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 1wb3_1_D DATA FIRST_RESID 5 DATA SEQUENCE NINLGIFGHI DHGKTTLSKV LTEIASTXXX XXXXXXXXXX XXXXXXFSAF DATA SEQUENCE KLENYRITLV DXXXXXDLIR AVVSAADIID LALIVVDAKE GPKTQTGEHM DATA SEQUENCE LILDHFNIPI IVVITKSDNA GTEEIKRTEM IMKSILQSTH NLKNSSIIPI DATA SEQUENCE SAKTGFGVDE LKNLIITTLN NAEIIRNTES YFKMPLDHAF PIKGAGTVVT DATA SEQUENCE GTINKGIVKV GDELKVLPIN MSTKVRSIQY FKESVMEAKA GDRVGMAIQG DATA SEQUENCE VDAKQIYRGX ILTSKDTKLQ TVDKIVAKIK ISDIFKYNLT PKMKVHLNVG DATA SEQUENCE MLIVPAVAVP FKKXXXXXXX ENIIXXXXXX XNEXYXAFEL EEKVLAEVGD DATA SEQUENCE RVLITRLDLP PTTLRIXGHG LIEEFKPIKD LNIK 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.652 175.510 0.236 0.000 1.280 5 N CA 0.000 53.203 53.050 0.254 0.000 0.885 5 N CB 0.000 38.578 38.487 0.151 0.000 1.341 6 I N 2.072 122.776 120.570 0.223 0.000 2.647 6 I HA 0.291 4.460 4.170 -0.002 0.000 0.295 6 I C -0.715 175.485 176.117 0.138 0.000 1.078 6 I CA -0.584 60.800 61.300 0.141 0.000 1.048 6 I CB 1.585 39.605 38.000 0.033 0.000 1.239 6 I HN 0.165 nan 8.210 nan 0.000 0.421 7 N N 6.159 124.929 118.700 0.116 0.000 2.509 7 N HA 0.677 5.416 4.740 -0.002 0.000 0.287 7 N C -0.561 174.949 175.510 0.002 0.000 1.121 7 N CA -0.740 52.353 53.050 0.071 0.000 0.977 7 N CB 1.668 40.203 38.487 0.081 0.000 1.167 7 N HN 0.628 nan 8.380 nan 0.000 0.476 8 L N -2.416 118.776 121.223 -0.050 0.000 2.309 8 L HA 1.001 5.339 4.340 -0.002 0.000 0.261 8 L C -0.514 176.289 176.870 -0.112 0.000 1.021 8 L CA -1.120 53.675 54.840 -0.074 0.000 0.823 8 L CB 2.122 44.127 42.059 -0.091 0.000 1.366 8 L HN 0.645 nan 8.230 nan 0.000 0.423 9 G N 2.207 110.939 108.800 -0.114 0.000 2.687 9 G HA2 0.597 4.556 3.960 -0.002 0.000 0.301 9 G HA3 0.597 4.556 3.960 -0.002 0.000 0.301 9 G C -1.063 173.694 174.900 -0.239 0.000 1.416 9 G CA -0.713 44.256 45.100 -0.218 0.000 1.005 9 G HN 0.938 nan 8.290 nan 0.000 0.509 10 I N -0.549 119.852 120.570 -0.282 0.000 2.525 10 I HA 0.843 5.012 4.170 -0.002 0.000 0.301 10 I C -1.137 174.803 176.117 -0.295 0.000 0.992 10 I CA -1.091 60.120 61.300 -0.149 0.000 1.162 10 I CB 1.738 39.704 38.000 -0.057 0.000 1.332 10 I HN 0.206 nan 8.210 nan 0.000 0.458 11 F N 2.112 122.044 119.950 -0.031 0.000 2.509 11 F HA 0.825 5.351 4.527 -0.003 0.000 0.334 11 F C 0.877 176.706 175.800 0.048 0.000 1.060 11 F CA -0.744 57.251 58.000 -0.007 0.000 0.997 11 F CB 1.345 40.355 39.000 0.016 0.000 1.271 11 F HN 0.881 nan 8.300 nan 0.000 0.488 12 G N 1.878 110.865 108.800 0.312 0.000 3.429 12 G HA2 -0.052 3.906 3.960 -0.002 0.000 0.605 12 G HA3 -0.052 3.906 3.960 -0.002 0.000 0.605 12 G C -1.189 173.823 174.900 0.187 0.000 0.973 12 G CA -0.573 44.657 45.100 0.217 0.000 0.774 12 G HN 1.271 nan 8.290 nan 0.000 0.422 13 H N 1.573 120.666 119.070 0.038 0.000 2.708 13 H HA 0.771 5.326 4.556 -0.002 0.000 0.320 13 H C -0.287 175.050 175.328 0.015 0.000 0.991 13 H CA -1.277 54.778 56.048 0.012 0.000 1.243 13 H CB 1.009 30.765 29.762 -0.010 0.000 1.446 13 H HN 0.524 nan 8.280 nan 0.000 0.502 14 I N 1.269 121.827 120.570 -0.020 0.000 2.865 14 I HA 0.206 4.374 4.170 -0.002 0.000 0.302 14 I C 1.073 177.190 176.117 -0.000 0.000 1.140 14 I CA -0.480 60.789 61.300 -0.052 0.000 1.021 14 I CB 2.144 40.115 38.000 -0.047 0.000 1.233 14 I HN 0.755 nan 8.210 nan 0.000 0.427 15 D N 0.920 121.318 120.400 -0.003 0.000 2.390 15 D HA 0.045 4.684 4.640 -0.002 0.000 0.235 15 D C 0.583 176.888 176.300 0.009 0.000 1.040 15 D CA 1.405 55.410 54.000 0.009 0.000 0.923 15 D CB -0.815 39.988 40.800 0.005 0.000 0.886 15 D HN 0.820 nan 8.370 nan 0.000 0.532 16 H N -2.585 116.490 119.070 0.008 0.000 2.917 16 H HA 0.684 5.238 4.556 -0.002 0.000 0.279 16 H C 1.112 176.450 175.328 0.016 0.000 1.211 16 H CA -0.105 55.950 56.048 0.011 0.000 1.534 16 H CB 0.782 30.548 29.762 0.007 0.000 1.581 16 H HN 0.837 nan 8.280 nan 0.000 0.510 17 G N -0.140 108.674 108.800 0.022 0.000 2.169 17 G HA2 0.058 4.017 3.960 -0.002 0.000 0.173 17 G HA3 0.058 4.017 3.960 -0.002 0.000 0.173 17 G C 1.857 176.776 174.900 0.031 0.000 2.429 17 G CA 1.168 46.284 45.100 0.027 0.000 1.467 17 G HN 1.446 nan 8.290 nan 0.000 0.454 18 K N 0.569 120.991 120.400 0.036 0.000 2.366 18 K HA 0.181 4.499 4.320 -0.002 0.000 0.202 18 K C 2.582 179.199 176.600 0.029 0.000 1.045 18 K CA 3.095 59.404 56.287 0.037 0.000 0.934 18 K CB -1.821 30.708 32.500 0.048 0.000 0.746 18 K HN 1.762 nan 8.250 nan 0.000 0.470 19 T N -1.569 113.002 114.554 0.028 0.000 2.978 19 T HA 0.237 4.586 4.350 -0.002 0.000 0.262 19 T C 2.416 177.133 174.700 0.029 0.000 1.063 19 T CA 2.193 64.307 62.100 0.024 0.000 1.140 19 T CB -0.416 68.464 68.868 0.020 0.000 0.886 19 T HN 0.565 nan 8.240 nan 0.000 0.470 20 T N -0.336 114.237 114.554 0.032 0.000 3.100 20 T HA 0.598 4.947 4.350 -0.002 0.000 0.253 20 T C 2.095 176.821 174.700 0.043 0.000 1.118 20 T CA 1.394 63.515 62.100 0.035 0.000 1.058 20 T CB -0.522 68.366 68.868 0.032 0.000 0.953 20 T HN 0.469 nan 8.240 nan 0.000 0.515 21 L N -0.231 121.019 121.223 0.045 0.000 2.347 21 L HA 0.793 5.132 4.340 -0.002 0.000 0.196 21 L C 2.910 179.821 176.870 0.069 0.000 1.072 21 L CA 1.468 56.341 54.840 0.054 0.000 0.817 21 L CB -1.328 40.758 42.059 0.044 0.000 1.029 21 L HN 0.506 nan 8.230 nan 0.000 0.478 22 S N -0.184 115.545 115.700 0.048 0.000 2.561 22 S HA 0.307 4.775 4.470 -0.002 0.000 0.225 22 S C 2.012 176.655 174.600 0.072 0.000 0.977 22 S CA 1.924 60.147 58.200 0.039 0.000 0.926 22 S CB -0.357 62.840 63.200 -0.005 0.000 0.769 22 S HN 0.952 nan 8.310 nan 0.000 0.533 23 K N -0.362 120.082 120.400 0.073 0.000 2.509 23 K HA 0.580 4.899 4.320 -0.002 0.000 0.205 23 K C 1.894 178.539 176.600 0.075 0.000 1.336 23 K CA 0.861 57.194 56.287 0.076 0.000 0.912 23 K CB -0.752 31.775 32.500 0.045 0.000 1.568 23 K HN 0.197 nan 8.250 nan 0.000 0.475 24 V N 2.015 121.963 119.914 0.057 0.000 2.453 24 V HA -0.060 4.059 4.120 -0.002 0.000 0.247 24 V C 2.527 178.652 176.094 0.052 0.000 1.048 24 V CA 1.546 63.874 62.300 0.046 0.000 1.049 24 V CB -0.393 31.452 31.823 0.037 0.000 0.672 24 V HN 0.433 nan 8.190 nan 0.000 0.457 25 L N 0.530 121.793 121.223 0.066 0.000 2.179 25 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 25 L C 2.797 179.730 176.870 0.106 0.000 1.096 25 L CA 1.732 56.615 54.840 0.071 0.000 0.779 25 L CB -0.985 41.116 42.059 0.070 0.000 0.922 25 L HN 0.559 nan 8.230 nan 0.000 0.443 26 T N -3.234 111.427 114.554 0.178 0.000 2.833 26 T HA -0.161 4.188 4.350 -0.002 0.000 0.269 26 T C 1.492 176.209 174.700 0.029 0.000 1.054 26 T CA 1.033 63.335 62.100 0.337 0.000 1.135 26 T CB -0.089 69.115 68.868 0.560 0.000 0.869 26 T HN 0.352 nan 8.240 nan 0.000 0.466 27 E N 0.982 121.202 120.200 0.032 0.000 2.004 27 E HA 0.083 4.431 4.350 -0.002 0.000 0.192 27 E C 2.250 178.821 176.600 -0.048 0.000 0.987 27 E CA 1.060 57.445 56.400 -0.025 0.000 0.822 27 E CB -0.222 29.483 29.700 0.009 0.000 0.779 27 E HN 0.427 nan 8.360 nan 0.000 0.458 28 I N 1.351 121.914 120.570 -0.012 0.000 2.194 28 I HA -0.334 3.835 4.170 -0.002 0.000 0.246 28 I C 2.489 178.593 176.117 -0.023 0.000 1.093 28 I CA 1.192 62.486 61.300 -0.011 0.000 1.355 28 I CB -0.412 37.594 38.000 0.010 0.000 1.046 28 I HN 0.151 nan 8.210 nan 0.000 0.413 29 A N 0.007 122.817 122.820 -0.016 0.000 1.826 29 A HA -0.117 4.201 4.320 -0.002 0.000 0.214 29 A C 2.278 179.827 177.584 -0.059 0.000 1.212 29 A CA 1.803 53.833 52.037 -0.013 0.000 0.605 29 A CB -0.741 18.280 19.000 0.034 0.000 0.861 29 A HN 0.350 nan 8.150 nan 0.000 0.447 30 S N 0.004 115.609 115.700 -0.158 0.000 2.671 30 S HA 0.115 4.583 4.470 -0.002 0.000 0.220 30 S C 0.781 175.179 174.600 -0.337 0.000 0.951 30 S CA 0.126 58.143 58.200 -0.305 0.000 0.932 30 S CB -0.413 62.364 63.200 -0.706 0.000 0.777 30 S HN 0.585 nan 8.310 nan 0.000 0.508 52 S N 1.839 117.550 115.700 0.018 0.000 2.474 52 S HA 0.622 5.091 4.470 -0.002 0.000 0.276 52 S C 0.188 174.902 174.600 0.189 0.000 1.227 52 S CA -0.446 57.797 58.200 0.072 0.000 1.050 52 S CB 0.890 64.085 63.200 -0.009 0.000 0.939 52 S HN 0.800 nan 8.310 nan 0.000 0.490 53 A N 4.007 127.006 122.820 0.298 0.000 2.492 53 A HA 0.554 4.873 4.320 -0.002 0.000 0.254 53 A C -0.554 177.509 177.584 0.798 0.000 1.091 53 A CA 0.214 52.564 52.037 0.521 0.000 0.768 53 A CB -0.368 18.859 19.000 0.378 0.000 1.028 53 A HN 0.603 nan 8.150 nan 0.000 0.498 54 F N 0.981 121.244 119.950 0.522 0.000 2.576 54 F HA 0.634 5.160 4.527 -0.002 0.000 0.313 54 F C 0.223 176.036 175.800 0.022 0.000 1.078 54 F CA -0.778 57.354 58.000 0.219 0.000 0.921 54 F CB 2.670 41.800 39.000 0.217 0.000 1.232 54 F HN 0.626 nan 8.300 nan 0.000 0.459 55 K N 2.978 123.392 120.400 0.023 0.000 2.767 55 K HA 0.497 4.816 4.320 -0.002 0.000 0.286 55 K C -2.415 174.161 176.600 -0.039 0.000 1.177 55 K CA -0.627 55.646 56.287 -0.023 0.000 1.078 55 K CB 1.148 33.580 32.500 -0.113 0.000 1.358 55 K HN 0.477 nan 8.250 nan 0.000 0.531 56 L N 2.573 123.843 121.223 0.078 0.000 2.287 56 L HA 0.329 4.668 4.340 -0.002 0.000 0.287 56 L C 0.152 177.075 176.870 0.089 0.000 1.022 