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 1ewy_1_A DATA FIRST_RESID 1 DATA SEQUENCE TQAKAKHADV PVNLYRPNAP FIGKVISNEP LVKEGGIGIV QHIKFDLTGG DATA SEQUENCE NLKYIEGQSI GIIPPGVDKN GKPEKLRLYS IASTRHGDDV DDKTISLCVR DATA SEQUENCE QLEYKHPESG ETVYGVCSTY LTHIEPGSEV KITGPVGKEM LLPDDPEANV DATA SEQUENCE IMLATGTGIA PMRTYLWRMF KDAERAANPE YQFKGFSWLV FGVPTTPNIL DATA SEQUENCE YKEELEEIQQ KYPDNFRLTY AISREQKNPQ GGRMYIQDRV AEHADELWQL DATA SEQUENCE IKNQKTHTYI CGLRGMEEGI DAALSAAAAK EGVTWSDYQK DLKKAGRWHV DATA SEQUENCE ETY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.583 174.700 -0.195 0.000 1.109 1 T CA 0.000 62.035 62.100 -0.109 0.000 1.349 1 T CB 0.000 68.807 68.868 -0.102 0.000 0.612 2 Q N 0.387 119.981 119.800 -0.345 0.000 2.463 2 Q HA -0.400 3.937 4.340 -0.005 0.000 0.231 2 Q C 1.922 177.725 176.000 -0.328 0.000 1.097 2 Q CA 2.730 58.196 55.803 -0.562 0.000 0.992 2 Q CB -0.871 27.617 28.738 -0.417 0.000 0.999 2 Q HN 0.763 nan 8.270 nan 0.000 0.536 3 A N 0.114 122.820 122.820 -0.190 0.000 2.252 3 A HA 0.099 4.417 4.320 -0.005 0.000 0.207 3 A C 0.919 178.455 177.584 -0.080 0.000 1.194 3 A CA 1.050 53.021 52.037 -0.110 0.000 0.809 3 A CB -0.548 18.408 19.000 -0.074 0.000 0.814 3 A HN 0.389 nan 8.150 nan 0.000 0.482 4 K N 0.763 121.106 120.400 -0.094 0.000 2.083 4 K HA 0.581 4.898 4.320 -0.005 0.000 0.246 4 K C -0.079 176.505 176.600 -0.027 0.000 1.160 4 K CA 0.485 56.739 56.287 -0.054 0.000 1.060 4 K CB -0.955 31.512 32.500 -0.054 0.000 1.417 4 K HN 1.351 nan 8.250 nan 0.000 0.329 5 A N 2.158 124.971 122.820 -0.012 0.000 2.604 5 A HA 0.670 4.987 4.320 -0.005 0.000 0.285 5 A C -0.349 177.247 177.584 0.020 0.000 1.095 5 A CA -0.479 51.563 52.037 0.008 0.000 0.842 5 A CB 0.727 19.725 19.000 -0.003 0.000 1.385 5 A HN 0.475 nan 8.150 nan 0.000 0.404 6 K N 1.833 122.264 120.400 0.052 0.000 3.009 6 K HA 0.326 4.644 4.320 -0.005 0.000 0.228 6 K C -1.217 175.474 176.600 0.151 0.000 1.307 6 K CA -0.168 56.157 56.287 0.063 0.000 0.882 6 K CB 0.436 32.958 32.500 0.038 0.000 1.275 6 K HN 1.268 nan 8.250 nan 0.000 0.551 7 H N -0.522 118.544 119.070 -0.007 0.000 2.836 7 H HA 0.379 4.934 4.556 -0.002 0.000 0.271 7 H C -1.123 174.204 175.328 -0.003 0.000 1.207 7 H CA 0.188 56.234 56.048 -0.004 0.000 1.785 7 H CB 0.132 29.892 29.762 -0.003 0.000 2.000 7 H HN 0.597 nan 8.280 nan 0.000 0.490 8 A N 3.163 125.584 122.820 -0.665 0.000 6.325 8 A HA -0.107 4.210 4.320 -0.005 0.000 0.352 8 A C 0.516 177.959 177.584 -0.234 0.000 1.933 8 A CA 0.979 52.689 52.037 -0.545 0.000 0.613 8 A CB -1.614 16.960 19.000 -0.708 0.000 1.856 8 A HN 1.226 nan 8.150 nan 0.000 0.410 9 D N -1.969 118.333 120.400 -0.164 0.000 2.474 9 D HA 0.358 4.995 4.640 -0.005 0.000 0.213 9 D C -0.056 176.192 176.300 -0.086 0.000 1.120 9 D CA 0.761 54.699 54.000 -0.103 0.000 0.836 9 D CB 0.483 41.233 40.800 -0.083 0.000 1.019 9 D HN 0.682 nan 8.370 nan 0.000 0.507 10 V N 2.832 122.694 119.914 -0.086 0.000 2.353 10 V HA 0.326 4.443 4.120 -0.005 0.000 0.264 10 V C -2.078 173.997 176.094 -0.031 0.000 1.049 10 V CA -1.504 60.762 62.300 -0.056 0.000 0.896 10 V CB 0.950 32.750 31.823 -0.038 0.000 1.025 10 V HN 0.088 nan 8.190 nan 0.000 0.475 11 P HA 0.042 nan 4.420 nan 0.000 0.252 11 P C -0.664 176.655 177.300 0.032 0.000 1.183 11 P CA 0.511 63.617 63.100 0.009 0.000 0.973 11 P CB -0.081 31.629 31.700 0.017 0.000 0.990 12 V N 2.679 122.615 119.914 0.037 0.000 2.380 12 V HA 0.357 4.474 4.120 -0.005 0.000 0.286 12 V C 0.710 176.835 176.094 0.052 0.000 1.015 12 V CA -0.776 61.552 62.300 0.047 0.000 0.834 12 V CB 0.783 32.636 31.823 0.049 0.000 1.009 12 V HN 0.649 nan 8.190 nan 0.000 0.428 13 N N 2.189 120.923 118.700 0.055 0.000 2.862 13 N HA -0.138 4.600 4.740 -0.005 0.000 0.246 13 N C 0.327 175.869 175.510 0.053 0.000 1.111 13 N CA -0.077 53.006 53.050 0.056 0.000 0.688 13 N CB -0.313 38.200 38.487 0.042 0.000 1.018 13 N HN 0.590 nan 8.380 nan 0.000 0.556 14 L N 0.608 121.876 121.223 0.076 0.000 2.650 14 L HA 0.255 4.592 4.340 -0.005 0.000 0.235 14 L C -0.595 176.315 176.870 0.068 0.000 1.149 14 L CA 1.258 56.134 54.840 0.060 0.000 0.887 14 L CB -0.295 41.816 42.059 0.088 0.000 1.021 14 L HN 0.309 nan 8.230 nan 0.000 0.441 15 Y N -1.283 119.007 120.300 -0.017 0.000 2.519 15 Y HA 0.529 5.078 4.550 -0.003 0.000 0.336 15 Y C -0.000 175.903 175.900 0.006 0.000 1.089 15 Y CA -1.140 56.957 58.100 -0.006 0.000 1.025 15 Y CB 1.385 39.843 38.460 -0.003 0.000 1.318 15 Y HN -0.231 nan 8.280 nan 0.000 0.452 16 R N 2.818 123.390 120.500 0.119 0.000 2.854 16 R HA 0.378 4.715 4.340 -0.005 0.000 0.271 16 R C -2.287 174.066 176.300 0.089 0.000 0.994 16 R CA -2.225 53.919 56.100 0.074 0.000 0.945 16 R CB 1.525 31.834 30.300 0.016 0.000 1.194 16 R HN 0.314 nan 8.270 nan 0.000 0.476 17 P HA -0.145 nan 4.420 nan 0.000 0.217 17 P C 0.402 177.727 177.300 0.041 0.000 1.148 17 P CA 1.319 64.448 63.100 0.047 0.000 0.828 17 P CB 0.190 31.906 31.700 0.027 0.000 0.783 18 N N -0.727 117.990 118.700 0.029 0.000 2.571 18 N HA 0.058 4.795 4.740 -0.005 0.000 0.189 18 N C 0.541 176.064 175.510 0.022 0.000 1.154 18 N CA 0.706 53.766 53.050 0.017 0.000 0.907 18 N CB 0.124 38.612 38.487 0.002 0.000 0.977 18 N HN 0.091 nan 8.380 nan 0.000 0.449 19 A N 0.877 123.726 122.820 0.048 0.000 3.474 19 A HA 0.379 4.697 4.320 -0.005 0.000 0.251 19 A C -2.733 174.992 177.584 0.234 0.000 1.062 19 A CA -0.956 51.124 52.037 0.072 0.000 0.945 19 A CB 0.532 19.502 19.000 -0.050 0.000 1.296 19 A HN -0.111 nan 8.150 nan 0.000 0.592 20 P HA 0.158 nan 4.420 nan 0.000 0.270 20 P C -0.546 176.952 177.300 0.330 0.000 1.221 20 P CA 0.344 63.574 63.100 0.217 0.000 0.788 20 P CB 0.242 31.995 31.700 0.088 0.000 0.904 21 F N 2.226 122.165 119.950 -0.018 0.000 2.532 21 F HA 0.408 4.933 4.527 -0.004 0.000 0.365 21 F C -0.540 175.165 175.800 -0.159 0.000 1.112 21 F CA -1.164 56.716 58.000 -0.199 0.000 1.082 21 F CB -0.085 38.432 39.000 -0.806 0.000 1.319 21 F HN -0.008 nan 8.300 nan 0.000 0.457 22 I N 6.099 126.369 120.570 -0.500 0.000 2.553 22 I HA 0.169 4.337 4.170 -0.005 0.000 0.295 22 I C 1.462 177.170 176.117 -0.682 0.000 1.128 22 I CA 0.194 61.228 61.300 -0.443 0.000 2.128 22 I CB -1.138 36.738 38.000 -0.207 0.000 1.543 22 I HN 0.676 nan 8.210 nan 0.000 0.970 23 G N 2.867 111.053 108.800 -1.024 0.000 2.760 23 G HA2 0.033 3.990 3.960 -0.005 0.000 0.236 23 G HA3 0.033 3.990 3.960 -0.005 0.000 0.236 23 G C 0.002 174.786 174.900 -0.193 0.000 1.243 23 G CA -0.407 44.263 45.100 -0.717 0.000 0.850 23 G HN 0.453 nan 8.290 nan 0.000 0.595 24 K N -0.249 120.138 120.400 -0.022 0.000 2.375 24 K HA 0.488 4.805 4.320 -0.005 0.000 0.249 24 K C -0.832 175.803 176.600 0.058 0.000 0.942 24 K CA -0.734 55.575 56.287 0.037 0.000 0.806 24 K CB 2.319 34.808 32.500 -0.018 0.000 1.227 24 K HN 0.245 nan 8.250 nan 0.000 0.430 25 V N 5.257 125.133 119.914 -0.064 0.000 2.546 25 V HA 0.146 4.264 4.120 -0.005 0.000 0.284 25 V C 1.113 177.086 176.094 -0.201 0.000 1.050 25 V CA -0.003 62.114 62.300 -0.305 0.000 0.981 25 V CB 1.268 32.846 31.823 -0.408 0.000 0.990 25 V HN 0.762 nan 8.190 nan 0.000 0.474 26 I N 2.799 123.237 120.570 -0.219 0.000 2.681 26 I HA 0.077 4.244 4.170 -0.005 0.000 0.247 26 I C 1.093 177.132 176.117 -0.130 0.000 1.091 26 I CA 0.818 62.043 61.300 -0.125 0.000 1.442 26 I CB 0.278 38.235 38.000 -0.072 0.000 1.219 26 I HN 0.757 nan 8.210 nan 0.000 0.451 27 S N -0.617 114.985 115.700 -0.163 0.000 2.704 27 S HA 0.516 4.983 4.470 -0.005 0.000 0.296 27 S C -0.527 173.964 174.600 -0.182 0.000 1.138 27 S CA -0.676 57.450 58.200 -0.122 0.000 0.875 27 S CB 2.154 65.331 63.200 -0.038 0.000 1.151 27 S HN 0.210 nan 8.310 nan 0.000 0.500 28 N N 0.852 119.477 118.700 -0.125 0.000 3.111 28 N HA 0.101 4.839 4.740 -0.005 0.000 0.200 28 N C -1.747 173.710 175.510 -0.087 0.000 1.464 28 N CA 0.019 52.980 53.050 -0.148 0.000 0.758 28 N CB 0.923 39.288 38.487 -0.203 0.000 1.548 28 N HN 0.693 nan 8.380 nan 0.000 0.595 29 E N 1.129 121.315 120.200 -0.024 0.000 2.202 29 E HA 0.508 4.855 4.350 -0.005 0.000 0.272 29 E C -2.345 174.241 176.600 -0.024 0.000 0.951 29 E CA -1.703 54.687 56.400 -0.017 0.000 0.813 29 E CB 1.697 31.404 29.700 0.012 0.000 1.151 29 E HN 0.287 nan 8.360 nan 0.000 0.398 30 P HA 0.036 nan 4.420 nan 0.000 0.271 30 P C 0.341 177.599 177.300 -0.069 0.000 1.233 30 P CA 0.222 63.285 63.100 -0.062 0.000 0.795 30 P CB 0.631 32.294 31.700 -0.061 0.000 0.936 31 L N -0.804 120.364 121.223 -0.092 0.000 3.154 31 L HA 0.167 4.504 4.340 -0.005 0.000 0.280 31 L C -0.116 176.683 176.870 -0.117 0.000 1.134 31 L CA 0.132 54.884 54.840 -0.146 0.000 1.037 31 L CB 0.616 42.534 42.059 -0.235 0.000 1.571 31 L HN 0.040 nan 8.230 nan 0.000 0.576 32 V N 1.964 121.827 119.914 -0.084 0.000 2.364 32 V HA 0.202 4.320 4.120 -0.005 0.000 0.272 32 V C -0.012 176.049 176.094 -0.055 0.000 1.036 32 V CA -0.531 61.728 62.300 -0.067 0.000 0.880 32 V CB 1.175 32.967 31.823 -0.052 0.000 0.991 32 V HN 0.160 nan 8.190 nan 0.000 0.460 33 K N 3.310 123.679 120.400 -0.051 0.000 2.117 33 K HA 0.303 4.620 4.320 -0.005 0.000 0.240 33 K C 0.540 177.121 176.600 -0.033 0.000 1.031 33 K CA -0.616 55.648 56.287 -0.039 0.000 0.909 33 K CB 0.643 33.123 32.500 -0.034 0.000 1.097 33 K HN 0.812 nan 8.250 nan 0.000 0.492 34 E N 0.526 120.711 120.200 -0.026 0.000 2.502 34 E HA -0.103 4.244 4.350 -0.005 0.000 0.261 34 E C 0.438 177.025 176.600 -0.022 0.000 0.974 34 E CA 0.930 57.317 56.400 -0.021 0.000 0.936 34 E CB 0.048 29.738 29.700 -0.016 0.000 0.926 34 E HN 0.747 nan 8.360 nan 0.000 0.459 35 G N 2.617 111.406 108.800 -0.019 0.000 2.258 35 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.233 35 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.233 35 G C 0.561 175.445 174.900 -0.025 0.000 1.006 35 G CA 0.036 45.123 45.100 -0.020 0.000 0.620 35 G HN 0.976 nan 8.290 nan 0.000 0.511 36 G N -0.302 108.480 108.800 -0.030 0.000 2.634 36 G HA2 0.522 4.479 3.960 -0.005 0.000 0.255 36 G HA3 0.522 4.479 3.960 -0.005 0.000 0.255 36 G C -0.057 174.830 174.900 -0.022 0.000 1.205 36 G CA -0.320 44.758 45.100 -0.036 0.000 0.884 36 G HN 0.720 nan 8.290 nan 0.000 0.549 37 I N 1.481 122.039 120.570 -0.021 0.000 2.328 37 I HA 0.535 4.702 4.170 -0.005 0.000 0.287 37 I C 0.790 176.912 176.117 0.008 0.000 1.012 37 I CA 0.477 61.775 61.300 -0.003 0.000 1.195 37 I CB 0.789 38.788 38.000 -0.000 0.000 1.350 37 I HN 1.025 nan 8.210 nan 0.000 0.464 38 G N 6.003 114.814 108.800 0.018 0.000 2.685 38 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.387 38 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.387 38 G C -0.920 173.992 174.900 0.020 