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 3gnd_1_T DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.896 174.900 -0.007 0.000 0.946 10 G CA 0.000 45.106 45.100 0.010 0.000 0.502 11 K N 0.495 120.899 120.400 0.007 0.000 2.318 11 K HA 0.532 4.852 4.320 -0.000 0.000 0.249 11 K C -1.759 174.810 176.600 -0.052 0.000 0.942 11 K CA -0.957 55.291 56.287 -0.066 0.000 0.808 11 K CB 2.533 34.993 32.500 -0.067 0.000 1.189 11 K HN 0.056 nan 8.250 nan 0.000 0.428 12 D N 2.134 122.435 120.400 -0.166 0.000 2.454 12 D HA 0.223 4.863 4.640 -0.000 0.000 0.247 12 D C -0.579 175.626 176.300 -0.159 0.000 1.129 12 D CA -0.496 53.457 54.000 -0.079 0.000 0.877 12 D CB 0.331 41.101 40.800 -0.049 0.000 1.082 12 D HN 0.344 nan 8.370 nan 0.000 0.537 13 F N 1.798 121.749 119.950 0.002 0.000 2.773 13 F HA 0.243 4.770 4.527 -0.000 0.000 0.304 13 F C 1.429 177.231 175.800 0.003 0.000 1.129 13 F CA -0.341 57.660 58.000 0.002 0.000 1.378 13 F CB -0.109 38.892 39.000 0.001 0.000 1.095 13 F HN 0.288 nan 8.300 nan 0.000 0.565 14 R N 1.272 121.848 120.500 0.126 0.000 2.828 14 R HA -0.240 4.100 4.340 -0.000 0.000 0.233 14 R C 1.111 177.467 176.300 0.093 0.000 0.821 14 R CA 0.741 56.891 56.100 0.083 0.000 0.563 14 R CB -1.195 29.133 30.300 0.045 0.000 1.117 14 R HN 0.441 nan 8.270 nan 0.000 0.508 15 T N -2.850 111.765 114.554 0.101 0.000 3.160 15 T HA -0.076 4.274 4.350 -0.000 0.000 0.257 15 T C 0.955 175.681 174.700 0.043 0.000 1.147 15 T CA 0.835 62.977 62.100 0.070 0.000 1.064 15 T CB 0.001 68.898 68.868 0.048 0.000 0.949 15 T HN 0.582 nan 8.240 nan 0.000 0.526 16 D N 0.109 120.533 120.400 0.040 0.000 2.340 16 D HA 0.043 4.683 4.640 -0.000 0.000 0.220 16 D C 0.865 177.181 176.300 0.027 0.000 1.039 16 D CA 0.123 54.140 54.000 0.028 0.000 0.866 16 D CB -0.118 40.697 40.800 0.025 0.000 0.913 16 D HN 0.549 nan 8.370 nan 0.000 0.523 17 Q N 0.841 120.661 119.800 0.032 0.000 2.490 17 Q HA 0.336 4.676 4.340 -0.000 0.000 0.255 17 Q C -2.708 173.311 176.000 0.032 0.000 0.997 17 Q CA -1.945 53.876 55.803 0.029 0.000 0.709 17 Q CB 1.547 30.302 28.738 0.028 0.000 1.255 17 Q HN -0.054 nan 8.270 nan 0.000 0.486 18 P HA -0.030 nan 4.420 nan 0.000 0.271 18 P C -1.052 176.266 177.300 0.029 0.000 1.218 18 P CA -0.235 62.882 63.100 0.028 0.000 0.780 18 P CB 0.578 32.291 31.700 0.021 0.000 0.901 19 Q N 2.183 122.002 119.800 0.032 0.000 2.311 19 Q HA 0.120 4.460 4.340 -0.000 0.000 0.272 19 Q C -0.729 175.289 176.000 0.030 0.000 1.012 19 Q CA 0.293 56.115 55.803 0.033 0.000 0.891 19 Q CB 0.357 29.116 28.738 0.035 0.000 1.201 19 Q HN 0.294 nan 8.270 nan 0.000 0.391 20 K N 3.170 123.589 120.400 0.032 0.000 2.378 20 K HA 0.358 4.678 4.320 -0.000 0.000 0.252 20 K C -1.092 175.530 176.600 0.038 0.000 0.931 20 K CA -0.981 55.325 56.287 0.031 0.000 0.794 20 K CB 1.350 33.867 32.500 0.028 0.000 1.181 20 K HN 0.624 nan 8.250 nan 0.000 0.425 21 N N 2.206 120.930 118.700 0.040 0.000 2.492 21 N HA 0.117 4.857 4.740 -0.000 0.000 0.262 21 N C -0.305 175.238 175.510 0.055 0.000 1.202 21 N CA 0.152 53.233 53.050 0.050 0.000 0.926 21 N CB 0.434 38.950 38.487 0.049 0.000 1.078 21 N HN 0.410 nan 8.380 nan 0.000 0.454 22 I N 3.493 124.104 120.570 0.068 0.000 2.352 22 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 22 I C -1.576 174.593 176.117 0.088 0.000 1.036 22 I CA -1.612 59.730 61.300 0.070 0.000 1.336 22 I CB 0.450 38.496 38.000 0.076 0.000 1.407 22 I HN 0.254 nan 8.210 nan 0.000 0.497 23 P HA 0.081 nan 4.420 nan 0.000 0.271 23 P C -0.861 176.512 177.300 0.121 0.000 1.216 23 P CA -0.175 62.975 63.100 0.083 0.000 0.776 23 P CB 0.371 32.096 31.700 0.041 0.000 0.881 24 F N 2.222 122.159 119.950 -0.022 0.000 2.361 24 F HA 0.244 4.771 4.527 -0.000 0.000 0.364 24 F C 1.356 177.129 175.800 -0.045 0.000 1.120 24 F CA -0.211 57.766 58.000 -0.040 0.000 1.102 24 F CB 0.902 39.870 39.000 -0.053 0.000 1.183 24 F HN 0.333 nan 8.300 nan 0.000 0.476 25 T N 3.054 117.377 114.554 -0.384 0.000 3.060 25 T HA 0.117 4.467 4.350 -0.000 0.000 0.249 25 T C 0.614 175.125 174.700 -0.314 0.000 1.079 25 T CA -0.208 61.738 62.100 -0.256 0.000 1.013 25 T CB -0.278 68.473 68.868 -0.195 0.000 0.975 25 T HN 0.376 nan 8.240 nan 0.000 0.518 26 L N 3.001 123.893 121.223 -0.551 0.000 2.601 26 L HA 0.192 4.532 4.340 -0.000 0.000 0.277 26 L C 0.571 177.313 176.870 -0.213 0.000 1.219 26 L CA -0.078 54.524 54.840 -0.396 0.000 0.915 26 L CB -0.078 41.716 42.059 -0.441 0.000 1.160 26 L HN 0.213 nan 8.230 nan 0.000 0.494 27 K N 5.092 125.361 120.400 -0.217 0.000 2.441 27 K HA 0.065 4.385 4.320 -0.000 0.000 0.273 27 K C 1.081 177.613 176.600 -0.113 0.000 1.090 27 K CA 0.982 57.176 56.287 -0.155 0.000 1.158 27 K CB -0.351 32.046 32.500 -0.172 0.000 0.847 27 K HN 1.028 nan 8.250 nan 0.000 0.483 28 G N 3.107 111.868 108.800 -0.064 0.000 2.168 28 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 28 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 28 G C 0.312 175.206 174.900 -0.010 0.000 0.997 28 G CA 0.247 45.323 45.100 -0.040 0.000 0.708 28 G HN 0.686 nan 8.290 nan 0.000 0.520 29 C N 0.395 119.717 119.300 0.037 0.000 2.849 29 C HA 0.611 5.071 4.460 -0.000 0.000 0.271 29 C C 2.081 177.182 174.990 0.185 0.000 1.519 29 C CA -0.013 59.068 59.018 0.106 0.000 1.783 29 C CB -0.137 27.718 27.740 0.192 0.000 2.869 29 C HN 0.775 nan 8.230 nan 0.000 0.527 30 G N 0.270 109.151 108.800 0.135 0.000 3.088 30 G HA2 0.390 4.350 3.960 -0.000 0.000 0.212 30 G HA3 0.390 4.350 3.960 -0.000 0.000 0.212 30 G C 0.791 175.717 174.900 0.043 0.000 1.173 30 G CA 0.859 46.046 45.100 0.145 0.000 0.779 30 G HN 0.621 nan 8.290 nan 0.000 0.540 31 A N 0.356 123.179 122.820 0.005 0.000 2.806 31 A HA 0.673 4.993 4.320 -0.000 0.000 0.266 31 A C -0.114 177.447 177.584 -0.038 0.000 0.926 31 A CA -0.359 51.670 52.037 -0.015 0.000 1.068 31 A CB 0.100 19.097 19.000 -0.005 0.000 1.189 31 A HN 0.196 nan 8.150 nan 0.000 0.481 32 L N -0.442 120.733 121.223 -0.080 0.000 2.322 32 L HA 0.474 4.814 4.340 -0.000 0.000 0.269 32 L C 0.043 176.848 176.870 -0.109 0.000 1.012 32 L CA -1.107 53.678 54.840 -0.092 0.000 0.815 32 L CB 1.443 43.432 42.059 -0.116 0.000 1.295 32 L HN 0.307 nan 8.230 nan 0.000 0.438 33 D N -0.173 120.191 120.400 -0.060 0.000 2.362 33 D HA -0.106 4.534 4.640 -0.000 0.000 0.238 33 D C 0.550 176.841 176.300 -0.016 0.000 1.212 33 D CA 0.330 54.323 54.000 -0.011 0.000 0.902 33 D CB 0.793 41.607 40.800 0.023 0.000 1.180 33 D HN 0.410 nan 8.370 nan 0.000 0.445 34 W N 2.104 123.334 121.300 -0.116 0.000 2.317 34 W HA -0.141 4.518 4.660 -0.000 0.000 0.318 34 W C 2.176 178.627 176.519 -0.114 0.000 1.227 34 W CA 2.126 59.394 57.345 -0.128 0.000 1.269 34 W CB -0.628 28.783 29.460 -0.081 0.000 1.155 34 W HN 0.561 nan 8.180 nan 0.000 0.484 35 G N 0.174 109.180 108.800 0.342 0.000 2.440 35 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.218 35 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.218 35 G C 1.469 176.352 174.900 -0.027 0.000 1.154 35 G CA 1.235 46.474 45.100 0.231 0.000 0.767 35 G HN 0.395 nan 8.290 nan 0.000 0.552 36 M N -0.133 119.434 119.600 -0.056 0.000 2.175 36 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 36 M C 2.715 178.915 176.300 -0.167 0.000 1.063 36 M CA 1.408 56.658 55.300 -0.084 0.000 1.119 36 M CB -0.079 32.483 32.600 -0.064 0.000 1.377 36 M HN 0.256 nan 8.290 nan 0.000 0.415 37 Q N -1.043 118.555 119.800 -0.338 0.000 2.170 37 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 37 Q C 2.171 177.920 176.000 -0.417 0.000 0.976 37 Q CA 1.759 57.231 55.803 -0.552 0.000 0.858 37 Q CB -0.184 27.878 28.738 -1.128 0.000 0.907 37 Q HN 0.566 nan 8.270 nan 0.000 0.433 38 S N 0.512 115.881 115.700 -0.551 0.000 2.356 38 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 38 S C 1.857 176.349 174.600 -0.180 0.000 1.032 38 S CA 1.003 58.899 58.200 -0.508 0.000 1.005 38 S CB 0.035 62.815 63.200 -0.700 0.000 0.867 38 S HN 0.279 nan 8.310 nan 0.000 0.449 39 R N 0.342 120.777 120.500 -0.109 0.000 2.091 39 R HA 0.001 4.341 4.340 -0.000 0.000 0.238 39 R C 2.376 178.683 176.300 0.011 0.000 1.136 39 R CA 1.587 57.667 56.100 -0.033 0.000 0.959 39 R CB -0.589 29.700 30.300 -0.017 0.000 0.856 39 R HN 0.414 nan 8.270 nan 0.000 0.437 40 L N 0.259 121.512 121.223 0.050 0.000 2.131 40 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 40 L C 2.131 179.146 176.870 0.243 0.000 1.092 40 L CA 1.033 55.988 54.840 0.191 0.000 0.759 40 L CB -0.204 41.993 42.059 0.231 0.000 0.903 40 L HN 0.143 nan 8.230 nan 0.000 0.435 41 S N -0.769 115.028 115.700 0.162 0.000 2.489 41 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 41 S C 1.928 176.565 174.600 0.063 0.000 0.995 41 S CA 0.555 58.839 58.200 0.139 0.000 0.934 41 S CB -0.072 63.191 63.200 0.106 0.000 0.771 41 S HN 0.378 nan 8.310 nan 0.000 0.522 42 R N 0.470 120.985 120.500 0.025 0.000 2.148 42 R HA 0.159 4.499 4.340 -0.000 0.000 0.223 42 R C 1.749 178.025 176.300 -0.041 0.000 1.088 42 R CA 0.895 56.991 56.100 -0.007 0.000 0.985 42 R CB -0.239 30.051 30.300 -0.016 0.000 0.880 42 R HN 0.417 nan 8.270 nan 0.000 0.451 43 I N -0.602 119.925 120.570 -0.072 0.000 2.429 43 I HA -0.055 4.115 4.170 -0.000 0.000 0.247 43 I C 0.133 176.020 176.117 -0.384 0.000 1.099 43 I CA 0.570 61.709 61.300 -0.268 0.000 1.422 43 I CB 0.187 37.945 38.000 -0.405 0.000 1.112 43 I HN -0.106 nan 8.210 nan 0.000 0.430 44 F N 2.193 122.151 119.950 0.014 0.000 2.334 44 F HA 0.251 4.778 4.527 -0.000 0.000 0.367 44 F C 0.613 176.416 175.800 0.004 0.000 1.115 44 F CA -0.973 57.032 58.000 0.009 0.000 1.116 44 F CB -0.071 38.917 39.000 -0.021 0.000 1.230 44 F HN -0.036 nan 8.300 nan 0.000 0.484 45 N N 5.843 124.638 118.700 0.159 0.000 2.315 45 N HA -0.075 4.665 4.740 -0.000 