56 L CA 0.466 55.351 54.840 0.075 0.000 0.814 56 L CB 1.235 43.394 42.059 0.168 0.000 1.217 56 L HN 0.815 nan 8.230 nan 0.000 0.420 57 E N 5.164 125.364 120.200 -0.000 0.000 1.477 57 E HA -0.321 4.028 4.350 -0.002 0.000 0.193 57 E C 0.099 176.578 176.600 -0.201 0.000 1.137 57 E CA 1.134 57.498 56.400 -0.061 0.000 0.566 57 E CB -0.893 28.792 29.700 -0.024 0.000 1.013 57 E HN 1.096 nan 8.360 nan 0.000 0.267 58 N N 0.643 119.219 118.700 -0.208 0.000 2.780 58 N HA -0.260 4.479 4.740 -0.002 0.000 0.248 58 N C -1.636 173.585 175.510 -0.482 0.000 1.102 58 N CA 1.866 54.720 53.050 -0.326 0.000 0.697 58 N CB -2.100 36.161 38.487 -0.377 0.000 1.028 58 N HN 0.488 nan 8.380 nan 0.000 0.554 59 Y N -0.900 119.414 120.300 0.023 0.000 2.470 59 Y HA 0.531 5.080 4.550 -0.002 0.000 0.341 59 Y C 0.005 175.942 175.900 0.062 0.000 1.021 59 Y CA -1.378 56.756 58.100 0.058 0.000 1.025 59 Y CB 1.500 40.013 38.460 0.088 0.000 1.266 59 Y HN -0.070 nan 8.280 nan 0.000 0.448 60 R N 4.015 124.690 120.500 0.291 0.000 2.666 60 R HA 0.324 4.662 4.340 -0.002 0.000 0.275 60 R C -1.044 175.472 176.300 0.361 0.000 1.266 60 R CA -0.405 55.802 56.100 0.178 0.000 1.401 60 R CB 0.113 30.535 30.300 0.204 0.000 1.145 60 R HN 0.527 nan 8.270 nan 0.000 0.581 61 I N 3.213 124.034 120.570 0.419 0.000 2.278 61 I HA 0.069 4.238 4.170 -0.002 0.000 0.296 61 I C 0.249 176.568 176.117 0.336 0.000 1.121 61 I CA 0.000 61.510 61.300 0.349 0.000 1.267 61 I CB 0.242 38.449 38.000 0.345 0.000 1.447 61 I HN 0.130 nan 8.210 nan 0.000 0.509 62 T N 6.971 121.674 114.554 0.250 0.000 2.727 62 T HA 0.198 4.546 4.350 -0.002 0.000 0.298 62 T C 0.308 174.980 174.700 -0.046 0.000 0.942 62 T CA -0.507 61.601 62.100 0.013 0.000 0.997 62 T CB 1.025 69.826 68.868 -0.112 0.000 0.917 62 T HN 0.270 nan 8.240 nan 0.000 0.487 63 L N 6.441 127.597 121.223 -0.113 0.000 2.617 63 L HA 0.219 4.558 4.340 -0.002 0.000 0.282 63 L C -0.543 176.329 176.870 0.003 0.000 1.174 63 L CA 0.292 55.050 54.840 -0.136 0.000 1.016 63 L CB -0.563 41.365 42.059 -0.219 0.000 1.337 63 L HN 0.421 nan 8.230 nan 0.000 0.460 64 V N 5.941 125.860 119.914 0.007 0.000 2.398 64 V HA 0.674 4.793 4.120 -0.002 0.000 0.286 64 V C -0.321 175.712 176.094 -0.102 0.000 1.026 64 V CA -0.412 61.923 62.300 0.058 0.000 0.868 64 V CB 1.354 33.242 31.823 0.109 0.000 0.982 64 V HN 0.888 nan 8.190 nan 0.000 0.443 72 L N 0.922 122.047 121.223 -0.164 0.000 2.353 72 L HA -0.308 4.030 4.340 -0.002 0.000 0.232 72 L C 2.566 179.309 176.870 -0.213 0.000 1.132 72 L CA 2.233 56.935 54.840 -0.228 0.000 0.857 72 L CB -0.965 41.035 42.059 -0.099 0.000 0.941 72 L HN 0.290 nan 8.230 nan 0.000 0.451 73 I N -0.660 119.902 120.570 -0.014 0.000 2.179 73 I HA -0.212 3.957 4.170 -0.002 0.000 0.242 73 I C 2.670 178.802 176.117 0.025 0.000 1.088 73 I CA 1.647 63.007 61.300 0.099 0.000 1.357 73 I CB -1.010 37.066 38.000 0.127 0.000 1.051 73 I HN 0.417 nan 8.210 nan 0.000 0.409 74 R N 1.196 121.680 120.500 -0.027 0.000 2.161 74 R HA 0.162 4.501 4.340 -0.002 0.000 0.213 74 R C 1.813 178.060 176.300 -0.089 0.000 1.055 74 R CA 0.902 56.973 56.100 -0.047 0.000 0.996 74 R CB -1.056 29.213 30.300 -0.052 0.000 0.901 74 R HN 0.251 nan 8.270 nan 0.000 0.456 75 A N 1.247 123.984 122.820 -0.137 0.000 2.215 75 A HA 0.152 4.471 4.320 -0.002 0.000 0.208 75 A C 1.151 178.623 177.584 -0.185 0.000 1.296 75 A CA 0.646 52.572 52.037 -0.186 0.000 0.918 75 A CB -0.286 18.550 19.000 -0.272 0.000 0.806 75 A HN 0.109 nan 8.150 nan 0.000 0.490 76 V N -3.179 116.668 119.914 -0.112 0.000 3.113 76 V HA -0.039 4.080 4.120 -0.002 0.000 0.252 76 V C 1.919 177.956 176.094 -0.096 0.000 1.681 76 V CA 0.697 62.955 62.300 -0.069 0.000 1.042 76 V CB 0.011 31.877 31.823 0.073 0.000 0.922 76 V HN 0.185 nan 8.190 nan 0.000 0.407 77 V N 1.564 121.443 119.914 -0.058 0.000 2.255 77 V HA -0.165 3.954 4.120 -0.002 0.000 0.243 77 V C 2.643 178.698 176.094 -0.064 0.000 1.038 77 V CA 2.905 65.182 62.300 -0.038 0.000 1.008 77 V CB -0.284 31.532 31.823 -0.012 0.000 0.645 77 V HN 0.700 nan 8.190 nan 0.000 0.449 78 S N 0.518 116.176 115.700 -0.071 0.000 2.446 78 S HA 0.155 4.623 4.470 -0.002 0.000 0.225 78 S C 1.597 176.146 174.600 -0.086 0.000 1.016 78 S CA 0.717 58.874 58.200 -0.071 0.000 0.943 78 S CB -0.061 63.092 63.200 -0.079 0.000 0.786 78 S HN 0.519 nan 8.310 nan 0.000 0.508 79 A N 0.770 123.527 122.820 -0.105 0.000 2.507 79 A HA 0.845 5.164 4.320 -0.002 0.000 0.270 79 A C 1.614 179.106 177.584 -0.154 0.000 1.318 79 A CA 0.246 52.219 52.037 -0.107 0.000 0.924 79 A CB -0.731 18.210 19.000 -0.099 0.000 1.061 79 A HN 0.583 nan 8.150 nan 0.000 0.516 80 A N 1.782 124.456 122.820 -0.244 0.000 1.881 80 A HA -0.121 4.198 4.320 -0.002 0.000 0.208 80 A C 1.923 179.269 177.584 -0.398 0.000 1.264 80 A CA 1.433 53.182 52.037 -0.479 0.000 0.629 80 A CB -0.801 17.633 19.000 -0.943 0.000 0.906 80 A HN 0.612 nan 8.150 nan 0.000 0.476 81 D N 0.449 120.621 120.400 -0.380 0.000 2.191 81 D HA -0.250 4.389 4.640 -0.002 0.000 0.195 81 D C 1.933 178.212 176.300 -0.035 0.000 1.003 81 D CA 1.888 55.854 54.000 -0.057 0.000 0.867 81 D CB -0.810 40.049 40.800 0.098 0.000 0.926 81 D HN 0.532 nan 8.370 nan 0.000 0.450 82 I N 0.511 121.045 120.570 -0.061 0.000 2.113 82 I HA -0.250 3.918 4.170 -0.002 0.000 0.242 82 I C 1.415 177.522 176.117 -0.017 0.000 1.057 82 I CA 0.891 62.172 61.300 -0.032 0.000 1.314 82 I CB -0.275 37.701 38.000 -0.040 0.000 1.022 82 I HN 0.041 nan 8.210 nan 0.000 0.408 83 I N 0.824 121.372 120.570 -0.036 0.000 2.970 83 I HA 0.057 4.226 4.170 -0.002 0.000 0.310 83 I C 0.266 176.382 176.117 -0.001 0.000 1.010 83 I CA 0.416 61.706 61.300 -0.017 0.000 1.228 83 I CB 0.725 38.708 38.000 -0.028 0.000 1.433 83 I HN 0.218 nan 8.210 nan 0.000 0.573 84 D N 2.798 123.201 120.400 0.005 0.000 2.651 84 D HA 0.208 4.847 4.640 -0.002 0.000 0.280 84 D C -0.600 175.698 176.300 -0.004 0.000 1.496 84 D CA 0.174 54.180 54.000 0.010 0.000 0.792 84 D CB 1.572 42.378 40.800 0.009 0.000 1.144 84 D HN 0.087 nan 8.370 nan 0.000 0.470 85 L N 1.604 122.827 121.223 0.001 0.000 2.973 85 L HA 0.501 4.840 4.340 -0.002 0.000 0.254 85 L C -1.846 175.038 176.870 0.023 0.000 0.947 85 L CA -0.100 54.739 54.840 -0.002 0.000 1.064 85 L CB 1.160 43.196 42.059 -0.039 0.000 1.534 85 L HN -0.050 nan 8.230 nan 0.000 0.504 86 A N 5.411 128.271 122.820 0.068 0.000 2.330 86 A HA 0.949 5.268 4.320 -0.002 0.000 0.329 86 A C -1.162 176.504 177.584 0.136 0.000 1.135 86 A CA -0.557 51.572 52.037 0.153 0.000 0.817 86 A CB 1.664 20.846 19.000 0.303 0.000 1.269 86 A HN 0.620 nan 8.150 nan 0.000 0.469 87 L N 1.970 123.311 121.223 0.197 0.000 2.415 87 L HA 0.355 4.694 4.340 -0.002 0.000 0.268 87 L C -1.447 175.563 176.870 0.235 0.000 0.984 87 L CA -0.479 54.449 54.840 0.147 0.000 0.853 87 L CB 1.323 43.429 42.059 0.078 0.000 1.215 87 L HN 0.488 nan 8.230 nan 0.000 0.419 88 I N 3.895 124.555 120.570 0.150 0.000 2.352 88 I HA 0.222 4.391 4.170 -0.002 0.000 0.290 88 I C 0.139 176.314 176.117 0.098 0.000 1.036 88 I CA -0.173 61.203 61.300 0.127 0.000 1.336 88 I CB 1.589 39.573 38.000 -0.027 0.000 1.407 88 I HN 0.158 nan 8.210 nan 0.000 0.497 89 V N 7.485 127.473 119.914 0.124 0.000 2.350 89 V HA 0.498 4.616 4.120 -0.002 0.000 0.285 89 V C -0.281 175.854 176.094 0.068 0.000 1.014 89 V CA -0.800 61.549 62.300 0.082 0.000 0.831 89 V CB 1.504 33.375 31.823 0.080 0.000 1.000 89 V HN 0.495 nan 8.190 nan 0.000 0.433 90 V N 0.870 120.809 119.914 0.043 0.000 2.487 90 V HA 0.592 4.711 4.120 -0.002 0.000 0.298 90 V C -0.173 175.933 176.094 0.020 0.000 1.028 90 V CA -0.685 61.632 62.300 0.028 0.000 0.860 90 V CB 1.871 33.704 31.823 0.018 0.000 0.991 90 V HN 0.759 nan 8.190 nan 0.000 0.427 91 D N 3.986 124.394 120.400 0.013 0.000 2.412 91 D HA 0.253 4.891 4.640 -0.002 0.000 0.257 91 D C 1.281 177.586 176.300 0.010 0.000 1.217 91 D CA 0.891 54.898 54.000 0.011 0.000 0.897 91 D CB 1.938 42.740 40.800 0.004 0.000 1.132 91 D HN 0.897 nan 8.370 nan 0.000 0.493 92 A N 6.048 128.876 122.820 0.013 0.000 1.873 92 A HA -0.290 4.029 4.320 -0.002 0.000 0.219 92 A C 2.038 179.627 177.584 0.009 0.000 1.269 92 A CA 2.365 54.409 52.037 0.013 0.000 0.671 92 A CB -0.696 18.314 19.000 0.017 0.000 0.842 92 A HN 0.788 nan 8.150 nan 0.000 0.460 93 K N -0.450 119.955 120.400 0.008 0.000 2.242 93 K HA -0.235 4.084 4.320 -0.002 0.000 0.206 93 K C 1.484 178.085 176.600 0.002 0.000 1.045 93 K CA 2.114 58.404 56.287 0.005 0.000 0.930 93 K CB -0.155 32.348 32.500 0.005 0.000 0.726 93 K HN 0.718 nan 8.250 nan 0.000 0.462 94 E N -0.972 119.227 120.200 -0.000 0.000 2.514 94 E HA 0.131 4.480 4.350 -0.002 0.000 0.215 94 E C 0.225 176.822 176.600 -0.005 0.000 0.946 94 E CA 0.155 56.552 56.400 -0.004 0.000 1.038 94 E CB 1.014 30.709 29.700 -0.009 0.000 1.069 94 E HN 0.472 nan 8.360 nan 0.000 0.503 95 G N 3.400 112.199 108.800 -0.002 0.000 2.856 95 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.674 95 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.674 95 G C -2.563 172.335 174.900 -0.004 0.000 1.519 