0.000 1.324 38 G CA -0.943 44.177 45.100 0.034 0.000 0.878 38 G HN 0.502 nan 8.290 nan 0.000 0.527 39 I N 0.397 120.985 120.570 0.031 0.000 2.382 39 I HA 0.527 4.694 4.170 -0.005 0.000 0.286 39 I C -0.129 175.991 176.117 0.004 0.000 1.002 39 I CA -0.887 60.414 61.300 0.002 0.000 1.135 39 I CB 1.772 39.767 38.000 -0.009 0.000 1.288 39 I HN 0.429 nan 8.210 nan 0.000 0.448 40 V N 6.480 126.382 119.914 -0.019 0.000 2.525 40 V HA 0.462 4.579 4.120 -0.005 0.000 0.299 40 V C -0.574 175.491 176.094 -0.049 0.000 1.034 40 V CA -0.650 61.640 62.300 -0.016 0.000 0.863 40 V CB 1.855 33.678 31.823 -0.000 0.000 0.999 40 V HN 0.611 nan 8.190 nan 0.000 0.423 41 Q N 1.807 121.578 119.800 -0.048 0.000 2.372 41 Q HA 0.455 4.792 4.340 -0.005 0.000 0.273 41 Q C -1.298 174.688 176.000 -0.024 0.000 1.078 41 Q CA -0.945 54.823 55.803 -0.058 0.000 0.806 41 Q CB 3.213 31.890 28.738 -0.101 0.000 1.332 41 Q HN 0.857 nan 8.270 nan 0.000 0.435 42 H N 2.305 121.317 119.070 -0.096 0.000 2.742 42 H HA 0.402 4.955 4.556 -0.004 0.000 0.302 42 H C -0.805 174.461 175.328 -0.104 0.000 1.069 42 H CA 0.133 56.148 56.048 -0.056 0.000 1.446 42 H CB 0.251 30.013 29.762 -0.000 0.000 1.462 42 H HN 0.404 nan 8.280 nan 0.000 0.499 43 I N 5.265 125.537 120.570 -0.496 0.000 2.466 43 I HA 0.299 4.466 4.170 -0.005 0.000 0.289 43 I C -0.515 175.260 176.117 -0.569 0.000 1.026 43 I CA -0.952 60.058 61.300 -0.484 0.000 1.078 43 I CB 1.786 39.538 38.000 -0.413 0.000 1.249 43 I HN 0.444 nan 8.210 nan 0.000 0.429 44 K N 6.765 126.826 120.400 -0.566 0.000 2.463 44 K HA 0.542 4.859 4.320 -0.005 0.000 0.255 44 K C -1.855 174.485 176.600 -0.434 0.000 0.942 44 K CA -0.436 55.635 56.287 -0.360 0.000 0.814 44 K CB 1.470 33.875 32.500 -0.158 0.000 1.122 44 K HN 0.370 nan 8.250 nan 0.000 0.425 45 F N 1.669 121.550 119.950 -0.115 0.000 2.422 45 F HA 0.260 4.785 4.527 -0.004 0.000 0.333 45 F C 0.905 176.680 175.800 -0.042 0.000 1.095 45 F CA -0.594 57.350 58.000 -0.093 0.000 1.038 45 F CB 1.104 40.035 39.000 -0.115 0.000 1.156 45 F HN 0.411 nan 8.300 nan 0.000 0.483 46 D N 1.734 122.214 120.400 0.134 0.000 2.302 46 D HA 0.152 4.789 4.640 -0.005 0.000 0.248 46 D C 0.297 176.699 176.300 0.171 0.000 1.094 46 D CA 0.012 54.083 54.000 0.118 0.000 0.897 46 D CB 1.704 42.546 40.800 0.070 0.000 1.200 46 D HN 0.454 nan 8.370 nan 0.000 0.429 47 L N 2.162 123.504 121.223 0.198 0.000 2.556 47 L HA 0.056 4.393 4.340 -0.005 0.000 0.226 47 L C 0.735 177.812 176.870 0.345 0.000 1.089 47 L CA 0.327 55.353 54.840 0.309 0.000 0.864 47 L CB -0.104 42.054 42.059 0.165 0.000 1.067 47 L HN 0.436 nan 8.230 nan 0.000 0.477 48 T N -1.123 113.554 114.554 0.205 0.000 2.905 48 T HA 0.383 4.730 4.350 -0.005 0.000 0.299 48 T C 1.182 176.020 174.700 0.231 0.000 1.024 48 T CA 0.306 62.504 62.100 0.164 0.000 1.151 48 T CB 0.481 69.411 68.868 0.103 0.000 0.987 48 T HN 0.508 nan 8.240 nan 0.000 0.535 49 G N 1.085 110.017 108.800 0.220 0.000 2.211 49 G HA2 0.251 4.209 3.960 -0.005 0.000 0.201 49 G HA3 0.251 4.209 3.960 -0.005 0.000 0.201 49 G C 0.216 175.346 174.900 0.384 0.000 0.997 49 G CA -0.229 45.044 45.100 0.288 0.000 0.652 49 G HN 1.473 nan 8.290 nan 0.000 0.500 50 G N -0.380 108.502 108.800 0.138 0.000 2.663 50 G HA2 0.586 4.543 3.960 -0.005 0.000 0.299 50 G HA3 0.586 4.543 3.960 -0.005 0.000 0.299 50 G C -0.273 174.451 174.900 -0.293 0.000 1.372 50 G CA 0.403 45.319 45.100 -0.308 0.000 0.781 50 G HN 0.846 nan 8.290 nan 0.000 0.491 51 N N 0.216 118.762 118.700 -0.257 0.000 2.328 51 N HA 0.119 4.856 4.740 -0.005 0.000 0.247 51 N C 0.321 175.744 175.510 -0.144 0.000 1.165 51 N CA -0.558 52.423 53.050 -0.115 0.000 0.873 51 N CB 0.560 39.046 38.487 -0.001 0.000 1.125 51 N HN 0.367 nan 8.380 nan 0.000 0.513 52 L N 0.754 121.752 121.223 -0.375 0.000 2.660 52 L HA 0.059 4.396 4.340 -0.005 0.000 0.272 52 L C 0.190 177.053 176.870 -0.012 0.000 1.194 52 L CA 0.876 55.545 54.840 -0.284 0.000 0.945 52 L CB 0.267 42.053 42.059 -0.455 0.000 1.212 52 L HN 0.289 nan 8.230 nan 0.000 0.490 53 K N 4.367 124.808 120.400 0.067 0.000 2.258 53 K HA 0.637 4.954 4.320 -0.005 0.000 0.236 53 K C -1.390 175.393 176.600 0.305 0.000 1.008 53 K CA -0.476 55.898 56.287 0.145 0.000 0.869 53 K CB 2.005 34.528 32.500 0.037 0.000 1.171 53 K HN 0.506 nan 8.250 nan 0.000 0.447 54 Y N -0.968 119.284 120.300 -0.080 0.000 2.932 54 Y HA 0.344 4.891 4.550 -0.005 0.000 0.384 54 Y C -1.415 174.417 175.900 -0.114 0.000 1.193 54 Y CA -1.472 56.578 58.100 -0.083 0.000 1.161 54 Y CB 0.116 38.530 38.460 -0.076 0.000 1.500 54 Y HN 0.522 nan 8.280 nan 0.000 0.463 55 I N -1.669 118.814 120.570 -0.146 0.000 3.722 55 I HA 0.805 4.972 4.170 -0.005 0.000 0.285 55 I C -1.184 174.858 176.117 -0.125 0.000 1.140 55 I CA -1.543 59.591 61.300 -0.276 0.000 1.178 55 I CB 2.003 39.873 38.000 -0.216 0.000 1.359 55 I HN 0.541 nan 8.210 nan 0.000 0.456 56 E N 0.773 120.882 120.200 -0.151 0.000 2.089 56 E HA 0.559 4.906 4.350 -0.005 0.000 0.284 56 E C 0.274 176.832 176.600 -0.070 0.000 1.023 56 E CA 0.578 56.899 56.400 -0.132 0.000 0.819 56 E CB 1.098 30.714 29.700 -0.141 0.000 1.076 56 E HN 0.964 nan 8.360 nan 0.000 0.396 57 G N 2.754 111.477 108.800 -0.127 0.000 2.296 57 G HA2 -0.212 3.746 3.960 -0.005 0.000 0.188 57 G HA3 -0.212 3.746 3.960 -0.005 0.000 0.188 57 G C 0.100 174.995 174.900 -0.008 0.000 1.000 57 G CA -0.599 44.461 45.100 -0.067 0.000 0.672 57 G HN 0.414 nan 8.290 nan 0.000 0.483 58 Q N 0.950 120.753 119.800 0.004 0.000 2.396 58 Q HA 0.569 4.906 4.340 -0.005 0.000 0.221 58 Q C 0.317 176.324 176.000 0.011 0.000 1.025 58 Q CA 0.381 56.201 55.803 0.028 0.000 0.946 58 Q CB 1.273 30.044 28.738 0.055 0.000 1.224 58 Q HN 0.713 nan 8.270 nan 0.000 0.539 59 S N 0.200 115.907 115.700 0.012 0.000 2.549 59 S HA 0.643 5.110 4.470 -0.005 0.000 0.297 59 S C -0.342 174.246 174.600 -0.020 0.000 1.115 59 S CA -0.856 57.340 58.200 -0.005 0.000 1.059 59 S CB 1.062 64.258 63.200 -0.006 0.000 1.046 59 S HN 0.523 nan 8.310 nan 0.000 0.506 60 I N 2.122 122.673 120.570 -0.031 0.000 2.436 60 I HA 0.409 4.576 4.170 -0.005 0.000 0.289 60 I C 0.739 176.850 176.117 -0.009 0.000 1.010 60 I CA -0.495 60.770 61.300 -0.059 0.000 1.098 60 I CB 1.535 39.445 38.000 -0.149 0.000 1.266 60 I HN 1.006 nan 8.210 nan 0.000 0.434 61 G N 7.304 116.094 108.800 -0.015 0.000 2.390 61 G HA2 0.485 4.443 3.960 -0.005 0.000 0.270 61 G HA3 0.485 4.443 3.960 -0.005 0.000 0.270 61 G C -0.518 174.383 174.900 0.002 0.000 1.211 61 G CA -0.286 44.823 45.100 0.015 0.000 0.842 61 G HN 0.342 nan 8.290 nan 0.000 0.519 62 I N 2.245 122.863 120.570 0.081 0.000 2.433 62 I HA 0.372 4.539 4.170 -0.005 0.000 0.292 62 I C -0.150 176.005 176.117 0.065 0.000 1.001 62 I CA -1.403 59.914 61.300 0.028 0.000 1.119 62 I CB 1.656 39.671 38.000 0.025 0.000 1.289 62 I HN 0.272 nan 8.210 nan 0.000 0.438 63 I N 8.544 129.122 120.570 0.013 0.000 2.321 63 I HA 0.302 4.470 4.170 -0.005 0.000 0.291 63 I C -1.976 174.120 176.117 -0.036 0.000 0.998 63 I CA -1.558 59.743 61.300 0.001 0.000 1.227 63 I CB 1.417 39.408 38.000 -0.015 0.000 1.368 63 I HN 0.336 nan 8.210 nan 0.000 0.466 64 P HA 0.249 nan 4.420 nan 0.000 0.274 64 P C -2.673 174.486 177.300 -0.235 0.000 1.231 64 P CA -1.602 61.375 63.100 -0.204 0.000 0.790 64 P CB -0.003 31.632 31.700 -0.108 0.000 0.951 65 P HA 0.390 nan 4.420 nan 0.000 0.279 65 P C -0.134 177.063 177.300 -0.173 0.000 1.239 65 P CA 0.290 63.242 63.100 -0.246 0.000 0.789 65 P CB 0.665 32.189 31.700 -0.295 0.000 0.933 66 G N 0.401 109.137 108.800 -0.106 0.000 2.312 66 G HA2 0.231 4.189 3.960 -0.005 0.000 0.322 66 G HA3 0.231 4.189 3.960 -0.005 0.000 0.322 66 G C -0.255 174.617 174.900 -0.048 0.000 1.645 66 G CA -0.347 44.710 45.100 -0.072 0.000 0.919 66 G HN 0.353 nan 8.290 nan 0.000 0.699 67 V N -2.013 117.880 119.914 -0.035 0.000 3.451 67 V HA 0.468 4.585 4.120 -0.005 0.000 0.288 67 V C 0.293 176.377 176.094 -0.017 0.000 1.502 67 V CA 0.886 63.171 62.300 -0.024 0.000 1.026 67 V CB 1.194 33.004 31.823 -0.022 0.000 0.840 67 V HN 0.651 nan 8.190 nan 0.000 0.437 68 D N 0.794 121.183 120.400 -0.018 0.000 2.420 68 D HA 0.504 5.142 4.640 -0.005 0.000 0.255 68 D C 0.342 176.636 176.300 -0.010 0.000 1.185 68 D CA -0.096 53.897 54.000 -0.012 0.000 0.904 68 D CB 1.054 41.846 40.800 -0.013 0.000 1.102 68 D HN 0.125 nan 8.370 nan 0.000 0.534 69 K N 2.140 122.537 120.400 -0.005 0.000 2.532 69 K HA 0.033 4.351 4.320 -0.005 0.000 0.169 69 K C -0.184 176.421 176.600 0.008 0.000 1.870 69 K CA 0.094 56.382 56.287 0.002 0.000 1.217 69 K CB 0.411 32.913 32.500 0.003 0.000 1.863 69 K HN 0.381 nan 8.250 nan 0.000 0.566 70 N N -0.435 118.270 118.700 0.007 0.000 2.307 70 N HA 0.146 4.883 4.740 -0.005 0.000 0.248 70 N C 0.868 176.382 175.510 0.006 0.000 1.322 70 N CA 0.603 53.659 53.050 0.010 0.000 0.861 70 N CB 1.298 39.794 38.487 0.016 0.000 1.303 70 N HN 0.283 nan 8.380 nan 0.000 0.498 71 G N 1.123 109.925 108.800 0.002 0.000 2.498 71 G HA2 -0.346 3.612 3.960 -0.005 0.000 0.229 71 G HA3 -0.346 3.612 3.960 -0.005 0.000 0.229 71 G C -0.088 174.811 174.900 -0.001 0.000 1.156 71 G CA 0.517 45.617 45.100 0.000 0.000 0.680 71 G HN 0.488 nan 8.290 nan 0.000 0.512 72 K N 1.608 122.008 120.400 -0.000 0.000 2.106 72 K HA 0.589 4.906 4.320 -0.005 0.000 0.246 72 K C -2.527 174.070 176.600 -0.005 0.000 0.987 72 K CA -1.924 54.362 56.287 -0.002 0.000 0.904 72 K CB 0.754 33.255 32.500 0.001 0.000 1.071 72 K HN 0.063 nan 8.250 nan 0.000 0.453 73 P HA -0.079 nan 4.420 nan 0.000 0.264 73 P C -0.555 176.739 177.300 -0.010 0.000 1.183 73 P CA 0.267 63.361 63.100 -0.010 0.000 0.763 73 P CB 0.371 32.066 31.700 -0.009 0.000 0.807 74 E N 2.509 122.699 120.200 -0.016 0.000 2.485 74 E HA -0.041 4.306 4.350 -0.005 0.000 0.266 74 E C 0.159 176.755 176.600 -0.007 0.000 1.137 74 E CA 0.667 57.059 56.400 -0.014 0.000 1.010 74 E CB 0.345 30.027 29.700 -0.030 0.000 0.986 74 E HN 0.408 nan 8.360 nan 0.000 0.460 75 K N 0.351 120.751 120.400 0.001 0.000 2.350 75 K HA 0.366 4.684 4.320 -0.005 0.000 0.241 75 K C -0.306 176.298 176.600 0.007 0.000 0.994 75 K CA -1.227 55.062 56.287 0.003 0.000 0.839 75 K CB 1.221 33.724 32.500 0.004 0.000 1.244 75 K HN 0.132 nan 8.250 nan 0.000 0.443 76 L N 1.755 122.980 121.223 0.004 0.000 2.490 76 L HA 0.059 4.396 4.340 -0.005 0.000 0.274 76 L C -0.554 176.311 176.870 -0.009 0.000 1.201 76 L CA 0.829 55.671 54.840 0.004 0.000 0.869 76 L CB 0.039 42.096 42.059 -0.003 0.000 1.123 76 L HN 0.428 nan 8.230 nan 0.000 0.484 77 R N 3.765 124.268 120.500 0.005 0.000 2.439 77 R HA 0.546 4.883 4.340 -0.005 0.000 0.310 77 R C -1.193 174.973 176.300 -0.223 0.000 0.955 77 R CA -0.561 55.482 56.100 -0.095 0.000 0.853 77 R CB 1.345 31.637 30.300 -0.014 0.000 1.171 77 R HN 0.463 nan 8.270 nan 0.000 0.449 78 L N 3.549 124.546 121.223 -0.377 0.000 2.350 78 L HA 0.438 4.775 4.340 -0.005 0.000 0.275 78 L C -1.044 175.429 176.870 -0.661 0.000 1.099 78 L CA 0.215 54.861 54.840 -0.323 0.000 0.808 78 L CB 0.421 42.357 42.059 -0.204 0.000 1.149 78 L HN 0.536 nan 8.230 nan 0.000 0.442 79 Y N 0.387 120.611 120.300 -0.127 0.000 2.553 79 Y HA 0.458 5.005 4.550 -0.005 0.000 0.347 79 Y C 0.003 175.835 175.900 -0.114 0.000 1.019 79 Y CA -0.994 57.018 58.100 -0.146 0.000 1.032 79 Y CB 1.889 40.282 38.460 -0.113 0.000 1.284 79 Y HN 0.415 nan 8.280 nan 0.000 0.466 80 S N 2.543 118.278 115.700 0.059 0.000 2.499 80 S HA 0.449 4.916 4.470 -0.005 0.000 0.279 80 S C -0.207 174.383 174.600 -0.017 0.000 1.219 80 S CA -0.750 57.457 58.200 0.011 0.000 1.062 80 S CB 0.116 63.328 63.200 0.021 0.000 0.978 80 S HN 0.424 nan 8.310 nan 0.000 0.489 81 I N 2.451 122.991 120.570 -0.051 0.000 2.845 81 I HA -0.048 4.119 4.170 -0.005 0.000 0.290 81 I C 1.250 177.300 176.117 -0.112 0.000 1.202 81 I CA -0.071 61.184 61.300 -0.076 0.000 1.406 81 I CB 0.109 38.094 38.000 -0.026 0.000 1.383 81 I HN 0.811 nan 8.210 nan 0.000 0.549 82 A N 5.183 127.935 122.820 -0.112 0.000 2.278 82 A HA 0.207 4.524 4.320 -0.005 0.000 0.212 82 A C 0.745 178.168 177.584 -0.269 0.000 1.213 82 A CA 0.209 52.139 52.037 -0.179 0.000 0.840 82 A CB -0.306 18.649 19.000 -0.075 0.000 0.866 82 A HN 0.742 nan 8.150 nan 0.000 0.489 83 S N -1.187 114.422 115.700 -0.152 0.000 2.595 83 S HA 0.583 5.050 4.470 -0.005 0.000 0.281 83 S C 0.044 174.633 174.600 -0.018 0.000 1.117 83 S CA -0.027 58.113 58.200 -0.100 0.000 0.873 83 S CB 0.852 64.076 63.200 0.040 0.000 1.108 83 S HN 0.619 nan 8.310 nan 0.000 0.477 84 T N -0.762 113.780 114.554 -0.020 0.000 2.663 84 T HA 0.119 4.466 4.350 -0.005 0.000 0.325 84 T C 1.565 176.150 174.700 -0.193 0.000 1.059 84 T CA 0.059 62.114 62.100 -0.075 0.000 1.039 84 T CB 0.094 68.963 68.868 0.001 0.000 0.996 84 T HN 0.957 nan 8.240 nan 0.000 0.539 85 R N 0.521 120.709 120.500 -0.521 0.000 2.120 85 R HA -0.168 4.170 4.340 -0.005 0.000 0.234 85 R C 1.747 177.537 176.300 -0.849 0.000 1.123 85 R CA 1.734 57.183 56.100 -1.085 0.000 0.975 85 R CB -0.947 28.829 30.300 -0.873 0.000 0.866 85 R HN 0.798 nan 8.270 nan 0.000 0.446 86 H N 0.733 119.646 119.070 -0.262 0.000 2.545 86 H HA 0.134 4.688 4.556 -0.004 0.000 0.282 86 H C 1.210 176.554 175.328 0.027 0.000 1.020 86 H CA 1.175 57.161 56.048 -0.102 0.000 1.243 86 H CB -0.140 29.591 29.762 -0.050 0.000 1.377 86 H HN 0.594 nan 8.280 nan 0.000 0.581 87 G N 0.694 109.612 108.800 0.198 0.000 2.685 87 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.387 87 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.387 87 G C -0.007 175.012 174.900 0.198 0.000 1.324 87 G CA -0.008 45.253 45.100 0.269 0.000 0.878 87 G HN 0.280 nan 8.290 nan 0.000 0.527 88 D N -0.605 119.899 120.400 0.174 0.000 2.355 88 D HA 0.122 4.759 4.640 -0.005 0.000 0.218 88 D C 1.266 177.667 176.300 0.168 0.000 1.004 88 D CA 0.840 54.947 54.000 0.177 0.000 0.880 88 D CB 0.194 41.107 40.800 0.189 0.000 0.911 88 D HN 0.330 nan 8.370 nan 0.000 0.528 89 D N -0.489 119.994 120.400 0.138 0.000 2.462 89 D HA 0.046 4.683 4.640 -0.005 0.000 0.221 89 D C 0.232 176.581 176.300 0.081 0.000 1.173 89 D CA -0.095 53.967 54.000 0.102 0.000 0.831 89 D CB 1.075 41.925 40.800 0.084 0.000 1.001 89 D HN -0.159 nan 8.370 nan 0.000 0.499 90 V N 1.355 121.328 119.914 0.099 0.000 5.325 90 V HA -0.285 3.832 4.120 -0.005 0.000 0.291 90 V C 0.387 176.479 176.094 -0.004 0.000 0.541 90 V CA 1.332 63.656 62.300 0.040 0.000 0.687 90 V CB -1.300 30.520 31.823 -0.005 0.000 0.491 90 V HN 0.238 nan 8.190 nan 0.000 1.145 91 D N -0.346 120.092 120.400 0.064 0.000 3.208 91 D HA 0.326 4.964 4.640 -0.005 0.000 0.193 91 D C 0.902 177.274 176.300 0.120 0.000 1.283 91 D CA 0.311 54.342 54.000 0.053 0.000 1.473 91 D CB 0.318 41.151 40.800 0.056 0.000 1.040 91 D HN 0.364 nan 8.370 nan 0.000 0.173 92 D N -1.034 119.438 120.400 0.120 0.000 3.007 92 D HA -0.012 4.625 4.640 -0.005 0.000 0.345 92 D C 0.297 176.671 176.300 0.124 0.000 1.445 92 D CA 0.092 54.165 54.000 0.122 0.000 0.940 92 D CB 1.373 42.230 40.800 0.094 0.000 1.707 92 D HN 0.074 nan 8.370 nan 0.000 0.377 93 K N 0.965 121.441 120.400 0.127 0.000 2.402 93 K HA 0.112 4.429 4.320 -0.005 0.000 0.204 93 K C 0.071 176.752 176.600 0.136 0.000 1.056 93 K CA 0.408 56.766 56.287 0.117 0.000 1.069 93 K CB 0.997 33.551 32.500 0.090 0.000 0.888 93 K HN 0.044 nan 8.250 nan 0.000 0.546 94 T N -0.691 113.959 114.554 0.159 0.000 2.858 94 T HA 0.646 4.993 4.350 -0.005 0.000 0.285 94 T C -0.434 174.366 174.700 0.167 0.000 1.052 94 T CA -0.808 61.380 62.100 0.146 0.000 1.009 94 T CB 2.187 71.128 68.868 0.122 0.000 1.241 94 T HN 0.164 nan 8.240 nan 0.000 0.542 95 I N -0.408 120.228 120.570 0.110 0.000 2.746 95 I HA 0.470 4.637 4.170 -0.005 0.000 0.290 95 I C -1.832 174.307 176.117 0.036 0.000 1.600 95 I CA -0.377 60.949 61.300 0.043 0.000 1.019 95 I CB 1.890 39.746 38.000 -0.239 0.000 1.426 95 I HN 0.740 nan 8.210 nan 0.000 0.460 96 S N 6.483 122.175 115.700 -0.013 0.000 2.537 96 S HA 0.728 5.195 4.470 -0.005 0.000 0.301 96 S C -0.967 173.552 174.600 -0.135 0.000 1.092 96 S CA -0.664 57.461 58.200 -0.125 0.000 1.048 96 S CB 1.896 65.043 63.200 -0.088 0.000 1.053 96 S HN 0.421 nan 8.310 nan 0.000 0.501 97 L N 1.274 122.369 121.223 -0.214 0.000 2.341 97 L HA 0.569 4.907 4.340 -0.005 0.000 0.267 97 L C -0.998 175.804 176.870 -0.113 0.000 1.009 97 L CA -0.575 54.194 54.840 -0.119 0.000 0.819 97 L CB 1.947 43.971 42.059 -0.058 0.000 1.323 97 L HN 0.726 nan 8.230 nan 0.000 0.425 98 C N 3.787 123.084 119.300 -0.005 0.000 2.294 98 C HA 0.642 5.099 4.460 -0.005 0.000 0.319 98 C C -0.313 174.716 174.990 0.065 0.000 1.164 98 C CA -0.338 58.725 59.018 0.075 0.000 1.497 98 C CB 0.037 27.883 27.740 0.176 0.000 2.061 98 C HN 0.454 nan 8.230 nan 0.000 0.438 99 V N 7.067 126.984 119.914 0.005 0.000 2.444 99 V HA 0.557 4.675 4.120 -0.005 0.000 0.294 99 V C 0.108 176.236 176.094 0.055 0.000 1.022 99 V CA -0.597 61.712 62.300 0.014 0.000 0.850 99 V CB 1.501 33.232 31.823 -0.153 0.000 0.992 99 V HN 0.802 nan 8.190 nan 0.000 0.426 100 R N 3.697 124.271 120.500 0.123 0.000 2.428 100 R HA 0.380 4.717 4.340 -0.005 0.000 0.294 100 R C -0.289 176.092 176.300 0.134 0.000 1.000 100 R CA -0.632 55.537 56.100 0.115 0.000 0.960 100 R CB 1.181 31.565 30.300 0.139 0.000 1.076 100 R HN 0.720 nan 8.270 nan 0.000 0.475 101 Q N 3.465 123.338 119.800 0.121 0.000 2.281 101 Q HA 0.052 4.389 4.340 -0.005 0.000 0.267 101 Q C -0.759 175.351 176.000 0.183 0.000 1.053 101 Q CA -0.222 55.679 55.803 0.164 0.000 0.905 101 Q CB 0.890 29.732 28.738 0.173 0.000 1.195 101 Q HN 0.404 nan 8.270 nan 0.000 0.398 102 L N 5.262 126.607 121.223 0.203 0.000 2.278 102 L HA 0.171 4.508 4.340 -0.005 0.000 0.287 102 L C -0.593 176.378 176.870 0.168 0.000 1.072 102 L CA 0.320 55.282 54.840 0.203 0.000 0.819 102 L CB 0.543 42.736 42.059 0.223 0.000 1.176 102 L HN 0.563 nan 8.230 nan 0.000 0.435 103 E N 4.549 124.820 120.200 0.119 0.000 2.314 103 E HA 0.679 5.027 4.350 -0.005 0.000 0.272 103 E C -1.738 174.876 176.600 0.023 0.000 0.884 103 E CA -0.771 55.570 56.400 -0.099 0.000 0.753 103 E CB 1.561 31.170 29.700 -0.152 0.000 1.213 103 E HN 0.457 nan 8.360 nan 0.000 0.432 104 Y N -0.499 119.721 120.300 -0.134 0.000 2.552 104 Y HA 0.428 4.975 4.550 -0.005 0.000 0.337 104 Y C -1.028 174.821 175.900 -0.085 0.000 1.094 104 Y CA -1.607 56.445 58.100 -0.081 0.000 1.028 104 Y CB 1.095 39.527 38.460 -0.047 0.000 1.321 104 Y HN 0.623 nan 8.280 nan 0.000 0.456 105 K N 2.818 123.272 120.400 0.090 0.000 2.412 105 K HA 0.100 4.418 4.320 -0.005 0.000 0.281 105 K C -0.253 176.456 176.600 0.180 0.000 1.027 105 K CA -0.389 55.939 56.287 0.067 0.000 0.989 105 K CB 0.727 33.262 32.500 0.059 0.000 0.935 105 K HN 0.964 nan 8.250 nan 0.000 0.475 106 H N 3.800 122.899 119.070 0.048 0.000 3.064 106 H HA -0.024 4.529 4.556 -0.005 0.000 0.329 106 H C -1.652 173.734 175.328 0.096 0.000 1.020 106 H CA -0.902 55.205 56.048 0.099 0.000 1.402 106 H CB 1.044 30.825 29.762 0.032 0.000 1.379 106 H HN 0.499 nan 8.280 nan 0.000 0.594 107 P HA -0.145 nan 4.420 nan 0.000 0.218 107 P C 0.895 178.160 177.300 -0.058 0.000 1.146 107 P CA 1.609 64.585 63.100 -0.206 0.000 0.813 107 P CB 0.339 31.860 31.700 -0.298 0.000 0.778 108 E N -1.300 118.965 120.200 0.107 0.000 2.290 108 E HA -0.008 4.339 4.350 -0.005 0.000 0.195 108 E C 1.669 178.428 176.600 0.266 0.000 0.938 108 E CA 0.621 57.176 56.400 0.259 0.000 1.018 108 E CB -0.153 29.747 29.700 0.333 0.000 1.042 108 E HN 0.067 nan 8.360 nan 0.000 0.483 109 S N -0.995 114.933 115.700 0.381 0.000 2.575 109 S HA 0.274 4.742 4.470 -0.005 0.000 0.215 109 S C 1.607 176.264 174.600 0.095 0.000 0.966 109 S CA 0.402 58.660 58.200 0.097 0.000 0.911 109 S CB 0.717 63.861 63.200 -0.094 0.000 0.780 109 S HN 0.583 nan 8.310 nan 0.000 0.514 110 G N 0.537 109.441 108.800 0.173 0.000 2.212 110 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.266 110 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.266 110 G C 0.173 175.118 174.900 0.074 0.000 0.978 110 G CA 0.472 45.637 45.100 0.107 0.000 0.632 110 G HN 1.198 nan 8.290 nan 0.000 0.537 111 E N 0.604 120.841 120.200 0.061 0.000 2.465 111 E HA 0.565 4.912 4.350 -0.005 0.000 0.260 111 E C 0.762 177.328 176.600 -0.057 0.000 0.980 111 E CA 1.077 57.473 56.400 -0.007 0.000 0.927 111 E CB -0.859 28.814 29.700 -0.045 0.000 0.934 111 E HN 1.971 nan 8.360 nan 0.000 0.459 112 T N 1.202 115.681 114.554 -0.124 0.000 2.902 112 T HA 0.464 4.811 4.350 -0.005 0.000 0.301 112 T C 0.319 174.714 174.700 -0.509 0.000 1.012 112 T CA 0.220 62.140 62.100 -0.301 0.000 1.151 112 T CB -0.025 68.670 68.868 -0.289 0.000 0.946 112 T HN 0.686 nan 8.240 nan 0.000 0.542 113 V N 3.042 122.508 119.914 -0.748 0.000 2.715 113 V HA 0.580 4.698 4.120 -0.005 0.000 0.310 113 V C -1.164 174.419 176.094 -0.852 0.000 1.054 113 V CA -0.976 60.875 62.300 -0.749 0.000 0.928 113 V CB 1.547 32.902 31.823 -0.781 0.000 1.007 113 V HN 0.807 nan 8.190 nan 0.000 0.437 114 Y N 1.045 121.233 120.300 -0.186 0.000 2.345 114 Y HA 0.611 5.158 4.550 -0.005 0.000 0.331 114 Y C 0.990 176.882 175.900 -0.013 0.000 0.959 114 Y CA -0.635 57.420 58.100 -0.076 0.000 1.204 114 Y CB 1.515 39.948 38.460 -0.044 0.000 1.135 114 Y HN 0.816 nan 8.280 nan 0.000 0.477 115 G N 1.717 110.615 108.800 0.165 0.000 2.224 115 G HA2 0.111 4.068 3.960 -0.005 