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 3mkm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKRKIILDC DPGHDDAIAI MMAAKHPAID LLGITIVAGN QTLDKTLING DATA SEQUENCE LNVCQKLEIN VPVYAGMPQP IMRQQIVADN IHGDTGLDGP VFEPLTRQAE DATA SEQUENCE STHAVKYIID TLMASDGDIT LVPVGPLSNI AVAMRMQPAI LPKIREIVLM DATA SEQUENCE GGAYGTGNFT PSAEFNIFAD PEAARVVFTS GVPLVMMGLD LTNQTVCTPD DATA SEQUENCE VIARMERAGG PAGELFSDIM NFTLKTQFEN YGLAGGPVHD ATCIGYLINP DATA SEQUENCE DGIKTQEMYV EVDVNSGPCY GRTVCDELGV LGKPANTKVG ITIDTDWFWG DATA SEQUENCE LVEECVRGYI K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 E N 2.099 122.314 120.200 0.024 0.000 7.423 2 E HA -0.089 4.258 4.350 -0.004 0.000 0.390 2 E C -0.610 176.010 176.600 0.035 0.000 0.628 2 E CA 0.969 57.384 56.400 0.024 0.000 1.042 2 E CB -0.523 29.188 29.700 0.018 0.000 0.940 2 E HN 0.811 nan 8.360 nan 0.000 0.271 3 K N 4.118 124.540 120.400 0.037 0.000 2.401 3 K HA 0.176 4.493 4.320 -0.004 0.000 0.278 3 K C 0.126 176.754 176.600 0.046 0.000 1.018 3 K CA -0.449 55.867 56.287 0.050 0.000 0.981 3 K CB 0.574 33.101 32.500 0.046 0.000 0.933 3 K HN 0.295 nan 8.250 nan 0.000 0.477 4 R N 3.191 123.724 120.500 0.055 0.000 2.234 4 R HA 0.116 4.454 4.340 -0.004 0.000 0.324 4 R C -0.101 176.232 176.300 0.056 0.000 1.054 4 R CA -0.222 55.909 56.100 0.051 0.000 0.912 4 R CB 0.509 30.842 30.300 0.055 0.000 1.030 4 R HN 0.467 nan 8.270 nan 0.000 0.455 5 K N 3.831 124.259 120.400 0.047 0.000 2.368 5 K HA 0.266 4.583 4.320 -0.004 0.000 0.282 5 K C 0.563 177.195 176.600 0.052 0.000 1.035 5 K CA 0.085 56.401 56.287 0.049 0.000 0.973 5 K CB 0.589 33.111 32.500 0.036 0.000 0.957 5 K HN 0.555 nan 8.250 nan 0.000 0.474 6 I N -0.412 120.197 120.570 0.065 0.000 2.865 6 I HA 0.515 4.683 4.170 -0.004 0.000 0.302 6 I C -0.991 175.178 176.117 0.085 0.000 1.140 6 I CA -1.163 60.178 61.300 0.069 0.000 1.021 6 I CB 1.795 39.842 38.000 0.078 0.000 1.233 6 I HN 0.418 nan 8.210 nan 0.000 0.427 7 I N 5.176 125.795 120.570 0.081 0.000 2.355 7 I HA 0.326 4.494 4.170 -0.004 0.000 0.288 7 I C -0.932 175.244 176.117 0.099 0.000 0.999 7 I CA -0.759 60.611 61.300 0.117 0.000 1.163 7 I CB 1.842 39.911 38.000 0.115 0.000 1.316 7 I HN 0.439 nan 8.210 nan 0.000 0.454 8 L N 6.781 128.069 121.223 0.108 0.000 2.261 8 L HA 0.383 4.720 4.340 -0.004 0.000 0.289 8 L C -0.607 176.313 176.870 0.084 0.000 1.059 8 L CA 0.202 55.095 54.840 0.088 0.000 0.816 8 L CB 0.796 42.907 42.059 0.086 0.000 1.191 8 L HN 0.478 nan 8.230 nan 0.000 0.431 9 D N 4.394 124.835 120.400 0.068 0.000 2.303 9 D HA 0.634 5.272 4.640 -0.004 0.000 0.236 9 D C -0.901 175.426 176.300 0.046 0.000 1.068 9 D CA -0.120 53.915 54.000 0.058 0.000 0.830 9 D CB 0.801 41.630 40.800 0.049 0.000 1.109 9 D HN 0.798 nan 8.370 nan 0.000 0.496 10 C N 2.338 121.659 119.300 0.036 0.000 3.321 10 C HA 0.729 5.187 4.460 -0.004 0.000 0.329 10 C C -1.645 173.352 174.990 0.011 0.000 1.394 10 C CA -0.911 58.124 59.018 0.029 0.000 1.291 10 C CB 1.661 29.419 27.740 0.031 0.000 1.606 10 C HN 0.653 nan 8.230 nan 0.000 0.463 11 D N -0.997 119.405 120.400 0.004 0.000 2.739 11 D HA 0.351 4.988 4.640 -0.004 0.000 0.335 11 D C -2.998 173.263 176.300 -0.064 0.000 1.216 11 D CA -1.318 52.673 54.000 -0.014 0.000 0.808 11 D CB 0.170 40.984 40.800 0.024 0.000 1.121 11 D HN 0.388 nan 8.370 nan 0.000 0.499 12 P HA 0.378 nan 4.420 nan 0.000 0.263 12 P C 0.628 177.831 177.300 -0.161 0.000 1.195 12 P CA 0.884 63.917 63.100 -0.111 0.000 0.762 12 P CB 0.734 32.374 31.700 -0.100 0.000 0.799 13 G N 2.400 111.060 108.800 -0.234 0.000 3.434 13 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.686 13 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.686 13 G C 0.178 175.015 174.900 -0.104 0.000 1.099 13 G CA -0.649 44.288 45.100 -0.271 0.000 0.931 13 G HN 0.523 nan 8.290 nan 0.000 0.520 14 H N 1.350 120.496 119.070 0.127 0.000 2.276 14 H HA -0.049 4.504 4.556 -0.005 0.000 0.301 14 H C 2.523 177.924 175.328 0.121 0.000 1.073 14 H CA 2.390 58.543 56.048 0.175 0.000 1.311 14 H CB 0.200 30.125 29.762 0.271 0.000 1.379 14 H HN 0.680 nan 8.280 nan 0.000 0.494 15 D N 0.570 121.150 120.400 0.301 0.000 2.219 15 D HA -0.140 4.497 4.640 -0.004 0.000 0.205 15 D C 1.105 177.500 176.300 0.160 0.000 0.970 15 D CA 1.196 55.326 54.000 0.218 0.000 0.851 15 D CB -0.612 40.350 40.800 0.270 0.000 0.943 15 D HN 0.417 nan 8.370 nan 0.000 0.488 16 D N 1.458 121.930 120.400 0.119 0.000 2.116 16 D HA -0.134 4.503 4.640 -0.004 0.000 0.193 16 D C 2.220 178.558 176.300 0.062 0.000 0.998 16 D CA 2.397 56.441 54.000 0.073 0.000 0.836 16 D CB -0.246 40.565 40.800 0.018 0.000 0.951 16 D HN 0.358 nan 8.370 nan 0.000 0.449 17 A N 0.639 123.484 122.820 0.041 0.000 1.933 17 A HA -0.164 4.153 4.320 -0.004 0.000 0.218 17 A C 2.032 179.657 177.584 0.068 0.000 1.175 17 A CA 0.976 53.032 52.037 0.032 0.000 0.628 17 A CB -0.504 18.503 19.000 0.012 0.000 0.814 17 A HN 0.132 nan 8.150 nan 0.000 0.444 18 I N 0.036 120.663 120.570 0.095 0.000 2.315 18 I HA -0.205 3.962 4.170 -0.004 0.000 0.248 18 I C 2.903 179.114 176.117 0.157 0.000 1.117 18 I CA 1.236 62.623 61.300 0.145 0.000 1.404 18 I CB -1.769 36.338 38.000 0.178 0.000 1.071 18 I HN 0.351 nan 8.210 nan 0.000 0.419 19 A N 1.272 124.178 122.820 0.144 0.000 1.883 19 A HA -0.182 4.135 4.320 -0.004 0.000 0.217 19 A C 2.410 180.067 177.584 0.121 0.000 1.186 19 A CA 1.540 53.660 52.037 0.138 0.000 0.624 19 A CB -0.840 18.237 19.000 0.128 0.000 0.822 19 A HN 0.365 nan 8.150 nan 0.000 0.444 20 I N -0.820 119.810 120.570 0.100 0.000 2.163 20 I HA -0.297 3.870 4.170 -0.004 0.000 0.243 20 I C 2.767 178.960 176.117 0.127 0.000 1.085 20 I CA 1.700 63.055 61.300 0.092 0.000 1.347 20 I CB -0.297 37.735 38.000 0.054 0.000 1.044 20 I HN 0.420 nan 8.210 nan 0.000 0.408 21 M N 0.504 120.178 119.600 0.122 0.000 2.080 21 M HA -0.248 4.229 4.480 -0.004 0.000 0.260 21 M C 2.377 178.843 176.300 0.277 0.000 1.068 21 M CA 2.112 57.506 55.300 0.157 0.000 1.109 21 M CB -0.360 32.280 32.600 0.067 0.000 1.342 21 M HN 0.207 nan 8.290 nan 0.000 0.405 22 M N -0.309 119.412 119.600 0.203 0.000 2.099 22 M HA -0.141 4.337 4.480 -0.004 0.000 0.262 22 M C 2.326 178.731 176.300 0.174 0.000 1.067 22 M CA 1.833 57.240 55.300 0.179 0.000 1.124 22 M CB -0.709 31.957 32.600 0.111 0.000 1.353 22 M HN 0.422 nan 8.290 nan 0.000 0.410 23 A N 0.440 123.351 122.820 0.152 0.000 1.908 23 A HA -0.096 4.221 4.320 -0.004 0.000 0.218 23 A C 2.277 179.944 177.584 0.138 0.000 1.181 23 A CA 2.034 54.152 52.037 0.135 0.000 0.627 23 A CB -0.944 18.127 19.000 0.119 0.000 0.818 23 A HN 0.528 nan 8.150 nan 0.000 0.445 24 A N -1.715 121.200 122.820 0.158 0.000 2.167 24 A HA 0.087 4.404 4.320 -0.004 0.000 0.214 24 A C 1.938 179.577 177.584 0.092 0.000 1.151 24 A CA 2.000 54.122 52.037 0.141 0.000 0.735 24 A CB -0.154 18.957 19.000 0.186 0.000 0.802 24 A HN 0.404 nan 8.150 nan 0.000 0.467 25 K N -1.117 119.336 120.400 0.089 0.000 2.424 25 K HA 0.082 4.400 4.320 -0.004 0.000 0.198 25 K C 0.548 177.134 176.600 -0.025 0.000 1.190 25 K CA 0.003 56.251 56.287 -0.067 0.000 0.935 25 K CB -0.162 32.222 32.500 -0.193 0.000 1.087 25 K HN 0.444 nan 8.250 nan 0.000 0.524 26 H N 2.679 121.744 119.070 -0.008 0.000 2.803 26 H HA 0.089 4.643 4.556 -0.004 0.000 0.330 26 H C -1.808 173.520 175.328 -0.000 0.000 1.057 26 H CA -1.295 54.750 56.048 -0.005 0.000 1.458 26 H CB 1.579 31.352 29.762 0.019 0.000 1.470 26 H HN 0.022 nan 8.280 nan 0.000 0.560 27 P HA -0.069 nan 4.420 nan 0.000 0.225 27 P C 0.810 178.145 177.300 0.058 0.000 1.148 27 P CA 0.891 63.925 63.100 -0.109 0.000 0.779 27 P CB 0.112 31.700 31.700 -0.187 0.000 0.780 28 A N -0.708 122.288 122.820 0.293 0.000 2.208 28 A HA 0.114 4.432 4.320 -0.004 0.000 0.209 28 A C 1.033 178.722 177.584 0.174 0.000 1.161 28 A CA 0.527 52.719 52.037 0.258 0.000 0.782 28 A CB -0.399 18.790 19.000 0.315 0.000 0.816 28 A HN 0.058 nan 8.150 nan 0.000 0.477 29 I N 0.051 120.727 120.570 0.177 0.000 2.474 29 I HA 0.313 4.480 4.170 -0.004 0.000 0.294 29 I C -1.300 174.872 176.117 0.092 0.000 1.005 29 I CA -0.791 60.582 61.300 0.121 0.000 1.113 29 I CB 1.665 39.742 38.000 0.128 0.000 1.289 29 I HN 0.004 nan 8.210 nan 0.000 0.436 30 D N 6.092 126.538 120.400 0.077 0.000 2.477 30 D HA 0.225 4.862 4.640 -0.004 0.000 0.239 30 D C -0.819 175.526 176.300 0.075 0.000 1.102 30 D CA -0.499 53.540 54.000 0.066 0.000 0.901 30 D CB 0.713 41.545 40.800 0.054 0.000 1.026 30 D HN 0.251 nan 8.370 nan 0.000 0.515 31 L N 5.157 126.428 121.223 0.081 0.000 2.433 31 L HA 0.212 4.549 4.340 -0.004 0.000 0.284 31 L C 0.667 177.596 176.870 0.099 0.000 1.120 31 L CA 0.154 55.049 54.840 0.092 0.000 0.879 31 L CB 0.187 42.301 42.059 0.092 0.000 1.232 31 L HN 0.499 nan 8.230 nan 0.000 0.454 32 L N 4.314 125.609 121.223 0.120 0.000 2.095 32 L HA 0.276 4.614 4.340 -0.004 0.000 0.204 32 L C 1.159 178.153 176.870 0.206 0.000 1.080 32 L CA 0.749 55.681 54.840 0.154 0.000 0.759 32 L CB -0.554 41.602 42.059 0.162 0.000 0.914 32 L HN 0.784 nan 8.230 nan 0.000 0.439 33 G N -0.622 108.312 108.800 0.224 0.000 2.632 33 G HA2 0.575 4.533 3.960 -0.004 0.000 0.292 33 G HA3 0.575 4.533 3.960 -0.004 0.000 0.292 33 G C -1.705 173.302 174.900 0.178 0.000 1.465 33 G CA -0.526 44.706 45.100 0.219 0.000 0.824 33 G HN -0.099 nan 8.290 nan 0.000 0.509 34 I N 1.329 121.970 120.570 0.119 0.000 2.433 34 I HA 0.499 4.667 4.170 -0.004 0.000 0.292 34 I C 0.237 176.424 176.117 0.116 0.000 1.001 34 I CA -0.722 60.634 61.300 0.094 0.000 1.119 34 I CB 2.525 40.544 38.000 0.032 0.000 1.289 34 I HN 0.597 nan 8.210 nan 0.000 0.438 35 T N 4.424 119.049 114.554 0.118 0.000 2.856 35 T HA 0.691 5.039 4.350 -0.004 0.000 0.283 35 T C -0.473 174.257 174.700 0.049 0.000 1.008 35 T CA -0.757 61.410 62.100 0.111 0.000 0.997 35 T CB 1.791 70.745 68.868 0.143 0.000 0.992 35 T HN 0.174 nan 8.240 nan 0.000 0.454 36 I N 2.515 123.095 120.570 0.016 0.000 2.474 36 I HA 0.654 4.821 4.170 -0.004 0.000 0.294 36 I C -0.222 175.886 176.117 -0.014 0.000 1.005 36 I CA -1.204 60.089 61.300 -0.011 0.000 1.113 36 I CB 1.557 39.533 38.000 -0.041 0.000 1.289 36 I HN 0.598 nan 8.210 nan 0.000 0.436 37 V N 4.560 124.470 119.914 -0.005 0.000 2.914 37 V HA 0.802 4.920 4.120 -0.004 0.000 0.314 37 V C 0.039 176.134 176.094 0.002 0.000 1.084 37 V CA -0.627 61.673 62.300 0.000 0.000 0.963 37 V CB 2.167 33.995 31.823 0.009 0.000 1.025 37 V HN 0.929 nan 8.190 nan 0.000 0.432 38 A N 3.200 126.024 122.820 0.006 0.000 2.498 38 A HA 0.727 5.045 4.320 -0.004 0.000 0.239 38 A C 0.939 178.545 177.584 0.037 0.000 1.068 38 A CA 0.833 52.881 52.037 0.019 0.000 0.766 38 A CB 0.226 19.236 19.000 0.017 0.000 1.003 38 A HN 1.978 nan 8.150 nan 0.000 0.497 39 G N 0.434 109.286 108.800 0.087 0.000 3.178 39 G HA2 -0.008 3.949 3.960 -0.004 0.000 0.134 39 G HA3 -0.008 3.949 3.960 -0.004 0.000 0.134 39 G C 0.792 175.889 174.900 0.328 0.000 1.143 39 G CA 