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 3no4_1_A DATA FIRST_RESID -15 DATA SEQUENCE DKIHHHHHHE NLYFQGXLLH LSTWQEVEAY LQQSKGIIFP IGSTEQHGPT DATA SEQUENCE GLIGTDAICA EAIAAGVGDA TGAIVGPTIN VGXALHHTAF PGTISLRPST DATA SEQUENCE LIQVVRDYVT CLAKAGFSKF YFINGHGGNI ATLKAAFSET YAHLEDLQIA DATA SEQUENCE NAQQVQCQVA NWFXCGSVYK LAKELYGDQE GSHATPSEVA LTQYVYPEAI DATA SEQUENCE KQAPLSPEVA SGHRIYSAAD FRVRYPDGRX GSNPGLATPE HGKQFYDLAV DATA SEQUENCE KELSNGYLEF VNAD 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 -15 D HA 0.000 nan 4.640 nan 0.000 0.175 -15 D C 0.000 176.364 176.300 0.106 0.000 2.045 -15 D CA 0.000 54.090 54.000 0.150 0.000 0.868 -15 D CB 0.000 40.942 40.800 0.236 0.000 0.688 -14 K N 2.161 122.599 120.400 0.064 0.000 2.026 -14 K HA -0.094 4.227 4.320 0.000 0.000 0.208 -14 K C 1.806 178.450 176.600 0.073 0.000 1.048 -14 K CA 1.114 57.421 56.287 0.033 0.000 0.929 -14 K CB 0.114 32.618 32.500 0.007 0.000 0.713 -14 K HN 0.385 nan 8.250 nan 0.000 0.439 -13 I N 0.507 121.060 120.570 -0.029 0.000 2.400 -13 I HA -0.099 4.071 4.170 0.000 0.000 0.248 -13 I C 0.718 176.599 176.117 -0.392 0.000 1.109 -13 I CA 1.114 62.269 61.300 -0.242 0.000 1.425 -13 I CB -0.912 36.824 38.000 -0.439 0.000 1.094 -13 I HN 0.161 nan 8.210 nan 0.000 0.425 -12 H N 2.772 121.865 119.070 0.038 0.000 2.539 -12 H HA 0.296 4.852 4.556 0.000 0.000 0.247 -12 H C 0.359 175.531 175.328 -0.259 0.000 1.363 -12 H CA -0.110 55.905 56.048 -0.055 0.000 1.371 -12 H CB -0.076 29.731 29.762 0.074 0.000 1.438 -12 H HN 0.409 nan 8.280 nan 0.000 0.523 -11 H N 0.303 119.182 119.070 -0.318 0.000 2.512 -11 H HA 0.159 4.715 4.556 0.000 0.000 0.276 -11 H C -0.666 174.268 175.328 -0.657 0.000 1.126 -11 H CA -0.463 55.277 56.048 -0.513 0.000 1.060 -11 H CB 0.412 29.953 29.762 -0.368 0.000 1.646 -11 H HN 0.374 nan 8.280 nan 0.000 0.571 -10 H N 1.710 120.617 119.070 -0.271 0.000 2.340 -10 H HA 0.173 4.729 4.556 0.000 0.000 0.233 -10 H C 0.382 175.696 175.328 -0.023 0.000 1.435 -10 H CA -0.522 55.491 56.048 -0.059 0.000 1.389 -10 H CB 0.416 30.238 29.762 0.099 0.000 1.491 -10 H HN 0.416 nan 8.280 nan 0.000 0.518 -9 H N 0.291 119.469 119.070 0.180 0.000 2.357 -9 H HA -0.073 4.483 4.556 0.000 0.000 0.301 -9 H C 1.706 177.075 175.328 0.069 0.000 1.082 -9 H CA 1.047 57.171 56.048 0.127 0.000 1.342 -9 H CB 0.413 30.239 29.762 0.107 0.000 1.389 -9 H HN 0.675 nan 8.280 nan 0.000 0.511 -8 H N -0.654 118.416 119.070 -0.000 0.000 2.321 -8 H HA -0.156 4.400 4.556 0.000 0.000 0.300 -8 H C 2.415 177.566 175.328 -0.295 0.000 1.087 -8 H CA 1.428 57.356 56.048 -0.199 0.000 1.319 -8 H CB 0.068 29.642 29.762 -0.314 0.000 1.379 -8 H HN 0.406 nan 8.280 nan 0.000 0.501 -7 H N 1.220 120.104 119.070 -0.309 0.000 2.289 -7 H HA -0.121 4.435 4.556 0.000 0.000 0.296 -7 H C 2.056 177.269 175.328 -0.192 0.000 1.091 -7 H CA 2.019 57.800 56.048 -0.445 0.000 1.274 -7 H CB -0.012 29.357 29.762 -0.655 0.000 1.364 -7 H HN 0.387 nan 8.280 nan 0.000 0.490 -6 E N -0.386 119.731 120.200 -0.139 0.000 2.077 -6 E HA -0.166 4.184 4.350 0.000 0.000 0.193 -6 E C 1.994 178.611 176.600 0.029 0.000 0.989 -6 E CA 1.018 57.453 56.400 0.059 0.000 0.800 -6 E CB -0.065 29.862 29.700 0.378 0.000 0.746 -6 E HN 0.558 nan 8.360 nan 0.000 0.452 -5 N N 0.829 119.501 118.700 -0.046 0.000 2.166 -5 N HA -0.117 4.623 4.740 0.000 0.000 0.186 -5 N C 1.934 177.358 175.510 -0.143 0.000 1.019 -5 N CA 0.872 53.867 53.050 -0.091 0.000 0.856 -5 N CB -0.231 38.161 38.487 -0.158 0.000 0.993 -5 N HN 0.155 nan 8.380 nan 0.000 0.426 -4 L N -1.290 119.791 121.223 -0.236 0.000 2.095 -4 L HA -0.075 4.266 4.340 0.000 0.000 0.204 -4 L C 2.111 178.887 176.870 -0.158 0.000 1.080 -4 L CA 0.829 55.535 54.840 -0.224 0.000 0.759 -4 L CB -0.368 41.480 42.059 -0.352 0.000 0.914 -4 L HN 0.121 nan 8.230 nan 0.000 0.439 -3 Y N 0.260 120.255 120.300 -0.508 0.000 2.243 -3 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 -3 Y C 1.111 176.675 175.900 -0.561 0.000 1.124 -3 Y CA 0.374 58.090 58.100 -0.640 0.000 1.159 -3 Y CB -0.043 37.721 38.460 -1.161 0.000 1.008 -3 Y HN -0.055 nan 8.280 nan 0.000 0.527 -2 F N 2.328 122.150 119.950 -0.213 0.000 2.669 -2 F HA 0.335 4.862 4.527 0.001 0.000 0.353 -2 F C -0.054 175.639 175.800 -0.180 0.000 1.192 -2 F CA -0.138 57.718 58.000 -0.241 0.000 1.317 -2 F CB -0.643 38.271 39.000 -0.142 0.000 1.652 -2 F HN 0.009 nan 8.300 nan 0.000 0.608 -1 Q N -0.340 119.407 119.800 -0.089 0.000 2.456 -1 Q HA 0.685 5.026 4.340 0.000 0.000 0.283 -1 Q C 0.187 176.132 176.000 -0.091 0.000 1.084 -1 Q CA -0.665 55.103 55.803 -0.059 0.000 0.801 -1 Q CB 2.746 31.460 28.738 -0.040 0.000 1.434 -1 Q HN 0.555 nan 8.270 nan 0.000 0.419 3 L N 2.167 123.321 121.223 -0.115 0.000 2.043 3 L HA -0.174 4.166 4.340 0.000 0.000 0.212 3 L C 2.185 179.126 176.870 0.119 0.000 1.075 3 L CA 2.283 57.100 54.840 -0.038 0.000 0.752 3 L CB -0.689 41.323 42.059 -0.078 0.000 0.891 3 L HN 0.647 nan 8.230 nan 0.000 0.432 4 H N -1.247 117.822 119.070 -0.001 0.000 2.456 4 H HA -0.020 4.536 4.556 0.001 0.000 0.296 4 H C 1.190 176.544 175.328 0.044 0.000 1.079 4 H CA 0.823 56.901 56.048 0.050 0.000 1.322 4 H CB 0.118 29.944 29.762 0.107 0.000 1.388 4 H HN 0.316 nan 8.280 nan 0.000 0.538 5 L N 0.941 122.241 121.223 0.127 0.000 2.848 5 L HA 0.175 4.515 4.340 0.000 0.000 0.240 5 L C -0.134 176.748 176.870 0.020 0.000 1.232 5 L CA -0.137 54.737 54.840 0.057 0.000 1.031 5 L CB 0.369 42.452 42.059 0.039 0.000 1.338 5 L HN -0.006 nan 8.230 nan 0.000 0.509 6 S N -0.551 115.167 115.700 0.030 0.000 2.568 6 S HA 0.536 5.006 4.470 0.000 0.000 0.293 6 S C 0.223 174.843 174.600 0.032 0.000 1.089 6 S CA -0.654 57.554 58.200 0.014 0.000 0.945 6 S CB 2.253 65.456 63.200 0.004 0.000 1.077 6 S HN 0.300 nan 8.310 nan 0.000 0.485 7 T N -0.344 114.212 114.554 0.003 0.000 2.847 7 T HA 0.275 4.626 4.350 0.000 0.000 0.279 7 T C 1.551 176.289 174.700 0.063 0.000 0.984 7 T CA -0.875 61.225 62.100 0.001 0.000 0.988 7 T CB 0.449 69.241 68.868 -0.127 0.000 1.040 7 T HN 0.891 nan 8.240 nan 0.000 0.528 8 W N 0.986 122.309 121.300 0.037 0.000 2.363 8 W HA -0.158 4.503 4.660 0.000 0.000 0.296 8 W C 1.487 178.035 176.519 0.050 0.000 1.212 8 W CA 1.021 58.396 57.345 0.051 0.000 1.260 8 W CB -1.016 28.473 29.460 0.048 0.000 1.131 8 W HN 0.722 nan 8.180 nan 0.000 0.530 9 Q N 1.045 120.449 119.800 -0.660 0.000 2.096 9 Q HA -0.199 4.142 4.340 0.000 0.000 0.204 9 Q C 2.192 178.074 176.000 -0.197 0.000 0.982 9 Q CA 2.379 57.816 55.803 -0.610 0.000 0.850 9 Q CB -0.348 27.905 28.738 -0.808 0.000 0.901 9 Q HN 0.467 nan 8.270 nan 0.000 0.422 10 E N -0.112 120.010 120.200 -0.130 0.000 2.077 10 E HA -0.163 4.187 4.350 0.000 0.000 0.193 10 E C 2.071 178.708 176.600 0.063 0.000 0.989 10 E CA 1.345 57.729 56.400 -0.027 0.000 0.800 10 E CB 0.037 29.722 29.700 -0.026 0.000 0.746 10 E HN 0.136 nan 8.360 nan 0.000 0.452 11 V N 1.363 121.337 119.914 0.101 0.000 2.358 11 V HA -0.265 3.856 4.120 0.000 0.000 0.246 11 V C 2.358 178.568 176.094 0.192 0.000 1.047 11 V CA 2.010 64.419 62.300 0.181 0.000 1.035 11 V CB -0.498 31.467 31.823 0.238 0.000 0.658 11 V HN 0.290 nan 8.190 nan 0.000 0.452 12 E N 0.426 120.729 120.200 0.171 0.000 2.058 12 E HA -0.268 4.082 4.350 0.000 0.000 0.194 12 E C 2.240 178.880 176.600 0.067 0.000 0.997 12 E CA 1.575 58.055 56.400 0.133 0.000 0.801 12 E CB -0.247 29.564 29.700 0.184 0.000 0.746 12 E HN 0.562 nan 8.360 nan 0.000 0.450 13 A N 0.332 123.181 122.820 0.048 0.000 1.902 13 A HA -0.220 4.101 4.320 0.000 0.000 0.217 13 A C 2.075 179.685 177.584 0.043 0.000 1.181 13 A CA 1.597 53.648 52.037 0.024 0.000 0.623 13 A CB -1.063 17.939 19.000 0.003 0.000 0.818 13 A HN 0.614 nan 8.150 nan 0.000 0.443 14 Y N 0.561 120.842 120.300 -0.031 0.000 2.128 14 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 14 Y C 1.875 177.726 175.900 -0.082 0.000 1.154 14 Y CA 1.999 60.078 58.100 -0.034 0.000 1.149 14 Y CB -0.341 38.125 38.460 0.009 0.000 0.976 14 Y HN 0.211 nan 8.280 nan 0.000 0.505 15 L N 0.350 121.574 121.223 0.001 0.000 2.353 15 L HA -0.235 4.106 4.340 0.000 0.000 0.220 15 L C 2.344 179.096 176.870 -0.196 0.000 1.133 15 L CA 0.776 55.501 54.840 -0.192 0.000 0.798 15 L CB -0.501 41.426 42.059 -0.219 0.000 0.922 15 L HN 0.338 nan 8.230 nan 0.000 0.445 16 Q N 0.127 119.843 119.800 -0.140 0.000 2.167 16 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 16 Q C 2.119 178.020 176.000 -0.166 0.000 0.970 16 Q CA 1.732 57.461 55.803 -0.124 0.000 0.855 16 Q CB -0.074 28.615 28.738 -0.080 0.000 0.911 16 Q HN 0.757 nan 8.270 nan 0.000 0.438 17 Q N -1.211 118.442 119.800 -0.244 0.000 2.349 17 Q HA 0.151 4.491 4.340 0.000 0.000 0.209 17 Q C 0.560 176.361 176.000 -0.331 0.000 0.920 17 Q CA 0.421 56.067 55.803 -0.261 0.000 0.901 17 Q CB 0.637 29.225 28.738 -0.250 0.000 1.021 17 Q HN 0.006 nan 8.270 nan 0.000 