95 G CA -0.730 44.369 45.100 -0.002 0.000 0.940 95 G HN -0.023 nan 8.290 nan 0.000 0.564 96 P HA 0.182 nan 4.420 nan 0.000 0.266 96 P C -0.121 177.174 177.300 -0.010 0.000 1.195 96 P CA 0.316 63.413 63.100 -0.004 0.000 0.768 96 P CB 0.582 32.274 31.700 -0.013 0.000 0.838 97 K N 1.174 121.573 120.400 -0.003 0.000 2.174 97 K HA 0.125 4.444 4.320 -0.002 0.000 0.275 97 K C 1.881 178.468 176.600 -0.021 0.000 1.015 97 K CA -0.158 56.125 56.287 -0.007 0.000 0.933 97 K CB 0.320 32.822 32.500 0.004 0.000 1.025 97 K HN 0.519 nan 8.250 nan 0.000 0.463 98 T N 0.196 114.734 114.554 -0.026 0.000 2.578 98 T HA -0.365 3.983 4.350 -0.002 0.000 0.252 98 T C 1.605 176.251 174.700 -0.091 0.000 1.192 98 T CA 1.760 63.834 62.100 -0.044 0.000 1.143 98 T CB -0.420 68.430 68.868 -0.030 0.000 0.848 98 T HN 0.563 nan 8.240 nan 0.000 0.450 99 Q N 1.298 121.038 119.800 -0.100 0.000 1.967 99 Q HA -0.181 4.158 4.340 -0.002 0.000 0.210 99 Q C 2.819 178.553 176.000 -0.444 0.000 1.005 99 Q CA 2.739 58.380 55.803 -0.271 0.000 0.862 99 Q CB -1.817 26.865 28.738 -0.094 0.000 0.939 99 Q HN 0.980 nan 8.270 nan 0.000 0.417 100 T N -0.867 113.585 114.554 -0.171 0.000 2.327 100 T HA -0.353 3.996 4.350 -0.002 0.000 0.205 100 T C 1.907 176.488 174.700 -0.198 0.000 1.544 100 T CA 2.863 64.935 62.100 -0.047 0.000 1.023 100 T CB -1.685 67.186 68.868 0.004 0.000 0.802 100 T HN 0.517 nan 8.240 nan 0.000 0.450 101 G N 1.790 110.492 108.800 -0.162 0.000 2.469 101 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.220 101 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.220 101 G C 1.423 176.219 174.900 -0.173 0.000 1.136 101 G CA 1.276 46.290 45.100 -0.143 0.000 0.759 101 G HN 0.874 nan 8.290 nan 0.000 0.562 102 E N 0.128 120.180 120.200 -0.246 0.000 2.005 102 E HA -0.192 4.157 4.350 -0.002 0.000 0.198 102 E C 2.251 178.756 176.600 -0.159 0.000 1.010 102 E CA 1.166 57.443 56.400 -0.205 0.000 0.825 102 E CB -0.494 29.054 29.700 -0.254 0.000 0.769 102 E HN 0.457 nan 8.360 nan 0.000 0.456 103 H N 0.925 119.936 119.070 -0.099 0.000 2.260 103 H HA -0.237 4.317 4.556 -0.002 0.000 0.288 103 H C 2.321 177.492 175.328 -0.262 0.000 1.094 103 H CA 2.035 57.982 56.048 -0.168 0.000 1.197 103 H CB -0.918 28.629 29.762 -0.357 0.000 1.346 103 H HN 0.217 nan 8.280 nan 0.000 0.486 104 M N -0.388 119.074 119.600 -0.230 0.000 2.108 104 M HA -0.182 4.297 4.480 -0.002 0.000 0.257 104 M C 2.408 178.648 176.300 -0.100 0.000 1.071 104 M CA 1.386 56.561 55.300 -0.210 0.000 1.093 104 M CB -0.350 32.138 32.600 -0.187 0.000 1.345 104 M HN 0.069 nan 8.290 nan 0.000 0.403 105 L N 0.121 121.289 121.223 -0.092 0.000 2.376 105 L HA -0.003 4.336 4.340 -0.002 0.000 0.219 105 L C 1.912 178.711 176.870 -0.117 0.000 1.133 105 L CA 1.403 56.191 54.840 -0.086 0.000 0.816 105 L CB -0.334 41.673 42.059 -0.086 0.000 0.933 105 L HN 0.260 nan 8.230 nan 0.000 0.449 106 I N -1.675 118.868 120.570 -0.045 0.000 2.296 106 I HA -0.249 3.919 4.170 -0.002 0.000 0.242 106 I C 2.088 178.300 176.117 0.158 0.000 1.087 106 I CA 0.781 62.102 61.300 0.035 0.000 1.393 106 I CB -0.272 37.788 38.000 0.101 0.000 1.093 106 I HN 0.096 nan 8.210 nan 0.000 0.421 107 L N 0.715 121.996 121.223 0.097 0.000 2.270 107 L HA -0.283 4.056 4.340 -0.002 0.000 0.217 107 L C 2.014 178.991 176.870 0.178 0.000 1.107 107 L CA 1.528 56.442 54.840 0.122 0.000 0.772 107 L CB -0.904 41.172 42.059 0.028 0.000 0.902 107 L HN 0.353 nan 8.230 nan 0.000 0.439 108 D N -0.436 120.038 120.400 0.123 0.000 2.144 108 D HA -0.184 4.454 4.640 -0.002 0.000 0.200 108 D C 1.876 178.328 176.300 0.253 0.000 0.978 108 D CA 1.047 55.130 54.000 0.138 0.000 0.833 108 D CB -0.016 40.840 40.800 0.094 0.000 0.961 108 D HN 0.443 nan 8.370 nan 0.000 0.470 109 H N -1.780 117.377 119.070 0.145 0.000 2.556 109 H HA 0.081 4.636 4.556 -0.002 0.000 0.273 109 H C 0.087 175.330 175.328 -0.142 0.000 1.030 109 H CA -0.149 55.912 56.048 0.022 0.000 1.156 109 H CB 0.172 29.966 29.762 0.054 0.000 1.326 109 H HN 0.222 nan 8.280 nan 0.000 0.609 110 F N -0.182 119.832 119.950 0.108 0.000 2.817 110 F HA 0.126 4.652 4.527 -0.002 0.000 0.319 110 F C 0.367 176.176 175.800 0.016 0.000 1.136 110 F CA -0.536 57.500 58.000 0.059 0.000 1.177 110 F CB 0.427 39.472 39.000 0.075 0.000 1.088 110 F HN 0.017 nan 8.300 nan 0.000 0.520 111 N N 0.280 119.045 118.700 0.109 0.000 2.678 111 N HA -0.200 4.539 4.740 -0.002 0.000 0.250 111 N C -0.322 175.230 175.510 0.069 0.000 1.136 111 N CA 0.634 53.709 53.050 0.041 0.000 0.757 111 N CB -1.360 37.125 38.487 -0.003 0.000 1.135 111 N HN 0.138 nan 8.380 nan 0.000 0.565 112 I N 2.355 122.996 120.570 0.118 0.000 2.372 112 I HA 0.107 4.275 4.170 -0.002 0.000 0.298 112 I C -1.570 174.579 176.117 0.053 0.000 1.137 112 I CA -2.158 59.196 61.300 0.089 0.000 1.314 112 I CB -0.620 37.442 38.000 0.104 0.000 1.444 112 I HN -0.116 nan 8.210 nan 0.000 0.541 113 P HA 0.159 nan 4.420 nan 0.000 0.267 113 P C -0.076 177.235 177.300 0.018 0.000 1.209 113 P CA 0.150 63.260 63.100 0.017 0.000 0.763 113 P CB 0.905 32.610 31.700 0.008 0.000 0.816 114 I N 1.254 121.831 120.570 0.012 0.000 3.474 114 I HA 0.677 4.845 4.170 -0.002 0.000 0.294 114 I C -0.304 175.818 176.117 0.009 0.000 1.185 114 I CA -1.679 59.629 61.300 0.014 0.000 1.003 114 I CB 1.698 39.692 38.000 -0.011 0.000 1.327 114 I HN 0.122 nan 8.210 nan 0.000 0.541 115 I N 1.635 122.214 120.570 0.015 0.000 2.610 115 I HA 0.302 4.471 4.170 -0.002 0.000 0.289 115 I C -0.896 175.230 176.117 0.014 0.000 1.163 115 I CA -0.860 60.448 61.300 0.013 0.000 1.044 115 I CB 2.056 40.067 38.000 0.017 0.000 1.251 115 I HN 0.270 nan 8.210 nan 0.000 0.424 116 V N 6.311 126.228 119.914 0.005 0.000 2.498 116 V HA 0.282 4.401 4.120 -0.002 0.000 0.279 116 V C 0.057 176.157 176.094 0.011 0.000 1.048 116 V CA -0.436 61.867 62.300 0.006 0.000 0.967 116 V CB 1.605 33.426 31.823 -0.002 0.000 0.988 116 V HN 0.452 nan 8.190 nan 0.000 0.473 117 V N 6.660 126.587 119.914 0.021 0.000 2.305 117 V HA 0.347 4.466 4.120 -0.002 0.000 0.275 117 V C -0.184 175.922 176.094 0.021 0.000 1.020 117 V CA -0.423 61.889 62.300 0.021 0.000 0.811 117 V CB 1.149 32.991 31.823 0.032 0.000 1.031 117 V HN 0.681 nan 8.190 nan 0.000 0.439 118 I N 4.225 124.804 120.570 0.015 0.000 2.349 118 I HA 0.109 4.277 4.170 -0.002 0.000 0.302 118 I C 1.286 177.415 176.117 0.021 0.000 1.180 118 I CA 1.014 62.324 61.300 0.018 0.000 1.405 118 I CB 0.491 38.501 38.000 0.017 0.000 1.474 118 I HN 0.635 nan 8.210 nan 0.000 0.632 119 T N 3.858 118.426 114.554 0.023 0.000 2.652 119 T HA 0.042 4.391 4.350 -0.002 0.000 0.319 119 T C 1.142 175.856 174.700 0.025 0.000 1.029 119 T CA -0.249 61.866 62.100 0.025 0.000 0.990 119 T CB 0.271 69.155 68.868 0.027 0.000 1.098 119 T HN 0.724 nan 8.240 nan 0.000 0.520 120 K N 0.321 120.737 120.400 0.026 0.000 2.884 120 K HA -0.195 4.124 4.320 -0.002 0.000 0.247 120 K C 1.040 177.657 176.600 0.027 0.000 0.951 120 K CA 0.835 57.136 56.287 0.025 0.000 0.706 120 K CB -1.369 31.143 32.500 0.018 0.000 1.240 120 K HN 0.531 nan 8.250 nan 0.000 0.484 121 S N 0.211 115.931 115.700 0.033 0.000 2.653 121 S HA -0.096 4.372 4.470 -0.002 0.000 0.233 121 S C 1.174 175.799 174.600 0.042 0.000 0.970 121 S CA 0.984 59.206 58.200 0.038 0.000 0.947 121 S CB -0.037 63.191 63.200 0.047 0.000 0.771 121 S HN 0.561 nan 8.310 nan 0.000 0.538 122 D N 2.210 122.632 120.400 0.038 0.000 2.165 122 D HA -0.123 4.516 4.640 -0.002 0.000 0.213 122 D C 1.304 177.620 176.300 0.026 0.000 0.983 122 D CA 0.777 54.798 54.000 0.036 0.000 0.881 122 D CB -1.109 39.712 40.800 0.034 0.000 1.028 122 D HN 0.633 nan 8.370 nan 0.000 0.457 123 N N 1.276 119.988 118.700 0.021 0.000 2.362 123 N HA 0.142 4.881 4.740 -0.002 0.000 0.211 123 N C -0.458 175.060 175.510 0.014 0.000 1.170 123 N CA -0.244 52.815 53.050 0.016 0.000 0.828 123 N CB 0.337 38.832 38.487 0.013 0.000 1.034 123 N HN 0.198 nan 8.380 nan 0.000 0.475 124 A N -0.200 122.630 122.820 0.016 0.000 2.331 124 A HA 0.713 5.032 4.320 -0.002 0.000 0.320 124 A C 0.558 178.151 177.584 0.015 0.000 1.138 124 A CA -0.569 51.477 52.037 0.014 0.000 0.790 124 A CB 0.909 19.918 19.000 0.014 0.000 1.206 124 A HN 0.216 nan 8.150 nan 0.000 0.470 125 G N 1.080 109.887 108.800 0.012 0.000 2.414 125 G HA2 0.336 4.295 3.960 -0.002 0.000 0.236 125 G HA3 0.336 4.295 3.960 -0.002 0.000 0.236 125 G C 0.854 175.763 174.900 0.014 0.000 1.293 125 G CA 0.548 45.655 45.100 0.012 0.000 0.869 125 G HN 0.791 nan 8.290 nan 0.000 0.556 126 T N 1.777 116.340 114.554 0.015 0.000 2.792 126 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 126 T C 2.109 176.818 174.700 0.015 0.000 1.059 126 T CA 1.698 63.809 62.100 0.018 0.000 1.136 126 T CB -0.101 68.778 68.868 0.017 0.000 0.846 126 T HN 0.642 nan 8.240 nan 0.000 0.489 127 E N 1.698 121.905 120.200 0.011 0.000 2.012 127 E HA -0.204 4.145 4.350 -0.002 0.000 0.211 127 E C 2.185 178.791 176.600 0.009 0.000 1.029 127 E CA 1.614 58.019 56.400 0.009 0.000 0.867 127 E CB -0.538 29.166 29.700 0.007 0.000 0.790 127 E HN 0.655 nan 8.360 