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 3k8z_1_F DATA FIRST_RESID 17 DATA SEQUENCE VLKSTQTVIH KALEKLGYPE EVYELLKEPM RLLTVKIPVR MDDGSVKIFT DATA SEQUENCE GYRAHNDSVG PTKGGIRFHP NVTEKEVKAL SIWMSLKCGI IDLPYGGGKG DATA SEQUENCE GIVCDPRDMS FRELERLSRG YVRAISQIVG PTKDVPAPDV FTNSQIMAWM DATA SEQUENCE MDEYSRIDEF NSPGFITGKP LVLGGSHGRE SATAKGVTIC IKEAAKKRGI DATA SEQUENCE DIKGARVVVQ GFGNAGSYLA KFMHDAGAKV VGISDAYGGL YDPEGLDIDY DATA SEQUENCE LLDRRDSFGT VTKLFNDTIT NQELLELDCD ILVPAAIENQ ITEENAHNIR DATA SEQUENCE AKIVVEAANG PTTLEGTKIL SDRDILLVPD VLASAGGVTV SYFEWVQNNQ DATA SEQUENCE GFYWSEEEVE EKLEKMMVKS FNNIYEMANN RRIDMRLAAY MVGVRKMAEA DATA SEQUENCE SRFRGWI 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.105 176.094 0.018 0.000 1.182 17 V CA 0.000 62.348 62.300 0.080 0.000 1.235 17 V CB 0.000 31.869 31.823 0.077 0.000 1.184 18 L N 1.327 122.513 121.223 -0.062 0.000 2.056 18 L HA 0.101 4.442 4.340 0.002 0.000 0.207 18 L C 2.271 179.105 176.870 -0.061 0.000 1.078 18 L CA 2.818 57.578 54.840 -0.133 0.000 0.749 18 L CB -0.682 41.297 42.059 -0.134 0.000 0.901 18 L HN 0.427 nan 8.230 nan 0.000 0.433 19 K N -0.825 119.562 120.400 -0.021 0.000 2.044 19 K HA -0.166 4.155 4.320 0.002 0.000 0.210 19 K C 2.162 178.778 176.600 0.026 0.000 1.049 19 K CA 1.909 58.200 56.287 0.005 0.000 0.927 19 K CB -0.230 32.271 32.500 0.003 0.000 0.713 19 K HN 0.378 nan 8.250 nan 0.000 0.443 20 S N -0.287 115.435 115.700 0.037 0.000 2.356 20 S HA -0.128 4.343 4.470 0.002 0.000 0.223 20 S C 1.839 176.493 174.600 0.089 0.000 1.032 20 S CA 1.788 60.024 58.200 0.060 0.000 1.005 20 S CB -0.404 62.849 63.200 0.088 0.000 0.867 20 S HN 0.436 nan 8.310 nan 0.000 0.449 21 T N 2.324 116.941 114.554 0.106 0.000 2.803 21 T HA -0.160 4.191 4.350 0.002 0.000 0.269 21 T C 1.808 176.620 174.700 0.187 0.000 1.052 21 T CA 1.290 63.486 62.100 0.161 0.000 1.136 21 T CB -0.274 68.460 68.868 -0.222 0.000 0.864 21 T HN 0.475 nan 8.240 nan 0.000 0.467 22 Q N 0.117 119.994 119.800 0.129 0.000 2.137 22 Q HA -0.028 4.313 4.340 0.002 0.000 0.198 22 Q C 2.640 178.793 176.000 0.255 0.000 0.960 22 Q CA 1.226 57.177 55.803 0.248 0.000 0.847 22 Q CB -0.180 28.694 28.738 0.227 0.000 0.915 22 Q HN 0.448 nan 8.270 nan 0.000 0.448 23 T N 0.469 115.084 114.554 0.103 0.000 2.708 23 T HA -0.122 4.228 4.350 0.002 0.000 0.266 23 T C 1.986 176.708 174.700 0.038 0.000 1.037 23 T CA 1.417 63.533 62.100 0.026 0.000 1.146 23 T CB -0.207 68.650 68.868 -0.018 0.000 0.865 23 T HN 0.054 nan 8.240 nan 0.000 0.435 24 V N 1.324 121.222 119.914 -0.027 0.000 2.427 24 V HA -0.063 4.058 4.120 0.002 0.000 0.248 24 V C 2.387 178.483 176.094 0.003 0.000 1.051 24 V CA 1.163 63.351 62.300 -0.187 0.000 1.048 24 V CB -0.644 30.774 31.823 -0.675 0.000 0.666 24 V HN 0.488 nan 8.190 nan 0.000 0.456 25 I N -0.512 120.214 120.570 0.260 0.000 2.252 25 I HA -0.233 3.938 4.170 0.002 0.000 0.245 25 I C 2.589 178.889 176.117 0.305 0.000 1.102 25 I CA 1.721 63.264 61.300 0.405 0.000 1.385 25 I CB -0.699 37.542 38.000 0.401 0.000 1.064 25 I HN 0.434 nan 8.210 nan 0.000 0.414 26 H N 1.860 121.037 119.070 0.179 0.000 2.290 26 H HA -0.233 4.324 4.556 0.002 0.000 0.298 26 H C 2.209 177.520 175.328 -0.029 0.000 1.087 26 H CA 2.186 58.197 56.048 -0.061 0.000 1.291 26 H CB 0.161 29.627 29.762 -0.493 0.000 1.369 26 H HN 0.057 nan 8.280 nan 0.000 0.492 27 K N 0.969 121.423 120.400 0.091 0.000 2.009 27 K HA -0.096 4.225 4.320 0.002 0.000 0.210 27 K C 2.324 178.934 176.600 0.018 0.000 1.049 27 K CA 1.741 58.049 56.287 0.036 0.000 0.929 27 K CB -0.881 31.630 32.500 0.019 0.000 0.714 27 K HN 0.309 nan 8.250 nan 0.000 0.440 28 A N 0.828 123.688 122.820 0.066 0.000 1.842 28 A HA -0.200 4.121 4.320 0.002 0.000 0.217 28 A C 2.062 179.707 177.584 0.102 0.000 1.206 28 A CA 2.008 54.110 52.037 0.109 0.000 0.630 28 A CB -1.110 18.017 19.000 0.212 0.000 0.839 28 A HN 0.304 nan 8.150 nan 0.000 0.447 29 L N 0.004 121.288 121.223 0.102 0.000 1.991 29 L HA -0.280 4.061 4.340 0.002 0.000 0.221 29 L C 2.563 179.509 176.870 0.126 0.000 1.079 29 L CA 2.607 57.522 54.840 0.124 0.000 0.778 29 L CB -1.222 40.866 42.059 0.048 0.000 0.893 29 L HN 0.732 nan 8.230 nan 0.000 0.437 30 E N -0.529 119.638 120.200 -0.055 0.000 2.058 30 E HA -0.318 4.033 4.350 0.002 0.000 0.194 30 E C 2.213 178.802 176.600 -0.019 0.000 0.997 30 E CA 1.619 57.972 56.400 -0.078 0.000 0.801 30 E CB -0.056 29.536 29.700 -0.180 0.000 0.746 30 E HN 0.240 nan 8.360 nan 0.000 0.450 31 K N 0.199 120.597 120.400 -0.003 0.000 2.218 31 K HA -0.136 4.185 4.320 0.002 0.000 0.205 31 K C 1.726 178.327 176.600 0.000 0.000 1.046 31 K CA 0.963 57.250 56.287 0.001 0.000 0.933 31 K CB -0.117 32.390 32.500 0.012 0.000 0.728 31 K HN 0.162 nan 8.250 nan 0.000 0.454 32 L N -0.816 120.426 121.223 0.031 0.000 2.591 32 L HA 0.253 4.594 4.340 0.002 0.000 0.228 32 L C 1.006 177.772 176.870 -0.172 0.000 1.133 32 L CA 0.801 55.632 54.840 -0.016 0.000 0.880 32 L CB 0.180 42.313 42.059 0.122 0.000 1.033 32 L HN 0.388 nan 8.230 nan 0.000 0.450 33 G N -1.681 107.052 108.800 -0.112 0.000 2.171 33 G HA2 -0.321 3.640 3.960 0.002 0.000 0.238 33 G HA3 -0.321 3.640 3.960 0.002 0.000 0.238 33 G C -0.132 174.648 174.900 -0.199 0.000 1.039 33 G CA -0.488 44.522 45.100 -0.150 0.000 0.759 33 G HN 0.168 nan 8.290 nan 0.000 0.501 34 Y N 0.153 120.428 120.300 -0.041 0.000 2.301 34 Y HA 0.500 5.051 4.550 0.002 0.000 0.325 34 Y C -1.262 174.619 175.900 -0.032 0.000 1.203 34 Y CA -2.019 56.061 58.100 -0.033 0.000 1.255 34 Y CB 0.709 39.156 38.460 -0.023 0.000 1.232 34 Y HN 0.052 nan 8.280 nan 0.000 0.501 35 P HA -0.021 nan 4.420 nan 0.000 0.267 35 P C 0.444 177.810 177.300 0.111 0.000 1.200 35 P CA 0.032 63.197 63.100 0.108 0.000 0.772 35 P CB 0.811 32.572 31.700 0.102 0.000 0.855 36 E N 1.891 122.145 120.200 0.091 0.000 2.171 36 E HA -0.258 4.093 4.350 0.002 0.000 0.197 36 E C 1.309 178.007 176.600 0.164 0.000 0.997 36 E CA 1.740 58.215 56.400 0.125 0.000 0.810 36 E CB -0.305 29.473 29.700 0.129 0.000 0.738 36 E HN 0.545 nan 8.360 nan 0.000 0.467 37 E N -0.524 119.747 120.200 0.118 0.000 2.160 37 E HA -0.192 4.159 4.350 0.002 0.000 0.195 37 E C 2.094 178.743 176.600 0.082 0.000 0.991 37 E CA 1.417 57.876 56.400 0.098 0.000 0.810 37 E CB -0.191 29.555 29.700 0.076 0.000 0.742 37 E HN 0.164 nan 8.360 nan 0.000 0.466 38 V N 0.939 120.896 119.914 0.071 0.000 2.358 38 V HA -0.272 3.849 4.120 0.002 0.000 0.246 38 V C 2.154 178.258 176.094 0.017 0.000 1.047 38 V CA 1.892 64.189 62.300 -0.004 0.000 1.035 38 V CB -0.683 31.058 31.823 -0.136 0.000 0.658 38 V HN 0.312 nan 8.190 nan 0.000 0.452 39 Y N 1.380 121.670 120.300 -0.016 0.000 2.097 39 Y HA -0.239 4.312 4.550 0.002 0.000 0.282 39 Y C 2.661 178.589 175.900 0.046 0.000 1.152 39 Y CA 2.036 60.152 58.100 0.027 0.000 1.136 39 Y CB -0.133 38.388 38.460 0.101 0.000 0.975 39 Y HN 0.199 nan 8.280 nan 0.000 0.498 40 E N 0.410 120.610 120.200 -0.000 0.000 2.097 40 E HA -0.253 4.098 4.350 0.002 0.000 0.196 40 E C 2.139 178.648 176.600 -0.152 0.000 1.000 40 E CA 1.558 57.900 56.400 -0.096 0.000 0.804 40 E CB -0.713 29.020 29.700 0.055 0.000 0.740 40 E HN 0.542 nan 8.360 nan 0.000 0.454 41 L N 0.280 121.455 121.223 -0.080 0.000 2.072 41 L HA -0.057 4.284 4.340 0.002 0.000 0.205 41 L C 2.176 178.997 176.870 -0.083 0.000 1.079 41 L CA 1.305 56.118 54.840 -0.046 0.000 0.752 41 L CB -0.214 41.864 42.059 0.032 0.000 0.906 41 L HN 0.041 nan 8.230 nan 0.000 0.436 42 L N -0.243 120.903 121.223 -0.128 0.000 2.341 42 L HA -0.061 4.280 4.340 0.002 0.000 0.214 42 L C 2.355 179.107 176.870 -0.198 0.000 1.115 42 L CA 0.799 55.566 54.840 -0.122 0.000 0.820 42 L CB -0.651 41.354 42.059 -0.090 0.000 0.944 42 L HN 0.370 nan 8.230 nan 0.000 0.452 43 K N 1.346 121.516 120.400 -0.383 0.000 2.442 43 K HA -0.135 4.186 4.320 0.002 0.000 0.199 43 K C 0.546 177.001 176.600 -0.243 0.000 1.044 43 K CA 1.024 57.039 56.287 -0.453 0.000 0.941 43 K CB 0.138 32.103 32.500 -0.892 0.000 0.759 43 K HN 0.315 nan 8.250 nan 0.000 0.472 44 E N 0.512 120.601 120.200 -0.185 0.000 2.375 44 E HA 0.279 4.630 4.350 0.002 0.000 0.280 44 E C -2.861 173.680 176.600 -0.098 0.000 0.972 44 E CA -2.529 53.790 56.400 -0.135 0.000 0.782 44 E CB 1.894 31.522 29.700 -0.121 0.000 1.229 44 E HN -0.133 nan 8.360 nan 0.000 0.439 45 P HA 0.005 nan 4.420 nan 0.000 0.268 45 P C 0.323 177.598 177.300 -0.041 0.000 1.204 45 P CA 0.226 63.298 63.100 -0.047 0.000 0.768 45 P CB 0.606 32.279 31.700 -0.046 0.000 0.842 46 M N 1.434 121.023 119.600 -0.019 0.000 2.394 46 M HA -0.041 4.440 4.480 0.002 0.000 0.264 46 M C 1.207 177.483 176.300 -0.040 0.000 1.073 46 M CA 1.481 56.755 55.300 -0.044 0.000 1.111 46 M CB -0.080 32.481 32.600 -0.066 0.000 1.401 46 M HN 0.309 nan 8.290 nan 0.000 0.448 47 R N 0.852 121.342 120.500 -0.016 0.000 2.510 47 R HA 0.501 4.842 4.340 0.002 0.000 0.294 47 R C -2.031 174.195 176.300 -0.123 0.000 1.056 47 R CA -0.385 55.685 56.100 -0.049 0.000 0.918 47 R CB 1.788 32.099 30.300 0.019 0.000 1.187 47 R HN 0.103 nan 8.270 nan 0.000 0.437 48 L N 5.196 126.361 121.223 -0.097 0.000 2.349 48 L HA 0.506 4.847 4.340 0.002 0.000 0.278 48 L C -1.615 175.220 176.870 -0.059 0.000 0.996 48 L CA -0.827 53.962 54.840 -0.085 0.000 0.825 48 L CB 1.503 43.540 42.059 -0.038 0.000 1.243 48 L HN 0.536 nan 8.230 nan 0.000 0.412 49 L N 5.043 126.223 121.223 -0.072 0.000 2.280 49 L HA 0.608 4.949 4.340 0.002 0.000 0.287 49 L C -0.195 176.690 176.870 0.026 0.000 1.023 49 L CA 0.262 55.076 54.840 -0.044 0.000 0.819 49 L CB 1.580 43.582 42.059 -0.095 0.000 1.212 49 L HN 0.714 nan 8.230 nan 0.000 0.420 50 T N 4.851 119.423 114.554 0.031 0.000 2.823 50 T HA 0.777 5.128 4.350 0.002 0.000 0.279 50 T C -0.718 173.932 174.700 -0.083 0.000 0.998 50 T CA -0.194 61.895 62.100 -0.018 0.000 0.994 50 T CB 1.142 70.053 68.868 0.072 0.000 0.960 50 T HN 0.755 nan 8.240 nan 0.000 0.448 51 V N 1.534 121.363 119.914 -0.142 0.000 2.925 51 V HA 0.786 4.907 4.120 0.002 0.000 0.311 51 V C -1.177 174.862 176.094 -0.092 0.000 1.104 51 V CA -1.227 61.017 62.300 -0.093 0.000 0.954 51 V CB 2.169 33.947 31.823 -0.076 0.000 1.022 51 V HN 0.801 nan 8.190 nan 0.000 0.427 52 K N 3.946 124.312 120.400 -0.057 0.000 2.235 52 K HA 0.667 4.988 4.320 0.002 0.000 0.266 52 K C -1.016 175.579 176.600 -0.007 0.000 0.980 52 K CA -0.312 55.951 56.287 -0.040 0.000 0.849 52 K CB 2.125 34.598 32.500 -0.044 0.000 1.098 52 K HN 0.814 nan 8.250 nan 0.000 0.445 53 I N 5.014 125.604 120.570 0.033 0.000 2.437 53 I HA 0.209 4.380 4.170 0.002 0.000 0.279 53 I C -2.357 173.815 176.117 0.092 0.000 1.028 53 I CA -2.348 58.994 61.300 0.070 0.000 1.142 53 I CB 1.848 39.916 38.000 0.114 0.000 1.266 53 I HN 0.136 nan 8.210 nan 0.000 0.461 54 P HA 0.169 nan 4.420 nan 0.000 0.276 54 P C -0.725 176.615 177.300 0.066 0.000 1.235 54 P CA -0.145 62.970 63.100 0.024 0.000 0.772 54 P CB 1.046 32.745 31.700 -0.001 0.000 0.871 55 V N 5.387 125.354 119.914 0.089 0.000 2.482 55 V HA 0.294 4.415 4.120 0.002 0.000 0.295 55 V C 0.448 176.586 176.094 0.073 0.000 1.026 55 V CA -0.770 61.608 62.300 0.130 0.000 0.856 55 V CB 1.556 33.580 31.823 0.336 0.000 1.001 55 V HN 0.432 nan 8.190 nan 0.000 0.424 56 R N 5.276 125.798 120.500 0.036 0.000 2.446 56 R HA 0.285 4.626 4.340 0.002 0.000 0.325 56 R C -0.166 176.153 176.300 0.032 0.000 0.997 56 R CA -0.058 56.054 56.100 0.019 0.000 1.010 56 R CB 0.225 30.526 30.300 0.002 0.000 0.946 56 R HN 0.503 nan 8.270 nan 0.000 0.422 57 M N 1.959 121.579 119.600 0.034 0.000 2.288 57 M HA 0.066 4.547 4.480 0.002 0.000 0.334 57 M C 0.975 177.291 176.300 0.027 0.000 1.150 57 M CA -0.314 55.012 55.300 0.044 0.000 1.118 57 M CB 0.983 33.609 32.600 0.043 0.000 1.501 57 M HN 0.450 nan 8.290 nan 0.000 0.462 58 D N 1.409 121.828 120.400 0.032 0.000 2.182 58 D HA -0.174 4.467 4.640 0.002 0.000 0.201 58 D C 0.921 177.233 176.300 0.020 0.000 0.986 58 D CA 1.447 55.463 54.000 0.026 0.000 0.847 58 D CB -0.184 40.636 40.800 0.035 0.000 0.942 58 D HN 0.633 nan 8.370 nan 0.000 0.467 59 D N -0.711 119.701 120.400 0.019 0.000 2.338 59 D HA 0.085 4.726 4.640 0.002 0.000 0.239 59 D C 1.489 177.793 176.300 0.006 0.000 1.095 59 D CA 0.722 54.730 54.000 0.012 0.000 0.888 59 D CB -0.424 40.383 40.800 0.011 0.000 0.899 59 D HN 0.213 nan 8.370 nan 0.000 0.525 60 G N -0.161 108.642 108.800 0.006 0.000 2.184 60 G HA2 -0.317 3.644 3.960 0.002 0.000 0.264 60 G HA3 -0.317 3.644 3.960 0.002 0.000 0.264 60 G C 0.480 175.377 174.900 -0.004 0.000 0.975 60 G CA 0.710 45.810 45.100 0.001 0.000 0.642 60 G HN 0.880 nan 8.290 nan 0.000 0.536 61 S N -1.273 114.424 115.700 -0.005 0.000 2.686 61 S HA 0.787 5.258 4.470 0.002 0.000 0.270 61 S C -0.102 174.487 174.600 -0.018 0.000 1.194 61 S CA -0.037 58.154 58.200 -0.015 0.000 0.990 61 S CB 2.493 65.681 63.200 -0.021 0.000 1.029 61 S HN 1.124 nan 8.310 nan 0.000 0.560 62 V N 1.163 121.056 119.914 -0.035 0.000 2.525 62 V HA 0.561 4.682 4.120 0.002 0.000 0.299 62 V C -0.367 175.672 176.094 -0.092 0.000 1.034 62 V CA -0.721 61.553 62.300 -0.043 0.000 0.863 62 V CB 1.424 33.227 31.823 -0.035 0.000 0.999 62 V HN 0.987 nan 8.190 nan 0.000 0.423 63 K N 4.427 124.744 120.400 -0.138 0.000 2.259 63 K HA 0.646 4.967 4.320 0.002 0.000 0.252 63 K C -1.102 175.267 176.600 -0.386 0.000 0.936 63 K CA -0.799 55.297 56.287 -0.318 0.000 0.810 63 K CB 1.512 33.705 32.500 -0.513 0.000 1.143 63 K HN 0.513 nan 8.250 nan 0.000 0.427 64 I N 5.160 125.507 120.570 -0.371 0.000 2.297 64 I HA 0.214 4.385 4.170 0.002 0.000 0.291 64 I C -0.488 175.418 176.117 -0.351 0.000 1.033 64 I CA -0.317 60.829 61.300 -0.258 0.000 1.253 64 I CB -0.367 37.544 38.000 -0.148 0.000 1.396 64 I HN 0.471 nan 8.210 nan 0.000 0.476 65 F N 3.822 123.729 119.950 -0.071 0.000 2.394 65 F HA 0.331 4.859 4.527 0.002 0.000 0.340 65 F C 1.118 176.853 175.800 -0.108 0.000 1.105 65 F CA -0.331 57.613 58.000 -0.093 0.000 1.124 65 F CB 1.217 40.145 39.000 -0.121 0.000 1.145 65 F HN 0.288 nan 8.300 nan 0.000 0.505 66 T N 2.493 117.077 114.554 0.049 0.000 2.771 66 T HA 0.572 4.923 4.350 0.002 0.000 0.291 66 T C 0.339 174.906 174.700 -0.222 0.000 0.954 66 T CA -0.603 61.423 62.100 -0.122 0.000 1.045 66 T CB 0.925 69.699 68.868 -0.156 0.000 0.917 66 T HN 0.815 nan 8.240 nan 0.000 0.484 67 G N 1.831 110.462 108.800 -0.282 0.000 2.473 67 G HA2 0.686 4.647 3.960 0.002 