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 3ekm_1_B DATA FIRST_RESID 25 DATA SEQUENCE GVLHFVKYHG LGNDFILVDN RDSSEPKITQ EQAAKLCDRN FGVGADGVIF DATA SEQUENCE AMPGVNGTDY AMRIFNSDGS EPEMCGNGVR CFARFIAELE NLQGKHSFTI DATA SEQUENCE HTGAGLIVPE IQDDGQVKVD MGTPILKAQD VPTKLSGNKG EAVVEAELVV DATA SEQUENCE DGVSWNVTCV SMGNPHCITF GKKGGPNLKV DDLNLPEIGP KFEHHEMFPA DATA SEQUENCE RTNTEFVEVL SRSHLKMRVW ERGAGATLAC GTGACALVVA AVLEGRADRK DATA SEQUENCE CTVDLPGGPL EIEWKQEDNH IYMTGPAEAV FYGSALL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 25 G C 0.000 174.911 174.900 0.018 0.000 0.946 25 G CA 0.000 45.118 45.100 0.031 0.000 0.502 26 V N -0.016 119.899 119.914 0.002 0.000 2.971 26 V HA 0.744 4.863 4.120 -0.002 0.000 0.309 26 V C -1.160 174.875 176.094 -0.100 0.000 1.130 26 V CA -0.771 61.492 62.300 -0.063 0.000 0.964 26 V CB 1.957 33.706 31.823 -0.124 0.000 1.029 26 V HN 0.978 nan 8.190 nan 0.000 0.427 27 L N 3.918 125.084 121.223 -0.094 0.000 2.349 27 L HA 0.637 4.975 4.340 -0.002 0.000 0.278 27 L C -0.574 176.307 176.870 0.018 0.000 0.996 27 L CA 0.041 54.880 54.840 -0.002 0.000 0.825 27 L CB 1.360 43.469 42.059 0.083 0.000 1.243 27 L HN 0.656 nan 8.230 nan 0.000 0.412 28 H N 5.784 124.987 119.070 0.221 0.000 2.502 28 H HA 0.606 5.161 4.556 -0.002 0.000 0.327 28 H C -0.814 174.647 175.328 0.222 0.000 1.099 28 H CA 0.144 56.287 56.048 0.158 0.000 1.323 28 H CB 1.162 30.978 29.762 0.090 0.000 1.450 28 H HN 0.648 nan 8.280 nan 0.000 0.502 29 F N -0.785 119.229 119.950 0.106 0.000 2.779 29 F HA 0.583 5.110 4.527 0.000 0.000 0.316 29 F C -1.887 173.844 175.800 -0.114 0.000 1.164 29 F CA -1.104 56.873 58.000 -0.038 0.000 0.924 29 F CB 0.662 39.578 39.000 -0.140 0.000 1.348 29 F HN 0.136 nan 8.300 nan 0.000 0.467 30 V N 1.516 121.343 119.914 -0.146 0.000 2.638 30 V HA 0.516 4.635 4.120 -0.002 0.000 0.306 30 V C -0.823 175.082 176.094 -0.314 0.000 1.052 30 V CA -0.837 61.201 62.300 -0.437 0.000 0.885 30 V CB 1.706 33.346 31.823 -0.306 0.000 0.999 30 V HN 0.786 nan 8.190 nan 0.000 0.424 31 K N 3.308 123.331 120.400 -0.629 0.000 2.201 31 K HA 0.598 4.916 4.320 -0.002 0.000 0.278 31 K C -1.591 174.774 176.600 -0.392 0.000 1.027 31 K CA 0.021 56.022 56.287 -0.476 0.000 0.909 31 K CB 0.563 32.517 32.500 -0.909 0.000 1.062 31 K HN 0.533 nan 8.250 nan 0.000 0.465 32 Y N 1.597 121.798 120.300 -0.166 0.000 2.634 32 Y HA 0.433 4.981 4.550 -0.004 0.000 0.340 32 Y C -0.539 175.403 175.900 0.070 0.000 1.058 32 Y CA -0.528 57.520 58.100 -0.086 0.000 1.081 32 Y CB 1.880 40.272 38.460 -0.114 0.000 1.295 32 Y HN 0.808 nan 8.280 nan 0.000 0.487 33 H N -1.671 117.533 119.070 0.223 0.000 3.038 33 H HA 0.671 5.226 4.556 -0.002 0.000 0.362 33 H C -1.230 174.205 175.328 0.179 0.000 1.167 33 H CA -1.368 54.777 56.048 0.162 0.000 1.197 33 H CB 1.394 31.187 29.762 0.051 0.000 1.840 33 H HN 0.809 nan 8.280 nan 0.000 0.540 34 G N 3.000 111.982 108.800 0.304 0.000 2.671 34 G HA2 0.500 4.459 3.960 -0.002 0.000 0.318 34 G HA3 0.500 4.459 3.960 -0.002 0.000 0.318 34 G C -0.062 175.001 174.900 0.272 0.000 1.250 34 G CA -0.911 44.315 45.100 0.210 0.000 1.028 34 G HN 0.960 nan 8.290 nan 0.000 0.501 35 L N 0.972 122.383 121.223 0.314 0.000 3.843 35 L HA -0.301 4.037 4.340 -0.002 0.000 0.411 35 L C 1.770 178.733 176.870 0.155 0.000 1.205 35 L CA 0.808 55.779 54.840 0.220 0.000 0.945 35 L CB -1.144 40.992 42.059 0.129 0.000 1.929 35 L HN 1.338 nan 8.230 nan 0.000 0.934 36 G N -0.736 108.173 108.800 0.182 0.000 2.213 36 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.236 36 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.236 36 G C 0.157 175.023 174.900 -0.057 0.000 0.991 36 G CA 0.325 45.378 45.100 -0.079 0.000 0.629 36 G HN 0.588 nan 8.290 nan 0.000 0.517 37 N N 2.091 120.804 118.700 0.023 0.000 2.448 37 N HA 0.342 5.081 4.740 -0.002 0.000 0.250 37 N C -0.575 174.782 175.510 -0.256 0.000 1.136 37 N CA 0.090 53.067 53.050 -0.123 0.000 0.953 37 N CB 0.209 38.742 38.487 0.077 0.000 1.251 37 N HN 0.490 nan 8.380 nan 0.000 0.502 38 D N 2.834 122.972 120.400 -0.436 0.000 2.175 38 D HA 0.258 4.896 4.640 -0.002 0.000 0.248 38 D C -0.566 175.306 176.300 -0.713 0.000 1.047 38 D CA -0.094 53.716 54.000 -0.317 0.000 0.883 38 D CB 0.904 41.628 40.800 -0.127 0.000 1.180 38 D HN 0.198 nan 8.370 nan 0.000 0.438 39 F N -0.529 119.406 119.950 -0.025 0.000 2.629 39 F HA 0.455 4.980 4.527 -0.003 0.000 0.316 39 F C 0.056 175.763 175.800 -0.155 0.000 1.081 39 F CA -1.222 56.717 58.000 -0.102 0.000 0.954 39 F CB 1.772 40.699 39.000 -0.122 0.000 1.337 39 F HN 0.116 nan 8.300 nan 0.000 0.474 40 I N 3.255 123.804 120.570 -0.035 0.000 2.307 40 I HA 0.281 4.450 4.170 -0.002 0.000 0.289 40 I C -1.178 174.776 176.117 -0.271 0.000 1.021 40 I CA -0.496 60.681 61.300 -0.205 0.000 1.224 40 I CB 0.889 38.646 38.000 -0.405 0.000 1.376 40 I HN 0.226 nan 8.210 nan 0.000 0.470 41 L N 7.897 128.932 121.223 -0.314 0.000 2.289 41 L HA 0.534 4.872 4.340 -0.002 0.000 0.285 41 L C -0.148 176.389 176.870 -0.555 0.000 1.049 41 L CA -0.379 54.080 54.840 -0.635 0.000 0.804 41 L CB 1.714 43.085 42.059 -1.147 0.000 1.195 41 L HN 0.371 nan 8.230 nan 0.000 0.428 42 V N 1.161 120.804 119.914 -0.452 0.000 2.656 42 V HA 0.535 4.654 4.120 -0.002 0.000 0.307 42 V C -0.852 175.298 176.094 0.093 0.000 1.051 42 V CA -0.723 61.514 62.300 -0.106 0.000 0.893 42 V CB 1.999 33.777 31.823 -0.074 0.000 0.999 42 V HN 0.733 nan 8.190 nan 0.000 0.426 43 D N 4.433 124.998 120.400 0.274 0.000 2.344 43 D HA 0.189 4.828 4.640 -0.002 0.000 0.253 43 D C 0.063 176.464 176.300 0.169 0.000 1.255 43 D CA 0.486 54.624 54.000 0.229 0.000 0.894 43 D CB 0.419 41.309 40.800 0.149 0.000 1.067 43 D HN 0.735 nan 8.370 nan 0.000 0.492 44 N N 3.609 122.409 118.700 0.167 0.000 2.416 44 N HA 0.097 4.836 4.740 -0.002 0.000 0.267 44 N C 0.700 176.286 175.510 0.126 0.000 1.294 44 N CA -0.130 53.020 53.050 0.167 0.000 0.891 44 N CB 0.255 38.886 38.487 0.240 0.000 1.238 44 N HN 0.358 nan 8.380 nan 0.000 0.508 45 R N 0.089 120.654 120.500 0.109 0.000 2.280 45 R HA -0.024 4.314 4.340 -0.002 0.000 0.207 45 R C 1.148 177.501 176.300 0.088 0.000 1.043 45 R CA 1.009 57.180 56.100 0.119 0.000 1.006 45 R CB 0.185 30.557 30.300 0.119 0.000 0.885 45 R HN 0.382 nan 8.270 nan 0.000 0.467 46 D N -0.646 119.798 120.400 0.074 0.000 2.194 46 D HA -0.053 4.586 4.640 -0.002 0.000 0.204 46 D C 0.741 177.070 176.300 0.049 0.000 0.964 46 D CA 0.543 54.576 54.000 0.056 0.000 0.846 46 D CB 0.145 40.978 40.800 0.055 0.000 0.962 46 D HN -0.047 nan 8.370 nan 0.000 0.490 47 S N -0.602 115.129 115.700 0.051 0.000 2.599 47 S HA 0.319 4.787 4.470 -0.002 0.000 0.287 47 S C 0.440 175.055 174.600 0.026 0.000 1.105 47 S CA -0.407 57.813 58.200 0.033 0.000 0.899 47 S CB 1.947 65.162 63.200 0.026 0.000 1.100 47 S HN 0.125 nan 8.310 nan 0.000 0.482 48 S N 1.309 117.017 115.700 0.014 0.000 2.593 48 S HA 0.236 4.705 4.470 -0.002 0.000 0.217 48 S C 0.281 174.869 174.600 -0.020 0.000 0.966 48 S CA -0.156 58.048 58.200 0.008 0.000 0.914 48 S CB -0.296 62.909 63.200 0.008 0.000 0.776 48 S HN 0.714 nan 8.310 nan 0.000 0.523 49 E N 1.565 121.745 120.200 -0.034 0.000 2.222 49 E HA 0.465 4.814 4.350 -0.002 0.000 0.267 49 E C -3.092 173.429 176.600 -0.132 0.000 0.884 49 E CA -2.909 53.449 56.400 -0.069 0.000 0.764 49 E CB 1.512 31.192 29.700 -0.032 0.000 1.169 49 E HN 0.034 nan 8.360 nan 0.000 0.413 50 P HA -0.016 nan 4.420 nan 0.000 0.264 50 P C -0.225 176.962 177.300 -0.189 0.000 1.193 50 P CA 0.209 62.966 63.100 -0.571 0.000 0.763 50 P CB 0.588 31.681 31.700 -1.012 0.000 0.810 51 K N 2.581 122.973 120.400 -0.014 0.000 2.211 51 K HA -0.083 4.236 4.320 -0.002 0.000 0.204 51 K C 1.156 177.846 176.600 0.151 0.000 1.047 51 K CA 1.132 57.492 56.287 0.121 0.000 0.935 51 K CB -0.392 32.232 32.500 0.206 0.000 0.728 51 K HN 0.550 nan 8.250 nan 0.000 0.452 52 I N -2.632 118.076 120.570 0.230 0.000 3.002 52 I HA 0.292 4.461 4.170 -0.002 0.000 0.310 52 I C 0.116 176.397 176.117 0.273 0.000 1.087 52 I CA -1.215 60.230 61.300 0.241 0.000 1.017 52 I CB 1.931 40.103 38.000 0.286 0.000 1.226 52 I HN -0.179 nan 8.210 nan 0.000 0.443 53 T N -0.315 114.349 114.554 0.184 0.000 2.847 53 T HA 0.293 4.641 4.350 -0.002 0.000 0.279 53 T C 0.673 175.404 174.700 0.051 0.000 0.984 53 T CA -0.312 61.850 62.100 0.103 0.000 0.988 53 T CB 1.399 70.280 68.868 0.021 0.000 1.040 53 T HN 0.792 nan 8.240 nan 0.000 0.528 54 Q N -0.025 119.610 119.800 -0.274 0.000 2.119 54 Q HA -0.118 4.221 4.340 -0.002 0.000 0.201 54 Q C 2.135 178.018 176.000 -0.196 0.000 0.972 54 Q CA 1.527 56.994 55.803 -0.561 0.000 0.847 54 Q CB -0.145 28.156 28.738 -0.728 0.000 0.903 54 Q HN 0.739 nan 8.270 nan 0.000 0.433 55 E N 0.911 121.042 120.200 -0.115 0.000 2.072 55 E HA -0.180 4.168 4.350 -0.002 0.000 0.191 55 E C 1.880 178.471 176.600 -0.015 0.000 0.985 55 E CA 1.114 57.480 56.400 -0.058 0.000 0.801 55 E CB -0.040 29.633 29.700 -0.046 0.000 0.750 55 E HN 0.341 nan 8.360 nan 0.000 0.452 56 Q N -0.097 119.714 119.800 0.018 0.000 2.119 56 Q HA -0.066 4.272 4.340 -0.002 0.000 0.201 56 Q C 2.201 178.238 176.000 0.062 0.000 0.972 56 Q CA 1.285 57.115 55.803 0.045 0.000 0.847 56 Q CB -0.191 28.592 28.738 0.075 0.000 0.903 56 Q HN 0.307 nan 8.270 nan 0.000 0.433 57 A N 1.208 124.097 122.820 0.115 0.000 1.902 57 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 57 A C 2.320 179.940 177.584 0.060 0.000 1.181 57 A CA 1.547 53.672 52.037 0.146 0.000 0.623 57 A CB -0.784 18.436 19.000 0.365 0.000 0.818 57 A HN 0.395 nan 8.150 nan 0.000 0.443 58 A N -0.143 122.694 122.820 0.029 0.000 1.908 58 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 58 A C 2.127 179.715 177.584 0.006 0.000 1.181 58 A CA 1.892 53.933 52.037 0.006 0.000 0.627 58 A CB -0.429 18.561 19.000 -0.015 0.000 0.818 58 A HN 0.554 nan 8.150 nan 0.000 0.445 59 K N -0.542 119.862 120.400 0.007 0.000 2.057 59 K HA 0.029 4.348 4.320 -0.002 0.000 0.206 59 K C 1.819 178.429 176.600 0.016 0.000 1.050 59 K CA 1.217 57.512 56.287 0.012 0.000 0.935 59 K CB -0.340 32.164 32.500 0.007 0.000 0.715 59 K HN 0.454 nan 8.250 nan 0.000 0.439 60 L N 0.450 121.669 