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 1hxp_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQFNPVDHPH RRYNPLTGQW ILVSPHRXXX XXXXXXXXXX XXXLPAHDPD DATA SEQUENCE CFLCAGNVRV TGDKNPDYTG TYVFTNDFAA LMSDTPDAPE SHDPLMRCQS DATA SEQUENCE ARGTSRVICF SPDHSKTLPE LSVAALTEIV KTWQEQTAEL GKTYPWVQVF DATA SEQUENCE ENKGAAMGCS NPHPHGQIWA NSFLPNEAER EDRLQKEYFA EQKSPMLVDY DATA SEQUENCE VQRELADGSR TVVETEHWLA VVPYWAAWPF ETLLLPKAHV LRITDLTDAQ DATA SEQUENCE RSDLALALKK LTSRYDNLFQ CSFPYSMGWH GAPFNGEENQ HWQLHAHFYP DATA SEQUENCE PLLRSATVRK FMVGYEMLAE TQRDLTAEQA AERLRAVSDI HFRES 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.763 174.700 0.105 0.000 1.109 2 T CA 0.000 62.145 62.100 0.076 0.000 1.349 2 T CB 0.000 68.895 68.868 0.045 0.000 0.612 3 Q N 1.199 121.079 119.800 0.133 0.000 2.230 3 Q HA 0.821 5.161 4.340 0.000 0.000 0.253 3 Q C -0.123 176.034 176.000 0.262 0.000 0.919 3 Q CA -1.017 54.877 55.803 0.152 0.000 0.908 3 Q CB 1.068 29.855 28.738 0.083 0.000 1.245 3 Q HN 1.392 nan 8.270 nan 0.000 0.437 4 F N 2.974 123.017 119.950 0.156 0.000 2.590 4 F HA 0.270 4.797 4.527 0.000 0.000 0.389 4 F C 0.147 176.024 175.800 0.129 0.000 1.049 4 F CA 0.073 58.228 58.000 0.260 0.000 1.199 4 F CB 0.491 39.575 39.000 0.139 0.000 1.058 4 F HN 0.668 nan 8.300 nan 0.000 0.556 5 N N 8.349 126.559 118.700 -0.816 0.000 2.682 5 N HA 0.401 5.141 4.740 0.000 0.000 0.252 5 N C -2.294 172.586 175.510 -1.050 0.000 1.081 5 N CA -2.505 49.943 53.050 -1.003 0.000 0.844 5 N CB 1.333 39.402 38.487 -0.696 0.000 1.167 5 N HN 0.173 nan 8.380 nan 0.000 0.523 6 P HA -0.202 nan 4.420 nan 0.000 0.220 6 P C 0.933 178.056 177.300 -0.294 0.000 1.144 6 P CA 0.873 63.575 63.100 -0.663 0.000 0.808 6 P CB 0.451 31.864 31.700 -0.478 0.000 0.763 7 V N -0.989 118.736 119.914 -0.316 0.000 3.052 7 V HA -0.060 4.060 4.120 0.000 0.000 0.254 7 V C 1.563 177.572 176.094 -0.141 0.000 1.100 7 V CA 1.704 63.906 62.300 -0.162 0.000 1.112 7 V CB -0.444 31.291 31.823 -0.146 0.000 0.738 7 V HN 0.123 nan 8.190 nan 0.000 0.469 8 D N -2.219 118.013 120.400 -0.280 0.000 2.470 8 D HA 0.130 4.770 4.640 0.000 0.000 0.238 8 D C 0.609 176.942 176.300 0.055 0.000 1.054 8 D CA 0.171 54.064 54.000 -0.177 0.000 0.896 8 D CB 0.231 40.830 40.800 -0.335 0.000 1.118 8 D HN 0.499 nan 8.370 nan 0.000 0.497 9 H N 1.122 120.225 119.070 0.054 0.000 2.502 9 H HA 0.315 4.871 4.556 0.000 0.000 0.327 9 H C -2.191 173.346 175.328 0.349 0.000 1.099 9 H CA -1.994 54.171 56.048 0.196 0.000 1.323 9 H CB 1.245 31.185 29.762 0.296 0.000 1.450 9 H HN -0.158 nan 8.280 nan 0.000 0.502 10 P HA 0.008 nan 4.420 nan 0.000 0.272 10 P C -0.592 176.952 177.300 0.406 0.000 1.230 10 P CA 0.408 63.678 63.100 0.283 0.000 0.788 10 P CB 0.674 32.446 31.700 0.120 0.000 0.949 11 H N -0.766 118.400 119.070 0.160 0.000 2.887 11 H HA 0.484 5.040 4.556 0.000 0.000 0.290 11 H C -1.119 174.285 175.328 0.126 0.000 1.429 11 H CA -0.991 55.139 56.048 0.137 0.000 1.137 11 H CB 0.751 30.675 29.762 0.269 0.000 1.824 11 H HN 0.264 nan 8.280 nan 0.000 0.520 12 R N 0.649 121.244 120.500 0.158 0.000 2.637 12 R HA 0.620 4.960 4.340 0.000 0.000 0.291 12 R C -0.295 176.323 176.300 0.529 0.000 0.963 12 R CA -0.870 55.353 56.100 0.205 0.000 0.901 12 R CB 2.418 32.763 30.300 0.076 0.000 1.160 12 R HN 0.489 nan 8.270 nan 0.000 0.457 13 R N 1.571 122.382 120.500 0.519 0.000 2.637 13 R HA 0.248 4.588 4.340 0.000 0.000 0.291 13 R C -1.235 175.347 176.300 0.470 0.000 0.963 13 R CA -0.912 55.521 56.100 0.555 0.000 0.901 13 R CB 1.723 32.134 30.300 0.185 0.000 1.160 13 R HN 0.477 nan 8.270 nan 0.000 0.457 14 Y N 2.071 122.393 120.300 0.036 0.000 2.299 14 Y HA 0.175 4.725 4.550 0.000 0.000 0.326 14 Y C -0.242 175.496 175.900 -0.270 0.000 1.164 14 Y CA -0.667 57.089 58.100 -0.573 0.000 1.234 14 Y CB 0.975 38.837 38.460 -0.998 0.000 1.219 14 Y HN 0.454 nan 8.280 nan 0.000 0.497 15 N N 7.831 125.892 118.700 -1.066 0.000 2.546 15 N HA 0.259 4.999 4.740 0.000 0.000 0.238 15 N C -2.263 172.289 175.510 -1.597 0.000 0.984 15 N CA -2.447 49.871 53.050 -1.219 0.000 0.935 15 N CB 1.522 39.552 38.487 -0.762 0.000 1.122 15 N HN 0.411 nan 8.380 nan 0.000 0.510 16 P HA -0.058 nan 4.420 nan 0.000 0.226 16 P C 1.310 178.170 177.300 -0.733 0.000 1.153 16 P CA 0.681 63.196 63.100 -0.975 0.000 0.777 16 P CB 0.661 31.971 31.700 -0.650 0.000 0.794 17 L N -0.373 120.364 121.223 -0.811 0.000 2.270 17 L HA 0.012 4.352 4.340 0.000 0.000 0.210 17 L C 2.216 178.874 176.870 -0.354 0.000 1.104 17 L CA 1.875 56.428 54.840 -0.477 0.000 0.804 17 L CB -0.639 41.221 42.059 -0.331 0.000 0.937 17 L HN 0.131 nan 8.230 nan 0.000 0.450 18 T N -5.692 108.600 114.554 -0.435 0.000 3.003 18 T HA 0.232 4.583 4.350 0.000 0.000 0.261 18 T C 1.363 175.880 174.700 -0.304 0.000 1.003 18 T CA 0.446 62.367 62.100 -0.298 0.000 0.917 18 T CB 0.892 69.616 68.868 -0.240 0.000 1.084 18 T HN 0.285 nan 8.240 nan 0.000 0.522 19 G N 1.530 110.050 108.800 -0.466 0.000 2.168 19 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 19 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 19 G C -0.230 174.527 174.900 -0.240 0.000 0.997 19 G CA 0.332 45.243 45.100 -0.314 0.000 0.708 19 G HN 0.705 nan 8.290 nan 0.000 0.520 20 Q N -1.641 117.931 119.800 -0.380 0.000 2.297 20 Q HA 0.602 4.942 4.340 0.000 0.000 0.268 20 Q C -0.486 175.374 176.000 -0.235 0.000 1.045 20 Q CA -0.877 54.818 55.803 -0.181 0.000 0.861 20 Q CB 1.442 30.115 28.738 -0.107 0.000 1.344 20 Q HN 0.334 nan 8.270 nan 0.000 0.452 21 W N 0.959 122.295 121.300 0.060 0.000 2.448 21 W HA 0.496 5.156 4.660 0.000 0.000 0.339 21 W C -0.548 175.997 176.519 0.044 0.000 1.124 21 W CA -0.356 57.050 57.345 0.102 0.000 1.262 21 W CB 0.741 30.274 29.460 0.122 0.000 1.251 21 W HN 0.356 nan 8.180 nan 0.000 0.597 22 I N 2.657 123.417 120.570 0.316 0.000 2.509 22 I HA 0.274 4.444 4.170 0.000 0.000 0.293 22 I C -0.833 175.362 176.117 0.129 0.000 1.020 22 I CA -1.055 60.338 61.300 0.154 0.000 1.088 22 I CB 1.418 39.473 38.000 0.092 0.000 1.267 22 I HN 0.108 nan 8.210 nan 0.000 0.430 23 L N 7.627 128.890 121.223 0.066 0.000 2.276 23 L HA 0.672 5.012 4.340 0.000 0.000 0.286 23 L C -0.832 175.988 176.870 -0.083 0.000 1.061 23 L CA -0.089 54.754 54.840 0.005 0.000 0.807 23 L CB 1.079 43.167 42.059 0.049 0.000 1.177 23 L HN 0.363 nan 8.230 nan 0.000 0.429 24 V N 3.961 123.745 119.914 -0.216 0.000 2.448 24 V HA 0.547 4.667 4.120 0.000 0.000 0.295 24 V C -0.157 175.842 176.094 -0.159 0.000 1.025 24 V CA -0.486 61.664 62.300 -0.249 0.000 0.859 24 V CB 1.625 33.142 31.823 -0.511 0.000 0.988 24 V HN 0.825 nan 8.190 nan 0.000 0.431 25 S N 6.275 121.939 115.700 -0.061 0.000 2.542 25 S HA 0.352 4.822 4.470 0.000 0.000 0.245 25 S C -1.923 172.690 174.600 0.022 0.000 1.325 25 S CA -0.894 57.306 58.200 -0.000 0.000 1.176 25 S CB 1.578 64.766 63.200 -0.019 0.000 1.045 25 S HN 0.698 nan 8.310 nan 0.000 0.481 26 P HA -0.003 nan 4.420 nan 0.000 0.237 26 P C 1.212 178.538 177.300 0.044 0.000 1.178 26 P CA 0.818 63.953 63.100 0.058 0.000 0.766 26 P CB -0.108 31.647 31.700 0.092 0.000 0.876 27 H N -1.000 118.102 119.070 0.052 0.000 2.525 27 H HA 0.217 4.773 4.556 0.000 0.000 0.275 27 H C 1.557 176.903 175.328 0.029 0.000 0.984 27 H CA 0.093 56.168 56.048 0.044 0.000 1.264 27 H CB -0.248 29.551 29.762 0.062 0.000 1.432 27 H HN -0.013 nan 8.280 nan 0.000 0.549 46 P HA 0.413 nan 4.420 nan 0.000 0.280 46 P C 0.136 177.494 177.300 0.096 0.000 1.272 46 P CA -0.537 62.598 63.100 0.058 0.000 0.819 46 P CB 1.622 33.327 31.700 0.008 0.000 1.122 47 A N -0.099 122.766 122.820 0.075 0.000 1.970 47 A HA -0.049 4.271 4.320 0.000 0.000 0.216 47 A C 0.727 178.406 177.584 0.159 0.000 1.170 47 A CA 1.302 53.395 52.037 0.094 0.000 0.645 47 A CB -0.857 18.178 19.000 0.060 0.000 0.816 47 A HN 0.720 nan 8.150 nan 0.000 0.447 48 H N -0.723 118.336 119.070 -0.018 0.000 2.667 48 H HA 0.518 5.074 4.556 0.000 0.000 0.353 48 H C -1.893 173.329 175.328 -0.177 0.000 1.072 48 H CA -1.087 54.926 56.048 -0.058 0.000 1.214 48 H CB 1.346 31.074 29.762 -0.056 0.000 1.600 48 H HN 0.174 nan 8.280 nan 0.000 0.527 49 D N 5.092 125.116 120.400 -0.626 0.000 2.408 49 D HA 0.225 4.865 4.640 0.000 0.000 0.243 49 D C -2.051 173.999 176.300 -0.416 0.000 1.075 49 D CA -2.491 51.179 54.000 -0.550 0.000 0.832 49 D CB 2.450 42.716 40.800 -0.890 0.000 1.162 49 D HN 0.287 nan 8.370 nan 0.000 0.515 50 P HA -0.006 nan 4.420 nan 0.000 0.225 50 P C 0.194 177.401 177.300 -0.153 0.000 1.148 50 P CA 0.951 63.989 63.100 -0.104 0.000 0.779 50 P CB 0.470 32.133 31.700 -0.062 0.000 0.780 51 D N -2.595 117.666 120.400 -0.231 0.000 2.479 51 D HA 0.024 4.664 4.640 0.000 0.000 0.216 51 D C 0.219 176.228 176.300 -0.486 0.000 1.110 51 D CA -0.055 53.767 54.000 -0.296 0.000 0.841 51 D CB -0.152 40.499 40.800 -0.248 0.000 1.040 51 D HN 0.102 nan 8.370 nan 0.000 0.505 52 C N 1.803 120.875 119.300 -0.379 0.000 2.633 52 C HA -0.007 4.453 4.460 0.000 0.000 0.415 52 C C 1.675 176.513 174.990 -0.253 0.000 1.393 52 C CA -0.249 58.590 59.018 -0.299 0.000 1.700 52 C CB -1.450 26.230 27.740 -0.101 0.000 2.541 52 C HN 0.117 nan 8.230 nan 0.000 0.603 53 F N 4.060 124.012 119.950 0.002 0.000 2.699 53 F HA 0.074 4.601 4.527 0.000 0.000 0.298 53 F C 1.650 177.412 175.800 -0.065 0.000 1.154 53 F CA 0.849 58.833 58.000 -0.027 0.000 1.457 53 F CB -0.407 38.597 39.000 0.006 0.000 1.106 53 F HN 0.570 nan 8.300 nan 0.000 0.585 54 L N -2.247 119.004 121.223 0.048 0.000 2.693 54 L HA 0.161 4.501 4.340 0.000 0.000 0.235 54 L C 0.574 177.363 176.870 -0.135 0.000 1.127 54 L CA -0.201 54.578 54.840 -0.102 0.000 0.914 54 L CB -0.221 41.616 42.059 -0.371 0.000 1.193 54 L HN -0.070 nan 8.230 nan 0.000 0.502 55 C N 1.889 121.171 119.300 -0.031 0.000 2.652 55 C HA 0.493 4.954 4.460 0.000 0.000 0.412 55 C C 1.417 176.527 174.990 0.201 0.000 1.294 55 C CA -1.040 58.006 59.018 0.046 0.000 2.127 55 C CB 0.520 28.013 27.740 -0.413 0.000 2.691 55 C HN 0.497 nan 8.230 nan 0.000 0.615 56 A N 2.967 125.947 122.820 0.268 0.000 2.565 56 A HA 0.410 4.730 4.320 0.000 0.000 0.237 56 A C 1.474 179.139 177.584 0.134 0.000 1.053 56 A CA 0.820 52.876 52.037 0.031 0.000 0.755 56 A CB -0.547 18.222 19.000 -0.385 0.000 0.980 56 A HN 2.336 nan 8.150 nan 0.000 0.506 57 G N 1.928 110.737 108.800 0.016 0.000 2.186 57 G HA2 -0.274 3.686 3.960 0.000 0.000 0.266 57 G HA3 -0.274 3.686 3.960 0.000 0.000 0.266 57 G C 0.208 175.138 174.900 0.050 0.000 0.982 57 G CA 0.675 45.778 45.100 0.005 0.000 0.670 57 G HN 0.898 nan 8.290 nan 0.000 0.533 58 N N -0.841 117.906 118.700 0.078 0.000 2.482 58 N HA 0.629 5.369 4.740 0.000 0.000 0.279 58 N C 0.312 175.846 175.510 0.041 0.000 1.182 58 N CA -0.378 52.707 53.050 0.058 0.000 0.969 58 N CB 1.563 40.068 38.487 0.029 0.000 1.201 58 N HN 0.098 nan 8.380 nan 0.000 0.523 59 V N 0.936 120.887 119.914 0.062 0.000 2.716 59 V HA 0.457 4.577 4.120 0.000 0.000 0.304 59 V C 0.772 176.959 176.094 0.156 0.000 1.053 59 V CA -0.688 61.651 62.300 0.064 0.000 0.984 59 V CB 1.314 33.171 31.823 0.057 0.000 1.021 59 V HN 0.465 nan 8.190 nan 0.000 0.467 60 R N 1.507 122.035 120.500 0.047 0.000 2.607 60 R HA 0.464 4.804 4.340 0.000 0.000 0.261 60 R C 1.071 177.297 176.300 -0.124 0.000 1.051 60 R CA -0.785 55.301 56.100 -0.023 0.000 1.110 60 R CB 1.213 31.390 30.300 -0.205 0.000 1.158 60 R HN 0.448 nan 8.270 nan 0.000 0.543 61 V N 0.990 120.645 119.914 -0.433 0.000 2.252 61 V HA -0.340 3.780 4.120 0.000 0.000 0.255 61 V C 1.880 177.906 176.094 -0.113 0.000 1.071 61 V CA 2.609 64.721 62.300 -0.315 0.000 1.050 61 V CB -0.650 31.023 31.823 -0.251 0.000 0.654 61 V HN 0.913 nan 8.190 nan 0.000 0.448 62 T N -0.963 113.510 114.554 -0.136 0.000 3.139 62 T HA 0.132 4.482 4.350 0.000 0.000 0.267 62 T C 1.509 176.172 174.700 -0.062 0.000 1.164 62 T CA 1.098 63.141 62.100 -0.094 0.000 1.075 62 T CB -0.312 68.471 68.868 -0.142 0.000 0.904 62 T HN 0.998 nan 8.240 nan 0.000 0.540 63 G N 1.659 110.430 108.800 -0.049 0.000 2.205 63 G HA2 -0.239 3.721 3.960 0.000 0.000 0.261 63 G HA3 -0.239 3.721 3.960 0.000 0.000 0.261 63 G C -0.180 174.700 174.900 -0.034 0.000 0.980 63 G CA 0.012 45.099 45.100 -0.022 0.000 0.632 63 G HN 0.560 nan 8.290 nan 0.000 0.533 64 D N 0.732 121.094 120.400 -0.063 0.000 2.382 64 D HA 0.392 5.032 4.640 0.000 0.000 0.240 64 D C 0.558 176.820 176.300 -0.064 0.000 1.146 64 D CA 0.624 54.583 54.000 -0.068 0.000 0.897 64 D CB 1.197 41.936 40.800 -0.102 0.000 1.197 64 D HN 0.569 nan 8.370 nan 0.000 0.432 65 K N 1.556 121.925 120.400 -0.051 0.000 2.244 65 K HA 0.193 4.513 4.320 0.000 0.000 0.260 65 K C -0.520 176.038 176.600 -0.070 0.000 0.951 65 K CA -0.736 55.524 56.287 -0.045 0.000 0.826 65 K CB 0.963 33.446 32.500 -0.028 0.000 1.108 65 K HN 0.102 nan 8.250 nan 0.000 0.433 66 N N 4.993 123.644 118.700 -0.081 0.000 2.518 66 N HA 0.225 4.965 4.740 0.000 0.000 0.266 66 N C -2.355 173.061 175.510 -0.157 0.000 1.196 66 N CA -1.427 51.528 53.050 -0.158 0.000 0.947 66 N CB 0.708 39.144 38.487 -0.086 0.000 1.098 66 N HN 0.552 nan 8.380 nan 0.000 0.450 67 P HA 0.122 nan 4.420 nan 0.000 0.274 67 P C -0.661 176.575 177.300 -0.107 0.000 1.256 67 P CA -0.279 62.726 63.100 -0.158 0.000 0.795 67 P CB 0.672 32.266 31.700 -0.177 0.000 1.038 68 D N -0.023 120.322 120.400 -0.092 0.000 2.608 68 D HA 0.114 4.754 4.640 0.000 0.000 0.224 68 D C 0.071 176.299 176.300 -0.120 0.000 1.123 68 D CA -0.093 53.826 54.000 -0.136 0.000 1.030 68 D CB -1.142 39.590 40.800 -0.113 0.000 1.093 68 D HN 0.215 nan 8.370 nan 0.000 0.497 69 Y N -0.867 119.341 120.300 -0.154 0.000 2.426 69 Y HA 0.457 5.007 4.550 0.000 0.000 0.344 69 Y C 0.378 176.275 175.900 -0.006 0.000 1.256 69 Y CA -0.687 57.360 58.100 -0.089 0.000 1.451 69 Y CB 0.459 38.850 38.460 -0.114 0.000 1.342 69 Y HN -0.121 nan 8.280 nan 0.000 0.600 70 T N 2.108 116.781 114.554 0.198 0.000 2.908 70 T HA 0.574 4.924 4.350 0.000 0.000 0.290 70 T C 0.344 175.198 174.700 0.257 0.000 1.034 70 T CA 0.301 62.473 62.100 0.120 0.000 1.010 70 T CB 0.911 69.817 68.868 0.063 0.000 1.068 70 T HN 1.416 nan 8.240 nan 0.000 0.481 71 G N 2.507 111.431 108.800 0.205 0.000 2.566 71 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 71 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 71 G C 0.305 175.405 174.900 0.332 0.000 1.225 71 G CA 0.166 45.387 45.100 0.203 0.000 0.966 71 G HN 1.302 nan 8.290 nan 0.000 0.560 72 T N -2.124 112.559 114.554 0.214 0.000 2.828 72 T HA 0.524 4.874 4.350 0.000 0.000 0.290 72 T C -0.487 174.275 174.700 0.104 0.000 1.019 72 T CA 0.727 62.927 62.100 0.166 0.000 1.031 72 T CB 1.944 70.858 68.868 0.075 0.000 1.001 72 T HN 1.831 nan 8.240 nan 0.000 0.531 73 Y N 0.648 120.791 120.300 -0.261 0.000 2.396 73 Y HA 0.555 5.105 4.550 0.000 0.000 0.332 73 Y C -1.774 174.009 175.900 -0.195 0.000 1.034 73 Y CA -1.553 56.286 58.100 -0.435 0.000 1.057 73 Y CB 1.388 39.044 38.460 -1.339 0.000 1.220 73 Y HN 0.695 nan 8.280 nan 0.000 0.440 74 V N 8.036 127.586 119.914 -0.608 0.000 2.540 74 V HA 0.639 4.759 4.120 0.000 0.000 0.302 74 V C -0.908 174.830 176.094 -0.593 0.000 1.035 74 V CA -0.737 61.246 62.300 -0.527 0.000 0.873 74 V CB 1.326 32.994 31.823 -0.258 0.000 0.992 74 V HN 0.625 nan 8.190 nan 0.000 0.428 75 F N 0.595 120.183 119.950 -0.603 0.000 2.626 75 F HA 0.737 5.264 4.527 0.000 0.000 0.311 75 F C -0.164 175.474 175.800 -0.270 0.000 1.088 75 F CA -0.926 56.812 58.000 -0.437 0.000 0.949 75 F CB 1.217 39.947 39.000 -0.450 0.000 1.322 75 F HN 0.282 nan 8.300 nan 0.000 0.461 76 T N 2.347 116.874 114.554 -0.045 0.000 2.870 76 T HA 0.065 4.415 4.350 0.000 0.000 0.300 76 T C 0.040 174.676 174.700 -0.107 0.000 0.989 76 T CA -0.179 61.846 62.100 -0.126 0.000 1.139 76 T CB -0.034 68.789 68.868 -0.075 0.000 0.920 76 T HN 0.636 nan 8.240 nan 0.000 0.537 77 N N 2.795 121.354 118.700 -0.234 0.000 2.447 77 N HA -0.061 4.679 4.740 0.000 0.000 0.263 77 N C 0.715 176.098 175.510 -0.213 0.000 1.226 77 N CA -0.023 52.903 53.050 -0.206 0.000 0.906 77 N CB 0.680 39.057 38.487 -0.182 0.000 1.060 77 N HN 0.502 nan 8.380 nan 0.000 0.468 78 D N 2.714 122.906 120.400 -0.346 0.000 2.309 78 D HA -0.137 4.503 4.640 0.000 0.000 0.212 78 D C 0.074 175.867 176.300 -0.844 0.000 0.968 78 D CA 1.240 54.835 54.000 -0.675 0.000 0.882 78 D CB 0.076 40.347 40.800 -0.883 0.000 0.918 78 D HN 0.505 nan 8.370 nan 0.000 0.503 79 F N 0.326 120.261 119.950 -0.024 0.000 2.818 79 F HA 0.426 4.953 4.527 0.000 0.000 0.369 79 F C 0.500 176.264 175.800 -0.060 0.000 1.327 79 F CA -1.391 56.591 58.000 -0.031 0.000 1.211 79 F CB -0.250 38.745 39.000 -0.008 0.000 1.036 79 F HN -0.261 nan 8.300 nan 0.000 0.510 80 A N 0.537 123.333 122.820 -0.041 0.000 2.565 80 A HA 0.430 4.750 4.320 0.000 0.000 0.237 80 A C 1.465 178.968 177.584 -0.135 0.000 1.053 80 A CA 0.673 52.618 52.037 -0.153 0.000 0.755 80 A CB 0.300 19.174 19.000 -0.211 0.000 0.980 80 A HN 0.642 nan 8.150 nan 0.000 0.506 81 A N 2.699 125.369 122.820 -0.250 0.000 2.123 81 A HA 0.416 4.736 4.320 0.000 0.000 0.214 81 A C 0.675 178.165 177.584 -0.157 0.000 1.152 81 A CA 0.585 52.528 52.037 -0.157 0.000 0.728 81 A CB -0.140 18.773 19.000 -0.146 0.000 0.814 81 A HN 0.707 nan 8.150 nan 0.000 0.464 82 L N 0.265 121.337 121.223 -0.251 0.000 2.341 82 L HA 0.581 4.921 4.340 0.000 0.000 0.267 82 L C -0.645 176.151 176.870 -0.124 0.000 1.009 82 L CA -0.769 53.983 54.840 -0.147 0.000 0.819 82 L CB 1.952 43.910 42.059 -0.168 0.000 1.323 82 L HN 0.168 nan 8.230 nan 0.000 0.425 83 M N 0.177 119.748 119.600 -0.048 0.000 2.644 83 M HA 0.288 4.768 4.480 0.000 0.000 0.304 83 M C 0.701 177.017 176.300 0.027 0.000 1.215 83 M CA -0.591 54.694 55.300 -0.025 0.000 0.871 83 M CB 1.795 34.389 32.600 -0.011 0.000 1.740 83 M HN 0.626 nan 8.290 nan 0.000 0.464 84 S N -0.599 115.131 115.700 0.050 0.000 2.522 84 S HA -0.063 4.407 4.470 0.000 0.000 0.227 84 S C 0.515 175.167 174.600 0.086 0.000 0.986 84 S CA 1.015 59.286 58.200 0.120 0.000 0.929 84 S CB -0.508 62.765 63.200 0.121 0.000 0.769 84 S HN 0.748 nan 8.310 nan 0.000 0.529 85 D N 0.144 120.574 120.400 0.050 0.000 2.479 85 D HA 0.139 4.779 4.640 0.000 0.000 0.218 85 D C -0.225 176.095 176.300 0.033 0.000 1.177 85 D CA -0.281 53.741 54.000 0.036 0.000 0.830 85 D CB -0.760 40.052 40.800 0.020 0.000 1.014 85 D HN 0.068 nan 8.370 nan 0.000 0.503 86 T N 3.385 117.963 114.554 0.039 0.000 2.933 86 T HA 0.129 4.479 4.350 0.000 0.000 0.306 86 T C -2.139 172.580 174.700 0.031 0.000 1.045 86 T CA -0.547 61.572 62.100 0.032 0.000 1.143 86 T CB 0.610 69.501 68.868 0.038 0.000 1.003 86 T HN 0.148 nan 8.240 nan 0.000 0.540 87 P HA 0.198 nan 4.420 nan 0.000 0.270 87 P C -0.250 177.061 177.300 0.017 0.000 1.223 87 P CA -0.347 62.762 63.100 0.016 0.000 0.785 87 P CB 0.482 32.188 31.700 0.009 0.000 0.923 88 D N -0.512 119.897 120.400 0.016 0.000 2.357 88 D HA 0.375 5.015 4.640 0.000 0.000 0.242 88 D C 0.232 176.532 176.300 0.001 0.000 1.153 88 D CA 0.275 54.283 54.000 0.013 0.000 0.918 88 D CB 0.353 41.161 40.800 0.013 0.000 1.181 88 D HN 0.345 nan 8.370 nan 0.000 0.435 89 A N 1.607 124.422 122.820 -0.007 0.000 2.295 89 A HA 0.602 4.922 4.320 0.000 0.000 0.318 89 A C -2.244 175.324 177.584 -0.027 0.000 1.134 89 A CA -1.255 50.770 52.037 -0.020 0.000 0.827 89 A CB 0.149 19.131 19.000 -0.029 0.000 1.136 89 A HN 0.421 nan 8.150 nan 0.000 0.493 90 P HA 0.152 nan 4.420 nan 0.000 0.268 90 P C -0.186 177.071 177.300 -0.071 0.000 1.204 90 P CA -0.157 62.917 63.100 -0.043 0.000 0.768 90 P CB 0.424 32.101 31.700 -0.039 0.000 0.842 91 E N 1.810 121.959 120.200 -0.084 0.000 2.413 91 E HA 0.249 4.599 4.350 0.000 0.000 0.263 91 E C -0.630 175.833 176.600 -0.228 0.000 1.015 91 E CA 0.065 56.373 56.400 -0.155 0.000 0.916 91 E CB 0.295 29.910 29.700 -0.142 0.000 0.947 91 E HN 0.369 nan 8.360 nan 0.000 0.440 92 S N 2.943 118.434 115.700 -0.348 0.000 2.543 92 S HA 0.230 4.700 4.470 0.000 0.000 0.273 92 S C -0.910 173.455 174.600 -0.393 0.000 1.152 92 S CA -0.777 57.235 58.200 -0.313 0.000 0.910 92 S CB 1.018 64.136 63.200 -0.136 0.000 1.105 92 S HN 0.629 nan 8.310 nan 0.000 0.465 93 H N 1.941 121.009 119.070 -0.003 0.000 2.528 93 H HA 0.272 4.828 4.556 0.000 0.000 0.282 93 H C -0.279 175.046 175.328 -0.004 0.000 1.097 93 H CA -0.301 55.745 56.048 -0.003 0.000 1.121 93 H CB -0.117 29.645 29.762 -0.000 0.000 1.590 93 H HN 0.677 nan 8.280 nan 0.000 0.553 94 D N 2.936 123.370 120.400 0.056 0.000 2.493 94 D HA -0.029 4.611 4.640 0.000 0.000 0.240 94 D C -1.217 175.104 176.300 0.035 0.000 1.142 94 D CA -0.960 53.062 54.000 0.036 0.000 0.872 94 D CB 1.464 42.269 40.800 0.009 0.000 1.173 94 D HN 0.108 nan 8.370 nan 0.000 0.467 95 P HA 0.032 nan 4.420 nan 0.000 0.249 95 P C 0.662 177.968 177.300 0.011 0.000 1.229 95 P CA 0.566 63.679 63.100 0.021 0.000 0.788 95 P CB 0.390 32.100 31.700 0.017 0.000 1.072 96 L N -2.072 119.156 121.223 0.007 0.000 2.586 96 L HA 0.337 4.677 4.340 0.000 0.000 0.204 96 L C 1.122 177.990 176.870 -0.003 0.000 1.053 96 L CA 0.432 55.272 54.840 0.001 0.000 0.856 96 L CB 0.064 42.123 42.059 0.000 0.000 1.192 96 L HN -0.180 nan 8.230 nan 0.000 0.484 97 M N 0.973 120.571 119.600 -0.004 0.000 2.007 97 M HA 0.370 4.850 4.480 0.000 0.000 0.285 97 M C -0.802 175.490 176.300 -0.014 0.000 0.893 97 M CA 0.056 55.350 55.300 -0.010 0.000 0.925 97 M CB 2.186 34.780 32.600 -0.009 0.000 1.568 97 M HN 0.003 nan 8.290 nan 0.000 0.414 98 R N 2.299 122.788 120.500 -0.018 0.000 2.725 98 R HA 0.863 5.203 4.340 0.000 0.000 0.277 98 R C -1.429 174.850 176.300 -0.035 0.000 0.987 98 R CA -0.474 55.610 56.100 -0.026 0.000 0.901 98 R CB 2.025 32.315 30.300 -0.017 0.000 1.207 98 R HN 0.959 nan 8.270 nan 0.000 0.463 99 C N 0.477 119.750 119.300 -0.045 0.000 2.973 99 C HA 0.772 5.232 4.460 0.000 0.000 0.329 99 C C -0.831 174.121 174.990 -0.063 0.000 1.327 99 C CA -0.668 58.318 59.018 -0.053 0.000 1.632 99 C CB 1.784 29.496 27.740 -0.046 0.000 2.098 99 C HN 0.927 nan 8.230 nan 0.000 0.469 100 Q N 0.487 120.240 119.800 -0.079 0.000 2.462 100 Q HA 0.549 4.889 4.340 0.000 0.000 0.285 100 Q C -0.805 175.142 176.000 -0.088 0.000 1.035 100 Q CA -0.214 55.541 55.803 -0.080 0.000 0.799 100 Q CB 2.683 31.360 28.738 -0.101 0.000 1.452 100 Q HN 0.977 nan 8.270 nan 0.000 0.404 101 S N 0.346 116.014 115.700 -0.054 0.000 2.593 101 S HA 0.684 5.154 4.470 0.000 0.000 0.269 101 S C -0.531 174.041 174.600 -0.047 0.000 1.334 101 S CA -0.311 57.872 58.200 -0.027 0.000 1.015 101 S CB 1.211 64.422 63.200 0.019 0.000 0.912 101 S HN 0.626 nan 8.310 nan 0.000 0.541 102 A N 1.730 124.557 122.820 0.011 0.000 2.476 102 A HA 0.668 4.988 4.320 0.000 0.000 0.280 102 A C -0.371 177.330 177.584 0.194 0.000 1.081 102 A CA -0.806 51.288 52.037 0.095 0.000 0.753 102 A CB 1.005 19.993 19.000 -0.019 0.000 1.248 102 A HN 0.746 nan 8.150 nan 0.000 0.424 103 R N 0.634 121.309 120.500 0.292 0.000 