0.519 18 S N -1.041 114.359 115.700 -0.499 0.000 2.541 18 S HA 0.435 4.906 4.470 0.000 0.000 0.271 18 S C -0.964 173.432 174.600 -0.341 0.000 1.133 18 S CA -0.867 57.072 58.200 -0.435 0.000 0.876 18 S CB 1.422 64.299 63.200 -0.539 0.000 1.105 18 S HN 0.174 nan 8.310 nan 0.000 0.470 19 K N 1.902 122.197 120.400 -0.175 0.000 2.399 19 K HA 0.284 4.605 4.320 0.000 0.000 0.204 19 K C 0.697 177.349 176.600 0.086 0.000 1.023 19 K CA -0.002 56.214 56.287 -0.118 0.000 1.127 19 K CB 0.445 32.872 32.500 -0.120 0.000 0.856 19 K HN 0.601 nan 8.250 nan 0.000 0.514 20 G N 0.951 109.868 108.800 0.195 0.000 2.389 20 G HA2 0.641 4.601 3.960 0.000 0.000 0.317 20 G HA3 0.641 4.601 3.960 0.000 0.000 0.317 20 G C -0.912 174.244 174.900 0.426 0.000 1.137 20 G CA -0.431 44.836 45.100 0.278 0.000 0.870 20 G HN 0.187 nan 8.290 nan 0.000 0.496 21 I N 0.722 121.391 120.570 0.165 0.000 2.752 21 I HA 0.499 4.670 4.170 0.000 0.000 0.295 21 I C -1.141 174.929 176.117 -0.077 0.000 1.219 21 I CA -1.151 60.077 61.300 -0.120 0.000 1.030 21 I CB 2.133 39.774 38.000 -0.599 0.000 1.259 21 I HN 0.341 nan 8.210 nan 0.000 0.423 22 I N 6.953 127.392 120.570 -0.219 0.000 2.336 22 I HA 0.322 4.492 4.170 0.000 0.000 0.292 22 I C -1.159 174.718 176.117 -0.401 0.000 0.991 22 I CA -0.388 60.836 61.300 -0.127 0.000 1.227 22 I CB 1.136 39.076 38.000 -0.100 0.000 1.366 22 I HN 0.355 nan 8.210 nan 0.000 0.466 23 F N 7.687 127.538 119.950 -0.164 0.000 2.411 23 F HA 0.412 4.939 4.527 0.000 0.000 0.352 23 F C -2.122 173.701 175.800 0.038 0.000 1.123 23 F CA -2.488 55.445 58.000 -0.112 0.000 1.044 23 F CB 1.177 40.016 39.000 -0.269 0.000 1.135 23 F HN 0.214 nan 8.300 nan 0.000 0.461 24 P HA 0.286 nan 4.420 nan 0.000 0.281 24 P C -0.724 176.752 177.300 0.294 0.000 1.252 24 P CA -0.086 63.155 63.100 0.235 0.000 0.778 24 P CB 1.393 33.196 31.700 0.172 0.000 0.895 25 I N 2.261 123.005 120.570 0.290 0.000 2.447 25 I HA 0.653 4.823 4.170 0.000 0.000 0.287 25 I C 0.032 176.282 176.117 0.221 0.000 1.023 25 I CA -0.311 61.143 61.300 0.256 0.000 1.083 25 I CB 1.655 39.823 38.000 0.281 0.000 1.245 25 I HN 0.480 nan 8.210 nan 0.000 0.434 26 G N 3.889 112.789 108.800 0.167 0.000 3.356 26 G HA2 0.669 4.629 3.960 0.000 0.000 0.178 26 G HA3 0.669 4.629 3.960 0.000 0.000 0.178 26 G C -1.127 173.828 174.900 0.091 0.000 1.130 26 G CA -0.300 44.894 45.100 0.157 0.000 0.800 26 G HN 0.582 nan 8.290 nan 0.000 0.669 27 S N -2.435 113.265 115.700 -0.000 0.000 2.578 27 S HA 0.571 5.041 4.470 0.000 0.000 0.272 27 S C -1.695 172.832 174.600 -0.122 0.000 1.145 27 S CA -0.394 57.733 58.200 -0.122 0.000 0.835 27 S CB 1.487 64.443 63.200 -0.406 0.000 1.104 27 S HN 0.595 nan 8.310 nan 0.000 0.458 28 T N 3.107 117.577 114.554 -0.140 0.000 2.977 28 T HA 0.566 4.916 4.350 0.000 0.000 0.346 28 T C -1.051 173.563 174.700 -0.142 0.000 1.140 28 T CA -0.544 61.486 62.100 -0.116 0.000 1.040 28 T CB 0.189 69.006 68.868 -0.085 0.000 1.046 28 T HN 0.641 nan 8.240 nan 0.000 0.494 29 E N 1.456 121.569 120.200 -0.145 0.000 2.392 29 E HA 0.442 4.792 4.350 0.000 0.000 0.279 29 E C -0.972 175.535 176.600 -0.155 0.000 0.964 29 E CA -1.465 54.799 56.400 -0.227 0.000 0.777 29 E CB 0.991 30.382 29.700 -0.515 0.000 1.249 29 E HN 0.309 nan 8.360 nan 0.000 0.449 30 Q N 0.895 120.563 119.800 -0.220 0.000 2.310 30 Q HA 0.009 4.349 4.340 0.000 0.000 0.315 30 Q C -0.944 174.919 176.000 -0.229 0.000 1.081 30 Q CA 1.022 56.700 55.803 -0.207 0.000 0.981 30 Q CB 0.113 28.637 28.738 -0.357 0.000 1.184 30 Q HN 0.666 nan 8.270 nan 0.000 0.389 31 H N 2.103 121.058 119.070 -0.192 0.000 2.674 31 H HA 0.486 5.042 4.556 0.000 0.000 0.235 31 H C 0.258 175.476 175.328 -0.183 0.000 1.330 31 H CA 0.434 56.342 56.048 -0.233 0.000 1.052 31 H CB 0.620 30.211 29.762 -0.284 0.000 1.954 31 H HN 1.123 nan 8.280 nan 0.000 0.566 32 G N 0.814 109.550 108.800 -0.106 0.000 2.782 32 G HA2 -0.256 3.704 3.960 0.000 0.000 0.228 32 G HA3 -0.256 3.704 3.960 0.000 0.000 0.228 32 G C -1.597 173.283 174.900 -0.034 0.000 1.372 32 G CA -0.555 44.502 45.100 -0.072 0.000 0.862 32 G HN 0.279 nan 8.290 nan 0.000 0.547 33 P HA -0.025 nan 4.420 nan 0.000 0.218 33 P C 1.859 179.155 177.300 -0.007 0.000 1.148 33 P CA 2.959 66.063 63.100 0.006 0.000 0.822 33 P CB -0.041 31.668 31.700 0.014 0.000 0.784 34 T N -5.907 108.636 114.554 -0.018 0.000 3.010 34 T HA 0.319 4.669 4.350 0.000 0.000 0.257 34 T C 0.987 175.664 174.700 -0.038 0.000 1.020 34 T CA -0.146 61.939 62.100 -0.025 0.000 0.938 34 T CB -0.248 68.606 68.868 -0.024 0.000 1.049 34 T HN 0.004 nan 8.240 nan 0.000 0.522 35 G N 1.652 110.430 108.800 -0.038 0.000 2.400 35 G HA2 0.608 4.568 3.960 0.000 0.000 0.301 35 G HA3 0.608 4.568 3.960 0.000 0.000 0.301 35 G C -0.357 174.496 174.900 -0.079 0.000 1.154 35 G CA -0.907 44.160 45.100 -0.054 0.000 0.852 35 G HN 0.464 nan 8.290 nan 0.000 0.511 36 L N 2.127 123.259 121.223 -0.152 0.000 2.416 36 L HA 0.132 4.473 4.340 0.000 0.000 0.272 36 L C 1.566 178.317 176.870 -0.198 0.000 1.161 36 L CA -0.409 54.322 54.840 -0.183 0.000 0.845 36 L CB 1.106 43.028 42.059 -0.228 0.000 1.119 36 L HN 0.543 nan 8.230 nan 0.000 0.464 37 I N 2.270 122.760 120.570 -0.133 0.000 2.423 37 I HA -0.191 3.979 4.170 0.000 0.000 0.254 37 I C 2.127 178.160 176.117 -0.140 0.000 1.151 37 I CA 1.519 62.765 61.300 -0.090 0.000 1.421 37 I CB -0.150 37.804 38.000 -0.076 0.000 1.079 37 I HN 0.878 nan 8.210 nan 0.000 0.431 38 G N -0.633 108.045 108.800 -0.203 0.000 2.985 38 G HA2 -0.076 3.885 3.960 0.000 0.000 0.209 38 G HA3 -0.076 3.885 3.960 0.000 0.000 0.209 38 G C 1.419 176.181 174.900 -0.231 0.000 1.165 38 G CA 0.400 45.377 45.100 -0.206 0.000 0.776 38 G HN 0.213 nan 8.290 nan 0.000 0.541 39 T N 1.488 115.822 114.554 -0.367 0.000 2.624 39 T HA -0.211 4.139 4.350 0.000 0.000 0.266 39 T C 1.945 176.532 174.700 -0.188 0.000 1.050 39 T CA 1.929 63.787 62.100 -0.403 0.000 1.163 39 T CB -0.223 68.097 68.868 -0.913 0.000 0.861 39 T HN 0.270 nan 8.240 nan 0.000 0.443 40 D N 0.960 121.279 120.400 -0.134 0.000 2.117 40 D HA 0.015 4.656 4.640 0.000 0.000 0.197 40 D C 2.364 178.723 176.300 0.099 0.000 0.987 40 D CA 1.253 55.307 54.000 0.091 0.000 0.829 40 D CB -0.600 40.291 40.800 0.152 0.000 0.961 40 D HN 0.456 nan 8.370 nan 0.000 0.460 41 A N 0.708 123.538 122.820 0.018 0.000 1.898 41 A HA -0.112 4.208 4.320 0.000 0.000 0.216 41 A C 2.378 179.959 177.584 -0.005 0.000 1.181 41 A CA 0.809 52.855 52.037 0.016 0.000 0.620 41 A CB -0.716 18.267 19.000 -0.028 0.000 0.819 41 A HN 0.169 nan 8.150 nan 0.000 0.442 42 I N -0.588 119.957 120.570 -0.041 0.000 2.163 42 I HA -0.354 3.817 4.170 0.000 0.000 0.243 42 I C 2.577 178.691 176.117 -0.005 0.000 1.085 42 I CA 1.322 62.613 61.300 -0.015 0.000 1.347 42 I CB -0.479 37.520 38.000 -0.002 0.000 1.044 42 I HN 0.396 nan 8.210 nan 0.000 0.408 43 C N 0.530 119.814 119.300 -0.027 0.000 2.436 43 C HA -0.135 4.325 4.460 0.000 0.000 0.277 43 C C 3.209 178.108 174.990 -0.151 0.000 1.241 43 C CA 0.927 59.852 59.018 -0.154 0.000 1.721 43 C CB -1.269 26.385 27.740 -0.144 0.000 2.043 43 C HN 0.612 nan 8.230 nan 0.000 0.472 44 A N 0.224 123.060 122.820 0.026 0.000 1.883 44 A HA -0.278 4.042 4.320 0.000 0.000 0.217 44 A C 2.077 179.712 177.584 0.085 0.000 1.186 44 A CA 2.223 54.324 52.037 0.105 0.000 0.624 44 A CB -0.775 18.346 19.000 0.202 0.000 0.822 44 A HN 0.745 nan 8.150 nan 0.000 0.444 45 E N -0.312 119.930 120.200 0.070 0.000 2.031 45 E HA -0.129 4.221 4.350 0.000 0.000 0.193 45 E C 2.193 178.871 176.600 0.130 0.000 0.994 45 E CA 1.195 57.645 56.400 0.082 0.000 0.800 45 E CB -0.304 29.373 29.700 -0.037 0.000 0.752 45 E HN 0.525 nan 8.360 nan 0.000 0.447 46 A N 0.900 123.779 122.820 0.099 0.000 1.877 46 A HA -0.178 4.142 4.320 0.000 0.000 0.216 46 A C 2.200 179.948 177.584 0.274 0.000 1.186 46 A CA 1.559 53.697 52.037 0.169 0.000 0.620 46 A CB -0.692 18.381 19.000 0.123 0.000 0.822 46 A HN 0.358 nan 8.150 nan 0.000 0.443 47 I N -0.300 120.345 120.570 0.125 0.000 2.226 47 I HA -0.262 3.909 4.170 0.000 0.000 0.245 47 I C 2.974 179.107 176.117 0.027 0.000 1.100 47 I CA 0.998 62.293 61.300 -0.009 0.000 1.374 47 I CB -0.348 37.581 38.000 -0.118 0.000 1.057 47 I HN 0.355 nan 8.210 nan 0.000 0.413 48 A N 0.802 123.664 122.820 0.069 0.000 1.908 48 A HA -0.204 4.116 4.320 0.000 0.000 0.218 48 A C 2.541 180.136 177.584 0.018 0.000 1.181 48 A CA 2.003 54.075 52.037 0.059 0.000 0.627 48 A CB -0.877 18.172 19.000 0.082 0.000 0.818 48 A HN 0.439 nan 8.150 nan 0.000 0.445 49 A N -0.558 122.299 122.820 0.060 0.000 1.902 49 A HA 0.137 4.457 4.320 0.000 0.000 0.217 49 A C 2.420 180.006 177.584 0.003 0.000 1.181 49 A CA 1.898 53.932 52.037 -0.006 0.000 0.623 49 A CB -1.383 17.616 19.000 -0.001 0.000 0.818 49 A HN 0.744 nan 8.150 nan 0.000 0.443 50 G N -0.547 108.298 108.800 0.076 0.000 2.418 50 G HA2 -0.123 3.838 3.960 0.000 0.000 0.217 50 G HA3 -0.123 3.838 3.960 0.000 0.000 0.217 50 G C 1.499 176.383 174.900 -0.026 0.000 1.158 50 G CA 1.322 46.458 45.100 0.060 0.000 0.771 50 G HN 0.326 nan 8.290 nan 0.000 0.545 51 V N 1.510 121.395 119.914 -0.049 0.000 2.307 51 V HA -0.020 4.100 4.120 0.000 0.000 0.245 51 V C 3.162 179.178 176.094 -0.130 0.000 1.045 51 V CA 1.843 64.102 62.300 -0.068 0.000 1.024 51 V CB -1.097 30.710 31.823 -0.027 0.000 0.651 51 V HN 0.429 nan 8.190 nan 0.000 0.449 52 G N -0.010 108.700 108.800 -0.149 0.000 2.491 52 G HA2 -0.408 3.553 3.960 0.000 0.000 0.218 52 G HA3 -0.408 3.553 3.960 0.000 0.000 0.218 52 G C 1.309 176.143 174.900 -0.110 0.000 1.180 52 G CA 1.469 46.463 45.100 -0.177 0.000 0.774 52 G HN 0.559 nan 8.290 nan 0.000 0.562 53 D N 0.543 120.900 120.400 -0.073 0.000 2.123 53 D HA 0.006 4.646 4.640 0.000 0.000 0.196 53 D C 2.668 178.952 176.300 -0.026 0.000 0.992 53 D CA 1.582 55.558 54.000 -0.041 0.000 0.833 53 D CB -0.352 40.436 40.800 -0.019 0.000 0.954 53 D HN 0.275 nan 8.370 nan 0.000 0.455 54 A N -0.865 121.939 122.820 -0.027 0.000 2.014 54 A HA -0.035 4.285 4.320 0.000 0.000 0.218 54 A C 2.187 179.768 177.584 -0.006 0.000 1.163 54 A CA 2.064 54.094 52.037 -0.012 0.000 0.652 54 A CB -0.553 18.441 19.000 -0.010 0.000 0.808 54 A HN 0.436 nan 8.150 nan 0.000 0.449 55 T N -5.822 108.716 114.554 -0.027 0.000 3.001 55 T HA 0.423 4.773 4.350 0.000 0.000 0.251 55 T C 1.389 176.108 174.700 0.031 0.000 1.040 55 T CA 1.081 63.188 62.100 0.012 0.000 0.985 55 T CB 0.332 69.207 68.868 0.012 0.000 1.011 55 T HN 1.604 nan 8.240 nan 0.000 0.509 56 G N 1.603 110.407 108.800 0.007 0.000 2.148 56 G HA2 -0.042 3.918 3.960 0.000 0.000 0.254 56 G HA3 -0.042 3.918 3.960 0.000 0.000 0.254 56 G C 0.265 175.236 174.900 0.118 0.000 0.981 56 G CA -0.074 45.059 45.100 0.055 0.000 0.670 56 G HN 1.204 nan 8.290 nan 0.000 0.528 57 A N -0.172 122.634 122.820 -0.022 0.000 2.363 57 A HA 0.710 5.030 4.320 0.000 0.000 0.270 57 A C 0.652 178.170 177.584 -0.110 0.000 1.121 57 A CA -0.140 51.874 52.037 -0.039 0.000 0.800 57 A CB 0.535 19.200 19.000 -0.557 0.000 1.052 57 A HN 1.207 nan 8.150 nan 0.000 0.493 58 I N 2.762 123.212 120.570 -0.200 0.000 2.648 58 I HA 0.219 4.390 4.170 0.000 0.000 0.284 58 I C -0.631 175.271 176.117 -0.358 0.000 1.153 58 I CA 0.183 61.229 61.300 -0.423 0.000 1.426 58 I CB 0.762 38.276 38.000 -0.809 0.000 1.381 58 I HN 0.330 nan 8.210 nan 0.000 0.571 59 V N 7.941 127.654 119.914 -0.334 0.000 2.350 59 V HA 0.436 4.556 4.120 0.000 0.000 0.285 59 V C 0.773 176.636 176.094 -0.385 0.000 1.014 59 V CA -0.530 61.567 62.300 -0.337 0.000 0.831 59 V CB 0.898 32.581 31.823 -0.234 0.000 1.000 59 V HN 0.917 nan 8.190 nan 0.000 0.433 60 G N 5.944 114.365 108.800 -0.633 0.000 2.651 60 G HA2 0.462 4.423 3.960 0.000 0.000 0.260 60 G HA3 0.462 4.423 3.960 0.000 0.000 0.260 60 G C -2.450 172.304 174.900 -0.244 0.000 1.216 60 G CA -0.994 43.738 45.100 -0.613 0.000 0.913 60 G HN 0.552 nan 8.290 nan 0.000 0.535 61 P HA 0.148 nan 4.420 nan 0.000 0.271 61 P C 0.023 177.437 177.300 0.191 0.000 1.218 61 P CA -0.072 62.963 63.100 -0.108 0.000 0.780 61 P CB 0.577 32.073 31.700 -0.340 0.000 0.901 62 T N 3.212 117.856 114.554 0.150 0.000 2.888 62 T HA 0.189 4.539 4.350 0.000 0.000 0.301 62 T C 0.794 175.616 174.700 0.204 0.000 1.001 62 T CA 0.085 62.294 62.100 0.180 0.000 1.147 62 T CB -0.289 68.630 68.868 0.084 0.000 0.931 62 T HN 0.224 nan 8.240 nan 0.000 0.541 63 I N 4.483 125.188 120.570 0.226 0.000 2.278 63 I HA 0.094 4.265 4.170 0.000 0.000 0.296 63 I C 1.347 177.522 176.117 0.098 0.000 1.121 63 I CA -0.358 61.034 61.300 0.152 0.000 1.267 63 I CB 0.266 38.321 38.000 0.092 0.000 1.447 63 I HN 0.612 nan 8.210 nan 0.000 0.509 64 N N 4.444 123.187 118.700 0.071 0.000 2.376 64 N HA 0.022 4.763 4.740 0.000 0.000 0.177 64 N C 0.099 175.610 175.510 0.001 0.000 1.024 64 N CA 0.790 53.857 53.050 0.028 0.000 0.893 64 N CB 0.657 39.153 38.487 0.015 0.000 0.980 64 N HN 0.269 nan 8.380 nan 0.000 0.439 65 V N 0.440 120.356 119.914 0.004 0.000 2.483 65 V HA 0.663 4.783 4.120 0.000 0.000 0.297 65 V C 0.387 176.469 176.094 -0.020 0.000 1.027 65 V CA -0.805 61.482 62.300 -0.021 0.000 0.855 65 V CB 1.466 33.278 31.823 -0.020 0.000 0.995 65 V HN 0.122 nan 8.190 nan 0.000 0.424 69 L N 0.423 121.538 121.223 -0.181 0.000 2.083 69 L HA -0.152 4.189 4.340 0.000 0.000 0.209 69 L C 2.743 179.509 176.870 -0.174 0.000 1.083 69 L CA 1.737 56.509 54.840 -0.113 0.000 0.752 69 L CB -0.491 41.557 42.059 -0.018 0.000 0.899 69 L HN 0.855 nan 8.230 nan 0.000 0.433 70 H N -1.997 116.919 119.070 -0.256 0.000 2.545 70 H HA -0.098 4.458 4.556 0.000 0.000 0.282 70 H C 1.058 175.966 175.328 -0.701 0.000 1.020 70 H CA 0.853 56.638 56.048 -0.439 0.000 1.243 70 H CB -0.449 28.991 29.762 -0.536 0.000 1.377 70 H HN 0.504 nan 8.280 nan 0.000 0.581 71 H N 1.363 120.077 119.070 -0.594 0.000 2.529 71 H HA 0.058 4.615 4.556 0.000 0.000 0.277 71 H C 1.513 176.815 175.328 -0.044 0.000 1.004 71 H CA 0.897 56.717 56.048 -0.380 0.000 1.167 71 H CB 0.339 29.788 29.762 -0.521 0.000 1.445 71 H HN 0.561 nan 8.280 nan 0.000 0.554 72 T N -2.374 112.188 114.554 0.014 0.000 3.118 72 T HA 0.108 4.459 4.350 0.000 0.000 0.260 72 T C 1.939 176.666 174.700 0.046 0.000 1.139 72 T CA 0.548 62.667 62.100 0.032 0.000 1.085 72 T CB -0.060 68.801 68.868 -0.012 0.000 0.934 72 T HN 0.241 nan 8.240 nan 0.000 0.518 73 A N 0.257 123.107 122.820 0.050 0.000 2.238 73 A HA 0.454 4.775 4.320 0.000 0.000 0.208 73 A C 0.177 177.610 177.584 -0.252 0.000 1.177 73 A CA -0.248 51.731 52.037 -0.097 0.000 0.804 73 A CB -0.540 18.372 19.000 -0.148 0.000 0.823 73 A HN 0.532 nan 8.150 nan 0.000 0.482 74 F N 1.037 121.016 119.950 0.049 0.000 2.436 74 F HA 0.416 4.943 4.527 0.000 0.000 0.340 74 F C -2.031 173.776 175.800 0.013 0.000 1.113 74 F CA -2.876 55.151 58.000 0.044 0.000 1.022 74 F CB 1.260 40.300 39.000 0.066 0.000 1.128 74 F HN -0.031 nan 8.300 nan 0.000 0.466 75 P HA 0.215 nan 4.420 nan 0.000 0.271 75 P C 0.618 177.962 177.300 0.073 0.000 1.216 75 P CA 0.400 63.548 63.100 0.081 0.000 0.771 75 P CB 1.281 33.013 31.700 0.053 0.000 0.864 76 G N 1.731 110.553 108.800 0.036 0.000 2.213 76 G HA2 -0.194 3.766 3.960 0.000 0.000 0.236 76 G HA3 -0.194 3.766 3.960 0.000 0.000 0.236 76 G C 0.294 175.190 174.900 -0.006 0.000 0.991 76 G CA 0.022 45.128 45.100 0.010 0.000 0.629 76 G HN 0.655 nan 8.290 nan 0.000 0.517 77 T N 1.778 116.338 114.554 0.010 0.000 2.916 77 T HA 0.527 4.877 4.350 0.000 0.000 0.303 77 T C 0.506 175.187 174.700 -0.031 0.000 1.025 77 T CA 0.582 62.668 62.100 -0.024 0.000 1.142 77 T CB 0.929 69.799 68.868 0.003 0.000 0.947 77 T HN 0.401 nan 8.240 nan 0.000 0.544 78 I N 2.120 122.658 120.570 -0.054 0.000 2.465 78 I HA 0.550 4.721 4.170 0.000 0.000 0.291 78 I C 0.075 176.154 176.117 -0.063 0.000 1.014 78 I CA -0.686 60.586 61.300 -0.047 0.000 1.093 78 I CB 2.061 40.037 38.000 -0.039 0.000 1.267 78 I HN 0.493 nan 8.210 nan 0.000 0.431 79 S N 6.031 121.700 115.700 -0.052 0.000 2.541 79 S HA 0.699 5.169 4.470 0.000 0.000 0.280 79 S C -0.786 173.791 174.600 -0.039 0.000 1.112 79 S CA -0.615 57.551 58.200 -0.056 0.000 0.925 79 S CB 1.278 64.438 63.200 -0.066 0.000 1.067 79 S HN 0.478 nan 8.310 nan 0.000 0.479 80 L N 3.295 124.496 121.223 -0.037 0.000 2.421 80 L HA 0.550 4.890 4.340 0.000 0.000 0.263 80 L C 0.831 177.680 176.870 -0.035 0.000 1.122 80 L CA -0.916 53.903 54.840 -0.035 0.000 0.804 80 L CB 0.520 42.553 42.059 -0.043 0.000 1.150 80 L HN 0.616 nan 8.230 nan 0.000 0.457 81 R N 1.490 121.969 120.500 -0.034 0.000 2.594 81 R HA 0.086 4.427 4.340 0.000 0.000 0.272 81 R C -1.517 174.755 176.300 -0.047 0.000 1.074 81 R CA -1.326 54.753 56.100 -0.035 0.000 1.105 81 R CB 0.262 30.543 30.300 -0.032 0.000 1.008 81 R HN 0.352 nan 8.270 nan 0.000 0.472 82 P HA -0.281 nan 4.420 nan 0.000 0.216 82 P C 1.108 178.360 177.300 -0.081 0.000 1.157 82 P CA 1.829 64.887 63.100 -0.070 0.000 0.880 82 P CB 0.087 31.748 31.700 -0.064 0.000 0.791 83 S N -1.913 113.748 115.700 -0.065 0.000 2.382 83 S HA -0.157 4.313 4.470 0.000 0.000 0.228 83 S C 1.899 176.457 174.600 -0.070 0.000 1.027 83 S CA 2.023 60.184 58.200 -0.066 0.000 0.991 83 S CB -1.978 61.192 63.200 -0.050 0.000 0.823 83 S HN 0.147 nan 8.310 nan 0.000 0.469 84 T N 2.796 117.313 114.554 -0.061 0.000 2.737 84 T HA 0.052 4.403 4.350 0.000 0.000 0.265 84 T C 1.689 176.340 174.700 -0.081 0.000 1.038 84 T CA 1.277 63.342 62.100 -0.059 0.000 1.144 84 T CB -0.586 68.256 68.868 -0.044 0.000 0.866 84 T HN 0.281 nan 8.240 nan 0.000 0.434 85 L N 1.040 122.205 121.223 -0.097 0.000 2.083 85 L HA 0.072 4.412 4.340 0.000 0.000 0.209 85 L C 2.109 178.876 176.870 -0.173 0.000 1.083 85 L CA 1.369 56.127 54.840 -0.136 0.000 0.752 85 L CB -0.667 41.310 42.059 -0.138 