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 2q8k_1_A DATA FIRST_RESID 7 DATA SEQUENCE QQEQTIAEDL VVTKYKMGGD IANRVLRSLV EASSSGVSVL SLCEKGDAMI DATA SEQUENCE MEETGKIFKK EKEMKKGIAF PTSISVNNCV CHFSPLKSDQ DYILKEGDLV DATA SEQUENCE KIDLGVHVDG FIANVAHTFV VDVAQGTQVT GRKADVIKAA HLCAEAALRL DATA SEQUENCE VKPGNQNTQV TEAWNKVAHS FNCTPIEGML SHQLKQHVID GEKTIIQNPT DATA SEQUENCE DQQKKDHEKA EFEVHEVYAV DVLVSSGEGK AKDAGQRTTI YKRDPSKQYG DATA SEQUENCE LKMKTSRAFF SEVERRFDAM PFTLRAFXXE KKARMGVVEC AKHELLQPFN DATA SEQUENCE VLYEKEGEFV AQFKFTVLLM PNGPMRITSG PFEPDLYKSE MEVQDAELKA DATA SEQUENCE LLQSSA 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.017 176.000 0.028 0.000 1.003 7 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 7 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 8 Q N 1.000 120.818 119.800 0.030 0.000 2.403 8 Q HA 0.119 4.457 4.340 -0.003 0.000 0.203 8 Q C -0.141 175.886 176.000 0.045 0.000 0.932 8 Q CA 0.378 56.201 55.803 0.033 0.000 0.945 8 Q CB 0.304 29.060 28.738 0.029 0.000 1.045 8 Q HN 0.344 nan 8.270 nan 0.000 0.511 9 E N 1.516 121.745 120.200 0.049 0.000 2.465 9 E HA -0.047 4.301 4.350 -0.003 0.000 0.260 9 E C -0.607 176.041 176.600 0.079 0.000 0.980 9 E CA 0.124 56.563 56.400 0.065 0.000 0.927 9 E CB 0.490 30.229 29.700 0.065 0.000 0.934 9 E HN 0.142 nan 8.360 nan 0.000 0.459 10 Q N 2.917 122.792 119.800 0.125 0.000 2.294 10 Q HA 0.190 4.528 4.340 -0.003 0.000 0.257 10 Q C -0.141 175.985 176.000 0.210 0.000 0.955 10 Q CA -0.217 55.688 55.803 0.171 0.000 0.936 10 Q CB 1.497 30.415 28.738 0.301 0.000 1.188 10 Q HN 0.583 nan 8.270 nan 0.000 0.420 11 T N -1.892 112.713 114.554 0.086 0.000 2.888 11 T HA 0.466 4.814 4.350 -0.003 0.000 0.288 11 T C 0.914 175.598 174.700 -0.028 0.000 1.063 11 T CA -0.953 61.184 62.100 0.061 0.000 1.010 11 T CB 0.615 69.479 68.868 -0.006 0.000 1.214 11 T HN 0.635 nan 8.240 nan 0.000 0.533 12 I N -0.760 119.806 120.570 -0.007 0.000 3.334 12 I HA 0.293 4.461 4.170 -0.003 0.000 0.282 12 I C 2.153 178.220 176.117 -0.082 0.000 1.313 12 I CA 0.383 61.671 61.300 -0.020 0.000 1.396 12 I CB -0.755 37.255 38.000 0.017 0.000 1.054 12 I HN 0.658 nan 8.210 nan 0.000 0.495 13 A N 1.181 123.802 122.820 -0.332 0.000 2.070 13 A HA -0.082 4.236 4.320 -0.003 0.000 0.220 13 A C 1.007 178.505 177.584 -0.143 0.000 1.159 13 A CA 0.947 52.735 52.037 -0.415 0.000 0.656 13 A CB -0.508 18.131 19.000 -0.603 0.000 0.800 13 A HN 0.680 nan 8.150 nan 0.000 0.453 14 E N -0.341 119.794 120.200 -0.108 0.000 2.174 14 E HA 0.221 4.569 4.350 -0.003 0.000 0.282 14 E C -0.135 176.432 176.600 -0.054 0.000 0.992 14 E CA -0.388 55.972 56.400 -0.066 0.000 0.803 14 E CB 1.315 30.977 29.700 -0.063 0.000 1.090 14 E HN 0.280 nan 8.360 nan 0.000 0.396 15 D N 2.367 122.751 120.400 -0.026 0.000 2.149 15 D HA -0.197 4.441 4.640 -0.003 0.000 0.198 15 D C 1.531 177.820 176.300 -0.018 0.000 0.990 15 D CA 0.935 54.929 54.000 -0.011 0.000 0.839 15 D CB 0.195 40.998 40.800 0.004 0.000 0.948 15 D HN 0.388 nan 8.370 nan 0.000 0.460 16 L N -0.281 120.926 121.223 -0.025 0.000 2.131 16 L HA -0.081 4.257 4.340 -0.003 0.000 0.210 16 L C 2.134 178.933 176.870 -0.118 0.000 1.092 16 L CA 1.222 56.049 54.840 -0.021 0.000 0.759 16 L CB -0.410 41.651 42.059 0.002 0.000 0.903 16 L HN -0.005 nan 8.230 nan 0.000 0.435 17 V N -1.495 118.285 119.914 -0.223 0.000 2.358 17 V HA -0.236 3.882 4.120 -0.003 0.000 0.246 17 V C 2.491 178.422 176.094 -0.272 0.000 1.047 17 V CA 1.504 63.484 62.300 -0.533 0.000 1.035 17 V CB -0.421 31.074 31.823 -0.546 0.000 0.658 17 V HN 0.303 nan 8.190 nan 0.000 0.452 18 V N 0.011 119.884 119.914 -0.068 0.000 2.332 18 V HA -0.309 3.809 4.120 -0.003 0.000 0.248 18 V C 2.590 178.724 176.094 0.067 0.000 1.055 18 V CA 2.709 65.037 62.300 0.046 0.000 1.038 18 V CB -1.100 30.738 31.823 0.025 0.000 0.651 18 V HN 0.611 nan 8.190 nan 0.000 0.450 19 T N -0.407 114.168 114.554 0.034 0.000 2.684 19 T HA -0.240 4.108 4.350 -0.003 0.000 0.267 19 T C 1.939 176.709 174.700 0.117 0.000 1.036 19 T CA 1.736 63.885 62.100 0.081 0.000 1.148 19 T CB -0.243 68.685 68.868 0.099 0.000 0.863 19 T HN 0.491 nan 8.240 nan 0.000 0.436 20 K N -0.134 120.288 120.400 0.037 0.000 2.057 20 K HA -0.089 4.229 4.320 -0.003 0.000 0.207 20 K C 2.126 178.741 176.600 0.025 0.000 1.049 20 K CA 1.351 57.643 56.287 0.008 0.000 0.931 20 K CB -0.294 32.100 32.500 -0.176 0.000 0.714 20 K HN 0.356 nan 8.250 nan 0.000 0.440 21 Y N 1.548 121.837 120.300 -0.019 0.000 2.145 21 Y HA -0.198 4.350 4.550 -0.003 0.000 0.286 21 Y C 2.154 178.094 175.900 0.066 0.000 1.145 21 Y CA 1.437 59.565 58.100 0.046 0.000 1.148 21 Y CB -0.069 38.395 38.460 0.007 0.000 0.981 21 Y HN -0.035 nan 8.280 nan 0.000 0.507 22 K N -0.525 120.009 120.400 0.224 0.000 2.057 22 K HA -0.196 4.122 4.320 -0.003 0.000 0.207 22 K C 2.054 178.733 176.600 0.132 0.000 1.049 22 K CA 1.831 58.207 56.287 0.149 0.000 0.931 22 K CB -0.272 32.290 32.500 0.104 0.000 0.714 22 K HN 0.334 nan 8.250 nan 0.000 0.440 23 M N -0.227 119.456 119.600 0.139 0.000 2.175 23 M HA -0.076 4.402 4.480 -0.003 0.000 0.264 23 M C 2.364 178.739 176.300 0.126 0.000 1.063 23 M CA 1.644 57.022 55.300 0.130 0.000 1.119 23 M CB -0.449 32.257 32.600 0.176 0.000 1.377 23 M HN 0.315 nan 8.290 nan 0.000 0.415 24 G N 0.049 108.932 108.800 0.138 0.000 2.408 24 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.217 24 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.217 24 G C 1.525 176.504 174.900 0.131 0.000 1.150 24 G CA 0.911 46.084 45.100 0.123 0.000 0.776 24 G HN 0.552 nan 8.290 nan 0.000 0.542 25 G N 0.882 109.774 108.800 0.154 0.000 2.418 25 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.217 25 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.217 25 G C 1.459 176.422 174.900 0.105 0.000 1.158 25 G CA 1.289 46.473 45.100 0.141 0.000 0.771 25 G HN 0.318 nan 8.290 nan 0.000 0.545 26 D N 0.657 121.112 120.400 0.091 0.000 2.123 26 D HA -0.085 4.553 4.640 -0.003 0.000 0.196 26 D C 2.542 178.878 176.300 0.060 0.000 0.992 26 D CA 0.571 54.610 54.000 0.066 0.000 0.833 26 D CB -0.183 40.650 40.800 0.055 0.000 0.954 26 D HN 0.385 nan 8.370 nan 0.000 0.455 27 I N 1.108 121.718 120.570 0.067 0.000 2.202 27 I HA -0.239 3.929 4.170 -0.003 0.000 0.242 27 I C 2.517 178.673 176.117 0.065 0.000 1.091 27 I CA 0.993 62.328 61.300 0.059 0.000 1.368 27 I CB -0.248 37.787 38.000 0.057 0.000 1.058 27 I HN -0.081 nan 8.210 nan 0.000 0.410 28 A N 1.036 123.906 122.820 0.083 0.000 1.908 28 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 28 A C 2.071 179.704 177.584 0.081 0.000 1.181 28 A CA 2.112 54.205 52.037 0.093 0.000 0.627 28 A CB -0.728 18.342 19.000 0.117 0.000 0.818 28 A HN 0.408 nan 8.150 nan 0.000 0.445 29 N N -0.597 118.148 118.700 0.074 0.000 2.120 29 N HA -0.156 4.582 4.740 -0.003 0.000 0.188 29 N C 1.855 177.385 175.510 0.033 0.000 1.024 29 N CA 1.532 54.614 53.050 0.055 0.000 0.852 29 N CB -0.456 38.062 38.487 0.050 0.000 1.003 29 N HN 0.663 nan 8.380 nan 0.000 0.424 30 R N 0.688 121.208 120.500 0.034 0.000 2.066 30 R HA -0.008 4.330 4.340 -0.003 0.000 0.232 30 R C 1.815 178.128 176.300 0.023 0.000 1.131 30 R CA 0.964 57.077 56.100 0.021 0.000 0.955 30 R CB -0.182 30.131 30.300 0.023 0.000 0.851 30 R HN -0.037 nan 8.270 nan 0.000 0.432 31 V N 1.678 121.614 119.914 0.037 0.000 2.295 31 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 31 V C 2.346 178.467 176.094 0.045 0.000 1.049 31 V CA 1.623 63.948 62.300 0.042 0.000 1.024 31 V CB -0.606 31.249 31.823 0.053 0.000 0.648 31 V HN 0.366 nan 8.190 nan 0.000 0.447 32 L N 0.500 121.755 121.223 0.054 0.000 2.013 32 L HA -0.206 4.131 4.340 -0.003 0.000 0.212 32 L C 2.571 179.448 176.870 0.011 0.000 1.073 32 L CA 2.039 56.914 54.840 0.059 0.000 0.753 32 L CB -0.657 41.446 42.059 0.073 0.000 0.890 32 L HN 0.173 nan 8.230 nan 0.000 0.432 33 R N -0.985 119.504 120.500 -0.019 0.000 2.096 33 R HA -0.099 4.239 4.340 -0.003 0.000 0.235 33 R C 2.291 178.561 176.300 -0.050 0.000 1.127 33 R CA 1.423 57.487 56.100 -0.060 0.000 0.968 33 R CB -0.458 29.809 30.300 -0.055 0.000 0.861 33 R HN 0.407 nan 8.270 nan 0.000 0.440 34 S N 0.965 116.655 115.700 -0.017 0.000 2.382 34 S HA -0.066 4.402 4.470 -0.003 0.000 0.228 34 S C 1.891 176.489 174.600 -0.002 0.000 1.027 34 S CA 0.991 59.186 58.200 -0.008 0.000 0.991 34 S CB -0.117 63.087 63.200 0.008 0.000 0.823 34 S HN 0.212 nan 8.310 nan 0.000 0.469 35 L N 0.882 122.115 121.223 0.017 0.000 2.093 35 L HA -0.051 4.287 4.340 -0.003 0.000 0.208 35 L C 2.321 179.199 176.870 0.014 0.000 1.085 35 L CA 0.718 55.587 54.840 0.048 0.000 0.755 35 L CB -0.696 41.420 42.059 0.095 0.000 0.904 35 L HN 0.189 nan 8.230 nan 0.000 0.435 36 V N 0.111 119.970 119.914 -0.092 0.000 2.287 36 V HA -0.323 3.795 4.120 -0.003 0.000 0.248 36 V C 2.487 178.416 176.094 -0.275 0.000 1.053 36 V CA 2.121 64.188 62.300 -0.389 0.000 1.027 36 V CB -0.479 31.050 31.823 -0.491 0.000 0.646 36 V HN 0.510 nan 8.190 nan 0.000 0.447 37 E N 0.183 120.296 120.200 -0.145 0.000 2.110 37 E HA -0.207 4.140 4.350 -0.003 0.000 0.193 37 E C 2.031 178.616 176.600 -0.026 0.000 0.988 37 E CA 1.271 57.623 56.400 -0.080 0.000 0.804 37 E CB -0.194 29.474 29.700 -0.052 0.000 0.745 37 E HN 0.593 nan 8.360 nan 0.000 0.458 38 A N 0.097 122.917 122.820 0.001 0.000 2.206 38 A HA 0.068 4.386 4.320 -0.003 0.000 0.211 38 A C 1.132 178.763 177.584 0.078 0.000 1.158 38 A CA 0.206 52.266 52.037 0.039 0.000 0.761 38 A CB 0.255 19.282 19.000 0.046 0.000 0.801 38 A HN 0.066 nan 8.150 nan 0.000 0.473 39 S N 1.514 117.278 115.700 0.107 0.000 3.489 39 S HA 0.373 4.841 4.470 -0.003 0.000 0.227 39 S C 0.290 175.024 174.600 0.222 0.000 1.360 39 S CA -0.045 58.288 58.200 0.220 0.000 0.934 39 S CB -0.181 63.285 63.200 0.444 0.000 1.410 39 S HN 0.629 nan 8.310 nan 0.000 0.483 40 S N 1.122 116.908 115.700 0.143 0.000 2.726 40 S HA 0.670 5.138 4.470 -0.003 0.000 0.308 40 S C 0.173 174.829 174.600 0.094 0.000 1.115 40 S CA -0.939 57.330 58.200 0.115 0.000 0.965 40 S CB 0.973 64.218 63.200 0.075 0.000 1.145 40 S HN 0.518 nan 8.310 nan 0.000 0.532 41 S N -0.229 115.514 115.700 0.072 0.000 2.558 41 S HA 0.451 4.919 4.470 -0.003 0.000 0.293 41 S C 1.310 175.928 174.600 0.031 0.000 1.292 41 S CA 0.020 58.249 58.200 0.048 0.000 1.063 41 S CB -0.428 62.794 63.200 0.036 0.000 0.831 41 S HN 2.494 nan 8.310 nan 0.000 0.499 42 G N 1.226 110.032 108.800 0.009 0.000 2.195 42 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.246 42 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.246 42 G C 0.041 174.946 174.900 0.008 0.000 0.984 42 G CA -0.100 44.998 45.100 -0.003 0.000 0.633 42 G HN 1.167 nan 8.290 nan 0.000 0.525 43 V N 1.512 121.446 119.914 0.033 0.000 2.583 43 V HA 0.597 4.715 4.120 -0.003 0.000 0.287 43 V C 1.160 177.289 176.094 0.059 0.000 1.051 43 V CA 0.383 62.715 62.300 0.054 0.000 1.010 43 V CB 1.666 33.538 31.823 0.082 0.000 0.988 43 V HN 0.650 nan 8.190 nan 0.000 0.478 44 S N 3.691 119.429 115.700 0.063 0.000 2.505 44 S HA 0.156 4.624 4.470 -0.003 0.000 0.276 44 S C 1.009 175.687 174.600 0.131 0.000 1.274 44 S CA -0.593 57.656 58.200 0.080 0.000 1.053 44 S CB 1.228 64.468 63.200 0.066 0.000 0.919 44 S HN 0.463 nan 8.310 nan 0.000 0.490 45 V N 6.173 126.206 119.914 0.199 0.000 2.343 45 V HA -0.142 3.976 4.120 -0.003 0.000 0.247 45 V C 2.346 178.541 176.094 0.168 0.000 1.051 45 V CA 1.981 64.432 62.300 0.252 0.000 1.036 45 V CB -0.897 31.190 31.823 0.440 0.000 0.654 45 V HN 0.888 nan 8.190 nan 0.000 0.451 46 L N 0.198 121.503 121.223 0.137 0.000 2.013 46 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 46 L C 2.498 179.402 176.870 0.057 0.000 1.073 46 L CA 2.407 57.285 54.840 0.063 0.000 0.753 46 L CB -0.802 41.290 42.059 0.055 0.000 0.890 46 L HN 0.281 nan 8.230 nan 0.000 0.432 47 S N -0.581 115.161 115.700 0.070 0.000 2.368 47 S HA -0.139 4.329 4.470 -0.003 0.000 0.225 47 S C 1.908 176.546 174.600 0.064 0.000 1.030 47 S CA 1.683 59.919 58.200 0.059 0.000 0.999 47 S CB -0.444 62.792 63.200 0.059 0.000 0.844 47 S HN 0.480 nan 8.310 nan 0.000 0.459 48 L N 0.505 121.780 121.223 0.087 0.000 2.056 48 L HA -0.139 4.199 4.340 -0.003 0.000 0.207 48 L C 2.563 179.481 176.870 0.080 0.000 1.078 48 L CA 0.813 55.710 54.840 0.095 0.000 0.749 48 L CB -0.685 41.454 42.059 0.133 0.000 0.901 48 L HN 0.411 nan 8.230 nan 0.000 0.433 49 C N -0.073 119.268 119.300 0.069 0.000 2.432 49 C HA -0.134 4.324 4.460 -0.003 0.000 0.277 49 C C 2.655 177.662 174.990 0.029 0.000 1.249 49 C CA 0.623 