0.452 45.676 45.100 0.207 0.000 1.487 39 G HN 0.496 nan 8.290 nan 0.000 0.711 40 N N 0.590 119.408 118.700 0.196 0.000 2.091 40 N HA -0.049 4.689 4.740 -0.004 0.000 0.193 40 N C 0.912 176.458 175.510 0.061 0.000 1.021 40 N CA 1.363 54.414 53.050 0.002 0.000 0.862 40 N CB -0.004 38.327 38.487 -0.259 0.000 1.018 40 N HN 0.357 nan 8.380 nan 0.000 0.429 41 Q N -0.970 118.863 119.800 0.055 0.000 2.882 41 Q HA 0.236 4.573 4.340 -0.004 0.000 0.315 41 Q C -0.335 175.697 176.000 0.053 0.000 1.004 41 Q CA -0.443 55.396 55.803 0.061 0.000 0.777 41 Q CB 1.235 29.994 28.738 0.035 0.000 1.506 41 Q HN 0.246 nan 8.270 nan 0.000 0.489 42 T N -1.172 113.407 114.554 0.043 0.000 2.855 42 T HA 0.064 4.412 4.350 -0.004 0.000 0.314 42 T C 1.317 176.023 174.700 0.010 0.000 1.077 42 T CA -0.304 61.814 62.100 0.029 0.000 1.095 42 T CB 0.330 69.214 68.868 0.026 0.000 0.987 42 T HN 0.486 nan 8.240 nan 0.000 0.546 43 L N 1.450 122.676 121.223 0.005 0.000 2.046 43 L HA -0.067 4.270 4.340 -0.004 0.000 0.208 43 L C 2.399 179.255 176.870 -0.024 0.000 1.077 43 L CA 2.320 57.154 54.840 -0.011 0.000 0.747 43 L CB -1.208 40.844 42.059 -0.012 0.000 0.896 43 L HN 0.927 nan 8.230 nan 0.000 0.432 44 D N -0.500 119.890 120.400 -0.017 0.000 2.149 44 D HA -0.304 4.333 4.640 -0.004 0.000 0.194 44 D C 1.781 178.060 176.300 -0.035 0.000 1.001 44 D CA 1.992 55.978 54.000 -0.025 0.000 0.849 44 D CB -0.357 40.434 40.800 -0.015 0.000 0.939 44 D HN 0.459 nan 8.370 nan 0.000 0.449 45 K N -0.120 120.263 120.400 -0.029 0.000 2.098 45 K HA -0.031 4.287 4.320 -0.004 0.000 0.203 45 K C 2.559 179.124 176.600 -0.059 0.000 1.051 45 K CA 1.515 57.779 56.287 -0.038 0.000 0.957 45 K CB -0.195 32.294 32.500 -0.019 0.000 0.738 45 K HN 0.355 nan 8.250 nan 0.000 0.447 46 T N 0.501 115.025 114.554 -0.051 0.000 2.867 46 T HA -0.111 4.236 4.350 -0.004 0.000 0.268 46 T C 1.894 176.544 174.700 -0.083 0.000 1.057 46 T CA 0.701 62.761 62.100 -0.067 0.000 1.136 46 T CB -0.226 68.614 68.868 -0.046 0.000 0.874 46 T HN 0.016 nan 8.240 nan 0.000 0.466 47 L N 1.173 122.350 121.223 -0.076 0.000 1.994 47 L HA 0.145 4.483 4.340 -0.004 0.000 0.208 47 L C 2.417 179.217 176.870 -0.117 0.000 1.071 47 L CA 1.443 56.228 54.840 -0.091 0.000 0.745 47 L CB -0.856 41.154 42.059 -0.081 0.000 0.892 47 L HN 0.302 nan 8.230 nan 0.000 0.431 48 I N 0.017 120.519 120.570 -0.113 0.000 2.151 48 I HA -0.372 3.795 4.170 -0.004 0.000 0.243 48 I C 2.170 178.160 176.117 -0.211 0.000 1.080 48 I CA 1.494 62.710 61.300 -0.140 0.000 1.339 48 I CB -0.573 37.364 38.000 -0.105 0.000 1.039 48 I HN 0.416 nan 8.210 nan 0.000 0.409 49 N N 1.143 119.725 118.700 -0.197 0.000 2.069 49 N HA -0.156 4.582 4.740 -0.004 0.000 0.191 49 N C 1.867 177.207 175.510 -0.284 0.000 1.031 49 N CA 1.763 54.658 53.050 -0.257 0.000 0.852 49 N CB -0.999 37.381 38.487 -0.178 0.000 1.018 49 N HN 0.455 nan 8.380 nan 0.000 0.423 50 G N 1.231 109.915 108.800 -0.194 0.000 2.421 50 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.216 50 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.216 50 G C 1.692 176.480 174.900 -0.186 0.000 1.171 50 G CA 0.434 45.438 45.100 -0.161 0.000 0.775 50 G HN 0.235 nan 8.290 nan 0.000 0.543 51 L N 0.258 121.363 121.223 -0.196 0.000 2.042 51 L HA -0.126 4.211 4.340 -0.004 0.000 0.210 51 L C 2.701 179.420 176.870 -0.252 0.000 1.076 51 L CA 1.311 56.036 54.840 -0.191 0.000 0.749 51 L CB -0.576 41.383 42.059 -0.167 0.000 0.893 51 L HN 0.290 nan 8.230 nan 0.000 0.432 52 N N -0.644 117.808 118.700 -0.413 0.000 2.069 52 N HA -0.181 4.556 4.740 -0.004 0.000 0.191 52 N C 1.846 176.994 175.510 -0.603 0.000 1.031 52 N CA 1.210 53.833 53.050 -0.713 0.000 0.852 52 N CB -0.067 37.528 38.487 -1.486 0.000 1.018 52 N HN 0.045 nan 8.380 nan 0.000 0.423 53 V N 0.879 120.512 119.914 -0.469 0.000 2.295 53 V HA -0.301 3.816 4.120 -0.004 0.000 0.246 53 V C 2.411 178.460 176.094 -0.076 0.000 1.049 53 V CA 1.406 63.608 62.300 -0.163 0.000 1.024 53 V CB -0.545 31.216 31.823 -0.103 0.000 0.648 53 V HN 0.521 nan 8.190 nan 0.000 0.447 54 C N -0.705 118.539 119.300 -0.094 0.000 2.429 54 C HA -0.195 4.262 4.460 -0.004 0.000 0.277 54 C C 2.827 177.801 174.990 -0.026 0.000 1.262 54 C CA 1.441 60.434 59.018 -0.042 0.000 1.733 54 C CB -1.002 26.706 27.740 -0.054 0.000 2.010 54 C HN 0.672 nan 8.230 nan 0.000 0.483 55 Q N 1.084 120.851 119.800 -0.056 0.000 2.050 55 Q HA -0.243 4.094 4.340 -0.004 0.000 0.202 55 Q C 2.267 178.281 176.000 0.024 0.000 0.980 55 Q CA 1.782 57.571 55.803 -0.023 0.000 0.840 55 Q CB -0.157 28.555 28.738 -0.043 0.000 0.898 55 Q HN 0.669 nan 8.270 nan 0.000 0.424 56 K N -0.081 120.352 120.400 0.056 0.000 2.097 56 K HA -0.060 4.257 4.320 -0.004 0.000 0.205 56 K C 1.727 178.360 176.600 0.054 0.000 1.050 56 K CA 0.926 57.276 56.287 0.104 0.000 0.938 56 K CB 0.047 32.688 32.500 0.234 0.000 0.718 56 K HN 0.262 nan 8.250 nan 0.000 0.442 57 L N 0.944 122.183 121.223 0.026 0.000 2.591 57 L HA 0.071 4.408 4.340 -0.004 0.000 0.228 57 L C -0.312 176.632 176.870 0.125 0.000 1.133 57 L CA 0.291 55.133 54.840 0.003 0.000 0.880 57 L CB -0.217 41.766 42.059 -0.126 0.000 1.033 57 L HN 0.268 nan 8.230 nan 0.000 0.450 58 E N 0.497 120.749 120.200 0.086 0.000 2.320 58 E HA -0.226 4.122 4.350 -0.004 0.000 0.234 58 E C -0.163 176.496 176.600 0.099 0.000 1.183 58 E CA 0.195 56.644 56.400 0.082 0.000 0.713 58 E CB -1.567 28.184 29.700 0.084 0.000 1.226 58 E HN 0.453 nan 8.360 nan 0.000 0.382 59 I N 1.556 122.182 120.570 0.093 0.000 2.337 59 I HA 0.068 4.236 4.170 -0.004 0.000 0.291 59 I C 0.629 176.769 176.117 0.038 0.000 1.046 59 I CA -0.289 61.065 61.300 0.090 0.000 1.324 59 I CB 0.587 38.648 38.000 0.102 0.000 1.409 59 I HN 0.072 nan 8.210 nan 0.000 0.494 60 N N 7.183 125.902 118.700 0.031 0.000 3.234 60 N HA 0.269 5.007 4.740 -0.004 0.000 0.272 60 N C -0.944 174.570 175.510 0.006 0.000 1.254 60 N CA -0.006 53.049 53.050 0.008 0.000 1.087 60 N CB 1.259 39.752 38.487 0.009 0.000 1.356 60 N HN 0.203 nan 8.380 nan 0.000 0.511 61 V N 2.447 122.358 119.914 -0.006 0.000 2.656 61 V HA 0.437 4.554 4.120 -0.004 0.000 0.307 61 V C -2.043 174.012 176.094 -0.065 0.000 1.051 61 V CA -1.649 60.648 62.300 -0.005 0.000 0.893 61 V CB 2.779 34.617 31.823 0.025 0.000 0.999 61 V HN 0.316 nan 8.190 nan 0.000 0.426 62 P HA 0.248 nan 4.420 nan 0.000 0.271 62 P C -0.992 176.088 177.300 -0.367 0.000 1.216 62 P CA 0.035 62.964 63.100 -0.285 0.000 0.776 62 P CB 1.171 32.686 31.700 -0.310 0.000 0.881 63 V N 4.154 123.770 119.914 -0.496 0.000 2.495 63 V HA 0.343 4.461 4.120 -0.004 0.000 0.298 63 V C -0.619 175.127 176.094 -0.581 0.000 1.031 63 V CA -0.474 61.601 62.300 -0.374 0.000 0.871 63 V CB 1.084 32.776 31.823 -0.219 0.000 0.988 63 V HN 0.417 nan 8.190 nan 0.000 0.432 64 Y N 2.074 122.254 120.300 -0.200 0.000 2.376 64 Y HA 0.724 5.272 4.550 -0.004 0.000 0.340 64 Y C 0.469 176.270 175.900 -0.165 0.000 0.965 64 Y CA -0.738 57.245 58.100 -0.195 0.000 1.078 64 Y CB 1.905 40.221 38.460 -0.240 0.000 1.193 64 Y HN 0.712 nan 8.280 nan 0.000 0.452 65 A N 1.948 124.731 122.820 -0.062 0.000 2.366 65 A HA 0.664 4.981 4.320 -0.004 0.000 0.272 65 A C 0.572 177.954 177.584 -0.336 0.000 1.135 65 A CA 0.466 52.415 52.037 -0.146 0.000 0.804 65 A CB -0.008 18.907 19.000 -0.141 0.000 1.064 65 A HN 0.953 nan 8.150 nan 0.000 0.499 66 G N 1.315 109.951 108.800 -0.273 0.000 3.410 66 G HA2 0.479 4.436 3.960 -0.004 0.000 0.189 66 G HA3 0.479 4.436 3.960 -0.004 0.000 0.189 66 G C 0.048 174.880 174.900 -0.112 0.000 1.404 66 G CA -0.639 44.264 45.100 -0.328 0.000 0.898 66 G HN 0.534 nan 8.290 nan 0.000 0.650 67 M N 2.612 122.254 119.600 0.071 0.000 2.184 67 M HA 0.212 4.690 4.480 -0.004 0.000 0.351 67 M C -1.643 174.685 176.300 0.046 0.000 1.395 67 M CA -2.333 53.032 55.300 0.108 0.000 1.117 67 M CB 1.171 33.821 32.600 0.084 0.000 1.708 67 M HN 0.219 nan 8.290 nan 0.000 0.468 68 P HA 0.018 nan 4.420 nan 0.000 0.245 68 P C -0.168 177.144 177.300 0.020 0.000 1.206 68 P CA 0.758 63.874 63.100 0.027 0.000 0.781 68 P CB 0.785 32.503 31.700 0.031 0.000 0.994 69 Q N -0.167 119.644 119.800 0.018 0.000 2.462 69 Q HA 0.410 4.748 4.340 -0.004 0.000 0.285 69 Q C -2.801 173.192 176.000 -0.011 0.000 1.035 69 Q CA -2.065 53.739 55.803 0.002 0.000 0.799 69 Q CB 2.226 30.967 28.738 0.004 0.000 1.452 69 Q HN -0.013 nan 8.270 nan 0.000 0.404 70 P HA 0.182 nan 4.420 nan 0.000 0.274 70 P C 0.913 178.194 177.300 -0.032 0.000 1.256 70 P CA -0.198 62.872 63.100 -0.051 0.000 0.795 70 P CB 0.542 32.187 31.700 -0.091 0.000 1.038 71 I N -2.396 118.155 120.570 -0.032 0.000 2.546 71 I HA -0.066 4.101 4.170 -0.004 0.000 0.255 71 I C 1.724 177.832 176.117 -0.015 0.000 1.163 71 I CA 1.652 62.941 61.300 -0.019 0.000 1.457 71 I CB -0.239 37.751 38.000 -0.016 0.000 1.092 71 I HN 0.179 nan 8.210 nan 0.000 0.434 72 M N 0.661 120.251 119.600 -0.017 0.000 1.905 72 M HA 0.203 4.680 4.480 -0.004 0.000 0.222 72 M C 0.711 177.008 176.300 -0.005 0.000 1.280 72 M CA -0.094 55.202 55.300 -0.006 0.000 0.985 72 M CB 0.673 33.277 32.600 0.007 0.000 1.689 72 M HN 0.197 nan 8.290 nan 0.000 0.600 73 R N 1.158 121.653 120.500 -0.010 0.000 2.652 73 R HA 0.298 4.635 4.340 -0.004 0.000 0.271 73 R C -0.180 176.102 176.300 -0.029 0.000 1.129 73 R CA -0.405 55.692 56.100 -0.006 0.000 1.200 73 R CB 0.139 30.443 30.300 0.006 0.000 1.146 73 R HN 0.019 nan 8.270 nan 0.000 0.581 74 Q N 1.393 121.177 119.800 -0.026 0.000 2.296 74 Q HA 0.002 4.340 4.340 -0.004 0.000 0.262 74 Q C -0.766 175.212 176.000 -0.036 0.000 0.981 74 Q CA 0.211 56.001 55.803 -0.021 0.000 0.905 74 Q CB 1.061 29.796 28.738 -0.006 0.000 1.186 74 Q HN 0.602 nan 8.270 nan 0.000 0.399 75 Q N 3.620 123.406 119.800 -0.023 0.000 2.315 75 Q HA 0.233 4.570 4.340 -0.004 0.000 0.289 75 Q C -0.647 175.353 176.000 0.000 0.000 1.044 75 Q CA 0.089 55.877 55.803 -0.025 0.000 0.920 75 Q CB 0.295 29.033 28.738 0.000 0.000 1.214 75 Q HN 0.728 nan 8.270 nan 0.000 0.392 76 I N 0.900 121.461 120.570 -0.015 0.000 2.785 76 I HA 0.742 4.910 4.170 -0.004 0.000 0.302 76 I C -0.574 175.643 176.117 0.166 0.000 1.069 76 I CA -1.270 60.075 61.300 0.075 0.000 1.045 76 I CB 1.815 39.840 38.000 0.041 0.000 1.236 76 I HN 0.409 nan 8.210 nan 0.000 0.429 77 V N 1.015 121.083 119.914 0.256 0.000 3.113 77 V HA 0.918 5.036 4.120 -0.004 0.000 0.316 77 V C 0.249 176.507 176.094 0.273 0.000 1.125 77 V CA -0.387 62.087 62.300 0.290 0.000 1.026 77 V CB 1.589 33.519 31.823 0.178 0.000 1.080 77 V HN 1.047 nan 8.190 nan 0.000 0.444 78 A N 0.794 123.628 122.820 0.024 0.000 3.106 78 A HA 0.355 4.672 4.320 -0.004 0.000 0.306 78 A C 1.030 178.675 177.584 0.102 0.000 1.192 78 A CA 0.271 52.246 52.037 -0.104 0.000 0.994 78 A CB -0.937 17.607 19.000 -0.760 0.000 1.107 78 A HN 1.019 nan 8.150 nan 0.000 0.585 79 D N 1.076 121.561 120.400 0.141 0.000 2.263 79 D HA -0.247 4.391 4.640 -0.004 0.000 0.208 79 D C 1.151 177.522 176.300 0.119 