0.000 0.899 85 L HN 0.271 nan 8.230 nan 0.000 0.433 86 I N -0.863 119.612 120.570 -0.158 0.000 2.208 86 I HA -0.301 3.870 4.170 0.000 0.000 0.245 86 I C 2.399 178.426 176.117 -0.150 0.000 1.097 86 I CA 0.972 62.169 61.300 -0.171 0.000 1.363 86 I CB -0.378 37.534 38.000 -0.147 0.000 1.051 86 I HN 0.360 nan 8.210 nan 0.000 0.413 87 Q N 0.149 119.877 119.800 -0.120 0.000 2.119 87 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 87 Q C 2.491 178.444 176.000 -0.078 0.000 0.972 87 Q CA 1.211 56.953 55.803 -0.102 0.000 0.847 87 Q CB -0.626 28.065 28.738 -0.079 0.000 0.903 87 Q HN 0.401 nan 8.270 nan 0.000 0.433 88 V N 0.428 120.287 119.914 -0.091 0.000 2.261 88 V HA -0.222 3.898 4.120 0.000 0.000 0.246 88 V C 2.490 178.482 176.094 -0.169 0.000 1.047 88 V CA 1.557 63.802 62.300 -0.091 0.000 1.015 88 V CB -0.711 31.020 31.823 -0.153 0.000 0.642 88 V HN 0.098 nan 8.190 nan 0.000 0.446 89 V N -0.185 119.575 119.914 -0.257 0.000 2.343 89 V HA -0.280 3.840 4.120 0.000 0.000 0.247 89 V C 2.567 178.601 176.094 -0.100 0.000 1.051 89 V CA 2.361 64.509 62.300 -0.253 0.000 1.036 89 V CB -0.815 30.839 31.823 -0.282 0.000 0.654 89 V HN 0.474 nan 8.190 nan 0.000 0.451 90 R N -0.040 120.403 120.500 -0.096 0.000 2.083 90 R HA -0.201 4.139 4.340 0.000 0.000 0.237 90 R C 2.094 178.402 176.300 0.014 0.000 1.137 90 R CA 2.174 58.234 56.100 -0.065 0.000 0.951 90 R CB -0.351 29.861 30.300 -0.148 0.000 0.851 90 R HN 0.516 nan 8.270 nan 0.000 0.434 91 D N -0.593 119.834 120.400 0.044 0.000 2.097 91 D HA -0.177 4.463 4.640 0.000 0.000 0.195 91 D C 1.769 178.184 176.300 0.191 0.000 0.989 91 D CA 1.258 55.329 54.000 0.117 0.000 0.827 91 D CB -0.420 40.457 40.800 0.129 0.000 0.966 91 D HN 0.235 nan 8.370 nan 0.000 0.456 92 Y N 0.933 121.215 120.300 -0.031 0.000 2.114 92 Y HA -0.159 4.391 4.550 0.001 0.000 0.284 92 Y C 2.604 178.502 175.900 -0.003 0.000 1.143 92 Y CA 0.459 58.537 58.100 -0.036 0.000 1.135 92 Y CB -0.881 37.468 38.460 -0.184 0.000 0.980 92 Y HN -0.155 nan 8.280 nan 0.000 0.499 93 V N -0.977 118.983 119.914 0.076 0.000 2.427 93 V HA -0.268 3.852 4.120 0.000 0.000 0.248 93 V C 2.161 178.273 176.094 0.030 0.000 1.051 93 V CA 2.245 64.438 62.300 -0.179 0.000 1.048 93 V CB -1.143 30.429 31.823 -0.417 0.000 0.666 93 V HN 0.434 nan 8.190 nan 0.000 0.456 94 T N -0.864 113.753 114.554 0.106 0.000 2.708 94 T HA -0.233 4.117 4.350 0.000 0.000 0.266 94 T C 2.004 176.812 174.700 0.180 0.000 1.037 94 T CA 1.937 64.135 62.100 0.163 0.000 1.146 94 T CB -0.548 68.447 68.868 0.211 0.000 0.865 94 T HN 0.526 nan 8.240 nan 0.000 0.435 95 C N 0.977 120.380 119.300 0.172 0.000 2.413 95 C HA 0.016 4.477 4.460 0.000 0.000 0.277 95 C C 2.739 177.877 174.990 0.247 0.000 1.228 95 C CA 0.512 59.631 59.018 0.169 0.000 1.731 95 C CB -1.410 26.404 27.740 0.123 0.000 2.042 95 C HN 0.500 nan 8.230 nan 0.000 0.468 96 L N 0.969 122.393 121.223 0.334 0.000 2.109 96 L HA -0.065 4.275 4.340 0.000 0.000 0.207 96 L C 2.858 180.110 176.870 0.636 0.000 1.086 96 L CA 1.350 56.502 54.840 0.520 0.000 0.760 96 L CB -0.732 41.656 42.059 0.548 0.000 0.910 96 L HN 0.316 nan 8.230 nan 0.000 0.437 97 A N 0.156 123.314 122.820 0.563 0.000 1.940 97 A HA -0.226 4.094 4.320 0.000 0.000 0.219 97 A C 2.326 180.087 177.584 0.295 0.000 1.176 97 A CA 1.661 53.972 52.037 0.456 0.000 0.631 97 A CB -0.354 18.856 19.000 0.350 0.000 0.814 97 A HN 0.316 nan 8.150 nan 0.000 0.446 98 K N -0.501 120.042 120.400 0.239 0.000 2.211 98 K HA -0.006 4.314 4.320 0.000 0.000 0.203 98 K C 2.053 178.748 176.600 0.159 0.000 1.050 98 K CA 0.927 57.312 56.287 0.165 0.000 0.945 98 K CB -0.234 32.343 32.500 0.128 0.000 0.732 98 K HN 0.457 nan 8.250 nan 0.000 0.451 99 A N 0.266 123.217 122.820 0.218 0.000 2.119 99 A HA 0.086 4.407 4.320 0.000 0.000 0.216 99 A C 1.505 179.147 177.584 0.098 0.000 1.152 99 A CA 1.311 53.459 52.037 0.186 0.000 0.708 99 A CB -0.154 19.027 19.000 0.301 0.000 0.805 99 A HN 0.435 nan 8.150 nan 0.000 0.460 100 G N -2.666 106.209 108.800 0.124 0.000 2.192 100 G HA2 -0.157 3.803 3.960 0.000 0.000 0.193 100 G HA3 -0.157 3.803 3.960 0.000 0.000 0.193 100 G C -0.022 174.863 174.900 -0.026 0.000 0.999 100 G CA -0.240 44.871 45.100 0.018 0.000 0.659 100 G HN 0.249 nan 8.290 nan 0.000 0.503 101 F N 1.960 121.984 119.950 0.125 0.000 2.529 101 F HA 0.450 4.978 4.527 0.000 0.000 0.365 101 F C 1.621 177.471 175.800 0.084 0.000 1.102 101 F CA 1.148 59.155 58.000 0.011 0.000 1.271 101 F CB 1.697 40.630 39.000 -0.113 0.000 1.120 101 F HN 0.226 nan 8.300 nan 0.000 0.579 102 S N 0.365 116.151 115.700 0.142 0.000 2.744 102 S HA 0.235 4.706 4.470 0.000 0.000 0.265 102 S C -0.083 174.626 174.600 0.181 0.000 1.065 102 S CA -0.544 57.799 58.200 0.239 0.000 1.191 102 S CB 0.225 63.503 63.200 0.130 0.000 1.150 102 S HN 0.381 nan 8.310 nan 0.000 0.646 103 K N 1.779 122.159 120.400 -0.032 0.000 2.464 103 K HA 0.434 4.754 4.320 0.000 0.000 0.252 103 K C -1.901 174.793 176.600 0.157 0.000 1.000 103 K CA -0.176 56.096 56.287 -0.024 0.000 0.951 103 K CB 0.813 33.063 32.500 -0.418 0.000 1.183 103 K HN 0.262 nan 8.250 nan 0.000 0.445 104 F N 2.395 122.680 119.950 0.558 0.000 2.332 104 F HA 0.202 4.730 4.527 0.000 0.000 0.368 104 F C 0.088 176.162 175.800 0.458 0.000 1.110 104 F CA -0.936 57.318 58.000 0.423 0.000 1.087 104 F CB 0.662 39.859 39.000 0.328 0.000 1.235 104 F HN 0.356 nan 8.300 nan 0.000 0.470 105 Y N 4.570 125.092 120.300 0.369 0.000 2.491 105 Y HA 0.467 5.017 4.550 0.000 0.000 0.334 105 Y C -1.201 174.788 175.900 0.149 0.000 0.969 105 Y CA -1.601 56.655 58.100 0.260 0.000 1.241 105 Y CB 0.195 38.941 38.460 0.476 0.000 1.105 105 Y HN 0.376 nan 8.280 nan 0.000 0.503 106 F N 6.783 126.766 119.950 0.056 0.000 2.404 106 F HA 0.360 4.887 4.527 0.000 0.000 0.358 106 F C 0.002 175.761 175.800 -0.068 0.000 1.120 106 F CA -0.422 57.656 58.000 0.129 0.000 1.144 106 F CB 0.454 39.583 39.000 0.215 0.000 1.133 106 F HN 0.289 nan 8.300 nan 0.000 0.495 107 I N 3.953 124.613 120.570 0.149 0.000 2.297 107 I HA 0.165 4.335 4.170 0.000 0.000 0.291 107 I C -0.225 176.027 176.117 0.225 0.000 1.033 107 I CA -0.408 60.961 61.300 0.114 0.000 1.253 107 I CB 0.789 38.879 38.000 0.150 0.000 1.396 107 I HN 0.515 nan 8.210 nan 0.000 0.476 108 N N 4.259 123.094 118.700 0.225 0.000 2.405 108 N HA 0.457 5.198 4.740 0.000 0.000 0.299 108 N C 0.539 176.330 175.510 0.469 0.000 1.075 108 N CA -0.437 52.788 53.050 0.290 0.000 0.884 108 N CB 1.953 40.562 38.487 0.203 0.000 1.194 108 N HN 0.570 nan 8.380 nan 0.000 0.491 109 G N 0.353 109.457 108.800 0.507 0.000 3.192 109 G HA2 -0.005 3.956 3.960 0.000 0.000 0.239 109 G HA3 -0.005 3.956 3.960 0.000 0.000 0.239 109 G C -0.525 174.669 174.900 0.489 0.000 1.084 109 G CA 0.112 45.601 45.100 0.649 0.000 0.784 109 G HN 0.677 nan 8.290 nan 0.000 0.540 110 H N -0.374 118.873 119.070 0.295 0.000 2.906 110 H HA 0.485 5.042 4.556 0.000 0.000 0.324 110 H C 1.390 176.807 175.328 0.148 0.000 0.973 110 H CA -0.521 55.596 56.048 0.114 0.000 1.321 110 H CB 1.138 30.956 29.762 0.094 0.000 1.535 110 H HN -0.035 nan 8.280 nan 0.000 0.518 111 G N 2.926 111.572 108.800 -0.257 0.000 2.503 111 G HA2 -0.326 3.635 3.960 0.000 0.000 0.221 111 G HA3 -0.326 3.635 3.960 0.000 0.000 0.221 111 G C 1.637 176.335 174.900 -0.336 0.000 1.131 111 G CA 0.766 45.788 45.100 -0.130 0.000 0.756 111 G HN 0.743 nan 8.290 nan 0.000 0.572 112 G N 0.501 108.794 108.800 -0.846 0.000 2.470 112 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 112 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 112 G C 1.623 176.372 174.900 -0.251 0.000 1.121 112 G CA 0.860 45.666 45.100 -0.489 0.000 0.766 112 G HN 0.427 nan 8.290 nan 0.000 0.553 113 N N 0.435 118.992 118.700 -0.239 0.000 2.457 113 N HA 0.037 4.777 4.740 0.000 0.000 0.180 113 N C 2.087 177.511 175.510 -0.143 0.000 1.050 113 N CA 0.215 53.216 53.050 -0.082 0.000 0.906 113 N CB 0.022 38.515 38.487 0.009 0.000 0.968 113 N HN 0.357 nan 8.380 nan 0.000 0.445 114 I N 1.155 121.645 120.570 -0.132 0.000 2.127 114 I HA -0.272 3.899 4.170 0.000 0.000 0.241 114 I C 2.360 178.359 176.117 -0.198 0.000 1.075 114 I CA 1.221 62.436 61.300 -0.141 0.000 1.334 114 I CB -0.341 37.609 38.000 -0.082 0.000 1.040 114 I HN 0.062 nan 8.210 nan 0.000 0.405 115 A N 0.295 123.018 122.820 -0.162 0.000 1.877 115 A HA -0.217 4.104 4.320 0.000 0.000 0.216 115 A C 2.391 179.851 177.584 -0.207 0.000 1.186 115 A CA 2.582 54.523 52.037 -0.160 0.000 0.620 115 A CB -1.202 17.727 19.000 -0.117 0.000 0.822 115 A HN 0.405 nan 8.150 nan 0.000 0.443 116 T N 0.434 114.867 114.554 -0.201 0.000 2.746 116 T HA -0.089 4.261 4.350 0.000 0.000 0.267 116 T C 1.828 176.310 174.700 -0.364 0.000 1.039 116 T CA 1.407 63.371 62.100 -0.226 0.000 1.142 116 T CB -0.389 68.378 68.868 -0.169 0.000 0.866 116 T HN 0.343 nan 8.240 nan 0.000 