2.888 103 R HA 0.879 5.219 4.340 0.000 0.000 0.266 103 R C 0.295 176.695 176.300 0.168 0.000 1.020 103 R CA 0.056 56.283 56.100 0.212 0.000 0.963 103 R CB 2.485 32.925 30.300 0.234 0.000 1.197 103 R HN 1.463 nan 8.270 nan 0.000 0.481 104 G N -0.438 108.376 108.800 0.023 0.000 2.351 104 G HA2 0.254 4.214 3.960 0.000 0.000 0.279 104 G HA3 0.254 4.214 3.960 0.000 0.000 0.279 104 G C -1.418 173.292 174.900 -0.317 0.000 1.297 104 G CA -0.158 44.715 45.100 -0.379 0.000 0.886 104 G HN 0.582 nan 8.290 nan 0.000 0.493 105 T N -1.393 112.894 114.554 -0.445 0.000 2.739 105 T HA 0.735 5.085 4.350 0.000 0.000 0.303 105 T C -1.409 173.043 174.700 -0.413 0.000 1.389 105 T CA 0.346 62.246 62.100 -0.333 0.000 1.001 105 T CB 1.514 70.261 68.868 -0.201 0.000 1.436 105 T HN 1.291 nan 8.240 nan 0.000 0.500 106 S N 0.919 116.379 115.700 -0.399 0.000 2.548 106 S HA 0.725 5.196 4.470 0.000 0.000 0.276 106 S C -1.096 173.345 174.600 -0.265 0.000 1.129 106 S CA -0.871 57.068 58.200 -0.435 0.000 0.931 106 S CB 1.677 64.433 63.200 -0.740 0.000 1.068 106 S HN 0.666 nan 8.310 nan 0.000 0.480 107 R N 0.860 121.244 120.500 -0.193 0.000 2.795 107 R HA 0.750 5.090 4.340 0.000 0.000 0.275 107 R C -1.415 174.675 176.300 -0.351 0.000 0.981 107 R CA -0.903 55.020 56.100 -0.294 0.000 0.917 107 R CB 1.781 31.938 30.300 -0.238 0.000 1.202 107 R HN 0.388 nan 8.270 nan 0.000 0.469 108 V N 2.811 122.326 119.914 -0.665 0.000 2.483 108 V HA 0.455 4.575 4.120 0.000 0.000 0.295 108 V C -0.227 175.516 176.094 -0.586 0.000 1.035 108 V CA -0.731 61.167 62.300 -0.670 0.000 0.896 108 V CB 1.774 32.917 31.823 -1.133 0.000 0.986 108 V HN 0.628 nan 8.190 nan 0.000 0.447 109 I N 4.361 124.736 120.570 -0.325 0.000 2.382 109 I HA 0.439 4.609 4.170 0.000 0.000 0.285 109 I C -0.262 175.727 176.117 -0.212 0.000 1.007 109 I CA -0.088 61.084 61.300 -0.213 0.000 1.142 109 I CB 0.546 38.536 38.000 -0.017 0.000 1.289 109 I HN 0.626 nan 8.210 nan 0.000 0.453 110 C N 7.488 126.703 119.300 -0.141 0.000 2.576 110 C HA 0.189 4.649 4.460 0.000 0.000 0.401 110 C C 1.472 176.541 174.990 0.132 0.000 1.314 110 C CA -0.400 58.609 59.018 -0.015 0.000 1.855 110 C CB -0.275 27.482 27.740 0.028 0.000 2.537 110 C HN 0.792 nan 8.230 nan 0.000 0.578 111 F N 1.998 122.093 119.950 0.243 0.000 2.206 111 F HA 0.040 4.567 4.527 0.000 0.000 0.298 111 F C 1.663 177.573 175.800 0.183 0.000 1.090 111 F CA 1.206 59.299 58.000 0.155 0.000 1.323 111 F CB -0.555 38.517 39.000 0.119 0.000 1.028 111 F HN 0.704 nan 8.300 nan 0.000 0.492 112 S N -1.684 114.305 115.700 0.481 0.000 2.615 112 S HA 0.348 4.818 4.470 0.000 0.000 0.268 112 S C -2.608 172.310 174.600 0.529 0.000 1.146 112 S CA -0.886 57.564 58.200 0.415 0.000 0.818 112 S CB 1.486 64.827 63.200 0.235 0.000 1.111 112 S HN -0.208 nan 8.310 nan 0.000 0.465 113 P HA 0.108 nan 4.420 nan 0.000 0.233 113 P C -0.182 177.238 177.300 0.200 0.000 1.167 113 P CA 0.537 63.731 63.100 0.157 0.000 0.770 113 P CB -0.339 31.220 31.700 -0.236 0.000 0.837 114 D N 0.081 120.551 120.400 0.116 0.000 2.342 114 D HA -0.057 4.583 4.640 0.000 0.000 0.260 114 D C 1.043 177.253 176.300 -0.149 0.000 1.278 114 D CA 0.003 54.021 54.000 0.030 0.000 0.910 114 D CB 0.192 41.001 40.800 0.014 0.000 1.079 114 D HN 0.112 nan 8.370 nan 0.000 0.496 115 H N 2.087 121.000 119.070 -0.263 0.000 2.489 115 H HA -0.125 4.431 4.556 0.000 0.000 0.293 115 H C 1.590 176.747 175.328 -0.285 0.000 1.066 115 H CA 2.097 57.850 56.048 -0.493 0.000 1.305 115 H CB 0.561 30.227 29.762 -0.161 0.000 1.386 115 H HN 0.301 nan 8.280 nan 0.000 0.551 116 S N -1.482 114.150 115.700 -0.113 0.000 2.539 116 S HA 0.191 4.661 4.470 0.000 0.000 0.221 116 S C 0.413 174.959 174.600 -0.089 0.000 0.987 116 S CA -0.656 57.488 58.200 -0.094 0.000 0.929 116 S CB 0.352 63.557 63.200 0.010 0.000 0.832 116 S HN 0.148 nan 8.310 nan 0.000 0.492 117 K N 3.776 124.123 120.400 -0.089 0.000 2.268 117 K HA 0.272 4.592 4.320 0.000 0.000 0.276 117 K C 0.144 176.721 176.600 -0.038 0.000 1.080 117 K CA -0.160 56.083 56.287 -0.072 0.000 0.910 117 K CB 1.127 33.593 32.500 -0.057 0.000 1.163 117 K HN 0.519 nan 8.250 nan 0.000 0.465 118 T N -0.477 114.050 114.554 -0.046 0.000 2.788 118 T HA 0.158 4.508 4.350 0.000 0.000 0.287 118 T C 1.775 176.478 174.700 0.005 0.000 1.007 118 T CA -0.749 61.365 62.100 0.022 0.000 1.005 118 T CB 0.587 69.471 68.868 0.028 0.000 1.012 118 T HN 0.412 nan 8.240 nan 0.000 0.530 119 L N 1.017 122.273 121.223 0.055 0.000 2.010 119 L HA -0.094 4.246 4.340 0.000 0.000 0.219 119 L C -0.076 176.775 176.870 -0.031 0.000 1.077 119 L CA 1.949 56.787 54.840 -0.004 0.000 0.773 119 L CB -1.886 40.205 42.059 0.053 0.000 0.892 119 L HN 0.645 nan 8.230 nan 0.000 0.436 120 P HA -0.149 nan 4.420 nan 0.000 0.223 120 P C 0.846 178.041 177.300 -0.175 0.000 1.151 120 P CA 1.327 64.399 63.100 -0.046 0.000 0.787 120 P CB -0.019 31.730 31.700 0.081 0.000 0.788 121 E N -0.772 119.267 120.200 -0.268 0.000 2.489 121 E HA 0.130 4.480 4.350 0.000 0.000 0.193 121 E C 0.667 177.176 176.600 -0.153 0.000 1.057 121 E CA -0.172 56.052 56.400 -0.293 0.000 0.866 121 E CB -0.045 29.436 29.700 -0.365 0.000 0.916 121 E HN 0.311 nan 8.360 nan 0.000 0.500 122 L N 1.225 122.383 121.223 -0.109 0.000 2.399 122 L HA 0.207 4.547 4.340 0.000 0.000 0.265 122 L C 0.754 177.581 176.870 -0.072 0.000 1.089 122 L CA -0.813 53.981 54.840 -0.076 0.000 0.802 122 L CB 1.228 43.247 42.059 -0.066 0.000 1.180 122 L HN 0.005 nan 8.230 nan 0.000 0.454 123 S N 0.140 115.806 115.700 -0.057 0.000 2.593 123 S HA 0.135 4.605 4.470 0.000 0.000 0.269 123 S C 1.020 175.586 174.600 -0.056 0.000 1.334 123 S CA -0.860 57.310 58.200 -0.050 0.000 1.015 123 S CB 1.364 64.541 63.200 -0.038 0.000 0.912 123 S HN 0.338 nan 8.310 nan 0.000 0.541 124 V N 2.048 121.932 119.914 -0.049 0.000 2.490 124 V HA -0.155 3.965 4.120 0.000 0.000 0.250 124 V C 2.864 178.925 176.094 -0.055 0.000 1.061 124 V CA 2.219 64.487 62.300 -0.053 0.000 1.064 124 V CB -1.789 30.012 31.823 -0.036 0.000 0.670 124 V HN 1.003 nan 8.190 nan 0.000 0.461 125 A N 0.009 122.803 122.820 -0.044 0.000 1.898 125 A HA -0.058 4.262 4.320 0.000 0.000 0.216 125 A C 2.431 179.983 177.584 -0.053 0.000 1.181 125 A CA 1.875 53.887 52.037 -0.041 0.000 0.620 125 A CB -0.690 18.293 19.000 -0.027 0.000 0.819 125 A HN 0.550 nan 8.150 nan 0.000 0.442 126 A N -0.333 122.455 122.820 -0.053 0.000 1.930 126 A HA 0.010 4.330 4.320 0.000 0.000 0.217 126 A C 2.125 179.645 177.584 -0.108 0.000 1.175 126 A CA 1.415 53.419 52.037 -0.055 0.000 0.627 126 A CB -0.557 18.423 19.000 -0.033 0.000 0.815 126 A HN 0.460 nan 8.150 nan 0.000 0.443 127 L N -0.728 120.415 121.223 -0.132 0.000 2.141 127 L HA -0.118 4.222 4.340 0.000 0.000 0.209 127 L C 2.624 179.357 176.870 -0.229 0.000 1.094 127 L CA 1.527 56.242 54.840 -0.208 0.000 0.763 127 L CB -0.655 41.301 42.059 -0.170 0.000 0.908 127 L HN 0.318 nan 8.230 nan 0.000 0.437 128 T N -1.208 113.255 114.554 -0.152 0.000 2.867 128 T HA -0.123 4.227 4.350 0.000 0.000 0.268 128 T C 1.765 176.370 174.700 -0.159 0.000 1.057 128 T CA 0.897 62.915 62.100 -0.137 0.000 1.136 128 T CB -0.069 68.753 68.868 -0.077 0.000 0.874 128 T HN 0.220 nan 8.240 nan 0.000 0.466 129 E N 0.931 121.046 120.200 -0.141 0.000 2.150 129 E HA 0.032 4.382 4.350 0.000 0.000 0.193 129 E C 2.160 178.632 176.600 -0.215 0.000 0.985 129 E CA 0.590 56.916 56.400 -0.124 0.000 0.814 129 E CB -0.331 29.329 29.700 -0.066 0.000 0.752 129 E HN 0.526 nan 8.360 nan 0.000 0.466 130 I N 0.257 120.628 120.570 -0.333 0.000 2.252 130 I HA -0.228 3.942 4.170 0.000 0.000 0.245 130 I C 2.290 177.875 176.117 -0.886 0.000 1.102 130 I CA 0.629 61.571 61.300 -0.597 0.000 1.385 130 I CB -0.181 37.356 38.000 -0.772 0.000 1.064 130 I HN -0.069 nan 8.210 nan 0.000 0.414 131 V N 0.791 120.290 119.914 -0.692 0.000 2.407 131 V HA -0.286 3.834 4.120 0.000 0.000 0.248 131 V C 2.426 178.402 176.094 -0.197 0.000 1.055 131 V CA 1.759 63.791 62.300 -0.447 0.000 1.049 131 V CB -0.705 30.993 31.823 -0.208 0.000 0.662 131 V HN 0.376 nan 8.190 nan 0.000 0.455 132 K N -0.317 119.978 120.400 -0.176 0.000 2.057 132 K HA -0.153 4.167 4.320 0.000 0.000 0.207 132 K C 2.273 178.833 176.600 -0.068 0.000 1.049 132 K CA 1.837 58.071 56.287 -0.089 0.000 0.931 132 K CB -0.402 32.053 32.500 -0.075 0.000 0.714 132 K HN 0.464 nan 8.250 nan 0.000 0.440 133 T N 0.248 114.733 114.554 -0.115 0.000 2.746 133 T HA -0.152 4.198 4.350 0.000 0.000 0.267 133 T C 1.344 176.077 174.700 0.055 0.000 1.039 133 T CA 1.045 63.111 62.100 -0.056 0.000 1.142 133 T CB -0.149 68.670 68.868 -0.081 0.000 0.866 133 T HN 0.313 nan 8.240 nan 0.000 0.444 134 W N 2.039 123.303 121.300 -0.059 0.000 2.338 134 W HA -0.038 4.622 4.660 0.000 0.000 0.304 134 W C 2.416 178.859 176.519 -0.127 0.000 1.212 134 W CA 0.396 57.681 57.345 -0.099 0.000 1.264 134 W CB -1.169 28.193 29.460 -0.163 0.000 1.142 134 W HN 0.444 nan 8.180 nan 0.000 0.512 135 Q N -0.226 119.643 119.800 0.116 0.000 2.046 135 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 135 Q C 2.071 178.078 176.000 0.011 0.000 0.975 135 Q CA 1.637 57.455 55.803 0.026 0.000 0.836 135 Q CB -0.388 28.349 28.738 -0.001 0.000 0.896 135 Q HN 0.344 nan 8.270 nan 0.000 0.428 136 E N 0.052 120.257 120.200 0.009 0.000 2.051 136 E HA -0.199 4.151 4.350 0.000 0.000 0.192 136 E C 2.218 178.808 176.600 -0.017 0.000 0.991 136 E CA 0.892 57.287 56.400 -0.009 0.000 0.799 136 E CB 0.166 29.860 29.700 -0.010 0.000 0.748 136 E HN 0.241 nan 8.360 nan 0.000 0.449 137 Q N -0.175 119.627 119.800 0.002 0.000 2.124 137 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 137 Q C 2.288 178.259 176.000 -0.048 0.000 0.977 137 Q CA 1.494 57.287 55.803 -0.016 0.000 0.850 137 Q CB -0.443 28.307 28.738 0.020 0.000 0.901 137 Q HN 0.301 nan 8.270 nan 0.000 0.429 138 T N 1.283 115.814 114.554 -0.038 0.000 2.777 138 T HA -0.083 4.267 4.350 0.000 0.000 0.266 138 T C 1.895 176.510 174.700 -0.142 0.000 1.040 138 T CA 1.396 63.454 62.100 -0.069 0.000 1.141 138 T CB -0.250 68.603 68.868 -0.024 0.000 0.868 138 T HN 0.402 nan 8.240 nan 0.000 0.444 139 A N 1.472 124.243 122.820 -0.082 0.000 1.877 139 A HA -0.165 4.156 4.320 0.000 0.000 0.216 139 A C 2.245 179.703 177.584 -0.209 0.000 1.186 139 A CA 1.966 53.932 52.037 -0.118 0.000 0.620 139 A CB -0.666 18.308 19.000 -0.042 0.000 0.822 139 A HN 0.625 nan 8.150 nan 0.000 0.443 140 E N -0.051 120.063 120.200 -0.143 0.000 2.017 140 E HA -0.191 4.159 4.350 0.000 0.000 0.193 140 E C 1.969 178.472 176.600 -0.162 0.000 0.997 140 E CA 1.455 57.778 56.400 -0.128 0.000 0.804 140 E CB -0.273 29.380 29.700 -0.078 0.000 0.757 140 E HN 0.598 nan 8.360 nan 0.000 0.448 141 L N 0.216 121.350 121.223 -0.148 0.000 2.131 141 L HA -0.066 4.274 4.340 0.000 0.000 0.210 141 L C 2.582 179.324 176.870 -0.213 0.000 1.092 141 L CA 0.992 55.784 54.840 -0.080 0.000 0.759 141 L CB -0.480 41.561 42.059 -0.030 0.000 0.903 141 L HN 0.295 nan 8.230 nan 0.000 0.435 142 G N -0.321 108.119 108.800 -0.600 0.000 2.559 142 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 142 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 142 G C 1.649 176.070 174.900 -0.799 0.000 1.126 142 G CA 0.230 44.573 45.100 -1.262 0.000 0.778 142 G HN 0.315 nan 8.290 nan 0.000 0.543 143 K N -0.430 119.695 120.400 -0.458 0.000 2.217 143 K HA 0.019 4.339 4.320 0.000 0.000 0.202 143 K C 2.351 178.807 176.600 -0.241 