0.000 0.971 79 D CA 1.313 55.400 54.000 0.145 0.000 0.867 79 D CB -0.334 40.540 40.800 0.124 0.000 0.929 79 D HN 0.533 nan 8.370 nan 0.000 0.492 80 N N 1.244 119.987 118.700 0.072 0.000 2.223 80 N HA -0.168 4.570 4.740 -0.004 0.000 0.185 80 N C 1.640 177.104 175.510 -0.076 0.000 1.016 80 N CA 0.768 53.809 53.050 -0.015 0.000 0.863 80 N CB -0.335 38.109 38.487 -0.073 0.000 0.983 80 N HN 0.243 nan 8.380 nan 0.000 0.429 81 I N 0.073 120.590 120.570 -0.088 0.000 2.927 81 I HA 0.001 4.169 4.170 -0.004 0.000 0.268 81 I C 1.279 177.228 176.117 -0.279 0.000 1.153 81 I CA 0.711 61.855 61.300 -0.259 0.000 1.459 81 I CB -0.796 36.993 38.000 -0.351 0.000 1.149 81 I HN 0.206 nan 8.210 nan 0.000 0.443 82 H N 0.673 119.872 119.070 0.216 0.000 2.652 82 H HA 0.390 4.943 4.556 -0.005 0.000 0.274 82 H C 1.067 176.588 175.328 0.322 0.000 1.021 82 H CA 0.761 57.018 56.048 0.348 0.000 1.187 82 H CB 0.741 30.649 29.762 0.245 0.000 1.505 82 H HN 0.296 nan 8.280 nan 0.000 0.530 83 G N 1.354 110.384 108.800 0.384 0.000 2.828 83 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.463 83 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.463 83 G C 0.305 175.285 174.900 0.134 0.000 1.394 83 G CA 0.152 45.405 45.100 0.255 0.000 0.862 83 G HN 0.314 nan 8.290 nan 0.000 0.540 84 D N -0.893 119.558 120.400 0.085 0.000 2.149 84 D HA -0.034 4.604 4.640 -0.004 0.000 0.201 84 D C 2.805 179.126 176.300 0.035 0.000 0.972 84 D CA 2.704 56.741 54.000 0.062 0.000 0.835 84 D CB -0.071 40.760 40.800 0.051 0.000 0.966 84 D HN 0.818 nan 8.370 nan 0.000 0.476 85 T N -3.735 110.821 114.554 0.003 0.000 3.055 85 T HA 0.174 4.522 4.350 -0.004 0.000 0.265 85 T C 1.807 176.498 174.700 -0.016 0.000 1.111 85 T CA 1.145 63.237 62.100 -0.014 0.000 1.118 85 T CB 0.120 68.967 68.868 -0.035 0.000 0.909 85 T HN 0.204 nan 8.240 nan 0.000 0.501 86 G N 0.755 109.565 108.800 0.016 0.000 2.225 86 G HA2 -0.187 3.770 3.960 -0.004 0.000 0.254 86 G HA3 -0.187 3.770 3.960 -0.004 0.000 0.254 86 G C 0.153 175.027 174.900 -0.043 0.000 0.988 86 G CA 0.273 45.393 45.100 0.034 0.000 0.625 86 G HN 0.885 nan 8.290 nan 0.000 0.527 87 L N 1.573 122.710 121.223 -0.145 0.000 2.869 87 L HA 0.464 4.801 4.340 -0.004 0.000 0.320 87 L C -0.460 176.248 176.870 -0.269 0.000 1.306 87 L CA -0.756 53.841 54.840 -0.405 0.000 0.731 87 L CB 0.441 42.335 42.059 -0.275 0.000 1.123 87 L HN 0.050 nan 8.230 nan 0.000 0.553 88 D N 0.731 120.924 120.400 -0.345 0.000 2.472 88 D HA 0.544 5.182 4.640 -0.004 0.000 0.237 88 D C 1.119 177.199 176.300 -0.367 0.000 1.141 88 D CA 1.563 55.227 54.000 -0.560 0.000 0.875 88 D CB 1.145 41.162 40.800 -1.306 0.000 1.192 88 D HN 0.546 nan 8.370 nan 0.000 0.450 89 G N 1.809 110.502 108.800 -0.178 0.000 2.083 89 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.199 89 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.199 89 G C -2.268 172.575 174.900 -0.096 0.000 2.367 89 G CA -0.415 44.669 45.100 -0.026 0.000 1.555 89 G HN 0.592 nan 8.290 nan 0.000 0.490 90 P HA 0.545 nan 4.420 nan 0.000 0.274 90 P C 0.089 177.062 177.300 -0.545 0.000 1.237 90 P CA 0.087 62.950 63.100 -0.395 0.000 0.793 90 P CB 1.486 32.838 31.700 -0.581 0.000 0.977 91 V N -0.940 118.655 119.914 -0.531 0.000 2.617 91 V HA 0.624 4.741 4.120 -0.004 0.000 0.298 91 V C -0.478 175.229 176.094 -0.646 0.000 1.048 91 V CA -0.563 61.481 62.300 -0.427 0.000 0.964 91 V CB 0.473 32.176 31.823 -0.201 0.000 1.004 91 V HN 0.272 nan 8.190 nan 0.000 0.466 92 F N 0.604 120.534 119.950 -0.034 0.000 2.561 92 F HA 0.568 5.092 4.527 -0.004 0.000 0.313 92 F C 0.326 176.109 175.800 -0.028 0.000 1.126 92 F CA -0.840 57.139 58.000 -0.034 0.000 0.918 92 F CB 1.747 40.721 39.000 -0.044 0.000 1.199 92 F HN 0.496 nan 8.300 nan 0.000 0.444 93 E N 2.448 122.748 120.200 0.167 0.000 2.409 93 E HA 0.192 4.540 4.350 -0.004 0.000 0.257 93 E C -2.237 174.406 176.600 0.070 0.000 1.150 93 E CA -1.573 54.879 56.400 0.085 0.000 0.942 93 E CB -0.015 29.721 29.700 0.060 0.000 0.979 93 E HN 0.228 nan 8.360 nan 0.000 0.447 94 P HA 0.033 nan 4.420 nan 0.000 0.266 94 P C -0.144 177.158 177.300 0.003 0.000 1.195 94 P CA 0.094 63.205 63.100 0.018 0.000 0.768 94 P CB 0.378 32.084 31.700 0.009 0.000 0.838 95 L N 2.412 123.625 121.223 -0.016 0.000 2.455 95 L HA 0.108 4.446 4.340 -0.004 0.000 0.272 95 L C 1.258 178.110 176.870 -0.031 0.000 1.174 95 L CA 0.537 55.354 54.840 -0.038 0.000 0.869 95 L CB 0.313 42.337 42.059 -0.060 0.000 1.130 95 L HN 0.545 nan 8.230 nan 0.000 0.474 96 T N -0.005 114.530 114.554 -0.032 0.000 3.252 96 T HA 0.296 4.643 4.350 -0.004 0.000 0.286 96 T C 0.067 174.744 174.700 -0.039 0.000 1.013 96 T CA -0.694 61.389 62.100 -0.028 0.000 0.914 96 T CB -0.017 68.841 68.868 -0.018 0.000 1.131 96 T HN 0.699 nan 8.240 nan 0.000 0.529 97 R N 0.121 120.589 120.500 -0.053 0.000 2.781 97 R HA 0.745 5.083 4.340 -0.004 0.000 0.269 97 R C -1.625 174.627 176.300 -0.080 0.000 1.025 97 R CA -1.111 54.949 56.100 -0.067 0.000 0.914 97 R CB 1.223 31.479 30.300 -0.074 0.000 1.236 97 R HN 0.288 nan 8.270 nan 0.000 0.465 98 Q N 0.396 120.139 119.800 -0.094 0.000 2.565 98 Q HA 0.673 5.010 4.340 -0.004 0.000 0.294 98 Q C -1.156 174.760 176.000 -0.140 0.000 1.005 98 Q CA -1.344 54.398 55.803 -0.102 0.000 0.771 98 Q CB 2.004 30.694 28.738 -0.080 0.000 1.486 98 Q HN 0.742 nan 8.270 nan 0.000 0.422 99 A N 1.041 123.776 122.820 -0.142 0.000 2.425 99 A HA 0.231 4.549 4.320 -0.004 0.000 0.242 99 A C 0.065 177.526 177.584 -0.205 0.000 1.077 99 A CA -0.320 51.603 52.037 -0.190 0.000 0.781 99 A CB 0.148 19.062 19.000 -0.145 0.000 1.020 99 A HN 0.559 nan 8.150 nan 0.000 0.494 100 E N 0.814 120.813 120.200 -0.334 0.000 2.408 100 E HA 0.065 4.413 4.350 -0.004 0.000 0.259 100 E C 1.424 177.972 176.600 -0.087 0.000 1.110 100 E CA 0.743 56.980 56.400 -0.272 0.000 0.929 100 E CB 0.485 29.853 29.700 -0.553 0.000 0.971 100 E HN 0.733 nan 8.360 nan 0.000 0.438 101 S N 0.001 115.696 115.700 -0.010 0.000 2.453 101 S HA -0.045 4.423 4.470 -0.004 0.000 0.231 101 S C 0.875 175.536 174.600 0.101 0.000 1.005 101 S CA 0.307 58.529 58.200 0.037 0.000 0.949 101 S CB -0.082 63.139 63.200 0.034 0.000 0.774 101 S HN 0.342 nan 8.310 nan 0.000 0.510 102 T N 3.411 118.071 114.554 0.177 0.000 2.851 102 T HA 0.127 4.475 4.350 -0.004 0.000 0.298 102 T C -0.076 174.785 174.700 0.269 0.000 0.977 102 T CA -0.276 61.962 62.100 0.230 0.000 1.126 102 T CB 0.275 69.300 68.868 0.263 0.000 0.916 102 T HN 0.353 nan 8.240 nan 0.000 0.529 103 H N 2.178 121.321 119.070 0.121 0.000 2.897 103 H HA 0.146 4.699 4.556 -0.005 0.000 0.347 103 H C 1.308 176.698 175.328 0.104 0.000 1.068 103 H CA 0.202 56.310 56.048 0.101 0.000 1.426 103 H CB 0.806 30.603 29.762 0.058 0.000 1.410 103 H HN 0.783 nan 8.280 nan 0.000 0.597 104 A N 5.004 127.840 122.820 0.027 0.000 1.940 104 A HA -0.147 4.170 4.320 -0.004 0.000 0.219 104 A C 2.608 180.314 177.584 0.203 0.000 1.176 104 A CA 1.640 53.746 52.037 0.116 0.000 0.631 104 A CB -0.654 18.372 19.000 0.042 0.000 0.814 104 A HN 0.554 nan 8.150 nan 0.000 0.446 105 V N 0.116 120.251 119.914 0.367 0.000 2.295 105 V HA -0.282 3.835 4.120 -0.004 0.000 0.246 105 V C 2.539 178.684 176.094 0.086 0.000 1.049 105 V CA 2.450 64.862 62.300 0.185 0.000 1.024 105 V CB -0.670 31.226 31.823 0.121 0.000 0.648 105 V HN 0.715 nan 8.190 nan 0.000 0.447 106 K N -0.698 119.767 120.400 0.108 0.000 2.057 106 K HA -0.247 4.070 4.320 -0.004 0.000 0.207 106 K C 2.270 178.870 176.600 0.001 0.000 1.049 106 K CA 1.881 58.192 56.287 0.039 0.000 0.931 106 K CB -0.403 32.133 32.500 0.060 0.000 0.714 106 K HN 0.533 nan 8.250 nan 0.000 0.440 107 Y N 1.293 121.510 120.300 -0.138 0.000 2.165 107 Y HA -0.206 4.341 4.550 -0.005 0.000 0.286 107 Y C 1.664 177.430 175.900 -0.223 0.000 1.155 107 Y CA 1.695 59.612 58.100 -0.305 0.000 1.164 107 Y CB -0.162 37.820 38.460 -0.797 0.000 0.978 107 Y HN 0.031 nan 8.280 nan 0.000 0.513 108 I N -0.171 120.223 120.570 -0.293 0.000 2.179 108 I HA -0.332 3.835 4.170 -0.004 0.000 0.242 108 I C 2.367 178.331 176.117 -0.256 0.000 1.088 108 I CA 1.621 62.734 61.300 -0.311 0.000 1.357 108 I CB -0.418 37.527 38.000 -0.092 0.000 1.051 108 I HN 0.245 nan 8.210 nan 0.000 0.409 109 I N 0.707 121.184 120.570 -0.155 0.000 2.091 109 I HA -0.352 3.815 4.170 -0.004 0.000 0.239 109 I C 2.143 178.174 176.117 -0.143 0.000 1.061 109 I CA 1.632 62.861 61.300 -0.117 0.000 1.317 109 I CB -0.565 37.393 38.000 -0.070 0.000 1.031 109 I HN 0.244 nan 8.210 nan 0.000 0.401 110 D N 0.325 120.631 120.400 -0.156 0.000 2.144 110 D HA -0.138 4.500 4.640 -0.004 0.000 0.199 110 D C 2.233 178.429 176.300 -0.173 0.000 0.984 110 D CA 1.629 55.549 54.000 -0.132 0.000 0.834 110 D CB -0.420 40.324 40.800 -0.093 0.000 0.955 110 D HN 0.317 nan 8.370 nan 0.000 0.465 111 T N 0.904 115.272 114.554 -0.310 0.000 2.777 111 T HA -0.029 4.318 4.350 -0.004 0.000 0.266 111 T C 2.258 176.840 174.700 -0.197 0.000 1.040 111 T CA 0.482 62.396 62.100 -0.309 0.000 1.141 111 T CB -0.232 68.277 68.868 -0.598 0.000 0.868 111 T HN 0.103 nan 8.240 nan 0.000 0.444 112 L N 0.324 121.432 121.223 -0.192 0.000 2.017 112 L HA -0.077 4.261 4.340 -0.004 0.000 0.208 112 L C 2.758 179.576 176.870 -0.088 0.000 1.073 112 L CA 0.933 55.700 54.840 -0.121 0.000 0.745 112 L CB -0.529 41.464 42.059 -0.110 0.000 0.894 112 L HN 0.223 nan 8.230 nan 0.000 0.432 113 M N -0.529 119.019 119.600 -0.087 0.000 2.159 113 M HA -0.138 4.339 4.480 -0.004 0.000 0.263 113 M C 2.292 178.561 176.300 -0.051 0.000 1.063 113 M CA 1.770 57.034 55.300 -0.061 0.000 1.110 113 M CB -1.298 31.269 32.600 -0.056 0.000 1.374 113 M HN 0.285 nan 8.290 nan 0.000 0.411 114 A N -0.059 122.726 122.820 -0.058 0.000 2.218 114 A HA 0.108 4.426 4.320 -0.004 0.000 0.209 114 A C 1.408 178.970 177.584 -0.036 0.000 1.168 114 A CA 0.488 52.500 52.037 -0.042 0.000 0.804 114 A CB -0.420 18.556 19.000 -0.040 0.000 0.834 114 A HN 0.511 nan 8.150 nan 0.000 0.482 115 S N -0.403 115.270 115.700 -0.045 0.000 2.655 115 S HA 0.279 4.746 4.470 -0.004 0.000 0.265 115 S C -0.173 174.412 174.600 -0.024 0.000 1.240 115 S CA -0.228 57.951 58.200 -0.034 0.000 0.986 115 S CB 0.599 63.773 63.200 -0.043 0.000 0.985 115 S HN 0.187 nan 8.310 nan 0.000 0.562 116 D N -0.078 120.312 120.400 -0.017 0.000 2.491 116 D HA 0.312 4.950 4.640 -0.004 0.000 0.228 116 D C 1.252 177.545 176.300 -0.012 0.000 1.183 116 D CA 0.729 54.721 54.000 -0.012 0.000 0.827 116 D CB -0.213 40.583 40.800 -0.007 0.000 0.989 116 D HN 0.942 nan 8.370 nan 0.000 0.494 117 G N 2.314 111.103 108.800 -0.017 0.000 2.162 117 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.260 117 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.260 117 G C 0.551 175.444 174.900 -0.011 0.000 0.976 117 G CA 0.489 45.580 45.100 -0.016 0.000 0.655 117 G HN 0.422 nan 8.290 nan 0.000 0.533 118 D N -0.310 120.086 120.400 -0.007 0.000 2.368 118 D HA 0.258 4.896 