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 2e89_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNPESRVIRK VLALQNDEKI FSGERRVLIA FSGGVDSVVL TDVLLKLKNY DATA SEQUENCE FSLKEVALAH FNHMLRESAE RDEEFCKEFA KERNMKIFVG KEDVRAFAKE DATA SEQUENCE NRMSLEEAGR FLRYKFLKEI LESEGFDCIA TAHHLNDLLE TSLLFFTRGT DATA SEQUENCE GLDGLIGFLP KEEVIRRPLY YVKRSEIEEY AKFKGLRWVE DETNYEVSIP DATA SEQUENCE RNRIRHRVIP ELKRINENLE DTFLKMVKVL RAEREFLEEE AQKLYKEVKK DATA SEQUENCE GNcLDVKKLK EKPLALQRRV IRKFIGEKDY EKVELVRSLL EKGGEVNLGK DATA SEQUENCE GKVLKRKERW LcFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 N N 4.731 123.332 118.700 -0.165 0.000 2.408 2 N HA 0.618 5.210 4.740 -0.247 0.000 0.260 2 N C -2.579 172.660 175.510 -0.451 0.000 1.242 2 N CA -1.206 51.621 53.050 -0.371 0.000 0.959 2 N CB 0.226 38.463 38.487 -0.417 0.000 1.201 2 N HN 0.251 nan 8.380 nan 0.000 0.511 3 P HA -0.231 nan 4.420 nan 0.000 0.216 3 P C 0.989 178.149 177.300 -0.233 0.000 1.153 3 P CA 1.429 64.242 63.100 -0.479 0.000 0.858 3 P CB 0.117 31.460 31.700 -0.595 0.000 0.789 4 E N 0.031 120.013 120.200 -0.364 0.000 2.028 4 E HA -0.174 4.028 4.350 -0.247 0.000 0.191 4 E C 2.028 178.702 176.600 0.124 0.000 0.988 4 E CA 1.996 58.293 56.400 -0.173 0.000 0.799 4 E CB -0.476 29.150 29.700 -0.124 0.000 0.755 4 E HN 0.206 nan 8.360 nan 0.000 0.447 5 S N 0.439 116.149 115.700 0.018 0.000 2.419 5 S HA -0.216 4.106 4.470 -0.247 0.000 0.233 5 S C 2.089 176.718 174.600 0.049 0.000 1.016 5 S CA 1.191 59.415 58.200 0.040 0.000 0.974 5 S CB -0.395 62.804 63.200 -0.002 0.000 0.786 5 S HN 0.286 nan 8.310 nan 0.000 0.492 6 R N 0.634 121.150 120.500 0.027 0.000 2.092 6 R HA 0.007 4.199 4.340 -0.247 0.000 0.231 6 R C 1.966 178.316 176.300 0.082 0.000 1.119 6 R CA 1.454 57.574 56.100 0.033 0.000 0.970 6 R CB -0.401 29.898 30.300 -0.002 0.000 0.864 6 R HN 0.395 nan 8.270 nan 0.000 0.440 7 V N 0.935 120.939 119.914 0.150 0.000 2.346 7 V HA -0.195 3.777 4.120 -0.247 0.000 0.244 7 V C 2.318 178.488 176.094 0.127 0.000 1.037 7 V CA 1.136 63.514 62.300 0.129 0.000 1.029 7 V CB -0.280 31.603 31.823 0.100 0.000 0.663 7 V HN 0.284 nan 8.190 nan 0.000 0.454 8 I N 0.511 121.179 120.570 0.164 0.000 2.118 8 I HA -0.284 3.738 4.170 -0.247 0.000 0.241 8 I C 2.623 178.797 176.117 0.095 0.000 1.070 8 I CA 2.028 63.402 61.300 0.124 0.000 1.327 8 I CB -1.249 36.815 38.000 0.106 0.000 1.034 8 I HN 0.365 nan 8.210 nan 0.000 0.405 9 R N 1.364 121.911 120.500 0.079 0.000 2.091 9 R HA -0.200 3.992 4.340 -0.247 0.000 0.238 9 R C 2.237 178.608 176.300 0.119 0.000 1.136 9 R CA 1.634 57.778 56.100 0.072 0.000 0.959 9 R CB -0.096 30.233 30.300 0.048 0.000 0.856 9 R HN 0.309 nan 8.270 nan 0.000 0.437 10 K N -0.147 120.336 120.400 0.139 0.000 2.148 10 K HA -0.070 4.102 4.320 -0.247 0.000 0.204 10 K C 1.986 178.764 176.600 0.296 0.000 1.050 10 K CA 1.375 57.791 56.287 0.216 0.000 0.942 10 K CB 0.116 32.735 32.500 0.198 0.000 0.724 10 K HN 0.090 nan 8.250 nan 0.000 0.446 11 V N 1.305 121.354 119.914 0.226 0.000 2.323 11 V HA -0.206 3.766 4.120 -0.247 0.000 0.244 11 V C 2.102 178.372 176.094 0.292 0.000 1.041 11 V CA 1.256 63.705 62.300 0.248 0.000 1.025 11 V CB -0.322 31.643 31.823 0.236 0.000 0.656 11 V HN 0.181 nan 8.190 nan 0.000 0.451 12 L N 0.582 121.950 121.223 0.242 0.000 2.131 12 L HA -0.063 4.130 4.340 -0.247 0.000 0.210 12 L C 2.600 179.625 176.870 0.257 0.000 1.092 12 L CA 2.101 57.092 54.840 0.252 0.000 0.759 12 L CB -1.642 40.482 42.059 0.109 0.000 0.903 12 L HN 0.322 nan 8.230 nan 0.000 0.435 13 A N -1.089 121.879 122.820 0.247 0.000 1.933 13 A HA -0.169 4.003 4.320 -0.247 0.000 0.218 13 A C 2.338 180.144 177.584 0.370 0.000 1.175 13 A CA 1.328 53.528 52.037 0.271 0.000 0.628 13 A CB -0.640 18.503 19.000 0.238 0.000 0.814 13 A HN 0.354 nan 8.150 nan 0.000 0.444 14 L N -0.715 120.727 121.223 0.365 0.000 2.093 14 L HA -0.186 4.006 4.340 -0.247 0.000 0.208 14 L C 2.758 179.669 176.870 0.069 0.000 1.085 14 L CA 2.180 57.078 54.840 0.096 0.000 0.755 14 L CB -0.374 41.591 42.059 -0.157 0.000 0.904 14 L HN 0.625 nan 8.230 nan 0.000 0.435 15 Q N 0.266 120.171 119.800 0.175 0.000 2.167 15 Q HA -0.251 3.941 4.340 -0.247 0.000 0.202 15 Q C 1.709 177.809 176.000 0.166 0.000 0.970 15 Q CA 2.187 58.103 55.803 0.189 0.000 0.855 15 Q CB -0.145 28.876 28.738 0.471 0.000 0.911 15 Q HN 0.473 nan 8.270 nan 0.000 0.438 16 N N -0.481 118.331 118.700 0.186 0.000 2.207 16 N HA -0.098 4.494 4.740 -0.247 0.000 0.182 16 N C 0.750 176.326 175.510 0.109 0.000 1.020 16 N CA 1.569 54.709 53.050 0.150 0.000 0.858 16 N CB -0.000 38.580 38.487 0.156 0.000 0.991 16 N HN 0.235 nan 8.380 nan 0.000 0.427 17 D N -0.266 120.209 120.400 0.125 0.000 2.277 17 D HA -0.015 4.477 4.640 -0.247 0.000 0.208 17 D C 0.645 176.963 176.300 0.030 0.000 0.962 17 D CA 0.819 54.880 54.000 0.101 0.000 0.865 17 D CB 0.124 41.038 40.800 0.191 0.000 0.939 17 D HN 0.431 nan 8.370 nan 0.000 0.510 18 E N -0.218 119.972 120.200 -0.017 0.000 2.676 18 E HA 0.062 4.264 4.350 -0.247 0.000 0.225 18 E C -0.243 176.298 176.600 -0.098 0.000 0.944 18 E CA -0.227 56.119 56.400 -0.089 0.000 1.156 18 E CB 1.026 30.611 29.700 -0.192 0.000 1.117 18 E HN -0.073 nan 8.360 nan 0.000 0.523 19 K N 0.934 121.302 120.400 -0.054 0.000 3.689 19 K HA -0.189 3.983 4.320 -0.247 0.000 0.276 19 K C 0.697 177.198 176.600 -0.165 0.000 0.932 19 K CA -0.027 56.225 56.287 -0.058 0.000 0.758 19 K CB -1.511 30.969 32.500 -0.033 0.000 1.500 19 K HN 0.063 nan 8.250 nan 0.000 0.448 20 I N -0.041 120.362 120.570 -0.279 0.000 2.361 20 I HA -0.124 3.898 4.170 -0.247 0.000 0.251 20 I C 0.753 176.377 176.117 -0.821 0.000 1.133 20 I CA 1.489 62.445 61.300 -0.572 0.000 1.413 20 I CB -0.054 37.522 38.000 -0.707 0.000 1.073 20 I HN 0.290 nan 8.210 nan 0.000 0.424 21 F N -0.533 119.248 119.950 -0.282 0.000 2.507 21 F HA 0.433 4.804 4.527 -0.259 0.000 0.325 21 F C 0.344 176.070 175.800 -0.123 0.000 1.116 21 F CA -0.481 57.352 58.000 -0.278 0.000 0.930 21 F CB 1.627 40.272 39.000 -0.592 0.000 1.146 21 F HN -0.180 nan 8.300 nan 0.000 0.447 22 S N 0.781 116.549 115.700 0.113 0.000 2.552 22 S HA 0.521 4.843 4.470 -0.247 0.000 0.183 22 S C 0.046 174.681 174.600 0.058 0.000 0.841 22 S CA -0.087 58.155 58.200 0.069 0.000 1.048 22 S CB 0.462 63.677 63.200 0.026 0.000 1.714 22 S HN 1.308 nan 8.310 nan 0.000 0.488 23 G N 0.702 109.545 108.800 0.072 0.000 2.705 23 G HA2 -0.113 3.699 3.960 -0.247 0.000 0.193 23 G HA3 -0.113 3.699 3.960 -0.247 0.000 0.193 23 G C -0.257 174.675 174.900 0.054 0.000 1.015 23 G CA -0.380 44.749 45.100 0.049 0.000 0.743 23 G HN 0.551 nan 8.290 nan 0.000 0.476 24 E N 0.645 120.898 120.200 0.089 0.000 2.437 24 E HA 0.526 4.728 4.350 -0.247 0.000 0.263 24 E C 1.317 177.944 176.600 0.046 0.000 1.030 24 E CA 0.312 56.767 56.400 0.091 0.000 0.934 24 E CB 0.545 30.357 29.700 0.185 0.000 0.943 24 E HN 0.241 nan 8.360 nan 0.000 0.444 25 R N 1.540 122.058 120.500 0.030 0.000 2.507 25 R HA 0.210 4.403 4.340 -0.247 0.000 0.230 25 R C -0.083 176.224 176.300 0.012 0.000 0.897 25 R CA 0.172 56.276 56.100 0.006 0.000 1.006 25 R CB 0.584 30.880 30.300 -0.006 0.000 1.341 25 R HN 0.332 nan 8.270 nan 0.000 0.604 26 R N 0.940 121.465 120.500 0.043 0.000 2.409 26 R HA 0.488 4.681 4.340 -0.247 0.000 0.313 26 R C -1.054 175.422 176.300 0.293 0.000 0.953 26 R CA -0.414 55.747 56.100 0.101 0.000 0.849 26 R CB 2.671 32.905 30.300 -0.110 0.000 1.171 26 R HN -0.229 nan 8.270 nan 0.000 0.458 27 V N 4.507 124.618 119.914 0.329 0.000 2.495 27 V HA 0.387 4.359 4.120 -0.247 0.000 0.298 27 V C -0.731 175.465 176.094 0.170 0.000 1.031 27 V CA -0.939 61.519 62.300 0.263 0.000 0.871 27 V CB 1.853 33.761 31.823 0.142 0.000 0.988 27 V HN 0.489 nan 8.190 nan 0.000 0.432 28 L N 6.250 127.444 121.223 -0.049 0.000 2.296 28 L HA 0.620 4.812 4.340 -0.247 0.000 0.286 28 L C -0.441 176.364 176.870 -0.109 0.000 1.023 28 L CA 0.121 54.736 54.840 -0.374 0.000 0.812 28 L CB 1.089 42.712 42.059 -0.728 0.000 1.223 28 L HN 0.522 nan 8.230 nan 0.000 0.421 29 I N 4.981 125.530 120.570 -0.035 0.000 2.331 29 I HA 0.387 4.409 4.170 -0.247 0.000 0.292 29 I C 0.437 176.624 176.117 0.118 0.000 0.998 29 I CA -0.674 60.673 61.300 0.079 0.000 1.267 29 I CB 1.697 39.790 38.000 0.155 0.000 1.386 29 I HN 0.782 nan 8.210 nan 0.000 0.476 30 A N 7.302 130.184 122.820 0.104 0.000 2.805 30 A HA 0.228 4.400 4.320 -0.247 0.000 0.301 30 A C -0.541 177.155 177.584 0.186 0.000 1.557 30 A CA -0.087 52.024 52.037 0.124 0.000 1.254 30 A CB -0.640 18.382 19.000 0.036 0.000 1.114 30 A HN 0.550 nan 8.150 nan 0.000 0.553 31 F N 3.600 123.615 119.950 0.108 0.000 2.390 31 F HA 0.290 4.647 4.527 -0.284 0.000 0.361 31 F C 1.456 177.382 175.800 0.209 0.000 1.124 31 F CA 0.136 58.199 58.000 0.103 0.000 1.149 31 F CB 1.193 40.248 39.000 0.091 0.000 1.160 31 F HN 0.511 nan 8.300 nan 0.000 0.501 32 S N 2.824 118.399 115.700 -0.209 0.000 2.503 32 S HA 0.279 4.601 4.470 -0.247 0.000 0.217 32 S C 1.598 176.041 174.600 -0.262 0.000 0.999 32 S CA 0.392 58.562 58.200 -0.050 0.000 0.914 32 S CB 0.104 63.255 63.200 -0.081 0.000 0.782 32 S HN 1.375 nan 8.310 nan 0.000 0.520 33 G N 0.482 108.779 108.800 -0.837 0.000 2.194 33 G HA2 -0.096 3.716 3.960 -0.247 0.000 0.236 33 G HA3 -0.096 3.716 3.960 -0.247 0.000 0.236 33 G C 0.491 175.224 174.900 -0.278 0.000 0.987 33 G CA -0.090 44.694 45.100 -0.525 0.000 0.635 33 G HN 1.048 nan 8.290 nan 0.000 0.520 34 G N -0.388 108.245 108.800 -0.279 0.000 2.621 34 G HA2 0.582 4.394 3.960 -0.247 0.000 0.271 34 G HA3 0.582 4.394 3.960 -0.247 0.000 0.271 34 G C 1.579 176.343 174.900 -0.227 0.000 1.236 34 G CA 1.043 46.059 45.100 -0.140 0.000 0.958 34 G HN 1.252 nan 8.290 nan 0.000 0.512 35 V N -0.584 119.089 119.914 -0.402 0.000 2.233 35 V HA -0.270 3.702 4.120 -0.247 0.000 0.252 35 V C 2.437 178.295 176.094 -0.393 0.000 1.063 35 V CA 2.818 64.681 62.300 -0.728 0.000 1.032 35 V CB -1.188 30.154 31.823 -0.800 0.000 0.645 35 V HN 0.697 nan 8.190 nan 0.000 0.446 36 D N 1.195 121.440 120.400 -0.259 0.000 2.092 36 D HA -0.164 4.328 4.640 -0.247 0.000 0.193 36 D C 2.110 178.334 176.300 -0.128 0.000 0.994 36 D CA 1.998 55.910 54.000 -0.147 0.000 0.828 36 D CB -1.099 39.706 40.800 0.009 0.000 0.963 36 D HN 0.515 nan 8.370 nan 0.000 0.450 37 S N -0.093 115.492 115.700 -0.192 0.000 2.383 37 S HA -0.105 4.217 4.470 -0.247 0.000 0.229 37 S C 2.268 176.819 174.600 -0.082 0.000 1.030 37 S CA 0.985 59.059 58.200 -0.209 0.000 1.002 37 S CB -0.416 62.430 63.200 -0.591 0.000 0.829 37 S HN 0.195 nan 8.310 nan 0.000 0.467 38 V N 1.251 121.079 119.914 -0.145 0.000 2.358 38 V HA -0.105 3.867 4.120 -0.247 0.000 0.246 38 V C 2.311 178.508 176.094 0.171 0.000 1.047 38 V CA 1.286 63.626 62.300 0.068 0.000 1.035 38 V CB -0.694 31.202 31.823 0.121 0.000 0.658 38 V HN 0.340 nan 8.190 nan 0.000 0.452 39 V N -0.046 119.877 119.914 0.015 0.000 2.358 39 V HA -0.228 3.744 4.120 -0.247 0.000 0.246 39 V C 2.414 178.483 176.094 -0.042 0.000 1.047 39 V CA 2.012 64.268 62.300 -0.073 0.000 1.035 39 V CB -0.586 31.050 31.823 -0.312 0.000 0.658 39 V HN 0.550 nan 8.190 nan 0.000 0.452 40 L N 0.287 121.514 