0.444 117 L N 0.403 121.347 121.223 -0.465 0.000 2.012 117 L HA -0.146 4.194 4.340 0.000 0.000 0.210 117 L C 2.706 178.823 176.870 -1.255 0.000 1.073 117 L CA 1.545 55.885 54.840 -0.834 0.000 0.748 117 L CB -0.398 41.185 42.059 -0.794 0.000 0.891 117 L HN 0.230 nan 8.230 nan 0.000 0.431 118 K N -0.347 119.556 120.400 -0.827 0.000 2.097 118 K HA -0.156 4.164 4.320 0.000 0.000 0.206 118 K C 2.189 178.544 176.600 -0.409 0.000 1.049 118 K CA 1.294 57.207 56.287 -0.623 0.000 0.933 118 K CB -0.243 32.095 32.500 -0.270 0.000 0.717 118 K HN 0.302 nan 8.250 nan 0.000 0.442 119 A N 1.615 124.234 122.820 -0.334 0.000 1.877 119 A HA -0.159 4.162 4.320 0.000 0.000 0.216 119 A C 2.396 179.832 177.584 -0.246 0.000 1.186 119 A CA 1.947 53.849 52.037 -0.225 0.000 0.620 119 A CB -0.782 18.109 19.000 -0.182 0.000 0.822 119 A HN 0.340 nan 8.150 nan 0.000 0.443 120 A N -0.781 121.831 122.820 -0.348 0.000 1.908 120 A HA -0.033 4.288 4.320 0.000 0.000 0.218 120 A C 1.915 179.368 177.584 -0.218 0.000 1.181 120 A CA 1.734 53.592 52.037 -0.299 0.000 0.627 120 A CB -0.765 18.014 19.000 -0.368 0.000 0.818 120 A HN 0.448 nan 8.150 nan 0.000 0.445 121 F N 0.811 120.527 119.950 -0.390 0.000 2.069 121 F HA -0.134 4.393 4.527 0.000 0.000 0.298 121 F C 2.864 178.143 175.800 -0.868 0.000 1.113 121 F CA 0.960 58.582 58.000 -0.630 0.000 1.214 121 F CB -1.395 37.324 39.000 -0.469 0.000 0.978 121 F HN 0.159 nan 8.300 nan 0.000 0.474 122 S N -0.321 115.243 115.700 -0.227 0.000 2.353 122 S HA -0.272 4.199 4.470 0.000 0.000 0.222 122 S C 1.973 176.535 174.600 -0.063 0.000 1.035 122 S CA 1.613 59.771 58.200 -0.070 0.000 1.025 122 S CB -0.475 62.740 63.200 0.024 0.000 0.902 122 S HN 0.404 nan 8.310 nan 0.000 0.440 123 E N 0.640 120.788 120.200 -0.087 0.000 2.097 123 E HA -0.159 4.191 4.350 0.000 0.000 0.196 123 E C 2.011 178.598 176.600 -0.021 0.000 1.000 123 E CA 1.815 58.185 56.400 -0.050 0.000 0.804 123 E CB -0.313 29.335 29.700 -0.086 0.000 0.740 123 E HN 0.434 nan 8.360 nan 0.000 0.454 124 T N -0.221 114.272 114.554 -0.101 0.000 2.708 124 T HA -0.161 4.189 4.350 0.000 0.000 0.266 124 T C 1.311 176.054 174.700 0.070 0.000 1.037 124 T CA 1.509 63.582 62.100 -0.045 0.000 1.146 124 T CB -0.481 68.306 68.868 -0.134 0.000 0.865 124 T HN 0.244 nan 8.240 nan 0.000 0.435 125 Y N 1.710 122.073 120.300 0.105 0.000 2.128 125 Y HA 0.003 4.554 4.550 0.000 0.000 0.284 125 Y C 2.769 178.720 175.900 0.085 0.000 1.154 125 Y CA 0.129 58.284 58.100 0.092 0.000 1.149 125 Y CB -1.415 37.098 38.460 0.089 0.000 0.976 125 Y HN 0.211 nan 8.280 nan 0.000 0.505 126 A N -0.678 122.281 122.820 0.231 0.000 1.933 126 A HA -0.247 4.073 4.320 0.000 0.000 0.218 126 A C 2.043 179.718 177.584 0.152 0.000 1.175 126 A CA 1.948 54.081 52.037 0.160 0.000 0.628 126 A CB -1.074 18.000 19.000 0.123 0.000 0.814 126 A HN 0.576 nan 8.150 nan 0.000 0.444 127 H N 0.086 119.195 119.070 0.064 0.000 2.321 127 H HA -0.005 4.552 4.556 0.000 0.000 0.300 127 H C 1.747 177.114 175.328 0.065 0.000 1.087 127 H CA 1.939 58.017 56.048 0.050 0.000 1.319 127 H CB -0.274 29.505 29.762 0.029 0.000 1.379 127 H HN 0.364 nan 8.280 nan 0.000 0.501 128 L N 0.138 121.396 121.223 0.058 0.000 2.042 128 L HA -0.166 4.174 4.340 0.000 0.000 0.210 128 L C 2.619 179.491 176.870 0.003 0.000 1.076 128 L CA 1.871 56.723 54.840 0.021 0.000 0.749 128 L CB -0.540 41.595 42.059 0.127 0.000 0.893 128 L HN 0.480 nan 8.230 nan 0.000 0.432 129 E N 0.468 120.693 120.200 0.043 0.000 2.051 129 E HA -0.259 4.091 4.350 0.000 0.000 0.192 129 E C 1.637 178.235 176.600 -0.002 0.000 0.991 129 E CA 1.670 58.089 56.400 0.031 0.000 0.799 129 E CB 0.076 29.810 29.700 0.058 0.000 0.748 129 E HN 0.420 nan 8.360 nan 0.000 0.449 130 D N 0.377 120.766 120.400 -0.020 0.000 2.123 130 D HA -0.151 4.489 4.640 0.000 0.000 0.196 130 D C 1.834 178.088 176.300 -0.078 0.000 0.992 130 D CA 0.734 54.713 54.000 -0.036 0.000 0.833 130 D CB -0.142 40.646 40.800 -0.020 0.000 0.954 130 D HN 0.202 nan 8.370 nan 0.000 0.455 131 L N 0.468 121.596 121.223 -0.158 0.000 2.465 131 L HA -0.001 4.339 4.340 0.000 0.000 0.224 131 L C 0.555 177.391 176.870 -0.056 0.000 1.145 131 L CA 0.696 55.453 54.840 -0.138 0.000 0.834 131 L CB -0.728 41.192 42.059 -0.232 0.000 0.944 131 L HN 0.088 nan 8.230 nan 0.000 0.451 132 Q N -0.139 119.641 119.800 -0.033 0.000 2.435 132 Q HA -0.229 4.111 4.340 0.000 0.000 0.312 132 Q C -0.167 175.836 176.000 0.005 0.000 1.333 132 Q CA 0.055 55.855 55.803 -0.005 0.000 0.883 132 Q CB -1.446 27.291 28.738 -0.001 0.000 1.170 132 Q HN 0.227 nan 8.270 nan 0.000 0.443 133 I N 0.086 120.662 120.570 0.009 0.000 2.710 133 I HA -0.076 4.094 4.170 0.000 0.000 0.286 133 I C 1.926 178.070 176.117 0.045 0.000 1.181 133 I CA 1.258 62.579 61.300 0.035 0.000 1.430 133 I CB 0.221 38.254 38.000 0.056 0.000 1.367 133 I HN 0.420 nan 8.210 nan 0.000 0.577 134 A N 6.581 129.429 122.820 0.047 0.000 1.917 134 A HA -0.216 4.105 4.320 0.000 0.000 0.219 134 A C 1.497 179.108 177.584 0.045 0.000 1.182 134 A CA 2.077 54.138 52.037 0.040 0.000 0.633 134 A CB -0.664 18.357 19.000 0.036 0.000 0.819 134 A HN 0.872 nan 8.150 nan 0.000 0.448 135 N N -0.290 118.450 118.700 0.065 0.000 2.268 135 N HA 0.347 5.087 4.740 0.000 0.000 0.204 135 N C 1.094 176.656 175.510 0.085 0.000 1.124 135 N CA 0.889 53.982 53.050 0.071 0.000 0.838 135 N CB -0.437 38.102 38.487 0.087 0.000 0.994 135 N HN 0.305 nan 8.380 nan 0.000 0.489 136 A N 1.172 124.040 122.820 0.080 0.000 1.903 136 A HA -0.301 4.019 4.320 0.000 0.000 0.219 136 A C 2.127 179.755 177.584 0.074 0.000 1.191 136 A CA 1.892 53.984 52.037 0.091 0.000 0.638 136 A CB -0.917 18.124 19.000 0.068 0.000 0.823 136 A HN 0.522 nan 8.150 nan 0.000 0.451 137 Q N -1.479 118.345 119.800 0.041 0.000 2.226 137 Q HA -0.244 4.097 4.340 0.000 0.000 0.204 137 Q C 1.919 177.918 176.000 -0.002 0.000 0.975 137 Q CA 1.690 57.498 55.803 0.009 0.000 0.866 137 Q CB -0.058 28.683 28.738 0.004 0.000 0.915 137 Q HN 0.706 nan 8.270 nan 0.000 0.440 138 Q N -0.628 119.187 119.800 0.024 0.000 2.389 138 Q HA 0.081 4.421 4.340 0.000 0.000 0.204 138 Q C -0.127 175.912 176.000 0.065 0.000 0.944 138 Q CA 0.181 55.999 55.803 0.024 0.000 0.908 138 Q CB 0.553 29.306 28.738 0.024 0.000 1.002 138 Q HN 0.094 nan 8.270 nan 0.000 0.493 139 V N 2.000 121.988 119.914 0.123 0.000 2.521 139 V HA 0.065 4.185 4.120 0.000 0.000 0.286 139 V C -0.023 176.209 176.094 0.231 0.000 1.034 139 V CA 0.155 62.613 62.300 0.262 0.000 1.045 139 V CB 0.842 32.869 31.823 0.339 0.000 0.974 139 V HN 0.247 nan 8.190 nan 0.000 0.480 140 Q N 3.473 123.496 119.800 0.371 0.000 2.347 140 Q HA 0.554 4.894 4.340 0.000 0.000 0.271 140 Q C -1.470 174.903 176.000 0.621 0.000 1.064 140 Q CA -0.543 55.501 55.803 0.402 0.000 0.800 140 Q CB 2.406 31.357 28.738 0.356 0.000 1.304 140 Q HN 0.749 nan 8.270 nan 0.000 0.438 141 C N 1.793 121.329 119.300 0.394 0.000 2.456 141 C HA 0.621 5.082 4.460 0.000 0.000 0.325 141 C C -0.433 174.393 174.990 -0.273 0.000 1.217 141 C CA -0.532 58.435 59.018 -0.085 0.000 1.687 141 C CB 1.463 28.515 27.740 -1.147 0.000 2.270 141 C HN 0.775 nan 8.230 nan 0.000 0.499 142 Q N 0.721 120.365 119.800 -0.259 0.000 2.379 142 Q HA 0.624 4.965 4.340 0.000 0.000 0.278 142 Q C -1.489 174.549 176.000 0.063 0.000 1.068 142 Q CA -0.535 55.173 55.803 -0.159 0.000 0.816 142 Q CB 2.859 31.284 28.738 -0.522 0.000 1.387 142 Q HN 0.571 nan 8.270 nan 0.000 0.413 143 V N 0.929 120.945 119.914 0.170 0.000 2.435 143 V HA 0.855 4.975 4.120 0.000 0.000 0.290 143 V C -1.282 174.741 176.094 -0.118 0.000 1.030 143 V CA -0.248 62.110 62.300 0.095 0.000 0.881 143 V CB 1.276 33.168 31.823 0.115 0.000 0.983 143 V HN 0.835 nan 8.190 nan 0.000 0.445 144 A N 6.012 128.692 122.820 -0.234 0.000 2.319 144 A HA 0.687 5.008 4.320 0.000 0.000 0.310 144 A C -0.524 176.986 177.584 -0.123 0.000 1.152 144 A CA -0.759 51.153 52.037 -0.209 0.000 0.783 144 A CB 0.658 19.461 19.000 -0.328 0.000 1.184 144 A HN 0.814 nan 8.150 nan 0.000 0.474 145 N N 3.824 122.396 118.700 -0.212 0.000 2.439 145 N HA 0.077 4.817 4.740 0.000 0.000 0.249 145 N C 1.182 176.428 175.510 -0.440 0.000 1.003 145 N CA -0.514 52.267 53.050 -0.449 0.000 0.942 145 N CB 0.940 38.899 38.487 -0.881 0.000 1.115 145 N HN 0.982 nan 8.380 nan 0.000 0.505 146 W N 4.497 125.672 121.300 -0.208 0.000 2.342 146 W HA -0.166 4.494 4.660 0.000 0.000 0.297 146 W C 0.238 176.746 176.519 -0.018 0.000 1.213 146 W CA 0.087 57.411 57.345 -0.034 0.000 1.251 146 W CB -0.802 28.721 29.460 0.105 0.000 1.136 146 W HN 0.294 nan 8.180 nan 0.000 0.526 150 G N 1.629 110.481 108.800 0.087 0.000 2.422 150 G HA2 -0.172 3.789 3.960 0.000 0.000 0.218 150 G HA3 -0.172 3.789 3.960 0.000 0.000 0.218 150 G C 1.645 176.649 174.900 0.173 0.000 1.146 150 G CA 1.581 46.749 45.100 0.114 0.000 0.769 150 G HN 1.076 nan 8.290 