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 2woo_1_D DATA FIRST_RESID 7 DATA SEQUENCE PGTLENLLEQ TSLKWIFVGG KGGVGKTTTS CSLAIQMSKV RSSVLLISTD DATA SEQUENCE PAHNLSDAFG TKFGKDARKV PGFDNLSAME IDPNLSIQEM TEQAXXXXXX DATA SEQUENCE XXLSGMMQDL AFTIPGIDEA LAFAEILKQI KSMEFDCVIF DTAPTGHTLR DATA SEQUENCE FLNFPTVLEK ALGKLGGLSS RFGPMINQMG SIMGXXXXXQ DLFGKMESMR DATA SEQUENCE ANISEVNKQF KNPDLTTFVC VCISEFLSLY ETERMIQELT SYEIDTHNIV DATA SEQUENCE VNQLLLDPNT TCPQCMARRK MQQKYLAQIE ELYEDFHVVK VPQVPAEVRG DATA SEQUENCE TEALKSFSEM LVKPYV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.400 177.300 0.167 0.000 1.155 7 P CA 0.000 63.137 63.100 0.061 0.000 0.800 7 P CB 0.000 31.735 31.700 0.058 0.000 0.726 8 G N 0.539 109.412 108.800 0.121 0.000 2.991 8 G HA2 0.413 4.368 3.960 -0.008 0.000 0.262 8 G HA3 0.413 4.368 3.960 -0.008 0.000 0.262 8 G C -0.101 174.876 174.900 0.128 0.000 0.765 8 G CA 0.539 45.719 45.100 0.133 0.000 2.051 8 G HN 0.514 nan 8.290 nan 0.000 0.602 9 T N 0.295 114.950 114.554 0.167 0.000 2.957 9 T HA 0.205 4.550 4.350 -0.008 0.000 0.336 9 T C 0.535 175.253 174.700 0.031 0.000 1.462 9 T CA -0.690 61.461 62.100 0.085 0.000 1.073 9 T CB 0.863 69.770 68.868 0.065 0.000 1.319 9 T HN 0.049 nan 8.240 nan 0.000 0.485 10 L N 2.826 124.037 121.223 -0.020 0.000 2.713 10 L HA 0.179 4.514 4.340 -0.008 0.000 0.245 10 L C 1.928 178.743 176.870 -0.093 0.000 1.169 10 L CA 0.294 55.084 54.840 -0.084 0.000 0.962 10 L CB -0.192 41.829 42.059 -0.062 0.000 1.161 10 L HN 0.736 nan 8.230 nan 0.000 0.427 11 E N 1.417 121.577 120.200 -0.068 0.000 2.085 11 E HA -0.251 4.094 4.350 -0.008 0.000 0.194 11 E C 1.723 178.284 176.600 -0.065 0.000 0.994 11 E CA 1.751 58.126 56.400 -0.042 0.000 0.801 11 E CB 0.054 29.752 29.700 -0.003 0.000 0.743 11 E HN 0.695 nan 8.360 nan 0.000 0.453 12 N N -0.667 117.952 118.700 -0.135 0.000 2.585 12 N HA -0.157 4.578 4.740 -0.008 0.000 0.188 12 N C 1.147 176.629 175.510 -0.048 0.000 1.102 12 N CA 0.698 53.683 53.050 -0.107 0.000 0.920 12 N CB -0.003 38.343 38.487 -0.235 0.000 0.963 12 N HN 0.105 nan 8.380 nan 0.000 0.447 13 L N -0.025 121.156 121.223 -0.070 0.000 2.253 13 L HA 0.257 4.592 4.340 -0.008 0.000 0.205 13 L C 1.961 178.814 176.870 -0.029 0.000 1.078 13 L CA 0.793 55.608 54.840 -0.041 0.000 0.805 13 L CB -0.577 41.438 42.059 -0.074 0.000 0.963 13 L HN 0.239 nan 8.230 nan 0.000 0.459 14 L N -0.877 120.326 121.223 -0.033 0.000 2.141 14 L HA -0.151 4.184 4.340 -0.008 0.000 0.209 14 L C 2.414 179.277 176.870 -0.013 0.000 1.094 14 L CA 1.025 55.852 54.840 -0.023 0.000 0.763 14 L CB -0.387 41.661 42.059 -0.019 0.000 0.908 14 L HN 0.361 nan 8.230 nan 0.000 0.437 15 E N 0.643 120.838 120.200 -0.009 0.000 2.046 15 E HA -0.203 4.142 4.350 -0.008 0.000 0.190 15 E C 1.248 177.850 176.600 0.004 0.000 0.982 15 E CA 0.340 56.739 56.400 -0.001 0.000 0.800 15 E CB 0.181 29.884 29.700 0.004 0.000 0.756 15 E HN 0.347 nan 8.360 nan 0.000 0.449 16 Q N 1.414 121.220 119.800 0.010 0.000 2.337 16 Q HA -0.019 4.316 4.340 -0.008 0.000 0.255 16 Q C 0.460 176.466 176.000 0.010 0.000 1.205 16 Q CA 0.247 56.061 55.803 0.018 0.000 0.902 16 Q CB 0.401 29.164 28.738 0.041 0.000 1.433 16 Q HN 0.251 nan 8.270 nan 0.000 0.471 17 T N -1.735 112.821 114.554 0.003 0.000 3.113 17 T HA -0.051 4.294 4.350 -0.008 0.000 0.256 17 T C 1.534 176.228 174.700 -0.010 0.000 1.131 17 T CA 0.706 62.802 62.100 -0.007 0.000 1.074 17 T CB 0.121 68.984 68.868 -0.009 0.000 0.944 17 T HN 0.485 nan 8.240 nan 0.000 0.516 18 S N 1.094 116.795 115.700 0.003 0.000 2.453 18 S HA 0.156 4.621 4.470 -0.008 0.000 0.231 18 S C 0.718 175.321 174.600 0.005 0.000 1.005 18 S CA -0.341 57.862 58.200 0.006 0.000 0.949 18 S CB -0.717 62.497 63.200 0.023 0.000 0.774 18 S HN 0.305 nan 8.310 nan 0.000 0.510 19 L N 2.651 123.883 121.223 0.016 0.000 2.601 19 L HA 0.173 4.508 4.340 -0.008 0.000 0.277 19 L C 1.212 178.052 176.870 -0.050 0.000 1.219 19 L CA 0.795 55.650 54.840 0.025 0.000 0.915 19 L CB 0.050 42.131 42.059 0.036 0.000 1.160 19 L HN 0.247 nan 8.230 nan 0.000 0.494 20 K N 2.962 123.309 120.400 -0.089 0.000 2.387 20 K HA 0.151 4.466 4.320 -0.008 0.000 0.197 20 K C -0.473 175.848 176.600 -0.464 0.000 1.127 20 K CA 0.203 56.266 56.287 -0.373 0.000 0.950 20 K CB 0.667 32.767 32.500 -0.667 0.000 1.017 20 K HN 0.395 nan 8.250 nan 0.000 0.519 21 W N 1.750 123.139 121.300 0.148 0.000 2.600 21 W HA 0.487 5.140 4.660 -0.012 0.000 0.325 21 W C -0.818 175.752 176.519 0.085 0.000 1.034 21 W CA -0.752 56.684 57.345 0.151 0.000 1.226 21 W CB 0.955 30.614 29.460 0.330 0.000 1.379 21 W HN -0.155 nan 8.180 nan 0.000 0.466 22 I N 3.777 124.440 120.570 0.155 0.000 2.439 22 I HA 0.281 4.446 4.170 -0.008 0.000 0.285 22 I C -0.806 175.256 176.117 -0.091 0.000 1.021 22 I CA -0.754 60.583 61.300 0.060 0.000 1.091 22 I CB 1.046 39.033 38.000 -0.022 0.000 1.242 22 I HN 0.068 nan 8.210 nan 0.000 0.439 23 F N 5.908 125.803 119.950 -0.091 0.000 2.404 23 F HA 0.499 5.016 4.527 -0.016 0.000 0.345 23 F C 0.250 175.610 175.800 -0.732 0.000 1.110 23 F CA -0.673 57.140 58.000 -0.312 0.000 1.130 23 F CB 1.721 40.533 39.000 -0.312 0.000 1.129 23 F HN 0.152 nan 8.300 nan 0.000 0.500 24 V N 3.271 122.938 119.914 -0.411 0.000 2.540 24 V HA 0.983 5.098 4.120 -0.008 0.000 0.302 24 V C -0.584 175.303 176.094 -0.345 0.000 1.035 24 V CA -0.078 61.925 62.300 -0.496 0.000 0.873 24 V CB 1.225 32.890 31.823 -0.263 0.000 0.992 24 V HN 0.850 nan 8.190 nan 0.000 0.428 25 G N 3.160 111.780 108.800 -0.299 0.000 2.692 25 G HA2 0.848 4.803 3.960 -0.008 0.000 0.291 25 G HA3 0.848 4.803 3.960 -0.008 0.000 0.291 25 G C -0.516 174.444 174.900 0.100 0.000 1.423 25 G CA -0.351 44.766 45.100 0.029 0.000 0.843 25 G HN 1.660 nan 8.290 nan 0.000 0.486 26 G N 0.157 109.003 108.800 0.077 0.000 2.503 26 G HA2 0.428 4.383 3.960 -0.008 0.000 0.305 26 G HA3 0.428 4.383 3.960 -0.008 0.000 0.305 26 G C -1.047 173.865 174.900 0.019 0.000 1.575 26 G CA -0.937 44.189 45.100 0.043 0.000 0.890 26 G HN 0.440 nan 8.290 nan 0.000 0.612 27 K N 1.681 122.082 120.400 0.001 0.000 2.250 27 K HA 0.256 4.571 4.320 -0.008 0.000 0.277 27 K C 1.387 177.984 176.600 -0.004 0.000 1.091 27 K CA 0.450 56.734 56.287 -0.006 0.000 1.046 27 K CB 0.162 32.649 32.500 -0.022 0.000 0.982 27 K HN 1.074 nan 8.250 nan 0.000 0.429 28 G N 0.928 109.729 108.800 0.000 0.000 2.996 28 G HA2 0.033 3.988 3.960 -0.008 0.000 0.224 28 G HA3 0.033 3.988 3.960 -0.008 0.000 0.224 28 G C 0.910 175.807 174.900 -0.005 0.000 1.104 28 G CA 0.420 45.519 45.100 -0.002 0.000 0.874 28 G HN 0.856 nan 8.290 nan 0.000 0.508 29 G N -1.498 107.296 108.800 -0.009 0.000 2.138 29 G HA2 0.074 4.029 3.960 -0.008 0.000 0.193 29 G HA3 0.074 4.029 3.960 -0.008 0.000 0.193 29 G C 0.582 175.475 174.900 -0.012 0.000 0.998 29 G CA 0.686 45.780 45.100 -0.010 0.000 0.668 29 G HN 2.367 nan 8.290 nan 0.000 0.516 30 V N -3.396 116.510 119.914 -0.014 0.000 3.111 30 V HA 0.692 4.807 4.120 -0.008 0.000 0.343 30 V C 1.450 177.537 176.094 -0.013 0.000 1.417 30 V CA 0.770 63.064 62.300 -0.010 0.000 1.142 30 V CB 0.111 31.929 31.823 -0.007 0.000 1.114 30 V HN 2.104 nan 8.190 nan 0.000 0.520 31 G N 1.599 110.381 108.800 -0.031 0.000 2.221 31 G HA2 -0.337 3.618 3.960 -0.008 0.000 0.265 31 G HA3 -0.337 3.618 3.960 -0.008 0.000 0.265 31 G C 0.966 175.838 174.900 -0.047 0.000 1.041 31 G CA 0.852 45.920 45.100 -0.052 0.000 0.807 31 G HN 0.611 nan 8.290 nan 0.000 0.502 32 K N -0.284 120.091 120.400 -0.040 0.000 2.026 32 K HA -0.103 4.212 4.320 -0.008 0.000 0.208 32 K C 2.407 178.969 176.600 -0.064 0.000 1.048 32 K CA 2.177 58.440 56.287 -0.041 0.000 0.929 32 K CB -0.519 31.962 32.500 -0.031 0.000 0.713 32 K HN 0.395 nan 8.250 nan 0.000 0.439 33 T N 0.688 115.195 114.554 -0.077 0.000 2.708 33 T HA -0.103 4.242 4.350 -0.008 0.000 0.266 33 T C 1.833 176.450 174.700 -0.139 0.000 1.037 33 T CA 1.983 64.023 62.100 -0.100 0.000 1.146 33 T CB -0.426 68.384 68.868 -0.097 0.000 0.865 33 T HN 0.369 nan 8.240 nan 0.000 0.435 34 T N 1.756 116.205 114.554 -0.176 0.000 2.665 34 T HA -0.154 4.191 4.350 -0.008 0.000 0.268 34 T C 2.239 176.873 174.700 -0.111 0.000 1.035 34 T CA 1.825 63.774 62.100 -0.251 0.000 1.151 34 T CB -0.744 67.865 68.868 -0.432 0.000 0.862 34 T HN 0.401 nan 8.240 nan 0.000 0.438 35 T N 1.685 116.220 114.554 -0.032 0.000 2.746 35 T HA -0.095 4.250 4.350 -0.008 0.000 0.267 35 T C 2.434 177.118 174.700 -0.026 0.000 1.039 35 T CA 1.450 63.570 62.100 0.032 0.000 1.142 35 T CB -0.409 68.472 68.868 0.022 0.000 0.866 35 T HN 0.325 nan 8.240 nan 0.000 0.444 36 S N 0.630 116.287 115.700 -0.072 0.000 2.359 36 S HA -0.146 4.319 4.470 -0.008 0.000 0.224 36 S C 2.485 177.028 174.600 -0.095 0.000 1.035 36 S CA 1.204 59.345 58.200 -0.099 0.000 1.018 36 S CB -0.686 62.444 63.200 -0.116 0.000 0.876 36 S HN 0.600 nan 8.310 nan 0.000 0.448 37 C N 1.495 120.737 119.300 -0.096 0.000 2.442 37 C HA -0.046 4.409 4.460 -0.008 0.000 0.279 37 C C 3.068 178.037 174.990 -0.036 0.000 1.237 37 C CA 0.954 59.924 59.018 -0.080 0.000 1.722 37 C CB -1.530 26.075 27.740 -0.226 0.000 2.056 37 C HN 0.559 nan 8.230 nan 0.000 0.469 38 S N 1.033 116.735 115.700 0.003 0.000 2.387 38 S HA -0.210 4.255 4.470 -0.008 0.000 0.230 38 S C 1.662 176.276 174.600 0.023 0.000 1.035 38 S CA 1.633 59.880 58.200 0.078 0.000 1.014 38 S CB -0.500 62.832 63.200 0.219 0.000 0.836 38 S HN 0.564 nan 8.310 nan 0.000 0.466 39 L N 1.380 122.594 121.223 -0.016 0.000 2.179 39 L HA 0.215 4.550 4.340 -0.008 0.000 0.208 39 L C 2.221 179.046 176.870 -0.075 0.000 1.096 39 L CA 1.427 56.239 54.840 -0.046 0.000 0.779 39 L CB -0.863 41.155 42.059 -0.067 0.000 0.922 39 L HN 0.209 nan 8.230 nan 0.000 0.443 40 A N -0.130 122.630 122.820 -0.099 0.000 1.897 40 A HA -0.087 4.228 4.320 -0.008 0.000 0.215 40 A C 2.207 179.692 177.584 -0.165 0.000 1.181 40 A CA 1.733 53.681 52.037 -0.149 0.000 0.620 40 A CB -0.718 18.173 19.000 -0.181 0.000 0.821 40 A HN 0.467 nan 8.150 nan 0.000 0.443 41 I N -0.488 119.992 120.570 -0.149 0.000 2.099 41 I HA -0.303 3.862 4.170 -0.008 0.000 0.239 41 I C 2.684 178.781 176.117 -0.033 0.000 1.066 41 I CA 1.382 62.588 61.300 -0.157 0.000 1.324 41 I CB -0.469 37.515 38.000 -0.027 0.000 1.037 41 I HN 0.301 nan 8.210 nan 0.000 0.401 42 Q N -0.170 119.628 119.800 -0.003 0.000 2.181 42 Q HA -0.249 4.086 4.340 -0.008 0.000 0.205 42 Q C 2.147 178.140 176.000 -0.012 0.000 0.980 42 Q CA 1.751 57.560 55.803 0.009 0.000 0.862 42 Q CB -0.413 28.326 28.738 0.002 0.000 0.905 42 Q HN 0.456 nan 8.270 nan 0.000 0.429 43 M N 0.272 119.847 