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 3e3p_1_A DATA FIRST_RESID 7 DATA SEQUENCE AAADERSRKE MDRFQVEXXX XXXXXXXVQL GKEKSTGMSV AIKKVIQDPR DATA SEQUENCE FRNRELQIMQ DLAVLHHPNI VQLQSYFYTL GERDRRDIYL NVVMEYVPDT DATA SEQUENCE LHRCCRNYYR RQVAPPPILI KVFLFQLIRS IGCLHLPSVN VCHRDIKPHN DATA SEQUENCE VLVNEADGTL KLCDFGSAKK LSPSEPNVAY ICSRYYRAPE LIFGNQHYTT DATA SEQUENCE AVDIWSVGCI FAEMMLGEPI FRGDNSAGQL HEIVRVLGCP SREVLRKLNP DATA SEQUENCE SHTDVDLYNS KGIPWSNVFS DHSLKDAKEA YDLLSALLQY LPEERMKPYE DATA SEQUENCE ALCHPYFDEL HDPATKLPNN KDLPEDLFRF LPNEIEVMSE AQKAKLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.647 177.584 0.104 0.000 1.274 7 A CA 0.000 52.081 52.037 0.073 0.000 0.836 7 A CB 0.000 19.033 19.000 0.055 0.000 0.831 8 A N 0.154 123.026 122.820 0.087 0.000 2.520 8 A HA 0.517 4.837 4.320 -0.001 0.000 0.235 8 A C 0.852 178.508 177.584 0.119 0.000 1.065 8 A CA 0.898 53.002 52.037 0.111 0.000 0.764 8 A CB 0.054 19.086 19.000 0.053 0.000 1.002 8 A HN 2.047 nan 8.150 nan 0.000 0.502 9 A N 0.843 123.759 122.820 0.160 0.000 2.538 9 A HA 0.514 4.834 4.320 -0.001 0.000 0.269 9 A C 0.125 177.770 177.584 0.101 0.000 1.231 9 A CA 0.594 52.708 52.037 0.129 0.000 0.948 9 A CB 0.049 19.143 19.000 0.156 0.000 1.110 9 A HN 0.859 nan 8.150 nan 0.000 0.529 10 D N -1.691 118.771 120.400 0.103 0.000 2.685 10 D HA 0.143 4.782 4.640 -0.001 0.000 0.236 10 D C 0.255 176.592 176.300 0.060 0.000 1.233 10 D CA -0.349 53.701 54.000 0.083 0.000 0.760 10 D CB 0.647 41.523 40.800 0.126 0.000 1.410 10 D HN 0.026 nan 8.370 nan 0.000 0.439 11 E N 0.580 120.802 120.200 0.038 0.000 2.107 11 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 11 E C 1.660 178.267 176.600 0.012 0.000 0.982 11 E CA 0.412 56.822 56.400 0.017 0.000 0.809 11 E CB 0.444 30.149 29.700 0.009 0.000 0.756 11 E HN 0.281 nan 8.360 nan 0.000 0.459 12 R N 0.793 121.312 120.500 0.032 0.000 2.073 12 R HA -0.113 4.227 4.340 -0.001 0.000 0.234 12 R C 2.276 178.593 176.300 0.028 0.000 1.134 12 R CA 1.580 57.697 56.100 0.027 0.000 0.952 12 R CB -0.077 30.255 30.300 0.053 0.000 0.850 12 R HN 0.007 nan 8.270 nan 0.000 0.433 13 S N 0.345 116.102 115.700 0.095 0.000 2.382 13 S HA -0.122 4.347 4.470 -0.001 0.000 0.228 13 S C 1.813 176.367 174.600 -0.078 0.000 1.027 13 S CA 1.127 59.396 58.200 0.115 0.000 0.991 13 S CB -0.240 63.131 63.200 0.286 0.000 0.823 13 S HN 0.377 nan 8.310 nan 0.000 0.469 14 R N 1.504 121.975 120.500 -0.048 0.000 2.075 14 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 14 R C 2.325 178.546 176.300 -0.132 0.000 1.126 14 R CA 1.602 57.645 56.100 -0.095 0.000 0.963 14 R CB -0.206 30.068 30.300 -0.043 0.000 0.858 14 R HN 0.326 nan 8.270 nan 0.000 0.435 15 K N 0.413 120.754 120.400 -0.099 0.000 2.032 15 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 15 K C 1.761 178.265 176.600 -0.160 0.000 1.048 15 K CA 1.776 57.997 56.287 -0.110 0.000 0.927 15 K CB 0.025 32.480 32.500 -0.076 0.000 0.712 15 K HN 0.126 nan 8.250 nan 0.000 0.441 16 E N 0.468 120.570 120.200 -0.163 0.000 2.106 16 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 16 E C 2.071 178.507 176.600 -0.274 0.000 0.984 16 E CA 1.282 57.588 56.400 -0.157 0.000 0.806 16 E CB -0.161 29.532 29.700 -0.012 0.000 0.750 16 E HN 0.471 nan 8.360 nan 0.000 0.458 17 M N 0.857 120.136 119.600 -0.536 0.000 2.108 17 M HA -0.168 4.311 4.480 -0.001 0.000 0.261 17 M C 1.237 177.401 176.300 -0.227 0.000 1.066 17 M CA 1.302 56.254 55.300 -0.580 0.000 1.107 17 M CB -0.116 32.131 32.600 -0.589 0.000 1.356 17 M HN -0.133 nan 8.290 nan 0.000 0.406 18 D N -0.569 119.704 120.400 -0.212 0.000 2.378 18 D HA -0.063 4.576 4.640 -0.001 0.000 0.227 18 D C 1.708 177.878 176.300 -0.217 0.000 1.012 18 D CA 0.641 54.545 54.000 -0.160 0.000 0.905 18 D CB -0.288 40.433 40.800 -0.131 0.000 0.895 18 D HN 0.298 nan 8.370 nan 0.000 0.532 19 R N -0.706 119.573 120.500 -0.368 0.000 2.240 19 R HA 0.055 4.394 4.340 -0.001 0.000 0.203 19 R C -0.226 175.593 176.300 -0.803 0.000 1.011 19 R CA 0.455 56.165 56.100 -0.651 0.000 1.007 19 R CB 0.239 29.976 30.300 -0.939 0.000 0.911 19 R HN -0.036 nan 8.270 nan 0.000 0.468 20 F N -1.126 118.789 119.950 -0.059 0.000 2.588 20 F HA 0.390 4.917 4.527 -0.001 0.000 0.314 20 F C -0.362 175.419 175.800 -0.032 0.000 1.069 20 F CA -0.986 56.997 58.000 -0.028 0.000 0.931 20 F CB 1.815 40.814 39.000 -0.001 0.000 1.260 20 F HN -0.247 nan 8.300 nan 0.000 0.465 21 Q N 1.298 121.207 119.800 0.182 0.000 2.353 21 Q HA 0.693 5.032 4.340 -0.001 0.000 0.268 21 Q C -1.894 174.157 176.000 0.084 0.000 1.045 21 Q CA -0.815 55.044 55.803 0.094 0.000 0.811 21 Q CB 2.555 31.325 28.738 0.054 0.000 1.305 21 Q HN 0.679 nan 8.270 nan 0.000 0.447 22 V N 2.666 122.612 119.914 0.053 0.000 2.472 22 V HA 0.806 4.926 4.120 -0.001 0.000 0.290 22 V C -0.346 175.757 176.094 0.016 0.000 1.037 22 V CA 0.517 62.834 62.300 0.029 0.000 0.908 22 V CB 1.068 32.904 31.823 0.022 0.000 0.985 22 V HN 0.976 nan 8.190 nan 0.000 0.454 35 Q N 2.470 122.197 119.800 -0.120 0.000 2.312 35 Q HA 0.749 5.088 4.340 -0.001 0.000 0.263 35 Q C -1.581 174.311 176.000 -0.180 0.000 0.995 35 Q CA -0.874 54.859 55.803 -0.116 0.000 0.853 35 Q CB 2.543 31.237 28.738 -0.073 0.000 1.300 35 Q HN 0.536 nan 8.270 nan 0.000 0.448 36 L N 1.054 122.165 121.223 -0.187 0.000 2.334 36 L HA 0.820 5.160 4.340 -0.001 0.000 0.275 36 L C 0.484 177.280 176.870 -0.124 0.000 1.036 36 L CA 0.097 54.783 54.840 -0.256 0.000 0.807 36 L CB 1.863 43.751 42.059 -0.285 0.000 1.231 36 L HN 0.792 nan 8.230 nan 0.000 0.438 37 G N -0.073 108.670 108.800 -0.095 0.000 2.490 37 G HA2 0.730 4.689 3.960 -0.001 0.000 0.308 37 G HA3 0.730 4.689 3.960 -0.001 0.000 0.308 37 G C -1.832 173.099 174.900 0.052 0.000 1.286 37 G CA 0.064 45.163 45.100 -0.002 0.000 0.825 37 G HN 0.568 nan 8.290 nan 0.000 0.479 38 K N -0.137 120.331 120.400 0.113 0.000 2.502 38 K HA 0.809 5.128 4.320 -0.001 0.000 0.257 38 K C -0.470 176.285 176.600 0.258 0.000 0.938 38 K CA -0.354 56.028 56.287 0.158 0.000 0.819 38 K CB 1.759 nan 32.500 nan 0.000 1.333 38 K HN 0.888 nan 8.250 nan 0.000 0.434 39 E N 2.140 122.520 120.200 0.299 0.000 2.161 39 E HA -0.002 4.347 4.350 -0.001 0.000 0.263 39 E C 0.284 176.927 176.600 0.072 0.000 1.185 39 E CA -0.022 56.531 56.400 0.255 0.000 0.938 39 E CB 0.217 30.048 29.700 0.219 0.000 1.023 39 E HN 0.563 nan 8.360 nan 0.000 0.433 40 K N 2.024 122.428 120.400 0.008 0.000 2.144 40 K HA -0.237 4.082 4.320 -0.001 0.000 0.209 40 K C 1.946 178.527 176.600 -0.032 0.000 1.047 40 K CA 1.522 57.797 56.287 -0.019 0.000 0.927 40 K CB -0.153 32.314 32.500 -0.055 0.000 0.716 40 K HN 0.388 nan 8.250 nan 0.000 0.454 41 S N 0.161 115.823 115.700 -0.064 0.000 2.380 41 S HA -0.159 4.311 4.470 -0.001 0.000 0.213 41 S C 2.053 176.645 174.600 -0.014 0.000 1.037 41 S CA 2.102 60.271 58.200 -0.051 0.000 1.034 41 S CB -0.381 62.772 63.200 -0.078 0.000 1.022 41 S HN 0.311 nan 8.310 nan 0.000 0.418 42 T N -0.830 113.726 114.554 0.003 0.000 3.100 42 T HA 0.339 4.689 4.350 -0.001 0.000 0.253 42 T C 1.122 175.843 174.700 0.035 0.000 1.118 42 T CA 1.306 63.418 62.100 0.020 0.000 1.058 42 T CB -0.729 68.156 68.868 0.029 0.000 0.953 42 T HN 1.025 nan 8.240 nan 0.000 0.515 43 G N 1.360 110.187 108.800 0.045 0.000 2.199 43 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.254 43 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.254 43 G C 0.255 175.200 174.900 0.076 0.000 0.982 43 G CA 0.359 45.491 45.100 0.054 0.000 0.632 43 G HN 0.617 nan 8.290 nan 0.000 0.529 44 M N 2.099 121.753 119.600 0.089 0.000 2.251 44 M HA 0.395 4.874 4.480 -0.001 0.000 0.343 44 M C 0.586 176.966 176.300 0.133 0.000 1.245 44 M CA 0.425 55.789 55.300 0.106 0.000 1.061 44 M CB 0.338 33.006 32.600 0.114 0.000 1.723 44 M HN 0.176 nan 8.290 nan 0.000 0.449 45 S N 3.618 119.400 115.700 0.136 0.000 2.584 45 S HA 0.581 5.050 4.470 -0.001 0.000 0.273 45 S C -0.749 173.971 174.600 0.199 0.000 1.311 45 S CA -0.816 57.492 58.200 0.180 0.000 1.034 45 S CB 0.910 64.250 63.200 0.234 0.000 0.939 45 S HN 0.613 nan 8.310 nan 0.000 0.513 46 V N -0.475 119.525 119.914 0.144 0.000 3.147 46 V HA 1.010 5.129 4.120 -0.001 0.000 0.306 46 V C -0.670 175.345 176.094 -0.132 0.000 1.209 46 V CA -1.187 61.137 62.300 0.039 0.000 1.023 46 V CB 1.416 33.182 31.823 -0.095 0.000 1.059 46 V HN 0.940 nan 8.190 nan 0.000 0.435 47 A N 2.976 125.698 122.820 -0.163 0.000 2.374 47 A HA 0.955 5.274 4.320 -0.001 0.000 0.317 47 A C -0.784 176.679 177.584 -0.202 0.000 1.094 47 A CA -0.814 51.052 52.037 -0.285 0.000 0.765 47 A CB 1.449 20.251 19.000 -0.330 0.000 1.268 47 A HN 1.011 nan 8.150 nan 0.000 0.438 48 I N 2.038 122.492 120.570 -0.194 0.000 2.390 48 I HA 0.283 4.452 4.170 -0.001 0.000 0.283 48 I C 0.090 176.120 176.117 -0.145 0.000 1.016 48 I CA -0.356 60.840 61.300 -0.173 0.000 1.151 48 I CB 1.446 39.369 38.000 -0.129 0.000 1.293 48 I HN 0.621 nan 8.210 nan 0.000 0.458 49 K N 6.938 127.256 120.400 -0.137 0.000 2.234 49 K HA 0.357 4.676 4.320 -0.001 0.000 0.282 49 K C -0.649 175.877 176.600 -0.123 0.000 1.039 49 K CA -0.536 55.689 56.287 -0.103 0.000 0.928 49 K CB 1.271 33.730 32.500 -0.068 0.000 1.039 49 K HN 0.475 nan 8.250 nan 0.000 0.470 50 K N 3.752 124.102 120.400 -0.084 0.000 2.358 50 K HA 0.332 4.651 4.320 -0.001 0.000 0.260 50 K C -1.834 174.802 176.600 0.061 0.000 0.956 50 K CA -0.729 55.526 56.287 -0.052 0.000 0.834 50 K CB 1.766 34.207 32.500 -0.100 0.000 1.102 50 K HN 0.357 nan 8.250 nan 0.000 0.431 51 V N 6.165 126.168 119.914 0.148 0.000 2.808 51 V HA 0.394 4.514 4.120 -0.001 0.000 0.308 51 V C -0.434 175.780 176.094 0.201 0.000 1.099 51 V CA -1.063 61.351 62.300 0.189 0.000 0.920 51 V CB 1.718 33.579 31.823 0.062 0.000 1.014 51 V HN 0.917 nan 8.190 nan 0.000 0.425 52 I N 5.125 125.743 120.570 0.078 0.000 2.815 52 I HA 0.113 4.282 4.170 -0.001 0.000 0.291 52 I C 0.251 176.267 176.117 -0.169 0.000 1.209 52 I CA 0.560 61.612 61.300 -0.413 0.000 1.431 52 I CB 0.478 38.251 38.000 -0.380 0.000 1.351 52 I HN 0.653 nan 8.210 nan 0.000 0.585 53 Q N 6.573 126.257 119.800 -0.194 0.000 2.271 53 Q HA 0.233 4.572 4.340 -0.001 0.000 0.258 53 Q C -1.021 174.950 176.000 -0.049 0.000 0.936 53 Q CA -0.401 55.379 55.803 -0.039 0.000 0.909 53 Q CB 1.656 30.408 28.738 0.023 0.000 1.253 53 Q HN 0.557 nan 8.270 nan 0.000 0.440 54 D N 3.583 124.004 120.400 0.036 0.000 2.217 54 D HA 0.210 4.849 4.640 -0.001 0.000 0.243 54 D C -1.620 174.659 176.300 -0.035 0.000 1.054 54 D CA -1.911 52.107 54.000 0.030 0.000 0.838 54 D CB 1.909 42.832 40.800 0.206 0.000 1.162 54 D HN 0.162 nan 8.370 nan 0.000 0.472 55 P HA -0.126 nan 4.420 nan 0.000 0.217 55 P C 0.958 178.154 177.300 -0.173 0.000 1.148 55 P CA 0.920 63.955 63.100 -0.109 0.000 0.828 55 P CB 0.354 31.991 31.700 -0.104 0.000 0.783 56 R N -2.031 118.264 120.500 -0.342 0.000 2.235 56 R HA 0.076 4.415 4.340 -0.001 0.000 0.213 56 R C 0.249 176.221 176.300 -0.546 0.000 1.059 56 R CA 0.556 56.310 56.100 -0.577 0.000 0.997 56 R CB -0.215 29.459 30.300 -1.042 0.000 0.884 56 R HN 0.228 nan 8.270 nan 0.000 0.462 57 F N 0.410 120.347 119.950 -0.021 0.000 2.576 57 F HA 0.393 4.919 4.527 -0.001 0.000 0.313 57 F C 0.019 175.808 175.800 -0.018 0.000 1.078 57 F CA -1.579 56.410 58.000 -0.019 0.000 0.921 57 F CB 1.256 40.245 39.000 -0.018 0.000 1.232 57 F HN -0.208 nan 8.300 nan 0.000 0.459 58 R N 0.996 121.615 120.500 0.198 0.000 2.474 58 R HA 0.426 4.765 4.340 -0.001 0.000 0.295 58 R C -0.537 175.800 176.300 0.062 0.000 0.980 58 R CA -0.871 55.288 56.100 0.098 0.000 0.934 58 R CB 1.225 31.556 30.300 0.052 0.000 1.101 58 R HN 0.573 nan 8.270 nan 0.000 0.469 59 N N 2.086 120.806 118.700 0.032 0.000 2.442 59 N HA 0.011 4.750 4.740 -0.001 0.000 0.265 59 N C 0.320 175.811 175.510 -0.031 0.000 1.138 59 N CA 0.017 53.064 53.050 -0.005 0.000 