121.223 0.006 0.000 2.043 40 L HA -0.210 3.982 4.340 -0.247 0.000 0.212 40 L C 2.361 179.326 176.870 0.159 0.000 1.075 40 L CA 2.753 57.638 54.840 0.074 0.000 0.752 40 L CB -0.969 41.145 42.059 0.092 0.000 0.891 40 L HN 0.393 nan 8.230 nan 0.000 0.432 41 T N -1.312 113.382 114.554 0.234 0.000 2.770 41 T HA -0.170 4.032 4.350 -0.247 0.000 0.263 41 T C 1.520 176.388 174.700 0.279 0.000 1.039 41 T CA 1.358 63.634 62.100 0.294 0.000 1.142 41 T CB -0.463 68.669 68.868 0.440 0.000 0.868 41 T HN 0.506 nan 8.240 nan 0.000 0.435 42 D N 0.878 121.467 120.400 0.315 0.000 2.104 42 D HA -0.115 4.377 4.640 -0.247 0.000 0.194 42 D C 2.070 178.512 176.300 0.237 0.000 0.994 42 D CA 0.947 55.125 54.000 0.297 0.000 0.830 42 D CB -0.276 40.758 40.800 0.391 0.000 0.959 42 D HN 0.111 nan 8.370 nan 0.000 0.452 43 V N 0.374 120.400 119.914 0.187 0.000 2.287 43 V HA -0.235 3.737 4.120 -0.247 0.000 0.248 43 V C 2.566 178.771 176.094 0.186 0.000 1.053 43 V CA 1.369 63.769 62.300 0.167 0.000 1.027 43 V CB -0.484 31.392 31.823 0.090 0.000 0.646 43 V HN 0.352 nan 8.190 nan 0.000 0.447 44 L N -1.022 120.320 121.223 0.199 0.000 2.056 44 L HA -0.156 4.036 4.340 -0.247 0.000 0.207 44 L C 2.398 179.361 176.870 0.154 0.000 1.078 44 L CA 1.359 56.324 54.840 0.208 0.000 0.749 44 L CB -0.449 41.728 42.059 0.197 0.000 0.901 44 L HN 0.306 nan 8.230 nan 0.000 0.433 45 L N -0.091 121.215 121.223 0.139 0.000 2.083 45 L HA -0.254 3.938 4.340 -0.247 0.000 0.209 45 L C 2.678 179.599 176.870 0.085 0.000 1.083 45 L CA 1.365 56.264 54.840 0.099 0.000 0.752 45 L CB -0.378 41.734 42.059 0.089 0.000 0.899 45 L HN 0.265 nan 8.230 nan 0.000 0.433 46 K N 0.487 120.948 120.400 0.101 0.000 2.062 46 K HA -0.109 4.063 4.320 -0.247 0.000 0.205 46 K C 1.788 178.411 176.600 0.038 0.000 1.051 46 K CA 1.084 57.416 56.287 0.075 0.000 0.941 46 K CB 0.072 32.634 32.500 0.103 0.000 0.719 46 K HN 0.248 nan 8.250 nan 0.000 0.440 47 L N 0.904 122.155 121.223 0.046 0.000 2.611 47 L HA 0.079 4.271 4.340 -0.247 0.000 0.229 47 L C 1.993 178.880 176.870 0.027 0.000 1.137 47 L CA -0.077 54.740 54.840 -0.037 0.000 0.901 47 L CB -0.042 41.953 42.059 -0.107 0.000 1.098 47 L HN 0.196 nan 8.230 nan 0.000 0.456 48 K N 0.971 121.418 120.400 0.079 0.000 1.987 48 K HA -0.246 3.926 4.320 -0.247 0.000 0.216 48 K C 1.736 178.375 176.600 0.065 0.000 1.051 48 K CA 2.070 58.405 56.287 0.080 0.000 0.942 48 K CB 0.062 32.596 32.500 0.058 0.000 0.722 48 K HN 0.244 nan 8.250 nan 0.000 0.444 49 N N -0.204 118.526 118.700 0.051 0.000 2.223 49 N HA -0.183 4.409 4.740 -0.247 0.000 0.185 49 N C 1.530 177.072 175.510 0.053 0.000 1.016 49 N CA 1.054 54.131 53.050 0.045 0.000 0.863 49 N CB -0.387 38.124 38.487 0.039 0.000 0.983 49 N HN 0.354 nan 8.380 nan 0.000 0.429 50 Y N -0.193 120.036 120.300 -0.118 0.000 2.293 50 Y HA -0.070 4.334 4.550 -0.244 0.000 0.291 50 Y C 1.016 176.819 175.900 -0.162 0.000 1.137 50 Y CA 1.201 59.182 58.100 -0.197 0.000 1.202 50 Y CB -0.186 38.057 38.460 -0.361 0.000 0.990 50 Y HN -0.103 nan 8.280 nan 0.000 0.537 51 F N 0.158 120.111 119.950 0.004 0.000 2.693 51 F HA 0.199 4.569 4.527 -0.261 0.000 0.303 51 F C 1.382 177.107 175.800 -0.125 0.000 1.097 51 F CA 0.070 58.008 58.000 -0.104 0.000 1.330 51 F CB -0.572 38.320 39.000 -0.180 0.000 1.067 51 F HN -0.098 nan 8.300 nan 0.000 0.565 52 S N -0.062 115.675 115.700 0.060 0.000 3.270 52 S HA -0.227 4.096 4.470 -0.247 0.000 0.293 52 S C 0.468 175.076 174.600 0.014 0.000 1.278 52 S CA 0.197 58.410 58.200 0.022 0.000 1.038 52 S CB -2.280 60.927 63.200 0.011 0.000 1.218 52 S HN 0.284 nan 8.310 nan 0.000 0.659 53 L N 0.909 122.136 121.223 0.005 0.000 2.483 53 L HA 0.133 4.325 4.340 -0.247 0.000 0.276 53 L C 1.625 178.496 176.870 0.002 0.000 1.213 53 L CA 0.318 55.147 54.840 -0.019 0.000 0.843 53 L CB 0.189 42.215 42.059 -0.055 0.000 1.107 53 L HN 0.118 nan 8.230 nan 0.000 0.487 54 K N 0.943 121.344 120.400 0.002 0.000 2.202 54 K HA 0.071 4.243 4.320 -0.247 0.000 0.201 54 K C 0.200 176.811 176.600 0.018 0.000 1.051 54 K CA 0.552 56.841 56.287 0.004 0.000 0.977 54 K CB 0.462 32.956 32.500 -0.010 0.000 0.792 54 K HN 0.631 nan 8.250 nan 0.000 0.469 55 E N 0.482 120.704 120.200 0.037 0.000 2.321 55 E HA 0.279 4.481 4.350 -0.247 0.000 0.278 55 E C -1.785 174.909 176.600 0.157 0.000 0.902 55 E CA -0.672 55.780 56.400 0.085 0.000 0.758 55 E CB 2.126 31.872 29.700 0.078 0.000 1.213 55 E HN -0.228 nan 8.360 nan 0.000 0.426 56 V N 2.422 122.431 119.914 0.157 0.000 2.588 56 V HA 0.907 4.879 4.120 -0.247 0.000 0.304 56 V C -0.322 175.878 176.094 0.176 0.000 1.042 56 V CA -0.139 62.258 62.300 0.162 0.000 0.877 56 V CB 1.099 32.982 31.823 0.100 0.000 0.996 56 V HN 0.865 nan 8.190 nan 0.000 0.425 57 A N 4.824 127.747 122.820 0.172 0.000 2.524 57 A HA 1.005 5.177 4.320 -0.247 0.000 0.286 57 A C -1.466 176.142 177.584 0.041 0.000 1.203 57 A CA -0.731 51.391 52.037 0.141 0.000 0.736 57 A CB 1.693 20.892 19.000 0.332 0.000 1.322 57 A HN 0.716 nan 8.150 nan 0.000 0.424 58 L N -0.227 121.030 121.223 0.057 0.000 2.362 58 L HA 0.787 4.979 4.340 -0.247 0.000 0.271 58 L C -0.036 176.963 176.870 0.214 0.000 1.002 58 L CA -0.769 54.105 54.840 0.056 0.000 0.818 58 L CB 2.104 44.082 42.059 -0.136 0.000 1.298 58 L HN 0.824 nan 8.230 nan 0.000 0.420 59 A N 1.031 124.010 122.820 0.265 0.000 2.357 59 A HA 0.617 4.789 4.320 -0.247 0.000 0.295 59 A C -1.513 176.416 177.584 0.574 0.000 1.121 59 A CA -0.376 51.911 52.037 0.416 0.000 0.742 59 A CB 0.718 19.792 19.000 0.123 0.000 1.181 59 A HN 0.793 nan 8.150 nan 0.000 0.454 60 H N 1.667 121.036 119.070 0.498 0.000 2.495 60 H HA 0.706 5.114 4.556 -0.247 0.000 0.348 60 H C -1.864 173.519 175.328 0.091 0.000 1.113 60 H CA -1.005 55.234 56.048 0.319 0.000 1.195 60 H CB 1.080 30.990 29.762 0.246 0.000 1.521 60 H HN 0.525 nan 8.280 nan 0.000 0.509 61 F N 4.042 123.464 119.950 -0.880 0.000 2.482 61 F HA 0.351 4.728 4.527 -0.250 0.000 0.331 61 F C -0.657 174.609 175.800 -0.890 0.000 1.115 61 F CA -0.860 56.599 58.000 -0.902 0.000 0.955 61 F CB 1.169 39.849 39.000 -0.534 0.000 1.136 61 F HN 0.716 nan 8.300 nan 0.000 0.452 62 N N 4.649 122.564 118.700 -1.309 0.000 2.527 62 N HA 0.121 4.713 4.740 -0.247 0.000 0.236 62 N C 0.988 175.926 175.510 -0.953 0.000 0.999 62 N CA -0.413 52.116 53.050 -0.868 0.000 0.935 62 N CB 0.347 38.555 38.487 -0.465 0.000 1.132 62 N HN 0.880 nan 8.380 nan 0.000 0.511 63 H N 3.985 122.696 119.070 -0.599 0.000 2.521 63 H HA 0.000 4.409 4.556 -0.245 0.000 0.286 63 H C 0.561 175.772 175.328 -0.195 0.000 1.034 63 H CA 0.321 56.168 56.048 -0.335 0.000 1.278 63 H CB -0.047 29.680 29.762 -0.059 0.000 1.386 63 H HN 0.618 nan 8.280 nan 0.000 0.567 64 M N -0.207 119.494 119.600 0.168 0.000 2.856 64 M HA -0.247 4.085 4.480 -0.247 0.000 0.189 64 M C 0.656 176.989 176.300 0.056 0.000 0.612 64 M CA 0.319 55.667 55.300 0.079 0.000 0.673 64 M CB -1.288 31.307 32.600 -0.009 0.000 2.440 64 M HN 0.367 nan 8.290 nan 0.000 0.437 65 L N -1.166 120.050 121.223 -0.012 0.000 2.162 65 L HA 0.059 4.251 4.340 -0.247 0.000 0.205 65 L C 1.466 178.286 176.870 -0.082 0.000 1.086 65 L CA 1.046 55.775 54.840 -0.186 0.000 0.778 65 L CB 0.006 41.751 42.059 -0.524 0.000 0.928 65 L HN 0.297 nan 8.230 nan 0.000 0.446 66 R N -0.629 119.879 120.500 0.014 0.000 2.873 66 R HA 0.103 4.295 4.340 -0.247 0.000 0.264 66 R C 1.059 177.394 176.300 0.059 0.000 1.026 66 R CA -0.511 55.616 56.100 0.046 0.000 1.002 66 R CB 1.356 31.709 30.300 0.088 0.000 1.174 66 R HN -0.155 nan 8.270 nan 0.000 0.488 67 E N 0.518 120.738 120.200 0.032 0.000 2.204 67 E HA -0.119 4.083 4.350 -0.247 0.000 0.194 67 E C 0.796 177.416 176.600 0.032 0.000 0.989 67 E CA 1.653 58.067 56.400 0.024 0.000 0.824 67 E CB 0.210 29.915 29.700 0.008 0.000 0.756 67 E HN 0.616 nan 8.360 nan 0.000 0.477 68 S N -0.446 115.280 115.700 0.043 0.000 2.561 68 S HA 0.164 4.486 4.470 -0.247 0.000 0.225 68 S C 2.012 176.644 174.600 0.052 0.000 0.977 68 S CA 0.541 58.765 58.200 0.041 0.000 0.926 68 S CB 0.163 63.385 63.200 0.037 0.000 0.769 68 S HN 0.322 nan 8.310 nan 0.000 0.533 69 A N 2.100 124.967 122.820 0.078 0.000 1.972 69 A HA -0.078 4.094 4.320 -0.247 0.000 0.219 69 A C 2.267 179.870 177.584 0.031 0.000 1.169 69 A CA 1.313 53.381 52.037 0.051 0.000 0.635 69 A CB -0.409 18.649 19.000 0.097 0.000 0.810 69 A HN 0.488 nan 8.150 nan 0.000 0.446 70 E N -0.064 120.155 120.200 0.031 0.000 2.107 70 E HA -0.119 4.083 4.350 -0.247 0.000 0.191 70 E C 2.209 178.831 176.600 0.036 0.000 0.982 70 E CA 0.864 57.280 56.400 0.027 0.000 0.809 70 E CB -0.255 29.458 29.700 0.021 0.000 0.756 70 E HN 0.647 nan 8.360 nan 0.000 0.459 71 R N 0.818 121.340 120.500 0.036 0.000 2.075 71 R HA -0.097 4.095 4.340 -0.247 0.000 0.232 71 R C 1.952 178.291 176.300 0.065 0.000 1.126 71 R CA 1.390 57.516 56.100 0.044 0.000 0.963 71 R CB -0.100 30.216 30.300 0.026 0.000 0.858 71 R HN 0.069 nan 8.270 nan 0.000 0.435 72 D N 0.466 120.891 120.400 0.042 0.000 2.104 72 D HA -0.208 4.284 4.640 -0.247 0.000 0.194 72 D C 1.688 177.975 176.300 -0.022 0.000 0.994 72 D CA 1.214 55.231 54.000 0.028 0.000 0.830 72 D CB -0.246 40.561 40.800 0.012 0.000 0.959 72 D HN 0.323 nan 8.370 nan 0.000 0.452 73 E N 0.560 120.761 120.200 0.002 0.000 2.038 73 E HA -0.232 3.970 4.350 -0.247 0.000 0.195 73 E C 1.920 178.524 176.600 0.005 0.000 1.000 73 E CA 1.054 57.447 56.400 -0.013 0.000 0.803 73 E CB 0.126 29.883 29.700 0.095 0.000 0.750 73 E HN 0.108 nan 8.360 nan 0.000 0.448 74 E N -0.014 120.215 120.200 0.049 0.000 2.058 74 E HA -0.207 3.995 4.350 -0.247 0.000 0.194 74 E C 1.898 178.546 176.600 0.080 0.000 0.997 74 E CA 1.134 57.569 56.400 0.057 0.000 0.801 74 E CB -0.415 29.324 29.700 0.066 0.000 0.746 74 E HN 0.330 nan 8.360 nan 0.000 0.450 75 F N 1.267 121.217 119.950 0.001 0.000 2.065 75 F HA -0.289 4.078 4.527 -0.268 0.000 0.298 75 F C 2.537 178.410 175.800 0.122 0.000 1.112 75 F CA 1.658 59.687 58.000 0.049 0.000 1.212 75 F CB -0.660 38.353 39.000 0.021 0.000 0.975 75 F HN 0.054 nan 8.300 nan 0.000 0.476 76 C N 0.941 120.228 119.300 -0.022 0.000 2.413 76 C HA -0.178 4.135 4.460 -0.247 0.000 0.277 76 C C 2.675 177.649 174.990 -0.026 0.000 1.265 76 C CA 1.367 60.400 59.018 0.024 0.000 1.752 76 C CB -1.268 26.476 27.740 0.007 0.000 1.998 76 C HN 0.473 nan 8.230 nan 0.000 0.489 77 K N 0.583 120.961 120.400 -0.036 0.000 2.097 77 K HA -0.152 4.020 4.320 -0.247 0.000 0.205 77 K C 2.024 178.581 176.600 -0.071 0.000 1.050 77 K CA 1.349 57.614 56.287 -0.037 0.000 0.938 77 K CB -0.194 32.296 32.500 -0.016 0.000 0.718 77 K HN 0.370 nan 8.250 nan 0.000 0.442 78 E N 1.028 121.171 120.200 -0.094 0.000 2.051 78 E HA -0.188 4.014 4.350 -0.247 0.000 0.192 78 E C 1.657 178.162 176.600 -0.158 0.000 0.991 78 E CA 1.183 57.517 56.400 -0.109 0.000 0.799 78 E CB -0.331 29.316 29.700 -0.089 0.000 0.748 78 E HN 0.229 nan 8.360 nan 0.000 0.449 79 F N 0.731 120.442 119.950 -0.399 0.000 2.091 79 F HA -0.233 4.122 4.527 -0.287 0.000 0.299 79 F C 2.080 177.724 175.800 -0.261 0.000 1.103 79 F CA 2.107 59.885 58.000 -0.371 0.000 1.228 79 F CB -0.657 38.059 39.000 -0.474 0.000 0.984 79 F HN 