121.223 -0.006 0.000 2.201 60 L HA -0.199 4.139 4.340 -0.002 0.000 0.212 60 L C 2.287 179.122 176.870 -0.059 0.000 1.105 60 L CA 0.669 55.480 54.840 -0.047 0.000 0.775 60 L CB -0.323 41.674 42.059 -0.103 0.000 0.913 60 L HN 0.286 nan 8.230 nan 0.000 0.440 61 C N -0.833 118.444 119.300 -0.039 0.000 2.481 61 C HA -0.053 4.406 4.460 -0.002 0.000 0.275 61 C C 1.283 176.260 174.990 -0.022 0.000 1.419 61 C CA -0.771 58.218 59.018 -0.048 0.000 1.773 61 C CB -0.989 26.727 27.740 -0.040 0.000 1.862 61 C HN 0.394 nan 8.230 nan 0.000 0.530 62 D N 0.867 121.277 120.400 0.018 0.000 2.487 62 D HA -0.025 4.613 4.640 -0.002 0.000 0.243 62 D C 0.949 177.268 176.300 0.032 0.000 1.154 62 D CA 0.284 54.320 54.000 0.060 0.000 0.876 62 D CB 0.530 41.423 40.800 0.155 0.000 1.161 62 D HN 0.419 nan 8.370 nan 0.000 0.478 63 R N 2.860 123.362 120.500 0.003 0.000 2.236 63 R HA -0.016 4.323 4.340 -0.002 0.000 0.208 63 R C 1.284 177.537 176.300 -0.078 0.000 1.036 63 R CA 0.599 56.678 56.100 -0.035 0.000 1.001 63 R CB 0.262 30.535 30.300 -0.045 0.000 0.896 63 R HN 0.481 nan 8.270 nan 0.000 0.464 64 N N -0.557 118.064 118.700 -0.130 0.000 2.510 64 N HA 0.039 4.777 4.740 -0.002 0.000 0.186 64 N C 0.967 176.221 175.510 -0.426 0.000 1.051 64 N CA 0.804 53.650 53.050 -0.341 0.000 0.877 64 N CB 0.235 38.386 38.487 -0.559 0.000 1.183 64 N HN 0.110 nan 8.380 nan 0.000 0.443 65 F N 0.770 120.713 119.950 -0.011 0.000 2.749 65 F HA 0.359 4.884 4.527 -0.002 0.000 0.300 65 F C 1.658 177.452 175.800 -0.009 0.000 1.103 65 F CA -0.288 57.707 58.000 -0.008 0.000 1.342 65 F CB 0.495 39.490 39.000 -0.008 0.000 1.098 65 F HN -0.069 nan 8.300 nan 0.000 0.586 66 G N -0.597 108.271 108.800 0.112 0.000 3.257 66 G HA2 0.372 4.330 3.960 -0.002 0.000 0.205 66 G HA3 0.372 4.330 3.960 -0.002 0.000 0.205 66 G C 0.452 175.367 174.900 0.025 0.000 1.234 66 G CA -0.169 44.969 45.100 0.062 0.000 0.918 66 G HN -0.218 nan 8.290 nan 0.000 0.602 67 V N 0.546 120.456 119.914 -0.005 0.000 2.488 67 V HA 0.345 4.464 4.120 -0.002 0.000 0.246 67 V C 1.487 177.596 176.094 0.026 0.000 1.046 67 V CA 1.675 63.987 62.300 0.020 0.000 1.053 67 V CB -0.870 30.872 31.823 -0.135 0.000 0.679 67 V HN 1.940 nan 8.190 nan 0.000 0.458 68 G N -0.154 108.631 108.800 -0.026 0.000 3.436 68 G HA2 0.449 4.407 3.960 -0.002 0.000 0.685 68 G HA3 0.449 4.407 3.960 -0.002 0.000 0.685 68 G C -0.555 174.308 174.900 -0.062 0.000 1.039 68 G CA -0.196 44.884 45.100 -0.032 0.000 0.879 68 G HN 1.418 nan 8.290 nan 0.000 0.478 69 A N 1.868 124.626 122.820 -0.104 0.000 2.544 69 A HA 0.775 5.094 4.320 -0.002 0.000 0.291 69 A C 0.277 177.738 177.584 -0.206 0.000 1.055 69 A CA 0.364 52.298 52.037 -0.171 0.000 0.651 69 A CB 0.517 19.414 19.000 -0.172 0.000 1.296 69 A HN 0.490 nan 8.150 nan 0.000 0.431 70 D N -0.131 120.056 120.400 -0.355 0.000 2.348 70 D HA 0.388 5.026 4.640 -0.002 0.000 0.211 70 D C 0.780 176.976 176.300 -0.174 0.000 0.998 70 D CA 1.949 55.752 54.000 -0.328 0.000 0.873 70 D CB 0.835 41.334 40.800 -0.502 0.000 0.925 70 D HN 1.129 nan 8.370 nan 0.000 0.524 71 G N -0.881 107.858 108.800 -0.102 0.000 2.356 71 G HA2 0.367 4.325 3.960 -0.002 0.000 0.294 71 G HA3 0.367 4.325 3.960 -0.002 0.000 0.294 71 G C -1.817 173.168 174.900 0.141 0.000 1.423 71 G CA -0.633 44.551 45.100 0.141 0.000 0.806 71 G HN -0.085 nan 8.290 nan 0.000 0.527 72 V N 0.719 120.663 119.914 0.049 0.000 2.495 72 V HA 0.622 4.740 4.120 -0.002 0.000 0.298 72 V C -0.134 175.730 176.094 -0.384 0.000 1.031 72 V CA -0.562 61.605 62.300 -0.223 0.000 0.871 72 V CB 1.421 33.060 31.823 -0.308 0.000 0.988 72 V HN 0.613 nan 8.190 nan 0.000 0.432 73 I N 4.744 125.014 120.570 -0.500 0.000 2.406 73 I HA 0.510 4.679 4.170 -0.002 0.000 0.290 73 I C -1.131 174.660 176.117 -0.543 0.000 0.999 73 I CA -0.296 60.752 61.300 -0.420 0.000 1.124 73 I CB 1.753 39.558 38.000 -0.325 0.000 1.289 73 I HN 0.426 nan 8.210 nan 0.000 0.441 74 F N 4.362 124.224 119.950 -0.147 0.000 2.436 74 F HA 0.592 5.118 4.527 -0.002 0.000 0.340 74 F C 0.571 176.403 175.800 0.053 0.000 1.113 74 F CA -0.782 57.162 58.000 -0.094 0.000 1.022 74 F CB 1.585 40.503 39.000 -0.136 0.000 1.128 74 F HN 0.401 nan 8.300 nan 0.000 0.466 75 A N 6.257 129.170 122.820 0.155 0.000 2.343 75 A HA 0.679 4.998 4.320 -0.002 0.000 0.305 75 A C -0.143 177.570 177.584 0.214 0.000 1.308 75 A CA -0.544 51.548 52.037 0.091 0.000 0.949 75 A CB -0.137 18.655 19.000 -0.347 0.000 1.148 75 A HN 0.710 nan 8.150 nan 0.000 0.545 76 M N 3.380 123.170 119.600 0.316 0.000 2.762 76 M HA 0.461 4.939 4.480 -0.002 0.000 0.306 76 M C -2.530 173.938 176.300 0.279 0.000 1.223 76 M CA -2.352 53.088 55.300 0.233 0.000 0.896 76 M CB 1.150 33.849 32.600 0.166 0.000 1.684 76 M HN 0.323 nan 8.290 nan 0.000 0.491 77 P HA 0.107 nan 4.420 nan 0.000 0.271 77 P C 0.057 177.422 177.300 0.108 0.000 1.218 77 P CA -0.002 63.183 63.100 0.141 0.000 0.780 77 P CB 0.149 31.893 31.700 0.075 0.000 0.901 78 G N 1.198 110.020 108.800 0.037 0.000 2.647 78 G HA2 0.318 4.277 3.960 -0.002 0.000 0.234 78 G HA3 0.318 4.277 3.960 -0.002 0.000 0.234 78 G C -0.655 174.232 174.900 -0.022 0.000 1.252 78 G CA -0.185 44.919 45.100 0.008 0.000 0.846 78 G HN 0.400 nan 8.290 nan 0.000 0.589 79 V N 2.330 122.206 119.914 -0.064 0.000 2.638 79 V HA 0.322 4.441 4.120 -0.002 0.000 0.306 79 V C -0.097 175.888 176.094 -0.182 0.000 1.052 79 V CA -0.929 61.258 62.300 -0.190 0.000 0.885 79 V CB 1.682 33.219 31.823 -0.477 0.000 0.999 79 V HN 0.929 nan 8.190 nan 0.000 0.424 80 N N 3.694 122.312 118.700 -0.136 0.000 2.740 80 N HA -0.212 4.527 4.740 -0.002 0.000 0.248 80 N C 1.099 176.580 175.510 -0.049 0.000 1.062 80 N CA 1.578 54.575 53.050 -0.088 0.000 0.704 80 N CB -1.054 37.375 38.487 -0.097 0.000 0.968 80 N HN 1.632 nan 8.380 nan 0.000 0.547 81 G N -2.207 106.567 108.800 -0.044 0.000 2.176 81 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.253 81 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.253 81 G C 0.331 175.221 174.900 -0.016 0.000 0.979 81 G CA 1.070 46.154 45.100 -0.027 0.000 0.641 81 G HN 1.122 nan 8.290 nan 0.000 0.530 82 T N -1.387 113.164 114.554 -0.006 0.000 2.860 82 T HA 0.481 4.830 4.350 -0.002 0.000 0.299 82 T C 1.084 175.771 174.700 -0.021 0.000 1.045 82 T CA 0.429 62.545 62.100 0.027 0.000 1.071 82 T CB 1.319 70.237 68.868 0.084 0.000 0.985 82 T HN -0.006 nan 8.240 nan 0.000 0.537 83 D N 0.518 120.912 120.400 -0.011 0.000 2.117 83 D HA 0.029 4.668 4.640 -0.002 0.000 0.197 83 D C 0.080 176.047 176.300 -0.555 0.000 0.987 83 D CA 1.786 55.650 54.000 -0.226 0.000 0.829 83 D CB -0.071 40.740 40.800 0.019 0.000 0.961 83 D HN 0.691 nan 8.370 nan 0.000 0.460 84 Y N -1.466 118.922 120.300 0.146 0.000 2.744 84 Y HA 0.560 5.109 4.550 -0.003 0.000 0.330 84 Y C -0.559 175.415 175.900 0.123 0.000 1.263 84 Y CA -1.392 56.803 58.100 0.158 0.000 1.065 84 Y CB 1.488 40.112 38.460 0.275 0.000 1.306 84 Y HN -0.196 nan 8.280 nan 0.000 0.459 85 A N 1.545 124.570 122.820 0.343 0.000 2.454 85 A HA 0.861 5.179 4.320 -0.002 0.000 0.302 85 A C -1.471 176.213 177.584 0.167 0.000 1.079 85 A CA -0.775 51.390 52.037 0.213 0.000 0.731 85 A CB 1.921 21.059 19.000 0.231 0.000 1.299 85 A HN 0.741 nan 8.150 nan 0.000 0.413 86 M N 1.824 121.420 119.600 -0.008 0.000 2.327 86 M HA 0.602 5.081 4.480 -0.002 0.000 0.298 86 M C -1.311 174.982 176.300 -0.011 0.000 1.065 86 M CA -0.322 54.968 55.300 -0.017 0.000 0.916 86 M CB 1.662 34.024 32.600 -0.397 0.000 1.630 86 M HN 0.822 nan 8.290 nan 0.000 0.442 87 R N 4.015 124.554 120.500 0.064 0.000 2.744 87 R HA 0.779 5.118 4.340 -0.002 0.000 0.279 87 R C -1.379 174.952 176.300 0.051 0.000 0.977 87 R CA -0.797 55.312 56.100 0.014 0.000 0.906 87 R CB 3.059 33.319 30.300 -0.068 0.000 1.197 87 R HN 0.865 nan 8.270 nan 0.000 0.463 88 I N 1.184 121.757 120.570 0.004 0.000 2.802 88 I HA 0.500 4.668 4.170 -0.002 0.000 0.298 88 I C -1.636 174.601 176.117 0.199 0.000 1.176 88 I CA -0.759 60.550 61.300 0.014 0.000 1.025 88 I CB 2.112 40.097 38.000 -0.026 0.000 1.243 88 I HN 0.568 nan 8.210 nan 0.000 0.424 89 F N 5.102 125.152 119.950 0.166 0.000 2.467 89 F HA 0.451 4.977 4.527 -0.001 0.000 0.336 89 F C 0.476 176.321 175.800 0.074 0.000 1.123 89 F CA -1.146 56.931 58.000 0.128 0.000 0.964 89 F CB 1.668 40.777 39.000 0.182 0.000 1.136 89 F HN 0.497 nan 8.300 nan 0.000 0.447 90 N N 0.621 119.458 118.700 0.229 0.000 2.326 90 N HA -0.031 4.707 4.740 -0.002 0.000 0.239 90 N C 1.066 176.624 175.510 0.079 0.000 1.301 90 N CA 0.273 53.392 53.050 0.115 0.000 0.909 90 N CB 0.957 39.470 38.487 0.043 0.000 1.156 90 N HN 0.618 nan 8.380 nan 0.000 0.462 91 S N -0.781 114.928 115.700 0.016 0.000 2.547 91 S HA -0.135 4.334 4.470 -0.002 0.000 0.235 91 S C 0.815 175.410 174.600 -0.008 0.000 0.980 91 S CA 0.834 59.029 58.200 -0.009 0.000 0.941 91 S CB -0.148 63.018 63.200 -0.057 0.000 0.763 91 S HN 0.705 nan 8.310 nan 0.000 0.532 92 D N -0.092 120.303 120.400 -0.009 0.000 2.349 92 D HA 0.242 4.881 4.640 -0.002 0.000 0.214 92 D C 1.419 177.706 176.300 -0.021 0.000 1.063 92 D CA 0.632 54.626 54.000 -0.010 0.000 0.847 92 D CB -0.242 40.556 40.800 -0.004 0.000 0.933 92 D HN 0.509 nan 8.370 nan 0.000 0.513 93 G N 0.688 109.476 108.800 -0.020 0.000 2.258 93 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.233 93 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.233 93 G C 0.498 175.309 174.900 -0.148 0.000 1.006 93 G CA 0.364 45.407 45.100 -0.094 0.000 0.620 93 G HN 0.803 nan 8.290 nan 0.000 0.511 94 S N 0.052 115.717 115.700 -0.059 0.000 2.584 94 S HA 0.475 4.944 4.470 -0.002 0.000 0.270 94 S C 0.046 174.667 174.600 0.034 0.000 1.346 94 S CA 0.579 58.755 58.200 -0.040 0.000 1.018 94 S CB 1.884 65.078 63.200 -0.011 0.000 0.899 94 S HN 0.856 nan 8.310 nan 0.000 0.542 95 E N 1.993 122.232 120.200 0.065 0.000 2.114 95 E HA 0.431 4.780 4.350 -0.002 0.000 0.266 95 E C -2.436 174.227 176.600 0.105 0.000 0.896 95 E CA -2.225 54.294 56.400 0.199 0.000 0.750 95 E CB 0.987 30.858 29.700 0.286 0.000 1.121 95 E HN 0.583 nan 8.360 nan 0.000 0.413 96 P HA 0.116 nan 4.420 nan 0.000 0.278 96 P C -0.161 177.143 177.300 0.008 0.000 1.266 96 P CA -0.255 