38.000 0.073 0.000 1.063 198 I HN -0.129 nan 8.210 nan 0.000 0.400 199 A N 1.315 124.126 122.820 -0.014 0.000 2.355 199 A HA 0.749 5.069 4.320 -0.000 0.000 0.324 199 A C 0.515 178.067 177.584 -0.053 0.000 1.117 199 A CA -0.785 51.224 52.037 -0.047 0.000 0.785 199 A CB 1.109 20.066 19.000 -0.072 0.000 1.254 199 A HN 0.282 nan 8.150 nan 0.000 0.453 200 R N 1.054 121.522 120.500 -0.053 0.000 2.432 200 R HA 0.236 4.576 4.340 -0.000 0.000 0.260 200 R C 0.388 176.654 176.300 -0.057 0.000 0.935 200 R CA 0.639 56.712 56.100 -0.045 0.000 1.080 200 R CB 0.826 31.112 30.300 -0.024 0.000 1.155 200 R HN 0.761 nan 8.270 nan 0.000 0.531 201 G N 0.020 108.772 108.800 -0.080 0.000 2.659 201 G HA2 0.515 4.475 3.960 -0.000 0.000 0.296 201 G HA3 0.515 4.475 3.960 -0.000 0.000 0.296 201 G C -1.396 173.444 174.900 -0.100 0.000 1.369 201 G CA -0.307 44.740 45.100 -0.088 0.000 0.937 201 G HN -0.077 nan 8.290 nan 0.000 0.485 202 V N 1.646 121.505 119.914 -0.092 0.000 2.623 202 V HA 0.529 4.649 4.120 -0.000 0.000 0.304 202 V C -0.531 175.529 176.094 -0.057 0.000 1.054 202 V CA -0.555 61.695 62.300 -0.083 0.000 0.882 202 V CB 1.683 33.463 31.823 -0.072 0.000 1.002 202 V HN 0.679 nan 8.190 nan 0.000 0.424 203 I N 4.396 124.920 120.570 -0.078 0.000 2.436 203 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 203 I C -0.710 175.356 176.117 -0.085 0.000 1.010 203 I CA -0.912 60.352 61.300 -0.061 0.000 1.098 203 I CB 2.225 40.130 38.000 -0.158 0.000 1.266 203 I HN 0.287 nan 8.210 nan 0.000 0.434 204 V N 7.183 127.092 119.914 -0.008 0.000 2.398 204 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 204 V C 0.002 176.131 176.094 0.058 0.000 1.026 204 V CA -0.534 61.774 62.300 0.012 0.000 0.868 204 V CB 1.662 33.513 31.823 0.046 0.000 0.982 204 V HN 0.466 nan 8.190 nan 0.000 0.443 205 L N 4.138 125.395 121.223 0.056 0.000 2.334 205 L HA 0.763 5.103 4.340 -0.000 0.000 0.276 205 L C -0.694 176.290 176.870 0.189 0.000 1.014 205 L CA -0.363 54.586 54.840 0.181 0.000 0.815 205 L CB 1.941 44.098 42.059 0.163 0.000 1.268 205 L HN 0.553 nan 8.230 nan 0.000 0.428 206 D N 1.819 122.372 120.400 0.255 0.000 2.583 206 D HA 0.586 5.226 4.640 -0.000 0.000 0.248 206 D C -1.479 174.923 176.300 0.171 0.000 1.209 206 D CA -0.332 53.780 54.000 0.188 0.000 0.848 206 D CB 2.575 43.488 40.800 0.188 0.000 1.431 206 D HN 0.265 nan 8.370 nan 0.000 0.436 207 L N 2.120 123.419 121.223 0.127 0.000 2.343 207 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 207 L C 0.109 177.057 176.870 0.129 0.000 0.996 207 L CA -0.523 54.377 54.840 0.100 0.000 0.831 207 L CB 1.907 43.996 42.059 0.050 0.000 1.232 207 L HN 0.248 nan 8.230 nan 0.000 0.413 208 Q N 1.357 121.280 119.800 0.205 0.000 2.215 208 Q HA 0.366 4.706 4.340 -0.000 0.000 0.256 208 Q C -0.983 175.089 176.000 0.120 0.000 0.972 208 Q CA -0.915 54.994 55.803 0.175 0.000 0.889 208 Q CB 1.949 30.836 28.738 0.249 0.000 1.281 208 Q HN 0.423 nan 8.270 nan 0.000 