0.129 nan 8.300 nan 0.000 0.477 80 A N -0.018 122.732 122.820 -0.116 0.000 1.933 80 A HA -0.193 3.979 4.320 -0.247 0.000 0.218 80 A C 2.287 179.753 177.584 -0.197 0.000 1.175 80 A CA 1.630 53.565 52.037 -0.170 0.000 0.628 80 A CB -0.704 18.230 19.000 -0.110 0.000 0.814 80 A HN 0.312 nan 8.150 nan 0.000 0.444 81 K N 0.245 120.546 120.400 -0.164 0.000 2.103 81 K HA -0.097 4.075 4.320 -0.247 0.000 0.204 81 K C 1.669 178.174 176.600 -0.158 0.000 1.052 81 K CA 1.586 57.792 56.287 -0.136 0.000 0.945 81 K CB -0.255 32.186 32.500 -0.100 0.000 0.722 81 K HN 0.692 nan 8.250 nan 0.000 0.443 82 E N -0.239 119.834 120.200 -0.211 0.000 2.208 82 E HA -0.089 4.113 4.350 -0.247 0.000 0.193 82 E C 1.694 178.154 176.600 -0.234 0.000 0.988 82 E CA 0.553 56.829 56.400 -0.208 0.000 0.828 82 E CB 0.157 29.718 29.700 -0.232 0.000 0.763 82 E HN 0.092 nan 8.360 nan 0.000 0.478 83 R N 0.471 120.784 120.500 -0.312 0.000 2.312 83 R HA 0.080 4.272 4.340 -0.247 0.000 0.205 83 R C 0.199 176.401 176.300 -0.164 0.000 0.904 83 R CA 0.000 55.936 56.100 -0.273 0.000 1.052 83 R CB -0.248 29.805 30.300 -0.412 0.000 1.014 83 R HN 0.086 nan 8.270 nan 0.000 0.503 84 N N 0.682 119.295 118.700 -0.145 0.000 2.746 84 N HA -0.162 4.430 4.740 -0.247 0.000 0.250 84 N C -1.036 174.425 175.510 -0.082 0.000 1.055 84 N CA 0.634 53.626 53.050 -0.097 0.000 0.699 84 N CB -0.823 37.621 38.487 -0.072 0.000 0.919 84 N HN 0.201 nan 8.380 nan 0.000 0.548 85 M N -0.221 119.319 119.600 -0.101 0.000 2.598 85 M HA 0.342 4.674 4.480 -0.247 0.000 0.317 85 M C 0.394 176.646 176.300 -0.079 0.000 1.179 85 M CA -0.985 54.272 55.300 -0.072 0.000 0.936 85 M CB 1.717 34.267 32.600 -0.085 0.000 1.713 85 M HN 0.080 nan 8.290 nan 0.000 0.460 86 K N 2.245 122.613 120.400 -0.054 0.000 2.174 86 K HA 0.632 4.804 4.320 -0.247 0.000 0.275 86 K C -1.556 174.947 176.600 -0.160 0.000 1.015 86 K CA -0.149 56.059 56.287 -0.131 0.000 0.933 86 K CB 0.786 33.232 32.500 -0.090 0.000 1.025 86 K HN 0.700 nan 8.250 nan 0.000 0.463 87 I N 4.677 125.089 120.570 -0.263 0.000 2.499 87 I HA 0.435 4.457 4.170 -0.247 0.000 0.288 87 I C -1.615 174.362 176.117 -0.233 0.000 1.048 87 I CA -0.956 60.257 61.300 -0.145 0.000 1.062 87 I CB 0.764 38.734 38.000 -0.051 0.000 1.238 87 I HN 0.559 nan 8.210 nan 0.000 0.426 88 F N 6.707 126.745 119.950 0.145 0.000 2.422 88 F HA 0.659 5.036 4.527 -0.251 0.000 0.333 88 F C -0.068 175.954 175.800 0.369 0.000 1.095 88 F CA -0.709 57.423 58.000 0.221 0.000 1.038 88 F CB 1.860 40.966 39.000 0.177 0.000 1.156 88 F HN 0.167 nan 8.300 nan 0.000 0.483 89 V N 2.158 122.358 119.914 0.476 0.000 2.709 89 V HA 0.945 4.917 4.120 -0.247 0.000 0.308 89 V C -0.612 175.530 176.094 0.079 0.000 1.062 89 V CA -0.255 62.215 62.300 0.284 0.000 0.901 89 V CB 1.680 33.609 31.823 0.177 0.000 1.003 89 V HN 0.866 nan 8.190 nan 0.000 0.425 90 G N 3.901 112.349 108.800 -0.586 0.000 2.481 90 G HA2 0.696 4.508 3.960 -0.247 0.000 0.315 90 G HA3 0.696 4.508 3.960 -0.247 0.000 0.315 90 G C -1.517 173.071 174.900 -0.521 0.000 1.231 90 G CA -0.825 43.925 45.100 -0.584 0.000 0.968 90 G HN 0.884 nan 8.290 nan 0.000 0.482 91 K N 0.548 120.770 120.400 -0.297 0.000 2.535 91 K HA 0.539 4.711 4.320 -0.247 0.000 0.250 91 K C -1.662 174.837 176.600 -0.169 0.000 0.948 91 K CA -0.568 55.487 56.287 -0.386 0.000 0.796 91 K CB 2.199 34.574 32.500 -0.207 0.000 1.216 91 K HN 0.382 nan 8.250 nan 0.000 0.432 92 E N 1.678 121.742 120.200 -0.226 0.000 2.308 92 E HA 0.130 4.332 4.350 -0.247 0.000 0.275 92 E C -1.772 174.853 176.600 0.041 0.000 0.890 92 E CA -0.573 55.862 56.400 0.058 0.000 0.754 92 E CB 1.656 31.559 29.700 0.338 0.000 1.207 92 E HN 0.500 nan 8.360 nan 0.000 0.426 93 D N 4.118 124.576 120.400 0.096 0.000 2.545 93 D HA 0.025 4.517 4.640 -0.247 0.000 0.227 93 D C 0.940 177.343 176.300 0.171 0.000 1.150 93 D CA 0.161 54.222 54.000 0.102 0.000 1.046 93 D CB 0.324 41.184 40.800 0.101 0.000 1.098 93 D HN 0.254 nan 8.370 nan 0.000 0.502 94 V N 4.037 124.046 119.914 0.159 0.000 2.278 94 V HA -0.304 3.668 4.120 -0.247 0.000 0.251 94 V C 2.690 178.907 176.094 0.205 0.000 1.062 94 V CA 1.872 64.294 62.300 0.203 0.000 1.038 94 V CB -0.528 31.396 31.823 0.168 0.000 0.646 94 V HN 0.511 nan 8.190 nan 0.000 0.447 95 R N -0.210 120.362 120.500 0.119 0.000 2.080 95 R HA -0.201 3.991 4.340 -0.247 0.000 0.236 95 R C 2.409 178.773 176.300 0.108 0.000 1.137 95 R CA 1.791 57.944 56.100 0.090 0.000 0.943 95 R CB -0.572 29.753 30.300 0.042 0.000 0.846 95 R HN 0.528 nan 8.270 nan 0.000 0.431 96 A N 0.331 123.221 122.820 0.116 0.000 1.883 96 A HA -0.233 3.939 4.320 -0.247 0.000 0.217 96 A C 2.032 179.686 177.584 0.115 0.000 1.186 96 A CA 1.547 53.643 52.037 0.099 0.000 0.624 96 A CB -0.883 18.178 19.000 0.103 0.000 0.822 96 A HN 0.493 nan 8.150 nan 0.000 0.444 97 F N 0.694 120.681 119.950 0.062 0.000 2.069 97 F HA -0.131 4.249 4.527 -0.244 0.000 0.298 97 F C 2.654 178.483 175.800 0.048 0.000 1.113 97 F CA 1.637 59.680 58.000 0.071 0.000 1.214 97 F CB -0.456 38.617 39.000 0.122 0.000 0.978 97 F HN 0.258 nan 8.300 nan 0.000 0.474 98 A N -0.147 122.841 122.820 0.280 0.000 1.908 98 A HA -0.287 3.885 4.320 -0.247 0.000 0.218 98 A C 2.193 179.795 177.584 0.029 0.000 1.181 98 A CA 1.975 54.106 52.037 0.157 0.000 0.627 98 A CB -0.920 18.174 19.000 0.156 0.000 0.818 98 A HN 0.475 nan 8.150 nan 0.000 0.445 99 K N -0.488 119.927 120.400 0.026 0.000 2.442 99 K HA -0.123 4.049 4.320 -0.247 0.000 0.198 99 K C 1.664 178.237 176.600 -0.045 0.000 1.042 99 K CA 1.610 57.895 56.287 -0.004 0.000 0.958 99 K CB -0.044 32.462 32.500 0.010 0.000 0.766 99 K HN 0.642 nan 8.250 nan 0.000 0.474 100 E N -0.901 119.239 120.200 -0.100 0.000 2.514 100 E HA 0.068 4.270 4.350 -0.247 0.000 0.215 100 E C 0.396 176.871 176.600 -0.207 0.000 0.946 100 E CA -0.108 56.205 56.400 -0.144 0.000 1.038 100 E CB 0.515 30.119 29.700 -0.160 0.000 1.069 100 E HN 0.231 nan 8.360 nan 0.000 0.503 101 N N 1.142 119.687 118.700 -0.259 0.000 2.238 101 N HA 0.079 4.671 4.740 -0.247 0.000 0.222 101 N C -0.550 174.883 175.510 -0.129 0.000 1.133 101 N CA 0.047 52.939 53.050 -0.263 0.000 0.854 101 N CB 0.585 38.811 38.487 -0.435 0.000 1.041 101 N HN -0.005 nan 8.380 nan 0.000 0.510 102 R N 0.081 120.530 120.500 -0.085 0.000 3.322 102 R HA -0.137 4.055 4.340 -0.247 0.000 0.253 102 R C -0.531 175.756 176.300 -0.022 0.000 0.987 102 R CA 0.729 56.802 56.100 -0.044 0.000 0.666 102 R CB -1.875 28.399 30.300 -0.043 0.000 1.072 102 R HN 0.348 nan 8.270 nan 0.000 0.447 103 M N -0.755 118.844 119.600 -0.002 0.000 2.662 103 M HA 0.386 4.718 4.480 -0.247 0.000 0.310 103 M C 0.563 176.894 176.300 0.051 0.000 1.204 103 M CA -0.808 54.512 55.300 0.034 0.000 0.891 103 M CB 2.298 34.944 32.600 0.076 0.000 1.732 103 M HN 0.234 nan 8.290 nan 0.000 0.467 104 S N 0.694 116.428 115.700 0.056 0.000 2.614 104 S HA 0.323 4.645 4.470 -0.247 0.000 0.265 104 S C 0.825 175.471 174.600 0.077 0.000 1.303 104 S CA -0.733 57.499 58.200 0.054 0.000 1.000 104 S CB 0.516 63.744 63.200 0.046 0.000 0.935 104 S HN 0.742 nan 8.310 nan 0.000 0.551 105 L N 0.182 121.443 121.223 0.064 0.000 2.362 105 L HA -0.027 4.165 4.340 -0.247 0.000 0.219 105 L C 2.766 179.686 176.870 0.083 0.000 1.134 105 L CA 1.195 56.078 54.840 0.072 0.000 0.807 105 L CB -0.476 41.604 42.059 0.034 0.000 0.927 105 L HN 0.860 nan 8.230 nan 0.000 0.447 106 E N 0.471 120.715 120.200 0.073 0.000 2.042 106 E HA -0.194 4.009 4.350 -0.247 0.000 0.189 106 E C 2.023 178.681 176.600 0.097 0.000 0.974 106 E CA 0.942 57.387 56.400 0.076 0.000 0.806 106 E CB 0.163 29.895 29.700 0.054 0.000 0.769 106 E HN 0.591 nan 8.360 nan 0.000 0.451 107 E N 0.548 120.808 120.200 0.099 0.000 2.110 107 E HA -0.189 4.013 4.350 -0.247 0.000 0.193 107 E C 1.990 178.695 176.600 0.175 0.000 0.988 107 E CA 1.123 57.596 56.400 0.121 0.000 0.804 107 E CB -0.269 29.490 29.700 0.098 0.000 0.745 107 E HN 0.196 nan 8.360 nan 0.000 0.458 108 A N 1.799 124.731 122.820 0.187 0.000 1.902 108 A HA -0.036 4.136 4.320 -0.247 0.000 0.217 108 A C 2.545 180.247 177.584 0.197 0.000 1.181 108 A CA 1.722 53.912 52.037 0.254 0.000 0.623 108 A CB -1.266 17.922 19.000 0.313 0.000 0.818 108 A HN 0.431 nan 8.150 nan 0.000 0.443 109 G N -0.932 107.971 108.800 0.172 0.000 2.402 109 G HA2 -0.208 3.604 3.960 -0.247 0.000 0.216 109 G HA3 -0.208 3.604 3.960 -0.247 0.000 0.216 109 G C 1.777 176.748 174.900 0.119 0.000 1.162 109 G CA 0.773 45.985 45.100 0.186 0.000 0.777 109 G HN 0.344 nan 8.290 nan 0.000 0.539 110 R N -0.143 120.423 120.500 0.110 0.000 2.082 110 R HA -0.094 4.098 4.340 -0.247 0.000 0.234 110 R C 2.281 178.615 176.300 0.057 0.000 1.136 110 R CA 1.458 57.602 56.100 0.072 0.000 0.935 110 R CB -1.192 29.162 30.300 0.090 0.000 0.842 110 R HN 0.416 nan 8.270 nan 0.000 0.430 111 F N 1.444 121.388 119.950 -0.009 0.000 2.065 111 F HA -0.223 4.157 4.527 -0.245 0.000 0.298 111 F C 2.170 177.867 175.800 -0.170 0.000 1.112 111 F CA 1.663 59.643 58.000 -0.034 0.000 1.212 111 F CB -0.435 38.549 39.000 -0.026 0.000 0.975 111 F HN -0.026 nan 8.300 nan 0.000 0.476 112 L N -0.186 120.813 121.223 -0.374 0.000 2.217 112 L HA -0.129 4.063 4.340 -0.247 0.000 0.211 112 L C 2.715 179.015 176.870 -0.950 0.000 1.107 112 L CA 1.132 55.601 54.840 -0.618 0.000 0.783 112 L CB -0.691 41.171 42.059 -0.327 0.000 0.919 112 L HN 0.141 nan 8.230 nan 0.000 0.442 113 R N -0.226 119.752 120.500 -0.871 0.000 2.062 113 R HA -0.211 3.981 4.340 -0.247 0.000 0.231 113 R C 2.418 178.507 176.300 -0.352 0.000 1.136 113 R CA 1.615 57.151 56.100 -0.940 0.000 0.948 113 R CB -0.509 29.591 30.300 -0.333 0.000 0.845 113 R HN 0.333 nan 8.270 nan 0.000 0.430 114 Y N 1.279 121.350 120.300 -0.382 0.000 2.181 114 Y HA -0.283 4.120 4.550 -0.246 0.000 0.288 114 Y C 2.537 178.223 175.900 -0.357 0.000 1.146 114 Y CA 1.749 59.675 58.100 -0.290 0.000 1.164 114 Y CB 0.077 38.402 38.460 -0.225 0.000 0.982 114 Y HN 0.104 nan 8.280 nan 0.000 0.515 115 K N 0.038 120.120 120.400 -0.530 0.000 2.057 115 K HA -0.262 3.911 4.320 -0.247 0.000 0.207 115 K C 1.994 178.375 176.600 -0.366 0.000 1.049 115 K CA 1.749 57.690 56.287 -0.576 0.000 0.931 115 K CB -0.567 31.479 32.500 -0.757 0.000 0.714 115 K HN 0.381 nan 8.250 nan 0.000 0.440 116 F N 1.623 121.296 119.950 -0.461 0.000 2.134 116 F HA -0.152 4.224 4.527 -0.251 0.000 0.299 116 F C 1.544 177.211 175.800 -0.222 0.000 1.097 116 F CA 1.320 59.140 58.000 -0.299 0.000 1.264 116 F CB -0.276 38.528 39.000 -0.327 0.000 1.001 116 F HN -0.033 nan 8.300 nan 0.000 0.479 117 L N 0.344 121.274 121.223 -0.487 0.000 2.046 117 L HA -0.235 3.957 4.340 -0.247 0.000 0.208 117 L C 2.566 179.165 176.870 -0.452 0.000 1.077 117 L CA 1.740 56.268 54.840 -0.519 0.000 0.747 117 L CB -0.785 41.183 42.059 -0.152 0.000 0.896 117 L HN 0.105 nan 8.230 nan 0.000 0.432 118 K N -0.036 120.125 120.400 -0.399 0.000 2.032 118 K HA -0.236 3.936 4.320 -0.247 0.000 0.209 118 K C 2.068 178.484 176.600 -0.306 0.000 1.048 118 K CA 1.626 57.700 56.287 -0.354 0.000 0.927 118 K CB -0.114 32.128 32.500 -0.431 0.000 0.712 118 K HN 0.137 nan 8.250 nan 0.000 0.441 119 E N 0.662 120.669 120.200 -0.322 0.000 2.049 119 E HA -0.202 4.000 4.350 -0.247 0.000 0.198 119 E C 1.862 178.287 176.600 -0.292 0.000 1.007 119 E CA 1.358 57.606 56.400 -0.253 0.000 0.809 119 E CB 0.004 29.582 29.700 -0.203 0.000 0.749 119 E HN 0.157 nan 8.360 nan 0.000 0.450 120 I N 0.261 120.548 120.570 -0.472 0.000 2.252 120 I HA -0.188 3.834 4.170 -0.247 0.000 0.245 120 I C 2.372 178.289 176.117 -0.334 0.000 1.102 120 I CA 0.712 61.686 61.300 -0.544 0.000 1.385 120 I CB -1.151 36.329 38.000 -0.867 0.000 1.064 120 I HN 0.240 nan 8.210 nan 0.000 0.414 121 L N 1.438 122.491 121.223 -0.284 0.000 1.990 121 L HA -0.235 3.957 4.340 -0.247 0.000 0.213 121 L C 2.414 179.267 176.870 -0.028 0.000 1.072 121 L CA 2.020 56.810 54.840 -0.083 0.000 0.755 121 L CB -0.751 41.239 42.059 -0.115 0.000 0.889 121 L HN 0.225 nan 8.230 nan 0.000 0.432 122 E N -0.562 119.579 120.200 -0.099 0.000 2.051 122 E HA -0.191 4.011 4.350 -0.247 0.000 0.192 122 E C 2.149 178.707 176.600 -0.071 0.000 0.991 122 E CA 1.655 58.006 56.400 -0.081 0.000 0.799 122 E CB -0.266 29.374 29.700 -0.099 0.000 0.748 122 E HN 0.746 nan 8.360 nan 0.000 0.449 123 S N 0.189 115.836 115.700 -0.087 0.000 2.496 123 S HA -0.022 4.300 4.470 -0.247 0.000 0.224 123 S C 1.703 176.265 174.600 -0.063 0.000 0.996 123 S CA 0.594 58.754 58.200 -0.067 0.000 0.927 123 S CB 0.233 63.398 63.200 -0.059 0.000 0.774 123 S HN 0.009 nan 8.310 nan 0.000 0.524 124 E N 1.097 121.254 120.200 -0.072 0.000 2.476 124 E HA 0.352 4.554 4.350 -0.247 0.000 0.199 124 E C 0.934 177.400 176.600 -0.223 0.000 1.021 124 E CA 0.435 56.786 56.400 -0.082 0.000 0.907 124 E CB 0.313 30.009 29.700 -0.008 0.000 0.974 124 E HN 0.633 nan 8.360 nan 0.000 0.489 125 G N 0.703 109.413 108.800 -0.150 0.000 2.291 125 G HA2 -0.270 3.542 3.960 -0.247 0.000 0.271 125 G HA3 -0.270 3.542 3.960 -0.247 0.000 0.271 125 G C -0.302 174.416 174.900 -0.302 0.000 1.099 125 G CA -0.036 44.947 45.100 -0.195 0.000 0.919 125 G HN 0.147 nan 8.290 nan 0.000 0.496 126 F N -0.032 119.871 119.950 -0.078 0.000 2.397 126 F HA 0.444 4.824 4.527 -0.244 0.000 0.331 126 F C 1.414 177.192 175.800 -0.037 0.000 1.090 126 F CA -0.630 57.339 58.000 -0.053 0.000 1.065 126 F CB 1.082 40.037 39.000 -0.074 0.000 1.184 126 F HN 0.027 nan 8.300 nan 0.000 0.499 127 D N 0.667 121.164 120.400 0.162 0.000 2.213 127 D HA 0.008 4.500 4.640 -0.247 0.000 0.205 127 D C 0.283 176.646 176.300 0.104 0.000 0.961 127 D CA 1.059 55.119 54.000 0.100 0.000 0.853 127 D CB 0.220 41.071 40.800 0.084 0.000 0.967 127 D HN 0.471 nan 8.370 nan 0.000 0.496 128 C N -1.049 118.337 119.300 0.142 0.000 3.332 128 C HA 0.742 5.054 4.460 -0.247 0.000 0.329 128 C C -0.907 174.133 174.990 0.083 0.000 1.434 128 C CA -1.276 57.800 59.018 0.098 0.000 1.314 128 C CB 1.068 28.868 27.740 0.101 0.000 1.664 128 C HN 0.009 nan 8.230 nan 0.000 0.457 129 I N 1.620 122.219 120.570 0.048 0.000 2.465 129 I HA 0.629 4.651 4.170 -0.247 0.000 0.291 129 I C 0.301 176.443 176.117 0.040 0.000 1.014 129 I CA -0.432 60.880 61.300 0.019 0.000 1.093 129 I CB 1.854 39.862 38.000 0.012 0.000 1.267 129 I HN 1.036 nan 8.210 nan 0.000 0.431 130 A N 4.221 127.077 122.820 0.059 0.000 2.304 130 A HA 0.782 4.954 4.320 -0.247 0.000 0.323 130 A C -0.070 177.541 177.584 0.045 0.000 1.195 130 A CA -0.425 51.657 52.037 0.076 0.000 0.826 130 A CB 0.905 19.998 19.000 0.155 0.000 1.184 130 A HN 0.714 nan 8.150 nan 0.000 0.496 131 T N -1.267 113.296 114.554 0.015 0.000 2.942 131 T HA 0.642 4.844 4.350 -0.247 0.000 0.289 131 T C 0.513 175.168 174.700 -0.075 0.000 1.044 131 T CA -0.018 62.042 62.100 -0.067 0.000 1.023 131 T CB 1.770 70.560 68.868 -0.131 0.000 1.123 131 T HN 1.236 nan 8.240 nan 0.000 0.512 132 A N 0.223 122.939 122.820 -0.172 0.000 2.327 132 A HA 0.250 4.422 4.320 -0.247 0.000 0.228 132 A C 0.397 177.918 177.584 -0.105 0.000 1.275 132 A CA -0.327 51.656 52.037 -0.089 0.000 0.875 132 A CB -1.382 17.569 19.000 -0.083 0.000 0.925 132 A HN 0.953 nan 8.150 nan 0.000 0.493 133 H N 1.011 120.003 119.070 -0.131 0.000 3.034 133 H HA 0.286 4.697 4.556 -0.243 0.000 0.324 133 H C 0.542 175.886 175.328 0.027 0.000 1.015 133 H CA 1.370 57.281 56.048 -0.228 0.000 1.429 133 H CB 0.251 29.703 29.762 -0.516 0.000 1.429 133 H HN 0.826 nan 8.280 nan 0.000 0.585 134 H N 0.337 119.560 119.070 0.254 0.000 2.869 134 H HA 0.191 4.600 4.556 -0.245 0.000 0.342 134 H C 0.563 175.980 175.328 0.150 0.000 1.250 134 H CA -1.110 55.043 56.048 0.175 0.000 1.217 134 H CB 0.325 30.125 29.762 0.062 0.000 1.917 134 H HN 0.413 nan 8.280 nan 0.000 0.586 135 L N 0.221 121.592 121.223 0.247 0.000 2.129 135 L HA -0.135 4.057 4.340 -0.247 0.000 0.212 135 L C 0.834 177.755 176.870 0.084 0.000 1.087 135 L CA 1.833 56.725 54.840 0.088 0.000 0.757 135 L CB -1.373 40.736 42.059 0.083 0.000 0.896 135 L HN 0.722 nan 8.230 nan 0.000 0.434 136 N N -0.903 117.938 118.700 0.236 0.000 2.354 136 N HA -0.110 4.482 4.740 -0.247 0.000 0.179 136 N C 1.428 176.932 175.510 -0.010 0.000 1.021 136 N CA 0.965 54.063 53.050 0.080 0.000 0.887 136 N CB -0.085 38.492 38.487 0.150 0.000 0.974 136 N HN 0.350 nan 8.380 nan 0.000 0.437 137 D N 0.340 120.734 120.400 -0.011 0.000 2.097 137 D HA -0.110 4.382 4.640 -0.247 0.000 0.195 137 D C 1.880 178.248 176.300 0.113 0.000 0.989 137 D CA 0.627 54.633 54.000 0.010 0.000 0.827 137 D CB -0.242 40.564 40.800 0.009 0.000 0.966 137 D HN 0.122 nan 8.370 nan 0.000 0.456 138 L N 1.265 122.511 121.223 0.039 0.000 2.079 138 L HA -0.111 4.081 4.340 -0.247 0.000 0.210 138 L C 2.081 178.830 176.870 -0.202 0.000 1.081 138 L CA 1.221 55.898 54.840 -0.271 0.000 0.752 138 L CB -0.513 41.306 42.059 -0.401 0.000 0.896 138 L HN 0.067 nan 8.230 nan 0.000 0.433 139 L N -1.145 119.779 121.223 -0.498 0.000 2.156 139 L HA -0.164 4.028 4.340 -0.247 0.000 0.208 139 L C 2.211 178.773 176.870 -0.514 0.000 1.095 139 L CA 1.508 55.685 54.840 -1.106 0.000 0.770 139 L CB -0.309 41.088 42.059 -1.102 0.000 0.914 139 L HN 0.419 nan 8.230 nan 0.000 0.439 140 E N -0.641 119.391 120.200 -0.280 0.000 2.046 140 E HA -0.160 4.042 4.350 -0.247 0.000 0.190 140 E C 1.939 178.454 176.600 -0.142 0.000 0.982 140 E CA 1.810 58.098 56.400 -0.187 0.000 0.800 140 E CB 0.040 29.658 29.700 -0.136 0.000 0.756 140 E HN 0.419 nan 8.360 nan 0.000 0.449 141 T N 0.011 114.515 114.554 -0.083 0.000 2.708 141 T HA -0.189 4.013 4.350 -0.247 0.000 0.266 141 T C 2.028 176.710 174.700 -0.029 0.000 1.037 141 T CA 1.421 63.473 62.100 -0.081 0.000 1.146 141 T CB -0.313 68.622 68.868 0.112 0.000 0.865 141 T HN 0.057 nan 8.240 nan 0.000 0.435 142 S N 0.533 116.287 115.700 0.089 0.000 2.356 142 S HA -0.062 4.260 4.470 -0.247 0.000 0.223 142 S C 1.976 176.689 174.600 0.188 0.000 1.032 142 S CA 0.673 59.023 58.200 0.251 0.000 1.005 142 S CB -0.411 63.031 63.200 0.404 0.000 0.867 142 S HN 0.170 nan 8.310 nan 0.000 0.449 143 L N 1.568 122.799 121.223 0.013 0.000 2.083 143 L HA 0.042 4.234 4.340 -0.247 0.000 0.209 143 L C 2.289 179.182 176.870 0.038 0.000 1.083 143 L CA 1.393 56.222 54.840 -0.018 0.000 0.752 143 L CB -1.391 40.583 42.059 -0.141 0.000 0.899 143 L HN 0.408 nan 8.230 nan 0.000 0.433 144 L N -1.766 119.424 121.223 -0.055 0.000 2.017 144 L HA -0.275 3.917 4.340 -0.247 0.000 0.208 144 L C 2.554 179.399 176.870 -0.042 0.000 1.073 144 L CA 1.571 56.340 54.840 -0.118 0.000 0.745 144 L CB -0.344 41.540 42.059 -0.291 0.000 0.894 144 L HN 0.156 nan 8.230 nan 0.000 0.432 145 F N -1.272 118.739 119.950 0.102 0.000 2.171 145 F HA -0.316 4.063 4.527 -0.247 0.000 0.300 145 F C 2.350 178.228 175.800 0.129 0.000 1.090 145 F CA 1.277 59.335 58.000 0.097 0.000 1.293 145 F CB -0.362 38.689 39.000 0.084 0.000 1.013 145 F HN 0.046 nan 8.300 nan 0.000 0.486 146 F N 0.764 120.829 119.950 0.192 0.000 2.171 146 F HA -0.243 4.136 4.527 -0.246 0.000 0.300 146 F C 2.321 178.162 175.800 0.069 0.000 1.090 146 F CA 1.753 59.818 58.000 0.108 0.000 1.293 146 F CB -0.439 38.608 39.000 0.079 0.000 1.013 146 F HN -0.204 nan 8.300 nan 0.000 0.486 147 T N 0.099 114.896 114.554 0.404 0.000 2.857 147 T HA -0.110 4.092 4.350 -0.247 0.000 0.266 147 T C 1.780 176.570 174.700 0.150 0.000 1.048 147 T CA 1.256 63.512 62.100 0.259 0.000 1.139 147 T CB -0.180 68.766 68.868 0.130 0.000 0.874 147 T HN 0.231 nan 8.240 nan 0.000 0.455 148 R N 0.349 120.931 120.500 0.136 0.000 2.297 148 R HA 0.359 4.551 4.340 -0.247 0.000 0.197 148 R C 0.693 177.048 176.300 0.092 0.000 0.943 148 R CA 0.162 56.326 56.100 0.107 0.000 1.038 148 R CB 0.474 30.844 30.300 0.117 0.000 0.957 148 R HN 0.396 nan 8.270 nan 0.000 0.484 149 G N 0.153 108.996 108.800 0.071 0.000 3.233 149 G HA2 -0.087 3.726 3.960 -0.247 0.000 0.686 149 G HA3 -0.087 3.726 3.960 -0.247 0.000 0.686 149 G C -0.542 174.374 174.900 0.027 0.000 1.153 149 G CA -0.302 44.799 45.100 0.002 0.000 0.853 149 G HN 0.100 nan 8.290 nan 0.000 0.582 150 T N 0.299 114.824 114.554 -0.047 0.000 2.658 150 T HA 0.912 5.115 4.350 -0.247 0.000 0.305 150 T C 0.630 175.276 174.700 -0.090 0.000 1.551 150 T CA 0.784 62.855 62.100 -0.048 0.000 0.985 150 T CB 1.059 69.937 68.868 0.017 0.000 1.731 150 T HN 2.198 nan 8.240 nan 0.000 0.486 151 G N -0.045 108.700 108.800 -0.092 0.000 3.262 151 G HA2 0.567 4.379 3.960 -0.247 0.000 0.229 151 G HA3 0.567 4.379 3.960 -0.247 0.000 0.229 151 G C 0.783 175.643 174.900 -0.067 0.000 1.280 151 G CA -0.563 44.492 45.100 -0.076 0.000 0.951 151 G HN 0.744 nan 8.290 nan 0.000 0.589 152 L N -0.267 120.925 121.223 -0.050 0.000 2.079 152 L HA -0.108 4.084 4.340 -0.247 0.000 0.210 152 L C 2.449 179.284 176.870 -0.058 0.000 1.081 152 L CA 1.567 56.385 54.840 -0.037 0.000 0.752 152 L CB -0.370 41.675 42.059 -0.024 0.000 0.896 152 L HN 0.473 nan 8.230 nan 0.000 0.433 153 D N 0.060 120.402 120.400 -0.098 0.000 2.106 153 D HA -0.177 4.315 4.640 -0.247 0.000 0.191 153 D C 2.143 178.317 176.300 -0.211 0.000 0.997 153 D CA 1.614 55.529 54.000 -0.142 0.000 0.834 153 D CB -0.306 40.390 40.800 -0.173 0.000 0.956 153 D HN 0.342 nan 8.370 nan 0.000 0.448 154 G N 0.200 108.804 108.800 -0.327 0.000 2.402 154 G HA2 -0.188 3.624 3.960 -0.247 0.000 0.216 154 G HA3 -0.188 3.624 3.960 -0.247 0.000 0.216 154 G C 1.589 176.553 174.900 0.106 0.000 1.162 154 G CA 0.305 45.141 45.100 -0.439 0.000 0.777 154 G HN 0.215 nan 8.290 nan 0.000 0.539 155 L N 0.111 121.387 121.223 0.088 0.000 2.079 155 L HA -0.063 4.129 4.340 -0.247 0.000 0.210 155 L C 2.829 179.771 176.870 0.119 0.000 1.081 155 L CA 0.815 55.752 54.840 0.161 0.000 0.752 155 L CB -0.359 41.763 42.059 0.105 0.000 0.896 155 L HN 0.217 nan 8.230 nan 0.000 0.433 156 I N -0.966 119.625 120.570 0.035 0.000 2.286 156 I HA -0.056 3.966 4.170 -0.247 0.000 0.245 156 I C 1.573 177.695 176.117 0.009 0.000 1.104 156 I CA 0.782 62.075 61.300 -0.012 0.000 1.397 156 I CB -0.698 37.286 38.000 -0.026 0.000 1.072 156 I HN 0.452 nan 8.210 nan 0.000 0.417 157 G N 1.226 110.066 108.800 0.065 0.000 2.593 157 G HA2 -0.293 3.519 3.960 -0.247 0.000 0.237 157 G HA3 -0.293 3.519 3.960 -0.247 0.000 0.237 157 G C -0.036 174.901 174.900 0.062 0.000 1.312 157 G CA -0.034 45.126 45.100 0.101 0.000 0.896 157 G HN 0.360 nan 