0.956 59 N CB 0.889 39.373 38.487 -0.006 0.000 1.067 59 N HN 0.590 nan 8.380 nan 0.000 0.474 60 R N 2.629 123.105 120.500 -0.040 0.000 2.075 60 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 60 R C 1.676 177.948 176.300 -0.046 0.000 1.126 60 R CA 1.179 57.254 56.100 -0.042 0.000 0.963 60 R CB -0.080 30.194 30.300 -0.042 0.000 0.858 60 R HN 0.716 nan 8.270 nan 0.000 0.435 61 E N 1.037 121.212 120.200 -0.042 0.000 2.049 61 E HA -0.256 4.093 4.350 -0.001 0.000 0.198 61 E C 1.918 178.471 176.600 -0.078 0.000 1.007 61 E CA 1.353 57.730 56.400 -0.037 0.000 0.809 61 E CB -0.075 29.613 29.700 -0.022 0.000 0.749 61 E HN 0.108 nan 8.360 nan 0.000 0.450 62 L N 1.325 122.489 121.223 -0.098 0.000 1.990 62 L HA -0.261 4.078 4.340 -0.001 0.000 0.213 62 L C 2.479 179.257 176.870 -0.153 0.000 1.072 62 L CA 2.336 57.083 54.840 -0.154 0.000 0.755 62 L CB -0.990 40.941 42.059 -0.214 0.000 0.889 62 L HN 0.230 nan 8.230 nan 0.000 0.432 63 Q N -0.362 119.367 119.800 -0.119 0.000 2.084 63 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 63 Q C 2.146 178.091 176.000 -0.092 0.000 0.978 63 Q CA 2.129 57.874 55.803 -0.097 0.000 0.844 63 Q CB -0.413 28.286 28.738 -0.065 0.000 0.898 63 Q HN 0.667 nan 8.270 nan 0.000 0.426 64 I N -0.436 120.077 120.570 -0.096 0.000 2.127 64 I HA -0.307 3.863 4.170 -0.001 0.000 0.241 64 I C 1.935 177.932 176.117 -0.200 0.000 1.075 64 I CA 1.066 62.292 61.300 -0.123 0.000 1.334 64 I CB -0.273 37.665 38.000 -0.103 0.000 1.040 64 I HN 0.307 nan 8.210 nan 0.000 0.405 65 M N -0.222 119.248 119.600 -0.217 0.000 2.159 65 M HA -0.227 4.252 4.480 -0.001 0.000 0.263 65 M C 2.233 178.449 176.300 -0.140 0.000 1.063 65 M CA 1.751 56.913 55.300 -0.230 0.000 1.110 65 M CB -1.242 31.255 32.600 -0.172 0.000 1.374 65 M HN 0.324 nan 8.290 nan 0.000 0.411 66 Q N -0.167 119.568 119.800 -0.108 0.000 2.123 66 Q HA -0.153 4.187 4.340 -0.001 0.000 0.199 66 Q C 1.603 177.574 176.000 -0.048 0.000 0.966 66 Q CA 1.106 56.870 55.803 -0.064 0.000 0.845 66 Q CB -0.033 28.663 28.738 -0.070 0.000 0.907 66 Q HN 0.464 nan 8.270 nan 0.000 0.439 67 D N 0.741 121.104 120.400 -0.060 0.000 2.117 67 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 67 D C 1.863 178.141 176.300 -0.036 0.000 0.987 67 D CA 0.951 54.927 54.000 -0.039 0.000 0.829 67 D CB -0.093 40.682 40.800 -0.040 0.000 0.961 67 D HN 0.189 nan 8.370 nan 0.000 0.460 68 L N 0.561 121.736 121.223 -0.079 0.000 2.093 68 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 68 L C 2.455 179.321 176.870 -0.007 0.000 1.085 68 L CA 0.912 55.710 54.840 -0.070 0.000 0.755 68 L CB -0.381 41.564 42.059 -0.191 0.000 0.904 68 L HN -0.027 nan 8.230 nan 0.000 0.435 69 A N -0.216 122.593 122.820 -0.019 0.000 2.024 69 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 69 A C 2.260 179.863 177.584 0.030 0.000 1.164 69 A CA 1.687 53.728 52.037 0.008 0.000 0.643 69 A CB -0.736 18.255 19.000 -0.015 0.000 0.806 69 A HN 0.247 nan 8.150 nan 0.000 0.451 70 V N -0.162 119.770 119.914 0.029 0.000 2.515 70 V HA -0.226 3.894 4.120 -0.001 0.000 0.250 70 V C 2.404 178.542 176.094 0.072 0.000 1.058 70 V CA 1.796 64.121 62.300 0.041 0.000 1.064 70 V CB -0.773 31.068 31.823 0.031 0.000 0.675 70 V HN 0.575 nan 8.190 nan 0.000 0.461 71 L N -1.379 119.897 121.223 0.088 0.000 2.162 71 L HA 0.108 4.447 4.340 -0.001 0.000 0.205 71 L C 1.239 178.215 176.870 0.177 0.000 1.086 71 L CA 0.572 55.483 54.840 0.119 0.000 0.778 71 L CB -0.539 41.590 42.059 0.117 0.000 0.928 71 L HN 0.389 nan 8.230 nan 0.000 0.446 72 H N 1.000 120.100 119.070 0.051 0.000 2.631 72 H HA -0.255 4.300 4.556 -0.001 0.000 0.322 72 H C 0.172 175.534 175.328 0.057 0.000 1.035 72 H CA -0.031 56.044 56.048 0.046 0.000 1.070 72 H CB -1.666 28.111 29.762 0.026 0.000 1.622 72 H HN 0.270 nan 8.280 nan 0.000 0.373 73 H N 4.686 123.730 119.070 -0.044 0.000 2.582 73 H HA 0.103 4.659 4.556 -0.001 0.000 0.345 73 H C -1.409 173.802 175.328 -0.196 0.000 1.104 73 H CA -1.194 54.791 56.048 -0.104 0.000 1.390 73 H CB 1.347 31.087 29.762 -0.038 0.000 1.461 73 H HN 0.379 nan 8.280 nan 0.000 0.551 74 P HA -0.075 nan 4.420 nan 0.000 0.222 74 P C -0.071 177.159 177.300 -0.116 0.000 1.147 74 P CA 1.131 64.038 63.100 -0.323 0.000 0.790 74 P CB 0.362 31.837 31.700 -0.374 0.000 0.780 75 N N -0.795 117.966 118.700 0.102 0.000 2.234 75 N HA 0.253 4.992 4.740 -0.001 0.000 0.227 75 N C -0.024 175.570 175.510 0.141 0.000 1.151 75 N CA -0.100 53.031 53.050 0.135 0.000 0.865 75 N CB 0.346 38.908 38.487 0.126 0.000 1.066 75 N HN 0.145 nan 8.380 nan 0.000 0.515 76 I N 1.030 121.701 120.570 0.168 0.000 2.533 76 I HA 0.258 4.427 4.170 -0.001 0.000 0.290 76 I C 0.079 176.282 176.117 0.144 0.000 1.056 76 I CA -1.474 59.922 61.300 0.159 0.000 1.057 76 I CB 2.009 40.091 38.000 0.137 0.000 1.240 76 I HN -0.179 nan 8.210 nan 0.000 0.423 77 V N 2.637 122.649 119.914 0.164 0.000 2.872 77 V HA 0.224 4.343 4.120 -0.001 0.000 0.307 77 V C -0.186 175.982 176.094 0.122 0.000 1.072 77 V CA -0.250 62.135 62.300 0.142 0.000 1.148 77 V CB 0.956 32.872 31.823 0.155 0.000 0.954 77 V HN 0.867 nan 8.190 nan 0.000 0.490 78 Q N 2.868 122.745 119.800 0.128 0.000 2.293 78 Q HA 0.564 4.903 4.340 -0.001 0.000 0.261 78 Q C -0.828 175.200 176.000 0.047 0.000 0.960 78 Q CA -0.760 55.102 55.803 0.098 0.000 0.882 78 Q CB 1.589 30.398 28.738 0.118 0.000 1.275 78 Q HN 0.963 nan 8.270 nan 0.000 0.445 79 L N 3.729 124.960 121.223 0.013 0.000 2.455 79 L HA 0.083 4.423 4.340 -0.001 0.000 0.272 79 L C 0.315 177.210 176.870 0.040 0.000 1.174 79 L CA 0.921 55.771 54.840 0.018 0.000 0.869 79 L CB 0.745 42.807 42.059 0.006 0.000 1.130 79 L HN 0.798 nan 8.230 nan 0.000 0.474 80 Q N 2.546 122.386 119.800 0.067 0.000 2.388 80 Q HA 0.285 4.624 4.340 -0.001 0.000 0.204 80 Q C 0.248 176.358 176.000 0.184 0.000 0.946 80 Q CA 0.987 56.865 55.803 0.125 0.000 0.880 80 Q CB 0.276 29.112 28.738 0.164 0.000 0.997 80 Q HN 0.835 nan 8.270 nan 0.000 0.552 81 S N -0.900 114.912 115.700 0.185 0.000 2.636 81 S HA 0.589 5.058 4.470 -0.001 0.000 0.266 81 S C -1.629 173.084 174.600 0.188 0.000 1.147 81 S CA -0.894 57.430 58.200 0.206 0.000 0.815 81 S CB 0.809 64.170 63.200 0.268 0.000 1.119 81 S HN 0.220 nan 8.310 nan 0.000 0.470 82 Y N -0.122 120.208 120.300 0.050 0.000 2.545 82 Y HA 0.936 5.486 4.550 -0.001 0.000 0.348 82 Y C -0.962 174.906 175.900 -0.053 0.000 1.002 82 Y CA -1.659 56.359 58.100 -0.135 0.000 1.039 82 Y CB 1.045 39.380 38.460 -0.209 0.000 1.271 82 Y HN 1.105 nan 8.280 nan 0.000 0.467 83 F N -0.705 119.084 119.950 -0.269 0.000 2.741 83 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 83 F C -2.478 173.098 175.800 -0.375 0.000 1.149 83 F CA -2.104 55.713 58.000 -0.304 0.000 0.930 83 F CB 0.986 39.928 39.000 -0.097 0.000 1.312 83 F HN 0.469 nan 8.300 nan 0.000 0.450 84 Y N 0.104 120.617 120.300 0.356 0.000 2.509 84 Y HA 0.789 5.339 4.550 -0.002 0.000 0.341 84 Y C 0.205 176.287 175.900 0.303 0.000 1.038 84 Y CA -0.573 57.669 58.100 0.237 0.000 1.089 84 Y CB 2.386 40.949 38.460 0.172 0.000 1.241 84 Y HN 0.882 nan 8.280 nan 0.000 0.468 85 T N -0.783 114.005 114.554 0.390 0.000 2.868 85 T HA 0.672 5.021 4.350 -0.001 0.000 0.306 85 T C -1.048 173.818 174.700 0.276 0.000 1.224 85 T CA -1.035 61.248 62.100 0.305 0.000 1.012 85 T CB 0.902 69.942 68.868 0.286 0.000 1.221 85 T HN 0.539 nan 8.240 nan 0.000 0.499 86 L N 0.891 122.240 121.223 0.209 0.000 2.468 86 L HA 0.689 5.028 4.340 -0.001 0.000 0.254 86 L C 1.408 178.417 176.870 0.233 0.000 1.171 86 L CA -0.880 54.080 54.840 0.200 0.000 0.809 86 L CB 0.385 42.521 42.059 0.129 0.000 1.155 86 L HN 1.021 nan 8.230 nan 0.000 0.473 87 G N -0.596 108.354 108.800 0.250 0.000 2.547 87 G HA2 0.275 4.234 3.960 -0.001 0.000 0.291 87 G HA3 0.275 4.234 3.960 -0.001 0.000 0.291 87 G C 0.203 175.170 174.900 0.112 0.000 1.211 87 G CA -0.273 44.973 45.100 0.243 0.000 0.950 87 G HN 0.654 nan 8.290 nan 0.000 0.504 88 E N 0.426 120.667 120.200 0.068 0.000 2.094 88 E HA 0.010 4.360 4.350 -0.001 0.000 0.193 88 E C 3.032 179.659 176.600 0.045 0.000 0.950 88 E CA 0.820 57.243 56.400 0.038 0.000 0.842 88 E CB -0.397 29.306 29.700 0.005 0.000 0.816 88 E HN 0.464 nan 8.360 nan 0.000 0.465 89 R N 1.436 121.967 120.500 0.052 0.000 2.237 89 R HA -0.062 4.278 4.340 -0.001 0.000 0.219 89 R C 0.513 176.847 176.300 0.057 0.000 1.080 89 R CA 1.604 57.734 56.100 0.050 0.000 0.995 89 R CB -0.519 29.812 30.300 0.051 0.000 0.875 89 R HN 0.040 nan 8.270 nan 0.000 0.462 90 D N -1.932 118.514 120.400 0.078 0.000 2.452 90 D HA 0.185 4.824 4.640 -0.001 0.000 0.226 90 D C -0.067 176.283 176.300 0.084 0.000 1.366 90 D CA -0.449 53.593 54.000 0.070 0.000 0.986 90 D CB 1.407 42.245 40.800 0.064 0.000 1.420 90 D HN -0.043 nan 8.370 nan 0.000 0.583 91 R N 1.525 122.065 120.500 0.066 0.000 2.285 91 R HA -0.031 4.308 4.340 -0.001 0.000 0.213 91 R C 2.353 178.689 176.300 0.060 0.000 1.068 91 R CA 1.810 57.951 56.100 0.069 0.000 1.004 91 R CB -0.916 29.415 30.300 0.052 0.000 0.873 91 R HN 0.606 nan 8.270 nan 0.000 0.467 92 R N 1.304 121.832 120.500 0.046 0.000 2.075 92 R HA -0.040 4.299 4.340 -0.001 0.000 0.232 92 R C 1.031 177.345 176.300 0.023 0.000 1.126 92 R CA 1.566 57.682 56.100 0.027 0.000 0.963 92 R CB -0.963 29.346 30.300 0.016 0.000 0.858 92 R HN 0.397 nan 8.270 nan 0.000 0.435 93 D N 0.183 120.602 120.400 0.032 0.000 2.458 93 D HA 0.209 4.849 4.640 -0.001 0.000 0.243 93 D C -0.143 176.169 176.300 0.020 0.000 1.146 93 D CA 0.298 54.291 54.000 -0.013 0.000 0.877 93 D CB 0.758 41.548 40.800 -0.016 0.000 1.176 93 D HN 0.393 nan 8.370 nan 0.000 0.461 94 I N 1.975 122.515 120.570 -0.049 0.000 2.498 94 I HA 0.241 4.411 4.170 -0.001 0.000 0.301 94 I C -0.505 175.572 176.117 -0.067 0.000 0.984 94 I CA -0.804 60.521 61.300 0.041 0.000 1.204 94 I CB 0.953 38.979 38.000 0.042 0.000 1.362 94 I HN 0.195 nan 8.210 nan 0.000 0.471 95 Y N 4.768 125.150 120.300 0.136 0.000 2.376 95 Y HA 0.409 4.958 4.550 -0.001 0.000 0.340 95 Y C -0.305 175.656 175.900 0.102 0.000 0.965 95 Y CA -0.778 57.381 58.100 0.097 0.000 1.078 95 Y CB 1.976 40.467 38.460 0.050 0.000 1.193 95 Y HN 0.351 nan 8.280 nan 0.000 0.452 96 L N 5.106 126.434 121.223 0.176 0.000 2.349 96 L HA 0.401 4.741 4.340 -0.001 0.000 0.275 96 L C -0.772 175.980 176.870 -0.197 0.000 1.115 96 L CA -0.001 54.803 54.840 -0.060 0.000 0.820 96 L CB 0.362 42.401 42.059 -0.033 0.000 1.135 96 L HN 0.587 nan 8.230 nan 0.000 0.445 97 N N 4.654 123.047 118.700 -0.512 0.000 2.442 97 N HA 0.361 5.100 4.740 -0.001 0.000 0.274 97 N C -1.449 173.685 175.510 -0.626 0.000 1.002 97 N CA -0.483 52.160 53.050 -0.679 0.000 0.910 97 N CB 2.155 39.848 38.487 -1.324 0.000 1.244 97 N HN 0.361 nan 8.380 nan 0.000 0.492 98 V N 1.908 121.616 119.914 -0.343 0.000 2.427 98 V HA 0.399 4.518 4.120 -0.001 0.000 0.286 98 V C 0.271 176.250 176.094 -0.192 0.000 1.034 98 V CA -0.759 61.420 62.300 -0.202 0.000 0.893 98 V CB 1.771 33.522 31.823 -0.119 0.000 0.982 98 V HN 0.296 nan 8.190 nan 0.000 0.452 99 V N 5.986 125.810 119.914 -0.150 0.000 2.378 99 V HA 0.542 4.662 4.120 -0.001 0.000 0.288 99 V C -0.140 175.892 176.094 -0.103 0.000 1.016 99 V CA -0.330 61.848 62.300 -0.203 0.000 0.840 99 V CB 1.337 32.915 31.823 -0.410 0.000 0.994 99 V HN 0.842 nan 8.190 nan 0.000 0.431 100 M N 3.266 122.825 119.600 -0.068 0.000 2.598 100 M HA 0.435 4.914 4.480 -0.001 0.000 0.317 100 M C 0.127 176.460 176.300 0.055 0.000 1.179 100 M CA -0.425 54.884 55.300 0.014 0.000 0.936 100 M CB 1.854 34.488 32.600 0.056 0.000 1.713 100 M HN 0.800 nan 8.290 nan 0.000 0.460 101 E N 1.821 122.075 120.200 0.090 0.000 2.413 101 E HA 0.102 4.452 4.350 -0.001 0.000 0.263 101 E C -1.655 175.055 176.600 0.184 0.000 1.015 101 E CA 0.011 56.486 56.400 0.126 0.000 0.916 101 E CB 0.648 30.417 29.700 0.115 0.000 0.947 101 E HN 0.624 nan 