4.640 -0.004 0.000 0.218 118 D C 0.876 177.179 176.300 0.004 0.000 1.112 118 D CA -0.381 53.619 54.000 0.001 0.000 0.834 118 D CB 0.026 40.829 40.800 0.005 0.000 0.953 118 D HN 0.463 nan 8.370 nan 0.000 0.505 119 I N 0.670 121.237 120.570 -0.004 0.000 2.385 119 I HA 0.210 4.378 4.170 -0.004 0.000 0.294 119 I C 0.045 176.163 176.117 0.002 0.000 0.988 119 I CA -0.344 60.955 61.300 -0.001 0.000 1.265 119 I CB 1.764 39.753 38.000 -0.019 0.000 1.388 119 I HN -0.251 nan 8.210 nan 0.000 0.480 120 T N 6.733 121.297 114.554 0.017 0.000 2.794 120 T HA 0.530 4.877 4.350 -0.004 0.000 0.280 120 T C -0.146 174.566 174.700 0.021 0.000 0.987 120 T CA -0.559 61.553 62.100 0.021 0.000 0.993 120 T CB 0.990 69.885 68.868 0.043 0.000 0.939 120 T HN 0.259 nan 8.240 nan 0.000 0.449 121 L N 2.870 124.096 121.223 0.006 0.000 2.312 121 L HA 0.578 4.916 4.340 -0.004 0.000 0.281 121 L C -0.346 176.533 176.870 0.016 0.000 1.070 121 L CA -0.897 53.947 54.840 0.008 0.000 0.805 121 L CB 1.182 43.233 42.059 -0.014 0.000 1.174 121 L HN 0.354 nan 8.230 nan 0.000 0.434 122 V N 3.569 123.504 119.914 0.034 0.000 2.315 122 V HA 0.256 4.374 4.120 -0.004 0.000 0.265 122 V C -2.381 173.737 176.094 0.040 0.000 1.019 122 V CA -1.405 60.919 62.300 0.041 0.000 0.824 122 V CB 0.986 32.849 31.823 0.066 0.000 1.072 122 V HN 0.590 nan 8.190 nan 0.000 0.448 123 P HA 0.277 nan 4.420 nan 0.000 0.287 123 P C 0.293 177.614 177.300 0.035 0.000 1.294 123 P CA -0.100 63.014 63.100 0.024 0.000 0.776 123 P CB 1.510 33.212 31.700 0.002 0.000 0.889 124 V N 0.798 120.741 119.914 0.048 0.000 3.111 124 V HA 0.661 4.778 4.120 -0.004 0.000 0.343 124 V C 0.310 176.446 176.094 0.069 0.000 1.417 124 V CA 0.065 62.404 62.300 0.065 0.000 1.142 124 V CB 0.392 32.264 31.823 0.082 0.000 1.114 124 V HN 0.518 nan 8.190 nan 0.000 0.520 125 G N 0.186 109.018 108.800 0.053 0.000 3.211 125 G HA2 0.737 4.695 3.960 -0.004 0.000 0.262 125 G HA3 0.737 4.695 3.960 -0.004 0.000 0.262 125 G C -3.263 171.646 174.900 0.014 0.000 1.352 125 G CA -1.951 43.183 45.100 0.058 0.000 1.004 125 G HN 0.198 nan 8.290 nan 0.000 0.559 126 P HA 0.155 nan 4.420 nan 0.000 0.269 126 P C 0.379 177.651 177.300 -0.046 0.000 1.211 126 P CA 0.013 63.056 63.100 -0.095 0.000 0.781 126 P CB 0.663 32.273 31.700 -0.150 0.000 0.877 127 L N 0.704 121.898 121.223 -0.048 0.000 2.653 127 L HA 0.024 4.361 4.340 -0.004 0.000 0.231 127 L C 1.781 178.639 176.870 -0.019 0.000 1.153 127 L CA 0.343 55.170 54.840 -0.022 0.000 0.933 127 L CB -0.529 41.527 42.059 -0.006 0.000 1.175 127 L HN 0.343 nan 8.230 nan 0.000 0.473 128 S N 0.455 116.139 115.700 -0.026 0.000 2.372 128 S HA -0.204 4.264 4.470 -0.004 0.000 0.227 128 S C 1.706 176.313 174.600 0.011 0.000 1.044 128 S CA 1.692 59.884 58.200 -0.014 0.000 1.050 128 S CB -0.255 62.936 63.200 -0.015 0.000 0.901 128 S HN 0.543 nan 8.310 nan 0.000 0.447 129 N N 1.349 120.063 118.700 0.024 0.000 2.120 129 N HA -0.013 4.725 4.740 -0.004 0.000 0.188 129 N C 1.606 177.131 175.510 0.026 0.000 1.024 129 N CA 0.974 54.053 53.050 0.047 0.000 0.852 129 N CB -0.436 38.084 38.487 0.055 0.000 1.003 129 N HN 0.310 nan 8.380 nan 0.000 0.424 130 I N 1.021 121.595 120.570 0.008 0.000 2.202 130 I HA -0.092 4.075 4.170 -0.004 0.000 0.242 130 I C 2.308 178.417 176.117 -0.013 0.000 1.091 130 I CA 0.618 61.913 61.300 -0.008 0.000 1.368 130 I CB -1.605 36.383 38.000 -0.021 0.000 1.058 130 I HN -0.012 nan 8.210 nan 0.000 0.410 131 A N 0.820 123.634 122.820 -0.010 0.000 1.902 131 A HA -0.114 4.204 4.320 -0.004 0.000 0.217 131 A C 2.547 180.125 177.584 -0.009 0.000 1.181 131 A CA 1.706 53.737 52.037 -0.010 0.000 0.623 131 A CB -0.900 18.095 19.000 -0.008 0.000 0.818 131 A HN 0.249 nan 8.150 nan 0.000 0.443 132 V N -0.277 119.635 119.914 -0.004 0.000 2.453 132 V HA -0.182 3.935 4.120 -0.004 0.000 0.247 132 V C 3.022 179.108 176.094 -0.013 0.000 1.048 132 V CA 1.717 64.012 62.300 -0.008 0.000 1.049 132 V CB -1.151 30.672 31.823 -0.002 0.000 0.672 132 V HN 0.604 nan 8.190 nan 0.000 0.457 133 A N -0.397 122.418 122.820 -0.008 0.000 1.902 133 A HA -0.237 4.081 4.320 -0.004 0.000 0.217 133 A C 2.254 179.823 177.584 -0.025 0.000 1.181 133 A CA 2.168 54.194 52.037 -0.018 0.000 0.623 133 A CB -0.490 18.500 19.000 -0.017 0.000 0.818 133 A HN 0.477 nan 8.150 nan 0.000 0.443 134 M N -1.272 118.313 119.600 -0.024 0.000 2.149 134 M HA -0.138 4.339 4.480 -0.004 0.000 0.261 134 M C 2.165 178.453 176.300 -0.020 0.000 1.064 134 M CA 1.253 56.538 55.300 -0.025 0.000 1.102 134 M CB -0.220 32.366 32.600 -0.024 0.000 1.369 134 M HN 0.220 nan 8.290 nan 0.000 0.408 135 R N -0.577 119.913 120.500 -0.018 0.000 2.210 135 R HA 0.113 4.450 4.340 -0.004 0.000 0.203 135 R C 1.852 178.141 176.300 -0.019 0.000 1.010 135 R CA 0.711 56.802 56.100 -0.016 0.000 1.008 135 R CB -0.531 29.761 30.300 -0.012 0.000 0.923 135 R HN 0.463 nan 8.270 nan 0.000 0.469 136 M N 0.045 119.631 119.600 -0.023 0.000 2.288 136 M HA -0.086 4.391 4.480 -0.004 0.000 0.266 136 M C 0.043 176.327 176.300 -0.027 0.000 1.072 136 M CA 1.395 56.679 55.300 -0.027 0.000 1.132 136 M CB 0.467 33.047 32.600 -0.034 0.000 1.386 136 M HN -0.184 nan 8.290 nan 0.000 0.432 137 Q N -0.123 119.660 119.800 -0.028 0.000 3.147 137 Q HA 0.303 4.641 4.340 -0.004 0.000 0.224 137 Q C -2.418 173.566 176.000 -0.027 0.000 0.901 137 Q CA -1.795 53.991 55.803 -0.028 0.000 0.729 137 Q CB 1.061 29.779 28.738 -0.034 0.000 1.363 137 Q HN 0.031 nan 8.270 nan 0.000 0.467 138 P HA -0.094 nan 4.420 nan 0.000 0.223 138 P C 0.653 177.939 177.300 -0.022 0.000 1.144 138 P CA 1.308 64.395 63.100 -0.021 0.000 0.783 138 P CB 0.291 31.981 31.700 -0.016 0.000 0.771 139 A N 0.259 123.065 122.820 -0.024 0.000 2.125 139 A HA -0.155 4.162 4.320 -0.004 0.000 0.219 139 A C 1.968 179.534 177.584 -0.030 0.000 1.156 139 A CA 1.120 53.142 52.037 -0.024 0.000 0.671 139 A CB -1.516 17.470 19.000 -0.024 0.000 0.794 139 A HN 0.400 nan 8.150 nan 0.000 0.459 140 I N -3.482 117.067 120.570 -0.035 0.000 2.928 140 I HA -0.088 4.079 4.170 -0.004 0.000 0.266 140 I C 1.836 177.930 176.117 -0.038 0.000 1.234 140 I CA 0.666 61.940 61.300 -0.042 0.000 1.483 140 I CB -0.350 37.618 38.000 -0.053 0.000 1.097 140 I HN 0.183 nan 8.210 nan 0.000 0.455 141 L N 1.826 123.029 121.223 -0.032 0.000 1.989 141 L HA -0.092 4.246 4.340 -0.004 0.000 0.211 141 L C 0.132 176.986 176.870 -0.027 0.000 1.071 141 L CA 1.792 56.614 54.840 -0.030 0.000 0.749 141 L CB -2.347 39.697 42.059 -0.024 0.000 0.890 141 L HN 0.292 nan 8.230 nan 0.000 0.431 142 P HA -0.134 nan 4.420 nan 0.000 0.226 142 P C 1.106 178.393 177.300 -0.022 0.000 1.153 142 P CA 1.101 64.189 63.100 -0.020 0.000 0.777 142 P CB -0.059 31.631 31.700 -0.016 0.000 0.794 143 K N -0.154 120.230 120.400 -0.027 0.000 2.288 143 K HA 0.080 4.398 4.320 -0.004 0.000 0.201 143 K C 1.105 177.686 176.600 -0.031 0.000 1.048 143 K CA 0.229 56.498 56.287 -0.030 0.000 0.956 143 K CB -0.263 32.213 32.500 -0.040 0.000 0.746 143 K HN 0.324 nan 8.250 nan 0.000 0.461 144 I N 1.937 122.488 120.570 -0.032 0.000 2.379 144 I HA 0.073 4.241 4.170 -0.004 0.000 0.290 144 I C 1.817 177.922 176.117 -0.022 0.000 1.063 144 I CA -0.102 61.179 61.300 -0.031 0.000 1.351 144 I CB 0.962 38.938 38.000 -0.038 0.000 1.410 144 I HN 0.014 nan 8.210 nan 0.000 0.505 145 R N 4.994 125.486 120.500 -0.013 0.000 2.066 145 R HA 0.014 4.351 4.340 -0.004 0.000 0.232 145 R C 0.435 176.734 176.300 -0.001 0.000 1.131 145 R CA 1.413 57.510 56.100 -0.004 0.000 0.955 145 R CB 0.367 30.671 30.300 0.006 0.000 0.851 145 R HN 0.773 nan 8.270 nan 0.000 0.432 146 E N -1.093 119.105 120.200 -0.003 0.000 2.396 146 E HA 0.291 4.638 4.350 -0.004 0.000 0.280 146 E C -1.712 174.876 176.600 -0.020 0.000 1.065 146 E CA -0.639 55.758 56.400 -0.005 0.000 0.831 146 E CB 1.428 31.145 29.700 0.028 0.000 1.272 146 E HN 0.116 nan 8.360 nan 0.000 0.443 147 I N 2.660 123.200 120.570 -0.049 0.000 2.410 147 I HA 0.343 4.510 4.170 -0.004 0.000 0.286 147 I C -0.816 175.254 176.117 -0.077 0.000 1.009 147 I CA -0.975 60.285 61.300 -0.067 0.000 1.111 147 I CB 1.793 39.723 38.000 -0.117 0.000 1.262 147 I HN 0.175 nan 8.210 nan 0.000 0.443 148 V N 7.289 127.178 119.914 -0.042 0.000 2.313 148 V HA 0.396 4.514 4.120 -0.004 0.000 0.278 148 V C -0.221 175.848 176.094 -0.041 0.000 1.017 148 V CA -0.581 61.683 62.300 -0.059 0.000 0.823 148 V CB 1.184 33.013 31.823 0.009 0.000 1.010 148 V HN 0.517 nan 8.190 nan 0.000 0.443 149 L N 2.664 123.849 121.223 -0.062 0.000 2.342 149 L HA 0.799 5.137 4.340 -0.004 0.000 0.271 149 L C -0.504 176.369 176.870 0.006 0.000 1.008 149 L CA -0.666 54.160 54.840 -0.023 0.000 0.818 149 L CB 1.793 43.828 42.059 -0.040 0.000 1.296 149 L HN 0.492 nan 8.230 nan 0.000 0.427 150 M N 2.767 122.388 119.600 0.036 0.000 2.108 150 M HA 0.765 5.242 4.480 -0.004 0.000 0.354 150 M C -0.190 176.142 176.300 0.054 0.000 1.229 150 M CA 0.176 55.508 55.300 0.054 0.000 1.081 150 M CB 0.105 32.756 32.600 0.084 0.000 1.606 150 M HN 1.065 nan 8.290 nan 0.000 0.467 151 G N 2.335 111.166 108.800 0.051 0.000 2.340 151 G HA2 0.499 4.457 3.960 -0.004 0.000 0.298 151 G HA3 0.499 4.457 3.960 -0.004 0.000 0.298 151 G C -0.619 174.305 174.900 0.040 0.000 1.498 151 G CA 0.284 45.412 45.100 0.047 0.000 0.847 151 G HN 1.230 nan 8.290 nan 0.000 0.594 152 G N -1.003 107.795 108.800 -0.003 0.000 2.855 152 G HA2 0.517 4.475 3.960 -0.004 0.000 0.352 152 G HA3 0.517 4.475 3.960 -0.004 0.000 0.352 152 G C 0.077 174.946 174.900 -0.051 0.000 1.415 152 G CA 0.790 45.865 45.100 -0.041 0.000 0.871 152 G HN 2.743 nan 8.290 nan 0.000 0.543 153 A N -1.243 121.537 122.820 -0.067 0.000 2.555 153 A HA 0.761 5.079 4.320 -0.004 0.000 0.297 153 A C -0.068 177.483 177.584 -0.054 0.000 1.060 153 A CA 0.494 52.470 52.037 -0.103 0.000 0.710 153 A CB 0.701 19.614 19.000 -0.144 0.000 1.282 153 A HN 2.239 nan 8.150 nan 0.000 0.399 154 Y N 1.057 121.328 120.300 -0.049 0.000 2.519 154 Y HA 0.447 4.993 4.550 -0.006 0.000 0.287 154 Y C 1.104 176.980 175.900 -0.040 0.000 1.128 154 Y CA 0.713 58.784 58.100 -0.048 0.000 1.282 154 Y CB -0.295 38.143 38.460 -0.036 0.000 1.027 154 Y HN 0.658 nan 8.280 nan 0.000 0.551 155 G N 0.371 109.033 108.800 -0.229 0.000 3.374 155 G HA2 0.271 4.229 3.960 -0.004 0.000 0.200 155 G HA3 0.271 4.229 3.960 -0.004 0.000 0.200 155 G C -0.607 174.223 174.900 -0.117 0.000 1.801 155 G CA -0.248 44.766 45.100 -0.144 0.000 0.842 155 G HN 0.149 nan 8.290 nan 0.000 0.688 156 T N 0.802 115.277 114.554 -0.132 0.000 2.869 156 T HA 0.524 4.872 4.350 -0.004 0.000 0.295 156 T C 0.786 175.406 174.700 -0.134 0.000 0.987 156 T CA 0.198 62.232 62.100 -0.109 0.000 1.109 156 T CB 1.234 70.046 68.868 -0.094 0.000 0.932 156 T HN 0.588 nan 8.240 nan 0.000 0.518 157 G N 1.876 110.603 108.800 -0.122 0.000 2.516 157 G HA2 0.290 4.248 3.960 -0.004 0.000 0.276 157 G HA3 0.290 4.248 3.960 -0.004 0.000 0.276 157 G C 0.743 