8.290 nan 0.000 0.574 158 F N -0.481 119.538 119.950 0.114 0.000 2.435 158 F HA 0.770 5.147 4.527 -0.250 0.000 0.316 158 F C 0.781 176.644 175.800 0.104 0.000 1.220 158 F CA -1.070 56.955 58.000 0.042 0.000 1.241 158 F CB 0.200 39.147 39.000 -0.089 0.000 1.234 158 F HN 0.482 nan 8.300 nan 0.000 0.569 159 L N 1.009 122.393 121.223 0.268 0.000 2.319 159 L HA 0.380 4.572 4.340 -0.247 0.000 0.267 159 L C -1.471 175.340 176.870 -0.098 0.000 1.011 159 L CA -2.085 52.754 54.840 -0.001 0.000 0.818 159 L CB 2.190 44.204 42.059 -0.074 0.000 1.316 159 L HN 0.388 nan 8.230 nan 0.000 0.432 160 P HA -0.120 nan 4.420 nan 0.000 0.222 160 P C -0.126 177.029 177.300 -0.241 0.000 1.147 160 P CA 1.253 64.087 63.100 -0.442 0.000 0.790 160 P CB 0.384 31.640 31.700 -0.740 0.000 0.780 161 K N 0.295 120.569 120.400 -0.210 0.000 2.565 161 K HA 0.313 4.485 4.320 -0.247 0.000 0.249 161 K C -1.170 175.367 176.600 -0.105 0.000 0.958 161 K CA -0.328 55.860 56.287 -0.165 0.000 0.806 161 K CB 1.878 34.264 32.500 -0.190 0.000 1.194 161 K HN -0.189 nan 8.250 nan 0.000 0.434 162 E N 3.606 123.762 120.200 -0.074 0.000 2.302 162 E HA 0.105 4.307 4.350 -0.247 0.000 0.263 162 E C -0.707 175.879 176.600 -0.024 0.000 0.897 162 E CA -0.335 56.040 56.400 -0.042 0.000 0.809 162 E CB 1.698 31.382 29.700 -0.028 0.000 1.270 162 E HN 0.709 nan 8.360 nan 0.000 0.410 163 E N -0.118 120.071 120.200 -0.020 0.000 3.425 163 E HA -0.357 3.845 4.350 -0.247 0.000 0.407 163 E C 1.106 177.704 176.600 -0.005 0.000 1.572 163 E CA 1.757 58.154 56.400 -0.006 0.000 1.556 163 E CB -0.647 29.062 29.700 0.016 0.000 1.586 163 E HN 0.312 nan 8.360 nan 0.000 0.451 164 V N 0.483 120.408 119.914 0.018 0.000 2.759 164 V HA -0.124 3.848 4.120 -0.247 0.000 0.256 164 V C 0.957 177.063 176.094 0.020 0.000 1.080 164 V CA 1.265 63.579 62.300 0.023 0.000 1.101 164 V CB -0.375 31.471 31.823 0.038 0.000 0.698 164 V HN 0.169 nan 8.190 nan 0.000 0.477 165 I N -0.128 120.448 120.570 0.009 0.000 2.532 165 I HA 0.440 4.462 4.170 -0.247 0.000 0.292 165 I C 0.260 176.341 176.117 -0.060 0.000 1.014 165 I CA 0.026 61.317 61.300 -0.014 0.000 1.340 165 I CB 0.883 38.863 38.000 -0.033 0.000 1.422 165 I HN -0.023 nan 8.210 nan 0.000 0.528 166 R N 4.494 124.954 120.500 -0.066 0.000 2.532 166 R HA 0.508 4.700 4.340 -0.247 0.000 0.297 166 R C -1.034 175.221 176.300 -0.075 0.000 0.984 166 R CA -0.740 55.275 56.100 -0.142 0.000 0.884 166 R CB 1.451 31.608 30.300 -0.238 0.000 1.182 166 R HN 0.303 nan 8.270 nan 0.000 0.442 167 R N 4.619 125.078 120.500 -0.069 0.000 3.301 167 R HA 0.246 4.438 4.340 -0.247 0.000 0.286 167 R C -2.066 174.259 176.300 0.042 0.000 1.386 167 R CA -1.796 54.330 56.100 0.045 0.000 1.607 167 R CB 0.805 31.205 30.300 0.167 0.000 1.305 167 R HN 0.412 nan 8.270 nan 0.000 0.637 168 P HA -0.132 nan 4.420 nan 0.000 0.218 168 P C 0.740 178.108 177.300 0.114 0.000 1.146 168 P CA 1.139 64.272 63.100 0.054 0.000 0.820 168 P CB 0.257 32.043 31.700 0.143 0.000 0.778 169 L N -3.476 117.835 121.223 0.147 0.000 2.653 169 L HA 0.124 4.316 4.340 -0.247 0.000 0.231 169 L C 1.887 178.907 176.870 0.248 0.000 1.153 169 L CA -0.248 54.696 54.840 0.174 0.000 0.933 169 L CB -0.683 41.468 42.059 0.154 0.000 1.175 169 L HN -0.070 nan 8.230 nan 0.000 0.473 170 Y N 1.026 121.375 120.300 0.082 0.000 2.062 170 Y HA -0.388 4.011 4.550 -0.252 0.000 0.276 170 Y C 2.086 178.082 175.900 0.159 0.000 1.189 170 Y CA 2.134 60.291 58.100 0.095 0.000 1.130 170 Y CB -0.401 37.998 38.460 -0.102 0.000 0.959 170 Y HN 0.184 nan 8.280 nan 0.000 0.499 171 Y N -0.937 119.507 120.300 0.241 0.000 2.583 171 Y HA 0.066 4.465 4.550 -0.252 0.000 0.293 171 Y C 0.553 176.493 175.900 0.067 0.000 1.157 171 Y CA -0.442 57.726 58.100 0.114 0.000 1.315 171 Y CB 0.080 38.631 38.460 0.152 0.000 1.021 171 Y HN -0.191 nan 8.280 nan 0.000 0.536 172 V N 1.804 121.855 119.914 0.229 0.000 2.546 172 V HA 0.070 4.042 4.120 -0.247 0.000 0.284 172 V C 0.056 176.187 176.094 0.061 0.000 1.050 172 V CA -1.119 61.253 62.300 0.121 0.000 0.981 172 V CB 1.221 33.090 31.823 0.076 0.000 0.990 172 V HN 0.102 nan 8.190 nan 0.000 0.474 173 K N 2.799 123.201 120.400 0.003 0.000 2.154 173 K HA 0.342 4.514 4.320 -0.247 0.000 0.264 173 K C 1.135 177.627 176.600 -0.180 0.000 1.008 173 K CA -0.598 55.661 56.287 -0.047 0.000 0.937 173 K CB 1.276 33.757 32.500 -0.033 0.000 1.002 173 K HN 0.528 nan 8.250 nan 0.000 0.469 174 R N 1.055 121.390 120.500 -0.275 0.000 2.081 174 R HA -0.157 4.035 4.340 -0.247 0.000 0.235 174 R C 1.677 177.845 176.300 -0.220 0.000 1.131 174 R CA 2.058 57.911 56.100 -0.412 0.000 0.960 174 R CB -0.111 29.999 30.300 -0.318 0.000 0.856 174 R HN 0.639 nan 8.270 nan 0.000 0.436 175 S N 0.913 116.537 115.700 -0.127 0.000 2.372 175 S HA -0.211 4.111 4.470 -0.247 0.000 0.227 175 S C 1.590 176.154 174.600 -0.060 0.000 1.044 175 S CA 1.950 60.106 58.200 -0.073 0.000 1.050 175 S CB -0.298 62.875 63.200 -0.045 0.000 0.901 175 S HN 0.529 nan 8.310 nan 0.000 0.447 176 E N 0.610 120.773 120.200 -0.061 0.000 2.152 176 E HA -0.009 4.194 4.350 -0.247 0.000 0.192 176 E C 1.988 178.580 176.600 -0.013 0.000 0.983 176 E CA 0.754 57.142 56.400 -0.020 0.000 0.818 176 E CB -0.272 29.422 29.700 -0.010 0.000 0.758 176 E HN 0.485 nan 8.360 nan 0.000 0.467 177 I N 1.431 121.932 120.570 -0.114 0.000 2.202 177 I HA -0.253 3.769 4.170 -0.247 0.000 0.242 177 I C 2.246 178.290 176.117 -0.121 0.000 1.091 177 I CA 1.246 62.447 61.300 -0.165 0.000 1.368 177 I CB -0.163 37.659 38.000 -0.297 0.000 1.058 177 I HN 0.093 nan 8.210 nan 0.000 0.410 178 E N 0.759 120.871 120.200 -0.147 0.000 2.017 178 E HA -0.262 3.940 4.350 -0.247 0.000 0.193 178 E C 2.081 178.684 176.600 0.004 0.000 0.997 178 E CA 1.435 57.753 56.400 -0.135 0.000 0.804 178 E CB -0.189 29.461 29.700 -0.084 0.000 0.757 178 E HN 0.467 nan 8.360 nan 0.000 0.448 179 E N 0.088 120.314 120.200 0.043 0.000 2.130 179 E HA -0.252 3.950 4.350 -0.247 0.000 0.196 179 E C 1.883 178.583 176.600 0.166 0.000 0.998 179 E CA 1.293 57.746 56.400 0.088 0.000 0.806 179 E CB -0.238 29.484 29.700 0.036 0.000 0.738 179 E HN 0.339 nan 8.360 nan 0.000 0.459 180 Y N 0.606 120.922 120.300 0.025 0.000 2.224 180 Y HA -0.239 4.382 4.550 0.119 0.000 0.289 180 Y C 2.199 178.184 175.900 0.141 0.000 1.146 180 Y CA 1.342 59.498 58.100 0.093 0.000 1.182 180 Y CB -0.055 38.425 38.460 0.033 0.000 0.983 180 Y HN 0.030 nan 8.280 nan 0.000 0.524 181 A N 0.437 123.432 122.820 0.291 0.000 1.854 181 A HA -0.144 4.028 4.320 -0.247 0.000 0.214 181 A C 2.119 179.884 177.584 0.301 0.000 1.192 181 A CA 1.771 53.934 52.037 0.210 0.000 0.611 181 A CB -0.490 18.322 19.000 -0.314 0.000 0.832 181 A HN 0.485 nan 8.150 nan 0.000 0.442 182 K N -1.283 119.291 120.400 0.290 0.000 2.097 182 K HA -0.124 4.048 4.320 -0.247 0.000 0.206 182 K C 1.760 178.500 176.600 0.233 0.000 1.049 182 K CA 1.533 58.005 56.287 0.308 0.000 0.933 182 K CB -0.383 32.275 32.500 0.264 0.000 0.717 182 K HN 0.464 nan 8.250 nan 0.000 0.442 183 F N 2.494 122.476 119.950 0.053 0.000 2.095 183 F HA -0.180 4.181 4.527 -0.277 0.000 0.298 183 F C 1.302 177.089 175.800 -0.022 0.000 1.104 183 F CA 1.584 59.579 58.000 -0.010 0.000 1.232 183 F CB 0.068 39.022 39.000 -0.077 0.000 0.987 183 F HN -0.193 nan 8.300 nan 0.000 0.475 184 K N 0.346 120.678 120.400 -0.114 0.000 2.469 184 K HA 0.219 4.391 4.320 -0.247 0.000 0.201 184 K C 0.948 177.527 176.600 -0.035 0.000 1.028 184 K CA 0.580 56.739 56.287 -0.212 0.000 1.170 184 K CB -0.548 31.875 32.500 -0.128 0.000 0.874 184 K HN 0.417 nan 8.250 nan 0.000 0.507 185 G N 2.502 111.324 108.800 0.037 0.000 2.395 185 G HA2 -0.267 3.545 3.960 -0.247 0.000 0.300 185 G HA3 -0.267 3.545 3.960 -0.247 0.000 0.300 185 G C 0.090 175.096 174.900 0.177 0.000 0.998 185 G CA 0.253 45.412 45.100 0.097 0.000 1.046 185 G HN 0.229 nan 8.290 nan 0.000 0.513 186 L N -1.329 120.093 121.223 0.331 0.000 2.454 186 L HA 0.697 4.889 4.340 -0.247 0.000 0.256 186 L C 1.233 178.394 176.870 0.485 0.000 1.136 186 L CA -0.953 54.150 54.840 0.439 0.000 0.804 186 L CB 0.727 43.106 42.059 0.533 0.000 1.181 186 L HN 0.250 nan 8.230 nan 0.000 0.469 187 R N -0.161 120.636 120.500 0.495 0.000 2.873 187 R HA 0.702 4.895 4.340 -0.247 0.000 0.264 187 R C -1.626 174.983 176.300 0.514 0.000 1.026 187 R CA -0.606 55.630 56.100 0.226 0.000 1.002 187 R CB 2.086 32.525 30.300 0.233 0.000 1.174 187 R HN 0.712 nan 8.270 nan 0.000 0.488 188 W N -1.188 120.030 121.300 -0.137 0.000 2.986 188 W HA 0.381 4.925 4.660 -0.194 0.000 0.345 188 W C -1.506 174.585 176.519 -0.713 0.000 1.191 188 W CA -1.232 55.810 57.345 -0.506 0.000 1.170 188 W CB -0.138 29.225 29.460 -0.162 0.000 1.438 188 W HN 0.383 nan 8.180 nan 0.000 0.567 189 V N 0.790 120.403 119.914 -0.501 0.000 2.498 189 V HA 0.556 4.528 4.120 -0.247 0.000 0.279 189 V C 0.088 176.185 176.094 0.005 0.000 1.048 189 V CA -0.696 61.398 62.300 -0.343 0.000 0.967 189 V CB 0.704 32.366 31.823 -0.268 0.000 0.988 189 V HN 0.565 nan 8.190 nan 0.000 0.473 190 E N 2.863 123.034 120.200 -0.047 0.000 2.392 190 E HA 0.218 4.420 4.350 -0.247 0.000 0.264 190 E C -0.340 176.318 176.600 0.096 0.000 1.024 190 E CA -0.178 56.269 56.400 0.079 0.000 0.903 190 E CB 0.032 29.738 29.700 0.009 0.000 0.963 190 E HN 0.919 nan 8.360 nan 0.000 0.432 191 D N 1.267 121.739 120.400 0.121 0.000 2.424 191 D HA -0.004 4.488 4.640 -0.247 0.000 0.244 191 D C -0.181 176.157 176.300 0.064 0.000 1.134 191 D CA 0.190 54.240 54.000 0.083 0.000 0.881 191 D CB 0.590 41.438 40.800 0.080 0.000 1.191 191 D HN 0.506 nan 8.370 nan 0.000 0.445 192 E N 0.811 121.059 120.200 0.081 0.000 2.583 192 E HA 0.015 4.217 4.350 -0.247 0.000 0.213 192 E C 1.357 177.998 176.600 0.069 0.000 0.989 192 E CA 0.039 56.513 56.400 0.123 0.000 0.991 192 E CB 0.556 30.369 29.700 0.188 0.000 1.040 192 E HN 0.668 nan 8.360 nan 0.000 0.481 193 T N -0.831 113.760 114.554 0.060 0.000 2.881 193 T HA -0.214 3.988 4.350 -0.247 0.000 0.270 193 T C 1.471 176.175 174.700 0.007 0.000 1.068 193 T CA 1.521 63.686 62.100 0.108 0.000 1.131 193 T CB -0.630 68.356 68.868 0.197 0.000 0.871 193 T HN 0.313 nan 8.240 nan 0.000 0.479 194 N N -0.324 118.133 118.700 -0.405 0.000 2.573 194 N HA -0.060 4.532 4.740 -0.247 0.000 0.187 194 N C 0.945 176.093 175.510 -0.603 0.000 1.107 194 N CA 0.523 52.991 53.050 -0.970 0.000 0.918 194 N CB -0.579 37.172 38.487 -1.226 0.000 0.966 194 N HN 0.573 nan 8.380 nan 0.000 0.448 195 Y N -0.039 120.199 120.300 -0.103 0.000 2.531 195 Y HA 0.297 4.699 4.550 -0.246 0.000 0.249 195 Y C 0.037 175.925 175.900 -0.021 0.000 1.168 195 Y CA -0.592 57.474 58.100 -0.057 0.000 1.226 195 Y CB 0.631 39.066 38.460 -0.042 0.000 1.177 195 Y HN 0.160 nan 8.280 nan 0.000 0.527 196 E N -0.225 120.034 120.200 0.098 0.000 3.646 196 E HA 0.140 4.343 4.350 -0.247 0.000 0.211 196 E C 0.572 177.212 176.600 0.067 0.000 1.034 196 E CA -0.003 56.447 56.400 0.083 0.000 1.341 196 E CB 0.789 30.538 29.700 0.082 0.000 1.202 196 E HN 0.128 nan 8.360 nan 0.000 0.447 197 V N 0.491 120.441 119.914 0.060 0.000 3.026 197 V HA -0.220 3.752 4.120 -0.247 0.000 0.265 197 V C 1.918 178.036 176.094 