0.000 1.051 143 K CA 1.377 57.501 56.287 -0.272 0.000 0.952 143 K CB 0.150 32.536 32.500 -0.190 0.000 0.736 143 K HN 0.211 nan 8.250 nan 0.000 0.453 144 T N -0.915 113.454 114.554 -0.309 0.000 3.042 144 T HA 0.088 4.438 4.350 0.000 0.000 0.245 144 T C -0.250 174.099 174.700 -0.584 0.000 1.029 144 T CA 0.443 62.258 62.100 -0.476 0.000 1.120 144 T CB 0.108 68.550 68.868 -0.709 0.000 0.917 144 T HN -0.058 nan 8.240 nan 0.000 0.467 145 Y N 1.472 121.708 120.300 -0.106 0.000 2.360 145 Y HA 0.356 4.906 4.550 0.000 0.000 0.337 145 Y C -1.759 174.148 175.900 0.012 0.000 1.039 145 Y CA -2.843 55.231 58.100 -0.044 0.000 1.109 145 Y CB 1.219 39.647 38.460 -0.055 0.000 1.201 145 Y HN -0.101 nan 8.280 nan 0.000 0.458 146 P HA -0.154 nan 4.420 nan 0.000 0.221 146 P C -0.017 177.513 177.300 0.383 0.000 1.150 146 P CA 1.403 64.681 63.100 0.297 0.000 0.800 146 P CB 0.736 32.584 31.700 0.248 0.000 0.787 147 W N 0.818 122.171 121.300 0.088 0.000 2.600 147 W HA 0.445 5.106 4.660 0.000 0.000 0.325 147 W C -1.817 174.719 176.519 0.030 0.000 1.034 147 W CA -0.582 56.780 57.345 0.028 0.000 1.226 147 W CB 2.185 31.597 29.460 -0.080 0.000 1.379 147 W HN -0.477 nan 8.180 nan 0.000 0.466 148 V N 5.721 125.220 119.914 -0.692 0.000 2.444 148 V HA 0.152 4.272 4.120 0.000 0.000 0.294 148 V C -0.485 175.235 176.094 -0.624 0.000 1.022 148 V CA -0.571 61.466 62.300 -0.439 0.000 0.850 148 V CB 1.620 33.300 31.823 -0.239 0.000 0.992 148 V HN 0.452 nan 8.190 nan 0.000 0.426 149 Q N 3.952 123.650 119.800 -0.170 0.000 2.381 149 Q HA 0.538 4.878 4.340 0.000 0.000 0.263 149 Q C -1.149 174.938 176.000 0.146 0.000 1.030 149 Q CA -0.186 55.663 55.803 0.077 0.000 0.772 149 Q CB 1.732 30.683 28.738 0.355 0.000 1.232 149 Q HN 0.579 nan 8.270 nan 0.000 0.476 150 V N 6.462 126.398 119.914 0.037 0.000 2.439 150 V HA 0.687 4.807 4.120 0.000 0.000 0.282 150 V C -0.322 175.802 176.094 0.050 0.000 1.039 150 V CA -0.281 61.981 62.300 -0.063 0.000 0.913 150 V CB 0.255 31.898 31.823 -0.301 0.000 0.983 150 V HN 0.713 nan 8.190 nan 0.000 0.460 151 F N 1.619 121.506 119.950 -0.106 0.000 2.745 151 F HA 0.827 5.354 4.527 0.000 0.000 0.316 151 F C -0.850 174.934 175.800 -0.027 0.000 1.155 151 F CA -1.142 56.785 58.000 -0.122 0.000 0.937 151 F CB 1.919 40.830 39.000 -0.147 0.000 1.361 151 F HN 0.458 nan 8.300 nan 0.000 0.472 152 E N 1.289 121.601 120.200 0.187 0.000 2.304 152 E HA 0.367 4.717 4.350 0.000 0.000 0.277 152 E C -2.018 174.684 176.600 0.171 0.000 0.898 152 E CA -0.865 55.616 56.400 0.134 0.000 0.764 152 E CB 1.629 31.504 29.700 0.292 0.000 1.216 152 E HN 0.694 nan 8.360 nan 0.000 0.419 153 N N 3.589 122.322 118.700 0.055 0.000 2.407 153 N HA 0.282 5.022 4.740 0.000 0.000 0.277 153 N C -1.358 174.064 175.510 -0.146 0.000 0.995 153 N CA -0.439 52.612 53.050 0.001 0.000 0.903 153 N CB 1.834 40.349 38.487 0.048 0.000 1.218 153 N HN 0.400 nan 8.380 nan 0.000 0.487 154 K N 1.388 121.635 120.400 -0.254 0.000 2.324 154 K HA 0.673 4.993 4.320 0.000 0.000 0.253 154 K C -0.282 176.167 176.600 -0.251 0.000 0.932 154 K CA -0.417 55.682 56.287 -0.313 0.000 0.799 154 K CB 1.272 33.406 32.500 -0.609 0.000 1.154 154 K HN 0.619 nan 8.250 nan 0.000 0.425 155 G N 1.527 110.235 108.800 -0.154 0.000 2.690 155 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 155 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 155 G C 0.400 175.258 174.900 -0.070 0.000 1.277 155 G CA -0.295 44.740 45.100 -0.109 0.000 0.799 155 G HN 0.755 nan 8.290 nan 0.000 0.613 156 A N 0.588 123.383 122.820 -0.042 0.000 1.972 156 A HA 0.331 4.651 4.320 0.000 0.000 0.219 156 A C 2.880 180.441 177.584 -0.037 0.000 1.169 156 A CA 2.896 54.921 52.037 -0.020 0.000 0.635 156 A CB -0.666 18.332 19.000 -0.004 0.000 0.810 156 A HN 2.517 nan 8.150 nan 0.000 0.446 157 A N -1.237 121.540 122.820 -0.072 0.000 2.070 157 A HA -0.041 4.280 4.320 0.000 0.000 0.220 157 A C 1.775 179.300 177.584 -0.098 0.000 1.159 157 A CA 1.677 53.657 52.037 -0.094 0.000 0.656 157 A CB -0.325 18.587 19.000 -0.148 0.000 0.800 157 A HN 0.417 nan 8.150 nan 0.000 0.453 158 M N -1.759 117.783 119.600 -0.097 0.000 2.371 158 M HA 0.237 4.717 4.480 0.000 0.000 0.246 158 M C 1.264 177.544 176.300 -0.034 0.000 1.103 158 M CA 0.500 55.748 55.300 -0.086 0.000 1.010 158 M CB -0.578 31.955 32.600 -0.111 0.000 1.457 158 M HN 0.762 nan 8.290 nan 0.000 0.486 159 G N 0.783 109.573 108.800 -0.016 0.000 2.132 159 G HA2 -0.203 3.757 3.960 0.000 0.000 0.234 159 G HA3 -0.203 3.757 3.960 0.000 0.000 0.234 159 G C -0.034 174.888 174.900 0.036 0.000 0.989 159 G CA -0.226 44.883 45.100 0.016 0.000 0.676 159 G HN 0.482 nan 8.290 nan 0.000 0.522 160 C N 2.207 121.523 119.300 0.026 0.000 2.349 160 C HA 0.583 5.043 4.460 0.000 0.000 0.348 160 C C 2.110 177.140 174.990 0.067 0.000 1.223 160 C CA 0.223 59.275 59.018 0.057 0.000 1.746 160 C CB 0.204 27.963 27.740 0.030 0.000 2.360 160 C HN 0.791 nan 8.230 nan 0.000 0.533 161 S N 2.215 117.972 115.700 0.096 0.000 2.406 161 S HA -0.059 4.411 4.470 0.000 0.000 0.224 161 S C 0.619 175.285 174.600 0.110 0.000 1.030 161 S CA 0.600 58.856 58.200 0.093 0.000 0.958 161 S CB -0.207 63.052 63.200 0.099 0.000 0.811 161 S HN 0.754 nan 8.310 nan 0.000 0.489 162 N N 3.138 121.927 118.700 0.149 0.000 2.426 162 N HA 0.354 5.094 4.740 0.000 0.000 0.257 162 N C -2.172 173.431 175.510 0.155 0.000 1.002 162 N CA -2.123 51.028 53.050 0.168 0.000 0.942 162 N CB 1.662 40.266 38.487 0.196 0.000 1.112 162 N HN 0.135 nan 8.380 nan 0.000 0.499 163 P HA 0.015 nan 4.420 nan 0.000 0.253 163 P C -0.343 176.893 177.300 -0.107 0.000 1.260 163 P CA 0.021 63.113 63.100 -0.014 0.000 0.800 163 P CB -0.190 31.483 31.700 -0.045 0.000 1.162 164 H N 2.690 121.659 119.070 -0.168 0.000 2.975 164 H HA 0.160 4.716 4.556 0.000 0.000 0.303 164 H C -1.975 173.419 175.328 0.109 0.000 1.023 164 H CA -1.451 54.483 56.048 -0.190 0.000 1.473 164 H CB 0.296 30.055 29.762 -0.005 0.000 1.498 164 H HN -0.015 nan 8.280 nan 0.000 0.549 165 P HA 0.030 nan 4.420 nan 0.000 0.262 165 P C -1.059 176.308 177.300 0.113 0.000 1.199 165 P CA 0.716 63.938 63.100 0.202 0.000 0.763 165 P CB 0.252 32.100 31.700 0.246 0.000 0.790 166 H N 1.151 119.971 119.070 -0.416 0.000 2.967 166 H HA 0.714 5.270 4.556 0.000 0.000 0.318 166 H C -1.116 173.729 175.328 -0.805 0.000 1.375 166 H CA -1.047 54.453 56.048 -0.914 0.000 1.132 166 H CB 0.910 30.462 29.762 -0.349 0.000 1.848 166 H HN 0.493 nan 8.280 nan 0.000 0.524 167 G N -0.319 108.057 108.800 -0.707 0.000 3.105 167 G HA2 0.537 4.497 3.960 0.000 0.000 0.277 167 G HA3 0.537 4.497 3.960 0.000 0.000 0.277 167 G C -1.402 173.329 174.900 -0.282 0.000 1.375 167 G CA -0.783 44.128 45.100 -0.316 0.000 0.962 167 G HN 0.583 nan 8.290 nan 0.000 0.541 168 Q N -1.404 118.092 119.800 -0.507 0.000 2.495 168 Q HA 0.627 4.967 4.340 0.000 0.000 0.287 168 Q C -1.587 174.154 176.000 -0.431 0.000 1.078 168 Q CA -0.666 54.839 55.803 -0.497 0.000 0.793 168 Q CB 3.114 31.419 28.738 -0.722 0.000 1.459 168 Q HN 0.410 nan 8.270 nan 0.000 0.422 169 I N 0.689 121.195 120.570 -0.106 0.000 2.512 169 I HA 0.385 4.555 4.170 0.000 0.000 0.287 169 I C -1.519 174.756 176.117 0.262 0.000 1.069 169 I CA -0.340 60.978 61.300 0.030 0.000 1.056 169 I CB 1.236 39.229 38.000 -0.012 0.000 1.229 169 I HN 0.381 nan 8.210 nan 0.000 0.429 170 W N 4.847 126.152 121.300 0.009 0.000 2.666 170 W HA 0.823 5.483 4.660 0.000 0.000 0.334 170 W C -0.238 176.225 176.519 -0.093 0.000 1.051 170 W CA -1.156 56.190 57.345 0.001 0.000 1.224 170 W CB 1.973 31.519 29.460 0.143 0.000 1.405 170 W HN 0.445 nan 8.180 nan 0.000 0.513 171 A N 3.702 126.482 122.820 -0.066 0.000 2.342 171 A HA 0.795 5.115 4.320 0.000 0.000 0.323 171 A C -0.695 176.627 177.584 -0.436 0.000 1.125 171 A CA -0.656 51.201 52.037 -0.300 0.000 0.785 171 A CB 0.870 19.543 19.000 -0.545 0.000 1.221 171 A HN 0.585 nan 8.150 nan 0.000 0.463 172 N N 0.241 118.768 118.700 -0.289 0.000 2.229 172 N HA 0.347 5.087 4.740 0.000 0.000 0.298 172 N C 0.537 175.986 175.510 -0.103 0.000 1.114 172 N CA -0.040 52.776 53.050 -0.389 0.000 0.776 172 N CB 2.007 39.951 38.487 -0.904 0.000 1.501 172 N HN 0.608 nan 8.380 nan 0.000 0.474 173 S N -0.777 114.979 115.700 0.093 0.000 2.593 173 S HA 0.182 4.652 4.470 0.000 0.000 0.217 173 S C 0.240 175.028 174.600 0.314 0.000 0.966 173 S CA 0.056 58.460 58.200 0.339 0.000 0.914 173 S CB -0.741 62.694 63.200 0.390 0.000 0.776 173 S HN 0.504 nan 8.310 nan 0.000 0.523 174 F N -1.484 118.581 119.950 0.192 0.000 2.675 174 F HA 0.803 5.331 4.527 0.000 0.000 0.324 174 F C -1.166 174.708 175.800 0.123 0.000 1.106 174 F CA -2.103 55.978 58.000 0.136 0.000 0.970 174 F CB 0.364 39.417 39.000 0.088 0.000 1.385 174 F HN -0.221 nan 8.300 nan 0.000 0.489 175 L N 4.059 125.410 121.223 0.213 0.000 2.260 175 L HA 0.509 4.849 4.340 0.000 0.000 0.289 175 L C -2.059 174.823 176.870 0.020 0.000 1.057 175 L CA -2.233 52.581 54.840 -0.043 0.000 0.811 175 L CB 0.237 42.279 42.059 -0.028 0.000 1.184 175 L HN 0.434 nan 8.230 nan 0.000 0.429 176 P HA 0.097 nan 4.420 nan 0.000 0.271 176 P C 0.298 177.537 177.300 -0.100 0.000 1.244 176 P CA -0.298 62.818 63.100 0.025 0.000 0.793 176 P CB 0.742 32.408 31.700 -0.056 0.000 0.984 177 N N 0.889 119.573 118.700 -0.027 0.000 2.049 177 N HA -0.205 4.535 4.740 0.000 0.000 0.198 177 N C 1.457 176.900 175.510 -0.112 0.000 1.030 177 N CA 1.589 54.605 53.050 -0.058 0.000 0.870 177 N CB -0.554 37.911 38.487 -0.036 0.000 1.045 177 N HN 0.511 nan 8.380 nan 0.000 0.434 178 E N 0.803 120.922 120.200 -0.134 0.000 2.077 178 E HA -0.086 4.264 4.350 0.000 0.000 0.193 178 E C 1.958 178.410 176.600 -0.246 0.000 0.989 178 E CA 0.965 57.277 56.400 -0.147 0.000 0.800 178 E CB -0.350 29.297 29.700 -0.089 0.000 0.746 178 E HN 0.393 nan 8.360 nan 0.000 0.452 179 A N 1.620 124.167 122.820 -0.455 0.000 1.898 179 A HA -0.192 4.128 4.320 0.000 0.000 0.216 179 A C 2.160 179.603 177.584 -0.236 0.000 1.181 179 A CA 1.514 53.184 52.037 -0.611 0.000 0.620 179 A CB -0.365 17.639 19.000 -1.660 0.000 0.819 179 A HN 0.148 nan 8.150 nan 0.000 0.442 180 E N 0.222 120.304 120.200 -0.195 0.000 2.051 180 E HA -0.237 4.113 4.350 0.000 0.000 0.192 180 E C 2.241 178.821 176.600 -0.034 0.000 0.991 180 E CA 1.479 57.842 56.400 -0.062 0.000 0.799 180 E CB -0.256 29.422 29.700 -0.037 0.000 0.748 180 E HN 0.617 nan 8.360 nan 0.000 0.449 181 R N 0.386 120.845 120.500 -0.067 0.000 2.066 181 R HA -0.102 4.238 4.340 0.000 0.000 0.232 181 R C 2.373 178.621 176.300 -0.087 0.000 1.131 181 R CA 1.637 57.695 56.100 -0.070 0.000 0.955 181 R CB -0.048 30.203 30.300 -0.082 0.000 0.851 181 R HN 0.164 nan 8.270 nan 0.000 0.432 182 E N 0.067 120.213 120.200 -0.090 0.000 2.085 182 E HA -0.239 4.111 4.350 0.000 0.000 0.194 182 E C 1.584 178.048 176.600 -0.226 0.000 0.994 182 E CA 1.654 57.967 56.400 -0.145 0.000 0.801 182 E CB -0.136 29.529 29.700 -0.058 0.000 0.743 182 E HN 0.410 nan 8.360 nan 0.000 0.453 183 D N 0.497 120.888 120.400 -0.016 0.000 2.104 183 D HA -0.195 4.445 4.640 0.000 0.000 0.194 183 D C 2.070 178.368 176.300 -0.004 0.000 0.994 183 D CA 1.308 55.381 54.000 0.122 0.000 0.830 183 D CB 0.026 41.103 40.800 0.462 0.000 0.959 183 D HN -0.029 nan 8.370 nan 0.000 0.452 184 R N -0.294 120.193 120.500 -0.023 0.000 2.066 184 R HA -0.047 4.293 4.340 0.000 0.000 0.232 184 R C 2.425 178.673 176.300 -0.086 0.000 1.131 184 R CA 0.989 57.054 56.100 -0.057 0.000 0.955 184 R CB -0.283 29.997 30.300 -0.033 0.000 0.851 184 R HN 0.266 nan 8.270 nan 0.000 0.432 185 L N 0.394 121.557 121.223 -0.100 0.000 2.093 185 L HA -0.163 4.177 4.340 0.000 0.000 0.208 185 L C 2.637 179.453 176.870 -0.090 0.000 1.085 185 L CA 1.398 56.181 54.840 -0.095 0.000 0.755 185 L CB -0.363 41.611 42.059 -0.142 0.000 0.904 185 L HN 0.351 nan 8.230 nan 0.000 0.435 186 Q N -0.220 119.484 119.800 -0.160 0.000 2.079 186 Q HA -0.224 4.116 4.340 0.000 0.000 0.200 186 Q C 2.242 178.240 176.000 -0.003 0.000 0.974 186 Q CA 1.282 57.007 55.803 -0.131 0.000 0.840 186 Q CB 0.009 28.564 28.738 -0.306 0.000 0.898 186 Q HN 0.322 nan 8.270 nan 0.000 0.430 187 K N 0.883 121.171 120.400 -0.186 0.000 2.097 187 K HA -0.195 4.125 4.320 0.000 0.000 0.206 187 K C 1.683 178.256 176.600 -0.045 0.000 1.049 187 K CA 1.342 57.406 56.287 -0.372 0.000 0.933 187 K CB 0.147 32.308 32.500 -0.565 0.000 0.717 187 K HN 0.232 nan 8.250 nan 0.000 0.442 188 E N -0.714 119.480 120.200 -0.010 0.000 2.072 188 E HA -0.215 4.136 4.350 0.000 0.000 0.191 188 E C 1.855 178.514 176.600 0.099 0.000 0.985 188 E CA 1.043 57.464 56.400 0.034 0.000 0.801 188 E CB -0.196 29.513 29.700 0.015 0.000 0.750 188 E HN 0.352 nan 8.360 nan 0.000 0.452 189 Y N 0.608 120.907 120.300 -0.003 0.000 2.200 189 Y HA -0.227 4.323 4.550 0.000 0.000 0.290 189 Y C 1.952 177.878 175.900 0.044 0.000 1.137 189 Y CA 1.212 59.318 58.100 0.009 0.000 1.163 189 Y CB -0.375 38.083 38.460 -0.003 0.000 0.988 189 Y HN -0.002 nan 8.280 nan 0.000 0.518 190 F N 0.407 120.522 119.950 0.274 0.000 2.171 190 F HA -0.124 4.403 4.527 0.000 0.000 0.300 190 F C 2.333 178.162 175.800 0.047 0.000 1.090 190 F CA 1.471 59.584 58.000 0.187 0.000 1.293 190 F CB -0.603 38.512 39.000 0.191 0.000 1.013 190 F HN 0.091 nan 8.300 nan 0.000 0.486 191 A N -0.527 122.390 122.820 0.161 0.000 1.933 191 A HA -0.212 4.108 4.320 0.000 0.000 0.218 191 A C 2.207 179.742 177.584 -0.081 0.000 1.175 191 A CA 1.867 53.935 52.037 0.051 0.000 0.628 191 A CB -0.760 18.276 19.000 0.059 0.000 0.814 191 A HN 0.544 nan 8.150 nan 0.000 0.444 192 E N -1.041 119.083 120.200 -0.127 0.000 2.086 192 E HA -0.098 4.252 4.350 0.000 0.000 0.190 192 E C 1.764 178.201 176.600 -0.273 0.000 0.975 192 E CA 0.709 56.999 56.400 -0.184 0.000 0.813 192 E CB 0.042 29.628 29.700 -0.190 0.000 0.768 192 E HN 0.584 nan 8.360 nan 0.000 0.457 193 Q N -0.119 119.440 119.800 -0.402 0.000 2.384 193 Q HA 0.036 4.376 4.340 0.000 0.000 0.207 193 Q C 0.106 175.881 176.000 -0.375 0.000 0.904 193 Q CA 0.275 55.830 55.803 -0.413 0.000 0.933 193 Q CB 0.883 29.238 28.738 -0.639 0.000 1.077 193 Q HN 0.116 nan 8.270 nan 0.000 0.522 194 K N 0.125 120.200 120.400 -0.540 0.000 3.341 194 K HA -0.130 4.190 4.320 0.000 0.000 0.305 194 K C -0.073 176.067 176.600 -0.767 0.000 1.270 194 K CA 0.754 56.595 56.287 -0.743 0.000 0.897 194 K CB -2.307 29.971 32.500 -0.369 0.000 1.264 194 K HN 0.199 nan 8.250 nan 0.000 0.468 195 S N -0.031 115.326 115.700 -0.572 0.000 2.546 195 S HA 0.595 5.065 4.470 0.000 0.000 0.274 195 S C -2.878 171.885 174.600 0.271 0.000 1.121 195 S CA -1.403 56.738 58.200 -0.099 0.000 0.887 195 S CB 2.122 65.327 63.200 0.008 0.000 1.094 195 S HN -0.166 nan 8.310 nan 0.000 0.474 196 P HA 0.150 nan 4.420 nan 0.000 0.276 196 P C 1.056 178.391 177.300 0.059 0.000 1.235 196 P CA -0.214 63.048 63.100 0.270 0.000 0.772 196 P CB 0.386 32.029 31.700 -0.095 0.000 0.871 197 M N 4.250 123.715 119.600 -0.226 0.000 2.113 197 M HA -0.223 4.257 4.480 0.000 0.000 0.255 197 M C 0.871 176.994 176.300 -0.294 0.000 1.073 197 M CA 2.268 57.093 55.300 -0.792 0.000 1.091 197 M CB -0.550 31.454 32.600 -0.993 0.000 1.309 197 M HN 0.274 nan 8.290 nan 0.000 0.407 198 L N -0.601 120.548 121.223 -0.124 0.000 2.552 198 L HA -0.066 4.274 4.340 0.000 0.000 0.227 198 L C 2.071 179.000 176.870 0.098 0.000 1.146 198 L CA -0.117 54.753 54.840 0.051 0.000 0.858 198 L CB -0.328 41.767 42.059 0.059 0.000 0.969 198 L HN 0.220 nan 8.230 nan 0.000 0.451 199 V N -0.504 119.430 119.914 0.033 0.000 2.446 199 V HA -0.164 3.956 4.120 0.000 0.000 0.244 199 V C 1.948 178.071 176.094 0.048 0.000 1.039 199 V CA 1.468 63.782 62.300 0.024 0.000 1.045 199 V CB -0.182 31.605 31.823 -0.059 0.000 0.681 199 V HN 0.344 nan 8.190 nan 0.000 0.459 200 D N -0.729 119.714 120.400 0.072 0.000 2.117 200 D HA -0.190 4.450 4.640 0.000 0.000 0.197 200 D C 1.914 178.289 176.300 0.125 0.000 0.987 200 D CA 1.389 55.453 54.000 0.107 0.000 0.829 200 D CB -0.289 40.621 40.800 0.184 0.000 0.961 200 D HN 0.504 nan 8.370 nan 0.000 0.460 201 Y N 1.305 121.619 120.300 0.023 0.000 2.181 201 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 201 Y C 2.271 178.193 175.900 0.036 0.000 1.146 201 Y CA 0.887 59.020 58.100 0.054 0.000 1.164 201 Y CB -0.591 37.935 38.460 0.109 0.000 0.982 201 Y HN -0.173 nan 8.280 nan 0.000 0.515 202 V N 0.418 120.314 119.914 -0.031 0.000 2.343 202 V HA -0.294 3.826 4.120 0.000 0.000 0.247 202 V C 2.206 178.227 176.094 -0.121 0.000 1.051 202 V CA 2.312 64.547 62.300 -0.109 0.000 1.036 202 V CB -0.344 31.477 31.823 -0.003 0.000 0.654 202 V HN 0.464 nan 8.190 nan 0.000 0.451 203 Q N -0.407 119.356 119.800 -0.061 0.000 2.119 203 Q HA -0.133 4.207 4.340 0.000 0.000 0.201 203 Q C 2.330 178.288 176.000 -0.072 0.000 0.972 203 Q CA 1.519 57.293 55.803 -0.048 0.000 0.847 203 Q CB -0.392 28.340 28.738 -0.011 0.000 0.903 203 Q HN 0.617 nan 8.270 nan 0.000 0.433 204 R N 0.416 120.862 120.500 -0.089 0.000 2.075 204 R HA -0.065 4.275 4.340 0.000 0.000 0.232 204 R C 2.022 178.228 176.300 -0.156 0.000 1.126 204 R CA 0.789 56.833 56.100 -0.093 0.000 0.963 204 R CB 0.035 30.305 30.300 -0.049 0.000 0.858 204 R HN 0.258 nan 8.270 nan 0.000 0.435 205 E N 0.813 120.840 120.200 -0.289 0.000 2.150 205 E HA -0.160 4.190 4.350 0.000 0.000 0.193 205 E C 1.980 178.485 176.600 -0.158 0.000 0.985 205 E CA 0.663 56.897 56.400 -0.277 0.000 0.814 205 E CB -0.103 29.330 29.700 -0.445 0.000 0.752 205 E HN 0.125 nan 8.360 nan 0.000 0.466 206 L N 0.972 122.114 121.223 -0.135 0.000 2.083 206 L HA -0.084 4.256 4.340 0.000 0.000 0.209 206 L C 2.149 178.980 176.870 -0.064 0.000 1.083 206 L CA 1.788 56.578 54.840 -0.084 0.000 0.752 206 L CB -0.590 41.428 42.059 -0.067 0.000 0.899 206 L HN 0.018 nan 8.230 nan 0.000 0.433 207 A N -1.666 121.116 122.820 -0.062 0.000 2.067 207 A HA -0.126 4.194 4.320 0.000 0.000 0.217 207 A C 1.996 179.555 177.584 -0.041 0.000 1.156 207 A CA 1.326 53.337 52.037 -0.044 0.000 0.683 207 A CB -0.448 18.530 19.000 -0.037 0.000 0.808 207 A HN 0.539 nan 8.150 nan 0.000 0.455 208 D N -1.693 118.676 120.400 -0.052 0.000 2.255 208 D HA 0.188 4.828 4.640 0.000 0.000 0.224 208 D C 1.666 177.946 176.300 -0.035 0.000 0.997 208 D CA 2.152 56.128 54.000 -0.040 0.000 0.906 208 D CB 0.095 40.867 40.800 -0.046 0.000 1.047 208 D HN 0.513 nan 8.370 nan 0.000 0.458 209 G N -0.138 108.636 108.800 -0.044 0.000 2.258 209 G HA2 -0.344 3.616 3.960 0.000 0.000 0.233 209 G HA3 -0.344 3.616 3.960 0.000 0.000 0.233 209 G C 1.298 176.183 174.900 -0.026 0.000 1.006 209 G CA 1.297 46.374 45.100 -0.037 0.000 0.620 209 G HN 0.555 nan 8.290 nan 0.000 0.511 210 S N 0.092 115.784 115.700 -0.014 0.000 2.402 210 S HA -0.053 4.418 4.470 0.000 0.000 0.233 210 S C 1.810 176.413 174.600 0.006 0.000 1.030 210 S CA 1.705 59.906 58.200 0.003 0.000 1.003 210 S CB -0.173 63.039 63.200 0.020 0.000 0.813 210 S HN 0.610 nan 8.310 nan 0.000 0.477 211 R N 0.723 121.221 120.500 -0.003 0.000 2.472 211 R HA 0.262 4.602 4.340 0.000 0.000 0.279 211 R C -0.416 175.868 176.300 -0.028 0.000 0.953 211 R CA -0.027 56.071 56.100 -0.003 0.000 1.088 211 R CB 0.595 30.904 30.300 0.014 0.000 1.197 211 R HN 0.248 nan 8.270 nan 0.000 0.536 212 T N 0.526 115.055 114.554 -0.041 0.000 2.851 212 T HA 0.069 4.419 4.350 0.000 0.000 0.298 212 T C 1.334 176.000 174.700 -0.058 0.000 0.977 212 T CA -0.132 61.937 62.100 -0.053 0.000 1.126 212 T CB 1.713 70.549 68.868 -0.053 0.000 0.916 212 T HN 0.083 nan 8.240 nan 0.000 0.529 213 V N 1.710 121.577 119.914 -0.079 0.000 3.359 213 V HA 0.488 4.608 4.120 0.000 0.000 0.245 213 V C 0.171 176.190 176.094 -0.125 0.000 1.247 213 V CA 0.228 62.459 62.300 -0.114 0.000 1.145 213 V CB 0.328 32.053 31.823 -0.164 0.000 0.906 213 V HN 0.527 nan 8.190 nan 0.000 0.464 214 V N 1.298 121.149 119.914 -0.106 0.000 2.808 214 V HA 0.616 4.736 4.120 0.000 0.000 0.308 214 V C -1.229 174.848 176.094 -0.028 0.000 1.099 214 V CA -0.364 61.884 62.300 -0.086 0.000 0.920 214 V CB 1.968 33.722 31.823 -0.114 0.000 1.014 214 V HN 0.557 nan 8.190 nan 0.000 0.425 215 E N 2.469 122.662 120.200 -0.011 0.000 2.274 215 E HA 0.650 5.000 4.350 0.000 0.000 0.269 215 E C -0.929 175.690 176.600 0.031 0.000 0.891 215 E CA -0.271 56.139 56.400 0.017 0.000 0.784 215 E CB 2.368 32.063 29.700 -0.007 0.000 1.225 215 E HN 0.902 nan 8.360 nan 0.000 0.412 216 T N -0.088 114.515 114.554 0.082 0.000 2.724 216 T HA 0.298 4.648 4.350 0.000 0.000 0.274 216 T C 1.048 175.773 174.700 0.042 0.000 0.984 216 T CA -0.584 61.564 62.100 0.080 0.000 1.024 216 T CB 1.362 70.320 68.868 0.151 0.000 1.320 216 T HN 0.497 nan 8.240 nan 0.000 0.555 217 E N -0.380 119.812 120.200 -0.012 0.000 2.058 217 E HA -0.225 4.125 4.350 0.000 0.000 0.194 217 E C 1.293 177.736 176.600 -0.262 0.000 0.997 217 E CA 1.498 57.781 56.400 -0.196 0.000 0.801 217 E CB -0.067 29.402 29.700 -0.385 0.000 0.746 217 E HN 0.647 nan 8.360 nan 0.000 0.450 218 H N -2.821 116.308 119.070 0.098 0.000 2.755 218 H HA 0.128 4.684 4.556 0.000 0.000 0.273 218 H C -0.553 174.586 175.328 -0.316 0.000 1.055 218 H CA 0.084 56.083 56.048 -0.081 0.000 1.191 218 H CB 0.229 29.951 29.762 -0.068 0.000 1.536 218 H HN 0.085 nan 8.280 nan 0.000 0.529 219 W N 0.686 122.066 121.300 0.133 0.000 2.882 219 W HA 0.502 5.162 4.660 0.000 0.000 0.345 219 W C -0.998 175.548 176.519 0.045 0.000 1.125 219 W CA -0.805 56.604 57.345 0.107 0.000 1.167 219 W CB 1.520 31.051 29.460 0.118 0.000 1.431 219 W HN -0.213 nan 8.180 nan 0.000 0.543 220 L N 2.270 123.665 121.223 0.286 0.000 2.431 220 L HA 0.894 5.234 4.340 0.000 0.000 0.266 220 L C -0.995 175.958 176.870 0.138 0.000 0.978 220 L CA -0.712 54.212 54.840 0.141 0.000 0.822 220 L CB 1.733 43.825 42.059 0.054 0.000 1.310 220 L HN 0.510 nan 8.230 nan 0.000 0.409 221 A N 4.627 127.475 122.820 0.046 0.000 2.343 221 A HA 0.850 5.170 4.320 0.000 0.000 0.316 221 A C -1.045 176.513 177.584 -0.044 0.000 1.104 221 A CA -0.138 51.892 52.037 -0.011 0.000 0.768 221 A CB 1.438 20.366 19.000 -0.119 0.000 1.213 221 A HN 1.197 nan 8.150 nan 0.000 0.456 222 V N -0.304 119.595 119.914 -0.025 0.000 3.141 222 V HA 0.829 4.949 4.120 0.000 0.000 0.312 222 V C -0.647 175.440 176.094 -0.012 0.000 1.157 222 V CA -0.865 61.416 62.300 -0.031 0.000 1.041 222 V CB 1.626 33.430 31.823 -0.032 0.000 1.071 222 V HN 0.614 nan 8.190 nan 0.000 0.441 223 V N 3.732 123.642 119.914 -0.007 0.000 2.334 223 V HA 0.401 4.521 4.120 0.000 0.000 0.267 223 V C -2.053 174.012 176.094 -0.048 0.000 1.040 223 V CA -1.543 60.768 62.300 0.019 0.000 0.866 223 V CB 1.065 32.915 31.823 0.044 0.000 1.019 223 V HN 0.914 nan 8.190 nan 0.000 0.468 224 P HA -0.071 nan 4.420 nan 0.000 0.268 224 P C 0.402 177.415 177.300 -0.479 0.000 1.208 224 P CA 0.114 62.940 63.100 -0.457 0.000 0.777 224 P CB 0.810 31.979 31.700 -0.886 0.000 0.875 225 Y N 2.873 122.807 