119.600 -0.043 0.000 2.254 43 M HA -0.098 4.377 4.480 -0.008 0.000 0.265 43 M C 2.033 178.308 176.300 -0.042 0.000 1.066 43 M CA 1.388 56.657 55.300 -0.050 0.000 1.123 43 M CB -0.162 32.390 32.600 -0.079 0.000 1.388 43 M HN 0.183 nan 8.290 nan 0.000 0.425 44 S N -0.702 114.968 115.700 -0.050 0.000 2.447 44 S HA -0.116 4.349 4.470 -0.008 0.000 0.233 44 S C 1.825 176.440 174.600 0.025 0.000 1.006 44 S CA 0.917 59.101 58.200 -0.027 0.000 0.957 44 S CB -0.593 62.569 63.200 -0.063 0.000 0.773 44 S HN 0.555 nan 8.310 nan 0.000 0.507 45 K N 0.175 120.597 120.400 0.036 0.000 2.365 45 K HA 0.176 4.491 4.320 -0.008 0.000 0.199 45 K C 1.199 177.815 176.600 0.026 0.000 1.045 45 K CA 0.857 57.173 56.287 0.049 0.000 0.962 45 K CB 0.063 32.596 32.500 0.055 0.000 0.759 45 K HN 0.347 nan 8.250 nan 0.000 0.469 46 V N 0.972 120.892 119.914 0.010 0.000 3.252 46 V HA 0.166 4.281 4.120 -0.008 0.000 0.320 46 V C -0.962 175.129 176.094 -0.005 0.000 1.459 46 V CA -0.282 62.020 62.300 0.003 0.000 1.095 46 V CB 0.034 31.857 31.823 -0.001 0.000 0.997 46 V HN 0.091 nan 8.190 nan 0.000 0.469 47 R N -0.463 120.034 120.500 -0.005 0.000 2.836 47 R HA 0.457 4.792 4.340 -0.008 0.000 0.269 47 R C 1.183 177.480 176.300 -0.004 0.000 1.010 47 R CA 0.343 56.436 56.100 -0.011 0.000 0.930 47 R CB 1.440 31.726 30.300 -0.024 0.000 1.218 47 R HN 0.180 nan 8.270 nan 0.000 0.473 48 S N -0.428 115.267 115.700 -0.008 0.000 2.357 48 S HA 0.015 4.480 4.470 -0.008 0.000 0.221 48 S C 0.674 175.277 174.600 0.006 0.000 1.031 48 S CA 0.743 58.939 58.200 -0.006 0.000 0.982 48 S CB 0.100 63.288 63.200 -0.020 0.000 0.853 48 S HN 0.406 nan 8.310 nan 0.000 0.458 49 S N 0.230 115.942 115.700 0.020 0.000 2.736 49 S HA 0.653 5.118 4.470 -0.008 0.000 0.285 49 S C -1.334 173.360 174.600 0.156 0.000 1.163 49 S CA -0.646 57.607 58.200 0.088 0.000 1.025 49 S CB 1.585 64.799 63.200 0.023 0.000 1.030 49 S HN 0.303 nan 8.310 nan 0.000 0.486 50 V N 5.217 125.198 119.914 0.111 0.000 2.555 50 V HA 0.652 4.767 4.120 -0.008 0.000 0.302 50 V C -0.670 175.273 176.094 -0.253 0.000 1.038 50 V CA -0.790 61.476 62.300 -0.057 0.000 0.887 50 V CB 1.662 33.413 31.823 -0.120 0.000 0.991 50 V HN 0.741 nan 8.190 nan 0.000 0.434 51 L N 5.660 126.545 121.223 -0.563 0.000 2.346 51 L HA 0.742 5.077 4.340 -0.008 0.000 0.276 51 L C -1.071 175.421 176.870 -0.630 0.000 1.006 51 L CA -0.485 53.821 54.840 -0.891 0.000 0.817 51 L CB 1.643 42.711 42.059 -1.652 0.000 1.272 51 L HN 0.623 nan 8.230 nan 0.000 0.421 52 L N 6.755 127.642 121.223 -0.560 0.000 2.324 52 L HA 0.605 4.940 4.340 -0.008 0.000 0.274 52 L C -0.996 175.585 176.870 -0.480 0.000 1.012 52 L CA -0.063 54.495 54.840 -0.471 0.000 0.859 52 L CB 1.002 42.843 42.059 -0.363 0.000 1.224 52 L HN 0.703 nan 8.230 nan 0.000 0.429 53 I N 3.344 123.604 120.570 -0.516 0.000 2.460 53 I HA 0.699 4.864 4.170 -0.008 0.000 0.298 53 I C -0.766 175.169 176.117 -0.303 0.000 0.989 53 I CA -0.043 60.998 61.300 -0.432 0.000 1.173 53 I CB 1.836 39.530 38.000 -0.510 0.000 1.338 53 I HN 0.674 nan 8.210 nan 0.000 0.456 54 S N 3.239 118.818 115.700 -0.201 0.000 2.538 54 S HA 0.436 4.901 4.470 -0.008 0.000 0.288 54 S C 0.238 174.807 174.600 -0.052 0.000 1.108 54 S CA -0.079 58.051 58.200 -0.116 0.000 0.971 54 S CB 1.482 64.616 63.200 -0.110 0.000 1.041 54 S HN 0.778 nan 8.310 nan 0.000 0.483 55 T N -0.107 114.456 114.554 0.014 0.000 3.092 55 T HA 0.232 4.577 4.350 -0.008 0.000 0.258 55 T C 0.097 174.843 174.700 0.077 0.000 1.031 55 T CA -0.285 61.868 62.100 0.087 0.000 0.925 55 T CB -0.175 68.815 68.868 0.204 0.000 1.036 55 T HN 0.521 nan 8.240 nan 0.000 0.544 56 D N 3.128 123.548 120.400 0.033 0.000 2.346 56 D HA 0.167 4.802 4.640 -0.008 0.000 0.260 56 D C -1.573 174.748 176.300 0.034 0.000 1.252 56 D CA -2.146 51.877 54.000 0.037 0.000 0.895 56 D CB 1.781 42.592 40.800 0.018 0.000 1.097 56 D HN 0.069 nan 8.370 nan 0.000 0.489 57 P HA -0.037 nan 4.420 nan 0.000 0.220 57 P C 0.686 178.101 177.300 0.192 0.000 1.148 57 P CA 0.696 63.866 63.100 0.117 0.000 0.803 57 P CB 0.123 31.889 31.700 0.109 0.000 0.782 58 A N -0.684 122.214 122.820 0.129 0.000 2.247 58 A HA -0.157 4.158 4.320 -0.008 0.000 0.205 58 A C 0.408 178.112 177.584 0.200 0.000 1.261 58 A CA 0.230 52.347 52.037 0.135 0.000 0.853 58 A CB -1.800 17.245 19.000 0.074 0.000 0.793 58 A HN 0.333 nan 8.150 nan 0.000 0.487 59 H N -0.241 118.857 119.070 0.046 0.000 2.529 59 H HA -0.197 4.354 4.556 -0.009 0.000 0.319 59 H C 1.141 176.507 175.328 0.064 0.000 1.072 59 H CA 0.584 56.670 56.048 0.064 0.000 1.126 59 H CB -1.031 28.768 29.762 0.063 0.000 1.474 59 H HN 0.935 nan 8.280 nan 0.000 0.406 60 N N 0.587 119.344 118.700 0.094 0.000 2.364 60 N HA -0.119 4.616 4.740 -0.008 0.000 0.183 60 N C 1.825 177.367 175.510 0.052 0.000 1.022 60 N CA 0.831 53.911 53.050 0.051 0.000 0.883 60 N CB -0.253 38.240 38.487 0.009 0.000 0.965 60 N HN 0.346 nan 8.380 nan 0.000 0.438 61 L N 0.977 122.250 121.223 0.084 0.000 2.095 61 L HA 0.089 4.424 4.340 -0.008 0.000 0.204 61 L C 2.328 179.420 176.870 0.370 0.000 1.080 61 L CA 1.044 55.973 54.840 0.149 0.000 0.759 61 L CB -0.877 41.226 42.059 0.072 0.000 0.914 61 L HN 0.071 nan 8.230 nan 0.000 0.439 62 S N -0.229 115.697 115.700 0.377 0.000 2.354 62 S HA -0.210 4.255 4.470 -0.008 0.000 0.219 62 S C 1.534 176.245 174.600 0.185 0.000 1.035 62 S CA 1.547 59.936 58.200 0.316 0.000 1.037 62 S CB -0.507 62.836 63.200 0.238 0.000 0.956 62 S HN 0.446 nan 8.310 nan 0.000 0.428 63 D N 1.362 121.836 120.400 0.124 0.000 2.280 63 D HA -0.063 4.572 4.640 -0.008 0.000 0.206 63 D C 1.749 178.059 176.300 0.017 0.000 0.988 63 D CA 1.093 55.127 54.000 0.056 0.000 0.886 63 D CB -0.226 40.596 40.800 0.036 0.000 0.914 63 D HN 0.426 nan 8.370 nan 0.000 0.473 64 A N -1.011 121.812 122.820 0.005 0.000 1.943 64 A HA 0.059 4.374 4.320 -0.008 0.000 0.213 64 A C 1.579 179.056 177.584 -0.179 0.000 1.181 64 A CA 0.329 52.277 52.037 -0.148 0.000 0.653 64 A CB -0.275 18.556 19.000 -0.282 0.000 0.833 64 A HN 0.147 nan 8.150 nan 0.000 0.451 65 F N -0.923 119.093 119.950 0.110 0.000 2.698 65 F HA 0.328 4.853 4.527 -0.003 0.000 0.295 65 F C 2.078 177.915 175.800 0.062 0.000 1.124 65 F CA 0.668 58.748 58.000 0.133 0.000 1.426 65 F CB 0.436 39.607 39.000 0.286 0.000 1.120 65 F HN 0.393 nan 8.300 nan 0.000 0.583 66 G N -0.399 108.505 108.800 0.172 0.000 2.358 66 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.224 66 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.224 66 G C 0.722 175.623 174.900 0.002 0.000 1.073 66 G CA 0.258 45.402 45.100 0.073 0.000 0.635 66 G HN 0.261 nan 8.290 nan 0.000 0.509 67 T N 2.635 117.158 114.554 -0.053 0.000 2.748 67 T HA 0.494 4.839 4.350 -0.008 0.000 0.304 67 T C 0.215 174.674 174.700 -0.401 0.000 1.041 67 T CA 0.166 62.090 62.100 -0.295 0.000 1.033 67 T CB 1.194 69.725 68.868 -0.562 0.000 0.995 67 T HN 0.222 nan 8.240 nan 0.000 0.536 68 K N 1.070 121.224 120.400 -0.410 0.000 2.213 68 K HA 0.476 4.791 4.320 -0.008 0.000 0.270 68 K C -1.153 175.205 176.600 -0.403 0.000 1.002 68 K CA -0.279 55.846 56.287 -0.270 0.000 0.868 68 K CB 0.778 33.218 32.500 -0.101 0.000 1.093 68 K HN 0.409 nan 8.250 nan 0.000 0.454 69 F N -0.286 119.718 119.950 0.090 0.000 2.541 69 F HA 0.667 5.188 4.527 -0.009 0.000 0.331 69 F C 1.083 176.923 175.800 0.066 0.000 1.057 69 F CA -0.480 57.547 58.000 0.045 0.000 0.975 69 F CB 2.031 41.032 39.000 0.002 0.000 1.246 69 F HN 0.588 nan 8.300 nan 0.000 0.484 70 G N 0.002 108.952 108.800 0.250 0.000 2.815 70 G HA2 0.321 4.276 3.960 -0.008 0.000 0.305 70 G HA3 0.321 4.276 3.960 -0.008 0.000 0.305 70 G C -0.680 174.276 174.900 0.093 0.000 1.277 70 G CA -0.872 44.324 45.100 0.159 0.000 0.795 70 G HN 0.611 nan 8.290 nan 0.000 0.528 71 K N -0.379 120.070 120.400 0.082 0.000 2.665 71 K HA 0.118 4.433 4.320 -0.008 0.000 0.196 71 K C -0.619 176.014 176.600 0.054 0.000 1.021 71 K CA 0.798 57.120 56.287 0.059 0.000 1.066 71 K CB -0.432 32.106 32.500 0.063 0.000 0.849 71 K HN 0.416 nan 8.250 nan 0.000 0.500 72 D N -0.405 120.031 120.400 0.060 0.000 2.736 72 D HA 0.254 4.889 4.640 -0.008 0.000 0.223 72 D C -1.205 175.132 176.300 0.062 0.000 1.231 72 D CA -0.840 53.194 54.000 0.057 0.000 0.818 72 D CB 1.007 41.843 40.800 0.060 0.000 1.587 72 D HN 0.084 nan 8.370 nan 0.000 0.463 73 A N 1.788 124.644 122.820 0.059 0.000 2.545 73 A HA 0.399 4.714 4.320 -0.008 0.000 0.253 73 A C 0.052 177.688 177.584 0.086 0.000 1.074 73 A CA 0.010 52.081 52.037 0.057 0.000 0.760 73 A CB -0.242 18.840 19.000 0.136 0.000 1.005 73 A HN 0.426 nan 8.150 nan 0.000 0.506 74 R N 2.821 123.380 120.500 0.098 0.000 2.439 74 R HA 0.256 4.591 4.340 -0.008 0.000 0.310 74 R C -0.476 175.899 176.300 0.124 0.000 0.955 74 R CA -0.886 55.297 56.100 0.139 0.000 0.853 74 R CB 1.651 32.081 30.300 0.217 0.000 1.171 74 R HN 0.661 nan 8.270 nan 0.000 0.449 75 K N 1.710 122.165 120.400 0.092 0.000 2.569 75 K HA -0.037 4.278 4.320 -0.008 0.000 0.280 75 K C -0.094 176.564 176.600 0.097 0.000 0.984 75 K CA 0.399 56.729 56.287 0.072 0.000 1.064 75 K CB 0.601 33.140 32.500 0.065 0.000 0.866 75 K HN 0.272 nan 8.250 nan 0.000 0.492 76 V N 6.476 126.415 119.914 0.042 0.000 2.432 76 V HA 0.077 4.192 4.120 -0.008 0.000 0.271 76 V C -1.994 174.169 176.094 0.116 0.000 1.046 76 V CA -1.800 60.521 62.300 0.035 0.000 0.945 76 V CB 0.983 32.633 31.823 -0.287 0.000 0.992 76 V HN 0.596 nan 8.190 nan 0.000 0.471 77 P HA 0.182 nan 4.420 nan 0.000 0.256 77 P C 0.841 178.192 177.300 0.085 0.000 1.189 77 P CA 1.225 64.365 63.100 0.067 0.000 0.808 77 P CB 0.145 31.866 31.700 0.035 0.000 0.793 78 G N 1.604 110.400 108.800 -0.006 0.000 2.227 78 G HA2 -0.138 3.817 3.960 -0.008 0.000 0.168 78 G HA3 -0.138 3.817 3.960 -0.008 0.000 0.168 78 G C -0.295 174.232 174.900 -0.622 0.000 1.006 78 G CA -0.652 44.282 45.100 -0.277 0.000 0.684 78 G HN 0.392 nan 8.290 nan 0.000 0.489 79 F N -0.097 119.843 119.950 -0.016 0.000 2.599 79 F HA 0.608 5.131 4.527 -0.006 0.000 0.311 79 F C 0.787 176.578 175.800 -0.015 0.000 1.076 79 F CA -0.508 57.483 58.000 -0.015 0.000 0.937 79 F CB 1.691 40.672 39.000 -0.031 0.000 1.282 79 F HN -0.043 nan 8.300 nan 0.000 0.460 80 D N 0.796 121.298 120.400 0.171 0.000 2.106 80 D HA -0.133 4.502 4.640 -0.008 0.000 0.203 80 D C 1.260 177.614 176.300 0.091 0.000 0.977 80 D CA 1.881 55.937 54.000 0.094 0.000 0.844 80 D CB 0.057 40.895 40.800 0.063 0.000 1.002 80 D HN 0.549 nan 8.370 nan 0.000 0.461 81 N N -0.023 118.735 118.700 0.096 0.000 2.205 81 N HA 0.064 4.799 4.740 -0.008 0.000 0.201 81 N C -0.091 175.450 175.510 0.053 0.000 1.128 81 N CA -0.308 52.782 53.050 0.067 0.000 0.867 81 N CB -0.019 38.498 38.487 0.049 0.000 0.996 81 N HN 0.185 nan 8.380 nan 0.000 0.503 82 L N 1.255 122.489 121.223 0.018 0.000 2.260 82 L HA 0.497 4.832 4.340 -0.008 0.000 0.289 82 L C -0.574 176.228 176.870 -0.114 0.000 1.057 82 L CA -0.105 54.666 54.840 -0.115 0.000 0.811 82 L CB 1.025 42.891 42.059 -0.322 0.000 1.184 82 L HN -0.031 nan 8.230 nan 0.000 0.429 83 S N 3.481 119.099 115.700 -0.136 0.000 2.607 83 S HA 0.961 5.426 4.470 -0.008 0.000 0.303 83 S C -0.714 173.664 174.600 -0.370 0.000 1.086 83 S CA -0.419 57.692 58.200 -0.148 0.000 0.995 83 S CB 1.820 65.052 63.200 0.053 0.000 1.084 83 S HN 0.904 nan 8.310 nan 0.000 0.507 84 A N 2.360 124.927 122.820 -0.423 0.000 2.455 84 A HA 0.812 5.127 4.320 -0.008 0.000 0.300 84 A C -0.722 176.547 177.584 -0.526 0.000 1.040 84 A CA -0.843 50.792 52.037 -0.670 0.000 0.697 84 A CB 1.122 19.383 19.000 -1.231 0.000 1.265 84 A HN 0.911 nan 8.150 nan 0.000 0.407 85 M N 0.607 119.957 119.600 -0.417 0.000 2.572 85 M HA 0.839 5.314 4.480 -0.008 0.000 0.299 85 M C -1.087 175.094 176.300 -0.198 0.000 1.205 85 M CA -0.358 54.811 55.300 -0.219 0.000 0.876 85 M CB 2.321 34.840 32.600 -0.135 0.000 1.728 85 M HN 0.573 nan 8.290 nan 0.000 0.458 86 E N 2.365 122.505 120.200 -0.100 0.000 2.325 86 E HA 0.468 4.813 4.350 -0.008 0.000 0.248 86 E C -1.963 174.570 176.600 -0.112 0.000 0.912 86 E CA -0.522 55.795 56.400 -0.138 0.000 0.782 86 E CB 1.652 31.249 29.700 -0.173 0.000 1.264 86 E HN 0.654 nan 8.360 nan 0.000 0.417 87 I N 2.952 123.486 120.570 -0.060 0.000 2.493 87 I HA 0.351 4.516 4.170 -0.008 0.000 0.298 87 I C -0.896 175.248 176.117 0.045 0.000 0.998 87 I CA -0.792 60.516 61.300 0.014 0.000 1.137 87 I CB 1.830 39.868 38.000 0.063 0.000 1.310 87 I HN 0.542 nan 8.210 nan 0.000 0.445 88 D N 8.300 128.740 120.400 0.066 0.000 2.344 88 D HA 0.438 5.073 4.640 -0.008 0.000 0.239 88 D C -2.071 174.276 176.300 0.078 0.000 1.064 88 D CA -2.151 51.901 54.000 0.086 0.000 0.829 88 D CB 2.591 43.448 40.800 0.095 0.000 1.129 88 D HN 0.156 nan 8.370 nan 0.000 0.506 89 P HA -0.075 nan 4.420 nan 0.000 0.215 89 P C 0.893 178.173 177.300 -0.034 0.000 1.157 89 P CA 0.812 63.904 63.100 -0.012 0.000 0.863 89 P CB 0.336 31.990 31.700 -0.077 0.000 0.787 90 N N -0.670 118.029 118.700 -0.002 0.000 2.258 90 N HA -0.138 4.597 4.740 -0.008 0.000 0.187 90 N C 1.642 177.155 175.510 0.006 0.000 1.012 90 N CA 1.074 54.124 53.050 -0.000 0.000 0.870 90 N CB -0.906 37.595 38.487 0.022 0.000 0.977 90 N HN 0.223 nan 8.380 nan 0.000 0.434 91 L N -0.501 120.734 121.223 0.021 0.000 2.049 91 L HA 0.033 4.368 4.340 -0.008 0.000 0.203 91 L C 2.097 178.975 176.870 0.012 0.000 1.074 91 L CA 0.742 55.597 54.840 0.025 0.000 0.749 91 L CB -0.675 41.412 42.059 0.046 0.000 0.907 91 L HN 0.012 nan 8.230 nan 0.000 0.439 92 S N 0.341 116.047 115.700 0.010 0.000 2.440 92 S HA -0.131 4.334 4.470 -0.008 0.000 0.240 92 S C 1.914 176.498 174.600 -0.027 0.000 1.014 92 S CA 1.198 59.397 58.200 -0.002 0.000 0.980 92 S CB -0.318 62.883 63.200 0.002 0.000 0.775 92 S HN 0.260 nan 8.310 nan 0.000 0.499 93 I N 1.622 122.167 120.570 -0.041 0.000 2.162 93 I HA -0.243 3.922 4.170 -0.008 0.000 0.238 93 I C 2.789 178.892 176.117 -0.024 0.000 1.076 93 I CA 1.414 62.684 61.300 -0.050 0.000 1.353 93 I CB -0.552 37.412 38.000 -0.059 0.000 1.063 93 I HN 0.404 nan 8.210 nan 0.000 0.408 94 Q N 1.100 120.893 119.800 -0.012 0.000 2.291 94 Q HA -0.194 4.141 4.340 -0.008 0.000 0.205 94 Q C 1.671 177.672 176.000 0.001 0.000 0.970 94 Q CA 1.349 57.150 55.803 -0.002 0.000 0.876 94 Q CB -0.344 28.396 28.738 0.004 0.000 0.935 94 Q HN 0.538 nan 8.270 nan 0.000 0.455 95 E N 1.248 121.450 120.200 0.002 0.000 2.047 95 E HA -0.171 4.174 4.350 -0.008 0.000 0.191 95 E C 2.147 178.749 176.600 0.003 0.000 0.987 95 E CA 1.779 58.182 56.400 0.007 0.000 0.799 95 E CB -0.174 29.533 29.700 0.012 0.000 0.752 95 E HN 0.693 nan 8.360 nan 0.000 0.449 96 M N 0.105 119.702 119.600 -0.004 0.000 2.349 96 M HA 0.006 4.481 4.480 -0.008 0.000 0.266 96 M C 2.297 178.593 176.300 -0.006 0.000 1.076 96 M CA 1.715 57.011 55.300 -0.007 0.000 1.126 96 M CB -0.428 32.162 32.600 -0.017 0.000 1.392 96 M HN -0.053 nan 8.290 nan 0.000 0.440 97 T N -0.025 114.525 114.554 -0.007 0.000 2.770 97 T HA -0.109 4.236 4.350 -0.008 0.000 0.258 97 T C 1.757 176.458 174.700 0.002 0.000 1.039 97 T CA 1.323 63.421 62.100 -0.003 0.000 1.143 97 T CB -0.812 68.054 68.868 -0.003 0.000 0.866 97 T HN 0.745 nan 8.240 nan 0.000 0.428 98 E N 1.268 121.470 120.200 0.003 0.000 2.209 98 E HA -0.290 4.055 4.350 -0.008 0.000 0.196 98 E C 2.323 178.926 176.600 0.005 0.000 0.993 98 E CA 1.156 57.559 56.400 0.005 0.000 0.819 98 E CB -0.516 29.188 29.700 0.006 0.000 0.745 98 E HN 0.699 nan 8.360 nan 0.000 0.477 99 Q N 1.044 120.847 119.800 0.005 0.000 2.439 99 Q HA -0.044 4.291 4.340 -0.008 0.000 0.211 99 Q C 0.680 176.683 176.000 0.005 0.000 0.978 99 Q CA 0.608 56.414 55.803 0.005 0.000 0.897 99 Q CB 0.004 28.745 28.738 0.005 0.000 0.956 99 Q HN 0.400 nan 8.270 nan 0.000 0.483 110 S N -0.306 115.409 115.700 0.024 0.000 2.497 110 S HA 0.110 4.575 4.470 -0.008 0.000 0.221 110 S C 1.412 176.037 174.600 0.041 0.000 1.037 110 S CA 0.491 58.707 58.200 0.027 0.000 0.920 110 S CB 0.464 63.674 63.200 0.017 0.000 0.800 110 S HN 0.911 nan 8.310 nan 0.000 0.505 111 G N 2.889 111.713 108.800 0.040 0.000 2.586 111 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.218 111 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.218 111 G C 1.423 176.370 174.900 0.078 0.000 1.216 111 G CA 1.665 46.795 45.100 0.050 0.000 0.786 111 G HN 0.511 nan 8.290 nan 0.000 0.583 112 M N 0.119 119.772 119.600 0.088 0.000 2.088 112 M HA -0.137 4.338 4.480 -0.008 0.000 0.256 112 M C 2.630 178.998 176.300 0.114 0.000 1.071 112 M CA 2.292 57.678 55.300 0.143 0.000 1.097 112 M CB -0.490 32.220 32.600 0.184 0.000 1.315 112 M HN 0.381 nan 8.290 nan 0.000 0.406 113 M N 0.001 119.646 119.600 0.073 0.000 2.260 113 M HA -0.302 4.173 4.480 -0.008 0.000 0.261 113 M C 1.961 178.286 176.300 0.042 0.000 1.066 113 M CA 1.819 57.142 55.300 0.038 0.000 1.082 113 M CB -0.238 32.375 32.600 0.021 0.000 1.388 113 M HN 0.348 nan 8.290 nan 0.000 0.419 114 Q N 0.429 120.274 119.800 0.076 0.000 2.046 114 Q HA -0.180 4.155 4.340 -0.008 0.000 0.200 114 Q C 1.298 177.422 176.000 0.206 0.000 0.975 114 Q CA 2.036 57.908 55.803 0.114 0.000 0.836 114 Q CB -0.064 28.738 28.738 0.107 0.000 0.896 114 Q HN 0.617 nan 8.270 nan 0.000 0.428 115 D N 0.462 120.995 120.400 0.221 0.000 2.309 115 D HA -0.137 4.498 4.640 -0.008 0.000 0.212 115 D C 1.494 177.804 176.300 0.018 0.000 0.968 115 D CA 0.701 54.916 54.000 0.358 0.000 0.882 115 D CB 0.050 41.022 40.800 0.286 0.000 0.918 115 D HN 0.173 nan 8.370 nan 0.000 0.503 116 L N -0.115 121.080 121.223 -0.046 0.000 2.249 116 L HA 0.096 4.431 4.340 -0.008 0.000 0.207 116 L C 2.141 178.875 176.870 -0.227 0.000 1.090 116 L CA 0.436 55.166 54.840 -0.182 0.000 0.802 116 L CB -0.080 41.925 42.059 -0.089 0.000 0.947 116 L HN 0.028 nan 8.230 nan 0.000 0.453 117 A N 0.358 123.136 122.820 -0.070 0.000 2.019 117 A HA -0.246 4.069 4.320 -0.008 0.000 0.219 117 A C 1.901 179.489 177.584 0.007 0.000 1.164 117 A CA 1.771 53.800 52.037 -0.012 0.000 0.644 117 A CB -0.649 18.387 19.000 0.059 0.000 0.805 117 A HN 0.612 nan 8.150 nan 0.000 0.449 118 F N 0.065 120.016 119.950 0.001 0.000 2.446 118 F HA 0.054 4.576 4.527 -0.009 0.000 0.292 118 F C 2.110 177.909 175.800 -0.002 0.000 1.096 118 F CA 1.364 59.366 58.000 0.002 0.000 1.438 118 F CB -1.131 37.873 39.000 0.006 0.000 1.107 118 F HN 0.100 nan 8.300 nan 0.000 0.546 119 T N -0.120 113.780 114.554 -1.090 0.000 2.812 119 T HA 0.096 4.441 4.350 -0.008 0.000 0.264 119 T C 0.926 175.455 174.700 -0.285 0.000 1.042 119 T CA 0.715 62.436 62.100 -0.631 0.000 1.140 119 T CB -0.354 68.094 68.868 -0.699 0.000 0.870 119 T HN 0.110 nan 8.240 nan 0.000 0.445 120 I N 4.086 124.498 120.570 -0.264 0.000 2.337 120 I HA 0.335 4.500 4.170 -0.008 0.000 0.285 120 I C -2.660 173.402 176.117 -0.091 0.000 1.041 120 I CA -3.344 57.868 61.300 -0.147 0.000 1.199 120 I CB 0.934 38.851 38.000 -0.137 0.000 1.370 120 I HN 0.048 nan 8.210 nan 0.000 0.470 121 P HA 0.187 nan 4.420 nan 0.000 0.276 121 P C 0.661 177.948 177.300 -0.022 0.000 1.264 121 P CA 0.318 63.406 63.100 -0.019 0.000 0.769 121 P CB 0.979 32.676 31.700 -0.004 0.000 0.840 122 G N 3.659 112.450 108.800 -0.014 0.000 2.165 122 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.226 122 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.226 122 G C 0.463 175.345 174.900 -0.030 0.000 1.035 122 G CA 0.044 45.135 45.100 -0.015 0.000 0.744 122 G HN 0.420 nan 8.290 nan 0.000 0.501 123 I N 0.380 120.926 120.570 -0.040 0.000 2.439 123 I HA 0.098 4.263 4.170 -0.008 0.000 0.251 123 I C 2.203 178.283 176.117 -0.061 0.000 1.139 123 I CA 1.569 62.843 61.300 -0.044 0.000 1.438 123 I CB -0.513 37.457 38.000 -0.050 0.000 1.085 123 I HN 0.230 nan 8.210 nan 0.000 0.427 124 D N 1.244 121.605 120.400 -0.065 0.000 2.117 124 D HA -0.238 4.397 4.640 -0.008 0.000 0.198 124 D C 1.972 178.177 176.300 -0.158 0.000 0.982 124 D CA 1.259 55.208 54.000 -0.086 0.000 0.828 124 D CB -0.710 40.056 40.800 -0.058 0.000 0.967 124 D HN 0.545 nan 8.370 nan 0.000 0.464 125 E N 0.287 120.380 120.200 -0.178 0.000 2.153 125 E HA -0.125 4.220 4.350 -0.008 0.000 0.194 125 E C 1.881 178.172 176.600 -0.515 0.000 0.988 125 E CA 0.934 57.123 56.400 -0.351 0.000 0.811 125 E CB -0.055 29.519 29.700 -0.210 0.000 0.746 125 E HN 0.338 nan 8.360 nan 0.000 0.466 126 A N 0.442 123.139 122.820 -0.204 0.000 1.975 126 A HA 0.018 4.333 4.320 -0.008 0.000 0.215 126 A C 2.060 179.554 177.584 -0.150 0.000 1.170 126 A CA 0.255 52.259 52.037 -0.056 0.000 0.656 126 A CB -0.287 18.773 19.000 0.099 0.000 0.821 126 A HN 0.238 nan 8.150 nan 0.000 0.449 127 L N -0.568 120.570 121.223 -0.141 0.000 2.141 127 L HA -0.165 4.170 4.340 -0.008 0.000 0.209 127 L C 3.049 179.806 176.870 -0.189 0.000 1.094 127 L CA 0.879 55.641 54.840 -0.130 0.000 0.763 127 L CB -0.441 41.567 42.059 -0.085 0.000 0.908 127 L HN 0.450 nan 8.230 nan 0.000 0.437 128 A N 0.270 122.940 122.820 -0.250 0.000 1.841 128 A HA -0.238 4.077 4.320 -0.008 0.000 0.216 128 A C 1.969 179.421 177.584 -0.221 0.000 1.199 128 A CA 1.647 53.537 52.037 -0.245 0.000 0.621 128 A CB -0.975 17.817 19.000 -0.346 0.000 0.835 128 A HN 0.283 nan 8.150 nan 0.000 0.445 129 F N 0.427 