nan 0.000 0.547 151 S N 0.215 116.002 115.700 0.145 0.000 2.383 151 S HA -0.074 4.397 4.470 0.000 0.000 0.227 151 S C 2.273 176.989 174.600 0.194 0.000 1.026 151 S CA 1.345 59.628 58.200 0.138 0.000 0.981 151 S CB -0.428 62.834 63.200 0.104 0.000 0.818 151 S HN 0.103 nan 8.310 nan 0.000 0.472 152 V N 1.057 121.135 119.914 0.274 0.000 2.307 152 V HA -0.120 4.000 4.120 0.000 0.000 0.245 152 V C 2.297 178.620 176.094 0.383 0.000 1.045 152 V CA 1.985 64.537 62.300 0.421 0.000 1.024 152 V CB -1.080 31.009 31.823 0.443 0.000 0.651 152 V HN 0.668 nan 8.190 nan 0.000 0.449 153 Y N 1.169 121.564 120.300 0.158 0.000 2.224 153 Y HA -0.238 4.312 4.550 0.000 0.000 0.289 153 Y C 2.615 178.587 175.900 0.119 0.000 1.146 153 Y CA 2.286 60.458 58.100 0.119 0.000 1.182 153 Y CB -0.145 38.353 38.460 0.063 0.000 0.983 153 Y HN 0.113 nan 8.280 nan 0.000 0.524 154 K N -0.030 120.472 120.400 0.169 0.000 2.057 154 K HA -0.187 4.133 4.320 0.000 0.000 0.206 154 K C 2.058 178.627 176.600 -0.051 0.000 1.050 154 K CA 1.476 57.783 56.287 0.032 0.000 0.935 154 K CB -0.383 32.187 32.500 0.117 0.000 0.715 154 K HN 0.414 nan 8.250 nan 0.000 0.439 155 L N 1.121 122.351 121.223 0.010 0.000 2.046 155 L HA -0.091 4.249 4.340 0.000 0.000 0.208 155 L C 2.223 179.067 176.870 -0.043 0.000 1.077 155 L CA 2.003 56.790 54.840 -0.088 0.000 0.747 155 L CB -0.668 41.250 42.059 -0.236 0.000 0.896 155 L HN 0.205 nan 8.230 nan 0.000 0.432 156 A N -0.563 122.391 122.820 0.222 0.000 1.940 156 A HA -0.295 4.026 4.320 0.000 0.000 0.219 156 A C 2.435 180.014 177.584 -0.010 0.000 1.176 156 A CA 2.078 54.266 52.037 0.251 0.000 0.631 156 A CB -0.636 18.521 19.000 0.262 0.000 0.814 156 A HN 0.521 nan 8.150 nan 0.000 0.446 157 K N -0.116 120.171 120.400 -0.188 0.000 2.026 157 K HA -0.191 4.129 4.320 0.000 0.000 0.208 157 K C 1.896 178.402 176.600 -0.156 0.000 1.048 157 K CA 1.770 57.921 56.287 -0.226 0.000 0.929 157 K CB -0.219 32.036 32.500 -0.408 0.000 0.713 157 K HN 0.609 nan 8.250 nan 0.000 0.439 158 E N 0.380 120.475 120.200 -0.174 0.000 2.077 158 E HA -0.172 4.178 4.350 0.000 0.000 0.193 158 E C 2.074 178.535 176.600 -0.231 0.000 0.989 158 E CA 1.338 57.637 56.400 -0.169 0.000 0.800 158 E CB -0.008 29.595 29.700 -0.163 0.000 0.746 158 E HN 0.323 nan 8.360 nan 0.000 0.452 159 L N -0.790 120.193 121.223 -0.400 0.000 2.127 159 L HA -0.085 4.255 4.340 0.000 0.000 0.203 159 L C 1.614 178.196 176.870 -0.479 0.000 1.080 159 L CA 0.878 55.330 54.840 -0.647 0.000 0.768 159 L CB -0.024 41.264 42.059 -1.286 0.000 0.924 159 L HN 0.179 nan 8.230 nan 0.000 0.444 160 Y N -1.004 119.295 120.300 -0.001 0.000 2.426 160 Y HA 0.411 4.961 4.550 0.000 0.000 0.249 160 Y C 1.642 177.541 175.900 -0.001 0.000 1.103 160 Y CA -0.116 57.995 58.100 0.018 0.000 1.256 160 Y CB -0.432 38.050 38.460 0.038 0.000 1.208 160 Y HN 0.166 nan 8.280 nan 0.000 0.519 161 G N 1.909 110.756 108.800 0.079 0.000 2.583 161 G HA2 -0.430 3.530 3.960 0.000 0.000 0.292 161 G HA3 -0.430 3.530 3.960 0.000 0.000 0.292 161 G C 0.756 175.688 174.900 0.053 0.000 1.203 161 G CA 0.815 45.936 45.100 0.036 0.000 0.987 161 G HN 0.404 nan 8.290 nan 0.000 0.554 162 D N 0.647 121.079 120.400 0.052 0.000 2.363 162 D HA 0.038 4.679 4.640 0.000 0.000 0.226 162 D C 1.920 178.252 176.300 0.053 0.000 1.020 162 D CA 1.304 55.336 54.000 0.054 0.000 0.892 162 D CB -0.217 40.614 40.800 0.050 0.000 0.900 162 D HN 0.680 nan 8.370 nan 0.000 0.531 163 Q N -0.369 119.470 119.800 0.065 0.000 2.320 163 Q HA 0.035 4.376 4.340 0.000 0.000 0.201 163 Q C 1.152 177.165 176.000 0.021 0.000 0.910 163 Q CA 0.063 55.893 55.803 0.045 0.000 0.946 163 Q CB 0.397 29.169 28.738 0.056 0.000 1.062 163 Q HN 0.221 nan 8.270 nan 0.000 0.503 164 E N 0.865 121.098 120.200 0.054 0.000 2.072 164 E HA -0.084 4.267 4.350 0.000 0.000 0.191 164 E C 0.968 177.545 176.600 -0.038 0.000 0.985 164 E CA 1.418 57.827 56.400 0.015 0.000 0.801 164 E CB -0.159 29.591 29.700 0.083 0.000 0.750 164 E HN 0.331 nan 8.360 nan 0.000 0.452 165 G N -1.210 107.583 108.800 -0.013 0.000 2.641 165 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 165 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 165 G C 0.665 175.537 174.900 -0.046 0.000 1.315 165 G CA 0.290 45.363 45.100 -0.046 0.000 0.907 165 G HN 0.340 nan 8.290 nan 0.000 0.572 166 S N -1.220 114.426 115.700 -0.090 0.000 2.554 166 S HA 0.324 4.794 4.470 0.000 0.000 0.227 166 S C 0.273 174.843 174.600 -0.051 0.000 1.050 166 S CA 1.122 59.281 58.200 -0.069 0.000 0.927 166 S CB 0.560 63.695 63.200 -0.109 0.000 0.859 166 S HN 1.058 nan 8.310 nan 0.000 0.494 167 H N 0.062 119.031 119.070 -0.169 0.000 2.974 167 H HA 0.597 5.153 4.556 0.000 0.000 0.366 167 H C -0.442 174.796 175.328 -0.150 0.000 1.155 167 H CA -0.006 55.941 56.048 -0.168 0.000 1.186 167 H CB 1.337 31.021 29.762 -0.129 0.000 1.799 167 H HN 0.128 nan 8.280 nan 0.000 0.541 168 A N 2.872 125.240 122.820 -0.753 0.000 2.667 168 A HA -0.137 4.183 4.320 0.000 0.000 0.298 168 A C 0.438 177.900 177.584 -0.203 0.000 1.483 168 A CA 1.035 52.859 52.037 -0.356 0.000 0.738 168 A CB -2.702 16.137 19.000 -0.269 0.000 1.067 168 A HN 1.188 nan 8.150 nan 0.000 0.451 169 T N -1.811 112.626 114.554 -0.193 0.000 2.913 169 T HA 0.572 4.922 4.350 0.000 0.000 0.297 169 T C -0.789 173.777 174.700 -0.224 0.000 1.029 169 T CA -1.145 60.842 62.100 -0.188 0.000 1.104 169 T CB 1.216 69.979 68.868 -0.176 0.000 0.964 169 T HN 0.216 nan 8.240 nan 0.000 0.532 170 P HA -0.170 nan 4.420 nan 0.000 0.218 170 P C 1.841 178.913 177.300 -0.380 0.000 1.148 170 P CA 1.420 64.203 63.100 -0.528 0.000 0.822 170 P CB -0.175 30.825 31.700 -1.167 0.000 0.784 171 S N 1.160 116.671 115.700 -0.315 0.000 2.356 171 S HA -0.219 4.252 4.470 0.000 0.000 0.223 171 S C 2.126 176.620 174.600 -0.177 0.000 1.032 171 S CA 1.461 59.408 58.200 -0.422 0.000 1.005 171 S CB -1.382 61.347 63.200 -0.785 0.000 0.867 171 S HN 0.398 nan 8.310 nan 0.000 0.449 172 E N 1.182 121.380 120.200 -0.004 0.000 2.107 172 E HA -0.065 4.285 4.350 0.000 0.000 0.191 172 E C 1.999 178.643 176.600 0.074 0.000 0.982 172 E CA 1.208 57.739 56.400 0.218 0.000 0.809 172 E CB -0.624 29.198 29.700 0.203 0.000 0.756 172 E HN 0.431 nan 8.360 nan 0.000 0.459 173 V N 2.018 121.925 119.914 -0.012 0.000 2.343 173 V HA -0.268 3.852 4.120 0.000 0.000 0.247 173 V C 2.706 178.832 176.094 0.053 0.000 1.051 173 V CA 1.815 64.103 62.300 -0.020 0.000 1.036 173 V CB -0.854 30.933 31.823 -0.059 0.000 0.654 173 V HN 0.491 nan 8.190 nan 0.000 0.451 174 A N 0.123 123.010 122.820 0.110 0.000 1.892 174 A HA -0.262 4.058 4.320 0.000 0.000 0.218 174 A C 2.199 179.939 177.584 0.259 0.000 1.188 174 A CA 2.380 54.563 52.037 0.245 0.000 0.631 174 A CB -0.729 18.563 19.000 0.487 0.000 0.822 174 A HN 0.440 nan 8.150 nan 0.000 0.447 175 L N 0.560 121.926 121.223 0.239 0.000 2.012 175 L HA -0.166 4.174 4.340 0.000 0.000 0.210 175 L C 2.836 179.805 176.870 0.165 0.000 1.073 175 L CA 3.194 58.159 54.840 0.208 0.000 0.748 175 L CB -1.340 40.740 42.059 0.035 0.000 0.891 175 L HN 0.637 nan 8.230 nan 0.000 0.431 176 T N -3.413 111.198 114.554 0.096 0.000 2.788 176 T HA -0.253 4.097 4.350 0.000 0.000 0.268 176 T C 1.784 176.547 174.700 0.106 0.000 1.044 176 T CA 1.616 63.764 62.100 0.081 0.000 1.139 176 T CB -0.528 68.343 68.868 0.004 0.000 0.867 176 T HN 0.564 nan 8.240 nan 0.000 0.454 177 Q N -0.546 119.318 119.800 0.106 0.000 2.119 177 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 177 Q C 2.077 178.145 176.000 0.113 0.000 0.972 177 Q CA 1.578 57.437 55.803 0.093 0.000 0.847 177 Q CB -0.379 28.412 28.738 0.087 0.000 0.903 177 Q HN 0.711 nan 8.270 nan 0.000 0.433 178 Y N 0.822 121.144 120.300 0.036 0.000 2.181 178 Y HA -0.213 4.338 4.550 0.001 0.000 0.288 178 Y C 1.962 177.858 175.900 -0.006 0.000 1.146 178 Y CA 1.140 59.258 58.100 0.030 0.000 1.164 178 Y CB -0.157 38.341 38.460 0.063 0.000 0.982 178 Y HN -0.158 nan 8.280 nan 0.000 0.515 179 V N -1.286 118.534 119.914 -0.157 0.000 2.453 179 V HA -0.199 3.921 4.120 0.000 0.000 0.247 179 V C -0.048 175.757 176.094 -0.482 0.000 1.048 179 V CA 1.448 63.517 62.300 -0.385 0.000 1.049 179 V CB -0.668 31.000 31.823 -0.258 0.000 0.672 179 V HN 0.334 nan 8.190 nan 0.000 0.457 180 Y N 0.094 120.319 120.300 -0.125 0.000 2.511 180 Y HA 0.361 4.911 4.550 0.000 0.000 0.356 180 Y C -1.716 174.114 175.900 -0.116 0.000 1.002 180 Y CA -2.273 55.754 58.100 -0.121 0.000 1.127 180 Y CB 0.797 39.159 38.460 -0.164 0.000 1.137 180 Y HN 0.145 nan 8.280 nan 0.000 0.652 181 P HA -0.222 nan 4.420 nan 0.000 0.218 181 P C 1.268 178.553 177.300 -0.025 0.000 1.149 181 P CA 1.568 64.607 63.100 -0.103 0.000 0.817 181 P CB 0.435 31.966 31.700 -0.281 0.000 0.785 182 E N 0.982 121.194 120.200 0.021 0.000 2.265 182 E HA -0.138 4.213 4.350 0.000 0.000 0.196 182 E C 1.372 178.012 