0.456 209 E N 2.459 122.704 120.200 0.075 0.000 2.167 209 E HA 0.292 4.642 4.350 -0.000 0.000 0.284 209 E C -1.009 175.622 176.600 0.051 0.000 1.016 209 E CA -0.189 56.240 56.400 0.049 0.000 0.817 209 E CB 0.893 30.610 29.700 0.028 0.000 1.080 209 E HN 0.185 nan 8.360 nan 0.000 0.397 210 K N 3.792 124.220 120.400 0.046 0.000 2.545 210 K HA 0.116 4.436 4.320 -0.000 0.000 0.291 210 K C -0.860 175.757 176.600 0.029 0.000 1.093 210 K CA -0.248 56.064 56.287 0.043 0.000 1.012 210 K CB 0.445 32.989 32.500 0.073 0.000 1.354 210 K HN 0.392 nan 8.250 nan 0.000 0.460 211 N N 2.289 121.000 118.700 0.018 0.000 2.336 211 N HA 0.020 4.760 4.740 -0.000 0.000 0.177 211 N C 1.376 176.893 175.510 0.012 0.000 1.018 211 N CA 1.386 54.445 53.050 0.015 0.000 0.878 211 N CB 0.327 38.819 38.487 0.010 0.000 0.997 211 N HN 0.669 nan 8.380 nan 0.000 0.433 212 I N -1.940 118.635 120.570 0.009 0.000 3.966 212 I HA 0.386 4.556 4.170 -0.000 0.000 0.324 212 I C -0.090 176.030 176.117 0.006 0.000 1.517 212 I CA -0.352 60.952 61.300 0.007 0.000 1.117 212 I CB 0.392 38.394 38.000 0.004 0.000 1.190 212 I HN -0.182 nan 8.210 nan 0.000 0.466 213 E N 1.370 121.574 120.200 0.008 0.000 2.244 213 E HA 0.606 4.956 4.350 -0.000 0.000 0.266 213 E C -1.194 175.411 176.600 0.009 0.000 0.914 213 E CA -0.909 55.493 56.400 0.003 0.000 0.794 213 E CB 1.767 31.464 29.700 -0.005 0.000 1.210 213 E HN 0.312 nan 8.360 nan 0.000 0.414 214 L N 3.752 124.975 121.223 -0.000 0.000 2.275 214 L HA 0.427 4.767 4.340 -0.000 0.000 0.288 214 L C -0.020 176.831 176.870 -0.033 0.000 1.046 214 L CA -0.334 54.507 54.840 0.002 0.000 0.805 214 L CB 1.073 43.132 42.059 0.000 0.000 1.193 214 L HN 0.430 nan 8.230 nan 0.000 0.426 215 K N 3.792 124.173 120.400 -0.031 0.000 2.316 215 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 215 K C -0.789 175.628 176.600 -0.306 0.000 0.934 215 K CA -0.829 55.352 56.287 -0.177 0.000 0.802 215 K CB 1.710 34.111 32.500 -0.164 0.000 1.171 215 K HN 0.515 nan 8.250 nan 0.000 0.426 216 R N 2.671 122.856 120.500 -0.525 0.000 2.357 216 R HA 0.290 4.630 4.340 -0.000 0.000 0.296 216 R C -0.955 174.925 176.300 -0.699 0.000 1.052 216 R CA -0.327 55.396 56.100 -0.627 0.000 0.988 216 R CB 0.603 30.226 30.300 -1.128 0.000 1.025 216 R HN 0.473 nan 8.270 nan 0.000 0.469 217 Y N 0.050 120.342 120.300 -0.014 0.000 2.581 217 Y HA 0.499 5.049 4.550 -0.000 0.000 0.345 217 Y C -0.374 175.830 175.900 0.508 0.000 1.036 217 Y CA -1.068 57.191 58.100 0.264 0.000 1.042 217 Y CB 2.133 40.695 38.460 0.170 0.000 1.289 217 Y HN 0.251 nan 8.280 nan 0.000 0.471 218 V N 3.682 124.018 119.914 0.703 0.000 2.823 218 V HA 0.810 4.930 4.120 -0.000 0.000 0.312 218 V C -1.856 174.496 176.094 0.430 0.000 1.072 218 V CA -0.776 61.814 62.300 0.484 0.000 0.937 218 V CB 1.971 34.000 31.823 0.344 0.000 1.013 218 V HN 0.675 nan 8.190 nan 0.000 0.430 219 L N 6.122 127.530 121.223 0.310 0.000 2.455 219 L HA 0.685 5.025 4.340 -0.000 