62.857 63.100 0.019 0.000 0.807 96 P CB 1.000 32.704 31.700 0.005 0.000 1.094 97 E N -0.174 120.009 120.200 -0.027 0.000 2.472 97 E HA 0.174 4.523 4.350 -0.002 0.000 0.196 97 E C 0.624 177.179 176.600 -0.075 0.000 1.033 97 E CA 0.382 56.754 56.400 -0.047 0.000 0.886 97 E CB 0.108 29.777 29.700 -0.051 0.000 0.944 97 E HN 0.309 nan 8.360 nan 0.000 0.492 98 M N 0.032 119.591 119.600 -0.068 0.000 2.895 98 M HA 0.285 4.764 4.480 -0.002 0.000 0.271 98 M C -2.070 174.181 176.300 -0.082 0.000 1.174 98 M CA -0.814 54.430 55.300 -0.094 0.000 0.816 98 M CB 2.257 34.803 32.600 -0.091 0.000 1.647 98 M HN 0.070 nan 8.290 nan 0.000 0.506 99 C N 0.685 119.912 119.300 -0.120 0.000 2.833 99 C HA 0.624 5.083 4.460 -0.002 0.000 0.383 99 C C 1.198 176.100 174.990 -0.147 0.000 1.058 99 C CA 0.216 59.159 59.018 -0.126 0.000 1.259 99 C CB 0.429 28.036 27.740 -0.222 0.000 1.726 99 C HN 1.084 nan 8.230 nan 0.000 0.484 100 G N 3.640 112.391 108.800 -0.083 0.000 2.404 100 G HA2 -0.118 3.840 3.960 -0.002 0.000 0.215 100 G HA3 -0.118 3.840 3.960 -0.002 0.000 0.215 100 G C 1.312 176.174 174.900 -0.063 0.000 1.174 100 G CA 0.937 45.994 45.100 -0.072 0.000 0.780 100 G HN 0.768 nan 8.290 nan 0.000 0.537 101 N N 1.212 119.903 118.700 -0.016 0.000 2.188 101 N HA -0.082 4.656 4.740 -0.002 0.000 0.184 101 N C 2.353 177.805 175.510 -0.097 0.000 1.018 101 N CA 1.261 54.336 53.050 0.041 0.000 0.858 101 N CB -0.644 37.977 38.487 0.223 0.000 0.989 101 N HN 0.319 nan 8.380 nan 0.000 0.426 102 G N 0.687 109.253 108.800 -0.389 0.000 2.408 102 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.217 102 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.217 102 G C 1.602 176.294 174.900 -0.348 0.000 1.150 102 G CA 0.461 45.126 45.100 -0.724 0.000 0.776 102 G HN 0.253 nan 8.290 nan 0.000 0.542 103 V N 0.433 120.201 119.914 -0.243 0.000 2.667 103 V HA -0.016 4.103 4.120 -0.002 0.000 0.252 103 V C 2.830 178.881 176.094 -0.071 0.000 1.065 103 V CA 1.517 63.709 62.300 -0.180 0.000 1.083 103 V CB -0.350 31.348 31.823 -0.207 0.000 0.692 103 V HN 0.349 nan 8.190 nan 0.000 0.468 104 R N -1.215 119.245 120.500 -0.066 0.000 2.090 104 R HA -0.114 4.225 4.340 -0.002 0.000 0.228 104 R C 2.276 178.547 176.300 -0.049 0.000 1.110 104 R CA 1.661 57.752 56.100 -0.015 0.000 0.973 104 R CB -0.684 29.620 30.300 0.006 0.000 0.869 104 R HN 0.515 nan 8.270 nan 0.000 0.440 105 C N 0.091 119.314 119.300 -0.129 0.000 2.440 105 C HA -0.056 4.403 4.460 -0.002 0.000 0.278 105 C C 2.351 177.071 174.990 -0.450 0.000 1.295 105 C CA 0.011 58.835 59.018 -0.323 0.000 1.738 105 C CB -1.011 26.545 27.740 -0.306 0.000 1.987 105 C HN 0.411 nan 8.230 nan 0.000 0.492 106 F N 2.536 122.239 119.950 -0.413 0.000 2.095 106 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 106 F C 2.365 177.979 175.800 -0.310 0.000 1.104 106 F CA 1.564 59.358 58.000 -0.343 0.000 1.232 106 F CB -0.567 38.260 39.000 -0.290 0.000 0.987 106 F HN 0.163 nan 8.300 nan 0.000 0.475 107 A N 0.484 123.364 122.820 0.100 0.000 1.877 107 A HA -0.199 4.119 4.320 -0.002 0.000 0.216 107 A C 2.344 179.921 177.584 -0.012 0.000 1.186 107 A CA 1.840 53.909 52.037 0.055 0.000 0.620 107 A CB -0.704 18.429 19.000 0.221 0.000 0.822 107 A HN 0.460 nan 8.150 nan 0.000 0.443 108 R N -2.089 118.394 120.500 -0.028 0.000 2.115 108 R HA 0.008 4.346 4.340 -0.002 0.000 0.226 108 R C 2.006 178.290 176.300 -0.027 0.000 1.100 108 R CA 1.214 57.327 56.100 0.021 0.000 0.980 108 R CB -0.408 29.949 30.300 0.094 0.000 0.875 108 R HN 0.666 nan 8.270 nan 0.000 0.445 109 F N 1.277 120.958 119.950 -0.447 0.000 2.102 109 F HA -0.215 4.311 4.527 -0.002 0.000 0.298 109 F C 1.978 177.544 175.800 -0.391 0.000 1.105 109 F CA 1.131 58.859 58.000 -0.453 0.000 1.239 109 F CB 0.103 38.653 39.000 -0.750 0.000 0.991 109 F HN -0.134 nan 8.300 nan 0.000 0.474 110 I N 1.031 121.236 120.570 -0.609 0.000 2.315 110 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 110 I C 2.822 178.681 176.117 -0.430 0.000 1.117 110 I CA 1.371 62.199 61.300 -0.788 0.000 1.404 110 I CB -2.062 35.239 38.000 -1.164 0.000 1.071 110 I HN 0.263 nan 8.210 nan 0.000 0.419 111 A N 0.514 123.217 122.820 -0.196 0.000 1.948 111 A HA -0.210 4.108 4.320 -0.002 0.000 0.220 111 A C 2.198 179.747 177.584 -0.059 0.000 1.177 111 A CA 1.576 53.621 52.037 0.013 0.000 0.636 111 A CB -0.390 18.675 19.000 0.107 0.000 0.815 111 A HN 0.387 nan 8.150 nan 0.000 0.449 112 E N -0.015 120.122 120.200 -0.105 0.000 2.046 112 E HA -0.070 4.278 4.350 -0.002 0.000 0.190 112 E C 2.061 178.567 176.600 -0.156 0.000 0.982 112 E CA 0.842 57.192 56.400 -0.084 0.000 0.800 112 E CB -0.475 29.213 29.700 -0.019 0.000 0.756 112 E HN 0.681 nan 8.360 nan 0.000 0.449 113 L N 0.781 121.818 121.223 -0.310 0.000 2.265 113 L HA -0.131 4.208 4.340 -0.002 0.000 0.215 113 L C 1.918 178.687 176.870 -0.168 0.000 1.117 113 L CA 1.008 55.667 54.840 -0.302 0.000 0.782 113 L CB -0.196 41.560 42.059 -0.505 0.000 0.914 113 L HN 0.071 nan 8.230 nan 0.000 0.441 114 E N -0.490 119.633 120.200 -0.128 0.000 2.481 114 E HA -0.021 4.328 4.350 -0.002 0.000 0.198 114 E C 0.089 176.668 176.600 -0.035 0.000 1.027 114 E CA -0.191 56.182 56.400 -0.044 0.000 0.900 114 E CB 0.240 29.948 29.700 0.012 0.000 0.993 114 E HN 0.364 nan 8.360 nan 0.000 0.482 115 N N 1.223 119.895 118.700 -0.047 0.000 2.740 115 N HA -0.181 4.558 4.740 -0.002 0.000 0.248 115 N C -0.744 174.758 175.510 -0.013 0.000 1.062 115 N CA -0.163 52.872 53.050 -0.026 0.000 0.704 115 N CB -0.849 37.625 38.487 -0.020 0.000 0.968 115 N HN 0.136 nan 8.380 nan 0.000 0.547 116 L N 0.761 121.973 121.223 -0.019 0.000 2.379 116 L HA 0.387 4.725 4.340 -0.002 0.000 0.269 116 L C 0.426 177.307 176.870 0.018 0.000 1.084 116 L CA -0.404 54.425 54.840 -0.019 0.000 0.802 116 L CB 1.391 43.381 42.059 -0.114 0.000 1.175 116 L HN 0.135 nan 8.230 nan 0.000 0.448 117 Q N 1.138 120.961 119.800 0.038 0.000 2.394 117 Q HA 0.587 4.926 4.340 -0.002 0.000 0.273 117 Q C 0.236 176.274 176.000 0.064 0.000 1.089 117 Q CA -0.080 55.752 55.803 0.047 0.000 0.812 117 Q CB 2.179 30.939 28.738 0.036 0.000 1.353 117 Q HN 0.826 nan 8.270 nan 0.000 0.438 118 G N 2.003 110.841 108.800 0.062 0.000 2.601 118 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.252 118 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.252 118 G C -0.323 174.626 174.900 0.081 0.000 1.294 118 G CA 0.056 45.193 45.100 0.062 0.000 0.912 118 G HN 0.630 nan 8.290 nan 0.000 0.574 119 K N 0.361 120.797 120.400 0.061 0.000 2.436 119 K HA 0.404 4.722 4.320 -0.002 0.000 0.275 119 K C -0.107 176.536 176.600 0.070 0.000 0.999 119 K CA 0.071 56.389 56.287 0.051 0.000 0.980 119 K CB 0.154 32.661 32.500 0.011 0.000 0.919 119 K HN 0.871 nan 8.250 nan 0.000 0.484 120 H N 0.624 119.641 119.070 -0.088 0.000 3.139 120 H HA 0.108 4.662 4.556 -0.002 0.000 0.325 120 H C -1.827 173.295 175.328 -0.344 0.000 1.146 120 H CA -0.501 55.407 56.048 -0.234 0.000 1.351 120 H CB 1.314 30.913 29.762 -0.272 0.000 2.005 120 H HN 0.777 nan 8.280 nan 0.000 0.517 121 S N 3.367 118.784 115.700 -0.472 0.000 2.566 121 S HA 0.831 5.299 4.470 -0.002 0.000 0.298 121 S C -1.122 173.240 174.600 -0.397 0.000 1.083 121 S CA -0.655 57.380 58.200 -0.275 0.000 0.978 121 S CB 1.933 65.057 63.200 -0.127 0.000 1.073 121 S HN 0.278 nan 8.310 nan 0.000 0.491 122 F N 0.369 120.436 119.950 0.195 0.000 2.588 122 F HA 0.601 5.125 4.527 -0.005 0.000 0.314 122 F C 0.505 176.389 175.800 0.138 0.000 1.069 122 F CA -0.766 57.370 58.000 0.226 0.000 0.931 122 F CB 2.329 41.527 39.000 0.329 0.000 1.260 122 F HN 0.732 nan 8.300 nan 0.000 0.465 123 T N 0.611 115.354 114.554 0.315 0.000 2.799 123 T HA 0.813 5.161 4.350 -0.002 0.000 0.286 123 T C -0.616 174.194 174.700 0.184 0.000 0.973 123 T CA -0.475 61.733 62.100 0.180 0.000 1.035 123 T CB 0.701 69.638 68.868 0.116 0.000 0.932 123 T HN 0.462 nan 8.240 nan 0.000 0.469 124 I N 2.424 123.051 120.570 0.095 0.000 2.498 124 I HA 0.302 4.470 4.170 -0.002 0.000 0.290 124 I C -0.456 175.672 176.117 0.018 0.000 1.032 124 I CA -1.165 60.150 61.300 0.025 0.000 1.073 124 I CB 2.114 39.997 38.000 -0.194 0.000 1.251 124 I HN 0.766 nan 8.210 nan 0.000 0.426 125 H N 4.681 123.733 119.070 -0.030 0.000 2.620 125 H HA 0.568 5.122 4.556 -0.003 0.000 0.313 125 H C -0.409 174.884 175.328 -0.059 0.000 1.075 125 H CA -0.033 55.998 56.048 -0.029 0.000 1.397 125 H CB 1.015 30.775 29.762 -0.003 0.000 1.446 125 H HN 0.723 nan 8.280 nan 0.000 0.493 126 T N 0.503 114.679 114.554 -0.629 0.000 2.838 126 T HA 0.366 4.715 4.350 -0.002 0.000 0.292 126 T C 1.262 175.660 174.700 -0.503 0.000 1.113 126 T CA -0.544 61.280 62.100 -0.459 0.000 1.008 126 T CB 1.118 69.821 68.868 -0.275 0.000 1.259 126 T HN 0.548 nan 8.240 nan 0.000 0.520 127 G N -0.627 108.012 108.800 -0.269 0.000 2.776 127 G HA2 0.325 4.283 3.960 -0.002 0.000 0.209 127 G HA3 0.325 4.283 3.960 -0.002 0.000 0.209 127 G C 1.039 175.858 174.900 -0.135 0.000 1.145 127 G CA 0.396 45.395 45.100 -0.169 0.000 0.791 127 G HN 1.187 nan 8.290 nan 0.000 0.530 128 A N -0.915 121.811 122.820 -0.157 0.000 2.390 128 A HA 0.632 4.951 4.320 -0.002 0.000 0.232 128 A C 1.320 178.835 177.584 -0.115 0.000 1.233 128 A CA 1.054 53.023 52.037 -0.114 0.000 0.907 128 A CB 0.013 18.949 19.000 -0.106 0.000 0.967 128 A HN 1.607 nan 8.150 nan 0.000 0.512 129 G N -0.759 107.947 108.800 -0.157 0.000 2.472 129 G HA2 0.122 4.081 3.960 -0.002 0.000 0.205 129 G HA3 0.122 4.081 3.960 -0.002 0.000 0.205 129 G C -0.553 174.288 174.900 -0.099 0.000 1.270 129 G CA -0.334 44.706 45.100 -0.100 0.000 0.974 129 G HN 1.171 nan 8.290 nan 0.000 0.542 130 L N 0.802 122.014 121.223 -0.017 0.000 2.410 130 L HA 0.696 5.035 4.340 -0.002 0.000 0.273 130 L C 0.095 176.952 176.870 -0.020 0.000 1.152 130 L CA -0.344 54.501 54.840 0.008 0.000 0.855 130 L CB 0.374 42.465 42.059 0.054 0.000 1.129 130 L HN 0.570 nan 8.230 nan 0.000 0.463 131 I N 6.135 126.685 120.570 -0.033 0.000 2.582 131 I HA 0.341 4.509 4.170 -0.002 0.000 0.292 131 I C -0.830 175.285 176.117 -0.003 0.000 1.066 131 I CA -0.544 60.728 61.300 -0.047 0.000 1.053 131 I CB 2.021 39.955 38.000 -0.110 0.000 