0.000 0.270 45 N C -1.709 173.840 175.510 0.066 0.000 1.329 45 N CA -0.916 52.189 53.050 0.092 0.000 0.860 45 N CB 0.929 39.470 38.487 0.089 0.000 1.095 45 N HN 0.227 nan 8.380 nan 0.000 0.487 46 P HA -0.169 nan 4.420 nan 0.000 0.216 46 P C 1.050 178.329 177.300 -0.036 0.000 1.150 46 P CA 1.424 64.504 63.100 -0.033 0.000 0.843 46 P CB 0.332 32.021 31.700 -0.018 0.000 0.787 47 K N -0.645 119.752 120.400 -0.004 0.000 1.984 47 K HA -0.069 4.251 4.320 -0.000 0.000 0.209 47 K C 2.127 178.733 176.600 0.011 0.000 1.046 47 K CA 2.310 58.599 56.287 0.002 0.000 0.934 47 K CB -1.707 30.801 32.500 0.015 0.000 0.717 47 K HN 0.307 nan 8.250 nan 0.000 0.438 48 T N -2.753 111.830 114.554 0.049 0.000 3.054 48 T HA 0.150 4.500 4.350 -0.000 0.000 0.259 48 T C 1.428 176.148 174.700 0.034 0.000 1.092 48 T CA 0.912 63.051 62.100 0.065 0.000 1.121 48 T CB 0.078 69.048 68.868 0.171 0.000 0.912 48 T HN 0.408 nan 8.240 nan 0.000 0.489 49 G N 1.318 110.143 108.800 0.041 0.000 2.155 49 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 49 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 49 G C -0.057 174.906 174.900 0.105 0.000 0.983 49 G CA 0.599 45.706 45.100 0.012 0.000 0.676 49 G HN 0.733 nan 8.290 nan 0.000 0.528 50 K N -1.259 119.240 120.400 0.165 0.000 2.349 50 K HA 0.839 5.159 4.320 -0.000 0.000 0.243 50 K C -0.589 176.104 176.600 0.155 0.000 1.058 50 K CA -0.424 55.951 56.287 0.146 0.000 0.871 50 K CB 2.121 34.545 32.500 -0.126 0.000 1.337 50 K HN 0.137 nan 8.250 nan 0.000 0.469 51 T N -0.051 114.496 114.554 -0.012 0.000 2.982 51 T HA 0.365 4.715 4.350 -0.000 0.000 0.321 51 T C -1.858 172.791 174.700 -0.085 0.000 1.229 51 T CA -0.610 61.449 62.100 -0.068 0.000 1.044 51 T CB 1.296 69.954 68.868 -0.350 0.000 1.184 51 T HN 0.182 nan 8.240 nan 0.000 0.477 52 V N 5.834 125.760 119.914 0.019 0.000 2.334 52 V HA 0.531 4.651 4.120 -0.000 0.000 0.281 52 V C 0.043 176.159 176.094 0.038 0.000 1.016 52 V CA -0.622 61.694 62.300 0.026 0.000 0.832 52 V CB 1.175 33.053 31.823 0.092 0.000 0.999 52 V HN 0.892 nan 8.190 nan 0.000 0.439 53 M N 5.865 125.476 119.600 0.019 0.000 2.167 53 M HA 0.541 5.021 4.480 -0.000 0.000 0.333 53 M C -1.211 175.153 176.300 0.106 0.000 1.030 53 M CA -0.992 54.328 55.300 0.033 0.000 0.963 53 M CB 1.524 34.108 32.600 -0.026 0.000 1.589 53 M HN 0.589 nan 8.290 nan 0.000 0.431 54 L N 5.760 127.093 121.223 0.184 0.000 2.268 54 L HA 0.620 4.960 4.340 -0.000 0.000 0.289 54 L C -0.721 176.395 176.870 0.410 0.000 1.064 54 L CA 0.133 55.159 54.840 0.310 0.000 0.824 54 L CB 0.662 42.952 42.059 0.385 0.000 1.202 54 L HN 0.723 nan 8.230 nan 0.000 0.433 55 A N 5.741 128.798 122.820 0.395 0.000 2.260 55 A HA 0.613 4.933 4.320 -0.000 0.000 0.308 55 A C -0.429 177.552 177.584 0.662 0.000 1.254 55 A CA -0.462 51.782 52.037 0.345 0.000 0.874 55 A CB -0.221 18.896 19.000 0.196 0.000 1.153 55 A HN 0.825 nan 8.150 nan 0.000 0.527 56 F N 1.200 121.336 119.950 0.310 0.000 2.677 56 F HA 0.291 4.818 4.527 0.000 0.000 0.388 56 F C 0.336 176.292 175.800 0.259 0.000 1.400 56 F CA -0.824 57.383 58.000 0.345 0.000 1.162 56 F CB 0.474 39.573 39.000 0.165 0.000 1.135 56 F HN 0.421 nan 8.300 nan 0.000 0.516 57 D N -0.979 119.479 120.400 0.096 0.000 2.349 57 D HA -0.098 4.542 4.640 -0.000 0.000 0.214 57 D C 1.386 177.848 176.300 0.270 0.000 1.063 57 D CA 0.293 54.351 54.000 0.097 0.000 0.847 57 D CB -0.788 40.016 40.800 0.007 0.000 0.933 57 D HN 0.518 nan 8.370 nan 0.000 0.513 58 H N 1.073 120.274 119.070 0.220 0.000 2.431 58 H HA -0.107 4.449 4.556 0.000 0.000 0.297 58 H C 2.109 177.360 175.328 -0.128 0.000 1.115 58 H CA 1.491 57.589 56.048 0.082 0.000 1.277 58 H CB -0.378 29.433 29.762 0.082 0.000 1.372 58 H HN 0.384 nan 8.280 nan 0.000 0.516 59 G N 1.221 110.091 108.800 0.117 0.000 2.498 59 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 59 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 59 G C 1.506 176.422 174.900 0.028 0.000 1.119 59 G CA 0.691 45.798 45.100 0.012 0.000 0.766 59 G HN 0.674 nan 8.290 nan 0.000 0.552 60 Y N 0.628 120.981 120.300 0.088 0.000 2.384 60 Y HA 0.022 4.572 4.550 -0.000 0.000 0.289 60 Y C 1.711 177.753 175.900 0.237 0.000 1.152 60 Y CA 1.112 59.301 58.100 0.148 0.000 1.258 60 Y CB -0.494 38.066 38.460 0.165 0.000 0.979 60 Y HN 0.312 nan 8.280 nan 0.000 0.549 61 F N -1.792 117.913 119.950 -0.409 0.000 2.915 61 F HA 0.421 4.948 4.527 0.000 0.000 0.347 61 F C 1.061 176.768 175.800 -0.156 0.000 1.104 61 F CA -0.503 57.328 58.000 -0.280 0.000 1.126 61 F CB -0.115 38.627 39.000 -0.430 0.000 1.145 61 F HN -0.046 nan 8.300 nan 0.000 0.541 62 Q N 1.571 120.942 119.800 -0.716 0.000 2.217 62 Q HA 0.428 4.768 4.340 -0.000 0.000 0.217 62 Q C 1.177 177.044 176.000 -0.222 0.000 0.844 62 Q CA 0.168 55.660 55.803 -0.517 0.000 0.957 62 Q CB 1.316 29.675 28.738 -0.632 0.000 1.127 62 Q HN 0.582 nan 8.270 nan 0.000 0.503 63 G N 2.445 111.161 108.800 -0.140 0.000 2.601 63 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 63 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 63 G C -2.538 172.327 174.900 -0.059 0.000 1.294 63 G CA -0.800 44.262 45.100 -0.064 0.000 0.912 63 G HN 0.118 nan 8.290 nan 0.000 0.574 64 P HA 0.331 nan 4.420 nan 0.000 0.256 64 P C 0.407 177.677 177.300 -0.051 0.000 1.688 64 P CA 0.479 63.555 63.100 -0.039 0.000 1.162 64 P CB 0.426 32.109 31.700 -0.028 0.000 1.870 65 T N 2.205 116.721 114.554 -0.064 0.000 2.900 65 T HA 0.089 4.439 4.350 -0.000 0.000 0.307 65 T C 0.284 174.955 174.700 -0.048 0.000 1.065 65 T CA 0.060 62.124 62.100 -0.060 0.000 1.105 65 T CB -0.072 68.757 68.868 -0.065 0.000 0.979 65 T HN 0.162 nan 8.240 nan 0.000 0.544 66 T N 3.554 118.101 114.554 -0.012 0.000 2.871 66 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 66 T C 1.454 176.183 174.700 0.049 0.000 0.998 66 T CA 0.884 62.991 62.100 0.012 0.000 1.162 66 T CB 0.025 68.911 68.868 0.029 0.000 0.947 66 T HN 1.105 nan 8.240 nan 0.000 0.536 67 G N 2.717 111.522 108.800 0.009 0.000 2.234 67 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 67 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 67 G C 0.547 175.301 174.900 -0.243 0.000 0.997 67 G CA -0.015 45.091 45.100 0.011 0.000 0.623 67 G HN 0.658 nan 8.290 nan 0.000 0.514 68 L N 0.504 121.559 121.223 -0.282 0.000 3.014 68 L HA 0.357 4.697 4.340 -0.000 0.000 0.263 68 L C 1.852 178.634 176.870 -0.145 0.000 1.207 68 L CA 0.022 54.674 54.840 -0.313 0.000 1.017 68 L CB 0.531 42.379 42.059 -0.352 0.000 1.360 68 L HN 0.119 nan 8.230 nan 0.000 0.560 69 E N 0.721 120.858 120.200 -0.105 0.000 2.051 69 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 69 E C 0.605 177.172 176.600 -0.055 0.000 0.991 69 E CA 1.063 57.426 56.400 -0.062 0.000 0.799 69 E CB 0.163 29.835 29.700 -0.046 0.000 0.748 69 E HN 0.107 nan 8.360 nan 0.000 0.449 70 R N 0.937 121.393 120.500 -0.073 0.000 2.587 70 R HA 0.208 4.548 4.340 -0.000 0.000 0.283 70 R C 0.498 176.744 176.300 -0.089 0.000 1.472 70 R CA -0.188 55.875 56.100 -0.062 0.000 1.578 70 R CB 0.304 30.573 30.300 -0.052 0.000 1.130 70 R HN 0.135 nan 8.270 nan 0.000 0.602 71 I N 1.240 121.763 120.570 -0.079 0.000 2.236 71 I HA -0.328 3.842 4.170 -0.000 0.000 0.249 71 I C 1.814 177.867 176.117 -0.106 0.000 1.102 71 I CA 1.735 62.968 61.300 -0.111 0.000 1.365 71 I CB -0.551 37.454 38.000 0.008 0.000 1.051 71 I HN 0.411 nan 8.210 nan 0.000 0.420 72 D N 0.450 120.825 120.400 -0.041 0.000 2.264 72 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 72 D C 1.998 178.258 176.300 -0.066 0.000 0.966 72 D CA 1.068 55.055 54.000 -0.021 0.000 0.864 72 D CB -0.173 40.632 40.800 0.009 0.000 0.933 72 D HN 0.403 nan 8.370 nan 0.000 0.499 73 I N -0.189 120.328 120.570 -0.088 0.000 3.136 73 I HA -0.033 4.137 4.170 -0.000 0.000 0.262 73 I C 1.670 177.709 176.117 -0.131 0.000 1.132 73 I CA 0.063 61.308 61.300 -0.092 0.000 1.450 73 I CB 0.029 37.991 38.000 -0.065 0.000 1.315 73 I HN -0.187 nan 8.210 nan 0.000 0.460 74 N N 1.020 119.635 118.700 -0.142 0.000 2.250 74 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 74 N C 1.651 177.025 175.510 -0.227 0.000 1.017 74 N CA 1.227 54.187 53.050 -0.150 0.000 0.866 74 N CB 0.069 38.483 38.487 -0.120 0.000 0.985 74 N HN 0.188 nan 8.380 nan 0.000 0.429 75 I N 0.539 120.907 120.570 -0.338 0.000 2.852 75 I HA 0.149 4.319 4.170 -0.000 0.000 0.264 75 I C 2.118 177.665 176.117 -0.950 0.000 1.179 75 I CA 0.163 61.141 61.300 -0.537 0.000 1.480 75 I CB -1.500 36.114 38.000 -0.644 0.000 1.111 75 I HN -0.058 nan 8.210 nan 0.000 0.441 76 A N 2.535 124.878 122.820 -0.795 0.000 1.892 76 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 76 A C -0.104 177.017 177.584 -0.771 0.000 1.188 76 A CA 1.980 53.448 52.037 -0.947 0.000 0.631 76 A CB -2.128 16.695 19.000 -0.295 0.000 0.822 76 A HN 0.302 nan 8.150 nan 0.000 0.447 77 P HA 0.007 nan 4.420 nan 0.000 0.234 77 P C 0.933 178.171 177.300 -0.104 0.000 1.167 77 P CA 0.604 63.593 63.100 -0.184 0.000 0.763 77 P CB -0.031 31.610 31.700 -0.099 0.000 0.835 78 L N -3.296 117.774 121.223 -0.255 0.000 2.416 78 L HA 0.061 4.401 4.340 -0.000 0.000 0.216 78 L C 1.856 178.773 176.870 0.078 0.000 1.098 78 L CA 0.295 55.121 54.840 -0.023 0.000 0.840 78 L CB -0.683 41.335 42.059 -0.068 0.000 0.981 78 L HN -0.107 nan 8.230 nan 0.000 0.462 79 F N 1.737 121.705 119.950 0.031 0.000 2.065 79 F HA -0.291 4.236 4.527 0.000 0.000 0.298 79 F C 2.612 178.414 175.800 0.004 0.000 1.112 79 F CA 1.682 59.700 58.000 0.029 0.000 1.212 79 F CB -1.146 37.862 39.000 0.014 0.000 0.975 79 F HN 0.284 nan 8.300 nan 0.000 0.476 80 E N -0.713 119.546 120.200 0.098 0.000 2.209 80 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 80 E C 1.350 177.850 176.600 -0.168 0.000 