175.531 174.900 -0.185 0.000 1.390 157 G CA -0.505 44.513 45.100 -0.136 0.000 1.050 157 G HN 0.722 nan 8.290 nan 0.000 0.519 158 N N -2.077 116.500 118.700 -0.205 0.000 2.820 158 N HA 0.069 4.806 4.740 -0.004 0.000 0.236 158 N C 1.596 177.075 175.510 -0.051 0.000 1.023 158 N CA 0.209 53.019 53.050 -0.400 0.000 1.062 158 N CB -0.364 37.608 38.487 -0.859 0.000 1.582 158 N HN 0.346 nan 8.380 nan 0.000 0.485 159 F N 2.002 121.921 119.950 -0.052 0.000 2.171 159 F HA 0.051 4.573 4.527 -0.007 0.000 0.300 159 F C 0.909 176.619 175.800 -0.150 0.000 1.090 159 F CA 1.524 59.544 58.000 0.033 0.000 1.293 159 F CB 0.002 39.069 39.000 0.112 0.000 1.013 159 F HN 0.328 nan 8.300 nan 0.000 0.486 160 T N -4.388 110.093 114.554 -0.122 0.000 2.887 160 T HA 0.371 4.719 4.350 -0.004 0.000 0.292 160 T C -2.113 172.512 174.700 -0.125 0.000 1.087 160 T CA -1.833 60.154 62.100 -0.189 0.000 1.009 160 T CB 1.465 70.130 68.868 -0.337 0.000 1.203 160 T HN -0.352 nan 8.240 nan 0.000 0.518 161 P HA 0.041 nan 4.420 nan 0.000 0.221 161 P C 1.251 178.506 177.300 -0.075 0.000 1.145 161 P CA 0.817 63.874 63.100 -0.072 0.000 0.795 161 P CB 0.068 31.738 31.700 -0.050 0.000 0.775 162 S N -1.812 113.839 115.700 -0.081 0.000 2.483 162 S HA 0.349 4.816 4.470 -0.004 0.000 0.221 162 S C 0.912 175.464 174.600 -0.080 0.000 1.030 162 S CA 0.127 58.289 58.200 -0.063 0.000 0.925 162 S CB 0.131 63.313 63.200 -0.029 0.000 0.795 162 S HN 0.110 nan 8.310 nan 0.000 0.511 163 A N 1.299 124.048 122.820 -0.118 0.000 2.386 163 A HA 0.651 4.968 4.320 -0.004 0.000 0.311 163 A C -0.556 176.979 177.584 -0.082 0.000 1.068 163 A CA -0.564 51.410 52.037 -0.105 0.000 0.743 163 A CB 1.225 20.158 19.000 -0.112 0.000 1.258 163 A HN 0.094 nan 8.150 nan 0.000 0.429 164 E N 1.702 121.876 120.200 -0.044 0.000 2.313 164 E HA 0.215 4.563 4.350 -0.004 0.000 0.272 164 E C 0.226 176.867 176.600 0.068 0.000 1.038 164 E CA -0.521 55.876 56.400 -0.005 0.000 0.863 164 E CB 0.795 30.470 29.700 -0.043 0.000 1.060 164 E HN 0.583 nan 8.360 nan 0.000 0.402 165 F N 5.552 125.512 119.950 0.017 0.000 2.065 165 F HA -0.298 4.228 4.527 -0.001 0.000 0.298 165 F C 1.497 177.281 175.800 -0.027 0.000 1.112 165 F CA 2.079 60.084 58.000 0.008 0.000 1.212 165 F CB -0.175 38.862 39.000 0.061 0.000 0.975 165 F HN 0.496 nan 8.300 nan 0.000 0.476 166 N N 0.850 119.486 118.700 -0.106 0.000 2.094 166 N HA -0.205 4.532 4.740 -0.004 0.000 0.191 166 N C 1.929 177.288 175.510 -0.251 0.000 1.023 166 N CA 1.917 54.844 53.050 -0.203 0.000 0.857 166 N CB -0.481 38.001 38.487 -0.008 0.000 1.013 166 N HN 0.300 nan 8.380 nan 0.000 0.426 167 I N -0.092 120.386 120.570 -0.153 0.000 2.233 167 I HA -0.150 4.018 4.170 -0.004 0.000 0.243 167 I C 2.043 178.032 176.117 -0.213 0.000 1.093 167 I CA 0.607 61.820 61.300 -0.145 0.000 1.380 167 I CB -1.324 36.612 38.000 -0.107 0.000 1.067 167 I HN -0.017 nan 8.210 nan 0.000 0.413 168 F N 2.337 122.066 119.950 -0.369 0.000 2.202 168 F HA -0.189 4.330 4.527 -0.014 0.000 0.301 168 F C 2.445 177.950 175.800 -0.492 0.000 1.082 168 F CA 1.245 58.997 58.000 -0.413 0.000 1.313 168 F CB -0.306 38.516 39.000 -0.297 0.000 1.024 168 F HN 0.054 nan 8.300 nan 0.000 0.495 169 A N -1.435 120.995 122.820 -0.650 0.000 2.015 169 A HA -0.093 4.224 4.320 -0.004 0.000 0.219 169 A C 0.569 177.885 177.584 -0.446 0.000 1.163 169 A CA 1.670 53.298 52.037 -0.682 0.000 0.646 169 A CB -0.314 18.145 19.000 -0.902 0.000 0.806 169 A HN 0.361 nan 8.150 nan 0.000 0.448 170 D N -2.754 117.419 120.400 -0.378 0.000 2.826 170 D HA 0.237 4.875 4.640 -0.004 0.000 0.239 170 D C -2.542 173.613 176.300 -0.241 0.000 1.329 170 D CA -1.099 52.745 54.000 -0.260 0.000 0.854 170 D CB 0.834 41.530 40.800 -0.173 0.000 1.494 170 D HN -0.050 nan 8.370 nan 0.000 0.540 171 P HA -0.054 nan 4.420 nan 0.000 0.217 171 P C 0.965 178.174 177.300 -0.151 0.000 1.150 171 P CA 0.961 63.870 63.100 -0.319 0.000 0.832 171 P CB 0.696 32.002 31.700 -0.656 0.000 0.787 172 E N -0.151 119.992 120.200 -0.095 0.000 2.072 172 E HA -0.092 4.256 4.350 -0.004 0.000 0.191 172 E C 2.155 178.742 176.600 -0.022 0.000 0.985 172 E CA 1.396 57.780 56.400 -0.027 0.000 0.801 172 E CB -1.224 28.476 29.700 -0.000 0.000 0.750 172 E HN 0.113 nan 8.360 nan 0.000 0.452 173 A N 1.042 123.839 122.820 -0.039 0.000 1.933 173 A HA -0.109 4.209 4.320 -0.004 0.000 0.218 173 A C 2.361 179.950 177.584 0.009 0.000 1.175 173 A CA 1.871 53.896 52.037 -0.021 0.000 0.628 173 A CB -0.838 18.140 19.000 -0.037 0.000 0.814 173 A HN 0.284 nan 8.150 nan 0.000 0.444 174 A N -0.053 122.773 122.820 0.010 0.000 1.933 174 A HA -0.134 4.184 4.320 -0.004 0.000 0.218 174 A C 2.156 179.849 177.584 0.180 0.000 1.175 174 A CA 2.089 54.193 52.037 0.111 0.000 0.628 174 A CB -0.439 18.586 19.000 0.041 0.000 0.814 174 A HN 0.500 nan 8.150 nan 0.000 0.444 175 R N 0.113 120.653 120.500 0.067 0.000 2.091 175 R HA -0.096 4.242 4.340 -0.004 0.000 0.238 175 R C 1.740 178.093 176.300 0.089 0.000 1.136 175 R CA 2.195 58.337 56.100 0.069 0.000 0.959 175 R CB -1.254 29.061 30.300 0.025 0.000 0.856 175 R HN 0.234 nan 8.270 nan 0.000 0.437 176 V N -0.125 119.823 119.914 0.057 0.000 2.255 176 V HA -0.255 3.863 4.120 -0.004 0.000 0.247 176 V C 2.370 178.483 176.094 0.032 0.000 1.051 176 V CA 1.990 64.312 62.300 0.036 0.000 1.018 176 V CB -0.484 31.347 31.823 0.014 0.000 0.641 176 V HN 0.241 nan 8.190 nan 0.000 0.445 177 V N -1.034 118.898 119.914 0.029 0.000 2.295 177 V HA -0.246 3.871 4.120 -0.004 0.000 0.246 177 V C 2.110 178.139 176.094 -0.107 0.000 1.049 177 V CA 2.145 64.410 62.300 -0.057 0.000 1.024 177 V CB -0.755 31.004 31.823 -0.106 0.000 0.648 177 V HN 0.479 nan 8.190 nan 0.000 0.447 178 F N 0.868 120.794 119.950 -0.040 0.000 2.748 178 F HA -0.040 4.487 4.527 0.001 0.000 0.299 178 F C 2.133 177.916 175.800 -0.029 0.000 1.154 178 F CA 1.299 59.270 58.000 -0.049 0.000 1.446 178 F CB -0.331 38.622 39.000 -0.077 0.000 1.112 178 F HN 0.295 nan 8.300 nan 0.000 0.584 179 T N -4.286 110.340 114.554 0.121 0.000 3.174 179 T HA 0.070 4.418 4.350 -0.004 0.000 0.269 179 T C 1.681 176.406 174.700 0.041 0.000 1.017 179 T CA 0.411 62.562 62.100 0.086 0.000 0.899 179 T CB -0.347 68.569 68.868 0.080 0.000 1.077 179 T HN 0.156 nan 8.240 nan 0.000 0.552 180 S N 0.848 116.552 115.700 0.007 0.000 2.436 180 S HA 0.329 4.797 4.470 -0.004 0.000 0.228 180 S C 2.224 176.817 174.600 -0.011 0.000 1.014 180 S CA 0.695 58.887 58.200 -0.014 0.000 0.950 180 S CB -0.844 62.329 63.200 -0.045 0.000 0.784 180 S HN 1.291 nan 8.310 nan 0.000 0.504 181 G N 0.380 109.177 108.800 -0.006 0.000 2.179 181 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.260 181 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.260 181 G C 0.135 175.024 174.900 -0.018 0.000 0.977 181 G CA 0.161 45.260 45.100 -0.000 0.000 0.641 181 G HN 0.707 nan 8.290 nan 0.000 0.533 182 V N 2.027 121.917 119.914 -0.041 0.000 2.775 182 V HA 0.406 4.523 4.120 -0.004 0.000 0.299 182 V C -1.392 174.668 176.094 -0.057 0.000 1.062 182 V CA -1.147 61.124 62.300 -0.048 0.000 1.063 182 V CB 1.172 32.958 31.823 -0.062 0.000 0.994 182 V HN 0.133 nan 8.190 nan 0.000 0.483 183 P HA 0.215 nan 4.420 nan 0.000 0.267 183 P C -0.875 176.383 177.300 -0.070 0.000 1.209 183 P CA 0.307 63.385 63.100 -0.038 0.000 0.763 183 P CB 0.220 31.912 31.700 -0.013 0.000 0.816 184 L N 3.458 124.625 121.223 -0.094 0.000 2.346 184 L HA 0.580 4.918 4.340 -0.004 0.000 0.276 184 L C -0.349 176.447 176.870 -0.123 0.000 1.006 184 L CA -1.117 53.629 54.840 -0.157 0.000 0.817 184 L CB 2.127 44.021 42.059 -0.275 0.000 1.272 184 L HN 0.037 nan 8.230 nan 0.000 0.421 185 V N 3.505 123.327 119.914 -0.154 0.000 2.487 185 V HA 0.432 4.550 4.120 -0.004 0.000 0.298 185 V C -0.240 175.755 176.094 -0.165 0.000 1.028 185 V CA -0.401 61.778 62.300 -0.203 0.000 0.860 185 V CB 1.965 33.552 31.823 -0.393 0.000 0.991 185 V HN 0.764 nan 8.190 nan 0.000 0.427 186 M N 6.011 125.553 119.600 -0.096 0.000 2.044 186 M HA 0.496 4.973 4.480 -0.004 0.000 0.333 186 M C -0.878 175.412 176.300 -0.017 0.000 1.004 186 M CA -0.555 54.744 55.300 -0.001 0.000 0.954 186 M CB 1.046 33.724 32.600 0.130 0.000 1.468 186 M HN 0.496 nan 8.290 nan 0.000 0.414 187 M N 4.314 123.897 119.600 -0.027 0.000 2.725 187 M HA 0.283 4.761 4.480 -0.004 0.000 0.322 187 M C 0.445 176.763 176.300 0.030 0.000 1.393 187 M CA -0.017 55.279 55.300 -0.008 0.000 1.452 187 M CB -0.627 31.967 32.600 -0.010 0.000 1.242 187 M HN 0.746 nan 8.290 nan 0.000 0.487 188 G N 1.783 110.605 108.800 0.037 0.000 2.535 188 G HA2 0.525 4.482 3.960 -0.004 0.000 0.303 188 G HA3 0.525 4.482 3.960 -0.004 0.000 0.303 188 G C 0.958 175.855 174.900 -0.006 0.000 1.237 188 G CA -0.754 44.356 45.100 0.017 0.000 0.986 188 G HN 0.708 nan 8.290 nan 0.000 0.494 189 L N -0.433 120.760 121.223 -0.049 0.000 2.127 189 L HA -0.144 4.194 4.340 -0.004 0.000 0.211 189 L C 2.443 179.268 176.870 -0.075 0.000 1.089 189 L CA 1.629 56.443 54.840 -0.044 0.000 0.757 189 L CB -0.434 41.560 42.059 -0.108 0.000 0.899 189 L HN 0.575 nan 8.230 nan 0.000 0.434 190 D N 0.131 120.422 120.400 -0.181 0.000 2.149 190 D HA -0.232 4.406 4.640 -0.004 0.000 0.198 190 D C 2.112 178.357 176.300 -0.091 0.000 0.990 190 D CA 1.139 54.984 54.000 -0.258 0.000 0.839 190 D CB -0.049 40.346 40.800 -0.674 0.000 0.948 190 D HN 0.285 nan 8.370 nan 0.000 0.460 191 L N 0.372 121.577 121.223 -0.029 0.000 2.130 191 L HA -0.056 4.282 4.340 -0.004 0.000 0.200 191 L C 2.269 179.126 176.870 -0.022 0.000 1.075 191 L CA 1.390 56.228 54.840 -0.003 0.000 0.768 191 L CB -0.640 41.430 42.059 0.018 0.000 0.933 191 L HN 0.132 nan 8.230 nan 0.000 0.451 192 T N -3.002 111.559 114.554 0.013 0.000 2.881 192 T HA -0.124 4.224 4.350 -0.004 0.000 0.270 192 T C 1.682 176.365 174.700 -0.027 0.000 1.068 192 T CA 1.248 63.363 62.100 0.024 0.000 1.131 192 T CB -0.662 68.353 68.868 0.245 0.000 0.871 192 T HN 0.290 nan 8.240 nan 0.000 0.479 193 N N 1.966 120.686 118.700 0.034 0.000 2.364 193 N HA -0.059 4.678 4.740 -0.004 0.000 0.183 193 N C 1.872 177.383 175.510 0.001 0.000 1.022 193 N CA 0.914 53.976 53.050 0.021 0.000 0.883 193 N CB -0.359 38.147 38.487 0.031 0.000 0.965 193 N HN 0.669 nan 8.380 nan 0.000 0.438 194 Q N -0.640 119.153 119.800 -0.012 0.000 2.488 194 Q HA -0.008 4.330 4.340 -0.004 0.000 0.211 194 Q C 0.862 176.878 176.000 0.026 0.000 0.967 194 Q CA 1.023 56.833 55.803 0.011 0.000 0.926 194 Q CB -0.020 28.720 28.738 0.002 0.000 0.992 194 Q HN 0.403 nan 8.270 nan 0.000 0.506 195 T N -2.219 112.318 114.554 -0.028 0.000 3.251 195 T HA 0.242 4.589 4.350 -0.004 0.000 0.259 195 T C 0.489 175.341 174.700 0.252 0.000 0.998 195 T CA -0.567 61.555 62.100 0.037 0.000 0.905 195 T CB -0.626 68.101 68.868 -0.235 0.000 1.067 195 T HN 0.075 nan 8.240 nan 0.000 0.569 196 V N -0.238 119.788 119.914 0.187 0.000 2.583 196 V HA 0.102 4.220 4.120 -0.004 0.000 0.302 196 V C 0.928 177.181 