nan 0.000 0.482 128 E N 0.615 120.820 120.200 0.009 0.000 2.160 128 E HA -0.150 4.198 4.350 -0.002 0.000 0.195 128 E C 2.327 178.933 176.600 0.010 0.000 0.991 128 E CA 0.719 57.123 56.400 0.008 0.000 0.810 128 E CB -0.269 29.435 29.700 0.007 0.000 0.742 128 E HN 0.268 nan 8.360 nan 0.000 0.466 129 I N 1.143 121.721 120.570 0.014 0.000 2.118 129 I HA -0.347 3.822 4.170 -0.002 0.000 0.241 129 I C 2.476 178.602 176.117 0.016 0.000 1.070 129 I CA 1.309 62.620 61.300 0.018 0.000 1.327 129 I CB -0.326 37.688 38.000 0.024 0.000 1.034 129 I HN 0.052 nan 8.210 nan 0.000 0.405 130 K N 1.547 121.956 120.400 0.015 0.000 1.965 130 K HA -0.233 4.086 4.320 -0.002 0.000 0.218 130 K C 2.157 178.762 176.600 0.009 0.000 1.048 130 K CA 1.824 58.119 56.287 0.013 0.000 0.960 130 K CB -0.640 31.867 32.500 0.012 0.000 0.732 130 K HN 0.071 nan 8.250 nan 0.000 0.444 131 R N -0.209 120.295 120.500 0.007 0.000 2.271 131 R HA -0.307 4.032 4.340 -0.002 0.000 0.235 131 R C 1.857 178.159 176.300 0.003 0.000 1.112 131 R CA 3.379 59.481 56.100 0.004 0.000 0.886 131 R CB -1.543 28.759 30.300 0.004 0.000 0.934 131 R HN 0.516 nan 8.270 nan 0.000 0.420 132 T N 0.514 115.070 114.554 0.004 0.000 2.594 132 T HA -0.302 4.047 4.350 -0.002 0.000 0.266 132 T C 1.713 176.414 174.700 0.002 0.000 1.070 132 T CA 2.089 64.191 62.100 0.003 0.000 1.166 132 T CB -0.596 68.275 68.868 0.005 0.000 0.862 132 T HN 0.568 nan 8.240 nan 0.000 0.436 133 E N 0.446 120.649 120.200 0.005 0.000 2.070 133 E HA -0.192 4.156 4.350 -0.002 0.000 0.197 133 E C 2.312 178.912 176.600 0.001 0.000 1.004 133 E CA 1.193 57.595 56.400 0.004 0.000 0.805 133 E CB -0.183 29.521 29.700 0.008 0.000 0.744 133 E HN 0.414 nan 8.360 nan 0.000 0.451 134 M N 0.402 120.004 119.600 0.002 0.000 2.352 134 M HA -0.277 4.201 4.480 -0.002 0.000 0.260 134 M C 2.512 178.811 176.300 -0.003 0.000 1.068 134 M CA 1.786 57.086 55.300 0.000 0.000 1.082 134 M CB -0.873 31.727 32.600 0.001 0.000 1.262 134 M HN 0.266 nan 8.290 nan 0.000 0.444 135 I N -0.022 120.546 120.570 -0.004 0.000 2.145 135 I HA -0.394 3.775 4.170 -0.002 0.000 0.244 135 I C 2.624 178.735 176.117 -0.010 0.000 1.075 135 I CA 1.345 62.641 61.300 -0.007 0.000 1.332 135 I CB -0.552 37.443 38.000 -0.008 0.000 1.033 135 I HN 0.382 nan 8.210 nan 0.000 0.410 136 M N 0.326 119.921 119.600 -0.009 0.000 2.086 136 M HA -0.200 4.279 4.480 -0.002 0.000 0.261 136 M C 2.277 178.570 176.300 -0.011 0.000 1.067 136 M CA 1.732 57.025 55.300 -0.013 0.000 1.116 136 M CB -1.183 31.411 32.600 -0.010 0.000 1.348 136 M HN 0.117 nan 8.290 nan 0.000 0.407 137 K N 1.389 121.785 120.400 -0.006 0.000 1.980 137 K HA -0.163 4.155 4.320 -0.002 0.000 0.223 137 K C 2.054 178.651 176.600 -0.005 0.000 1.052 137 K CA 2.874 59.158 56.287 -0.004 0.000 0.974 137 K CB -0.821 31.678 32.500 -0.001 0.000 0.734 137 K HN 0.406 nan 8.250 nan 0.000 0.447 138 S N 0.718 116.415 115.700 -0.005 0.000 2.380 138 S HA -0.267 4.202 4.470 -0.002 0.000 0.229 138 S C 2.167 176.762 174.600 -0.008 0.000 1.050 138 S CA 1.987 60.183 58.200 -0.006 0.000 1.100 138 S CB -1.193 62.003 63.200 -0.006 0.000 0.984 138 S HN 0.406 nan 8.310 nan 0.000 0.434 139 I N 2.018 122.580 120.570 -0.012 0.000 2.185 139 I HA -0.232 3.937 4.170 -0.002 0.000 0.246 139 I C 2.569 178.676 176.117 -0.015 0.000 1.088 139 I CA 1.542 62.831 61.300 -0.017 0.000 1.347 139 I CB -0.639 37.346 38.000 -0.026 0.000 1.041 139 I HN 0.289 nan 8.210 nan 0.000 0.415 140 L N -0.117 121.098 121.223 -0.013 0.000 2.081 140 L HA -0.296 4.043 4.340 -0.002 0.000 0.212 140 L C 2.705 179.575 176.870 -0.000 0.000 1.080 140 L CA 1.459 56.293 54.840 -0.009 0.000 0.754 140 L CB -0.579 41.476 42.059 -0.007 0.000 0.893 140 L HN 0.303 nan 8.230 nan 0.000 0.433 141 Q N -0.123 119.678 119.800 0.000 0.000 2.014 141 Q HA -0.202 4.137 4.340 -0.002 0.000 0.207 141 Q C 2.346 178.350 176.000 0.008 0.000 0.993 141 Q CA 2.103 57.908 55.803 0.004 0.000 0.850 141 Q CB -0.623 28.116 28.738 0.001 0.000 0.916 141 Q HN 0.351 nan 8.270 nan 0.000 0.417 142 S N 0.503 116.205 115.700 0.002 0.000 2.441 142 S HA -0.268 4.201 4.470 -0.002 0.000 0.249 142 S C 1.232 175.842 174.600 0.016 0.000 1.097 142 S CA 1.476 59.678 58.200 0.003 0.000 1.080 142 S CB -1.439 61.761 63.200 0.000 0.000 0.914 142 S HN 0.779 nan 8.310 nan 0.000 0.464 143 T N -0.903 113.667 114.554 0.026 0.000 2.560 143 T HA -0.024 4.324 4.350 -0.002 0.000 0.354 143 T C 0.866 175.635 174.700 0.114 0.000 1.051 143 T CA 0.762 62.898 62.100 0.061 0.000 1.032 143 T CB 0.156 69.053 68.868 0.048 0.000 1.057 143 T HN 0.532 nan 8.240 nan 0.000 0.529 144 H N -0.108 118.973 119.070 0.018 0.000 2.426 144 H HA 0.169 4.724 4.556 -0.002 0.000 0.286 144 H C 1.947 177.270 175.328 -0.008 0.000 0.990 144 H CA 0.307 56.355 56.048 -0.000 0.000 1.237 144 H CB 0.365 30.129 29.762 0.005 0.000 1.466 144 H HN 0.729 nan 8.280 nan 0.000 0.525 145 N N 0.700 119.399 118.700 -0.001 0.000 2.445 145 N HA -0.022 4.716 4.740 -0.002 0.000 0.204 145 N C 1.373 176.869 175.510 -0.024 0.000 1.098 145 N CA 0.072 53.068 53.050 -0.091 0.000 0.859 145 N CB 0.003 38.384 38.487 -0.177 0.000 1.249 145 N HN 0.273 nan 8.380 nan 0.000 0.462 146 L N 1.213 122.438 121.223 0.004 0.000 2.721 146 L HA 0.065 4.404 4.340 -0.002 0.000 0.241 146 L C 1.813 178.686 176.870 0.005 0.000 1.168 146 L CA 0.309 55.151 54.840 0.005 0.000 0.866 146 L CB -0.321 41.743 42.059 0.009 0.000 0.996 146 L HN 0.011 nan 8.230 nan 0.000 0.451 147 K N 1.179 121.585 120.400 0.011 0.000 2.107 147 K HA -0.178 4.141 4.320 -0.002 0.000 0.211 147 K C 0.417 177.020 176.600 0.005 0.000 1.049 147 K CA 1.433 57.728 56.287 0.013 0.000 0.927 147 K CB -0.348 32.163 32.500 0.019 0.000 0.714 147 K HN 0.465 nan 8.250 nan 0.000 0.452 148 N N 0.334 119.034 118.700 0.001 0.000 2.660 148 N HA 0.115 4.854 4.740 -0.002 0.000 0.316 148 N C -0.863 174.647 175.510 -0.001 0.000 1.774 148 N CA -0.107 52.943 53.050 0.000 0.000 0.946 148 N CB 1.262 39.750 38.487 0.000 0.000 1.322 148 N HN -0.100 nan 8.380 nan 0.000 0.492 149 S N -0.506 115.193 115.700 -0.002 0.000 2.632 149 S HA 0.380 4.849 4.470 -0.002 0.000 0.267 149 S C 0.403 175.002 174.600 -0.001 0.000 1.193 149 S CA -0.457 57.742 58.200 -0.002 0.000 1.003 149 S CB 0.518 63.715 63.200 -0.004 0.000 1.073 149 S HN 0.203 nan 8.310 nan 0.000 0.553 150 S N 1.124 116.823 115.700 -0.001 0.000 2.422 150 S HA 0.449 4.918 4.470 -0.002 0.000 0.298 150 S C -0.444 174.155 174.600 -0.002 0.000 1.118 150 S CA -0.418 57.782 58.200 -0.001 0.000 1.083 150 S CB -0.101 63.098 63.200 -0.001 0.000 0.971 150 S HN 0.408 nan 8.310 nan 0.000 0.478 151 I N 4.695 125.264 120.570 -0.002 0.000 2.347 151 I HA 0.373 4.542 4.170 -0.002 0.000 0.283 151 I C -0.543 175.572 176.117 -0.003 0.000 1.058 151 I CA -0.191 61.109 61.300 -0.001 0.000 1.202 151 I CB 0.377 38.377 38.000 0.001 0.000 1.386 151 I HN 0.418 nan 8.210 nan 0.000 0.475 152 I N 8.201 128.766 120.570 -0.009 0.000 2.336 152 I HA 0.298 4.467 4.170 -0.002 0.000 0.292 152 I C -1.951 174.158 176.117 -0.014 0.000 0.991 152 I CA -1.750 59.537 61.300 -0.022 0.000 1.227 152 I CB 1.811 39.785 38.000 -0.043 0.000 1.366 152 I HN 0.314 nan 8.210 nan 0.000 0.466 153 P HA 0.250 nan 4.420 nan 0.000 0.214 153 P C -0.165 177.143 177.300 0.013 0.000 1.849 153 P CA 0.031 63.140 63.100 0.015 0.000 1.022 153 P CB 0.439 32.163 31.700 0.040 0.000 1.912 154 I N 0.254 120.818 120.570 -0.009 0.000 3.156 154 I HA 0.345 4.513 4.170 -0.002 0.000 0.306 154 I C 0.272 176.407 176.117 0.030 0.000 1.048 154 I CA -0.143 61.148 61.300 -0.014 0.000 1.207 154 I CB 1.456 39.437 38.000 -0.032 0.000 1.456 154 I HN 0.150 nan 8.210 nan 0.000 0.616 155 S N 1.897 117.623 115.700 0.044 0.000 2.685 155 S HA 0.742 5.211 4.470 -0.002 0.000 0.282 155 S C 0.140 174.769 174.600 0.047 0.000 1.159 155 S CA 0.016 58.248 58.200 0.054 0.000 0.833 155 S CB 1.558 64.805 63.200 0.078 0.000 1.151 155 S HN 0.749 nan 8.310 nan 0.000 0.485 156 A N 2.115 124.961 122.820 0.043 0.000 1.941 156 A HA 0.306 4.625 4.320 -0.002 0.000 0.214 156 A C 1.707 179.315 177.584 0.041 0.000 1.368 156 A CA 0.247 52.307 52.037 0.038 0.000 0.651 156 A CB -0.648 18.371 19.000 0.032 0.000 1.064 156 A HN 0.695 nan 8.150 nan 0.000 0.492 157 K N 0.422 120.845 120.400 0.038 0.000 2.152 157 K HA -0.091 4.228 4.320 -0.002 0.000 0.206 157 K C 1.850 178.477 176.600 0.045 0.000 1.048 157 K CA 1.837 58.145 56.287 0.035 0.000 0.933 157 K CB -0.847 31.671 32.500 0.030 0.000 0.721 157 K HN 0.555 nan 8.250 nan 0.000 0.447 158 T N -1.101 113.489 114.554 0.060 0.000 2.925 158 T HA 0.135 4.484 4.350 -0.002 0.000 0.232 158 T C 1.367 176.125 174.700 0.096 0.000 1.055 158 T CA 1.536 63.688 62.100 0.086 0.000 1.419 158 T CB -0.396 68.545 68.868 0.122 0.000 1.094 158 T HN 0.412 nan 8.240 nan 0.000 0.423 159 G N 0.987 109.848 108.800 0.103 0.000 2.179 159 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.220 159 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.220 159 G C 0.094 175.056 174.900 0.102 0.000 0.990 159 G CA -0.106 45.041 45.100 