0.993 80 E CA 1.778 58.123 56.400 -0.091 0.000 0.819 80 E CB -0.819 28.735 29.700 -0.244 0.000 0.745 80 E HN 0.533 nan 8.360 nan 0.000 0.477 81 H N 0.565 119.693 119.070 0.096 0.000 2.533 81 H HA 0.405 4.961 4.556 -0.000 0.000 0.271 81 H C 0.329 175.718 175.328 0.101 0.000 1.000 81 H CA 0.561 56.660 56.048 0.084 0.000 1.149 81 H CB 0.226 30.030 29.762 0.071 0.000 1.375 81 H HN 0.231 nan 8.280 nan 0.000 0.582 82 A N 0.514 123.445 122.820 0.184 0.000 2.337 82 A HA 0.279 4.599 4.320 -0.000 0.000 0.331 82 A C 0.377 178.028 177.584 0.112 0.000 1.137 82 A CA -0.690 51.449 52.037 0.170 0.000 0.807 82 A CB 1.334 20.463 19.000 0.216 0.000 1.250 82 A HN -0.028 nan 8.150 nan 0.000 0.468 83 D N -0.272 120.184 120.400 0.093 0.000 2.103 83 D HA 0.070 4.710 4.640 -0.000 0.000 0.199 83 D C 0.585 176.895 176.300 0.018 0.000 0.978 83 D CA 1.998 56.026 54.000 0.047 0.000 0.829 83 D CB 0.186 41.018 40.800 0.054 0.000 0.981 83 D HN 0.386 nan 8.370 nan 0.000 0.464 84 V N 0.170 120.097 119.914 0.021 0.000 2.971 84 V HA 0.402 4.522 4.120 -0.000 0.000 0.309 84 V C -1.651 174.474 176.094 0.051 0.000 1.130 84 V CA -0.905 61.394 62.300 -0.003 0.000 0.964 84 V CB 2.062 33.840 31.823 -0.075 0.000 1.029 84 V HN -0.074 nan 8.190 nan 0.000 0.427 85 L N 5.879 127.123 121.223 0.036 0.000 2.322 85 L HA 0.651 4.991 4.340 -0.000 0.000 0.279 85 L C -0.224 176.599 176.870 -0.078 0.000 1.036 85 L CA -0.473 54.420 54.840 0.088 0.000 0.807 85 L CB 1.672 43.777 42.059 0.077 0.000 1.226 85 L HN 0.780 nan 8.230 nan 0.000 0.433 86 M N 4.978 124.474 119.600 -0.172 0.000 2.190 86 M HA 0.631 5.111 4.480 -0.000 0.000 0.312 86 M C -0.789 175.137 176.300 -0.623 0.000 0.990 86 M CA -0.161 54.965 55.300 -0.289 0.000 0.927 86 M CB 1.303 33.809 32.600 -0.157 0.000 1.571 86 M HN 0.929 nan 8.290 nan 0.000 0.427 87 C N 0.380 119.376 119.300 -0.507 0.000 3.272 87 C HA 0.859 5.319 4.460 -0.000 0.000 0.363 87 C C 0.228 175.069 174.990 -0.248 0.000 1.514 87 C CA -0.125 58.582 59.018 -0.517 0.000 1.185 87 C CB 1.241 28.468 27.740 -0.855 0.000 1.716 87 C HN 0.984 nan 8.230 nan 0.000 0.440 88 T N -1.175 113.292 114.554 -0.145 0.000 2.847 88 T HA 0.450 4.800 4.350 -0.000 0.000 0.279 88 T C 1.088 175.752 174.700 -0.059 0.000 0.984 88 T CA 0.037 62.089 62.100 -0.080 0.000 0.988 88 T CB 0.815 69.680 68.868 -0.005 0.000 1.040 88 T HN 1.137 nan 8.240 nan 0.000 0.528 89 R N 0.289 120.762 120.500 -0.045 0.000 2.189 89 R HA 0.115 4.455 4.340 -0.000 0.000 0.218 89 R C 2.182 178.479 176.300 -0.005 0.000 1.074 89 R CA 1.089 57.171 56.100 -0.031 0.000 0.991 89 R CB -1.052 29.230 30.300 -0.030 0.000 0.883 89 R HN 0.700 nan 8.270 nan 0.000 0.457 90 G N 1.980 110.786 108.800 0.010 0.000 2.414 90 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 90 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 90 G C 1.447 176.373 174.900 0.043 0.000 1.188 90 G CA 0.500 45.618 45.100 0.029 0.000 0.783 90 G HN 0.127 nan 8.290 nan 0.000 0.537 91 I N 0.451 121.056 120.570 0.058 0.000 2.252 91 I HA -0.032 4.138 4.170 -0.000 0.000 0.245 91 I C 2.658 178.831 176.117 0.092 0.000 1.102 91 I CA 0.577 61.937 61.300 0.101 0.000 1.385 91 I CB -0.953 37.143 38.000 0.161 0.000 1.064 91 I HN 0.111 nan 8.210 nan 0.000 0.414 92 L N 1.215 122.463 121.223 0.041 0.000 1.971 92 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 92 L C 2.779 179.660 176.870 0.017 0.000 1.072 92 L CA 1.973 56.821 54.840 0.012 0.000 0.758 92 L CB -0.637 41.402 42.059 -0.034 0.000 0.889 92 L HN 0.115 nan 8.230 nan 0.000 0.433 93 R N -0.798 119.711 120.500 0.014 0.000 2.081 93 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 93 R C 2.375 178.691 176.300 0.027 0.000 1.131 93 R CA 1.710 57.819 56.100 0.014 0.000 0.960 93 R CB -0.548 29.758 30.300 0.010 0.000 0.856 93 R HN 0.679 nan 8.270 nan 0.000 0.436 94 S N 0.070 115.793 115.700 0.039 0.000 2.357 94 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 94 S C 1.947 176.581 174.600 0.056 0.000 1.031 94 S CA 1.252 59.479 58.200 0.044 0.000 0.982 94 S CB -0.130 63.098 63.200 0.047 0.000 0.853 94 S HN 0.272 nan 8.310 nan 0.000 0.458 95 V N -2.025 117.937 119.914 0.081 0.000 3.451 95 V HA 0.526 4.646 4.120 -0.000 0.000 0.288 95 V C 0.083 176.266 176.094 0.149 0.000 1.502 95 V CA -0.548 61.814 62.300 0.104 0.000 1.026 95 V CB 0.216 32.105 31.823 0.110 0.000 0.840 95 V HN 0.252 nan 8.190 nan 0.000 0.437 96 V N 3.999 123.983 119.914 0.116 0.000 2.368 96 V HA 0.428 4.548 4.120 -0.000 0.000 0.266 96 V C -2.279 173.825 176.094 0.016 0.000 1.045 96 V CA -1.380 60.947 62.300 0.046 0.000 0.899 96 V CB 0.865 32.635 31.823 -0.088 0.000 1.006 96 V HN 0.354 nan 8.190 nan 0.000 0.470 97 P HA 0.238 nan 4.420 nan 0.000 0.276 97 P C -2.129 175.170 177.300 -0.002 0.000 1.235 97 P CA -1.521 61.602 63.100 0.039 0.000 0.772 97 P CB 0.461 32.205 31.700 0.074 0.000 0.871 98 P HA -0.166 nan 4.420 nan 0.000 0.218 98 P C 1.072 178.367 177.300 -0.009 0.000 1.148 98 P CA 1.372 64.463 63.100 -0.015 0.000 0.822 98 P CB -0.251 31.445 31.700 -0.006 0.000 0.784 99 A N -1.045 121.778 122.820 0.006 0.000 2.216 99 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 99 A C 1.955 179.548 177.584 0.015 0.000 1.160 99 A CA 1.452 53.496 52.037 0.011 0.000 0.725 99 A CB -1.676 17.335 19.000 0.018 0.000 0.784 99 A HN 0.148 nan 8.150 nan 0.000 0.472 100 T N 0.540 115.101 114.554 0.011 0.000 2.897 100 T HA -0.159 4.191 4.350 -0.000 0.000 0.271 100 T C 1.083 175.784 174.700 0.002 0.000 1.084 100 T CA 1.197 63.308 62.100 0.018 0.000 1.123 100 T CB -0.457 68.386 68.868 -0.042 0.000 0.865 100 T HN 0.686 nan 8.240 nan 0.000 0.496 101 N N 0.997 119.690 118.700 -0.011 0.000 2.714 101 N HA -0.174 4.566 4.740 -0.000 0.000 0.252 101 N C -0.533 174.970 175.510 -0.011 0.000 1.014 101 N CA 0.473 53.518 53.050 -0.009 0.000 0.735 101 N CB -0.667 37.821 38.487 0.001 0.000 0.924 101 N HN 0.277 nan 8.380 nan 0.000 0.540 102 R N 0.253 120.738 120.500 -0.026 0.000 2.621 102 R HA 0.596 4.936 4.340 -0.000 0.000 0.292 102 R C -2.445 173.833 176.300 -0.037 0.000 0.969 102 R CA -1.956 54.131 56.100 -0.022 0.000 0.887 102 R CB 1.028 31.320 30.300 -0.014 0.000 1.180 102 R HN -0.007 nan 8.270 nan 0.000 0.450 103 P HA 0.033 nan 4.420 nan 0.000 0.265 103 P C -0.854 176.413 177.300 -0.055 0.000 1.193 103 P CA -0.257 62.818 63.100 -0.041 0.000 0.765 103 P CB 0.547 32.221 31.700 -0.044 0.000 0.823 104 V N 1.125 121.000 119.914 -0.065 0.000 2.715 104 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 104 V C -0.468 175.574 176.094 -0.087 0.000 1.054 104 V CA -0.952 61.297 62.300 -0.085 0.000 0.928 104 V CB 2.235 33.999 31.823 -0.098 0.000 1.007 104 V HN 0.187 nan 8.190 nan 0.000 0.437 105 V N 5.235 125.086 119.914 -0.106 0.000 2.357 105 V HA 0.419 4.539 4.120 -0.000 0.000 0.284 105 V C 0.049 176.067 176.094 -0.127 0.000 1.018 105 V CA -0.430 61.808 62.300 -0.103 0.000 0.841 105 V CB 1.286 33.048 31.823 -0.101 0.000 0.991 105 V HN 0.808 nan 8.190 nan 0.000 0.437 106 L N 4.660 125.816 121.223 -0.112 0.000 2.331 106 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 106 L C 0.703 177.488 176.870 -0.141 0.000 1.106 106 L CA -0.545 54.220 54.840 -0.125 0.000 0.824 106 L CB 0.831 42.832 42.059 -0.098 0.000 1.142 106 L HN 0.605 nan 8.230 nan 0.000 0.443 107 R N 3.685 124.080 120.500 -0.176 0.000 2.446 107 R HA 0.160 4.500 4.340 -0.000 0.000 0.314 107 R C 0.064 176.234 176.300 -0.216 0.000 1.003 107 R CA 0.403 56.363 56.100 -0.233 0.000 1.018 107 R CB 0.561 30.678 30.300 -0.305 0.000 0.945 107 R HN 0.667 nan 8.270 nan 0.000 0.419 108 A N 3.462 126.163 122.820 -0.198 0.000 2.637 108 A HA 0.309 4.629 4.320 -0.000 0.000 0.293 108 A C -0.530 176.964 177.584 -0.150 0.000 1.216 108 A CA 0.100 52.049 52.037 -0.147 0.000 0.956 108 A CB -0.184 18.755 19.000 -0.101 0.000 1.174 108 A HN 0.794 nan 8.150 nan 0.000 0.525 109 S N -2.015 113.545 115.700 -0.234 0.000 2.661 109 S HA 0.961 5.431 4.470 -0.000 0.000 0.285 109 S C -0.015 174.455 174.600 -0.217 0.000 1.138 109 S CA -0.225 57.872 58.200 -0.173 0.000 0.855 109 S CB 1.776 64.905 63.200 -0.119 0.000 1.136 109 S HN 1.687 nan 8.310 nan 0.000 0.484 110 G N -0.686 108.112 108.800 -0.004 0.000 2.367 110 G HA2 0.595 4.555 3.960 -0.000 0.000 0.272 110 G HA3 0.595 4.555 3.960 -0.000 0.000 0.272 110 G C 0.049 175.024 174.900 0.126 0.000 1.271 110 G CA 0.430 45.636 45.100 0.175 0.000 0.893 110 G HN 2.190 nan 8.290 nan 0.000 0.485 111 A N -1.126 121.774 122.820 0.132 0.000 3.080 111 A HA -0.083 4.237 4.320 -0.000 0.000 0.254 111 A C 0.503 178.108 177.584 0.035 0.000 1.277 111 A CA 2.084 54.158 52.037 0.062 0.000 1.065 111 A CB -2.467 16.542 19.000 0.016 0.000 1.160 111 A HN 2.540 nan 8.150 nan 0.000 0.886 112 N N 0.066 118.813 118.700 0.078 0.000 2.525 112 N HA 0.825 5.565 4.740 -0.000 0.000 0.288 112 N C -0.367 175.213 175.510 0.116 0.000 1.242 112 N CA 0.171 53.239 53.050 0.030 0.000 0.905 112 N CB 1.616 40.068 38.487 -0.058 0.000 1.258 112 N HN 1.316 nan 8.380 nan 0.000 0.551 113 S N -1.940 113.827 115.700 0.111 0.000 2.615 113 S HA 0.334 4.804 4.470 -0.000 0.000 0.269 113 S C 0.852 175.567 174.600 0.191 0.000 1.161 113 S CA -0.830 57.478 58.200 0.181 0.000 0.817 113 S CB 0.094 63.352 63.200 0.097 0.000 1.131 113 S HN 0.649 nan 8.310 nan 0.000 0.467 114 I N -0.775 119.901 120.570 0.178 0.000 3.083 114 I HA 0.154 4.324 4.170 -0.000 0.000 0.273 114 I C 1.058 177.221 176.117 0.077 0.000 1.297 114 I CA 0.807 62.190 61.300 0.138 0.000 1.452 114 I CB -0.603 37.437 38.000 0.066 0.000 1.078 114 I HN 0.527 nan 8.210 nan 0.000 0.484 115 L N 0.998 122.256 121.223 0.060 0.000 2.592 115 L HA 0.396 4.736 4.340 -0.000 0.000 0.227 115 L C 1.177 178.068 176.870 0.035 0.000 1.127 115 L CA 0.115 54.978 54.840 