120.300 -0.611 0.000 2.193 225 Y HA -0.173 4.377 4.550 0.000 0.000 0.285 225 Y C 1.580 177.420 175.900 -0.101 0.000 1.166 225 Y CA 1.731 59.697 58.100 -0.223 0.000 1.181 225 Y CB -0.517 37.941 38.460 -0.003 0.000 0.976 225 Y HN 0.479 nan 8.280 nan 0.000 0.520 226 W N 0.370 121.713 121.300 0.072 0.000 3.269 226 W HA 0.695 5.355 4.660 0.000 0.000 0.413 226 W C 0.386 176.906 176.519 0.002 0.000 1.057 226 W CA -0.929 56.401 57.345 -0.025 0.000 1.953 226 W CB -1.450 27.991 29.460 -0.032 0.000 1.053 226 W HN 0.114 nan 8.180 nan 0.000 0.753 227 A N 1.200 123.982 122.820 -0.064 0.000 2.565 227 A HA 0.431 4.751 4.320 0.000 0.000 0.237 227 A C 1.371 179.021 177.584 0.109 0.000 1.053 227 A CA 0.820 52.905 52.037 0.080 0.000 0.755 227 A CB 0.553 19.581 19.000 0.047 0.000 0.980 227 A HN 0.730 nan 8.150 nan 0.000 0.506 228 A N 2.401 125.316 122.820 0.159 0.000 1.944 228 A HA 0.329 4.649 4.320 0.000 0.000 0.207 228 A C 0.424 177.944 177.584 -0.108 0.000 1.265 228 A CA 0.018 52.041 52.037 -0.022 0.000 0.712 228 A CB -0.263 18.669 19.000 -0.114 0.000 0.915 228 A HN 0.824 nan 8.150 nan 0.000 0.470 229 W N 0.282 121.643 121.300 0.102 0.000 2.251 229 W HA 0.399 5.059 4.660 0.000 0.000 0.329 229 W C -1.608 174.950 176.519 0.065 0.000 1.234 229 W CA -1.649 55.754 57.345 0.097 0.000 1.228 229 W CB 0.090 29.657 29.460 0.179 0.000 1.135 229 W HN 0.124 nan 8.180 nan 0.000 0.576 230 P HA -0.256 nan 4.420 nan 0.000 0.214 230 P C 0.449 177.617 177.300 -0.220 0.000 1.172 230 P CA 1.931 64.985 63.100 -0.076 0.000 0.925 230 P CB -0.032 31.615 31.700 -0.088 0.000 0.793 231 F N -1.237 118.934 119.950 0.368 0.000 2.923 231 F HA 0.227 4.754 4.527 0.000 0.000 0.314 231 F C 0.959 177.004 175.800 0.408 0.000 1.196 231 F CA -0.821 57.393 58.000 0.357 0.000 1.320 231 F CB -0.715 38.543 39.000 0.429 0.000 0.953 231 F HN -0.104 nan 8.300 nan 0.000 0.505 232 E N 1.655 122.151 120.200 0.493 0.000 2.413 232 E HA 0.209 4.559 4.350 0.000 0.000 0.263 232 E C -0.054 176.756 176.600 0.350 0.000 1.015 232 E CA 0.121 56.805 56.400 0.473 0.000 0.916 232 E CB 0.795 30.805 29.700 0.517 0.000 0.947 232 E HN 0.300 nan 8.360 nan 0.000 0.440 233 T N 1.720 116.464 114.554 0.317 0.000 2.901 233 T HA 0.560 4.910 4.350 0.000 0.000 0.293 233 T C -0.884 173.913 174.700 0.162 0.000 1.084 233 T CA -1.063 61.133 62.100 0.160 0.000 1.008 233 T CB 1.389 70.242 68.868 -0.026 0.000 1.170 233 T HN 0.344 nan 8.240 nan 0.000 0.509 234 L N 1.752 123.034 121.223 0.099 0.000 2.376 234 L HA 0.764 5.104 4.340 0.000 0.000 0.275 234 L C -1.622 175.302 176.870 0.089 0.000 0.987 234 L CA -1.025 53.872 54.840 0.095 0.000 0.828 234 L CB 1.551 43.684 42.059 0.123 0.000 1.249 234 L HN 0.803 nan 8.230 nan 0.000 0.409 235 L N 6.247 127.528 121.223 0.096 0.000 2.287 235 L HA 0.773 5.114 4.340 0.000 0.000 0.287 235 L C -1.562 175.518 176.870 0.349 0.000 1.022 235 L CA 0.033 54.978 54.840 0.175 0.000 0.814 235 L CB 1.125 43.237 42.059 0.089 0.000 1.217 235 L HN 0.655 nan 8.230 nan 0.000 0.420 236 L N 6.384 127.861 121.223 0.424 0.000 2.393 236 L HA 0.746 5.087 4.340 0.000 0.000 0.260 236 L C -2.371 174.613 176.870 0.190 0.000 1.002 236 L CA -1.605 53.473 54.840 0.397 0.000 0.818 236 L CB 2.254 44.454 42.059 0.235 0.000 1.369 236 L HN 0.435 nan 8.230 nan 0.000 0.412 237 P HA 0.264 nan 4.420 nan 0.000 0.281 237 P C -0.528 176.597 177.300 -0.292 0.000 1.249 237 P CA -0.539 62.083 63.100 -0.797 0.000 0.810 237 P CB 1.229 32.429 31.700 -0.834 0.000 1.008 238 K N 0.550 120.788 120.400 -0.271 0.000 2.228 238 K HA 0.113 4.433 4.320 0.000 0.000 0.202 238 K C 1.076 177.642 176.600 -0.057 0.000 1.051 238 K CA 0.689 56.915 56.287 -0.102 0.000 0.960 238 K CB 0.037 32.497 32.500 -0.067 0.000 0.743 238 K HN 0.523 nan 8.250 nan 0.000 0.458 239 A N 0.680 123.452 122.820 -0.080 0.000 2.256 239 A HA 0.192 4.512 4.320 0.000 0.000 0.318 239 A C -0.970 176.649 177.584 0.058 0.000 1.103 239 A CA -0.520 51.517 52.037 -0.001 0.000 0.860 239 A CB 0.218 19.211 19.000 -0.012 0.000 1.182 239 A HN 0.311 nan 8.150 nan 0.000 0.501 240 H N 0.342 119.406 119.070 -0.010 0.000 3.017 240 H HA 0.429 4.985 4.556 0.000 0.000 0.276 240 H C -1.164 174.162 175.328 -0.003 0.000 1.062 240 H CA -0.071 55.988 56.048 0.018 0.000 1.486 240 H CB 0.180 29.971 29.762 0.048 0.000 1.507 240 H HN 0.279 nan 8.280 nan 0.000 0.508 241 V N 7.822 127.777 119.914 0.069 0.000 2.577 241 V HA 0.037 4.157 4.120 0.000 0.000 0.303 241 V C 0.903 176.965 176.094 -0.054 0.000 1.042 241 V CA -0.647 61.609 62.300 -0.073 0.000 0.872 241 V CB 1.862 33.658 31.823 -0.045 0.000 0.998 241 V HN 0.798 nan 8.190 nan 0.000 0.423 242 L N 2.653 123.780 121.223 -0.160 0.000 2.127 242 L HA 0.257 4.597 4.340 0.000 0.000 0.203 242 L C 1.003 177.785 176.870 -0.147 0.000 1.080 242 L CA 1.142 55.904 54.840 -0.129 0.000 0.768 242 L CB -0.102 41.827 42.059 -0.216 0.000 0.924 242 L HN 0.590 nan 8.230 nan 0.000 0.444 243 R N -1.242 119.153 120.500 -0.176 0.000 2.799 243 R HA 0.290 4.630 4.340 0.000 0.000 0.270 243 R C 0.605 176.817 176.300 -0.148 0.000 1.010 243 R CA -0.699 55.274 56.100 -0.211 0.000 0.916 243 R CB 2.089 32.210 30.300 -0.298 0.000 1.228 243 R HN -0.144 nan 8.270 nan 0.000 0.469 244 I N 1.204 121.661 120.570 -0.189 0.000 2.454 244 I HA -0.240 3.930 4.170 0.000 0.000 0.254 244 I C 1.739 177.789 176.117 -0.113 0.000 1.156 244 I CA 1.786 62.961 61.300 -0.208 0.000 1.433 244 I CB 0.136 37.900 38.000 -0.393 0.000 1.082 244 I HN 0.777 nan 8.210 nan 0.000 0.432 245 T N -3.127 111.378 114.554 -0.082 0.000 3.072 245 T HA -0.063 4.287 4.350 0.000 0.000 0.266 245 T C 1.194 175.868 174.700 -0.044 0.000 1.127 245 T CA 0.720 62.797 62.100 -0.037 0.000 1.107 245 T CB -0.290 68.585 68.868 0.013 0.000 0.910 245 T HN 0.246 nan 8.240 nan 0.000 0.513 246 D N 0.864 121.225 120.400 -0.065 0.000 2.339 246 D HA 0.242 4.882 4.640 0.000 0.000 0.217 246 D C 0.489 176.756 176.300 -0.055 0.000 1.050 246 D CA -0.043 53.918 54.000 -0.066 0.000 0.856 246 D CB -0.079 40.663 40.800 -0.097 0.000 0.922 246 D HN 0.433 nan 8.370 nan 0.000 0.518 247 L N 1.483 122.685 121.223 -0.035 0.000 2.456 247 L HA 0.092 4.432 4.340 0.000 0.000 0.272 247 L C 1.406 178.259 176.870 -0.029 0.000 1.189 247 L CA -0.121 54.709 54.840 -0.016 0.000 0.846 247 L CB 0.522 42.614 42.059 0.054 0.000 1.111 247 L HN -0.002 nan 8.230 nan 0.000 0.475 248 T N -2.151 112.370 114.554 -0.055 0.000 2.754 248 T HA 0.076 4.426 4.350 0.000 0.000 0.286 248 T C 0.706 175.383 174.700 -0.040 0.000 0.997 248 T CA -0.659 61.409 62.100 -0.054 0.000 0.982 248 T CB 0.969 69.790 68.868 -0.080 0.000 1.027 248 T HN 0.544 nan 8.240 nan 0.000 0.529 249 D N 0.474 120.858 120.400 -0.027 0.000 2.178 249 D HA 0.024 4.665 4.640 0.000 0.000 0.201 249 D C 2.224 178.521 176.300 -0.003 0.000 0.980 249 D CA 1.562 55.556 54.000 -0.011 0.000 0.842 249 D CB -0.488 40.309 40.800 -0.005 0.000 0.948 249 D HN 0.712 nan 8.370 nan 0.000 0.472 250 A N 0.264 123.066 122.820 -0.030 0.000 1.873 250 A HA -0.204 4.116 4.320 0.000 0.000 0.215 250 A C 2.066 179.620 177.584 -0.049 0.000 1.186 250 A CA 1.246 53.276 52.037 -0.012 0.000 0.616 250 A CB -0.564 18.426 19.000 -0.017 0.000 0.823 250 A HN 0.180 nan 8.150 nan 0.000 0.442 251 Q N -0.930 118.748 119.800 -0.203 0.000 2.135 251 Q HA -0.212 4.129 4.340 0.000 0.000 0.204 251 Q C 2.338 178.511 176.000 0.288 0.000 0.981 251 Q CA 1.767 57.548 55.803 -0.037 0.000 0.856 251 Q CB -0.210 28.468 28.738 -0.100 0.000 0.902 251 Q HN 0.716 nan 8.270 nan 0.000 0.425 252 R N 0.050 120.631 120.500 0.135 0.000 2.075 252 R HA -0.089 4.251 4.340 0.000 0.000 0.232 252 R C 2.189 178.529 176.300 0.066 0.000 1.126 252 R CA 1.653 57.815 56.100 0.104 0.000 0.963 252 R CB -0.114 30.206 30.300 0.033 0.000 0.858 252 R HN 0.026 nan 8.270 nan 0.000 0.435 253 S N 0.378 116.118 115.700 0.066 0.000 2.402 253 S HA -0.124 4.346 4.470 0.000 0.000 0.229 253 S C 1.249 175.895 174.600 0.077 0.000 1.021 253 S CA 1.459 59.687 58.200 0.048 0.000 0.974 253 S CB -0.224 63.009 63.200 0.055 0.000 0.800 253 S HN 0.433 nan 8.310 nan 0.000 0.484 254 D N 0.887 121.396 120.400 0.183 0.000 2.183 254 D HA -0.032 4.608 4.640 0.000 0.000 0.203 254 D C 1.806 178.154 176.300 0.081 0.000 0.969 254 D CA 0.327 54.477 54.000 0.249 0.000 0.842 254 D CB -0.168 40.962 40.800 0.549 0.000 0.957 254 D HN 0.213 nan 8.370 nan 0.000 0.484 255 L N 0.539 121.731 121.223 -0.053 0.000 2.046 255 L HA -0.001 4.339 4.340 0.000 0.000 0.208 255 L C 2.106 178.787 176.870 -0.316 0.000 1.077 255 L CA 2.117 56.579 54.840 -0.629 0.000 0.747 255 L CB -1.086 40.659 42.059 -0.523 0.000 0.896 255 L HN 0.029 nan 8.230 nan 0.000 0.432 256 A N -0.551 122.179 122.820 -0.149 0.000 1.908 256 A HA -0.226 4.094 4.320 0.000 0.000 0.218 256 A C 2.264 179.789 177.584 -0.098 0.000 1.181 256 A CA 2.116 54.082 52.037 -0.118 0.000 0.627 256 A CB -1.046 17.894 19.000 -0.100 0.000 0.818 256 A HN 0.513 nan 8.150 nan 0.000 0.445 257 L N -0.463 120.719 121.223 -0.069 0.000 2.027 257 L HA 0.041 4.381 4.340 0.000 0.000 0.206 257 L C 2.676 179.504 176.870 -0.070 0.000 1.074 257 L CA 2.129 56.941 54.840 -0.047 0.000 0.745 257 L CB -0.868 41.189 42.059 -0.005 0.000 0.898 257 L HN 0.326 nan 8.230 nan 0.000 0.433 258 A N -0.624 122.138 122.820 -0.097 0.000 1.933 258 A HA -0.167 4.153 4.320 0.000 0.000 0.218 258 A C 2.292 179.786 177.584 -0.151 0.000 1.175 258 A CA 1.940 53.910 52.037 -0.111 0.000 0.628 258 A CB -0.857 18.063 19.000 -0.134 0.000 0.814 258 A HN 0.500 nan 8.150 nan 0.000 0.444 259 L N -1.000 120.131 121.223 -0.152 0.000 2.093 259 L HA -0.155 4.186 4.340 0.000 0.000 0.208 259 L C 2.630 179.446 176.870 -0.090 0.000 1.085 259 L CA 1.731 56.509 54.840 -0.102 0.000 0.755 259 L CB -0.315 41.735 42.059 -0.015 0.000 0.904 259 L HN 0.447 nan 8.230 nan 0.000 0.435 260 K N 0.401 120.752 120.400 -0.082 0.000 2.057 260 K HA -0.193 4.127 4.320 0.000 0.000 0.206 260 K C 2.115 178.671 176.600 -0.073 0.000 1.050 260 K CA 1.339 57.587 56.287 -0.064 0.000 0.935 260 K CB 0.139 32.603 32.500 -0.059 0.000 0.715 260 K HN 0.178 nan 8.250 nan 0.000 0.439 261 K N 0.419 120.762 120.400 -0.095 0.000 2.025 261 K HA -0.149 4.171 4.320 0.000 0.000 0.207 261 K C 2.097 178.587 176.600 -0.184 0.000 1.049 261 K CA 1.150 57.370 56.287 -0.112 0.000 0.933 261 K CB -0.214 32.225 32.500 -0.102 0.000 0.714 261 K HN 0.061 nan 8.250 nan 0.000 0.438 262 L N 1.481 122.551 121.223 -0.254 0.000 1.994 262 L HA -0.192 4.148 4.340 0.000 0.000 0.208 262 L C 2.375 178.975 176.870 -0.450 0.000 1.071 262 L CA 2.327 56.902 54.840 -0.443 0.000 0.745 262 L CB -1.068 40.650 42.059 -0.568 0.000 0.892 262 L HN 0.355 nan 8.230 nan 0.000 0.431 263 T N -4.597 109.816 114.554 -0.234 0.000 2.915 263 T HA -0.093 4.257 4.350 0.000 0.000 0.269 263 T C 1.973 176.712 174.700 0.066 0.000 1.071 263 T CA 1.347 63.450 62.100 0.007 0.000 1.132 263 T CB -0.608 68.351 68.868 0.151 0.000 0.878 263 T HN 0.310 nan 8.240 nan 0.000 0.479 264 S N 1.172 116.868 115.700 -0.006 0.000 2.371 264 S HA 0.044 4.515 4.470 0.000 0.000 0.224 264 S C 2.290 176.854 174.600 -0.061 0.000 1.029 264 S CA 0.630 58.857 58.200 0.045 0.000 0.978 264 S CB -0.235 62.974 63.200 0.013 0.000 0.833 264 S HN 0.529 nan 8.310 nan 0.000 0.466 265 R N -0.283 120.115 120.500 -0.171 0.000 2.081 265 R HA -0.086 4.254 4.340 0.000 0.000 0.235 265 R C 2.041 178.159 176.300 -0.303 0.000 1.131 265 R CA 1.383 57.330 56.100 -0.254 0.000 