8.360 nan 0.000 0.440 102 Y N 2.412 122.728 120.300 0.027 0.000 2.597 102 Y HA 0.565 5.114 4.550 -0.001 0.000 0.340 102 Y C -1.944 173.970 175.900 0.022 0.000 1.097 102 Y CA -0.959 57.154 58.100 0.021 0.000 1.037 102 Y CB 1.929 40.394 38.460 0.007 0.000 1.305 102 Y HN 0.504 nan 8.280 nan 0.000 0.463 103 V N 5.869 125.140 119.914 -1.072 0.000 2.971 103 V HA 0.456 4.575 4.120 -0.001 0.000 0.309 103 V C -2.207 173.199 176.094 -1.147 0.000 1.130 103 V CA -2.154 59.664 62.300 -0.803 0.000 0.964 103 V CB 2.745 34.365 31.823 -0.339 0.000 1.029 103 V HN 0.777 nan 8.190 nan 0.000 0.427 104 P HA 0.067 nan 4.420 nan 0.000 0.225 104 P C 0.018 177.248 177.300 -0.118 0.000 1.156 104 P CA 0.527 63.514 63.100 -0.187 0.000 0.787 104 P CB 0.196 31.923 31.700 0.045 0.000 0.802 105 D N 0.525 120.840 120.400 -0.142 0.000 2.277 105 D HA 0.207 4.846 4.640 -0.001 0.000 0.249 105 D C 0.162 176.399 176.300 -0.106 0.000 1.134 105 D CA 0.051 54.002 54.000 -0.081 0.000 0.863 105 D CB 0.684 41.453 40.800 -0.051 0.000 1.143 105 D HN 0.037 nan 8.370 nan 0.000 0.458 106 T N 0.627 115.144 114.554 -0.063 0.000 2.944 106 T HA 0.211 4.560 4.350 -0.001 0.000 0.284 106 T C 1.221 175.866 174.700 -0.091 0.000 1.010 106 T CA -0.877 61.176 62.100 -0.078 0.000 1.025 106 T CB 1.221 70.073 68.868 -0.028 0.000 1.079 106 T HN 0.189 nan 8.240 nan 0.000 0.516 107 L N 0.584 121.720 121.223 -0.144 0.000 2.079 107 L HA -0.030 4.309 4.340 -0.001 0.000 0.210 107 L C 2.427 179.274 176.870 -0.039 0.000 1.081 107 L CA 2.156 56.905 54.840 -0.150 0.000 0.752 107 L CB -1.264 40.669 42.059 -0.209 0.000 0.896 107 L HN 1.004 nan 8.230 nan 0.000 0.433 108 H N -0.524 118.441 119.070 -0.175 0.000 2.293 108 H HA -0.186 4.370 4.556 -0.001 0.000 0.300 108 H C 2.533 177.810 175.328 -0.085 0.000 1.082 108 H CA 2.304 58.231 56.048 -0.201 0.000 1.308 108 H CB -0.056 29.375 29.762 -0.553 0.000 1.375 108 H HN 0.265 nan 8.280 nan 0.000 0.495 109 R N -0.419 120.042 120.500 -0.065 0.000 2.083 109 R HA -0.174 4.166 4.340 -0.001 0.000 0.237 109 R C 2.721 179.000 176.300 -0.034 0.000 1.137 109 R CA 1.567 57.631 56.100 -0.061 0.000 0.951 109 R CB -1.028 29.280 30.300 0.014 0.000 0.851 109 R HN 0.524 nan 8.270 nan 0.000 0.434 110 C N -0.110 119.200 119.300 0.018 0.000 2.393 110 C HA -0.191 4.268 4.460 -0.001 0.000 0.276 110 C C 2.877 178.004 174.990 0.228 0.000 1.215 110 C CA 1.190 60.276 59.018 0.115 0.000 1.743 110 C CB -1.136 26.706 27.740 0.171 0.000 2.044 110 C HN 0.770 nan 8.230 nan 0.000 0.464 111 C N 0.209 119.630 119.300 0.202 0.000 2.446 111 C HA -0.035 4.424 4.460 -0.001 0.000 0.277 111 C C 2.824 177.997 174.990 0.304 0.000 1.275 111 C CA 1.312 60.513 59.018 0.305 0.000 1.727 111 C CB -1.566 26.317 27.740 0.237 0.000 2.010 111 C HN 0.745 nan 8.230 nan 0.000 0.486 112 R N 1.399 121.938 120.500 0.066 0.000 2.120 112 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 112 R C 1.736 178.072 176.300 0.059 0.000 1.123 112 R CA 1.721 57.833 56.100 0.020 0.000 0.975 112 R CB -0.354 29.818 30.300 -0.213 0.000 0.866 112 R HN 0.480 nan 8.270 nan 0.000 0.446 113 N N -0.124 118.577 118.700 0.002 0.000 2.223 113 N HA -0.165 4.575 4.740 -0.001 0.000 0.185 113 N C 1.325 176.743 175.510 -0.152 0.000 1.016 113 N CA 1.337 54.328 53.050 -0.098 0.000 0.863 113 N CB -0.342 38.034 38.487 -0.186 0.000 0.983 113 N HN 0.346 nan 8.380 nan 0.000 0.429 114 Y N -0.347 119.923 120.300 -0.050 0.000 2.130 114 Y HA -0.105 4.444 4.550 -0.001 0.000 0.287 114 Y C 1.994 177.804 175.900 -0.150 0.000 1.124 114 Y CA 1.066 59.080 58.100 -0.143 0.000 1.118 114 Y CB -0.789 37.505 38.460 -0.277 0.000 0.994 114 Y HN 0.027 nan 8.280 nan 0.000 0.497 115 Y N -0.258 120.140 120.300 0.163 0.000 2.333 115 Y HA -0.186 4.363 4.550 -0.001 0.000 0.290 115 Y C 2.501 178.430 175.900 0.050 0.000 1.144 115 Y CA 1.157 59.309 58.100 0.087 0.000 1.228 115 Y CB -0.421 38.069 38.460 0.050 0.000 0.985 115 Y HN 0.000 nan 8.280 nan 0.000 0.542 116 R N 0.387 120.978 120.500 0.152 0.000 2.189 116 R HA -0.036 4.303 4.340 -0.001 0.000 0.223 116 R C 1.175 177.507 176.300 0.053 0.000 1.092 116 R CA 0.842 56.992 56.100 0.082 0.000 0.989 116 R CB 0.035 30.360 30.300 0.041 0.000 0.876 116 R HN 0.245 nan 8.270 nan 0.000 0.457 117 R N 0.040 120.563 120.500 0.038 0.000 2.515 117 R HA 0.083 4.423 4.340 -0.001 0.000 0.294 117 R C -0.297 176.025 176.300 0.035 0.000 1.021 117 R CA -0.114 55.998 56.100 0.020 0.000 1.081 117 R CB 0.630 30.923 30.300 -0.011 0.000 1.263 117 R HN 0.051 nan 8.270 nan 0.000 0.557 118 Q N -0.874 118.965 119.800 0.064 0.000 2.481 118 Q HA -0.153 4.187 4.340 -0.001 0.000 0.272 118 Q C -0.434 175.596 176.000 0.050 0.000 1.157 118 Q CA 1.210 57.059 55.803 0.077 0.000 0.935 118 Q CB -1.874 26.900 28.738 0.061 0.000 1.338 118 Q HN 0.428 nan 8.270 nan 0.000 0.494 119 V N -5.441 114.476 119.914 0.006 0.000 3.158 119 V HA 1.022 5.142 4.120 -0.001 0.000 0.311 119 V C -0.269 175.666 176.094 -0.266 0.000 1.181 119 V CA -0.894 61.380 62.300 -0.044 0.000 1.054 119 V CB 2.448 34.278 31.823 0.012 0.000 1.085 119 V HN 0.251 nan 8.190 nan 0.000 0.446 120 A N 1.320 123.966 122.820 -0.290 0.000 2.337 120 A HA 0.977 5.297 4.320 -0.001 0.000 0.331 120 A C -2.727 174.512 177.584 -0.576 0.000 1.137 120 A CA -2.090 49.604 52.037 -0.571 0.000 0.807 120 A CB 1.037 19.975 19.000 -0.103 0.000 1.250 120 A HN 0.814 nan 8.150 nan 0.000 0.468 121 P HA 0.213 nan 4.420 nan 0.000 0.267 121 P C -2.648 174.299 177.300 -0.588 0.000 1.200 121 P CA -0.884 61.447 63.100 -1.281 0.000 0.772 121 P CB -0.603 30.591 31.700 -0.843 0.000 0.855 122 P HA 0.016 nan 4.420 nan 0.000 0.264 122 P C -1.784 175.397 177.300 -0.198 0.000 1.183 122 P CA -0.684 62.262 63.100 -0.257 0.000 0.763 122 P CB -0.720 30.860 31.700 -0.200 0.000 0.807 123 P HA -0.192 nan 4.420 nan 0.000 0.217 123 P C 1.340 178.576 177.300 -0.106 0.000 1.151 123 P CA 1.058 64.111 63.100 -0.079 0.000 0.849 123 P CB -0.140 31.510 31.700 -0.083 0.000 0.787 124 I N -1.951 118.529 120.570 -0.150 0.000 2.617 124 I HA -0.103 4.067 4.170 -0.001 0.000 0.256 124 I C 1.845 177.825 176.117 -0.227 0.000 1.167 124 I CA 0.856 62.052 61.300 -0.173 0.000 1.469 124 I CB -0.650 37.256 38.000 -0.157 0.000 1.098 124 I HN -0.190 nan 8.210 nan 0.000 0.436 125 L N 0.416 121.461 121.223 -0.296 0.000 2.023 125 L HA -0.101 4.238 4.340 -0.001 0.000 0.205 125 L C 2.344 178.922 176.870 -0.488 0.000 1.073 125 L CA 1.855 56.371 54.840 -0.539 0.000 0.745 125 L CB -0.583 41.147 42.059 -0.548 0.000 0.900 125 L HN 0.192 nan 8.230 nan 0.000 0.435 126 I N -0.407 120.042 120.570 -0.201 0.000 2.185 126 I HA -0.400 3.769 4.170 -0.001 0.000 0.246 126 I C 2.555 178.739 176.117 0.113 0.000 1.088 126 I CA 1.843 63.168 61.300 0.042 0.000 1.347 126 I CB -0.443 37.634 38.000 0.128 0.000 1.041 126 I HN 0.334 nan 8.210 nan 0.000 0.415 127 K N 0.527 120.952 120.400 0.042 0.000 2.062 127 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 127 K C 2.150 178.836 176.600 0.143 0.000 1.051 127 K CA 1.051 57.376 56.287 0.064 0.000 0.941 127 K CB 0.025 32.381 32.500 -0.241 0.000 0.719 127 K HN 0.124 nan 8.250 nan 0.000 0.440 128 V N 0.705 120.601 119.914 -0.030 0.000 2.453 128 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 128 V C 1.816 177.988 176.094 0.131 0.000 1.048 128 V CA 1.365 63.643 62.300 -0.037 0.000 1.049 128 V CB -0.460 31.262 31.823 -0.168 0.000 0.672 128 V HN 0.260 nan 8.190 nan 0.000 0.457 129 F N -0.368 119.589 119.950 0.011 0.000 2.102 129 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 129 F C 2.144 177.937 175.800 -0.012 0.000 1.105 129 F CA 1.756 59.752 58.000 -0.007 0.000 1.239 129 F CB -1.255 37.742 39.000 -0.006 0.000 0.991 129 F HN 0.197 nan 8.300 nan 0.000 0.474 130 L N -0.711 120.649 121.223 0.229 0.000 2.017 130 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 130 L C 2.332 179.240 176.870 0.063 0.000 1.073 130 L CA 1.509 56.401 54.840 0.087 0.000 0.745 130 L CB -1.192 40.842 42.059 -0.043 0.000 0.894 130 L HN 0.076 nan 8.230 nan 0.000 0.432 131 F N 0.150 120.048 119.950 -0.088 0.000 2.120 131 F HA -0.315 4.211 4.527 -0.001 0.000 0.300 131 F C 2.467 178.064 175.800 -0.338 0.000 1.095 131 F CA 2.171 59.847 58.000 -0.540 0.000 1.249 131 F CB -0.177 38.415 39.000 -0.679 0.000 0.995 131 F HN 0.254 nan 8.300 nan 0.000 0.480 132 Q N -0.666 119.101 119.800 -0.055 0.000 2.083 132 Q HA -0.151 4.188 4.340 -0.001 0.000 0.198 132 Q C 2.146 178.054 176.000 -0.154 0.000 0.969 132 Q CA 1.238 56.980 55.803 -0.100 0.000 0.838 132 Q CB -0.384 28.354 28.738 -0.000 0.000 0.900 132 Q HN 0.398 nan 8.270 nan 0.000 0.436 133 L N 1.049 122.192 121.223 -0.133 0.000 2.012 133 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 133 L C 1.965 178.702 176.870 -0.221 0.000 1.073 133 L CA 1.668 56.409 54.840 -0.165 0.000 0.748 133 L CB -0.443 41.534 42.059 -0.137 0.000 0.891 133 L HN 0.232 nan 8.230 nan 0.000 0.431 134 I N -1.072 119.343 120.570 -0.257 0.000 2.264 134 I HA -0.317 3.852 4.170 -0.001 0.000 0.248 134 I C 2.631 178.511 176.117 -0.395 0.000 1.111 134 I CA 1.037 62.150 61.300 -0.312 0.000 1.382 134 I CB -0.363 37.441 38.000 -0.326 0.000 1.060 134 I HN 0.292 nan 8.210 nan 0.000 0.418 135 R N 0.632 120.881 120.500 -0.418 0.000 2.081 135 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 135 R C 2.656 178.793 176.300 -0.272 0.000 1.131 135 R CA 1.911 57.820 56.100 -0.320 0.000 0.960 135 R CB -0.398 29.752 30.300 -0.249 0.000 0.856 135 R HN 0.486 nan 8.270 nan 0.000 0.436 136 S N 1.531 117.080 115.700 -0.251 0.000 2.359 136 S HA -0.171 4.298 4.470 -0.001 0.000 0.224 136 S C 2.158 176.548 174.600 -0.350 0.000 1.035 136 S CA 1.577 59.596 58.200 -0.301 0.000 1.018 136 S CB -0.722 62.377 63.200 -0.169 0.000 0.876 136 S HN 0.534 nan 8.310 nan 0.000 0.448 137 I N -0.009 120.332 120.570 -0.382 0.000 2.617 137 I HA 0.263 4.432 4.170 -0.001 0.000 0.256 137 I C 2.428 178.140 176.117 -0.674 0.000 1.167 137 I CA 0.912 61.856 61.300 -0.594 0.000 1.469 137 I CB -1.220 36.409 38.000 -0.617 0.000 1.098 137 I HN 0.316 nan 8.210 nan 0.000 0.436 138 G N 0.947 109.431 108.800 -0.526 0.000 2.476 138 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.218 138 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.218 138 G C 1.811 176.569 174.900 -0.237 0.000 1.164 138 G CA 1.139 45.883 45.100 -0.594 0.000 0.768 138 G HN 0.587 nan 8.290 nan 0.000 0.560 139 C N 0.239 119.424 119.300 -0.191 0.000 2.453 139 C HA 0.167 4.626 4.460 -0.001 0.000 0.277 139 C C 2.937 177.902 174.990 -0.041 0.000 1.262 139 C CA 0.765 59.744 59.018 -0.066 0.000 1.718 139 C CB -1.170 26.388 27.740 -0.302 0.000 2.031 139 C HN 0.412 nan 8.230 nan 0.000 0.480 140 L N -0.199 120.958 121.223 -0.111 0.000 2.081 140 L HA -0.192 4.148 4.340 -0.001 0.000 0.212 140 L C 2.240 179.223 176.870 0.189 0.000 1.080 140 L CA 2.035 56.897 54.840 0.036 0.000 0.754 140 L CB -0.994 41.098 42.059 0.055 0.000 0.893 140 L HN 0.582 nan 8.230 nan 0.000 0.433 141 H N -1.023 118.067 119.070 0.033 0.000 2.539 141 H HA 0.161 4.716 4.556 -0.001 0.000 0.267 141 H C 0.654 176.029 175.328 0.079 0.000 0.982 141 H CA -0.867 55.212 56.048 0.053 0.000 1.146 141 H CB 0.225 30.009 29.762 0.036 0.000 1.382 141 H HN 0.212 nan 8.280 nan 0.000 0.577 142 L N 1.952 123.297 121.223 0.203 0.000 2.514 142 L HA -0.057 4.283 4.340 -0.001 0.000 0.280 142 L C -1.154 175.792 176.870 0.127 0.000 1.223 142 L CA -1.240 53.704 54.840 0.174 0.000 0.864 142 L CB 0.653 42.804 42.059 0.155 0.000 1.118 142 L HN 0.019 nan 8.230 nan 0.000 0.494 143 P HA -0.164 nan 4.420 nan 0.000 0.216 143 P C 1.407 178.745 177.300 0.063 0.000 1.153 143 P CA 1.284 64.428 63.100 0.074 0.000 0.858 143 P CB 0.176 31.914 31.700 0.062 0.000 0.789 144 S N -1.160 114.578 115.700 0.064 0.000 2.400 144 S HA -0.102 4.368 4.470 -0.001 0.000 0.232 144 S C 1.905 