120.193 119.950 -0.307 0.000 2.184 129 F HA -0.207 4.315 4.527 -0.008 0.000 0.301 129 F C 2.800 178.039 175.800 -0.936 0.000 1.076 129 F CA 0.514 58.158 58.000 -0.593 0.000 1.295 129 F CB -1.161 37.241 39.000 -0.997 0.000 1.026 129 F HN 0.282 nan 8.300 nan 0.000 0.494 130 A N 0.334 122.685 122.820 -0.781 0.000 1.902 130 A HA -0.234 4.081 4.320 -0.008 0.000 0.217 130 A C 2.223 179.679 177.584 -0.213 0.000 1.181 130 A CA 1.866 53.520 52.037 -0.638 0.000 0.623 130 A CB -0.839 18.005 19.000 -0.261 0.000 0.818 130 A HN 0.557 nan 8.150 nan 0.000 0.443 131 E N -0.650 119.479 120.200 -0.118 0.000 2.112 131 E HA -0.100 4.245 4.350 -0.008 0.000 0.190 131 E C 1.672 178.306 176.600 0.057 0.000 0.979 131 E CA 0.946 57.339 56.400 -0.013 0.000 0.814 131 E CB -0.470 29.225 29.700 -0.009 0.000 0.762 131 E HN 0.373 nan 8.360 nan 0.000 0.460 132 I N 1.375 122.002 120.570 0.095 0.000 2.145 132 I HA -0.282 3.883 4.170 -0.008 0.000 0.244 132 I C 2.456 178.731 176.117 0.264 0.000 1.075 132 I CA 1.113 62.539 61.300 0.210 0.000 1.332 132 I CB -0.539 37.684 38.000 0.372 0.000 1.033 132 I HN 0.226 nan 8.210 nan 0.000 0.410 133 L N 1.050 122.439 121.223 0.278 0.000 2.017 133 L HA -0.238 4.097 4.340 -0.008 0.000 0.208 133 L C 2.612 179.642 176.870 0.267 0.000 1.073 133 L CA 2.149 57.203 54.840 0.356 0.000 0.745 133 L CB -0.850 41.398 42.059 0.315 0.000 0.894 133 L HN 0.393 nan 8.230 nan 0.000 0.432 134 K N -1.137 119.363 120.400 0.168 0.000 2.103 134 K HA -0.251 4.064 4.320 -0.008 0.000 0.207 134 K C 1.897 178.587 176.600 0.151 0.000 1.048 134 K CA 1.947 58.321 56.287 0.145 0.000 0.930 134 K CB -0.558 31.997 32.500 0.091 0.000 0.716 134 K HN 0.509 nan 8.250 nan 0.000 0.444 135 Q N 0.624 120.511 119.800 0.145 0.000 1.993 135 Q HA -0.138 4.197 4.340 -0.008 0.000 0.202 135 Q C 2.271 178.378 176.000 0.177 0.000 0.984 135 Q CA 1.872 57.757 55.803 0.137 0.000 0.837 135 Q CB -0.303 28.507 28.738 0.120 0.000 0.902 135 Q HN 0.283 nan 8.270 nan 0.000 0.423 136 I N 1.211 121.913 120.570 0.221 0.000 2.145 136 I HA -0.350 3.815 4.170 -0.008 0.000 0.244 136 I C 2.239 178.535 176.117 0.299 0.000 1.075 136 I CA 1.513 62.972 61.300 0.265 0.000 1.332 136 I CB -0.305 37.872 38.000 0.295 0.000 1.033 136 I HN 0.098 nan 8.210 nan 0.000 0.410 137 K N 0.273 120.859 120.400 0.310 0.000 2.103 137 K HA -0.174 4.141 4.320 -0.008 0.000 0.207 137 K C 2.339 179.037 176.600 0.163 0.000 1.048 137 K CA 1.899 58.350 56.287 0.273 0.000 0.930 137 K CB -0.673 31.995 32.500 0.280 0.000 0.716 137 K HN 0.546 nan 8.250 nan 0.000 0.444 138 S N 0.805 116.586 115.700 0.136 0.000 2.402 138 S HA -0.091 4.374 4.470 -0.008 0.000 0.229 138 S C 1.990 176.611 174.600 0.035 0.000 1.021 138 S CA 0.835 59.081 58.200 0.077 0.000 0.974 138 S CB -0.269 62.973 63.200 0.070 0.000 0.800 138 S HN 0.221 nan 8.310 nan 0.000 0.484 139 M N 0.929 120.563 119.600 0.057 0.000 2.659 139 M HA 0.170 4.645 4.480 -0.008 0.000 0.243 139 M C -0.123 176.030 176.300 -0.245 0.000 1.111 139 M CA 0.443 55.706 55.300 -0.063 0.000 1.070 139 M CB -0.728 31.923 32.600 0.085 0.000 1.525 139 M HN 0.246 nan 8.290 nan 0.000 0.517 140 E N 0.928 121.082 120.200 -0.076 0.000 2.332 140 E HA -0.203 4.142 4.350 -0.008 0.000 0.162 140 E C -1.006 175.457 176.600 -0.228 0.000 1.637 140 E CA 0.120 56.459 56.400 -0.103 0.000 0.654 140 E CB -1.363 28.271 29.700 -0.109 0.000 1.072 140 E HN 0.319 nan 8.360 nan 0.000 0.336 141 F N 0.317 120.216 119.950 -0.086 0.000 2.379 141 F HA 0.108 4.632 4.527 -0.004 0.000 0.332 141 F C 1.746 177.456 175.800 -0.149 0.000 1.096 141 F CA -0.462 57.469 58.000 -0.115 0.000 1.105 141 F CB 0.869 39.787 39.000 -0.137 0.000 1.189 141 F HN 0.063 nan 8.300 nan 0.000 0.515 142 D N 0.802 121.227 120.400 0.043 0.000 2.144 142 D HA -0.168 4.467 4.640 -0.008 0.000 0.199 142 D C -0.246 176.000 176.300 -0.091 0.000 0.984 142 D CA 1.177 55.153 54.000 -0.040 0.000 0.834 142 D CB 0.258 41.039 40.800 -0.031 0.000 0.955 142 D HN 0.344 nan 8.370 nan 0.000 0.465 143 C N 0.103 119.358 119.300 -0.075 0.000 2.701 143 C HA 0.638 5.093 4.460 -0.008 0.000 0.336 143 C C -1.182 173.688 174.990 -0.201 0.000 1.123 143 C CA -0.855 58.069 59.018 -0.156 0.000 1.326 143 C CB 0.770 28.439 27.740 -0.118 0.000 1.833 143 C HN 0.020 nan 8.230 nan 0.000 0.473 144 V N 7.374 127.125 119.914 -0.271 0.000 2.540 144 V HA 0.758 4.873 4.120 -0.008 0.000 0.302 144 V C -1.129 174.758 176.094 -0.345 0.000 1.035 144 V CA -0.387 61.691 62.300 -0.370 0.000 0.873 144 V CB 1.545 33.116 31.823 -0.420 0.000 0.992 144 V HN 0.764 nan 8.190 nan 0.000 0.428 145 I N 7.600 127.914 120.570 -0.427 0.000 2.312 145 I HA 0.476 4.641 4.170 -0.008 0.000 0.290 145 I C -0.327 175.501 176.117 -0.481 0.000 1.008 145 I CA -0.096 60.994 61.300 -0.350 0.000 1.226 145 I CB 1.054 38.892 38.000 -0.270 0.000 1.371 145 I HN 0.515 nan 8.210 nan 0.000 0.468 146 F N 4.282 123.923 119.950 -0.515 0.000 2.411 146 F HA 0.278 4.796 4.527 -0.014 0.000 0.350 146 F C 0.546 176.146 175.800 -0.333 0.000 1.114 146 F CA -0.573 57.112 58.000 -0.525 0.000 1.135 146 F CB 0.914 39.383 39.000 -0.884 0.000 1.120 146 F HN 0.398 nan 8.300 nan 0.000 0.495 147 D N 2.917 123.262 120.400 -0.091 0.000 2.454 147 D HA 0.194 4.829 4.640 -0.008 0.000 0.225 147 D C -0.089 176.206 176.300 -0.009 0.000 1.081 147 D CA -0.386 53.570 54.000 -0.073 0.000 0.864 147 D CB 0.681 41.417 40.800 -0.106 0.000 1.040 147 D HN 0.534 nan 8.370 nan 0.000 0.517 148 T N 0.794 115.364 114.554 0.027 0.000 2.813 148 T HA 0.542 4.887 4.350 -0.008 0.000 0.297 148 T C 0.767 175.503 174.700 0.060 0.000 1.036 148 T CA -0.897 61.247 62.100 0.073 0.000 1.044 148 T CB 1.267 70.207 68.868 0.120 0.000 0.993 148 T HN 0.403 nan 8.240 nan 0.000 0.535 149 A N 2.135 125.007 122.820 0.087 0.000 2.425 149 A HA 0.469 4.784 4.320 -0.008 0.000 0.242 149 A C -1.369 176.249 177.584 0.055 0.000 1.077 149 A CA -1.358 50.725 52.037 0.076 0.000 0.781 149 A CB -0.400 18.663 19.000 0.104 0.000 1.020 149 A HN 0.743 nan 8.150 nan 0.000 0.494 150 P HA 0.121 nan 4.420 nan 0.000 0.245 150 P C 0.044 177.353 177.300 0.015 0.000 1.203 150 P CA 0.916 64.030 63.100 0.022 0.000 0.792 150 P CB 0.236 31.945 31.700 0.015 0.000 0.997 151 T N -4.852 109.712 114.554 0.017 0.000 2.896 151 T HA 0.657 5.002 4.350 -0.008 0.000 0.297 151 T C 0.391 175.074 174.700 -0.028 0.000 1.108 151 T CA -0.217 61.879 62.100 -0.007 0.000 1.004 151 T CB 1.912 70.777 68.868 -0.004 0.000 1.159 151 T HN 0.215 nan 8.240 nan 0.000 0.499 152 G N 1.148 109.891 108.800 -0.095 0.000 2.512 152 G HA2 -0.166 3.789 3.960 -0.008 0.000 0.254 152 G HA3 -0.166 3.789 3.960 -0.008 0.000 0.254 152 G C -0.586 174.162 174.900 -0.255 0.000 1.199 152 G CA -0.279 44.679 45.100 -0.238 0.000 0.941 152 G HN 1.197 nan 8.290 nan 0.000 0.569 153 H N 2.131 121.232 119.070 0.051 0.000 3.004 153 H HA 0.331 4.883 4.556 -0.006 0.000 0.267 153 H C 1.867 177.228 175.328 0.057 0.000 1.165 153 H CA 0.750 56.824 56.048 0.043 0.000 1.450 153 H CB 0.276 30.078 29.762 0.067 0.000 1.488 153 H HN 0.769 nan 8.280 nan 0.000 0.478 154 T N 0.019 114.632 114.554 0.099 0.000 3.113 154 T HA -0.055 4.290 4.350 -0.008 0.000 0.263 154 T C 1.196 175.958 174.700 0.102 0.000 1.143 154 T CA 0.353 62.510 62.100 0.095 0.000 1.090 154 T CB 0.040 68.952 68.868 0.074 0.000 0.922 154 T HN 0.144 nan 8.240 nan 0.000 0.521 155 L N 0.495 121.764 121.223 0.076 0.000 2.910 155 L HA 0.456 4.791 4.340 -0.008 0.000 0.252 155 L C 1.790 178.720 176.870 0.100 0.000 1.195 155 L CA -0.213 54.643 54.840 0.025 0.000 1.003 155 L CB 0.122 42.114 42.059 -0.113 0.000 1.328 155 L HN 0.072 nan 8.230 nan 0.000 0.540 156 R N -0.825 119.774 120.500 0.164 0.000 2.117 156 R HA -0.216 4.119 4.340 -0.008 0.000 0.243 156 R C 1.915 178.275 176.300 0.100 0.000 1.143 156 R CA 1.711 57.942 56.100 0.218 0.000 0.968 156 R CB -1.005 29.547 30.300 0.421 0.000 0.863 156 R HN 0.197 nan 8.270 nan 0.000 0.444 157 F N 1.188 120.954 119.950 -0.307 0.000 2.075 157 F HA -0.046 4.476 4.527 -0.007 0.000 0.297 157 F C 1.788 177.437 175.800 -0.251 0.000 1.113 157 F CA 1.430 59.078 58.000 -0.588 0.000 1.218 157 F CB -0.114 38.470 39.000 -0.693 0.000 0.984 157 F HN -0.120 nan 8.300 nan 0.000 0.472 158 L N -0.017 121.049 121.223 -0.262 0.000 2.353 158 L HA -0.207 4.128 4.340 -0.008 0.000 0.220 158 L C 1.479 178.174 176.870 -0.290 0.000 1.133 158 L CA 1.210 55.748 54.840 -0.504 0.000 0.798 158 L CB -0.707 40.987 42.059 -0.607 0.000 0.922 158 L HN 0.194 nan 8.230 nan 0.000 0.445 159 N N -0.326 118.265 118.700 -0.183 0.000 2.280 159 N HA -0.089 4.646 4.740 -0.008 0.000 0.192 159 N C 1.559 176.962 175.510 -0.178 0.000 1.109 159 N CA -0.019 52.857 53.050 -0.290 0.000 0.855 159 N CB 0.072 38.450 38.487 -0.182 0.000 0.974 159 N HN 0.332 nan 8.380 nan 0.000 0.482 160 F N 0.484 120.350 119.950 -0.141 0.000 2.216 160 F HA 0.257 4.777 4.527 -0.011 0.000 0.300 160 F C -1.155 174.578 175.800 -0.111 0.000 1.085 160 F CA 0.252 58.197 58.000 -0.092 0.000 1.326 160 F CB -1.648 37.300 39.000 -0.086 0.000 1.027 160 F HN -0.028 nan 8.300 nan 0.000 0.497 161 P HA -0.098 nan 4.420 nan 0.000 0.217 161 P C 1.675 178.797 177.300 -0.297 0.000 1.150 161 P CA 2.373 65.113 63.100 -0.600 0.000 0.832 161 P CB -0.238 31.061 31.700 -0.668 0.000 0.787 162 T N -0.375 114.003 114.554 -0.294 0.000 2.652 162 T HA -0.128 4.217 4.350 -0.008 0.000 0.267 162 T C 1.858 176.466 174.700 -0.153 0.000 1.039 162 T CA 1.542 63.505 62.100 -0.228 0.000 1.153 162 T CB -1.163 67.531 68.868 -0.289 0.000 0.863 162 T HN -0.119 nan 8.240 nan 0.000 0.428 163 V N 1.494 121.339 119.914 -0.115 0.000 2.343 163 V HA -0.127 3.988 4.120 -0.008 0.000 0.247 163 V C 2.500 178.562 176.094 -0.053 0.000 1.051 163 V CA 1.442 63.702 62.300 -0.066 0.000 1.036 163 V CB -0.731 31.080 31.823 -0.019 0.000 0.654 163 V HN 0.433 nan 8.190 nan 0.000 0.451 164 L N -0.236 120.970 121.223 -0.030 0.000 2.017 164 L HA -0.217 4.118 4.340 -0.008 0.000 0.208 164 L C 2.612 179.443 176.870 -0.065 0.000 1.073 164 L CA 2.139 56.964 54.840 -0.025 0.000 0.745 164 L CB -0.661 41.412 42.059 0.023 0.000 0.894 164 L HN 0.404 nan 8.230 nan 0.000 0.432 165 E N 0.546 120.692 120.200 -0.090 0.000 2.160 165 E HA -0.250 4.095 4.350 -0.008 0.000 0.195 165 E C 2.128 178.676 176.600 -0.087 0.000 0.991 165 E CA 1.241 57.584 56.400 -0.094 0.000 0.810 165 E CB 0.166 29.800 29.700 -0.110 0.000 0.742 165 E HN 0.379 nan 8.360 nan 0.000 0.466 166 K N -0.010 120.337 120.400 -0.089 0.000 2.002 166 K HA -0.133 4.182 4.320 -0.008 0.000 0.209 166 K C 2.237 178.783 176.600 -0.091 0.000 1.048 