1.241 131 I HN 0.259 nan 8.210 nan 0.000 0.421 132 V N 7.321 127.249 119.914 0.023 0.000 2.327 132 V HA 0.316 4.435 4.120 -0.002 0.000 0.272 132 V C -2.301 173.848 176.094 0.092 0.000 1.019 132 V CA -1.290 61.054 62.300 0.073 0.000 0.814 132 V CB 1.485 33.353 31.823 0.075 0.000 1.040 132 V HN 0.551 nan 8.190 nan 0.000 0.440 133 P HA 0.399 nan 4.420 nan 0.000 0.282 133 P C -0.720 176.690 177.300 0.184 0.000 1.249 133 P CA -0.290 62.899 63.100 0.147 0.000 0.806 133 P CB 1.944 33.737 31.700 0.156 0.000 0.984 134 E N 2.210 122.496 120.200 0.144 0.000 2.260 134 E HA 0.355 4.703 4.350 -0.002 0.000 0.266 134 E C -0.621 176.046 176.600 0.112 0.000 0.887 134 E CA -0.756 55.707 56.400 0.107 0.000 0.777 134 E CB 1.400 31.139 29.700 0.065 0.000 1.205 134 E HN 0.359 nan 8.360 nan 0.000 0.414 135 I N 4.004 124.649 120.570 0.124 0.000 2.529 135 I HA 0.053 4.221 4.170 -0.002 0.000 0.284 135 I C 0.636 176.800 176.117 0.078 0.000 1.082 135 I CA -0.296 61.075 61.300 0.119 0.000 1.406 135 I CB 0.688 38.779 38.000 0.151 0.000 1.405 135 I HN 0.394 nan 8.210 nan 0.000 0.548 136 Q N 4.056 123.898 119.800 0.069 0.000 2.194 136 Q HA 0.218 4.557 4.340 -0.002 0.000 0.245 136 Q C 0.173 176.201 176.000 0.047 0.000 0.993 136 Q CA -0.491 55.342 55.803 0.049 0.000 0.930 136 Q CB 0.802 29.567 28.738 0.046 0.000 1.238 136 Q HN 0.526 nan 8.270 nan 0.000 0.486 137 D N 0.454 120.876 120.400 0.035 0.000 2.178 137 D HA -0.164 4.474 4.640 -0.002 0.000 0.202 137 D C 0.527 176.849 176.300 0.035 0.000 0.974 137 D CA 1.389 55.408 54.000 0.033 0.000 0.841 137 D CB 0.094 40.908 40.800 0.023 0.000 0.953 137 D HN 0.553 nan 8.370 nan 0.000 0.478 138 D N -1.168 119.253 120.400 0.036 0.000 2.336 138 D HA 0.132 4.771 4.640 -0.002 0.000 0.229 138 D C 1.522 177.849 176.300 0.044 0.000 1.061 138 D CA 0.509 54.531 54.000 0.036 0.000 0.875 138 D CB -0.115 40.706 40.800 0.033 0.000 0.904 138 D HN 0.195 nan 8.370 nan 0.000 0.525 139 G N -0.634 108.197 108.800 0.051 0.000 2.176 139 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.253 139 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.253 139 G C 0.254 175.193 174.900 0.064 0.000 0.979 139 G CA 0.141 45.277 45.100 0.060 0.000 0.641 139 G HN 0.468 nan 8.290 nan 0.000 0.530 140 Q N -0.648 119.187 119.800 0.058 0.000 2.316 140 Q HA 0.612 4.951 4.340 -0.002 0.000 0.215 140 Q C -0.172 175.870 176.000 0.070 0.000 1.020 140 Q CA -0.268 55.571 55.803 0.060 0.000 0.970 140 Q CB 1.825 30.595 28.738 0.054 0.000 1.187 140 Q HN 0.259 nan 8.270 nan 0.000 0.546 141 V N 1.318 121.275 119.914 0.071 0.000 2.531 141 V HA 0.314 4.433 4.120 -0.002 0.000 0.301 141 V C -0.621 175.522 176.094 0.082 0.000 1.034 141 V CA -0.798 61.553 62.300 0.084 0.000 0.865 141 V CB 1.623 33.498 31.823 0.086 0.000 0.995 141 V HN 0.576 nan 8.190 nan 0.000 0.424 142 K N 3.789 124.244 120.400 0.093 0.000 2.240 142 K HA 0.723 5.042 4.320 -0.002 0.000 0.271 142 K C -1.332 175.344 176.600 0.128 0.000 1.018 142 K CA -0.375 55.979 56.287 0.112 0.000 0.874 142 K CB 1.570 34.137 32.500 0.111 0.000 1.098 142 K HN 0.530 nan 8.250 nan 0.000 0.458 143 V N 3.385 123.370 119.914 0.118 0.000 2.495 143 V HA 0.132 4.250 4.120 -0.002 0.000 0.298 143 V C -0.436 175.679 176.094 0.035 0.000 1.031 143 V CA -0.994 61.352 62.300 0.076 0.000 0.871 143 V CB 1.605 33.441 31.823 0.021 0.000 0.988 143 V HN 0.796 nan 8.190 nan 0.000 0.432 144 D N 5.042 125.440 120.400 -0.003 0.000 2.393 144 D HA 0.176 4.815 4.640 -0.002 0.000 0.232 144 D C 0.659 176.865 176.300 -0.157 0.000 1.192 144 D CA -0.300 53.577 54.000 -0.204 0.000 0.882 144 D CB 1.135 41.914 40.800 -0.035 0.000 1.038 144 D HN 0.338 nan 8.370 nan 0.000 0.499 145 M N 2.490 121.956 119.600 -0.223 0.000 2.568 145 M HA 0.201 4.680 4.480 -0.002 0.000 0.226 145 M C 1.204 177.395 176.300 -0.181 0.000 1.148 145 M CA 0.052 55.253 55.300 -0.165 0.000 1.007 145 M CB -0.913 31.593 32.600 -0.157 0.000 1.651 145 M HN 0.588 nan 8.290 nan 0.000 0.488 146 G N 1.139 109.826 108.800 -0.188 0.000 2.632 146 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.224 146 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.224 146 G C -0.152 174.452 174.900 -0.494 0.000 1.341 146 G CA -0.178 44.730 45.100 -0.320 0.000 0.880 146 G HN 0.507 nan 8.290 nan 0.000 0.566 147 T N -0.173 114.113 114.554 -0.447 0.000 2.895 147 T HA 0.774 5.123 4.350 -0.002 0.000 0.283 147 T C -2.222 172.371 174.700 -0.179 0.000 1.014 147 T CA -0.720 61.208 62.100 -0.285 0.000 1.037 147 T CB 2.442 71.184 68.868 -0.210 0.000 1.006 147 T HN 0.765 nan 8.240 nan 0.000 0.468 148 P HA 0.451 nan 4.420 nan 0.000 0.278 148 P C -0.821 176.424 177.300 -0.091 0.000 1.238 148 P CA -0.657 62.331 63.100 -0.186 0.000 0.794 148 P CB 0.891 32.371 31.700 -0.368 0.000 0.955 149 I N 3.197 123.722 120.570 -0.075 0.000 2.312 149 I HA 0.178 4.347 4.170 -0.002 0.000 0.290 149 I C 1.355 177.459 176.117 -0.021 0.000 1.008 149 I CA -0.422 60.859 61.300 -0.031 0.000 1.226 149 I CB 1.071 39.056 38.000 -0.024 0.000 1.371 149 I HN 0.218 nan 8.210 nan 0.000 0.468 150 L N 4.987 126.212 121.223 0.004 0.000 2.701 150 L HA 0.232 4.570 4.340 -0.002 0.000 0.238 150 L C 1.069 177.957 176.870 0.031 0.000 1.106 150 L CA -0.117 54.734 54.840 0.018 0.000 0.898 150 L CB -0.074 42.008 42.059 0.039 0.000 1.188 150 L HN 0.487 nan 8.230 nan 0.000 0.508 151 K N 1.911 122.328 120.400 0.029 0.000 2.395 151 K HA 0.113 4.431 4.320 -0.002 0.000 0.283 151 K C 1.287 177.905 176.600 0.031 0.000 1.068 151 K CA 0.390 56.695 56.287 0.030 0.000 1.039 151 K CB 1.154 33.669 32.500 0.025 0.000 0.924 151 K HN 0.138 nan 8.250 nan 0.000 0.468 152 A N 4.714 127.555 122.820 0.034 0.000 1.882 152 A HA -0.349 3.970 4.320 -0.002 0.000 0.220 152 A C 1.901 179.507 177.584 0.036 0.000 1.253 152 A CA 2.271 54.330 52.037 0.038 0.000 0.664 152 A CB -0.912 18.105 19.000 0.028 0.000 0.838 152 A HN 0.993 nan 8.150 nan 0.000 0.460 153 Q N -1.760 118.055 119.800 0.025 0.000 2.437 153 Q HA -0.136 4.203 4.340 -0.002 0.000 0.210 153 Q C 0.380 176.395 176.000 0.025 0.000 0.972 153 Q CA 1.496 57.312 55.803 0.022 0.000 0.903 153 Q CB -0.233 28.514 28.738 0.015 0.000 0.967 153 Q HN 0.590 nan 8.270 nan 0.000 0.486 154 D N 0.254 120.669 120.400 0.026 0.000 2.367 154 D HA 0.043 4.682 4.640 -0.002 0.000 0.207 154 D C 1.759 178.073 176.300 0.023 0.000 1.034 154 D CA 0.135 54.148 54.000 0.021 0.000 0.861 154 D CB 0.518 41.327 40.800 0.015 0.000 0.943 154 D HN 0.102 nan 8.370 nan 0.000 0.515 155 V N 1.910 121.847 119.914 0.037 0.000 2.255 155 V HA -0.088 4.030 4.120 -0.002 0.000 0.247 155 V C -1.592 174.524 176.094 0.036 0.000 1.051 155 V CA 1.463 63.789 62.300 0.043 0.000 1.018 155 V CB -1.207 30.666 31.823 0.082 0.000 0.641 155 V HN 0.227 nan 8.190 nan 0.000 0.445 156 P HA 0.388 nan 4.420 nan 0.000 0.296 156 P C -0.836 176.552 177.300 0.146 0.000 1.310 156 P CA 0.132 63.279 63.100 0.079 0.000 0.900 156 P CB 2.314 34.047 31.700 0.055 0.000 1.111 157 T N 0.254 114.867 114.554 0.098 0.000 2.894 157 T HA 0.303 4.651 4.350 -0.002 0.000 0.309 157 T C 0.469 175.138 174.700 -0.051 0.000 1.208 157 T CA -0.620 61.502 62.100 0.037 0.000 1.016 157 T CB 1.162 70.081 68.868 0.085 0.000 1.192 157 T HN 0.253 nan 8.240 nan 0.000 0.491 158 K N 2.141 122.456 120.400 -0.142 0.000 2.404 158 K HA 0.316 4.634 4.320 -0.002 0.000 0.194 158 K C 0.481 177.023 176.600 -0.097 0.000 1.023 158 K CA -0.016 56.213 56.287 -0.096 0.000 1.094 158 K CB 0.090 32.534 32.500 -0.093 0.000 0.841 158 K HN 0.467 nan 8.250 nan 0.000 0.523 159 L N 1.643 122.788 121.223 -0.131 0.000 2.439 159 L HA 0.034 4.372 4.340 -0.002 0.000 0.269 159 L C 0.321 177.171 176.870 -0.033 0.000 1.179 159 L CA -0.090 54.699 54.840 -0.086 0.000 0.828 159 L CB 0.976 42.980 42.059 -0.092 0.000 1.106 159 L HN -0.014 nan 8.230 nan 0.000 0.467 160 S N 0.795 116.484 115.700 -0.017 0.000 2.584 160 S HA 0.343 4.812 4.470 -0.002 0.000 0.273 160 S C 0.397 175.004 174.600 0.011 0.000 1.311 160 S CA -0.671 57.528 58.200 -0.001 0.000 1.034 160 S CB 1.426 64.627 63.200 0.001 0.000 0.939 160 S HN 0.766 nan 8.310 nan 0.000 0.513 161 G N 0.771 109.581 108.800 0.017 0.000 2.441 161 G HA2 0.248 4.207 3.960 -0.002 0.000 0.243 161 G HA3 0.248 4.207 3.960 -0.002 0.000 0.243 161 G C 0.403 175.319 174.900 0.026 0.000 1.281 161 G CA -0.706 44.410 45.100 0.027 0.000 0.854 161 G HN 0.929 nan 8.290 nan 0.000 0.560 162 N N -0.269 118.450 118.700 0.033 0.000 2.170 162 N HA 0.150 4.889 4.740 -0.002 0.000 0.222 162 N C 0.249 175.779 175.510 0.034 0.000 1.218 162 N CA -0.410 52.659 53.050 0.031 0.000 0.889 162 N CB 0.739 39.245 38.487 0.033 0.000 1.083 162 N HN 0.392 nan 8.380 nan 0.000 0.520 163 K N 0.943 121.365 120.400 0.038 0.000 2.896 163 K HA 0.332 4.651 4.320 -0.002 0.000 0.228 163 K C 0.136 176.762 176.600 0.042 0.000 1.151 163 K CA 0.056 56.367 56.287 0.040 0.000 1.035 163 K CB 0.488 33.017 32.500 0.048 0.000 1.263 163 K HN 0.244 nan 8.250 nan 0.000 0.574 164 G N 2.498 111.319 108.800 0.035 0.000 2.509 164 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.256 164 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.256 164 G C 0.201 175.122 174.900 0.034 0.000 1.152 164 G CA 0.180 45.301 45.100 0.035 0.000 0.951 164 G HN 0.574 nan 8.290 nan 0.000 0.559 165 E N 1.157 121.378 120.200 0.036 0.000 2.476 165 E HA 0.521 4.869 4.350 -0.002 0.000 0.196 165 E C 0.924 177.547 176.600 0.037 0.000 1.029 165 E CA 0.345 56.765 56.400 0.033 0.000 0.896 165 E CB 0.727 30.445 29.700 0.031 0.000 1.012 165 E HN 0.798 nan 8.360 nan 0.000 0.475 166 A N 0.920 123.766 122.820 0.045 0.000 2.295 166 A HA 0.464 4.783 4.320 -0.002 0.000 0.318 166 A C -0.092 177.523 177.584 0.052 0.000 1.134 166 A CA -0.530 51.538 52.037 0.051 0.000 0.827 166 A CB 1.060 20.097 19.000 0.061 0.000 1.136 166 A HN 0.044 nan 8.150 nan 0.000 0.493 167 V N 2.708 122.657 119.914 0.058 0.000 2.334 167 V HA 0.359 4.478 4.120 -0.002 0.000 0.267 167 V C -0.486 175.654 176.094 0.077 0.000 1.040 167 V CA -0.176 62.162 62.300 0.063 0.000 0.866 167 V CB 0.644 32.509 31.823 0.071 0.000 1.019 167 V HN 0.560 nan 8.190 nan 0.000 0.468 168 V N 3.812 123.771 119.914 0.075 