0.960 265 R CB -0.433 29.665 30.300 -0.337 0.000 0.856 265 R HN 0.370 nan 8.270 nan 0.000 0.436 266 Y N 1.332 121.391 120.300 -0.402 0.000 2.181 266 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 266 Y C 1.966 177.515 175.900 -0.585 0.000 1.146 266 Y CA 1.132 58.798 58.100 -0.723 0.000 1.164 266 Y CB -0.523 37.644 38.460 -0.488 0.000 0.982 266 Y HN 0.033 nan 8.280 nan 0.000 0.515 267 D N -0.741 119.664 120.400 0.008 0.000 2.178 267 D HA -0.125 4.515 4.640 0.000 0.000 0.202 267 D C 1.658 177.997 176.300 0.064 0.000 0.974 267 D CA 0.860 54.944 54.000 0.140 0.000 0.841 267 D CB -0.247 40.685 40.800 0.220 0.000 0.953 267 D HN 0.244 nan 8.370 nan 0.000 0.478 268 N N 0.028 118.689 118.700 -0.065 0.000 2.457 268 N HA 0.003 4.743 4.740 0.000 0.000 0.180 268 N C 1.845 177.214 175.510 -0.236 0.000 1.050 268 N CA 0.026 53.022 53.050 -0.090 0.000 0.906 268 N CB -0.016 38.412 38.487 -0.099 0.000 0.968 268 N HN 0.254 nan 8.380 nan 0.000 0.445 269 L N -0.690 120.283 121.223 -0.416 0.000 2.012 269 L HA -0.145 4.195 4.340 0.000 0.000 0.210 269 L C 0.629 177.056 176.870 -0.738 0.000 1.073 269 L CA 1.415 55.820 54.840 -0.724 0.000 0.748 269 L CB -0.116 41.181 42.059 -1.269 0.000 0.891 269 L HN 0.094 nan 8.230 nan 0.000 0.431 270 F N -1.623 118.281 119.950 -0.077 0.000 2.724 270 F HA 0.205 4.732 4.527 0.000 0.000 0.310 270 F C 0.379 176.124 175.800 -0.093 0.000 1.107 270 F CA -0.897 57.082 58.000 -0.035 0.000 1.218 270 F CB 0.033 39.067 39.000 0.057 0.000 1.042 270 F HN -0.036 nan 8.300 nan 0.000 0.540 271 Q N 0.683 120.439 119.800 -0.073 0.000 2.453 271 Q HA -0.227 4.113 4.340 0.000 0.000 0.330 271 Q C -0.148 175.727 176.000 -0.208 0.000 1.417 271 Q CA 1.024 56.587 55.803 -0.399 0.000 0.902 271 Q CB -2.206 26.156 28.738 -0.627 0.000 1.154 271 Q HN 0.633 nan 8.270 nan 0.000 0.395 272 C N -3.614 115.815 119.300 0.214 0.000 3.306 272 C HA 0.657 5.117 4.460 0.000 0.000 0.335 272 C C 0.447 175.682 174.990 0.408 0.000 1.382 272 C CA -0.595 58.611 59.018 0.314 0.000 1.254 272 C CB 2.194 30.064 27.740 0.217 0.000 1.555 272 C HN 0.452 nan 8.230 nan 0.000 0.463 273 S N 0.874 116.774 115.700 0.333 0.000 2.466 273 S HA 0.395 4.865 4.470 0.000 0.000 0.286 273 S C -0.582 174.188 174.600 0.283 0.000 1.221 273 S CA -0.153 58.221 58.200 0.290 0.000 1.091 273 S CB -0.614 62.694 63.200 0.181 0.000 0.956 273 S HN 0.666 nan 8.310 nan 0.000 0.501 274 F N 8.877 128.916 119.950 0.148 0.000 2.445 274 F HA 0.407 4.934 4.527 0.000 0.000 0.359 274 F C -1.811 173.995 175.800 0.010 0.000 1.101 274 F CA -2.094 55.966 58.000 0.100 0.000 1.177 274 F CB 0.830 39.897 39.000 0.112 0.000 1.110 274 F HN 0.414 nan 8.300 nan 0.000 0.522 275 P HA 0.252 nan 4.420 nan 0.000 0.282 275 P C -1.792 175.293 177.300 -0.359 0.000 1.249 275 P CA 0.103 62.984 63.100 -0.364 0.000 0.806 275 P CB 1.347 32.861 31.700 -0.310 0.000 0.984 276 Y N -2.468 117.729 120.300 -0.172 0.000 2.779 276 Y HA 0.653 5.203 4.550 0.000 0.000 0.340 276 Y C -1.432 174.402 175.900 -0.110 0.000 1.252 276 Y CA -1.242 56.762 58.100 -0.161 0.000 1.072 276 Y CB 0.062 38.517 38.460 -0.008 0.000 1.343 276 Y HN 0.246 nan 8.280 nan 0.000 0.450 277 S N 1.597 117.428 115.700 0.218 0.000 2.532 277 S HA 0.812 5.282 4.470 0.000 0.000 0.299 277 S C -1.033 173.620 174.600 0.088 0.000 1.105 277 S CA -0.650 57.628 58.200 0.130 0.000 1.018 277 S CB 0.971 64.183 63.200 0.020 0.000 1.021 277 S HN 0.824 nan 8.310 nan 0.000 0.483 278 M N 2.090 121.678 119.600 -0.020 0.000 2.593 278 M HA 0.994 5.474 4.480 0.000 0.000 0.290 278 M C -0.439 175.638 176.300 -0.371 0.000 1.244 278 M CA -0.463 54.522 55.300 -0.525 0.000 0.857 278 M CB 1.478 33.361 32.600 -1.195 0.000 1.738 278 M HN 0.564 nan 8.290 nan 0.000 0.461 279 G N 0.262 108.728 108.800 -0.556 0.000 2.673 279 G HA2 0.591 4.551 3.960 0.000 0.000 0.292 279 G HA3 0.591 4.551 3.960 0.000 0.000 0.292 279 G C -2.652 171.907 174.900 -0.568 0.000 1.450 279 G CA -0.853 44.023 45.100 -0.374 0.000 0.837 279 G HN 0.798 nan 8.290 nan 0.000 0.505 280 W N 0.030 121.126 121.300 -0.341 0.000 2.496 280 W HA 0.661 5.321 4.660 0.000 0.000 0.327 280 W C 0.192 176.603 176.519 -0.180 0.000 1.086 280 W CA -0.375 56.776 57.345 -0.323 0.000 1.222 280 W CB 1.500 30.748 29.460 -0.354 0.000 1.304 280 W HN 0.438 nan 8.180 nan 0.000 0.547 281 H N 1.256 120.372 119.070 0.077 0.000 2.727 281 H HA 0.571 5.127 4.556 0.000 0.000 0.330 281 H C 0.303 175.610 175.328 -0.035 0.000 0.986 281 H CA -0.784 55.326 56.048 0.104 0.000 1.251 281 H CB 1.418 31.303 29.762 0.205 0.000 1.493 281 H HN 0.619 nan 8.280 nan 0.000 0.515 282 G N 1.057 109.759 108.800 -0.164 0.000 2.730 282 G HA2 0.576 4.536 3.960 0.000 0.000 0.289 282 G HA3 0.576 4.536 3.960 0.000 0.000 0.289 282 G C -0.789 173.454 174.900 -1.094 0.000 1.341 282 G CA -0.714 44.151 45.100 -0.392 0.000 0.932 282 G HN 0.710 nan 8.290 nan 0.000 0.481 283 A N 1.007 123.194 122.820 -1.056 0.000 2.531 283 A HA 0.562 4.882 4.320 0.000 0.000 0.236 283 A C -1.792 175.232 177.584 -0.933 0.000 1.062 283 A CA -0.544 50.664 52.037 -1.381 0.000 0.760 283 A CB -0.191 18.347 19.000 -0.771 0.000 0.995 283 A HN 0.449 nan 8.150 nan 0.000 0.501 284 P HA 0.241 nan 4.420 nan 0.000 0.276 284 P C -0.699 176.421 177.300 -0.299 0.000 1.252 284 P CA -0.195 62.789 63.100 -0.194 0.000 0.802 284 P CB 0.343 32.142 31.700 0.165 0.000 1.035 285 F N 1.365 121.279 119.950 -0.060 0.000 2.560 285 F HA 0.165 4.693 4.527 0.000 0.000 0.338 285 F C 1.318 177.121 175.800 0.004 0.000 1.201 285 F CA -0.223 57.747 58.000 -0.050 0.000 1.291 285 F CB -0.804 38.163 39.000 -0.055 0.000 1.627 285 F HN 0.235 nan 8.300 nan 0.000 0.588 286 N N -0.240 118.531 118.700 0.118 0.000 2.238 286 N HA 0.165 4.905 4.740 0.000 0.000 0.222 286 N C 1.386 176.948 175.510 0.086 0.000 1.133 286 N CA 0.303 53.425 53.050 0.119 0.000 0.854 286 N CB 0.302 38.865 38.487 0.127 0.000 1.041 286 N HN 0.428 nan 8.380 nan 0.000 0.510 287 G N -0.386 108.455 108.800 0.068 0.000 2.175 287 G HA2 -0.313 3.647 3.960 0.000 0.000 0.265 287 G HA3 -0.313 3.647 3.960 0.000 0.000 0.265 287 G C -0.093 174.835 174.900 0.046 0.000 0.979 287 G CA 0.737 45.868 45.100 0.052 0.000 0.663 287 G HN 0.500 nan 8.290 nan 0.000 0.533 288 E N -0.090 120.143 120.200 0.054 0.000 2.504 288 E HA 0.441 4.791 4.350 0.000 0.000 0.253 288 E C 0.061 176.695 176.600 0.056 0.000 1.151 288 E CA -0.812 55.630 56.400 0.070 0.000 0.972 288 E CB 0.785 30.554 29.700 0.116 0.000 1.247 288 E HN 0.369 nan 8.360 nan 0.000 0.519 289 E N 0.822 121.072 120.200 0.083 0.000 2.194 289 E HA 0.069 4.419 4.350 0.000 0.000 0.284 289 E C -0.310 176.352 176.600 0.103 0.000 1.035 289 E CA -0.045 56.393 56.400 0.064 0.000 0.836 289 E CB 0.285 30.031 29.700 0.076 0.000 1.070 289 E HN 0.232 nan 8.360 nan 0.000 0.401 290 N N 3.574 122.262 118.700 -0.019 0.000 2.351 290 N HA -0.018 4.722 4.740 0.000 0.000 0.254 290 N C 0.275 175.625 175.510 -0.267 0.000 1.241 290 N CA 0.083 53.023 53.050 -0.183 0.000 0.883 290 N CB 0.760 39.151 38.487 -0.160 0.000 1.202 290 N HN 0.590 nan 8.380 nan 0.000 0.512 291 Q N 0.010 119.701 119.800 -0.182 0.000 2.368 291 Q HA -0.180 4.161 4.340 0.000 0.000 0.210 291 Q C 1.299 177.151 176.000 -0.246 0.000 0.982 291 Q CA 1.199 56.904 55.803 -0.164 0.000 0.884 291 Q CB -0.619 27.989 28.738 -0.217 0.000 0.933 291 Q HN 0.545 nan 8.270 nan 0.000 0.460 292 H N -1.469 117.387 119.070 -0.356 0.000 2.521 292 H HA -0.029 4.527 4.556 0.000 0.000 0.286 292 H C -0.178 175.136 175.328 -0.023 0.000 1.034 292 H CA 0.046 55.911 56.048 -0.304 0.000 1.278 292 H CB -0.418 29.218 29.762 -0.209 0.000 1.386 292 H HN 0.256 nan 8.280 nan 0.000 0.567 293 W N 1.939 123.101 121.300 -0.231 0.000 2.215 293 W HA 0.316 4.976 4.660 0.000 0.000 0.342 293 W C 0.061 176.693 176.519 0.187 0.000 1.237 293 W CA -0.204 57.128 57.345 -0.022 0.000 1.283 293 W CB 0.995 30.374 29.460 -0.135 0.000 1.131 293 W HN 0.098 nan 8.180 nan 0.000 0.606 294 Q N 2.480 122.605 119.800 0.542 0.000 2.263 294 Q HA 0.337 4.678 4.340 0.000 0.000 0.262 294 Q C -1.571 174.788 176.000 0.598 0.000 0.984 294 Q CA -0.850 55.241 55.803 0.479 0.000 0.813 294 Q CB 1.372 30.302 28.738 0.322 0.000 1.299 294 Q HN 0.457 nan 8.270 nan 0.000 0.428 295 L N 5.552 127.032 121.223 0.427 0.000 2.490 295 L HA 0.397 4.737 4.340 0.000 0.000 0.274 295 L C -0.878 176.308 176.870 0.526 0.000 1.201 295 L CA 0.901 55.976 54.840 0.391 0.000 0.869 295 L CB 0.213 42.425 42.059 0.255 0.000 1.123 295 L HN 0.836 nan 8.230 nan 0.000 0.484 296 H N 3.097 122.459 119.070 0.487 0.000 3.042 296 H HA 0.783 5.339 4.556 0.000 0.000 0.346 296 H C -1.818 173.536 175.328 0.044 0.000 1.294 296 H CA -0.803 55.434 56.048 0.315 0.000 1.141 296 H CB 0.959 30.814 29.762 0.156 0.000 1.872 296 H HN 0.806 nan 8.280 nan 0.000 0.541 297 A N 2.083 124.748 122.820 -0.258 0.000 2.365 297 A HA 0.522 4.842 4.320 0.000 0.000 0.318 297 A C -1.153 176.115 177.584 -0.527 0.000 1.091 297 A CA -0.742 50.818 52.037 -0.795 0.000 0.763 297 A CB 1.389 19.419 19.000 -1.616 0.000 1.248 297 A HN 0.752 nan 8.150 nan 0.000 0.442 298 H N 0.526 119.301 119.070 -0.492 0.000 2.492 298 H HA 0.543 5.100 4.556 0.000 0.000 0.345 298 H C -1.682 173.216 175.328 -0.715 0.000 1.136 298 H CA -0.169 55.612 56.048 -0.445 0.000 1.202 298 H CB 1.636 30.989 29.762 -0.682 0.000 1.524 298 H HN 0.526 nan 8.280 nan 0.000 0.506 299 F N 2.101 121.809 119.950 -0.404 0.000 2.460 299 F HA 0.220 4.747 4.527 0.000 0.000 0.341 299 F C -0.774 174.888 175.800 -0.230 0.000 1.130 299 F CA -0.675 57.131 58.000 -0.322 0.000 0.962 299 F CB 0.915 39.836 39.000 -0.132 0.000 1.171 299 F HN 0.380 nan 8.300 nan 0.000 0.436 300 Y N 4.007 124.329 120.300 0.037 0.000 2.686 300 Y HA 0.432 4.982 4.550 0.000 0.000 0.331 300 Y C -2.605 173.057 175.900 -0.397 0.000 0.996 300 Y CA -3.651 54.307 58.100 -0.236 0.000 1.293 300 Y CB 0.681 38.861 38.460 -0.467 0.000 1.092 300 Y HN 0.288 nan 8.280 nan 0.000 0.524 301 P HA 0.307 nan 4.420 nan 0.000 0.294 301 P C -2.205 174.964 177.300 -0.217 0.000 1.294 301 P CA -2.097 60.907 63.100 -0.159 0.000 0.827 301 P CB 2.138 33.865 31.700 0.045 0.000 0.992 302 P HA 0.034 nan 4.420 nan 0.000 0.234 302 P C 0.392 177.710 177.300 0.031 0.000 1.175 302 P CA 0.523 63.539 63.100 -0.140 0.000 0.801 302 P CB 0.561 32.091 31.700 -0.283 0.000 0.891 303 L N 0.350 121.530 121.223 -0.072 0.000 2.514 303 L HA -0.025 4.315 4.340 0.000 0.000 0.280 303 L C 1.790 178.877 176.870 0.362 0.000 1.223 303 L CA 0.013 54.897 54.840 0.073 0.000 0.864 303 L CB 0.347 42.443 42.059 0.062 0.000 1.118 303 L HN -0.039 nan 8.230 nan 0.000 0.494 304 L N 2.059 123.444 121.223 0.270 0.000 2.664 304 L HA 0.222 4.562 4.340 0.000 0.000 0.198 304 L C 1.822 178.926 176.870 0.391 0.000 1.057 304 L CA 0.927 55.972 54.840 0.343 0.000 0.871 304 L CB -0.020 42.142 42.059 0.172 0.000 1.364 304 L HN 0.477 nan 8.230 nan 0.000 0.483 305 R N -0.508 120.076 120.500 0.140 0.000 2.316 305 R HA 0.422 4.762 4.340 0.000 0.000 0.201 305 R C 0.112 176.279 176.300 -0.222 0.000 0.888 305 R CA 0.707 56.868 56.100 0.102 0.000 1.041 305 R CB 0.584 30.923 30.300 0.065 0.000 1.115 305 R HN 0.566 nan 8.270 nan 0.000 0.559 306 S N -2.771 112.558 115.700 -0.618 0.000 2.727 306 S HA 0.508 4.978 4.470 0.000 0.000 0.278 306 S C 0.218 174.254 174.600 -0.941 0.000 1.186 306 S CA -0.317 57.294 58.200 -0.982 0.000 0.836 306 S CB 0.784 63.770 63.200 -0.355 0.000 1.186 306 S HN -0.044 