0.000 0.321 67 G HA3 0.686 4.647 3.960 0.002 0.000 0.321 67 G C -1.859 172.800 174.900 -0.401 0.000 1.200 67 G CA -0.649 44.359 45.100 -0.154 0.000 0.963 67 G HN 0.603 nan 8.290 nan 0.000 0.483 68 Y N -0.498 119.943 120.300 0.235 0.000 2.492 68 Y HA 0.727 5.278 4.550 0.002 0.000 0.346 68 Y C 0.116 176.135 175.900 0.198 0.000 0.997 68 Y CA -1.078 57.110 58.100 0.147 0.000 1.025 68 Y CB 2.835 41.346 38.460 0.085 0.000 1.263 68 Y HN 0.571 nan 8.280 nan 0.000 0.454 69 R N 1.780 122.413 120.500 0.222 0.000 2.532 69 R HA 0.879 5.220 4.340 0.002 0.000 0.297 69 R C -1.771 174.513 176.300 -0.026 0.000 0.984 69 R CA -0.675 55.501 56.100 0.125 0.000 0.884 69 R CB 1.349 31.674 30.300 0.041 0.000 1.182 69 R HN 0.801 nan 8.270 nan 0.000 0.442 70 A N 4.085 126.903 122.820 -0.003 0.000 2.331 70 A HA 0.482 4.803 4.320 0.002 0.000 0.320 70 A C -1.198 176.397 177.584 0.019 0.000 1.138 70 A CA -0.663 51.340 52.037 -0.058 0.000 0.790 70 A CB 0.534 19.520 19.000 -0.023 0.000 1.206 70 A HN 0.934 nan 8.150 nan 0.000 0.470 71 H N 2.567 121.636 119.070 -0.001 0.000 2.661 71 H HA 0.138 4.695 4.556 0.002 0.000 0.290 71 H C 0.920 176.238 175.328 -0.017 0.000 1.082 71 H CA -0.585 55.458 56.048 -0.009 0.000 1.234 71 H CB 1.193 30.954 29.762 -0.001 0.000 1.387 71 H HN 0.872 nan 8.280 nan 0.000 0.476 72 N N 2.116 120.869 118.700 0.089 0.000 2.058 72 N HA -0.156 4.585 4.740 0.002 0.000 0.191 72 N C -0.123 175.424 175.510 0.062 0.000 1.037 72 N CA 1.407 54.477 53.050 0.032 0.000 0.848 72 N CB 0.501 38.982 38.487 -0.010 0.000 1.021 72 N HN 0.637 nan 8.380 nan 0.000 0.422 73 D N -2.287 118.164 120.400 0.085 0.000 2.803 73 D HA 0.125 4.766 4.640 0.002 0.000 0.218 73 D C -1.046 175.346 176.300 0.154 0.000 1.245 73 D CA -0.237 53.850 54.000 0.146 0.000 0.821 73 D CB 1.559 42.434 40.800 0.126 0.000 1.626 73 D HN 0.040 nan 8.370 nan 0.000 0.487 74 S N 1.382 117.259 115.700 0.295 0.000 2.540 74 S HA 0.039 4.510 4.470 0.002 0.000 0.218 74 S C 1.225 175.950 174.600 0.208 0.000 0.977 74 S CA 0.013 58.360 58.200 0.245 0.000 0.918 74 S CB -0.012 63.365 63.200 0.294 0.000 0.806 74 S HN 0.453 nan 8.310 nan 0.000 0.496 75 V N 1.075 121.058 119.914 0.115 0.000 1.929 75 V HA 0.554 4.675 4.120 0.002 0.000 0.238 75 V C 0.441 176.528 176.094 -0.011 0.000 1.719 75 V CA 0.466 62.731 62.300 -0.059 0.000 1.654 75 V CB -1.866 29.835 31.823 -0.203 0.000 1.574 75 V HN 0.388 nan 8.190 nan 0.000 0.497 76 G N 3.203 112.023 108.800 0.033 0.000 2.535 76 G HA2 0.098 4.059 3.960 0.002 0.000 0.662 76 G HA3 0.098 4.059 3.960 0.002 0.000 0.662 76 G C -3.150 171.774 174.900 0.040 0.000 1.417 76 G CA -0.511 44.613 45.100 0.041 0.000 0.866 76 G HN 0.498 nan 8.290 nan 0.000 0.647 77 P HA 0.281 nan 4.420 nan 0.000 0.266 77 P C 0.920 178.136 177.300 -0.140 0.000 1.195 77 P CA 0.359 63.431 63.100 -0.047 0.000 0.768 77 P CB 0.434 32.106 31.700 -0.047 0.000 0.838 78 T N -0.142 114.286 114.554 -0.210 0.000 2.899 78 T HA 0.487 4.838 4.350 0.002 0.000 0.295 78 T C -0.140 174.346 174.700 -0.357 0.000 1.033 78 T CA -0.406 61.564 62.100 -0.218 0.000 1.084 78 T CB 0.832 69.605 68.868 -0.158 0.000 0.979 78 T HN 0.322 nan 8.240 nan 0.000 0.532 79 K N 0.093 120.277 120.400 -0.360 0.000 2.498 79 K HA 0.700 5.021 4.320 0.002 0.000 0.254 79 K C -0.620 175.832 176.600 -0.246 0.000 0.933 79 K CA -0.059 55.927 56.287 -0.501 0.000 0.806 79 K CB 1.840 33.731 32.500 -1.015 0.000 1.301 79 K HN 1.292 nan 8.250 nan 0.000 0.432 80 G N 0.779 109.460 108.800 -0.198 0.000 2.376 80 G HA2 0.404 4.365 3.960 0.002 0.000 0.302 80 G HA3 0.404 4.365 3.960 0.002 0.000 0.302 80 G C -0.631 174.225 174.900 -0.073 0.000 1.586 80 G CA -0.398 44.645 45.100 -0.095 0.000 0.907 80 G HN 0.761 nan 8.290 nan 0.000 0.655 81 G N -1.108 107.662 108.800 -0.050 0.000 2.621 81 G HA2 0.599 4.560 3.960 0.002 0.000 0.271 81 G HA3 0.599 4.560 3.960 0.002 0.000 0.271 81 G C -0.215 174.677 174.900 -0.013 0.000 1.236 81 G CA -0.648 44.420 45.100 -0.053 0.000 0.958 81 G HN 0.798 nan 8.290 nan 0.000 0.512 82 I N 0.088 120.634 120.570 -0.041 0.000 2.436 82 I HA 0.372 4.543 4.170 0.002 0.000 0.289 82 I C 0.233 176.317 176.117 -0.056 0.000 1.010 82 I CA -0.728 60.560 61.300 -0.019 0.000 1.098 82 I CB 1.999 39.963 38.000 -0.061 0.000 1.266 82 I HN 0.582 nan 8.210 nan 0.000 0.434 83 R N 4.792 125.327 120.500 0.058 0.000 2.604 83 R HA 0.645 4.986 4.340 0.002 0.000 0.287 83 R C -1.605 174.944 176.300 0.415 0.000 0.970 83 R CA -0.598 55.565 56.100 0.105 0.000 0.946 83 R CB 1.385 31.725 30.300 0.067 0.000 1.127 83 R HN 0.215 nan 8.270 nan 0.000 0.473 84 F N 2.022 122.022 119.950 0.083 0.000 2.359 84 F HA 0.379 4.907 4.527 0.001 0.000 0.369 84 F C -0.451 175.486 175.800 0.228 0.000 1.084 84 F CA -1.009 57.057 58.000 0.111 0.000 1.096 84 F CB 0.459 39.521 39.000 0.104 0.000 1.335 84 F HN 0.708 nan 8.300 nan 0.000 0.457 85 H N 3.183 122.387 119.070 0.223 0.000 2.930 85 H HA 0.422 4.979 4.556 0.002 0.000 0.371 85 H C -2.241 173.159 175.328 0.119 0.000 1.169 85 H CA -1.744 54.390 56.048 0.143 0.000 1.157 85 H CB 2.984 32.739 29.762 -0.012 0.000 1.789 85 H HN 0.059 nan 8.280 nan 0.000 0.547 86 P HA -0.037 nan 4.420 nan 0.000 0.220 86 P C -0.081 177.307 177.300 0.147 0.000 1.148 86 P CA 1.282 64.390 63.100 0.013 0.000 0.803 86 P CB 0.249 31.899 31.700 -0.083 0.000 0.782 87 N N -1.257 117.658 118.700 0.358 0.000 2.314 87 N HA 0.084 4.825 4.740 0.002 0.000 0.200 87 N C -0.064 175.550 175.510 0.174 0.000 1.135 87 N CA -0.312 52.902 53.050 0.273 0.000 0.835 87 N CB 0.258 38.913 38.487 0.280 0.000 0.989 87 N HN -0.032 nan 8.380 nan 0.000 0.478 88 V N 1.451 121.483 119.914 0.196 0.000 2.715 88 V HA 0.200 4.321 4.120 0.002 0.000 0.299 88 V C 0.336 176.489 176.094 0.098 0.000 1.054 88 V CA 0.382 62.760 62.300 0.130 0.000 1.077 88 V CB 1.121 33.054 31.823 0.184 0.000 0.972 88 V HN 0.325 nan 8.190 nan 0.000 0.484 89 T N 1.096 115.632 114.554 -0.030 0.000 2.883 89 T HA 0.368 4.719 4.350 0.002 0.000 0.301 89 T C 0.639 175.055 174.700 -0.473 0.000 1.158 89 T CA -0.039 61.971 62.100 -0.150 0.000 1.007 89 T CB 1.570 70.389 68.868 -0.081 0.000 1.186 89 T HN 0.692 nan 8.240 nan 0.000 0.499 90 E N 0.924 120.683 120.200 -0.736 0.000 2.097 90 E HA -0.239 4.112 4.350 0.002 0.000 0.196 90 E C 1.866 178.237 176.600 -0.380 0.000 1.000 90 E CA 1.559 57.468 56.400 -0.818 0.000 0.804 90 E CB -0.050 29.349 29.700 -0.501 0.000 0.740 90 E HN 0.696 nan 8.360 nan 0.000 0.454 91 K N 0.601 120.855 120.400 -0.242 0.000 2.032 91 K HA -0.241 4.080 4.320 0.002 0.000 0.209 91 K C 2.218 178.724 176.600 -0.157 0.000 1.048 91 K CA 1.836 58.026 56.287 -0.162 0.000 0.927 91 K CB -0.114 32.322 32.500 -0.107 0.000 0.712 91 K HN 0.141 nan 8.250 nan 0.000 0.441 92 E N -0.083 120.034 120.200 -0.139 0.000 2.085 92 E HA -0.178 4.173 4.350 0.002 0.000 0.194 92 E C 1.827 178.360 176.600 -0.111 0.000 0.994 92 E CA 1.329 57.673 56.400 -0.093 0.000 0.801 92 E CB 0.134 29.804 29.700 -0.051 0.000 0.743 92 E HN 0.149 nan 8.360 nan 0.000 0.453 93 V N 1.432 121.254 119.914 -0.153 0.000 2.407 93 V HA -0.260 3.861 4.120 0.002 0.000 0.248 93 V C 2.226 178.247 176.094 -0.122 0.000 1.055 93 V CA 1.876 64.108 62.300 -0.113 0.000 1.049 93 V CB -0.384 31.359 31.823 -0.134 0.000 0.662 93 V HN 0.245 nan 8.190 nan 0.000 0.455 94 K N 0.411 120.713 120.400 -0.164 0.000 2.002 94 K HA -0.129 4.192 4.320 0.002 0.000 0.209 94 K C 2.373 178.825 176.600 -0.247 0.000 1.048 94 K CA 1.530 57.716 56.287 -0.169 0.000 0.930 94 K CB -0.521 31.882 32.500 -0.161 0.000 0.714 94 K HN 0.446 nan 8.250 nan 0.000 0.438 95 A N 1.776 124.406 122.820 -0.318 0.000 1.908 95 A HA -0.167 4.154 4.320 0.002 0.000 0.218 95 A C 2.209 179.279 177.584 -0.857 0.000 1.181 95 A CA 1.425 53.103 52.037 -0.599 0.000 0.627 95 A CB -0.768 17.932 19.000 -0.499 0.000 0.818 95 A HN 0.179 nan 8.150 nan 0.000 0.445 96 L N 0.269 121.262 121.223 -0.384 0.000 2.083 96 L HA -0.192 4.149 4.340 0.002 0.000 0.209 96 L C 3.070 179.913 176.870 -0.045 0.000 1.083 96 L CA 1.576 56.381 54.840 -0.059 0.000 0.752 96 L CB -0.435 41.680 42.059 0.093 0.000 0.899 96 L HN 0.651 nan 8.230 nan 0.000 0.433 97 S N 0.120 115.757 115.700 -0.105 0.000 2.382 97 S HA -0.159 4.312 4.470 0.002 0.000 0.228 97 S C 1.920 176.473 174.600 -0.079 0.000 1.027 97 S CA 1.009 59.175 58.200 -0.057 0.000 0.991 97 S CB -0.599 62.571 63.200 -0.050 0.000 0.823 97 S HN 0.381 nan 8.310 nan 0.000 0.469 98 I N -0.062 120.394 120.570 -0.191 0.000 2.252 98 I HA -0.118 4.053 4.170 0.002 0.000 0.245 98 I C 2.493 178.562 176.117 -0.080 0.000 1.102 98 I CA 1.294 62.484 61.300 -0.183 0.000 1.385 98 I CB -0.578 37.247 38.000 -0.292 0.000 1.064 98 I HN 0.356 nan 8.210 nan 0.000 0.414 99 W N 0.463 121.726 121.300 -0.062 0.000 2.302 99 W HA -0.299 4.362 4.660 0.002 0.000 0.320 99 W C 2.741 179.200 176.519 -0.100 0.000 1.241 99 W CA 0.289 57.580 57.345 -0.089 0.000 1.264 99 W CB -0.480 28.950 29.460 -0.049 0.000 1.154 99 W HN 0.066 nan 8.180 nan 0.000 0.483 100 M N 0.127 119.830 119.600 0.172 0.000 2.108 100 M HA -0.194 4.287 4.480 0.002 0.000 0.261 100 M C 2.017 178.329 176.300 0.021 0.000 1.066 100 M CA 1.637 56.979 55.300 0.070 0.000 1.107 100 M CB -1.831 30.790 32.600 0.034 0.000 1.356 100 M HN -0.088 nan 8.290 nan 0.000 0.406 101 S N 1.062 116.763 115.700 0.002 0.000 2.359 101 S HA -0.111 4.360 4.470 0.002 0.000 0.224 101 S C 2.064 176.643 174.600 -0.034 0.000 1.035 101 S CA 1.172 59.362 58.200 -0.017 0.000 1.018 101 S CB -0.440 62.744 63.200 -0.027 0.000 0.876 101 S HN 0.427 nan 8.310 nan 0.000 0.448 102 L N 1.033 122.224 121.223 -0.053 0.000 2.046 102 L HA -0.164 4.177 4.340 0.002 0.000 0.208 102 L C 2.462 179.292 176.870 -0.066 0.000 1.077 102 L CA 1.338 56.116 54.840 -0.105 0.000 0.747 102 L CB -0.521 41.399 42.059 -0.232 0.000 0.896 102 L HN 0.270 nan 8.230 nan 0.000 0.432 103 K N -0.609 119.774 120.400 -0.030 0.000 2.032 103 K HA -0.174 4.147 4.320 0.002 0.000 0.209 103 K C 2.167 178.750 176.600 -0.027 0.000 1.048 103 K CA 1.708 57.981 56.287 -0.023 0.000 0.927 103 K CB -0.401 32.096 32.500 -0.006 0.000 0.712 103 K HN 0.360 nan 8.250 nan 0.000 0.441 104 C N 0.216 119.504 119.300 -0.020 0.000 2.435 104 C HA -0.024 4.437 4.460 0.002 0.000 0.279 104 C C 2.735 177.689 174.990 -0.060 0.000 1.321 104 C CA 0.790 59.787 59.018 -0.034 0.000 1.752 104 C CB -1.224 26.524 27.740 0.014 0.000 1.959 104 C HN 0.692 nan 8.230 nan 0.000 0.500 105 G N 0.526 109.298 108.800 -0.046 0.000 2.402 105 G HA2 -0.114 3.847 3.960 0.002 0.000 0.216 105 G HA3 -0.114 3.847 3.960 0.002 0.000 0.216 105 G C 1.484 176.364 174.900 -0.034 0.000 1.162 105 G CA 0.579 45.654 45.100 -0.043 0.000 0.777 105 G HN 0.506 nan 8.290 nan 0.000 0.539 106 I N 0.866 121.417 120.570 -0.033 0.000 2.179 106 I HA -0.132 4.039 4.170 0.002 0.000 0.242 106 I C 2.414 178.525 176.117 -0.009 0.000 1.088 106 I CA 0.760 62.050 61.300 -0.017 0.000 1.357 106 I CB -0.076 37.913 38.000 -0.018 0.000 1.051 106 I HN 0.078 nan 8.210 nan 0.000 0.409 107 I N -0.157 120.399 120.570 -0.023 0.000 2.761 107 I HA -0.135 4.036 4.170 0.002 0.000 0.261 107 I C 0.449 176.541 176.117 -0.042 0.000 1.198 107 I CA 0.904 62.191 61.300 -0.021 0.000 1.482 107 I CB -1.100 36.878 38.000 -0.038 0.000 1.100 107 I HN 0.359 nan 8.210 nan 0.000 0.445 108 D N 1.425 121.782 120.400 -0.073 0.000 2.922 108 D HA -0.152 4.489 4.640 0.002 0.000 0.252 108 D C -0.554 175.628 176.300 -0.197 0.000 1.070 108 D CA 0.309 54.252 54.000 -0.095 0.000 0.813 108 D CB -1.218 39.556 40.800 -0.044 0.000 1.046 108 D HN 0.188 nan 8.370 nan 0.000 0.429 109 L N 0.055 121.094 121.223 -0.307 0.000 2.334 109 L HA 0.678 5.019 4.340 0.002 0.000 0.270 109 L C -1.603 174.975 176.870 -0.487 0.000 1.018 109 L CA -2.220 52.240 54.840 -0.634 0.000 0.811 109 L CB 1.232 42.764 42.059 -0.879 0.000 1.271 109 L HN -0.116 nan 8.230 nan 0.000 0.443 110 P HA 0.183 nan 4.420 nan 0.000 0.220 110 P C -1.337 175.819 177.300 -0.240 0.000 1.778 110 P CA 0.167 63.096 63.100 -0.286 0.000 0.912 110 P CB -0.320 31.303 31.700 -0.128 0.000 1.861 111 Y N -0.076 120.096 120.300 -0.213 0.000 2.562 111 Y HA 0.693 5.244 4.550 0.002 0.000 0.343 111 Y C 1.116 176.930 175.900 -0.143 0.000 1.025 111 Y CA -1.689 56.280 58.100 -0.218 0.000 1.082 111 Y CB 1.488 39.796 38.460 -0.254 0.000 1.264 111 Y HN -0.000 nan 8.280 nan 0.000 0.478 112 G N -0.452 108.377 108.800 0.049 0.000 2.509 112 G HA2 0.520 4.481 3.960 0.002 0.000 0.328 112 G HA3 0.520 4.481 3.960 0.002 0.000 0.328 112 G C -0.408 174.474 174.900 -0.029 0.000 1.194 112 G CA -0.760 44.344 45.100 0.006 0.000 0.967 112 G HN 0.814 nan 8.290 nan 0.000 0.488 113 G N -1.315 107.476 108.800 -0.015 0.000 2.390 113 G HA2 0.603 4.564 3.960 0.002 0.000 0.270 113 G HA3 0.603 4.564 3.960 0.002 0.000 0.270 113 G C 0.050 174.946 174.900 -0.007 0.000 1.211 113 G CA 0.328 45.416 45.100 -0.020 0.000 0.842 113 G HN 0.974 nan 8.290 nan 0.000 0.519 114 G N 0.158 108.949 108.800 -0.015 0.000 2.690 114 G HA2 0.651 4.612 3.960 0.002 0.000 0.291 114 G HA3 0.651 4.612 3.960 0.002 0.000 0.291 114 G C -1.510 173.407 174.900 0.029 0.000 1.403 114 G CA -0.716 44.407 45.100 0.038 0.000 0.864 114 G HN 0.705 nan 8.290 nan 0.000 0.480 115 K N -1.309 119.129 120.400 0.063 0.000 2.575 115 K HA 0.694 5.015 4.320 0.002 0.000 0.279 115 K C -0.435 176.240 176.600 0.125 0.000 0.969 115 K CA -0.176 56.152 56.287 0.068 0.000 0.868 115 K CB 2.189 34.719 32.500 0.051 0.000 1.457 115 K HN 1.062 nan 8.250 nan 0.000 0.426 116 G N -0.405 108.484 108.800 0.148 0.000 2.519 116 G HA2 0.720 4.681 3.960 0.002 0.000 0.307 116 G HA3 0.720 4.681 3.960 0.002 0.000 0.307 116 G C -1.131 173.883 174.900 0.191 0.000 1.266 116 G CA -0.707 44.542 45.100 0.249 0.000 0.970 116 G HN 0.657 nan 8.290 nan 0.000 0.481 117 G N -0.321 108.631 108.800 0.253 0.000 2.760 117 G HA2 0.541 4.502 3.960 0.002 0.000 0.296 117 G HA3 0.541 4.502 3.960 0.002 0.000 0.296 117 G C -1.319 173.709 174.900 0.213 0.000 1.427 117 G CA -0.521 44.724 45.100 0.243 0.000 1.109 117 G HN 0.639 nan 8.290 nan 0.000 0.553 118 I N 2.093 122.706 120.570 0.072 0.000 2.418 118 I HA 0.213 4.384 4.170 0.002 0.000 0.287 118 I C 0.056 176.159 176.117 -0.023 0.000 1.008 118 I CA -1.061 60.174 61.300 -0.109 0.000 1.104 118 I CB 2.331 39.985 38.000 -0.576 0.000 1.264 118 I HN 0.143 nan 8.210 nan 0.000 0.438 119 V N 6.599 126.558 119.914 0.076 0.000 