0.039 0.000 0.884 115 L CB -0.199 41.879 42.059 0.030 0.000 1.065 115 L HN 0.444 nan 8.230 nan 0.000 0.457 116 A N -0.434 122.409 122.820 0.038 0.000 2.681 116 A HA 0.472 4.792 4.320 -0.000 0.000 0.278 116 A C -0.902 176.691 177.584 0.016 0.000 1.272 116 A CA -0.456 51.596 52.037 0.024 0.000 0.750 116 A CB 0.657 19.665 19.000 0.013 0.000 1.351 116 A HN 0.010 nan 8.150 nan 0.000 0.514 117 E N -0.110 120.097 120.200 0.010 0.000 2.351 117 E HA 0.179 4.529 4.350 -0.000 0.000 0.266 117 E C 0.552 177.103 176.600 -0.080 0.000 1.031 117 E CA -0.088 56.316 56.400 0.007 0.000 0.911 117 E CB 0.541 30.309 29.700 0.114 0.000 0.986 117 E HN 0.594 nan 8.360 nan 0.000 0.446 118 L N 4.012 125.166 121.223 -0.114 0.000 2.131 118 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 118 L C 1.772 178.330 176.870 -0.519 0.000 1.092 118 L CA 2.287 56.989 54.840 -0.231 0.000 0.759 118 L CB -0.435 41.531 42.059 -0.154 0.000 0.903 118 L HN 0.678 nan 8.230 nan 0.000 0.435 119 S N -1.469 113.868 115.700 -0.604 0.000 2.603 119 S HA 0.015 4.485 4.470 -0.000 0.000 0.220 119 S C 1.092 175.440 174.600 -0.421 0.000 0.967 119 S CA 0.001 57.576 58.200 -1.043 0.000 0.920 119 S CB -0.924 61.910 63.200 -0.610 0.000 0.773 119 S HN 0.490 nan 8.310 nan 0.000 0.529 120 N N 3.025 121.483 118.700 -0.402 0.000 3.050 120 N HA 0.160 4.900 4.740 -0.000 0.000 0.289 120 N C -0.795 174.521 175.510 -0.323 0.000 1.209 120 N CA 0.033 52.686 53.050 -0.662 0.000 1.154 120 N CB -0.243 37.737 38.487 -0.846 0.000 1.444 120 N HN 0.556 nan 8.380 nan 0.000 0.529 121 E N 0.093 120.207 120.200 -0.143 0.000 2.202 121 E HA 0.670 5.020 4.350 -0.000 0.000 0.272 121 E C -0.783 175.809 176.600 -0.015 0.000 0.951 121 E CA -0.967 55.425 56.400 -0.012 0.000 0.813 121 E CB 1.632 31.409 29.700 0.129 0.000 1.151 121 E HN 0.432 nan 8.360 nan 0.000 0.398 122 A N 1.658 124.474 122.820 -0.007 0.000 2.346 122 A HA 0.522 4.842 4.320 -0.000 0.000 0.313 122 A C -0.538 177.039 177.584 -0.010 0.000 1.140 122 A CA -0.697 51.335 52.037 -0.008 0.000 0.826 122 A CB 1.047 20.039 19.000 -0.013 0.000 1.332 122 A HN 0.389 nan 8.150 nan 0.000 0.457 123 V N 0.902 120.807 119.914 -0.016 0.000 2.585 123 V HA 0.294 4.414 4.120 -0.000 0.000 0.296 123 V C 1.268 177.344 176.094 -0.029 0.000 1.035 123 V CA 1.060 63.343 62.300 -0.029 0.000 1.084 123 V CB 0.806 32.613 31.823 -0.026 0.000 0.953 123 V HN 1.126 nan 8.190 nan 0.000 0.483 124 A N 5.649 128.441 122.820 -0.046 0.000 2.390 124 A HA 0.602 4.922 4.320 -0.000 0.000 0.232 124 A C 0.140 177.702 177.584 -0.036 0.000 1.233 124 A CA 0.194 52.208 52.037 -0.038 0.000 0.907 124 A CB -0.017 18.949 19.000 -0.056 0.000 0.967 124 A HN 0.994 nan 8.150 nan 0.000 0.512 125 L N -3.018 118.181 121.223 -0.041 0.000 2.545 125 L HA 0.641 4.981 4.340 -0.000 0.000 0.258 125 L C -0.397 176.454 176.870 -0.031 0.000 0.942 125 L CA -0.685 54.135 54.840 -0.034 0.000 0.855 125 L CB 0.872 42.906 42.059 -0.042 0.000 1.374 125 L HN 0.097 nan 8.230 nan 0.000 0.411 126 S N 2.071 117.758 115.700 -0.022 0.000 2.576 126 S HA 0.334 4.804 4.470 -0.000 0.000 0.276 126 S C 1.096 175.683 174.600 -0.021 0.000 1.339 126 S CA 0.011 58.199 58.200 -0.019 0.000 1.039 126 S CB 0.878 64.070 63.200 -0.014 0.000 0.902 126 S HN 0.947 nan 8.310 nan 0.000 0.516 127 M N 1.723 121.311 119.600 -0.020 0.000 2.202 127 M HA -0.087 4.393 4.480 -0.000 0.000 0.262 127 M C 1.467 177.758 176.300 -0.016 0.000 1.063 127 M CA 2.038 57.326 55.300 -0.020 0.000 1.097 127 M CB -1.266 31.324 32.600 -0.017 0.000 1.382 127 M HN 0.978 nan 8.290 nan 0.000 0.413 128 D N -0.261 120.131 120.400 -0.013 0.000 2.126 128 D HA -0.259 4.381 4.640 -0.000 0.000 0.190 128 D C 1.613 177.906 176.300 -0.012 0.000 1.001 128 D CA 2.099 56.093 54.000 -0.010 0.000 0.841 128 D CB -0.320 40.475 40.800 -0.009 0.000 0.949 128 D HN 0.530 nan 8.370 nan 0.000 0.446 129 D N -1.301 119.090 120.400 -0.014 0.000 2.234 129 D HA 0.090 4.730 4.640 -0.000 0.000 0.205 129 D C 1.872 178.160 176.300 -0.020 0.000 0.962 129 D CA 1.083 55.074 54.000 -0.015 0.000 0.855 129 D CB -0.256 40.534 40.800 -0.016 0.000 0.951 129 D HN 0.279 nan 8.370 nan 0.000 0.500 130 A N -0.198 122.608 122.820 -0.024 0.000 1.902 130 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 130 A C 2.410 179.981 177.584 -0.022 0.000 1.181 130 A CA 1.334 53.354 52.037 -0.028 0.000 0.623 130 A CB -0.688 18.293 19.000 -0.032 0.000 0.818 130 A HN 0.186 nan 8.150 nan 0.000 0.443 131 V N -0.136 119.769 119.914 -0.015 0.000 2.453 131 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 131 V C 2.601 178.690 176.094 -0.009 0.000 1.048 131 V CA 2.059 64.353 62.300 -0.010 0.000 1.049 131 V CB -0.764 31.056 31.823 -0.006 0.000 0.672 131 V HN 0.660 nan 8.190 nan 0.000 0.457 132 R N -0.052 120.442 120.500 -0.010 0.000 2.105 132 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 132 R C 1.939 178.233 176.300 -0.011 0.000 1.135 132 R CA 1.472 57.567 56.100 -0.009 0.000 0.967 132 R CB -0.190 30.105 30.300 -0.008 0.000 0.861 132 R HN 0.444 nan 8.270 nan 0.000 0.442 133 L N 0.908 122.122 121.223 -0.016 0.000 2.599 133 L HA 0.037 4.377 4.340 -0.000 0.000 0.230 133 L C 0.259 177.116 176.870 -0.022 0.000 1.141 133 L CA -0.023 54.805 54.840 -0.021 0.000 0.877 133 L CB -0.286 41.756 42.059 -0.028 0.000 1.009 133 L HN 0.342 nan 8.230 nan 0.000 0.447 134 N N 0.194 118.885 118.700 -0.016 0.000 2.740 134 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 134 N C -0.192 175.306 175.510 -0.020 0.000 1.062 134 N CA 0.575 53.618 53.050 -0.012 0.000 0.704 134 N CB -1.047 37.434 38.487 -0.009 0.000 0.968 134 N HN 0.181 nan 8.380 nan 0.000 0.547 135 S N -0.618 115.066 115.700 -0.026 0.000 2.593 135 S HA 0.173 4.643 4.470 -0.000 0.000 0.269 135 S C 1.449 176.033 174.600 -0.028 0.000 1.334 135 S CA -0.141 58.038 58.200 -0.035 0.000 1.015 135 S CB 1.182 64.357 63.200 -0.041 0.000 0.912 135 S HN 0.494 nan 8.310 nan 0.000 0.541 136 C N 1.264 120.543 119.300 -0.035 0.000 2.590 136 C HA 0.618 5.078 4.460 -0.000 0.000 0.272 136 C C 1.161 176.136 174.990 -0.025 0.000 1.338 136 C CA 0.205 59.206 59.018 -0.029 0.000 1.746 136 C CB -1.307 26.410 27.740 -0.039 0.000 2.020 136 C HN 0.895 nan 8.230 nan 0.000 0.531 137 A N -0.243 122.555 122.820 -0.037 0.000 2.586 137 A HA 0.653 4.973 4.320 -0.000 0.000 0.290 137 A C -1.221 176.334 177.584 -0.048 0.000 1.086 137 A CA -0.131 51.887 52.037 -0.032 0.000 0.665 137 A CB 0.537 19.524 19.000 -0.021 0.000 1.279 137 A HN 0.618 nan 8.150 nan 0.000 0.423 138 V N -2.189 117.697 119.914 -0.047 0.000 2.715 138 V HA 0.992 5.112 4.120 -0.000 0.000 0.310 138 V C 0.009 176.062 176.094 -0.067 0.000 1.054 138 V CA -0.251 62.011 62.300 -0.062 0.000 0.928 138 V CB 1.166 32.955 31.823 -0.056 0.000 1.007 138 V HN 2.298 nan 8.190 nan 0.000 0.437 139 A N 2.679 125.445 122.820 -0.091 0.000 2.371 139 A HA 1.057 5.377 4.320 -0.000 0.000 0.311 139 A C -0.182 177.332 177.584 -0.118 0.000 1.068 139 A CA -0.150 51.830 52.037 -0.096 0.000 0.744 139 A CB 1.628 20.564 19.000 -0.105 0.000 1.239 139 A HN 2.383 nan 8.150 nan 0.000 0.435 140 A N 1.472 124.231 122.820 -0.102 0.000 2.556 140 A HA 0.742 5.062 4.320 -0.000 0.000 0.294 140 A C -1.027 176.492 177.584 -0.108 0.000 1.091 140 A CA -0.643 51.329 52.037 -0.108 0.000 0.704 140 A CB 1.173 20.125 19.000 -0.080 0.000 1.300 140 A HN 0.729 nan 8.150 nan 0.000 0.406 141 Q N 0.224 119.953 119.800 -0.118 0.000 2.259 141 Q HA 0.456 4.796 4.340 -0.000 0.000 0.246 141 Q C -0.679 175.169 176.000 -0.254 0.000 0.920 141 Q CA -0.365 55.294 55.803 -0.239 0.000 0.895 141 Q CB 2.033 30.542 28.738 -0.383 0.000 1.220 141 Q HN 0.667 nan 8.270 nan 0.000 0.439 142 V N 3.152 122.885 119.914 -0.302 0.000 2.555 142 V HA 0.367 4.487 4.120 -0.000 0.000 0.302 142 V C -1.602 174.335 176.094 -0.262 0.000 1.038 142 V CA -0.493 61.702 62.300 -0.174 0.000 0.887 142 V CB 1.035 32.816 31.823 -0.070 0.000 0.991 142 V HN 0.707 nan 8.190 nan 0.000 0.434 143 Y N 6.649 127.008 120.300 0.099 0.000 2.638 143 Y HA 0.479 5.029 4.550 -0.000 0.000 0.367 143 Y C 0.389 176.372 175.900 0.138 0.000 1.001 143 Y CA -1.024 57.155 58.100 0.133 0.000 1.133 143 Y CB 0.481 39.013 38.460 0.119 0.000 1.199 143 Y HN 0.385 nan 8.280 nan 0.000 0.642 144 I N 1.473 122.184 120.570 0.235 0.000 2.668 144 I HA 0.059 4.229 4.170 -0.000 0.000 0.285 144 I C 1.398 177.683 176.117 0.280 0.000 1.168 144 I CA 0.956 62.369 61.300 0.190 0.000 1.424 144 I CB -0.016 38.016 38.000 0.053 0.000 1.377 144 I HN 0.842 nan 8.210 nan 0.000 0.560 145 G N 4.592 113.509 108.800 0.195 0.000 2.217 145 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 145 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 145 G C 0.481 175.445 174.900 0.107 0.000 0.990 145 G CA 0.278 45.471 45.100 0.155 0.000 0.627 145 G HN 0.582 nan 8.290 nan 0.000 0.522 146 S N -0.545 115.239 115.700 0.140 0.000 2.713 146 S HA 0.500 4.970 4.470 -0.000 0.000 0.277 146 S C 1.189 175.808 174.600 0.031 0.000 1.168 146 S CA 0.245 58.496 58.200 0.084 0.000 0.994 146 S CB 1.803 65.066 63.200 0.104 0.000 1.054 146 S HN 0.406 nan 8.310 nan 0.000 0.555 147 E N -0.288 119.894 120.200 -0.030 0.000 2.077 147 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 147 E C -0.116 176.316 176.600 -0.280 0.000 0.989 147 E CA 1.359 57.655 56.400 -0.174 0.000 0.800 147 E CB -0.080 29.472 29.700 -0.247 0.000 0.746 147 E HN 0.691 nan 8.360 nan 0.000 0.452 148 Y N 0.769 121.070 120.300 0.002 0.000 2.811 148 Y HA 0.136 4.686 4.550 -0.000 0.000 0.330 148 Y C 1.492 177.455 175.900 0.105 0.000 1.081 148 Y CA -0.151 57.973 58.100 0.040 0.000 1.408 148 Y CB 0.094 38.553 38.460 -0.002 0.000 1.235 148 Y HN 0.162 nan 8.280 nan 0.000 0.529 149 E N 0.131 120.445 120.200 0.190 0.000 