166 K CA 1.111 57.346 56.287 -0.087 0.000 0.930 166 K CB -0.220 32.228 32.500 -0.088 0.000 0.714 166 K HN 0.132 nan 8.250 nan 0.000 0.438 167 A N 1.573 124.338 122.820 -0.092 0.000 1.948 167 A HA -0.164 4.151 4.320 -0.008 0.000 0.220 167 A C 2.090 179.612 177.584 -0.104 0.000 1.177 167 A CA 1.383 53.359 52.037 -0.101 0.000 0.636 167 A CB -0.684 18.264 19.000 -0.088 0.000 0.815 167 A HN 0.197 nan 8.150 nan 0.000 0.449 168 L N -1.060 120.107 121.223 -0.093 0.000 2.217 168 L HA -0.085 4.250 4.340 -0.008 0.000 0.211 168 L C 2.680 179.497 176.870 -0.089 0.000 1.107 168 L CA 0.859 55.640 54.840 -0.099 0.000 0.783 168 L CB -0.627 41.376 42.059 -0.095 0.000 0.919 168 L HN 0.525 nan 8.230 nan 0.000 0.442 169 G N -0.698 108.055 108.800 -0.079 0.000 2.421 169 G HA2 -0.188 3.767 3.960 -0.008 0.000 0.217 169 G HA3 -0.188 3.767 3.960 -0.008 0.000 0.217 169 G C 1.748 176.606 174.900 -0.071 0.000 1.143 169 G CA 0.100 45.163 45.100 -0.061 0.000 0.784 169 G HN 0.034 nan 8.290 nan 0.000 0.541 170 K N 0.173 120.514 120.400 -0.098 0.000 2.228 170 K HA 0.224 4.539 4.320 -0.008 0.000 0.202 170 K C 2.332 178.838 176.600 -0.157 0.000 1.051 170 K CA 0.355 56.569 56.287 -0.122 0.000 0.960 170 K CB -0.207 32.206 32.500 -0.144 0.000 0.743 170 K HN 0.342 nan 8.250 nan 0.000 0.458 171 L N -0.827 120.301 121.223 -0.158 0.000 2.375 171 L HA 0.031 4.366 4.340 -0.008 0.000 0.215 171 L C 2.249 179.048 176.870 -0.119 0.000 1.108 171 L CA 0.697 55.418 54.840 -0.198 0.000 0.830 171 L CB -0.375 41.576 42.059 -0.180 0.000 0.959 171 L HN 0.175 nan 8.230 nan 0.000 0.457 172 G N 0.053 108.822 108.800 -0.051 0.000 2.422 172 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.218 172 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.218 172 G C 1.524 176.487 174.900 0.105 0.000 1.146 172 G CA 0.743 45.890 45.100 0.078 0.000 0.769 172 G HN 0.474 nan 8.290 nan 0.000 0.547 173 G N -0.111 108.697 108.800 0.013 0.000 2.650 173 G HA2 0.201 4.156 3.960 -0.008 0.000 0.214 173 G HA3 0.201 4.156 3.960 -0.008 0.000 0.214 173 G C 0.697 175.590 174.900 -0.011 0.000 1.136 173 G CA -0.336 44.766 45.100 0.003 0.000 0.789 173 G HN 0.365 nan 8.290 nan 0.000 0.536 174 L N 2.158 123.343 121.223 -0.063 0.000 2.380 174 L HA 0.246 4.581 4.340 -0.008 0.000 0.273 174 L C 1.394 178.307 176.870 0.072 0.000 1.138 174 L CA -0.587 54.198 54.840 -0.091 0.000 0.832 174 L CB 1.232 43.010 42.059 -0.469 0.000 1.124 174 L HN 0.249 nan 8.230 nan 0.000 0.454 175 S N 1.964 117.762 115.700 0.163 0.000 2.618 175 S HA 0.062 4.527 4.470 -0.008 0.000 0.254 175 S C 0.799 175.544 174.600 0.241 0.000 1.284 175 S CA -0.197 58.111 58.200 0.179 0.000 0.975 175 S CB 0.827 64.121 63.200 0.156 0.000 1.022 175 S HN 0.658 nan 8.310 nan 0.000 0.571 176 S N 0.327 116.131 115.700 0.174 0.000 2.459 176 S HA 0.080 4.545 4.470 -0.008 0.000 0.231 176 S C 1.402 176.094 174.600 0.152 0.000 1.353 176 S CA 0.986 59.278 58.200 0.152 0.000 0.988 176 S CB -0.720 62.533 63.200 0.088 0.000 0.860 176 S HN 1.324 nan 8.310 nan 0.000 0.494 177 R N -1.592 118.932 120.500 0.040 0.000 4.052 177 R HA -0.241 4.094 4.340 -0.008 0.000 0.436 177 R C 0.769 176.945 176.300 -0.208 0.000 0.976 177 R CA 2.431 58.474 56.100 -0.095 0.000 1.625 177 R CB -2.505 27.695 30.300 -0.166 0.000 2.267 177 R HN 0.475 nan 8.270 nan 0.000 0.525 178 F N 1.333 121.291 119.950 0.014 0.000 2.727 178 F HA 0.382 4.904 4.527 -0.008 0.000 0.302 178 F C 2.557 178.357 175.800 0.001 0.000 1.097 178 F CA 0.344 58.348 58.000 0.007 0.000 1.330 178 F CB 0.540 39.544 39.000 0.006 0.000 1.084 178 F HN 0.308 nan 8.300 nan 0.000 0.578 179 G N 1.798 110.678 108.800 0.132 0.000 2.556 179 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.220 179 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.220 179 G C -0.586 174.346 174.900 0.054 0.000 1.156 179 G CA 0.930 46.076 45.100 0.077 0.000 0.766 179 G HN 0.224 nan 8.290 nan 0.000 0.583 180 P HA -0.184 nan 4.420 nan 0.000 0.214 180 P C 2.213 179.537 177.300 0.040 0.000 1.169 180 P CA 2.112 65.227 63.100 0.024 0.000 0.908 180 P CB -0.248 31.453 31.700 0.002 0.000 0.791 181 M N -2.599 117.046 119.600 0.075 0.000 2.288 181 M HA -0.022 4.453 4.480 -0.008 0.000 0.266 181 M C 1.914 178.243 176.300 0.050 0.000 1.072 181 M CA 1.841 57.186 55.300 0.075 0.000 1.132 181 M CB -0.950 31.726 32.600 0.128 0.000 1.386 181 M HN -0.210 nan 8.290 nan 0.000 0.432 182 I N 1.389 121.992 120.570 0.056 0.000 2.179 182 I HA -0.280 3.885 4.170 -0.008 0.000 0.242 182 I C 2.165 178.278 176.117 -0.007 0.000 1.088 182 I CA 1.421 62.724 61.300 0.006 0.000 1.357 182 I CB -0.920 37.077 38.000 -0.006 0.000 1.051 182 I HN 0.512 nan 8.210 nan 0.000 0.409 183 N N 0.233 118.936 118.700 0.006 0.000 2.309 183 N HA -0.186 4.549 4.740 -0.008 0.000 0.182 183 N C 1.897 177.408 175.510 0.002 0.000 1.018 183 N CA 0.908 53.959 53.050 0.001 0.000 0.876 183 N CB -0.026 38.466 38.487 0.007 0.000 0.972 183 N HN 0.376 nan 8.380 nan 0.000 0.434 184 Q N 0.873 120.677 119.800 0.008 0.000 2.083 184 Q HA 0.073 4.408 4.340 -0.008 0.000 0.198 184 Q C 2.003 178.003 176.000 -0.000 0.000 0.969 184 Q CA 0.876 56.683 55.803 0.006 0.000 0.838 184 Q CB -0.062 28.684 28.738 0.013 0.000 0.900 184 Q HN 0.402 nan 8.270 nan 0.000 0.436 185 M N -1.104 118.494 119.600 -0.004 0.000 2.132 185 M HA -0.102 4.373 4.480 -0.008 0.000 0.263 185 M C 2.046 178.337 176.300 -0.014 0.000 1.065 185 M CA 1.539 56.832 55.300 -0.013 0.000 1.122 185 M CB -0.575 32.013 32.600 -0.021 0.000 1.365 185 M HN 0.256 nan 8.290 nan 0.000 0.411 186 G N -0.022 108.768 108.800 -0.017 0.000 2.450 186 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.220 186 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.220 186 G C 1.627 176.523 174.900 -0.007 0.000 1.130 186 G CA 1.426 46.516 45.100 -0.018 0.000 0.760 186 G HN 0.576 nan 8.290 nan 0.000 0.557 187 S N 0.788 116.486 115.700 -0.004 0.000 2.395 187 S HA -0.031 4.434 4.470 -0.008 0.000 0.225 187 S C 2.387 176.990 174.600 0.004 0.000 1.027 187 S CA 0.890 59.091 58.200 0.002 0.000 0.965 187 S CB -0.383 62.819 63.200 0.003 0.000 0.812 187 S HN 0.682 nan 8.310 nan 0.000 0.482 188 I N -1.379 119.191 120.570 -0.001 0.000 2.756 188 I HA 0.026 4.191 4.170 -0.008 0.000 0.262 188 I C 2.047 178.163 176.117 -0.001 0.000 1.225 188 I CA 1.093 62.391 61.300 -0.003 0.000 1.472 188 I CB -0.236 37.756 38.000 -0.013 0.000 1.094 188 I HN 0.255 nan 8.210 nan 0.000 0.454 189 M N 0.730 120.332 119.600 0.003 0.000 2.556 189 M HA 0.413 4.888 4.480 -0.008 0.000 0.259 189 M C 1.080 177.393 176.300 0.023 0.000 1.175 189 M CA 0.987 56.296 55.300 0.015 0.000 1.202 189 M CB 0.293 32.903 32.600 0.017 0.000 1.298 189 M HN 0.442 nan 8.290 nan 0.000 0.492 197 D N 0.456 120.861 120.400 0.008 0.000 4.199 197 D HA -0.206 4.429 4.640 -0.008 0.000 0.291 197 D C -0.202 176.112 176.300 0.023 0.000 2.213 197 D CA 0.991 55.000 54.000 0.015 0.000 1.174 197 D CB -0.452 40.360 40.800 0.021 0.000 1.012 197 D HN 0.672 nan 8.370 nan 0.000 1.213 198 L N -3.158 118.091 121.223 0.043 0.000 1.437 198 L HA -0.287 4.048 4.340 -0.008 0.000 0.353 198 L C 1.094 178.027 176.870 0.106 0.000 1.016 198 L CA 0.402 55.289 54.840 0.078 0.000 1.221 198 L CB -1.244 40.859 42.059 0.074 0.000 0.476 198 L HN 0.626 nan 8.230 nan 0.000 0.219 199 F N 0.296 120.251 119.950 0.008 0.000 2.512 199 F HA 0.183 4.705 4.527 -0.008 0.000 0.296 199 F C 1.858 177.659 175.800 0.001 0.000 1.110 199 F CA 1.416 59.419 58.000 0.005 0.000 1.446 199 F CB 0.132 39.133 39.000 0.003 0.000 1.092 199 F HN 0.498 nan 8.300 nan 0.000 0.554 200 G N 1.207 110.088 108.800 0.135 0.000 2.440 200 G HA2 -0.358 3.597 3.960 -0.008 0.000 0.218 200 G HA3 -0.358 3.597 3.960 -0.008 0.000 0.218 200 G C 1.649 176.521 174.900 -0.047 0.000 1.154 200 G CA 1.088 46.224 45.100 0.059 0.000 0.767 200 G HN 0.527 nan 8.290 nan 0.000 0.552 201 K N -0.393 119.972 120.400 -0.059 0.000 2.280 201 K HA 0.029 4.344 4.320 -0.008 0.000 0.202 201 K C 2.234 178.749 176.600 -0.142 0.000 1.047 201 K CA 1.599 57.841 56.287 -0.075 0.000 0.942 201 K CB -0.265 32.206 32.500 -0.048 0.000 0.739 201 K HN 0.336 nan 8.250 nan 0.000 0.457 202 M N 1.331 120.770 119.600 -0.268 0.000 2.319 202 M HA -0.017 4.458 4.480 -0.008 0.000 0.265 202 M C 1.562 177.654 176.300 -0.347 0.000 1.068 202 M CA 1.577 56.635 55.300 -0.403 0.000 1.118 202 M CB 0.217 32.329 32.600 -0.813 0.000 1.395 202 M HN 0.232 nan 8.290 nan 0.000 0.435 203 E N -0.955 119.085 120.200 -0.266 0.000 2.476 203 E HA 0.079 4.424 4.350 -0.008 0.000 0.199 203 E C 1.508 178.069 176.600 -0.066 0.000 1.021 203 E CA 0.743 57.071 56.400 -0.121 0.000 0.907 203 E CB 0.031 29.728 29.700 -0.006 0.000 0.974 203 E HN 0.606 nan 8.360 nan 0.000 0.489 204 S N -0.852 114.805 115.700 -0.071 0.000 2.492 204 S HA 0.034 4.499 4.470 -0.008 0.000 0.218 204 S C 1.847 176.420 174.600 -0.045 0.000 1.016 204 S CA 0.054 58.229 58.200 -0.042 0.000 0.916 204 S CB -0.187 62.996 63.200 -0.029 0.000 0.791 204 S HN 0.200 nan 8.310 nan 0.000 0.513 205 M N 1.463 121.026 119.600 -0.063 0.000 2.099 205 M HA 0.057 4.532 4.480 -0.008 0.000 0.262 205 M C 2.531 178.796 176.300 -0.057 0.000 1.067 205 M CA 1.221 56.488 55.300 -0.054 0.000 1.124 205 M CB -0.505 32.056 32.600 -0.065 0.000 1.353 205 M HN 0.212 nan 8.290 nan 0.000 0.410 206 R N 0.554 121.012 120.500 -0.070 0.000 2.154 206 R HA -0.155 4.180 4.340 -0.008 0.000 0.248 206 R C 2.271 178.537 176.300 -0.057 0.000 1.155 206 R CA 1.641 57.702 56.100 -0.066 0.000 0.979 206 R CB -0.541 29.723 30.300 -0.060 0.000 0.869 206 R HN 0.438 nan 8.270 nan 0.000 0.452 207 A N 0.829 123.622 122.820 -0.045 0.000 1.970 207 A HA -0.114 4.201 4.320 -0.008 0.000 0.216 207 A C 1.919 179.479 177.584 -0.040 0.000 1.170 207 A CA 0.842 52.857 52.037 -0.037 0.000 0.645 207 A CB -0.425 18.562 19.000 -0.023 0.000 0.816 207 A HN 0.293 nan 8.150 nan 0.000 0.447 208 N N 0.547 119.225 118.700 -0.037 0.000 2.106 208 N HA -0.112 4.623 4.740 -0.008 0.000 0.188 208 N C 1.764 177.237 175.510 -0.062 0.000 1.029 208 N CA 1.599 54.630 53.050 -0.032 0.000 0.848 208 N CB -0.204 38.275 38.487 -0.013 0.000 1.007 208 N HN 0.498 nan 8.380 nan 0.000 0.423 209 I N 0.562 121.087 120.570 -0.076 0.000 2.127 209 I HA -0.277 3.888 4.170 -0.008 0.000 0.241 209 I C 2.599 178.616 176.117 -0.167 0.000 1.075 209 I CA 1.155 62.376 61.300 -0.133 0.000 1.334 209 I CB -0.577 37.348 38.000 -0.124 0.000 1.040 209 I HN 0.173 nan 8.210 nan 0.000 0.405 210 S N 0.177 115.805 115.700 -0.120 0.000 2.402 210 S HA -0.236 4.229 4.470 -0.008 0.000 0.233 210 