59.666 59.018 0.041 0.000 1.725 49 C CB -0.742 26.998 27.740 0.000 0.000 2.028 49 C HN 0.515 nan 8.230 nan 0.000 0.477 50 E N 0.800 121.016 120.200 0.027 0.000 2.077 50 E HA -0.249 4.099 4.350 -0.003 0.000 0.193 50 E C 2.185 178.802 176.600 0.029 0.000 0.989 50 E CA 1.123 57.537 56.400 0.024 0.000 0.800 50 E CB -0.219 29.495 29.700 0.024 0.000 0.746 50 E HN 0.611 nan 8.360 nan 0.000 0.452 51 K N 0.639 121.062 120.400 0.038 0.000 2.026 51 K HA -0.150 4.168 4.320 -0.003 0.000 0.208 51 K C 2.243 178.867 176.600 0.040 0.000 1.048 51 K CA 1.576 57.886 56.287 0.038 0.000 0.929 51 K CB -0.358 32.169 32.500 0.044 0.000 0.713 51 K HN 0.150 nan 8.250 nan 0.000 0.439 52 G N 1.040 109.869 108.800 0.049 0.000 2.459 52 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.217 52 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.217 52 G C 1.036 175.962 174.900 0.043 0.000 1.183 52 G CA 1.339 46.470 45.100 0.053 0.000 0.776 52 G HN 0.363 nan 8.290 nan 0.000 0.552 53 D N 0.873 121.294 120.400 0.034 0.000 2.117 53 D HA -0.003 4.635 4.640 -0.003 0.000 0.197 53 D C 2.821 179.137 176.300 0.026 0.000 0.987 53 D CA 1.242 55.258 54.000 0.027 0.000 0.829 53 D CB -0.536 40.273 40.800 0.015 0.000 0.961 53 D HN 0.304 nan 8.370 nan 0.000 0.460 54 A N 0.542 123.376 122.820 0.024 0.000 1.933 54 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 54 A C 2.194 179.790 177.584 0.020 0.000 1.175 54 A CA 1.373 53.422 52.037 0.020 0.000 0.628 54 A CB -0.574 18.437 19.000 0.018 0.000 0.814 54 A HN 0.200 nan 8.150 nan 0.000 0.444 55 M N -0.651 118.964 119.600 0.025 0.000 2.132 55 M HA -0.075 4.403 4.480 -0.003 0.000 0.263 55 M C 1.918 178.232 176.300 0.025 0.000 1.065 55 M CA 1.565 56.880 55.300 0.024 0.000 1.122 55 M CB -0.293 32.324 32.600 0.029 0.000 1.365 55 M HN 0.449 nan 8.290 nan 0.000 0.411 56 I N -0.027 120.560 120.570 0.030 0.000 2.179 56 I HA -0.350 3.818 4.170 -0.003 0.000 0.242 56 I C 2.301 178.427 176.117 0.014 0.000 1.088 56 I CA 1.052 62.369 61.300 0.028 0.000 1.357 56 I CB -0.357 37.666 38.000 0.039 0.000 1.051 56 I HN 0.352 nan 8.210 nan 0.000 0.409 57 M N -0.128 119.479 119.600 0.013 0.000 2.132 57 M HA -0.207 4.271 4.480 -0.003 0.000 0.263 57 M C 2.229 178.530 176.300 0.002 0.000 1.065 57 M CA 1.610 56.911 55.300 0.003 0.000 1.122 57 M CB -1.313 31.291 32.600 0.006 0.000 1.365 57 M HN 0.279 nan 8.290 nan 0.000 0.411 58 E N 0.481 120.685 120.200 0.007 0.000 2.072 58 E HA -0.180 4.168 4.350 -0.003 0.000 0.191 58 E C 1.807 178.412 176.600 0.008 0.000 0.985 58 E CA 1.205 57.608 56.400 0.006 0.000 0.801 58 E CB 0.185 29.890 29.700 0.008 0.000 0.750 58 E HN 0.563 nan 8.360 nan 0.000 0.452 59 E N -0.418 119.789 120.200 0.012 0.000 2.072 59 E HA -0.125 4.223 4.350 -0.003 0.000 0.190 59 E C 2.249 178.861 176.600 0.019 0.000 0.982 59 E CA 1.578 57.987 56.400 0.016 0.000 0.803 59 E CB -0.056 29.657 29.700 0.021 0.000 0.755 59 E HN 0.419 nan 8.360 nan 0.000 0.453 60 T N -1.257 113.304 114.554 0.013 0.000 2.867 60 T HA -0.076 4.272 4.350 -0.003 0.000 0.268 60 T C 2.080 176.793 174.700 0.021 0.000 1.057 60 T CA 1.030 63.138 62.100 0.013 0.000 1.136 60 T CB -0.597 68.250 68.868 -0.036 0.000 0.874 60 T HN 0.191 nan 8.240 nan 0.000 0.466 61 G N 1.378 110.184 108.800 0.009 0.000 2.470 61 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.220 61 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.220 61 G C 1.595 176.505 174.900 0.018 0.000 1.121 61 G CA 0.330 45.436 45.100 0.011 0.000 0.766 61 G HN 0.542 nan 8.290 nan 0.000 0.553 62 K N -0.252 120.158 120.400 0.016 0.000 2.393 62 K HA 0.248 4.566 4.320 -0.003 0.000 0.193 62 K C 0.782 177.381 176.600 -0.001 0.000 1.026 62 K CA -0.075 56.215 56.287 0.005 0.000 1.064 62 K CB 0.207 32.707 32.500 -0.001 0.000 0.833 62 K HN 0.563 nan 8.250 nan 0.000 0.521 63 I N -3.474 117.113 120.570 0.028 0.000 2.750 63 I HA 0.332 4.500 4.170 -0.003 0.000 0.308 63 I C -0.484 175.703 176.117 0.117 0.000 1.016 63 I CA -1.025 60.277 61.300 0.003 0.000 1.098 63 I CB 0.780 38.801 38.000 0.036 0.000 1.279 63 I HN -0.006 nan 8.210 nan 0.000 0.454 64 F N 1.395 121.343 119.950 -0.004 0.000 3.048 64 F HA -0.231 4.295 4.527 -0.002 0.000 0.269 64 F C 1.434 177.232 175.800 -0.004 0.000 0.960 64 F CA 0.848 58.847 58.000 -0.001 0.000 0.909 64 F CB -1.517 37.485 39.000 0.003 0.000 0.837 64 F HN 0.636 nan 8.300 nan 0.000 0.768 65 K N 0.048 120.493 120.400 0.074 0.000 2.097 65 K HA -0.175 4.143 4.320 -0.003 0.000 0.206 65 K C 1.833 178.463 176.600 0.051 0.000 1.049 65 K CA 1.690 58.007 56.287 0.050 0.000 0.933 65 K CB -0.116 32.391 32.500 0.012 0.000 0.717 65 K HN 0.426 nan 8.250 nan 0.000 0.442 66 K N 0.844 121.274 120.400 0.050 0.000 2.283 66 K HA -0.083 4.235 4.320 -0.003 0.000 0.202 66 K C 0.083 176.721 176.600 0.063 0.000 1.048 66 K CA 0.779 57.093 56.287 0.045 0.000 0.948 66 K CB 0.157 32.677 32.500 0.033 0.000 0.742 66 K HN 0.017 nan 8.250 nan 0.000 0.458 67 E N 1.275 121.537 120.200 0.103 0.000 1.964 67 E HA 0.029 4.377 4.350 -0.003 0.000 0.264 67 E C 0.167 176.803 176.600 0.060 0.000 1.120 67 E CA 0.001 56.456 56.400 0.091 0.000 1.061 67 E CB 0.597 30.376 29.700 0.132 0.000 1.190 67 E HN -0.005 nan 8.360 nan 0.000 0.459 68 K N 1.237 121.659 120.400 0.037 0.000 2.281 68 K HA -0.161 4.157 4.320 -0.003 0.000 0.203 68 K C 0.586 177.191 176.600 0.009 0.000 1.046 68 K CA 1.018 57.318 56.287 0.021 0.000 0.938 68 K CB 0.221 32.727 32.500 0.011 0.000 0.737 68 K HN 0.453 nan 8.250 nan 0.000 0.458 69 E N 0.210 120.414 120.200 0.007 0.000 2.479 69 E HA 0.084 4.432 4.350 -0.003 0.000 0.193 69 E C 0.546 177.141 176.600 -0.007 0.000 1.049 69 E CA -0.318 56.079 56.400 -0.005 0.000 0.870 69 E CB 0.198 29.893 29.700 -0.007 0.000 0.944 69 E HN 0.185 nan 8.360 nan 0.000 0.492 70 M N 2.295 121.894 119.600 -0.002 0.000 2.217 70 M HA 0.088 4.566 4.480 -0.003 0.000 0.352 70 M C -0.570 175.721 176.300 -0.014 0.000 1.376 70 M CA 0.164 55.453 55.300 -0.019 0.000 1.107 70 M CB 0.407 32.976 32.600 -0.051 0.000 1.723 70 M HN -0.261 nan 8.290 nan 0.000 0.461 71 K N 5.491 125.896 120.400 0.008 0.000 2.218 71 K HA 0.415 4.733 4.320 -0.003 0.000 0.276 71 K C -1.005 175.606 176.600 0.018 0.000 1.022 71 K CA -0.332 55.986 56.287 0.051 0.000 0.946 71 K CB 0.902 33.481 32.500 0.132 0.000 1.000 71 K HN 0.617 nan 8.250 nan 0.000 0.468 72 K N -0.029 120.293 120.400 -0.130 0.000 2.610 72 K HA 0.613 4.931 4.320 -0.003 0.000 0.278 72 K C -0.541 175.789 176.600 -0.451 0.000 0.964 72 K CA -1.057 54.938 56.287 -0.487 0.000 0.859 72 K CB 1.788 34.159 32.500 -0.215 0.000 1.434 72 K HN 0.759 nan 8.250 nan 0.000 0.410 73 G N 1.348 109.794 108.800 -0.589 0.000 2.480 73 G HA2 0.116 4.074 3.960 -0.003 0.000 0.109 73 G HA3 0.116 4.074 3.960 -0.003 0.000 0.109 73 G C -1.463 173.391 174.900 -0.077 0.000 1.172 73 G CA -0.817 44.163 45.100 -0.200 0.000 1.091 73 G HN 0.524 nan 8.290 nan 0.000 0.464 74 I N 2.517 123.141 120.570 0.091 0.000 2.416 74 I HA 0.465 4.633 4.170 -0.003 0.000 0.288 74 I C 1.432 177.703 176.117 0.257 0.000 1.051 74 I CA 0.312 61.696 61.300 0.139 0.000 1.375 74 I CB 1.674 39.727 38.000 0.087 0.000 1.407 74 I HN 0.707 nan 8.210 nan 0.000 0.516 75 A N 6.638 129.601 122.820 0.238 0.000 2.063 75 A HA 0.208 4.526 4.320 -0.003 0.000 0.211 75 A C 0.317 178.004 177.584 0.172 0.000 1.177 75 A CA 0.603 52.770 52.037 0.217 0.000 0.759 75 A CB 0.342 19.477 19.000 0.224 0.000 0.857 75 A HN 0.572 nan 8.150 nan 0.000 0.468 76 F N 0.708 120.653 119.950 -0.008 0.000 2.607 76 F HA 0.473 4.998 4.527 -0.004 0.000 0.322 76 F C -2.776 172.983 175.800 -0.068 0.000 1.176 76 F CA -2.601 55.341 58.000 -0.096 0.000 0.977 76 F CB 2.300 41.244 39.000 -0.094 0.000 1.242 76 F HN -0.134 nan 8.300 nan 0.000 0.465 77 P HA 0.070 nan 4.420 nan 0.000 0.269 77 P C -0.445 176.800 177.300 -0.091 0.000 1.209 77 P CA 0.016 62.945 63.100 -0.286 0.000 0.776 77 P CB 0.606 32.065 31.700 -0.401 0.000 0.876 78 T N 2.141 116.698 114.554 0.004 0.000 2.822 78 T HA 0.219 4.567 4.350 -0.003 0.000 0.288 78 T C 0.600 175.342 174.700 0.069 0.000 0.991 78 T CA 0.445 62.592 62.100 0.077 0.000 1.176 78 T CB -0.613 68.296 68.868 0.067 0.000 0.951 78 T HN 0.521 nan 8.240 nan 0.000 0.526 79 S N 3.166 118.955 115.700 0.148 0.000 2.538 79 S HA 0.744 5.212 4.470 -0.003 0.000 0.288 79 S C -0.815 173.884 174.600 0.164 0.000 1.108 79 S CA -1.052 57.239 58.200 0.151 0.000 0.971 79 S CB 1.217 64.565 63.200 0.246 0.000 1.041 79 S HN 0.585 nan 8.310 nan 0.000 0.483 80 I N 2.359 123.044 120.570 0.192 0.000 2.476 80 I HA 0.345 4.513 4.170 -0.003 0.000 0.281 80 I C -0.717 175.517 176.117 0.194 0.000 1.040 80 I CA -0.392 61.022 61.300 0.188 0.000 1.094 80 I CB 2.023 40.152 38.000 0.214 0.000 1.219 80 I HN 0.623 nan 8.210 nan 0.000 0.450 81 S N 5.255 120.977 115.700 0.036 0.000 2.640 81 S HA 0.511 4.979 4.470 -0.003 0.000 0.320 81 S C -0.242 174.248 174.600 -0.184 0.000 1.097 81 S CA -0.567 57.581 58.200 -0.088 0.000 1.092 81 S CB 1.798 64.930 63.200 -0.114 0.000 0.988 81 S HN 0.244 nan 8.310 nan 0.000 0.470 82 V N 4.820 124.565 119.914 -0.282 0.000 2.472 82 V HA 0.433 4.551 4.120 -0.003 0.000 0.290 82 V C 0.761 176.709 176.094 -0.243 0.000 1.037 82 V CA -0.501 61.630 62.300 -0.283 0.000 0.908 82 V CB 1.063 32.621 31.823 -0.441 0.000 0.985 82 V HN 0.972 nan 8.190 nan 0.000 0.454 83 N N 3.480 122.111 118.700 -0.116 0.000 1.629 83 N HA -0.290 4.447 4.740 -0.003 0.000 0.153 83 N C 1.245 176.688 175.510 -0.113 0.000 0.652 83 N CA 2.038 55.071 53.050 -0.029 0.000 1.156 83 N CB -0.951 37.486 38.487 -0.082 0.000 1.324 83 N HN 0.943 nan 8.380 nan 0.000 0.449 84 N N 1.302 119.895 118.700 -0.178 0.000 2.467 84 N HA -0.010 4.728 4.740 -0.003 0.000 0.184 84 N C 0.618 176.054 175.510 -0.122 0.000 1.106 84 N CA 0.361 53.325 53.050 -0.144 0.000 0.892 84 N CB -0.639 37.769 38.487 -0.131 0.000 0.969 84 N HN 0.560 nan 8.380 nan 0.000 0.454 85 C N 1.319 120.498 119.300 -0.200 0.000 2.648 85 C HA 0.227 4.685 4.460 -0.003 0.000 0.419 85 C C 2.018 176.778 174.990 -0.384 0.000 1.352 85 C CA -0.546 58.185 59.018 -0.479 0.000 1.816 85 C CB -0.464 26.955 27.740 -0.535 0.000 2.598 85 C HN 0.263 nan 8.230 nan 0.000 0.598 86 V N 4.895 124.554 119.914 -0.425 0.000 2.379 86 V HA 0.094 4.212 4.120 -0.003 0.000 0.243 86 V C 0.985 176.895 176.094 -0.307 0.000 1.035 86 V CA 1.606 63.724 62.300 -0.303 0.000 1.035 86 V CB -0.560 31.107 31.823 -0.261 0.000 0.673 86 V HN 1.092 nan 8.190 nan 0.000 0.457 87 C N -2.644 116.447 119.300 -0.349 0.000 3.303 87 C HA 0.583 5.041 4.460 -0.003 0.000 0.340 87 C C 0.156 175.022 174.990 -0.207 0.000 1.274 87 C CA -0.605 58.184 59.018 -0.381 0.000 1.234 87 C CB 0.628 27.922 27.740 -0.743 0.000 1.532 87 C HN 0.725 nan 8.230 nan 0.000 0.483 88 H N -1.954 117.172 119.070 0.093 0.000 3.109 88 H HA -0.173 4.381 4.556 -0.004 0.000 0.245 88 H C -0.342 175.054 175.328 0.113 0.000 1.187 88 H CA 0.895 57.030 56.048 0.146 0.000 1.136 88 H CB -1.324 28.531 29.762 0.155 0.000 1.243 88 H HN 0.770 nan 8.280 nan 0.000 0.328 89 F N 2.258 122.242 119.950 0.057 0.000 2.466 89 F HA 0.383 4.909 4.527 -0.003 0.000 0.363 89 F C 0.239 176.068 175.800 0.047 0.000 1.109 89 F CA 0.234 58.251 58.000 0.028 0.000 1.161 89 F CB 0.974 39.959 39.000 -0.025 0.000 1.117 89 F HN 0.047 nan 8.300 nan 0.000 0.539 90 S N 8.595 123.997 115.700 -0.497 0.000 2.381 90 S HA 0.403 4.871 4.470 -0.003 0.000 0.193 90 S C -2.973 171.336 174.600 -0.484 0.000 1.287 90 S CA -1.267 56.683 58.200 -0.416 0.000 1.199 90 S CB 0.323 63.402 63.200 -0.202 0.000 1.214 90 S HN 0.426 nan 8.310 nan 0.000 0.444 91 P HA 0.211 nan 4.420 nan 0.000 0.271 91 P C -0.101 177.100 177.300 -0.165 0.000 1.218 91 P CA -0.398 62.439 63.100 -0.438 0.000 0.780 91 P CB 0.617 32.091 31.700 -0.377 0.000 0.901 92 L N 2.733 123.914 121.223 -0.070 0.000 2.464 92 L HA 0.101 4.439 4.340 -0.003 0.000 0.264 92 L C 2.045 178.923 176.870 0.012 0.000 1.199 92 L CA -0.211 54.629 54.840 -0.001 0.000 0.818 92 L CB -0.015 42.063 42.059 0.032 0.000 1.102 92 L HN 0.396 nan 8.230 nan 0.000 0.473 93 K N 0.396 120.813 120.400 0.029 0.000 2.152 93 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 93 K C 1.893 178.518 176.600 0.042 0.000 1.048 93 K CA 1.661 57.969 56.287 0.035 0.000 0.933 93 K CB -0.144 32.379 32.500 0.038 0.000 0.721 93 K HN 0.756 nan 8.250 nan 0.000 0.447 94 S N 0.268 115.995 115.700 0.044 0.000 2.501 94 S HA -0.014 4.454 4.470 -0.003 0.000 0.220 94 S C 0.472 175.106 174.600 0.056 0.000 0.997 94 S CA -0.115 58.112 58.200 0.046 0.000 0.919 94 S CB -0.001 63.224 63.200 0.042 0.000 0.778 94 S HN 0.043 nan 8.310 nan 0.000 0.523 95 D N 2.232 122.670 120.400 0.063 0.000 2.361 95 D HA 0.097 4.735 4.640 -0.003 0.000 0.239 95 D C 0.085 176.454 176.300 0.115 0.000 1.200 95 D CA 0.039 54.094 54.000 0.091 0.000 0.915 95 D CB 0.266 41.124 40.800 0.097 0.000 1.170 95 D HN 0.407 nan 8.370 nan 0.000 0.444 96 Q N 1.119 121.005 119.800 0.145 0.000 2.271 96 Q HA -0.015 4.322 4.340 -0.003 0.000 0.273 96 Q C -0.320 175.830 176.000 0.249 0.000 1.051 96 Q CA -0.193 55.707 55.803 0.161 0.000 0.901 96 Q CB 0.558 29.383 28.738 0.144 0.000 1.174 96 Q HN 0.262 nan 8.270 nan 0.000 0.385 97 D N 2.243 122.767 120.400 0.207 0.000 2.371 97 D HA 0.038 4.676 4.640 -0.003 0.000 0.242 97 D C -1.560 174.930 176.300 0.316 0.000 1.218 97 D CA 0.152 54.310 54.000 0.263 0.000 0.945 97 D CB 0.489 41.381 40.800 0.153 0.000 1.137 97 D HN 0.492 nan 8.370 nan 0.000 0.464 98 Y N 1.259 121.696 120.300 0.228 0.000 2.391 98 Y HA 0.414 4.962 4.550 -0.004 0.000 0.341 98 Y C -1.016 174.949 175.900 0.107 0.000 0.965 98 Y CA -1.041 57.133 58.100 0.123 0.000 1.067 98 Y CB 0.868 39.356 38.460 0.048 0.000 1.199 98 Y HN 0.153 nan 8.280 nan 0.000 0.450 99 I N 7.402 127.566 120.570 -0.675 0.000 2.321 99 I HA 0.237 4.404 4.170 -0.003 0.000 0.291 99 I C -0.154 175.630 176.117 -0.554 0.000 0.998 99 I CA -0.750 60.301 61.300 -0.414 0.000 1.227 99 I CB 1.032 38.879 38.000 -0.256 0.000 1.368 99 I HN 0.621 nan 8.210 nan 0.000 0.466 100 L N 6.652 127.792 121.223 -0.139 0.000 2.514 100 L HA 0.088 4.426 4.340 -0.003 0.000 0.280 100 L C 0.602 177.464 176.870 -0.013 0.000 1.223 100 L CA 0.283 55.144 54.840 0.035 0.000 0.864 100 L CB 0.068 42.205 42.059 0.130 0.000 1.118 100 L HN 0.533 nan 8.230 nan 0.000 0.494 101 K N 2.454 122.886 120.400 0.054 0.000 2.259 101 K HA 0.299 4.617 4.320 -0.003 0.000 0.249 101 K C -0.573 176.067 176.600 0.067 0.000 0.942 101 K CA -0.930 55.382 56.287 0.042 0.000 0.816 101 K CB 1.984 34.513 32.500 0.049 0.000 1.155 101 K HN 0.460 nan 8.250 nan 0.000 0.428 102 E N 0.513 120.744 120.200 0.052 0.000 2.529 102 E HA -0.102 4.246 4.350 -0.003 0.000 0.259 102 E C 0.599 177.233 176.600 0.056 0.000 0.966 102 E CA 1.356 57.788 56.400 0.054 0.000 0.937 102 E CB 0.085 29.809 29.700 0.040 0.000 0.923 102 E HN 0.795 nan 8.360 nan 0.000 0.468 103 G N 3.990 112.822 108.800 0.052 0.000 2.225 103 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.254 103 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.254 103 G C -0.091 174.836 174.900 0.045 0.000 0.988 103 G CA 0.154 45.278 45.100 0.040 0.000 0.625 103 G HN 0.664 nan 8.290 nan 0.000 0.527 104 D N 0.295 120.733 120.400 0.064 0.000 2.443 104 D HA 0.335 4.973 4.640 -0.003 0.000 0.239 104 D C 0.787 177.065 176.300 -0.036 0.000 1.136 104 D CA -0.019 54.021 54.000 0.067 0.000 0.879 104 D CB 1.070 41.933 40.800 0.104 0.000 1.195 104 D HN 0.432 nan 8.370 nan 0.000 0.443 105 L N 2.636 123.843 121.223 -0.026 0.000 2.281 105 L HA 0.346 4.684 4.340 -0.003 0.000 0.285 105 L C -1.090 175.640 176.870 -0.234 0.000 1.074 105 L CA -0.440 54.315 54.840 -0.142 0.000 0.817 105 L CB 0.753 42.779 42.059 -0.055 0.000 1.168 105 L HN 0.019 nan 8.230 nan 0.000 0.434 106 V N 5.190 124.816 119.914 -0.481 0.000 2.540 106 V HA 0.417 4.535 4.120 -0.003 0.000 0.302 106 V C -0.441 175.395 176.094 -0.431 0.000 1.035 106 V CA -0.797 61.204 62.300 -0.498 0.000 0.873 106 V CB 1.875 33.241 31.823 -0.763 0.000 0.992 106 V HN 0.684 nan 8.190 nan 0.000 0.428 107 K N 5.392 125.657 120.400 -0.225 0.000 2.265 107 K HA 0.671 4.989 4.320 -0.003 0.000 0.267 107 K C -1.111 175.490 176.600 0.002 0.000 0.994 107 K CA -0.371 55.828 56.287 -0.147 0.000 0.860 107 K CB 1.970 34.362 32.500 -0.180 0.000 1.099 107 K HN 0.530 nan 8.250 nan 0.000 0.448 108 I N 2.156 122.794 120.570 0.114 0.000 2.378 108 I HA 0.220 4.388 4.170 -0.003 0.000 0.291 108 I C -0.710 175.492 176.117 0.141 0.000 0.992 108 I CA -0.667 60.739 61.300 0.176 0.000 1.154 108 I CB 1.618 39.785 38.000 0.279 0.000 1.315 108 I HN 0.552 nan 8.210 nan 0.000 0.448 109 D N 7.422 127.902 120.400 0.133 0.000 2.757 109 D HA 0.718 5.356 4.640 -0.003 0.000 0.249 109 D C -1.349 175.067 176.300 0.195 0.000 1.168 109 D CA -0.273 53.796 54.000 0.115 0.000 0.870 109 D CB 1.834 42.670 40.800 0.060 0.000 1.411 109 D HN 0.375 nan 8.370 nan 0.000 0.525 110 L N 0.797 122.129 121.223 0.182 0.000 2.671 110 L HA 1.035 5.373 4.340 -0.003 0.000 0.259 110 L C -0.679 176.314 176.870 0.205 0.000 1.021 110 L CA -0.850 54.128 54.840 0.230 0.000 0.871 110 L CB 1.817 43.976 42.059 0.167 0.000 1.472 110 L HN 0.390 nan 8.230 nan 0.000 0.410 111 G N 0.031 108.968 108.800 0.228 0.000 2.719 111 G HA2 0.693 4.651 3.960 -0.003 0.000 0.298 111 G HA3 0.693 4.651 3.960 -0.003 0.000 0.298 111 G C -1.899 173.105 174.900 0.174 0.000 1.411 111 G CA -0.759 44.462 45.100 0.201 0.000 0.991 111 G HN 0.624 nan 8.290 nan 0.000 0.509 112 V N 1.413 121.424 119.914 0.161 0.000 2.769 112 V HA 0.722 4.840 4.120 -0.003 0.000 0.312 112 V C -0.402 175.794 176.094 0.170 0.000 1.061 112 V CA -0.871 61.506 62.300 0.128 0.000 0.931 112 V CB 1.911 33.791 31.823 0.095 0.000 1.010 112 V HN 1.142 nan 8.190 nan 0.000 0.433 113 H N 1.144 120.247 119.070 0.055 0.000 2.690 113 H HA 0.869 5.424 4.556 -0.003 0.000 0.368 113 H C -1.666 173.662 175.328 0.001 0.000 1.150 113 H CA -1.106 54.952 56.048 0.015 0.000 1.174 113 H CB 2.046 31.798 29.762 -0.017 0.000 1.684 113 H HN 0.314 nan 8.280 nan 0.000 0.538 114 V N 3.345 123.264 119.914 0.009 0.000 2.409 114 V HA 0.199 4.316 4.120 -0.003 0.000 0.290 114 V C -0.116 175.978 176.094 0.000 0.000 1.017 114 V CA -0.436 61.826 62.300 -0.063 0.000 0.841 114 V CB 0.858 32.669 31.823 -0.019 0.000 1.003 114 V HN 1.157 nan 8.190 nan 0.000 0.426 115 D N 4.210 124.595 120.400 -0.024 0.000 2.837 115 D HA -0.193 4.444 4.640 -0.003 0.000 0.230 115 D C 1.303 177.419 176.300 -0.307 0.000 1.152 115 D CA 2.243 56.202 54.000 -0.069 0.000 0.736 115 D CB -1.061 39.680 40.800 -0.098 0.000 1.084 115 D HN 1.503 nan 8.370 nan 0.000 0.429 116 G N -1.771 106.975 108.800 -0.090 0.000 2.199 116 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.254 116 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.254 116 G C 0.268 174.747 174.900 -0.702 0.000 0.982 116 G CA 0.116 44.866 45.100 -0.584 0.000 0.632 116 G HN 0.423 nan 8.290 nan 0.000 0.529 117 F N 1.238 120.993 119.950 -0.326 0.000 2.424 117 F HA 0.654 5.179 4.527 -0.004 0.000 0.356 117 F C 0.972 176.567 175.800 -0.341 0.000 1.110 117 F CA -0.882 56.757 58.000 -0.602 0.000 1.161 117 F CB 0.856 39.210 39.000 -1.078 0.000 1.115 117 F HN -0.032 nan 8.300 nan 0.000 0.507 118 I N 3.174 123.771 120.570 0.045 0.000 2.392 118 I HA 0.578 4.746 4.170 -0.003 0.000 0.295 118 I C -0.152 176.167 176.117 0.337 0.000 0.985 118 I CA -0.714 60.708 61.300 0.202 0.000 1.221 118 I CB 1.536 39.637 38.000 0.169 0.000 1.366 118 I HN 0.664 nan 8.210 nan 0.000 0.467 119 A N 5.943 128.919 122.820 0.261 0.000 2.323 119 A HA 0.602 4.919 4.320 -0.003 0.000 0.305 119 A C -0.860 176.836 177.584 0.186 0.000 1.275 119 A CA -0.692 51.494 52.037 0.248 0.000 0.804 119 A CB 0.334 19.474 19.000 0.233 0.000 1.152 119 A HN 0.658 nan 8.150 nan 0.000 0.487 120 N N 0.488 119.285 118.700 0.161 0.000 2.417 120 N HA 0.652 5.390 4.740 -0.003 0.000 0.300 120 N C -1.183 174.400 175.510 0.122 0.000 1.102 120 N CA -0.313 52.809 53.050 0.120 0.000 0.886 120 N CB 2.191 40.718 38.487 0.067 0.000 1.203 120 N HN 0.452 nan 8.380 nan 0.000 0.496 121 V N -0.070 119.914 119.914 0.117 0.000 3.012 121 V HA 0.878 4.996 4.120 -0.003 0.000 0.307 121 V C -1.552 174.620 176.094 0.130 0.000 1.166 121 V CA -0.531 61.857 62.300 0.148 0.000 0.974 121 V CB 1.914 33.836 31.823 0.165 0.000 1.040 121 V HN 0.843 nan 8.190 nan 0.000 0.428 122 A N 3.462 126.377 122.820 0.159 0.000 2.572 122 A HA 0.915 5.233 4.320 -0.003 0.000 0.295 122 A C -1.691 176.024 177.584 0.218 0.000 1.072 122 A CA -0.384 51.732 52.037 0.133 0.000 0.691 122 A CB 1.879 20.888 19.000 0.015 0.000 1.291 122 A HN 1.547 nan 8.150 nan 0.000 0.404 123 H N -0.383 118.713 119.070 0.044 0.000 2.996 123 H HA 0.750 5.304 4.556 -0.003 0.000 0.368 123 H C -1.068 174.226 175.328 -0.056 0.000 1.185 123 H CA 0.083 56.174 56.048 0.071 0.000 1.160 123 H CB 2.100 32.024 29.762 0.270 0.000 1.820 123 H HN 0.607 nan 8.280 nan 0.000 0.547 124 T N 4.962 119.003 114.554 -0.856 0.000 2.863 124 T HA 0.569 4.917 4.350 -0.003 0.000 0.285 124 T C -1.225 173.298 174.700 -0.294 0.000 1.009 124 T CA -0.427 61.331 62.100 -0.569 0.000 0.989 124 T CB 0.520 68.959 68.868 -0.715 0.000 1.004 124 T HN 0.461 nan 8.240 nan 0.000 0.455 125 F N -0.180 119.662 119.950 -0.180 0.000 2.789 125 F HA 0.864 5.389 4.527 -0.003 0.000 0.319 125 F C -1.785 174.052 175.800 0.062 0.000 1.168 125 F CA -1.452 56.572 58.000 0.040 0.000 0.934 125 F CB 0.570 39.650 39.000 0.133 0.000 1.375 125 F HN 0.296 nan 8.300 nan 0.000 0.480 126 V N 1.963 121.980 119.914 0.172 0.000 2.513 126 V HA 0.514 4.632 4.120 -0.003 0.000 0.299 126 V C -0.428 175.767 176.094 0.168 0.000 1.035 126 V CA -1.072 61.249 62.300 0.035 0.000 0.889 126 V CB 1.666 33.531 31.823 0.069 0.000 0.988 126 V HN 0.749 nan 8.190 nan 0.000 0.440 127 V N 4.144 124.108 119.914 0.082 0.000 2.521 127 V HA 0.181 4.299 4.120 -0.003 0.000 0.286 127 V C 0.373 176.547 176.094 0.134 0.000 1.034 127 V CA 0.116 62.522 62.300 0.177 0.000 1.045 127 V CB 0.402 32.297 31.823 0.122 0.000 0.974 127 V HN 1.070 nan 8.190 nan 0.000 0.480 128 D N 2.423 122.909 120.400 0.144 0.000 2.699 128 D HA -0.140 4.498 4.640 -0.003 0.000 0.239 128 D C -0.009 176.322 176.300 0.051 0.000 1.136 128 D CA 0.553 54.602 54.000 0.082 0.000 0.668 128 D CB -0.973 39.866 40.800 0.066 0.000 1.060 128 D HN 0.325 nan 8.370 nan 0.000 0.429 129 V N 0.129 120.071 119.914 0.047 0.000 2.529 129 V HA 0.308 4.426 4.120 -0.003 0.000 0.292 129 V C 1.379 177.468 176.094 -0.009 0.000 1.028 129 V CA 0.124 62.426 62.300 0.004 0.000 1.074 129 V CB 1.039 32.845 31.823 -0.029 0.000 0.958 129 V HN 0.445 nan 8.190 nan 0.000 0.481 130 A N 5.963 128.774 122.820 -0.014 0.000 2.407 130 A HA 0.309 4.627 4.320 -0.003 0.000 0.248 130 A C 0.486 178.053 177.584 -0.030 0.000 1.082 130 A CA -0.460 51.568 52.037 -0.016 0.000 0.785 130 A CB 0.154 19.147 19.000 -0.012 0.000 1.020 130 A HN 0.795 nan 8.150 nan 0.000 0.489 131 Q N 0.234 120.019 119.800 -0.026 0.000 2.304 131 Q HA 0.206 4.544 4.340 -0.003 0.000 0.301 131 Q C 1.256 177.235 176.000 -0.035 0.000 1.063 131 Q CA 1.637 57.420 55.803 -0.033 0.000 0.947 131 Q CB 0.318 29.041 28.738 -0.026 0.000 1.201 131 Q HN 1.727 nan 8.270 nan 0.000 0.389 132 G N 2.070 110.843 108.800 -0.044 0.000 2.155 132 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.257 132 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.257 132 G C 0.304 175.178 174.900 -0.044 0.000 0.983 132 G CA 0.783 45.858 45.100 -0.042 0.000 0.676 132 G HN 0.820 nan 8.290 nan 0.000 0.528 133 T N -3.007 111.514 114.554 -0.054 0.000 2.942 133 T HA 0.774 5.122 4.350 -0.003 0.000 0.289 133 T C -0.416 174.231 174.700 -0.087 0.000 1.044 133 T CA -0.550 61.517 62.100 -0.056 0.000 1.023 133 T CB 2.550 71.392 68.868 -0.043 0.000 1.123 133 T HN 0.327 nan 8.240 nan 0.000 0.512 134 Q N 0.418 120.167 119.800 -0.084 0.000 2.351 134 Q HA 0.641 4.979 4.340 -0.003 0.000 0.273 134 Q C -0.957 174.982 176.000 -0.101 0.000 1.077 134 Q CA -1.208 54.522 55.803 -0.122 0.000 0.843 134 Q CB 2.642 31.325 28.738 -0.092 0.000 1.367 134 Q HN 0.579 nan 8.270 nan 0.000 0.449 135 V N 1.756 121.585 119.914 -0.143 0.000 2.583 135 V HA 0.340 4.458 4.120 -0.003 0.000 0.287 135 V C 0.379 176.489 176.094 0.027 0.000 1.051 135 V CA 0.018 62.292 62.300 -0.043 0.000 1.010 135 V CB 0.899 32.736 31.823 0.024 0.000 0.988 135 V HN 0.988 nan 8.190 nan 0.000 0.478 136 T N 1.128 115.693 114.554 0.018 0.000 2.742 136 T HA 0.880 5.228 4.350 -0.003 0.000 0.282 136 T C 0.296 175.005 174.700 0.015 0.000 1.025 136 T CA -0.007 62.112 62.100 0.032 0.000 1.020 136 T CB 1.536 70.417 68.868 0.022 0.000 1.317 136 T HN 1.789 nan 8.240 nan 0.000 0.538 137 G N 0.851 109.670 108.800 0.032 0.000 2.598 137 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.244 137 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.244 137 G C 0.648 175.561 174.900 0.022 0.000 1.302 137 G CA 0.201 45.320 45.100 0.031 0.000 0.903 137 G HN 0.812 nan 8.290 nan 0.000 0.575 138 R N 0.244 120.766 120.500 0.036 0.000 2.127 138 R HA -0.030 4.308 