2.031 149 E HA -0.327 4.023 4.350 -0.000 0.000 0.193 149 E C 1.718 178.437 176.600 0.198 0.000 0.994 149 E CA 1.754 58.277 56.400 0.206 0.000 0.800 149 E CB -0.075 29.718 29.700 0.155 0.000 0.752 149 E HN 0.699 nan 8.360 nan 0.000 0.447 150 H N 0.218 119.340 119.070 0.086 0.000 2.319 150 H HA -0.196 4.360 4.556 -0.000 0.000 0.297 150 H C 2.192 177.574 175.328 0.090 0.000 1.097 150 H CA 2.552 58.642 56.048 0.070 0.000 1.285 150 H CB -0.155 29.634 29.762 0.046 0.000 1.368 150 H HN 0.141 nan 8.280 nan 0.000 0.495 151 Q N 0.333 120.228 119.800 0.159 0.000 2.084 151 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 151 Q C 2.654 178.689 176.000 0.058 0.000 0.978 151 Q CA 2.171 58.031 55.803 0.095 0.000 0.844 151 Q CB -0.605 28.255 28.738 0.203 0.000 0.898 151 Q HN 0.602 nan 8.270 nan 0.000 0.426 152 S N -0.522 115.258 115.700 0.134 0.000 2.383 152 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 152 S C 1.995 176.616 174.600 0.036 0.000 1.030 152 S CA 1.401 59.679 58.200 0.129 0.000 1.002 152 S CB -0.692 62.661 63.200 0.256 0.000 0.829 152 S HN 0.467 nan 8.310 nan 0.000 0.467 153 I N 1.718 122.292 120.570 0.006 0.000 2.315 153 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 153 I C 2.673 178.744 176.117 -0.077 0.000 1.117 153 I CA 1.249 62.525 61.300 -0.040 0.000 1.404 153 I CB -0.311 37.662 38.000 -0.046 0.000 1.071 153 I HN 0.272 nan 8.210 nan 0.000 0.419 154 K N 0.713 121.038 120.400 -0.126 0.000 2.147 154 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 154 K C 1.854 178.419 176.600 -0.059 0.000 1.049 154 K CA 1.267 57.484 56.287 -0.118 0.000 0.936 154 K CB -0.262 32.145 32.500 -0.154 0.000 0.722 154 K HN 0.320 nan 8.250 nan 0.000 0.446 155 N N 1.212 119.890 118.700 -0.037 0.000 2.069 155 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 155 N C 1.741 177.231 175.510 -0.034 0.000 1.031 155 N CA 1.080 54.115 53.050 -0.026 0.000 0.852 155 N CB -0.248 38.233 38.487 -0.011 0.000 1.018 155 N HN 0.078 nan 8.380 nan 0.000 0.423 156 I N 1.608 122.156 120.570 -0.036 0.000 2.163 156 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 156 I C 2.287 178.382 176.117 -0.036 0.000 1.085 156 I CA 0.831 62.108 61.300 -0.038 0.000 1.347 156 I CB -1.119 36.858 38.000 -0.038 0.000 1.044 156 I HN 0.083 nan 8.210 nan 0.000 0.408 157 I N 0.342 120.889 120.570 -0.039 0.000 2.194 157 I HA -0.366 3.804 4.170 -0.000 0.000 0.246 157 I C 2.728 178.828 176.117 -0.029 0.000 1.093 157 I CA 1.578 62.857 61.300 -0.035 0.000 1.355 157 I CB -0.413 37.561 38.000 -0.042 0.000 1.046 157 I HN 0.385 nan 8.210 nan 0.000 0.413 158 Q N 1.144 120.926 119.800 -0.030 0.000 2.079 158 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 158 Q C 2.363 178.349 176.000 -0.024 0.000 0.974 158 Q CA 1.430 57.219 55.803 -0.024 0.000 0.840 158 Q CB 0.003 28.727 28.738 -0.023 0.000 0.898 158 Q HN 0.519 nan 8.270 nan 0.000 0.430 159 L N -0.134 121.073 121.223 -0.028 0.000 2.093 159 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 159 L C 2.412 179.267 176.870 -0.025 0.000 1.085 159 L CA 0.599 55.422 54.840 -0.029 0.000 0.755 159 L CB -0.329 41.709 42.059 -0.035 0.000 0.904 159 L HN 0.125 nan 8.230 nan 0.000 0.435 160 V N -0.271 119.629 119.914 -0.024 0.000 2.261 160 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 160 V C 2.173 178.256 176.094 -0.017 0.000 1.047 160 V CA 1.915 64.203 62.300 -0.021 0.000 1.015 160 V CB -0.517 31.293 31.823 -0.021 0.000 0.642 160 V HN 0.415 nan 8.190 nan 0.000 0.446 161 D N 0.519 120.909 120.400 -0.017 0.000 2.126 161 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 161 D C 2.192 178.485 176.300 -0.012 0.000 1.001 161 D CA 2.006 55.998 54.000 -0.014 0.000 0.841 161 D CB -0.390 40.402 40.800 -0.013 0.000 0.949 161 D HN 0.457 nan 8.370 nan 0.000 0.446 162 A N 0.457 123.268 122.820 -0.014 0.000 1.898 162 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 162 A C 2.381 179.958 177.584 -0.012 0.000 1.181 162 A CA 2.020 54.049 52.037 -0.013 0.000 0.620 162 A CB -0.946 18.045 19.000 -0.015 0.000 0.819 162 A HN 0.314 nan 8.150 nan 0.000 0.442 163 G N -1.138 107.654 108.800 -0.014 0.000 2.422 163 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 163 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 163 G C 1.412 176.306 174.900 -0.009 0.000 1.140 163 G CA 1.060 46.152 45.100 -0.013 0.000 0.775 163 G HN 0.328 nan 8.290 nan 0.000 0.545 164 M N 0.490 120.084 119.600 -0.010 0.000 2.374 164 M HA 0.066 4.546 4.480 -0.000 0.000 0.264 164 M C 2.203 178.500 176.300 -0.005 0.000 1.067 164 M CA 0.856 56.151 55.300 -0.008 0.000 1.103 164 M CB -0.587 32.007 32.600 -0.009 0.000 1.402 164 M HN 0.222 nan 8.290 nan 0.000 0.444 165 K N -0.736 119.662 120.400 -0.005 0.000 2.288 165 K HA -0.003 4.317 4.320 -0.000 0.000 0.201 165 K C 1.624 178.225 176.600 0.000 0.000 1.048 165 K CA 0.780 57.065 56.287 -0.003 0.000 0.956 165 K CB 0.389 32.886 32.500 -0.004 0.000 0.746 165 K HN 0.160 nan 8.250 nan 0.000 0.461 166 V N -0.807 119.108 119.914 0.001 0.000 3.451 166 V HA 0.138 4.258 4.120 -0.000 0.000 0.288 166 V C 0.672 176.771 176.094 0.010 0.000 1.502 166 V CA 0.566 62.869 62.300 0.004 0.000 1.026 166 V CB 1.112 32.935 31.823 0.000 0.000 0.840 166 V HN 0.482 nan 8.190 nan 0.000 0.437 167 G N 1.305 110.109 108.800 0.006 0.000 2.137 167 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.237 167 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.237 167 G C -0.114 174.787 174.900 0.000 0.000 1.002 167 G CA 0.484 45.589 45.100 0.007 0.000 0.702 167 G HN 0.387 nan 8.290 nan 0.000 0.515 168 M N 1.461 121.059 119.600 -0.004 0.000 2.129 168 M HA 0.608 5.088 4.480 -0.000 0.000 0.348 168 M C -2.285 174.010 176.300 -0.009 0.000 1.116 168 M CA -2.672 52.623 55.300 -0.007 0.000 1.022 168 M CB 1.252 33.846 32.600 -0.011 0.000 1.599 168 M HN -0.054 nan 8.290 nan 0.000 0.449 169 P HA 0.220 nan 4.420 nan 0.000 0.271 169 P C -1.100 176.196 177.300 -0.005 0.000 1.218 169 P CA -0.215 62.886 63.100 0.002 0.000 0.780 169 P CB 0.539 32.254 31.700 0.024 0.000 0.901 170 T N 3.106 117.656 114.554 -0.007 0.000 2.797 170 T HA 0.526 4.876 4.350 -0.000 0.000 0.279 170 T C -0.170 174.522 174.700 -0.013 0.000 0.991 170 T CA -0.424 61.665 62.100 -0.018 0.000 0.979 170 T CB 0.533 69.387 68.868 -0.024 0.000 0.943 170 T HN 0.355 nan 8.240 nan 0.000 0.444 171 M N 3.636 123.222 119.600 -0.022 0.000 2.149 171 M HA 0.690 5.170 4.480 -0.000 0.000 0.342 171 M C -0.678 175.598 176.300 -0.041 0.000 1.068 171 M CA -0.770 54.519 55.300 -0.020 0.000 0.991 171 M CB 0.577 33.167 32.600 -0.017 0.000 1.596 171 M HN 0.665 nan 8.290 nan 0.000 0.439 172 A N 5.235 128.031 122.820 -0.039 0.000 2.290 172 A HA 0.660 4.980 4.320 -0.000 0.000 0.310 172 A C -0.918 176.629 177.584 -0.061 0.000 1.202 172 A CA -0.618 51.387 52.037 -0.053 0.000 0.837 172 A CB 0.712 19.685 19.000 -0.046 0.000 1.139 172 A HN 0.681 nan 8.150 nan 0.000 0.509 173 V N 2.695 122.559 119.914 -0.083 0.000 2.417 173 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 173 V C 0.638 176.678 176.094 -0.089 0.000 1.024 173 V CA -0.266 61.980 62.300 -0.089 0.000 0.861 173 V CB 1.566 33.333 31.823 -0.093 0.000 0.985 173 V HN 0.982 nan 8.190 nan 0.000 0.436 174 T N 1.588 116.128 114.554 -0.025 0.000 2.855 174 T HA 0.497 4.847 4.350 -0.000 0.000 0.290 174 T C 0.462 175.280 174.700 0.197 0.000 0.941 174 T CA -0.199 61.954 62.100 0.088 0.000 1.030 174 T CB 0.392 69.401 68.868 0.235 0.000 0.935 174 T HN 0.876 nan 8.240 nan 0.000 0.564 175 G N 2.399 111.197 108.800 -0.003 0.000 2.400 175 G HA2 0.575 4.535 3.960 -0.000 0.000 0.301 175 G HA3 0.575 4.535 3.960 -0.000 0.000 0.301 175 G C -0.470 174.618 174.900 0.314 0.000 1.154 175 G CA -0.684 44.468 45.100 0.087 0.000 0.852 175 G HN 0.736 nan 8.290 nan 0.000 0.511 182 R N 4.621 125.000 120.500 -0.201 0.000 2.937 182 R HA 0.483 4.823 4.340 -0.000 0.000 0.264 182 R C -0.585 175.732 176.300 0.029 0.000 1.334 182 R CA -0.568 55.433 56.100 -0.165 0.000 1.516 182 R CB 0.361 30.732 30.300 0.117 0.000 1.187 182 R HN 0.815 nan 8.270 nan 0.000 0.609 183 D N -0.642 119.734 120.400 -0.040 0.000 2.494 183 D HA -0.023 4.617 4.640 -0.000 0.000 0.259 183 D C 0.639 177.040 176.300 0.168 0.000 1.109 183 D CA -0.777 53.271 54.000 0.080 0.000 1.040 183 D CB 0.801 41.620 40.800 0.031 0.000 1.175 183 D HN 0.036 nan 8.370 nan 0.000 0.584 184 Q N 0.318 120.211 119.800 0.156 0.000 2.050 184 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 184 Q C 2.015 178.082 176.000 0.110 0.000 0.980 184 Q CA 1.746 57.646 55.803 0.161 0.000 0.840 184 Q CB -0.114 28.680 28.738 0.093 0.000 0.898 184 Q HN 0.704 nan 8.270 nan 0.000 0.424 185 R N -0.959 119.582 120.500 0.068 0.000 2.096 185 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 185 R C 2.247 178.564 176.300 0.028 0.000 1.127 185 R CA 1.554 57.677 56.100 0.038 0.000 0.968 185 R CB -1.176 29.142 30.300 0.030 0.000 0.861 185 R HN 0.297 nan 8.270 nan 0.000 0.440 186 Y N 1.342 121.580 120.300 -0.103 0.000 2.109 186 Y HA -0.157 4.393 4.550 -0.000 0.000 0.285 186 Y C 1.829 177.634 175.900 -0.158 0.000 1.131 186 Y CA 1.509 59.492 58.100 -0.196 0.000 1.121 186 Y CB -0.450 37.780 38.460 -0.384 0.000 0.987 186 Y HN -0.079 nan 8.280 nan 0.000 0.495 187 F N 0.033 119.975 119.950 -0.012 0.000 2.216 187 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 187 F C 2.689 178.397 175.800 -0.153 0.000 1.085 187 F CA 1.549 59.488 58.000 -0.102 0.000 1.326 187 F CB -1.144 37.916 39.000 0.100 0.000 1.027 187 F HN 0.006 nan 8.300 nan 0.000 0.497 188 S N 0.241 115.966 115.700 0.042 0.000 2.370 188 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 188 S C 2.057 176.610 174.600 -0.079 0.000 1.033 188 S CA 1.192 59.376 