S C 1.988 176.519 174.600 -0.115 0.000 1.030 210 S CA 1.543 59.677 58.200 -0.110 0.000 1.003 210 S CB -0.246 62.911 63.200 -0.072 0.000 0.813 210 S HN 0.334 nan 8.310 nan 0.000 0.477 211 E N 0.602 120.738 120.200 -0.106 0.000 2.028 211 E HA -0.060 4.285 4.350 -0.008 0.000 0.191 211 E C 2.289 178.787 176.600 -0.169 0.000 0.988 211 E CA 1.234 57.579 56.400 -0.092 0.000 0.799 211 E CB -0.784 28.886 29.700 -0.050 0.000 0.755 211 E HN 0.438 nan 8.360 nan 0.000 0.447 212 V N 2.388 122.140 119.914 -0.271 0.000 2.252 212 V HA -0.301 3.814 4.120 -0.008 0.000 0.249 212 V C 2.193 177.896 176.094 -0.652 0.000 1.056 212 V CA 1.972 63.939 62.300 -0.555 0.000 1.022 212 V CB -0.705 30.731 31.823 -0.644 0.000 0.641 212 V HN 0.207 nan 8.190 nan 0.000 0.445 213 N N 0.213 118.648 118.700 -0.440 0.000 2.037 213 N HA -0.211 4.524 4.740 -0.008 0.000 0.196 213 N C 1.819 177.250 175.510 -0.132 0.000 1.034 213 N CA 1.756 54.648 53.050 -0.263 0.000 0.861 213 N CB -0.368 38.000 38.487 -0.199 0.000 1.039 213 N HN 0.507 nan 8.380 nan 0.000 0.427 214 K N 0.602 120.936 120.400 -0.110 0.000 2.034 214 K HA -0.192 4.123 4.320 -0.008 0.000 0.214 214 K C 2.156 178.768 176.600 0.020 0.000 1.051 214 K CA 1.581 57.848 56.287 -0.033 0.000 0.931 214 K CB -0.177 32.309 32.500 -0.024 0.000 0.715 214 K HN 0.380 nan 8.250 nan 0.000 0.446 215 Q N -0.406 119.392 119.800 -0.003 0.000 2.050 215 Q HA -0.144 4.191 4.340 -0.008 0.000 0.202 215 Q C 2.140 178.291 176.000 0.251 0.000 0.980 215 Q CA 1.343 57.229 55.803 0.139 0.000 0.840 215 Q CB -0.167 28.679 28.738 0.179 0.000 0.898 215 Q HN 0.213 nan 8.270 nan 0.000 0.424 216 F N 1.358 121.303 119.950 -0.008 0.000 2.120 216 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 216 F C 1.826 177.636 175.800 0.016 0.000 1.095 216 F CA 1.323 59.306 58.000 -0.029 0.000 1.249 216 F CB -0.351 38.550 39.000 -0.165 0.000 0.995 216 F HN 0.003 nan 8.300 nan 0.000 0.480 217 K N -0.439 120.077 120.400 0.193 0.000 2.444 217 K HA -0.034 4.281 4.320 -0.008 0.000 0.193 217 K C 0.377 177.040 176.600 0.106 0.000 1.024 217 K CA -0.016 56.337 56.287 0.110 0.000 1.077 217 K CB -0.179 32.354 32.500 0.054 0.000 0.833 217 K HN -0.036 nan 8.250 nan 0.000 0.517 218 N N 1.394 120.179 118.700 0.143 0.000 2.589 218 N HA 0.122 4.857 4.740 -0.008 0.000 0.232 218 N C -2.315 173.282 175.510 0.144 0.000 1.015 218 N CA -2.432 50.693 53.050 0.125 0.000 0.931 218 N CB 1.374 39.935 38.487 0.124 0.000 1.150 218 N HN -0.209 nan 8.380 nan 0.000 0.512 219 P HA -0.118 nan 4.420 nan 0.000 0.219 219 P C 0.354 177.726 177.300 0.121 0.000 1.144 219 P CA 1.108 64.279 63.100 0.119 0.000 0.806 219 P CB 0.412 32.155 31.700 0.072 0.000 0.771 220 D N -1.645 118.816 120.400 0.103 0.000 2.224 220 D HA -0.004 4.631 4.640 -0.008 0.000 0.205 220 D C 1.848 178.215 176.300 0.113 0.000 0.965 220 D CA 0.926 54.979 54.000 0.089 0.000 0.852 220 D CB -0.014 40.826 40.800 0.065 0.000 0.947 220 D HN 0.252 nan 8.370 nan 0.000 0.494 221 L N -0.724 120.597 121.223 0.164 0.000 2.362 221 L HA 0.111 4.446 4.340 -0.008 0.000 0.204 221 L C 1.026 178.086 176.870 0.317 0.000 1.060 221 L CA 0.417 55.386 54.840 0.215 0.000 0.827 221 L CB 0.424 42.646 42.059 0.271 0.000 1.027 221 L HN -0.077 nan 8.230 nan 0.000 0.474 222 T N -1.700 113.071 114.554 0.361 0.000 2.928 222 T HA 0.454 4.799 4.350 -0.008 0.000 0.296 222 T C -0.676 174.212 174.700 0.314 0.000 1.000 222 T CA -0.384 61.974 62.100 0.431 0.000 0.989 222 T CB 2.240 71.494 68.868 0.643 0.000 1.005 222 T HN -0.019 nan 8.240 nan 0.000 0.442 223 T N 3.141 117.865 114.554 0.284 0.000 2.888 223 T HA 0.780 5.125 4.350 -0.008 0.000 0.288 223 T C -1.764 173.091 174.700 0.257 0.000 1.063 223 T CA -0.781 61.454 62.100 0.224 0.000 1.010 223 T CB 1.362 70.316 68.868 0.143 0.000 1.214 223 T HN 0.599 nan 8.240 nan 0.000 0.533 224 F N 1.824 121.792 119.950 0.031 0.000 2.565 224 F HA 0.708 5.219 4.527 -0.026 0.000 0.313 224 F C -1.004 174.781 175.800 -0.025 0.000 1.091 224 F CA -0.757 57.265 58.000 0.037 0.000 0.915 224 F CB 1.861 40.853 39.000 -0.014 0.000 1.208 224 F HN 0.387 nan 8.300 nan 0.000 0.453 225 V N 6.058 125.799 119.914 -0.288 0.000 2.443 225 V HA 0.496 4.611 4.120 -0.008 0.000 0.293 225 V C -1.159 174.880 176.094 -0.093 0.000 1.021 225 V CA -0.549 61.685 62.300 -0.108 0.000 0.848 225 V CB 0.703 32.439 31.823 -0.145 0.000 0.998 225 V HN 0.945 nan 8.190 nan 0.000 0.424 226 C N 6.374 125.765 119.300 0.152 0.000 2.452 226 C HA 0.732 5.187 4.460 -0.008 0.000 0.379 226 C C 0.385 175.397 174.990 0.036 0.000 1.275 226 C CA -0.484 58.630 59.018 0.159 0.000 2.056 226 C CB 0.396 28.208 27.740 0.120 0.000 2.506 226 C HN 1.033 nan 8.230 nan 0.000 0.560 227 V N 3.728 123.654 119.914 0.020 0.000 2.680 227 V HA 0.949 5.064 4.120 -0.008 0.000 0.309 227 V C -0.222 175.870 176.094 -0.003 0.000 1.052 227 V CA -0.279 62.022 62.300 0.001 0.000 0.908 227 V CB 1.074 32.893 31.823 -0.006 0.000 1.001 227 V HN 1.318 nan 8.190 nan 0.000 0.431 228 C N 5.138 124.435 119.300 -0.005 0.000 3.293 228 C HA 0.844 5.299 4.460 -0.008 0.000 0.362 228 C C -0.531 174.459 174.990 -0.001 0.000 1.539 228 C CA -0.500 58.511 59.018 -0.011 0.000 1.201 228 C CB 0.948 28.672 27.740 -0.026 0.000 1.770 228 C HN 1.393 nan 8.230 nan 0.000 0.440 229 I N -1.106 119.460 120.570 -0.006 0.000 2.957 229 I HA 0.659 4.824 4.170 -0.008 0.000 0.310 229 I C 0.004 176.122 176.117 0.001 0.000 1.063 229 I CA -0.242 61.060 61.300 0.004 0.000 1.033 229 I CB 2.047 40.049 38.000 0.003 0.000 1.230 229 I HN 0.674 nan 8.210 nan 0.000 0.447 230 S N 2.010 117.726 115.700 0.027 0.000 3.983 230 S HA 0.281 4.746 4.470 -0.008 0.000 0.194 230 S C -0.268 174.343 174.600 0.019 0.000 1.464 230 S CA -0.284 57.950 58.200 0.056 0.000 1.021 230 S CB -1.053 62.214 63.200 0.112 0.000 1.424 230 S HN 0.664 nan 8.310 nan 0.000 0.473 231 E N 0.285 120.414 120.200 -0.119 0.000 2.378 231 E HA 0.294 4.639 4.350 -0.008 0.000 0.265 231 E C -0.028 176.271 176.600 -0.502 0.000 0.932 231 E CA -0.827 55.416 56.400 -0.261 0.000 0.795 231 E CB 0.706 30.353 29.700 -0.088 0.000 1.296 231 E HN 0.342 nan 8.360 nan 0.000 0.438 232 F N 1.070 120.574 119.950 -0.742 0.000 2.051 232 F HA -0.117 4.406 4.527 -0.007 0.000 0.296 232 F C 1.864 177.532 175.800 -0.219 0.000 1.122 232 F CA 1.478 59.117 58.000 -0.602 0.000 1.201 232 F CB 0.036 38.836 39.000 -0.333 0.000 0.978 232 F HN 0.388 nan 8.300 nan 0.000 0.472 233 L N -0.869 120.385 121.223 0.052 0.000 2.083 233 L HA -0.225 4.110 4.340 -0.008 0.000 0.209 233 L C 2.617 179.480 176.870 -0.012 0.000 1.083 233 L CA 1.715 56.594 54.840 0.064 0.000 0.752 233 L CB -0.555 41.569 42.059 0.107 0.000 0.899 233 L HN 0.269 nan 8.230 nan 0.000 0.433 234 S N -0.600 115.063 115.700 -0.062 0.000 2.406 234 S HA -0.085 4.380 4.470 -0.008 0.000 0.228 234 S C 1.901 176.445 174.600 -0.093 0.000 1.020 234 S CA 0.599 58.761 58.200 -0.063 0.000 0.965 234 S CB -0.039 63.130 63.200 -0.053 0.000 0.798 234 S HN 0.359 nan 8.310 nan 0.000 0.488 235 L N -0.089 121.043 121.223 -0.151 0.000 2.056 235 L HA -0.066 4.269 4.340 -0.008 0.000 0.207 235 L C 2.334 179.128 176.870 -0.128 0.000 1.078 235 L CA 1.763 56.522 54.840 -0.135 0.000 0.749 235 L CB -0.786 41.164 42.059 -0.182 0.000 0.901 235 L HN 0.450 nan 8.230 nan 0.000 0.433 236 Y N 1.371 121.479 120.300 -0.320 0.000 2.070 236 Y HA -0.269 4.274 4.550 -0.013 0.000 0.280 236 Y C 2.620 178.430 175.900 -0.151 0.000 1.148 236 Y CA 1.667 59.605 58.100 -0.270 0.000 1.125 236 Y CB -0.224 38.035 38.460 -0.336 0.000 0.975 236 Y HN 0.114 nan 8.280 nan 0.000 0.492 237 E N -0.601 119.453 120.200 -0.244 0.000 2.204 237 E HA -0.160 4.185 4.350 -0.008 0.000 0.195 237 E C 2.140 178.596 176.600 -0.240 0.000 0.990 237 E CA 1.551 57.776 56.400 -0.291 0.000 0.821 237 E CB -0.354 29.281 29.700 -0.108 0.000 0.750 237 E HN 0.518 nan 8.360 nan 0.000 0.477 238 T N 0.898 115.345 114.554 -0.178 0.000 2.812 238 T HA -0.079 4.266 4.350 -0.008 0.000 0.264 238 T C 1.695 176.295 174.700 -0.168 0.000 1.042 238 T CA 0.824 62.836 62.100 -0.147 0.000 1.140 238 T CB 0.028 68.830 68.868 -0.109 0.000 0.870 238 T HN 0.223 nan 8.240 nan 0.000 0.445 239 E N 0.838 120.943 120.200 -0.158 0.000 2.077 239 E HA -0.083 4.262 4.350 -0.008 0.000 0.193 239 E C 2.511 179.000 176.600 -0.184 0.000 0.989 239 E CA 0.790 57.120 56.400 -0.116 0.000 0.800 239 E CB -0.079 29.571 29.700 -0.082 0.000 0.746 239 E HN 0.320 nan 8.360 nan 0.000 0.452 240 R N 0.158 120.480 120.500 -0.297 0.000 2.159 240 R HA -0.100 4.235 4.340 -0.008 0.000 0.237 240 R C 2.305 178.460 176.300 -0.242 0.000 1.131 240 R CA 1.139 57.065 56.100 -0.290 0.000 0.982 240 R CB -0.151 29.908 30.300 -0.402 0.000 0.868 240 R HN 0.235 nan 8.270 nan 0.000 0.453 241 M N 0.132 119.589 119.600 -0.238 0.000 2.288 241 M HA -0.048 4.427 4.480 -0.008 0.000 0.266 241 M C 1.762 177.890 176.300 -0.287 0.000 1.072 241 M CA 1.456 56.602 55.300 -0.257 0.000 1.132 241 M CB 0.274 32.748 32.600 -0.210 0.000 1.386 241 M HN 0.084 nan 8.290 nan 0.000 0.432 242 I N -0.110 120.330 120.570 -0.218 0.000 2.439 242 I HA -0.244 3.921 4.170 -0.008 0.000 0.251 242 I C 2.109 178.142 176.117 -0.138 0.000 1.139 242 I CA 1.011 62.208 61.300 -0.172 0.000 1.438 242 I CB -0.444 37.482 38.000 -0.123 0.000 1.085 242 I HN 0.435 nan 8.210 nan 0.000 0.427 243 Q N 0.691 120.409 119.800 -0.136 0.000 2.016 243 Q HA -0.266 4.069 4.340 -0.008 0.000 0.200 243 Q C 2.066 177.963 176.000 -0.171 0.000 0.978 243 Q CA 1.706 57.441 55.803 -0.112 0.000 0.833 243 Q CB -0.149 28.531 28.738 -0.097 0.000 0.895 243 Q HN 0.348 nan 8.270 nan 0.000 0.427 244 E N 0.789 120.836 120.200 -0.256 0.000 2.171 244 E HA -0.192 4.153 4.350 -0.008 0.000 0.197 244 E C 1.679 177.954 176.600 -0.542 0.000 0.997 244 E CA 0.875 57.030 56.400 -0.408 0.000 0.810 244 E CB -0.090 29.322 29.700 -0.481 0.000 0.738 244 E HN 0.274 nan 8.360 nan 0.000 0.467 245 L N -0.054 120.914 121.223 -0.425 0.000 2.007 245 L HA -0.140 4.195 4.340 -0.008 0.000 0.205 245 L C 2.801 179.567 176.870 -0.174 0.000 1.073 245 L CA 1.720 56.332 54.840 -0.381 0.000 0.744 245 L CB -0.931 40.881 42.059 -0.411 0.000 0.898 245 L HN 0.371 nan 8.230 nan 0.000 0.435 246 T N -3.558 110.931 114.554 -0.108 0.000 2.778 246 T HA -0.261 4.084 4.350 -0.008 0.000 0.269 246 T C 2.044 176.737 174.700 -0.013 0.000 1.050 246 T CA 1.720 63.800 62.100 -0.034 0.000 1.137 246 T CB -0.544 68.322 68.868 -0.004 0.000 0.860 246 T HN 0.308 nan 8.240 nan 0.000 0.468 247 S N 0.052 115.734 115.700 -0.030 0.000 2.368 247 S HA -0.107 4.358 4.470 -0.008 0.000 0.225 247 S C 