176.094 0.264 0.000 1.033 196 V CA -1.284 61.125 62.300 0.181 0.000 1.194 196 V CB -1.060 30.840 31.823 0.128 0.000 0.879 196 V HN 0.637 nan 8.190 nan 0.000 0.482 197 C N 8.011 127.434 119.300 0.205 0.000 2.116 197 C HA 0.566 5.024 4.460 -0.004 0.000 0.367 197 C C 1.292 176.297 174.990 0.025 0.000 1.039 197 C CA 0.183 59.273 59.018 0.120 0.000 1.465 197 C CB -1.606 26.243 27.740 0.182 0.000 1.783 197 C HN 1.225 nan 8.230 nan 0.000 0.470 198 T N 3.866 118.410 114.554 -0.016 0.000 2.766 198 T HA 0.238 4.586 4.350 -0.004 0.000 0.295 198 T C -1.469 173.196 174.700 -0.058 0.000 1.024 198 T CA -0.915 61.166 62.100 -0.032 0.000 1.018 198 T CB 0.415 69.264 68.868 -0.030 0.000 1.002 198 T HN 0.349 nan 8.240 nan 0.000 0.532 199 P HA -0.164 nan 4.420 nan 0.000 0.216 199 P C 1.485 178.745 177.300 -0.066 0.000 1.153 199 P CA 1.393 64.464 63.100 -0.049 0.000 0.858 199 P CB -0.106 31.563 31.700 -0.051 0.000 0.789 200 D N -0.746 119.604 120.400 -0.083 0.000 2.178 200 D HA -0.111 4.527 4.640 -0.004 0.000 0.201 200 D C 1.721 177.925 176.300 -0.159 0.000 0.980 200 D CA 1.176 55.116 54.000 -0.101 0.000 0.842 200 D CB -0.964 39.783 40.800 -0.088 0.000 0.948 200 D HN 0.077 nan 8.370 nan 0.000 0.472 201 V N 1.447 121.226 119.914 -0.226 0.000 2.379 201 V HA -0.180 3.937 4.120 -0.004 0.000 0.245 201 V C 2.784 178.715 176.094 -0.272 0.000 1.044 201 V CA 0.995 63.056 62.300 -0.398 0.000 1.036 201 V CB -0.434 30.978 31.823 -0.685 0.000 0.664 201 V HN 0.164 nan 8.190 nan 0.000 0.453 202 I N 0.865 121.389 120.570 -0.077 0.000 2.226 202 I HA -0.228 3.940 4.170 -0.004 0.000 0.245 202 I C 2.678 178.779 176.117 -0.028 0.000 1.100 202 I CA 1.517 62.862 61.300 0.075 0.000 1.374 202 I CB -0.644 37.436 38.000 0.132 0.000 1.057 202 I HN 0.286 nan 8.210 nan 0.000 0.413 203 A N 0.918 123.701 122.820 -0.061 0.000 1.972 203 A HA -0.232 4.085 4.320 -0.004 0.000 0.219 203 A C 2.459 179.986 177.584 -0.094 0.000 1.169 203 A CA 1.641 53.641 52.037 -0.062 0.000 0.635 203 A CB -0.650 18.315 19.000 -0.058 0.000 0.810 203 A HN 0.385 nan 8.150 nan 0.000 0.446 204 R N -1.054 119.361 120.500 -0.143 0.000 2.083 204 R HA -0.154 4.183 4.340 -0.004 0.000 0.237 204 R C 1.864 178.053 176.300 -0.185 0.000 1.137 204 R CA 2.035 58.037 56.100 -0.163 0.000 0.951 204 R CB -0.277 29.897 30.300 -0.211 0.000 0.851 204 R HN 0.401 nan 8.270 nan 0.000 0.434 205 M N 0.539 119.976 119.600 -0.272 0.000 2.254 205 M HA -0.053 4.425 4.480 -0.004 0.000 0.265 205 M C 1.802 178.016 176.300 -0.143 0.000 1.066 205 M CA 1.439 56.553 55.300 -0.309 0.000 1.123 205 M CB -0.794 31.406 32.600 -0.666 0.000 1.388 205 M HN 0.210 nan 8.290 nan 0.000 0.425 206 E N 0.099 120.251 120.200 -0.081 0.000 2.077 206 E HA -0.206 4.141 4.350 -0.004 0.000 0.193 206 E C 2.200 178.776 176.600 -0.041 0.000 0.989 206 E CA 1.051 57.432 56.400 -0.032 0.000 0.800 206 E CB -0.160 29.531 29.700 -0.015 0.000 0.746 206 E HN 0.404 nan 8.360 nan 0.000 0.452 207 R N 0.671 121.137 120.500 -0.057 0.000 2.091 207 R HA -0.184 4.153 4.340 -0.004 0.000 0.238 207 R C 2.259 178.532 176.300 -0.044 0.000 1.136 207 R CA 1.444 57.515 56.100 -0.048 0.000 0.959 207 R CB -0.235 30.033 30.300 -0.054 0.000 0.856 207 R HN 0.153 nan 8.270 nan 0.000 0.437 208 A N 0.184 122.967 122.820 -0.061 0.000 1.908 208 A HA 0.080 4.398 4.320 -0.004 0.000 0.218 208 A C 1.328 178.897 177.584 -0.025 0.000 1.181 208 A CA 1.621 53.630 52.037 -0.048 0.000 0.627 208 A CB -1.083 17.876 19.000 -0.069 0.000 0.818 208 A HN 0.734 nan 8.150 nan 0.000 0.445 209 G N -2.523 106.263 108.800 -0.024 0.000 2.645 209 G HA2 0.357 4.314 3.960 -0.004 0.000 0.239 209 G HA3 0.357 4.314 3.960 -0.004 0.000 0.239 209 G C 1.118 176.026 174.900 0.013 0.000 1.331 209 G CA 0.419 45.516 45.100 -0.005 0.000 0.890 209 G HN 2.601 nan 8.290 nan 0.000 0.572 210 G N -2.003 106.808 108.800 0.019 0.000 2.855 210 G HA2 0.192 4.149 3.960 -0.004 0.000 0.352 210 G HA3 0.192 4.149 3.960 -0.004 0.000 0.352 210 G C -0.933 173.983 174.900 0.027 0.000 1.415 210 G CA 0.562 45.683 45.100 0.035 0.000 0.871 210 G HN 1.202 nan 8.290 nan 0.000 0.543 211 P HA -0.010 nan 4.420 nan 0.000 0.218 211 P C 2.085 179.350 177.300 -0.059 0.000 1.148 211 P CA 2.952 66.047 63.100 -0.008 0.000 0.822 211 P CB -0.055 31.647 31.700 0.003 0.000 0.784 212 A N -0.560 122.205 122.820 -0.092 0.000 1.970 212 A HA 0.095 4.413 4.320 -0.004 0.000 0.216 212 A C 2.402 179.999 177.584 0.021 0.000 1.170 212 A CA 1.571 53.524 52.037 -0.140 0.000 0.645 212 A CB -1.616 17.235 19.000 -0.248 0.000 0.816 212 A HN 0.262 nan 8.150 nan 0.000 0.447 213 G N -0.111 108.704 108.800 0.025 0.000 2.414 213 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.215 213 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.215 213 G C 1.396 176.340 174.900 0.072 0.000 1.188 213 G CA 0.931 46.050 45.100 0.031 0.000 0.783 213 G HN 0.609 nan 8.290 nan 0.000 0.537 214 E N -0.244 119.978 120.200 0.037 0.000 2.085 214 E HA -0.121 4.227 4.350 -0.004 0.000 0.194 214 E C 2.399 179.020 176.600 0.036 0.000 0.994 214 E CA 0.857 57.274 56.400 0.028 0.000 0.801 214 E CB -0.178 29.521 29.700 -0.002 0.000 0.743 214 E HN 0.332 nan 8.360 nan 0.000 0.453 215 L N 0.341 121.583 121.223 0.031 0.000 2.056 215 L HA -0.118 4.219 4.340 -0.004 0.000 0.207 215 L C 2.088 179.008 176.870 0.083 0.000 1.078 215 L CA 1.367 56.220 54.840 0.022 0.000 0.749 215 L CB -0.413 41.652 42.059 0.010 0.000 0.901 215 L HN 0.072 nan 8.230 nan 0.000 0.433 216 F N -0.551 119.395 119.950 -0.005 0.000 2.065 216 F HA -0.326 4.199 4.527 -0.004 0.000 0.298 216 F C 2.849 178.668 175.800 0.032 0.000 1.112 216 F CA 2.114 60.129 58.000 0.026 0.000 1.212 216 F CB -0.592 38.418 39.000 0.016 0.000 0.975 216 F HN 0.216 nan 8.300 nan 0.000 0.476 217 S N 0.007 115.900 115.700 0.322 0.000 2.359 217 S HA -0.245 4.223 4.470 -0.004 0.000 0.224 217 S C 1.812 176.452 174.600 0.066 0.000 1.035 217 S CA 1.986 60.294 58.200 0.179 0.000 1.018 217 S CB -0.679 62.598 63.200 0.129 0.000 0.876 217 S HN 0.505 nan 8.310 nan 0.000 0.448 218 D N 0.967 121.390 120.400 0.038 0.000 2.144 218 D HA -0.038 4.599 4.640 -0.004 0.000 0.199 218 D C 1.878 178.203 176.300 0.041 0.000 0.984 218 D CA 1.123 55.128 54.000 0.007 0.000 0.834 218 D CB -0.351 40.414 40.800 -0.059 0.000 0.955 218 D HN 0.476 nan 8.370 nan 0.000 0.465 219 I N 0.149 120.742 120.570 0.038 0.000 2.193 219 I HA -0.198 3.970 4.170 -0.004 0.000 0.240 219 I C 2.093 178.303 176.117 0.155 0.000 1.084 219 I CA 0.745 62.127 61.300 0.135 0.000 1.365 219 I CB -0.087 37.951 38.000 0.064 0.000 1.064 219 I HN -0.042 nan 8.210 nan 0.000 0.410 220 M N 0.047 119.615 119.600 -0.053 0.000 2.492 220 M HA -0.076 4.402 4.480 -0.004 0.000 0.262 220 M C 1.779 178.068 176.300 -0.020 0.000 1.090 220 M CA 1.069 56.310 55.300 -0.097 0.000 1.110 220 M CB -1.459 30.942 32.600 -0.331 0.000 1.407 220 M HN 0.255 nan 8.290 nan 0.000 0.470 221 N N 0.144 118.858 118.700 0.024 0.000 2.223 221 N HA -0.146 4.592 4.740 -0.004 0.000 0.185 221 N C 1.603 177.129 175.510 0.027 0.000 1.016 221 N CA 1.078 54.142 53.050 0.025 0.000 0.863 221 N CB -0.263 38.246 38.487 0.038 0.000 0.983 221 N HN 0.293 nan 8.380 nan 0.000 0.429 222 F N 1.937 121.844 119.950 -0.072 0.000 2.146 222 F HA -0.141 4.383 4.527 -0.005 0.000 0.298 222 F C 2.492 178.167 175.800 -0.208 0.000 1.096 222 F CA 1.566 59.495 58.000 -0.118 0.000 1.275 222 F CB -0.525 38.423 39.000 -0.087 0.000 1.008 222 F HN 0.034 nan 8.300 nan 0.000 0.480 223 T N -1.676 112.754 114.554 -0.205 0.000 3.118 223 T HA -0.065 4.282 4.350 -0.004 0.000 0.260 223 T C 1.863 176.451 174.700 -0.186 0.000 1.139 223 T CA 0.697 62.635 62.100 -0.271 0.000 1.085 223 T CB -0.567 68.189 68.868 -0.187 0.000 0.934 223 T HN 0.220 nan 8.240 nan 0.000 0.518 224 L N 1.384 122.517 121.223 -0.149 0.000 1.989 224 L HA 0.011 4.349 4.340 -0.004 0.000 0.211 224 L C 2.552 179.367 176.870 -0.092 0.000 1.071 224 L CA 1.801 56.586 54.840 -0.091 0.000 0.749 224 L CB -0.537 41.470 42.059 -0.087 0.000 0.890 224 L HN 0.177 nan 8.230 nan 0.000 0.431 225 K N -1.313 118.981 120.400 -0.177 0.000 2.002 225 K HA -0.150 4.167 4.320 -0.004 0.000 0.209 225 K C 1.955 178.467 176.600 -0.147 0.000 1.048 225 K CA 1.978 58.177 56.287 -0.147 0.000 0.930 225 K CB -0.543 31.815 32.500 -0.236 0.000 0.714 225 K HN 0.600 nan 8.250 nan 0.000 0.438 226 T N -0.145 114.228 114.554 -0.303 0.000 2.821 226 T HA -0.129 4.219 4.350 -0.004 0.000 0.267 226 T C 1.934 176.502 174.700 -0.219 0.000 1.046 226 T CA 0.809 62.731 62.100 -0.297 0.000 1.139 226 T CB -0.089 68.548 68.868 -0.385 0.000 0.871 226 T HN 0.074 nan 8.240 nan 0.000 0.454 227 Q N -0.171 119.555 119.800 -0.122 0.000 2.123 227 Q HA 0.051 4.389 4.340 -0.004 0.000 0.199 227 Q C 2.016 178.032 176.000 0.028 0.000 0.966 227 Q CA 0.949 56.753 55.803 0.001 0.000 0.845 227 Q CB -0.528 28.266 28.738 0.093 0.000 0.907 227 Q HN 0.634 nan 8.270 nan 0.000 0.439 228 F N 2.458 122.356 119.950 -0.086 0.000 2.051 228 F HA -0.171 4.354 4.527 -0.003 0.000 0.296 228 F C 2.093 177.830 175.800 -0.104 0.000 1.122 228 F CA 1.616 59.574 58.000 -0.071 0.000 1.201 228 F CB -0.122 38.832 39.000 -0.077 0.000 0.978 228 F HN 0.039 nan 8.300 nan 0.000 0.472 229 E N -0.105 119.967 120.200 -0.213 0.000 2.110 229 E HA -0.219 4.129 4.350 -0.004 0.000 0.193 229 E C 1.943 178.308 176.600 -0.392 0.000 0.988 229 E CA 1.283 57.491 56.400 -0.319 0.000 0.804 229 E CB -0.341 29.265 29.700 -0.158 0.000 0.745 229 E HN 0.559 nan 8.360 nan 0.000 0.458 230 N N -0.484 117.943 118.700 -0.455 0.000 2.290 230 N HA -0.062 4.676 4.740 -0.004 0.000 0.179 230 N C 1.022 176.166 175.510 -0.610 0.000 1.016 230 N CA 1.016 53.657 53.050 -0.681 0.000 0.871 230 N CB 0.208 38.035 38.487 -1.101 0.000 0.987 230 N HN 0.294 nan 8.380 nan 0.000 0.431 231 Y N -1.277 118.914 120.300 -0.182 0.000 2.563 231 Y HA 0.288 4.835 4.550 -0.005 0.000 0.250 231 Y C 1.360 177.165 175.900 -0.158 0.000 1.126 231 Y CA -0.148 57.868 58.100 -0.140 0.000 1.231 231 Y CB 1.160 39.579 38.460 -0.068 0.000 1.288 231 Y HN 0.002 nan 8.280 nan 0.000 0.537 232 G N 1.587 110.282 108.800 -0.175 0.000 2.155 232 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.257 232 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.257 232 G C -0.052 174.882 174.900 0.056 0.000 0.983 232 G CA -0.026 44.946 45.100 -0.214 0.000 0.676 232 G HN 0.243 nan 8.290 nan 0.000 0.528 233 L N 0.101 121.402 121.223 0.132 0.000 2.410 233 L HA 0.481 4.818 4.340 -0.004 0.000 0.273 233 L C 1.951 178.967 176.870 0.243 0.000 1.152 233 L CA 0.097 55.042 54.840 0.176 0.000 0.855 233 L CB 1.064 43.222 42.059 0.166 0.000 1.129 233 L HN 0.212 nan 8.230 nan 0.000 0.463 234 A N 2.938 125.862 122.820 0.172 0.000 2.172 234 A HA 0.261 4.578 4.320 -0.004 0.000 0.216 234 A C 0.943 178.569 177.584 0.069 0.000 1.154 234 A CA 1.198 53.304 52.037 0.116 0.000 0.701 234 A CB -0.351 18.697 19.000 0.080 0.000 0.789 