58.200 -0.026 0.000 1.011 188 S CB -0.613 62.573 63.200 -0.023 0.000 0.852 188 S HN 0.282 nan 8.310 nan 0.000 0.457 189 L N 1.796 122.936 121.223 -0.137 0.000 1.994 189 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 189 L C 2.371 179.131 176.870 -0.183 0.000 1.071 189 L CA 2.130 56.874 54.840 -0.160 0.000 0.745 189 L CB -1.145 40.799 42.059 -0.191 0.000 0.892 189 L HN 0.242 nan 8.230 nan 0.000 0.431 190 A N -1.197 121.442 122.820 -0.301 0.000 1.877 190 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 190 A C 2.356 179.888 177.584 -0.087 0.000 1.186 190 A CA 2.596 54.503 52.037 -0.217 0.000 0.620 190 A CB -1.432 17.400 19.000 -0.281 0.000 0.822 190 A HN 0.640 nan 8.150 nan 0.000 0.443 191 T N -1.907 112.618 114.554 -0.049 0.000 2.708 191 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 191 T C 1.993 176.662 174.700 -0.052 0.000 1.037 191 T CA 1.607 63.684 62.100 -0.037 0.000 1.146 191 T CB -0.313 68.534 68.868 -0.035 0.000 0.865 191 T HN 0.370 nan 8.240 nan 0.000 0.435 192 R N 1.407 121.872 120.500 -0.059 0.000 2.081 192 R HA 0.162 4.502 4.340 -0.000 0.000 0.235 192 R C 2.402 178.674 176.300 -0.047 0.000 1.131 192 R CA 1.347 57.414 56.100 -0.054 0.000 0.960 192 R CB -1.097 29.171 30.300 -0.054 0.000 0.856 192 R HN 0.588 nan 8.270 nan 0.000 0.436 193 I N 0.315 120.855 120.570 -0.050 0.000 2.163 193 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 193 I C 2.278 178.374 176.117 -0.036 0.000 1.085 193 I CA 1.515 62.791 61.300 -0.040 0.000 1.347 193 I CB -0.505 37.471 38.000 -0.040 0.000 1.044 193 I HN 0.337 nan 8.210 nan 0.000 0.408 194 A N 0.650 123.446 122.820 -0.040 0.000 1.902 194 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 194 A C 2.539 180.102 177.584 -0.035 0.000 1.181 194 A CA 1.795 53.810 52.037 -0.037 0.000 0.623 194 A CB -0.783 18.194 19.000 -0.039 0.000 0.818 194 A HN 0.440 nan 8.150 nan 0.000 0.443 195 A N -0.457 122.340 122.820 -0.038 0.000 1.933 195 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 195 A C 1.944 179.508 177.584 -0.033 0.000 1.175 195 A CA 2.003 54.017 52.037 -0.037 0.000 0.628 195 A CB -0.485 18.489 19.000 -0.043 0.000 0.814 195 A HN 0.555 nan 8.150 nan 0.000 0.444 196 E N -0.727 119.453 120.200 -0.032 0.000 2.110 196 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 196 E C 1.959 178.544 176.600 -0.024 0.000 0.988 196 E CA 1.492 57.875 56.400 -0.027 0.000 0.804 196 E CB -0.177 29.507 29.700 -0.026 0.000 0.745 196 E HN 0.448 nan 8.360 nan 0.000 0.458 197 M N -1.687 117.898 119.600 -0.025 0.000 2.374 197 M HA 0.091 4.571 4.480 -0.000 0.000 0.264 197 M C 1.538 177.824 176.300 -0.023 0.000 1.067 197 M CA 1.570 56.856 55.300 -0.024 0.000 1.103 197 M CB 0.073 32.657 32.600 -0.027 0.000 1.402 197 M HN 0.390 nan 8.290 nan 0.000 0.444 198 G N -1.133 107.652 108.800 -0.024 0.000 2.613 198 G HA2 0.017 3.977 3.960 -0.000 0.000 0.199 198 G HA3 0.017 3.977 3.960 -0.000 0.000 0.199 198 G C 0.255 175.142 174.900 -0.022 0.000 0.991 198 G CA -0.130 44.956 45.100 -0.022 0.000 0.756 198 G HN 0.689 nan 8.290 nan 0.000 0.515 199 A N 0.266 123.071 122.820 -0.025 0.000 2.546 199 A HA 0.532 4.852 4.320 -0.000 0.000 0.243 199 A C 1.208 178.781 177.584 -0.019 0.000 1.063 199 A CA 1.222 53.246 52.037 -0.022 0.000 0.757 199 A CB 0.375 19.359 19.000 -0.027 0.000 0.991 199 A HN 0.366 nan 8.150 nan 0.000 0.503 200 Q N 0.957 120.752 119.800 -0.008 0.000 2.354 200 Q HA 0.297 4.637 4.340 -0.000 0.000 0.203 200 Q C -0.193 175.811 176.000 0.006 0.000 0.933 200 Q CA 0.958 56.759 55.803 -0.004 0.000 0.901 200 Q CB 0.211 28.955 28.738 0.010 0.000 1.007 200 Q HN 0.790 nan 8.270 nan 0.000 0.495 201 I N 0.482 121.067 120.570 0.025 0.000 2.608 201 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 201 I C -0.917 175.211 176.117 0.017 0.000 1.049 201 I CA -1.013 60.319 61.300 0.053 0.000 1.063 201 I CB 2.108 40.192 38.000 0.140 0.000 1.248 201 I HN -0.104 nan 8.210 nan 0.000 0.424 202 I N 4.741 125.316 120.570 0.008 0.000 2.465 202 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 202 I C -0.377 175.731 176.117 -0.016 0.000 1.014 202 I CA -0.657 60.632 61.300 -0.017 0.000 1.093 202 I CB 1.874 39.853 38.000 -0.035 0.000 1.267 202 I HN 0.595 nan 8.210 nan 0.000 0.431 203 K N 4.295 124.668 120.400 -0.043 0.000 2.376 203 K HA 0.649 4.969 4.320 -0.000 0.000 0.257 203 K C -0.885 175.633 176.600 -0.137 0.000 0.939 203 K CA -0.145 56.097 56.287 -0.075 0.000 0.809 203 K CB 2.218 34.667 32.500 -0.085 0.000 1.121 203 K HN 0.759 nan 8.250 nan 0.000 0.425 204 T N 1.927 116.377 114.554 -0.174 0.000 2.626 204 T HA 0.449 4.799 4.350 -0.000 0.000 0.279 204 T C -1.458 172.971 174.700 -0.452 0.000 0.983 204 T CA -0.492 61.435 62.100 -0.288 0.000 1.059 204 T CB 0.384 69.129 68.868 -0.205 0.000 1.396 204 T HN 0.412 nan 8.240 nan 0.000 0.519 205 Y N 0.367 120.413 120.300 -0.423 0.000 2.419 205 Y HA 0.546 5.096 4.550 -0.000 0.000 0.328 205 Y C -0.226 175.584 175.900 -0.150 0.000 1.162 205 Y CA -0.681 57.252 58.100 -0.278 0.000 1.174 205 Y CB 0.780 39.064 38.460 -0.293 0.000 1.228 205 Y HN 0.600 nan 8.280 nan 0.000 0.473 206 Y N 1.505 121.790 120.300 -0.025 0.000 2.346 206 Y HA 0.482 5.032 4.550 -0.000 0.000 0.330 206 Y C -0.777 175.124 175.900 0.002 0.000 1.178 206 Y CA -0.528 57.439 58.100 -0.222 0.000 1.331 206 Y CB 0.549 38.776 38.460 -0.388 0.000 1.253 206 Y HN 0.347 nan 8.280 nan 0.000 0.529 207 V N 6.402 125.820 119.914 -0.826 0.000 2.680 207 V HA 0.170 4.290 4.120 -0.000 0.000 0.309 207 V C 0.667 176.331 176.094 -0.716 0.000 1.052 207 V CA -0.821 61.214 62.300 -0.442 0.000 0.908 207 V CB 1.887 33.721 31.823 0.017 0.000 1.001 207 V HN 0.873 nan 8.190 nan 0.000 0.431 208 E N 2.609 122.647 120.200 -0.269 0.000 2.086 208 E HA -0.185 4.165 4.350 -0.000 0.000 0.200 208 E C 0.455 177.019 176.600 -0.060 0.000 1.012 208 E CA 1.478 57.819 56.400 -0.098 0.000 0.812 208 E CB 0.013 29.715 29.700 0.004 0.000 0.743 208 E HN 0.765 nan 8.360 nan 0.000 0.453 209 K N -2.473 117.904 120.400 -0.037 0.000 2.468 209 K HA 0.561 4.881 4.320 -0.000 0.000 0.252 209 K C 0.422 177.044 176.600 0.035 0.000 0.932 209 K CA -0.239 56.058 56.287 0.016 0.000 0.794 209 K CB 2.350 34.871 32.500 0.034 0.000 1.241 209 K HN 0.029 nan 8.250 nan 0.000 0.428 210 G N 1.737 110.575 108.800 0.063 0.000 2.201 210 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.212 210 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.212 210 G C 0.361 175.308 174.900 0.078 0.000 0.994 210 G CA 0.078 45.216 45.100 0.063 0.000 0.644 210 G HN 0.621 nan 8.290 nan 0.000 0.508 211 F N 1.775 121.691 119.950 -0.057 0.000 2.154 211 F HA -0.020 4.507 4.527 0.000 0.000 0.301 211 F C 2.371 178.175 175.800 0.007 0.000 1.087 211 F CA 2.644 60.615 58.000 -0.047 0.000 1.274 211 F CB -0.016 38.930 39.000 -0.091 0.000 1.009 211 F HN 0.404 nan 8.300 nan 0.000 0.485 212 E N -0.347 119.904 120.200 0.085 0.000 2.160 212 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 212 E C 2.195 178.735 176.600 -0.100 0.000 0.991 212 E CA 1.339 57.737 56.400 -0.002 0.000 0.810 212 E CB -0.146 29.587 29.700 0.055 0.000 0.742 212 E HN 0.484 nan 8.360 nan 0.000 0.466 213 R N 0.166 120.617 120.500 -0.082 0.000 2.115 213 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 213 R C 2.308 178.528 176.300 -0.134 0.000 1.100 213 R CA 0.685 56.736 56.100 -0.080 0.000 0.980 213 R CB -0.104 30.174 30.300 -0.037 0.000 0.875 213 R HN 0.179 nan 8.270 nan 0.000 0.445 214 I N 0.035 120.473 120.570 -0.219 0.000 2.179 214 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 214 I C 2.092 178.027 176.117 -0.303 0.000 1.088 214 I CA 1.188 62.328 61.300 -0.266 0.000 1.357 214 I CB -0.294 37.479 38.000 -0.379 0.000 1.051 214 I HN -0.032 nan 8.210 nan 0.000 0.409 215 V N 1.118 120.785 119.914 -0.413 0.000 2.295 215 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 215 V C 2.730 178.721 176.094 -0.172 0.000 1.049 215 V CA 2.032 64.155 62.300 -0.295 0.000 1.024 215 V CB -0.974 30.688 31.823 -0.269 0.000 0.648 215 V HN 0.495 nan 8.190 nan 0.000 0.447 216 A N 0.384 123.119 122.820 -0.142 0.000 1.972 216 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 216 A C 2.262 179.795 177.584 -0.084 0.000 1.169 216 A CA 1.793 53.774 52.037 -0.094 0.000 0.635 216 A CB -0.937 18.021 19.000 -0.070 0.000 0.810 216 A HN 0.564 nan 8.150 nan 0.000 0.446 217 G N -2.027 106.717 108.800 -0.092 0.000 2.920 217 G HA2 0.166 4.126 3.960 -0.000 0.000 0.208 217 G HA3 0.166 4.126 3.960 -0.000 0.000 0.208 217 G C 0.436 175.291 174.900 -0.076 0.000 1.159 217 G CA 0.734 45.790 45.100 -0.074 0.000 0.784 217 G HN 0.522 nan 8.290 nan 0.000 0.535 218 C N 1.372 120.616 119.300 -0.092 0.000 2.281 218 C HA 0.617 5.077 4.460 -0.000 0.000 0.325 218 C C -1.269 173.672 174.990 -0.081 0.000 1.282 218 C CA -2.052 56.914 59.018 -0.086 0.000 1.640 218 C CB 1.628 29.306 27.740 -0.104 0.000 2.288 218 C HN 0.174 nan 8.230 nan 0.000 0.507 219 P HA 0.025 nan 4.420 nan 0.000 0.236 219 P C 0.174 177.431 177.300 -0.072 0.000 1.177 219 P CA 0.879 63.941 63.100 -0.063 0.000 0.773 219 P CB -0.193 31.477 31.700 -0.049 0.000 0.878 220 V N -6.134 113.732 119.914 -0.080 0.000 3.158 220 V HA 0.715 4.835 4.120 -0.000 0.000 0.315 220 V C -2.974 173.047 176.094 -0.123 0.000 1.148 220 V CA -3.380 58.862 62.300 -0.096 0.000 1.042 220 V CB 1.001 32.780 31.823 -0.073 0.000 1.101 220 V HN -0.367 nan 8.190 nan 0.000 0.448 221 P HA 0.359 nan 4.420 nan 0.000 0.268 221 P C -0.688 176.559 177.300 -0.088 0.000 1.204 221 P CA 0.427 63.394 63.100 -0.221 0.000 0.768 221 P CB 0.243 31.630 31.700 -0.521 0.000 0.842 222 I N 2.810 123.351 120.570 -0.048 0.000 2.493 222 I HA 0.380 4.550 4.170 -0.000 0.000 0.298 222 I C -0.306 175.857 176.117 