1.704 176.403 174.600 0.166 0.000 1.030 247 S CA 0.701 58.923 58.200 0.036 0.000 0.999 247 S CB -0.688 62.515 63.200 0.005 0.000 0.844 247 S HN 0.615 nan 8.310 nan 0.000 0.459 248 Y N 1.557 121.788 120.300 -0.115 0.000 2.583 248 Y HA 0.263 4.811 4.550 -0.003 0.000 0.293 248 Y C 1.131 176.967 175.900 -0.107 0.000 1.157 248 Y CA 0.188 58.211 58.100 -0.129 0.000 1.315 248 Y CB -0.725 37.623 38.460 -0.187 0.000 1.021 248 Y HN 0.445 nan 8.280 nan 0.000 0.536 249 E N -0.881 119.359 120.200 0.067 0.000 3.070 249 E HA -0.202 4.143 4.350 -0.008 0.000 0.285 249 E C -0.584 176.029 176.600 0.021 0.000 0.972 249 E CA 0.154 56.571 56.400 0.027 0.000 0.915 249 E CB -1.698 28.012 29.700 0.017 0.000 1.466 249 E HN 0.137 nan 8.360 nan 0.000 0.432 250 I N 1.677 122.245 120.570 -0.002 0.000 2.365 250 I HA 0.163 4.328 4.170 -0.008 0.000 0.291 250 I C 0.765 176.885 176.117 0.006 0.000 1.004 250 I CA -0.422 60.868 61.300 -0.016 0.000 1.311 250 I CB 0.871 38.804 38.000 -0.112 0.000 1.401 250 I HN 0.008 nan 8.210 nan 0.000 0.491 251 D N 4.076 124.516 120.400 0.066 0.000 2.372 251 D HA 0.240 4.875 4.640 -0.008 0.000 0.243 251 D C -0.360 176.006 176.300 0.109 0.000 1.121 251 D CA 0.398 54.451 54.000 0.089 0.000 0.898 251 D CB 0.880 41.760 40.800 0.133 0.000 1.202 251 D HN 0.610 nan 8.370 nan 0.000 0.428 252 T N 2.324 116.921 114.554 0.072 0.000 3.172 252 T HA 0.302 4.647 4.350 -0.008 0.000 0.320 252 T C -0.755 173.809 174.700 -0.227 0.000 1.085 252 T CA -0.634 61.491 62.100 0.042 0.000 1.052 252 T CB 0.567 69.523 68.868 0.147 0.000 1.107 252 T HN 0.652 nan 8.240 nan 0.000 0.458 253 H N 2.755 121.652 119.070 -0.287 0.000 3.109 253 H HA 0.383 4.937 4.556 -0.003 0.000 0.248 253 H C -0.864 174.428 175.328 -0.060 0.000 1.177 253 H CA -0.728 54.998 56.048 -0.537 0.000 0.977 253 H CB -0.016 29.578 29.762 -0.280 0.000 2.165 253 H HN 0.436 nan 8.280 nan 0.000 0.693 254 N N 1.488 120.174 118.700 -0.023 0.000 2.229 254 N HA 0.453 5.188 4.740 -0.008 0.000 0.298 254 N C -1.248 174.395 175.510 0.221 0.000 1.114 254 N CA -0.592 52.537 53.050 0.131 0.000 0.776 254 N CB 3.504 41.951 38.487 -0.066 0.000 1.501 254 N HN 0.317 nan 8.380 nan 0.000 0.474 255 I N 0.731 121.409 120.570 0.181 0.000 2.599 255 I HA 0.235 4.400 4.170 -0.008 0.000 0.285 255 I C -1.394 174.754 176.117 0.053 0.000 1.168 255 I CA -0.731 60.612 61.300 0.072 0.000 1.060 255 I CB 1.461 39.426 38.000 -0.058 0.000 1.249 255 I HN 0.270 nan 8.210 nan 0.000 0.442 256 V N 8.291 128.223 119.914 0.030 0.000 2.427 256 V HA 0.680 4.795 4.120 -0.008 0.000 0.286 256 V C -0.783 175.326 176.094 0.024 0.000 1.034 256 V CA -0.124 62.193 62.300 0.030 0.000 0.893 256 V CB 1.676 33.512 31.823 0.022 0.000 0.982 256 V HN 0.585 nan 8.190 nan 0.000 0.452 257 V N 5.459 125.391 119.914 0.030 0.000 2.347 257 V HA 0.676 4.791 4.120 -0.008 0.000 0.280 257 V C -0.122 175.989 176.094 0.029 0.000 1.021 257 V CA -0.554 61.763 62.300 0.029 0.000 0.847 257 V CB 0.908 32.754 31.823 0.039 0.000 0.990 257 V HN 0.933 nan 8.190 nan 0.000 0.444 258 N N 3.657 122.376 118.700 0.032 0.000 2.538 258 N HA 0.254 4.989 4.740 -0.008 0.000 0.292 258 N C 0.613 176.141 175.510 0.031 0.000 1.262 258 N CA 0.197 53.272 53.050 0.043 0.000 0.976 258 N CB 0.570 39.093 38.487 0.059 0.000 1.161 258 N HN 0.994 nan 8.380 nan 0.000 0.598 259 Q N -0.734 119.087 119.800 0.035 0.000 2.299 259 Q HA -0.235 4.100 4.340 -0.008 0.000 0.291 259 Q C -0.880 175.130 176.000 0.017 0.000 1.133 259 Q CA 0.792 56.608 55.803 0.022 0.000 0.941 259 Q CB -2.048 26.700 28.738 0.016 0.000 1.296 259 Q HN 0.361 nan 8.270 nan 0.000 0.531 260 L N -0.940 120.291 121.223 0.014 0.000 2.334 260 L HA 0.618 4.953 4.340 -0.008 0.000 0.277 260 L C 0.046 176.923 176.870 0.012 0.000 1.075 260 L CA -1.176 53.678 54.840 0.023 0.000 0.804 260 L CB 1.013 43.094 42.059 0.037 0.000 1.174 260 L HN 0.219 nan 8.230 nan 0.000 0.438 261 L N 2.246 123.486 121.223 0.027 0.000 2.280 261 L HA 0.643 4.978 4.340 -0.008 0.000 0.287 261 L C -1.020 175.879 176.870 0.049 0.000 1.023 261 L CA -0.716 54.141 54.840 0.029 0.000 0.819 261 L CB 1.350 43.428 42.059 0.031 0.000 1.212 261 L HN 0.715 nan 8.230 nan 0.000 0.420 262 L N 0.795 122.059 121.223 0.069 0.000 2.679 262 L HA 0.520 4.855 4.340 -0.008 0.000 0.238 262 L C -0.383 176.557 176.870 0.116 0.000 1.330 262 L CA -0.154 54.742 54.840 0.093 0.000 0.935 262 L CB 0.336 42.461 42.059 0.111 0.000 1.243 262 L HN 0.508 nan 8.230 nan 0.000 0.484 263 D N 1.748 122.199 120.400 0.085 0.000 2.454 263 D HA 0.379 5.014 4.640 -0.008 0.000 0.225 263 D C -1.736 174.593 176.300 0.049 0.000 1.081 263 D CA -1.836 52.207 54.000 0.072 0.000 0.864 263 D CB 2.335 43.174 40.800 0.066 0.000 1.040 263 D HN 0.063 nan 8.370 nan 0.000 0.517 264 P HA -0.114 nan 4.420 nan 0.000 0.216 264 P C -0.103 177.213 177.300 0.025 0.000 1.154 264 P CA 1.118 64.237 63.100 0.031 0.000 0.865 264 P CB 0.070 31.785 31.700 0.024 0.000 0.789 265 N N -0.876 117.838 118.700 0.024 0.000 2.816 265 N HA 0.174 4.909 4.740 -0.008 0.000 0.236 265 N C -0.645 174.878 175.510 0.022 0.000 1.076 265 N CA -0.195 52.867 53.050 0.019 0.000 0.902 265 N CB 0.856 39.352 38.487 0.015 0.000 1.149 265 N HN -0.111 nan 8.380 nan 0.000 0.506 266 T N -0.046 114.522 114.554 0.023 0.000 2.895 266 T HA 0.271 4.616 4.350 -0.008 0.000 0.283 266 T C 1.335 176.046 174.700 0.019 0.000 1.014 266 T CA -0.290 61.824 62.100 0.024 0.000 1.037 266 T CB 1.508 70.393 68.868 0.028 0.000 1.006 266 T HN 0.531 nan 8.240 nan 0.000 0.468 267 T N 0.204 114.769 114.554 0.018 0.000 3.015 267 T HA 0.123 4.468 4.350 -0.008 0.000 0.250 267 T C 1.311 176.020 174.700 0.014 0.000 1.057 267 T CA -0.076 62.033 62.100 0.015 0.000 1.066 267 T CB -0.626 68.250 68.868 0.014 0.000 0.959 267 T HN 0.638 nan 8.240 nan 0.000 0.488 268 C N 4.377 123.687 119.300 0.016 0.000 2.638 268 C HA 0.313 4.768 4.460 -0.008 0.000 0.410 268 C C -0.830 174.169 174.990 0.015 0.000 1.404 268 C CA -1.484 57.543 59.018 0.015 0.000 1.651 268 C CB 0.460 28.210 27.740 0.017 0.000 2.495 268 C HN 0.340 nan 8.230 nan 0.000 0.606 269 P HA -0.144 nan 4.420 nan 0.000 0.217 269 P C 1.392 178.700 177.300 0.013 0.000 1.150 269 P CA 1.513 64.620 63.100 0.012 0.000 0.832 269 P CB 0.005 31.711 31.700 0.009 0.000 0.787 270 Q N -0.840 118.968 119.800 0.014 0.000 1.990 270 Q HA -0.117 4.218 4.340 -0.008 0.000 0.200 270 Q C 2.414 178.426 176.000 0.020 0.000 0.980 270 Q CA 1.377 57.189 55.803 0.016 0.000 0.832 270 Q CB -1.722 27.025 28.738 0.015 0.000 0.897 270 Q HN 0.250 nan 8.270 nan 0.000 0.427 271 C N 0.997 120.309 119.300 0.021 0.000 2.403 271 C HA -0.106 4.349 4.460 -0.008 0.000 0.282 271 C C 2.837 177.843 174.990 0.026 0.000 1.297 271 C CA 0.698 59.730 59.018 0.024 0.000 1.785 271 C CB -0.998 26.756 27.740 0.024 0.000 1.963 271 C HN 0.459 nan 8.230 nan 0.000 0.507 272 M N 0.268 119.881 119.600 0.022 0.000 2.156 272 M HA -0.097 4.378 4.480 -0.008 0.000 0.264 272 M C 2.601 178.914 176.300 0.022 0.000 1.067 272 M CA 1.841 57.154 55.300 0.021 0.000 1.131 272 M CB -0.588 32.022 32.600 0.017 0.000 1.368 272 M HN 0.448 nan 8.290 nan 0.000 0.416 273 A N 0.573 123.406 122.820 0.021 0.000 1.851 273 A HA -0.173 4.142 4.320 -0.008 0.000 0.216 273 A C 2.196 179.800 177.584 0.033 0.000 1.195 273 A CA 1.446 53.497 52.037 0.023 0.000 0.622 273 A CB -0.700 18.312 19.000 0.020 0.000 0.831 273 A HN 0.341 nan 8.150 nan 0.000 0.444 274 R N -0.775 119.747 120.500 0.037 0.000 2.115 274 R HA -0.223 4.112 4.340 -0.008 0.000 0.239 274 R C 2.456 178.789 176.300 0.055 0.000 1.133 274 R CA 2.092 58.221 56.100 0.048 0.000 0.935 274 R CB -0.662 29.663 30.300 0.041 0.000 0.853 274 R HN 0.654 nan 8.270 nan 0.000 0.433 275 R N 0.883 121.410 120.500 0.045 0.000 2.117 275 R HA -0.195 4.140 4.340 -0.008 0.000 0.243 275 R C 2.117 178.443 176.300 0.043 0.000 1.143 275 R CA 1.929 58.056 56.100 0.045 0.000 0.968 275 R CB -0.060 30.263 30.300 0.038 0.000 0.863 275 R HN -0.030 nan 8.270 nan 0.000 0.444 276 K N -0.138 120.281 120.400 0.033 0.000 1.985 276 K HA -0.093 4.222 4.320 -0.008 0.000 0.210 276 K C 2.062 178.673 176.600 0.019 0.000 1.047 276 K CA 1.769 58.067 56.287 0.019 0.000 0.932 276 K CB -0.172 32.335 32.500 0.010 0.000 0.716 276 K HN 0.052 nan 8.250 nan 0.000 0.439 277 M N 1.087 120.714 119.600 0.045 0.000 2.073 277 M HA -0.244 4.231 4.480 -0.008 0.000 0.258 277 M C 2.096 178.486 176.300 0.150 0.000 1.070 277 M CA 1.768 57.120 55.300 0.086 0.000 1.103 277 M CB -1.129 31.566 32.600 0.159 0.000 1.321 277 M HN 0.254 nan 8.290 nan 0.000 0.405 278 Q N -0.841 119.052 119.800 0.155 0.000 2.077 278 Q HA -0.271 4.064 4.340 -0.008 0.000 0.206 278 Q C 2.118 178.197 176.000 0.132 0.000 0.989 278 Q CA 1.809 57.715 55.803 0.172 0.000 0.853 278 Q CB -0.306 28.498 28.738 0.110 0.000 0.907 278 Q HN 0.472 nan 8.270 nan 0.000 0.418 279 Q N 0.854 120.695 119.800 0.069 0.000 2.224 279 Q HA -0.161 4.174 4.340 -0.008 0.000 0.203 279 Q C 1.703 177.709 176.000 0.009 0.000 0.970 279 Q CA 1.545 57.373 55.803 0.042 0.000 0.865 279 Q CB 0.047 28.801 28.738 0.027 0.000 0.922 279 Q HN 0.359 nan 8.270 nan 0.000 0.445 280 K N -1.968 118.402 120.400 -0.050 0.000 2.228 280 K HA -0.102 4.213 4.320 -0.008 0.000 0.202 280 K C 1.144 177.637 176.600 -0.177 0.000 1.051 280 K CA 1.020 57.218 56.287 -0.149 0.000 0.960 280 K CB -0.210 32.134 32.500 -0.261 0.000 0.743 280 K HN 0.120 nan 8.250 nan 0.000 0.458 281 Y N 0.842 121.169 120.300 0.045 0.000 2.314 281 Y HA 0.014 4.569 4.550 0.008 0.000 0.294 281 Y C 2.040 177.960 175.900 0.034 0.000 1.119 281 Y CA 0.306 58.434 58.100 0.047 0.000 1.179 281 Y CB -0.248 38.250 38.460 0.064 0.000 1.025 281 Y HN 0.029 nan 8.280 nan 0.000 0.541 282 L N 0.244 121.570 121.223 0.172 0.000 2.131 282 L HA -0.126 4.209 4.340 -0.008 0.000 0.210 282 L C 2.251 179.165 176.870 0.074 0.000 1.092 282 L CA 1.833 56.740 54.840 0.111 0.000 0.759 282 L CB -0.928 41.185 42.059 0.089 0.000 0.903 282 L HN 0.137 nan 8.230 nan 0.000 0.435 283 A N -1.223 121.625 122.820 0.047 0.000 1.898 283 A HA -0.227 4.088 4.320 -0.008 0.000 0.216 283 A C 2.184 179.776 177.584 0.012 0.000 1.181 283 A CA 1.641 53.689 52.037 0.019 0.000 0.620 283 A CB -0.478 18.517 19.000 -0.007 0.000 0.819 283 A HN 0.624 nan 8.150 nan 0.000 0.442 284 Q N -0.419 119.395 119.800 0.023 0.000 2.050 284 Q HA -0.118 4.217 4.340 -0.008 0.000 0.202 284 Q C 2.083 178.068 176.000 -0.024 0.000 0.980 284 Q CA 1.554 57.361 55.803 0.007 0.000 0.840 284 Q CB -0.343 28.432 28.738 0.061 0.000 0.898 284 Q HN 0.730 nan 8.270 nan 0.000 0.424 285 I N 0.940 