176.600 0.068 0.000 0.996 182 E CA 1.514 57.956 56.400 0.069 0.000 0.832 182 E CB -1.022 28.759 29.700 0.136 0.000 0.756 182 E HN 0.214 nan 8.360 nan 0.000 0.491 183 A N 1.123 123.980 122.820 0.063 0.000 2.460 183 A HA 0.323 4.643 4.320 0.000 0.000 0.258 183 A C 0.779 178.356 177.584 -0.010 0.000 1.300 183 A CA -0.565 51.475 52.037 0.004 0.000 0.913 183 A CB -0.386 18.565 19.000 -0.082 0.000 1.031 183 A HN 0.132 nan 8.150 nan 0.000 0.512 184 I N 1.658 122.231 120.570 0.004 0.000 2.668 184 I HA 0.003 4.173 4.170 0.000 0.000 0.285 184 I C 0.012 176.124 176.117 -0.008 0.000 1.168 184 I CA 0.349 61.648 61.300 -0.001 0.000 1.424 184 I CB 0.580 38.583 38.000 0.005 0.000 1.377 184 I HN 0.094 nan 8.210 nan 0.000 0.560 185 K N 6.934 127.326 120.400 -0.015 0.000 2.138 185 K HA 0.424 4.745 4.320 0.000 0.000 0.263 185 K C -0.619 175.976 176.600 -0.009 0.000 0.965 185 K CA -0.610 55.668 56.287 -0.015 0.000 0.868 185 K CB 1.541 34.027 32.500 -0.025 0.000 1.083 185 K HN 0.528 nan 8.250 nan 0.000 0.443 186 Q N 0.834 120.631 119.800 -0.005 0.000 2.325 186 Q HA 0.629 4.970 4.340 0.000 0.000 0.262 186 Q C -1.123 174.877 176.000 -0.000 0.000 0.968 186 Q CA -0.628 55.175 55.803 -0.001 0.000 0.877 186 Q CB 1.934 30.672 28.738 0.001 0.000 1.253 186 Q HN 0.724 nan 8.270 nan 0.000 0.448 187 A N 3.643 126.464 122.820 0.001 0.000 2.605 187 A HA 0.674 4.994 4.320 0.000 0.000 0.294 187 A C -2.761 174.827 177.584 0.006 0.000 1.062 187 A CA -1.168 50.872 52.037 0.005 0.000 0.682 187 A CB 1.103 20.106 19.000 0.005 0.000 1.278 187 A HN 0.491 nan 8.150 nan 0.000 0.410 188 P HA 0.521 nan 4.420 nan 0.000 0.275 188 P C -1.060 176.247 177.300 0.012 0.000 1.228 188 P CA 0.016 63.122 63.100 0.011 0.000 0.786 188 P CB 0.565 32.273 31.700 0.013 0.000 0.927 189 L N 1.682 122.911 121.223 0.010 0.000 2.325 189 L HA 0.266 4.606 4.340 0.000 0.000 0.281 189 L C 0.780 177.658 176.870 0.013 0.000 1.004 189 L CA -0.847 54.000 54.840 0.010 0.000 0.823 189 L CB 1.588 43.649 42.059 0.003 0.000 1.236 189 L HN 0.423 nan 8.230 nan 0.000 0.415 190 S N 2.665 118.375 115.700 0.018 0.000 2.558 190 S HA 0.070 4.540 4.470 0.000 0.000 0.293 190 S C -1.332 173.277 174.600 0.014 0.000 1.292 190 S CA -0.814 57.396 58.200 0.017 0.000 1.063 190 S CB 0.363 63.576 63.200 0.020 0.000 0.831 190 S HN 0.565 nan 8.310 nan 0.000 0.499 191 P HA 0.006 nan 4.420 nan 0.000 0.219 191 P C -0.046 177.261 177.300 0.012 0.000 1.150 191 P CA 1.058 64.166 63.100 0.012 0.000 0.814 191 P CB 0.059 31.766 31.700 0.012 0.000 0.787 192 E N 0.201 120.408 120.200 0.012 0.000 2.249 192 E HA 0.370 4.720 4.350 0.000 0.000 0.280 192 E C -0.541 176.067 176.600 0.013 0.000 1.016 192 E CA -0.808 55.599 56.400 0.011 0.000 0.830 192 E CB 2.353 32.058 29.700 0.008 0.000 1.081 192 E HN -0.158 nan 8.360 nan 0.000 0.395 193 V N 1.415 121.337 119.914 0.014 0.000 2.588 193 V HA 0.566 4.687 4.120 0.000 0.000 0.304 193 V C -0.573 175.536 176.094 0.026 0.000 1.042 193 V CA -0.755 61.557 62.300 0.020 0.000 0.877 193 V CB 1.716 33.547 31.823 0.013 0.000 0.996 193 V HN 0.802 nan 8.190 nan 0.000 0.425 194 A N 5.252 128.098 122.820 0.044 0.000 2.540 194 A HA 0.588 4.908 4.320 0.000 0.000 0.239 194 A C 0.633 178.274 177.584 0.095 0.000 1.061 194 A CA 0.735 52.802 52.037 0.051 0.000 0.758 194 A CB -0.009 19.006 19.000 0.025 0.000 0.991 194 A HN 1.504 nan 8.150 nan 0.000 0.502 195 S N 1.574 117.309 115.700 0.058 0.000 2.786 195 S HA 0.936 5.406 4.470 0.000 0.000 0.307 195 S C 0.378 175.006 174.600 0.047 0.000 1.121 195 S CA -0.059 58.154 58.200 0.022 0.000 0.975 195 S CB 1.031 64.235 63.200 0.007 0.000 1.220 195 S HN 2.694 nan 8.310 nan 0.000 0.550 196 G N -0.261 108.499 108.800 -0.067 0.000 2.707 196 G HA2 -0.008 3.952 3.960 0.000 0.000 0.686 196 G HA3 -0.008 3.952 3.960 0.000 0.000 0.686 196 G C -0.394 174.402 174.900 -0.174 0.000 1.315 196 G CA -0.238 44.858 45.100 -0.006 0.000 0.832 196 G HN 0.973 nan 8.290 nan 0.000 0.573 197 H N 0.269 119.376 119.070 0.062 0.000 2.923 197 H HA 0.144 4.700 4.556 0.000 0.000 0.268 197 H C 1.138 176.443 175.328 -0.039 0.000 1.148 197 H CA -0.152 55.892 56.048 -0.007 0.000 1.146 197 H CB 0.783 30.532 29.762 -0.023 0.000 1.607 197 H HN 0.346 nan 8.280 nan 0.000 0.566 198 R N 1.546 122.099 120.500 0.089 0.000 2.298 198 R HA 0.453 4.794 4.340 0.000 0.000 0.310 198 R C -0.397 175.782 176.300 -0.202 0.000 1.068 198 R CA 0.048 56.075 56.100 -0.123 0.000 0.957 198 R CB 1.152 31.431 30.300 -0.035 0.000 1.003 198 R HN 0.084 nan 8.270 nan 0.000 0.454 199 I N 3.825 124.071 120.570 -0.541 0.000 2.468 199 I HA 0.283 4.454 4.170 0.000 0.000 0.285 199 I C -0.815 174.949 176.117 -0.588 0.000 1.039 199 I CA -0.562 60.529 61.300 -0.349 0.000 1.074 199 I CB 0.970 38.755 38.000 -0.358 0.000 1.228 199 I HN 0.582 nan 8.210 nan 0.000 0.436 200 Y N 2.698 123.046 120.300 0.079 0.000 2.851 200 Y HA 0.345 4.895 4.550 0.000 0.000 0.227 200 Y C 1.188 177.126 175.900 0.063 0.000 1.808 200 Y CA -0.424 57.700 58.100 0.040 0.000 1.167 200 Y CB -0.459 38.022 38.460 0.035 0.000 1.215 200 Y HN 0.477 nan 8.280 nan 0.000 0.533 201 S N 0.957 116.813 115.700 0.261 0.000 2.593 201 S HA 0.371 4.842 4.470 0.000 0.000 0.269 201 S C 1.199 175.907 174.600 0.180 0.000 1.334 201 S CA -0.179 58.117 58.200 0.159 0.000 1.015 201 S CB 1.210 64.473 63.200 0.105 0.000 0.912 201 S HN 0.733 nan 8.310 nan 0.000 0.541 202 A N 2.458 125.349 122.820 0.119 0.000 1.917 202 A HA 0.027 4.347 4.320 0.000 0.000 0.219 202 A C 2.433 180.110 177.584 0.155 0.000 1.182 202 A CA 2.171 54.278 52.037 0.116 0.000 0.633 202 A CB -1.753 17.271 19.000 0.040 0.000 0.819 202 A HN 1.411 nan 8.150 nan 0.000 0.448 203 A N -0.315 122.560 122.820 0.092 0.000 1.877 203 A HA -0.227 4.093 4.320 0.000 0.000 0.216 203 A C 1.995 179.625 177.584 0.076 0.000 1.186 203 A CA 1.883 53.951 52.037 0.053 0.000 0.620 203 A CB -0.714 18.298 19.000 0.020 0.000 0.822 203 A HN 0.647 nan 8.150 nan 0.000 0.443 204 D N -1.327 119.138 120.400 0.108 0.000 2.123 204 D HA -0.203 4.437 4.640 0.000 0.000 0.196 204 D C 1.813 178.192 176.300 0.133 0.000 0.992 204 D CA 1.553 55.618 54.000 0.109 0.000 0.833 204 D CB -0.183 40.713 40.800 0.160 0.000 0.954 204 D HN 0.383 nan 8.370 nan 0.000 0.455 205 F N 1.692 121.706 119.950 0.106 0.000 2.095 205 F HA -0.166 4.361 4.527 0.001 0.000 0.298 205 F C 2.725 178.666 175.800 0.235 0.000 1.104 205 F CA 1.850 59.972 58.000 0.204 0.000 1.232 205 F CB -0.243 38.880 39.000 0.205 0.000 0.987 205 F HN -0.157 nan 8.300 nan 0.000 0.475 206 R N -0.209 120.491 120.500 0.333 0.000 2.115 206 R HA -0.092 4.248 4.340 0.000 0.000 0.230 206 R C 2.014 178.323 176.300 0.014 0.000 1.111 206 R CA 1.442 57.653 56.100 0.185 0.000 0.976 206 R CB -0.467 29.740 30.300 -0.156 0.000 0.870 206 R HN 0.277 nan 8.270 nan 0.000 0.445 207 V N 1.007 120.897 119.914 -0.040 0.000 2.295 207 V HA -0.251 3.869 4.120 0.000 0.000 0.246 207 V C 2.368 178.346 176.094 -0.193 0.000 1.049 207 V CA 2.084 64.329 62.300 -0.091 0.000 1.024 207 V CB -0.502 31.277 31.823 -0.073 0.000 0.648 207 V HN 0.382 nan 8.190 nan 0.000 0.447 208 R N -1.171 119.117 120.500 -0.353 0.000 2.092 208 R HA -0.084 4.257 4.340 0.000 0.000 0.231 208 R C 0.120 175.883 176.300 -0.896 0.000 1.119 208 R CA 1.170 56.824 56.100 -0.744 0.000 0.970 208 R CB -0.045 29.507 30.300 -1.246 0.000 0.864 208 R HN 0.540 nan 8.270 nan 0.000 0.440 209 Y N -0.993 119.147 120.300 -0.268 0.000 2.662 209 Y HA 0.300 4.850 4.550 0.000 0.000 0.358 209 Y C -2.023 173.883 175.900 0.011 0.000 1.041 209 Y CA -2.818 55.139 58.100 -0.239 0.000 1.184 209 Y CB 1.239 39.351 38.460 -0.580 0.000 1.114 209 Y HN -0.049 nan 8.280 nan 0.000 0.650 210 P HA -0.146 nan 4.420 nan 0.000 0.218 210 P C 1.053 178.539 177.300 0.311 0.000 1.149 210 P CA 1.707 64.913 63.100 0.177 0.000 0.817 210 P CB 0.395 32.136 31.700 0.069 0.000 0.785 211 D N -2.132 118.409 120.400 0.235 0.000 2.350 211 D HA 0.098 4.739 4.640 0.000 0.000 0.213 211 D C 1.454 177.824 176.300 0.117 0.000 1.031 211 D CA 0.689 54.816 54.000 0.212 0.000 0.861 211 D CB -0.576 40.289 40.800 0.109 0.000 0.926 211 D HN 0.232 nan 8.370 nan 0.000 0.520 212 G N 0.198 109.064 108.800 0.109 0.000 2.213 212 G HA2 -0.280 3.681 3.960 0.000 0.000 0.226 212 G HA3 -0.280 3.681 3.960 0.000 0.000 0.226 212 G C 0.551 175.492 174.900 0.068 0.000 0.992 212 G CA -0.006 45.011 45.100 -0.138 0.000 0.632 212 G HN 0.449 nan 8.290 nan 0.000 0.511 216 S N -0.108 115.559 115.700 -0.055 0.000 2.537 216 S HA 0.684 5.154 4.470 0.000 0.000 0.301 216 S C -0.757 173.807 174.600 -0.061 0.000 1.092 216 S CA -0.821 57.336 58.200 -0.071 0.000 1.048 216 S CB 2.418 65.555 63.200 -0.104 0.000 1.053 216 S HN 0.036 nan 8.310 nan 0.000 0.501 217 N N 2.464 121.119 118.700 -0.075 0.000 2.898 217 N HA 0.379 5.119 4.740 0.000 0.000 0.245 217 N C -1.880 173.559 175.510 -0.119 0.000 1.185 217 N CA -2.423 50.587 53.050 -0.065 0.000 0.879 217 N CB 1.080 39.552 38.487 -0.025 0.000 1.157 217 N HN 0.411 nan 8.380 nan 0.000 0.503 218 P HA 0.000 nan 4.420 nan 0.000 0.230 218 P C 1.220 178.467 177.300 -0.088 0.000 1.158 218 P CA 0.524 63.542 63.100 -0.135 0.000 0.769 218 P CB 0.122 31.760 31.700 -0.104 0.000 0.807 219 G N 0.502 109.272 108.800 -0.050 0.000 2.498 219 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 219 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 219 G C 1.465 176.372 174.900 0.012 0.000 1.119 219 G CA 0.166 45.258 45.100 -0.014 0.000 0.766 219 G HN 0.270 nan 8.290 nan 0.000 0.552 220 L N 0.524 121.749 121.223 0.003 0.000 2.465 220 L HA 0.214 4.554 4.340 0.000 0.000 0.224 220 L C 1.983 178.976 176.870 0.205 0.000 1.145 220 L CA -0.172 54.741 54.840 0.121 0.000 0.834 220 L CB -0.380 41.798 42.059 0.198 0.000 0.944 220 L HN 0.201 nan 8.230 nan 0.000 0.451 221 A N 0.583 123.439 122.820 0.059 0.000 2.498 221 A HA 0.371 4.691 4.320 0.000 0.000 0.239 221 A C 0.536 178.182 177.584 0.104 0.000 1.068 221 A CA 0.366 52.495 52.037 0.153 0.000 0.766 221 A CB -0.010 19.023 19.000 0.054 0.000 1.003 221 A HN 0.319 nan 8.150 nan 0.000 0.497 222 T N -0.601 113.989 114.554 0.059 0.000 2.906 222 T HA 0.674 5.024 4.350 0.000 0.000 0.295 222 T C -2.224 172.500 174.700 0.040 0.000 1.061 222 T CA -1.528 60.530 62.100 -0.071 0.000 1.000 222 T CB 2.130 70.812 68.868 -0.310 0.000 1.103 222 T HN 0.317 nan 8.240 nan 0.000 0.486 223 P HA -0.029 nan 4.420 nan 0.000 0.222 223 P C 0.835 178.211 177.300 0.128 0.000 1.147 223 P CA 1.025 64.213 63.100 0.147 0.000 0.790 223 P CB 0.268 32.048 31.700 0.134 0.000 0.780 224 E N -0.375 119.848 120.200 0.039 0.000 2.047 224 E HA -0.173 4.177 4.350 0.000 0.000 0.191 224 E C 2.148 178.789 176.600 0.069 0.000 0.987 224 E CA 1.259 57.670 56.400 0.017 0.000 0.799 224 E CB -1.223 28.470 29.700 -0.011 0.000 0.752 224 E HN 0.531 nan 8.360 nan 0.000 0.449 225 H N -0.728 118.380 119.070 0.064 0.000 2.352 225 H HA -0.089 4.468 4.556 0.000 0.000 0.299 225 H C 2.177 177.605 175.328 0.166 0.000 1.097 225 H CA 0.519 56.611 56.048 0.074 0.000 1.311 225 H CB -0.219 29.717 29.762 0.290 0.000 1.377 225 H HN 0.295 nan 8.280 nan 0.000 0.504 226 G N 1.226 110.250 108.800 0.373 0.000 2.476 226 G HA2 -0.362 3.598 3.960 0.000 0.000 0.218 226 G HA3 -0.362 3.598 3.960 0.000 0.000 0.218 226 G C 1.568 176.489 174.900 0.034 0.000 1.164 226 G CA 1.058 46.362 45.100 0.340 0.000 0.768 226 G HN 0.336 nan 8.290 nan 0.000 0.560 227 K N 0.111 120.241 120.400 -0.450 0.000 2.063 227 K HA -0.165 4.155 4.320 0.000 0.000 0.208 227 K C 2.646 179.089 176.600 -0.262 0.000 1.048 227 K CA 1.668 57.406 56.287 -0.915 0.000 0.928 227 K CB -0.221 31.762 32.500 -0.862 0.000 0.713 227 K HN 0.442 nan 8.250 nan 0.000 0.442 228 Q N -0.571 119.132 119.800 -0.162 0.000 2.050 228 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 228 Q C 2.075 178.005 176.000 -0.116 0.000 0.980 228 Q CA 1.898 57.598 55.803 -0.171 0.000 0.840 228 Q CB -0.190 28.372 28.738 -0.294 0.000 0.898 228 Q HN 0.279 nan 8.270 nan 0.000 0.424 229 F N -0.602 119.406 119.950 0.097 0.000 2.134 229 F HA -0.237 4.290 4.527 0.000 0.000 0.299 229 F C 2.251 178.117 175.800 0.110 0.000 1.097 229 F CA 1.236 59.342 58.000 0.176 0.000 1.264 229 F CB -0.901 38.278 39.000 0.297 0.000 1.001 229 F HN 0.131 nan 8.300 nan 0.000 0.479 230 Y N 1.337 121.717 120.300 0.133 0.000 2.114 230 Y HA -0.306 4.245 4.550 0.000 0.000 0.282 230 Y C 2.187 178.116 175.900 0.048 0.000 1.165 230 Y CA 2.093 60.219 58.100 0.044 0.000 1.148 230 Y CB -0.613 37.895 38.460 0.079 0.000 0.972 230 Y HN -0.013 nan 8.280 nan 0.000 0.504 231 D N 0.022 120.442 120.400 0.034 0.000 2.144 231 D HA -0.150 4.491 4.640 0.000 0.000 0.200 231 D C 2.320 178.589 176.300 -0.052 0.000 0.978 231 D CA 1.494 55.474 54.000 -0.034 0.000 0.833 231 D CB -0.380 40.441 40.800 0.036 0.000 0.961 231 D HN 0.418 nan 8.370 nan 0.000 0.470 232 L N 0.658 121.887 121.223 0.009 0.000 2.027 232 L HA -0.119 4.222 4.340 0.000 0.000 0.206 232 L C 2.553 179.471 176.870 0.080 0.000 1.074 232 L CA 1.166 56.038 54.840 0.053 0.000 0.745 232 L CB -0.433 41.684 42.059 0.097 0.000 0.898 232 L HN -0.034 nan 8.230 nan 0.000 0.433 233 A N -0.375 122.513 122.820 0.113 0.000 1.902 233 A HA -0.152 4.168 4.320 0.000 0.000 0.217 233 A C 2.325 179.916 177.584 0.011 0.000 1.181 233 A CA 1.840 53.960 52.037 0.139 0.000 0.623 233 A CB -0.833 18.284 19.000 0.195 0.000 0.818 233 A HN 0.201 nan 8.150 nan 0.000 0.443 234 V N 0.108 119.927 119.914 -0.159 0.000 2.358 234 V HA -0.240 3.880 4.120 0.000 0.000 0.246 234 V C 2.526 178.585 176.094 -0.058 0.000 1.047 234 V CA 2.345 64.536 62.300 -0.182 0.000 1.035 234 V CB -0.611 30.970 31.823 -0.404 0.000 0.658 234 V HN 0.706 nan 8.190 nan 0.000 0.452 235 K N 0.188 120.566 120.400 -0.036 0.000 2.025 235 K HA -0.235 4.085 4.320 0.000 0.000 0.207 235 K C 2.232 178.855 176.600 0.040 0.000 1.049 235 K CA 1.980 58.270 56.287 0.005 0.000 0.933 235 K CB -0.124 32.381 32.500 0.009 0.000 0.714 235 K HN 0.521 nan 8.250 nan 0.000 0.438 236 E N 0.351 120.588 120.200 0.061 0.000 2.072 236 E HA -0.128 4.222 4.350 0.000 0.000 0.191 236 E C 1.945 178.615 176.600 0.118 0.000 0.985 236 E CA 0.913 57.365 56.400 0.087 0.000 0.801 236 E CB 0.073 29.834 29.700 0.103 0.000 0.750 236 E HN 0.320 nan 8.360 nan 0.000 0.452 237 L N 0.300 121.608 121.223 0.141 0.000 2.313 237 L HA -0.045 4.295 4.340 0.000 0.000 0.214 237 L C 2.404 179.384 176.870 0.183 0.000 1.119 237 L CA 0.275 55.248 54.840 0.222 0.000 0.809 237 L CB -0.095 42.124 42.059 0.267 0.000 0.933 237 L HN 0.098 nan 8.230 nan 0.000 0.449 238 S N 0.377 116.138 115.700 0.102 0.000 2.355 238 S HA -0.181 4.289 4.470 0.000 0.000 0.222 238 S C 1.732 176.387 174.600 0.092 0.000 1.031 238 S CA 1.709 59.956 58.200 0.079 0.000 0.993 238 S CB -0.291 62.931 63.200 0.037 0.000 0.859 238 S HN 0.455 nan 8.310 nan 0.000 0.453 239 N N 1.254 120.000 118.700 0.076 0.000 2.084 239 N HA -0.074 4.667 4.740 0.000 0.000 0.190 239 N C 1.765 177.314 175.510 0.065 0.000 1.030 239 N CA 1.634 54.722 53.050 0.062 0.000 0.849 239 N CB -0.724 37.796 38.487 0.056 0.000 1.012 239 N HN 0.335 nan 8.380 nan 0.000 0.423 240 G N -1.143 107.719 108.800 0.103 0.000 2.418 240 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 240 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 240 G C 1.471 176.351 174.900 -0.034 0.000 1.158 240 G CA 0.988 46.165 45.100 0.128 0.000 0.771 240 G HN 0.491 nan 8.290 nan 0.000 0.545 241 Y N 1.069 121.143 120.300 -0.378 0.000 2.145 241 Y HA -0.015 4.535 4.550 0.000 0.000 0.286 241 Y C 2.559 178.330 175.900 -0.215 0.000 1.145 241 Y CA 1.380 59.072 58.100 -0.679 0.000 1.148 241 Y CB -0.239 37.863 38.460 -0.597 0.000 0.981 241 Y HN 0.110 nan 8.280 nan 0.000 0.507 242 L N -0.020 121.146 121.223 -0.096 0.000 2.046 242 L HA -0.206 4.134 4.340 0.000 0.000 0.208 242 L C 2.385 179.169 176.870 -0.144 0.000 1.077 242 L CA 1.756 56.528 54.840 -0.114 0.000 0.747 242 L CB -0.561 41.505 42.059 0.012 0.000 0.896 242 L HN 0.271 nan 8.230 nan 0.000 0.432 243 E N -0.410 119.752 120.200 -0.063 0.000 2.085 243 E HA -0.260 4.090 4.350 0.000 0.000 0.194 243 E C 1.995 178.595 176.600 -0.001 0.000 0.994 243 E CA 1.437 57.827 56.400 -0.017 0.000 0.801 243 E CB -0.190 29.531 29.700 0.036 0.000 0.743 243 E HN 0.326 nan 8.360 nan 0.000 0.453 244 F N 1.684 121.521 119.950 -0.187 0.000 2.051 244 F HA -0.226 4.302 4.527 0.000 0.000 0.296 244 F C 2.311 177.965 175.800 -0.242 0.000 1.122 244 F CA 1.659 59.555 58.000 -0.173 0.000 1.201 244 F CB -0.780 38.125 39.000 -0.160 0.000 0.978 244 F HN -0.082 nan 8.300 nan 0.000 0.472 245 V N -0.928 118.604 119.914 -0.635 0.000 2.490 245 V HA -0.251 3.869 4.120 0.000 0.000 0.250 245 V C 1.642 177.492 176.094 -0.405 0.000 1.061 245 V CA 2.426 64.314 62.300 -0.688 0.000 1.064 245 V CB -1.458 29.938 31.823 -0.710 0.000 0.670 245 V HN 0.476 nan 8.190 nan 0.000 0.461 246 N N 1.134 119.666 118.700 -0.281 0.000 2.446 246 N HA 0.358 5.099 4.740 0.000 0.000 0.179 246 N C 0.894 176.321 175.510 -0.138 0.000 1.054 246 N CA 0.466 53.410 53.050 -0.175 0.000 0.905 246 N CB -0.064 38.352 38.487 -0.119 0.000 0.973 246 N HN 0.674 nan 8.380 nan 0.000 0.448 247 A N 1.587 124.325 122.820 -0.138 0.000 2.406 247 A HA 0.107 4.427 4.320 0.000 0.000 0.243 247 A C 0.180 177.705 177.584 -0.099 0.000 1.082 247 A CA -0.554 51.434 52.037 -0.082 0.000 0.786 247 A CB 0.198 19.185 19.000 -0.021 0.000 1.029 247 A HN 0.304 nan 8.150 nan 0.000 0.495 248 D N 0.000 120.364 120.400 -0.059 0.000 6.856 248 D HA 0.000 4.640 4.640 0.000 0.000 0.175 248 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 248 D CB 0.000 40.779 40.800 -0.036 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683