2.400 119 V HA 0.072 4.193 4.120 0.002 0.000 0.263 119 V C 0.247 176.422 176.094 0.135 0.000 1.026 119 V CA 0.067 62.447 62.300 0.134 0.000 1.077 119 V CB -0.752 31.169 31.823 0.162 0.000 1.054 119 V HN 0.954 nan 8.190 nan 0.000 0.477 120 C N 2.130 121.476 119.300 0.077 0.000 3.259 120 C HA 0.626 5.087 4.460 0.002 0.000 0.344 120 C C -1.309 173.711 174.990 0.050 0.000 1.401 120 C CA -0.958 58.104 59.018 0.074 0.000 1.219 120 C CB 1.976 29.576 27.740 -0.234 0.000 1.521 120 C HN 0.607 nan 8.230 nan 0.000 0.455 121 D N 1.147 121.576 120.400 0.047 0.000 2.440 121 D HA 0.456 5.097 4.640 0.002 0.000 0.252 121 D C -1.951 174.349 176.300 0.000 0.000 1.180 121 D CA -1.407 52.602 54.000 0.015 0.000 0.894 121 D CB 1.996 42.773 40.800 -0.038 0.000 1.111 121 D HN 0.337 nan 8.370 nan 0.000 0.544 122 P HA -0.036 nan 4.420 nan 0.000 0.223 122 P C 1.166 178.471 177.300 0.009 0.000 1.144 122 P CA 0.726 63.886 63.100 0.101 0.000 0.783 122 P CB 0.347 32.207 31.700 0.266 0.000 0.771 123 R N -0.644 119.648 120.500 -0.347 0.000 2.148 123 R HA -0.059 4.282 4.340 0.002 0.000 0.227 123 R C 0.681 176.916 176.300 -0.108 0.000 1.103 123 R CA 1.045 56.861 56.100 -0.473 0.000 0.983 123 R CB -0.332 29.485 30.300 -0.804 0.000 0.874 123 R HN 0.197 nan 8.270 nan 0.000 0.451 124 D N -0.600 119.768 120.400 -0.054 0.000 2.402 124 D HA 0.155 4.796 4.640 0.002 0.000 0.216 124 D C 0.097 176.429 176.300 0.053 0.000 1.128 124 D CA 0.429 54.433 54.000 0.007 0.000 0.833 124 D CB 0.495 41.299 40.800 0.008 0.000 0.971 124 D HN 0.118 nan 8.370 nan 0.000 0.503 125 M N -0.352 119.291 119.600 0.071 0.000 2.716 125 M HA 0.311 4.792 4.480 0.002 0.000 0.307 125 M C 0.272 176.643 176.300 0.118 0.000 1.223 125 M CA -0.906 54.447 55.300 0.088 0.000 0.871 125 M CB 2.391 35.028 32.600 0.062 0.000 1.739 125 M HN -0.235 nan 8.290 nan 0.000 0.475 126 S N -0.076 115.691 115.700 0.113 0.000 2.687 126 S HA 0.397 4.868 4.470 0.002 0.000 0.283 126 S C 0.625 175.342 174.600 0.195 0.000 1.170 126 S CA -0.636 57.656 58.200 0.154 0.000 1.008 126 S CB 0.847 64.121 63.200 0.123 0.000 1.026 126 S HN 0.727 nan 8.310 nan 0.000 0.541 127 F N 1.729 121.742 119.950 0.105 0.000 2.087 127 F HA -0.147 4.381 4.527 0.001 0.000 0.299 127 F C 2.704 178.531 175.800 0.045 0.000 1.100 127 F CA 1.802 59.905 58.000 0.172 0.000 1.226 127 F CB -0.012 39.098 39.000 0.182 0.000 0.983 127 F HN 0.583 nan 8.300 nan 0.000 0.479 128 R N 0.305 120.876 120.500 0.118 0.000 2.075 128 R HA -0.130 4.211 4.340 0.002 0.000 0.232 128 R C 2.071 178.263 176.300 -0.180 0.000 1.126 128 R CA 1.704 57.753 56.100 -0.085 0.000 0.963 128 R CB -0.690 29.617 30.300 0.012 0.000 0.858 128 R HN 0.469 nan 8.270 nan 0.000 0.435 129 E N 0.596 120.754 120.200 -0.070 0.000 2.051 129 E HA -0.189 4.162 4.350 0.002 0.000 0.192 129 E C 1.978 178.496 176.600 -0.137 0.000 0.991 129 E CA 0.866 57.227 56.400 -0.065 0.000 0.799 129 E CB -0.134 29.574 29.700 0.013 0.000 0.748 129 E HN 0.022 nan 8.360 nan 0.000 0.449 130 L N 1.539 122.695 121.223 -0.112 0.000 2.079 130 L HA -0.221 4.120 4.340 0.002 0.000 0.210 130 L C 2.318 179.086 176.870 -0.170 0.000 1.081 130 L CA 1.761 56.570 54.840 -0.053 0.000 0.752 130 L CB -0.655 41.485 42.059 0.135 0.000 0.896 130 L HN 0.167 nan 8.230 nan 0.000 0.433 131 E N -0.745 119.065 120.200 -0.649 0.000 2.051 131 E HA -0.225 4.126 4.350 0.002 0.000 0.192 131 E C 2.333 178.653 176.600 -0.466 0.000 0.991 131 E CA 1.030 56.788 56.400 -1.071 0.000 0.799 131 E CB -0.002 28.542 29.700 -1.925 0.000 0.748 131 E HN 0.405 nan 8.360 nan 0.000 0.449 132 R N 0.092 120.389 120.500 -0.338 0.000 2.083 132 R HA -0.177 4.164 4.340 0.002 0.000 0.237 132 R C 2.594 178.834 176.300 -0.101 0.000 1.137 132 R CA 1.383 57.379 56.100 -0.175 0.000 0.951 132 R CB -0.529 29.703 30.300 -0.113 0.000 0.851 132 R HN 0.249 nan 8.270 nan 0.000 0.434 133 L N 0.856 122.002 121.223 -0.128 0.000 2.056 133 L HA -0.098 4.243 4.340 0.002 0.000 0.207 133 L C 1.992 178.848 176.870 -0.024 0.000 1.078 133 L CA 1.777 56.529 54.840 -0.147 0.000 0.749 133 L CB -0.473 41.330 42.059 -0.427 0.000 0.901 133 L HN -0.016 nan 8.230 nan 0.000 0.433 134 S N -0.119 115.620 115.700 0.064 0.000 2.353 134 S HA -0.185 4.286 4.470 0.002 0.000 0.222 134 S C 1.972 176.714 174.600 0.238 0.000 1.035 134 S CA 1.594 59.947 58.200 0.256 0.000 1.025 134 S CB -0.345 63.068 63.200 0.355 0.000 0.902 134 S HN 0.488 nan 8.310 nan 0.000 0.440 135 R N 0.534 121.102 120.500 0.112 0.000 2.120 135 R HA -0.037 4.304 4.340 0.002 0.000 0.234 135 R C 2.608 178.961 176.300 0.089 0.000 1.123 135 R CA 1.112 57.267 56.100 0.093 0.000 0.975 135 R CB -0.689 29.610 30.300 -0.001 0.000 0.866 135 R HN 0.482 nan 8.270 nan 0.000 0.446 136 G N 0.133 108.978 108.800 0.075 0.000 2.408 136 G HA2 -0.308 3.653 3.960 0.002 0.000 0.217 136 G HA3 -0.308 3.653 3.960 0.002 0.000 0.217 136 G C 1.167 176.139 174.900 0.119 0.000 1.150 136 G CA 0.365 45.507 45.100 0.070 0.000 0.776 136 G HN 0.283 nan 8.290 nan 0.000 0.542 137 Y N 1.321 121.646 120.300 0.043 0.000 2.114 137 Y HA -0.132 4.419 4.550 0.002 0.000 0.284 137 Y C 2.885 178.852 175.900 0.110 0.000 1.143 137 Y CA 1.530 59.675 58.100 0.075 0.000 1.135 137 Y CB -0.464 38.073 38.460 0.129 0.000 0.980 137 Y HN 0.031 nan 8.280 nan 0.000 0.499 138 V N 0.685 120.710 119.914 0.184 0.000 2.392 138 V HA -0.322 3.799 4.120 0.002 0.000 0.249 138 V C 2.331 178.422 176.094 -0.004 0.000 1.059 138 V CA 2.324 64.694 62.300 0.117 0.000 1.051 138 V CB -0.590 31.363 31.823 0.217 0.000 0.658 138 V HN 0.346 nan 8.190 nan 0.000 0.455 139 R N -0.156 120.341 120.500 -0.005 0.000 2.148 139 R HA 0.028 4.369 4.340 0.002 0.000 0.223 139 R C 2.358 178.622 176.300 -0.061 0.000 1.088 139 R CA 1.169 57.243 56.100 -0.043 0.000 0.985 139 R CB -0.410 29.874 30.300 -0.027 0.000 0.880 139 R HN 0.532 nan 8.270 nan 0.000 0.451 140 A N 1.317 124.094 122.820 -0.071 0.000 1.929 140 A HA -0.057 4.264 4.320 0.002 0.000 0.216 140 A C 1.973 179.487 177.584 -0.117 0.000 1.176 140 A CA 1.112 53.095 52.037 -0.089 0.000 0.628 140 A CB -0.264 18.682 19.000 -0.090 0.000 0.816 140 A HN 0.457 nan 8.150 nan 0.000 0.444 141 I N -2.861 117.612 120.570 -0.161 0.000 4.154 141 I HA 0.123 4.294 4.170 0.002 0.000 0.334 141 I C 1.752 177.847 176.117 -0.037 0.000 1.371 141 I CA 0.976 62.196 61.300 -0.133 0.000 1.110 141 I CB 0.068 37.918 38.000 -0.250 0.000 1.085 141 I HN 0.185 nan 8.210 nan 0.000 0.398 142 S N 1.465 117.144 115.700 -0.035 0.000 2.392 142 S HA -0.317 4.154 4.470 0.002 0.000 0.232 142 S C 1.820 176.443 174.600 0.038 0.000 1.041 142 S CA 1.912 60.115 58.200 0.005 0.000 1.026 142 S CB -0.866 62.235 63.200 -0.164 0.000 0.845 142 S HN 0.714 nan 8.310 nan 0.000 0.465 143 Q N 1.018 120.817 119.800 -0.003 0.000 2.135 143 Q HA -0.017 4.324 4.340 0.002 0.000 0.204 143 Q C 1.977 178.016 176.000 0.065 0.000 0.981 143 Q CA 1.610 57.421 55.803 0.013 0.000 0.856 143 Q CB -0.521 28.213 28.738 -0.006 0.000 0.902 143 Q HN 0.987 nan 8.270 nan 0.000 0.425 144 I N -3.247 117.379 120.570 0.094 0.000 3.856 144 I HA 0.363 4.534 4.170 0.002 0.000 0.333 144 I C -0.289 175.960 176.117 0.219 0.000 1.525 144 I CA -0.422 60.976 61.300 0.163 0.000 1.173 144 I CB 0.725 38.839 38.000 0.189 0.000 1.175 144 I HN -0.204 nan 8.210 nan 0.000 0.424 145 V N 0.614 120.643 119.914 0.192 0.000 3.147 145 V HA 0.969 5.090 4.120 0.002 0.000 0.306 145 V C 0.050 176.250 176.094 0.177 0.000 1.209 145 V CA 0.212 62.638 62.300 0.211 0.000 1.023 145 V CB 2.066 34.050 31.823 0.269 0.000 1.059 145 V HN 0.633 nan 8.190 nan 0.000 0.435 146 G N 3.613 112.476 108.800 0.104 0.000 2.368 146 G HA2 0.207 4.168 3.960 0.002 0.000 0.302 146 G HA3 0.207 4.168 3.960 0.002 0.000 0.302 146 G C -2.952 172.029 174.900 0.136 0.000 1.329 146 G CA 0.029 45.089 45.100 -0.067 0.000 0.935 146 G HN 0.456 nan 8.290 nan 0.000 0.590 147 P HA -0.090 nan 4.420 nan 0.000 0.217 147 P C 1.767 179.325 177.300 0.430 0.000 1.148 147 P CA 2.958 66.261 63.100 0.339 0.000 0.834 147 P CB 0.081 31.965 31.700 0.306 0.000 0.783 148 T N -6.279 108.451 114.554 0.294 0.000 3.044 148 T HA 0.284 4.635 4.350 0.002 0.000 0.260 148 T C 1.285 176.084 174.700 0.166 0.000 1.019 148 T CA -0.074 62.195 62.100 0.281 0.000 0.921 148 T CB 0.041 69.049 68.868 0.233 0.000 1.053 148 T HN 0.066 nan 8.240 nan 0.000 0.533 149 K N 0.370 120.832 120.400 0.104 0.000 2.362 149 K HA 0.272 4.593 4.320 0.002 0.000 0.203 149 K C -0.551 175.983 176.600 -0.110 0.000 1.198 149 K CA 0.208 56.500 56.287 0.009 0.000 0.908 149 K CB 0.597 33.120 32.500 0.037 0.000 1.236 149 K HN 0.181 nan 8.250 nan 0.000 0.487 150 D N 0.440 120.796 120.400 -0.074 0.000 2.484 150 D HA 0.113 4.754 4.640 0.002 0.000 0.206 150 D C -1.809 174.431 176.300 -0.101 0.000 1.322 150 D CA -0.284 53.636 54.000 -0.134 0.000 0.913 150 D CB 1.572 42.321 40.800 -0.084 0.000 1.559 150 D HN -0.219 nan 8.370 nan 0.000 0.565 151 V N 5.473 125.226 119.914 -0.268 0.000 2.311 151 V HA 0.495 4.616 4.120 0.002 0.000 0.275 151 V C -1.911 173.986 176.094 -0.329 0.000 1.022 151 V CA -1.335 60.775 62.300 -0.317 0.000 0.830 151 V CB 1.106 32.692 31.823 -0.396 0.000 1.012 151 V HN 0.431 nan 8.190 nan 0.000 0.452 152 P HA 0.718 nan 4.420 nan 0.000 0.289 152 P C -0.415 176.741 177.300 -0.241 0.000 1.299 152 P CA -0.200 62.763 63.100 -0.230 0.000 0.766 152 P CB 0.945 32.536 31.700 -0.181 0.000 1.226 153 A N -1.799 120.920 122.820 -0.170 0.000 2.511 153 A HA 0.652 4.973 4.320 0.002 0.000 0.293 153 A C -3.010 174.495 177.584 -0.133 0.000 1.098 153 A CA -1.212 50.734 52.037 -0.152 0.000 0.643 153 A CB 0.144 19.066 19.000 -0.130 0.000 1.302 153 A HN 0.221 nan 8.150 nan 0.000 0.446 154 P HA 0.463 nan 4.420 nan 0.000 0.272 154 P C -0.765 176.476 177.300 -0.098 0.000 1.240 154 P CA 0.362 63.384 63.100 -0.129 0.000 0.791 154 P CB 0.708 32.342 31.700 -0.110 0.000 0.978 155 D N -0.678 119.664 120.400 -0.096 0.000 3.309 155 D HA 0.122 4.763 4.640 0.002 0.000 0.335 155 D C -0.913 175.362 176.300 -0.042 0.000 1.393 155 D CA -0.408 53.557 54.000 -0.059 0.000 0.963 155 D CB 0.685 41.458 40.800 -0.044 0.000 1.431 155 D HN -0.058 nan 8.370 nan 0.000 0.583 156 V N 2.581 122.467 119.914 -0.047 0.000 2.681 156 V HA -0.056 4.065 4.120 0.002 0.000 0.306 156 V C 0.655 176.805 176.094 0.093 0.000 1.077 156 V CA 0.639 62.895 62.300 -0.074 0.000 1.224 156 V CB -0.786 30.900 31.823 -0.229 0.000 0.879 156 V HN 0.579 nan 8.190 nan 0.000 0.494 157 F N 2.195 122.209 119.950 0.106 0.000 3.093 157 F HA -0.198 4.330 4.527 0.002 0.000 0.283 157 F C 0.903 176.683 175.800 -0.033 0.000 0.848 157 F CA 1.289 59.382 58.000 0.154 0.000 1.059 157 F CB -2.679 36.478 39.000 0.263 0.000 1.191 157 F HN 0.776 nan 8.300 nan 0.000 0.514 158 T N -1.541 113.010 114.554 -0.005 0.000 2.887 158 T HA 0.752 5.103 4.350 0.002 0.000 0.288 158 T C -0.079 174.541 174.700 -0.133 0.000 1.021 158 T CA -0.367 61.590 62.100 -0.237 0.000 1.000 158 T CB 3.334 71.886 68.868 -0.527 0.000 1.034 158 T HN 0.211 nan 8.240 nan 0.000 0.467 159 N N -0.475 118.129 118.700 -0.161 0.000 3.167 159 N HA 0.409 5.150 4.740 0.002 0.000 0.323 159 N C 1.219 176.628 175.510 -0.169 0.000 1.478 159 N CA -0.413 52.558 53.050 -0.132 0.000 0.753 159 N CB 0.504 38.923 38.487 -0.113 0.000 1.721 159 N HN 0.572 nan 8.380 nan 0.000 0.618 160 S N -1.571 114.038 115.700 -0.153 0.000 2.419 160 S HA -0.246 4.225 4.470 0.002 0.000 0.233 160 S C 1.628 176.085 174.600 -0.239 0.000 1.016 160 S CA 1.413 59.515 58.200 -0.164 0.000 0.974 160 S CB -0.492 62.630 63.200 -0.130 0.000 0.786 160 S HN 0.633 nan 8.310 nan 0.000 0.492 161 Q N 1.504 121.113 119.800 -0.319 0.000 2.124 161 Q HA 0.090 4.431 4.340 0.002 0.000 0.202 161 Q C 1.818 177.357 176.000 -0.768 0.000 0.977 161 Q CA 1.759 57.208 55.803 -0.589 0.000 0.850 161 Q CB -0.660 27.702 28.738 -0.627 0.000 0.901 161 Q HN 0.750 nan 8.270 nan 0.000 0.429 162 I N -0.467 119.843 120.570 -0.434 0.000 2.439 162 I HA -0.205 3.966 4.170 0.002 0.000 0.251 162 I C 1.820 177.903 176.117 -0.056 0.000 1.139 162 I CA 0.548 61.750 61.300 -0.163 0.000 1.438 162 I CB -0.226 37.676 38.000 -0.163 0.000 1.085 162 I HN 0.273 nan 8.210 nan 0.000 0.427 163 M N 0.438 119.960 119.600 -0.130 0.000 2.132 163 M HA -0.127 4.354 4.480 0.002 0.000 0.263 163 M C 2.640 178.929 176.300 -0.019 0.000 1.065 163 M CA 1.797 57.050 55.300 -0.077 0.000 1.122 163 M CB -1.393 31.135 32.600 -0.119 0.000 1.365 163 M HN 0.265 nan 8.290 nan 0.000 0.411 164 A N -0.179 122.581 122.820 -0.100 0.000 1.877 164 A HA -0.178 4.143 4.320 0.002 0.000 0.216 164 A C 1.986 179.624 177.584 0.089 0.000 1.186 164 A CA 1.271 53.270 52.037 -0.062 0.000 0.620 164 A CB -0.973 17.913 19.000 -0.190 0.000 0.822 164 A HN 0.550 nan 8.150 nan 0.000 0.443 165 W N -0.258 121.061 121.300 0.031 0.000 2.355 165 W HA -0.118 4.543 4.660 0.001 0.000 0.309 165 W C 2.514 179.096 176.519 0.104 0.000 1.206 165 W CA 1.195 58.566 57.345 0.043 0.000 1.284 165 W CB -1.171 28.289 29.460 0.000 0.000 1.145 165 W HN 0.315 nan 8.180 nan 0.000 0.502 166 M N -0.709 119.123 119.600 0.386 0.000 2.117 166 M HA -0.241 4.240 4.480 0.002 0.000 0.262 166 M C 2.330 178.917 176.300 0.479 0.000 1.065 166 M CA 1.535 57.081 55.300 0.409 0.000 1.114 166 M CB -0.742 32.103 32.600 0.407 0.000 1.361 166 M HN -0.111 nan 8.290 nan 0.000 0.408 167 M N 0.393 120.225 119.600 0.387 0.000 2.117 167 M HA -0.246 4.235 4.480 0.002 0.000 0.262 167 M C 1.466 177.951 176.300 0.309 0.000 1.065 167 M CA 2.296 57.846 55.300 0.417 0.000 1.114 167 M CB -0.526 32.217 32.600 0.238 0.000 1.361 167 M HN 0.227 nan 8.290 nan 0.000 0.408 168 D N -0.116 120.427 120.400 0.238 0.000 2.097 168 D HA -0.260 4.381 4.640 0.002 0.000 0.195 168 D C 1.822 178.203 176.300 0.136 0.000 0.989 168 D CA 1.843 55.947 54.000 0.175 0.000 0.827 168 D CB -0.036 40.875 40.800 0.184 0.000 0.966 168 D HN 0.400 nan 8.370 nan 0.000 0.456 169 E N -0.915 119.380 120.200 0.158 0.000 2.085 169 E HA -0.237 4.114 4.350 0.002 0.000 0.194 169 E C 1.886 178.490 176.600 0.006 0.000 0.994 169 E CA 1.179 57.629 56.400 0.082 0.000 0.801 169 E CB -0.646 29.121 29.700 0.111 0.000 0.743 169 E HN 0.579 nan 8.360 nan 0.000 0.453 170 Y N 0.100 120.341 120.300 -0.100 0.000 2.242 170 Y HA -0.143 4.408 4.550 0.002 0.000 0.291 170 Y C 2.424 178.167 175.900 -0.262 0.000 1.137 170 Y CA 1.840 59.745 58.100 -0.324 0.000 1.181 170 Y