176.537 174.600 0.053 0.000 1.025 144 S CA 1.454 59.687 58.200 0.054 0.000 0.993 144 S CB -1.094 62.141 63.200 0.057 0.000 0.808 144 S HN 0.019 nan 8.310 nan 0.000 0.478 145 V N 0.985 120.939 119.914 0.067 0.000 2.806 145 V HA 0.209 4.328 4.120 -0.001 0.000 0.239 145 V C 0.836 176.970 176.094 0.067 0.000 1.113 145 V CA 0.625 62.961 62.300 0.061 0.000 1.137 145 V CB -1.118 30.745 31.823 0.066 0.000 0.865 145 V HN 0.520 nan 8.190 nan 0.000 0.482 146 N N 0.624 119.379 118.700 0.091 0.000 2.714 146 N HA -0.174 4.565 4.740 -0.001 0.000 0.252 146 N C -0.634 174.934 175.510 0.097 0.000 1.014 146 N CA 0.566 53.670 53.050 0.090 0.000 0.735 146 N CB -1.093 37.427 38.487 0.056 0.000 0.924 146 N HN 0.273 nan 8.380 nan 0.000 0.540 147 V N 0.766 120.768 119.914 0.146 0.000 2.407 147 V HA 0.325 4.444 4.120 -0.001 0.000 0.278 147 V C 0.757 176.999 176.094 0.246 0.000 1.037 147 V CA -0.886 61.516 62.300 0.170 0.000 0.900 147 V CB 1.420 33.352 31.823 0.183 0.000 0.983 147 V HN 0.479 nan 8.190 nan 0.000 0.459 148 C N 5.375 124.783 119.300 0.180 0.000 2.273 148 C HA 0.358 4.817 4.460 -0.001 0.000 0.328 148 C C 1.765 176.870 174.990 0.193 0.000 1.275 148 C CA -0.454 58.681 59.018 0.195 0.000 1.704 148 C CB -0.326 27.487 27.740 0.122 0.000 2.326 148 C HN 1.050 nan 8.230 nan 0.000 0.517 149 H N 4.121 123.256 119.070 0.108 0.000 2.326 149 H HA -0.020 4.535 4.556 -0.001 0.000 0.301 149 H C 1.374 176.667 175.328 -0.058 0.000 1.081 149 H CA 2.255 58.272 56.048 -0.052 0.000 1.334 149 H CB 0.170 29.814 29.762 -0.196 0.000 1.385 149 H HN 0.883 nan 8.280 nan 0.000 0.504 150 R N -0.554 120.045 120.500 0.164 0.000 3.922 150 R HA -0.188 4.151 4.340 -0.001 0.000 0.447 150 R C -0.475 175.875 176.300 0.082 0.000 1.035 150 R CA 1.160 57.307 56.100 0.079 0.000 1.289 150 R CB -1.803 28.509 30.300 0.020 0.000 1.906 150 R HN 0.383 nan 8.270 nan 0.000 0.540 151 D N 0.221 120.758 120.400 0.227 0.000 3.279 151 D HA 0.246 4.885 4.640 -0.001 0.000 0.336 151 D C -0.387 175.938 176.300 0.042 0.000 1.512 151 D CA -0.288 53.785 54.000 0.123 0.000 0.754 151 D CB 0.294 41.123 40.800 0.050 0.000 1.278 151 D HN 0.181 nan 8.370 nan 0.000 0.553 152 I N 2.330 122.832 120.570 -0.113 0.000 2.581 152 I HA 0.101 4.270 4.170 -0.001 0.000 0.285 152 I C 0.520 176.415 176.117 -0.370 0.000 1.129 152 I CA 0.631 61.688 61.300 -0.406 0.000 1.397 152 I CB 0.143 37.931 38.000 -0.352 0.000 1.399 152 I HN 0.113 nan 8.210 nan 0.000 0.537 153 K N 5.791 125.926 120.400 -0.442 0.000 2.579 153 K HA 0.491 4.811 4.320 -0.001 0.000 0.284 153 K C -2.833 173.552 176.600 -0.358 0.000 0.990 153 K CA -1.482 54.406 56.287 -0.665 0.000 0.880 153 K CB 1.383 33.359 32.500 -0.872 0.000 1.488 153 K HN -0.105 nan 8.250 nan 0.000 0.425 154 P HA -0.131 nan 4.420 nan 0.000 0.218 154 P C 0.393 177.604 177.300 -0.148 0.000 1.148 154 P CA 1.351 64.366 63.100 -0.142 0.000 0.822 154 P CB -0.075 31.611 31.700 -0.022 0.000 0.784 155 H N -1.710 117.279 119.070 -0.135 0.000 2.491 155 H HA 0.003 4.558 4.556 -0.001 0.000 0.290 155 H C 0.934 176.207 175.328 -0.092 0.000 1.050 155 H CA 1.018 57.001 56.048 -0.109 0.000 1.309 155 H CB -0.560 29.108 29.762 -0.158 0.000 1.392 155 H HN 0.103 nan 8.280 nan 0.000 0.554 156 N N 0.299 118.981 118.700 -0.030 0.000 2.251 156 N HA 0.088 4.827 4.740 -0.001 0.000 0.217 156 N C -0.912 174.526 175.510 -0.120 0.000 1.124 156 N CA 0.126 53.139 53.050 -0.061 0.000 0.843 156 N CB 1.207 39.640 38.487 -0.089 0.000 1.024 156 N HN 0.005 nan 8.380 nan 0.000 0.501 157 V N 1.702 121.535 119.914 -0.135 0.000 2.444 157 V HA 0.419 4.538 4.120 -0.001 0.000 0.294 157 V C 0.041 176.035 176.094 -0.166 0.000 1.022 157 V CA -0.800 61.396 62.300 -0.172 0.000 0.850 157 V CB 2.177 33.868 31.823 -0.220 0.000 0.992 157 V HN -0.009 nan 8.190 nan 0.000 0.426 158 L N 5.707 126.837 121.223 -0.156 0.000 2.325 158 L HA 0.833 5.172 4.340 -0.001 0.000 0.279 158 L C -0.258 176.478 176.870 -0.222 0.000 1.054 158 L CA -0.778 53.959 54.840 -0.171 0.000 0.804 158 L CB 1.769 43.739 42.059 -0.148 0.000 1.200 158 L HN 0.609 nan 8.230 nan 0.000 0.436 159 V N -0.788 118.992 119.914 -0.223 0.000 2.925 159 V HA 0.542 4.661 4.120 -0.001 0.000 0.311 159 V C -0.876 175.172 176.094 -0.076 0.000 1.104 159 V CA -0.757 61.403 62.300 -0.233 0.000 0.954 159 V CB 2.068 33.592 31.823 -0.499 0.000 1.022 159 V HN 0.779 nan 8.190 nan 0.000 0.427 160 N N 2.062 120.772 118.700 0.015 0.000 2.546 160 N HA 0.254 4.993 4.740 -0.001 0.000 0.238 160 N C 0.654 176.262 175.510 0.163 0.000 0.984 160 N CA 0.026 53.111 53.050 0.058 0.000 0.935 160 N CB 1.876 40.382 38.487 0.031 0.000 1.122 160 N HN 1.057 nan 8.380 nan 0.000 0.510 161 E N 3.202 123.507 120.200 0.175 0.000 2.085 161 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 161 E C 1.358 178.023 176.600 0.108 0.000 0.994 161 E CA 1.540 58.072 56.400 0.221 0.000 0.801 161 E CB 0.184 29.987 29.700 0.172 0.000 0.743 161 E HN 0.695 nan 8.360 nan 0.000 0.453 162 A N 0.901 123.760 122.820 0.065 0.000 1.898 162 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 162 A C 1.640 179.234 177.584 0.017 0.000 1.181 162 A CA 1.744 53.798 52.037 0.029 0.000 0.620 162 A CB -0.273 18.738 19.000 0.018 0.000 0.819 162 A HN 0.252 nan 8.150 nan 0.000 0.442 163 D N -1.332 119.086 120.400 0.030 0.000 2.323 163 D HA 0.239 4.878 4.640 -0.001 0.000 0.209 163 D C 1.428 177.740 176.300 0.020 0.000 0.973 163 D CA 1.156 55.167 54.000 0.017 0.000 0.874 163 D CB -0.158 40.653 40.800 0.018 0.000 0.930 163 D HN 0.604 nan 8.370 nan 0.000 0.521 164 G N 0.939 109.774 108.800 0.058 0.000 2.143 164 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.248 164 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.248 164 G C 0.589 175.608 174.900 0.198 0.000 0.991 164 G CA 0.848 45.981 45.100 0.056 0.000 0.689 164 G HN 0.514 nan 8.290 nan 0.000 0.522 165 T N -1.885 112.779 114.554 0.183 0.000 2.902 165 T HA 0.779 5.129 4.350 -0.001 0.000 0.280 165 T C -0.143 174.608 174.700 0.084 0.000 0.992 165 T CA -0.235 61.928 62.100 0.107 0.000 1.015 165 T CB 2.780 71.662 68.868 0.023 0.000 1.044 165 T HN 1.300 nan 8.240 nan 0.000 0.520 166 L N 0.088 121.307 121.223 -0.007 0.000 2.549 166 L HA 0.646 4.985 4.340 -0.001 0.000 0.259 166 L C -1.672 175.148 176.870 -0.085 0.000 0.934 166 L CA -0.755 54.016 54.840 -0.115 0.000 0.865 166 L CB 1.872 43.832 42.059 -0.165 0.000 1.352 166 L HN 0.782 nan 8.230 nan 0.000 0.410 167 K N 4.606 124.947 120.400 -0.097 0.000 2.482 167 K HA 0.437 4.757 4.320 -0.001 0.000 0.251 167 K C -1.433 175.140 176.600 -0.044 0.000 0.936 167 K CA -0.868 55.395 56.287 -0.040 0.000 0.791 167 K CB 2.677 35.173 32.500 -0.007 0.000 1.213 167 K HN 0.414 nan 8.250 nan 0.000 0.428 168 L N 4.104 125.320 121.223 -0.013 0.000 2.410 168 L HA 0.218 4.557 4.340 -0.001 0.000 0.273 168 L C -0.203 176.736 176.870 0.114 0.000 1.152 168 L CA 0.180 55.002 54.840 -0.030 0.000 0.855 168 L CB 0.065 42.089 42.059 -0.058 0.000 1.129 168 L HN 0.906 nan 8.230 nan 0.000 0.463 169 C N 2.276 121.612 119.300 0.060 0.000 3.119 169 C HA 0.743 5.202 4.460 -0.001 0.000 0.359 169 C C -0.071 174.993 174.990 0.123 0.000 1.486 169 C CA -0.642 58.485 59.018 0.181 0.000 1.556 169 C CB 1.347 29.169 27.740 0.136 0.000 2.063 169 C HN 0.958 nan 8.230 nan 0.000 0.454 170 D N -0.372 120.130 120.400 0.169 0.000 3.729 170 D HA -0.168 4.472 4.640 -0.001 0.000 0.242 170 D C -0.600 175.597 176.300 -0.171 0.000 1.091 170 D CA 0.403 54.441 54.000 0.064 0.000 1.096 170 D CB -1.215 39.603 40.800 0.031 0.000 0.901 170 D HN 0.582 nan 8.370 nan 0.000 0.416 171 F N 0.374 120.241 119.950 -0.140 0.000 2.701 171 F HA 0.366 4.892 4.527 -0.001 0.000 0.295 171 F C 2.287 177.961 175.800 -0.208 0.000 1.165 171 F CA 0.219 58.048 58.000 -0.284 0.000 1.399 171 F CB 0.447 39.339 39.000 -0.179 0.000 0.996 171 F HN 0.361 nan 8.300 nan 0.000 0.513 172 G N -0.852 107.919 108.800 -0.049 0.000 2.625 172 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.214 172 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.214 172 G C 1.382 176.236 174.900 -0.078 0.000 1.132 172 G CA 0.704 45.778 45.100 -0.045 0.000 0.782 172 G HN 0.351 nan 8.290 nan 0.000 0.538 173 S N -0.413 115.203 115.700 -0.139 0.000 2.603 173 S HA 0.542 5.012 4.470 -0.001 0.000 0.232 173 S C 1.182 175.705 174.600 -0.128 0.000 1.016 173 S CA -0.012 58.109 58.200 -0.131 0.000 0.976 173 S CB 0.743 63.867 63.200 -0.128 0.000 0.921 173 S HN 0.574 nan 8.310 nan 0.000 0.516 174 A N 2.238 124.976 122.820 -0.136 0.000 2.406 174 A HA 0.585 4.904 4.320 -0.001 0.000 0.243 174 A C 0.208 177.790 177.584 -0.005 0.000 1.082 174 A CA 0.179 52.190 52.037 -0.042 0.000 0.786 174 A CB 0.257 19.330 19.000 0.122 0.000 1.029 174 A HN 0.339 nan 8.150 nan 0.000 0.495 175 K N 0.482 120.896 120.400 0.023 0.000 2.572 175 K HA 0.280 4.599 4.320 -0.001 0.000 0.263 175 K C -1.397 175.217 176.600 0.022 0.000 0.932 175 K CA -0.557 55.732 56.287 0.003 0.000 0.838 175 K CB 1.227 33.712 32.500 -0.026 0.000 1.366 175 K HN 0.610 nan 8.250 nan 0.000 0.425 176 K N 4.539 124.944 120.400 0.008 0.000 2.250 176 K HA 0.243 4.562 4.320 -0.001 0.000 0.285 176 K C -0.202 176.390 176.600 -0.013 0.000 1.097 176 K CA -0.351 55.943 56.287 0.013 0.000 0.913 176 K CB 0.341 32.847 32.500 0.011 0.000 1.179 176 K HN 0.435 nan 8.250 nan 0.000 0.462 177 L N 1.767 122.978 121.223 -0.020 0.000 2.426 177 L HA 0.107 4.446 4.340 -0.001 0.000 0.271 177 L C 0.663 177.510 176.870 -0.038 0.000 1.169 177 L CA 0.140 54.943 54.840 -0.061 0.000 0.836 177 L CB 0.929 42.937 42.059 -0.084 0.000 1.112 177 L HN 0.556 nan 8.230 nan 0.000 0.465 178 S N 2.091 117.765 115.700 -0.043 0.000 2.540 178 S HA 0.483 4.952 4.470 -0.001 0.000 0.275 178 S C -2.066 172.558 174.600 0.040 0.000 1.123 178 S CA -1.285 56.913 58.200 -0.004 0.000 0.907 178 S CB 1.978 65.177 63.200 -0.002 0.000 1.081 178 S HN 0.305 nan 8.310 nan 0.000 0.476 179 P HA -0.112 nan 4.420 nan 0.000 0.216 179 P C 1.330 178.693 177.300 0.106 0.000 1.153 179 P CA 1.549 64.689 63.100 0.065 0.000 0.858 179 P CB -0.068 31.627 31.700 -0.008 0.000 0.789 180 S N -1.796 113.946 115.700 0.069 0.000 2.555 180 S HA -0.057 4.412 4.470 -0.001 0.000 0.230 180 S C 0.716 175.375 174.600 0.098 0.000 0.978 180 S CA 0.207 58.447 58.200 0.066 0.000 0.934 180 S CB -0.564 62.652 63.200 0.028 0.000 0.766 180 S HN 0.252 nan 8.310 nan 0.000 0.533 181 E N 1.969 122.228 120.200 0.099 0.000 2.234 181 E HA 0.447 4.796 4.350 -0.001 0.000 0.266 181 E C -3.009 173.493 176.600 -0.164 0.000 0.877 181 E CA -2.642 53.760 56.400 0.003 0.000 0.758 181 E CB 2.104 31.781 29.700 -0.037 0.000 1.170 181 E HN 0.079 nan 8.360 nan 0.000 0.415 182 P HA 0.325 nan 4.420 nan 0.000 0.280 182 P C -1.213 175.873 177.300 -0.357 0.000 1.272 182 P CA -0.679 62.095 63.100 -0.543 0.000 0.819 182 P CB 1.058 32.580 31.700 -0.297 0.000 1.122 183 N N -0.744 117.726 118.700 -0.383 0.000 2.242 183 N HA 0.326 5.065 4.740 -0.001 0.000 0.292 183 N C -0.459 174.992 175.510 -0.098 0.000 1.125 183 N CA -0.605 52.285 53.050 -0.266 0.000 0.783 183 N CB 2.284 40.488 38.487 -0.473 0.000 1.558 183 N HN 0.215 nan 8.380 nan 0.000 0.472 184 V N -1.646 118.231 119.914 -0.062 0.000 3.214 184 V HA 0.693 4.813 4.120 -0.001 0.000 0.306 184 V C 1.013 177.111 176.094 0.007 0.000 1.078 184 V CA -0.037 62.242 62.300 -0.035 0.000 1.077 184 V CB 0.912 32.619 31.823 -0.193 0.000 1.121 184 V HN 0.825 nan 8.190 nan 0.000 0.468 185 A N 1.016 123.831 122.820 -0.007 0.000 2.055 185 A HA 0.189 4.508 4.320 -0.001 0.000 0.205 185 A C 1.697 179.223 177.584 -0.096 0.000 1.235 185 A CA 0.704 52.716 52.037 -0.042 0.000 0.822 185 A CB -0.584 18.421 19.000 0.008 0.000 0.903 185 A HN 1.345 nan 8.150 nan 0.000 0.473 186 Y N 1.055 121.352 120.300 -0.005 0.000 2.569 186 Y HA -0.090 4.460 4.550 -0.001 0.000 0.293 186 Y C 1.554 