0.000 2.444 168 V HA 0.432 4.551 4.120 -0.002 0.000 0.294 168 V C 0.499 176.647 176.094 0.090 0.000 1.022 168 V CA -0.704 61.648 62.300 0.087 0.000 0.850 168 V CB 1.313 33.183 31.823 0.078 0.000 0.992 168 V HN 1.006 nan 8.190 nan 0.000 0.426 169 E N 2.072 122.343 120.200 0.118 0.000 2.228 169 E HA -0.249 4.100 4.350 -0.002 0.000 0.213 169 E C 0.214 176.876 176.600 0.103 0.000 1.282 169 E CA 0.508 56.983 56.400 0.124 0.000 0.707 169 E CB -0.383 29.373 29.700 0.093 0.000 1.150 169 E HN 0.966 nan 8.360 nan 0.000 0.362 170 A N 1.511 124.393 122.820 0.104 0.000 2.306 170 A HA 0.461 4.780 4.320 -0.002 0.000 0.330 170 A C 0.003 177.644 177.584 0.094 0.000 1.146 170 A CA -0.342 51.744 52.037 0.081 0.000 0.827 170 A CB 1.076 20.113 19.000 0.062 0.000 1.178 170 A HN 0.403 nan 8.150 nan 0.000 0.490 171 E N 1.064 121.308 120.200 0.074 0.000 2.344 171 E HA 0.375 4.723 4.350 -0.002 0.000 0.270 171 E C -1.323 175.313 176.600 0.060 0.000 1.021 171 E CA -0.191 56.258 56.400 0.082 0.000 0.887 171 E CB 0.509 30.245 29.700 0.060 0.000 0.997 171 E HN 0.549 nan 8.360 nan 0.000 0.429 172 L N 5.943 127.217 121.223 0.085 0.000 2.406 172 L HA 0.345 4.684 4.340 -0.002 0.000 0.272 172 L C -1.313 175.582 176.870 0.042 0.000 0.980 172 L CA -0.947 53.886 54.840 -0.011 0.000 0.831 172 L CB 1.857 43.877 42.059 -0.065 0.000 1.253 172 L HN 0.427 nan 8.230 nan 0.000 0.406 173 V N 5.845 125.787 119.914 0.046 0.000 2.368 173 V HA 0.230 4.349 4.120 -0.002 0.000 0.266 173 V C 0.145 176.335 176.094 0.160 0.000 1.045 173 V CA -0.379 61.991 62.300 0.117 0.000 0.899 173 V CB 1.376 33.257 31.823 0.097 0.000 1.006 173 V HN 0.456 nan 8.190 nan 0.000 0.470 174 V N 4.411 124.398 119.914 0.122 0.000 2.334 174 V HA 0.353 4.472 4.120 -0.002 0.000 0.281 174 V C 0.506 176.648 176.094 0.081 0.000 1.016 174 V CA -0.449 61.858 62.300 0.011 0.000 0.832 174 V CB 1.031 32.605 31.823 -0.414 0.000 0.999 174 V HN 0.990 nan 8.190 nan 0.000 0.439 175 D N 4.489 124.916 120.400 0.044 0.000 2.686 175 D HA -0.195 4.444 4.640 -0.002 0.000 0.235 175 D C 1.327 177.665 176.300 0.062 0.000 1.160 175 D CA 1.962 55.985 54.000 0.038 0.000 0.645 175 D CB -1.056 39.769 40.800 0.042 0.000 1.039 175 D HN 1.402 nan 8.370 nan 0.000 0.423 176 G N -2.160 106.678 108.800 0.063 0.000 2.179 176 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.260 176 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.260 176 G C 0.373 175.319 174.900 0.078 0.000 0.977 176 G CA 0.372 45.507 45.100 0.059 0.000 0.641 176 G HN 0.897 nan 8.290 nan 0.000 0.533 177 V N 1.210 121.203 119.914 0.131 0.000 2.459 177 V HA 0.651 4.769 4.120 -0.002 0.000 0.295 177 V C 0.501 176.713 176.094 0.196 0.000 1.029 177 V CA -0.362 62.019 62.300 0.136 0.000 0.874 177 V CB 1.867 33.798 31.823 0.180 0.000 0.985 177 V HN 0.275 nan 8.190 nan 0.000 0.438 178 S N 4.051 119.802 115.700 0.084 0.000 2.465 178 S HA 0.447 4.915 4.470 -0.002 0.000 0.279 178 S C -0.881 173.770 174.600 0.085 0.000 1.201 178 S CA -0.359 57.907 58.200 0.110 0.000 1.053 178 S CB 0.186 63.416 63.200 0.050 0.000 0.953 178 S HN 0.598 nan 8.310 nan 0.000 0.488 179 W N 2.040 123.378 121.300 0.063 0.000 2.719 179 W HA 0.458 5.117 4.660 -0.002 0.000 0.352 179 W C 0.268 176.851 176.519 0.106 0.000 1.085 179 W CA -0.860 56.558 57.345 0.123 0.000 1.187 179 W CB 0.917 30.510 29.460 0.221 0.000 1.417 179 W HN 0.482 nan 8.180 nan 0.000 0.557 180 N N 0.889 119.818 118.700 0.381 0.000 2.400 180 N HA 0.604 5.343 4.740 -0.002 0.000 0.288 180 N C -1.218 174.472 175.510 0.300 0.000 1.024 180 N CA -0.544 52.664 53.050 0.265 0.000 0.894 180 N CB 1.761 40.366 38.487 0.196 0.000 1.173 180 N HN 0.240 nan 8.380 nan 0.000 0.487 181 V N -0.566 119.487 119.914 0.232 0.000 3.130 181 V HA 0.699 4.818 4.120 -0.002 0.000 0.310 181 V C -0.468 175.724 176.094 0.163 0.000 1.158 181 V CA -0.533 61.886 62.300 0.199 0.000 1.029 181 V CB 1.969 33.917 31.823 0.209 0.000 1.057 181 V HN 0.441 nan 8.190 nan 0.000 0.436 182 T N 1.618 116.254 114.554 0.136 0.000 2.848 182 T HA 0.578 4.927 4.350 -0.002 0.000 0.285 182 T C -0.695 174.054 174.700 0.083 0.000 0.995 182 T CA -0.196 61.976 62.100 0.119 0.000 0.970 182 T CB 1.107 70.064 68.868 0.148 0.000 0.976 182 T HN 1.021 nan 8.240 nan 0.000 0.441 183 C N 3.324 122.678 119.300 0.090 0.000 2.351 183 C HA 0.910 5.368 4.460 -0.002 0.000 0.326 183 C C 0.130 175.146 174.990 0.044 0.000 1.272 183 C CA -0.808 58.261 59.018 0.086 0.000 1.650 183 C CB 0.240 28.078 27.740 0.164 0.000 2.257 183 C HN 0.805 nan 8.230 nan 0.000 0.505 184 V N 2.479 122.406 119.914 0.021 0.000 3.012 184 V HA 0.865 4.984 4.120 -0.002 0.000 0.307 184 V C -0.722 175.387 176.094 0.026 0.000 1.166 184 V CA -0.012 62.280 62.300 -0.013 0.000 0.974 184 V CB 2.221 33.986 31.823 -0.096 0.000 1.040 184 V HN 0.900 nan 8.190 nan 0.000 0.428 185 S N 6.138 121.840 115.700 0.004 0.000 2.503 185 S HA 0.731 5.200 4.470 -0.002 0.000 0.301 185 S C -0.127 174.471 174.600 -0.003 0.000 1.087 185 S CA -0.795 57.424 58.200 0.031 0.000 1.042 185 S CB 1.604 64.804 63.200 -0.001 0.000 1.043 185 S HN 0.830 nan 8.310 nan 0.000 0.489 186 M N 4.048 123.675 119.600 0.045 0.000 2.785 186 M HA 0.300 4.779 4.480 -0.002 0.000 0.374 186 M C 1.203 177.486 176.300 -0.029 0.000 1.221 186 M CA 0.458 55.739 55.300 -0.033 0.000 0.912 186 M CB -0.306 32.265 32.600 -0.049 0.000 1.355 186 M HN 1.089 nan 8.290 nan 0.000 0.513 187 G N 1.577 110.359 108.800 -0.030 0.000 2.604 187 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.205 187 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.205 187 G C 0.104 174.977 174.900 -0.044 0.000 1.186 187 G CA 0.004 45.077 45.100 -0.045 0.000 0.753 187 G HN 0.532 nan 8.290 nan 0.000 0.526 188 N N 2.683 121.356 118.700 -0.045 0.000 2.489 188 N HA 0.646 5.385 4.740 -0.002 0.000 0.284 188 N C -2.953 172.431 175.510 -0.211 0.000 1.158 188 N CA -2.108 50.867 53.050 -0.124 0.000 0.965 188 N CB 1.844 40.240 38.487 -0.152 0.000 1.195 188 N HN 0.374 nan 8.380 nan 0.000 0.506 189 P HA 0.221 nan 4.420 nan 0.000 0.280 189 P C -1.039 175.895 177.300 -0.610 0.000 1.244 189 P CA 0.191 63.108 63.100 -0.304 0.000 0.784 189 P CB 0.711 32.298 31.700 -0.188 0.000 0.913 190 H N 0.973 119.931 119.070 -0.186 0.000 2.679 190 H HA 0.268 4.823 4.556 -0.002 0.000 0.360 190 H C -0.597 174.573 175.328 -0.262 0.000 1.105 190 H CA -0.439 55.468 56.048 -0.233 0.000 1.196 190 H CB 2.088 31.737 29.762 -0.189 0.000 1.636 190 H HN 0.449 nan 8.280 nan 0.000 0.531 191 C N 5.793 124.942 119.300 -0.252 0.000 2.316 191 C HA 0.553 5.012 4.460 -0.002 0.000 0.324 191 C C -0.553 174.263 174.990 -0.291 0.000 1.226 191 C CA -0.531 58.333 59.018 -0.257 0.000 1.450 191 C CB -1.801 25.682 27.740 -0.428 0.000 2.123 191 C HN 0.546 nan 8.230 nan 0.000 0.454 192 I N 4.941 125.387 120.570 -0.206 0.000 2.412 192 I HA 0.603 4.771 4.170 -0.002 0.000 0.296 192 I C 0.580 176.531 176.117 -0.278 0.000 0.987 192 I CA 0.334 61.444 61.300 -0.318 0.000 1.180 192 I CB 1.972 39.824 38.000 -0.247 0.000 1.340 192 I HN 0.617 nan 8.210 nan 0.000 0.455 193 T N 4.788 119.074 114.554 -0.446 0.000 2.912 193 T HA 0.552 4.901 4.350 -0.002 0.000 0.299 193 T C -0.316 174.223 174.700 -0.268 0.000 1.052 193 T CA -0.246 61.753 62.100 -0.169 0.000 0.996 193 T CB 0.551 69.427 68.868 0.012 0.000 1.070 193 T HN 0.305 nan 8.240 nan 0.000 0.465 194 F N 2.667 122.697 119.950 0.133 0.000 2.654 194 F HA 0.609 5.135 4.527 -0.002 0.000 0.303 194 F C 1.380 177.275 175.800 0.158 0.000 1.099 194 F CA 0.168 58.243 58.000 0.125 0.000 1.270 194 F CB 0.926 39.973 39.000 0.079 0.000 1.024 194 F HN 0.959 nan 8.300 nan 0.000 0.548 195 G N 0.063 109.083 108.800 0.368 0.000 2.359 195 G HA2 0.067 4.025 3.960 -0.002 0.000 0.314 195 G HA3 0.067 4.025 3.960 -0.002 0.000 0.314 195 G C -1.256 173.717 174.900 0.122 0.000 1.364 195 G CA -1.370 43.869 45.100 0.232 0.000 0.978 195 G HN -0.050 nan 8.290 nan 0.000 0.615 196 K N 0.114 120.352 120.400 -0.271 0.000 2.180 196 K HA 0.321 4.640 4.320 -0.002 0.000 0.251 196 K C 0.630 177.154 176.600 -0.128 0.000 1.014 196 K CA -0.428 55.593 56.287 -0.443 0.000 0.913 196 K CB 0.851 32.923 32.500 -0.714 0.000 1.008 196 K HN 0.545 nan 8.250 nan 0.000 0.490 197 K N 0.711 121.066 120.400 -0.074 0.000 2.416 197 K HA -0.023 4.296 4.320 -0.002 0.000 0.283 197 K C 0.434 177.012 176.600 -0.037 0.000 1.037 197 K CA 0.861 57.145 56.287 -0.006 0.000 0.995 197 K CB 0.063 32.576 32.500 0.021 0.000 0.938 197 K HN 0.778 nan 8.250 nan 0.000 0.475 198 G N 2.661 111.453 108.800 -0.014 0.000 2.179 198 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.257 198 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.257 198 G C 0.222 175.100 174.900 -0.038 0.000 1.010 198 G CA 0.176 45.264 45.100 -0.020 0.000 0.736 198 G HN 0.926 nan 8.290 nan 0.000 0.513 199 G N -0.518 108.252 108.800 -0.049 0.000 2.597 199 G HA2 0.848 4.806 3.960 -0.002 0.000 0.317 199 G HA3 0.848 4.806 3.960 -0.002 0.000 0.317 199 G C -1.378 173.505 174.900 -0.028 0.000 1.230 199 G CA -0.467 44.594 45.100 -0.064 0.000 0.996 199 G HN 0.338 nan 8.290 nan 0.000 0.490 200 P HA 0.252 nan 4.420 nan 0.000 0.279 200 P C -0.496 176.820 177.300 0.026 0.000 1.282 200 P CA -0.757 62.344 63.100 0.001 0.000 0.788 200 P CB 0.889 32.587 31.700 -0.004 0.000 1.139 201 N N -0.498 118.228 118.700 0.044 0.000 2.340 201 N HA 0.117 4.856 4.740 -0.002 0.000 0.236 201 N C 0.154 175.709 175.510 0.075 0.000 1.296 201 N CA 0.060 53.157 53.050 0.079 0.000 0.896 201 N CB -0.016 38.514 38.487 0.072 0.000 1.127 201 N HN 0.332 nan 8.380 nan 0.000 0.442 202 L N 1.133 122.422 121.223 0.110 0.000 2.343 202 L HA 0.319 4.657 4.340 -0.002 0.000 0.275 202 L C 0.803 177.717 176.870 0.073 0.000 1.056 202 L CA -0.533 54.369 54.840 0.103 0.000 0.804 202 L CB 0.841 42.998 42.059 0.163 0.000 1.203 202 L HN 0.151 nan 8.230 nan 0.000 0.440 203 K N 2.442 122.872 120.400 0.051 0.000 2.459 203 K HA 0.167 4.485 4.320 -0.002 0.000 0.218 203 K C 0.894 177.508 176.600 0.022 0.000 1.067 203 K CA -0.238 56.067 56.287 0.030 0.000 1.045 203 K CB 1.302 33.813 32.500 0.018 0.000 1.623 203 K HN 0.416 nan 8.250 nan 0.000 0.509 204 V N 1.005 