234 A HN 0.839 nan 8.150 nan 0.000 0.465 235 G N -2.780 106.072 108.800 0.086 0.000 2.660 235 G HA2 0.474 4.431 3.960 -0.004 0.000 0.290 235 G HA3 0.474 4.431 3.960 -0.004 0.000 0.290 235 G C -0.217 174.727 174.900 0.073 0.000 1.432 235 G CA -0.106 45.031 45.100 0.061 0.000 0.807 235 G HN 0.682 nan 8.290 nan 0.000 0.485 236 G N 1.136 109.965 108.800 0.049 0.000 2.396 236 G HA2 0.509 4.467 3.960 -0.004 0.000 0.292 236 G HA3 0.509 4.467 3.960 -0.004 0.000 0.292 236 G C -2.228 172.703 174.900 0.052 0.000 1.106 236 G CA -0.681 44.448 45.100 0.048 0.000 1.055 236 G HN 0.387 nan 8.290 nan 0.000 0.424 237 P HA 0.050 nan 4.420 nan 0.000 0.269 237 P C 0.477 177.674 177.300 -0.171 0.000 1.211 237 P CA -0.120 62.880 63.100 -0.167 0.000 0.781 237 P CB 0.823 32.195 31.700 -0.546 0.000 0.877 238 V N -0.299 119.583 119.914 -0.053 0.000 2.192 238 V HA 0.227 4.344 4.120 -0.004 0.000 0.264 238 V C 1.078 177.185 176.094 0.022 0.000 1.155 238 V CA -0.088 62.263 62.300 0.085 0.000 1.005 238 V CB -0.602 31.431 31.823 0.350 0.000 1.201 238 V HN 0.496 nan 8.190 nan 0.000 0.468 239 H N 1.401 120.546 119.070 0.124 0.000 2.299 239 H HA -0.073 4.481 4.556 -0.003 0.000 0.302 239 H C 1.363 176.736 175.328 0.074 0.000 1.078 239 H CA 2.308 58.398 56.048 0.071 0.000 1.323 239 H CB 0.087 29.899 29.762 0.084 0.000 1.381 239 H HN 0.566 nan 8.280 nan 0.000 0.498 240 D N 0.888 121.441 120.400 0.255 0.000 2.218 240 D HA -0.058 4.579 4.640 -0.004 0.000 0.204 240 D C 2.143 178.545 176.300 0.171 0.000 0.976 240 D CA 0.932 55.042 54.000 0.183 0.000 0.853 240 D CB -0.301 40.599 40.800 0.167 0.000 0.939 240 D HN 0.335 nan 8.370 nan 0.000 0.481 241 A N 0.570 123.515 122.820 0.208 0.000 2.119 241 A HA -0.107 4.211 4.320 -0.004 0.000 0.217 241 A C 2.259 180.018 177.584 0.292 0.000 1.153 241 A CA 1.843 54.036 52.037 0.260 0.000 0.692 241 A CB -0.825 18.385 19.000 0.351 0.000 0.799 241 A HN 0.363 nan 8.150 nan 0.000 0.458 242 T N -3.156 111.486 114.554 0.148 0.000 2.833 242 T HA -0.198 4.150 4.350 -0.004 0.000 0.269 242 T C 1.795 176.598 174.700 0.173 0.000 1.054 242 T CA 1.579 63.705 62.100 0.042 0.000 1.135 242 T CB -1.177 67.615 68.868 -0.127 0.000 0.869 242 T HN 0.402 nan 8.240 nan 0.000 0.466 243 C N 1.206 120.597 119.300 0.151 0.000 2.425 243 C HA 0.075 4.533 4.460 -0.004 0.000 0.277 243 C C 2.711 177.828 174.990 0.211 0.000 1.280 243 C CA -0.007 59.106 59.018 0.158 0.000 1.744 243 C CB -1.225 26.579 27.740 0.106 0.000 1.989 243 C HN 0.526 nan 8.230 nan 0.000 0.491 244 I N 1.563 122.247 120.570 0.190 0.000 2.233 244 I HA -0.051 4.117 4.170 -0.004 0.000 0.243 244 I C 2.762 178.981 176.117 0.170 0.000 1.093 244 I CA 1.994 63.389 61.300 0.159 0.000 1.380 244 I CB -2.166 35.911 38.000 0.127 0.000 1.067 244 I HN 0.365 nan 8.210 nan 0.000 0.413 245 G N 0.171 109.115 108.800 0.239 0.000 2.476 245 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.218 245 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.218 245 G C 1.818 176.996 174.900 0.463 0.000 1.164 245 G CA 1.009 46.300 45.100 0.319 0.000 0.768 245 G HN 0.383 nan 8.290 nan 0.000 0.560 246 Y N 1.001 121.468 120.300 0.278 0.000 2.165 246 Y HA -0.070 4.478 4.550 -0.002 0.000 0.286 246 Y C 2.558 178.530 175.900 0.121 0.000 1.155 246 Y CA 1.531 59.739 58.100 0.180 0.000 1.164 246 Y CB -0.164 38.359 38.460 0.106 0.000 0.978 246 Y HN 0.135 nan 8.280 nan 0.000 0.513 247 L N -0.746 120.584 121.223 0.177 0.000 2.156 247 L HA -0.170 4.167 4.340 -0.004 0.000 0.208 247 L C 2.235 179.109 176.870 0.006 0.000 1.095 247 L CA 0.923 55.803 54.840 0.067 0.000 0.770 247 L CB -0.349 41.784 42.059 0.122 0.000 0.914 247 L HN 0.266 nan 8.230 nan 0.000 0.439 248 I N -0.651 119.934 120.570 0.025 0.000 2.233 248 I HA -0.155 4.013 4.170 -0.004 0.000 0.243 248 I C 0.725 176.868 176.117 0.043 0.000 1.093 248 I CA 0.911 62.194 61.300 -0.027 0.000 1.380 248 I CB 0.098 37.965 38.000 -0.221 0.000 1.067 248 I HN 0.255 nan 8.210 nan 0.000 0.413 249 N N -0.037 118.726 118.700 0.105 0.000 2.629 249 N HA 0.149 4.887 4.740 -0.004 0.000 0.277 249 N C -2.230 173.128 175.510 -0.254 0.000 1.188 249 N CA -1.553 51.479 53.050 -0.030 0.000 0.835 249 N CB 1.386 39.908 38.487 0.058 0.000 1.420 249 N HN -0.206 nan 8.380 nan 0.000 0.542 250 P HA 0.002 nan 4.420 nan 0.000 0.226 250 P C 0.172 177.230 177.300 -0.404 0.000 1.153 250 P CA 0.773 63.507 63.100 -0.611 0.000 0.777 250 P CB 0.579 31.817 31.700 -0.770 0.000 0.794 251 D N 0.119 120.290 120.400 -0.383 0.000 2.310 251 D HA -0.048 4.590 4.640 -0.004 0.000 0.212 251 D C 2.193 178.193 176.300 -0.500 0.000 0.965 251 D CA 1.116 54.911 54.000 -0.343 0.000 0.879 251 D CB -0.893 39.742 40.800 -0.274 0.000 0.921 251 D HN 0.220 nan 8.370 nan 0.000 0.510 252 G N -0.107 108.134 108.800 -0.933 0.000 2.534 252 G HA2 0.008 3.965 3.960 -0.004 0.000 0.217 252 G HA3 0.008 3.965 3.960 -0.004 0.000 0.217 252 G C 0.704 175.241 174.900 -0.605 0.000 1.128 252 G CA 0.053 44.340 45.100 -1.356 0.000 0.784 252 G HN 0.216 nan 8.290 nan 0.000 0.542 253 I N 0.386 120.763 120.570 -0.322 0.000 2.433 253 I HA 0.289 4.456 4.170 -0.004 0.000 0.292 253 I C -0.326 175.791 176.117 0.001 0.000 1.001 253 I CA -0.766 60.515 61.300 -0.032 0.000 1.119 253 I CB 2.324 40.427 38.000 0.171 0.000 1.289 253 I HN -0.246 nan 8.210 nan 0.000 0.438 254 K N 4.759 125.166 120.400 0.012 0.000 2.258 254 K HA 0.408 4.726 4.320 -0.004 0.000 0.284 254 K C -0.183 176.446 176.600 0.049 0.000 1.051 254 K CA -0.193 56.107 56.287 0.022 0.000 0.923 254 K CB 1.464 33.971 32.500 0.011 0.000 1.046 254 K HN 0.751 nan 8.250 nan 0.000 0.474 255 T N -0.114 114.472 114.554 0.053 0.000 2.940 255 T HA 0.379 4.726 4.350 -0.004 0.000 0.288 255 T C -0.600 174.107 174.700 0.013 0.000 1.045 255 T CA -0.894 61.229 62.100 0.038 0.000 1.018 255 T CB 2.124 71.021 68.868 0.048 0.000 1.151 255 T HN 0.516 nan 8.240 nan 0.000 0.529 256 Q N 0.229 120.023 119.800 -0.009 0.000 2.285 256 Q HA 0.304 4.642 4.340 -0.004 0.000 0.269 256 Q C -1.203 174.783 176.000 -0.025 0.000 1.030 256 Q CA -0.483 55.303 55.803 -0.028 0.000 0.788 256 Q CB 2.015 30.711 28.738 -0.071 0.000 1.266 256 Q HN 0.769 nan 8.270 nan 0.000 0.438 257 E N 3.610 123.804 120.200 -0.009 0.000 2.344 257 E HA 0.232 4.580 4.350 -0.004 0.000 0.270 257 E C -0.615 175.987 176.600 0.004 0.000 1.021 257 E CA 0.603 57.006 56.400 0.005 0.000 0.887 257 E CB 0.812 30.521 29.700 0.015 0.000 0.997 257 E HN 0.470 nan 8.360 nan 0.000 0.429 258 M N 2.276 121.888 119.600 0.020 0.000 2.520 258 M HA 0.204 4.682 4.480 -0.004 0.000 0.283 258 M C -1.262 175.093 176.300 0.091 0.000 1.237 258 M CA -1.044 54.276 55.300 0.033 0.000 0.885 258 M CB 1.857 34.446 32.600 -0.019 0.000 1.727 258 M HN 0.480 nan 8.290 nan 0.000 0.468 259 Y N 1.962 122.265 120.300 0.006 0.000 2.436 259 Y HA 0.537 5.083 4.550 -0.008 0.000 0.343 259 Y C -1.321 174.593 175.900 0.023 0.000 1.008 259 Y CA -0.378 57.736 58.100 0.022 0.000 1.241 259 Y CB 0.576 39.043 38.460 0.012 0.000 1.153 259 Y HN 0.361 nan 8.280 nan 0.000 0.521 260 V N 7.074 126.652 119.914 -0.561 0.000 2.495 260 V HA 0.370 4.487 4.120 -0.004 0.000 0.298 260 V C -0.575 175.104 176.094 -0.691 0.000 1.031 260 V CA -0.989 61.023 62.300 -0.481 0.000 0.871 260 V CB 1.625 33.354 31.823 -0.156 0.000 0.988 260 V HN 0.781 nan 8.190 nan 0.000 0.432 261 E N 2.945 122.801 120.200 -0.572 0.000 2.248 261 E HA 0.610 4.958 4.350 -0.004 0.000 0.267 261 E C -1.616 174.791 176.600 -0.322 0.000 0.877 261 E CA -0.606 55.564 56.400 -0.382 0.000 0.759 261 E CB 2.373 31.940 29.700 -0.222 0.000 1.182 261 E HN 0.463 nan 8.360 nan 0.000 0.418 262 V N 3.775 123.524 119.914 -0.276 0.000 2.432 262 V HA 0.101 4.218 4.120 -0.004 0.000 0.275 262 V C -0.081 175.944 176.094 -0.115 0.000 1.043 262 V CA -0.496 61.653 62.300 -0.253 0.000 0.925 262 V CB 1.309 32.981 31.823 -0.253 0.000 0.985 262 V HN 0.670 nan 8.190 nan 0.000 0.466 263 D N 3.842 124.189 120.400 -0.088 0.000 2.316 263 D HA 0.193 4.831 4.640 -0.004 0.000 0.245 263 D C 0.603 176.932 176.300 0.048 0.000 1.171 263 D CA -0.175 53.823 54.000 -0.003 0.000 0.856 263 D CB 1.783 42.593 40.800 0.016 0.000 1.090 263 D HN 0.418 nan 8.370 nan 0.000 0.476 264 V N 1.417 121.392 119.914 0.101 0.000 3.376 264 V HA 0.319 4.436 4.120 -0.004 0.000 0.313 264 V C 0.434 176.710 176.094 0.304 0.000 1.393 264 V CA -0.775 61.659 62.300 0.223 0.000 1.125 264 V CB -0.503 31.402 31.823 0.138 0.000 1.037 264 V HN 0.301 nan 8.190 nan 0.000 0.440 265 N N 3.355 122.180 118.700 0.209 0.000 2.483 265 N HA 0.145 4.883 4.740 -0.004 0.000 0.264 265 N C 0.547 176.092 175.510 0.057 0.000 1.197 265 N CA 0.868 53.980 53.050 0.105 0.000 0.927 265 N CB 1.514 40.045 38.487 0.073 0.000 1.065 265 N HN 0.771 nan 8.380 nan 0.000 0.461 266 S N 0.955 116.547 115.700 -0.179 0.000 2.560 266 S HA 0.545 5.012 4.470 -0.004 0.000 0.284 266 S C 0.834 175.382 174.600 -0.087 0.000 1.327 266 S CA 0.187 58.188 58.200 -0.330 0.000 1.055 266 S CB 0.886 63.898 63.200 -0.314 0.000 0.868 266 S HN 0.871 nan 8.310 nan 0.000 0.506 267 G N 2.269 111.053 108.800 -0.027 0.000 2.331 267 G HA2 0.068 4.026 3.960 -0.004 0.000 0.479 267 G HA3 0.068 4.026 3.960 -0.004 0.000 0.479 267 G C -2.522 172.442 174.900 0.107 0.000 1.262 267 G CA -0.313 44.811 45.100 0.040 0.000 1.029 267 G HN 0.595 nan 8.290 nan 0.000 0.487 268 P HA 0.177 nan 4.420 nan 0.000 0.234 268 P C 0.940 178.289 177.300 0.082 0.000 1.167 268 P CA 1.328 64.472 63.100 0.074 0.000 0.763 268 P CB -0.007 31.717 31.700 0.041 0.000 0.835 269 C N -2.331 117.036 119.300 0.112 0.000 3.115 269 C HA 0.258 4.715 4.460 -0.004 0.000 0.277 269 C C 0.501 175.596 174.990 0.175 0.000 1.460 269 C CA -0.801 58.277 59.018 0.100 0.000 1.789 269 C CB -2.031 25.743 27.740 0.057 0.000 2.674 269 C HN 0.140 nan 8.230 nan 0.000 0.582 270 Y N 1.959 122.323 120.300 0.107 0.000 2.729 270 Y HA 0.377 4.932 4.550 0.009 0.000 0.331 270 Y C 1.339 177.375 175.900 0.227 0.000 1.208 270 Y CA 1.652 59.839 58.100 0.145 0.000 1.521 270 Y CB 0.014 38.587 38.460 0.189 0.000 1.233 270 Y HN 0.584 nan 8.280 nan 0.000 0.539 271 G N 4.528 113.232 108.800 -0.161 0.000 2.159 271 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.256 271 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.256 271 G C 0.458 175.309 174.900 -0.082 0.000 0.977 271 G CA 0.148 45.145 45.100 -0.173 0.000 0.652 271 G HN 0.828 nan 8.290 nan 0.000 0.531 272 R N 1.278 121.746 120.500 -0.053 0.000 2.491 272 R HA 0.464 4.801 4.340 -0.004 0.000 0.283 272 R C 0.871 177.080 176.300 -0.152 0.000 1.072 272 R CA 0.526 56.579 56.100 -0.079 0.000 1.048 272 R CB 0.292 30.568 30.300 -0.040 0.000 0.983 272 R HN 0.320 nan 8.270 nan 0.000 0.450 273 T N 1.299 115.741 114.554 -0.186 0.000 2.747 273 T HA 0.260 4.608 4.350 -0.004 0.000 0.301 273 T C -0.008 174.585 174.700 -0.178 0.000 0.952 273 T CA -0.878 61.053 62.100 -0.281 0.000 0.983 273 T CB 0.912 69.586 68.868 -0.323 