CB -0.234 37.743 38.460 -0.805 0.000 0.989 170 Y HN 0.019 nan 8.280 nan 0.000 0.527 171 S N 0.176 115.887 115.700 0.017 0.000 2.382 171 S HA -0.156 4.315 4.470 0.002 0.000 0.228 171 S C 1.861 176.358 174.600 -0.171 0.000 1.027 171 S CA 1.081 59.236 58.200 -0.074 0.000 0.991 171 S CB -0.161 63.067 63.200 0.047 0.000 0.823 171 S HN 0.397 nan 8.310 nan 0.000 0.469 172 R N 1.045 121.476 120.500 -0.115 0.000 2.148 172 R HA 0.160 4.501 4.340 0.002 0.000 0.227 172 R C 1.988 178.179 176.300 -0.181 0.000 1.103 172 R CA 0.721 56.756 56.100 -0.109 0.000 0.983 172 R CB -0.909 29.356 30.300 -0.058 0.000 0.874 172 R HN 0.462 nan 8.270 nan 0.000 0.451 173 I N 0.781 121.180 120.570 -0.283 0.000 2.333 173 I HA -0.172 3.999 4.170 0.002 0.000 0.246 173 I C 0.955 176.830 176.117 -0.402 0.000 1.106 173 I CA 1.191 62.283 61.300 -0.346 0.000 1.411 173 I CB -0.159 37.565 38.000 -0.461 0.000 1.082 173 I HN -0.048 nan 8.210 nan 0.000 0.420 174 D N 0.599 120.661 120.400 -0.563 0.000 2.349 174 D HA -0.040 4.601 4.640 0.002 0.000 0.215 174 D C 0.467 176.451 176.300 -0.526 0.000 1.016 174 D CA 0.363 53.998 54.000 -0.608 0.000 0.870 174 D CB 0.069 40.335 40.800 -0.890 0.000 0.917 174 D HN 0.250 nan 8.370 nan 0.000 0.524 175 E N -1.542 118.456 120.200 -0.337 0.000 3.181 175 E HA -0.221 4.130 4.350 0.002 0.000 0.293 175 E C -0.502 176.134 176.600 0.059 0.000 0.936 175 E CA 0.319 56.660 56.400 -0.099 0.000 0.975 175 E CB -1.827 27.875 29.700 0.003 0.000 1.496 175 E HN 0.462 nan 8.360 nan 0.000 0.429 176 F N -2.907 117.055 119.950 0.019 0.000 2.741 176 F HA 0.450 4.978 4.527 0.001 0.000 0.311 176 F C -0.319 175.523 175.800 0.070 0.000 1.149 176 F CA -1.479 56.545 58.000 0.041 0.000 0.930 176 F CB 0.752 39.776 39.000 0.040 0.000 1.312 176 F HN -0.340 nan 8.300 nan 0.000 0.450 177 N N 1.318 120.226 118.700 0.346 0.000 2.411 177 N HA 0.096 4.837 4.740 0.002 0.000 0.265 177 N C -0.701 175.015 175.510 0.343 0.000 1.266 177 N CA 0.412 53.616 53.050 0.256 0.000 0.889 177 N CB 1.031 39.638 38.487 0.201 0.000 1.069 177 N HN 0.592 nan 8.380 nan 0.000 0.476 178 S N 3.525 119.371 115.700 0.242 0.000 2.139 178 S HA 0.223 4.694 4.470 0.002 0.000 0.183 178 S C -1.656 173.101 174.600 0.262 0.000 1.473 178 S CA -1.004 57.366 58.200 0.283 0.000 1.263 178 S CB 1.242 64.604 63.200 0.269 0.000 1.170 178 S HN 0.427 nan 8.310 nan 0.000 0.430 179 P HA -0.089 nan 4.420 nan 0.000 0.215 179 P C 1.755 179.155 177.300 0.166 0.000 1.153 179 P CA 0.985 64.188 63.100 0.172 0.000 0.853 179 P CB -0.032 31.762 31.700 0.156 0.000 0.788 180 G N -1.031 107.874 108.800 0.175 0.000 2.535 180 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 180 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 180 G C 1.249 176.325 174.900 0.293 0.000 1.122 180 G CA 0.062 45.303 45.100 0.234 0.000 0.769 180 G HN 0.183 nan 8.290 nan 0.000 0.549 181 F N 0.583 120.549 119.950 0.027 0.000 2.126 181 F HA 0.150 4.678 4.527 0.002 0.000 0.299 181 F C 0.705 176.442 175.800 -0.104 0.000 1.096 181 F CA 0.351 58.248 58.000 -0.173 0.000 1.255 181 F CB 0.063 38.788 39.000 -0.458 0.000 0.997 181 F HN 0.054 nan 8.300 nan 0.000 0.479 182 I N 0.638 120.927 120.570 -0.468 0.000 2.644 182 I HA 0.265 4.436 4.170 0.002 0.000 0.291 182 I C -0.548 175.431 176.117 -0.230 0.000 1.180 182 I CA -0.502 60.434 61.300 -0.607 0.000 1.040 182 I CB 1.751 39.192 38.000 -0.933 0.000 1.255 182 I HN 0.134 nan 8.210 nan 0.000 0.422 183 T N 1.950 116.395 114.554 -0.183 0.000 2.912 183 T HA 0.667 5.018 4.350 0.002 0.000 0.280 183 T C 0.798 175.436 174.700 -0.103 0.000 0.989 183 T CA 0.089 62.136 62.100 -0.089 0.000 0.995 183 T CB 1.540 70.379 68.868 -0.048 0.000 1.077 183 T HN 1.360 nan 8.240 nan 0.000 0.531 184 G N 0.474 109.229 108.800 -0.076 0.000 2.137 184 G HA2 -0.211 3.750 3.960 0.002 0.000 0.237 184 G HA3 -0.211 3.750 3.960 0.002 0.000 0.237 184 G C -0.058 174.788 174.900 -0.090 0.000 1.002 184 G CA 0.090 45.138 45.100 -0.086 0.000 0.702 184 G HN 0.890 nan 8.290 nan 0.000 0.515 185 K N 0.627 120.983 120.400 -0.074 0.000 2.258 185 K HA 0.369 4.690 4.320 0.002 0.000 0.264 185 K C -2.153 174.395 176.600 -0.087 0.000 1.007 185 K CA -1.520 54.723 56.287 -0.074 0.000 0.941 185 K CB 0.457 32.933 32.500 -0.040 0.000 0.966 185 K HN 0.039 nan 8.250 nan 0.000 0.480 186 P HA -0.059 nan 4.420 nan 0.000 0.266 186 P C 0.568 177.795 177.300 -0.122 0.000 1.195 186 P CA 0.229 63.266 63.100 -0.104 0.000 0.768 186 P CB 0.427 32.067 31.700 -0.101 0.000 0.838 187 L N 2.871 124.005 121.223 -0.148 0.000 2.081 187 L HA -0.203 4.138 4.340 0.002 0.000 0.212 187 L C 2.140 178.871 176.870 -0.233 0.000 1.080 187 L CA 1.662 56.368 54.840 -0.222 0.000 0.754 187 L CB -0.888 41.018 42.059 -0.254 0.000 0.893 187 L HN 0.322 nan 8.230 nan 0.000 0.433 188 V N -2.954 116.862 119.914 -0.163 0.000 3.305 188 V HA -0.080 4.040 4.120 0.002 0.000 0.269 188 V C 1.547 177.563 176.094 -0.130 0.000 1.157 188 V CA 1.035 63.248 62.300 -0.145 0.000 1.157 188 V CB -0.441 31.328 31.823 -0.090 0.000 0.772 188 V HN 0.399 nan 8.190 nan 0.000 0.498 189 L N 1.298 122.451 121.223 -0.117 0.000 2.872 189 L HA 0.600 4.941 4.340 0.002 0.000 0.245 189 L C 1.487 178.319 176.870 -0.064 0.000 1.211 189 L CA 0.363 55.164 54.840 -0.066 0.000 1.013 189 L CB -0.069 41.974 42.059 -0.026 0.000 1.326 189 L HN 0.537 nan 8.230 nan 0.000 0.525 190 G N 0.289 108.976 108.800 -0.188 0.000 2.149 190 G HA2 -0.209 3.752 3.960 0.002 0.000 0.235 190 G HA3 -0.209 3.752 3.960 0.002 0.000 0.235 190 G C 0.520 175.443 174.900 0.038 0.000 1.018 190 G CA -0.132 44.879 45.100 -0.147 0.000 0.728 190 G HN 0.519 nan 8.290 nan 0.000 0.508 191 G N -0.558 108.188 108.800 -0.091 0.000 2.634 191 G HA2 0.572 4.533 3.960 0.002 0.000 0.255 191 G HA3 0.572 4.533 3.960 0.002 0.000 0.255 191 G C 0.333 175.201 174.900 -0.054 0.000 1.205 191 G CA 0.806 45.870 45.100 -0.061 0.000 0.884 191 G HN 1.243 nan 8.290 nan 0.000 0.549 192 S N -1.171 114.504 115.700 -0.042 0.000 2.549 192 S HA 0.390 4.861 4.470 0.002 0.000 0.297 192 S C -0.085 174.488 174.600 -0.046 0.000 1.115 192 S CA -0.833 57.355 58.200 -0.019 0.000 1.059 192 S CB 0.508 63.715 63.200 0.012 0.000 1.046 192 S HN 0.514 nan 8.310 nan 0.000 0.506 193 H N 1.404 120.519 119.070 0.075 0.000 2.815 193 H HA 0.239 4.796 4.556 0.002 0.000 0.350 193 H C 1.538 176.916 175.328 0.083 0.000 1.080 193 H CA 1.720 57.810 56.048 0.070 0.000 1.433 193 H CB 0.802 30.617 29.762 0.088 0.000 1.432 193 H HN 1.106 nan 8.280 nan 0.000 0.592 194 G N 2.832 111.742 108.800 0.183 0.000 2.217 194 G HA2 -0.347 3.614 3.960 0.002 0.000 0.246 194 G HA3 -0.347 3.614 3.960 0.002 0.000 0.246 194 G C 1.642 176.568 174.900 0.043 0.000 0.990 194 G CA 0.610 45.780 45.100 0.117 0.000 0.627 194 G HN 0.548 nan 8.290 nan 0.000 0.522 195 R N 1.239 121.752 120.500 0.020 0.000 2.075 195 R HA 0.076 4.417 4.340 0.002 0.000 0.232 195 R C 2.208 178.457 176.300 -0.085 0.000 1.126 195 R CA 2.332 58.413 56.100 -0.031 0.000 0.963 195 R CB -0.853 29.425 30.300 -0.037 0.000 0.858 195 R HN 0.641 nan 8.270 nan 0.000 0.435 196 E N -0.425 119.712 120.200 -0.106 0.000 2.136 196 E HA -0.209 4.142 4.350 0.002 0.000 0.202 196 E C 0.734 177.109 176.600 -0.374 0.000 1.019 196 E CA 2.098 58.385 56.400 -0.189 0.000 0.819 196 E CB -0.103 29.502 29.700 -0.159 0.000 0.739 196 E HN 0.469 nan 8.360 nan 0.000 0.458 197 S N -1.534 113.922 115.700 -0.407 0.000 2.603 197 S HA 0.432 4.903 4.470 0.002 0.000 0.232 197 S C 1.668 176.211 174.600 -0.095 0.000 1.016 197 S CA 0.132 58.030 58.200 -0.504 0.000 0.976 197 S CB 0.966 63.770 63.200 -0.661 0.000 0.921 197 S HN 0.382 nan 8.310 nan 0.000 0.516 198 A N 2.554 125.329 122.820 -0.074 0.000 1.940 198 A HA -0.163 4.158 4.320 0.002 0.000 0.221 198 A C 2.272 179.854 177.584 -0.005 0.000 1.190 198 A CA 2.611 54.632 52.037 -0.026 0.000 0.647 198 A CB -1.881 17.093 19.000 -0.043 0.000 0.821 198 A HN 0.562 nan 8.150 nan 0.000 0.457 199 T N 0.150 114.697 114.554 -0.012 0.000 2.652 199 T HA -0.049 4.302 4.350 0.002 0.000 0.267 199 T C 2.263 176.999 174.700 0.061 0.000 1.039 199 T CA 1.967 64.072 62.100 0.009 0.000 1.153 199 T CB -0.626 68.240 68.868 -0.002 0.000 0.863 199 T HN 0.691 nan 8.240 nan 0.000 0.428 200 A N 1.667 124.559 122.820 0.120 0.000 1.865 200 A HA -0.164 4.157 4.320 0.002 0.000 0.217 200 A C 2.198 179.937 177.584 0.258 0.000 1.191 200 A CA 2.291 54.470 52.037 0.237 0.000 0.623 200 A CB -0.678 18.536 19.000 0.357 0.000 0.826 200 A HN 0.450 nan 8.150 nan 0.000 0.444 201 K N -0.300 120.220 120.400 0.200 0.000 2.160 201 K HA -0.115 4.206 4.320 0.002 0.000 0.206 201 K C 1.810 178.399 176.600 -0.019 0.000 1.047 201 K CA 1.744 57.993 56.287 -0.062 0.000 0.930 201 K CB -0.675 31.730 32.500 -0.158 0.000 0.720 201 K HN 0.382 nan 8.250 nan 0.000 0.450 202 G N -0.536 108.277 108.800 0.022 0.000 2.403 202 G HA2 -0.150 3.811 3.960 0.002 0.000 0.216 202 G HA3 -0.150 3.811 3.960 0.002 0.000 0.216 202 G C 1.428 176.350 174.900 0.038 0.000 1.154 202 G CA 0.816 45.929 45.100 0.021 0.000 0.784 202 G HN 0.200 nan 8.290 nan 0.000 0.538 203 V N 1.189 121.138 119.914 0.059 0.000 2.379 203 V HA -0.147 3.974 4.120 0.002 0.000 0.245 203 V C 3.112 179.244 176.094 0.065 0.000 1.044 203 V CA 2.213 64.553 62.300 0.067 0.000 1.036 203 V CB -0.947 30.924 31.823 0.080 0.000 0.664 203 V HN 0.372 nan 8.190 nan 0.000 0.453 204 T N 0.936 115.535 114.554 0.076 0.000 2.580 204 T HA -0.233 4.118 4.350 0.002 0.000 0.265 204 T C 1.854 176.551 174.700 -0.005 0.000 1.063 204 T CA 2.212 64.345 62.100 0.055 0.000 1.170 204 T CB -0.425 68.467 68.868 0.041 0.000 0.863 204 T HN 0.337 nan 8.240 nan 0.000 0.418 205 I N 0.763 121.314 120.570 -0.032 0.000 2.145 205 I HA -0.271 3.900 4.170 0.002 0.000 0.244 205 I C 2.806 178.871 176.117 -0.086 0.000 1.075 205 I CA 1.084 62.349 61.300 -0.060 0.000 1.332 205 I CB -0.595 37.381 38.000 -0.041 0.000 1.033 205 I HN 0.357 nan 8.210 nan 0.000 0.410 206 C N 0.474 119.759 119.300 -0.026 0.000 2.425 206 C HA -0.111 4.349 4.460 0.002 0.000 0.277 206 C C 2.723 177.684 174.990 -0.049 0.000 1.280 206 C CA 0.604 59.622 59.018 -0.001 0.000 1.744 206 C CB -0.835 26.983 27.740 0.131 0.000 1.989 206 C HN 0.424 nan 8.230 nan 0.000 0.491 207 I N 0.628 121.189 120.570 -0.015 0.000 2.163 207 I HA -0.202 3.969 4.170 0.002 0.000 0.240 207 I C 2.507 178.578 176.117 -0.076 0.000 1.081 207 I CA 1.520 62.814 61.300 -0.010 0.000 1.353 207 I CB -0.507 37.509 38.000 0.027 0.000 1.054 207 I HN 0.282 nan 8.210 nan 0.000 0.407 208 K N 0.544 120.889 120.400 -0.091 0.000 2.059 208 K HA -0.238 4.083 4.320 0.002 0.000 0.212 208 K C 2.101 178.574 176.600 -0.211 0.000 1.050 208 K CA 1.618 57.834 56.287 -0.119 0.000 0.927 208 K CB -0.178 32.259 32.500 -0.104 0.000 0.714 208 K HN 0.275 nan 8.250 nan 0.000 0.447 209 E N 0.277 120.259 120.200 -0.363 0.000 2.051 209 E HA -0.155 4.196 4.350 0.002 0.000 0.192 209 E C 2.089 178.318 176.600 -0.619 0.000 0.991 209 E CA 1.304 57.319 56.400 -0.642 0.000 0.799 209 E CB -0.291 28.699 29.700 -1.183 0.000 0.748 209 E HN 0.349 nan 8.360 nan 0.000 0.449 210 A N 1.510 124.059 122.820 -0.452 0.000 1.930 210 A HA -0.054 4.267 4.320 0.002 0.000 0.217 210 A C 2.407 179.969 177.584 -0.037 0.000 1.175 210 A CA 1.957 53.959 52.037 -0.059 0.000 0.627 210 A CB -0.540 18.550 19.000 0.150 0.000 0.815 210 A HN 0.260 nan 8.150 nan 0.000 0.443 211 A N 0.292 123.071 122.820 -0.068 0.000 1.845 211 A HA -0.188 4.133 4.320 0.002 0.000 0.215 211 A C 2.070 179.622 177.584 -0.054 0.000 1.195 211 A CA 1.818 53.832 52.037 -0.038 0.000 0.616 211 A CB -0.561 18.416 19.000 -0.037 0.000 0.832 211 A HN 0.519 nan 8.150 nan 0.000 0.443 212 K N -0.726 119.615 120.400 -0.099 0.000 2.211 212 K HA -0.177 4.144 4.320 0.002 0.000 0.204 212 K C 1.986 178.533 176.600 -0.089 0.000 1.047 212 K CA 1.606 57.836 56.287 -0.096 0.000 0.935 212 K CB -0.101 32.321 32.500 -0.129 0.000 0.728 212 K HN 0.254 nan 8.250 nan 0.000 0.452 213 K N 0.539 120.871 120.400 -0.112 0.000 2.228 213 K HA 0.026 4.347 4.320 0.002 0.000 0.202 213 K C 1.682 178.293 176.600 0.019 0.000 1.051 213 K CA 0.833 57.064 56.287 -0.093 0.000 0.960 213 K CB 0.322 32.721 32.500 -0.169 0.000 0.743 213 K HN -0.111 nan 8.250 nan 0.000 0.458 214 R N -0.779 119.739 120.500 0.030 0.000 2.334 214 R HA 0.191 4.532 4.340 0.002 0.000 0.216 214 R C 0.199 176.518 176.300 0.032 0.000 0.905 214 R CA 0.699 56.832 56.100 0.055 0.000 1.064 214 R CB 0.285 30.623 30.300 0.064 0.000 1.046 214 R HN 0.350 nan 8.270 nan 0.000 0.508 215 G N 1.987 110.795 108.800 0.012 0.000 2.272 215 G HA2 -0.254 3.707 3.960 0.002 0.000 0.280 215 G HA3 -0.254 3.707 3.960 0.002 0.000 0.280 215 G C 0.009 174.914 174.900 0.008 0.000 1.067 215 G CA 0.057 45.161 45.100 0.007 0.000 0.902 215 G HN 0.263 nan 8.290 nan 0.000 0.500 216 I N 0.291 120.863 120.570 0.004 0.000 2.354 216 I HA 0.265 4.436 4.170 0.002 0.000 0.292 216 I C -0.325 175.791 176.117 -0.002 0.000 0.989 216 I CA -0.829 60.475 61.300 0.007 0.000 1.188 216 I CB 1.554 39.562 38.000 0.014 0.000 1.342 216 I HN -0.008 nan 8.210 nan 0.000 0.457 217 D N 6.538 126.938 120.400 0.001 0.000 2.316 217 D HA 0.247 4.888 4.640 0.002 0.000 0.245 217 D C 1.064 177.364 176.300 -0.000 0.000 1.171 217 D CA -0.108 53.889 54.000 -0.004 0.000 0.856 217 D CB 1.156 41.955 40.800 -0.002 0.000 1.090 217 D HN 0.387 nan 8.370 nan 0.000 0.476 218 I N 3.225 123.793 120.570 -0.005 0.000 2.614 218 I HA -0.214 3.956 4.170 0.002 0.000 0.258 218 I C 2.187 178.305 176.117 0.002 0.000 1.189 218 I CA 0.409 61.710 61.300 0.002 0.000 1.462 218 I CB -0.120 37.879 38.000 -0.002 0.000 1.092 218 I HN 0.178 nan 8.210 nan 0.000 0.442 219 K N 1.210 121.607 120.400 -0.005 0.000 2.173 219 K HA -0.132 4.189 4.320 0.002 0.000 0.207 219 K C 1.550 178.145 176.600 -0.008 0.000 1.046 219 K CA 1.598 57.880 56.287 -0.010 0.000 0.929 219 K CB -0.578 31.915 32.500 -0.011 0.000 0.720 219 K HN 0.517 nan 8.250 nan 0.000 0.453 220 G N -0.779 108.021 108.800 -0.000 0.000 4.658 220 G HA2 0.395 4.356 3.960 0.002 0.000 0.279 220 G HA3 0.395 4.356 3.960 0.002 0.000 0.279 220 G C -0.264 174.645 174.900 0.015 0.000 0.997 220 G CA 0.123 45.226 45.100 0.004 0.000 0.765 220 G HN 0.276 nan 8.290 nan 0.000 0.442 221 A N 0.714 123.546 122.820 0.019 0.000 2.425 221 A HA 0.656 4.977 4.320 0.002 0.000 0.249 221 A C 0.400 178.009 177.584 0.041 0.000 