0.000 0.264 219 L C -1.285 175.720 176.870 0.225 0.000 0.968 219 L CA -0.105 54.899 54.840 0.274 0.000 0.827 219 L CB 2.057 44.225 42.059 0.183 0.000 1.317 219 L HN 0.653 nan 8.230 nan 0.000 0.407 220 I N 4.634 125.348 120.570 0.239 0.000 2.291 220 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 220 I C 0.965 177.189 176.117 0.178 0.000 1.050 220 I CA -0.314 61.076 61.300 0.150 0.000 1.245 220 I CB 1.171 39.217 38.000 0.078 0.000 1.405 220 I HN 0.688 nan 8.210 nan 0.000 0.478 221 R N 5.915 126.470 120.500 0.092 0.000 2.100 221 R HA 0.198 4.538 4.340 -0.000 0.000 0.220 221 R C 0.392 176.765 176.300 0.121 0.000 1.091 221 R CA 1.449 57.612 56.100 0.105 0.000 0.986 221 R CB 0.171 30.493 30.300 0.037 0.000 0.888 221 R HN 0.648 nan 8.270 nan 0.000 0.444 225 E N -0.599 119.622 120.200 0.035 0.000 3.253 225 E HA -0.205 4.145 4.350 -0.000 0.000 0.284 225 E C -0.930 175.692 176.600 0.036 0.000 0.958 225 E CA 1.786 58.204 56.400 0.031 0.000 0.917 225 E CB -0.905 28.808 29.700 0.023 0.000 1.466 225 E HN 0.698 nan 8.360 nan 0.000 0.455 226 T N -0.022 114.570 114.554 0.063 0.000 2.921 226 T HA 0.359 4.709 4.350 -0.000 0.000 0.297 226 T C -0.333 174.447 174.700 0.133 0.000 1.013 226 T CA -0.798 61.347 62.100 0.076 0.000 0.990 226 T CB 1.833 70.738 68.868 0.062 0.000 1.023 226 T HN 0.140 nan 8.240 nan 0.000 0.447 227 R N 3.038 123.576 120.500 0.064 0.000 2.419 227 R HA 0.259 4.599 4.340 -0.000 0.000 0.305 227 R C -0.049 176.263 176.300 0.021 0.000 1.242 227 R CA -0.459 55.649 56.100 0.013 0.000 1.105 227 R CB -0.382 29.907 30.300 -0.019 0.000 1.116 227 R HN 0.857 nan 8.270 nan 0.000 0.523 228 H N 0.000 119.052 119.070 -0.030 0.000 2.496 228 H HA 0.369 4.925 4.556 -0.000 0.000 0.342 228 H C 0.216 175.537 175.328 -0.011 0.000 1.170 228 H CA -0.920 55.100 56.048 -0.046 0.000 1.274 228 H CB 1.230 30.961 29.762 -0.053 0.000 1.538 228 H HN 0.328 nan 8.280 nan 0.000 0.542 232 K N 1.811 122.091 120.400 -0.199 0.000 2.258 232 K HA 0.311 4.630 4.320 -0.000 0.000 0.284 232 K C -1.461 175.053 176.600 -0.144 0.000 1.051 232 K CA -0.106 56.144 56.287 -0.061 0.000 0.923 232 K CB 0.419 32.844 32.500 -0.124 0.000 1.046 232 K HN 0.369 nan 8.250 nan 0.000 0.474 233 Y N 5.064 125.564 120.300 0.332 0.000 2.393 233 Y HA 0.339 4.889 4.550 -0.000 0.000 0.341 233 Y C -2.055 174.138 175.900 0.488 0.000 0.988 233 Y CA -2.502 55.820 58.100 0.371 0.000 1.078 233 Y CB 1.617 40.253 38.460 0.293 0.000 1.203 233 Y HN 0.588 nan 8.280 nan 0.000 0.453 234 P HA 0.271 nan 4.420 nan 0.000 0.278 234 P C -1.112 176.426 177.300 0.396 0.000 1.238 234 P CA -0.112 63.093 63.100 0.175 0.000 0.794 234 P CB 1.035 32.760 31.700 0.043 0.000 0.955 235 F N -1.305 118.713 119.950 0.115 0.000 2.643 235 F HA 0.737 5.264 4.527 -0.000 0.000 0.314 235 F C -0.964 174.914 175.800 0.129 0.000 1.096 235 F CA -1.254 56.823 58.000 0.127 0.000 0.953 235 F CB 1.676 40.722 39.000 0.077 0.000 1.345 235 F HN 0.185 nan 8.300 nan 