4.340 -0.003 0.000 0.238 138 R C 2.600 178.852 176.300 -0.079 0.000 1.134 138 R CA 1.838 57.976 56.100 0.064 0.000 0.975 138 R CB -0.690 29.737 30.300 0.213 0.000 0.865 138 R HN 0.684 nan 8.270 nan 0.000 0.447 139 K N 0.323 120.516 120.400 -0.345 0.000 2.032 139 K HA -0.074 4.244 4.320 -0.003 0.000 0.209 139 K C 2.122 178.603 176.600 -0.198 0.000 1.048 139 K CA 1.557 57.542 56.287 -0.503 0.000 0.927 139 K CB -0.156 31.977 32.500 -0.612 0.000 0.712 139 K HN 0.142 nan 8.250 nan 0.000 0.441 140 A N 1.891 124.675 122.820 -0.060 0.000 1.902 140 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 140 A C 1.630 179.184 177.584 -0.051 0.000 1.181 140 A CA 1.898 53.961 52.037 0.044 0.000 0.623 140 A CB -0.468 18.609 19.000 0.129 0.000 0.818 140 A HN 0.203 nan 8.150 nan 0.000 0.443 141 D N -0.517 119.881 120.400 -0.004 0.000 2.106 141 D HA -0.142 4.496 4.640 -0.003 0.000 0.191 141 D C 1.959 178.180 176.300 -0.132 0.000 0.997 141 D CA 1.613 55.629 54.000 0.027 0.000 0.834 141 D CB -0.709 40.176 40.800 0.142 0.000 0.956 141 D HN 0.201 nan 8.370 nan 0.000 0.448 142 V N 0.484 120.345 119.914 -0.090 0.000 2.591 142 V HA -0.114 4.004 4.120 -0.003 0.000 0.249 142 V C 2.222 178.212 176.094 -0.173 0.000 1.053 142 V CA 0.833 63.074 62.300 -0.098 0.000 1.068 142 V CB -0.161 31.650 31.823 -0.019 0.000 0.689 142 V HN 0.122 nan 8.190 nan 0.000 0.462 143 I N -0.302 120.135 120.570 -0.222 0.000 2.202 143 I HA -0.223 3.945 4.170 -0.003 0.000 0.242 143 I C 2.533 178.504 176.117 -0.243 0.000 1.091 143 I CA 1.674 62.831 61.300 -0.239 0.000 1.368 143 I CB -0.369 37.338 38.000 -0.488 0.000 1.058 143 I HN 0.242 nan 8.210 nan 0.000 0.410 144 K N 0.954 121.135 120.400 -0.365 0.000 2.057 144 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 144 K C 2.276 178.516 176.600 -0.599 0.000 1.049 144 K CA 1.545 57.581 56.287 -0.418 0.000 0.931 144 K CB -0.323 31.878 32.500 -0.497 0.000 0.714 144 K HN 0.302 nan 8.250 nan 0.000 0.440 145 A N 1.667 124.029 122.820 -0.764 0.000 1.883 145 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 145 A C 2.415 179.864 177.584 -0.225 0.000 1.186 145 A CA 1.993 53.728 52.037 -0.502 0.000 0.624 145 A CB -0.807 18.058 19.000 -0.225 0.000 0.822 145 A HN 0.345 nan 8.150 nan 0.000 0.444 146 A N -1.320 121.404 122.820 -0.161 0.000 1.902 146 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 146 A C 2.041 179.586 177.584 -0.065 0.000 1.181 146 A CA 2.093 54.095 52.037 -0.058 0.000 0.623 146 A CB -0.841 18.188 19.000 0.048 0.000 0.818 146 A HN 0.748 nan 8.150 nan 0.000 0.443 147 H N -0.329 118.529 119.070 -0.354 0.000 2.357 147 H HA 0.069 4.623 4.556 -0.004 0.000 0.301 147 H C 1.754 176.778 175.328 -0.507 0.000 1.082 147 H CA 1.720 57.232 56.048 -0.894 0.000 1.342 147 H CB -0.167 28.564 29.762 -1.718 0.000 1.389 147 H HN 0.366 nan 8.280 nan 0.000 0.511 148 L N -1.045 120.016 121.223 -0.269 0.000 2.141 148 L HA -0.208 4.130 4.340 -0.003 0.000 0.209 148 L C 2.553 179.379 176.870 -0.072 0.000 1.094 148 L CA 0.826 55.589 54.840 -0.128 0.000 0.763 148 L CB -0.389 41.677 42.059 0.012 0.000 0.908 148 L HN 0.455 nan 8.230 nan 0.000 0.437 149 C N -0.321 118.937 119.300 -0.070 0.000 2.429 149 C HA -0.161 4.297 4.460 -0.003 0.000 0.277 149 C C 3.148 178.226 174.990 0.147 0.000 1.262 149 C CA 0.764 59.812 59.018 0.049 0.000 1.733 149 C CB -0.986 26.575 27.740 -0.299 0.000 2.010 149 C HN 0.627 nan 8.230 nan 0.000 0.483 150 A N 0.631 123.405 122.820 -0.076 0.000 1.877 150 A HA -0.226 4.092 4.320 -0.003 0.000 0.216 150 A C 1.969 179.508 177.584 -0.076 0.000 1.186 150 A CA 1.898 53.946 52.037 0.018 0.000 0.620 150 A CB -0.613 18.240 19.000 -0.244 0.000 0.822 150 A HN 0.715 nan 8.150 nan 0.000 0.443 151 E N -0.238 119.783 120.200 -0.298 0.000 2.085 151 E HA -0.129 4.219 4.350 -0.003 0.000 0.194 151 E C 2.330 178.890 176.600 -0.066 0.000 0.994 151 E CA 1.041 57.305 56.400 -0.227 0.000 0.801 151 E CB -0.327 29.250 29.700 -0.204 0.000 0.743 151 E HN 0.625 nan 8.360 nan 0.000 0.453 152 A N 1.526 124.359 122.820 0.021 0.000 1.877 152 A HA -0.154 4.164 4.320 -0.003 0.000 0.216 152 A C 2.422 180.035 177.584 0.050 0.000 1.186 152 A CA 1.833 53.901 52.037 0.052 0.000 0.620 152 A CB -0.793 18.273 19.000 0.111 0.000 0.822 152 A HN 0.304 nan 8.150 nan 0.000 0.443 153 A N -0.632 122.298 122.820 0.183 0.000 1.933 153 A HA -0.056 4.262 4.320 -0.003 0.000 0.218 153 A C 2.112 179.785 177.584 0.148 0.000 1.175 153 A CA 1.744 53.878 52.037 0.161 0.000 0.628 153 A CB -0.637 18.640 19.000 0.462 0.000 0.814 153 A HN 0.718 nan 8.150 nan 0.000 0.444 154 L N -0.231 121.085 121.223 0.155 0.000 2.079 154 L HA -0.152 4.186 4.340 -0.003 0.000 0.210 154 L C 2.335 179.179 176.870 -0.043 0.000 1.081 154 L CA 2.053 56.893 54.840 -0.000 0.000 0.752 154 L CB -0.462 41.426 42.059 -0.285 0.000 0.896 154 L HN 0.367 nan 8.230 nan 0.000 0.433 155 R N -1.526 118.945 120.500 -0.048 0.000 2.161 155 R HA 0.091 4.429 4.340 -0.003 0.000 0.213 155 R C 2.033 178.297 176.300 -0.060 0.000 1.055 155 R CA 0.960 57.029 56.100 -0.052 0.000 0.996 155 R CB -0.080 30.195 30.300 -0.042 0.000 0.901 155 R HN 0.356 nan 8.270 nan 0.000 0.456 156 L N -0.151 121.025 121.223 -0.078 0.000 2.408 156 L HA 0.129 4.467 4.340 -0.003 0.000 0.215 156 L C 0.312 177.087 176.870 -0.158 0.000 1.081 156 L CA -0.010 54.775 54.840 -0.090 0.000 0.840 156 L CB 0.588 42.584 42.059 -0.105 0.000 1.002 156 L HN -0.114 nan 8.230 nan 0.000 0.468 157 V N 3.387 123.108 119.914 -0.322 0.000 2.242 157 V HA 0.069 4.187 4.120 -0.003 0.000 0.242 157 V C 0.137 175.915 176.094 -0.527 0.000 1.240 157 V CA 0.191 62.004 62.300 -0.813 0.000 1.211 157 V CB -1.068 30.260 31.823 -0.825 0.000 1.338 157 V HN 0.303 nan 8.190 nan 0.000 0.499 158 K N 3.906 124.120 120.400 -0.310 0.000 2.532 158 K HA 0.628 4.946 4.320 -0.003 0.000 0.265 158 K C -3.379 173.264 176.600 0.071 0.000 0.948 158 K CA -2.374 53.856 56.287 -0.095 0.000 0.842 158 K CB 2.261 34.729 32.500 -0.053 0.000 1.392 158 K HN 0.019 nan 8.250 nan 0.000 0.436 159 P HA -0.020 nan 4.420 nan 0.000 0.262 159 P C 0.566 177.916 177.300 0.083 0.000 1.182 159 P CA 1.804 64.964 63.100 0.100 0.000 0.761 159 P CB 0.446 32.167 31.700 0.036 0.000 0.795 160 G N 1.937 110.790 108.800 0.089 0.000 2.254 160 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.225 160 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.225 160 G C 0.424 175.346 174.900 0.036 0.000 1.003 160 G CA -0.400 44.725 45.100 0.042 0.000 0.622 160 G HN 0.511 nan 8.290 nan 0.000 0.507 161 N N 0.967 119.730 118.700 0.105 0.000 2.463 161 N HA 0.569 5.307 4.740 -0.003 0.000 0.270 161 N C 0.107 175.567 175.510 -0.083 0.000 1.205 161 N CA -0.131 52.970 53.050 0.085 0.000 0.974 161 N CB 0.561 39.159 38.487 0.184 0.000 1.197 161 N HN 0.297 nan 8.380 nan 0.000 0.504 162 Q N 0.647 120.349 119.800 -0.163 0.000 2.266 162 Q HA 0.241 4.579 4.340 -0.003 0.000 0.261 162 Q C 0.796 176.533 176.000 -0.438 0.000 0.985 162 Q CA -0.652 54.937 55.803 -0.357 0.000 0.873 162 Q CB 1.015 29.631 28.738 -0.204 0.000 1.306 162 Q HN 0.604 nan 8.270 nan 0.000 0.447 163 N N 0.407 118.716 118.700 -0.653 0.000 2.149 163 N HA -0.170 4.568 4.740 -0.003 0.000 0.188 163 N C 1.068 176.465 175.510 -0.189 0.000 1.019 163 N CA 1.955 54.772 53.050 -0.388 0.000 0.857 163 N CB -0.737 37.586 38.487 -0.274 0.000 0.997 163 N HN 0.441 nan 8.380 nan 0.000 0.426 164 T N 0.994 115.454 114.554 -0.157 0.000 2.803 164 T HA -0.163 4.185 4.350 -0.003 0.000 0.269 164 T C 1.771 176.392 174.700 -0.131 0.000 1.052 164 T CA 1.424 63.457 62.100 -0.112 0.000 1.136 164 T CB -0.257 68.565 68.868 -0.077 0.000 0.864 164 T HN 0.409 nan 8.240 nan 0.000 0.467 165 Q N 0.127 119.848 119.800 -0.131 0.000 2.084 165 Q HA -0.082 4.256 4.340 -0.003 0.000 0.202 165 Q C 2.574 178.454 176.000 -0.200 0.000 0.978 165 Q CA 1.194 56.924 55.803 -0.122 0.000 0.844 165 Q CB -0.351 28.338 28.738 -0.081 0.000 0.898 165 Q HN 0.398 nan 8.270 nan 0.000 0.426 166 V N 0.381 120.124 119.914 -0.286 0.000 2.270 166 V HA -0.258 3.860 4.120 -0.003 0.000 0.245 166 V C 2.209 177.848 176.094 -0.760 0.000 1.043 166 V CA 2.176 64.106 62.300 -0.617 0.000 1.014 166 V CB -1.025 30.362 31.823 -0.727 0.000 0.645 166 V HN 0.413 nan 8.190 nan 0.000 0.447 167 T N -0.105 114.161 114.554 -0.480 0.000 2.665 167 T HA -0.278 4.069 4.350 -0.003 0.000 0.268 167 T C 1.811 176.458 174.700 -0.089 0.000 1.035 167 T CA 2.101 64.079 62.100 -0.205 0.000 1.151 167 T CB -0.325 68.472 68.868 -0.118 0.000 0.862 167 T HN 0.608 nan 8.240 nan 0.000 0.438 168 E N 0.831 120.964 120.200 -0.113 0.000 2.077 168 E HA -0.043 4.305 4.350 -0.003 0.000 0.193 168 E C 2.597 179.166 176.600 -0.051 0.000 0.989 168 E CA 0.948 57.311 56.400 -0.062 0.000 0.800 168 E CB -0.244 29.421 29.700 -0.058 0.000 0.746 168 E HN 0.493 nan 8.360 nan 0.000 0.452 169 A N 0.973 123.738 122.820 -0.092 0.000 1.902 169 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 169 A C 1.721 179.355 177.584 0.083 0.000 1.181 169 A CA 1.053 53.066 52.037 -0.040 0.000 0.623 169 A CB -0.777 18.167 19.000 -0.093 0.000 0.818 169 A HN 0.332 nan 8.150 nan 0.000 0.443 170 W N 0.485 121.747 121.300 -0.064 0.000 2.358 170 W HA -0.102 4.556 4.660 -0.004 0.000 0.303 170 W C 1.990 178.425 176.519 -0.139 0.000 1.208 170 W CA 1.183 58.482 57.345 -0.076 0.000 1.274 170 W CB -1.258 28.162 29.460 -0.066 0.000 1.138 170 W HN 0.379 nan 8.180 nan 0.000 0.515 171 N N 0.202 118.924 118.700 0.037 0.000 2.120 171 N HA -0.155 4.583 4.740 -0.003 0.000 0.188 171 N C 1.672 176.880 175.510 -0.504 0.000 1.024 171 N CA 1.655 54.515 53.050 -0.317 0.000 0.852 171 N CB -0.491 37.850 38.487 -0.243 0.000 1.003 171 N HN 0.158 nan 8.380 nan 0.000 0.424 172 K N 0.027 120.323 120.400 -0.173 0.000 2.026 172 K HA -0.023 4.295 4.320 -0.003 0.000 0.208 172 K C 1.912 178.516 176.600 0.006 0.000 1.048 172 K CA 0.905 57.154 56.287 -0.064 0.000 0.929 172 K CB -0.228 32.270 32.500 -0.003 0.000 0.713 172 K HN -0.007 nan 8.250 nan 0.000 0.439 173 V N 1.526 121.476 119.914 0.059 0.000 2.261 173 V HA -0.261 3.857 4.120 -0.003 0.000 0.246 173 V C 2.416 178.641 176.094 0.218 0.000 1.047 173 V CA 2.115 64.507 62.300 0.154 0.000 1.015 173 V CB -0.753 31.178 31.823 0.179 0.000 0.642 173 V HN 0.359 nan 8.190 nan 0.000 0.446 174 A N -0.847 122.043 122.820 0.117 0.000 1.902 174 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 174 A C 1.999 179.745 177.584 0.270 0.000 1.181 174 A CA 2.031 54.167 52.037 0.165 0.000 0.623 174 A CB -0.979 18.055 19.000 0.057 0.000 0.818 174 A HN 0.748 nan 8.150 nan 0.000 0.443 175 H N -0.515 118.626 119.070 0.117 0.000 2.456 175 H HA -0.067 4.487 4.556 -0.003 0.000 0.296 175 H C 2.310 177.655 175.328 0.029 0.000 1.079 175 H CA 0.718 56.808 56.048 0.070 0.000 1.322 175 H CB 0.080 29.868 29.762 0.044 0.000 1.388 175 H HN 0.487 nan 8.280 nan 0.000 0.538 176 S N 0.278 116.046 115.700 0.113 0.000 2.440 176 S HA -0.126 4.342 4.470 -0.003 0.000 0.238 176 S C 0.840 175.190 174.600 -0.416 0.000 1.010 176 S CA 1.024 59.123 58.200 -0.167 0.000 0.972 176 S CB -0.082 62.947 63.200 -0.285 0.000 0.774 176 S HN 0.316 nan 8.310 nan 0.000 0.501 177 F N 1.043 121.036 119.950 0.072 0.000 2.668 177 F HA 0.378 4.903 4.527 -0.003 0.000 0.301 177 F C 0.604 176.438 175.800 0.058 0.000 1.106 177 F CA -0.649 57.385 58.000 0.057 0.000 1.289 177 F CB -0.221 38.807 39.000 0.047 0.000 1.006 177 F HN -0.066 nan 8.300 nan 0.000 0.535 178 N N -0.160 118.635 118.700 0.159 0.000 2.725 178 N HA -0.204 4.534 4.740 -0.003 0.000 0.249 178 N C -0.666 174.928 175.510 0.139 0.000 1.103 178 N CA 0.621 53.740 53.050 0.115 0.000 0.707 178 N CB -1.637 36.894 38.487 0.073 0.000 1.043 178 N HN 0.229 nan 8.380 nan 0.000 0.553 179 C N -1.031 118.387 119.300 0.197 0.000 2.630 179 C HA 0.775 5.233 4.460 -0.003 0.000 0.346 179 C C 0.686 175.796 174.990 0.199 0.000 1.245 179 C CA -0.334 58.781 59.018 0.162 0.000 1.804 179 C CB 2.129 29.953 27.740 0.141 0.000 2.279 179 C HN 0.372 nan 8.230 nan 0.000 0.498 180 T N 2.449 117.081 114.554 0.129 0.000 2.991 180 T HA 0.399 4.747 4.350 -0.003 0.000 0.303 180 T C -2.928 171.800 174.700 0.046 0.000 1.015 180 T CA -0.506 61.678 62.100 0.139 0.000 1.007 180 T CB 1.693 70.626 68.868 0.108 0.000 1.034 180 T HN 0.375 nan 8.240 nan 0.000 0.446 181 P HA 0.284 nan 4.420 nan 0.000 0.271 181 P C -0.216 177.063 177.300 -0.035 0.000 1.216 181 P CA -0.509 62.559 63.100 -0.054 0.000 0.776 181 P CB 0.306 31.972 31.700 -0.057 0.000 0.881 182 I N 2.242 122.768 120.570 -0.072 0.000 2.668 