0.000 0.930 273 T HN 0.222 nan 8.240 nan 0.000 0.494 274 V N 4.279 124.083 119.914 -0.183 0.000 2.389 274 V HA 0.238 4.355 4.120 -0.004 0.000 0.264 274 V C 0.402 176.421 176.094 -0.126 0.000 1.049 274 V CA -0.865 61.370 62.300 -0.109 0.000 0.932 274 V CB -0.286 31.490 31.823 -0.078 0.000 1.011 274 V HN 1.060 nan 8.190 nan 0.000 0.475 275 C N 3.840 123.105 119.300 -0.059 0.000 2.298 275 C HA 0.346 4.803 4.460 -0.004 0.000 0.323 275 C C 0.591 175.565 174.990 -0.028 0.000 1.284 275 C CA -0.830 58.155 59.018 -0.056 0.000 1.577 275 C CB 0.746 28.477 27.740 -0.015 0.000 2.249 275 C HN 0.820 nan 8.230 nan 0.000 0.497 276 D N 1.938 122.337 120.400 -0.001 0.000 2.619 276 D HA 0.033 4.670 4.640 -0.004 0.000 0.224 276 D C 1.327 177.621 176.300 -0.009 0.000 1.133 276 D CA 0.289 54.310 54.000 0.036 0.000 1.017 276 D CB 0.046 40.925 40.800 0.132 0.000 1.077 276 D HN 0.655 nan 8.370 nan 0.000 0.503 277 E N 1.217 121.380 120.200 -0.062 0.000 2.097 277 E HA -0.177 4.171 4.350 -0.004 0.000 0.196 277 E C 1.305 177.864 176.600 -0.067 0.000 1.000 277 E CA 0.969 57.299 56.400 -0.118 0.000 0.804 277 E CB 0.303 29.914 29.700 -0.147 0.000 0.740 277 E HN 0.529 nan 8.360 nan 0.000 0.454 278 L N -1.184 120.019 121.223 -0.033 0.000 2.607 278 L HA 0.216 4.553 4.340 -0.004 0.000 0.228 278 L C 1.209 178.075 176.870 -0.007 0.000 1.123 278 L CA 0.281 55.109 54.840 -0.020 0.000 0.890 278 L CB 0.515 42.567 42.059 -0.011 0.000 1.103 278 L HN 0.260 nan 8.230 nan 0.000 0.468 279 G N 0.902 109.704 108.800 0.003 0.000 2.176 279 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.252 279 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.252 279 G C 0.885 175.789 174.900 0.007 0.000 1.024 279 G CA 0.525 45.632 45.100 0.012 0.000 0.755 279 G HN 0.303 nan 8.290 nan 0.000 0.507 280 V N -2.295 117.626 119.914 0.011 0.000 2.970 280 V HA 0.173 4.291 4.120 -0.004 0.000 0.260 280 V C 2.396 178.490 176.094 0.000 0.000 1.100 280 V CA 1.948 64.252 62.300 0.005 0.000 1.122 280 V CB -0.380 31.448 31.823 0.009 0.000 0.721 280 V HN 0.438 nan 8.190 nan 0.000 0.483 281 L N 1.288 122.513 121.223 0.003 0.000 2.492 281 L HA 0.356 4.693 4.340 -0.004 0.000 0.223 281 L C 1.991 178.821 176.870 -0.067 0.000 1.132 281 L CA 0.751 55.575 54.840 -0.025 0.000 0.850 281 L CB -0.955 41.095 42.059 -0.016 0.000 0.966 281 L HN 0.598 nan 8.230 nan 0.000 0.454 282 G N 1.367 110.135 108.800 -0.054 0.000 2.283 282 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.280 282 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.280 282 G C 0.155 174.988 174.900 -0.111 0.000 1.029 282 G CA 0.376 45.438 45.100 -0.064 0.000 0.840 282 G HN 0.386 nan 8.290 nan 0.000 0.505 283 K N 0.135 120.430 120.400 -0.176 0.000 2.156 283 K HA 0.493 4.810 4.320 -0.004 0.000 0.254 283 K C -2.298 174.216 176.600 -0.144 0.000 0.950 283 K CA -1.939 54.179 56.287 -0.280 0.000 0.849 283 K CB 1.438 33.496 32.500 -0.736 0.000 1.100 283 K HN -0.010 nan 8.250 nan 0.000 0.434 284 P HA 0.032 nan 4.420 nan 0.000 0.268 284 P C -0.939 176.420 177.300 0.098 0.000 1.205 284 P CA -0.270 62.831 63.100 0.002 0.000 0.771 284 P CB 0.591 32.294 31.700 0.004 0.000 0.858 285 A N 2.942 125.825 122.820 0.105 0.000 2.520 285 A HA 0.130 4.448 4.320 -0.004 0.000 0.235 285 A C 0.880 178.546 177.584 0.137 0.000 1.065 285 A CA 0.074 52.195 52.037 0.140 0.000 0.764 285 A CB -0.307 18.739 19.000 0.077 0.000 1.002 285 A HN 0.736 nan 8.150 nan 0.000 0.502 286 N N -0.703 118.084 118.700 0.144 0.000 2.160 286 N HA 0.177 4.914 4.740 -0.004 0.000 0.226 286 N C -0.627 174.914 175.510 0.051 0.000 1.256 286 N CA 0.179 53.290 53.050 0.103 0.000 0.890 286 N CB 0.749 39.323 38.487 0.145 0.000 1.116 286 N HN 0.334 nan 8.380 nan 0.000 0.517 287 T N 0.017 114.602 114.554 0.051 0.000 3.041 287 T HA 0.317 4.664 4.350 -0.004 0.000 0.321 287 T C -1.191 173.520 174.700 0.018 0.000 1.184 287 T CA -0.742 61.377 62.100 0.032 0.000 1.050 287 T CB 2.261 71.198 68.868 0.115 0.000 1.159 287 T HN -0.045 nan 8.240 nan 0.000 0.469 288 K N 2.241 122.634 120.400 -0.011 0.000 2.267 288 K HA 0.554 4.872 4.320 -0.004 0.000 0.282 288 K C -0.622 175.958 176.600 -0.032 0.000 1.078 288 K CA -0.543 55.734 56.287 -0.018 0.000 0.903 288 K CB 1.035 33.522 32.500 -0.023 0.000 1.111 288 K HN 0.285 nan 8.250 nan 0.000 0.475 289 V N 2.627 122.536 119.914 -0.007 0.000 2.407 289 V HA 0.254 4.371 4.120 -0.004 0.000 0.278 289 V C 0.779 176.892 176.094 0.031 0.000 1.037 289 V CA -0.882 61.431 62.300 0.022 0.000 0.900 289 V CB 1.502 33.340 31.823 0.025 0.000 0.983 289 V HN 0.890 nan 8.190 nan 0.000 0.459 290 G N 3.938 112.767 108.800 0.048 0.000 2.406 290 G HA2 0.399 4.356 3.960 -0.004 0.000 0.251 290 G HA3 0.399 4.356 3.960 -0.004 0.000 0.251 290 G C 0.497 175.483 174.900 0.142 0.000 1.271 290 G CA -0.231 44.904 45.100 0.058 0.000 0.859 290 G HN 0.511 nan 8.290 nan 0.000 0.540 291 I N 0.848 121.487 120.570 0.114 0.000 3.345 291 I HA 0.172 4.340 4.170 -0.004 0.000 0.258 291 I C 1.425 177.606 176.117 0.106 0.000 1.134 291 I CA 1.048 62.440 61.300 0.154 0.000 1.457 291 I CB -0.521 37.531 38.000 0.087 0.000 1.425 291 I HN 0.573 nan 8.210 nan 0.000 0.461 292 T N -0.227 114.366 114.554 0.065 0.000 2.903 292 T HA 0.718 5.065 4.350 -0.004 0.000 0.299 292 T C -0.851 173.869 174.700 0.034 0.000 1.093 292 T CA -0.539 61.588 62.100 0.046 0.000 1.002 292 T CB 2.781 71.675 68.868 0.043 0.000 1.127 292 T HN 0.080 nan 8.240 nan 0.000 0.488 293 I N 1.222 121.810 120.570 0.029 0.000 2.569 293 I HA 0.448 4.616 4.170 -0.004 0.000 0.296 293 I C -1.080 175.091 176.117 0.091 0.000 1.028 293 I CA -0.737 60.593 61.300 0.050 0.000 1.082 293 I CB 1.821 39.809 38.000 -0.019 0.000 1.264 293 I HN 0.778 nan 8.210 nan 0.000 0.429 294 D N 5.108 125.609 120.400 0.167 0.000 2.374 294 D HA 0.044 4.681 4.640 -0.004 0.000 0.240 294 D C 1.195 177.684 176.300 0.316 0.000 1.229 294 D CA 0.050 54.179 54.000 0.215 0.000 0.895 294 D CB 1.162 42.074 40.800 0.188 0.000 1.046 294 D HN 0.713 nan 8.370 nan 0.000 0.498 295 T N 0.583 115.250 114.554 0.187 0.000 2.951 295 T HA -0.135 4.212 4.350 -0.004 0.000 0.268 295 T C 1.160 175.984 174.700 0.207 0.000 1.073 295 T CA 0.629 62.801 62.100 0.120 0.000 1.134 295 T CB 0.136 69.111 68.868 0.178 0.000 0.884 295 T HN 0.186 nan 8.240 nan 0.000 0.479 296 D N 0.686 121.241 120.400 0.258 0.000 2.097 296 D HA -0.080 4.557 4.640 -0.004 0.000 0.195 296 D C 1.498 177.940 176.300 0.237 0.000 0.989 296 D CA 1.203 55.355 54.000 0.254 0.000 0.827 296 D CB -0.616 40.307 40.800 0.205 0.000 0.966 296 D HN 0.671 nan 8.370 nan 0.000 0.456 297 W N 1.127 122.480 121.300 0.089 0.000 2.335 297 W HA -0.247 4.410 4.660 -0.005 0.000 0.311 297 W C 2.121 178.676 176.519 0.061 0.000 1.213 297 W CA 1.152 58.538 57.345 0.068 0.000 1.274 297 W CB -0.847 28.647 29.460 0.057 0.000 1.148 297 W HN -0.058 nan 8.180 nan 0.000 0.498 298 F N -0.203 119.464 119.950 -0.471 0.000 2.113 298 F HA -0.098 4.427 4.527 -0.003 0.000 0.297 298 F C 1.845 177.247 175.800 -0.664 0.000 1.103 298 F CA 2.245 59.651 58.000 -0.990 0.000 1.248 298 F CB -1.113 37.423 39.000 -0.772 0.000 0.999 298 F HN -0.082 nan 8.300 nan 0.000 0.475 299 W N 0.349 121.512 121.300 -0.229 0.000 2.374 299 W HA -0.033 4.624 4.660 -0.004 0.000 0.288 299 W C 2.649 178.989 176.519 -0.299 0.000 1.218 299 W CA 0.759 57.940 57.345 -0.274 0.000 1.245 299 W CB -1.066 28.349 29.460 -0.074 0.000 1.126 299 W HN 0.143 nan 8.180 nan 0.000 0.545 300 G N 0.562 109.335 108.800 -0.044 0.000 2.440 300 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.218 300 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.218 300 G C 1.376 176.173 174.900 -0.172 0.000 1.154 300 G CA 1.041 46.096 45.100 -0.076 0.000 0.767 300 G HN 0.123 nan 8.290 nan 0.000 0.552 301 L N 0.620 121.618 121.223 -0.375 0.000 2.017 301 L HA -0.004 4.333 4.340 -0.004 0.000 0.208 301 L C 3.079 179.766 176.870 -0.305 0.000 1.073 301 L CA 1.172 55.778 54.840 -0.389 0.000 0.745 301 L CB -0.514 41.114 42.059 -0.718 0.000 0.894 301 L HN 0.107 nan 8.230 nan 0.000 0.432 302 V N -0.444 119.218 119.914 -0.420 0.000 2.287 302 V HA -0.344 3.774 4.120 -0.004 0.000 0.248 302 V C 2.534 178.550 176.094 -0.130 0.000 1.053 302 V CA 2.078 64.227 62.300 -0.252 0.000 1.027 302 V CB -0.672 31.043 31.823 -0.181 0.000 0.646 302 V HN 0.580 nan 8.190 nan 0.000 0.447 303 E N 0.045 120.169 120.200 -0.127 0.000 2.051 303 E HA -0.293 4.054 4.350 -0.004 0.000 0.192 303 E C 2.272 178.845 176.600 -0.047 0.000 0.991 303 E CA 1.646 57.987 56.400 -0.099 0.000 0.799 303 E CB -0.150 29.498 29.700 -0.086 0.000 0.748 303 E HN 0.699 nan 8.360 nan 0.000 0.449 304 E N -0.314 119.863 120.200 -0.039 0.000 2.065 304 E HA -0.261 4.086 4.350 -0.004 0.000 0.201 304 E C 2.118 178.733 176.600 0.024 0.000 1.016 304 E CA 1.933 58.330 56.400 -0.004 0.000 0.818 304 E CB -0.119 29.593 29.700 0.020 0.000 0.749 304 E HN 0.416 nan 8.360 nan 0.000 0.453 305 C N -0.315 119.017 119.300 0.053 0.000 2.446 305 C HA -0.071 4.387 4.460 -0.004 0.000 0.277 305 C C 2.677 177.783 174.990 0.195 0.000 1.275 305 C CA 0.323 59.412 59.018 0.118 0.000 1.727 305 C CB -0.736 27.093 27.740 0.148 0.000 2.010 305 C HN 0.331 nan 8.230 nan 0.000 0.486 306 V N 0.997 120.992 119.914 0.136 0.000 2.295 306 V HA -0.224 3.894 4.120 -0.004 0.000 0.246 306 V C 2.603 178.793 176.094 0.161 0.000 1.049 306 V CA 1.865 64.258 62.300 0.154 0.000 1.024 306 V CB -0.640 31.183 31.823 -0.000 0.000 0.648 306 V HN 0.505 nan 8.190 nan 0.000 0.447 307 R N 0.059 120.601 120.500 0.069 0.000 2.148 307 R HA -0.078 4.260 4.340 -0.004 0.000 0.227 307 R C 2.441 178.761 176.300 0.034 0.000 1.103 307 R CA 1.105 57.230 56.100 0.041 0.000 0.983 307 R CB -0.764 29.539 30.300 0.004 0.000 0.874 307 R HN 0.607 nan 8.270 nan 0.000 0.451 308 G N 0.251 109.057 108.800 0.009 0.000 2.469 308 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.220 308 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.220 308 G C 0.850 175.657 174.900 -0.156 0.000 1.136 308 G CA 0.834 45.867 45.100 -0.112 0.000 0.759 308 G HN 0.375 nan 8.290 nan 0.000 0.562 309 Y N 0.345 120.648 120.300 0.005 0.000 2.490 309 Y HA 0.363 4.911 4.550 -0.004 0.000 0.281 309 Y C 1.333 177.237 175.900 0.007 0.000 1.174 309 Y CA -0.750 57.356 58.100 0.011 0.000 1.295 309 Y CB 0.072 38.547 38.460 0.024 0.000 1.062 309 Y HN 0.029 nan 8.280 nan 0.000 0.522 310 I N 1.493 122.137 120.570 0.124 0.000 2.618 310 I HA 0.064 4.232 4.170 -0.004 0.000 0.284 310 I C 0.773 176.918 176.117 0.046 0.000 1.146 310 I CA 0.165 61.509 61.300 0.073 0.000 1.425 310 I CB 0.267 38.292 38.000 0.041 0.000 1.383 310 I HN 0.165 nan 8.210 nan 0.000 0.562 311 K N 0.000 120.426 120.400 0.043 0.000 2.780 311 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 311 K CA 0.000 56.305 56.287 0.030 0.000 0.838 311 K CB 0.000 32.520 32.500 0.033 0.000 1.064 311 K HN 0.000 nan 8.250 nan 0.000 0.543