177.443 175.900 -0.019 0.000 1.144 186 Y CA 0.707 58.797 58.100 -0.017 0.000 1.321 186 Y CB -1.211 37.241 38.460 -0.013 0.000 0.982 186 Y HN 0.370 nan 8.280 nan 0.000 0.558 187 I N -1.217 119.116 120.570 -0.395 0.000 2.454 187 I HA -0.091 4.079 4.170 -0.001 0.000 0.254 187 I C 1.242 177.317 176.117 -0.071 0.000 1.156 187 I CA 0.163 61.330 61.300 -0.221 0.000 1.433 187 I CB -0.916 36.919 38.000 -0.274 0.000 1.082 187 I HN 0.318 nan 8.210 nan 0.000 0.432 188 C N 2.668 121.933 119.300 -0.057 0.000 2.514 188 C HA 0.390 4.850 4.460 -0.001 0.000 0.392 188 C C 1.140 176.153 174.990 0.038 0.000 1.294 188 C CA -0.408 58.609 59.018 -0.001 0.000 1.957 188 C CB -0.486 27.247 27.740 -0.011 0.000 2.541 188 C HN 0.487 nan 8.230 nan 0.000 0.569 189 S N 4.970 120.710 115.700 0.067 0.000 2.558 189 S HA 0.034 4.503 4.470 -0.001 0.000 0.288 189 S C 1.388 176.048 174.600 0.100 0.000 1.318 189 S CA -0.143 58.096 58.200 0.065 0.000 1.056 189 S CB 0.514 63.772 63.200 0.097 0.000 0.853 189 S HN 0.911 nan 8.310 nan 0.000 0.505 190 R N 1.448 121.928 120.500 -0.032 0.000 2.083 190 R HA -0.147 4.192 4.340 -0.001 0.000 0.237 190 R C 1.159 177.518 176.300 0.099 0.000 1.137 190 R CA 1.690 57.790 56.100 0.001 0.000 0.951 190 R CB -0.352 29.923 30.300 -0.041 0.000 0.851 190 R HN 0.739 nan 8.270 nan 0.000 0.434 191 Y N -0.949 119.321 120.300 -0.049 0.000 2.403 191 Y HA -0.177 4.373 4.550 -0.001 0.000 0.291 191 Y C 1.098 176.736 175.900 -0.437 0.000 1.143 191 Y CA 0.583 58.503 58.100 -0.300 0.000 1.257 191 Y CB -0.513 37.599 38.460 -0.579 0.000 0.984 191 Y HN 0.175 nan 8.280 nan 0.000 0.550 192 Y N -0.893 119.594 120.300 0.312 0.000 2.555 192 Y HA 0.275 4.824 4.550 -0.001 0.000 0.259 192 Y C 0.968 177.072 175.900 0.341 0.000 1.179 192 Y CA -0.884 57.404 58.100 0.314 0.000 1.230 192 Y CB 0.127 38.696 38.460 0.182 0.000 1.146 192 Y HN -0.227 nan 8.280 nan 0.000 0.526 193 R N 1.835 122.500 120.500 0.275 0.000 2.267 193 R HA 0.548 4.887 4.340 -0.001 0.000 0.319 193 R C 0.236 176.380 176.300 -0.260 0.000 1.067 193 R CA -0.253 55.867 56.100 0.034 0.000 0.936 193 R CB 0.402 30.688 30.300 -0.024 0.000 1.006 193 R HN 0.255 nan 8.270 nan 0.000 0.452 194 A N 6.116 128.633 122.820 -0.505 0.000 2.406 194 A HA 0.200 4.519 4.320 -0.001 0.000 0.243 194 A C -1.714 175.318 177.584 -0.920 0.000 1.082 194 A CA -1.206 50.136 52.037 -1.159 0.000 0.786 194 A CB 0.082 18.712 19.000 -0.618 0.000 1.029 194 A HN 0.648 nan 8.150 nan 0.000 0.495 195 P HA -0.176 nan 4.420 nan 0.000 0.216 195 P C 1.327 178.269 177.300 -0.597 0.000 1.153 195 P CA 1.569 64.196 63.100 -0.789 0.000 0.848 195 P CB 0.023 31.401 31.700 -0.537 0.000 0.787 196 E N 0.395 120.414 120.200 -0.300 0.000 2.209 196 E HA -0.172 4.178 4.350 -0.001 0.000 0.196 196 E C 1.841 178.373 176.600 -0.112 0.000 0.993 196 E CA 1.248 57.610 56.400 -0.065 0.000 0.819 196 E CB -1.326 28.378 29.700 0.006 0.000 0.745 196 E HN 0.302 nan 8.360 nan 0.000 0.477 197 L N 0.320 121.370 121.223 -0.288 0.000 2.179 197 L HA 0.018 4.357 4.340 -0.001 0.000 0.208 197 L C 2.708 179.463 176.870 -0.193 0.000 1.096 197 L CA 0.541 55.221 54.840 -0.265 0.000 0.779 197 L CB -0.311 41.529 42.059 -0.365 0.000 0.922 197 L HN 0.027 nan 8.230 nan 0.000 0.443 198 I N -0.793 119.583 120.570 -0.323 0.000 2.394 198 I HA -0.251 3.918 4.170 -0.001 0.000 0.251 198 I C 1.736 177.750 176.117 -0.172 0.000 1.136 198 I CA 1.246 62.358 61.300 -0.312 0.000 1.425 198 I CB -0.152 37.538 38.000 -0.516 0.000 1.079 198 I HN 0.130 nan 8.210 nan 0.000 0.425 199 F N 1.014 120.944 119.950 -0.034 0.000 2.811 199 F HA 0.249 4.775 4.527 -0.001 0.000 0.301 199 F C 1.838 177.659 175.800 0.035 0.000 1.151 199 F CA 0.164 58.172 58.000 0.012 0.000 1.412 199 F CB -0.993 38.008 39.000 0.001 0.000 1.113 199 F HN 0.171 nan 8.300 nan 0.000 0.579 200 G N 0.842 109.743 108.800 0.168 0.000 2.198 200 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.257 200 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.257 200 G C -0.068 174.926 174.900 0.157 0.000 1.042 200 G CA -0.271 44.914 45.100 0.142 0.000 0.791 200 G HN 0.283 nan 8.290 nan 0.000 0.502 201 N N 0.686 119.496 118.700 0.183 0.000 2.468 201 N HA 0.256 4.995 4.740 -0.001 0.000 0.265 201 N C 1.543 177.182 175.510 0.216 0.000 1.199 201 N CA -0.099 53.069 53.050 0.198 0.000 0.928 201 N CB 0.794 39.415 38.487 0.223 0.000 1.059 201 N HN 0.360 nan 8.380 nan 0.000 0.467 202 Q N 1.093 120.961 119.800 0.114 0.000 2.311 202 Q HA -0.031 4.308 4.340 -0.001 0.000 0.203 202 Q C -0.226 175.583 176.000 -0.318 0.000 0.954 202 Q CA 1.134 56.910 55.803 -0.044 0.000 0.885 202 Q CB -0.154 28.548 28.738 -0.059 0.000 0.963 202 Q HN 0.610 nan 8.270 nan 0.000 0.471 203 H N 0.042 119.074 119.070 -0.064 0.000 2.511 203 H HA 0.395 4.950 4.556 -0.001 0.000 0.328 203 H C -0.828 174.474 175.328 -0.043 0.000 1.044 203 H CA -0.660 55.292 56.048 -0.160 0.000 1.212 203 H CB 0.680 30.393 29.762 -0.082 0.000 1.428 203 H HN 0.008 nan 8.280 nan 0.000 0.483 204 Y N -0.466 119.874 120.300 0.067 0.000 2.829 204 Y HA 0.724 5.273 4.550 -0.001 0.000 0.322 204 Y C -0.326 175.586 175.900 0.020 0.000 1.357 204 Y CA -1.226 56.896 58.100 0.037 0.000 1.081 204 Y CB 0.565 39.026 38.460 0.002 0.000 1.339 204 Y HN 0.577 nan 8.280 nan 0.000 0.469 205 T N -3.734 110.995 114.554 0.292 0.000 2.773 205 T HA 0.325 4.675 4.350 -0.001 0.000 0.278 205 T C 0.722 175.487 174.700 0.108 0.000 1.011 205 T CA -0.153 62.026 62.100 0.132 0.000 1.014 205 T CB 0.950 69.861 68.868 0.072 0.000 1.293 205 T HN 1.018 nan 8.240 nan 0.000 0.554 206 T N -1.574 112.939 114.554 -0.069 0.000 3.051 206 T HA 0.059 4.408 4.350 -0.001 0.000 0.269 206 T C 2.164 176.760 174.700 -0.173 0.000 1.127 206 T CA 0.788 62.707 62.100 -0.301 0.000 1.107 206 T CB -0.886 67.444 68.868 -0.897 0.000 0.898 206 T HN 0.886 nan 8.240 nan 0.000 0.517 207 A N 1.816 124.625 122.820 -0.020 0.000 2.186 207 A HA 0.067 4.386 4.320 -0.001 0.000 0.219 207 A C 2.579 180.238 177.584 0.124 0.000 1.159 207 A CA 1.394 53.482 52.037 0.086 0.000 0.680 207 A CB -1.061 18.000 19.000 0.101 0.000 0.787 207 A HN 0.789 nan 8.150 nan 0.000 0.467 208 V N -2.605 117.353 119.914 0.074 0.000 2.626 208 V HA -0.164 3.955 4.120 -0.001 0.000 0.252 208 V C 1.547 177.732 176.094 0.152 0.000 1.067 208 V CA 2.257 64.582 62.300 0.043 0.000 1.081 208 V CB -0.631 31.103 31.823 -0.147 0.000 0.686 208 V HN 0.369 nan 8.190 nan 0.000 0.468 209 D N 0.640 121.146 120.400 0.176 0.000 2.194 209 D HA 0.085 4.724 4.640 -0.001 0.000 0.204 209 D C 2.110 178.529 176.300 0.198 0.000 0.964 209 D CA 1.372 55.496 54.000 0.206 0.000 0.846 209 D CB -0.049 40.943 40.800 0.319 0.000 0.962 209 D HN 0.514 nan 8.370 nan 0.000 0.490 210 I N 0.279 120.989 120.570 0.232 0.000 2.226 210 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 210 I C 2.505 178.738 176.117 0.193 0.000 1.100 210 I CA 0.751 62.160 61.300 0.181 0.000 1.374 210 I CB -0.173 37.938 38.000 0.185 0.000 1.057 210 I HN 0.187 nan 8.210 nan 0.000 0.413 211 W N 2.053 123.400 121.300 0.078 0.000 2.333 211 W HA -0.253 4.407 4.660 -0.001 0.000 0.316 211 W C 2.597 179.187 176.519 0.118 0.000 1.215 211 W CA 2.040 59.438 57.345 0.089 0.000 1.278 211 W CB -0.367 29.133 29.460 0.065 0.000 1.154 211 W HN 0.091 nan 8.180 nan 0.000 0.486 212 S N 0.708 116.615 115.700 0.345 0.000 2.374 212 S HA -0.214 4.256 4.470 -0.001 0.000 0.227 212 S C 1.790 176.456 174.600 0.110 0.000 1.037 212 S CA 1.845 60.205 58.200 0.266 0.000 1.024 212 S CB -0.769 62.546 63.200 0.190 0.000 0.861 212 S HN 0.154 nan 8.310 nan 0.000 0.456 213 V N 1.334 121.273 119.914 0.041 0.000 2.453 213 V HA -0.081 4.038 4.120 -0.001 0.000 0.247 213 V C 2.566 178.655 176.094 -0.008 0.000 1.048 213 V CA 1.753 64.045 62.300 -0.013 0.000 1.049 213 V CB -1.340 30.456 31.823 -0.044 0.000 0.672 213 V HN 0.588 nan 8.190 nan 0.000 0.457 214 G N -1.257 107.514 108.800 -0.049 0.000 2.422 214 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 214 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 214 G C 1.693 176.498 174.900 -0.157 0.000 1.146 214 G CA 1.275 46.318 45.100 -0.096 0.000 0.769 214 G HN 0.541 nan 8.290 nan 0.000 0.547 215 C N 0.156 119.344 119.300 -0.186 0.000 2.435 215 C HA 0.131 4.590 4.460 -0.001 0.000 0.279 215 C C 2.787 177.790 174.990 0.021 0.000 1.321 215 C CA 0.206 59.139 59.018 -0.142 0.000 1.752 215 C CB -0.857 26.895 27.740 0.020 0.000 1.959 215 C HN 0.469 nan 8.230 nan 0.000 0.500 216 I N -0.262 120.372 120.570 0.106 0.000 2.233 216 I HA -0.145 4.024 4.170 -0.001 0.000 0.243 216 I C 2.463 178.653 176.117 0.122 0.000 1.093 216 I CA 1.204 62.573 61.300 0.115 0.000 1.380 216 I CB -0.557 37.467 38.000 0.040 0.000 1.067 216 I HN 0.193 nan 8.210 nan 0.000 0.413 217 F N 2.325 122.216 119.950 -0.099 0.000 2.045 217 F HA -0.373 4.154 4.527 -0.001 0.000 0.297 217 F C 2.537 178.217 175.800 -0.198 0.000 1.114 217 F CA 1.615 59.524 58.000 -0.151 0.000 1.207 217 F CB -1.049 37.820 39.000 -0.219 0.000 0.964 217 F HN 0.084 nan 8.300 nan 0.000 0.486 218 A N -0.414 122.293 122.820 -0.188 0.000 1.917 218 A HA -0.290 4.030 4.320 -0.001 0.000 0.219 218 A C 2.239 179.772 177.584 -0.084 0.000 1.182 218 A CA 1.968 53.877 52.037 -0.214 0.000 0.633 218 A CB -1.085 17.754 19.000 -0.268 0.000 0.819 218 A HN 0.588 nan 8.150 nan 0.000 0.448 219 E N -0.788 119.375 120.200 -0.061 0.000 2.150 219 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 219 E C 2.021 178.599 176.600 -0.037 0.000 0.985 219 E CA 1.243 57.619 56.400 -0.040 0.000 0.814 219 E CB -0.196 29.536 29.700 0.054 0.000 0.752 219 E HN 0.668 nan 8.360 nan 0.000 0.466 220 M N -0.435 119.181 119.600 0.027 0.000 2.175 220 M HA -0.107 4.372 4.480 -0.001 0.000 0.264 220 M C 2.039 178.343 176.300 0.006 0.000 1.063 220 M CA 1.296 56.650 55.300 0.089 0.000 1.119 220 M CB -0.005 32.696 32.600 0.170 0.000 1.377 220 M HN 0.229 nan 8.290 nan 0.000 0.415 221 M N -0.876 118.596 119.600 -0.213 0.000 2.595 221 M HA -0.024 4.455 4.480 -0.001 0.000 0.248 221 M C 1.454 177.466 176.300 -0.480 0.000 1.119 221 M CA 0.567 55.492 55.300 -0.625 0.000 1.079 221 M CB 0.208 32.254 32.600 -0.923 0.000 1.472 221 M HN 0.235 nan 8.290 nan 0.000 0.501 222 L N -1.022 120.079 121.223 -0.203 0.000 2.653 222 L HA 0.445 4.784 4.340 -0.001 0.000 0.230 222 L C 1.218 177.763 176.870 -0.543 0.000 1.055 222 L CA 1.403 56.151 54.840 -0.154 0.000 0.880 222 L CB 0.265 42.303 42.059 -0.035 0.000 1.195 222 L HN 0.352 nan 8.230 nan 0.000 0.492 223 G N 0.106 108.381 108.800 -0.875 0.000 2.141 223 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.242 223 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.242 223 G C 0.089 174.681 174.900 -0.514 0.000 0.982 223 G CA 0.503 44.807 45.100 -1.327 0.000 0.662 223 G HN 0.642 nan 8.290 nan 0.000 0.527 224 E N -1.407 118.609 120.200 -0.306 0.000 2.429 224 E HA 0.593 4.942 4.350 -0.001 0.000 0.280 224 E C -3.393 173.122 176.600 -0.141 0.000 1.068 224 E CA -2.363 53.942 56.400 -0.159 0.000 0.837 224 E CB 1.127 30.736 29.700 -0.151 0.000 1.357 224 E HN 0.051 nan 8.360 nan 0.000 0.455 225 P HA 0.130 nan 4.420 nan 0.000 0.271 225 P C 0.276 177.391 177.300 -0.308 0.000 1.216 225 P CA -0.192 62.792 63.100 -0.194 0.000 0.776 225 P CB 0.698 32.233 31.700 -0.274 0.000 0.881 226 I N 1.576 121.899 120.570 -0.411 0.000 2.353 226 I HA -0.059 4.110 4.170 -0.001 0.000 0.248 226 I C -0.128 175.673 176.117 -0.526 0.000 1.119 226 I CA 1.134 62.088 61.300 -0.576 0.000 1.417 226 I CB 0.162 37.658 38.000 -0.841 0.000 1.078 226 I HN 0.095 nan 8.210 nan 0.000 0.421 227 F N 1.443 121.288 119.950 -0.175 0.000 2.359 227 F HA 0.441 4.967 4.527 -0.001 0.000 0.370 227 F C 0.308 175.952 175.800 -0.260 0.000 1.077 227 F CA -0.815 57.108 58.000 -0.130 0.000 1.136 227 F CB 0.351 39.348 39.000 -0.006 0.000 1.387 227 F HN -0.183 nan 8.300 