0.079 0.000 0.646 159 G HN 0.524 nan 8.290 nan 0.000 0.517 160 F N 1.772 121.733 119.950 0.018 0.000 2.529 160 F HA 0.464 4.992 4.527 0.002 0.000 0.365 160 F C 1.421 177.233 175.800 0.021 0.000 1.102 160 F CA 1.232 59.243 58.000 0.017 0.000 1.271 160 F CB 0.992 40.001 39.000 0.015 0.000 1.120 160 F HN 1.109 nan 8.300 nan 0.000 0.579 161 G N 3.408 111.635 108.800 -0.955 0.000 2.278 161 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.210 161 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.210 161 G C 0.869 175.579 174.900 -0.317 0.000 1.000 161 G CA -0.039 44.590 45.100 -0.785 0.000 0.635 161 G HN 0.781 nan 8.290 nan 0.000 0.495 162 V N 2.143 121.953 119.914 -0.173 0.000 2.439 162 V HA -0.214 3.904 4.120 -0.002 0.000 0.253 162 V C 2.605 178.664 176.094 -0.059 0.000 1.074 162 V CA 2.841 65.101 62.300 -0.068 0.000 1.076 162 V CB -0.506 31.308 31.823 -0.015 0.000 0.664 162 V HN 0.632 nan 8.190 nan 0.000 0.461 163 D N 0.438 120.789 120.400 -0.082 0.000 2.036 163 D HA -0.149 4.490 4.640 -0.002 0.000 0.236 163 D C 1.904 178.171 176.300 -0.055 0.000 0.976 163 D CA 1.251 55.226 54.000 -0.043 0.000 0.918 163 D CB -0.734 40.057 40.800 -0.014 0.000 1.094 163 D HN 0.465 nan 8.370 nan 0.000 0.459 164 E N 0.966 121.116 120.200 -0.084 0.000 2.233 164 E HA -0.220 4.128 4.350 -0.002 0.000 0.210 164 E C 2.128 178.696 176.600 -0.054 0.000 1.046 164 E CA 0.703 57.064 56.400 -0.065 0.000 0.844 164 E CB -0.610 29.031 29.700 -0.098 0.000 0.741 164 E HN 0.326 nan 8.360 nan 0.000 0.465 165 L N 0.791 121.967 121.223 -0.079 0.000 1.937 165 L HA -0.245 4.093 4.340 -0.002 0.000 0.213 165 L C 2.469 179.337 176.870 -0.003 0.000 1.077 165 L CA 2.060 56.875 54.840 -0.043 0.000 0.758 165 L CB -0.316 41.712 42.059 -0.052 0.000 0.888 165 L HN 0.090 nan 8.230 nan 0.000 0.433 166 K N -0.176 120.228 120.400 0.006 0.000 2.107 166 K HA -0.266 4.053 4.320 -0.002 0.000 0.211 166 K C 1.702 178.330 176.600 0.046 0.000 1.049 166 K CA 2.281 58.591 56.287 0.038 0.000 0.927 166 K CB -0.251 32.267 32.500 0.030 0.000 0.714 166 K HN 0.493 nan 8.250 nan 0.000 0.452 167 N N 0.825 119.541 118.700 0.027 0.000 2.331 167 N HA -0.128 4.611 4.740 -0.002 0.000 0.180 167 N C 1.639 177.170 175.510 0.035 0.000 1.019 167 N CA 0.608 53.679 53.050 0.036 0.000 0.881 167 N CB -0.161 38.339 38.487 0.022 0.000 0.972 167 N HN 0.228 nan 8.380 nan 0.000 0.435 168 L N 1.444 122.679 121.223 0.020 0.000 2.109 168 L HA 0.080 4.419 4.340 -0.002 0.000 0.207 168 L C 1.880 178.765 176.870 0.025 0.000 1.086 168 L CA 0.854 55.704 54.840 0.017 0.000 0.760 168 L CB -0.574 41.486 42.059 0.002 0.000 0.910 168 L HN 0.038 nan 8.230 nan 0.000 0.437 169 I N -0.333 120.256 120.570 0.032 0.000 2.226 169 I HA -0.330 3.839 4.170 -0.002 0.000 0.245 169 I C 2.430 178.564 176.117 0.028 0.000 1.100 169 I CA 0.928 62.245 61.300 0.028 0.000 1.374 169 I CB -0.181 37.850 38.000 0.051 0.000 1.057 169 I HN 0.164 nan 8.210 nan 0.000 0.413 170 I N 0.569 121.191 120.570 0.088 0.000 2.133 170 I HA -0.210 3.959 4.170 -0.002 0.000 0.238 170 I C 2.656 178.847 176.117 0.123 0.000 1.074 170 I CA 1.700 63.105 61.300 0.176 0.000 1.342 170 I CB -1.900 36.224 38.000 0.208 0.000 1.053 170 I HN 0.202 nan 8.210 nan 0.000 0.404 171 T N 0.914 115.517 114.554 0.083 0.000 2.714 171 T HA -0.217 4.132 4.350 -0.002 0.000 0.268 171 T C 1.897 176.624 174.700 0.046 0.000 1.036 171 T CA 2.299 64.435 62.100 0.060 0.000 1.148 171 T CB -0.462 68.430 68.868 0.040 0.000 0.856 171 T HN 0.362 nan 8.240 nan 0.000 0.462 172 T N 1.666 116.239 114.554 0.031 0.000 2.777 172 T HA 0.115 4.464 4.350 -0.002 0.000 0.266 172 T C 1.957 176.657 174.700 -0.000 0.000 1.040 172 T CA 0.753 62.860 62.100 0.011 0.000 1.141 172 T CB -0.312 68.555 68.868 -0.001 0.000 0.868 172 T HN 0.261 nan 8.240 nan 0.000 0.444 173 L N 1.084 122.294 121.223 -0.023 0.000 2.156 173 L HA -0.052 4.286 4.340 -0.002 0.000 0.208 173 L C 2.484 179.392 176.870 0.062 0.000 1.095 173 L CA 0.768 55.558 54.840 -0.083 0.000 0.770 173 L CB -0.429 41.385 42.059 -0.407 0.000 0.914 173 L HN 0.224 nan 8.230 nan 0.000 0.439 174 N N -0.049 118.729 118.700 0.131 0.000 2.092 174 N HA -0.118 4.621 4.740 -0.002 0.000 0.189 174 N C 1.543 177.100 175.510 0.078 0.000 1.040 174 N CA 1.136 54.270 53.050 0.140 0.000 0.845 174 N CB -0.559 38.003 38.487 0.124 0.000 1.017 174 N HN 0.296 nan 8.380 nan 0.000 0.426 175 N N 1.668 120.401 118.700 0.054 0.000 2.043 175 N HA -0.096 4.642 4.740 -0.002 0.000 0.193 175 N C 0.558 176.084 175.510 0.028 0.000 1.037 175 N CA 0.691 53.761 53.050 0.035 0.000 0.851 175 N CB -0.556 37.946 38.487 0.025 0.000 1.027 175 N HN 0.186 nan 8.380 nan 0.000 0.422 176 A N 2.295 125.128 122.820 0.023 0.000 2.541 176 A HA 0.074 4.393 4.320 -0.002 0.000 0.293 176 A C -0.075 177.523 177.584 0.024 0.000 1.307 176 A CA -0.129 51.917 52.037 0.015 0.000 0.978 176 A CB -0.639 18.365 19.000 0.005 0.000 1.111 176 A HN 0.242 nan 8.150 nan 0.000 0.535 177 E N 1.490 121.705 120.200 0.025 0.000 2.502 177 E HA 0.066 4.415 4.350 -0.002 0.000 0.261 177 E C -0.343 176.277 176.600 0.032 0.000 0.974 177 E CA 0.457 56.876 56.400 0.031 0.000 0.936 177 E CB 0.502 30.216 29.700 0.023 0.000 0.926 177 E HN 0.457 nan 8.360 nan 0.000 0.459 178 I N 4.975 125.571 120.570 0.043 0.000 2.437 178 I HA 0.288 4.456 4.170 -0.002 0.000 0.279 178 I C -0.724 175.417 176.117 0.040 0.000 1.028 178 I CA -0.491 60.835 61.300 0.044 0.000 1.142 178 I CB 0.237 38.273 38.000 0.060 0.000 1.266 178 I HN 0.373 nan 8.210 nan 0.000 0.461 179 I N 6.992 127.581 120.570 0.031 0.000 2.545 179 I HA 0.526 4.695 4.170 -0.002 0.000 0.292 179 I C 0.010 176.140 176.117 0.020 0.000 1.040 179 I CA -0.467 60.847 61.300 0.024 0.000 1.068 179 I CB 1.899 39.910 38.000 0.019 0.000 1.251 179 I HN 0.481 nan 8.210 nan 0.000 0.424 180 R N 3.149 123.658 120.500 0.015 0.000 2.651 180 R HA 0.483 4.822 4.340 -0.002 0.000 0.278 180 R C -1.124 175.176 176.300 -0.001 0.000 1.010 180 R CA -0.796 55.310 56.100 0.009 0.000 0.896 180 R CB 1.356 31.663 30.300 0.011 0.000 1.211 180 R HN 0.634 nan 8.270 nan 0.000 0.456 181 N N 1.047 119.741 118.700 -0.010 0.000 2.431 181 N HA 0.030 4.769 4.740 -0.002 0.000 0.265 181 N C -0.458 175.037 175.510 -0.026 0.000 1.184 181 N CA -0.009 53.026 53.050 -0.025 0.000 0.943 181 N CB 0.812 39.271 38.487 -0.046 0.000 1.080 181 N HN 0.572 nan 8.380 nan 0.000 0.477 182 T N 2.284 116.827 114.554 -0.018 0.000 3.054 182 T HA 0.018 4.366 4.350 -0.002 0.000 0.255 182 T C 0.747 175.439 174.700 -0.013 0.000 1.035 182 T CA 0.005 62.101 62.100 -0.006 0.000 0.941 182 T CB 0.074 68.942 68.868 0.000 0.000 1.026 182 T HN 0.617 nan 8.240 nan 0.000 0.533 183 E N 2.297 122.477 120.200 -0.035 0.000 2.496 183 E HA 0.163 4.512 4.350 -0.002 0.000 0.202 183 E C -0.076 176.470 176.600 -0.089 0.000 1.021 183 E CA -0.340 56.036 56.400 -0.040 0.000 1.015 183 E CB 0.290 29.971 29.700 -0.031 0.000 1.102 183 E HN 0.415 nan 8.360 nan 0.000 0.452 184 S N -0.565 115.055 115.700 -0.133 0.000 2.566 184 S HA 0.377 4.846 4.470 -0.002 0.000 0.298 184 S C -0.203 174.263 174.600 -0.224 0.000 1.083 184 S CA -1.010 56.992 58.200 -0.330 0.000 0.978 184 S CB 0.394 63.321 63.200 -0.454 0.000 1.073 184 S HN 0.223 nan 8.310 nan 0.000 0.491 185 Y N -0.036 120.305 120.300 0.069 0.000 2.702 185 Y HA 0.376 4.925 4.550 -0.002 0.000 0.336 185 Y C 0.269 176.258 175.900 0.149 0.000 1.235 185 Y CA -1.742 56.417 58.100 0.098 0.000 1.492 185 Y CB -0.340 38.162 38.460 0.070 0.000 1.308 185 Y HN 0.580 nan 8.280 nan 0.000 0.589 186 F N 3.504 123.557 119.950 0.172 0.000 2.548 186 F HA 0.009 4.535 4.527 -0.002 0.000 0.403 186 F C 0.323 176.211 175.800 0.147 0.000 1.004 186 F CA -0.162 57.903 58.000 0.108 0.000 1.177 186 F CB 0.203 39.246 39.000 0.072 0.000 0.974 186 F HN 0.543 nan 8.300 nan 0.000 0.541 187 K N 7.207 127.452 120.400 -0.257 0.000 3.205 187 K HA 0.182 4.501 4.320 -0.002 0.000 0.202 187 K C -0.197 176.161 176.600 -0.404 0.000 1.160 187 K CA -0.244 55.925 56.287 -0.196 0.000 0.995 187 K CB 0.532 33.005 32.500 -0.046 0.000 1.041 187 K HN 0.584 nan 8.250 nan 0.000 0.507 188 M N 3.693 122.848 119.600 -0.742 0.000 2.063 188 M HA 0.290 4.769 4.480 -0.002 0.000 0.348 188 M C -2.503 173.656 176.300 -0.235 0.000 1.180 188 M CA -1.845 53.117 55.300 -0.564 0.000 1.059 188 M CB 0.819 32.930 32.600 -0.814 0.000 1.544 188 M HN 0.008 nan 8.290 nan 0.000 0.447 189 P HA 0.192 nan 4.420 nan 0.000 0.272 189 P C -1.398 175.879 177.300 -0.038 0.000 1.240 189 P CA -0.457 62.604 63.100 -0.064 0.000 0.791 189 P CB 0.816 32.488 31.700 -0.046 0.000 0.978 190 L N 2.046 123.255 121.223 -0.023 0.000 2.298 190 L HA 0.300 4.639 4.340 -0.002 0.000 0.284 190 L C 0.897 177.752 176.870 -0.025 0.000 1.013 190 L CA 0.481 55.316 54.840 -0.009 0.000 0.824 190 L CB 0.729 42.785 42.059 -0.005 0.000 1.221 190 L HN 0.225 nan 8.230 nan 0.000 0.418 191 D N -0.282 120.100 120.400 -0.030 0.000 2.652 191 D HA 0.075 4.713 4.640 -0.002 0.000 0.261 191 D C 0.162 176.352 176.300 -0.183 0.000 1.024 191 D CA 0.867 54.785 54.000 -0.136 0.000 0.958 191 D CB 0.328 41.013 40.800 -0.191 0.000 1.113 191 D HN 0.378 nan 8.370 nan 0.000 0.471 192 H N 0.428 119.575 119.070 0.128 0.000 2.690 192 H HA 0.642 5.196 4.556 -0.002 0.000 0.289 192 H C -0.675 174.805 175.328 0.253 0.000 1.089 192 H CA -0.549 55.632 56.048 0.221 0.000 1.299 192 H CB 0.759 30.708 29.762 0.311 0.000 1.405 192 H HN 0.014 nan 8.280 nan 0.000 0.463 193 A N 5.271 128.258 122.820 0.279 0.000 2.260 193 A HA 0.610 4.929 4.320 -0.002 0.000 0.314 193 A C -0.728 177.007 177.584 0.252 0.000 1.257 193 A CA -0.620 51.488 52.037 0.119 0.000 0.871 193 A CB -0.137 18.891 19.000 0.046 0.000 1.166 193 A HN 0.594 nan 8.150 nan 0.000 0.522 194 F N 1.409 121.391 119.950 0.053 0.000 2.619 194 F HA 0.833 5.359 4.527 -0.002 0.000 0.308 194 F C -3.123 172.694 175.800 0.028 0.000 1.097 194 F CA -2.540 55.483 58.000 0.038 0.000 0.953 194 F CB 2.068 41.089 39.000 0.036 0.000 1.287 194 F HN 0.297 nan 8.300 nan 0.000 0.446 195 P HA 0.564 nan 4.420 nan 0.000 0.296 195 P C -1.416 175.955 177.300 0.119 0.000 1.301 195 P CA -0.310 62.834 63.100 0.074 0.000 0.862 195 P CB 2.978 34.711 31.700 0.054 0.000 1.046 196 I N 2.873 123.488 120.570 0.074 0.000 2.569 196 I HA 0.285 4.454 4.170 -0.002 0.000 0.296 196 I C 1.419 177.562 176.117 0.043 0.000 1.028 196 I CA -0.904 60.444 61.300 0.081 0.000 1.082 196 I CB 2.294 40.350 38.000 0.094 0.000 1.264 196 I HN 0.176 nan 8.210 nan 0.000 0.429 197 K N 3.841 124.264 120.400 0.039 0.000 2.211 197 K HA 0.059 4.378 4.320 -0.002 0.000 0.203 197 K C 1.530 178.141 176.600 0.019 0.000 1.050 197 K CA 1.807 58.109 56.287 0.025 0.000 0.945 197 K CB -0.462 32.051 32.500 0.023 0.000 0.732 197 K HN 0.784 nan 8.250 nan 0.000 0.451 198 G N -0.606 108.206 108.800 0.021 0.000 2.395 198 G HA2 0.104 4.063 3.960 -0.002 0.000 0.214 198 G HA3 0.104 4.063 3.960 -0.002 0.000 0.214 198 G C 0.073 174.979 174.900 0.010 0.000 1.177 198 G CA 0.479 45.588 45.100 0.015 0.000 0.794 198 G HN 0.441 nan 8.290 nan 0.000 0.532 199 A N 0.062 122.887 122.820 0.009 0.000 2.304 199 A HA 0.656 4.974 4.320 -0.002 0.000 0.323 199 A C 0.598 178.175 177.584 -0.010 0.000 1.195 199 A CA 0.052 52.088 52.037 -0.002 0.000 0.826 199 A CB 1.180 20.177 19.000 -0.005 0.000 1.184 199 A HN 0.666 nan 8.150 nan 0.000 0.496 200 G N 1.867 110.658 108.800 -0.015 0.000 2.428 200 G HA2 0.467 4.426 3.960 -0.002 0.000 0.290 200 G HA3 0.467 4.426 3.960 -0.002 0.000 0.290 200 G C 0.480 175.357 174.900 -0.038 0.000 0.996 200 G CA 1.239 46.328 45.100 -0.020 0.000 1.406 200 G HN 1.637 nan 8.290 nan 0.000 0.445 201 T N -0.443 114.083 114.554 -0.046 0.000 0.541 201 T HA -0.189 4.159 4.350 -0.002 0.000 0.774 201 T C -0.240 174.360 174.700 -0.167 0.000 0.992 201 T CA 0.581 62.625 62.100 -0.094 0.000 4.077 201 T CB -0.667 68.147 68.868 -0.089 0.000 2.303 201 T HN 1.345 nan 8.240 nan 0.000 0.398 202 V N 1.285 120.995 119.914 -0.341 0.000 2.852 202 V HA 0.709 4.828 4.120 -0.002 0.000 0.300 202 V C 0.051 175.732 176.094 -0.688 0.000 1.205 202 V CA -0.326 61.655 62.300 -0.533 0.000 0.940 202 V CB 1.626 32.960 31.823 -0.814 0.000 1.047 202 V HN 1.316 nan 8.190 nan 0.000 0.429 203 V N 0.772 120.455 119.914 -0.385 0.000 3.074 203 V HA 1.034 5.153 4.120 -0.002 0.000 0.314 203 V C -0.400 175.659 176.094 -0.058 0.000 1.117 203 V CA -0.545 61.627 62.300 -0.213 0.000 1.014 203 V CB 2.404 34.181 31.823 -0.077 0.000 1.057 203 V HN 0.891 nan 8.190 nan 0.000 0.438 204 T N 0.564 115.159 114.554 0.068 0.000 2.956 204 T HA 0.877 5.226 4.350 -0.002 0.000 0.312 204 T C -0.233 174.540 174.700 0.122 0.000 1.151 204 T CA -0.045 62.150 62.100 0.158 0.000 1.024 204 T CB 1.408 70.484 68.868 0.346 0.000 1.140 204 T HN 1.839 nan 8.240 nan 0.000 0.473 205 G N 1.057 109.914 108.800 0.095 0.000 2.378 205 G HA2 0.423 4.381 3.960 -0.002 0.000 0.302 205 G HA3 0.423 4.381 3.960 -0.002 0.000 0.302 205 G C -0.928 173.990 174.900 0.030 0.000 1.669 205 G CA -0.843 44.288 45.100 0.052 0.000 0.920 205 G HN 0.673 nan 8.290 nan 0.000 0.697 206 T N 2.521 117.086 114.554 0.018 0.000 2.779 206 T HA 0.365 4.713 4.350 -0.002 0.000 0.296 206 T C 1.284 175.957 174.700 -0.044 0.000 0.938 206 T CA 0.039 62.145 62.100 0.011 0.000 1.119 206 T CB 0.365 69.247 68.868 0.023 0.000 0.891 206 T HN 0.436 nan 8.240 nan 0.000 0.526 207 I N 3.737 124.269 120.570 -0.063 0.000 2.752 207 I HA -0.065 4.104 4.170 -0.002 0.000 0.289 207 I C 1.710 177.756 176.117 -0.119 0.000 1.197 207 I CA -0.084 61.106 61.300 -0.182 0.000 1.432 207 I CB 0.259 38.185 38.000 -0.124 0.000 1.359 207 I HN 0.635 nan 8.210 nan 0.000 0.571 208 N N 5.312 123.922 118.700 -0.150 0.000 2.220 208 N HA 0.011 4.749 4.740 -0.002 0.000 0.182 208 N C -0.205 175.271 175.510 -0.056 0.000 1.023 208 N CA 1.409 54.416 53.050 -0.073 0.000 0.856 208 N CB 0.383 38.837 38.487 -0.056 0.000 0.997 208 N HN 0.570 nan 8.380 nan 0.000 0.429 209 K N -2.260 118.088 120.400 -0.086 0.000 2.533 209 K HA 0.538 4.857 4.320 -0.002 0.000 0.284 209 K C -0.512 176.066 176.600 -0.037 0.000 1.025 209 K CA -0.589 55.663 56.287 -0.058 0.000 0.900 209 K CB 1.675 34.134 32.500 -0.069 0.000 1.519 209 K HN 0.174 nan 8.250 nan 0.000 0.432 210 G N 0.506 109.299 108.800 -0.012 0.000 2.804 210 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.230 210 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.230 210 G C -0.349 174.647 174.900 0.160 0.000 1.386 210 G CA -0.026 45.107 45.100 0.056 0.000 0.875 210 G HN 0.774 nan 8.290 nan 0.000 0.557 211 I N -3.777 116.910 120.570 0.194 0.000 3.294 211 I HA 0.941 5.109 4.170 -0.002 0.000 0.311 211 I C -0.309 175.851 176.117 0.072 0.000 1.111 211 I CA -1.489 59.912 61.300 0.170 0.000 0.976 211 I CB 1.988 40.020 38.000 0.052 0.000 1.260 211 I HN 1.213 nan 8.210 nan 0.000 0.474 212 V N 1.385 121.230 119.914 -0.115 0.000 2.891 212 V HA 0.484 4.603 4.120 -0.002 0.000 0.304 212 V C -1.454 174.511 176.094 -0.215 0.000 1.171 212 V CA -0.440 61.629 62.300 -0.385 0.000 0.943 212 V CB 2.346 33.562 31.823 -1.011 0.000 1.037 212 V HN 0.832 nan 8.190 nan 0.000 0.427 213 K N 5.161 125.451 120.400 -0.183 0.000 2.292 213 K HA 0.658 4.976 4.320 -0.002 0.000 0.257 213 K C -0.707 175.827 176.600 -0.109 0.000 0.940 213 K CA -0.798 55.422 56.287 -0.110 0.000 0.811 213 K CB 2.273 34.728 32.500 -0.074 0.000 1.120 213 K HN 0.559 nan 8.250 nan 0.000 0.428 214 V N 2.017 121.884 119.914 -0.079 0.000 2.843 214 V HA -0.017 4.102 4.120 -0.002 0.000 0.305 214 V C 1.209 177.268 176.094 -0.058 0.000 1.120 214 V CA 1.448 63.709 62.300 -0.065 0.000 1.254 214 V CB 0.160 31.961 31.823 -0.037 0.000 0.901 214 V HN 1.080 nan 8.190 nan 0.000 0.503 215 G N 3.287 112.053 108.800 -0.057 0.000 2.368 215 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.290 215 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.290 215 G C -0.565 174.303 174.900 -0.053 0.000 1.098 215 G CA 0.066 45.139 45.100 -0.046 0.000 1.073 215 G HN 0.803 nan 8.290 nan 0.000 0.511 216 D N -0.582 119.775 120.400 -0.071 0.000 2.477 216 D HA 0.657 5.296 4.640 -0.002 0.000 0.234 216 D C 0.428 176.694 176.300 -0.058 0.000 1.048 216 D CA 0.434 54.390 54.000 -0.073 0.000 0.959 216 D CB 0.925 41.655 40.800 -0.117 0.000 1.408 216 D HN 0.538 nan 8.370 nan 0.000 0.496 217 E N 0.226 120.402 120.200 -0.041 0.000 1.861 217 E HA 0.587 4.936 4.350 -0.002 0.000 0.263 217 E C 0.256 176.851 176.600 -0.009 0.000 1.137 217 E CA -0.417 55.970 56.400 -0.022 0.000 0.944 217 E CB -0.595 29.098 29.700 -0.012 0.000 1.092 217 E HN 0.519 nan 8.360 nan 0.000 0.420 218 L N -0.107 121.113 121.223 -0.005 0.000 2.642 218 L HA 1.032 5.370 4.340 -0.002 0.000 0.229 218 L C 0.902 177.795 176.870 0.038 0.000 1.179 218 L CA -0.375 54.488 54.840 0.038 0.000 0.834 218 L CB 0.083 42.174 42.059 0.054 0.000 1.515 218 L HN 1.170 nan 8.230 nan 0.000 0.512 219 K N -0.241 120.193 120.400 0.057 0.000 2.651 219 K HA 0.771 5.090 4.320 -0.002 0.000 0.259 219 K C -0.715 175.902 176.600 0.028 0.000 1.017 219 K CA 0.111 56.415 56.287 0.028 0.000 0.897 219 K CB 0.254 32.761 32.500 0.011 0.000 1.262 219 K HN 2.454 nan 8.250 nan 0.000 0.460 220 V N 3.076 123.000 119.914 0.018 0.000 2.356 220 V HA 0.463 4.582 4.120 -0.002 0.000 0.244 220 V C 2.083 178.178 176.094 0.003 0.000 1.120 220 V CA 0.936 63.243 62.300 0.012 0.000 1.181 220 V CB -0.763 31.063 31.823 0.004 0.000 1.244 220 V HN 1.680 nan 8.190 nan 0.000 0.487 221 L N 4.839 126.064 121.223 0.002 0.000 2.064 221 L HA -0.122 4.217 4.340 -0.002 0.000 0.216 221 L C 1.176 178.042 176.870 -0.008 0.000 1.077 221 L CA 2.950 57.785 54.840 -0.008 0.000 0.766 221 L CB -2.525 39.529 42.059 -0.008 0.000 0.890 221 L HN 0.800 nan 8.230 nan 0.000 0.435 222 P HA -0.013 nan 4.420 nan 0.000 0.225 222 P C 1.249 178.547 177.300 -0.004 0.000 1.148 222 P CA 2.524 65.623 63.100 -0.002 0.000 0.779 222 P CB -0.067 31.633 31.700 -0.001 0.000 0.780 223 I N -2.882 117.684 120.570 -0.005 0.000 4.530 223 I HA 0.345 4.513 4.170 -0.002 0.000 0.318 223 I C 1.095 177.207 176.117 -0.009 0.000 1.257 223 I CA 0.980 62.276 61.300 -0.006 