nan 8.310 nan 0.000 0.499 307 A N 0.309 122.773 122.820 -0.593 0.000 2.248 307 A HA 0.223 4.543 4.320 0.000 0.000 0.210 307 A C 1.621 179.120 177.584 -0.142 0.000 1.174 307 A CA 1.845 53.747 52.037 -0.225 0.000 0.750 307 A CB -1.347 17.617 19.000 -0.059 0.000 0.780 307 A HN 1.396 nan 8.150 nan 0.000 0.478 308 T N -5.254 109.201 114.554 -0.166 0.000 3.048 308 T HA 0.236 4.586 4.350 0.000 0.000 0.254 308 T C 0.206 174.863 174.700 -0.071 0.000 0.942 308 T CA 0.243 62.291 62.100 -0.085 0.000 0.931 308 T CB -0.275 68.563 68.868 -0.049 0.000 1.220 308 T HN -0.054 nan 8.240 nan 0.000 0.503 309 V N 3.729 123.586 119.914 -0.095 0.000 2.405 309 V HA 0.460 4.580 4.120 0.000 0.000 0.264 309 V C 0.412 176.475 176.094 -0.051 0.000 1.048 309 V CA -0.625 61.653 62.300 -0.036 0.000 0.966 309 V CB 0.254 32.063 31.823 -0.024 0.000 1.015 309 V HN 0.412 nan 8.190 nan 0.000 0.477 310 R N 4.801 125.263 120.500 -0.063 0.000 2.856 310 R HA 0.468 4.808 4.340 0.000 0.000 0.258 310 R C -0.401 175.808 176.300 -0.152 0.000 1.066 310 R CA -0.926 55.087 56.100 -0.145 0.000 1.045 310 R CB 1.530 31.651 30.300 -0.298 0.000 1.178 310 R HN 0.581 nan 8.270 nan 0.000 0.499 311 K N 2.439 122.794 120.400 -0.074 0.000 2.234 311 K HA 0.185 4.505 4.320 0.000 0.000 0.282 311 K C -1.415 175.123 176.600 -0.103 0.000 1.039 311 K CA -0.162 56.137 56.287 0.021 0.000 0.928 311 K CB 0.427 33.026 32.500 0.166 0.000 1.039 311 K HN 0.330 nan 8.250 nan 0.000 0.470 312 F N 3.891 123.891 119.950 0.083 0.000 2.411 312 F HA 0.366 4.893 4.527 0.000 0.000 0.352 312 F C 0.659 176.452 175.800 -0.013 0.000 1.123 312 F CA -0.665 57.377 58.000 0.070 0.000 1.044 312 F CB 1.551 40.578 39.000 0.045 0.000 1.135 312 F HN 0.290 nan 8.300 nan 0.000 0.461 313 M N 6.026 125.688 119.600 0.102 0.000 3.117 313 M HA 0.371 4.851 4.480 0.000 0.000 0.292 313 M C -0.846 175.476 176.300 0.037 0.000 1.357 313 M CA -0.369 54.895 55.300 -0.060 0.000 1.463 313 M CB -0.092 32.346 32.600 -0.270 0.000 1.105 313 M HN 0.514 nan 8.290 nan 0.000 0.553 314 V N -0.858 119.098 119.914 0.069 0.000 3.105 314 V HA 0.993 5.113 4.120 0.000 0.000 0.311 314 V C 0.762 176.881 176.094 0.041 0.000 1.282 314 V CA -0.085 62.249 62.300 0.057 0.000 1.065 314 V CB 0.607 32.477 31.823 0.079 0.000 1.136 314 V HN 0.752 nan 8.190 nan 0.000 0.469 315 G N -0.054 108.763 108.800 0.029 0.000 2.692 315 G HA2 -0.461 3.499 3.960 0.000 0.000 0.339 315 G HA3 -0.461 3.499 3.960 0.000 0.000 0.339 315 G C 0.680 175.609 174.900 0.049 0.000 1.226 315 G CA 1.967 47.091 45.100 0.040 0.000 0.979 315 G HN 1.812 nan 8.290 nan 0.000 0.549 316 Y N 2.499 122.784 120.300 -0.024 0.000 2.193 316 Y HA -0.103 4.447 4.550 0.000 0.000 0.285 316 Y C 2.993 178.873 175.900 -0.033 0.000 1.166 316 Y CA 2.889 60.973 58.100 -0.027 0.000 1.181 316 Y CB -0.227 38.217 38.460 -0.028 0.000 0.976 316 Y HN 0.662 nan 8.280 nan 0.000 0.520 317 E N -0.667 119.550 120.200 0.029 0.000 2.152 317 E HA -0.189 4.161 4.350 0.000 0.000 0.192 317 E C 2.101 178.622 176.600 -0.133 0.000 0.983 317 E CA 1.426 57.784 56.400 -0.071 0.000 0.818 317 E CB -0.191 29.491 29.700 -0.030 0.000 0.758 317 E HN 0.561 nan 8.360 nan 0.000 0.467 318 M N -0.001 119.542 119.600 -0.094 0.000 2.388 318 M HA -0.022 4.458 4.480 0.000 0.000 0.265 318 M C 1.658 177.887 176.300 -0.119 0.000 1.088 318 M CA 0.904 56.153 55.300 -0.085 0.000 1.134 318 M CB 0.259 32.833 32.600 -0.044 0.000 1.384 318 M HN 0.070 nan 8.290 nan 0.000 0.447 319 L N -1.102 120.023 121.223 -0.164 0.000 2.529 319 L HA 0.165 4.505 4.340 0.000 0.000 0.223 319 L C 1.685 178.385 176.870 -0.284 0.000 1.113 319 L CA 0.250 54.980 54.840 -0.183 0.000 0.861 319 L CB -0.147 41.831 42.059 -0.133 0.000 1.012 319 L HN 0.214 nan 8.230 nan 0.000 0.461 320 A N -0.328 122.217 122.820 -0.459 0.000 1.748 320 A HA 0.397 4.717 4.320 0.000 0.000 0.171 320 A C -0.161 177.211 177.584 -0.354 0.000 1.736 320 A CA 0.174 51.902 52.037 -0.514 0.000 1.179 320 A CB 0.585 18.893 19.000 -1.154 0.000 0.961 320 A HN 0.189 nan 8.150 nan 0.000 0.653 321 E N -0.834 119.113 120.200 -0.423 0.000 2.401 321 E HA 0.450 4.800 4.350 0.000 0.000 0.280 321 E C -1.379 175.200 176.600 -0.036 0.000 1.039 321 E CA -0.634 55.687 56.400 -0.132 0.000 0.814 321 E CB 0.612 30.308 29.700 -0.007 0.000 1.275 321 E HN 0.078 nan 8.360 nan 0.000 0.448 322 T N 1.814 116.348 114.554 -0.034 0.000 2.940 322 T HA 0.082 4.432 4.350 0.000 0.000 0.309 322 T C -0.322 174.387 174.700 0.014 0.000 1.056 322 T CA -0.112 61.955 62.100 -0.057 0.000 1.137 322 T CB 0.668 69.455 68.868 -0.136 0.000 0.976 322 T HN 0.376 nan 8.240 nan 0.000 0.547 323 Q N 2.148 121.947 119.800 -0.002 0.000 2.375 323 Q HA 0.454 4.794 4.340 0.000 0.000 0.271 323 Q C -1.090 174.874 176.000 -0.059 0.000 1.074 323 Q CA -0.939 54.864 55.803 0.001 0.000 0.808 323 Q CB 1.875 30.640 28.738 0.045 0.000 1.327 323 Q HN 0.888 nan 8.270 nan 0.000 0.441 324 R N 0.921 121.384 120.500 -0.063 0.000 2.725 324 R HA 0.434 4.774 4.340 0.000 0.000 0.277 324 R C -0.461 175.807 176.300 -0.053 0.000 0.987 324 R CA -0.482 55.577 56.100 -0.069 0.000 0.901 324 R CB 0.994 31.246 30.300 -0.079 0.000 1.207 324 R HN 0.548 nan 8.270 nan 0.000 0.463 325 D N 1.823 122.199 120.400 -0.040 0.000 2.369 325 D HA -0.031 4.609 4.640 0.000 0.000 0.231 325 D C 0.507 176.794 176.300 -0.022 0.000 0.967 325 D CA 0.152 54.138 54.000 -0.022 0.000 0.905 325 D CB 0.058 40.854 40.800 -0.006 0.000 1.044 325 D HN 0.294 nan 8.370 nan 0.000 0.487 326 L N 2.006 123.205 121.223 -0.040 0.000 2.331 326 L HA 0.354 4.694 4.340 0.000 0.000 0.278 326 L C 0.342 177.180 176.870 -0.055 0.000 1.106 326 L CA -0.249 54.562 54.840 -0.048 0.000 0.824 326 L CB 1.084 43.082 42.059 -0.101 0.000 1.142 326 L HN 0.238 nan 8.230 nan 0.000 0.443 327 T N 1.833 116.371 114.554 -0.026 0.000 2.828 327 T HA 0.432 4.783 4.350 0.000 0.000 0.290 327 T C 1.247 175.927 174.700 -0.034 0.000 1.019 327 T CA -0.141 61.948 62.100 -0.018 0.000 1.031 327 T CB 1.179 70.061 68.868 0.023 0.000 1.001 327 T HN 0.759 nan 8.240 nan 0.000 0.531 328 A N 0.829 123.625 122.820 -0.040 0.000 1.933 328 A HA -0.038 4.282 4.320 0.000 0.000 0.218 328 A C 2.174 179.760 177.584 0.003 0.000 1.175 328 A CA 1.657 53.675 52.037 -0.032 0.000 0.628 328 A CB -1.013 17.949 19.000 -0.063 0.000 0.814 328 A HN 0.922 nan 8.150 nan 0.000 0.444 329 E N 0.055 120.265 120.200 0.016 0.000 2.106 329 E HA -0.169 4.181 4.350 0.000 0.000 0.192 329 E C 2.220 178.837 176.600 0.028 0.000 0.984 329 E CA 1.521 57.939 56.400 0.030 0.000 0.806 329 E CB -0.258 29.465 29.700 0.038 0.000 0.750 329 E HN 0.765 nan 8.360 nan 0.000 0.458 330 Q N -0.175 119.639 119.800 0.023 0.000 2.123 330 Q HA 0.003 4.343 4.340 0.000 0.000 0.199 330 Q C 2.214 178.252 176.000 0.063 0.000 0.966 330 Q CA 1.160 56.984 55.803 0.035 0.000 0.845 330 Q CB -0.126 28.628 28.738 0.026 0.000 0.907 330 Q HN 0.289 nan 8.270 nan 0.000 0.439 331 A N 1.279 124.119 122.820 0.035 0.000 1.898 331 A HA -0.095 4.225 4.320 0.000 0.000 0.216 331 A C 2.300 180.006 177.584 0.202 0.000 1.181 331 A CA 1.544 53.642 52.037 0.103 0.000 0.620 331 A CB -0.690 18.275 19.000 -0.059 0.000 0.819 331 A HN 0.379 nan 8.150 nan 0.000 0.442 332 A N -0.163 122.718 122.820 0.102 0.000 1.898 332 A HA -0.167 4.153 4.320 0.000 0.000 0.216 332 A C 2.043 179.650 177.584 0.038 0.000 1.181 332 A CA 1.755 53.828 52.037 0.061 0.000 0.620 332 A CB -0.560 18.456 19.000 0.026 0.000 0.819 332 A HN 0.698 nan 8.150 nan 0.000 0.442 333 E N 0.257 120.481 120.200 0.040 0.000 2.085 333 E HA -0.261 4.090 4.350 0.000 0.000 0.194 333 E C 2.116 178.731 176.600 0.025 0.000 0.994 333 E CA 1.386 57.800 56.400 0.023 0.000 0.801 333 E CB -0.175 29.540 29.700 0.025 0.000 0.743 333 E HN 0.627 nan 8.360 nan 0.000 0.453 334 R N 0.263 120.805 120.500 0.071 0.000 2.096 334 R HA -0.109 4.231 4.340 0.000 0.000 0.235 334 R C 2.573 178.849 176.300 -0.039 0.000 1.127 334 R CA 1.023 57.158 56.100 0.058 0.000 0.968 334 R CB -0.693 29.703 30.300 0.159 0.000 0.861 334 R HN 0.299 nan 8.270 nan 0.000 0.440 335 L N 0.580 121.782 121.223 -0.036 0.000 2.156 335 L HA -0.014 4.326 4.340 0.000 0.000 0.208 335 L C 2.753 179.535 176.870 -0.145 0.000 1.095 335 L CA 1.008 55.755 54.840 -0.155 0.000 0.770 335 L CB -0.203 41.770 42.059 -0.144 0.000 0.914 335 L HN 0.104 nan 8.230 nan 0.000 0.439 336 R N -0.454 119.992 120.500 -0.089 0.000 2.148 336 R HA -0.026 4.315 4.340 0.000 0.000 0.223 336 R C 2.213 178.468 176.300 -0.075 0.000 1.088 336 R CA 0.961 57.012 56.100 -0.081 0.000 0.985 336 R CB -0.191 30.077 30.300 -0.053 0.000 0.880 336 R HN 0.296 nan 8.270 nan 0.000 0.451 337 A N 1.001 123.779 122.820 -0.070 0.000 2.119 337 A HA -0.008 4.312 4.320 0.000 0.000 0.217 337 A C 1.205 178.742 177.584 -0.078 0.000 1.153 337 A CA 0.557 52.556 52.037 -0.063 0.000 0.692 337 A CB -0.230 18.742 19.000 -0.046 0.000 0.799 337 A HN 0.151 nan 8.150 nan 0.000 0.458 338 V N -3.150 116.698 119.914 -0.110 0.000 3.234 338 V HA 0.658 4.778 4.120 0.000 0.000 0.317 338 V C 0.544 176.579 176.094 -0.098 0.000 1.081 338 V CA -0.459 61.772 62.300 -0.114 0.000 1.037 338 V CB 1.074 32.797 31.823 -0.167 0.000 1.148 338 V HN 0.179 nan 8.190 nan 0.000 0.453 339 S N 0.514 116.165 115.700 -0.081 0.000 2.603 339 S HA 0.208 4.678 4.470 0.000 0.000 0.268 339 S C 0.479 175.033 174.600 -0.076 0.000 1.317 339 S CA 0.205 58.367 58.200 -0.063 0.000 1.012 339 S CB 0.627 63.803 63.200 -0.039 0.000 0.926 339 S HN 1.117 nan 8.310 nan 0.000 0.539 340 D N 2.133 122.493 120.400 -0.066 0.000 2.388 340 D HA 0.187 4.827 4.640 0.000 0.000 0.221 340 D C -0.036 176.238 176.300 -0.043 0.000 1.133 340 D CA -0.030 53.925 54.000 -0.074 0.000 0.831 340 D CB -0.400 40.349 40.800 -0.086 0.000 0.962 340 D HN 0.395 nan 8.370 nan 0.000 0.502 341 I N 1.234 121.790 120.570 -0.024 0.000 2.362 341 I HA 0.107 4.277 4.170 0.000 0.000 0.289 341 I C 0.432 176.564 176.117 0.026 0.000 0.994 341 I CA -0.997 60.304 61.300 0.003 0.000 1.158 341 I CB 1.353 39.354 38.000 0.002 0.000 1.315 341 I HN 0.055 nan 8.210 nan 0.000 0.451 342 H N 6.567 125.599 119.070 -0.064 0.000 3.115 342 H HA -0.108 4.448 4.556 0.000 0.000 0.324 342 H C 0.849 176.120 175.328 -0.095 0.000 1.007 342 H CA 0.757 56.738 56.048 -0.111 0.000 1.385 342 H CB 0.759 30.403 29.762 -0.198 0.000 1.351 342 H HN 0.627 nan 8.280 nan 0.000 0.592 343 F N 3.819 123.570 119.950 -0.333 0.000 2.346 343 F HA -0.114 4.413 4.527 0.000 0.000 0.301 343 F C 1.792 177.608 175.800 0.027 0.000 1.070 343 F CA 0.861 58.773 58.000 -0.148 0.000 1.407 343 F CB -0.327 38.558 39.000 -0.192 0.000 1.072 343 F HN 0.331 nan 8.300 nan 0.000 0.543 344 R N 0.321 120.769 120.500 -0.088 0.000 2.312 344 R HA 0.118 4.458 4.340 0.000 0.000 0.205 344 R C 1.320 177.648 176.300 0.046 0.000 0.904 344 R CA 0.507 56.627 56.100 0.035 0.000 1.052 344 R CB -0.113 30.159 30.300 -0.047 0.000 1.014 344 R HN 0.462 nan 8.270 nan 0.000 0.503 345 E N -0.074 120.159 120.200 0.056 0.000 2.476 345 E HA 0.120 4.470 4.350 0.000 0.000 0.199 345 E C 0.067 176.687 176.600 0.033 0.000 1.021 345 E CA -0.088 56.327 56.400 0.025 0.000 0.907 345 E CB 0.753 30.462 29.700 0.014 0.000 0.974 345 E HN 0.039 nan 8.360 nan 0.000 0.489 346 S N 0.000 115.731 115.700 0.052 0.000 2.498 346 S HA 0.000 4.470 4.470 0.000 0.000 0.327 346 S CA 0.000 58.228 58.200 0.046 0.000 1.107 346 S CB 0.000 63.235 63.200 0.059 0.000 0.593 346 S HN 0.000 nan 8.310 nan 0.000 0.517