nan 0.000 0.468 228 R N 1.628 122.015 120.500 -0.188 0.000 3.070 228 R HA 0.459 4.799 4.340 -0.001 0.000 0.252 228 R C 0.406 176.607 176.300 -0.165 0.000 1.370 228 R CA -0.356 55.421 56.100 -0.539 0.000 1.482 228 R CB 0.157 30.107 30.300 -0.582 0.000 1.220 228 R HN 0.748 nan 8.270 nan 0.000 0.622 229 G N 1.127 109.962 108.800 0.058 0.000 2.380 229 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.262 229 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.262 229 G C 0.083 175.093 174.900 0.184 0.000 1.243 229 G CA -0.520 44.650 45.100 0.117 0.000 0.865 229 G HN 0.525 nan 8.290 nan 0.000 0.513 230 D N 0.307 120.761 120.400 0.089 0.000 2.363 230 D HA 0.056 4.695 4.640 -0.001 0.000 0.226 230 D C 0.670 177.005 176.300 0.059 0.000 1.020 230 D CA 0.671 54.721 54.000 0.083 0.000 0.892 230 D CB 0.240 41.059 40.800 0.032 0.000 0.900 230 D HN 0.686 nan 8.370 nan 0.000 0.531 231 N N -2.970 115.764 118.700 0.056 0.000 3.261 231 N HA 0.045 4.785 4.740 -0.001 0.000 0.248 231 N C 0.204 175.737 175.510 0.038 0.000 1.498 231 N CA -0.601 52.471 53.050 0.035 0.000 0.884 231 N CB 0.584 39.080 38.487 0.016 0.000 1.428 231 N HN -0.310 nan 8.380 nan 0.000 0.517 232 S N -0.964 114.752 115.700 0.027 0.000 2.368 232 S HA -0.100 4.370 4.470 -0.001 0.000 0.225 232 S C 1.657 176.272 174.600 0.025 0.000 1.030 232 S CA 1.679 59.891 58.200 0.019 0.000 0.999 232 S CB -0.806 62.406 63.200 0.020 0.000 0.844 232 S HN 0.683 nan 8.310 nan 0.000 0.459 233 A N 0.861 123.701 122.820 0.034 0.000 1.873 233 A HA 0.146 4.465 4.320 -0.001 0.000 0.215 233 A C 2.384 180.011 177.584 0.071 0.000 1.186 233 A CA 1.737 53.805 52.037 0.052 0.000 0.616 233 A CB -1.678 17.342 19.000 0.035 0.000 0.823 233 A HN 0.616 nan 8.150 nan 0.000 0.442 234 G N -0.977 107.847 108.800 0.039 0.000 2.450 234 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.220 234 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.220 234 G C 1.611 176.558 174.900 0.079 0.000 1.130 234 G CA 1.426 46.540 45.100 0.023 0.000 0.760 234 G HN 0.543 nan 8.290 nan 0.000 0.557 235 Q N -0.273 119.567 119.800 0.066 0.000 2.079 235 Q HA 0.013 4.352 4.340 -0.001 0.000 0.200 235 Q C 2.357 178.363 176.000 0.011 0.000 0.974 235 Q CA 1.007 56.846 55.803 0.060 0.000 0.840 235 Q CB -0.504 28.261 28.738 0.045 0.000 0.898 235 Q HN 0.380 nan 8.270 nan 0.000 0.430 236 L N -0.178 121.046 121.223 0.002 0.000 2.046 236 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 236 L C 2.179 179.089 176.870 0.067 0.000 1.077 236 L CA 2.527 57.360 54.840 -0.011 0.000 0.747 236 L CB -0.950 41.137 42.059 0.045 0.000 0.896 236 L HN 0.526 nan 8.230 nan 0.000 0.432 237 H N -0.762 118.321 119.070 0.021 0.000 2.289 237 H HA -0.179 4.377 4.556 -0.001 0.000 0.296 237 H C 2.001 177.337 175.328 0.012 0.000 1.091 237 H CA 2.178 58.245 56.048 0.031 0.000 1.274 237 H CB 0.208 29.985 29.762 0.025 0.000 1.364 237 H HN 0.366 nan 8.280 nan 0.000 0.490 238 E N 0.261 120.601 120.200 0.233 0.000 2.150 238 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 238 E C 2.507 179.124 176.600 0.028 0.000 0.985 238 E CA 0.999 57.516 56.400 0.194 0.000 0.814 238 E CB -0.042 29.787 29.700 0.216 0.000 0.752 238 E HN 0.641 nan 8.360 nan 0.000 0.466 239 I N 0.339 120.747 120.570 -0.269 0.000 2.202 239 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 239 I C 2.391 178.392 176.117 -0.193 0.000 1.091 239 I CA 0.663 61.572 61.300 -0.652 0.000 1.368 239 I CB -0.248 37.407 38.000 -0.575 0.000 1.058 239 I HN -0.087 nan 8.210 nan 0.000 0.410 240 V N 0.829 120.718 119.914 -0.042 0.000 2.358 240 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 240 V C 2.612 178.691 176.094 -0.025 0.000 1.047 240 V CA 1.814 64.143 62.300 0.048 0.000 1.035 240 V CB -0.802 31.060 31.823 0.066 0.000 0.658 240 V HN 0.405 nan 8.190 nan 0.000 0.452 241 R N -0.458 119.990 120.500 -0.086 0.000 2.139 241 R HA -0.162 4.177 4.340 -0.001 0.000 0.243 241 R C 1.964 178.228 176.300 -0.060 0.000 1.145 241 R CA 1.854 57.900 56.100 -0.091 0.000 0.976 241 R CB -0.093 30.170 30.300 -0.062 0.000 0.866 241 R HN 0.430 nan 8.270 nan 0.000 0.449 242 V N -0.255 119.640 119.914 -0.032 0.000 2.788 242 V HA -0.018 4.101 4.120 -0.001 0.000 0.241 242 V C 1.865 177.844 176.094 -0.192 0.000 1.083 242 V CA 0.698 62.941 62.300 -0.095 0.000 1.103 242 V CB 0.178 32.044 31.823 0.072 0.000 0.800 242 V HN 0.265 nan 8.190 nan 0.000 0.476 243 L N 0.202 121.360 121.223 -0.108 0.000 2.509 243 L HA 0.399 4.738 4.340 -0.001 0.000 0.222 243 L C 1.185 178.065 176.870 0.017 0.000 1.123 243 L CA 0.862 55.630 54.840 -0.121 0.000 0.856 243 L CB -0.651 41.274 42.059 -0.223 0.000 0.985 243 L HN 0.554 nan 8.230 nan 0.000 0.456 244 G N -0.389 108.432 108.800 0.036 0.000 2.796 244 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.571 244 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.571 244 G C -0.271 174.706 174.900 0.127 0.000 1.370 244 G CA -0.524 44.609 45.100 0.054 0.000 0.856 244 G HN 0.140 nan 8.290 nan 0.000 0.538 245 C N 3.266 122.601 119.300 0.058 0.000 2.596 245 C HA 0.518 4.978 4.460 -0.001 0.000 0.414 245 C C -0.588 174.338 174.990 -0.107 0.000 1.396 245 C CA -0.448 58.574 59.018 0.007 0.000 1.698 245 C CB -0.417 27.340 27.740 0.029 0.000 2.572 245 C HN 0.768 nan 8.230 nan 0.000 0.604 246 P HA 0.213 nan 4.420 nan 0.000 0.274 246 P C -0.348 176.765 177.300 -0.312 0.000 1.231 246 P CA 0.016 62.723 63.100 -0.654 0.000 0.790 246 P CB 0.739 31.758 31.700 -1.134 0.000 0.951 247 S N 2.004 117.580 115.700 -0.207 0.000 2.596 247 S HA 0.142 4.611 4.470 -0.001 0.000 0.260 247 S C 1.476 176.005 174.600 -0.119 0.000 1.336 247 S CA -0.567 57.569 58.200 -0.106 0.000 0.993 247 S CB 0.520 63.692 63.200 -0.047 0.000 0.923 247 S HN 0.274 nan 8.310 nan 0.000 0.567 248 R N 1.163 121.622 120.500 -0.069 0.000 2.094 248 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 248 R C 2.335 178.594 176.300 -0.069 0.000 1.137 248 R CA 2.098 58.161 56.100 -0.061 0.000 0.943 248 R CB -1.423 28.856 30.300 -0.035 0.000 0.850 248 R HN 0.980 nan 8.270 nan 0.000 0.433 249 E N 0.534 120.704 120.200 -0.051 0.000 2.097 249 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 249 E C 1.937 178.504 176.600 -0.055 0.000 1.000 249 E CA 1.683 58.060 56.400 -0.039 0.000 0.804 249 E CB 0.104 29.795 29.700 -0.015 0.000 0.740 249 E HN 0.082 nan 8.360 nan 0.000 0.454 250 V N 1.062 120.928 119.914 -0.080 0.000 2.244 250 V HA -0.262 3.857 4.120 -0.001 0.000 0.244 250 V C 2.511 178.520 176.094 -0.143 0.000 1.042 250 V CA 1.731 63.974 62.300 -0.095 0.000 1.006 250 V CB -0.473 31.253 31.823 -0.161 0.000 0.641 250 V HN 0.336 nan 8.190 nan 0.000 0.446 251 L N -0.253 120.841 121.223 -0.215 0.000 2.042 251 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 251 L C 2.723 179.467 176.870 -0.210 0.000 1.076 251 L CA 1.961 56.633 54.840 -0.280 0.000 0.749 251 L CB -0.639 41.268 42.059 -0.255 0.000 0.893 251 L HN 0.289 nan 8.230 nan 0.000 0.432 252 R N 0.636 121.055 120.500 -0.135 0.000 2.096 252 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 252 R C 2.192 178.438 176.300 -0.091 0.000 1.127 252 R CA 1.503 57.541 56.100 -0.102 0.000 0.968 252 R CB 0.038 30.296 30.300 -0.069 0.000 0.861 252 R HN 0.311 nan 8.270 nan 0.000 0.440 253 K N -0.271 120.084 120.400 -0.074 0.000 2.098 253 K HA 0.019 4.338 4.320 -0.001 0.000 0.203 253 K C 1.913 178.492 176.600 -0.036 0.000 1.051 253 K CA 0.985 57.248 56.287 -0.040 0.000 0.957 253 K CB 0.190 32.683 32.500 -0.011 0.000 0.738 253 K HN 0.208 nan 8.250 nan 0.000 0.447 254 L N -0.414 120.773 121.223 -0.060 0.000 2.515 254 L HA 0.117 4.457 4.340 -0.001 0.000 0.223 254 L C 0.656 177.416 176.870 -0.184 0.000 1.079 254 L CA 0.179 55.018 54.840 -0.002 0.000 0.857 254 L CB 0.304 42.465 42.059 0.171 0.000 1.050 254 L HN 0.052 nan 8.230 nan 0.000 0.476 255 N N -0.568 117.874 118.700 -0.430 0.000 2.664 255 N HA 0.152 4.892 4.740 -0.001 0.000 0.287 255 N C -1.980 173.316 175.510 -0.355 0.000 1.869 255 N CA -1.441 51.262 53.050 -0.578 0.000 0.832 255 N CB 0.657 38.338 38.487 -1.343 0.000 1.293 255 N HN -0.188 nan 8.380 nan 0.000 0.498 256 P HA -0.138 nan 4.420 nan 0.000 0.217 256 P C 0.897 178.051 177.300 -0.244 0.000 1.148 256 P CA 1.252 64.236 63.100 -0.194 0.000 0.834 256 P CB 0.321 31.938 31.700 -0.137 0.000 0.783 257 S N -1.738 113.726 115.700 -0.394 0.000 2.461 257 S HA -0.059 4.410 4.470 -0.001 0.000 0.228 257 S C 0.731 174.924 174.600 -0.678 0.000 1.005 257 S CA 0.668 58.517 58.200 -0.585 0.000 0.942 257 S CB -0.552 62.163 63.200 -0.808 0.000 0.776 257 S HN 0.372 nan 8.310 nan 0.000 0.514 258 H N 0.809 119.833 119.070 -0.077 0.000 2.380 258 H HA 0.270 4.825 4.556 -0.001 0.000 0.231 258 H C 0.249 175.584 175.328 0.012 0.000 1.415 258 H CA -0.234 55.793 56.048 -0.035 0.000 1.433 258 H CB -0.455 29.299 29.762 -0.015 0.000 1.544 258 H HN 0.236 nan 8.280 nan 0.000 0.503 259 T N -2.828 111.761 114.554 0.059 0.000 3.145 259 T HA -0.023 4.327 4.350 -0.001 0.000 0.255 259 T C 0.449 175.215 174.700 0.109 0.000 1.039 259 T CA -0.489 61.645 62.100 0.057 0.000 0.928 259 T CB 0.161 69.012 68.868 -0.028 0.000 1.029 259 T HN 0.099 nan 8.240 nan 0.000 0.554 260 D N 1.626 122.089 120.400 0.106 0.000 2.348 260 D HA 0.127 4.767 4.640 -0.001 0.000 0.259 260 D C 1.262 177.602 176.300 0.067 0.000 1.296 260 D CA -0.320 53.702 54.000 0.037 0.000 0.931 260 D CB 1.026 41.807 40.800 -0.032 0.000 1.067 260 D HN -0.001 nan 8.370 nan 0.000 0.503 261 V N 3.606 123.581 119.914 0.103 0.000 2.720 261 V HA -0.187 3.932 4.120 -0.001 0.000 0.256 261 V C 1.446 177.585 176.094 0.074 0.000 1.082 261 V CA 1.368 63.759 62.300 0.153 0.000 1.101 261 V CB -0.232 31.636 31.823 0.075 0.000 0.693 261 V HN 0.511 nan 8.190 nan 0.000 0.479 262 D N -0.138 120.260 120.400 -0.004 0.000 2.348 262 D HA -0.019 4.620 4.640 -0.001 0.000 0.216 262 D C 1.370 177.613 176.300 -0.095 0.000 0.970 262 D CA 0.651 54.629 54.000 -0.036 0.000 0.889 262 D CB 0.112 40.891 40.800 -0.036 0.000 0.912 262 D HN 0.336 nan 8.370 nan 0.000 0.524 263 L N -0.441 120.657 121.223 -0.208 0.000 2.653 263 L HA 0.072 4.411 4.340 -0.001 0.000 0.231 263 L C -0.188 176.365 176.870 -0.529 0.000 1.153 263 L CA 0.278 54.905 54.840 -0.354 0.000 0.933 263 L CB -0.217 41.585 42.059 -0.428 0.000 1.175 263 L HN -0.020 nan 8.230 nan 0.000 0.473 264 Y N -2.015 118.266 120.300 -0.032 0.000 2.629 264 Y HA 0.324 4.873 4.550 -0.001 0.000 0.282 264 Y C 0.513 176.384 175.900 -0.049 0.000 0.994 264 Y CA -1.371 56.704 58.100 -0.041 0.000 1.126 264 Y CB -0.240 38.194 38.460 -0.042 0.000 1.187 264 Y HN 0.002 nan 8.280 nan 0.000 0.600 265 N N 2.413 121.134 118.700 0.035 0.000 2.482 265 N HA 0.308 5.047 4.740 -0.001 0.000 0.242 265 N C -0.589 174.915 175.510 -0.010 0.000 1.100 265 N CA 0.166 53.222 53.050 0.011 0.000 0.946 265 N CB 0.303 38.781 38.487 -0.015 0.000 1.227 265 N HN 0.304 nan 8.380 nan 0.000 0.508 266 S N 0.745 116.444 115.700 -0.003 0.000 2.565 266 S HA 0.564 5.033 4.470 -0.001 0.000 0.269 266 S C 0.611 175.199 174.600 -0.020 0.000 1.153 266 S CA -0.397 57.789 58.200 -0.024 0.000 0.835 266 S CB 0.993 64.165 63.200 -0.048 0.000 1.122 266 S HN 0.400 nan 8.310 nan 0.000 0.462 267 K N 0.595 120.975 120.400 -0.034 0.000 2.243 267 K HA 0.631 4.950 4.320 -0.001 0.000 0.201 267 K C 1.583 178.145 176.600 -0.063 0.000 1.051 267 K CA 1.115 57.379 56.287 -0.040 0.000 0.970 267 K CB -1.370 31.105 32.500 -0.042 0.000 0.755 267 K HN 2.477 nan 8.250 nan 0.000 0.465 268 G N -1.133 107.619 108.800 -0.081 0.000 2.592 268 G HA2 0.018 3.977 3.960 -0.001 0.000 0.684 268 G HA3 0.018 3.977 3.960 -0.001 0.000 0.684 268 G C -0.836 173.964 174.900 -0.166 0.000 1.291 268 G CA -0.344 44.678 45.100 -0.131 0.000 0.891 268 G HN 0.591 nan 8.290 nan 0.000 0.544 269 I N 2.283 122.704 120.570 -0.248 0.000 2.418 269 