0.000 0.239 115 G HA3 0.111 4.068 3.960 -0.005 0.000 0.239 115 G C 0.894 175.898 174.900 0.172 0.000 1.240 115 G CA -0.264 44.943 45.100 0.178 0.000 0.896 115 G HN 0.672 nan 8.290 nan 0.000 0.496 116 V N 2.462 122.459 119.914 0.139 0.000 2.332 116 V HA -0.244 3.873 4.120 -0.005 0.000 0.248 116 V C 2.822 179.010 176.094 0.157 0.000 1.055 116 V CA 2.183 64.553 62.300 0.116 0.000 1.038 116 V CB -0.684 31.183 31.823 0.073 0.000 0.651 116 V HN 0.900 nan 8.190 nan 0.000 0.450 117 C N 0.326 119.738 119.300 0.188 0.000 2.587 117 C HA -0.073 4.384 4.460 -0.005 0.000 0.282 117 C C 3.340 178.499 174.990 0.283 0.000 1.277 117 C CA 1.241 60.414 59.018 0.258 0.000 1.702 117 C CB -0.791 27.121 27.740 0.287 0.000 2.113 117 C HN 0.732 nan 8.230 nan 0.000 0.490 118 S N 0.134 115.991 115.700 0.263 0.000 2.400 118 S HA -0.179 4.289 4.470 -0.005 0.000 0.232 118 S C 1.500 176.201 174.600 0.168 0.000 1.025 118 S CA 2.113 60.430 58.200 0.195 0.000 0.993 118 S CB -1.163 62.176 63.200 0.233 0.000 0.808 118 S HN 0.716 nan 8.310 nan 0.000 0.478 119 T N 1.053 115.728 114.554 0.201 0.000 2.881 119 T HA -0.073 4.274 4.350 -0.005 0.000 0.270 119 T C 1.416 176.221 174.700 0.176 0.000 1.068 119 T CA 1.374 63.585 62.100 0.184 0.000 1.131 119 T CB -0.501 68.444 68.868 0.128 0.000 0.871 119 T HN 0.592 nan 8.240 nan 0.000 0.479 120 Y N 1.944 122.280 120.300 0.059 0.000 2.109 120 Y HA 0.014 4.561 4.550 -0.005 0.000 0.285 120 Y C 1.943 177.874 175.900 0.051 0.000 1.131 120 Y CA 0.852 58.974 58.100 0.037 0.000 1.121 120 Y CB -0.785 37.693 38.460 0.030 0.000 0.987 120 Y HN 0.090 nan 8.280 nan 0.000 0.495 121 L N -0.007 121.056 121.223 -0.267 0.000 1.994 121 L HA -0.246 4.091 4.340 -0.005 0.000 0.208 121 L C 2.652 179.372 176.870 -0.250 0.000 1.071 121 L CA 2.283 56.883 54.840 -0.399 0.000 0.745 121 L CB -1.198 40.714 42.059 -0.245 0.000 0.892 121 L HN 0.423 nan 8.230 nan 0.000 0.431 122 T N -3.987 110.510 114.554 -0.095 0.000 2.803 122 T HA -0.252 4.095 4.350 -0.005 0.000 0.269 122 T C 1.384 175.957 174.700 -0.212 0.000 1.052 122 T CA 1.307 63.337 62.100 -0.115 0.000 1.136 122 T CB -0.525 68.322 68.868 -0.035 0.000 0.864 122 T HN 0.442 nan 8.240 nan 0.000 0.467 123 H N -0.104 118.880 119.070 -0.144 0.000 2.507 123 H HA 0.455 5.008 4.556 -0.005 0.000 0.294 123 H C 0.480 175.710 175.328 -0.162 0.000 1.064 123 H CA -0.522 55.451 56.048 -0.125 0.000 1.138 123 H CB 0.227 29.936 29.762 -0.089 0.000 1.515 123 H HN 0.378 nan 8.280 nan 0.000 0.547 124 I N 1.996 122.464 120.570 -0.170 0.000 2.720 124 I HA -0.035 4.133 4.170 -0.005 0.000 0.287 124 I C 0.239 176.251 176.117 -0.175 0.000 1.090 124 I CA -0.010 61.133 61.300 -0.262 0.000 1.384 124 I CB 0.952 38.686 38.000 -0.442 0.000 1.420 124 I HN 0.090 nan 8.210 nan 0.000 0.575 125 E N 6.891 127.012 120.200 -0.131 0.000 2.191 125 E HA 0.360 4.707 4.350 -0.005 0.000 0.278 125 E C -2.285 174.249 176.600 -0.111 0.000 0.972 125 E CA -2.097 54.248 56.400 -0.093 0.000 0.804 125 E CB 1.153 30.827 29.700 -0.043 0.000 1.110 125 E HN 0.263 nan 8.360 nan 0.000 0.394 126 P HA -0.010 nan 4.420 nan 0.000 0.262 126 P C 0.704 177.959 177.300 -0.075 0.000 1.182 126 P CA 0.930 63.966 63.100 -0.107 0.000 0.761 126 P CB 0.348 31.999 31.700 -0.083 0.000 0.795 127 G N 2.043 110.798 108.800 -0.076 0.000 2.168 127 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.263 127 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.263 127 G C 0.536 175.421 174.900 -0.025 0.000 0.977 127 G CA 0.154 45.228 45.100 -0.043 0.000 0.659 127 G HN 0.671 nan 8.290 nan 0.000 0.533 128 S N 1.210 116.894 115.700 -0.028 0.000 2.498 128 S HA 0.373 4.840 4.470 -0.005 0.000 0.281 128 S C 0.629 175.260 174.600 0.052 0.000 1.265 128 S CA -0.348 57.862 58.200 0.017 0.000 1.071 128 S CB 0.358 63.572 63.200 0.023 0.000 0.894 128 S HN 0.309 nan 8.310 nan 0.000 0.491 129 E N 3.076 123.303 120.200 0.045 0.000 2.415 129 E HA 0.107 4.455 4.350 -0.005 0.000 0.260 129 E C -0.530 176.114 176.600 0.073 0.000 1.016 129 E CA 0.164 56.578 56.400 0.024 0.000 0.924 129 E CB 0.537 30.231 29.700 -0.010 0.000 0.961 129 E HN 0.315 nan 8.360 nan 0.000 0.459 130 V N 4.084 124.029 119.914 0.052 0.000 2.531 130 V HA 0.224 4.342 4.120 -0.005 0.000 0.301 130 V C -0.057 175.962 176.094 -0.125 0.000 1.034 130 V CA -1.117 61.227 62.300 0.073 0.000 0.865 130 V CB 1.671 33.645 31.823 0.251 0.000 0.995 130 V HN 0.463 nan 8.190 nan 0.000 0.424 131 K N 4.892 125.231 120.400 -0.102 0.000 2.349 131 K HA 0.536 4.854 4.320 -0.005 0.000 0.289 131 K C -0.902 175.605 176.600 -0.155 0.000 1.064 131 K CA -0.170 56.035 56.287 -0.137 0.000 0.947 131 K CB 0.508 32.968 32.500 -0.067 0.000 1.007 131 K HN 0.397 nan 8.250 nan 0.000 0.478 132 I N 1.854 122.305 120.570 -0.199 0.000 2.437 132 I HA 0.139 4.306 4.170 -0.005 0.000 0.298 132 I C 0.456 176.555 176.117 -0.030 0.000 0.984 132 I CA -0.111 61.092 61.300 -0.163 0.000 1.214 132 I CB 1.974 39.857 38.000 -0.196 0.000 1.365 132 I HN 0.487 nan 8.210 nan 0.000 0.469 133 T N 4.429 118.971 114.554 -0.020 0.000 2.829 133 T HA 0.555 4.903 4.350 -0.005 0.000 0.282 133 T C 0.525 175.245 174.700 0.032 0.000 0.990 133 T CA -0.487 61.641 62.100 0.047 0.000 1.028 133 T CB 0.852 69.745 68.868 0.041 0.000 0.951 133 T HN 0.847 nan 8.240 nan 0.000 0.460 134 G N 4.658 113.523 108.800 0.107 0.000 2.855 134 G HA2 0.213 4.170 3.960 -0.005 0.000 0.248 134 G HA3 0.213 4.170 3.960 -0.005 0.000 0.248 134 G C -2.397 172.523 174.900 0.033 0.000 1.243 134 G CA -0.809 44.341 45.100 0.083 0.000 0.881 134 G HN 0.500 nan 8.290 nan 0.000 0.598 135 P HA 0.262 nan 4.420 nan 0.000 0.275 135 P C -0.596 176.723 177.300 0.033 0.000 1.228 135 P CA -0.255 62.859 63.100 0.024 0.000 0.786 135 P CB 1.553 33.285 31.700 0.055 0.000 0.927 136 V N 2.472 122.401 119.914 0.025 0.000 2.558 136 V HA 0.615 4.732 4.120 -0.005 0.000 0.261 136 V C 0.308 176.422 176.094 0.034 0.000 0.958 136 V CA -0.244 62.074 62.300 0.029 0.000 0.852 136 V CB 1.045 32.881 31.823 0.021 0.000 1.067 136 V HN 0.920 nan 8.190 nan 0.000 0.468 137 G N 1.902 110.728 108.800 0.044 0.000 2.733 137 G HA2 0.620 4.578 3.960 -0.005 0.000 0.297 137 G HA3 0.620 4.578 3.960 -0.005 0.000 0.297 137 G C -0.616 174.321 174.900 0.061 0.000 1.452 137 G CA -0.317 44.816 45.100 0.055 0.000 0.940 137 G HN 0.257 nan 8.290 nan 0.000 0.547 138 K N -0.079 120.369 120.400 0.080 0.000 2.612 138 K HA 0.062 4.379 4.320 -0.005 0.000 0.199 138 K C 0.924 177.600 176.600 0.128 0.000 1.520 138 K CA 0.023 56.362 56.287 0.086 0.000 1.039 138 K CB 1.131 33.676 32.500 0.075 0.000 1.286 138 K HN 0.468 nan 8.250 nan 0.000 0.622 139 E N 0.643 120.934 120.200 0.153 0.000 2.452 139 E HA 0.120 4.467 4.350 -0.005 0.000 0.197 139 E C 0.660 177.454 176.600 0.323 0.000 1.022 139 E CA 0.664 57.199 56.400 0.225 0.000 0.890 139 E CB 0.483 30.291 29.700 0.180 0.000 0.918 139 E HN 0.097 nan 8.360 nan 0.000 0.496 140 M N 1.861 121.600 119.600 0.233 0.000 3.036 140 M HA 0.286 4.763 4.480 -0.005 0.000 0.323 140 M C -0.664 175.716 176.300 0.133 0.000 1.248 140 M CA -0.234 55.221 55.300 0.257 0.000 0.819 140 M CB 0.356 33.118 32.600 0.269 0.000 1.361 140 M HN -0.069 nan 8.290 nan 0.000 0.510 141 L N 1.604 122.869 121.223 0.070 0.000 2.397 141 L HA 0.333 4.670 4.340 -0.005 0.000 0.271 141 L C -0.053 176.730 176.870 -0.144 0.000 1.148 141 L CA -0.629 54.203 54.840 -0.014 0.000 0.825 141 L CB 0.568 42.630 42.059 0.005 0.000 1.117 141 L HN 0.256 nan 8.230 nan 0.000 0.456 142 L N 6.220 127.320 121.223 -0.204 0.000 2.265 142 L HA 0.458 4.795 4.340 -0.005 0.000 0.288 142 L C -1.888 174.831 176.870 -0.252 0.000 1.058 142 L CA -1.438 53.180 54.840 -0.370 0.000 0.809 142 L CB 0.586 42.423 42.059 -0.371 0.000 1.179 142 L HN 0.362 nan 8.230 nan 0.000 0.429 143 P HA 0.142 nan 4.420 nan 0.000 0.274 143 P C -0.604 176.682 177.300 -0.023 0.000 1.231 143 P CA -0.245 62.781 63.100 -0.124 0.000 0.790 143 P CB 0.872 32.463 31.700 -0.181 0.000 0.951 144 D N -0.211 120.207 120.400 0.029 0.000 2.340 144 D HA -0.022 4.615 4.640 -0.005 0.000 0.220 144 D C -0.061 176.466 176.300 0.377 0.000 1.039 144 D CA 0.670 54.751 54.000 0.136 0.000 0.866 144 D CB -0.059 40.771 40.800 0.051 0.000 0.913 144 D HN 0.398 nan 8.370 nan 0.000 0.523 145 D N 0.145 120.709 120.400 0.273 0.000 2.396 145 D HA 0.124 4.761 4.640 -0.005 0.000 0.225 145 D C -1.748 174.634 176.300 0.137 0.000 1.121 145 D CA -2.140 51.959 54.000 0.165 0.000 0.853 145 D CB 1.761 42.621 40.800 0.101 0.000 1.043 145 D HN -0.162 nan 8.370 nan 0.000 0.500 146 P HA -0.163 nan 4.420 nan 0.000 0.217 146 P C 0.582 177.730 177.300 -0.254 0.000 1.148 146 P CA 1.223 64.158 63.100 -0.275 0.000 0.828 146 P CB 0.222 31.686 31.700 -0.392 0.000 0.783 147 E N -0.127 119.996 120.200 -0.128 0.000 2.204 147 E HA 0.016 4.364 4.350 -0.005 0.000 0.194 147 E C 1.056 177.653 176.600 -0.005 0.000 0.989 147 E CA 0.258 56.594 56.400 -0.106 0.000 0.824 147 E CB -0.580 29.097 29.700 -0.038 0.000 0.756 147 E HN 0.178 nan 8.360 nan 0.000 0.477 148 A N 1.720 124.609 122.820 0.115 0.000 2.547 148 A HA 0.018 4.336 4.320 -0.005 0.000 0.233 148 A C -0.316 177.461 177.584 0.322 0.000 1.067 148 A CA 0.040 52.210 52.037 0.222 0.000 0.763 148 A CB -0.069 19.059 19.000 0.214 0.000 1.007 148 A HN 0.209 nan 8.150 nan 0.000 0.506 149 N N -0.162 118.739 118.700 0.335 0.000 2.425 149 N HA 0.459 5.196 4.740 -0.005 0.000 0.268 149 N C -1.258 174.478 175.510 0.377 0.000 0.991 149 N CA -0.624 52.662 53.050 0.393 0.000 0.931 149 N CB 2.001 40.702 38.487 0.357 0.000 1.130 149 N HN 0.296 nan 8.380 nan 0.000 0.493 150 V N 3.432 123.559 119.914 0.355 0.000 2.277 150 V HA 0.295 4.413 4.120 -0.005 0.000 0.269 150 V C 0.195 176.449 176.094 0.266 0.000 1.036 150 V CA -0.627 61.829 62.300 0.260 0.000 0.821 150 V CB -0.335 31.508 31.823 0.033 0.000 1.052 150 V HN 0.642 nan 8.190 nan 0.000 0.462 151 I N 5.690 126.427 120.570 0.278 0.000 2.441 151 I HA 0.357 4.525 4.170 -0.005 0.000 0.287 151 I C 0.071 176.288 176.117 0.168 0.000 1.049 151 I CA 0.265 61.695 61.300 0.217 0.000 1.381 151 I CB 0.974 39.083 38.000 0.182 0.000 1.409 151 I HN 0.489 nan 8.210 nan 0.000 0.523 152 M N 8.118 127.788 119.600 0.117 0.000 2.035 152 M HA 0.412 4.889 4.480 -0.005 0.000 0.286 152 M C -1.174 175.153 176.300 0.045 0.000 0.907 152 M CA -0.237 55.136 55.300 0.121 0.000 0.935 152 M CB 1.358 34.050 32.600 0.155 0.000 1.557 152 M HN 0.346 nan 8.290 nan 0.000 0.426 153 L N 2.956 124.197 121.223 0.030 0.000 2.272 153 L HA 0.906 5.243 4.340 -0.005 0.000 0.284 153 L C -0.056 176.861 176.870 0.078 0.000 1.045 153 L CA -0.565 54.298 54.840 0.038 0.000 0.842 153 L CB 0.663 