0.000 1.301 223 I CB -0.882 37.115 38.000 -0.005 0.000 1.297 223 I HN 0.219 nan 8.210 nan 0.000 0.451 224 N N -0.581 118.113 118.700 -0.010 0.000 3.053 224 N HA 0.500 5.239 4.740 -0.002 0.000 0.252 224 N C -0.266 175.238 175.510 -0.010 0.000 1.092 224 N CA 1.182 54.224 53.050 -0.013 0.000 0.668 224 N CB -2.419 36.058 38.487 -0.017 0.000 1.009 224 N HN 2.521 nan 8.380 nan 0.000 0.572 225 M N -0.323 119.273 119.600 -0.007 0.000 2.253 225 M HA 1.027 5.506 4.480 -0.002 0.000 0.314 225 M C 0.582 176.880 176.300 -0.004 0.000 1.019 225 M CA -0.081 55.215 55.300 -0.006 0.000 0.932 225 M CB 0.634 33.231 32.600 -0.006 0.000 1.606 225 M HN 2.221 nan 8.290 nan 0.000 0.430 226 S N 2.081 117.777 115.700 -0.005 0.000 2.430 226 S HA 0.833 5.301 4.470 -0.002 0.000 0.289 226 S C 0.354 174.950 174.600 -0.006 0.000 1.143 226 S CA 0.052 58.249 58.200 -0.004 0.000 1.067 226 S CB -0.357 62.839 63.200 -0.007 0.000 0.964 226 S HN 2.043 nan 8.310 nan 0.000 0.485 227 T N 0.679 115.230 114.554 -0.006 0.000 2.907 227 T HA 0.856 5.205 4.350 -0.002 0.000 0.292 227 T C -0.035 174.655 174.700 -0.017 0.000 1.043 227 T CA -0.421 61.673 62.100 -0.011 0.000 1.003 227 T CB 0.567 69.428 68.868 -0.011 0.000 1.084 227 T HN 0.963 nan 8.240 nan 0.000 0.483 228 K N 1.748 122.136 120.400 -0.021 0.000 2.201 228 K HA 0.697 5.016 4.320 -0.002 0.000 0.278 228 K C 0.097 176.677 176.600 -0.035 0.000 1.027 228 K CA -0.629 55.640 56.287 -0.029 0.000 0.909 228 K CB 0.558 33.043 32.500 -0.025 0.000 1.062 228 K HN 0.750 nan 8.250 nan 0.000 0.465 229 V N 4.943 124.826 119.914 -0.051 0.000 2.485 229 V HA 0.007 4.125 4.120 -0.002 0.000 0.287 229 V C 1.704 177.773 176.094 -0.042 0.000 1.022 229 V CA -0.420 61.846 62.300 -0.056 0.000 1.067 229 V CB 0.713 32.477 31.823 -0.098 0.000 0.967 229 V HN 0.950 nan 8.190 nan 0.000 0.479 230 R N 2.622 123.104 120.500 -0.031 0.000 2.075 230 R HA 0.003 4.341 4.340 -0.002 0.000 0.230 230 R C 0.615 176.904 176.300 -0.017 0.000 1.140 230 R CA 1.194 57.281 56.100 -0.021 0.000 0.928 230 R CB 0.035 30.326 30.300 -0.015 0.000 0.834 230 R HN 0.766 nan 8.270 nan 0.000 0.429 231 S N -1.924 113.767 115.700 -0.014 0.000 2.672 231 S HA 0.584 5.053 4.470 -0.002 0.000 0.271 231 S C -0.836 173.763 174.600 -0.001 0.000 1.171 231 S CA -0.700 57.496 58.200 -0.006 0.000 0.817 231 S CB 2.242 65.446 63.200 0.006 0.000 1.150 231 S HN 0.142 nan 8.310 nan 0.000 0.478 232 I N 1.813 122.390 120.570 0.011 0.000 2.802 232 I HA 0.459 4.628 4.170 -0.002 0.000 0.298 232 I C -1.585 174.564 176.117 0.054 0.000 1.176 232 I CA -0.669 60.649 61.300 0.030 0.000 1.025 232 I CB 2.266 40.277 38.000 0.019 0.000 1.243 232 I HN 0.553 nan 8.210 nan 0.000 0.424 233 Q N 5.583 125.427 119.800 0.074 0.000 2.263 233 Q HA 0.336 4.674 4.340 -0.002 0.000 0.266 233 Q C -2.098 173.983 176.000 0.136 0.000 1.002 233 Q CA -0.830 55.027 55.803 0.091 0.000 0.790 233 Q CB 2.542 31.309 28.738 0.047 0.000 1.272 233 Q HN 0.660 nan 8.270 nan 0.000 0.435 234 Y N 3.611 123.941 120.300 0.050 0.000 2.345 234 Y HA 0.444 4.993 4.550 -0.002 0.000 0.331 234 Y C -0.660 175.372 175.900 0.221 0.000 0.959 234 Y CA -1.188 56.969 58.100 0.095 0.000 1.204 234 Y CB 0.554 39.099 38.460 0.141 0.000 1.135 234 Y HN 0.748 nan 8.280 nan 0.000 0.477 235 F N 5.141 124.837 119.950 -0.424 0.000 3.058 235 F HA -0.395 4.130 4.527 -0.002 0.000 0.295 235 F C 0.970 176.684 175.800 -0.144 0.000 0.875 235 F CA 1.268 59.059 58.000 -0.348 0.000 1.150 235 F CB -1.116 37.615 39.000 -0.449 0.000 1.175 235 F HN 0.790 nan 8.300 nan 0.000 0.599 236 K N -2.325 118.075 120.400 -0.000 0.000 3.612 236 K HA -0.282 4.037 4.320 -0.002 0.000 0.274 236 K C 0.323 176.957 176.600 0.057 0.000 1.123 236 K CA 1.780 58.082 56.287 0.025 0.000 1.059 236 K CB -1.006 31.514 32.500 0.033 0.000 1.330 236 K HN 0.739 nan 8.250 nan 0.000 0.477 237 E N 2.024 122.279 120.200 0.092 0.000 1.924 237 E HA 0.235 4.584 4.350 -0.002 0.000 0.261 237 E C -0.549 176.112 176.600 0.102 0.000 1.088 237 E CA -0.126 56.329 56.400 0.092 0.000 0.909 237 E CB 0.515 30.277 29.700 0.103 0.000 1.112 237 E HN 0.170 nan 8.360 nan 0.000 0.425 238 S N 2.769 118.512 115.700 0.072 0.000 3.638 238 S HA 0.061 4.530 4.470 -0.002 0.000 0.225 238 S C 1.190 175.826 174.600 0.060 0.000 1.069 238 S CA -0.207 58.033 58.200 0.066 0.000 1.170 238 S CB -1.227 61.999 63.200 0.044 0.000 1.603 238 S HN 0.501 nan 8.310 nan 0.000 0.518 239 V N 0.852 120.814 119.914 0.080 0.000 3.898 239 V HA 0.238 4.357 4.120 -0.002 0.000 0.270 239 V C 1.294 177.408 176.094 0.032 0.000 0.952 239 V CA -0.157 62.177 62.300 0.057 0.000 0.958 239 V CB 0.139 32.003 31.823 0.068 0.000 1.230 239 V HN 0.678 nan 8.190 nan 0.000 0.425 240 M N -0.729 118.880 119.600 0.014 0.000 2.347 240 M HA 0.464 4.942 4.480 -0.002 0.000 0.302 240 M C 0.268 176.554 176.300 -0.024 0.000 1.051 240 M CA 0.311 55.607 55.300 -0.007 0.000 0.988 240 M CB 0.103 32.696 32.600 -0.012 0.000 1.475 240 M HN 0.974 nan 8.290 nan 0.000 0.530 241 E N -0.264 119.928 120.200 -0.013 0.000 2.456 241 E HA 0.780 5.129 4.350 -0.002 0.000 0.278 241 E C -1.958 174.631 176.600 -0.019 0.000 1.034 241 E CA -0.781 55.602 56.400 -0.028 0.000 0.846 241 E CB 2.586 32.268 29.700 -0.030 0.000 1.460 241 E HN 0.159 nan 8.360 nan 0.000 0.463 242 A N 1.591 124.403 122.820 -0.014 0.000 2.573 242 A HA 0.400 4.719 4.320 -0.002 0.000 0.299 242 A C -1.131 176.469 177.584 0.027 0.000 1.060 242 A CA -0.734 51.284 52.037 -0.031 0.000 0.736 242 A CB 1.188 20.202 19.000 0.022 0.000 1.280 242 A HN 0.464 nan 8.150 nan 0.000 0.401 243 K N 0.764 121.151 120.400 -0.021 0.000 2.952 243 K HA 0.605 4.924 4.320 -0.002 0.000 0.323 243 K C 0.887 177.509 176.600 0.036 0.000 1.003 243 K CA 0.076 56.371 56.287 0.013 0.000 1.156 243 K CB 0.326 32.815 32.500 -0.018 0.000 1.339 243 K HN 0.909 nan 8.250 nan 0.000 0.516 244 A N 0.717 123.546 122.820 0.015 0.000 3.117 244 A HA 0.372 4.691 4.320 -0.002 0.000 0.255 244 A C 0.406 177.988 177.584 -0.004 0.000 1.583 244 A CA 0.429 52.466 52.037 0.000 0.000 1.234 244 A CB -1.114 17.882 19.000 -0.006 0.000 1.076 244 A HN 0.736 nan 8.150 nan 0.000 0.653 245 G N 0.124 108.922 108.800 -0.003 0.000 3.715 245 G HA2 0.235 4.194 3.960 -0.002 0.000 0.228 245 G HA3 0.235 4.194 3.960 -0.002 0.000 0.228 245 G C -1.331 173.581 174.900 0.020 0.000 1.825 245 G CA -0.614 44.491 45.100 0.009 0.000 1.134 245 G HN 0.299 nan 8.290 nan 0.000 0.556 246 D N 0.389 120.795 120.400 0.010 0.000 2.593 246 D HA 0.459 5.098 4.640 -0.002 0.000 0.251 246 D C 0.270 176.637 176.300 0.112 0.000 1.140 246 D CA -0.708 53.304 54.000 0.019 0.000 0.855 246 D CB 1.825 42.496 40.800 -0.215 0.000 1.267 246 D HN 0.144 nan 8.370 nan 0.000 0.532 247 R N 1.557 122.171 120.500 0.190 0.000 2.446 247 R HA 0.233 4.572 4.340 -0.002 0.000 0.314 247 R C -1.155 175.209 176.300 0.106 0.000 1.003 247 R CA 0.175 56.329 56.100 0.090 0.000 1.018 247 R CB -0.085 30.193 30.300 -0.036 0.000 0.945 247 R HN 0.182 nan 8.270 nan 0.000 0.419 248 V N 4.930 124.897 119.914 0.087 0.000 2.304 248 V HA 0.366 4.485 4.120 -0.002 0.000 0.278 248 V C 0.857 176.994 176.094 0.072 0.000 1.018 248 V CA -0.486 61.877 62.300 0.105 0.000 0.814 248 V CB 1.657 33.583 31.823 0.172 0.000 1.021 248 V HN 0.894 nan 8.190 nan 0.000 0.440 249 G N 5.470 114.289 108.800 0.033 0.000 3.943 249 G HA2 0.339 4.297 3.960 -0.002 0.000 0.275 249 G HA3 0.339 4.297 3.960 -0.002 0.000 0.275 249 G C 0.380 175.317 174.900 0.060 0.000 1.234 249 G CA -0.440 44.694 45.100 0.057 0.000 1.522 249 G HN 0.712 nan 8.290 nan 0.000 0.636 250 M N 0.183 119.812 119.600 0.049 0.000 1.703 250 M HA 0.731 5.210 4.480 -0.002 0.000 0.160 250 M C 0.057 176.351 176.300 -0.010 0.000 1.205 250 M CA -0.176 55.140 55.300 0.027 0.000 0.775 250 M CB 0.668 33.285 32.600 0.028 0.000 1.051 250 M HN 0.181 nan 8.290 nan 0.000 0.417 251 A N 0.338 123.146 122.820 -0.020 0.000 2.488 251 A HA 0.680 4.998 4.320 -0.002 0.000 0.295 251 A C -0.594 176.968 177.584 -0.036 0.000 1.045 251 A CA -0.978 51.031 52.037 -0.046 0.000 0.703 251 A CB 0.911 19.895 19.000 -0.027 0.000 1.271 251 A HN 1.000 nan 8.150 nan 0.000 0.400 252 I N -1.268 119.276 120.570 -0.044 0.000 4.608 252 I HA 0.941 5.110 4.170 -0.002 0.000 0.200 252 I C -0.263 175.836 176.117 -0.029 0.000 1.188 252 I CA -0.982 60.298 61.300 -0.033 0.000 1.539 252 I CB 1.241 39.225 38.000 -0.026 0.000 1.388 252 I HN 0.529 nan 8.210 nan 0.000 0.463 253 Q N 0.073 119.859 119.800 -0.025 0.000 2.686 253 Q HA 0.491 4.830 4.340 -0.002 0.000 0.222 253 Q C -0.650 175.340 176.000 -0.016 0.000 0.777 253 Q CA 0.321 56.112 55.803 -0.020 0.000 1.018 253 Q CB 1.008 29.736 28.738 -0.016 0.000 1.563 253 Q HN 1.209 nan 8.270 nan 0.000 0.479 254 G N 1.040 109.830 108.800 -0.016 0.000 3.298 254 G HA2 0.518 4.477 3.960 -0.002 0.000 0.226 254 G HA3 0.518 4.477 3.960 -0.002 0.000 0.226 254 G C -0.918 173.974 174.900 -0.012 0.000 1.138 254 G CA 0.165 45.257 45.100 -0.012 0.000 1.136 254 G HN 1.451 nan 8.290 nan 0.000 0.618 255 V N -2.371 117.534 119.914 -0.015 0.000 2.859 255 V HA 