I HA 0.372 4.541 4.170 -0.001 0.000 0.287 269 I C -1.786 174.087 176.117 -0.407 0.000 1.008 269 I CA -2.014 59.131 61.300 -0.258 0.000 1.104 269 I CB 2.408 40.275 38.000 -0.222 0.000 1.264 269 I HN 0.430 nan 8.210 nan 0.000 0.438 270 P HA -0.005 nan 4.420 nan 0.000 0.272 270 P C 0.338 177.403 177.300 -0.391 0.000 1.230 270 P CA -0.014 62.856 63.100 -0.384 0.000 0.788 270 P CB 0.699 32.293 31.700 -0.178 0.000 0.949 271 W N 0.686 121.792 121.300 -0.324 0.000 2.350 271 W HA -0.208 4.451 4.660 -0.001 0.000 0.289 271 W C 2.766 179.038 176.519 -0.411 0.000 1.215 271 W CA 1.232 58.226 57.345 -0.585 0.000 1.236 271 W CB -0.942 27.878 29.460 -1.067 0.000 1.130 271 W HN 0.402 nan 8.180 nan 0.000 0.541 272 S N 0.428 116.143 115.700 0.025 0.000 2.400 272 S HA -0.253 4.216 4.470 -0.001 0.000 0.232 272 S C 1.257 175.905 174.600 0.080 0.000 1.025 272 S CA 1.748 60.046 58.200 0.163 0.000 0.993 272 S CB -0.908 62.389 63.200 0.162 0.000 0.808 272 S HN 0.452 nan 8.310 nan 0.000 0.478 273 N N 0.593 119.279 118.700 -0.024 0.000 2.395 273 N HA 0.138 4.877 4.740 -0.001 0.000 0.175 273 N C 1.540 176.984 175.510 -0.111 0.000 1.029 273 N CA 0.755 53.775 53.050 -0.051 0.000 0.897 273 N CB -0.089 38.354 38.487 -0.073 0.000 0.991 273 N HN 0.195 nan 8.380 nan 0.000 0.441 274 V N 0.519 120.296 119.914 -0.228 0.000 2.261 274 V HA -0.169 3.950 4.120 -0.001 0.000 0.246 274 V C 0.429 176.270 176.094 -0.422 0.000 1.047 274 V CA 1.447 63.493 62.300 -0.424 0.000 1.015 274 V CB -0.430 30.990 31.823 -0.672 0.000 0.642 274 V HN 0.235 nan 8.190 nan 0.000 0.446 275 F N 0.432 120.400 119.950 0.031 0.000 2.894 275 F HA 0.315 4.841 4.527 -0.001 0.000 0.310 275 F C 1.717 177.592 175.800 0.125 0.000 1.204 275 F CA -0.339 57.713 58.000 0.087 0.000 1.290 275 F CB -0.561 38.539 39.000 0.167 0.000 1.317 275 F HN -0.091 nan 8.300 nan 0.000 0.545 276 S N -0.191 115.612 115.700 0.172 0.000 2.383 276 S HA -0.138 4.331 4.470 -0.001 0.000 0.227 276 S C 1.317 176.004 174.600 0.145 0.000 1.026 276 S CA 1.268 59.546 58.200 0.130 0.000 0.981 276 S CB -0.026 63.212 63.200 0.062 0.000 0.818 276 S HN 0.451 nan 8.310 nan 0.000 0.472 277 D N 0.038 120.540 120.400 0.170 0.000 2.340 277 D HA 0.079 4.718 4.640 -0.001 0.000 0.217 277 D C 0.242 176.678 176.300 0.227 0.000 1.081 277 D CA 0.279 54.377 54.000 0.163 0.000 0.842 277 D CB 0.084 40.970 40.800 0.143 0.000 0.934 277 D HN 0.423 nan 8.370 nan 0.000 0.511 278 H N 0.248 119.403 119.070 0.141 0.000 2.877 278 H HA 0.355 4.911 4.556 -0.001 0.000 0.347 278 H C -1.295 174.089 175.328 0.094 0.000 1.042 278 H CA -0.289 55.832 56.048 0.122 0.000 1.276 278 H CB 1.492 31.354 29.762 0.167 0.000 1.681 278 H HN -0.244 nan 8.280 nan 0.000 0.521 279 S N 5.389 120.854 115.700 -0.392 0.000 2.532 279 S HA 0.580 5.049 4.470 -0.001 0.000 0.301 279 S C -0.368 173.994 174.600 -0.397 0.000 1.083 279 S CA -0.839 57.200 58.200 -0.270 0.000 1.025 279 S CB 1.939 65.061 63.200 -0.129 0.000 1.056 279 S HN 0.460 nan 8.310 nan 0.000 0.494 280 L N 2.477 123.548 121.223 -0.254 0.000 2.381 280 L HA 0.481 4.820 4.340 -0.001 0.000 0.268 280 L C 1.342 178.126 176.870 -0.144 0.000 0.997 280 L CA -0.829 53.886 54.840 -0.207 0.000 0.818 280 L CB 2.153 44.096 42.059 -0.193 0.000 1.310 280 L HN 0.802 nan 8.230 nan 0.000 0.416 281 K N 0.036 120.370 120.400 -0.110 0.000 2.283 281 K HA -0.089 4.230 4.320 -0.001 0.000 0.202 281 K C -0.168 176.386 176.600 -0.076 0.000 1.048 281 K CA 1.271 57.509 56.287 -0.082 0.000 0.948 281 K CB 0.001 32.459 32.500 -0.070 0.000 0.742 281 K HN 0.674 nan 8.250 nan 0.000 0.458 282 D N 0.248 120.599 120.400 -0.081 0.000 3.010 282 D HA 0.267 4.906 4.640 -0.001 0.000 0.347 282 D C 0.776 176.987 176.300 -0.148 0.000 1.340 282 D CA -0.353 53.608 54.000 -0.065 0.000 0.858 282 D CB 1.081 41.877 40.800 -0.007 0.000 1.111 282 D HN 0.150 nan 8.370 nan 0.000 0.482 283 A N 1.904 124.559 122.820 -0.275 0.000 1.908 283 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 283 A C 2.096 179.248 177.584 -0.718 0.000 1.181 283 A CA 1.873 53.516 52.037 -0.657 0.000 0.627 283 A CB -0.441 18.245 19.000 -0.524 0.000 0.818 283 A HN 0.460 nan 8.150 nan 0.000 0.445 284 K N -0.527 119.712 120.400 -0.268 0.000 2.148 284 K HA -0.161 4.158 4.320 -0.001 0.000 0.204 284 K C 1.501 178.095 176.600 -0.010 0.000 1.050 284 K CA 1.716 57.961 56.287 -0.069 0.000 0.942 284 K CB -0.245 32.272 32.500 0.028 0.000 0.724 284 K HN 0.328 nan 8.250 nan 0.000 0.446 285 E N 1.417 121.614 120.200 -0.004 0.000 2.047 285 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 285 E C 2.118 178.747 176.600 0.049 0.000 0.987 285 E CA 1.606 58.088 56.400 0.137 0.000 0.799 285 E CB -0.349 29.467 29.700 0.194 0.000 0.752 285 E HN 0.489 nan 8.360 nan 0.000 0.449 286 A N 0.140 122.856 122.820 -0.174 0.000 1.933 286 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 286 A C 1.725 179.105 177.584 -0.340 0.000 1.175 286 A CA 1.316 53.058 52.037 -0.492 0.000 0.628 286 A CB -0.729 17.921 19.000 -0.583 0.000 0.814 286 A HN 0.262 nan 8.150 nan 0.000 0.444 287 Y N -0.198 119.936 120.300 -0.277 0.000 2.314 287 Y HA -0.083 4.466 4.550 -0.001 0.000 0.293 287 Y C 2.123 177.969 175.900 -0.089 0.000 1.129 287 Y CA 0.482 58.423 58.100 -0.265 0.000 1.201 287 Y CB -1.148 37.331 38.460 0.031 0.000 0.999 287 Y HN 0.520 nan 8.280 nan 0.000 0.541 288 D N -0.090 120.412 120.400 0.169 0.000 2.078 288 D HA -0.182 4.458 4.640 -0.001 0.000 0.193 288 D C 2.211 178.570 176.300 0.098 0.000 0.990 288 D CA 1.042 55.170 54.000 0.213 0.000 0.827 288 D CB -0.223 40.777 40.800 0.333 0.000 0.975 288 D HN 0.098 nan 8.370 nan 0.000 0.451 289 L N 0.258 121.357 121.223 -0.206 0.000 2.012 289 L HA -0.098 4.242 4.340 -0.001 0.000 0.210 289 L C 2.150 178.934 176.870 -0.142 0.000 1.073 289 L CA 1.541 56.102 54.840 -0.465 0.000 0.748 289 L CB -1.128 40.394 42.059 -0.896 0.000 0.891 289 L HN 0.277 nan 8.230 nan 0.000 0.431 290 L N -0.972 120.159 121.223 -0.154 0.000 2.042 290 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 290 L C 2.523 179.314 176.870 -0.131 0.000 1.076 290 L CA 2.155 56.844 54.840 -0.252 0.000 0.749 290 L CB -0.977 40.608 42.059 -0.791 0.000 0.893 290 L HN 0.331 nan 8.230 nan 0.000 0.432 291 S N -0.554 115.162 115.700 0.026 0.000 2.368 291 S HA -0.141 4.329 4.470 -0.001 0.000 0.225 291 S C 2.063 176.755 174.600 0.153 0.000 1.030 291 S CA 1.089 59.430 58.200 0.234 0.000 0.999 291 S CB -0.522 62.879 63.200 0.336 0.000 0.844 291 S HN 0.690 nan 8.310 nan 0.000 0.459 292 A N 1.058 123.950 122.820 0.120 0.000 1.972 292 A HA 0.012 4.332 4.320 -0.001 0.000 0.219 292 A C 2.037 179.685 177.584 0.108 0.000 1.169 292 A CA 1.072 53.184 52.037 0.126 0.000 0.635 292 A CB -0.557 18.527 19.000 0.141 0.000 0.810 292 A HN 0.481 nan 8.150 nan 0.000 0.446 293 L N -1.163 120.098 121.223 0.062 0.000 2.131 293 L HA 0.040 4.379 4.340 -0.001 0.000 0.206 293 L C 1.200 178.093 176.870 0.038 0.000 1.087 293 L CA 0.566 55.436 54.840 0.049 0.000 0.767 293 L CB -0.277 41.784 42.059 0.004 0.000 0.917 293 L HN 0.261 nan 8.230 nan 0.000 0.441 294 L N 0.533 121.742 121.223 -0.022 0.000 2.928 294 L HA 0.138 4.478 4.340 -0.001 0.000 0.236 294 L C 0.157 177.106 176.870 0.132 0.000 1.290 294 L CA -0.353 54.412 54.840 -0.126 0.000 1.099 294 L CB -0.185 41.708 42.059 -0.275 0.000 1.437 294 L HN 0.209 nan 8.230 nan 0.000 0.493 295 Q N -0.468 119.460 119.800 0.213 0.000 2.313 295 Q HA -0.012 4.328 4.340 -0.001 0.000 0.266 295 Q C 0.605 176.799 176.000 0.322 0.000 0.989 295 Q CA 0.220 56.160 55.803 0.229 0.000 0.890 295 Q CB 0.868 29.729 28.738 0.206 0.000 1.200 295 Q HN 0.242 nan 8.270 nan 0.000 0.396 296 Y N 1.197 121.649 120.300 0.254 0.000 2.207 296 Y HA -0.200 4.349 4.550 -0.001 0.000 0.287 296 Y C 1.013 176.965 175.900 0.087 0.000 1.156 296 Y CA 0.910 59.099 58.100 0.149 0.000 1.182 296 Y CB 0.170 38.675 38.460 0.074 0.000 0.979 296 Y HN 0.419 nan 8.280 nan 0.000 0.521 297 L N 1.258 122.642 121.223 0.269 0.000 2.260 297 L HA 0.228 4.568 4.340 -0.001 0.000 0.289 297 L C -1.611 175.351 176.870 0.154 0.000 1.057 297 L CA -1.855 53.088 54.840 0.171 0.000 0.811 297 L CB 0.963 43.105 42.059 0.137 0.000 1.184 297 L HN -0.157 nan 8.230 nan 0.000 0.429 298 P HA -0.260 nan 4.420 nan 0.000 0.216 298 P C 1.010 178.381 177.300 0.117 0.000 1.157 298 P CA 1.597 64.770 63.100 0.122 0.000 0.880 298 P CB 0.130 31.889 31.700 0.098 0.000 0.791 299 E N -0.011 120.249 120.200 0.100 0.000 2.338 299 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 299 E C 1.302 177.963 176.600 0.101 0.000 1.007 299 E CA 1.020 57.474 56.400 0.091 0.000 0.849 299 E CB -0.636 29.108 29.700 0.074 0.000 0.774 299 E HN 0.366 nan 8.360 nan 0.000 0.506 300 E N 0.555 120.825 120.200 0.115 0.000 2.474 300 E HA 0.103 4.452 4.350 -0.001 0.000 0.195 300 E C -0.006 176.677 176.600 0.139 0.000 1.039 300 E CA -0.323 56.150 56.400 0.122 0.000 0.881 300 E CB 0.378 30.153 29.700 0.125 0.000 0.970 300 E HN 0.141 nan 8.360 nan 0.000 0.486 301 R N 1.236 121.826 120.500 0.150 0.000 2.442 301 R HA 0.168 4.507 4.340 -0.001 0.000 0.291 301 R C 0.185 176.568 176.300 0.138 0.000 1.069 301 R CA -0.173 56.021 56.100 0.158 0.000 1.022 301 R CB 0.590 31.001 30.300 0.184 0.000 0.976 301 R HN 0.083 nan 8.270 nan 0.000 0.443 302 M N 3.149 122.830 119.600 0.134 0.000 2.252 302 M HA 0.001 4.480 4.480 -0.001 0.000 0.348 302 M C -0.423 175.948 176.300 0.118 0.000 1.334 302 M CA 0.845 56.224 55.300 0.131 0.000 1.071 302 M CB 0.392 33.077 32.600 0.143 0.000 1.763 302 M HN 0.317 nan 8.290 nan 0.000 0.452 303 K N 5.983 126.454 120.400 0.119 0.000 2.185 303 K HA 0.240 4.560 4.320 -0.001 0.000 0.271 303 K C -1.971 174.664 176.600 0.059 0.000 1.013 303 K CA -1.621 54.730 56.287 0.107 0.000 0.943 303 K CB 0.572 33.149 32.500 0.128 0.000 0.998 303 K HN 0.414 nan 8.250 nan 0.000 0.468 304 P HA -0.236 nan 4.420 nan 0.000 0.219 304 P C 0.580 177.749 177.300 -0.217 0.000 1.161 304 P CA 1.713 64.683 63.100 -0.216 0.000 0.909 304 P CB 0.009 31.442 31.700 -0.446 0.000 0.793 305 Y N -1.194 119.120 120.300 0.023 0.000 2.439 305 Y HA -0.101 4.448 4.550 -0.001 0.000 0.292 305 Y C 2.521 178.455 175.900 0.056 0.000 1.130 305 Y CA 0.988 59.096 58.100 0.015 0.000 1.254 305 Y CB -0.805 37.656 38.460 0.001 0.000 1.000 305 Y HN 0.019 nan 8.280 nan 0.000 0.554 306 E N 0.185 120.506 120.200 0.201 0.000 2.076 306 E HA -0.073 4.276 4.350 -0.001 0.000 0.190 306 E C 2.368 179.103 176.600 0.225 0.000 0.979 306 E CA 1.083 57.598 56.400 0.191 0.000 0.807 306 E CB -0.324 29.475 29.700 0.166 0.000 0.761 306 E HN 0.271 nan 8.360 nan 0.000 0.454 307 A N 0.675 123.609 122.820 0.190 0.000 1.908 307 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 307 A C 2.191 180.002 177.584 0.378 0.000 1.181 307 A CA 1.443 53.632 52.037 0.253 0.000 0.627 307 A CB -0.847 18.235 19.000 0.138 0.000 0.818 307 A HN 0.338 nan 8.150 nan 0.000 0.445 308 L N -0.990 120.333 121.223 0.167 0.000 2.265 308 L HA -0.203 4.136 4.340 -0.001 0.000 0.215 308 L C 1.863 179.025 176.870 0.487 0.000 1.117 308 L CA 0.729 55.625 54.840 0.094 0.000 0.782 308 L CB -0.495 41.475 42.059 -0.148 0.000 0.914 308 L HN 0.496 nan 8.230 nan 0.000 0.441 309 C N -2.111 117.447 119.300 0.430 0.000 2.791 309 C HA 0.096 4.555 4.460 -0.001 0.000 0.270 309 C C 1.373 176.607 174.990 0.407 0.000 1.257 309 C CA -0.755 58.504 59.018 0.401 0.000 1.699 309 C CB -1.334 26.555 27.740 0.250 0.000 1.904 309 C HN 0.348 nan 8.230 nan 0.000 0.603 310 H N 2.128 121.438 119.070 0.400 0.000 2.871 310 H HA 0.037 4.593 4.556 -0.001 0.000 0.355 310 H C -1.619 173.875 175.328 0.275 0.000 1.092 310 H CA -0.482 55.744 56.048 0.295 0.000 1.420 310 H CB 1.073 30.992 29.762 0.262 0.000 1.400 310 H HN 0.018 nan 8.280 nan 0.000 0.604 311 P HA -0.192 nan 4.420 nan 0.000 0.217 311 P C 1.185 178.622 177.300 0.228 0.000 