0.000 0.468 236 E N 1.542 121.923 120.200 0.301 0.000 2.288 236 E HA 0.541 4.891 4.350 -0.000 0.000 0.268 236 E C -1.287 175.461 176.600 0.246 0.000 0.885 236 E CA -0.992 55.511 56.400 0.172 0.000 0.767 236 E CB 3.014 32.881 29.700 0.279 0.000 1.220 236 E HN 0.575 nan 8.360 nan 0.000 0.427 237 I N 2.567 123.233 120.570 0.160 0.000 2.330 237 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 237 I C 0.491 176.685 176.117 0.130 0.000 1.025 237 I CA -0.256 61.135 61.300 0.151 0.000 1.197 237 I CB 1.018 39.127 38.000 0.182 0.000 1.358 237 I HN 0.520 nan 8.210 nan 0.000 0.467 238 G N 6.624 115.483 108.800 0.099 0.000 2.971 238 G HA2 0.466 4.426 3.960 -0.000 0.000 0.235 238 G HA3 0.466 4.426 3.960 -0.000 0.000 0.235 238 G C -1.976 173.022 174.900 0.164 0.000 1.351 238 G CA -0.669 44.502 45.100 0.119 0.000 1.039 238 G HN 0.333 nan 8.290 nan 0.000 0.563 239 P HA -0.035 nan 4.420 nan 0.000 0.223 239 P C 0.560 177.921 177.300 0.102 0.000 1.151 239 P CA 0.968 64.134 63.100 0.111 0.000 0.787 239 P CB 0.083 31.812 31.700 0.049 0.000 0.788 240 N N -0.514 118.223 118.700 0.062 0.000 2.279 240 N HA 0.316 5.056 4.740 -0.000 0.000 0.226 240 N C 0.879 176.367 175.510 -0.037 0.000 1.126 240 N CA 0.247 53.324 53.050 0.045 0.000 0.846 240 N CB 0.445 38.994 38.487 0.103 0.000 1.050 240 N HN 0.097 nan 8.380 nan 0.000 0.502 241 G N 1.398 109.991 108.800 -0.345 0.000 2.499 241 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.232 241 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.232 241 G C -0.395 174.372 174.900 -0.220 0.000 1.251 241 G CA -0.787 43.883 45.100 -0.718 0.000 0.917 241 G HN 0.140 nan 8.290 nan 0.000 0.580 242 I N 0.888 121.392 120.570 -0.110 0.000 2.471 242 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 242 I C 0.374 176.453 176.117 -0.063 0.000 1.079 242 I CA -0.324 60.951 61.300 -0.042 0.000 1.398 242 I CB 1.179 39.085 38.000 -0.157 0.000 1.403 242 I HN 0.366 nan 8.210 nan 0.000 0.530 243 V N 7.412 127.303 119.914 -0.038 0.000 2.487 243 V HA 0.311 4.431 4.120 -0.000 0.000 0.298 243 V C -0.039 175.878 176.094 -0.294 0.000 1.028 243 V CA -0.762 61.417 62.300 -0.200 0.000 0.860 243 V CB 1.886 33.542 31.823 -0.278 0.000 0.991 243 V HN 0.357 nan 8.190 nan 0.000 0.427 244 V N 5.388 125.141 119.914 -0.267 0.000 2.465 244 V HA 0.406 4.526 4.120 -0.000 0.000 0.279 244 V C -0.500 175.404 176.094 -0.318 0.000 1.045 244 V CA -0.504 61.713 62.300 -0.139 0.000 0.938 244 V CB 0.799 32.629 31.823 0.011 0.000 0.986 244 V HN 0.685 nan 8.190 nan 0.000 0.467 245 Y N 4.758 125.186 120.300 0.213 0.000 2.432 245 Y HA 0.519 5.068 4.550 -0.000 0.000 0.322 245 Y C -1.511 174.544 175.900 0.259 0.000 1.246 245 Y CA -2.525 55.687 58.100 0.185 0.000 1.268 245 Y CB 0.277 38.832 38.460 0.158 0.000 1.276 245 Y HN 0.458 nan 8.280 nan 0.000 0.499 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.328 63.100 0.381 0.000 0.800 246 P CB 0.000 31.846 31.700 0.243 0.000 0.726