0.076 0.000 0.998 222 I CA -0.940 60.363 61.300 0.004 0.000 1.137 222 I CB 2.029 40.008 38.000 -0.034 0.000 1.310 222 I HN -0.011 nan 8.210 nan 0.000 0.445 223 V N 6.304 126.264 119.914 0.076 0.000 2.735 223 V HA 0.481 4.601 4.120 -0.000 0.000 0.310 223 V C -0.276 175.835 176.094 0.028 0.000 1.061 223 V CA -0.681 61.662 62.300 0.073 0.000 0.913 223 V CB 2.396 34.260 31.823 0.067 0.000 1.005 223 V HN 0.552 nan 8.190 nan 0.000 0.428 224 I N 1.802 122.381 120.570 0.015 0.000 2.460 224 I HA 0.927 5.097 4.170 -0.000 0.000 0.298 224 I C 0.278 176.340 176.117 -0.092 0.000 0.989 224 I CA -0.500 60.778 61.300 -0.036 0.000 1.173 224 I CB 1.738 39.724 38.000 -0.023 0.000 1.338 224 I HN 0.629 nan 8.210 nan 0.000 0.456 225 A N 4.184 126.888 122.820 -0.193 0.000 2.371 225 A HA 0.531 4.851 4.320 -0.000 0.000 0.257 225 A C 1.305 178.880 177.584 -0.016 0.000 1.089 225 A CA 0.147 52.091 52.037 -0.156 0.000 0.794 225 A CB 0.570 19.340 19.000 -0.383 0.000 1.029 225 A HN 1.079 nan 8.150 nan 0.000 0.488 226 G N 0.892 109.710 108.800 0.030 0.000 2.446 226 G HA2 0.365 4.325 3.960 -0.000 0.000 0.217 226 G HA3 0.365 4.325 3.960 -0.000 0.000 0.217 226 G C 1.207 176.163 174.900 0.095 0.000 1.168 226 G CA 1.045 46.168 45.100 0.039 0.000 0.771 226 G HN 2.401 nan 8.290 nan 0.000 0.551 227 G N -0.325 108.585 108.800 0.183 0.000 2.760 227 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.246 227 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.246 227 G C 0.088 175.061 174.900 0.121 0.000 1.359 227 G CA 0.048 45.287 45.100 0.232 0.000 0.861 227 G HN 1.098 nan 8.290 nan 0.000 0.541 228 K N -0.076 120.382 120.400 0.096 0.000 2.397 228 K HA 0.464 4.784 4.320 -0.000 0.000 0.265 228 K C 0.523 177.127 176.600 0.007 0.000 0.982 228 K CA 0.173 56.488 56.287 0.047 0.000 0.931 228 K CB 0.520 33.044 32.500 0.041 0.000 0.943 228 K HN 0.598 nan 8.250 nan 0.000 0.501 229 K N 2.039 122.426 120.400 -0.020 0.000 2.489 229 K HA 0.051 4.371 4.320 -0.000 0.000 0.278 229 K C -0.915 175.669 176.600 -0.027 0.000 1.000 229 K CA 0.466 56.727 56.287 -0.043 0.000 1.012 229 K CB 0.095 32.569 32.500 -0.045 0.000 0.903 229 K HN 0.605 nan 8.250 nan 0.000 0.485 230 L N 5.328 126.528 121.223 -0.039 0.000 2.303 230 L HA 0.541 4.881 4.340 -0.000 0.000 0.256 230 L C -2.168 174.674 176.870 -0.047 0.000 1.034 230 L CA -2.837 51.981 54.840 -0.037 0.000 0.832 230 L CB 2.037 44.072 42.059 -0.041 0.000 1.403 230 L HN 0.563 nan 8.230 nan 0.000 0.419 231 P HA 0.040 nan 4.420 nan 0.000 0.264 231 P C -0.119 177.123 177.300 -0.097 0.000 1.193 231 P CA 0.060 63.129 63.100 -0.053 0.000 0.763 231 P CB 0.668 32.330 31.700 -0.064 0.000 0.810 232 E N 2.186 122.326 120.200 -0.099 0.000 2.136 232 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 232 E C 1.896 178.365 176.600 -0.218 0.000 1.019 232 E CA 1.505 57.783 56.400 -0.204 0.000 0.819 232 E CB -0.308 29.135 29.700 -0.427 0.000 0.739 232 E HN 0.365 nan 8.360 nan 0.000 0.458 233 R N 0.420 120.732 120.500 -0.313 0.000 2.096 233 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 233 R C 1.937 178.068 176.300 -0.281 0.000 1.127 233 R CA 1.465 57.258 56.100 -0.512 0.000 0.968 233 R CB -0.027 29.725 30.300 -0.913 0.000 0.861 233 R HN 0.315 nan 8.270 nan 0.000 0.440 234 E N -0.364 119.713 120.200 -0.205 0.000 2.107 234 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 234 E C 1.940 178.473 176.600 -0.113 0.000 0.982 234 E CA 0.895 57.213 56.400 -0.138 0.000 0.809 234 E CB -0.047 29.593 29.700 -0.099 0.000 0.756 234 E HN 0.349 nan 8.360 nan 0.000 0.459 235 A N 1.446 124.199 122.820 -0.112 0.000 1.908 235 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 235 A C 2.198 179.724 177.584 -0.097 0.000 1.181 235 A CA 1.164 53.143 52.037 -0.097 0.000 0.627 235 A CB -0.673 18.268 19.000 -0.099 0.000 0.818 235 A HN 0.136 nan 8.150 nan 0.000 0.445 236 L N -0.958 120.208 121.223 -0.096 0.000 2.141 236 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 236 L C 2.661 179.513 176.870 -0.030 0.000 1.094 236 L CA 1.064 55.873 54.840 -0.052 0.000 0.763 236 L CB -0.507 41.535 42.059 -0.028 0.000 0.908 236 L HN 0.352 nan 8.230 nan 0.000 0.437 237 E N 0.110 120.266 120.200 -0.073 0.000 2.077 237 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 237 E C 2.138 178.697 176.600 -0.070 0.000 0.989 237 E CA 1.333 57.699 56.400 -0.058 0.000 0.800 237 E CB -0.142 29.499 29.700 -0.097 0.000 0.746 237 E HN 0.436 nan 8.360 nan 0.000 0.452 238 M N 0.013 119.521 119.600 -0.154 0.000 2.080 238 M HA -0.220 4.260 4.480 -0.000 0.000 0.260 238 M C 2.416 178.474 176.300 -0.403 0.000 1.068 238 M CA 1.563 56.658 55.300 -0.342 0.000 1.109 238 M CB -0.200 32.255 32.600 -0.241 0.000 1.342 238 M HN 0.185 nan 8.290 nan 0.000 0.405 239 C N -0.584 118.592 119.300 -0.207 0.000 2.413 239 C HA -0.222 4.238 4.460 -0.000 0.000 0.276 239 C C 2.272 177.180 174.990 -0.136 0.000 1.236 239 C CA 1.010 59.926 59.018 -0.170 0.000 1.735 239 C CB -1.661 26.031 27.740 -0.080 0.000 2.031 239 C HN 0.888 nan 8.230 nan 0.000 0.474 240 W N 1.241 122.422 121.300 -0.198 0.000 2.335 240 W HA -0.193 4.467 4.660 0.000 0.000 0.311 240 W C 2.547 178.965 176.519 -0.170 0.000 1.213 240 W CA 1.649 58.907 57.345 -0.145 0.000 1.274 240 W CB -0.308 29.091 29.460 -0.103 0.000 1.148 240 W HN 0.301 nan 8.180 nan 0.000 0.498 241 Q N 0.317 120.159 119.800 0.070 0.000 2.030 241 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 241 Q C 2.408 178.221 176.000 -0.311 0.000 0.986 241 Q CA 2.100 57.854 55.803 -0.082 0.000 0.843 241 Q CB -1.580 27.047 28.738 -0.185 0.000 0.904 241 Q HN 0.435 nan 8.270 nan 0.000 0.420 242 A N 1.413 123.899 122.820 -0.557 0.000 1.873 242 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 242 A C 2.120 179.611 177.584 -0.155 0.000 1.193 242 A CA 1.663 53.434 52.037 -0.445 0.000 0.629 242 A CB -0.683 18.009 19.000 -0.514 0.000 0.826 242 A HN 0.293 nan 8.150 nan 0.000 0.447 243 I N 0.226 120.647 120.570 -0.248 0.000 2.179 243 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 243 I C 2.199 178.138 176.117 -0.297 0.000 1.088 243 I CA 2.200 63.357 61.300 -0.237 0.000 1.357 243 I CB -1.571 36.255 38.000 -0.289 0.000 1.051 243 I HN 0.446 nan 8.210 nan 0.000 0.409 244 D N 0.705 120.785 120.400 -0.533 0.000 2.182 244 D HA -0.227 4.413 4.640 -0.000 0.000 0.201 244 D C 1.921 178.085 176.300 -0.227 0.000 0.986 244 D CA 1.296 54.953 54.000 -0.572 0.000 0.847 244 D CB 0.054 40.180 40.800 -1.123 0.000 0.942 244 D HN 0.410 nan 8.370 nan 0.000 0.467 245 Q N -1.500 118.257 119.800 -0.072 0.000 2.320 245 Q HA 0.311 4.651 4.340 -0.000 0.000 0.201 245 Q C 0.880 176.951 176.000 0.118 0.000 0.910 245 Q CA 0.411 56.273 55.803 0.098 0.000 0.946 245 Q CB 1.033 29.956 28.738 0.309 0.000 1.062 245 Q HN 0.361 nan 8.270 nan 0.000 0.503 246 G N 0.151 108.983 108.800 0.054 0.000 2.175 246 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.182 246 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.182 246 G C 0.189 175.114 174.900 0.041 0.000 1.003 246 G CA -0.300 44.810 45.100 0.016 0.000 0.666 246 G HN 0.450 nan 8.290 nan 0.000 0.506 247 A N 0.333 123.239 122.820 0.142 0.000 2.483 247 A HA 0.650 4.970 4.320 -0.000 0.000 0.238 247 A C 1.375 178.977 177.584 0.029 0.000 1.070 247 A CA 1.142 53.262 52.037 0.138 0.000 0.770 247 A CB 0.430 19.551 19.000 0.201 0.000 1.008 247 A HN 0.981 nan 8.150 nan 0.000 0.497 248 S N 0.340 116.064 115.700 0.040 0.000 2.597 248 S HA 0.483 4.953 4.470 -0.000 0.000 0.224 248 S C 0.678 175.359 174.600 0.136 0.000 0.955 248 S CA 0.463 58.694 58.200 0.052 0.000 0.933 248 S CB -0.440 62.751 63.200 -0.016 0.000 0.788 248 S HN 1.789 nan 8.310 nan 0.000 0.488 249 G N 0.675 109.509 108.800 0.056 0.000 2.369 249 G HA2 0.300 4.260 3.960 -0.000 0.000 0.293 249 G HA3 0.300 4.260 3.960 -0.000 0.000 0.293 249 G C -1.373 173.519 174.900 -0.014 0.000 1.301 249 G CA -0.311 44.784 45.100 -0.008 0.000 0.913 249 G HN 0.704 nan 8.290 nan 0.000 0.540 250 V N -2.645 117.244 119.914 -0.043 0.000 2.960 250 V HA 0.899 5.019 4.120 -0.000 0.000 0.315 250 V C -1.143 174.938 176.094 -0.022 0.000 1.087 250 V CA -0.693 61.585 62.300 -0.036 0.000 0.982 250 V CB 2.309 34.101 31.823 -0.050 0.000 1.039 250 V HN 0.789 nan 8.190 nan 0.000 0.437 251 D N 3.715 124.106 120.400 -0.016 0.000 2.517 251 D HA 0.371 5.011 4.640 -0.000 0.000 0.301 251 D C -0.057 176.267 176.300 0.039 0.000 1.202 251 D CA -0.337 53.667 54.000 0.006 0.000 0.910 251 D CB 0.428 41.216 40.800 -0.019 0.000 1.021 251 D HN 0.567 nan 8.370 nan 0.000 0.499 252 M N 0.918 120.551 119.600 0.055 0.000 2.238 252 M HA 0.342 4.822 4.480 -0.000 0.000 0.347 252 M C 1.161 177.542 176.300 0.135 0.000 1.173 252 M CA 0.109 55.445 55.300 0.060 0.000 1.147 252 M CB 1.508 34.127 32.600 0.033 0.000 1.547 252 M HN 0.386 nan 8.290 nan 0.000 0.455 253 G N 2.644 111.496 108.800 0.087 0.000 2.465 253 G HA2 0.133 4.093 3.960 -0.000 0.000 0.178 253 G HA3 0.133 4.093 3.960 -0.000 0.000 0.178 253 G C 1.238 175.630 174.900 -0.847 0.000 1.591 253 G CA -0.232 44.936 45.100 0.112 0.000 0.689 253 G HN 0.641 nan 8.290 nan 0.000 0.708 254 R N 0.910 120.922 120.500 -0.812 0.000 2.091 254 R HA -0.001 4.338 4.340 -0.000 0.000 0.238 254 R C 1.866 177.811 176.300 -0.592 0.000 1.136 254 R CA 1.291 56.789 56.100 -1.002 0.000 0.959 254 R CB -0.284 29.784 30.300 -0.387 0.000 0.856 254 R HN 0.216 nan 8.270 nan 0.000 0.437 255 N N 0.484 118.994 118.700 -0.317 0.000 2.609 255 N HA -0.049 4.691 4.740 -0.000 0.000 0.190 255 N C 1.364 176.776 175.510 -0.162 0.000 1.157 255 N CA 0.914 53.852 53.050 -0.186 0.000 0.918 255 N CB 0.247 38.666 38.487 -0.112 0.000 0.978 255 N HN 0.351 nan 8.380 nan 0.000 0.448 256 I N -0.697 119.738 120.570 -0.224 0.000 