42.735 42.059 0.022 0.000 1.224 153 L HN 0.729 nan 8.230 nan 0.000 0.430 154 A N 2.129 125.022 122.820 0.122 0.000 2.401 154 A HA 0.904 5.221 4.320 -0.005 0.000 0.310 154 A C -0.151 177.612 177.584 0.298 0.000 1.075 154 A CA -0.504 51.621 52.037 0.147 0.000 0.746 154 A CB 1.895 20.927 19.000 0.054 0.000 1.277 154 A HN 0.603 nan 8.150 nan 0.000 0.425 155 T N -0.909 113.792 114.554 0.246 0.000 2.887 155 T HA 0.706 5.054 4.350 -0.005 0.000 0.288 155 T C 0.859 175.722 174.700 0.273 0.000 1.021 155 T CA 0.394 62.655 62.100 0.269 0.000 1.000 155 T CB 1.163 70.118 68.868 0.144 0.000 1.034 155 T HN 2.586 nan 8.240 nan 0.000 0.467 156 G N 2.480 111.431 108.800 0.252 0.000 2.672 156 G HA2 -0.387 3.570 3.960 -0.005 0.000 0.324 156 G HA3 -0.387 3.570 3.960 -0.005 0.000 0.324 156 G C 1.102 176.194 174.900 0.321 0.000 1.286 156 G CA 1.585 46.812 45.100 0.212 0.000 1.004 156 G HN 2.072 nan 8.290 nan 0.000 0.548 157 T N -0.991 113.719 114.554 0.259 0.000 3.215 157 T HA 0.390 4.738 4.350 -0.005 0.000 0.254 157 T C 2.043 176.914 174.700 0.285 0.000 1.149 157 T CA 1.216 63.481 62.100 0.276 0.000 1.042 157 T CB -0.009 69.023 68.868 0.273 0.000 0.966 157 T HN 1.630 nan 8.240 nan 0.000 0.534 158 G N 1.210 110.156 108.800 0.243 0.000 2.776 158 G HA2 0.062 4.019 3.960 -0.005 0.000 0.209 158 G HA3 0.062 4.019 3.960 -0.005 0.000 0.209 158 G C 1.047 175.997 174.900 0.084 0.000 1.145 158 G CA 0.040 45.238 45.100 0.163 0.000 0.791 158 G HN 0.579 nan 8.290 nan 0.000 0.530 159 I N 0.768 121.390 120.570 0.086 0.000 3.428 159 I HA 0.306 4.473 4.170 -0.005 0.000 0.286 159 I C 2.539 178.586 176.117 -0.117 0.000 1.287 159 I CA 0.294 61.519 61.300 -0.125 0.000 1.396 159 I CB -0.057 37.817 38.000 -0.211 0.000 1.062 159 I HN 0.126 nan 8.210 nan 0.000 0.471 160 A N 2.536 125.340 122.820 -0.027 0.000 1.859 160 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 160 A C -0.001 177.398 177.584 -0.310 0.000 1.209 160 A CA 2.488 54.456 52.037 -0.115 0.000 0.639 160 A CB -2.325 16.663 19.000 -0.020 0.000 0.835 160 A HN 0.447 nan 8.150 nan 0.000 0.450 161 P HA -0.055 nan 4.420 nan 0.000 0.227 161 P C 1.248 177.831 177.300 -1.196 0.000 1.161 161 P CA 0.996 63.694 63.100 -0.672 0.000 0.788 161 P CB -0.121 31.318 31.700 -0.435 0.000 0.822 162 M N -0.861 118.382 119.600 -0.595 0.000 2.349 162 M HA 0.055 4.532 4.480 -0.005 0.000 0.266 162 M C 2.295 178.404 176.300 -0.319 0.000 1.076 162 M CA 0.911 56.030 55.300 -0.303 0.000 1.126 162 M CB -1.507 31.042 32.600 -0.085 0.000 1.392 162 M HN -0.041 nan 8.290 nan 0.000 0.440 163 R N 1.093 121.307 120.500 -0.477 0.000 2.073 163 R HA -0.149 4.188 4.340 -0.005 0.000 0.234 163 R C 2.379 178.373 176.300 -0.510 0.000 1.134 163 R CA 2.349 58.049 56.100 -0.667 0.000 0.952 163 R CB -0.309 29.329 30.300 -1.104 0.000 0.850 163 R HN 0.521 nan 8.270 nan 0.000 0.433 164 T N -1.276 112.965 114.554 -0.522 0.000 2.746 164 T HA -0.151 4.196 4.350 -0.005 0.000 0.267 164 T C 1.778 176.354 174.700 -0.207 0.000 1.039 164 T CA 1.140 63.028 62.100 -0.353 0.000 1.142 164 T CB -0.474 68.158 68.868 -0.393 0.000 0.866 164 T HN 0.238 nan 8.240 nan 0.000 0.444 165 Y N 1.789 121.928 120.300 -0.269 0.000 2.097 165 Y HA 0.108 4.655 4.550 -0.005 0.000 0.282 165 Y C 2.544 178.260 175.900 -0.306 0.000 1.152 165 Y CA 0.305 58.207 58.100 -0.330 0.000 1.136 165 Y CB -1.157 37.075 38.460 -0.379 0.000 0.975 165 Y HN 0.216 nan 8.280 nan 0.000 0.498 166 L N -2.379 118.832 121.223 -0.020 0.000 2.131 166 L HA -0.186 4.151 4.340 -0.005 0.000 0.206 166 L C 2.537 179.449 176.870 0.070 0.000 1.087 166 L CA 0.770 55.595 54.840 -0.024 0.000 0.767 166 L CB -0.556 41.541 42.059 0.063 0.000 0.917 166 L HN 0.348 nan 8.230 nan 0.000 0.441 167 W N 0.895 122.065 121.300 -0.216 0.000 2.329 167 W HA -0.262 4.395 4.660 -0.005 0.000 0.324 167 W C 2.900 179.326 176.519 -0.156 0.000 1.222 167 W CA 1.212 58.463 57.345 -0.157 0.000 1.270 167 W CB -0.282 29.088 29.460 -0.151 0.000 1.167 167 W HN 0.167 nan 8.180 nan 0.000 0.467 168 R N 0.428 120.968 120.500 0.067 0.000 2.119 168 R HA -0.247 4.090 4.340 -0.005 0.000 0.246 168 R C 2.119 178.337 176.300 -0.136 0.000 1.146 168 R CA 2.104 58.184 56.100 -0.034 0.000 0.962 168 R CB -0.789 29.454 30.300 -0.096 0.000 0.863 168 R HN 0.208 nan 8.270 nan 0.000 0.442 169 M N -0.792 118.589 119.600 -0.366 0.000 2.086 169 M HA -0.144 4.334 4.480 -0.005 0.000 0.261 169 M C 0.788 176.631 176.300 -0.761 0.000 1.067 169 M CA 1.810 56.626 55.300 -0.807 0.000 1.116 169 M CB 0.100 31.635 32.600 -1.775 0.000 1.348 169 M HN 0.142 nan 8.290 nan 0.000 0.407 170 F N -1.472 118.340 119.950 -0.230 0.000 2.856 170 F HA 0.278 4.802 4.527 -0.004 0.000 0.338 170 F C 0.119 175.810 175.800 -0.181 0.000 1.100 170 F CA -0.760 57.048 58.000 -0.319 0.000 1.150 170 F CB 0.202 38.954 39.000 -0.413 0.000 1.101 170 F HN -0.330 nan 8.300 nan 0.000 0.548 171 K N 1.768 122.114 120.400 -0.090 0.000 2.349 171 K HA 0.079 4.396 4.320 -0.005 0.000 0.288 171 K C 0.567 177.149 176.600 -0.030 0.000 1.058 171 K CA 0.152 56.353 56.287 -0.142 0.000 0.953 171 K CB 0.900 33.276 32.500 -0.207 0.000 0.997 171 K HN 0.017 nan 8.250 nan 0.000 0.477 172 D N 2.624 123.020 120.400 -0.007 0.000 2.106 172 D HA -0.216 4.421 4.640 -0.005 0.000 0.191 172 D C 1.609 177.909 176.300 -0.000 0.000 0.997 172 D CA 1.991 56.005 54.000 0.023 0.000 0.834 172 D CB 0.142 40.949 40.800 0.012 0.000 0.956 172 D HN 0.629 nan 8.370 nan 0.000 0.448 173 A N 1.577 124.382 122.820 -0.024 0.000 1.837 173 A HA -0.267 4.050 4.320 -0.005 0.000 0.216 173 A C 2.021 179.579 177.584 -0.044 0.000 1.210 173 A CA 2.239 54.256 52.037 -0.032 0.000 0.632 173 A CB -0.840 18.141 19.000 -0.031 0.000 0.843 173 A HN 0.279 nan 8.150 nan 0.000 0.448 174 E N -0.535 119.644 120.200 -0.036 0.000 2.097 174 E HA -0.256 4.091 4.350 -0.005 0.000 0.196 174 E C 2.109 178.706 176.600 -0.003 0.000 1.000 174 E CA 1.120 57.504 56.400 -0.027 0.000 0.804 174 E CB -0.452 29.276 29.700 0.046 0.000 0.740 174 E HN 0.440 nan 8.360 nan 0.000 0.454 175 R N 0.285 120.791 120.500 0.011 0.000 2.139 175 R HA -0.128 4.209 4.340 -0.005 0.000 0.243 175 R C 2.112 178.429 176.300 0.028 0.000 1.145 175 R CA 1.391 57.513 56.100 0.036 0.000 0.976 175 R CB -0.312 30.023 30.300 0.059 0.000 0.866 175 R HN 0.216 nan 8.270 nan 0.000 0.449 176 A N -0.283 122.538 122.820 0.003 0.000 2.095 176 A HA 0.215 4.532 4.320 -0.005 0.000 0.212 176 A C 2.032 179.595 177.584 -0.035 0.000 1.162 176 A CA 0.803 52.835 52.037 -0.008 0.000 0.753 176 A CB 0.073 19.065 19.000 -0.012 0.000 0.840 176 A HN 0.290 nan 8.150 nan 0.000 0.468 177 A N 0.498 123.271 122.820 -0.078 0.000 2.119 177 A HA 0.048 4.365 4.320 -0.005 0.000 0.216 177 A C 0.599 178.134 177.584 -0.082 0.000 1.152 177 A CA 0.692 52.628 52.037 -0.167 0.000 0.708 177 A CB -0.147 18.613 19.000 -0.399 0.000 0.805 177 A HN 0.504 nan 8.150 nan 0.000 0.460 178 N N -0.455 118.251 118.700 0.010 0.000 2.723 178 N HA 0.192 4.929 4.740 -0.005 0.000 0.290 178 N C -2.665 172.896 175.510 0.086 0.000 1.882 178 N CA -1.091 52.007 53.050 0.081 0.000 0.851 178 N CB 0.687 39.252 38.487 0.131 0.000 1.234 178 N HN 0.022 nan 8.380 nan 0.000 0.491 179 P HA -0.137 nan 4.420 nan 0.000 0.217 179 P C 0.571 177.909 177.300 0.063 0.000 1.148 179 P CA 1.339 64.467 63.100 0.048 0.000 0.828 179 P CB 0.288 32.005 31.700 0.029 0.000 0.783 180 E N -1.855 118.392 120.200 0.079 0.000 2.296 180 E HA 0.009 4.356 4.350 -0.005 0.000 0.196 180 E C -0.454 176.250 176.600 0.174 0.000 1.143 180 E CA 0.077 56.531 56.400 0.090 0.000 1.145 180 E CB -0.477 29.265 29.700 0.070 0.000 1.215 180 E HN 0.383 nan 8.360 nan 0.000 0.447 181 Y N 1.294 121.598 120.300 0.008 0.000 2.555 181 Y HA 0.033 4.580 4.550 -0.004 0.000 0.307 181 Y C -1.079 174.831 175.900 0.017 0.000 1.138 181 Y CA -0.625 57.481 58.100 0.010 0.000 1.335 181 Y CB 0.354 38.810 38.460 -0.007 0.000 1.115 181 Y HN -0.130 nan 8.280 nan 0.000 0.565 182 Q N 4.603 124.317 119.800 -0.142 0.000 2.456 182 Q HA 0.165 4.502 4.340 -0.005 0.000 0.234 182 Q C -0.553 175.328 176.000 -0.198 0.000 1.061 182 Q CA -0.597 55.143 55.803 -0.105 0.000 0.896 182 Q CB 0.817 29.539 28.738 -0.027 0.000 1.233 182 Q HN 0.635 nan 8.270 nan 0.000 0.506 183 F N 3.838 123.530 119.950 -0.430 0.000 2.569 183 F HA -0.129 4.395 4.527 -0.005 0.000 0.395 183 F C 1.048 176.765 175.800 -0.139 0.000 1.028 183 F CA 0.693 58.443 58.000 -0.416 0.000 1.158 183 F CB 0.461 39.181 39.000 -0.466 0.000 1.023 183 F HN 0.374 nan 8.300 nan 0.000 0.547 184 K N 3.589 123.652 120.400 -0.562 0.000 2.402 184 K HA 0.361 4.678 4.320 -0.005 0.000 0.204 184 K C 1.022 177.336 176.600 -0.477 0.000 1.056 184 K CA 0.155 56.230 56.287 -0.352 0.000 1.069 184 K CB 0.341 32.724 32.500 -0.195 0.000 0.888 184 K HN 0.638 nan 8.250 nan 0.000 0.546 185 G N 1.513 109.687 108.800 -1.043 0.000 2.514 185 G HA2 0.251 4.208 3.960 -0.005 0.000 0.245 185 G HA3 0.251 4.208 3.960 -0.005 0.000 0.245 185 G C -1.117 173.629 174.900 -0.256 0.000 1.488 185 G CA -0.453 44.246 45.100 -0.668 0.000 1.063 185 G HN 0.222 nan 8.290 nan 0.000 0.557 186 F N 0.815 120.751 119.950 -0.023 0.000 2.612 186 F HA 0.544 5.068 4.527 -0.005 0.000 0.332 186 F C 0.116 176.203 175.800 0.478 0.000 1.167 186 F CA -1.086 57.062 58.000 0.245 0.000 0.970 186 F CB 1.708 40.765 39.000 0.096 0.000 1.234 186 F HN 0.531 nan 8.300 nan 0.000 0.453 187 S N 5.317 121.092 115.700 0.126 0.000 2.651 187 S HA 0.707 5.174 4.470 -0.005 0.000 0.291 187 S C -1.732 172.792 174.600 -0.126 0.000 1.141 187 S CA -0.332 57.941 58.200 0.122 0.000 1.027 187 S CB 1.560 64.904 63.200 0.241 0.000 1.043 187 S HN 0.729 nan 8.310 nan 0.000 0.530 188 W N 3.718 124.968 121.300 -0.083 0.000 3.036 188 W HA 0.546 5.203 4.660 -0.005 0.000 0.337 188 W C -2.268 174.308 176.519 0.095 0.000 1.055 188 W CA -1.527 55.767 57.345 -0.085 0.000 1.248 188 W CB 1.384 30.820 29.460 -0.041 0.000 1.335 188 W HN 0.745 nan 8.180 nan 0.000 0.446 189 L N 7.265 128.707 121.223 0.365 0.000 2.305 189 L HA 0.751 5.088 4.340 -0.005 0.000 0.284 189 L C -1.412 175.479 176.870 0.034 0.000 1.013 189 L CA -0.639 54.325 54.840 0.207 0.000 0.819 189 L CB 1.497 43.799 42.059 0.406 0.000 1.227 189 L HN 0.067 nan 8.230 nan 0.000 0.417 190 V N 5.802 125.679 119.914 -0.063 0.000 2.370 190 V HA 0.427 4.544 4.120 -0.005 0.000 0.279 190 V C -0.608 175.632 176.094 0.243 0.000 1.029 190 V CA -0.351 61.957 62.300 0.013 0.000 0.870 190 V CB 0.939 32.689 31.823 -0.122 0.000 0.984 190 V HN 0.639 nan 8.190 nan 0.000 0.451 191 F N 3.942 123.984 119.950 0.152 0.000 2.460 191 F HA 0.797 5.322 4.527 -0.004 0.000 0.341 191 F C 0.485 176.398 175.800 