120.938 119.914 0.031 0.000 2.311 204 V HA -0.322 3.796 4.120 -0.002 0.000 0.256 204 V C 1.353 177.434 176.094 -0.022 0.000 1.077 204 V CA 2.045 64.354 62.300 0.015 0.000 1.067 204 V CB -0.164 31.680 31.823 0.036 0.000 0.659 204 V HN 0.571 nan 8.190 nan 0.000 0.451 205 D N -0.572 119.821 120.400 -0.010 0.000 2.350 205 D HA -0.091 4.548 4.640 -0.002 0.000 0.216 205 D C 1.564 177.849 176.300 -0.025 0.000 0.968 205 D CA 0.780 54.770 54.000 -0.017 0.000 0.894 205 D CB -0.206 40.590 40.800 -0.006 0.000 0.909 205 D HN 0.505 nan 8.370 nan 0.000 0.520 206 D N -0.124 120.262 120.400 -0.023 0.000 2.349 206 D HA 0.057 4.696 4.640 -0.002 0.000 0.215 206 D C 0.861 177.136 176.300 -0.042 0.000 1.016 206 D CA 0.008 53.994 54.000 -0.023 0.000 0.870 206 D CB 0.672 41.467 40.800 -0.009 0.000 0.917 206 D HN 0.224 nan 8.370 nan 0.000 0.524 207 L N 0.815 121.991 121.223 -0.079 0.000 2.436 207 L HA 0.153 4.492 4.340 -0.002 0.000 0.265 207 L C 0.871 177.658 176.870 -0.138 0.000 1.168 207 L CA -0.119 54.638 54.840 -0.139 0.000 0.815 207 L CB 0.565 42.438 42.059 -0.310 0.000 1.109 207 L HN -0.183 nan 8.230 nan 0.000 0.462 208 N N 1.916 120.532 118.700 -0.139 0.000 2.817 208 N HA 0.220 4.959 4.740 -0.002 0.000 0.234 208 N C 0.987 176.382 175.510 -0.193 0.000 1.066 208 N CA -0.345 52.634 53.050 -0.119 0.000 0.926 208 N CB 0.568 39.010 38.487 -0.075 0.000 1.176 208 N HN 0.644 nan 8.380 nan 0.000 0.506 209 L N 3.045 124.145 121.223 -0.205 0.000 1.989 209 L HA -0.086 4.253 4.340 -0.002 0.000 0.211 209 L C -0.506 176.104 176.870 -0.433 0.000 1.071 209 L CA 1.383 56.066 54.840 -0.263 0.000 0.749 209 L CB -1.437 40.621 42.059 -0.002 0.000 0.890 209 L HN 0.514 nan 8.230 nan 0.000 0.431 210 P HA -0.186 nan 4.420 nan 0.000 0.226 210 P C 1.177 178.253 177.300 -0.372 0.000 1.146 210 P CA 1.409 64.293 63.100 -0.360 0.000 0.773 210 P CB 0.096 31.786 31.700 -0.017 0.000 0.772 211 E N -0.356 119.674 120.200 -0.284 0.000 2.110 211 E HA -0.003 4.345 4.350 -0.002 0.000 0.193 211 E C 1.820 178.300 176.600 -0.200 0.000 0.950 211 E CA 0.292 56.580 56.400 -0.186 0.000 0.840 211 E CB -0.351 29.288 29.700 -0.101 0.000 0.809 211 E HN 0.106 nan 8.360 nan 0.000 0.465 212 I N 0.789 121.231 120.570 -0.213 0.000 2.480 212 I HA 0.052 4.221 4.170 -0.002 0.000 0.251 212 I C 2.062 178.096 176.117 -0.138 0.000 1.124 212 I CA 1.406 62.647 61.300 -0.098 0.000 1.444 212 I CB -0.492 37.481 38.000 -0.045 0.000 1.098 212 I HN 0.119 nan 8.210 nan 0.000 0.428 213 G N 1.551 110.040 108.800 -0.518 0.000 2.553 213 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.218 213 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.218 213 G C -0.440 174.015 174.900 -0.742 0.000 1.195 213 G CA 1.176 45.737 45.100 -0.900 0.000 0.779 213 G HN 0.317 nan 8.290 nan 0.000 0.577 214 P HA -0.030 nan 4.420 nan 0.000 0.219 214 P C 1.625 178.998 177.300 0.121 0.000 1.146 214 P CA 1.295 64.372 63.100 -0.038 0.000 0.808 214 P CB -0.002 31.703 31.700 0.009 0.000 0.779 215 K N -2.136 118.290 120.400 0.043 0.000 2.217 215 K HA -0.046 4.273 4.320 -0.002 0.000 0.202 215 K C 1.693 178.346 176.600 0.089 0.000 1.051 215 K CA 1.101 57.421 56.287 0.056 0.000 0.952 215 K CB -0.385 32.105 32.500 -0.016 0.000 0.736 215 K HN 0.166 nan 8.250 nan 0.000 0.453 216 F N 1.334 121.292 119.950 0.014 0.000 2.179 216 F HA -0.040 4.486 4.527 -0.002 0.000 0.292 216 F C 2.528 178.370 175.800 0.071 0.000 1.089 216 F CA 0.914 58.933 58.000 0.032 0.000 1.295 216 F CB -0.269 38.652 39.000 -0.132 0.000 1.041 216 F HN 0.045 nan 8.300 nan 0.000 0.487 217 E N -0.298 120.037 120.200 0.225 0.000 2.086 217 E HA -0.257 4.092 4.350 -0.002 0.000 0.200 217 E C 1.231 177.766 176.600 -0.110 0.000 1.012 217 E CA 1.722 58.135 56.400 0.021 0.000 0.812 217 E CB -0.170 29.552 29.700 0.037 0.000 0.743 217 E HN 0.454 nan 8.360 nan 0.000 0.453 218 H N -1.226 117.965 119.070 0.202 0.000 2.505 218 H HA 0.076 4.630 4.556 -0.002 0.000 0.289 218 H C -0.280 175.140 175.328 0.152 0.000 1.052 218 H CA -0.061 56.078 56.048 0.152 0.000 1.156 218 H CB -0.434 29.384 29.762 0.094 0.000 1.507 218 H HN 0.246 nan 8.280 nan 0.000 0.548 219 H N 2.204 121.404 119.070 0.216 0.000 2.972 219 H HA -0.061 4.493 4.556 -0.002 0.000 0.343 219 H C 1.573 176.957 175.328 0.093 0.000 1.054 219 H CA 0.494 56.626 56.048 0.141 0.000 1.412 219 H CB 1.001 30.866 29.762 0.173 0.000 1.385 219 H HN 0.453 nan 8.280 nan 0.000 0.600 220 E N 3.752 123.834 120.200 -0.197 0.000 2.333 220 E HA -0.174 4.174 4.350 -0.002 0.000 0.198 220 E C 0.876 177.475 176.600 -0.002 0.000 1.007 220 E CA 0.796 57.149 56.400 -0.079 0.000 0.845 220 E CB 0.016 29.616 29.700 -0.168 0.000 0.766 220 E HN 0.580 nan 8.360 nan 0.000 0.507 221 M N 0.373 120.036 119.600 0.106 0.000 2.618 221 M HA 0.157 4.635 4.480 -0.002 0.000 0.240 221 M C -0.380 175.547 176.300 -0.622 0.000 1.123 221 M CA 0.448 55.569 55.300 -0.300 0.000 1.060 221 M CB -0.349 31.933 32.600 -0.531 0.000 1.535 221 M HN 0.026 nan 8.290 nan 0.000 0.507 222 F N -0.034 119.979 119.950 0.106 0.000 2.552 222 F HA 0.363 4.889 4.527 -0.002 0.000 0.369 222 F C -1.710 174.113 175.800 0.039 0.000 1.112 222 F CA -2.422 55.608 58.000 0.049 0.000 1.129 222 F CB 0.515 39.538 39.000 0.038 0.000 1.360 222 F HN -0.044 nan 8.300 nan 0.000 0.473 223 P HA -0.200 nan 4.420 nan 0.000 0.217 223 P C 0.991 178.346 177.300 0.090 0.000 1.148 223 P CA 1.478 64.632 63.100 0.090 0.000 0.828 223 P CB 0.383 32.116 31.700 0.055 0.000 0.783 224 A N -1.838 121.040 122.820 0.098 0.000 2.574 224 A HA 0.257 4.576 4.320 -0.002 0.000 0.283 224 A C 0.136 177.745 177.584 0.042 0.000 1.270 224 A CA -0.333 51.737 52.037 0.056 0.000 0.945 224 A CB -0.399 18.619 19.000 0.029 0.000 1.127 224 A HN -0.024 nan 8.150 nan 0.000 0.522 225 R N -2.125 118.428 120.500 0.088 0.000 3.917 225 R HA -0.124 4.214 4.340 -0.002 0.000 0.464 225 R C -0.203 176.058 176.300 -0.065 0.000 0.241 225 R CA 0.837 56.956 56.100 0.031 0.000 1.459 225 R CB -1.626 28.638 30.300 -0.060 0.000 1.084 225 R HN 0.574 nan 8.270 nan 0.000 0.525 226 T N -0.722 113.712 114.554 -0.200 0.000 2.802 226 T HA 0.350 4.699 4.350 -0.002 0.000 0.311 226 T C -1.465 173.042 174.700 -0.322 0.000 1.405 226 T CA -0.846 61.027 62.100 -0.379 0.000 1.016 226 T CB 1.508 69.864 68.868 -0.855 0.000 1.352 226 T HN 0.493 nan 8.240 nan 0.000 0.498 227 N N 1.568 120.039 118.700 -0.382 0.000 2.509 227 N HA 0.525 5.263 4.740 -0.002 0.000 0.287 227 N C -0.954 174.402 175.510 -0.257 0.000 1.121 227 N CA -0.197 52.690 53.050 -0.271 0.000 0.977 227 N CB 1.716 40.020 38.487 -0.305 0.000 1.167 227 N HN 0.581 nan 8.380 nan 0.000 0.476 228 T N 1.209 115.648 114.554 -0.192 0.000 2.879 228 T HA 0.272 4.620 4.350 -0.002 0.000 0.290 228 T C -0.683 173.763 174.700 -0.422 0.000 0.993 228 T CA -0.905 60.949 62.100 -0.410 0.000 0.975 228 T CB 1.529 70.052 68.868 -0.575 0.000 0.981 228 T HN 0.390 nan 8.240 nan 0.000 0.439 229 E N 2.900 122.773 120.200 -0.545 0.000 2.210 229 E HA 0.465 4.814 4.350 -0.002 0.000 0.266 229 E C -1.355 174.848 176.600 -0.662 0.000 0.883 229 E CA -0.899 55.254 56.400 -0.412 0.000 0.761 229 E CB 1.463 31.023 29.700 -0.233 0.000 1.156 229 E HN 0.409 nan 8.360 nan 0.000 0.412 230 F N 1.073 120.875 119.950 -0.246 0.000 2.415 230 F HA 0.424 4.949 4.527 -0.003 0.000 0.348 230 F C 0.122 175.799 175.800 -0.206 0.000 1.119 230 F CA -0.859 57.005 58.000 -0.228 0.000 1.069 230 F CB 1.660 40.568 39.000 -0.153 0.000 1.124 230 F HN 0.145 nan 8.300 nan 0.000 0.472 231 V N 2.196 122.019 119.914 -0.153 0.000 2.823 231 V HA 0.524 4.643 4.120 -0.002 0.000 0.312 231 V C -0.771 175.344 176.094 0.036 0.000 1.072 231 V CA -1.054 61.155 62.300 -0.151 0.000 0.937 231 V CB 2.104 33.653 31.823 -0.458 0.000 1.013 231 V HN 0.772 nan 8.190 nan 0.000 0.430 232 E N 2.629 122.883 120.200 0.089 0.000 2.241 232 E HA 0.636 4.985 4.350 -0.002 0.000 0.263 232 E C -1.626 175.042 176.600 0.113 0.000 0.882 232 E CA -0.740 55.737 56.400 0.129 0.000 0.769 232 E CB 2.169 31.913 29.700 0.073 0.000 1.185 232 E HN 0.327 nan 8.360 nan 0.000 0.415 233 V N 5.479 125.486 119.914 0.155 0.000 2.508 233 V HA 0.045 4.163 4.120 -0.002 0.000 0.281 233 V C 1.060 177.175 176.094 0.036 0.000 1.041 233 V CA -0.058 62.304 62.300 0.104 0.000 1.016 233 V CB 0.746 32.628 31.823 0.098 0.000 0.984 233 V HN 0.833 nan 8.190 nan 0.000 0.478 234 L N 3.494 124.708 121.223 -0.014 0.000 2.357 234 L HA 0.237 4.575 4.340 -0.002 0.000 0.211 234 L C 0.948 177.847 176.870 0.048 0.000 1.075 234 L CA 0.722 55.541 54.840 -0.035 0.000 0.830 234 L CB 0.431 42.354 42.059 -0.228 0.000 0.996 234 L HN 0.857 nan 8.230 nan 0.000 0.467 235 S N -1.899 113.852 115.700 0.085 0.000 2.636 235 S HA 0.308 4.777 4.470 -0.002 0.000 0.268 235 S C 0.051 174.709 174.600 0.096 0.000 1.159 235 S CA -0.883 57.377 58.200 0.098 0.000 0.815 235 S CB 1.201 64.481 63.200 0.134 0.000 1.130 235 S HN 0.034 nan 8.310 nan 0.000 0.471 236 R N 0.744 121.289 120.500 0.074 0.000 2.339 236 R HA 0.097 4.436 4.340 -0.002 0.000 0.199 236 R C 0.838 177.189 176.300 0.086 0.000 1.018 236 R CA 1.033 57.172 56.100 0.065 0.000 1.036 236 R CB -0.278 30.048 30.300 0.043 0.000 0.899 236 R HN 0.781 nan 8.270 nan 0.000 0.473 237 S N -1.605 114.161 115.700 0.110 0.000 3.009 237 S HA 0.090 4.559 4.470 -0.002 0.000 0.254 237 S C -0.555 174.149 174.600 0.174 0.000 1.004 237 S CA -0.700 57.568 58.200 0.113 0.000 1.119 237 S CB 0.258 63.501 63.200 0.072 0.000 1.075 237 S HN 0.250 nan 8.310 nan 0.000 0.618 238 H N 0.789 119.894 119.070 0.058 0.000 3.181 238 H HA 0.645 5.200 4.556 -0.002 0.000 0.331 238 H C -1.606 173.764 175.328 0.071 0.000 0.988 238 H CA -0.739 55.343 56.048 0.058 0.000 1.449 238 H CB 0.601 30.392 29.762 0.048 0.000 1.749 238 H HN 0.339 nan 8.280 nan 0.000 0.501 239 L N 3.992 125.282 121.223 0.112 0.000 2.362 239 L HA 0.534 4.873 4.340 -0.002 0.000 0.271 239 L C -0.154 176.689 176.870 -0.044 0.000 1.002 239 L CA -0.929 53.926 54.840 0.025 0.000 0.818 239 L CB 2.333 44.455 42.059 0.106 0.000 1.298 239 L HN 0.400 nan 8.230 nan 0.000 0.420 240 K N 3.312 123.674 120.400 -0.064 0.000 2.207 240 K HA 0.813 5.132 4.320 -0.002 0.000 0.255 240 