182 I HA -0.062 4.106 4.170 -0.003 0.000 0.285 182 I C 1.133 177.226 176.117 -0.039 0.000 1.168 182 I CA 0.434 61.700 61.300 -0.057 0.000 1.424 182 I CB -0.120 37.829 38.000 -0.085 0.000 1.377 182 I HN 0.291 nan 8.210 nan 0.000 0.560 183 E N 5.359 125.548 120.200 -0.018 0.000 2.480 183 E HA 0.093 4.441 4.350 -0.003 0.000 0.258 183 E C 1.116 177.706 176.600 -0.017 0.000 0.984 183 E CA 0.800 57.195 56.400 -0.008 0.000 0.930 183 E CB 0.309 30.009 29.700 -0.001 0.000 0.936 183 E HN 0.961 nan 8.360 nan 0.000 0.466 184 G N 3.252 112.041 108.800 -0.019 0.000 2.176 184 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.253 184 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.253 184 G C 0.367 175.250 174.900 -0.029 0.000 0.979 184 G CA -0.198 44.886 45.100 -0.027 0.000 0.641 184 G HN 0.364 nan 8.290 nan 0.000 0.530 185 M N 0.421 120.002 119.600 -0.031 0.000 2.252 185 M HA 0.436 4.914 4.480 -0.003 0.000 0.333 185 M C 0.794 177.080 176.300 -0.024 0.000 1.111 185 M CA 0.422 55.704 55.300 -0.029 0.000 1.140 185 M CB 0.201 32.765 32.600 -0.061 0.000 1.538 185 M HN 0.180 nan 8.290 nan 0.000 0.448 186 L N 1.095 122.304 121.223 -0.023 0.000 2.346 186 L HA 0.469 4.807 4.340 -0.003 0.000 0.274 186 L C -0.016 176.811 176.870 -0.072 0.000 1.007 186 L CA -0.554 54.234 54.840 -0.087 0.000 0.818 186 L CB 2.109 44.039 42.059 -0.216 0.000 1.284 186 L HN 0.615 nan 8.230 nan 0.000 0.424 187 S N 0.769 116.446 115.700 -0.038 0.000 2.433 187 S HA 0.464 4.932 4.470 -0.003 0.000 0.310 187 S C -0.699 173.921 174.600 0.033 0.000 1.097 187 S CA -0.652 57.577 58.200 0.049 0.000 1.103 187 S CB 0.502 63.790 63.200 0.147 0.000 0.992 187 S HN 0.379 nan 8.310 nan 0.000 0.469 188 H N 1.906 121.090 119.070 0.189 0.000 2.467 188 H HA 0.236 4.790 4.556 -0.003 0.000 0.331 188 H C 0.279 175.707 175.328 0.165 0.000 1.120 188 H CA -0.436 55.726 56.048 0.190 0.000 1.270 188 H CB 0.926 30.760 29.762 0.121 0.000 1.466 188 H HN 0.597 nan 8.280 nan 0.000 0.504 189 Q N 2.414 122.319 119.800 0.174 0.000 2.349 189 Q HA 0.106 4.444 4.340 -0.003 0.000 0.287 189 Q C -0.856 175.103 176.000 -0.068 0.000 1.044 189 Q CA -0.001 55.616 55.803 -0.310 0.000 0.918 189 Q CB 0.480 29.040 28.738 -0.298 0.000 1.242 189 Q HN 0.457 nan 8.270 nan 0.000 0.405 190 L N 3.660 124.818 121.223 -0.109 0.000 2.325 190 L HA 0.576 4.914 4.340 -0.003 0.000 0.278 190 L C -0.304 176.605 176.870 0.065 0.000 1.023 190 L CA -0.684 54.178 54.840 0.037 0.000 0.811 190 L CB 1.741 43.877 42.059 0.128 0.000 1.249 190 L HN 0.640 nan 8.230 nan 0.000 0.431 191 K N 0.927 121.376 120.400 0.082 0.000 2.466 191 K HA 0.329 4.647 4.320 -0.003 0.000 0.260 191 K C -1.097 175.500 176.600 -0.005 0.000 1.011 191 K CA -1.002 55.340 56.287 0.092 0.000 0.871 191 K CB 2.037 34.569 32.500 0.053 0.000 1.404 191 K HN 0.444 nan 8.250 nan 0.000 0.450 192 Q N 1.898 121.621 119.800 -0.128 0.000 2.269 192 Q HA -0.121 4.217 4.340 -0.003 0.000 0.300 192 Q C -0.607 175.092 176.000 -0.502 0.000 1.070 192 Q CA 0.987 56.383 55.803 -0.677 0.000 0.957 192 Q CB -0.028 28.136 28.738 -0.957 0.000 1.131 192 Q HN 0.654 nan 8.270 nan 0.000 0.377 193 H N -0.239 118.640 119.070 -0.318 0.000 3.415 193 H HA -0.153 4.401 4.556 -0.004 0.000 0.213 193 H C -1.108 174.139 175.328 -0.135 0.000 1.091 193 H CA 0.862 56.767 56.048 -0.238 0.000 1.182 193 H CB -1.838 27.801 29.762 -0.204 0.000 1.160 193 H HN 0.321 nan 8.280 nan 0.000 0.319 194 V N 1.862 121.763 119.914 -0.022 0.000 2.398 194 V HA 0.198 4.316 4.120 -0.003 0.000 0.282 194 V C 1.315 177.415 176.094 0.010 0.000 1.014 194 V CA -0.176 62.130 62.300 0.009 0.000 0.838 194 V CB 1.608 33.444 31.823 0.022 0.000 1.018 194 V HN 0.198 nan 8.190 nan 0.000 0.432 195 I N 2.684 123.260 120.570 0.009 0.000 3.059 195 I HA 0.041 4.209 4.170 -0.003 0.000 0.270 195 I C 0.654 176.728 176.117 -0.072 0.000 1.238 195 I CA 0.909 62.217 61.300 0.014 0.000 1.478 195 I CB 0.466 38.497 38.000 0.052 0.000 1.097 195 I HN 0.819 nan 8.210 nan 0.000 0.455 196 D N 0.031 120.347 120.400 -0.139 0.000 2.963 196 D HA 0.188 4.825 4.640 -0.003 0.000 0.361 196 D C 0.429 176.676 176.300 -0.088 0.000 1.317 196 D CA -0.438 53.293 54.000 -0.448 0.000 0.832 196 D CB -0.325 40.237 40.800 -0.397 0.000 1.135 196 D HN 0.069 nan 8.370 nan 0.000 0.476 197 G N 0.277 109.130 108.800 0.089 0.000 2.474 197 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.233 197 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.233 197 G C 0.779 175.837 174.900 0.264 0.000 1.278 197 G CA -0.330 44.859 45.100 0.149 0.000 0.861 197 G HN 0.196 nan 8.290 nan 0.000 0.567 198 E N 0.505 120.805 120.200 0.167 0.000 2.274 198 E HA -0.076 4.272 4.350 -0.003 0.000 0.194 198 E C 1.078 177.757 176.600 0.133 0.000 0.996 198 E CA 0.492 56.985 56.400 0.155 0.000 0.840 198 E CB 0.171 29.925 29.700 0.090 0.000 0.772 198 E HN 0.476 nan 8.360 nan 0.000 0.491 199 K N 1.976 122.461 120.400 0.142 0.000 2.349 199 K HA 0.043 4.361 4.320 -0.003 0.000 0.289 199 K C -0.545 176.207 176.600 0.253 0.000 1.064 199 K CA 0.105 56.487 56.287 0.159 0.000 0.947 199 K CB 0.467 33.080 32.500 0.188 0.000 1.007 199 K HN -0.082 nan 8.250 nan 0.000 0.478 200 T N 1.254 115.931 114.554 0.206 0.000 2.896 200 T HA 0.509 4.856 4.350 -0.003 0.000 0.297 200 T C -0.174 174.688 174.700 0.271 0.000 1.108 200 T CA -0.991 61.235 62.100 0.210 0.000 1.004 200 T CB 0.802 69.714 68.868 0.073 0.000 1.159 200 T HN 0.364 nan 8.240 nan 0.000 0.499 201 I N 1.982 122.649 120.570 0.161 0.000 2.359 201 I HA 0.496 4.664 4.170 -0.003 0.000 0.294 201 I C -0.234 175.873 176.117 -0.017 0.000 0.987 201 I CA -1.043 60.297 61.300 0.066 0.000 1.225 201 I CB 1.470 39.482 38.000 0.021 0.000 1.366 201 I HN 0.606 nan 8.210 nan 0.000 0.466 202 I N 5.636 126.071 120.570 -0.225 0.000 2.412 202 I HA 0.271 4.439 4.170 -0.003 0.000 0.296 202 I C -0.236 175.876 176.117 -0.008 0.000 0.987 202 I CA -0.380 60.766 61.300 -0.256 0.000 1.180 202 I CB 1.232 38.822 38.000 -0.683 0.000 1.340 202 I HN 0.608 nan 8.210 nan 0.000 0.455 203 Q N 4.990 124.842 119.800 0.086 0.000 2.261 203 Q HA 0.124 4.462 4.340 -0.003 0.000 0.252 203 Q C 0.150 176.183 176.000 0.055 0.000 0.915 203 Q CA -0.270 55.627 55.803 0.158 0.000 0.915 203 Q CB 0.786 29.555 28.738 0.052 0.000 1.204 203 Q HN 0.646 nan 8.270 nan 0.000 0.421 204 N N 2.202 120.950 118.700 0.079 0.000 2.689 204 N HA -0.133 4.605 4.740 -0.003 0.000 0.263 204 N C -2.564 172.958 175.510 0.021 0.000 0.987 204 N CA 0.050 53.130 53.050 0.050 0.000 0.782 204 N CB -0.252 38.268 38.487 0.055 0.000 0.903 204 N HN 0.295 nan 8.380 nan 0.000 0.547 205 P HA 0.096 nan 4.420 nan 0.000 0.275 205 P C 0.347 177.652 177.300 0.007 0.000 1.227 205 P CA -0.162 62.930 63.100 -0.013 0.000 0.781 205 P CB 0.541 32.218 31.700 -0.038 0.000 0.906 206 T N -0.545 114.013 114.554 0.008 0.000 2.680 206 T HA 0.017 4.365 4.350 -0.003 0.000 0.314 206 T C 0.960 175.668 174.700 0.014 0.000 1.045 206 T CA -0.002 62.106 62.100 0.013 0.000 1.025 206 T CB 0.041 68.916 68.868 0.011 0.000 1.000 206 T HN 0.233 nan 8.240 nan 0.000 0.535 207 D N -0.157 120.252 120.400 0.015 0.000 2.117 207 D HA -0.092 4.546 4.640 -0.003 0.000 0.197 207 D C 2.102 178.412 176.300 0.017 0.000 0.987 207 D CA 1.323 55.332 54.000 0.015 0.000 0.829 207 D CB -0.408 40.400 40.800 0.013 0.000 0.961 207 D HN 0.678 nan 8.370 nan 0.000 0.460 208 Q N 0.783 120.593 119.800 0.016 0.000 2.079 208 Q HA -0.128 4.210 4.340 -0.003 0.000 0.200 208 Q C 1.984 178.000 176.000 0.027 0.000 0.974 208 Q CA 1.522 57.336 55.803 0.019 0.000 0.840 208 Q CB -0.247 28.500 28.738 0.016 0.000 0.898 208 Q HN 0.313 nan 8.270 nan 0.000 0.430 209 Q N -0.247 119.569 119.800 0.026 0.000 2.135 209 Q HA -0.157 4.181 4.340 -0.003 0.000 0.204 209 Q C 2.007 178.041 176.000 0.058 0.000 0.981 209 Q CA 1.489 57.313 55.803 0.035 0.000 0.856 209 Q CB -0.060 28.686 28.738 0.012 0.000 0.902 209 Q HN 0.293 nan 8.270 nan 0.000 0.425 210 K N 0.124 120.549 120.400 0.041 0.000 2.147 210 K HA -0.133 4.185 4.320 -0.003 0.000 0.205 210 K C 1.862 178.500 176.600 0.063 0.000 1.049 210 K CA 0.869 57.188 56.287 0.053 0.000 0.936 210 K CB 0.200 32.718 32.500 0.031 0.000 0.722 210 K HN -0.007 nan 8.250 nan 0.000 0.446 211 K N 0.691 121.118 120.400 0.045 0.000 2.076 211 K HA -0.059 4.259 4.320 -0.003 0.000 0.204 211 K C 1.479 178.101 176.600 0.036 0.000 1.051 211 K CA 1.192 57.499 56.287 0.032 0.000 0.949 211 K CB -0.147 32.366 32.500 0.021 0.000 0.726 211 K HN 0.117 nan 8.250 nan 0.000 0.443 212 D N -0.099 120.331 120.400 0.050 0.000 2.277 212 D HA -0.087 4.551 4.640 -0.003 0.000 0.208 212 D C 0.690 177.031 176.300 0.067 0.000 0.962 212 D CA 0.637 54.667 54.000 0.049 0.000 0.865 212 D CB -0.086 40.744 40.800 0.049 0.000 0.939 212 D HN 0.239 nan 8.370 nan 0.000 0.510 213 H N 1.225 120.294 119.070 -0.002 0.000 2.548 213 H HA 0.192 4.746 4.556 -0.004 0.000 0.331 213 H C -0.393 174.926 175.328 -0.015 0.000 1.093 213 H CA -0.138 55.906 56.048 -0.006 0.000 1.367 213 H CB 0.920 30.677 29.762 -0.009 0.000 1.455 213 H HN -0.061 nan 8.280 nan 0.000 0.519 214 E N 4.750 124.544 120.200 -0.676 0.000 2.167 214 E HA 0.149 4.497 4.350 -0.003 0.000 0.284 214 E C -0.586 175.736 176.600 -0.463 0.000 1.016 214 E CA -0.751 55.392 56.400 -0.429 0.000 0.817 214 E CB 0.673 30.206 29.700 -0.278 0.000 1.080 214 E HN 0.518 nan 8.360 nan 0.000 0.397 215 K N 2.086 122.364 120.400 -0.203 0.000 2.382 215 K HA 0.360 4.678 4.320 -0.003 0.000 0.275 215 K C -0.679 175.821 176.600 -0.166 0.000 1.009 215 K CA 0.098 56.303 56.287 -0.137 0.000 0.970 215 K CB 1.120 33.569 32.500 -0.086 0.000 0.934 215 K HN 0.513 nan 8.250 nan 0.000 0.479 216 A N 2.350 125.050 122.820 -0.200 0.000 2.604 216 A HA 0.305 4.623 4.320 -0.003 0.000 0.295 216 A C -1.535 175.832 177.584 -0.361 0.000 1.067 216 A CA -0.744 51.160 52.037 -0.223 0.000 0.683 216 A CB 1.464 20.358 19.000 -0.177 0.000 1.281 216 A HN 0.765 nan 8.150 nan 0.000 0.407 217 E N 1.196 121.226 120.200 -0.283 0.000 2.166 217 E HA 0.594 4.942 4.350 -0.003 0.000 0.275 217 E C -1.281 175.172 176.600 -0.244 0.000 0.941 217 E CA -0.561 55.652 56.400 -0.312 0.000 0.784 217 E CB 0.581 30.198 29.700 -0.137 0.000 1.115 217 E HN 0.412 nan 8.360 nan 0.000 0.399 218 F N 2.717 122.654 119.950 -0.022 0.000 2.518 218 F HA 0.167 4.692 4.527 -0.003 0.000 0.359 218 F C 0.867 176.694 175.800 0.045 0.000 1.118 218 F CA 0.114 58.127 58.000 0.021 0.000 1.287 218 F CB 0.478 39.435 39.000 -0.072 0.000 1.132 218 F HN 0.327 nan 8.300 nan 0.000 0.587 219 E N 0.843 121.217 120.200 0.290 0.000 2.343 219 E HA 0.374 4.722 4.350 -0.003 0.000 0.270 219 E C -0.940 175.729 176.600 0.114 0.000 0.895 219 E CA -0.999 55.492 56.400 0.153 0.000 0.767 219 E CB 2.310 32.079 29.700 0.115 0.000 1.248 219 E HN 0.197 nan 8.360 nan 0.000 0.440 220 V N 2.136 122.056 119.914 0.010 0.000 2.814 220 V HA -0.090 4.028 4.120 -0.003 0.000 0.307 220 V C 0.725 176.759 176.094 -0.100 0.000 1.089 220 V CA 1.095 63.319 62.300 -0.128 0.000 1.212 220 V CB -0.776 30.870 31.823 -0.294 0.000 0.912 220 V HN 0.867 nan 8.190 nan 0.000 0.497 221 H N -0.113 118.984 119.070 0.045 0.000 3.636 221 H HA -0.142 4.412 4.556 -0.003 0.000 0.179 221 H C 0.595 175.937 175.328 0.022 0.000 0.968 221 H CA 0.998 57.063 56.048 0.028 0.000 1.220 221 H CB -0.825 28.956 29.762 0.033 0.000 1.023 221 H HN 0.794 nan 8.280 nan 0.000 0.366 222 E N 1.090 121.370 120.200 0.133 0.000 2.318 222 E HA 0.486 4.834 4.350 -0.003 0.000 0.265 222 E C -0.262 176.324 176.600 -0.023 0.000 1.069 222 E CA -0.422 56.011 56.400 0.054 0.000 0.893 222 E CB 2.191 31.978 29.700 0.145 0.000 1.076 222 E HN -0.023 nan 8.360 nan 0.000 0.414 223 V N 2.471 122.264 119.914 -0.200 0.000 2.656 223 V HA 0.367 4.485 4.120 -0.003 0.000 0.307 223 V C -1.297 174.555 176.094 -0.403 0.000 1.051 223 V CA -0.748 61.424 62.300 -0.214 0.000 0.893 223 V CB 1.016 32.682 31.823 -0.260 0.000 0.999 223 V HN 0.559 nan 8.190 nan 0.000 0.426 224 Y N 1.419 121.697 120.300 -0.036 0.000 2.477 224 Y HA 0.712 5.260 4.550 -0.003 0.000 0.347 224 Y C 0.272 176.133 175.900 -0.065 0.000 0.981 224 Y CA -0.785 57.300 58.100 -0.026 0.000 1.033 224 Y CB 2.253 40.664 38.460 -0.082 0.000 1.245 224 Y HN 0.664 nan 8.280 nan 0.000 0.455 225 A N 3.020 125.904 122.820 0.107 0.000 2.582 225 A HA 0.575 4.893 4.320 -0.003 0.000 0.336 225 A C -0.892 176.647 177.584 -0.075 0.000 1.445 225 A CA -0.551 51.487 52.037 0.001 0.000 0.997 225 A CB -0.562 18.468 19.000 0.050 0.000 1.148 225 A HN 0.532 nan 8.150 nan 0.000 0.514 226 V N 2.821 