0.189 0.000 1.130 191 F CA -1.539 56.585 58.000 0.206 0.000 0.962 191 F CB 1.528 40.724 39.000 0.328 0.000 1.171 191 F HN 0.549 nan 8.300 nan 0.000 0.436 192 G N 4.914 113.869 108.800 0.260 0.000 2.335 192 G HA2 0.610 4.567 3.960 -0.005 0.000 0.316 192 G HA3 0.610 4.567 3.960 -0.005 0.000 0.316 192 G C -1.548 173.258 174.900 -0.156 0.000 1.129 192 G CA -0.573 44.556 45.100 0.049 0.000 0.899 192 G HN 0.823 nan 8.290 nan 0.000 0.448 193 V N 0.401 120.195 119.914 -0.200 0.000 3.167 193 V HA 0.554 4.672 4.120 -0.005 0.000 0.293 193 V C -2.224 173.771 176.094 -0.164 0.000 1.379 193 V CA -1.633 60.522 62.300 -0.241 0.000 1.019 193 V CB 2.005 33.548 31.823 -0.465 0.000 1.115 193 V HN 0.460 nan 8.190 nan 0.000 0.442 194 P HA 0.015 nan 4.420 nan 0.000 0.216 194 P C 0.541 177.775 177.300 -0.109 0.000 1.153 194 P CA 1.857 64.903 63.100 -0.090 0.000 0.844 194 P CB 0.131 31.804 31.700 -0.046 0.000 0.787 195 T N -5.573 108.906 114.554 -0.124 0.000 2.906 195 T HA 0.384 4.731 4.350 -0.005 0.000 0.295 195 T C 0.993 175.600 174.700 -0.155 0.000 1.061 195 T CA -0.438 61.594 62.100 -0.114 0.000 1.000 195 T CB 1.170 69.989 68.868 -0.082 0.000 1.103 195 T HN -0.223 nan 8.240 nan 0.000 0.486 196 T N 2.598 117.070 114.554 -0.136 0.000 2.592 196 T HA -0.065 4.282 4.350 -0.005 0.000 0.267 196 T C -0.710 173.900 174.700 -0.150 0.000 1.060 196 T CA 2.114 64.120 62.100 -0.157 0.000 1.167 196 T CB -1.277 67.535 68.868 -0.093 0.000 0.863 196 T HN 0.685 nan 8.240 nan 0.000 0.431 197 P HA 0.081 nan 4.420 nan 0.000 0.242 197 P C 0.462 177.703 177.300 -0.099 0.000 1.197 197 P CA 0.804 63.853 63.100 -0.085 0.000 0.765 197 P CB -0.302 31.363 31.700 -0.059 0.000 0.936 198 N N -0.298 118.326 118.700 -0.127 0.000 2.422 198 N HA 0.096 4.834 4.740 -0.005 0.000 0.181 198 N C 0.667 176.063 175.510 -0.189 0.000 1.080 198 N CA -0.068 52.900 53.050 -0.136 0.000 0.893 198 N CB -0.287 38.120 38.487 -0.133 0.000 0.973 198 N HN 0.122 nan 8.380 nan 0.000 0.456 199 I N 2.720 123.150 120.570 -0.233 0.000 2.725 199 I HA -0.064 4.104 4.170 -0.005 0.000 0.296 199 I C -0.250 175.845 176.117 -0.037 0.000 1.155 199 I CA 0.147 61.288 61.300 -0.265 0.000 1.450 199 I CB -0.469 37.297 38.000 -0.390 0.000 1.478 199 I HN 0.043 nan 8.210 nan 0.000 0.642 200 L N 7.812 129.083 121.223 0.079 0.000 2.462 200 L HA 0.005 4.342 4.340 -0.005 0.000 0.272 200 L C 0.238 177.223 176.870 0.192 0.000 1.166 200 L CA -0.122 54.724 54.840 0.011 0.000 0.880 200 L CB -0.378 41.679 42.059 -0.004 0.000 1.142 200 L HN 0.544 nan 8.230 nan 0.000 0.473 201 Y N 0.520 120.915 120.300 0.159 0.000 4.569 201 Y HA -0.311 4.236 4.550 -0.005 0.000 0.237 201 Y C 1.716 177.762 175.900 0.243 0.000 1.090 201 Y CA 0.959 59.165 58.100 0.177 0.000 2.052 201 Y CB -1.792 36.754 38.460 0.144 0.000 1.621 201 Y HN 0.655 nan 8.280 nan 0.000 0.682 202 K N 1.090 121.668 120.400 0.296 0.000 2.063 202 K HA -0.197 4.121 4.320 -0.005 0.000 0.208 202 K C 1.230 178.000 176.600 0.282 0.000 1.048 202 K CA 1.941 58.404 56.287 0.293 0.000 0.928 202 K CB -0.040 32.543 32.500 0.138 0.000 0.713 202 K HN 0.478 nan 8.250 nan 0.000 0.442 203 E N 0.017 120.346 120.200 0.214 0.000 2.494 203 E HA -0.059 4.288 4.350 -0.005 0.000 0.193 203 E C 0.763 177.461 176.600 0.163 0.000 1.074 203 E CA 0.427 56.926 56.400 0.165 0.000 0.867 203 E CB 0.593 30.361 29.700 0.114 0.000 0.924 203 E HN 0.444 nan 8.360 nan 0.000 0.502 204 E N -0.393 119.943 120.200 0.226 0.000 2.354 204 E HA 0.069 4.416 4.350 -0.005 0.000 0.203 204 E C 1.862 178.537 176.600 0.125 0.000 0.841 204 E CA -0.063 56.425 56.400 0.145 0.000 1.046 204 E CB 0.306 30.141 29.700 0.225 0.000 1.040 204 E HN 0.070 nan 8.360 nan 0.000 0.504 205 L N 1.206 122.606 121.223 0.294 0.000 2.261 205 L HA -0.137 4.201 4.340 -0.005 0.000 0.216 205 L C 1.933 179.007 176.870 0.340 0.000 1.114 205 L CA 1.269 56.284 54.840 0.291 0.000 0.777 205 L CB -0.306 42.012 42.059 0.431 0.000 0.910 205 L HN 0.071 nan 8.230 nan 0.000 0.440 206 E N -0.171 120.208 120.200 0.298 0.000 2.190 206 E HA -0.121 4.227 4.350 -0.005 0.000 0.191 206 E C 2.042 178.740 176.600 0.164 0.000 0.978 206 E CA 0.195 56.749 56.400 0.257 0.000 0.839 206 E CB 0.097 29.942 29.700 0.241 0.000 0.787 206 E HN 0.437 nan 8.360 nan 0.000 0.473 207 E N 0.796 121.063 120.200 0.112 0.000 2.085 207 E HA -0.200 4.147 4.350 -0.005 0.000 0.194 207 E C 1.909 178.534 176.600 0.042 0.000 0.994 207 E CA 0.848 57.278 56.400 0.050 0.000 0.801 207 E CB 0.072 29.776 29.700 0.008 0.000 0.743 207 E HN 0.228 nan 8.360 nan 0.000 0.453 208 I N 0.841 121.434 120.570 0.040 0.000 2.614 208 I HA -0.229 3.938 4.170 -0.005 0.000 0.258 208 I C 2.403 178.624 176.117 0.174 0.000 1.189 208 I CA 1.119 62.433 61.300 0.023 0.000 1.462 208 I CB -0.740 37.139 38.000 -0.202 0.000 1.092 208 I HN 0.270 nan 8.210 nan 0.000 0.442 209 Q N 0.929 120.895 119.800 0.277 0.000 1.994 209 Q HA -0.248 4.090 4.340 -0.005 0.000 0.198 209 Q C 2.205 178.262 176.000 0.095 0.000 0.976 209 Q CA 1.503 57.464 55.803 0.264 0.000 0.828 209 Q CB 0.021 28.866 28.738 0.179 0.000 0.894 209 Q HN 0.454 nan 8.270 nan 0.000 0.432 210 Q N 0.299 120.131 119.800 0.052 0.000 2.437 210 Q HA -0.164 4.174 4.340 -0.005 0.000 0.210 210 Q C 1.510 177.474 176.000 -0.059 0.000 0.972 210 Q CA 1.306 57.108 55.803 -0.002 0.000 0.903 210 Q CB 0.165 28.903 28.738 0.001 0.000 0.967 210 Q HN 0.052 nan 8.270 nan 0.000 0.486 211 K N -1.259 119.089 120.400 -0.086 0.000 2.308 211 K HA 0.026 4.343 4.320 -0.005 0.000 0.197 211 K C -0.568 175.716 176.600 -0.526 0.000 1.049 211 K CA 0.450 56.565 56.287 -0.286 0.000 0.991 211 K CB 0.531 32.862 32.500 -0.282 0.000 0.836 211 K HN 0.158 nan 8.250 nan 0.000 0.500 212 Y N 0.040 120.283 120.300 -0.096 0.000 2.511 212 Y HA 0.316 4.864 4.550 -0.004 0.000 0.356 212 Y C -2.244 173.620 175.900 -0.059 0.000 1.002 212 Y CA -2.369 55.657 58.100 -0.123 0.000 1.127 212 Y CB 1.445 39.675 38.460 -0.384 0.000 1.137 212 Y HN 0.079 nan 8.280 nan 0.000 0.652 213 P HA -0.155 nan 4.420 nan 0.000 0.217 213 P C 0.861 178.228 177.300 0.111 0.000 1.148 213 P CA 1.696 64.823 63.100 0.045 0.000 0.828 213 P CB 0.479 32.180 31.700 0.002 0.000 0.783 214 D N -2.291 118.202 120.400 0.154 0.000 2.360 214 D HA 0.057 4.695 4.640 -0.005 0.000 0.210 214 D C 0.845 177.375 176.300 0.382 0.000 1.047 214 D CA 0.537 54.651 54.000 0.189 0.000 0.854 214 D CB -0.112 40.754 40.800 0.109 0.000 0.936 214 D HN 0.188 nan 8.370 nan 0.000 0.514 215 N N -0.972 117.942 118.700 0.357 0.000 2.193 215 N HA 0.101 4.838 4.740 -0.005 0.000 0.210 215 N C -0.760 174.900 175.510 0.250 0.000 1.215 215 N CA -0.196 53.091 53.050 0.396 0.000 0.901 215 N CB 1.325 40.072 38.487 0.432 0.000 1.060 215 N HN -0.067 nan 8.380 nan 0.000 0.508 216 F N 1.222 121.089 119.950 -0.139 0.000 2.573 216 F HA 0.511 5.035 4.527 -0.005 0.000 0.316 216 F C -1.163 174.537 175.800 -0.167 0.000 1.148 216 F CA -1.075 56.770 58.000 -0.259 0.000 0.940 216 F CB 1.278 40.070 39.000 -0.348 0.000 1.214 216 F HN -0.319 nan 8.300 nan 0.000 0.448 217 R N 5.426 125.446 120.500 -0.800 0.000 2.711 217 R HA 0.802 5.140 4.340 -0.005 0.000 0.284 217 R C -2.273 173.595 176.300 -0.719 0.000 0.968 217 R CA -0.997 54.669 56.100 -0.722 0.000 0.924 217 R CB 1.928 31.872 30.300 -0.593 0.000 1.162 217 R HN 0.714 nan 8.270 nan 0.000 0.465 218 L N 2.441 123.346 121.223 -0.529 0.000 2.446 218 L HA 0.432 4.770 4.340 -0.005 0.000 0.268 218 L C -1.538 175.223 176.870 -0.182 0.000 0.975 218 L CA 0.067 54.688 54.840 -0.364 0.000 0.848 218 L CB 2.149 43.949 42.059 -0.432 0.000 1.225 218 L HN 0.583 nan 8.230 nan 0.000 0.410 219 T N 4.918 119.458 114.554 -0.022 0.000 2.791 219 T HA 0.500 4.847 4.350 -0.005 0.000 0.288 219 T C -0.763 173.994 174.700 0.094 0.000 0.999 219 T CA -0.178 61.926 62.100 0.007 0.000 0.952 219 T CB 0.327 69.262 68.868 0.111 0.000 0.938 219 T HN 0.213 nan 8.240 nan 0.000 0.444 220 Y N 1.557 121.956 120.300 0.165 0.000 2.304 220 Y HA 0.557 5.104 4.550 -0.005 0.000 0.327 220 Y C 0.578 176.528 175.900 0.084 0.000 1.209 220 Y CA -1.734 56.442 58.100 0.128 0.000 1.299 220 Y CB 0.651 39.160 38.460 0.082 0.000 1.249 220 Y HN 0.703 nan 8.280 nan 0.000 0.519 221 A N 4.400 127.348 122.820 0.214 0.000 2.363 221 A HA 0.684 5.002 4.320 -0.005 0.000 0.296 221 A C -0.904 176.668 177.584 -0.019 0.000 1.237 221 A CA -0.645 51.446 52.037 0.090 0.000 0.773 221 A CB -0.364 18.691 19.000 0.092 0.000 1.153 221 A HN 0.693 nan 8.150 nan 0.000 0.473 222 I N 3.148 123.689 120.570 -0.047 0.000 2.503 222 I HA 0.142 4.309 4.170 -0.005 0.000 0.277 222 I C 1.341 177.360 176.117 -0.164 0.000 1.078 222 I CA -0.437 60.796 61.300 -0.111 0.000 1.184 222 I CB 1.040 38.987 38.000 -0.088 0.000 1.353 222 I HN 0.664 nan 8.210 nan 0.000 0.490 223 S N 4.290 119.826 115.700 -0.273 0.000 2.387 223 S HA -0.164 4.303 4.470 -0.005 0.000 0.230 223 S C 1.759 176.213 174.600 -0.244 0.000 1.035 223 S CA 0.844 58.779 58.200 -0.442 0.000 1.014 223 S CB -0.212 62.508 63.200 -0.799 0.000 0.836 223 S HN 0.594 nan 8.310 nan 0.000 0.466 224 R N 2.070 122.475 120.500 -0.158 0.000 2.323 224 R HA 0.089 4.427 4.340 -0.005 0.000 0.198 224 R C 0.589 176.846 176.300 -0.072 0.000 0.988 224 R CA 0.964 57.008 56.100 -0.093 0.000 1.041 224 R CB -0.475 29.784 30.300 -0.067 0.000 0.926 224 R HN 0.924 nan 8.270 nan 0.000 0.476 225 E N -0.892 119.261 120.200 -0.078 0.000 3.315 225 E HA 0.168 4.515 4.350 -0.005 0.000 0.153 225 E C -0.759 175.816 176.600 -0.042 0.000 0.934 225 E CA -0.249 56.121 56.400 -0.050 0.000 1.426 225 E CB 0.379 30.055 29.700 -0.041 0.000 1.048 225 E HN -0.080 nan 8.360 nan 0.000 0.422 226 Q N 1.089 120.853 119.800 -0.060 0.000 2.295 226 Q HA 0.393 4.730 4.340 -0.005 0.000 0.268 226 Q C -1.497 174.471 176.000 -0.053 0.000 1.010 226 Q CA -0.769 55.009 55.803 -0.041 0.000 0.856 226 Q CB 2.440 31.160 28.738 -0.031 0.000 1.349 226 Q HN 0.026 nan 8.270 nan 0.000 0.412 227 K N 2.032 122.417 120.400 -0.025 0.000 2.397 227 K HA 0.308 4.625 4.320 -0.005 0.000 0.253 227 K C -0.619 175.978 176.600 -0.004 0.000 0.932 227 K CA -0.813 55.463 56.287 -0.019 0.000 0.795 227 K CB 1.842 34.335 32.500 -0.011 0.000 1.159 227 K HN 0.716 nan 8.250 nan 0.000 0.424 228 N N 1.426 120.126 118.700 0.001 0.000 2.482 228 N HA 0.104 4.841 4.740 -0.005 0.000 0.260 228 N C -1.999 173.514 175.510 0.005 0.000 1.236 228 N CA -0.875 52.178 53.050 0.005 0.000 0.938 228 N CB 0.550 39.044 38.487 0.011 0.000 1.128 228 N HN 0.113 nan 8.380 nan 0.000 0.448 229 P HA -0.168 nan 4.420 nan 0.000 0.217 229 P C 0.407 177.710 177.300 0.005 0.000 1.148 229 P CA 1.460 64.561 63.100 0.003 0.000 0.828 229 P CB 0.077 