1.084 221 A CA -0.193 51.861 52.037 0.029 0.000 0.781 221 A CB 0.338 19.354 19.000 0.028 0.000 1.019 221 A HN 0.389 nan 8.150 nan 0.000 0.490 222 R N 1.228 121.756 120.500 0.047 0.000 2.196 222 R HA 0.455 4.796 4.340 0.002 0.000 0.340 222 R C -1.234 175.106 176.300 0.067 0.000 1.043 222 R CA -0.276 55.861 56.100 0.061 0.000 0.883 222 R CB 1.119 31.459 30.300 0.066 0.000 1.078 222 R HN 0.419 nan 8.270 nan 0.000 0.462 223 V N 4.270 124.229 119.914 0.076 0.000 2.448 223 V HA 0.320 4.441 4.120 0.002 0.000 0.295 223 V C -0.069 176.073 176.094 0.080 0.000 1.025 223 V CA -0.892 61.453 62.300 0.075 0.000 0.859 223 V CB 1.960 33.832 31.823 0.081 0.000 0.988 223 V HN 0.419 nan 8.190 nan 0.000 0.431 224 V N 5.500 125.454 119.914 0.067 0.000 2.427 224 V HA 0.489 4.610 4.120 0.002 0.000 0.286 224 V C -0.212 175.914 176.094 0.054 0.000 1.034 224 V CA -0.477 61.857 62.300 0.056 0.000 0.893 224 V CB 1.949 33.789 31.823 0.029 0.000 0.982 224 V HN 0.626 nan 8.190 nan 0.000 0.452 225 V N 5.148 125.099 119.914 0.061 0.000 2.376 225 V HA 0.368 4.489 4.120 0.002 0.000 0.287 225 V C -0.047 176.087 176.094 0.066 0.000 1.015 225 V CA -0.552 61.793 62.300 0.075 0.000 0.834 225 V CB 1.510 33.405 31.823 0.119 0.000 1.001 225 V HN 0.939 nan 8.190 nan 0.000 0.428 226 Q N 3.638 123.466 119.800 0.048 0.000 2.294 226 Q HA 0.574 4.915 4.340 0.002 0.000 0.257 226 Q C 0.198 176.238 176.000 0.065 0.000 0.955 226 Q CA 0.553 56.379 55.803 0.039 0.000 0.936 226 Q CB 1.236 29.981 28.738 0.012 0.000 1.188 226 Q HN 1.181 nan 8.270 nan 0.000 0.420 227 G N 3.129 111.986 108.800 0.095 0.000 2.911 227 G HA2 -0.202 3.759 3.960 0.002 0.000 0.686 227 G HA3 -0.202 3.759 3.960 0.002 0.000 0.686 227 G C -1.095 173.962 174.900 0.261 0.000 1.136 227 G CA -0.577 44.604 45.100 0.136 0.000 0.764 227 G HN 0.588 nan 8.290 nan 0.000 0.626 228 F N 2.974 122.956 119.950 0.053 0.000 2.814 228 F HA 0.509 5.037 4.527 0.002 0.000 0.326 228 F C 1.368 177.210 175.800 0.069 0.000 1.159 228 F CA 0.115 58.144 58.000 0.047 0.000 1.234 228 F CB 0.230 39.258 39.000 0.047 0.000 1.016 228 F HN 0.838 nan 8.300 nan 0.000 0.510 229 G N 0.333 109.190 108.800 0.095 0.000 2.468 229 G HA2 -0.110 3.851 3.960 0.002 0.000 0.264 229 G HA3 -0.110 3.851 3.960 0.002 0.000 0.264 229 G C 1.141 176.031 174.900 -0.018 0.000 1.460 229 G CA 0.014 45.157 45.100 0.071 0.000 1.060 229 G HN 0.274 nan 8.290 nan 0.000 0.543 230 N N -0.359 118.369 118.700 0.048 0.000 2.166 230 N HA -0.131 4.610 4.740 0.002 0.000 0.186 230 N C 2.329 177.906 175.510 0.112 0.000 1.019 230 N CA 1.376 54.481 53.050 0.092 0.000 0.856 230 N CB -0.140 38.400 38.487 0.088 0.000 0.993 230 N HN 0.404 nan 8.380 nan 0.000 0.426 231 A N 0.358 123.212 122.820 0.057 0.000 1.874 231 A HA 0.115 4.436 4.320 0.002 0.000 0.214 231 A C 2.325 179.940 177.584 0.053 0.000 1.189 231 A CA 1.541 53.613 52.037 0.058 0.000 0.615 231 A CB -1.179 17.841 19.000 0.033 0.000 0.830 231 A HN 0.415 nan 8.150 nan 0.000 0.443 232 G N 0.242 109.058 108.800 0.027 0.000 2.433 232 G HA2 -0.213 3.748 3.960 0.002 0.000 0.216 232 G HA3 -0.213 3.748 3.960 0.002 0.000 0.216 232 G C 2.052 176.916 174.900 -0.060 0.000 1.186 232 G CA 2.096 47.221 45.100 0.042 0.000 0.779 232 G HN 0.794 nan 8.290 nan 0.000 0.543 233 S N 0.076 115.564 115.700 -0.354 0.000 2.344 233 S HA -0.160 4.311 4.470 0.002 0.000 0.217 233 S C 2.156 176.499 174.600 -0.429 0.000 1.033 233 S CA 1.493 59.251 58.200 -0.736 0.000 1.017 233 S CB -1.032 61.488 63.200 -1.133 0.000 0.941 233 S HN 0.391 nan 8.310 nan 0.000 0.430 234 Y N 1.768 121.844 120.300 -0.373 0.000 2.181 234 Y HA -0.149 4.402 4.550 0.002 0.000 0.284 234 Y C 2.529 178.093 175.900 -0.560 0.000 1.179 234 Y CA 1.352 59.141 58.100 -0.519 0.000 1.179 234 Y CB -0.543 37.701 38.460 -0.360 0.000 0.973 234 Y HN 0.296 nan 8.280 nan 0.000 0.519 235 L N 0.219 121.423 121.223 -0.030 0.000 1.955 235 L HA -0.199 4.142 4.340 0.002 0.000 0.213 235 L C 2.481 179.398 176.870 0.078 0.000 1.072 235 L CA 2.165 57.070 54.840 0.108 0.000 0.755 235 L CB -1.396 40.739 42.059 0.127 0.000 0.888 235 L HN 0.132 nan 8.230 nan 0.000 0.432 236 A N -0.568 122.289 122.820 0.062 0.000 1.927 236 A HA -0.344 3.977 4.320 0.002 0.000 0.220 236 A C 2.497 180.135 177.584 0.089 0.000 1.185 236 A CA 2.462 54.566 52.037 0.112 0.000 0.639 236 A CB -0.836 18.285 19.000 0.202 0.000 0.820 236 A HN 0.582 nan 8.150 nan 0.000 0.451 237 K N -1.575 118.798 120.400 -0.044 0.000 2.026 237 K HA -0.145 4.176 4.320 0.002 0.000 0.208 237 K C 1.695 178.355 176.600 0.101 0.000 1.048 237 K CA 1.652 57.910 56.287 -0.048 0.000 0.929 237 K CB -0.321 32.020 32.500 -0.265 0.000 0.713 237 K HN 0.389 nan 8.250 nan 0.000 0.439 238 F N 0.867 120.892 119.950 0.124 0.000 2.202 238 F HA -0.183 4.344 4.527 0.002 0.000 0.301 238 F C 2.298 178.154 175.800 0.093 0.000 1.082 238 F CA 0.889 58.953 58.000 0.106 0.000 1.313 238 F CB -0.452 38.605 39.000 0.096 0.000 1.024 238 F HN 0.078 nan 8.300 nan 0.000 0.495 239 M N -1.253 118.513 119.600 0.276 0.000 2.200 239 M HA -0.157 4.324 4.480 0.002 0.000 0.265 239 M C 2.355 178.759 176.300 0.175 0.000 1.066 239 M CA 1.371 56.784 55.300 0.188 0.000 1.127 239 M CB -1.598 31.097 32.600 0.159 0.000 1.379 239 M HN 0.255 nan 8.290 nan 0.000 0.420 240 H N 0.656 119.786 119.070 0.099 0.000 2.321 240 H HA -0.158 4.399 4.556 0.002 0.000 0.300 240 H C 0.949 176.324 175.328 0.079 0.000 1.087 240 H CA 1.852 57.945 56.048 0.076 0.000 1.319 240 H CB 0.294 30.095 29.762 0.064 0.000 1.379 240 H HN 0.259 nan 8.280 nan 0.000 0.501 241 D N 0.425 120.903 120.400 0.130 0.000 2.219 241 D HA -0.047 4.594 4.640 0.002 0.000 0.205 241 D C 1.950 178.273 176.300 0.038 0.000 0.970 241 D CA 0.884 54.928 54.000 0.074 0.000 0.851 241 D CB -0.337 40.570 40.800 0.179 0.000 0.943 241 D HN 0.421 nan 8.370 nan 0.000 0.488 242 A N -0.109 122.749 122.820 0.064 0.000 2.239 242 A HA 0.343 4.664 4.320 0.002 0.000 0.209 242 A C 1.846 179.427 177.584 -0.006 0.000 1.171 242 A CA 1.202 53.259 52.037 0.033 0.000 0.768 242 A CB -0.330 18.701 19.000 0.052 0.000 0.790 242 A HN 0.271 nan 8.150 nan 0.000 0.478 243 G N -2.389 106.383 108.800 -0.047 0.000 2.157 243 G HA2 0.109 4.070 3.960 0.002 0.000 0.239 243 G HA3 0.109 4.070 3.960 0.002 0.000 0.239 243 G C 0.425 175.295 174.900 -0.050 0.000 0.982 243 G CA 0.298 45.349 45.100 -0.080 0.000 0.650 243 G HN 1.536 nan 8.290 nan 0.000 0.527 244 A N -0.127 122.688 122.820 -0.008 0.000 2.332 244 A HA 0.664 4.985 4.320 0.002 0.000 0.258 244 A C 0.565 178.181 177.584 0.054 0.000 1.087 244 A CA 0.146 52.202 52.037 0.031 0.000 0.802 244 A CB 0.431 19.468 19.000 0.062 0.000 1.042 244 A HN 0.321 nan 8.150 nan 0.000 0.489 245 K N 1.343 121.781 120.400 0.064 0.000 2.266 245 K HA 0.355 4.676 4.320 0.002 0.000 0.274 245 K C -1.108 175.552 176.600 0.101 0.000 1.090 245 K CA -0.273 56.065 56.287 0.085 0.000 0.925 245 K CB 1.004 33.536 32.500 0.054 0.000 1.225 245 K HN 0.411 nan 8.250 nan 0.000 0.458 246 V N 5.333 125.327 119.914 0.134 0.000 2.326 246 V HA -0.041 4.080 4.120 0.002 0.000 0.249 246 V C 1.394 177.538 176.094 0.083 0.000 1.114 246 V CA -0.047 62.319 62.300 0.111 0.000 1.028 246 V CB 0.107 32.001 31.823 0.119 0.000 1.170 246 V HN 0.618 nan 8.190 nan 0.000 0.494 247 V N 2.052 122.023 119.914 0.096 0.000 2.725 247 V HA 0.407 4.528 4.120 0.002 0.000 0.247 247 V C 1.021 177.234 176.094 0.198 0.000 1.058 247 V CA 1.017 63.387 62.300 0.117 0.000 1.080 247 V CB -0.258 31.665 31.823 0.168 0.000 0.713 247 V HN 0.689 nan 8.190 nan 0.000 0.465 248 G N 0.209 109.098 108.800 0.148 0.000 2.609 248 G HA2 0.746 4.707 3.960 0.002 0.000 0.308 248 G HA3 0.746 4.707 3.960 0.002 0.000 0.308 248 G C -1.242 173.669 174.900 0.019 0.000 1.369 248 G CA -0.519 44.639 45.100 0.098 0.000 0.958 248 G HN 0.211 nan 8.290 nan 0.000 0.499 249 I N 1.079 121.621 120.570 -0.046 0.000 2.894 249 I HA 0.631 4.802 4.170 0.002 0.000 0.302 249 I C -0.309 175.728 176.117 -0.133 0.000 1.188 249 I CA -0.904 60.334 61.300 -0.103 0.000 1.014 249 I CB 2.801 40.645 38.000 -0.259 0.000 1.242 249 I HN 0.675 nan 8.210 nan 0.000 0.430 250 S N 2.101 117.754 115.700 -0.078 0.000 2.550 250 S HA 0.673 5.144 4.470 0.002 0.000 0.270 250 S C -1.487 173.148 174.600 0.058 0.000 1.145 250 S CA -0.909 57.271 58.200 -0.034 0.000 0.852 250 S CB 2.525 65.720 63.200 -0.009 0.000 1.119 250 S HN 0.637 nan 8.310 nan 0.000 0.465 251 D N 1.065 121.524 120.400 0.097 0.000 2.668 251 D HA 0.713 5.354 4.640 0.002 0.000 0.249 251 D C 1.443 177.789 176.300 0.076 0.000 1.150 251 D CA -0.335 53.769 54.000 0.173 0.000 1.090 251 D CB -0.017 40.965 40.800 0.302 0.000 1.244 251 D HN 0.703 nan 8.370 nan 0.000 0.636 252 A N -1.374 121.431 122.820 -0.026 0.000 2.019 252 A HA -0.123 4.198 4.320 0.002 0.000 0.219 252 A C 1.655 179.032 177.584 -0.345 0.000 1.164 252 A CA 1.171 53.035 52.037 -0.288 0.000 0.644 252 A CB -1.115 17.564 19.000 -0.536 0.000 0.805 252 A HN 0.568 nan 8.150 nan 0.000 0.449 253 Y N -1.196 119.148 120.300 0.074 0.000 2.503 253 Y HA 0.416 4.967 4.550 0.002 0.000 0.278 253 Y C 1.468 177.395 175.900 0.044 0.000 1.111 253 Y CA 0.301 58.438 58.100 0.061 0.000 1.270 253 Y CB 0.200 38.704 38.460 0.073 0.000 1.063 253 Y HN 0.444 nan 8.280 nan 0.000 0.548 254 G N -1.211 107.679 108.800 0.150 0.000 2.317 254 G HA2 0.415 4.376 3.960 0.002 0.000 0.293 254 G HA3 0.415 4.376 3.960 0.002 0.000 0.293 254 G C -1.175 173.742 174.900 0.028 0.000 1.287 254 G CA -0.382 44.764 45.100 0.077 0.000 0.850 254 G HN 0.240 nan 8.290 nan 0.000 0.515 255 G N -1.336 107.459 108.800 -0.008 0.000 2.473 255 G HA2 0.710 4.671 3.960 0.002 0.000 0.321 255 G HA3 0.710 4.671 3.960 0.002 0.000 0.321 255 G C -1.572 173.277 174.900 -0.085 0.000 1.200 255 G CA -0.643 44.426 45.100 -0.053 0.000 0.963 255 G HN 0.604 nan 8.290 nan 0.000 0.483 256 L N 0.434 121.576 121.223 -0.135 0.000 2.346 256 L HA 0.592 4.933 4.340 0.002 0.000 0.274 256 L C -1.035 175.836 176.870 0.002 0.000 1.007 256 L CA -1.218 53.524 54.840 -0.163 0.000 0.818 256 L CB 1.683 43.517 42.059 -0.374 0.000 1.284 256 L HN 0.527 nan 8.230 nan 0.000 0.424 257 Y N 2.466 122.686 120.300 -0.133 0.000 2.477 257 Y HA 0.642 5.193 4.550 0.002 0.000 0.347 257 Y C -1.272 174.587 175.900 -0.067 0.000 0.981 257 Y CA -1.479 56.572 58.100 -0.081 0.000 1.033 257 Y CB 1.817 40.245 38.460 -0.052 0.000 1.245 257 Y HN 0.627 nan 8.280 nan 0.000 0.455 258 D N 7.225 127.376 120.400 -0.415 0.000 2.333 258 D HA 0.273 4.914 4.640 0.002 0.000 0.225 258 D C -2.565 173.469 176.300 -0.444 0.000 1.345 258 D CA -1.516 52.245 54.000 -0.398 0.000 0.971 258 D CB 2.271 42.968 40.800 -0.172 0.000 1.451 258 D HN 0.230 nan 8.370 nan 0.000 0.561 259 P HA -0.075 nan 4.420 nan 0.000 0.226 259 P C 0.713 177.927 177.300 -0.143 0.000 1.146 259 P CA 0.867 63.760 63.100 -0.345 0.000 0.773 259 P CB 0.490 32.029 31.700 -0.268 0.000 0.772 260 E N -1.213 118.910 120.200 -0.128 0.000 2.481 260 E HA 0.274 4.625 4.350 0.002 0.000 0.198 260 E C 0.836 177.424 176.600 -0.019 0.000 1.027 260 E CA 0.205 56.571 56.400 -0.057 0.000 0.900 260 E CB 0.003 29.672 29.700 -0.051 0.000 0.993 260 E HN 0.105 nan 8.360 nan 0.000 0.482 261 G N 1.635 110.419 108.800 -0.026 0.000 3.439 261 G HA2 -0.186 3.775 3.960 0.002 0.000 0.686 261 G HA3 -0.186 3.775 3.960 0.002 0.000 0.686 261 G C -0.289 174.621 174.900 0.017 0.000 1.075 261 G CA -0.577 44.540 45.100 0.028 0.000 0.926 261 G HN 0.080 nan 8.290 nan 0.000 0.485 262 L N 1.496 122.714 121.223 -0.010 0.000 2.499 262 L HA 0.139 4.480 4.340 0.002 0.000 0.281 262 L C 1.066 177.907 176.870 -0.047 0.000 1.234 262 L CA -0.198 54.617 54.840 -0.042 0.000 0.839 262 L CB 0.383 42.395 42.059 -0.078 0.000 1.104 262 L HN 0.623 nan 8.230 nan 0.000 0.500 263 D N 2.251 122.634 120.400 -0.028 0.000 2.489 263 D HA 0.034 4.675 4.640 0.002 0.000 0.237 263 D C 1.150 177.423 176.300 -0.045 0.000 1.212 263 D CA -0.108 53.876 54.000 -0.027 0.000 1.058 263 D CB 0.401 41.222 40.800 0.035 0.000 1.098 263 D HN 0.275 nan 8.370 nan 0.000 0.509 264 I N 2.191 122.617 120.570 -0.240 0.000 2.127 264 I HA -0.259 3.912 4.170 0.002 0.000 0.241 264 I C 1.715 177.794 176.117 -0.064 0.000 1.075 264 I CA 1.058 62.256 61.300 -0.170 0.000 1.334 264 I CB -0.686 37.129 38.000 -0.309 0.000 1.040 264 I HN 0.366 nan 8.210 nan 0.000 0.405 265 D N -0.172 120.164 120.400 -0.107 0.000 2.170 265 D HA -0.282 4.359 4.640 0.002 0.000 0.193 265 D C 2.127 178.469 176.300 0.071 0.000 1.004 265 D CA 1.620 55.616 54.000 -0.006 0.000 0.860 265 D CB -0.455 40.361 40.800 0.027 0.000 0.931 265 D HN 0.419 nan 8.370 nan 0.000 0.448 266 Y N 1.040 121.327 120.300 -0.021 0.000 2.263 266 Y HA -0.025 4.526 4.550 0.002 0.000 0.292 266 Y C 2.300 178.235 175.900 0.058 0.000 1.130 266 Y CA 0.861 58.972 58.100 0.018 0.000 1.179 266 Y CB -0.313 38.160 38.460 0.023 0.000 0.998 266 Y HN -0.096 nan 8.280 nan 0.000 0.532 267 L N -0.239 121.020 121.223 0.061 0.000 2.056 267 L HA -0.202 4.139 4.340 0.002 0.000 0.207 267 L C 1.912 178.876 176.870 0.157 0.000 1.078 267 L CA 1.258 56.107 54.840 0.016 0.000 0.749 267 L CB -0.676 41.340 42.059 -0.072 0.000 0.901 267 L HN 0.322 nan 8.230 nan 0.000 0.433 268 L N -3.557 117.790 121.223 0.206 0.000 2.599 268 L HA 0.074 4.415 4.340 0.002 0.000 0.230 268 L C 1.527 178.378 176.870 -0.032 0.000 1.141 268 L CA 1.023 55.930 54.840 0.111 0.000 0.877 268 L CB -1.080 40.919 42.059 -0.100 0.000 1.009 268 L HN 0.037 nan 8.230 nan 0.000 0.447 269 D N 0.814 121.170 120.400 -0.074 0.000 2.091 269 D HA -0.102 4.539 4.640 0.002 0.000 0.199 269 D C 2.147 178.356 176.300 -0.152 0.000 0.980 269 D CA 1.096 55.023 54.000 -0.123 0.000 0.831 269 D CB 0.159 40.868 40.800 -0.153 0.000 0.987 269 D HN 0.267 nan 8.370 nan 0.000 0.460 270 R N 0.173 120.532 120.500 -0.235 0.000 2.316 270 R HA 0.049 4.390 4.340 0.002 0.000 0.202 270 R C 0.809 177.086 176.300 -0.038 0.000 1.029 270 R CA -0.075 55.918 56.100 -0.178 0.000 1.018 270 R CB -0.176 29.975 30.300 -0.249 0.000 0.888 270 R HN 0.118 nan 8.270 nan 0.000 0.471 271 R N 2.698 123.212 120.500 0.023 0.000 2.590 271 R HA -0.037 4.304 4.340 0.002 0.000 0.274 271 R C -0.659 175.653 176.300 0.020 0.000 1.061 271 R CA -0.053 56.106 56.100 0.098 0.000 1.081 271 R CB 0.506 30.890 30.300 0.140 0.000 0.984 271 R HN 0.004 nan 8.270 nan 0.000 0.448 272 D N 1.577 122.005 120.400 0.046 0.000 2.326 