3.345 256 I HA -0.045 4.125 4.170 -0.000 0.000 0.258 256 I C 1.519 177.602 176.117 -0.056 0.000 1.134 256 I CA 0.191 61.438 61.300 -0.089 0.000 1.457 256 I CB -0.240 37.761 38.000 0.001 0.000 1.425 256 I HN -0.088 nan 8.210 nan 0.000 0.461 257 F N 1.067 121.027 119.950 0.017 0.000 2.604 257 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 257 F C 1.868 177.652 175.800 -0.026 0.000 1.131 257 F CA 0.569 58.560 58.000 -0.015 0.000 1.457 257 F CB -1.045 37.939 39.000 -0.027 0.000 1.095 257 F HN 0.035 nan 8.300 nan 0.000 0.574 258 Q N 0.482 120.247 119.800 -0.059 0.000 2.220 258 Q HA 0.164 4.504 4.340 -0.000 0.000 0.205 258 Q C 0.591 176.588 176.000 -0.005 0.000 0.865 258 Q CA -0.211 55.598 55.803 0.010 0.000 0.960 258 Q CB 0.341 29.044 28.738 -0.058 0.000 1.097 258 Q HN 0.392 nan 8.270 nan 0.000 0.493 259 S N -0.065 115.636 115.700 0.002 0.000 2.632 259 S HA 0.059 4.529 4.470 -0.000 0.000 0.271 259 S C 0.524 175.135 174.600 0.019 0.000 1.260 259 S CA -0.616 57.607 58.200 0.038 0.000 1.010 259 S CB 0.870 64.117 63.200 0.079 0.000 0.965 259 S HN 0.121 nan 8.310 nan 0.000 0.534 260 D N 0.700 121.100 120.400 -0.000 0.000 2.347 260 D HA 0.042 4.682 4.640 -0.000 0.000 0.215 260 D C -0.028 175.984 176.300 -0.480 0.000 0.976 260 D CA 0.946 54.812 54.000 -0.224 0.000 0.884 260 D CB -0.047 40.592 40.800 -0.269 0.000 0.915 260 D HN 0.572 nan 8.370 nan 0.000 0.526 261 H N -0.824 118.303 119.070 0.095 0.000 2.439 261 H HA 0.180 4.736 4.556 -0.000 0.000 0.228 261 H C -1.839 173.549 175.328 0.100 0.000 1.423 261 H CA -1.253 54.833 56.048 0.063 0.000 1.386 261 H CB 1.634 31.391 29.762 -0.008 0.000 1.641 261 H HN -0.046 nan 8.280 nan 0.000 0.508 262 P HA -0.174 nan 4.420 nan 0.000 0.214 262 P C 1.868 179.201 177.300 0.056 0.000 1.163 262 P CA 0.772 63.922 63.100 0.083 0.000 0.883 262 P CB 0.497 32.225 31.700 0.047 0.000 0.788 263 V N 0.243 120.151 119.914 -0.011 0.000 2.287 263 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 263 V C 2.525 178.562 176.094 -0.095 0.000 1.053 263 V CA 2.319 64.525 62.300 -0.156 0.000 1.027 263 V CB -1.845 29.815 31.823 -0.272 0.000 0.646 263 V HN 0.108 nan 8.190 nan 0.000 0.447 264 A N -0.362 122.462 122.820 0.007 0.000 1.883 264 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 264 A C 2.190 179.899 177.584 0.210 0.000 1.186 264 A CA 2.594 54.668 52.037 0.061 0.000 0.624 264 A CB -0.606 18.378 19.000 -0.027 0.000 0.822 264 A HN 0.487 nan 8.150 nan 0.000 0.444 265 M N -0.339 119.429 119.600 0.280 0.000 2.108 265 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 265 M C 2.078 178.433 176.300 0.091 0.000 1.066 265 M CA 1.881 57.286 55.300 0.176 0.000 1.107 265 M CB -0.619 32.040 32.600 0.099 0.000 1.356 265 M HN 0.448 nan 8.290 nan 0.000 0.406 266 M N -0.559 119.086 119.600 0.076 0.000 2.086 266 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 266 M C 2.048 178.402 176.300 0.089 0.000 1.067 266 M CA 1.829 57.175 55.300 0.076 0.000 1.116 266 M CB -0.640 32.009 32.600 0.081 0.000 1.348 266 M HN 0.223 nan 8.290 nan 0.000 0.407 267 K N 0.413 120.855 120.400 0.070 0.000 2.097 267 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 267 K C 2.130 178.798 176.600 0.114 0.000 1.049 267 K CA 1.407 57.749 56.287 0.091 0.000 0.933 267 K CB -0.296 32.236 32.500 0.053 0.000 0.717 267 K HN 0.304 nan 8.250 nan 0.000 0.442 268 A N 1.136 124.023 122.820 0.112 0.000 1.858 268 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 268 A C 2.401 180.044 177.584 0.097 0.000 1.190 268 A CA 1.508 53.613 52.037 0.113 0.000 0.617 268 A CB -0.779 18.290 19.000 0.115 0.000 0.827 268 A HN 0.064 nan 8.150 nan 0.000 0.443 269 V N 0.446 120.404 119.914 0.073 0.000 2.392 269 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 269 V C 2.713 178.843 176.094 0.061 0.000 1.059 269 V CA 2.119 64.448 62.300 0.049 0.000 1.051 269 V CB -0.914 30.928 31.823 0.032 0.000 0.658 269 V HN 0.572 nan 8.190 nan 0.000 0.455 270 Q N -0.086 119.779 119.800 0.109 0.000 2.050 270 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 270 Q C 2.522 178.617 176.000 0.158 0.000 0.980 270 Q CA 1.939 57.841 55.803 0.164 0.000 0.840 270 Q CB -0.559 28.304 28.738 0.209 0.000 0.898 270 Q HN 0.664 nan 8.270 nan 0.000 0.424 271 A N 0.625 123.568 122.820 0.205 0.000 1.908 271 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 271 A C 2.435 180.128 177.584 0.181 0.000 1.181 271 A CA 1.688 53.889 52.037 0.274 0.000 0.627 271 A CB -0.717 18.408 19.000 0.208 0.000 0.818 271 A HN 0.213 nan 8.150 nan 0.000 0.445 272 V N -0.700 119.286 119.914 0.120 0.000 2.358 272 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 272 V C 2.539 178.629 176.094 -0.008 0.000 1.047 272 V CA 1.881 64.242 62.300 0.102 0.000 1.035 272 V CB -0.596 31.291 31.823 0.108 0.000 0.658 272 V HN 0.370 nan 8.190 nan 0.000 0.452 273 V N -0.649 119.213 119.914 -0.088 0.000 2.283 273 V HA -0.174 3.946 4.120 -0.000 0.000 0.243 273 V C 2.325 178.216 176.094 -0.338 0.000 1.039 273 V CA 1.848 64.000 62.300 -0.246 0.000 1.016 273 V CB -0.715 30.905 31.823 -0.339 0.000 0.650 273 V HN 0.594 nan 8.190 nan 0.000 0.449 274 H N -1.156 117.773 119.070 -0.235 0.000 2.497 274 H HA 0.120 4.676 4.556 -0.000 0.000 0.282 274 H C 1.347 176.438 175.328 -0.394 0.000 1.003 274 H CA 1.101 56.912 56.048 -0.396 0.000 1.307 274 H CB 0.256 29.640 29.762 -0.631 0.000 1.437 274 H HN 0.517 nan 8.280 nan 0.000 0.544 275 H N 0.224 119.373 119.070 0.132 0.000 2.528 275 H HA 0.129 4.685 4.556 0.000 0.000 0.282 275 H C 0.261 175.635 175.328 0.077 0.000 1.097 275 H CA -0.354 55.752 56.048 0.096 0.000 1.121 275 H CB 0.350 30.168 29.762 0.094 0.000 1.590 275 H HN 0.146 nan 8.280 nan 0.000 0.553 276 N N 1.584 120.356 118.700 0.120 0.000 2.693 276 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 276 N C 0.093 175.720 175.510 0.196 0.000 1.119 276 N CA 0.731 53.846 53.050 0.109 0.000 0.717 276 N CB -0.588 37.952 38.487 0.088 0.000 1.071 276 N HN 0.484 nan 8.380 nan 0.000 0.555 277 E N 0.316 120.642 120.200 0.211 0.000 2.438 277 E HA 0.048 4.398 4.350 -0.000 0.000 0.261 277 E C 0.957 177.742 176.600 0.309 0.000 1.103 277 E CA 0.421 56.950 56.400 0.214 0.000 0.959 277 E CB 0.459 30.268 29.700 0.183 0.000 0.958 277 E HN 0.428 nan 8.360 nan 0.000 0.447 278 T N -1.970 112.695 114.554 0.185 0.000 2.899 278 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 278 T C 1.227 175.898 174.700 -0.048 0.000 1.004 278 T CA -0.251 61.853 62.100 0.006 0.000 1.043 278 T CB 1.501 70.299 68.868 -0.117 0.000 1.013 278 T HN 0.379 nan 8.240 nan 0.000 0.518 279 A N 1.502 124.159 122.820 -0.272 0.000 1.892 279 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 279 A C 1.987 179.544 177.584 -0.046 0.000 1.188 279 A CA 1.964 53.922 52.037 -0.132 0.000 0.631 279 A CB -1.063 17.796 19.000 -0.235 0.000 0.822 279 A HN 0.910 nan 8.150 nan 0.000 0.447 280 D N -0.801 119.550 120.400 -0.082 0.000 2.077 280 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 280 D C 2.192 178.533 176.300 0.069 0.000 0.986 280 D CA 0.879 54.882 54.000 0.005 0.000 0.829 280 D CB -0.390 40.386 40.800 -0.040 0.000 0.983 280 D HN 0.120 nan 8.370 nan 0.000 0.453 281 R N 0.828 121.347 120.500 0.032 0.000 2.113 281 R HA -0.118 4.222 4.340 -0.000 0.000 0.244 281 R C 2.162 178.507 176.300 0.076 0.000 1.142 281 R CA 1.396 57.525 56.100 0.048 0.000 0.953 281 R CB -1.077 29.249 30.300 0.044 0.000 0.860 281 R HN 0.204 nan 8.270 nan 0.000 0.438 282 A N -0.208 122.670 122.820 0.096 0.000 1.883 282 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 282 A C 2.126 179.804 177.584 0.157 0.000 1.186 282 A CA 1.483 53.592 52.037 0.119 0.000 0.624 282 A CB -0.873 18.200 19.000 0.122 0.000 0.822 282 A HN 0.445 nan 8.150 nan 0.000 0.444 283 Y N 1.001 121.322 120.300 0.036 0.000 2.256 283 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 283 Y C 2.139 178.110 175.900 0.119 0.000 1.155 283 Y CA 2.059 60.201 58.100 0.070 0.000 1.203 283 Y CB -0.270 38.199 38.460 0.016 0.000 0.980 283 Y HN 0.522 nan 8.280 nan 0.000 0.530 284 E N -0.601 119.618 120.200 0.031 0.000 2.152 284 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 284 E C 2.146 178.703 176.600 -0.071 0.000 0.983 284 E CA 0.619 56.980 56.400 -0.065 0.000 0.818 284 E CB -0.237 29.458 29.700 -0.008 0.000 0.758 284 E HN 0.334 nan 8.360 nan 0.000 0.467 285 L N 0.616 121.836 121.223 -0.005 0.000 2.131 285 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 285 L C 2.084 178.942 176.870 -0.020 0.000 1.092 285 L CA 1.769 56.608 54.840 -0.001 0.000 0.759 285 L CB -0.509 41.579 42.059 0.048 0.000 0.903 285 L HN 0.226 nan 8.230 nan 0.000 0.435 286 Y N 0.224 120.429 120.300 -0.158 0.000 2.286 286 Y HA -0.123 4.427 4.550 -0.000 0.000 0.293 286 Y C 2.363 178.073 175.900 -0.317 0.000 1.124 286 Y CA 1.347 59.323 58.100 -0.207 0.000 1.178 286 Y CB -0.137 38.213 38.460 -0.184 0.000 1.010 286 Y HN 0.105 nan 8.280 nan 0.000 0.536 287 L N -0.074 120.871 121.223 -0.463 0.000 2.291 287 L HA -0.113 4.227 4.340 -0.000 0.000 0.214 287 L C 2.477 179.125 176.870 -0.370 0.000 1.120 287 L CA 1.223 55.757 54.840 -0.509 0.000 0.799 287 L CB -0.663 41.155 42.059 -0.402 0.000 0.925 287 L HN 0.329 nan 8.230 nan 0.000 0.446 288 S N -1.579 113.961 115.700 -0.267 0.000 2.489 288 S HA -0.002 4.468 4.470 -0.000 0.000 0.228 288 S C 0.740 175.213 174.600 -0.212 0.000 0.995 288 S CA 0.131 58.214 58.200 -0.194 0.000 0.934 288 S CB 0.049 63.175 63.200 -0.123 0.000 0.771 288 S HN 0.367 nan 8.310 nan 0.000 0.522 289 E N 0.000 120.030 120.200 -0.284 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.230 56.400 -0.283 0.000 0.976 289 E CB 0.000 29.585 29.700 -0.192 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440