122.525 119.914 -0.351 0.000 2.508 226 V HA 0.173 4.291 4.120 -0.003 0.000 0.281 226 V C -0.136 175.774 176.094 -0.307 0.000 1.041 226 V CA 0.130 62.196 62.300 -0.390 0.000 1.016 226 V CB 1.057 32.344 31.823 -0.893 0.000 0.984 226 V HN 0.824 nan 8.190 nan 0.000 0.478 227 D N 4.241 124.575 120.400 -0.110 0.000 2.505 227 D HA 0.405 5.043 4.640 -0.003 0.000 0.250 227 D C -0.902 175.248 176.300 -0.250 0.000 1.164 227 D CA -0.205 53.716 54.000 -0.133 0.000 0.870 227 D CB 1.903 42.652 40.800 -0.084 0.000 1.160 227 D HN 0.246 nan 8.370 nan 0.000 0.549 228 V N 4.997 124.733 119.914 -0.297 0.000 2.370 228 V HA 0.479 4.597 4.120 -0.003 0.000 0.279 228 V C -0.085 175.802 176.094 -0.345 0.000 1.029 228 V CA -0.540 61.452 62.300 -0.514 0.000 0.870 228 V CB 1.287 32.837 31.823 -0.456 0.000 0.984 228 V HN 0.452 nan 8.190 nan 0.000 0.451 229 L N 6.214 127.224 121.223 -0.355 0.000 2.372 229 L HA 0.652 4.989 4.340 -0.003 0.000 0.273 229 L C -0.681 176.053 176.870 -0.228 0.000 0.989 229 L CA -0.282 54.404 54.840 -0.257 0.000 0.841 229 L CB 2.014 43.943 42.059 -0.217 0.000 1.225 229 L HN 0.365 nan 8.230 nan 0.000 0.414 230 V N 1.400 121.200 119.914 -0.190 0.000 2.680 230 V HA 0.601 4.719 4.120 -0.003 0.000 0.309 230 V C -0.216 175.827 176.094 -0.085 0.000 1.052 230 V CA -0.519 61.701 62.300 -0.134 0.000 0.908 230 V CB 2.168 33.913 31.823 -0.131 0.000 1.001 230 V HN 0.706 nan 8.190 nan 0.000 0.431 231 S N 1.367 117.042 115.700 -0.042 0.000 2.578 231 S HA 0.395 4.863 4.470 -0.003 0.000 0.301 231 S C 1.110 175.728 174.600 0.029 0.000 1.091 231 S CA 0.081 58.273 58.200 -0.013 0.000 1.032 231 S CB 1.834 65.021 63.200 -0.021 0.000 1.064 231 S HN 1.006 nan 8.310 nan 0.000 0.508 232 S N 2.660 118.394 115.700 0.056 0.000 2.522 232 S HA 0.239 4.707 4.470 -0.003 0.000 0.227 232 S C 0.988 175.621 174.600 0.054 0.000 0.986 232 S CA 0.229 58.480 58.200 0.086 0.000 0.929 232 S CB -0.354 62.944 63.200 0.162 0.000 0.769 232 S HN 0.803 nan 8.310 nan 0.000 0.529 233 G N 0.836 109.649 108.800 0.023 0.000 2.890 233 G HA2 0.409 4.367 3.960 -0.003 0.000 0.189 233 G HA3 0.409 4.367 3.960 -0.003 0.000 0.189 233 G C 0.299 175.204 174.900 0.009 0.000 1.342 233 G CA -0.511 44.592 45.100 0.006 0.000 1.026 233 G HN 0.235 nan 8.290 nan 0.000 0.579 234 E N -0.301 119.898 120.200 -0.001 0.000 2.268 234 E HA 0.053 4.401 4.350 -0.003 0.000 0.195 234 E C 1.660 178.264 176.600 0.007 0.000 0.995 234 E CA 0.751 57.152 56.400 0.002 0.000 0.836 234 E CB 0.008 29.706 29.700 -0.004 0.000 0.763 234 E HN 0.862 nan 8.360 nan 0.000 0.491 235 G N 1.939 110.739 108.800 -0.001 0.000 2.136 235 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.242 235 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.242 235 G C 0.064 174.958 174.900 -0.010 0.000 0.989 235 G CA 0.176 45.273 45.100 -0.006 0.000 0.682 235 G HN 0.156 nan 8.290 nan 0.000 0.522 236 K N 0.919 121.314 120.400 -0.009 0.000 2.360 236 K HA 0.618 4.936 4.320 -0.003 0.000 0.235 236 K C 0.772 177.367 176.600 -0.009 0.000 1.077 236 K CA 0.154 56.437 56.287 -0.008 0.000 1.035 236 K CB 1.129 33.626 32.500 -0.004 0.000 1.623 236 K HN 0.527 nan 8.250 nan 0.000 0.462 237 A N 3.010 125.820 122.820 -0.017 0.000 2.498 237 A HA 0.159 4.477 4.320 -0.003 0.000 0.239 237 A C -0.225 177.363 177.584 0.007 0.000 1.068 237 A CA 0.310 52.339 52.037 -0.014 0.000 0.766 237 A CB 0.280 19.253 19.000 -0.043 0.000 1.003 237 A HN 0.594 nan 8.150 nan 0.000 0.497 238 K N 1.028 121.449 120.400 0.036 0.000 2.477 238 K HA 0.279 4.597 4.320 -0.003 0.000 0.255 238 K C -1.078 175.582 176.600 0.099 0.000 0.952 238 K CA -0.875 55.441 56.287 0.048 0.000 0.826 238 K CB 1.986 34.505 32.500 0.032 0.000 1.331 238 K HN 0.835 nan 8.250 nan 0.000 0.437 239 D N 0.818 121.266 120.400 0.080 0.000 2.399 239 D HA 0.154 4.792 4.640 -0.003 0.000 0.241 239 D C -0.577 175.773 176.300 0.084 0.000 1.133 239 D CA 0.258 54.323 54.000 0.109 0.000 0.890 239 D CB 1.235 42.075 40.800 0.066 0.000 1.201 239 D HN 0.634 nan 8.370 nan 0.000 0.432 240 A N 1.909 124.781 122.820 0.085 0.000 2.585 240 A HA 0.492 4.810 4.320 -0.003 0.000 0.281 240 A C 0.952 178.490 177.584 -0.077 0.000 0.945 240 A CA 0.403 52.396 52.037 -0.074 0.000 1.031 240 A CB 0.074 18.875 19.000 -0.330 0.000 1.221 240 A HN 0.767 nan 8.150 nan 0.000 0.496 241 G N -0.430 108.372 108.800 0.005 0.000 2.159 241 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.256 241 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.256 241 G C 0.277 175.206 174.900 0.048 0.000 0.977 241 G CA 0.579 45.687 45.100 0.013 0.000 0.652 241 G HN 0.895 nan 8.290 nan 0.000 0.531 242 Q N 0.556 120.418 119.800 0.104 0.000 2.304 242 Q HA 0.499 4.837 4.340 -0.003 0.000 0.260 242 Q C 0.835 176.928 176.000 0.154 0.000 0.965 242 Q CA -0.423 55.484 55.803 0.173 0.000 0.898 242 Q CB 0.407 29.348 28.738 0.338 0.000 1.196 242 Q HN 0.452 nan 8.270 nan 0.000 0.402 243 R N 2.851 123.435 120.500 0.140 0.000 2.484 243 R HA 0.086 4.424 4.340 -0.003 0.000 0.293 243 R C -0.736 175.624 176.300 0.099 0.000 1.023 243 R CA 0.152 56.317 56.100 0.109 0.000 1.037 243 R CB 0.275 30.634 30.300 0.098 0.000 0.951 243 R HN 0.654 nan 8.270 nan 0.000 0.418 244 T N 3.453 118.047 114.554 0.067 0.000 2.870 244 T HA 0.053 4.401 4.350 -0.003 0.000 0.300 244 T C 1.159 175.860 174.700 0.000 0.000 0.989 244 T CA 0.161 62.248 62.100 -0.023 0.000 1.139 244 T CB 1.253 70.032 68.868 -0.148 0.000 0.920 244 T HN 0.786 nan 8.240 nan 0.000 0.537 245 T N -0.217 114.295 114.554 -0.070 0.000 2.958 245 T HA 0.345 4.693 4.350 -0.003 0.000 0.256 245 T C 0.510 175.148 174.700 -0.104 0.000 0.983 245 T CA -0.174 61.924 62.100 -0.004 0.000 0.924 245 T CB 0.082 68.926 68.868 -0.039 0.000 1.136 245 T HN 0.464 nan 8.240 nan 0.000 0.506 246 I N 1.797 122.171 120.570 -0.326 0.000 2.336 246 I HA 0.550 4.717 4.170 -0.003 0.000 0.292 246 I C -1.087 174.666 176.117 -0.607 0.000 0.991 246 I CA -1.161 59.846 61.300 -0.489 0.000 1.227 246 I CB 1.092 38.740 38.000 -0.587 0.000 1.366 246 I HN 0.106 nan 8.210 nan 0.000 0.466 247 Y N 4.669 124.581 120.300 -0.647 0.000 2.609 247 Y HA 0.537 5.085 4.550 -0.004 0.000 0.342 247 Y C -0.400 175.167 175.900 -0.556 0.000 1.058 247 Y CA -0.995 56.834 58.100 -0.450 0.000 1.055 247 Y CB 2.135 40.315 38.460 -0.467 0.000 1.292 247 Y HN 0.418 nan 8.280 nan 0.000 0.476 248 K N 0.971 121.468 120.400 0.162 0.000 2.426 248 K HA 0.627 4.945 4.320 -0.003 0.000 0.251 248 K C -1.269 175.516 176.600 0.307 0.000 0.941 248 K CA -1.129 55.300 56.287 0.236 0.000 0.808 248 K CB 2.485 35.164 32.500 0.298 0.000 1.265 248 K HN 0.688 nan 8.250 nan 0.000 0.432 249 R N 1.365 122.063 120.500 0.330 0.000 2.537 249 R HA -0.005 4.333 4.340 -0.003 0.000 0.280 249 R C -0.862 175.536 176.300 0.164 0.000 1.058 249 R CA 0.004 56.236 56.100 0.220 0.000 1.057 249 R CB 0.516 30.884 30.300 0.112 0.000 0.973 249 R HN 0.699 nan 8.270 nan 0.000 0.438 250 D N 5.437 125.931 120.400 0.156 0.000 2.473 250 D HA 0.220 4.858 4.640 -0.003 0.000 0.226 250 D C -1.918 174.453 176.300 0.118 0.000 1.089 250 D CA -2.448 51.625 54.000 0.122 0.000 0.883 250 D CB 1.754 42.622 40.800 0.113 0.000 1.029 250 D HN 0.306 nan 8.370 nan 0.000 0.517 251 P HA -0.078 nan 4.420 nan 0.000 0.230 251 P C 1.185 178.534 177.300 0.082 0.000 1.158 251 P CA 0.602 63.751 63.100 0.081 0.000 0.769 251 P CB 0.193 31.917 31.700 0.041 0.000 0.807 252 S N -2.192 113.554 115.700 0.077 0.000 2.522 252 S HA 0.022 4.490 4.470 -0.003 0.000 0.227 252 S C 0.917 175.564 174.600 0.079 0.000 0.986 252 S CA 0.464 58.705 58.200 0.068 0.000 0.929 252 S CB -0.511 62.724 63.200 0.058 0.000 0.769 252 S HN -0.097 nan 8.310 nan 0.000 0.529 253 K N 1.959 122.420 120.400 0.103 0.000 2.221 253 K HA 0.556 4.874 4.320 -0.003 0.000 0.258 253 K C -0.618 176.067 176.600 0.141 0.000 0.944 253 K CA -0.368 55.987 56.287 0.114 0.000 0.823 253 K CB 1.462 34.033 32.500 0.119 0.000 1.113 253 K HN 0.264 nan 8.250 nan 0.000 0.431 254 Q N 1.762 121.638 119.800 0.127 0.000 2.372 254 Q HA 0.462 4.799 4.340 -0.003 0.000 0.273 254 Q C -1.352 174.738 176.000 0.150 0.000 1.078 254 Q CA -0.838 55.032 55.803 0.112 0.000 0.806 254 Q CB 2.624 31.398 28.738 0.061 0.000 1.332 254 Q HN 0.627 nan 8.270 nan 0.000 0.435 255 Y N -1.061 119.182 120.300 -0.094 0.000 2.424 255 Y HA 0.468 5.016 4.550 -0.004 0.000 0.323 255 Y C -0.520 175.238 175.900 -0.237 0.000 1.174 255 Y CA -0.627 57.385 58.100 -0.146 0.000 1.060 255 Y CB 1.766 40.148 38.460 -0.131 0.000 1.314 255 Y HN 0.714 nan 8.280 nan 0.000 0.439 256 G N 6.528 114.879 108.800 -0.747 0.000 2.444 256 G HA2 0.442 4.400 3.960 -0.003 0.000 0.303 256 G HA3 0.442 4.400 3.960 -0.003 0.000 0.303 256 G C -0.686 173.821 174.900 -0.655 0.000 1.032 256 G CA -0.466 44.280 45.100 -0.591 0.000 1.137 256 G HN 0.660 nan 8.290 nan 0.000 0.430 257 L N 1.935 122.973 121.223 -0.307 0.000 2.439 257 L HA 0.181 4.519 4.340 -0.003 0.000 0.269 257 L C 1.583 178.399 176.870 -0.089 0.000 1.179 257 L CA -0.237 54.557 54.840 -0.076 0.000 0.828 257 L CB 1.009 43.072 42.059 0.005 0.000 1.106 257 L HN 0.513 nan 8.230 nan 0.000 0.467 258 K N 1.443 121.836 120.400 -0.011 0.000 2.262 258 K HA 0.171 4.489 4.320 -0.003 0.000 0.200 258 K C -0.064 176.534 176.600 -0.005 0.000 1.049 258 K CA 0.538 56.813 56.287 -0.020 0.000 0.979 258 K CB 0.212 32.722 32.500 0.017 0.000 0.773 258 K HN 0.459 nan 8.250 nan 0.000 0.474 259 M N 1.482 121.092 119.600 0.016 0.000 2.300 259 M HA 0.134 4.612 4.480 -0.003 0.000 0.348 259 M C 1.051 177.362 176.300 0.019 0.000 1.151 259 M CA -0.191 55.119 55.300 0.016 0.000 1.046 259 M CB 1.376 33.989 32.600 0.023 0.000 1.647 259 M HN -0.003 nan 8.290 nan 0.000 0.451 260 K N 0.617 121.026 120.400 0.015 0.000 2.147 260 K HA -0.135 4.183 4.320 -0.003 0.000 0.205 260 K C 1.276 177.904 176.600 0.045 0.000 1.049 260 K CA 2.138 58.439 56.287 0.024 0.000 0.936 260 K CB -0.596 31.914 32.500 0.017 0.000 0.722 260 K HN 0.753 nan 8.250 nan 0.000 0.446 261 T N -1.057 113.521 114.554 0.040 0.000 2.746 261 T HA -0.084 4.264 4.350 -0.003 0.000 0.267 261 T C 2.115 176.871 174.700 0.092 0.000 1.039 261 T CA 1.535 63.666 62.100 0.051 0.000 1.142 261 T CB -0.488 68.387 68.868 0.011 0.000 0.866 261 T HN 0.234 nan 8.240 nan 0.000 0.444 262 S N 1.469 117.218 115.700 0.081 0.000 2.368 262 S HA 0.000 4.468 4.470 -0.003 0.000 0.224 262 S C 2.272 176.994 174.600 0.204 0.000 1.029 262 S CA 0.824 59.107 58.200 0.139 0.000 0.988 262 S CB -0.291 62.969 63.200 0.100 0.000 0.838 262 S HN 0.505 nan 8.310 nan 0.000 0.462 263 R N 1.235 121.808 120.500 0.121 0.000 2.081 263 R HA -0.002 4.336 4.340 -0.003 0.000 0.235 263 R C 2.604 179.017 176.300 0.189 0.000 1.131 263 R CA 1.315 57.481 56.100 0.110 0.000 0.960 263 R CB -0.521 29.796 30.300 0.027 0.000 0.856 263 R HN 0.414 nan 8.270 nan 0.000 0.436 264 A N 0.689 123.602 122.820 0.154 0.000 1.930 264 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 264 A C 1.934 179.624 177.584 0.177 0.000 1.175 264 A CA 0.950 53.074 52.037 0.144 0.000 0.627 264 A CB -0.568 18.499 19.000 0.112 0.000 0.815 264 A HN 0.343 nan 8.150 nan 0.000 0.443 265 F N -0.285 119.699 119.950 0.056 0.000 2.102 265 F HA -0.170 4.355 4.527 -0.003 0.000 0.298 265 F C 1.910 177.738 175.800 0.047 0.000 1.105 265 F CA 1.810 59.807 58.000 -0.005 0.000 1.239 265 F CB -0.628 38.315 39.000 -0.095 0.000 0.991 265 F HN 0.306 nan 8.300 nan 0.000 0.474 266 F N 0.247 120.185 119.950 -0.020 0.000 2.087 266 F HA -0.295 4.230 4.527 -0.003 0.000 0.299 266 F C 2.746 178.473 175.800 -0.121 0.000 1.100 266 F CA 2.169 60.123 58.000 -0.077 0.000 1.226 266 F CB -1.088 37.934 39.000 0.037 0.000 0.983 266 F HN 0.068 nan 8.300 nan 0.000 0.479 267 S N -0.354 115.398 115.700 0.086 0.000 2.368 267 S HA -0.204 4.264 4.470 -0.003 0.000 0.225 267 S C 1.947 176.442 174.600 -0.175 0.000 1.030 267 S CA 1.621 59.802 58.200 -0.032 0.000 0.999 267 S CB -0.442 62.802 63.200 0.073 0.000 0.844 267 S HN 0.618 nan 8.310 nan 0.000 0.459 268 E N 0.056 120.165 120.200 -0.153 0.000 2.072 268 E HA -0.086 4.262 4.350 -0.003 0.000 0.191 268 E C 2.130 178.546 176.600 -0.306 0.000 0.985 268 E CA 1.281 57.581 56.400 -0.167 0.000 0.801 268 E CB -0.173 29.543 29.700 0.027 0.000 0.750 268 E HN 0.342 nan 8.360 nan 0.000 0.452 269 V N 1.506 121.181 119.914 -0.398 0.000 2.287 269 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 269 V C 2.389 178.262 176.094 -0.369 0.000 1.053 269 V CA 2.221 64.276 62.300 -0.408 0.000 1.027 269 V CB -0.456 31.024 31.823 -0.572 0.000 0.646 269 V HN 