31.777 31.700 -0.000 0.000 0.783 230 Q N -1.275 118.529 119.800 0.006 0.000 2.482 230 Q HA 0.292 4.630 4.340 -0.005 0.000 0.209 230 Q C 0.946 176.953 176.000 0.013 0.000 0.961 230 Q CA 0.749 56.557 55.803 0.009 0.000 0.945 230 Q CB -0.770 27.974 28.738 0.010 0.000 1.012 230 Q HN 0.180 nan 8.270 nan 0.000 0.515 231 G N -0.670 108.138 108.800 0.013 0.000 2.452 231 G HA2 0.029 3.987 3.960 -0.005 0.000 0.275 231 G HA3 0.029 3.987 3.960 -0.005 0.000 0.275 231 G C -0.055 174.857 174.900 0.021 0.000 1.131 231 G CA -0.249 44.859 45.100 0.013 0.000 1.031 231 G HN 0.561 nan 8.290 nan 0.000 0.511 232 G N -0.164 108.650 108.800 0.024 0.000 2.760 232 G HA2 0.645 4.602 3.960 -0.005 0.000 0.296 232 G HA3 0.645 4.602 3.960 -0.005 0.000 0.296 232 G C -0.010 174.906 174.900 0.026 0.000 1.427 232 G CA -0.958 44.169 45.100 0.044 0.000 1.109 232 G HN 0.511 nan 8.290 nan 0.000 0.553 233 R N 0.847 121.350 120.500 0.005 0.000 2.697 233 R HA 0.052 4.389 4.340 -0.005 0.000 0.265 233 R C 0.131 176.291 176.300 -0.233 0.000 1.009 233 R CA -0.166 55.857 56.100 -0.128 0.000 1.099 233 R CB 0.451 30.632 30.300 -0.199 0.000 0.965 233 R HN 0.438 nan 8.270 nan 0.000 0.428 234 M N 3.514 122.953 119.600 -0.268 0.000 2.266 234 M HA 0.132 4.610 4.480 -0.005 0.000 0.340 234 M C -1.439 174.650 176.300 -0.351 0.000 1.486 234 M CA 0.383 55.571 55.300 -0.187 0.000 1.209 234 M CB -0.020 32.528 32.600 -0.086 0.000 1.714 234 M HN 0.297 nan 8.290 nan 0.000 0.459 235 Y N 3.353 123.670 120.300 0.027 0.000 2.496 235 Y HA 0.348 4.895 4.550 -0.005 0.000 0.331 235 Y C 1.210 177.137 175.900 0.045 0.000 1.140 235 Y CA -0.726 57.393 58.100 0.031 0.000 1.166 235 Y CB 0.715 39.190 38.460 0.025 0.000 1.249 235 Y HN 0.696 nan 8.280 nan 0.000 0.479 236 I N 1.213 121.916 120.570 0.221 0.000 2.194 236 I HA -0.365 3.802 4.170 -0.005 0.000 0.246 236 I C 2.258 178.455 176.117 0.133 0.000 1.093 236 I CA 1.752 63.146 61.300 0.157 0.000 1.355 236 I CB -0.176 37.916 38.000 0.153 0.000 1.046 236 I HN 0.830 nan 8.210 nan 0.000 0.413 237 Q N 0.161 120.044 119.800 0.138 0.000 2.152 237 Q HA -0.282 4.055 4.340 -0.005 0.000 0.206 237 Q C 1.306 177.360 176.000 0.090 0.000 0.985 237 Q CA 2.137 58.001 55.803 0.101 0.000 0.863 237 Q CB -0.848 27.938 28.738 0.079 0.000 0.904 237 Q HN 0.618 nan 8.270 nan 0.000 0.422 238 D N 0.339 120.811 120.400 0.120 0.000 2.194 238 D HA -0.037 4.600 4.640 -0.005 0.000 0.204 238 D C 2.070 178.401 176.300 0.052 0.000 0.964 238 D CA 0.418 54.469 54.000 0.086 0.000 0.846 238 D CB 0.013 40.881 40.800 0.112 0.000 0.962 238 D HN 0.208 nan 8.370 nan 0.000 0.490 239 R N 0.883 121.431 120.500 0.080 0.000 2.073 239 R HA -0.025 4.312 4.340 -0.005 0.000 0.229 239 R C 2.509 178.875 176.300 0.111 0.000 1.120 239 R CA 0.352 56.511 56.100 0.098 0.000 0.967 239 R CB -0.792 29.599 30.300 0.151 0.000 0.862 239 R HN 0.099 nan 8.270 nan 0.000 0.436 240 V N 1.491 121.455 119.914 0.084 0.000 2.255 240 V HA -0.282 3.835 4.120 -0.005 0.000 0.247 240 V C 2.594 178.711 176.094 0.039 0.000 1.051 240 V CA 2.068 64.404 62.300 0.060 0.000 1.018 240 V CB -0.993 30.857 31.823 0.046 0.000 0.641 240 V HN 0.344 nan 8.190 nan 0.000 0.445 241 A N -0.688 122.141 122.820 0.015 0.000 1.948 241 A HA -0.310 4.007 4.320 -0.005 0.000 0.220 241 A C 2.183 179.743 177.584 -0.041 0.000 1.177 241 A CA 2.244 54.273 52.037 -0.012 0.000 0.636 241 A CB -0.553 18.444 19.000 -0.006 0.000 0.815 241 A HN 0.663 nan 8.150 nan 0.000 0.449 242 E N -1.543 118.600 120.200 -0.095 0.000 2.150 242 E HA -0.148 4.199 4.350 -0.005 0.000 0.193 242 E C 0.661 177.086 176.600 -0.293 0.000 0.985 242 E CA 1.147 57.406 56.400 -0.235 0.000 0.814 242 E CB -0.106 29.369 29.700 -0.375 0.000 0.752 242 E HN 0.905 nan 8.360 nan 0.000 0.466 243 H N -1.293 117.830 119.070 0.089 0.000 2.486 243 H HA 0.330 4.883 4.556 -0.005 0.000 0.284 243 H C 1.220 176.624 175.328 0.127 0.000 1.103 243 H CA 0.079 56.219 56.048 0.152 0.000 1.089 243 H CB 0.782 30.691 29.762 0.245 0.000 1.603 243 H HN 0.106 nan 8.280 nan 0.000 0.557 244 A N 0.974 123.871 122.820 0.128 0.000 1.851 244 A HA -0.246 4.072 4.320 -0.005 0.000 0.216 244 A C 1.728 179.399 177.584 0.145 0.000 1.195 244 A CA 2.103 54.187 52.037 0.079 0.000 0.622 244 A CB -0.289 18.702 19.000 -0.015 0.000 0.831 244 A HN 0.354 nan 8.150 nan 0.000 0.444 245 D N 0.000 120.480 120.400 0.134 0.000 2.106 245 D HA -0.194 4.443 4.640 -0.005 0.000 0.191 245 D C 1.787 178.226 176.300 0.232 0.000 0.997 245 D CA 1.719 55.828 54.000 0.181 0.000 0.834 245 D CB -0.809 40.065 40.800 0.123 0.000 0.956 245 D HN 0.703 nan 8.370 nan 0.000 0.448 246 E N 0.452 120.795 120.200 0.237 0.000 2.035 246 E HA -0.179 4.168 4.350 -0.005 0.000 0.204 246 E C 2.451 179.237 176.600 0.310 0.000 1.025 246 E CA 0.833 57.393 56.400 0.266 0.000 0.835 246 E CB -0.324 29.595 29.700 0.366 0.000 0.764 246 E HN 0.194 nan 8.360 nan 0.000 0.457 247 L N 0.489 121.932 121.223 0.367 0.000 1.989 247 L HA -0.209 4.129 4.340 -0.005 0.000 0.211 247 L C 2.493 179.503 176.870 0.233 0.000 1.071 247 L CA 1.434 56.467 54.840 0.322 0.000 0.749 247 L CB -0.592 41.572 42.059 0.176 0.000 0.890 247 L HN 0.463 nan 8.230 nan 0.000 0.431 248 W N 1.022 122.320 121.300 -0.003 0.000 2.305 248 W HA -0.343 4.314 4.660 -0.005 0.000 0.308 248 W C 2.302 178.806 176.519 -0.024 0.000 1.226 248 W CA 2.000 59.284 57.345 -0.100 0.000 1.253 248 W CB -0.272 29.083 29.460 -0.174 0.000 1.146 248 W HN 0.317 nan 8.180 nan 0.000 0.507 249 Q N 0.056 119.773 119.800 -0.139 0.000 2.112 249 Q HA -0.273 4.064 4.340 -0.005 0.000 0.206 249 Q C 2.370 178.259 176.000 -0.185 0.000 0.987 249 Q CA 2.066 57.728 55.803 -0.235 0.000 0.858 249 Q CB -0.392 28.327 28.738 -0.033 0.000 0.905 249 Q HN 0.216 nan 8.270 nan 0.000 0.420 250 L N 0.343 121.559 121.223 -0.012 0.000 1.955 250 L HA -0.201 4.136 4.340 -0.005 0.000 0.213 250 L C 2.061 178.944 176.870 0.023 0.000 1.072 250 L CA 1.747 56.632 54.840 0.075 0.000 0.755 250 L CB -0.661 41.546 42.059 0.247 0.000 0.888 250 L HN 0.291 nan 8.230 nan 0.000 0.432 251 I N -1.231 119.352 120.570 0.023 0.000 2.700 251 I HA -0.260 3.908 4.170 -0.005 0.000 0.261 251 I C 2.145 178.259 176.117 -0.006 0.000 1.219 251 I CA 0.816 62.172 61.300 0.092 0.000 1.463 251 I CB -0.453 37.697 38.000 0.250 0.000 1.092 251 I HN 0.223 nan 8.210 nan 0.000 0.452 252 K N 0.706 120.946 120.400 -0.265 0.000 2.439 252 K HA -0.053 4.264 4.320 -0.005 0.000 0.197 252 K C 1.116 177.670 176.600 -0.077 0.000 1.041 252 K CA 0.024 56.156 56.287 -0.258 0.000 0.970 252 K CB -0.103 32.029 32.500 -0.613 0.000 0.773 252 K HN 0.320 nan 8.250 nan 0.000 0.479 253 N N 1.287 119.960 118.700 -0.045 0.000 2.207 253 N HA -0.119 4.618 4.740 -0.005 0.000 0.223 253 N C 0.910 176.442 175.510 0.037 0.000 1.339 253 N CA 0.708 53.764 53.050 0.010 0.000 0.889 253 N CB 0.630 39.144 38.487 0.045 0.000 1.128 253 N HN 0.159 nan 8.380 nan 0.000 0.456 254 Q N 0.362 120.191 119.800 0.048 0.000 2.226 254 Q HA 0.118 4.455 4.340 -0.005 0.000 0.199 254 Q C 0.405 176.450 176.000 0.075 0.000 0.945 254 Q CA 0.716 56.549 55.803 0.050 0.000 0.861 254 Q CB 0.359 29.124 28.738 0.046 0.000 0.953 254 Q HN 0.420 nan 8.270 nan 0.000 0.490 255 K N 1.036 121.508 120.400 0.121 0.000 2.478 255 K HA 0.251 4.568 4.320 -0.005 0.000 0.205 255 K C -0.386 176.409 176.600 0.324 0.000 1.033 255 K CA -0.022 56.398 56.287 0.222 0.000 1.091 255 K CB 1.331 33.954 32.500 0.206 0.000 0.844 255 K HN -0.010 nan 8.250 nan 0.000 0.507 256 T N 1.913 116.588 114.554 0.202 0.000 2.779 256 T HA 0.138 4.486 4.350 -0.005 0.000 0.296 256 T C -0.546 174.257 174.700 0.171 0.000 0.938 256 T CA 0.230 62.473 62.100 0.238 0.000 1.119 256 T CB 0.150 69.127 68.868 0.183 0.000 0.891 256 T HN 0.150 nan 8.240 nan 0.000 0.526 257 H N 1.022 120.192 119.070 0.167 0.000 2.621 257 H HA 0.583 5.136 4.556 -0.005 0.000 0.360 257 H C 0.105 175.435 175.328 0.002 0.000 1.163 257 H CA -0.392 55.715 56.048 0.097 0.000 1.194 257 H CB 1.502 31.317 29.762 0.089 0.000 1.649 257 H HN 0.448 nan 8.280 nan 0.000 0.532 258 T N 2.205 116.706 114.554 -0.089 0.000 2.841 258 T HA 0.425 4.772 4.350 -0.005 0.000 0.283 258 T C -1.219 173.121 174.700 -0.601 0.000 1.000 258 T CA -0.679 61.250 62.100 -0.285 0.000 0.977 258 T CB 0.551 69.132 68.868 -0.478 0.000 0.979 258 T HN 0.371 nan 8.240 nan 0.000 0.446 259 Y N 2.267 122.471 120.300 -0.160 0.000 2.329 259 Y HA 0.557 5.104 4.550 -0.005 0.000 0.328 259 Y C -0.081 175.752 175.900 -0.112 0.000 0.992 259 Y CA -1.070 56.971 58.100 -0.098 0.000 1.151 259 Y CB 1.140 39.594 38.460 -0.011 0.000 1.150 259 Y HN 0.418 nan 8.280 nan 0.000 0.450 260 I N 3.462 124.018 120.570 -0.025 0.000 2.433 260 I HA 0.537 4.704 4.170 -0.005 0.000 0.292 260 I C -0.561 175.592 176.117 0.060 0.000 1.001 260 I CA -0.683 60.617 61.300 0.000 0.000 1.119 260 I CB 1.603 39.575 38.000 -0.047 0.000 1.289 260 I HN 0.634 nan 8.210 nan 0.000 0.438 261 C N 4.319 123.655 119.300 0.060 0.000 3.173 261 C HA 0.957 5.414 4.460 -0.005 0.000 0.310 261 C C 0.070 175.051 174.990 -0.015 0.000 1.306 261 C CA 0.633 59.675 59.018 0.041 0.000 1.426 261 C CB 1.233 29.027 27.740 0.089 0.000 1.800 261 C HN 1.169 nan 8.230 nan 0.000 0.470 262 G N 2.582 111.274 108.800 -0.179 0.000 2.343 262 G HA2 0.171 4.128 3.960 -0.005 0.000 0.465 262 G HA3 0.171 4.128 3.960 -0.005 0.000 0.465 262 G C -1.600 172.949 174.900 -0.584 0.000 1.282 262 G CA -0.649 44.274 45.100 -0.295 0.000 0.996 262 G HN 0.974 nan 8.290 nan 0.000 0.521 263 L N 1.016 122.000 121.223 -0.399 0.000 2.456 263 L HA 0.323 4.660 4.340 -0.005 0.000 0.272 263 L C 1.721 178.481 176.870 -0.184 0.000 1.189 263 L CA -0.490 54.153 54.840 -0.328 0.000 0.846 263 L CB 0.400 42.405 42.059 -0.091 0.000 1.111 263 L HN 0.481 nan 8.230 nan 0.000 0.475 264 R N 1.825 122.245 120.500 -0.133 0.000 2.640 264 R HA 0.103 4.440 4.340 -0.005 0.000 0.270 264 R C 0.905 177.184 176.300 -0.035 0.000 1.024 264 R CA 1.038 57.102 56.100 -0.061 0.000 1.085 264 R CB 0.180 30.466 30.300 -0.022 0.000 0.963 264 R HN 0.978 nan 8.270 nan 0.000 0.426 265 G N 1.888 110.679 108.800 -0.015 0.000 2.168 265 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.197 265 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.197 265 G C 0.645 175.545 174.900 -0.000 0.000 0.997 265 G CA 0.337 45.431 45.100 -0.009 0.000 0.658 265 G HN 0.633 nan 8.290 nan 0.000 0.513 266 M N -0.390 119.218 119.600 0.014 0.000 2.510 266 M HA 0.380 4.858 4.480 -0.005 0.000 0.256 266 M C 1.728 178.076 176.300 0.079 0.000 1.132 266 M CA 1.585 56.909 55.300 0.040 0.000 1.105 266 M CB -0.426 32.199 32.600 0.041 0.000 1.375 266 M HN 0.261 nan 8.290 nan 0.000 