272 D HA 0.098 4.739 4.640 0.002 0.000 0.248 272 D C 0.697 176.954 176.300 -0.071 0.000 1.001 272 D CA -0.498 53.495 54.000 -0.011 0.000 0.961 272 D CB 1.412 42.227 40.800 0.025 0.000 1.183 272 D HN 0.475 nan 8.370 nan 0.000 0.502 273 S N -0.244 115.323 115.700 -0.221 0.000 2.432 273 S HA -0.293 4.178 4.470 0.002 0.000 0.243 273 S C 1.192 175.519 174.600 -0.455 0.000 1.069 273 S CA 1.196 59.140 58.200 -0.426 0.000 1.047 273 S CB -0.852 61.925 63.200 -0.706 0.000 0.854 273 S HN 0.520 nan 8.310 nan 0.000 0.474 274 F N 1.644 121.592 119.950 -0.003 0.000 2.664 274 F HA 0.487 5.015 4.527 0.002 0.000 0.303 274 F C 1.867 177.793 175.800 0.211 0.000 1.092 274 F CA -0.460 57.560 58.000 0.033 0.000 1.305 274 F CB -0.145 38.777 39.000 -0.130 0.000 1.054 274 F HN 0.364 nan 8.300 nan 0.000 0.565 275 G N 1.098 110.061 108.800 0.271 0.000 2.136 275 G HA2 -0.264 3.697 3.960 0.002 0.000 0.242 275 G HA3 -0.264 3.697 3.960 0.002 0.000 0.242 275 G C 0.355 175.483 174.900 0.380 0.000 0.989 275 G CA 0.330 45.595 45.100 0.274 0.000 0.682 275 G HN 0.534 nan 8.290 nan 0.000 0.522 276 T N -2.997 111.772 114.554 0.359 0.000 2.922 276 T HA 0.717 5.068 4.350 0.002 0.000 0.285 276 T C 0.698 175.555 174.700 0.261 0.000 1.005 276 T CA 0.216 62.526 62.100 0.349 0.000 1.061 276 T CB 2.291 71.356 68.868 0.328 0.000 1.007 276 T HN 1.313 nan 8.240 nan 0.000 0.502 277 V N 1.512 121.558 119.914 0.220 0.000 3.487 277 V HA 0.112 4.233 4.120 0.002 0.000 0.263 277 V C 1.769 178.026 176.094 0.271 0.000 1.722 277 V CA 0.850 63.265 62.300 0.192 0.000 1.066 277 V CB -0.144 31.763 31.823 0.140 0.000 0.905 277 V HN 1.042 nan 8.190 nan 0.000 0.387 278 T N 0.628 115.309 114.554 0.210 0.000 2.821 278 T HA -0.138 4.213 4.350 0.002 0.000 0.267 278 T C 1.621 176.501 174.700 0.300 0.000 1.046 278 T CA 2.132 64.376 62.100 0.239 0.000 1.139 278 T CB -0.126 68.856 68.868 0.191 0.000 0.871 278 T HN 0.472 nan 8.240 nan 0.000 0.454 279 K N 0.807 121.279 120.400 0.119 0.000 2.211 279 K HA 0.034 4.355 4.320 0.002 0.000 0.204 279 K C 1.709 178.307 176.600 -0.003 0.000 1.047 279 K CA 0.828 57.126 56.287 0.018 0.000 0.935 279 K CB -0.261 32.169 32.500 -0.116 0.000 0.728 279 K HN 0.293 nan 8.250 nan 0.000 0.452 280 L N 0.082 121.260 121.223 -0.075 0.000 2.633 280 L HA -0.007 4.334 4.340 0.002 0.000 0.235 280 L C -0.033 176.452 176.870 -0.642 0.000 1.163 280 L CA 0.517 55.102 54.840 -0.424 0.000 0.859 280 L CB -0.216 41.436 42.059 -0.679 0.000 0.973 280 L HN -0.008 nan 8.230 nan 0.000 0.451 281 F N -1.629 118.323 119.950 0.003 0.000 2.593 281 F HA 0.390 4.918 4.527 0.002 0.000 0.320 281 F C 1.029 176.838 175.800 0.014 0.000 1.060 281 F CA -0.967 57.041 58.000 0.014 0.000 0.940 281 F CB 0.944 39.954 39.000 0.018 0.000 1.268 281 F HN -0.184 nan 8.300 nan 0.000 0.475 282 N N 0.085 118.903 118.700 0.196 0.000 2.166 282 N HA -0.019 4.722 4.740 0.002 0.000 0.213 282 N C -0.192 175.383 175.510 0.108 0.000 1.222 282 N CA 0.257 53.376 53.050 0.116 0.000 0.900 282 N CB 0.627 39.155 38.487 0.069 0.000 1.055 282 N HN 0.703 nan 8.380 nan 0.000 0.515 283 D N 1.599 122.078 120.400 0.132 0.000 2.460 283 D HA -0.015 4.626 4.640 0.002 0.000 0.229 283 D C 0.426 176.770 176.300 0.075 0.000 1.170 283 D CA -0.136 53.919 54.000 0.092 0.000 0.827 283 D CB -0.198 40.655 40.800 0.088 0.000 0.973 283 D HN 0.007 nan 8.370 nan 0.000 0.496 284 T N -0.522 114.081 114.554 0.082 0.000 2.860 284 T HA 0.446 4.797 4.350 0.002 0.000 0.299 284 T C 0.756 175.480 174.700 0.040 0.000 1.045 284 T CA -0.746 61.385 62.100 0.050 0.000 1.071 284 T CB 1.359 70.271 68.868 0.074 0.000 0.985 284 T HN 0.291 nan 8.240 nan 0.000 0.537 285 I N -1.100 119.481 120.570 0.019 0.000 3.023 285 I HA 0.683 4.854 4.170 0.002 0.000 0.312 285 I C 0.505 176.622 176.117 0.000 0.000 1.056 285 I CA -1.277 60.026 61.300 0.005 0.000 1.033 285 I CB 1.944 39.931 38.000 -0.022 0.000 1.233 285 I HN 0.853 nan 8.210 nan 0.000 0.462 286 T N -0.824 113.725 114.554 -0.007 0.000 2.828 286 T HA 0.202 4.553 4.350 0.002 0.000 0.290 286 T C 0.724 175.411 174.700 -0.022 0.000 1.019 286 T CA -0.380 61.717 62.100 -0.005 0.000 1.031 286 T CB 0.792 69.657 68.868 -0.005 0.000 1.001 286 T HN 0.700 nan 8.240 nan 0.000 0.531 287 N N 0.892 119.582 118.700 -0.016 0.000 2.244 287 N HA -0.131 4.610 4.740 0.002 0.000 0.183 287 N C 2.122 177.613 175.510 -0.032 0.000 1.016 287 N CA 1.208 54.243 53.050 -0.024 0.000 0.866 287 N CB -0.028 38.447 38.487 -0.019 0.000 0.980 287 N HN 0.783 nan 8.380 nan 0.000 0.430 288 Q N 0.948 120.731 119.800 -0.028 0.000 2.311 288 Q HA -0.049 4.292 4.340 0.002 0.000 0.203 288 Q C 1.023 176.997 176.000 -0.043 0.000 0.954 288 Q CA 1.050 56.836 55.803 -0.029 0.000 0.885 288 Q CB -0.276 28.450 28.738 -0.019 0.000 0.963 288 Q HN 0.393 nan 8.270 nan 0.000 0.471 289 E N 1.078 121.246 120.200 -0.054 0.000 2.072 289 E HA -0.067 4.284 4.350 0.002 0.000 0.190 289 E C 2.127 178.651 176.600 -0.128 0.000 0.982 289 E CA 0.762 57.112 56.400 -0.083 0.000 0.803 289 E CB -0.084 29.566 29.700 -0.083 0.000 0.755 289 E HN 0.263 nan 8.360 nan 0.000 0.453 290 L N 0.935 122.086 121.223 -0.120 0.000 2.079 290 L HA -0.196 4.145 4.340 0.002 0.000 0.210 290 L C 1.990 178.797 176.870 -0.105 0.000 1.081 290 L CA 1.363 56.121 54.840 -0.138 0.000 0.752 290 L CB -0.071 41.936 42.059 -0.087 0.000 0.896 290 L HN 0.121 nan 8.230 nan 0.000 0.433 291 L N -0.814 120.367 121.223 -0.070 0.000 2.456 291 L HA -0.120 4.221 4.340 0.002 0.000 0.224 291 L C 1.741 178.581 176.870 -0.050 0.000 1.148 291 L CA 0.839 55.650 54.840 -0.048 0.000 0.825 291 L CB -0.286 41.752 42.059 -0.035 0.000 0.937 291 L HN 0.341 nan 8.230 nan 0.000 0.450 292 E N -0.705 119.452 120.200 -0.071 0.000 2.526 292 E HA 0.178 4.529 4.350 0.002 0.000 0.208 292 E C 0.205 176.750 176.600 -0.091 0.000 0.997 292 E CA -0.315 56.048 56.400 -0.062 0.000 0.961 292 E CB 0.510 30.180 29.700 -0.049 0.000 1.030 292 E HN 0.296 nan 8.360 nan 0.000 0.483 293 L N 2.345 123.479 121.223 -0.149 0.000 2.615 293 L HA -0.070 4.271 4.340 0.002 0.000 0.284 293 L C 0.419 177.248 176.870 -0.068 0.000 1.237 293 L CA 0.104 54.815 54.840 -0.214 0.000 0.905 293 L CB 0.014 41.904 42.059 -0.281 0.000 1.149 293 L HN 0.084 nan 8.230 nan 0.000 0.499 294 D N 3.040 123.432 120.400 -0.013 0.000 2.434 294 D HA 0.253 4.894 4.640 0.002 0.000 0.252 294 D C -0.307 176.038 176.300 0.074 0.000 1.185 294 D CA 0.163 54.192 54.000 0.048 0.000 0.886 294 D CB 0.387 41.238 40.800 0.085 0.000 1.148 294 D HN 0.655 nan 8.370 nan 0.000 0.483 295 C N 2.138 121.471 119.300 0.054 0.000 3.216 295 C HA 0.372 4.833 4.460 0.002 0.000 0.346 295 C C 0.527 175.545 174.990 0.046 0.000 1.384 295 C CA -0.730 58.324 59.018 0.059 0.000 1.208 295 C CB 0.883 28.660 27.740 0.062 0.000 1.483 295 C HN 0.507 nan 8.230 nan 0.000 0.453 296 D N 0.626 121.054 120.400 0.047 0.000 2.197 296 D HA 0.214 4.855 4.640 0.002 0.000 0.212 296 D C 0.318 176.643 176.300 0.042 0.000 0.963 296 D CA 1.423 55.447 54.000 0.041 0.000 0.864 296 D CB 0.298 41.121 40.800 0.039 0.000 1.009 296 D HN 0.663 nan 8.370 nan 0.000 0.479 297 I N 1.643 122.240 120.570 0.045 0.000 2.439 297 I HA 0.169 4.340 4.170 0.002 0.000 0.283 297 I C -1.096 175.048 176.117 0.045 0.000 1.023 297 I CA -0.919 60.409 61.300 0.047 0.000 1.100 297 I CB 2.475 40.505 38.000 0.050 0.000 1.238 297 I HN -0.166 nan 8.210 nan 0.000 0.445 298 L N 8.594 129.839 121.223 0.038 0.000 2.289 298 L HA 0.555 4.896 4.340 0.002 0.000 0.285 298 L C -0.599 176.291 176.870 0.033 0.000 1.049 298 L CA -0.163 54.695 54.840 0.030 0.000 0.804 298 L CB 1.504 43.572 42.059 0.015 0.000 1.195 298 L HN 0.346 nan 8.230 nan 0.000 0.428 299 V N 6.951 126.887 119.914 0.037 0.000 2.289 299 V HA 0.356 4.477 4.120 0.002 0.000 0.272 299 V C -2.258 173.854 176.094 0.029 0.000 1.026 299 V CA -1.376 60.947 62.300 0.039 0.000 0.807 299 V CB 1.040 32.898 31.823 0.058 0.000 1.044 299 V HN 0.718 nan 8.190 nan 0.000 0.443 300 P HA 0.243 nan 4.420 nan 0.000 0.269 300 P C 0.240 177.539 177.300 -0.002 0.000 1.252 300 P CA 0.298 63.397 63.100 -0.001 0.000 0.780 300 P CB 0.956 32.644 31.700 -0.019 0.000 0.829 301 A N 2.955 125.782 122.820 0.012 0.000 2.616 301 A HA 0.645 4.966 4.320 0.002 0.000 0.294 301 A C 0.703 178.291 177.584 0.006 0.000 1.091 301 A CA 0.258 52.303 52.037 0.014 0.000 0.971 301 A CB 0.054 19.081 19.000 0.045 0.000 1.222 301 A HN 0.474 nan 8.150 nan 0.000 0.521 302 A N 0.197 123.010 122.820 -0.011 0.000 3.708 302 A HA 0.833 5.154 4.320 0.002 0.000 0.178 302 A C 0.468 178.016 177.584 -0.059 0.000 1.050 302 A CA 0.009 52.031 52.037 -0.025 0.000 1.245 302 A CB -0.440 18.553 19.000 -0.012 0.000 1.600 302 A HN 0.828 nan 8.150 nan 0.000 0.697 303 I N -1.066 119.464 120.570 -0.066 0.000 3.156 303 I HA 0.411 4.582 4.170 0.002 0.000 0.306 303 I C 0.006 176.091 176.117 -0.053 0.000 1.048 303 I CA -0.576 60.676 61.300 -0.080 0.000 1.207 303 I CB 0.464 38.413 38.000 -0.086 0.000 1.456 303 I HN 0.733 nan 8.210 nan 0.000 0.616 304 E N 1.445 121.621 120.200 -0.041 0.000 2.376 304 E HA 0.149 4.500 4.350 0.002 0.000 0.254 304 E C -0.556 176.038 176.600 -0.010 0.000 1.213 304 E CA -0.598 55.793 56.400 -0.014 0.000 0.945 304 E CB -0.048 29.668 29.700 0.026 0.000 1.057 304 E HN 0.663 nan 8.360 nan 0.000 0.479 305 N N 1.069 119.770 118.700 0.001 0.000 2.714 305 N HA -0.173 4.568 4.740 0.002 0.000 0.253 305 N C 0.101 175.605 175.510 -0.010 0.000 1.024 305 N CA 0.589 53.639 53.050 0.000 0.000 0.726 305 N CB -0.746 37.746 38.487 0.008 0.000 0.908 305 N HN 0.506 nan 8.380 nan 0.000 0.542 306 Q N -0.339 119.451 119.800 -0.018 0.000 2.373 306 Q HA 0.280 4.621 4.340 0.002 0.000 0.210 306 Q C 0.833 176.821 176.000 -0.021 0.000 0.913 306 Q CA 0.582 56.373 55.803 -0.020 0.000 0.911 306 Q CB 0.895 29.619 28.738 -0.023 0.000 1.040 306 Q HN 0.587 nan 8.270 nan 0.000 0.521 307 I N 2.328 122.884 120.570 -0.023 0.000 2.388 307 I HA 0.142 4.313 4.170 0.002 0.000 0.281 307 I C 0.499 176.598 176.117 -0.029 0.000 1.046 307 I CA -0.340 60.942 61.300 -0.029 0.000 1.187 307 I CB 1.171 39.150 38.000 -0.036 0.000 1.351 307 I HN -0.029 nan 8.210 nan 0.000 0.472 308 T N -0.028 114.512 114.554 -0.023 0.000 2.898 308 T HA 0.299 4.650 4.350 0.002 0.000 0.283 308 T C 0.980 175.665 174.700 -0.026 0.000 1.059 308 T CA -0.416 61.673 62.100 -0.018 0.000 0.958 308 T CB 1.048 69.912 68.868 -0.006 0.000 1.594 308 T HN 0.480 nan 8.240 nan 0.000 0.598 309 E N 0.834 121.029 120.200 -0.009 0.000 2.204 309 E HA -0.101 4.250 4.350 0.002 0.000 0.194 309 E C 1.623 178.247 176.600 0.039 0.000 0.989 309 E CA 0.999 57.403 56.400 0.006 0.000 0.824 309 E CB 0.070 29.783 29.700 0.022 0.000 0.756 309 E HN 0.753 nan 8.360 nan 0.000 0.477 310 E N -0.131 120.087 120.200 0.030 0.000 2.451 310 E HA -0.009 4.342 4.350 0.002 0.000 0.194 310 E C 0.432 177.056 176.600 0.039 0.000 1.027 310 E CA 0.094 56.521 56.400 0.046 0.000 0.914 310 E CB 0.198 29.915 29.700 0.029 0.000 1.054 310 E HN 0.173 nan 8.360 nan 0.000 0.461 311 N N -0.058 118.655 118.700 0.022 0.000 1.952 311 N HA 0.082 4.823 4.740 0.002 0.000 0.228 311 N C 1.333 176.835 175.510 -0.013 0.000 1.398 311 N CA 0.458 53.516 53.050 0.014 0.000 0.817 311 N CB -0.228 38.258 38.487 -0.001 0.000 1.101 311 N HN 0.061 nan 8.380 nan 0.000 0.498 312 A N 0.917 123.697 122.820 -0.067 0.000 1.978 312 A HA -0.141 4.180 4.320 0.002 0.000 0.220 312 A C 1.532 179.005 177.584 -0.185 0.000 1.170 312 A CA 1.573 53.517 52.037 -0.155 0.000 0.636 312 A CB -1.113 17.739 19.000 -0.247 0.000 0.810 312 A HN 0.522 nan 8.150 nan 0.000 0.448 313 H N -0.420 118.647 119.070 -0.005 0.000 2.529 313 H HA 0.040 4.597 4.556 0.002 0.000 0.277 313 H C 0.911 176.236 175.328 -0.004 0.000 0.999 313 H CA 0.960 57.006 56.048 -0.004 0.000 1.256 313 H CB 0.154 29.913 29.762 -0.003 0.000 1.402 313 H HN 0.460 nan 8.280 nan 0.000 0.566 314 N N 0.978 119.728 118.700 0.083 0.000 2.280 314 N HA 0.066 4.807 4.740 0.002 0.000 0.192 314 N C -0.003 175.517 175.510 0.017 0.000 1.109 314 N CA 0.128 53.206 53.050 0.047 0.000 0.855 314 N CB 0.479 38.986 38.487 0.033 0.000 0.974 314 N HN 0.417 nan 8.380 nan 0.000 0.482 315 I N -0.991 119.584 120.570 0.008 0.000 2.342 315 I HA 0.353 4.524 4.170 0.002 0.000 0.291 315 I C 0.667 176.787 176.117 0.006 0.000 1.010 315 I CA -0.542 60.756 61.300 -0.003 0.000 1.308 315 I CB 1.376 39.368 38.000 -0.014 0.000 1.400 315 I HN -0.245 nan 8.210 nan 0.000 0.488 316 R N 3.903 124.406 120.500 0.006 0.000 2.300 316 R HA 0.309 4.650 4.340 0.002 0.000 0.199 316 R C 0.617 176.929 176.300 0.020 0.000 0.920 316 R CA 0.061 56.169 56.100 0.015 0.000 1.046 316 R CB -0.194 30.115 30.300 0.015 0.000 0.984 316 R HN 0.799 nan 8.270 nan 0.000 0.493 317 A N 1.832 124.663 122.820 0.018 0.000 2.363 317 A HA 0.232 4.553 4.320 0.002 0.000 0.270 317 A C 0.831 178.431 177.584 0.028 0.000 1.121 317 A CA -0.294 51.758 52.037 0.026 0.000 0.800 317 A CB 0.664 19.680 19.000 0.026 0.000 1.052 317 A HN -0.061 nan 8.150 nan 0.000 0.493 318 K N 1.215 121.636 120.400 0.035 0.000 2.426 318 K HA 0.233 4.554 4.320 0.002 0.000 0.193 318 K C -0.301 176.329 176.600 0.050 0.000 1.028 318 K CA 0.810 57.120 56.287 0.039 0.000 1.047 318 K CB 0.029 32.554 32.500 0.042 0.000 0.821 318 K HN 0.706 nan 8.250 nan 0.000 0.513 319 I N 1.051 121.651 120.570 0.050 0.000 2.500 319 I HA 0.132 4.303 4.170 0.002 0.000 0.286 319 I C -1.112 175.037 176.117 0.054 0.000 1.063 319 I CA -0.996 60.342 61.300 0.064 0.000 1.062 319 I CB 2.572 40.614 38.000 0.070 0.000 1.223 319 I HN -0.353 nan 8.210 nan 0.000 0.435 320 V N 7.968 127.913 119.914 0.052 0.000 2.407 320 V HA 0.563 4.684 4.120 0.002 0.000 0.291 320 V C -1.036 175.086 176.094 0.046 0.000 1.018 320 V CA -0.232 62.092 62.300 0.039 0.000 0.842 320 V CB 1.841 33.674 31.823 0.017 0.000 0.996 320 V HN 0.409 nan 8.190 nan 0.000 0.426 321 V N 6.306 126.250 119.914 0.049 0.000 2.370 321 V HA 0.469 4.590 4.120 0.002 0.000 0.283 321 V C 0.178 176.288 176.094 0.026 0.000 1.023 321 V CA -0.507 61.826 62.300 0.056 0.000 0.857 321 V CB 1.574 33.442 31.823 0.075 0.000 0.985 321 V HN 0.962 nan 8.190 nan 0.000 0.443 322 E N 3.373 123.575 120.200 0.004 0.000 1.996 322 E HA 0.380 4.731 4.350 0.002 0.000 0.280 322 E C 0.761 177.338 176.600 -0.038 0.000 1.092 322 E CA -0.063 56.317 56.400 -0.033 0.000 0.862 322 E CB 1.342 30.997 29.700 -0.075 0.000 