0.308 nan 8.190 nan 0.000 0.447 270 E N 0.247 120.181 120.200 -0.444 0.000 2.051 270 E HA -0.274 4.074 4.350 -0.003 0.000 0.192 270 E C 2.442 178.865 176.600 -0.295 0.000 0.991 270 E CA 1.532 57.706 56.400 -0.377 0.000 0.799 270 E CB -0.167 29.254 29.700 -0.464 0.000 0.748 270 E HN 0.495 nan 8.360 nan 0.000 0.449 271 R N 0.206 120.524 120.500 -0.303 0.000 2.073 271 R HA -0.119 4.219 4.340 -0.003 0.000 0.234 271 R C 2.337 178.424 176.300 -0.356 0.000 1.134 271 R CA 1.720 57.657 56.100 -0.272 0.000 0.952 271 R CB -0.023 30.135 30.300 -0.236 0.000 0.850 271 R HN 0.093 nan 8.270 nan 0.000 0.433 272 R N -1.442 118.712 120.500 -0.576 0.000 2.127 272 R HA 0.018 4.356 4.340 -0.003 0.000 0.217 272 R C 1.096 176.866 176.300 -0.883 0.000 1.074 272 R CA 1.032 56.583 56.100 -0.914 0.000 0.991 272 R CB 0.218 29.581 30.300 -1.562 0.000 0.895 272 R HN 0.259 nan 8.270 nan 0.000 0.450 273 F N -0.911 118.913 119.950 -0.210 0.000 2.831 273 F HA 0.255 4.780 4.527 -0.003 0.000 0.334 273 F C 0.678 176.415 175.800 -0.105 0.000 1.071 273 F CA -0.662 57.255 58.000 -0.137 0.000 1.172 273 F CB 0.129 39.026 39.000 -0.172 0.000 1.054 273 F HN -0.123 nan 8.300 nan 0.000 0.572 274 D N 0.950 121.328 120.400 -0.036 0.000 3.927 274 D HA -0.327 4.311 4.640 -0.003 0.000 0.142 274 D C 1.269 177.573 176.300 0.006 0.000 0.830 274 D CA 2.466 56.426 54.000 -0.067 0.000 1.091 274 D CB -0.847 39.894 40.800 -0.099 0.000 0.495 274 D HN 0.174 nan 8.370 nan 0.000 0.489 275 A N -0.642 122.186 122.820 0.012 0.000 2.535 275 A HA 0.357 4.675 4.320 -0.003 0.000 0.273 275 A C 0.064 177.699 177.584 0.085 0.000 1.267 275 A CA -0.204 51.868 52.037 0.059 0.000 0.940 275 A CB 0.216 19.233 19.000 0.028 0.000 1.101 275 A HN 0.248 nan 8.150 nan 0.000 0.521 276 M N 1.066 120.723 119.600 0.094 0.000 2.211 276 M HA 0.300 4.778 4.480 -0.003 0.000 0.356 276 M C -2.655 173.710 176.300 0.109 0.000 1.216 276 M CA -2.694 52.653 55.300 0.078 0.000 1.134 276 M CB 0.081 32.721 32.600 0.066 0.000 1.564 276 M HN -0.098 nan 8.290 nan 0.000 0.463 277 P HA 0.074 nan 4.420 nan 0.000 0.265 277 P C -1.180 175.911 177.300 -0.348 0.000 1.187 277 P CA 0.342 63.245 63.100 -0.329 0.000 0.766 277 P CB 0.203 31.481 31.700 -0.703 0.000 0.820 278 F N -1.345 118.300 119.950 -0.509 0.000 2.643 278 F HA 0.726 5.251 4.527 -0.003 0.000 0.314 278 F C -0.537 175.003 175.800 -0.434 0.000 1.096 278 F CA -1.150 56.454 58.000 -0.659 0.000 0.953 278 F CB 1.011 39.200 39.000 -1.352 0.000 1.345 278 F HN 0.121 nan 8.300 nan 0.000 0.468 279 T N 1.651 116.084 114.554 -0.202 0.000 2.867 279 T HA 0.408 4.756 4.350 -0.003 0.000 0.282 279 T C 0.826 175.664 174.700 0.230 0.000 1.000 279 T CA -0.708 61.335 62.100 -0.095 0.000 1.042 279 T CB 0.946 69.736 68.868 -0.129 0.000 0.973 279 T HN 0.791 nan 8.240 nan 0.000 0.465 280 L N 3.268 124.655 121.223 0.273 0.000 2.353 280 L HA 0.011 4.349 4.340 -0.003 0.000 0.220 280 L C 2.784 179.870 176.870 0.360 0.000 1.133 280 L CA 0.897 56.001 54.840 0.439 0.000 0.798 280 L CB -0.331 41.901 42.059 0.287 0.000 0.922 280 L HN 0.689 nan 8.230 nan 0.000 0.445 281 R N 0.372 120.987 120.500 0.193 0.000 2.237 281 R HA -0.114 4.224 4.340 -0.003 0.000 0.219 281 R C 2.106 178.489 176.300 0.139 0.000 1.080 281 R CA 0.933 57.113 56.100 0.133 0.000 0.995 281 R CB -0.053 30.276 30.300 0.048 0.000 0.875 281 R HN 0.338 nan 8.270 nan 0.000 0.462 282 A N -0.135 122.778 122.820 0.155 0.000 2.209 282 A HA 0.034 4.352 4.320 -0.003 0.000 0.212 282 A C 0.246 177.750 177.584 -0.133 0.000 1.158 282 A CA 0.605 52.659 52.037 0.029 0.000 0.742 282 A CB -0.051 18.970 19.000 0.035 0.000 0.790 282 A HN 0.159 nan 8.150 nan 0.000 0.472 287 K N 1.889 122.310 120.400 0.035 0.000 2.026 287 K HA -0.088 4.230 4.320 -0.003 0.000 0.208 287 K C 1.529 178.108 176.600 -0.035 0.000 1.048 287 K CA 2.100 58.387 56.287 0.000 0.000 0.929 287 K CB 0.110 32.615 32.500 0.008 0.000 0.713 287 K HN -0.092 nan 8.250 nan 0.000 0.439 288 K N 0.067 120.460 120.400 -0.012 0.000 2.283 288 K HA 0.048 4.365 4.320 -0.003 0.000 0.202 288 K C 1.936 178.443 176.600 -0.154 0.000 1.048 288 K CA 1.060 57.324 56.287 -0.038 0.000 0.948 288 K CB -0.139 32.380 32.500 0.033 0.000 0.742 288 K HN 0.267 nan 8.250 nan 0.000 0.458 289 A N 1.362 124.079 122.820 -0.172 0.000 1.897 289 A HA -0.090 4.228 4.320 -0.003 0.000 0.215 289 A C 1.993 179.198 177.584 -0.632 0.000 1.181 289 A CA 0.993 52.720 52.037 -0.517 0.000 0.620 289 A CB -0.276 18.610 19.000 -0.190 0.000 0.821 289 A HN 0.148 nan 8.150 nan 0.000 0.443 290 R N -0.222 120.100 120.500 -0.296 0.000 2.103 290 R HA -0.219 4.119 4.340 -0.003 0.000 0.242 290 R C 2.388 178.530 176.300 -0.264 0.000 1.142 290 R CA 2.092 58.055 56.100 -0.228 0.000 0.960 290 R CB -0.628 29.612 30.300 -0.101 0.000 0.858 290 R HN 0.851 nan 8.270 nan 0.000 0.439 291 M N -1.754 117.697 119.600 -0.248 0.000 2.193 291 M HA 0.119 4.597 4.480 -0.003 0.000 0.265 291 M C 2.188 178.325 176.300 -0.272 0.000 1.071 291 M CA 2.021 57.201 55.300 -0.201 0.000 1.140 291 M CB -0.546 31.981 32.600 -0.121 0.000 1.369 291 M HN 0.040 nan 8.290 nan 0.000 0.423 292 G N 1.077 109.604 108.800 -0.454 0.000 2.422 292 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.218 292 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.218 292 G C 1.475 176.031 174.900 -0.574 0.000 1.146 292 G CA 1.001 45.792 45.100 -0.515 0.000 0.769 292 G HN 0.335 nan 8.290 nan 0.000 0.547 293 V N 0.541 119.934 119.914 -0.870 0.000 2.332 293 V HA -0.202 3.916 4.120 -0.003 0.000 0.248 293 V C 3.049 178.983 176.094 -0.267 0.000 1.055 293 V CA 1.602 63.578 62.300 -0.540 0.000 1.038 293 V CB -0.321 31.160 31.823 -0.569 0.000 0.651 293 V HN 0.269 nan 8.190 nan 0.000 0.450 294 V N -0.277 119.511 119.914 -0.211 0.000 2.233 294 V HA -0.329 3.789 4.120 -0.003 0.000 0.247 294 V C 2.416 178.475 176.094 -0.058 0.000 1.050 294 V CA 2.531 64.766 62.300 -0.109 0.000 1.010 294 V CB -0.621 31.151 31.823 -0.086 0.000 0.637 294 V HN 0.640 nan 8.190 nan 0.000 0.444 295 E N -0.973 119.215 120.200 -0.019 0.000 2.106 295 E HA -0.219 4.129 4.350 -0.003 0.000 0.192 295 E C 2.238 178.915 176.600 0.127 0.000 0.984 295 E CA 1.699 58.147 56.400 0.079 0.000 0.806 295 E CB -0.107 29.664 29.700 0.120 0.000 0.750 295 E HN 0.683 nan 8.360 nan 0.000 0.458 296 C N 0.228 119.593 119.300 0.108 0.000 2.446 296 C HA 0.000 4.458 4.460 -0.003 0.000 0.277 296 C C 2.822 177.877 174.990 0.108 0.000 1.275 296 C CA 0.838 59.959 59.018 0.171 0.000 1.727 296 C CB -0.901 27.003 27.740 0.273 0.000 2.010 296 C HN 0.579 nan 8.230 nan 0.000 0.486 297 A N 0.542 123.381 122.820 0.031 0.000 1.898 297 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 297 A C 2.061 179.635 177.584 -0.015 0.000 1.181 297 A CA 2.115 54.177 52.037 0.042 0.000 0.620 297 A CB -0.500 18.531 19.000 0.053 0.000 0.819 297 A HN 0.531 nan 8.150 nan 0.000 0.442 298 K N -0.176 120.167 120.400 -0.094 0.000 2.063 298 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 298 K C 1.244 177.583 176.600 -0.435 0.000 1.048 298 K CA 1.747 57.873 56.287 -0.267 0.000 0.928 298 K CB -0.329 31.957 32.500 -0.356 0.000 0.713 298 K HN 0.659 nan 8.250 nan 0.000 0.442 299 H N 0.179 119.136 119.070 -0.189 0.000 2.537 299 H HA 0.160 4.714 4.556 -0.004 0.000 0.295 299 H C -0.364 174.894 175.328 -0.117 0.000 1.054 299 H CA 0.515 56.382 56.048 -0.301 0.000 1.156 299 H CB 0.242 29.549 29.762 -0.758 0.000 1.468 299 H HN 0.360 nan 8.280 nan 0.000 0.551 300 E N -0.078 120.133 120.200 0.019 0.000 3.286 300 E HA -0.216 4.132 4.350 -0.003 0.000 0.292 300 E C 0.971 177.643 176.600 0.119 0.000 0.928 300 E CA 0.304 56.739 56.400 0.059 0.000 0.982 300 E CB -1.471 28.252 29.700 0.038 0.000 1.500 300 E HN 0.449 nan 8.360 nan 0.000 0.441 301 L N -0.195 121.126 121.223 0.163 0.000 2.217 301 L HA 0.067 4.405 4.340 -0.003 0.000 0.211 301 L C 1.158 178.170 176.870 0.236 0.000 1.107 301 L CA 0.895 55.877 54.840 0.237 0.000 0.783 301 L CB -0.030 42.228 42.059 0.332 0.000 0.919 301 L HN 0.097 nan 8.230 nan 0.000 0.442 302 L N 0.090 121.442 121.223 0.215 0.000 2.346 302 L HA 0.377 4.715 4.340 -0.003 0.000 0.276 302 L C -0.286 176.732 176.870 0.247 0.000 1.006 302 L CA -0.290 54.702 54.840 0.253 0.000 0.817 302 L CB 2.107 44.304 42.059 0.230 0.000 1.272 302 L HN 0.035 nan 8.230 nan 0.000 0.421 303 Q N 5.371 125.308 119.800 0.229 0.000 2.290 303 Q HA 0.446 4.784 4.340 -0.003 0.000 0.259 303 Q C -2.512 173.517 176.000 0.048 0.000 0.941 303 Q CA -1.742 54.114 55.803 0.089 0.000 0.912 303 Q CB 2.188 30.912 28.738 -0.025 0.000 1.244 303 Q HN 0.241 nan 8.270 nan 0.000 0.441 304 P HA 0.183 nan 4.420 nan 0.000 0.281 304 P C -1.184 175.823 177.300 -0.488 0.000 1.249 304 P CA -0.227 62.618 63.100 -0.426 0.000 0.810 304 P CB 0.512 32.025 31.700 -0.311 0.000 1.008 305 F N 1.449 121.096 119.950 -0.505 0.000 2.310 305 F HA 0.280 4.806 4.527 -0.003 0.000 0.365 305 F C 0.874 176.507 175.800 -0.279 0.000 1.080 305 F CA -0.560 57.151 58.000 -0.481 0.000 1.187 305 F CB 0.096 38.626 39.000 -0.784 0.000 1.465 305 F HN 0.066 nan 8.300 nan 0.000 0.496 306 N N 1.130 119.850 118.700 0.034 0.000 2.482 306 N HA 0.172 4.910 4.740 -0.003 0.000 0.260 306 N C -0.399 175.247 175.510 0.226 0.000 1.236 306 N CA -0.173 52.926 53.050 0.082 0.000 0.938 306 N CB 1.612 40.123 38.487 0.040 0.000 1.128 306 N HN 0.098 nan 8.380 nan 0.000 0.448 307 V N 2.895 122.899 119.914 0.149 0.000 2.368 307 V HA 0.266 4.384 4.120 -0.003 0.000 0.266 307 V C 0.533 176.624 176.094 -0.004 0.000 1.045 307 V CA -0.368 61.981 62.300 0.083 0.000 0.899 307 V CB -0.027 31.894 31.823 0.163 0.000 1.006 307 V HN 0.343 nan 8.190 nan 0.000 0.470 308 L N 5.356 126.475 121.223 -0.174 0.000 2.334 308 L HA 0.678 5.016 4.340 -0.003 0.000 0.272 308 L C -1.064 175.585 176.870 -0.368 0.000 1.020 308 L CA -0.768 54.000 54.840 -0.119 0.000 0.812 308 L CB 1.742 43.751 42.059 -0.083 0.000 1.264 308 L HN 0.463 nan 8.230 nan 0.000 0.439 309 Y N -0.352 119.909 120.300 -0.066 0.000 2.492 309 Y HA 0.365 4.913 4.550 -0.003 0.000 0.346 309 Y C 0.121 175.969 175.900 -0.087 0.000 0.997 309 Y CA -0.916 57.129 58.100 -0.091 0.000 1.025 309 Y CB 1.872 40.275 38.460 -0.094 0.000 1.263 309 Y HN 0.437 nan 8.280 nan 0.000 0.454 310 E N 1.368 121.589 120.200 0.036 0.000 2.385 310 E HA 0.149 4.497 4.350 -0.003 0.000 0.254 310 E C -0.485 176.111 176.600 -0.007 0.000 1.228 310 E CA -0.759 55.638 56.400 -0.005 0.000 0.956 310 E CB 0.807 30.478 29.700 -0.049 0.000 1.116 310 E HN 0.513 nan 8.360 nan 0.000 0.507 311 K N 1.400 121.777 120.400 -0.038 0.000 2.485 311 K HA -0.080 4.238 4.320 -0.003 0.000 0.277 311 K C 0.190 176.734 176.600 -0.092 0.000 0.990 311 K CA 0.189 56.442 56.287 -0.056 0.000 0.994 311 K CB 0.402 32.870 32.500 -0.053 0.000 0.906 311 K HN 0.388 nan 8.250 nan 0.000 0.488 312 E N 2.030 122.172 120.200 -0.096 0.000 2.502 312 E HA -0.084 4.263 4.350 -0.003 0.000 0.261 312 E C 0.634 177.140 176.600 -0.156 0.000 0.974 312 E CA 1.183 57.509 56.400 -0.124 0.000 0.936 312 E CB 0.092 29.730 29.700 -0.104 0.000 0.926 312 E HN 0.826 nan 8.360 nan 0.000 0.459 313 G N 3.500 112.160 108.800 -0.232 0.000 2.241 313 G HA2 -0.226 3.731 3.960 -0.003 0.000 0.244 313 G HA3 -0.226 3.731 3.960 -0.003 0.000 0.244 313 G C 0.073 174.678 174.900 -0.492 0.000 0.998 313 G CA 0.270 45.192 45.100 -0.297 0.000 0.621 313 G HN 0.577 nan 8.290 nan 0.000 0.519 314 E N -0.211 119.747 120.200 -0.403 0.000 2.342 314 E HA 0.673 5.021 4.350 -0.003 0.000 0.257 314 E C -0.447 175.776 176.600 -0.629 0.000 1.150 314 E CA -0.228 55.940 56.400 -0.387 0.000 0.926 314 E CB 0.539 30.146 29.700 -0.154 0.000 1.074 314 E HN 0.214 nan 8.360 nan 0.000 0.449 315 F N -0.528 119.392 119.950 -0.049 0.000 2.532 315 F HA 0.357 4.882 4.527 -0.004 0.000 0.321 315 F C -0.124 175.619 175.800 -0.095 0.000 1.089 315 F CA -0.981 56.974 58.000 -0.076 0.000 0.926 315 F CB 1.660 40.619 39.000 -0.068 0.000 1.168 315 F HN -0.046 nan 8.300 nan 0.000 0.459 316 V N 2.529 122.470 119.914 0.045 0.000 2.487 316 V HA 0.827 4.945 4.120 -0.003 0.000 0.298 316 V C -0.326 175.704 176.094 -0.107 0.000 1.028 316 V CA -0.793 61.473 62.300 -0.056 0.000 0.860 316 V CB 1.419 33.173 31.823 -0.115 0.000 0.991 316 V HN 0.923 nan 8.190 nan 0.000 0.427 317 A N 4.286 127.016 122.820 -0.150 0.000 2.337 317 A HA 0.897 5.215 4.320 -0.003 0.000 0.331 317 A C -0.663 176.726 177.584 -0.325 0.000 1.137 317 A CA -0.609 51.274 52.037 -0.257 0.000 0.807 317 A CB 1.778 20.640 19.000 -0.231 0.000 1.250 317 A HN 0.793 nan 8.150 nan 0.000 0.468 