121.532 120.570 0.037 0.000 2.127 285 I HA -0.272 3.893 4.170 -0.008 0.000 0.241 285 I C 2.249 178.392 176.117 0.043 0.000 1.075 285 I CA 1.058 62.397 61.300 0.065 0.000 1.334 285 I CB -0.428 37.659 38.000 0.145 0.000 1.040 285 I HN 0.217 nan 8.210 nan 0.000 0.405 286 E N 0.486 120.718 120.200 0.053 0.000 2.171 286 E HA -0.268 4.077 4.350 -0.008 0.000 0.197 286 E C 2.005 178.614 176.600 0.015 0.000 0.997 286 E CA 1.227 57.659 56.400 0.054 0.000 0.810 286 E CB -0.221 29.506 29.700 0.045 0.000 0.738 286 E HN 0.474 nan 8.360 nan 0.000 0.467 287 E N 0.314 120.493 120.200 -0.036 0.000 2.060 287 E HA -0.082 4.263 4.350 -0.008 0.000 0.189 287 E C 2.172 178.688 176.600 -0.141 0.000 0.974 287 E CA 0.220 56.582 56.400 -0.063 0.000 0.808 287 E CB 0.004 29.669 29.700 -0.058 0.000 0.768 287 E HN 0.118 nan 8.360 nan 0.000 0.453 288 L N 0.290 121.331 121.223 -0.303 0.000 2.191 288 L HA -0.164 4.171 4.340 -0.008 0.000 0.212 288 L C 0.594 177.081 176.870 -0.638 0.000 1.103 288 L CA 1.260 55.748 54.840 -0.587 0.000 0.769 288 L CB -0.328 41.124 42.059 -1.013 0.000 0.908 288 L HN 0.142 nan 8.230 nan 0.000 0.438 289 Y N -1.126 119.157 120.300 -0.028 0.000 2.638 289 Y HA 0.255 4.802 4.550 -0.006 0.000 0.367 289 Y C 1.329 177.308 175.900 0.133 0.000 1.001 289 Y CA -1.049 57.065 58.100 0.024 0.000 1.133 289 Y CB -0.445 37.871 38.460 -0.241 0.000 1.199 289 Y HN 0.061 nan 8.280 nan 0.000 0.642 290 E N 0.412 120.730 120.200 0.196 0.000 2.204 290 E HA -0.145 4.200 4.350 -0.008 0.000 0.194 290 E C 0.553 177.251 176.600 0.164 0.000 0.989 290 E CA 1.331 57.813 56.400 0.137 0.000 0.824 290 E CB 0.167 29.911 29.700 0.075 0.000 0.756 290 E HN 0.707 nan 8.360 nan 0.000 0.477 291 D N -0.498 120.061 120.400 0.264 0.000 2.325 291 D HA 0.000 4.635 4.640 -0.008 0.000 0.225 291 D C -0.027 176.356 176.300 0.138 0.000 1.096 291 D CA -0.081 54.022 54.000 0.173 0.000 0.844 291 D CB -0.544 40.339 40.800 0.139 0.000 0.925 291 D HN 0.013 nan 8.370 nan 0.000 0.513 292 F N 0.139 120.152 119.950 0.106 0.000 2.520 292 F HA 0.295 4.819 4.527 -0.006 0.000 0.322 292 F C 0.248 176.094 175.800 0.076 0.000 1.103 292 F CA -1.371 56.707 58.000 0.130 0.000 0.926 292 F CB 1.322 40.382 39.000 0.099 0.000 1.154 292 F HN -0.239 nan 8.300 nan 0.000 0.453 293 H N 1.960 121.173 119.070 0.238 0.000 3.086 293 H HA 0.249 4.799 4.556 -0.011 0.000 0.265 293 H C -0.232 175.197 175.328 0.169 0.000 1.092 293 H CA 0.007 56.157 56.048 0.170 0.000 1.487 293 H CB 0.669 30.507 29.762 0.126 0.000 1.514 293 H HN 0.302 nan 8.280 nan 0.000 0.497 294 V N 6.050 126.098 119.914 0.225 0.000 2.334 294 V HA 0.290 4.405 4.120 -0.008 0.000 0.267 294 V C -0.370 175.802 176.094 0.129 0.000 1.040 294 V CA -0.668 61.733 62.300 0.168 0.000 0.866 294 V CB 0.653 32.565 31.823 0.149 0.000 1.019 294 V HN 0.528 nan 8.190 nan 0.000 0.468 295 V N 7.676 127.654 119.914 0.107 0.000 2.407 295 V HA 0.631 4.746 4.120 -0.008 0.000 0.278 295 V C -0.110 176.015 176.094 0.051 0.000 1.037 295 V CA -0.500 61.846 62.300 0.076 0.000 0.900 295 V CB 1.417 33.274 31.823 0.056 0.000 0.983 295 V HN 0.981 nan 8.190 nan 0.000 0.459 296 K N 6.024 126.452 120.400 0.047 0.000 2.235 296 K HA 0.710 5.025 4.320 -0.008 0.000 0.266 296 K C -0.814 175.783 176.600 -0.004 0.000 0.980 296 K CA -0.493 55.814 56.287 0.034 0.000 0.849 296 K CB 2.057 34.589 32.500 0.054 0.000 1.098 296 K HN 0.699 nan 8.250 nan 0.000 0.445 297 V N 2.441 122.327 119.914 -0.045 0.000 2.876 297 V HA 0.635 4.750 4.120 -0.008 0.000 0.312 297 V C -2.852 173.149 176.094 -0.155 0.000 1.085 297 V CA -2.537 59.675 62.300 -0.148 0.000 0.945 297 V CB 2.119 33.835 31.823 -0.178 0.000 1.017 297 V HN 0.540 nan 8.190 nan 0.000 0.428 298 P HA 0.288 nan 4.420 nan 0.000 0.279 298 P C -1.423 175.821 177.300 -0.093 0.000 1.276 298 P CA -0.391 62.555 63.100 -0.257 0.000 0.801 298 P CB 0.378 31.740 31.700 -0.563 0.000 1.127 299 Q N 0.791 120.561 119.800 -0.051 0.000 2.307 299 Q HA 0.322 4.657 4.340 -0.008 0.000 0.259 299 Q C -0.727 175.276 176.000 0.004 0.000 0.998 299 Q CA -0.677 55.125 55.803 -0.002 0.000 0.923 299 Q CB 0.191 28.931 28.738 0.004 0.000 1.196 299 Q HN 0.267 nan 8.270 nan 0.000 0.416 300 V N 3.321 123.257 119.914 0.038 0.000 2.498 300 V HA 0.271 4.386 4.120 -0.008 0.000 0.279 300 V C -1.940 174.164 176.094 0.017 0.000 1.048 300 V CA -1.429 60.896 62.300 0.042 0.000 0.967 300 V CB 0.715 32.587 31.823 0.082 0.000 0.988 300 V HN 0.809 nan 8.190 nan 0.000 0.473 301 P HA 0.066 nan 4.420 nan 0.000 0.216 301 P C 0.595 177.896 177.300 0.003 0.000 1.153 301 P CA 1.539 64.646 63.100 0.012 0.000 0.848 301 P CB 0.153 31.864 31.700 0.019 0.000 0.787 302 A N 0.010 122.832 122.820 0.003 0.000 2.304 302 A HA 0.251 4.566 4.320 -0.008 0.000 0.301 302 A C 0.088 177.653 177.584 -0.031 0.000 1.132 302 A CA -0.545 51.487 52.037 -0.009 0.000 0.819 302 A CB 0.057 19.056 19.000 -0.002 0.000 1.094 302 A HN 0.083 nan 8.150 nan 0.000 0.492 303 E N 1.276 121.450 120.200 -0.042 0.000 2.384 303 E HA 0.280 4.625 4.350 -0.008 0.000 0.266 303 E C -0.832 175.710 176.600 -0.097 0.000 1.012 303 E CA -0.303 56.053 56.400 -0.073 0.000 0.901 303 E CB 0.537 30.200 29.700 -0.062 0.000 0.967 303 E HN 0.368 nan 8.360 nan 0.000 0.435 304 V N 6.412 126.226 119.914 -0.166 0.000 2.415 304 V HA 0.201 4.316 4.120 -0.008 0.000 0.267 304 V C 0.426 176.413 176.094 -0.178 0.000 1.042 304 V CA 0.444 62.620 62.300 -0.206 0.000 1.000 304 V CB 0.122 31.694 31.823 -0.418 0.000 1.015 304 V HN 0.630 nan 8.190 nan 0.000 0.478 305 R N 3.333 123.765 120.500 -0.113 0.000 2.604 305 R HA 0.633 4.968 4.340 -0.008 0.000 0.270 305 R C -0.263 176.014 176.300 -0.038 0.000 1.052 305 R CA 0.165 56.212 56.100 -0.088 0.000 0.902 305 R CB 2.186 32.452 30.300 -0.057 0.000 1.233 305 R HN 1.028 nan 8.270 nan 0.000 0.455 306 G N 0.779 109.572 108.800 -0.012 0.000 2.712 306 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.686 306 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.686 306 G C 0.400 175.369 174.900 0.115 0.000 1.181 306 G CA -0.170 44.967 45.100 0.062 0.000 0.762 306 G HN 0.715 nan 8.290 nan 0.000 0.641 307 T N -2.188 112.497 114.554 0.219 0.000 3.163 307 T HA 0.155 4.500 4.350 -0.008 0.000 0.260 307 T C 1.335 176.158 174.700 0.206 0.000 1.156 307 T CA 1.942 64.243 62.100 0.336 0.000 1.072 307 T CB 0.145 69.238 68.868 0.375 0.000 0.937 307 T HN 0.473 nan 8.240 nan 0.000 0.528 308 E N 0.486 120.759 120.200 0.120 0.000 2.290 308 E HA 0.364 4.709 4.350 -0.008 0.000 0.199 308 E C 2.447 179.101 176.600 0.090 0.000 0.912 308 E CA 0.868 57.319 56.400 0.085 0.000 0.924 308 E CB -0.208 29.521 29.700 0.049 0.000 0.901 308 E HN 0.578 nan 8.360 nan 0.000 0.487 309 A N 1.365 124.228 122.820 0.072 0.000 1.930 309 A HA -0.095 4.220 4.320 -0.008 0.000 0.217 309 A C 2.308 179.947 177.584 0.093 0.000 1.175 309 A CA 0.925 53.001 52.037 0.065 0.000 0.627 309 A CB -0.611 18.401 19.000 0.020 0.000 0.815 309 A HN 0.149 nan 8.150 nan 0.000 0.443 310 L N -0.828 120.439 121.223 0.075 0.000 2.027 310 L HA -0.193 4.142 4.340 -0.008 0.000 0.206 310 L C 2.632 179.617 176.870 0.193 0.000 1.074 310 L CA 1.695 56.586 54.840 0.084 0.000 0.745 310 L CB -0.433 41.627 42.059 0.003 0.000 0.898 310 L HN 0.350 nan 8.230 nan 0.000 0.433 311 K N -0.407 120.123 120.400 0.217 0.000 2.044 311 K HA -0.183 4.132 4.320 -0.008 0.000 0.210 311 K C 2.251 178.949 176.600 0.163 0.000 1.049 311 K CA 1.904 58.321 56.287 0.216 0.000 0.927 311 K CB -0.167 32.448 32.500 0.192 0.000 0.713 311 K HN 0.155 nan 8.250 nan 0.000 0.443 312 S N 0.327 116.115 115.700 0.146 0.000 2.402 312 S HA -0.119 4.346 4.470 -0.008 0.000 0.229 312 S C 1.538 176.220 174.600 0.135 0.000 1.021 312 S CA 0.926 59.199 58.200 0.121 0.000 0.974 312 S CB -0.240 63.024 63.200 0.107 0.000 0.800 312 S HN 0.290 nan 8.310 nan 0.000 0.484 313 F N 2.837 122.803 119.950 0.027 0.000 2.163 313 F HA -0.118 4.397 4.527 -0.020 0.000 0.297 313 F C 2.548 178.354 175.800 0.010 0.000 1.094 313 F CA 1.475 59.480 58.000 0.007 0.000 1.290 313 F CB -0.577 38.412 39.000 -0.019 0.000 1.017 313 F HN 0.266 nan 8.300 nan 0.000 0.483 314 S N -0.402 115.406 115.700 0.180 0.000 2.462 314 S HA -0.262 4.203 4.470 -0.008 0.000 0.243 314 S C 1.838 176.421 174.600 -0.028 0.000 1.003 314 S CA 1.386 59.636 58.200 0.083 0.000 0.970 314 S CB -0.688 62.583 63.200 0.118 0.000 0.762 314 S HN 0.514 nan 8.310 nan 0.000 0.510 315 E N 1.861 122.040 120.200 -0.034 0.000 2.097 315 E HA -0.104 4.241 4.350 -0.008 0.000 0.196 315 E C 1.984 178.540 176.600 -0.072 0.000 1.000 315 E CA 1.843 58.225 56.400 -0.031 0.000 0.804 315 E CB -0.440 29.256 29.700 -0.006 0.000 0.740 315 E HN 0.784 nan 8.360 nan 0.000 0.454 316 M N -0.602 118.890 119.600 -0.180 0.000 2.619 316 M HA -0.003 4.472 4.480 -0.008 0.000 0.251 316 M C 1.030 177.248 176.300 -0.137 0.000 1.106 316 M CA 0.372 55.575 55.300 -0.163 0.000 1.086 316 M CB 0.123 32.537 32.600 -0.310 0.000 1.465 316 M HN 0.049 nan 8.290 nan 0.000 0.506 317 L N 0.288 121.431 121.223 -0.133 0.000 2.341 317 L HA -0.011 4.324 4.340 -0.008 0.000 0.214 317 L C 2.211 179.061 176.870 -0.033 0.000 1.115 317 L CA 1.001 55.798 54.840 -0.072 0.000 0.820 317 L CB -0.350 41.677 42.059 -0.052 0.000 0.944 317 L HN 0.310 nan 8.230 nan 0.000 0.452 318 V N -5.291 114.608 119.914 -0.025 0.000 3.645 318 V HA 0.269 4.384 4.120 -0.008 0.000 0.275 318 V C 0.498 176.595 176.094 0.004 0.000 1.356 318 V CA -0.128 62.167 62.300 -0.007 0.000 1.051 318 V CB -0.115 31.706 31.823 -0.004 0.000 0.828 318 V HN 0.177 nan 8.190 nan 0.000 0.441 319 K N 2.041 122.443 120.400 0.003 0.000 2.604 319 K HA 0.517 4.832 4.320 -0.008 0.000 0.247 319 K C -2.948 173.669 176.600 0.028 0.000 0.956 319 K CA -1.791 54.505 56.287 0.014 0.000 0.896 319 K CB 1.947 34.453 32.500 0.010 0.000 1.131 319 K HN 0.087 nan 8.250 nan 0.000 0.440 320 P HA -0.184 nan 4.420 nan 0.000 0.263 320 P C -1.148 176.199 177.300 0.078 0.000 1.168 320 P CA 0.320 63.455 63.100 0.058 0.000 0.759 320 P CB 0.164 31.892 31.700 0.045 0.000 0.782 321 Y N 4.501 124.783 120.300 -0.030 0.000 2.323 321 Y HA 0.494 5.044 4.550 -0.000 0.000 0.331 321 Y C -0.501 175.390 175.900 -0.015 0.000 1.092 321 Y CA -0.252 57.828 58.100 -0.033 0.000 1.150 321 Y CB 0.808 39.235 38.460 -0.055 0.000 1.200 321 Y HN 0.177 nan 8.280 nan 0.000 0.472 322 V N 0.000 119.542 119.914 -0.620 0.000 2.409 322 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 322 V CA 0.000 62.022 62.300 -0.463 0.000 1.235 322 V CB 0.000 31.708 31.823 -0.191 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556