1.066 322 E HN 0.821 nan 8.360 nan 0.000 0.396 323 A N 3.198 126.005 122.820 -0.022 0.000 2.132 323 A HA 0.252 4.573 4.320 0.002 0.000 0.213 323 A C 1.034 178.587 177.584 -0.051 0.000 1.154 323 A CA 0.421 52.447 52.037 -0.018 0.000 0.753 323 A CB 0.389 19.399 19.000 0.016 0.000 0.826 323 A HN 0.546 nan 8.150 nan 0.000 0.469 324 A N 0.149 122.926 122.820 -0.072 0.000 2.306 324 A HA 0.569 4.890 4.320 0.002 0.000 0.330 324 A C -0.408 177.067 177.584 -0.181 0.000 1.146 324 A CA -0.781 51.197 52.037 -0.099 0.000 0.827 324 A CB 0.108 19.063 19.000 -0.075 0.000 1.178 324 A HN 0.451 nan 8.150 nan 0.000 0.490 325 N N 0.799 119.371 118.700 -0.214 0.000 2.454 325 N HA 0.388 5.129 4.740 0.002 0.000 0.260 325 N C 0.850 176.168 175.510 -0.320 0.000 1.218 325 N CA 1.177 53.980 53.050 -0.413 0.000 0.904 325 N CB 0.440 38.762 38.487 -0.275 0.000 1.065 325 N HN 1.160 nan 8.380 nan 0.000 0.462 326 G N 2.391 110.878 108.800 -0.523 0.000 2.357 326 G HA2 -0.182 3.779 3.960 0.002 0.000 0.282 326 G HA3 -0.182 3.779 3.960 0.002 0.000 0.282 326 G C -1.809 173.044 174.900 -0.078 0.000 0.910 326 G CA -0.476 44.496 45.100 -0.213 0.000 1.267 326 G HN 0.531 nan 8.290 nan 0.000 0.476 327 P HA 0.101 nan 4.420 nan 0.000 0.234 327 P C 1.052 178.328 177.300 -0.039 0.000 1.175 327 P CA 1.560 64.625 63.100 -0.059 0.000 0.801 327 P CB 0.587 32.248 31.700 -0.066 0.000 0.891 328 T N -2.728 111.801 114.554 -0.041 0.000 2.863 328 T HA 0.537 4.888 4.350 0.002 0.000 0.285 328 T C 0.127 174.820 174.700 -0.012 0.000 1.009 328 T CA -0.501 61.581 62.100 -0.029 0.000 0.989 328 T CB 1.470 70.316 68.868 -0.037 0.000 1.004 328 T HN -0.043 nan 8.240 nan 0.000 0.455 329 T N 1.655 116.204 114.554 -0.008 0.000 2.770 329 T HA 0.406 4.757 4.350 0.002 0.000 0.281 329 T C 1.676 176.371 174.700 -0.010 0.000 0.981 329 T CA -0.905 61.198 62.100 0.004 0.000 0.955 329 T CB 0.222 69.091 68.868 0.003 0.000 1.060 329 T HN 0.574 nan 8.240 nan 0.000 0.531 330 L N 0.273 121.492 121.223 -0.006 0.000 1.944 330 L HA -0.130 4.211 4.340 0.002 0.000 0.218 330 L C 3.075 179.927 176.870 -0.031 0.000 1.075 330 L CA 1.938 56.765 54.840 -0.022 0.000 0.767 330 L CB -0.805 41.243 42.059 -0.019 0.000 0.890 330 L HN 0.730 nan 8.230 nan 0.000 0.434 331 E N 0.276 120.460 120.200 -0.026 0.000 2.118 331 E HA -0.173 4.178 4.350 0.002 0.000 0.195 331 E C 2.101 178.667 176.600 -0.057 0.000 0.992 331 E CA 1.192 57.572 56.400 -0.032 0.000 0.804 331 E CB -0.645 29.045 29.700 -0.017 0.000 0.741 331 E HN 0.530 nan 8.360 nan 0.000 0.458 332 G N -0.093 108.675 108.800 -0.054 0.000 2.469 332 G HA2 -0.324 3.637 3.960 0.002 0.000 0.219 332 G HA3 -0.324 3.637 3.960 0.002 0.000 0.219 332 G C 1.711 176.565 174.900 -0.076 0.000 1.150 332 G CA 1.545 46.602 45.100 -0.072 0.000 0.763 332 G HN 0.274 nan 8.290 nan 0.000 0.561 333 T N -0.146 114.374 114.554 -0.057 0.000 2.812 333 T HA -0.003 4.348 4.350 0.002 0.000 0.264 333 T C 2.231 176.896 174.700 -0.058 0.000 1.042 333 T CA 1.389 63.456 62.100 -0.055 0.000 1.140 333 T CB -0.086 68.752 68.868 -0.050 0.000 0.870 333 T HN 0.361 nan 8.240 nan 0.000 0.445 334 K N 0.828 121.195 120.400 -0.055 0.000 2.026 334 K HA -0.040 4.281 4.320 0.002 0.000 0.208 334 K C 2.221 178.787 176.600 -0.057 0.000 1.048 334 K CA 1.250 57.508 56.287 -0.048 0.000 0.929 334 K CB -0.319 32.159 32.500 -0.036 0.000 0.713 334 K HN 0.285 nan 8.250 nan 0.000 0.439 335 I N 1.463 121.978 120.570 -0.092 0.000 2.151 335 I HA -0.343 3.828 4.170 0.002 0.000 0.243 335 I C 2.277 178.319 176.117 -0.126 0.000 1.080 335 I CA 1.286 62.493 61.300 -0.156 0.000 1.339 335 I CB -0.340 37.443 38.000 -0.362 0.000 1.039 335 I HN 0.237 nan 8.210 nan 0.000 0.409 336 L N -0.046 121.113 121.223 -0.107 0.000 2.127 336 L HA -0.229 4.112 4.340 0.002 0.000 0.211 336 L C 2.590 179.436 176.870 -0.040 0.000 1.089 336 L CA 1.226 56.025 54.840 -0.068 0.000 0.757 336 L CB -0.519 41.508 42.059 -0.053 0.000 0.899 336 L HN 0.268 nan 8.230 nan 0.000 0.434 337 S N -0.678 114.997 115.700 -0.040 0.000 2.348 337 S HA -0.124 4.347 4.470 0.002 0.000 0.219 337 S C 1.452 176.042 174.600 -0.017 0.000 1.033 337 S CA 0.805 58.988 58.200 -0.029 0.000 0.974 337 S CB -0.184 62.995 63.200 -0.035 0.000 0.868 337 S HN 0.415 nan 8.310 nan 0.000 0.459 338 D N 2.081 122.472 120.400 -0.015 0.000 2.154 338 D HA -0.182 4.459 4.640 0.002 0.000 0.190 338 D C 1.356 177.666 176.300 0.016 0.000 1.003 338 D CA 1.224 55.227 54.000 0.006 0.000 0.849 338 D CB -0.298 40.517 40.800 0.025 0.000 0.942 338 D HN 0.549 nan 8.370 nan 0.000 0.446 339 R N 0.901 121.410 120.500 0.015 0.000 3.782 339 R HA 0.189 4.530 4.340 0.002 0.000 0.291 339 R C -0.327 175.982 176.300 0.016 0.000 1.539 339 R CA -0.083 56.032 56.100 0.025 0.000 1.345 339 R CB -0.337 29.990 30.300 0.046 0.000 1.408 339 R HN -0.199 nan 8.270 nan 0.000 0.654 340 D N 0.968 121.374 120.400 0.010 0.000 2.737 340 D HA -0.194 4.447 4.640 0.002 0.000 0.233 340 D C -0.753 175.559 176.300 0.021 0.000 1.155 340 D CA 0.772 54.780 54.000 0.014 0.000 0.667 340 D CB -0.735 40.077 40.800 0.020 0.000 1.060 340 D HN 0.620 nan 8.370 nan 0.000 0.427 341 I N 0.241 120.819 120.570 0.014 0.000 2.392 341 I HA 0.245 4.416 4.170 0.002 0.000 0.295 341 I C 0.439 176.573 176.117 0.029 0.000 0.985 341 I CA -1.308 60.005 61.300 0.022 0.000 1.221 341 I CB 1.382 39.388 38.000 0.009 0.000 1.366 341 I HN 0.034 nan 8.210 nan 0.000 0.467 342 L N 7.829 129.086 121.223 0.056 0.000 2.295 342 L HA 0.361 4.702 4.340 0.002 0.000 0.288 342 L C -0.778 176.138 176.870 0.077 0.000 1.079 342 L CA 0.042 54.933 54.840 0.085 0.000 0.830 342 L CB 0.587 42.734 42.059 0.147 0.000 1.200 342 L HN 0.500 nan 8.230 nan 0.000 0.438 343 L N 6.481 127.731 121.223 0.046 0.000 2.276 343 L HA 0.511 4.852 4.340 0.002 0.000 0.286 343 L C -0.858 176.033 176.870 0.036 0.000 1.024 343 L CA -0.411 54.448 54.840 0.033 0.000 0.826 343 L CB 1.265 43.324 42.059 0.000 0.000 1.211 343 L HN 0.392 nan 8.230 nan 0.000 0.422 344 V N 7.543 127.499 119.914 0.070 0.000 2.389 344 V HA 0.310 4.431 4.120 0.002 0.000 0.264 344 V C -1.886 174.226 176.094 0.030 0.000 1.049 344 V CA -1.417 60.927 62.300 0.073 0.000 0.932 344 V CB 0.374 32.310 31.823 0.187 0.000 1.011 344 V HN 0.698 nan 8.190 nan 0.000 0.475 345 P HA 0.130 nan 4.420 nan 0.000 0.272 345 P C 0.403 177.680 177.300 -0.040 0.000 1.223 345 P CA -0.324 62.770 63.100 -0.010 0.000 0.784 345 P CB 0.643 32.362 31.700 0.032 0.000 0.923 346 D N 1.306 121.640 120.400 -0.111 0.000 2.123 346 D HA -0.173 4.468 4.640 0.002 0.000 0.196 346 D C 1.428 177.631 176.300 -0.161 0.000 0.992 346 D CA 1.642 55.532 54.000 -0.183 0.000 0.833 346 D CB -1.572 39.007 40.800 -0.369 0.000 0.954 346 D HN 0.234 nan 8.370 nan 0.000 0.455 347 V N -1.869 117.960 119.914 -0.141 0.000 3.026 347 V HA -0.080 4.041 4.120 0.002 0.000 0.265 347 V C 2.166 178.232 176.094 -0.047 0.000 1.121 347 V CA 1.162 63.405 62.300 -0.094 0.000 1.142 347 V CB -0.894 30.871 31.823 -0.096 0.000 0.730 347 V HN 0.189 nan 8.190 nan 0.000 0.503 348 L N 1.081 122.289 121.223 -0.025 0.000 2.379 348 L HA 0.564 4.905 4.340 0.002 0.000 0.190 348 L C 2.541 179.424 176.870 0.022 0.000 1.111 348 L CA 1.949 56.794 54.840 0.009 0.000 0.820 348 L CB -1.080 40.994 42.059 0.025 0.000 1.046 348 L HN 0.109 nan 8.230 nan 0.000 0.485 349 A N -0.442 122.392 122.820 0.024 0.000 1.978 349 A HA -0.182 4.139 4.320 0.002 0.000 0.220 349 A C 2.219 179.810 177.584 0.011 0.000 1.170 349 A CA 1.981 54.041 52.037 0.039 0.000 0.636 349 A CB -1.088 17.937 19.000 0.040 0.000 0.810 349 A HN 0.665 nan 8.150 nan 0.000 0.448 350 S N -1.183 114.502 115.700 -0.025 0.000 2.605 350 S HA 0.478 4.949 4.470 0.002 0.000 0.217 350 S C 1.240 175.823 174.600 -0.029 0.000 0.958 350 S CA 0.526 58.705 58.200 -0.034 0.000 0.919 350 S CB 0.022 63.178 63.200 -0.075 0.000 0.780 350 S HN 0.777 nan 8.310 nan 0.000 0.507 351 A N 0.907 123.715 122.820 -0.020 0.000 2.302 351 A HA 0.588 4.909 4.320 0.002 0.000 0.219 351 A C 1.857 179.422 177.584 -0.031 0.000 1.243 351 A CA 0.282 52.305 52.037 -0.023 0.000 0.856 351 A CB -0.928 18.061 19.000 -0.018 0.000 0.893 351 A HN 0.586 nan 8.150 nan 0.000 0.491 352 G N -0.019 108.766 108.800 -0.025 0.000 2.448 352 G HA2 0.074 4.035 3.960 0.002 0.000 0.218 352 G HA3 0.074 4.035 3.960 0.002 0.000 0.218 352 G C 1.386 176.247 174.900 -0.065 0.000 1.135 352 G CA 1.039 46.116 45.100 -0.038 0.000 0.784 352 G HN 0.564 nan 8.290 nan 0.000 0.543 353 G N 1.096 109.865 108.800 -0.051 0.000 2.480 353 G HA2 -0.213 3.748 3.960 0.002 0.000 0.216 353 G HA3 -0.213 3.748 3.960 0.002 0.000 0.216 353 G C 1.880 176.740 174.900 -0.067 0.000 1.200 353 G CA 2.102 47.167 45.100 -0.058 0.000 0.782 353 G HN 0.424 nan 8.290 nan 0.000 0.554 354 V N 0.403 120.288 119.914 -0.049 0.000 2.287 354 V HA -0.199 3.922 4.120 0.002 0.000 0.248 354 V C 2.944 179.019 176.094 -0.032 0.000 1.053 354 V CA 2.524 64.814 62.300 -0.016 0.000 1.027 354 V CB -1.683 30.146 31.823 0.010 0.000 0.646 354 V HN 0.360 nan 8.190 nan 0.000 0.447 355 T N 0.847 115.328 114.554 -0.122 0.000 2.665 355 T HA -0.183 4.168 4.350 0.002 0.000 0.268 355 T C 1.951 176.228 174.700 -0.705 0.000 1.035 355 T CA 2.035 63.959 62.100 -0.293 0.000 1.151 355 T CB -0.449 68.270 68.868 -0.248 0.000 0.862 355 T HN 0.357 nan 8.240 nan 0.000 0.438 356 V N 1.064 120.668 119.914 -0.518 0.000 2.488 356 V HA -0.104 4.017 4.120 0.002 0.000 0.246 356 V C 2.706 178.683 176.094 -0.196 0.000 1.046 356 V CA 1.351 63.374 62.300 -0.460 0.000 1.053 356 V CB -0.791 30.951 31.823 -0.135 0.000 0.679 356 V HN 0.408 nan 8.190 nan 0.000 0.458 357 S N -0.572 115.069 115.700 -0.098 0.000 2.365 357 S HA -0.293 4.178 4.470 0.002 0.000 0.225 357 S C 1.913 176.588 174.600 0.125 0.000 1.039 357 S CA 2.383 60.584 58.200 0.002 0.000 1.033 357 S CB -0.491 62.706 63.200 -0.005 0.000 0.887 357 S HN 0.733 nan 8.310 nan 0.000 0.447 358 Y N 1.592 121.919 120.300 0.046 0.000 2.165 358 Y HA -0.176 4.375 4.550 0.002 0.000 0.286 358 Y C 1.771 177.826 175.900 0.257 0.000 1.155 358 Y CA 1.322 59.543 58.100 0.202 0.000 1.164 358 Y CB -0.842 37.616 38.460 -0.004 0.000 0.978 358 Y HN 0.336 nan 8.280 nan 0.000 0.513 359 F N 0.528 120.336 119.950 -0.236 0.000 2.069 359 F HA -0.286 4.241 4.527 0.001 0.000 0.298 359 F C 2.641 178.044 175.800 -0.662 0.000 1.113 359 F CA 1.300 58.924 58.000 -0.628 0.000 1.214 359 F CB -0.588 38.139 39.000 -0.455 0.000 0.978 359 F HN 0.140 nan 8.300 nan 0.000 0.474 360 E N -0.044 120.079 120.200 -0.130 0.000 2.097 360 E HA -0.313 4.038 4.350 0.002 0.000 0.196 360 E C 1.990 178.535 176.600 -0.091 0.000 1.000 360 E CA 1.922 58.253 56.400 -0.116 0.000 0.804 360 E CB -0.421 29.275 29.700 -0.006 0.000 0.740 360 E HN 0.540 nan 8.360 nan 0.000 0.454 361 W N 0.221 121.413 121.300 -0.181 0.000 2.418 361 W HA -0.115 4.546 4.660 0.002 0.000 0.292 361 W C 1.843 178.246 176.519 -0.194 0.000 1.213 361 W CA 1.196 58.480 57.345 -0.102 0.000 1.283 361 W CB -0.208 29.308 29.460 0.094 0.000 1.119 361 W HN -0.086 nan 8.180 nan 0.000 0.542 362 V N 1.151 120.843 119.914 -0.369 0.000 2.295 362 V HA -0.353 3.768 4.120 0.002 0.000 0.246 362 V C 2.288 178.072 176.094 -0.517 0.000 1.049 362 V CA 2.440 64.420 62.300 -0.533 0.000 1.024 362 V CB -1.175 30.371 31.823 -0.462 0.000 0.648 362 V HN 0.244 nan 8.190 nan 0.000 0.447 363 Q N 0.023 119.442 119.800 -0.634 0.000 2.124 363 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 363 Q C 2.176 177.760 176.000 -0.694 0.000 0.977 363 Q CA 1.561 56.904 55.803 -0.767 0.000 0.850 363 Q CB -0.291 27.827 28.738 -1.033 0.000 0.901 363 Q HN 0.636 nan 8.270 nan 0.000 0.429 364 N N 0.672 119.102 118.700 -0.449 0.000 2.142 364 N HA -0.104 4.637 4.740 0.002 0.000 0.186 364 N C 1.375 176.720 175.510 -0.276 0.000 1.023 364 N CA 0.901 53.805 53.050 -0.244 0.000 0.852 364 N CB -0.374 38.044 38.487 -0.115 0.000 0.998 364 N HN 0.249 nan 8.380 nan 0.000 0.424 365 N N 1.363 119.791 118.700 -0.455 0.000 2.149 365 N HA -0.129 4.612 4.740 0.002 0.000 0.188 365 N C 1.567 176.927 175.510 -0.249 0.000 1.019 365 N CA 1.030 53.827 53.050 -0.422 0.000 0.857 365 N CB -0.149 37.949 38.487 -0.649 0.000 0.997 365 N HN 0.534 nan 8.380 nan 0.000 0.426 366 Q N -1.163 118.496 119.800 -0.236 0.000 2.297 366 Q HA 0.197 4.538 4.340 0.002 0.000 0.203 366 Q C 0.744 176.709 176.000 -0.058 0.000 0.931 366 Q CA 0.610 56.339 55.803 -0.124 0.000 0.885 366 Q CB 0.491 29.185 28.738 -0.073 0.000 0.991 366 Q HN 0.383 nan 8.270 nan 0.000 0.498 367 G N 1.350 110.087 108.800 -0.105 0.000 2.160 367 G HA2 -0.283 3.678 3.960 0.002 0.000 0.244 367 G HA3 -0.283 3.678 3.960 0.002 0.000 0.244 367 G C -0.540 174.447 174.900 0.146 0.000 1.022 367 G CA 0.139 45.258 45.100 0.033 0.000 0.741 367 G HN 0.280 nan 8.290 nan 0.000 0.508 368 F N 0.041 119.836 119.950 -0.260 0.000 2.581 368 F HA 0.716 5.244 4.527 0.001 0.000 0.311 368 F C -0.675 174.974 175.800 -0.253 0.000 1.113 368 F CA -1.619 56.340 58.000 -0.068 0.000 0.935 368 F CB 1.309 40.312 39.000 0.005 0.000 1.232 368 F HN 0.054 nan 8.300 nan 0.000 0.445 369 Y N 3.388 123.443 120.300 -0.409 0.000 2.468 369 Y HA 0.439 4.990 4.550 0.001 0.000 0.342 369 Y C -0.856 175.083 175.900 0.065 0.000 1.021 369 Y CA -0.814 57.197 58.100 -0.149 0.000 1.079 369 Y CB 1.234 39.594 38.460 -0.166 0.000 1.226 369 Y HN 0.444 nan 8.280 nan 0.000 0.460 370 W N 1.344 122.669 121.300 0.042 0.000 2.283 370 W HA 0.461 5.122 4.660 0.002 0.000 0.341 370 W C 0.237 176.832 176.519 0.126 0.000 1.206 370 W CA -1.677 55.696 57.345 0.045 0.000 1.294 370 W CB 0.768 30.236 29.460 0.014 0.000 1.154 370 W HN 0.495 nan 8.180 nan 0.000 0.613 371 S N 0.172 116.030 115.700 0.263 0.000 2.632 371 S HA 0.154 4.625 4.470 0.002 0.000 0.267 371 S C 0.878 175.530 174.600 0.087 0.000 1.276 371 S CA -0.426 57.838 58.200 0.108 0.000 0.998 371 S CB 1.211 64.415 63.200 0.006 0.000 0.953 371 S HN 0.552 nan 8.310 nan 0.000 0.547 372 E N 1.078 121.199 120.200 -0.130 0.000 2.097 372 E HA -0.237 4.114 4.350 0.002 0.000 0.196 372 E C 1.576 178.190 176.600 0.023 0.000 1.000 372 E CA 1.647 58.020 56.400 -0.044 0.000 0.804 372 E CB -0.372 29.237 29.700 -0.151 0.000 0.740 372 E HN 0.760 nan 8.360 nan 0.000 0.454 373 E N 1.272 121.463 120.200 -0.015 0.000 2.077 373 E HA -0.167 4.184 4.350 0.002 0.000 0.193 373 E C 1.912 178.508 176.600 -0.006 0.000 0.989 373 E CA 1.172 57.564 