318 Q N 0.665 120.153 119.800 -0.519 0.000 2.315 318 Q HA 0.653 4.991 4.340 -0.003 0.000 0.273 318 Q C -2.309 173.211 176.000 -0.800 0.000 1.053 318 Q CA -0.401 55.118 55.803 -0.473 0.000 0.817 318 Q CB 1.531 30.074 28.738 -0.325 0.000 1.326 318 Q HN 0.607 nan 8.270 nan 0.000 0.423 319 F N 2.032 121.925 119.950 -0.096 0.000 2.539 319 F HA 0.510 5.035 4.527 -0.004 0.000 0.318 319 F C -0.368 175.444 175.800 0.021 0.000 1.135 319 F CA -0.654 57.349 58.000 0.006 0.000 0.915 319 F CB 2.165 41.162 39.000 -0.005 0.000 1.176 319 F HN 0.364 nan 8.300 nan 0.000 0.440 320 K N 4.408 124.950 120.400 0.238 0.000 2.427 320 K HA 0.753 5.070 4.320 -0.003 0.000 0.252 320 K C -1.797 174.952 176.600 0.248 0.000 0.931 320 K CA -0.568 55.787 56.287 0.113 0.000 0.793 320 K CB 1.840 34.346 32.500 0.009 0.000 1.211 320 K HN 0.551 nan 8.250 nan 0.000 0.426 321 F N -0.995 119.010 119.950 0.092 0.000 2.631 321 F HA 0.508 5.033 4.527 -0.004 0.000 0.308 321 F C -1.058 174.792 175.800 0.084 0.000 1.097 321 F CA -0.925 57.128 58.000 0.088 0.000 0.952 321 F CB 1.683 40.724 39.000 0.069 0.000 1.307 321 F HN 0.189 nan 8.300 nan 0.000 0.450 322 T N 2.393 117.095 114.554 0.245 0.000 2.829 322 T HA 0.620 4.968 4.350 -0.003 0.000 0.282 322 T C -1.165 173.667 174.700 0.220 0.000 0.990 322 T CA -0.645 61.540 62.100 0.143 0.000 1.028 322 T CB 1.613 70.565 68.868 0.140 0.000 0.951 322 T HN 0.748 nan 8.240 nan 0.000 0.460 323 V N 4.413 124.413 119.914 0.144 0.000 2.709 323 V HA 0.625 4.743 4.120 -0.003 0.000 0.308 323 V C -1.679 174.427 176.094 0.021 0.000 1.062 323 V CA -0.974 61.415 62.300 0.149 0.000 0.901 323 V CB 1.796 33.780 31.823 0.269 0.000 1.003 323 V HN 0.668 nan 8.190 nan 0.000 0.425 324 L N 6.676 127.883 121.223 -0.028 0.000 2.287 324 L HA 0.521 4.859 4.340 -0.003 0.000 0.287 324 L C -0.046 176.815 176.870 -0.016 0.000 1.022 324 L CA 0.044 54.833 54.840 -0.085 0.000 0.814 324 L CB 1.539 43.517 42.059 -0.136 0.000 1.217 324 L HN 0.518 nan 8.230 nan 0.000 0.420 325 L N 4.988 126.218 121.223 0.011 0.000 2.387 325 L HA 0.257 4.595 4.340 -0.003 0.000 0.267 325 L C 0.006 176.872 176.870 -0.007 0.000 1.197 325 L CA -0.124 54.725 54.840 0.015 0.000 1.070 325 L CB -0.192 41.901 42.059 0.056 0.000 1.349 325 L HN 0.531 nan 8.230 nan 0.000 0.422 326 M N 2.443 122.038 119.600 -0.010 0.000 2.247 326 M HA 0.255 4.733 4.480 -0.003 0.000 0.326 326 M C -1.144 175.126 176.300 -0.049 0.000 1.134 326 M CA -2.241 53.055 55.300 -0.006 0.000 1.136 326 M CB 0.368 32.974 32.600 0.010 0.000 1.454 326 M HN -0.003 nan 8.290 nan 0.000 0.467 327 P HA -0.144 nan 4.420 nan 0.000 0.216 327 P C 0.692 177.970 177.300 -0.036 0.000 1.153 327 P CA 1.446 64.502 63.100 -0.074 0.000 0.858 327 P CB 0.137 31.812 31.700 -0.041 0.000 0.789 328 N N -0.940 117.750 118.700 -0.017 0.000 2.521 328 N HA 0.128 4.866 4.740 -0.003 0.000 0.188 328 N C 1.037 176.538 175.510 -0.014 0.000 1.146 328 N CA 1.137 54.180 53.050 -0.012 0.000 0.893 328 N CB 0.142 38.627 38.487 -0.003 0.000 0.975 328 N HN 0.184 nan 8.380 nan 0.000 0.451 329 G N 0.232 109.020 108.800 -0.019 0.000 2.340 329 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.527 329 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.527 329 G C -3.227 171.662 174.900 -0.019 0.000 1.381 329 G CA -1.180 43.908 45.100 -0.020 0.000 1.001 329 G HN -0.152 nan 8.290 nan 0.000 0.626 330 P HA 0.372 nan 4.420 nan 0.000 0.267 330 P C -0.111 177.184 177.300 -0.008 0.000 1.205 330 P CA 0.130 63.222 63.100 -0.015 0.000 0.765 330 P CB 0.662 32.348 31.700 -0.023 0.000 0.828 331 M N 3.711 123.312 119.600 0.002 0.000 2.046 331 M HA 0.295 4.773 4.480 -0.003 0.000 0.309 331 M C -0.176 176.139 176.300 0.025 0.000 0.935 331 M CA -0.751 54.551 55.300 0.004 0.000 0.915 331 M CB 0.991 33.592 32.600 0.002 0.000 1.474 331 M HN 0.161 nan 8.290 nan 0.000 0.415 332 R N 4.559 125.072 120.500 0.023 0.000 2.389 332 R HA 0.306 4.644 4.340 -0.003 0.000 0.295 332 R C 0.625 176.965 176.300 0.067 0.000 1.075 332 R CA 0.059 56.197 56.100 0.063 0.000 1.005 332 R CB 0.486 30.766 30.300 -0.034 0.000 0.987 332 R HN 0.955 nan 8.270 nan 0.000 0.452 333 I N -0.420 120.215 120.570 0.108 0.000 4.181 333 I HA 0.240 4.408 4.170 -0.003 0.000 0.331 333 I C -0.112 176.080 176.117 0.125 0.000 1.312 333 I CA -0.399 60.964 61.300 0.104 0.000 1.146 333 I CB 0.845 38.913 38.000 0.114 0.000 1.074 333 I HN 0.465 nan 8.210 nan 0.000 0.402 334 T N -0.462 114.187 114.554 0.157 0.000 2.896 334 T HA 0.801 5.149 4.350 -0.003 0.000 0.297 334 T C -0.286 174.518 174.700 0.172 0.000 1.108 334 T CA -0.107 62.089 62.100 0.160 0.000 1.004 334 T CB 2.147 71.125 68.868 0.183 0.000 1.159 334 T HN 0.414 nan 8.240 nan 0.000 0.499 335 S N -0.196 115.591 115.700 0.146 0.000 2.597 335 S HA 0.730 5.198 4.470 -0.003 0.000 0.274 335 S C -0.185 174.495 174.600 0.134 0.000 1.132 335 S CA -0.663 57.628 58.200 0.152 0.000 0.835 335 S CB 0.871 64.111 63.200 0.068 0.000 1.092 335 S HN 1.478 nan 8.310 nan 0.000 0.457 336 G N 0.535 109.458 108.800 0.204 0.000 2.477 336 G HA2 0.676 4.634 3.960 -0.003 0.000 0.304 336 G HA3 0.676 4.634 3.960 -0.003 0.000 0.304 336 G C -2.704 172.157 174.900 -0.065 0.000 1.175 336 G CA -2.004 43.092 45.100 -0.006 0.000 0.907 336 G HN 0.609 nan 8.290 nan 0.000 0.509 337 P HA 0.153 nan 4.420 nan 0.000 0.244 337 P C -0.930 176.451 177.300 0.134 0.000 1.769 337 P CA -0.382 62.660 63.100 -0.098 0.000 1.102 337 P CB -0.173 31.433 31.700 -0.156 0.000 1.937 338 F N 2.320 122.330 119.950 0.099 0.000 2.420 338 F HA 0.327 4.852 4.527 -0.004 0.000 0.352 338 F C 0.473 176.268 175.800 -0.008 0.000 1.108 338 F CA -0.849 57.214 58.000 0.105 0.000 1.162 338 F CB 1.080 39.914 39.000 -0.277 0.000 1.118 338 F HN 0.043 nan 8.300 nan 0.000 0.510 339 E N 8.855 128.636 120.200 -0.700 0.000 2.183 339 E HA 0.374 4.722 4.350 -0.003 0.000 0.250 339 E C -2.159 173.954 176.600 -0.811 0.000 0.901 339 E CA -2.487 53.579 56.400 -0.557 0.000 0.741 339 E CB 1.092 30.616 29.700 -0.294 0.000 1.182 339 E HN 0.300 nan 8.360 nan 0.000 0.425 340 P HA -0.118 nan 4.420 nan 0.000 0.218 340 P C 0.105 177.323 177.300 -0.137 0.000 1.148 340 P CA 0.886 63.789 63.100 -0.329 0.000 0.822 340 P CB 0.387 32.096 31.700 0.015 0.000 0.784 341 D N -0.733 119.566 120.400 -0.168 0.000 2.378 341 D HA -0.063 4.575 4.640 -0.003 0.000 0.222 341 D C 1.695 177.877 176.300 -0.197 0.000 0.980 341 D CA 0.361 54.286 54.000 -0.125 0.000 0.907 341 D CB -0.475 40.263 40.800 -0.104 0.000 0.899 341 D HN 0.110 nan 8.370 nan 0.000 0.527 342 L N -0.374 120.630 121.223 -0.365 0.000 2.395 342 L HA 0.007 4.345 4.340 -0.003 0.000 0.218 342 L C -0.399 176.048 176.870 -0.704 0.000 1.130 342 L CA 0.884 55.365 54.840 -0.599 0.000 0.826 342 L CB -0.205 41.319 42.059 -0.891 0.000 0.941 342 L HN -0.116 nan 8.230 nan 0.000 0.451 343 Y N -0.277 119.973 120.300 -0.083 0.000 2.341 343 Y HA 0.462 5.010 4.550 -0.004 0.000 0.338 343 Y C 0.087 175.986 175.900 -0.002 0.000 0.965 343 Y CA -1.011 57.069 58.100 -0.032 0.000 1.108 343 Y CB 1.101 39.560 38.460 -0.001 0.000 1.180 343 Y HN -0.152 nan 8.280 nan 0.000 0.458 344 K N 2.328 122.808 120.400 0.132 0.000 2.450 344 K HA 0.613 4.931 4.320 -0.003 0.000 0.257 344 K C -0.972 175.703 176.600 0.125 0.000 0.953 344 K CA -0.370 55.979 56.287 0.104 0.000 0.844 344 K CB 1.259 33.790 32.500 0.051 0.000 1.103 344 K HN 0.640 nan 8.250 nan 0.000 0.429 345 S N 2.816 118.612 115.700 0.160 0.000 2.537 345 S HA 0.194 4.662 4.470 -0.003 0.000 0.301 345 S C 0.579 175.269 174.600 0.149 0.000 1.092 345 S CA -0.551 57.760 58.200 0.185 0.000 1.048 345 S CB 1.451 64.844 63.200 0.322 0.000 1.053 345 S HN 0.760 nan 8.310 nan 0.000 0.501 346 E N 2.031 122.302 120.200 0.119 0.000 2.265 346 E HA -0.050 4.298 4.350 -0.003 0.000 0.196 346 E C 0.130 176.766 176.600 0.059 0.000 0.996 346 E CA 0.949 57.395 56.400 0.076 0.000 0.832 346 E CB 0.037 29.773 29.700 0.059 0.000 0.756 346 E HN 0.573 nan 8.360 nan 0.000 0.491 347 M N 0.273 119.922 119.600 0.082 0.000 2.654 347 M HA 0.245 4.723 4.480 -0.003 0.000 0.310 347 M C -0.302 175.938 176.300 -0.101 0.000 1.211 347 M CA -0.392 54.873 55.300 -0.059 0.000 0.947 347 M CB 1.909 34.407 32.600 -0.170 0.000 1.647 347 M HN -0.111 nan 8.290 nan 0.000 0.481 348 E N -0.593 119.434 120.200 -0.288 0.000 2.430 348 E HA 0.509 4.857 4.350 -0.003 0.000 0.279 348 E C -1.571 174.820 176.600 -0.349 0.000 1.003 348 E CA -1.104 55.150 56.400 -0.244 0.000 0.801 348 E CB 1.421 31.112 29.700 -0.015 0.000 1.313 348 E HN 0.327 nan 8.360 nan 0.000 0.459 349 V N 2.498 122.298 119.914 -0.189 0.000 2.529 349 V HA -0.049 4.069 4.120 -0.003 0.000 0.292 349 V C 0.676 176.730 176.094 -0.067 0.000 1.028 349 V CA 0.361 62.595 62.300 -0.110 0.000 1.074 349 V CB 0.887 32.729 31.823 0.032 0.000 0.958 349 V HN 0.692 nan 8.190 nan 0.000 0.481 350 Q N 1.821 121.580 119.800 -0.068 0.000 2.378 350 Q HA 0.113 4.451 4.340 -0.003 0.000 0.229 350 Q C 0.534 176.523 176.000 -0.019 0.000 0.882 350 Q CA -0.001 55.777 55.803 -0.041 0.000 0.936 350 Q CB 0.285 28.994 28.738 -0.048 0.000 1.092 350 Q HN 0.920 nan 8.270 nan 0.000 0.535 351 D N 0.569 120.962 120.400 -0.013 0.000 2.417 351 D HA 0.168 4.806 4.640 -0.003 0.000 0.250 351 D C 1.018 177.320 176.300 0.003 0.000 1.166 351 D CA 0.334 54.333 54.000 -0.001 0.000 0.881 351 D CB 1.068 41.871 40.800 0.005 0.000 1.164 351 D HN 0.125 nan 8.370 nan 0.000 0.467 352 A N 4.049 126.871 122.820 0.002 0.000 1.883 352 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 352 A C 1.871 179.458 177.584 0.005 0.000 1.186 352 A CA 1.534 53.573 52.037 0.003 0.000 0.624 352 A CB -0.517 18.484 19.000 0.002 0.000 0.822 352 A HN 0.796 nan 8.150 nan 0.000 0.444 353 E N -0.936 119.266 120.200 0.004 0.000 2.106 353 E HA -0.139 4.209 4.350 -0.003 0.000 0.192 353 E C 1.900 178.504 176.600 0.006 0.000 0.984 353 E CA 0.931 57.333 56.400 0.003 0.000 0.806 353 E CB -0.197 29.503 29.700 -0.001 0.000 0.750 353 E HN 0.413 nan 8.360 nan 0.000 0.458 354 L N 1.549 122.779 121.223 0.011 0.000 2.027 354 L HA -0.170 4.168 4.340 -0.003 0.000 0.206 354 L C 1.937 178.823 176.870 0.025 0.000 1.074 354 L CA 1.801 56.653 54.840 0.020 0.000 0.745 354 L CB -0.303 41.773 42.059 0.028 0.000 0.898 354 L HN -0.065 nan 8.230 nan 0.000 0.433 355 K N -1.073 119.341 120.400 0.023 0.000 2.063 355 K HA -0.188 4.130 4.320 -0.003 0.000 0.208 355 K C 2.064 178.676 176.600 0.020 0.000 1.048 355 K CA 1.464 57.766 56.287 0.026 0.000 0.928 355 K CB -0.360 32.152 32.500 0.020 0.000 0.713 355 K HN 0.408 nan 8.250 nan 0.000 0.442 356 A N 1.355 124.183 122.820 0.013 0.000 1.877 356 A HA -0.174 4.144 4.320 -0.003 0.000 0.216 356 A C 2.118 179.707 177.584 0.007 0.000 1.186 356 A CA 1.291 53.333 52.037 0.008 0.000 0.620 356 A CB -0.650 18.352 19.000 0.004 0.000 0.822 356 A HN 0.260 nan 8.150 nan 0.000 0.443 357 L N -0.211 121.016 121.223 0.006 0.000 2.013 357 L HA -0.163 4.175 4.340 -0.003 0.000 0.212 357 L C 2.262 179.135 176.870 0.004 0.000 1.073 357 L CA 1.928 56.769 54.840 0.002 0.000 0.753 357 L CB -0.449 41.611 42.059 0.000 0.000 0.890 357 L HN 0.408 nan 8.230 nan 0.000 0.432 358 L N -1.284 119.949 121.223 0.016 0.000 2.217 358 L HA -0.149 4.189 4.340 -0.003 0.000 0.211 358 L C 2.473 179.354 176.870 0.018 0.000 1.107 358 L CA 0.884 55.736 54.840 0.020 0.000 0.783 358 L CB -0.401 41.683 42.059 0.042 0.000 0.919 358 L HN 0.411 nan 8.230 nan 0.000 0.442 359 Q N -0.450 119.360 119.800 0.018 0.000 2.331 359 Q HA -0.004 4.334 4.340 -0.003 0.000 0.203 359 Q C 1.119 177.123 176.000 0.007 0.000 0.944 359 Q CA 0.340 56.153 55.803 0.016 0.000 0.892 359 Q CB 0.226 28.974 28.738 0.017 0.000 0.983 359 Q HN 0.521 nan 8.270 nan 0.000 0.482 360 S N -0.321 115.380 115.700 0.001 0.000 2.584 360 S HA 0.146 4.614 4.470 -0.003 0.000 0.270 360 S C 0.188 174.782 174.600 -0.010 0.000 1.346 360 S CA -0.750 57.447 58.200 -0.005 0.000 1.018 360 S CB 1.608 64.804 63.200 -0.008 0.000 0.899 360 S HN 0.045 nan 8.310 nan 0.000 0.542 361 S N 0.796 116.488 115.700 -0.012 0.000 2.580 361 S HA 0.599 5.067 4.470 -0.003 0.000 0.274 361 S C 0.294 174.878 174.600 -0.026 0.000 1.329 361 S CA -0.185 58.005 58.200 -0.017 0.000 1.036 361 S CB 0.058 63.250 63.200 -0.014 0.000 0.919 361 S HN 1.136 nan 8.310 nan 0.000 0.515 362 A N 0.000 122.799 122.820 -0.036 0.000 2.254 362 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 362 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 362 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 362 A HN 0.000 nan 8.150 nan 0.000 0.486