K C -1.056 175.540 176.600 -0.008 0.000 0.941 240 K CA -0.617 55.640 56.287 -0.049 0.000 0.825 240 K CB 1.838 34.293 32.500 -0.074 0.000 1.119 240 K HN 0.628 nan 8.250 nan 0.000 0.430 241 M N 0.695 120.297 119.600 0.004 0.000 2.721 241 M HA 0.569 5.047 4.480 -0.002 0.000 0.271 241 M C -1.621 174.699 176.300 0.034 0.000 1.259 241 M CA -0.673 54.633 55.300 0.011 0.000 0.835 241 M CB 1.977 34.564 32.600 -0.021 0.000 1.689 241 M HN 0.445 nan 8.290 nan 0.000 0.470 242 R N 0.281 120.824 120.500 0.072 0.000 2.740 242 R HA 0.919 5.258 4.340 -0.002 0.000 0.273 242 R C -1.937 174.461 176.300 0.163 0.000 0.998 242 R CA -1.108 55.050 56.100 0.096 0.000 0.900 242 R CB 2.845 33.190 30.300 0.075 0.000 1.223 242 R HN 0.779 nan 8.270 nan 0.000 0.466 243 V N 2.154 122.154 119.914 0.143 0.000 2.925 243 V HA 0.579 4.697 4.120 -0.002 0.000 0.311 243 V C -1.698 174.518 176.094 0.204 0.000 1.104 243 V CA -0.648 61.739 62.300 0.146 0.000 0.954 243 V CB 2.483 34.327 31.823 0.034 0.000 1.022 243 V HN 0.819 nan 8.190 nan 0.000 0.427 244 W N 6.466 127.789 121.300 0.039 0.000 2.338 244 W HA 0.538 5.197 4.660 -0.002 0.000 0.315 244 W C -0.477 176.015 176.519 -0.045 0.000 1.005 244 W CA -0.499 56.855 57.345 0.015 0.000 1.380 244 W CB 1.493 30.991 29.460 0.063 0.000 1.235 244 W HN 0.735 nan 8.180 nan 0.000 0.409 245 E N 3.425 123.362 120.200 -0.439 0.000 2.349 245 E HA 0.136 4.484 4.350 -0.002 0.000 0.265 245 E C 0.089 176.453 176.600 -0.392 0.000 1.064 245 E CA -0.613 55.591 56.400 -0.328 0.000 0.886 245 E CB 1.596 31.142 29.700 -0.256 0.000 1.036 245 E HN 0.319 nan 8.360 nan 0.000 0.413 246 R N 0.918 121.274 120.500 -0.239 0.000 2.449 246 R HA 0.063 4.402 4.340 -0.002 0.000 0.296 246 R C 0.729 176.923 176.300 -0.175 0.000 1.047 246 R CA 0.997 56.981 56.100 -0.194 0.000 1.018 246 R CB -0.068 30.130 30.300 -0.170 0.000 0.962 246 R HN 0.813 nan 8.270 nan 0.000 0.428 247 G N 2.441 111.155 108.800 -0.144 0.000 2.200 247 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.267 247 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.267 247 G C 0.410 175.224 174.900 -0.143 0.000 0.993 247 G CA 0.630 45.672 45.100 -0.096 0.000 0.701 247 G HN 0.864 nan 8.290 nan 0.000 0.524 248 A N -1.915 120.745 122.820 -0.266 0.000 2.425 248 A HA 0.701 5.019 4.320 -0.002 0.000 0.201 248 A C 2.094 179.410 177.584 -0.448 0.000 1.431 248 A CA 1.570 53.444 52.037 -0.272 0.000 1.066 248 A CB 0.118 18.994 19.000 -0.205 0.000 1.318 248 A HN 2.490 nan 8.150 nan 0.000 0.534 249 G N -0.064 108.239 108.800 -0.827 0.000 2.542 249 G HA2 0.276 4.235 3.960 -0.002 0.000 0.235 249 G HA3 0.276 4.235 3.960 -0.002 0.000 0.235 249 G C 0.393 174.649 174.900 -1.073 0.000 1.286 249 G CA -0.188 44.020 45.100 -1.487 0.000 0.904 249 G HN 1.816 nan 8.290 nan 0.000 0.577 250 A N 1.025 123.481 122.820 -0.607 0.000 2.527 250 A HA 0.705 5.024 4.320 -0.002 0.000 0.313 250 A C 0.954 178.467 177.584 -0.119 0.000 1.410 250 A CA 1.271 53.245 52.037 -0.105 0.000 1.060 250 A CB -0.680 18.431 19.000 0.184 0.000 1.137 250 A HN 2.135 nan 8.150 nan 0.000 0.542 251 T N -0.090 114.388 114.554 -0.128 0.000 2.897 251 T HA 0.520 4.869 4.350 -0.002 0.000 0.278 251 T C 0.944 175.610 174.700 -0.056 0.000 0.981 251 T CA -0.724 61.310 62.100 -0.110 0.000 0.973 251 T CB 0.695 69.487 68.868 -0.127 0.000 1.092 251 T HN 0.295 nan 8.240 nan 0.000 0.543 252 L N 0.404 121.593 121.223 -0.055 0.000 2.554 252 L HA 0.445 4.784 4.340 -0.002 0.000 0.226 252 L C 1.086 177.955 176.870 -0.001 0.000 1.137 252 L CA 0.272 55.096 54.840 -0.027 0.000 0.863 252 L CB -0.480 41.555 42.059 -0.039 0.000 0.985 252 L HN 0.963 nan 8.230 nan 0.000 0.451 253 A N -1.528 121.294 122.820 0.002 0.000 2.583 253 A HA 0.523 4.842 4.320 -0.002 0.000 0.292 253 A C -1.821 175.784 177.584 0.035 0.000 1.045 253 A CA -0.592 51.462 52.037 0.028 0.000 0.672 253 A CB 1.268 20.301 19.000 0.055 0.000 1.283 253 A HN -0.086 nan 8.150 nan 0.000 0.419 254 C N 1.056 120.376 119.300 0.033 0.000 2.727 254 C HA 0.605 5.064 4.460 -0.002 0.000 0.369 254 C C 1.480 176.476 174.990 0.011 0.000 1.067 254 C CA 0.271 59.312 59.018 0.038 0.000 1.273 254 C CB 0.388 28.145 27.740 0.028 0.000 1.778 254 C HN 1.705 nan 8.230 nan 0.000 0.467 255 G N 2.923 111.735 108.800 0.021 0.000 2.421 255 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.216 255 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.216 255 G C 1.590 176.446 174.900 -0.073 0.000 1.171 255 G CA 1.951 47.042 45.100 -0.015 0.000 0.775 255 G HN 0.951 nan 8.290 nan 0.000 0.543 256 T N -1.008 113.503 114.554 -0.071 0.000 2.867 256 T HA 0.068 4.417 4.350 -0.002 0.000 0.268 256 T C 2.422 176.857 174.700 -0.441 0.000 1.057 256 T CA 1.572 63.578 62.100 -0.157 0.000 1.136 256 T CB -0.538 68.349 68.868 0.031 0.000 0.874 256 T HN 0.251 nan 8.240 nan 0.000 0.466 257 G N 1.232 109.848 108.800 -0.308 0.000 2.408 257 G HA2 0.098 4.057 3.960 -0.002 0.000 0.217 257 G HA3 0.098 4.057 3.960 -0.002 0.000 0.217 257 G C 1.889 176.612 174.900 -0.294 0.000 1.150 257 G CA 0.686 45.550 45.100 -0.393 0.000 0.776 257 G HN 0.723 nan 8.290 nan 0.000 0.542 258 A N -0.128 122.589 122.820 -0.172 0.000 1.930 258 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 258 A C 2.559 180.064 177.584 -0.133 0.000 1.175 258 A CA 1.684 53.655 52.037 -0.110 0.000 0.627 258 A CB -0.866 18.107 19.000 -0.046 0.000 0.815 258 A HN 0.413 nan 8.150 nan 0.000 0.443 259 C N -1.086 118.105 119.300 -0.182 0.000 2.453 259 C HA 0.088 4.547 4.460 -0.002 0.000 0.277 259 C C 3.328 178.156 174.990 -0.271 0.000 1.262 259 C CA 0.772 59.673 59.018 -0.194 0.000 1.718 259 C CB -1.280 26.334 27.740 -0.210 0.000 2.031 259 C HN 0.706 nan 8.230 nan 0.000 0.480 260 A N 1.397 123.991 122.820 -0.376 0.000 1.902 260 A HA -0.112 4.206 4.320 -0.002 0.000 0.217 260 A C 1.996 179.432 177.584 -0.247 0.000 1.181 260 A CA 2.064 53.876 52.037 -0.376 0.000 0.623 260 A CB -0.651 18.014 19.000 -0.559 0.000 0.818 260 A HN 0.686 nan 8.150 nan 0.000 0.443 261 L N -2.133 118.964 121.223 -0.210 0.000 2.217 261 L HA 0.039 4.378 4.340 -0.002 0.000 0.211 261 L C 1.949 178.821 176.870 0.003 0.000 1.107 261 L CA 1.396 56.165 54.840 -0.119 0.000 0.783 261 L CB -1.089 40.877 42.059 -0.156 0.000 0.919 261 L HN 0.006 nan 8.230 nan 0.000 0.442 262 V N -0.491 119.408 119.914 -0.025 0.000 2.453 262 V HA -0.168 3.951 4.120 -0.002 0.000 0.247 262 V C 2.622 178.747 176.094 0.052 0.000 1.048 262 V CA 1.487 63.821 62.300 0.056 0.000 1.049 262 V CB -0.078 31.780 31.823 0.058 0.000 0.672 262 V HN 0.367 nan 8.190 nan 0.000 0.457 263 V N 0.438 120.264 119.914 -0.146 0.000 2.295 263 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 263 V C 2.711 178.768 176.094 -0.061 0.000 1.049 263 V CA 2.166 64.251 62.300 -0.359 0.000 1.024 263 V CB -1.057 30.334 31.823 -0.720 0.000 0.648 263 V HN 0.563 nan 8.190 nan 0.000 0.447 264 A N -0.144 122.677 122.820 0.001 0.000 1.902 264 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 264 A C 2.430 180.157 177.584 0.237 0.000 1.181 264 A CA 2.046 54.167 52.037 0.140 0.000 0.623 264 A CB -0.809 18.295 19.000 0.172 0.000 0.818 264 A HN 0.578 nan 8.150 nan 0.000 0.443 265 A N -0.574 122.427 122.820 0.302 0.000 1.908 265 A HA -0.026 4.293 4.320 -0.002 0.000 0.218 265 A C 2.242 179.874 177.584 0.081 0.000 1.181 265 A CA 1.897 54.047 52.037 0.188 0.000 0.627 265 A CB -0.902 18.253 19.000 0.257 0.000 0.818 265 A HN 0.389 nan 8.150 nan 0.000 0.445 266 V N 0.038 120.059 119.914 0.177 0.000 2.307 266 V HA -0.226 3.892 4.120 -0.002 0.000 0.245 266 V C 2.539 178.737 176.094 0.173 0.000 1.045 266 V CA 1.841 64.266 62.300 0.207 0.000 1.024 266 V CB -0.731 31.340 31.823 0.413 0.000 0.651 266 V HN 0.572 nan 8.190 nan 0.000 0.449 267 L N -0.312 121.037 121.223 0.209 0.000 2.131 267 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 267 L C 2.286 179.202 176.870 0.077 0.000 1.092 267 L CA 1.566 56.502 54.840 0.160 0.000 0.759 267 L CB -0.479 41.675 42.059 0.158 0.000 0.903 267 L HN 0.410 nan 8.230 nan 0.000 0.435 268 E N -0.373 119.844 120.200 0.029 0.000 2.489 268 E HA 0.050 4.399 4.350 -0.002 0.000 0.193 268 E C 1.190 177.743 176.600 -0.077 0.000 1.057 268 E CA 0.411 56.783 56.400 -0.047 0.000 0.866 268 E CB 0.270 29.878 29.700 -0.153 0.000 0.916 268 E HN 0.520 nan 8.360 nan 0.000 0.500 269 G N 2.178 110.957 108.800 -0.035 0.000 2.198 269 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.260 269 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.260 269 G C 0.799 175.658 174.900 -0.069 0.000 1.025 269 G CA 0.593 45.673 45.100 -0.033 0.000 0.769 269 G HN 0.285 nan 8.290 nan 0.000 0.507 270 R N -0.406 120.018 120.500 -0.126 0.000 2.265 270 R HA 0.575 4.914 4.340 -0.002 0.000 0.194 270 R C 1.156 177.424 176.300 -0.055 0.000 0.931 270 R CA 1.068 57.077 56.100 -0.152 0.000 1.032 270 R CB 0.457 30.535 30.300 -0.369 0.000 0.980 270 R HN 0.804 nan 8.270 nan 0.000 0.497 271 A N 0.211 123.029 122.820 -0.003 0.000 2.602 271 A HA 0.397 4.715 4.320 -0.002 0.000 0.290 271 A C -1.555 176.070 177.584 0.069 0.000 1.114 271 A CA -0.961 51.105 52.037 0.049 0.000 0.683 271 A CB 1.250 20.302 19.000 0.087 0.000 1.281 271 A HN -0.088 nan 8.150 nan 0.000 0.416 272 D N -0.350 120.095 120.400 0.075 0.000 2.383 272 D HA 0.334 4.973 4.640 -0.002 0.000 0.248 272 D C 0.863 177.231 176.300 0.114 0.000 1.170 272 D CA -0.331 53.713 54.000 0.074 0.000 0.977 272 D CB 0.768 41.602 40.800 0.056 0.000 1.120 272 D HN 0.522 nan 8.370 nan 0.000 0.481 273 R N -0.194 120.370 120.500 0.107 0.000 2.280 273 R HA -0.036 4.303 4.340 -0.002 0.000 0.207 273 R C 0.622 177.022 176.300 0.167 0.000 1.043 273 R CA 0.698 56.898 56.100 0.167 0.000 1.006 273 R CB 0.170 30.519 30.300 0.081 0.000 0.885 273 R HN 0.145 nan 8.270 nan 0.000 0.467 274 K N 0.554 121.022 120.400 0.115 0.000 2.394 274 K HA 0.303 4.622 4.320 -0.002 0.000 0.260 274 K C -1.541 175.117 176.600 0.096 0.000 0.967 274 K CA -0.443 55.906 56.287 0.103 0.000 0.855 274 K CB 1.162 33.702 32.500 0.067 0.000 1.101 274 K HN -0.031 nan 8.250 nan 0.000 0.433 275 C N 1.756 121.120 119.300 0.105 0.000 3.090 275 C HA 0.508 4.967 4.460 -0.002 