0.477 267 E N 1.007 121.263 120.200 0.093 0.000 2.318 267 E HA -0.016 4.332 4.350 -0.005 0.000 0.193 267 E C 1.250 177.944 176.600 0.156 0.000 0.998 267 E CA 0.549 57.044 56.400 0.159 0.000 0.859 267 E CB -0.084 29.719 29.700 0.172 0.000 0.812 267 E HN 0.480 nan 8.360 nan 0.000 0.492 268 E N 1.462 121.720 120.200 0.097 0.000 2.076 268 E HA -0.026 4.321 4.350 -0.005 0.000 0.190 268 E C 2.186 178.833 176.600 0.079 0.000 0.979 268 E CA 1.232 57.680 56.400 0.080 0.000 0.807 268 E CB -0.537 29.187 29.700 0.040 0.000 0.761 268 E HN 0.382 nan 8.360 nan 0.000 0.454 269 G N 0.401 109.237 108.800 0.061 0.000 2.432 269 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.219 269 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.219 269 G C 1.581 176.526 174.900 0.075 0.000 1.135 269 G CA 0.680 45.811 45.100 0.051 0.000 0.767 269 G HN 0.171 nan 8.290 nan 0.000 0.550 270 I N 0.421 121.063 120.570 0.120 0.000 2.480 270 I HA -0.005 4.162 4.170 -0.005 0.000 0.251 270 I C 2.103 178.319 176.117 0.164 0.000 1.124 270 I CA 0.688 62.074 61.300 0.144 0.000 1.444 270 I CB 0.024 38.150 38.000 0.210 0.000 1.098 270 I HN 0.035 nan 8.210 nan 0.000 0.428 271 D N 1.095 121.652 120.400 0.261 0.000 2.144 271 D HA -0.150 4.487 4.640 -0.005 0.000 0.199 271 D C 2.256 178.691 176.300 0.225 0.000 0.984 271 D CA 1.491 55.741 54.000 0.416 0.000 0.834 271 D CB 0.094 41.118 40.800 0.374 0.000 0.955 271 D HN 0.360 nan 8.370 nan 0.000 0.465 272 A N 1.480 124.368 122.820 0.113 0.000 1.902 272 A HA -0.055 4.262 4.320 -0.005 0.000 0.217 272 A C 2.343 179.905 177.584 -0.037 0.000 1.181 272 A CA 1.958 54.020 52.037 0.042 0.000 0.623 272 A CB -0.559 18.458 19.000 0.029 0.000 0.818 272 A HN 0.241 nan 8.150 nan 0.000 0.443 273 A N 0.115 122.903 122.820 -0.054 0.000 1.828 273 A HA -0.089 4.229 4.320 -0.005 0.000 0.215 273 A C 2.135 179.578 177.584 -0.235 0.000 1.203 273 A CA 1.577 53.552 52.037 -0.103 0.000 0.614 273 A CB -0.923 18.043 19.000 -0.057 0.000 0.844 273 A HN 0.472 nan 8.150 nan 0.000 0.445 274 L N -0.185 120.803 121.223 -0.393 0.000 2.081 274 L HA -0.228 4.109 4.340 -0.005 0.000 0.212 274 L C 2.862 179.255 176.870 -0.796 0.000 1.080 274 L CA 1.468 55.862 54.840 -0.743 0.000 0.754 274 L CB -0.664 40.559 42.059 -1.394 0.000 0.893 274 L HN 0.371 nan 8.230 nan 0.000 0.433 275 S N -0.078 115.313 115.700 -0.516 0.000 2.353 275 S HA -0.233 4.235 4.470 -0.005 0.000 0.222 275 S C 2.204 176.654 174.600 -0.250 0.000 1.035 275 S CA 1.498 59.584 58.200 -0.189 0.000 1.025 275 S CB -0.323 62.907 63.200 0.048 0.000 0.902 275 S HN 0.539 nan 8.310 nan 0.000 0.440 276 A N 1.256 123.951 122.820 -0.208 0.000 1.873 276 A HA 0.146 4.463 4.320 -0.005 0.000 0.215 276 A C 2.309 179.750 177.584 -0.239 0.000 1.186 276 A CA 1.724 53.656 52.037 -0.174 0.000 0.616 276 A CB -1.038 17.892 19.000 -0.116 0.000 0.823 276 A HN 0.534 nan 8.150 nan 0.000 0.442 277 A N -0.685 121.953 122.820 -0.304 0.000 2.066 277 A HA 0.308 4.626 4.320 -0.005 0.000 0.218 277 A C 2.290 179.514 177.584 -0.599 0.000 1.157 277 A CA 1.714 53.555 52.037 -0.325 0.000 0.670 277 A CB -0.579 18.281 19.000 -0.233 0.000 0.804 277 A HN 0.932 nan 8.150 nan 0.000 0.453 278 A N -0.538 121.742 122.820 -0.901 0.000 1.984 278 A HA 0.440 4.757 4.320 -0.005 0.000 0.214 278 A C 2.354 179.566 177.584 -0.620 0.000 1.173 278 A CA 1.216 52.432 52.037 -1.368 0.000 0.673 278 A CB -0.706 17.158 19.000 -1.894 0.000 0.830 278 A HN 0.878 nan 8.150 nan 0.000 0.453 279 A N 0.533 123.122 122.820 -0.385 0.000 1.972 279 A HA -0.134 4.184 4.320 -0.005 0.000 0.219 279 A C 2.026 179.524 177.584 -0.143 0.000 1.169 279 A CA 1.601 53.520 52.037 -0.198 0.000 0.635 279 A CB -0.383 18.536 19.000 -0.136 0.000 0.810 279 A HN 0.485 nan 8.150 nan 0.000 0.446 280 K N -0.210 120.092 120.400 -0.162 0.000 2.063 280 K HA -0.169 4.148 4.320 -0.005 0.000 0.208 280 K C 1.291 177.859 176.600 -0.052 0.000 1.048 280 K CA 1.599 57.830 56.287 -0.093 0.000 0.928 280 K CB -0.167 32.281 32.500 -0.087 0.000 0.713 280 K HN 0.555 nan 8.250 nan 0.000 0.442 281 E N 0.173 120.338 120.200 -0.058 0.000 2.463 281 E HA 0.047 4.394 4.350 -0.005 0.000 0.191 281 E C -0.198 176.414 176.600 0.021 0.000 1.083 281 E CA -0.103 56.314 56.400 0.028 0.000 0.872 281 E CB 0.103 29.892 29.700 0.149 0.000 0.966 281 E HN 0.420 nan 8.360 nan 0.000 0.491 282 G N 0.726 109.510 108.800 -0.027 0.000 2.487 282 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.243 282 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.243 282 G C -0.479 174.427 174.900 0.011 0.000 0.918 282 G CA 0.203 45.297 45.100 -0.009 0.000 1.260 282 G HN 0.214 nan 8.290 nan 0.000 0.408 283 V N 2.109 122.007 119.914 -0.027 0.000 2.971 283 V HA 0.605 4.722 4.120 -0.005 0.000 0.281 283 V C 0.395 176.488 176.094 -0.001 0.000 1.470 283 V CA -0.277 62.038 62.300 0.025 0.000 0.966 283 V CB 2.401 34.278 31.823 0.090 0.000 1.156 283 V HN 1.518 nan 8.190 nan 0.000 0.441 284 T N 1.968 116.553 114.554 0.051 0.000 2.743 284 T HA 0.098 4.446 4.350 -0.005 0.000 0.290 284 T C 1.029 175.791 174.700 0.103 0.000 0.908 284 T CA -0.128 61.999 62.100 0.045 0.000 1.092 284 T CB 0.368 69.246 68.868 0.017 0.000 0.882 284 T HN 0.916 nan 8.240 nan 0.000 0.531 285 W N 3.306 124.532 121.300 -0.123 0.000 2.392 285 W HA -0.208 4.450 4.660 -0.004 0.000 0.279 285 W C 1.176 177.650 176.519 -0.075 0.000 1.225 285 W CA 0.787 58.056 57.345 -0.128 0.000 1.233 285 W CB -0.213 29.116 29.460 -0.219 0.000 1.122 285 W HN 0.696 nan 8.180 nan 0.000 0.561 286 S N 0.874 116.418 115.700 -0.260 0.000 2.368 286 S HA -0.202 4.265 4.470 -0.005 0.000 0.224 286 S C 1.052 175.464 174.600 -0.315 0.000 1.029 286 S CA 1.870 59.848 58.200 -0.370 0.000 0.988 286 S CB -0.496 62.594 63.200 -0.183 0.000 0.838 286 S HN 0.216 nan 8.310 nan 0.000 0.462 287 D N -0.038 120.267 120.400 -0.159 0.000 2.103 287 D HA -0.017 4.621 4.640 -0.005 0.000 0.199 287 D C 1.641 177.872 176.300 -0.116 0.000 0.978 287 D CA 0.801 54.734 54.000 -0.111 0.000 0.829 287 D CB -0.278 40.504 40.800 -0.030 0.000 0.981 287 D HN 0.398 nan 8.370 nan 0.000 0.464 288 Y N 1.176 121.386 120.300 -0.149 0.000 2.145 288 Y HA -0.225 4.323 4.550 -0.004 0.000 0.286 288 Y C 2.430 178.136 175.900 -0.324 0.000 1.145 288 Y CA 1.821 59.881 58.100 -0.067 0.000 1.148 288 Y CB 0.032 38.649 38.460 0.262 0.000 0.981 288 Y HN -0.035 nan 8.280 nan 0.000 0.507 289 Q N 0.162 119.559 119.800 -0.673 0.000 2.119 289 Q HA -0.230 4.108 4.340 -0.005 0.000 0.201 289 Q C 2.107 177.741 176.000 -0.611 0.000 0.972 289 Q CA 1.462 56.609 55.803 -1.094 0.000 0.847 289 Q CB -0.078 27.450 28.738 -2.017 0.000 0.903 289 Q HN 0.369 nan 8.270 nan 0.000 0.433 290 K N 0.128 120.256 120.400 -0.452 0.000 2.160 290 K HA -0.170 4.147 4.320 -0.005 0.000 0.206 290 K C 1.042 177.509 176.600 -0.222 0.000 1.047 290 K CA 1.706 57.823 56.287 -0.284 0.000 0.930 290 K CB 0.190 32.563 32.500 -0.211 0.000 0.720 290 K HN 0.226 nan 8.250 nan 0.000 0.450 291 D N -0.779 119.475 120.400 -0.242 0.000 2.389 291 D HA 0.072 4.709 4.640 -0.005 0.000 0.206 291 D C 1.282 177.469 176.300 -0.188 0.000 1.055 291 D CA 0.319 54.200 54.000 -0.199 0.000 0.856 291 D CB 0.418 41.085 40.800 -0.221 0.000 0.957 291 D HN 0.117 nan 8.370 nan 0.000 0.509 292 L N 0.209 121.310 121.223 -0.205 0.000 2.446 292 L HA 0.038 4.375 4.340 -0.005 0.000 0.219 292 L C 1.925 178.754 176.870 -0.069 0.000 1.116 292 L CA 0.613 55.379 54.840 -0.123 0.000 0.844 292 L CB 0.185 42.217 42.059 -0.044 0.000 0.970 292 L HN -0.138 nan 8.230 nan 0.000 0.457 293 K N 0.312 120.665 120.400 -0.078 0.000 2.103 293 K HA -0.129 4.189 4.320 -0.005 0.000 0.204 293 K C 2.000 178.570 176.600 -0.051 0.000 1.052 293 K CA 1.095 57.355 56.287 -0.044 0.000 0.945 293 K CB 0.016 32.498 32.500 -0.029 0.000 0.722 293 K HN 0.147 nan 8.250 nan 0.000 0.443 294 K N 0.676 121.040 120.400 -0.060 0.000 2.057 294 K HA -0.067 4.250 4.320 -0.005 0.000 0.207 294 K C 2.031 178.613 176.600 -0.029 0.000 1.049 294 K CA 1.405 57.667 56.287 -0.042 0.000 0.931 294 K CB -0.136 32.332 32.500 -0.053 0.000 0.714 294 K HN 0.119 nan 8.250 nan 0.000 0.440 295 A N 0.438 123.229 122.820 -0.048 0.000 2.239 295 A HA 0.151 4.468 4.320 -0.005 0.000 0.209 295 A C 1.363 178.945 177.584 -0.004 0.000 1.171 295 A CA 0.826 52.845 52.037 -0.030 0.000 0.768 295 A CB -0.610 18.353 19.000 -0.062 0.000 0.790 295 A HN 0.444 nan 8.150 nan 0.000 0.478 296 G N -0.941 107.844 108.800 -0.025 0.000 2.160 296 G HA2 -0.272 3.686 3.960 -0.005 0.000 0.251 296 G HA3 -0.272 3.686 3.960 -0.005 0.000 0.251 296 G C 0.848 175.712 174.900 -0.061 0.000 1.008 296 G CA 0.554 45.655 45.100 0.002 0.000 0.724 296 G HN 0.518 nan 8.290 nan 0.000 0.514 297 R N -1.512 118.857 120.500 -0.218 0.000 2.308 297 R HA 0.140 4.478 4.340 -0.005 0.000 0.202 297 R C 0.293 176.467 176.300 -0.210 0.000 0.898 297 R CA -0.116 55.753 56.100 -0.385 0.000 1.046 297 R CB 0.429 30.487 30.300 -0.404 0.000 1.026 297 R HN 0.472 nan 8.270 nan 0.000 0.512 298 W N 1.517 122.519 121.300 -0.496 0.000 2.411 298 W HA 0.279 4.936 4.660 -0.005 0.000 0.317 298 W C -1.474 174.752 176.519 -0.488 0.000 1.030 298 W CA -0.475 56.668 57.345 -0.337 0.000 1.239 298 W CB 0.894 30.275 29.460 -0.132 0.000 1.304 298 W HN 0.069 nan 8.180 nan 0.000 0.437 299 H N 3.369 122.147 119.070 -0.486 0.000 2.708 299 H HA 0.403 4.956 4.556 -0.005 0.000 0.320 299 H C -0.490 174.705 175.328 -0.222 0.000 0.991 299 H CA -0.512 55.380 56.048 -0.260 0.000 1.243 299 H CB 1.750 31.337 29.762 -0.292 0.000 1.446 299 H HN 0.006 nan 8.280 nan 0.000 0.502 300 V N 2.572 122.512 119.914 0.043 0.000 2.487 300 V HA 0.342 4.460 4.120 -0.005 0.000 0.298 300 V C -0.065 176.099 176.094 0.117 0.000 1.028 300 V CA -0.820 61.520 62.300 0.067 0.000 0.860 300 V CB 1.782 33.686 31.823 0.135 0.000 0.991 300 V HN 0.834 nan 8.190 nan 0.000 0.427 301 E N 3.609 123.877 120.200 0.114 0.000 2.373 301 E HA 0.529 4.876 4.350 -0.005 0.000 0.251 301 E C -0.841 175.807 176.600 0.079 0.000 0.923 301 E CA -0.379 56.097 56.400 0.126 0.000 0.798 301 E CB 1.529 31.327 29.700 0.163 0.000 1.303 301 E HN 0.861 nan 8.360 nan 0.000 0.412 302 T N 1.528 116.109 114.554 0.045 0.000 2.841 302 T HA 0.571 4.918 4.350 -0.005 0.000 0.285 302 T C -0.568 174.110 174.700 -0.037 0.000 0.991 302 T CA -0.664 61.380 62.100 -0.095 0.000 0.966 302 T CB 0.490 69.321 68.868 -0.061 0.000 0.962 302 T HN 0.369 nan 8.240 nan 0.000 0.438 303 Y N 0.000 120.318 120.300 0.031 0.000 2.660 303 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 303 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 303 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758