1.148 311 P CA 1.202 64.368 63.100 0.109 0.000 0.828 311 P CB -0.266 31.403 31.700 -0.050 0.000 0.783 312 Y N -0.504 119.934 120.300 0.230 0.000 2.241 312 Y HA -0.197 4.352 4.550 -0.001 0.000 0.286 312 Y C 1.419 177.191 175.900 -0.214 0.000 1.166 312 Y CA 1.526 59.556 58.100 -0.117 0.000 1.203 312 Y CB -0.849 37.371 38.460 -0.400 0.000 0.977 312 Y HN -0.118 nan 8.280 nan 0.000 0.529 313 F N -0.453 119.589 119.950 0.154 0.000 2.727 313 F HA 0.105 4.631 4.527 -0.001 0.000 0.302 313 F C 1.744 177.579 175.800 0.057 0.000 1.097 313 F CA -0.150 57.865 58.000 0.025 0.000 1.330 313 F CB -0.343 38.797 39.000 0.234 0.000 1.084 313 F HN -0.048 nan 8.300 nan 0.000 0.578 314 D N 1.013 121.557 120.400 0.240 0.000 2.149 314 D HA -0.223 4.417 4.640 -0.001 0.000 0.198 314 D C 2.162 178.571 176.300 0.181 0.000 0.990 314 D CA 1.601 55.755 54.000 0.258 0.000 0.839 314 D CB -0.212 40.670 40.800 0.136 0.000 0.948 314 D HN 0.544 nan 8.370 nan 0.000 0.460 315 E N 0.557 120.785 120.200 0.047 0.000 2.268 315 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 315 E C 2.072 178.654 176.600 -0.030 0.000 0.995 315 E CA 0.416 56.812 56.400 -0.007 0.000 0.836 315 E CB -0.435 29.227 29.700 -0.064 0.000 0.763 315 E HN 0.275 nan 8.360 nan 0.000 0.491 316 L N 0.721 121.905 121.223 -0.065 0.000 2.265 316 L HA -0.130 4.209 4.340 -0.001 0.000 0.215 316 L C 2.252 179.046 176.870 -0.126 0.000 1.117 316 L CA 0.912 55.671 54.840 -0.135 0.000 0.782 316 L CB -0.662 41.227 42.059 -0.283 0.000 0.914 316 L HN 0.330 nan 8.230 nan 0.000 0.441 317 H N -1.301 117.760 119.070 -0.016 0.000 2.482 317 H HA 0.010 4.565 4.556 -0.001 0.000 0.286 317 H C 0.595 175.854 175.328 -0.116 0.000 1.017 317 H CA 0.213 56.163 56.048 -0.163 0.000 1.322 317 H CB 0.097 29.755 29.762 -0.173 0.000 1.426 317 H HN 0.232 nan 8.280 nan 0.000 0.546 318 D N 2.593 123.015 120.400 0.036 0.000 2.401 318 D HA -0.023 4.616 4.640 -0.001 0.000 0.254 318 D C -1.364 174.925 176.300 -0.018 0.000 1.192 318 D CA -1.525 52.477 54.000 0.002 0.000 0.885 318 D CB 1.691 42.488 40.800 -0.005 0.000 1.147 318 D HN 0.137 nan 8.370 nan 0.000 0.478 319 P HA -0.092 nan 4.420 nan 0.000 0.225 319 P C 0.875 178.161 177.300 -0.023 0.000 1.148 319 P CA 0.544 63.630 63.100 -0.023 0.000 0.779 319 P CB 0.206 31.892 31.700 -0.023 0.000 0.780 320 A N -0.380 122.425 122.820 -0.024 0.000 2.066 320 A HA 0.008 4.328 4.320 -0.001 0.000 0.218 320 A C 1.228 178.793 177.584 -0.033 0.000 1.157 320 A CA 0.821 52.842 52.037 -0.026 0.000 0.670 320 A CB -1.444 17.541 19.000 -0.025 0.000 0.804 320 A HN 0.172 nan 8.150 nan 0.000 0.453 321 T N 2.093 116.625 114.554 -0.037 0.000 2.870 321 T HA 0.372 4.721 4.350 -0.001 0.000 0.300 321 T C 0.022 174.691 174.700 -0.051 0.000 0.989 321 T CA 0.223 62.294 62.100 -0.049 0.000 1.139 321 T CB 0.493 69.327 68.868 -0.057 0.000 0.920 321 T HN 0.269 nan 8.240 nan 0.000 0.537 322 K N 2.253 122.618 120.400 -0.059 0.000 2.439 322 K HA 0.515 4.834 4.320 -0.001 0.000 0.260 322 K C -0.216 176.339 176.600 -0.075 0.000 1.032 322 K CA -0.896 55.356 56.287 -0.058 0.000 0.882 322 K CB 1.723 34.195 32.500 -0.046 0.000 1.420 322 K HN 0.357 nan 8.250 nan 0.000 0.455 323 L N 1.505 122.684 121.223 -0.073 0.000 2.475 323 L HA 0.146 4.486 4.340 -0.001 0.000 0.253 323 L C -1.270 175.554 176.870 -0.076 0.000 1.198 323 L CA -1.587 53.199 54.840 -0.089 0.000 0.814 323 L CB 0.143 42.154 42.059 -0.081 0.000 1.134 323 L HN 0.347 nan 8.230 nan 0.000 0.478 324 P HA -0.133 nan 4.420 nan 0.000 0.221 324 P C 0.174 177.452 177.300 -0.036 0.000 1.145 324 P CA 1.100 64.164 63.100 -0.061 0.000 0.795 324 P CB -0.050 31.616 31.700 -0.056 0.000 0.775 325 N N -1.749 116.931 118.700 -0.032 0.000 2.279 325 N HA 0.050 4.789 4.740 -0.001 0.000 0.226 325 N C 0.268 175.763 175.510 -0.025 0.000 1.126 325 N CA -0.388 52.649 53.050 -0.022 0.000 0.846 325 N CB -1.265 37.214 38.487 -0.015 0.000 1.050 325 N HN -0.126 nan 8.380 nan 0.000 0.502 326 N N -1.026 117.655 118.700 -0.032 0.000 2.778 326 N HA -0.244 4.495 4.740 -0.001 0.000 0.249 326 N C -0.236 175.256 175.510 -0.029 0.000 1.069 326 N CA 1.438 54.469 53.050 -0.031 0.000 0.831 326 N CB -1.546 36.925 38.487 -0.026 0.000 1.142 326 N HN 0.783 nan 8.380 nan 0.000 0.573 327 K N 0.195 120.577 120.400 -0.030 0.000 2.168 327 K HA 0.328 4.647 4.320 -0.001 0.000 0.258 327 K C 0.250 176.830 176.600 -0.033 0.000 1.010 327 K CA 0.247 56.517 56.287 -0.028 0.000 0.929 327 K CB 0.212 32.697 32.500 -0.024 0.000 0.998 327 K HN 0.275 nan 8.250 nan 0.000 0.479 328 D N 0.559 120.942 120.400 -0.028 0.000 2.378 328 D HA 0.137 4.776 4.640 -0.001 0.000 0.238 328 D C 0.474 176.751 176.300 -0.037 0.000 1.180 328 D CA -0.029 53.954 54.000 -0.029 0.000 0.895 328 D CB 0.470 41.258 40.800 -0.020 0.000 1.192 328 D HN 0.453 nan 8.370 nan 0.000 0.438 329 L N 2.327 123.526 121.223 -0.040 0.000 2.456 329 L HA 0.155 4.494 4.340 -0.001 0.000 0.272 329 L C -1.708 175.134 176.870 -0.048 0.000 1.189 329 L CA -1.530 53.276 54.840 -0.057 0.000 0.846 329 L CB -0.090 41.932 42.059 -0.061 0.000 1.111 329 L HN 0.175 nan 8.230 nan 0.000 0.475 330 P HA -0.053 nan 4.420 nan 0.000 0.263 330 P C 0.284 177.551 177.300 -0.054 0.000 1.175 330 P CA 0.194 63.261 63.100 -0.055 0.000 0.761 330 P CB 0.530 32.193 31.700 -0.062 0.000 0.794 331 E N 1.736 121.912 120.200 -0.039 0.000 2.095 331 E HA -0.254 4.095 4.350 -0.001 0.000 0.212 331 E C 0.812 177.388 176.600 -0.040 0.000 1.044 331 E CA 1.844 58.227 56.400 -0.028 0.000 0.857 331 E CB -0.195 29.487 29.700 -0.031 0.000 0.764 331 E HN 0.555 nan 8.360 nan 0.000 0.462 332 D N 0.039 120.386 120.400 -0.088 0.000 2.349 332 D HA -0.021 4.618 4.640 -0.001 0.000 0.224 332 D C 1.710 177.883 176.300 -0.212 0.000 1.029 332 D CA 0.013 53.930 54.000 -0.140 0.000 0.879 332 D CB 0.006 40.697 40.800 -0.183 0.000 0.906 332 D HN 0.028 nan 8.370 nan 0.000 0.528 333 L N -0.216 120.878 121.223 -0.214 0.000 2.064 333 L HA -0.224 4.115 4.340 -0.001 0.000 0.216 333 L C 1.141 177.670 176.870 -0.569 0.000 1.077 333 L CA 1.752 56.356 54.840 -0.393 0.000 0.766 333 L CB -0.290 41.469 42.059 -0.500 0.000 0.890 333 L HN -0.042 nan 8.230 nan 0.000 0.435 334 F N -1.509 118.369 119.950 -0.120 0.000 2.654 334 F HA 0.320 4.846 4.527 -0.001 0.000 0.303 334 F C 1.013 176.778 175.800 -0.058 0.000 1.099 334 F CA -0.429 57.562 58.000 -0.015 0.000 1.270 334 F CB -0.134 38.950 39.000 0.140 0.000 1.024 334 F HN -0.133 nan 8.300 nan 0.000 0.548 335 R N 1.398 121.835 120.500 -0.105 0.000 2.325 335 R HA 0.265 4.605 4.340 -0.001 0.000 0.323 335 R C -1.218 174.939 176.300 -0.239 0.000 1.177 335 R CA -0.149 55.906 56.100 -0.076 0.000 1.018 335 R CB -0.327 29.920 30.300 -0.088 0.000 1.070 335 R HN -0.038 nan 8.270 nan 0.000 0.495 336 F N 4.391 124.379 119.950 0.064 0.000 2.404 336 F HA 0.288 4.815 4.527 -0.001 0.000 0.339 336 F C 0.528 176.353 175.800 0.042 0.000 1.105 336 F CA -0.711 57.328 58.000 0.065 0.000 1.087 336 F CB 1.055 40.120 39.000 0.108 0.000 1.143 336 F HN 0.189 nan 8.300 nan 0.000 0.491 337 L N 4.784 126.132 121.223 0.207 0.000 2.452 337 L HA 0.140 4.479 4.340 -0.001 0.000 0.267 337 L C -1.395 175.563 176.870 0.146 0.000 1.188 337 L CA -1.597 53.328 54.840 0.142 0.000 0.821 337 L CB 0.262 42.408 42.059 0.144 0.000 1.102 337 L HN 0.426 nan 8.230 nan 0.000 0.470 338 P HA -0.155 nan 4.420 nan 0.000 0.216 338 P C 0.810 178.148 177.300 0.062 0.000 1.150 338 P CA 1.420 64.562 63.100 0.071 0.000 0.843 338 P CB -0.016 31.718 31.700 0.055 0.000 0.787 339 N N -0.010 118.737 118.700 0.079 0.000 2.069 339 N HA -0.216 4.523 4.740 -0.001 0.000 0.196 339 N C 1.615 177.166 175.510 0.070 0.000 1.024 339 N CA 1.637 54.734 53.050 0.078 0.000 0.869 339 N CB -0.684 37.865 38.487 0.103 0.000 1.035 339 N HN 0.390 nan 8.380 nan 0.000 0.434 340 E N 0.297 120.558 120.200 0.103 0.000 2.051 340 E HA -0.013 4.336 4.350 -0.001 0.000 0.189 340 E C 2.038 178.559 176.600 -0.132 0.000 0.979 340 E CA 0.648 57.076 56.400 0.047 0.000 0.803 340 E CB -0.104 29.755 29.700 0.266 0.000 0.761 340 E HN 0.370 nan 8.360 nan 0.000 0.451 341 I N 1.850 122.390 120.570 -0.051 0.000 2.208 341 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 341 I C 2.955 179.012 176.117 -0.101 0.000 1.097 341 I CA 1.757 62.997 61.300 -0.100 0.000 1.363 341 I CB -0.735 37.253 38.000 -0.020 0.000 1.051 341 I HN 0.192 nan 8.210 nan 0.000 0.413 342 E N 0.529 120.697 120.200 -0.052 0.000 2.160 342 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 342 E C 2.107 178.671 176.600 -0.060 0.000 0.991 342 E CA 2.014 58.390 56.400 -0.039 0.000 0.810 342 E CB -0.987 28.708 29.700 -0.009 0.000 0.742 342 E HN 0.420 nan 8.360 nan 0.000 0.466 343 V N 0.127 119.983 119.914 -0.096 0.000 3.354 343 V HA 0.162 4.281 4.120 -0.001 0.000 0.258 343 V C 1.438 177.436 176.094 -0.160 0.000 1.159 343 V CA 0.276 62.518 62.300 -0.098 0.000 1.125 343 V CB -0.387 31.396 31.823 -0.066 0.000 0.774 343 V HN 0.490 nan 8.190 nan 0.000 0.464 344 M N 1.296 120.743 119.600 -0.255 0.000 2.248 344 M HA 0.148 4.627 4.480 -0.001 0.000 0.337 344 M C 0.996 177.217 176.300 -0.131 0.000 1.121 344 M CA 0.351 55.489 55.300 -0.271 0.000 1.155 344 M CB 0.772 33.170 32.600 -0.336 0.000 1.514 344 M HN 0.426 nan 8.290 nan 0.000 0.452 345 S N 1.492 117.140 115.700 -0.086 0.000 2.617 345 S HA 0.110 4.579 4.470 -0.001 0.000 0.259 345 S C 0.864 175.434 174.600 -0.050 0.000 1.301 345 S CA -0.660 57.514 58.200 -0.043 0.000 0.984 345 S CB 0.720 63.914 63.200 -0.011 0.000 0.954 345 S HN 0.664 nan 8.310 nan 0.000 0.572 346 E N 1.027 121.208 120.200 -0.031 0.000 2.047 346 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 346 E C 2.436 179.018 176.600 -0.031 0.000 0.987 346 E CA 1.592 57.974 56.400 -0.031 0.000 0.799 346 E CB -1.267 28.421 29.700 -0.020 0.000 0.752 346 E HN 0.792 nan 8.360 nan 0.000 0.449 347 A N 1.345 124.154 122.820 -0.018 0.000 1.940 347 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 347 A C 2.154 179.732 177.584 -0.011 0.000 1.176 347 A CA 1.750 53.781 52.037 -0.010 0.000 0.631 347 A CB -0.548 18.456 19.000 0.006 0.000 0.814 347 A HN 0.243 nan 8.150 nan 0.000 0.446 348 Q N -0.803 118.987 119.800 -0.018 0.000 2.119 348 Q HA -0.112 4.227 4.340 -0.001 0.000 0.201 348 Q C 2.497 178.448 176.000 -0.082 0.000 0.972 348 Q CA 1.945 57.731 55.803 -0.029 0.000 0.847 348 Q CB -0.313 28.397 28.738 -0.046 0.000 0.903 348 Q HN 0.708 nan 8.270 nan 0.000 0.433 349 K N 0.685 121.028 120.400 -0.096 0.000 2.148 349 K HA 0.069 4.388 4.320 -0.001 0.000 0.204 349 K C 1.993 178.554 176.600 -0.066 0.000 1.050 349 K CA 1.223 57.449 56.287 -0.103 0.000 0.942 349 K CB -0.902 31.546 32.500 -0.085 0.000 0.724 349 K HN 0.326 nan 8.250 nan 0.000 0.446 350 A N 1.097 123.887 122.820 -0.051 0.000 1.873 350 A HA -0.092 4.227 4.320 -0.001 0.000 0.215 350 A C 2.344 179.891 177.584 -0.062 0.000 1.186 350 A CA 2.265 54.273 52.037 -0.049 0.000 0.616 350 A CB -0.302 18.673 19.000 -0.042 0.000 0.823 350 A HN 0.517 nan 8.150 nan 0.000 0.442 351 K N -0.454 119.915 120.400 -0.051 0.000 2.076 351 K HA 0.147 4.466 4.320 -0.001 0.000 0.204 351 K C 1.605 178.206 176.600 0.001 0.000 1.051 351 K CA 1.236 57.480 56.287 -0.072 0.000 0.949 351 K CB -0.268 32.235 32.500 0.005 0.000 0.726 351 K HN 0.431 nan 8.250 nan 0.000 0.443 352 L N -0.338 120.931 121.223 0.076 0.000 2.463 352 L HA 0.208 4.548 4.340 -0.001 0.000 0.219 352 L C 0.249 177.231 176.870 0.186 0.000 1.088 352 L CA -0.315 54.662 54.840 0.229 0.000 0.849 352 L CB 0.598 42.652 42.059 -0.008 0.000 1.012 352 L HN -0.119 nan 8.230 nan 0.000 0.468 353 V N 0.000 119.933 119.914 0.031 0.000 2.409 353 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 353 V CA 0.000 62.340 62.300 0.066 0.000 1.235 353 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 353 V HN 0.000 nan 8.190 nan 0.000 0.556