0.040 0.000 1.121 197 V CA 1.709 64.042 62.300 0.056 0.000 1.142 197 V CB -0.262 31.588 31.823 0.045 0.000 0.730 197 V HN 0.417 nan 8.190 nan 0.000 0.503 198 S N -0.285 115.438 115.700 0.037 0.000 2.399 198 S HA 0.031 4.353 4.470 -0.247 0.000 0.231 198 S C 0.931 175.546 174.600 0.024 0.000 1.022 198 S CA 0.692 58.908 58.200 0.028 0.000 0.983 198 S CB -0.239 62.977 63.200 0.027 0.000 0.803 198 S HN 0.503 nan 8.310 nan 0.000 0.480 199 I N 3.031 123.618 120.570 0.029 0.000 2.494 199 I HA 0.072 4.094 4.170 -0.247 0.000 0.289 199 I C -1.644 174.479 176.117 0.011 0.000 1.106 199 I CA -1.788 59.525 61.300 0.021 0.000 1.369 199 I CB 0.896 38.914 38.000 0.029 0.000 1.410 199 I HN 0.010 nan 8.210 nan 0.000 0.523 200 P HA -0.265 nan 4.420 nan 0.000 0.217 200 P C 1.619 178.899 177.300 -0.034 0.000 1.158 200 P CA 1.289 64.379 63.100 -0.016 0.000 0.887 200 P CB 0.083 31.769 31.700 -0.023 0.000 0.792 201 R N 0.422 120.895 120.500 -0.044 0.000 2.094 201 R HA -0.168 4.024 4.340 -0.247 0.000 0.239 201 R C 1.843 178.104 176.300 -0.064 0.000 1.137 201 R CA 2.349 58.410 56.100 -0.065 0.000 0.943 201 R CB -1.772 28.494 30.300 -0.056 0.000 0.850 201 R HN 0.243 nan 8.270 nan 0.000 0.433 202 N N -0.474 118.213 118.700 -0.021 0.000 2.223 202 N HA -0.172 4.420 4.740 -0.247 0.000 0.185 202 N C 1.825 177.354 175.510 0.032 0.000 1.016 202 N CA 1.098 54.162 53.050 0.023 0.000 0.863 202 N CB -0.184 38.363 38.487 0.099 0.000 0.983 202 N HN 0.252 nan 8.380 nan 0.000 0.429 203 R N 0.928 121.437 120.500 0.014 0.000 2.115 203 R HA -0.009 4.183 4.340 -0.247 0.000 0.226 203 R C 1.782 178.067 176.300 -0.025 0.000 1.100 203 R CA 0.822 56.930 56.100 0.014 0.000 0.980 203 R CB 0.076 30.380 30.300 0.007 0.000 0.875 203 R HN 0.155 nan 8.270 nan 0.000 0.445 204 I N 0.693 121.226 120.570 -0.063 0.000 2.286 204 I HA -0.188 3.835 4.170 -0.247 0.000 0.245 204 I C 2.527 178.561 176.117 -0.137 0.000 1.104 204 I CA 1.121 62.364 61.300 -0.095 0.000 1.397 204 I CB -0.980 36.953 38.000 -0.112 0.000 1.072 204 I HN 0.289 nan 8.210 nan 0.000 0.417 205 R N 0.166 120.550 120.500 -0.192 0.000 2.075 205 R HA -0.154 4.038 4.340 -0.247 0.000 0.232 205 R C 1.985 178.044 176.300 -0.401 0.000 1.126 205 R CA 1.428 57.321 56.100 -0.345 0.000 0.963 205 R CB -0.020 29.976 30.300 -0.507 0.000 0.858 205 R HN 0.401 nan 8.270 nan 0.000 0.435 206 H N -1.552 117.484 119.070 -0.057 0.000 2.705 206 H HA 0.225 4.632 4.556 -0.248 0.000 0.269 206 H C 1.009 176.307 175.328 -0.051 0.000 0.998 206 H CA 0.323 56.335 56.048 -0.059 0.000 1.193 206 H CB 0.887 30.607 29.762 -0.070 0.000 1.485 206 H HN 0.149 nan 8.280 nan 0.000 0.521 207 R N -0.631 119.893 120.500 0.040 0.000 2.556 207 R HA 0.175 4.367 4.340 -0.247 0.000 0.276 207 R C 1.160 177.449 176.300 -0.018 0.000 0.931 207 R CA 0.158 56.267 56.100 0.015 0.000 1.061 207 R CB 1.219 31.530 30.300 0.018 0.000 1.432 207 R HN -0.065 nan 8.270 nan 0.000 0.547 208 V N -0.178 119.710 119.914 -0.043 0.000 2.854 208 V HA 0.068 4.040 4.120 -0.247 0.000 0.236 208 V C 1.813 177.859 176.094 -0.080 0.000 1.157 208 V CA 0.597 62.859 62.300 -0.064 0.000 1.187 208 V CB 0.101 31.877 31.823 -0.080 0.000 0.949 208 V HN 0.128 nan 8.190 nan 0.000 0.488 209 I N 0.912 121.422 120.570 -0.101 0.000 2.208 209 I HA -0.174 3.848 4.170 -0.247 0.000 0.245 209 I C -0.452 175.617 176.117 -0.079 0.000 1.097 209 I CA 1.894 63.128 61.300 -0.111 0.000 1.363 209 I CB -1.206 36.709 38.000 -0.141 0.000 1.051 209 I HN 0.345 nan 8.210 nan 0.000 0.413 210 P HA -0.157 nan 4.420 nan 0.000 0.218 210 P C 1.414 178.694 177.300 -0.034 0.000 1.148 210 P CA 1.217 64.296 63.100 -0.035 0.000 0.822 210 P CB 0.012 31.705 31.700 -0.012 0.000 0.784 211 E N -0.483 119.694 120.200 -0.037 0.000 2.072 211 E HA -0.081 4.121 4.350 -0.247 0.000 0.191 211 E C 2.041 178.616 176.600 -0.042 0.000 0.985 211 E CA 1.025 57.404 56.400 -0.034 0.000 0.801 211 E CB -0.807 28.872 29.700 -0.035 0.000 0.750 211 E HN 0.323 nan 8.360 nan 0.000 0.452 212 L N 0.677 121.866 121.223 -0.057 0.000 2.275 212 L HA -0.098 4.094 4.340 -0.247 0.000 0.215 212 L C 2.161 179.001 176.870 -0.050 0.000 1.119 212 L CA 0.856 55.660 54.840 -0.061 0.000 0.790 212 L CB -0.267 41.740 42.059 -0.086 0.000 0.919 212 L HN -0.007 nan 8.230 nan 0.000 0.443 213 K N 0.174 120.545 120.400 -0.048 0.000 2.432 213 K HA -0.028 4.144 4.320 -0.247 0.000 0.196 213 K C 1.708 178.291 176.600 -0.028 0.000 1.038 213 K CA 0.428 56.692 56.287 -0.039 0.000 0.986 213 K CB 0.058 32.534 32.500 -0.039 0.000 0.782 213 K HN 0.274 nan 8.250 nan 0.000 0.485 214 R N 0.270 120.754 120.500 -0.026 0.000 2.310 214 R HA 0.169 4.361 4.340 -0.247 0.000 0.202 214 R C 1.434 177.722 176.300 -0.018 0.000 0.933 214 R CA 0.326 56.414 56.100 -0.020 0.000 1.054 214 R CB 0.200 30.490 30.300 -0.018 0.000 0.985 214 R HN 0.166 nan 8.270 nan 0.000 0.489 215 I N -1.325 119.232 120.570 -0.022 0.000 4.124 215 I HA 0.069 4.091 4.170 -0.247 0.000 0.311 215 I C 0.007 176.114 176.117 -0.017 0.000 1.259 215 I CA -0.030 61.258 61.300 -0.019 0.000 1.315 215 I CB 0.575 38.562 38.000 -0.023 0.000 1.223 215 I HN -0.039 nan 8.210 nan 0.000 0.441 216 N N 1.083 119.771 118.700 -0.020 0.000 2.594 216 N HA 0.053 4.645 4.740 -0.247 0.000 0.280 216 N C 0.309 175.808 175.510 -0.018 0.000 1.156 216 N CA -0.264 52.777 53.050 -0.016 0.000 0.831 216 N CB 0.998 39.478 38.487 -0.013 0.000 1.379 216 N HN 0.226 nan 8.380 nan 0.000 0.536 217 E N 1.472 121.662 120.200 -0.016 0.000 2.409 217 E HA -0.058 4.144 4.350 -0.247 0.000 0.198 217 E C -0.257 176.334 176.600 -0.016 0.000 1.024 217 E CA 1.042 57.432 56.400 -0.017 0.000 0.861 217 E CB -0.075 29.617 29.700 -0.014 0.000 0.788 217 E HN 0.330 nan 8.360 nan 0.000 0.521 218 N N 0.219 118.913 118.700 -0.011 0.000 2.538 218 N HA 0.122 4.714 4.740 -0.247 0.000 0.291 218 N C 0.281 175.792 175.510 0.003 0.000 1.323 218 N CA -0.223 52.824 53.050 -0.006 0.000 0.934 218 N CB 0.722 39.207 38.487 -0.004 0.000 1.255 218 N HN 0.110 nan 8.380 nan 0.000 0.509 219 L N 0.421 121.640 121.223 -0.005 0.000 2.042 219 L HA -0.144 4.048 4.340 -0.247 0.000 0.210 219 L C 1.464 178.358 176.870 0.040 0.000 1.076 219 L CA 2.013 56.854 54.840 0.001 0.000 0.749 219 L CB -0.056 41.978 42.059 -0.042 0.000 0.893 219 L HN 0.183 nan 8.230 nan 0.000 0.432 220 E N -0.320 119.892 120.200 0.021 0.000 2.106 220 E HA -0.167 4.035 4.350 -0.247 0.000 0.192 220 E C 1.884 178.553 176.600 0.116 0.000 0.984 220 E CA 1.458 57.897 56.400 0.065 0.000 0.806 220 E CB -0.266 29.445 29.700 0.019 0.000 0.750 220 E HN 0.598 nan 8.360 nan 0.000 0.458 221 D N -0.357 120.077 120.400 0.057 0.000 2.194 221 D HA -0.066 4.426 4.640 -0.247 0.000 0.204 221 D C 1.688 178.008 176.300 0.033 0.000 0.964 221 D CA 0.987 55.005 54.000 0.031 0.000 0.846 221 D CB -0.069 40.733 40.800 0.004 0.000 0.962 221 D HN 0.114 nan 8.370 nan 0.000 0.490 222 T N 0.452 115.037 114.554 0.052 0.000 2.857 222 T HA -0.096 4.106 4.350 -0.247 0.000 0.266 222 T C 1.554 176.299 174.700 0.075 0.000 1.048 222 T CA 0.363 62.490 62.100 0.046 0.000 1.139 222 T CB -0.181 68.713 68.868 0.044 0.000 0.874 222 T HN 0.082 nan 8.240 nan 0.000 0.455 223 F N 1.521 121.448 119.950 -0.039 0.000 2.146 223 F HA 0.004 4.381 4.527 -0.249 0.000 0.298 223 F C 1.855 177.631 175.800 -0.039 0.000 1.096 223 F CA 0.767 58.742 58.000 -0.042 0.000 1.275 223 F CB -0.596 38.369 39.000 -0.058 0.000 1.008 223 F HN 0.070 nan 8.300 nan 0.000 0.480 224 L N 1.202 122.371 121.223 -0.089 0.000 2.012 224 L HA -0.225 3.967 4.340 -0.247 0.000 0.210 224 L C 2.290 179.051 176.870 -0.182 0.000 1.073 224 L CA 2.014 56.746 54.840 -0.180 0.000 0.748 224 L CB -1.046 40.998 42.059 -0.025 0.000 0.891 224 L HN 0.102 nan 8.230 nan 0.000 0.431 225 K N -1.098 119.235 120.400 -0.110 0.000 2.044 225 K HA -0.261 3.911 4.320 -0.247 0.000 0.210 225 K C 2.161 178.693 176.600 -0.113 0.000 1.049 225 K CA 2.261 58.497 56.287 -0.086 0.000 0.927 225 K CB -0.408 32.059 32.500 -0.054 0.000 0.713 225 K HN 0.418 nan 8.250 nan 0.000 0.443 226 M N 0.777 120.285 119.600 -0.153 0.000 2.086 226 M HA -0.195 4.137 4.480 -0.247 0.000 0.261 226 M C 1.934 178.109 176.300 -0.207 0.000 1.067 226 M CA 1.646 56.855 55.300 -0.153 0.000 1.116 226 M CB -0.043 32.473 32.600 -0.140 0.000 1.348 226 M HN -0.004 nan 8.290 nan 0.000 0.407 227 V N 1.154 120.840 119.914 -0.379 0.000 2.255 227 V HA -0.338 3.634 4.120 -0.247 0.000 0.247 227 V C 2.254 178.264 176.094 -0.139 0.000 1.051 227 V CA 2.276 64.374 62.300 -0.337 0.000 1.018 227 V CB -0.835 30.684 31.823 -0.507 0.000 0.641 227 V HN 0.519 nan 8.190 nan 0.000 0.445 228 K N -0.554 119.791 120.400 -0.092 0.000 2.103 228 K HA -0.143 4.029 4.320 -0.247 0.000 0.207 228 K C 2.005 178.588 176.600 -0.029 0.000 1.048 228 K CA 1.365 57.640 56.287 -0.019 0.000 0.930 228 K CB -0.350 32.153 32.500 0.005 0.000 0.716 228 K HN 0.336 nan 8.250 nan 0.000 0.444 229 V N 1.530 121.414 119.914 -0.049 0.000 2.379 229 V HA -0.194 3.778 4.120 -0.247 0.000 0.245 229 V C 2.070 178.147 176.094 -0.029 0.000 1.044 229 V CA 1.467 63.745 62.300 -0.037 0.000 1.036 229 V CB -0.308 31.491 31.823 -0.040 0.000 0.664 229 V HN 0.284 nan 8.190 nan 0.000 0.453 230 L N -0.766 120.432 121.223 -0.042 0.000 2.141 230 L HA -0.116 4.076 4.340 -0.247 0.000 0.209 230 L C 2.725 179.587 176.870 -0.014 0.000 1.094 230 L CA 1.318 56.141 54.840 -0.027 0.000 0.763 230 L CB -0.595 41.440 42.059 -0.040 0.000 0.908 230 L HN 0.242 nan 8.230 nan 0.000 0.437 231 R N 0.217 120.705 120.500 -0.019 0.000 2.073 231 R HA -0.128 4.064 4.340 -0.247 0.000 0.234 231 R C 2.449 178.756 176.300 0.011 0.000 1.134 231 R CA 1.448 57.544 56.100 -0.007 0.000 0.952 231 R CB -0.428 29.869 30.300 -0.005 0.000 0.850 231 R HN 0.330 nan 8.270 nan 0.000 0.433 232 A N 1.133 123.960 122.820 0.013 0.000 2.015 232 A HA -0.165 4.007 4.320 -0.247 0.000 0.219 232 A C 1.768 179.390 177.584 0.063 0.000 1.163 232 A CA 1.281 53.335 52.037 0.029 0.000 0.646 232 A CB -0.215 18.791 19.000 0.010 0.000 0.806 232 A HN 0.340 nan 8.150 nan 0.000 0.448 233 E N -0.839 119.393 120.200 0.053 0.000 2.158 233 E HA -0.108 4.094 4.350 -0.247 0.000 0.191 233 E C 2.243 178.917 176.600 0.123 0.000 0.982 233 E CA 0.512 56.971 56.400 0.098 0.000 0.823 233 E CB -0.178 29.554 29.700 0.054 0.000 0.766 233 E HN 0.541 nan 8.360 nan 0.000 0.468 234 R N 1.710 122.247 120.500 0.061 0.000 2.092 234 R HA -0.162 4.030 4.340 -0.247 0.000 0.231 234 R C 2.007 178.328 176.300 0.035 0.000 1.119 234 R CA 1.396 57.516 56.100 0.033 0.000 0.970 234 R CB -0.019 30.283 30.300 0.003 0.000 0.864 234 R HN 0.140 nan 8.270 nan 0.000 0.440 235 E N -0.488 119.743 120.200 0.052 0.000 2.118 235 E HA -0.219 3.983 4.350 -0.247 0.000 0.195 235 E C 1.682 178.333 176.600 0.085 0.000 0.992 235 E CA 1.369 57.800 56.400 0.051 0.000 0.804 235 E CB -0.258 29.475 29.700 0.055 0.000 0.741 235 E HN 0.346 nan 8.360 nan 0.000 0.458 236 F N 0.614 120.556 119.950 -0.012 0.000 2.163 236 F HA -0.031 4.348 4.527 -0.247 0.000 0.297 236 F C 1.724 177.520 175.800 -0.007 0.000 1.094 236 F CA 1.038 59.033 58.000 -0.008 0.000 1.290 236 F CB -0.165 38.831 39.000 -0.007 0.000 1.017 236 