56.400 -0.013 0.000 0.800 373 E CB -0.066 29.614 29.700 -0.033 0.000 0.746 373 E HN 0.328 nan 8.360 nan 0.000 0.452 374 E N -0.194 120.002 120.200 -0.005 0.000 2.072 374 E HA -0.124 4.227 4.350 0.002 0.000 0.191 374 E C 2.015 178.626 176.600 0.018 0.000 0.985 374 E CA 1.012 57.369 56.400 -0.072 0.000 0.801 374 E CB 0.073 29.671 29.700 -0.169 0.000 0.750 374 E HN 0.043 nan 8.360 nan 0.000 0.452 375 V N 1.045 121.084 119.914 0.208 0.000 2.307 375 V HA -0.243 3.878 4.120 0.002 0.000 0.245 375 V C 2.311 178.573 176.094 0.280 0.000 1.045 375 V CA 1.977 64.489 62.300 0.352 0.000 1.024 375 V CB -0.415 31.655 31.823 0.412 0.000 0.651 375 V HN 0.212 nan 8.190 nan 0.000 0.449 376 E N 0.657 120.952 120.200 0.159 0.000 2.085 376 E HA -0.282 4.069 4.350 0.002 0.000 0.194 376 E C 2.162 178.811 176.600 0.082 0.000 0.994 376 E CA 2.148 58.605 56.400 0.095 0.000 0.801 376 E CB -0.266 29.452 29.700 0.030 0.000 0.743 376 E HN 0.711 nan 8.360 nan 0.000 0.453 377 E N -0.072 120.156 120.200 0.047 0.000 2.028 377 E HA -0.237 4.114 4.350 0.002 0.000 0.191 377 E C 2.064 178.692 176.600 0.047 0.000 0.988 377 E CA 1.396 57.806 56.400 0.016 0.000 0.799 377 E CB -0.161 29.517 29.700 -0.036 0.000 0.755 377 E HN 0.099 nan 8.360 nan 0.000 0.447 378 K N 0.131 120.551 120.400 0.033 0.000 2.063 378 K HA -0.176 4.145 4.320 0.002 0.000 0.208 378 K C 2.172 178.990 176.600 0.362 0.000 1.048 378 K CA 1.243 57.574 56.287 0.074 0.000 0.928 378 K CB -0.348 31.993 32.500 -0.265 0.000 0.713 378 K HN 0.174 nan 8.250 nan 0.000 0.442 379 L N 1.588 123.112 121.223 0.502 0.000 1.971 379 L HA -0.226 4.115 4.340 0.002 0.000 0.215 379 L C 2.145 179.135 176.870 0.199 0.000 1.072 379 L CA 2.360 57.443 54.840 0.405 0.000 0.758 379 L CB -0.934 41.302 42.059 0.295 0.000 0.889 379 L HN 0.385 nan 8.230 nan 0.000 0.433 380 E N -0.304 119.972 120.200 0.127 0.000 2.058 380 E HA -0.326 4.025 4.350 0.002 0.000 0.194 380 E C 2.326 178.965 176.600 0.066 0.000 0.997 380 E CA 1.895 58.332 56.400 0.061 0.000 0.801 380 E CB -0.332 29.381 29.700 0.021 0.000 0.746 380 E HN 0.566 nan 8.360 nan 0.000 0.450 381 K N -0.190 120.258 120.400 0.080 0.000 2.063 381 K HA -0.187 4.134 4.320 0.002 0.000 0.208 381 K C 2.123 178.775 176.600 0.087 0.000 1.048 381 K CA 1.906 58.233 56.287 0.067 0.000 0.928 381 K CB -0.094 32.441 32.500 0.057 0.000 0.713 381 K HN 0.226 nan 8.250 nan 0.000 0.442 382 M N -0.255 119.423 119.600 0.131 0.000 2.156 382 M HA -0.096 4.385 4.480 0.002 0.000 0.264 382 M C 2.338 178.697 176.300 0.099 0.000 1.067 382 M CA 1.209 56.585 55.300 0.126 0.000 1.131 382 M CB -0.159 32.549 32.600 0.181 0.000 1.368 382 M HN 0.220 nan 8.290 nan 0.000 0.416 383 M N 0.478 120.135 119.600 0.095 0.000 2.059 383 M HA -0.145 4.336 4.480 0.002 0.000 0.259 383 M C 1.956 178.321 176.300 0.108 0.000 1.072 383 M CA 1.808 57.161 55.300 0.088 0.000 1.117 383 M CB -0.496 32.144 32.600 0.067 0.000 1.320 383 M HN 0.014 nan 8.290 nan 0.000 0.408 384 V N 0.571 120.528 119.914 0.072 0.000 2.278 384 V HA -0.371 3.750 4.120 0.002 0.000 0.251 384 V C 2.432 178.592 176.094 0.110 0.000 1.062 384 V CA 2.451 64.786 62.300 0.058 0.000 1.038 384 V CB -0.988 30.840 31.823 0.008 0.000 0.646 384 V HN 0.615 nan 8.190 nan 0.000 0.447 385 K N -0.339 120.115 120.400 0.091 0.000 2.103 385 K HA -0.183 4.138 4.320 0.002 0.000 0.207 385 K C 2.257 178.921 176.600 0.107 0.000 1.048 385 K CA 1.909 58.249 56.287 0.089 0.000 0.930 385 K CB -0.182 32.361 32.500 0.070 0.000 0.716 385 K HN 0.463 nan 8.250 nan 0.000 0.444 386 S N 0.124 115.893 115.700 0.115 0.000 2.377 386 S HA -0.062 4.409 4.470 0.002 0.000 0.223 386 S C 1.434 176.117 174.600 0.137 0.000 1.030 386 S CA 0.865 59.127 58.200 0.103 0.000 0.970 386 S CB -0.351 62.897 63.200 0.081 0.000 0.830 386 S HN 0.423 nan 8.310 nan 0.000 0.473 387 F N 3.301 123.275 119.950 0.040 0.000 2.126 387 F HA -0.188 4.340 4.527 0.002 0.000 0.299 387 F C 1.982 177.834 175.800 0.086 0.000 1.096 387 F CA 1.372 59.406 58.000 0.055 0.000 1.255 387 F CB -0.255 38.760 39.000 0.025 0.000 0.997 387 F HN 0.133 nan 8.300 nan 0.000 0.479 388 N N 0.832 119.757 118.700 0.375 0.000 2.142 388 N HA -0.176 4.565 4.740 0.002 0.000 0.186 388 N C 1.424 177.030 175.510 0.160 0.000 1.023 388 N CA 1.297 54.515 53.050 0.280 0.000 0.852 388 N CB -0.787 37.817 38.487 0.195 0.000 0.998 388 N HN 0.328 nan 8.380 nan 0.000 0.424 389 N N 1.027 119.791 118.700 0.107 0.000 2.149 389 N HA -0.060 4.681 4.740 0.002 0.000 0.188 389 N C 1.827 177.358 175.510 0.035 0.000 1.019 389 N CA 0.674 53.764 53.050 0.065 0.000 0.857 389 N CB -0.186 38.332 38.487 0.052 0.000 0.997 389 N HN 0.362 nan 8.380 nan 0.000 0.426 390 I N -0.770 119.799 120.570 -0.001 0.000 2.277 390 I HA -0.222 3.949 4.170 0.002 0.000 0.243 390 I C 2.112 178.176 176.117 -0.088 0.000 1.094 390 I CA 0.674 61.939 61.300 -0.058 0.000 1.393 390 I CB -0.372 37.561 38.000 -0.112 0.000 1.078 390 I HN 0.028 nan 8.210 nan 0.000 0.417 391 Y N 1.946 122.084 120.300 -0.270 0.000 2.207 391 Y HA -0.277 4.274 4.550 0.002 0.000 0.287 391 Y C 2.444 178.299 175.900 -0.075 0.000 1.156 391 Y CA 1.864 59.823 58.100 -0.236 0.000 1.182 391 Y CB -0.019 38.288 38.460 -0.256 0.000 0.979 391 Y HN 0.146 nan 8.280 nan 0.000 0.521 392 E N -0.435 119.849 120.200 0.140 0.000 2.072 392 E HA -0.209 4.142 4.350 0.002 0.000 0.190 392 E C 2.245 178.841 176.600 -0.006 0.000 0.982 392 E CA 1.232 57.687 56.400 0.090 0.000 0.803 392 E CB -0.188 29.584 29.700 0.120 0.000 0.755 392 E HN 0.482 nan 8.360 nan 0.000 0.453 393 M N 0.041 119.634 119.600 -0.012 0.000 2.296 393 M HA -0.067 4.414 4.480 0.002 0.000 0.265 393 M C 2.049 178.315 176.300 -0.058 0.000 1.064 393 M CA 1.047 56.333 55.300 -0.023 0.000 1.109 393 M CB 0.070 32.666 32.600 -0.005 0.000 1.396 393 M HN 0.150 nan 8.290 nan 0.000 0.430 394 A N 0.472 123.229 122.820 -0.107 0.000 1.969 394 A HA -0.152 4.169 4.320 0.002 0.000 0.218 394 A C 1.705 179.192 177.584 -0.161 0.000 1.169 394 A CA 1.648 53.599 52.037 -0.144 0.000 0.635 394 A CB -0.670 18.204 19.000 -0.211 0.000 0.810 394 A HN 0.498 nan 8.150 nan 0.000 0.445 395 N N 1.006 119.592 118.700 -0.189 0.000 2.022 395 N HA -0.134 4.607 4.740 0.002 0.000 0.195 395 N C 1.349 176.813 175.510 -0.077 0.000 1.063 395 N CA 1.567 54.527 53.050 -0.149 0.000 0.851 395 N CB -0.584 37.831 38.487 -0.120 0.000 1.050 395 N HN 0.442 nan 8.380 nan 0.000 0.425 396 N N 0.814 119.485 118.700 -0.048 0.000 2.322 396 N HA -0.167 4.574 4.740 0.002 0.000 0.189 396 N C 1.001 176.493 175.510 -0.029 0.000 1.012 396 N CA 0.849 53.883 53.050 -0.026 0.000 0.880 396 N CB -0.067 38.413 38.487 -0.012 0.000 0.967 396 N HN 0.274 nan 8.380 nan 0.000 0.439 397 R N 0.201 120.678 120.500 -0.039 0.000 2.397 397 R HA 0.219 4.560 4.340 0.002 0.000 0.241 397 R C -0.000 176.277 176.300 -0.037 0.000 0.914 397 R CA -0.217 55.864 56.100 -0.033 0.000 1.071 397 R CB 0.433 30.715 30.300 -0.029 0.000 1.116 397 R HN 0.115 nan 8.270 nan 0.000 0.524 398 R N 0.787 121.258 120.500 -0.047 0.000 3.422 398 R HA -0.156 4.185 4.340 0.002 0.000 0.267 398 R C -0.099 176.172 176.300 -0.048 0.000 1.074 398 R CA 0.954 57.026 56.100 -0.047 0.000 0.718 398 R CB -2.282 27.999 30.300 -0.033 0.000 1.157 398 R HN 0.398 nan 8.270 nan 0.000 0.440 399 I N -3.799 116.735 120.570 -0.061 0.000 3.145 399 I HA 0.549 4.720 4.170 0.002 0.000 0.313 399 I C 0.193 176.264 176.117 -0.076 0.000 1.122 399 I CA -1.430 59.836 61.300 -0.057 0.000 0.987 399 I CB 1.809 39.782 38.000 -0.044 0.000 1.236 399 I HN -0.025 nan 8.210 nan 0.000 0.453 400 D N 3.350 123.710 120.400 -0.067 0.000 2.383 400 D HA 0.127 4.768 4.640 0.002 0.000 0.248 400 D C 0.859 177.114 176.300 -0.074 0.000 1.170 400 D CA -0.523 53.432 54.000 -0.074 0.000 0.977 400 D CB 1.167 41.931 40.800 -0.060 0.000 1.120 400 D HN 0.586 nan 8.370 nan 0.000 0.481 401 M N -0.022 119.531 119.600 -0.078 0.000 2.080 401 M HA -0.148 4.333 4.480 0.002 0.000 0.260 401 M C 2.075 178.364 176.300 -0.017 0.000 1.068 401 M CA 1.289 56.545 55.300 -0.072 0.000 1.109 401 M CB -0.840 31.715 32.600 -0.074 0.000 1.342 401 M HN 0.429 nan 8.290 nan 0.000 0.405 402 R N 0.560 121.053 120.500 -0.013 0.000 2.171 402 R HA -0.209 4.132 4.340 0.002 0.000 0.232 402 R C 2.224 178.543 176.300 0.033 0.000 1.116 402 R CA 1.708 57.814 56.100 0.009 0.000 0.901 402 R CB -1.492 28.756 30.300 -0.087 0.000 0.850 402 R HN 0.296 nan 8.270 nan 0.000 0.431 403 L N 0.786 121.982 121.223 -0.045 0.000 2.081 403 L HA -0.153 4.188 4.340 0.002 0.000 0.212 403 L C 2.295 179.201 176.870 0.060 0.000 1.080 403 L CA 2.167 56.995 54.840 -0.020 0.000 0.754 403 L CB -0.891 41.144 42.059 -0.040 0.000 0.893 403 L HN 0.286 nan 8.230 nan 0.000 0.433 404 A N -0.760 122.077 122.820 0.029 0.000 1.855 404 A HA -0.079 4.242 4.320 0.002 0.000 0.215 404 A C 2.467 180.089 177.584 0.064 0.000 1.191 404 A CA 1.878 53.929 52.037 0.024 0.000 0.613 404 A CB -1.218 17.762 19.000 -0.034 0.000 0.829 404 A HN 0.535 nan 8.150 nan 0.000 0.442 405 A N -1.393 121.478 122.820 0.084 0.000 1.883 405 A HA -0.144 4.177 4.320 0.002 0.000 0.217 405 A C 2.101 179.769 177.584 0.139 0.000 1.186 405 A CA 1.773 53.867 52.037 0.094 0.000 0.624 405 A CB -0.944 18.115 19.000 0.099 0.000 0.822 405 A HN 0.568 nan 8.150 nan 0.000 0.444 406 Y N -0.314 120.005 120.300 0.032 0.000 2.207 406 Y HA -0.225 4.326 4.550 0.002 0.000 0.287 406 Y C 2.611 178.540 175.900 0.048 0.000 1.156 406 Y CA 1.878 60.012 58.100 0.056 0.000 1.182 406 Y CB -0.475 38.029 38.460 0.073 0.000 0.979 406 Y HN 0.259 nan 8.280 nan 0.000 0.521 407 M N -1.497 118.219 119.600 0.194 0.000 2.175 407 M HA -0.196 4.285 4.480 0.002 0.000 0.264 407 M C 1.986 178.338 176.300 0.087 0.000 1.063 407 M CA 1.236 56.612 55.300 0.127 0.000 1.119 407 M CB -0.485 32.172 32.600 0.096 0.000 1.377 407 M HN 0.054 nan 8.290 nan 0.000 0.415 408 V N -0.120 119.833 119.914 0.065 0.000 2.307 408 V HA -0.130 3.991 4.120 0.002 0.000 0.245 408 V C 2.437 178.543 176.094 0.020 0.000 1.045 408 V CA 2.085 64.409 62.300 0.039 0.000 1.024 408 V CB -1.509 30.330 31.823 0.027 0.000 0.651 408 V HN 0.608 nan 8.190 nan 0.000 0.449 409 G N -1.286 107.514 108.800 -0.001 0.000 2.744 409 G HA2 -0.041 3.920 3.960 0.002 0.000 0.211 409 G HA3 -0.041 3.920 3.960 0.002 0.000 0.211 409 G C 1.369 176.243 174.900 -0.044 0.000 1.143 409 G CA 0.917 45.992 45.100 -0.041 0.000 0.788 409 G HN 0.375 nan 8.290 nan 0.000 0.534 410 V N -0.464 119.442 119.914 -0.013 0.000 3.621 410 V HA 0.239 4.360 4.120 0.002 0.000 0.263 410 V C 2.429 178.511 176.094 -0.021 0.000 1.272 410 V CA 0.522 62.809 62.300 -0.022 0.000 1.080 410 V CB -0.013 31.812 31.823 0.005 0.000 0.816 410 V HN 0.367 nan 8.190 nan 0.000 0.451 411 R N 0.631 121.147 120.500 0.027 0.000 2.097 411 R HA -0.242 4.099 4.340 0.002 0.000 0.236 411 R C 2.263 178.588 176.300 0.041 0.000 1.135 411 R CA 2.433 58.574 56.100 0.067 0.000 0.934 411 R CB -0.257 30.088 30.300 0.075 0.000 0.846 411 R HN 0.440 nan 8.270 nan 0.000 0.431 412 K N 0.033 120.444 120.400 0.018 0.000 2.026 412 K HA -0.175 4.146 4.320 0.002 0.000 0.208 412 K C 2.225 178.814 176.600 -0.017 0.000 1.048 412 K CA 1.941 58.234 56.287 0.010 0.000 0.929 412 K CB -0.203 32.291 32.500 -0.011 0.000 0.713 412 K HN 0.245 nan 8.250 nan 0.000 0.439 413 M N 0.367 119.941 119.600 -0.043 0.000 2.108 413 M HA -0.193 4.288 4.480 0.002 0.000 0.261 413 M C 2.073 178.312 176.300 -0.101 0.000 1.066 413 M CA 1.755 57.016 55.300 -0.065 0.000 1.107 413 M CB -0.046 32.522 32.600 -0.053 0.000 1.356 413 M HN 0.212 nan 8.290 nan 0.000 0.406 414 A N -0.228 122.504 122.820 -0.146 0.000 1.898 414 A HA -0.127 4.194 4.320 0.002 0.000 0.216 414 A C 1.940 179.439 177.584 -0.142 0.000 1.181 414 A CA 1.490 53.364 52.037 -0.272 0.000 0.620 414 A CB -0.590 18.013 19.000 -0.661 0.000 0.819 414 A HN 0.493 nan 8.150 nan 0.000 0.442 415 E N 0.001 120.191 120.200 -0.016 0.000 2.072 415 E HA -0.075 4.276 4.350 0.002 0.000 0.191 415 E C 2.350 179.020 176.600 0.116 0.000 0.985 415 E CA 1.240 57.684 56.400 0.074 0.000 0.801 415 E CB -0.566 29.240 29.700 0.176 0.000 0.750 415 E HN 0.540 nan 8.360 nan 0.000 0.452 416 A N 0.781 123.636 122.820 0.058 0.000 1.898 416 A HA -0.108 4.213 4.320 0.002 0.000 0.216 416 A C 2.469 179.917 177.584 -0.228 0.000 1.181 416 A CA 1.618 53.649 52.037 -0.009 0.000 0.620 416 A CB -0.450 18.488 19.000 -0.103 0.000 0.819 416 A HN 0.163 nan 8.150 nan 0.000 0.442 417 S N -0.978 114.543 115.700 -0.298 0.000 2.419 417 S HA -0.131 4.340 4.470 0.002 0.000 0.233 417 S C 2.066 176.503 174.600 -0.273 0.000 1.016 417 S CA 1.252 59.188 58.200 -0.440 0.000 0.974 417 S CB -0.265 62.851 63.200 -0.140 0.000 0.786 417 S HN 0.616 nan 8.310 nan 0.000 0.492 418 R N -0.236 120.171 120.500 -0.156 0.000 2.062 418 R HA 0.017 4.358 4.340 0.002 0.000 0.226 418 R C 1.790 178.004 176.300 -0.145 0.000 1.125 418 R CA 1.031 57.051 56.100 -0.132 0.000 0.966 418 R CB -0.308 29.898 30.300 -0.158 0.000 0.861 418 R HN 0.340 nan 8.270 nan 0.000 0.433 419 F N 0.994 120.869 119.950 -0.124 0.000 2.126 419 F HA -0.125 4.403 4.527 0.002 0.000 0.299 419 F C 2.191 177.912 175.800 -0.132 0.000 1.096 419 F CA 1.526 59.463 58.000 -0.106 0.000 1.255 419 F CB -0.043 38.893 39.000 -0.107 0.000 0.997 419 F HN -0.040 nan 8.300 nan 0.000 0.479 420 R N -0.478 119.976 120.500 -0.077 0.000 2.310 420 R HA 0.200 4.541 4.340 0.002 0.000 0.202 420 R C 1.422 177.690 176.300 -0.053 0.000 0.933 420 R CA 0.650 56.644 56.100 -0.176 0.000 1.054 420 R CB -0.282 29.693 30.300 -0.542 0.000 0.985 420 R HN 0.381 nan 8.270 nan 0.000 0.489 421 G N 0.007 108.805 108.800 -0.003 0.000 2.141 421 G HA2 -0.190 3.771 3.960 0.002 0.000 0.242 421 G HA3 -0.190 3.771 3.960 0.002 0.000 0.242 421 G C 0.317 175.399 174.900 0.303 0.000 0.982 421 G CA 0.026 45.209 45.100 0.139 0.000 0.662 421 G HN 0.303 nan 8.290 nan 0.000 0.527 422 W N 0.408 121.722 121.300 0.023 0.000 2.476 422 W HA 0.448 5.109 4.660 0.001 0.000 0.281 422 W C 1.736 178.258 176.519 0.005 0.000 1.230 422 W CA 0.957 58.310 57.345 0.013 0.000 1.287 422 W CB -0.464 29.001 29.460 0.009 0.000 1.108 422 W HN 0.608 nan 8.180 nan 0.000 0.567 423 I N 0.000 120.695 120.570 0.208 0.000 2.984 423 I HA 0.000 4.171 4.170 0.002 0.000 0.288 423 I CA 0.000 61.369 61.300 0.114 0.000 1.566 423 I CB 0.000 38.057 38.000 0.095 0.000 1.214 423 I HN 0.000 nan 8.210 nan 0.000 0.494