0.000 0.305 275 C C -0.598 174.452 174.990 0.101 0.000 1.292 275 C CA -0.696 58.387 59.018 0.108 0.000 1.482 275 C CB 2.335 30.152 27.740 0.128 0.000 1.897 275 C HN 0.766 nan 8.230 nan 0.000 0.469 276 T N 1.911 116.533 114.554 0.114 0.000 2.767 276 T HA 0.524 4.872 4.350 -0.002 0.000 0.284 276 T C -0.466 174.352 174.700 0.196 0.000 0.973 276 T CA -0.165 62.001 62.100 0.110 0.000 0.996 276 T CB 0.863 69.744 68.868 0.021 0.000 0.927 276 T HN 0.431 nan 8.240 nan 0.000 0.456 277 V N 4.118 124.116 119.914 0.140 0.000 2.384 277 V HA 0.331 4.449 4.120 -0.002 0.000 0.287 277 V C -0.365 175.799 176.094 0.117 0.000 1.020 277 V CA -0.942 61.431 62.300 0.122 0.000 0.850 277 V CB 1.696 33.560 31.823 0.068 0.000 0.987 277 V HN 0.786 nan 8.190 nan 0.000 0.436 278 D N 4.807 125.276 120.400 0.115 0.000 2.274 278 D HA 0.602 5.240 4.640 -0.002 0.000 0.239 278 D C -0.414 175.917 176.300 0.053 0.000 1.104 278 D CA -0.016 54.042 54.000 0.097 0.000 0.840 278 D CB 1.711 42.571 40.800 0.100 0.000 1.100 278 D HN 0.215 nan 8.370 nan 0.000 0.477 279 L N 3.753 125.006 121.223 0.051 0.000 2.313 279 L HA 0.414 4.752 4.340 -0.002 0.000 0.268 279 L C -1.404 175.486 176.870 0.034 0.000 1.010 279 L CA -1.765 53.096 54.840 0.036 0.000 0.814 279 L CB 1.064 43.144 42.059 0.035 0.000 1.304 279 L HN 0.129 nan 8.230 nan 0.000 0.441 280 P HA -0.147 nan 4.420 nan 0.000 0.216 280 P C 1.218 178.529 177.300 0.018 0.000 1.150 280 P CA 1.411 64.522 63.100 0.018 0.000 0.843 280 P CB 0.220 31.927 31.700 0.011 0.000 0.787 281 G N -2.179 106.633 108.800 0.021 0.000 2.623 281 G HA2 0.390 4.349 3.960 -0.002 0.000 0.214 281 G HA3 0.390 4.349 3.960 -0.002 0.000 0.214 281 G C 0.613 175.540 174.900 0.045 0.000 1.138 281 G CA 0.586 45.700 45.100 0.023 0.000 0.794 281 G HN 0.623 nan 8.290 nan 0.000 0.535 282 G N -0.780 108.051 108.800 0.051 0.000 2.369 282 G HA2 0.359 4.317 3.960 -0.002 0.000 0.293 282 G HA3 0.359 4.317 3.960 -0.002 0.000 0.293 282 G C -3.440 171.500 174.900 0.067 0.000 1.301 282 G CA -0.536 44.601 45.100 0.062 0.000 0.913 282 G HN 0.082 nan 8.290 nan 0.000 0.540 283 P HA 0.670 nan 4.420 nan 0.000 0.284 283 P C -0.757 176.583 177.300 0.068 0.000 1.258 283 P CA -0.428 62.718 63.100 0.076 0.000 0.824 283 P CB 1.898 33.644 31.700 0.076 0.000 1.038 284 L N 1.613 122.877 121.223 0.068 0.000 2.401 284 L HA 0.410 4.749 4.340 -0.002 0.000 0.266 284 L C 0.146 177.054 176.870 0.064 0.000 0.991 284 L CA -0.864 54.012 54.840 0.061 0.000 0.818 284 L CB 2.441 44.531 42.059 0.051 0.000 1.321 284 L HN 0.232 nan 8.230 nan 0.000 0.413 285 E N 3.801 124.038 120.200 0.063 0.000 2.134 285 E HA 0.475 4.824 4.350 -0.002 0.000 0.278 285 E C -0.806 175.844 176.600 0.082 0.000 0.959 285 E CA -0.480 55.960 56.400 0.068 0.000 0.783 285 E CB 2.172 31.908 29.700 0.059 0.000 1.095 285 E HN 0.241 nan 8.360 nan 0.000 0.399 286 I N 1.721 122.345 120.570 0.090 0.000 2.530 286 I HA 0.354 4.523 4.170 -0.002 0.000 0.297 286 I C 0.130 176.333 176.117 0.143 0.000 1.011 286 I CA -0.631 60.732 61.300 0.105 0.000 1.107 286 I CB 1.779 39.824 38.000 0.075 0.000 1.285 286 I HN 0.495 nan 8.210 nan 0.000 0.436 287 E N 5.498 125.819 120.200 0.202 0.000 2.287 287 E HA 0.173 4.521 4.350 -0.002 0.000 0.274 287 E C -1.976 174.850 176.600 0.376 0.000 0.896 287 E CA -0.585 55.963 56.400 0.247 0.000 0.788 287 E CB 1.695 31.513 29.700 0.196 0.000 1.244 287 E HN 0.513 nan 8.360 nan 0.000 0.408 288 W N 7.057 128.430 121.300 0.122 0.000 2.289 288 W HA 0.351 5.009 4.660 -0.003 0.000 0.342 288 W C -0.692 175.904 176.519 0.128 0.000 0.958 288 W CA -1.297 56.118 57.345 0.116 0.000 1.492 288 W CB 0.269 29.768 29.460 0.065 0.000 1.336 288 W HN 0.390 nan 8.180 nan 0.000 0.371 289 K N 3.793 124.390 120.400 0.329 0.000 2.447 289 K HA -0.113 4.206 4.320 -0.002 0.000 0.281 289 K C 1.248 177.812 176.600 -0.060 0.000 1.031 289 K CA 0.223 56.589 56.287 0.132 0.000 1.019 289 K CB 1.050 33.689 32.500 0.231 0.000 0.918 289 K HN 0.578 nan 8.250 nan 0.000 0.476 290 Q N 2.406 122.109 119.800 -0.162 0.000 2.172 290 Q HA -0.175 4.164 4.340 -0.002 0.000 0.200 290 Q C 0.704 176.643 176.000 -0.102 0.000 0.964 290 Q CA 1.391 57.051 55.803 -0.237 0.000 0.855 290 Q CB 0.340 28.950 28.738 -0.214 0.000 0.918 290 Q HN 0.501 nan 8.270 nan 0.000 0.444 291 E N 1.283 121.459 120.200 -0.041 0.000 2.070 291 E HA -0.210 4.139 4.350 -0.002 0.000 0.197 291 E C 1.052 177.672 176.600 0.033 0.000 1.004 291 E CA 1.906 58.301 56.400 -0.007 0.000 0.805 291 E CB -0.044 29.654 29.700 -0.004 0.000 0.744 291 E HN 0.679 nan 8.360 nan 0.000 0.451 292 D N -2.851 117.607 120.400 0.097 0.000 2.500 292 D HA 0.074 4.712 4.640 -0.002 0.000 0.218 292 D C 0.184 176.653 176.300 0.281 0.000 1.140 292 D CA 0.213 54.318 54.000 0.175 0.000 0.830 292 D CB -0.311 40.587 40.800 0.164 0.000 1.055 292 D HN 0.216 nan 8.370 nan 0.000 0.512 293 N N -0.638 118.191 118.700 0.214 0.000 2.925 293 N HA -0.211 4.527 4.740 -0.002 0.000 0.244 293 N C -1.023 174.729 175.510 0.404 0.000 1.000 293 N CA 0.228 53.439 53.050 0.268 0.000 0.895 293 N CB -1.140 37.479 38.487 0.220 0.000 1.119 293 N HN 0.303 nan 8.380 nan 0.000 0.569 294 H N 0.556 119.783 119.070 0.261 0.000 2.482 294 H HA 0.554 5.109 4.556 -0.002 0.000 0.344 294 H C 0.277 175.696 175.328 0.151 0.000 1.151 294 H CA 0.446 56.562 56.048 0.112 0.000 1.300 294 H CB 0.886 30.630 29.762 -0.030 0.000 1.494 294 H HN 0.116 nan 8.280 nan 0.000 0.542 295 I N 2.912 123.458 120.570 -0.039 0.000 2.404 295 I HA 0.215 4.383 4.170 -0.002 0.000 0.293 295 I C -0.902 175.056 176.117 -0.264 0.000 0.992 295 I CA -0.649 60.650 61.300 -0.002 0.000 1.149 295 I CB 0.930 38.865 38.000 -0.108 0.000 1.315 295 I HN 0.433 nan 8.210 nan 0.000 0.446 296 Y N 6.011 126.377 120.300 0.111 0.000 2.393 296 Y HA 0.601 5.150 4.550 -0.003 0.000 0.341 296 Y C 0.020 175.952 175.900 0.053 0.000 0.988 296 Y CA -0.820 57.327 58.100 0.079 0.000 1.078 296 Y CB 1.918 40.426 38.460 0.080 0.000 1.203 296 Y HN 0.428 nan 8.280 nan 0.000 0.453 297 M N 3.105 122.788 119.600 0.139 0.000 2.263 297 M HA 0.568 5.046 4.480 -0.002 0.000 0.295 297 M C -1.720 174.636 176.300 0.093 0.000 1.028 297 M CA -0.199 55.154 55.300 0.088 0.000 0.921 297 M CB 1.475 34.091 32.600 0.027 0.000 1.601 297 M HN 0.682 nan 8.290 nan 0.000 0.440 298 T N 3.577 118.183 114.554 0.087 0.000 2.792 298 T HA 0.850 5.199 4.350 -0.002 0.000 0.280 298 T C -0.267 174.471 174.700 0.063 0.000 0.990 298 T CA -0.578 61.568 62.100 0.077 0.000 0.960 298 T CB 1.645 70.558 68.868 0.074 0.000 0.939 298 T HN 0.902 nan 8.240 nan 0.000 0.439 299 G N 3.368 112.204 108.800 0.060 0.000 2.608 299 G HA2 0.744 4.702 3.960 -0.002 0.000 0.291 299 G HA3 0.744 4.702 3.960 -0.002 0.000 0.291 299 G C -3.305 171.629 174.900 0.057 0.000 1.425 299 G CA -1.182 43.953 45.100 0.058 0.000 0.787 299 G HN 0.448 nan 8.290 nan 0.000 0.484 300 P HA 0.631 nan 4.420 nan 0.000 0.282 300 P C -0.803 176.515 177.300 0.029 0.000 1.287 300 P CA -0.315 62.812 63.100 0.046 0.000 0.792 300 P CB 2.020 33.750 31.700 0.050 0.000 1.163 301 A N 0.080 122.902 122.820 0.002 0.000 2.530 301 A HA 0.537 4.855 4.320 -0.002 0.000 0.297 301 A C -1.231 176.344 177.584 -0.014 0.000 1.059 301 A CA -0.495 51.534 52.037 -0.013 0.000 0.782 301 A CB 1.082 20.104 19.000 0.037 0.000 1.301 301 A HN 0.407 nan 8.150 nan 0.000 0.394 302 E N 0.817 120.920 120.200 -0.160 0.000 2.293 302 E HA 0.656 5.005 4.350 -0.002 0.000 0.270 302 E C -0.189 176.277 176.600 -0.222 0.000 0.879 302 E CA -0.493 55.820 56.400 -0.146 0.000 0.756 302 E CB 2.313 31.875 29.700 -0.228 0.000 1.208 302 E HN 1.011 nan 8.360 nan 0.000 0.428 303 A N 1.534 124.116 122.820 -0.396 0.000 2.371 303 A HA 0.428 4.746 4.320 -0.002 0.000 0.257 303 A C 0.722 178.069 177.584 -0.395 0.000 1.089 303 A CA -0.256 51.227 52.037 -0.923 0.000 0.794 303 A CB 0.515 19.020 19.000 -0.825 0.000 1.029 303 A HN 0.390 nan 8.150 nan 0.000 0.488 304 V N 0.298 119.994 119.914 -0.363 0.000 3.029 304 V HA 0.323 4.442 4.120 -0.002 0.000 0.230 304 V C 0.069 176.222 176.094 0.099 0.000 1.254 304 V CA 1.365 63.647 62.300 -0.029 0.000 1.276 304 V CB -0.605 31.292 31.823 0.125 0.000 1.080 304 V HN 1.045 nan 8.190 nan 0.000 0.495 305 F N -1.899 117.926 119.950 -0.209 0.000 2.741 305 F HA 0.754 5.279 4.527 -0.004 0.000 0.311 305 F C -1.863 173.753 175.800 -0.306 0.000 1.149 305 F CA -1.775 56.156 58.000 -0.115 0.000 0.930 305 F CB 1.068 40.055 39.000 -0.023 0.000 1.312 305 F HN -0.092 nan 8.300 nan 0.000 0.450 306 Y N 0.982 121.290 120.300 0.014 0.000 2.377 306 Y HA 0.829 5.379 4.550 0.001 0.000 0.339 306 Y C 0.526 176.317 175.900 -0.183 0.000 1.011 306 Y CA -0.709 57.266 58.100 -0.208 0.000 1.093 306 Y CB 1.989 40.385 38.460 -0.107 0.000 1.201 306 Y HN 1.037 nan 8.280 nan 0.000 0.455 307 G N 0.023 108.472 108.800 -0.585 0.000 2.682 307 G HA2 0.612 4.570 3.960 -0.002 0.000 0.290 307 G HA3 0.612 4.570 3.960 -0.002 0.000 0.290 307 G C -1.670 172.907 174.900 -0.538 0.000 1.425 307 G CA -1.057 43.731 45.100 -0.519 0.000 0.807 307 G HN 0.417 nan 8.290 nan 0.000 0.482 308 S N -0.774 114.902 115.700 -0.040 0.000 2.647 308 S HA 0.770 5.239 4.470 -0.002 0.000 0.300 308 S C -0.138 174.600 174.600 0.231 0.000 1.129 308 S CA -0.273 57.967 58.200 0.068 0.000 1.029 308 S CB 1.499 64.706 63.200 0.011 0.000 1.007 308 S HN 1.327 nan 8.310 nan 0.000 0.484 309 A N 2.280 125.273 122.820 0.289 0.000 2.340 309 A HA 0.808 5.127 4.320 -0.002 0.000 0.331 309 A C -0.605 177.027 177.584 0.080 0.000 1.140 309 A CA -0.727 51.432 52.037 0.204 0.000 0.801 309 A CB 0.704 19.802 19.000 0.163 0.000 1.234 309 A HN 0.749 nan 8.150 nan 0.000 0.469 310 L N 2.355 123.617 121.223 0.065 0.000 2.410 310 L HA 0.498 4.837 4.340 -0.002 0.000 0.273 310 L C -0.508 176.383 176.870 0.035 0.000 1.152 310 L CA 0.476 55.341 54.840 0.041 0.000 0.855 310 L CB -0.139 41.946 42.059 0.043 0.000 1.129 310 L HN 0.637 nan 8.230 nan 0.000 0.463 311 L N 0.000 121.241 121.223 0.029 0.000 2.949 311 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 311 L CA 0.000 54.858 54.840 0.030 0.000 0.813 311 L CB 0.000 42.081 42.059 0.036 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502