F HN 0.009 nan 8.300 nan 0.000 0.483 237 L N 0.198 121.380 121.223 -0.068 0.000 1.994 237 L HA -0.222 3.970 4.340 -0.247 0.000 0.208 237 L C 2.452 179.219 176.870 -0.172 0.000 1.071 237 L CA 1.891 56.641 54.840 -0.150 0.000 0.745 237 L CB -0.738 41.309 42.059 -0.019 0.000 0.892 237 L HN 0.120 nan 8.230 nan 0.000 0.431 238 E N -0.267 119.870 120.200 -0.105 0.000 2.058 238 E HA -0.282 3.920 4.350 -0.247 0.000 0.194 238 E C 2.124 178.654 176.600 -0.117 0.000 0.997 238 E CA 1.444 57.787 56.400 -0.095 0.000 0.801 238 E CB -0.060 29.602 29.700 -0.064 0.000 0.746 238 E HN 0.439 nan 8.360 nan 0.000 0.450 239 E N 0.348 120.467 120.200 -0.133 0.000 2.070 239 E HA -0.218 3.984 4.350 -0.247 0.000 0.197 239 E C 2.070 178.565 176.600 -0.175 0.000 1.004 239 E CA 1.099 57.421 56.400 -0.129 0.000 0.805 239 E CB 0.143 29.774 29.700 -0.115 0.000 0.744 239 E HN 0.161 nan 8.360 nan 0.000 0.451 240 E N -0.190 119.820 120.200 -0.316 0.000 2.106 240 E HA -0.136 4.066 4.350 -0.247 0.000 0.192 240 E C 1.976 178.485 176.600 -0.151 0.000 0.984 240 E CA 0.940 57.163 56.400 -0.295 0.000 0.806 240 E CB -0.184 29.221 29.700 -0.491 0.000 0.750 240 E HN 0.264 nan 8.360 nan 0.000 0.458 241 A N 1.366 124.107 122.820 -0.132 0.000 1.969 241 A HA -0.179 3.993 4.320 -0.247 0.000 0.218 241 A C 2.104 179.684 177.584 -0.006 0.000 1.169 241 A CA 1.052 53.053 52.037 -0.060 0.000 0.635 241 A CB -0.201 18.757 19.000 -0.070 0.000 0.810 241 A HN 0.084 nan 8.150 nan 0.000 0.445 242 Q N 0.232 120.015 119.800 -0.029 0.000 2.016 242 Q HA -0.135 4.057 4.340 -0.247 0.000 0.200 242 Q C 1.951 177.994 176.000 0.073 0.000 0.978 242 Q CA 1.760 57.576 55.803 0.022 0.000 0.833 242 Q CB -0.432 28.300 28.738 -0.011 0.000 0.895 242 Q HN 0.732 nan 8.270 nan 0.000 0.427 243 K N 0.416 120.826 120.400 0.018 0.000 2.103 243 K HA -0.137 4.035 4.320 -0.247 0.000 0.207 243 K C 2.091 178.710 176.600 0.033 0.000 1.048 243 K CA 0.842 57.141 56.287 0.019 0.000 0.930 243 K CB -0.195 32.297 32.500 -0.013 0.000 0.716 243 K HN 0.014 nan 8.250 nan 0.000 0.444 244 L N 0.037 121.279 121.223 0.032 0.000 2.217 244 L HA -0.113 4.080 4.340 -0.247 0.000 0.211 244 L C 2.067 178.979 176.870 0.071 0.000 1.107 244 L CA 1.287 56.146 54.840 0.031 0.000 0.783 244 L CB -0.316 41.751 42.059 0.013 0.000 0.919 244 L HN 0.125 nan 8.230 nan 0.000 0.442 245 Y N 0.649 120.938 120.300 -0.017 0.000 2.184 245 Y HA -0.130 4.272 4.550 -0.246 0.000 0.290 245 Y C 1.722 177.633 175.900 0.017 0.000 1.129 245 Y CA 1.530 59.632 58.100 0.003 0.000 1.144 245 Y CB -0.014 38.458 38.460 0.020 0.000 0.995 245 Y HN 0.090 nan 8.280 nan 0.000 0.513 246 K N 0.622 121.059 120.400 0.062 0.000 2.745 246 K HA 0.001 4.173 4.320 -0.247 0.000 0.223 246 K C 0.836 177.423 176.600 -0.023 0.000 1.057 246 K CA 0.489 56.772 56.287 -0.007 0.000 1.217 246 K CB 0.100 32.639 32.500 0.065 0.000 0.993 246 K HN 0.457 nan 8.250 nan 0.000 0.478 247 E N -0.563 119.610 120.200 -0.045 0.000 2.555 247 E HA 0.009 4.211 4.350 -0.247 0.000 0.209 247 E C 0.695 177.266 176.600 -0.048 0.000 0.847 247 E CA 0.177 56.559 56.400 -0.030 0.000 1.438 247 E CB 0.870 30.561 29.700 -0.016 0.000 1.420 247 E HN 0.049 nan 8.360 nan 0.000 0.755 248 V N 1.141 121.000 119.914 -0.091 0.000 3.605 248 V HA 0.202 4.174 4.120 -0.247 0.000 0.284 248 V C 0.456 176.469 176.094 -0.134 0.000 1.386 248 V CA 0.001 62.238 62.300 -0.105 0.000 1.053 248 V CB 0.970 32.721 31.823 -0.119 0.000 0.857 248 V HN -0.017 nan 8.190 nan 0.000 0.436 249 K N 2.746 123.004 120.400 -0.237 0.000 2.268 249 K HA 0.283 4.455 4.320 -0.247 0.000 0.276 249 K C -0.835 175.709 176.600 -0.094 0.000 1.080 249 K CA -0.194 55.925 56.287 -0.279 0.000 0.910 249 K CB 0.540 32.615 32.500 -0.707 0.000 1.163 249 K HN 0.040 nan 8.250 nan 0.000 0.465 250 K N 2.749 123.166 120.400 0.028 0.000 2.425 250 K HA 0.305 4.477 4.320 -0.247 0.000 0.259 250 K C 0.490 177.061 176.600 -0.048 0.000 0.978 250 K CA -0.231 56.059 56.287 0.004 0.000 0.883 250 K CB 1.276 33.802 32.500 0.043 0.000 1.110 250 K HN 0.905 nan 8.250 nan 0.000 0.436 251 G N 3.963 112.743 108.800 -0.033 0.000 2.591 251 G HA2 -0.409 3.403 3.960 -0.247 0.000 0.298 251 G HA3 -0.409 3.403 3.960 -0.247 0.000 0.298 251 G C 0.696 175.645 174.900 0.081 0.000 1.195 251 G CA 0.551 45.642 45.100 -0.016 0.000 0.989 251 G HN 0.594 nan 8.290 nan 0.000 0.551 252 N N 0.278 119.037 118.700 0.099 0.000 2.370 252 N HA 0.326 4.918 4.740 -0.247 0.000 0.198 252 N C 0.173 175.932 175.510 0.416 0.000 1.156 252 N CA 0.766 53.957 53.050 0.235 0.000 0.839 252 N CB -0.144 38.436 38.487 0.155 0.000 0.989 252 N HN 0.744 nan 8.380 nan 0.000 0.468 253 c N -0.943 117.826 118.600 0.282 0.000 2.973 253 c HA 0.603 5.025 4.570 -0.247 0.000 0.329 253 c C -0.787 173.337 174.090 0.056 0.000 1.327 253 c CA -1.166 55.313 56.329 0.250 0.000 1.632 253 c CB 0.894 43.521 42.510 0.195 0.000 2.098 253 c HN 0.071 nan 8.230 nan 0.000 0.469 254 L N 1.849 123.044 121.223 -0.046 0.000 2.356 254 L HA 0.415 4.607 4.340 -0.247 0.000 0.277 254 L C -0.349 176.496 176.870 -0.042 0.000 0.996 254 L CA 0.184 54.892 54.840 -0.221 0.000 0.822 254 L CB 1.211 42.932 42.059 -0.563 0.000 1.256 254 L HN 0.649 nan 8.230 nan 0.000 0.413 255 D N 3.045 123.363 120.400 -0.136 0.000 2.383 255 D HA 0.087 4.579 4.640 -0.247 0.000 0.245 255 D C 1.106 177.182 176.300 -0.373 0.000 1.263 255 D CA 0.064 53.772 54.000 -0.486 0.000 0.936 255 D CB 0.966 41.520 40.800 -0.409 0.000 1.053 255 D HN 0.302 nan 8.370 nan 0.000 0.507 256 V N 4.866 124.553 119.914 -0.379 0.000 2.215 256 V HA -0.316 3.656 4.120 -0.247 0.000 0.246 256 V C 2.460 178.412 176.094 -0.236 0.000 1.047 256 V CA 1.625 63.769 62.300 -0.260 0.000 0.999 256 V CB -0.600 31.086 31.823 -0.228 0.000 0.635 256 V HN 0.480 nan 8.190 nan 0.000 0.450 257 K N 0.055 120.294 120.400 -0.268 0.000 2.184 257 K HA -0.282 3.890 4.320 -0.247 0.000 0.210 257 K C 2.109 178.607 176.600 -0.170 0.000 1.048 257 K CA 2.080 58.242 56.287 -0.208 0.000 0.931 257 K CB -0.424 31.936 32.500 -0.233 0.000 0.718 257 K HN 0.491 nan 8.250 nan 0.000 0.465 258 K N -0.441 119.843 120.400 -0.193 0.000 2.067 258 K HA 0.039 4.211 4.320 -0.247 0.000 0.203 258 K C 2.124 178.656 176.600 -0.113 0.000 1.048 258 K CA 0.833 57.035 56.287 -0.141 0.000 0.954 258 K CB -0.135 32.277 32.500 -0.147 0.000 0.737 258 K HN 0.141 nan 8.250 nan 0.000 0.444 259 L N 1.540 122.686 121.223 -0.128 0.000 2.083 259 L HA -0.186 4.006 4.340 -0.247 0.000 0.209 259 L C 2.491 179.312 176.870 -0.082 0.000 1.083 259 L CA 1.385 56.165 54.840 -0.100 0.000 0.752 259 L CB -0.268 41.720 42.059 -0.118 0.000 0.899 259 L HN 0.214 nan 8.230 nan 0.000 0.433 260 K N 0.347 120.691 120.400 -0.093 0.000 2.160 260 K HA -0.229 3.943 4.320 -0.247 0.000 0.206 260 K C 1.156 177.721 176.600 -0.058 0.000 1.047 260 K CA 1.909 58.151 56.287 -0.076 0.000 0.930 260 K CB -0.001 32.448 32.500 -0.085 0.000 0.720 260 K HN 0.496 nan 8.250 nan 0.000 0.450 261 E N 0.340 120.505 120.200 -0.058 0.000 2.444 261 E HA 0.039 4.242 4.350 -0.247 0.000 0.191 261 E C -0.357 176.223 176.600 -0.034 0.000 1.041 261 E CA -0.101 56.272 56.400 -0.044 0.000 0.883 261 E CB 0.559 30.232 29.700 -0.046 0.000 1.024 261 E HN 0.089 nan 8.360 nan 0.000 0.470 262 K N 1.315 121.694 120.400 -0.035 0.000 2.106 262 K HA 0.370 4.542 4.320 -0.247 0.000 0.246 262 K C -2.500 174.090 176.600 -0.017 0.000 0.987 262 K CA -2.498 53.774 56.287 -0.026 0.000 0.904 262 K CB 0.197 32.678 32.500 -0.030 0.000 1.071 262 K HN -0.185 nan 8.250 nan 0.000 0.453 263 P HA 0.060 nan 4.420 nan 0.000 0.267 263 P C 1.071 178.371 177.300 -0.000 0.000 1.205 263 P CA 0.003 63.104 63.100 0.001 0.000 0.765 263 P CB 0.500 32.206 31.700 0.010 0.000 0.828 264 L N 3.259 124.484 121.223 0.004 0.000 2.089 264 L HA -0.315 3.877 4.340 -0.247 0.000 0.213 264 L C 1.979 178.856 176.870 0.012 0.000 1.079 264 L CA 2.228 57.072 54.840 0.007 0.000 0.758 264 L CB -0.656 41.412 42.059 0.015 0.000 0.891 264 L HN 0.440 nan 8.230 nan 0.000 0.433 265 A N -0.196 122.633 122.820 0.015 0.000 1.908 265 A HA -0.226 3.946 4.320 -0.247 0.000 0.218 265 A C 2.113 179.699 177.584 0.003 0.000 1.181 265 A CA 1.717 53.763 52.037 0.016 0.000 0.627 265 A CB -0.594 18.419 19.000 0.022 0.000 0.818 265 A HN 0.520 nan 8.150 nan 0.000 0.445 266 L N -1.375 119.845 121.223 -0.005 0.000 2.209 266 L HA -0.142 4.050 4.340 -0.247 0.000 0.207 266 L C 2.803 179.671 176.870 -0.004 0.000 1.094 266 L CA 0.881 55.712 54.840 -0.015 0.000 0.790 266 L CB -0.608 41.436 42.059 -0.025 0.000 0.932 266 L HN 0.490 nan 8.230 nan 0.000 0.447 267 Q N 0.189 119.986 119.800 -0.005 0.000 2.030 267 Q HA -0.216 3.976 4.340 -0.247 0.000 0.204 267 Q C 2.373 178.377 176.000 0.006 0.000 0.986 267 Q CA 1.652 57.451 55.803 -0.007 0.000 0.843 267 Q CB -0.098 28.630 28.738 -0.016 0.000 0.904 267 Q HN 0.441 nan 8.270 nan 0.000 0.420 268 R N 0.229 120.734 120.500 0.008 0.000 2.083 268 R HA -0.113 4.079 4.340 -0.247 0.000 0.237 268 R C 2.348 178.662 176.300 0.022 0.000 1.137 268 R CA 1.147 57.257 56.100 0.016 0.000 0.951 268 R CB -0.285 30.032 30.300 0.028 0.000 0.851 268 R HN 0.196 nan 8.270 nan 0.000 0.434 269 R N 0.474 120.981 120.500 0.011 0.000 2.083 269 R HA -0.123 4.069 4.340 -0.247 0.000 0.237 269 R C 2.373 178.679 176.300 0.010 0.000 1.137 269 R CA 1.403 57.501 56.100 -0.003 0.000 0.951 269 R CB -0.901 29.385 30.300 -0.024 0.000 0.851 269 R HN 0.142 nan 8.270 nan 0.000 0.434 270 V N 2.059 122.001 119.914 0.047 0.000 2.233 270 V HA -0.262 3.710 4.120 -0.247 0.000 0.247 270 V C 2.545 178.748 176.094 0.181 0.000 1.050 270 V CA 1.735 64.117 62.300 0.136 0.000 1.010 270 V CB -0.513 31.388 31.823 0.129 0.000 0.637 270 V HN 0.136 nan 8.190 nan 0.000 0.444 271 I N 0.007 120.652 120.570 0.124 0.000 2.113 271 I HA -0.307 3.715 4.170 -0.247 0.000 0.242 271 I C 2.565 178.805 176.117 0.205 0.000 1.064 271 I CA 1.952 63.353 61.300 0.168 0.000 1.320 271 I CB -1.526 36.522 38.000 0.080 0.000 1.028 271 I HN 0.369 nan 8.210 nan 0.000 0.406 272 R N 1.006 121.571 120.500 0.109 0.000 2.097 272 R HA -0.222 3.970 4.340 -0.247 0.000 0.236 272 R C 2.346 178.689 176.300 0.073 0.000 1.135 272 R CA 1.803 57.947 56.100 0.073 0.000 0.934 272 R CB -0.293 30.022 30.300 0.025 0.000 0.846 272 R HN 0.185 nan 8.270 nan 0.000 0.431 273 K N -0.025 120.386 120.400 0.019 0.000 2.280 273 K HA -0.169 4.003 4.320 -0.247 0.000 0.202 273 K C 1.829 178.491 176.600 0.102 0.000 1.047 273 K CA 1.202 57.438 56.287 -0.085 0.000 0.942 273 K CB -0.256 31.994 32.500 -0.417 0.000 0.739 273 K HN 0.229 nan 8.250 nan 0.000 0.457 274 F N 0.982 121.019 119.950 0.146 0.000 2.262 274 F HA 0.001 4.380 4.527 -0.247 0.000 0.292 274 F C 1.861 177.885 175.800 0.374 0.000 1.081 274 F CA 0.744 58.941 58.000 0.327 0.000 1.355 274 F CB 0.115 39.322 39.000 0.343 0.000 1.069 274 F HN -0.027 nan 8.300 nan 0.000 0.506 275 I N -2.641 118.086 120.570 0.262 0.000 3.728 275 I HA 0.416 4.438 4.170 -0.247 0.000 0.307 275 I C 1.639 177.832 176.117 0.126 0.000 1.276 275 I CA 0.887 62.336 61.300 0.248 0.000 1.285 275 I CB -0.353 37.763 38.000 0.193 0.000 1.038 275 I HN 0.276 nan 8.210 nan 0.000 0.445 276 G N 0.942 109.783 108.800 0.068 0.000 2.234 276 G HA2 -0.235 3.577 3.960 -0.247 0.000 0.260 276 G HA3 -0.235 3.577 3.960 -0.247 0.000 0.260 276 G C 0.143 175.055 174.900 0.021 0.000 0.987 276 G CA 0.339 45.448 45.100 0.015 0.000 0.625 276 G HN 0.521 nan 8.290 nan 0.000 0.532 277 E N -0.248 119.977 120.200 0.043 0.000 2.232 277 E HA 0.588 4.790 4.350 -0.247 0.000 0.265 277 E C 0.662 177.281 176.600 0.032 0.000 1.001 277 E CA -0.539 55.881 56.400 0.034 0.000 0.870 277 E CB 1.164 30.888 29.700 0.040 0.000 1.175 277 E HN 0.372 nan 8.360 nan 0.000 0.407 278 K N 0.346 120.762 120.400 0.026 0.000 2.491 278 K HA 0.056 4.228 4.320 -0.247 0.000 0.211 278 K C -0.108 176.517 176.600 0.041 0.000 1.210 278 K CA -0.108 56.194 56.287 0.024 0.000 1.003 278 K CB 0.616 33.120 32.500 0.006 0.000 1.009 278 K HN 0.505 nan 8.250 nan 0.000 0.577 279 D N 0.995 121.423 120.400 0.047 0.000 2.455 279 D HA -0.137 4.355 4.640 -0.247 0.000 0.241 279 D C 0.761 177.117 176.300 0.093 0.000 1.138 279 D CA -0.019 54.024 54.000 0.073 0.000 0.877 279 D CB 0.777 41.614 40.800 0.061 0.000 1.187 279 D HN -0.017 nan 8.370 nan 0.000 0.451 280 Y N 2.098 122.398 120.300 -0.001 0.000 2.040 280 Y HA -0.316 4.086 4.550 -0.247 0.000 0.275 280 Y C 2.084 177.986 175.900 0.003 0.000 1.171 280 Y CA 2.332 60.431 58.100 -0.003 0.000 1.123 280 Y CB -0.233 38.222 38.460 -0.008 0.000 0.963 280 Y HN 0.420 nan 8.280 nan 0.000 0.493 281 E N 0.564 120.759 120.200 -0.009 0.000 2.086 281 E HA -0.239 3.963 4.350 -0.247 0.000 0.200 281 E C 2.178 178.702 176.600 -0.127 0.000 1.012 281 E CA 1.978 58.324 56.400 -0.092 0.000 0.812 281 E CB -0.307 29.406 29.700 0.021 0.000 0.743 281 E HN 0.525 nan 8.360 nan 0.000 0.453 282 K N -0.288 120.074 120.400 -0.064 0.000 2.001 282 K HA -0.069 4.104 4.320 -0.247 0.000 0.208 282 K C 2.198 178.755 176.600 -0.072 0.000 1.048 282 K CA 1.327 57.586 56.287 -0.047 0.000 0.932 282 K CB -0.329 32.169 32.500 -0.004 0.000 0.715 282 K HN -0.020 nan 8.250 nan 0.000 0.437 283 V N 2.274 122.140 119.914 -0.080 0.000 2.317 283 V HA -0.247 3.725 4.120 -0.247 0.000 0.251 283 V C 1.901 177.912 176.094 -0.139 0.000 1.065 283 V CA 1.822 64.075 62.300 -0.078 0.000 1.049 283 V CB -0.422 31.362 31.823 -0.065 0.000 0.651 283 V HN 0.320 nan 8.190 nan 0.000 0.450 284 E N -0.573 119.465 120.200 -0.270 0.000 2.511 284 E HA -0.011 4.191 4.350 -0.247 0.000 0.196 284 E C 1.860 178.360 176.600 -0.167 0.000 1.066 284 E CA 0.220 56.452 56.400 -0.279 0.000 0.871 284 E CB 0.036 29.424 29.700 -0.520 0.000 0.863 284 E HN 0.386 nan 8.360 nan 0.000 0.520 285 L N 0.148 121.297 121.223 -0.124 0.000 2.145 285 L HA -0.001 4.191 4.340 -0.247 0.000 0.201 285 L C 2.073 178.908 176.870 -0.059 0.000 1.075 285 L CA 0.877 55.670 54.840 -0.077 0.000 0.773 285 L CB -0.570 41.455 42.059 -0.056 0.000 0.936 285 L HN -0.090 nan 8.230 nan 0.000 0.451 286 V N 0.198 120.081 119.914 -0.051 0.000 2.453 286 V HA -0.193 3.779 4.120 -0.247 0.000 0.247 286 V C 2.724 178.791 176.094 -0.045 0.000 1.048 286 V CA 1.553 63.831 62.300 -0.037 0.000 1.049 286 V CB -0.631 31.189 31.823 -0.006 0.000 0.672 286 V HN 0.427 nan 8.190 nan 0.000 0.457 287 R N 0.933 121.400 120.500 -0.055 0.000 2.091 287 R HA -0.188 4.005 4.340 -0.247 0.000 0.238 287 R C 2.616 178.882 176.300 -0.057 0.000 1.136 287 R CA 1.876 57.942 56.100 -0.057 0.000 0.959 287 R CB -0.356 29.904 30.300 -0.066 0.000 0.856 287 R HN 0.699 nan 8.270 nan 0.000 0.437 288 S N 0.580 116.245 115.700 -0.059 0.000 2.402 288 S HA -0.129 4.193 4.470 -0.247 0.000 0.233 288 S C 1.765 176.338 174.600 -0.046 0.000 1.030 288 S CA 0.878 59.048 58.200 -0.050 0.000 1.003 288 S CB -0.330 62.841 63.200 -0.048 0.000 0.813 288 S HN 0.267 nan 8.310 nan 0.000 0.477 289 L N 0.971 122.166 121.223 -0.047 0.000 2.700 289 L HA 0.210 4.402 4.340 -0.247 0.000 0.240 289 L C 1.667 178.504 176.870 -0.056 0.000 1.162 289 L CA 0.790 55.602 54.840 -0.046 0.000 0.874 289 L CB -1.249 40.783 42.059 -0.044 0.000 1.001 289 L HN 0.453 nan 8.230 nan 0.000 0.447 290 L N -1.584 119.603 121.223 -0.060 0.000 2.375 290 L HA -0.026 4.166 4.340 -0.247 0.000 0.215 290 L C 2.277 179.109 176.870 -0.063 0.000 1.108 290 L CA 0.371 55.169 54.840 -0.071 0.000 0.830 290 L CB 0.156 42.172 42.059 -0.071 0.000 0.959 290 L HN 0.174 nan 8.230 nan 0.000 0.457 291 E N -0.037 120.132 120.200 -0.051 0.000 2.121 291 E HA 0.086 4.288 4.350 -0.247 0.000 0.194 291 E C 0.611 177.188 176.600 -0.039 0.000 0.940 291 E CA 0.359 56.733 56.400 -0.044 0.000 0.884 291 E CB 0.401 30.079 29.700 -0.037 0.000 0.874 291 E HN 0.128 nan 8.360 nan 0.000 0.471 292 K N 0.508 120.888 120.400 -0.034 0.000 2.118 292 K HA 0.412 4.584 4.320 -0.247 0.000 0.264 292 K C 0.090 176.673 176.600 -0.029 0.000 1.000 292 K CA -0.162 56.108 56.287 -0.028 0.000 0.929 292 K CB 1.237 33.723 32.500 -0.023 0.000 1.021 292 K HN 0.069 nan 8.250 nan 0.000 0.463 293 G N 0.165 108.951 108.800 -0.024 0.000 2.461 293 G HA2 0.684 4.496 3.960 -0.247 0.000 0.329 293 G HA3 0.684 4.496 3.960 -0.247 0.000 0.329 293 G C -0.354 174.537 174.900 -0.015 0.000 1.170 293 G CA -0.084 45.003 45.100 -0.021 0.000 0.935 293 G HN 0.860 nan 8.290 nan 0.000 0.492 294 G N -0.735 108.058 108.800 -0.011 0.000 2.373 294 G HA2 0.321 4.133 3.960 -0.247 0.000 0.250 294 G HA3 0.321 4.133 3.960 -0.247 0.000 0.250 294 G C -1.230 173.666 174.900 -0.007 0.000 1.304 294 G CA -0.698 44.398 45.100 -0.007 0.000 0.948 294 G HN 0.696 nan 8.290 nan 0.000 0.474 295 E N -1.321 118.875 120.200 -0.006 0.000 2.299 295 E HA 0.656 4.858 4.350 -0.247 0.000 0.265 295 E C -1.223 175.370 176.600 -0.011 0.000 0.911 295 E CA -0.889 55.508 56.400 -0.006 0.000 0.789 295 E CB 3.005 32.706 29.700 0.002 0.000 1.246 295 E HN 0.368 nan 8.360 nan 0.000 0.427 296 V N 2.283 122.188 119.914 -0.014 0.000 2.577 296 V HA 0.249 4.221 4.120 -0.247 0.000 0.303 296 V C -0.552 175.540 176.094 -0.002 0.000 1.042 296 V CA -0.967 61.324 62.300 -0.015 0.000 0.872 296 V CB 1.814 33.620 31.823 -0.029 0.000 0.998 296 V HN 0.594 nan 8.190 nan 0.000 0.423 297 N N 4.657 123.359 118.700 0.004 0.000 2.469 297 N HA 0.402 4.994 4.740 -0.247 0.000 0.253 297 N C 0.392 175.913 175.510 0.017 0.000 0.970 297 N CA -0.385 52.673 53.050 0.015 0.000 0.940 297 N CB 1.736 40.231 38.487 0.013 0.000 1.128 297 N HN 0.656 nan 8.380 nan 0.000 0.503 298 L N 2.537 123.778 121.223 0.030 0.000 2.102 298 L HA 0.239 4.431 4.340 -0.247 0.000 0.202 298 L C 1.659 178.546 176.870 0.028 0.000 1.076 298 L CA 1.153 56.012 54.840 0.032 0.000 0.761 298 L CB -0.187 41.904 42.059 0.052 0.000 0.921 298 L HN 0.784 nan 8.230 nan 0.000 0.444 299 G N -0.835 107.983 108.800 0.029 0.000 3.620 299 G HA2 -0.122 3.690 3.960 -0.247 0.000 0.112 299 G HA3 -0.122 3.690 3.960 -0.247 0.000 0.112 299 G C 0.284 175.195 174.900 0.019 0.000 2.274 299 G CA -0.508 44.605 45.100 0.022 0.000 1.052 299 G HN -0.004 nan 8.290 nan 0.000 0.298 300 K N 1.936 122.347 120.400 0.018 0.000 2.878 300 K HA 0.369 4.541 4.320 -0.247 0.000 0.242 300 K C 1.382 177.989 176.600 0.012 0.000 0.985 300 K CA 0.683 56.976 56.287 0.011 0.000 1.168 300 K CB -0.197 32.305 32.500 0.004 0.000 0.993 300 K HN 1.302 nan 8.250 nan 0.000 0.476 301 G N 1.386 110.199 108.800 0.022 0.000 2.176 301 G HA2 -0.270 3.542 3.960 -0.247 0.000 0.232 301 G HA3 -0.270 3.542 3.960 -0.247 0.000 0.232 301 G C -0.241 174.690 174.900 0.052 0.000 0.986 301 G CA -0.403 44.713 45.100 0.027 0.000 0.643 301 G HN 0.325 nan 8.290 nan 0.000 0.522 302 K N 0.549 120.990 120.400 0.067 0.000 2.310 302 K HA 0.525 4.697 4.320 -0.247 0.000 0.290 302 K C -0.432 176.250 176.600 0.136 0.000 1.077 302 K CA -0.156 56.214 56.287 0.139 0.000 0.922 302 K CB 2.193 34.779 32.500 0.142 0.000 1.057 302 K HN 0.267 nan 8.250 nan 0.000 0.479 303 V N 5.779 125.795 119.914 0.171 0.000 2.577 303 V HA 0.412 4.384 4.120 -0.247 0.000 0.303 303 V C -1.621 174.486 176.094 0.022 0.000 1.042 303 V CA -0.973 61.377 62.300 0.083 0.000 0.872 303 V CB 1.368 33.231 31.823 0.066 0.000 0.998 303 V HN 0.520 nan 8.190 nan 0.000 0.423 304 L N 6.667 127.846 121.223 -0.074 0.000 2.322 304 L HA 0.693 4.885 4.340 -0.247 0.000 0.281 304 L C -0.190 176.641 176.870 -0.064 0.000 1.014 304 L CA 0.075 54.813 54.840 -0.169 0.000 0.815 304 L CB 1.667 43.592 42.059 -0.222 0.000 1.247 304 L HN 0.718 nan 8.230 nan 0.000 0.421 305 K N 2.608 122.986 120.400 -0.038 0.000 2.443 305 K HA 0.707 4.879 4.320 -0.247 0.000 0.251 305 K C -1.190 175.419 176.600 0.014 0.000 0.972 305 K CA -0.926 55.360 56.287 -0.002 0.000 0.833 305 K CB 1.986 34.497 32.500 0.020 0.000 1.317 305 K HN 0.535 nan 8.250 nan 0.000 0.441 306 R N 3.232 123.743 120.500 0.017 0.000 2.476 306 R HA 0.196 4.388 4.340 -0.247 0.000 0.305 306 R C 0.057 176.382 176.300 0.041 0.000 0.965 306 R CA -0.630 55.488 56.100 0.029 0.000 0.867 306 R CB 1.323 31.621 30.300 -0.003 0.000 1.176 306 R HN 0.623 nan 8.270 nan 0.000 0.447 307 K N 2.771 123.220 120.400 0.081 0.000 2.015 307 K HA -0.050 4.122 4.320 -0.247 0.000 0.215 307 K C 0.607 177.241 176.600 0.056 0.000 1.027 307 K CA 1.716 58.055 56.287 0.087 0.000 0.960 307 K CB 0.173 32.767 32.500 0.158 0.000 0.798 307 K HN 0.627 nan 8.250 nan 0.000 0.447 308 E N -0.974 119.262 120.200 0.061 0.000 3.635 308 E HA 0.149 4.351 4.350 -0.247 0.000 0.183 308 E C 1.437 177.973 176.600 -0.106 0.000 1.263 308 E CA 0.085 56.479 56.400 -0.010 0.000 1.427 308 E CB 0.206 29.912 29.700 0.011 0.000 1.724 308 E HN 0.153 nan 8.360 nan 0.000 0.520 309 R N -0.674 119.693 120.500 -0.222 0.000 2.334 309 R HA 0.219 4.411 4.340 -0.247 0.000 0.216 309 R C -0.820 174.962 176.300 -0.863 0.000 0.905 309 R CA -0.104 55.666 56.100 -0.551 0.000 1.064 309 R CB 0.283 30.169 30.300 -0.690 0.000 1.046 309 R HN 0.046 nan 8.270 nan 0.000 0.508 310 W N 0.602 121.870 121.300 -0.052 0.000 2.739 310 W HA 0.344 4.855 4.660 -0.247 0.000 0.331 310 W C -1.126 175.353 176.519 -0.067 0.000 1.049 310 W CA -1.106 56.202 57.345 -0.062 0.000 1.234 310 W CB 1.319 30.756 29.460 -0.038 0.000 1.404 310 W HN -0.184 nan 8.180 nan 0.000 0.477 311 L N 4.944 126.235 121.223 0.114 0.000 2.276 311 L HA 0.696 4.888 4.340 -0.247 0.000 0.286 311 L C -0.719 176.205 176.870 0.090 0.000 1.024 311 L CA -0.300 54.555 54.840 0.025 0.000 0.826 311 L CB -0.105 41.894 42.059 -0.101 0.000 1.211 311 L HN 0.552 nan 8.230 nan 0.000 0.422 312 c N 3.245 121.916 118.600 0.120 0.000 2.848 312 c HA 0.564 4.986 4.570 -0.247 0.000 0.317 312 c C 0.146 174.290 174.090 0.091 0.000 1.260 312 c CA -1.106 55.338 56.329 0.191 0.000 1.656 312 c CB 1.538 44.147 42.510 0.165 0.000 2.174 312 c HN 0.687 nan 8.230 nan 0.000 0.479 313 F N 1.011 121.072 119.950 0.185 0.000 2.375 313 F HA 0.484 4.863 4.527 -0.247 0.000 0.313 313 F C 1.069 176.897 175.800 0.047 0.000 1.176 313 F CA 0.562 58.602 58.000 0.068 0.000 1.142 313 F CB 0.986 39.968 39.000 -0.031 0.000 1.275 313 F HN 0.601 nan 8.300 nan 0.000 0.544 314 S N 0.000 115.846 115.700 0.244 0.000 2.498 314 S HA 0.000 4.322 4.470 -0.247 0.000 0.327 314 S CA 0.000 58.279 58.200 0.131 0.000 1.107 314 S CB 0.000 63.253 63.200 0.089 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517