0.760 4.878 4.120 -0.002 0.000 0.276 255 V C -1.012 175.073 176.094 -0.015 0.000 1.496 255 V CA 0.486 62.777 62.300 -0.014 0.000 0.929 255 V CB 1.245 33.058 31.823 -0.017 0.000 1.147 255 V HN 1.199 nan 8.190 nan 0.000 0.449 256 D N 3.490 123.885 120.400 -0.008 0.000 2.736 256 D HA 0.854 5.493 4.640 -0.002 0.000 0.243 256 D C 0.604 176.906 176.300 0.002 0.000 1.304 256 D CA 0.546 54.544 54.000 -0.004 0.000 0.934 256 D CB 1.611 42.411 40.800 -0.001 0.000 1.382 256 D HN 2.657 nan 8.370 nan 0.000 0.571 257 A N -0.390 122.434 122.820 0.006 0.000 2.979 257 A HA 0.340 4.659 4.320 -0.002 0.000 0.260 257 A C 1.045 178.634 177.584 0.009 0.000 1.282 257 A CA 2.905 54.949 52.037 0.012 0.000 0.971 257 A CB -2.379 16.628 19.000 0.013 0.000 1.124 257 A HN 2.280 nan 8.150 nan 0.000 0.826 258 K N -3.215 117.187 120.400 0.004 0.000 2.572 258 K HA 0.933 5.251 4.320 -0.002 0.000 0.263 258 K C 0.358 176.957 176.600 -0.002 0.000 0.932 258 K CA 1.147 57.435 56.287 0.002 0.000 0.838 258 K CB -0.256 32.245 32.500 0.002 0.000 1.366 258 K HN 2.251 nan 8.250 nan 0.000 0.425 259 Q N -2.309 117.491 119.800 -0.001 0.000 2.465 259 Q HA 0.112 4.451 4.340 -0.002 0.000 0.248 259 Q C 0.591 176.587 176.000 -0.006 0.000 0.819 259 Q CA 2.168 57.969 55.803 -0.003 0.000 1.219 259 Q CB -3.071 25.664 28.738 -0.005 0.000 1.472 259 Q HN 2.648 nan 8.270 nan 0.000 0.630 260 I N -2.374 118.192 120.570 -0.006 0.000 2.698 260 I HA 0.844 5.013 4.170 -0.002 0.000 0.276 260 I C 0.023 176.139 176.117 -0.002 0.000 1.166 260 I CA -0.126 61.166 61.300 -0.013 0.000 1.101 260 I CB 0.225 38.208 38.000 -0.028 0.000 1.305 260 I HN 1.753 nan 8.210 nan 0.000 0.526 261 Y N 0.791 121.091 120.300 0.000 0.000 2.576 261 Y HA 0.768 5.317 4.550 -0.002 0.000 0.346 261 Y C 1.238 177.138 175.900 -0.000 0.000 1.018 261 Y CA -0.243 57.861 58.100 0.007 0.000 1.050 261 Y CB 0.965 39.428 38.460 0.005 0.000 1.280 261 Y HN 1.407 nan 8.280 nan 0.000 0.474 262 R N 0.647 121.146 120.500 -0.003 0.000 2.204 262 R HA 0.040 4.379 4.340 -0.002 0.000 0.253 262 R C 1.289 177.571 176.300 -0.029 0.000 1.172 262 R CA 1.924 58.008 56.100 -0.027 0.000 0.994 262 R CB -1.341 28.932 30.300 -0.045 0.000 0.874 262 R HN 2.238 nan 8.270 nan 0.000 0.462 266 L N 1.539 122.784 121.223 0.037 0.000 2.415 266 L HA 1.134 5.473 4.340 -0.002 0.000 0.268 266 L C 0.143 177.119 176.870 0.176 0.000 0.984 266 L CA 0.331 55.240 54.840 0.116 0.000 0.853 266 L CB 0.348 42.523 42.059 0.193 0.000 1.215 266 L HN 2.685 nan 8.230 nan 0.000 0.419 267 T N 0.023 114.660 114.554 0.138 0.000 2.819 267 T HA 0.952 5.301 4.350 -0.002 0.000 0.271 267 T C 0.639 175.439 174.700 0.166 0.000 0.986 267 T CA -0.130 62.069 62.100 0.165 0.000 0.989 267 T CB 0.896 69.798 68.868 0.056 0.000 1.396 267 T HN 2.060 nan 8.240 nan 0.000 0.597 268 S N -0.030 115.759 115.700 0.147 0.000 2.399 268 S HA 0.646 5.114 4.470 -0.002 0.000 0.215 268 S C 1.286 175.892 174.600 0.010 0.000 1.456 268 S CA 0.769 59.035 58.200 0.111 0.000 1.199 268 S CB -0.770 62.547 63.200 0.194 0.000 1.063 268 S HN 1.720 nan 8.310 nan 0.000 0.476 269 K N 0.439 120.818 120.400 -0.034 0.000 3.952 269 K HA -0.442 3.876 4.320 -0.002 0.000 0.313 269 K C 1.808 178.325 176.600 -0.139 0.000 0.719 269 K CA 3.834 60.079 56.287 -0.071 0.000 1.186 269 K CB -2.668 29.813 32.500 -0.031 0.000 1.126 269 K HN 1.801 nan 8.250 nan 0.000 0.691 270 D N 0.423 120.768 120.400 -0.092 0.000 2.401 270 D HA 0.225 4.864 4.640 -0.002 0.000 0.217 270 D C 1.655 177.761 176.300 -0.323 0.000 0.978 270 D CA 2.561 56.505 54.000 -0.093 0.000 0.951 270 D CB -1.530 39.311 40.800 0.069 0.000 0.879 270 D HN 1.630 nan 8.370 nan 0.000 0.497 271 T N -1.244 112.876 114.554 -0.722 0.000 2.884 271 T HA 0.558 4.907 4.350 -0.002 0.000 0.298 271 T C 0.882 175.290 174.700 -0.486 0.000 0.998 271 T CA 0.457 61.829 62.100 -1.212 0.000 1.124 271 T CB 0.387 68.450 68.868 -1.342 0.000 0.931 271 T HN 0.680 nan 8.240 nan 0.000 0.531 272 K N 2.067 122.276 120.400 -0.319 0.000 2.997 272 K HA 0.647 4.965 4.320 -0.002 0.000 0.249 272 K C 0.355 176.849 176.600 -0.176 0.000 1.284 272 K CA 0.195 56.367 56.287 -0.192 0.000 1.245 272 K CB -0.947 31.477 32.500 -0.126 0.000 1.670 272 K HN 1.378 nan 8.250 nan 0.000 0.385 273 L N 1.099 122.221 121.223 -0.167 0.000 2.828 273 L HA 0.745 5.083 4.340 -0.002 0.000 0.233 273 L C 0.738 177.551 176.870 -0.095 0.000 1.250 273 L CA -0.123 54.659 54.840 -0.096 0.000 1.125 273 L CB -0.898 41.128 42.059 -0.056 0.000 1.432 273 L HN 0.817 nan 8.230 nan 0.000 0.444 274 Q N -0.147 119.563 119.800 -0.149 0.000 2.396 274 Q HA 0.669 5.008 4.340 -0.002 0.000 0.221 274 Q C 0.868 176.836 176.000 -0.054 0.000 1.025 274 Q CA 0.010 55.741 55.803 -0.119 0.000 0.946 274 Q CB -0.319 28.317 28.738 -0.171 0.000 1.224 274 Q HN 1.827 nan 8.270 nan 0.000 0.539 275 T N 1.212 115.751 114.554 -0.027 0.000 2.751 275 T HA 0.454 4.802 4.350 -0.002 0.000 0.279 275 T C 0.201 174.935 174.700 0.057 0.000 0.941 275 T CA -0.097 62.012 62.100 0.015 0.000 1.192 275 T CB -0.871 68.002 68.868 0.007 0.000 0.883 275 T HN 0.703 nan 8.240 nan 0.000 0.534 276 V N 4.480 124.463 119.914 0.115 0.000 2.555 276 V HA 0.175 4.294 4.120 -0.002 0.000 0.286 276 V C 0.572 176.744 176.094 0.130 0.000 1.044 276 V CA -0.147 62.274 62.300 0.201 0.000 1.026 276 V CB 1.262 33.238 31.823 0.254 0.000 0.981 276 V HN 0.995 nan 8.190 nan 0.000 0.480 277 D N 2.620 123.101 120.400 0.136 0.000 2.348 277 D HA 0.175 4.814 4.640 -0.002 0.000 0.283 277 D C 0.185 176.537 176.300 0.087 0.000 1.096 277 D CA 0.118 54.171 54.000 0.088 0.000 0.863 277 D CB 0.993 41.832 40.800 0.066 0.000 1.465 277 D HN 0.349 nan 8.370 nan 0.000 0.515 278 K N 1.422 121.888 120.400 0.110 0.000 2.756 278 K HA 0.363 4.682 4.320 -0.002 0.000 0.218 278 K C -0.515 176.104 176.600 0.033 0.000 1.057 278 K CA -0.162 56.169 56.287 0.073 0.000 1.056 278 K CB 1.458 33.986 32.500 0.047 0.000 1.235 278 K HN 0.087 nan 8.250 nan 0.000 0.547 279 I N -1.159 119.399 120.570 -0.019 0.000 2.607 279 I HA 0.747 4.916 4.170 -0.002 0.000 0.305 279 I C -0.412 175.656 176.117 -0.081 0.000 0.995 279 I CA -1.285 59.879 61.300 -0.227 0.000 1.148 279 I CB 1.712 39.507 38.000 -0.343 0.000 1.323 279 I HN -0.071 nan 8.210 nan 0.000 0.461 280 V N 3.501 123.306 119.914 -0.181 0.000 2.680 280 V HA 0.965 5.084 4.120 -0.002 0.000 0.309 280 V C 0.122 176.210 176.094 -0.010 0.000 1.052 280 V CA -0.291 61.941 62.300 -0.114 0.000 0.908 280 V CB 1.204 32.927 31.823 -0.167 0.000 1.001 280 V HN 1.144 nan 8.190 nan 0.000 0.431 281 A N 3.466 126.346 122.820 0.100 0.000 2.586 281 A HA 0.734 5.053 4.320 -0.002 0.000 0.290 281 A C -1.211 176.467 177.584 0.156 0.000 1.086 281 A CA -0.909 51.208 52.037 0.133 0.000 0.665 281 A CB 1.559 20.619 19.000 0.100 0.000 1.279 281 A HN 0.672 nan 8.150 nan 0.000 0.423 282 K N 1.027 121.452 120.400 0.042 0.000 2.248 282 K HA 0.465 4.784 4.320 -0.002 0.000 0.281 282 K C -0.884 175.645 176.600 -0.117 0.000 1.054 282 K CA 0.020 56.225 56.287 -0.135 0.000 0.903 282 K CB 0.749 33.132 32.500 -0.195 0.000 1.077 282 K HN 0.504 nan 8.250 nan 0.000 0.474 283 I N 4.117 124.624 120.570 -0.105 0.000 2.234 283 I HA 0.024 4.193 4.170 -0.002 0.000 0.287 283 I C 0.608 176.697 176.117 -0.045 0.000 1.131 283 I CA -0.468 60.806 61.300 -0.042 0.000 1.335 283 I CB -0.029 37.992 38.000 0.036 0.000 1.511 283 I HN 0.273 nan 8.210 nan 0.000 0.588 284 K N 7.231 127.600 120.400 -0.052 0.000 2.163 284 K HA 0.088 4.406 4.320 -0.002 0.000 0.267 284 K C -0.113 176.516 176.600 0.049 0.000 1.098 284 K CA -0.104 56.179 56.287 -0.007 0.000 1.062 284 K CB -0.238 32.292 32.500 0.050 0.000 1.033 284 K HN 0.633 nan 8.250 nan 0.000 0.396 285 I N 0.212 120.839 120.570 0.095 0.000 2.441 285 I HA 0.119 4.288 4.170 -0.002 0.000 0.287 285 I C 0.260 176.352 176.117 -0.042 0.000 1.049 285 I CA -0.282 61.193 61.300 0.291 0.000 1.381 285 I CB 1.377 39.746 38.000 0.614 0.000 1.409 285 I HN 0.213 nan 8.210 nan 0.000 0.523 286 S N 3.783 119.257 115.700 -0.377 0.000 2.399 286 S HA 0.093 4.562 4.470 -0.002 0.000 0.301 286 S C 0.858 174.649 174.600 -1.349 0.000 1.093 286 S CA -0.459 57.326 58.200 -0.691 0.000 1.077 286 S CB 0.381 63.314 63.200 -0.445 0.000 0.980 286 S HN 0.892 nan 8.310 nan 0.000 0.494 287 D N 4.657 124.591 120.400 -0.776 0.000 2.311 287 D HA -0.198 4.440 4.640 -0.002 0.000 0.204 287 D C 1.617 177.643 176.300 -0.456 0.000 1.000 287 D CA 1.299 54.977 54.000 -0.536 0.000 0.910 287 D CB -0.101 40.556 40.800 -0.238 0.000 0.900 287 D HN 0.624 nan 8.370 nan 0.000 0.463 288 I N 0.696 120.993 120.570 -0.455 0.000 2.185 288 I HA -0.296 3.873 4.170 -0.002 0.000 0.246 288 I C 1.695 177.811 176.117 -0.000 0.000 1.088 288 I CA 1.575 62.764 61.300 -0.186 0.000 1.347 288 I CB -0.991 36.939 38.000 -0.116 0.000 1.041 288 I HN 0.159 nan 8.210 nan 0.000 0.415 289 F N 1.776 121.829 119.950 0.170 0.000 2.234 289 F HA 0.074 4.600 4.527 -0.002 0.000 0.299 289 F C 0.957 176.921 175.800 0.274 0.000 1.087 289 F CA -0.125 58.068 58.000 0.322 0.000 1.340 289 F CB -1.797 37.464 39.000 0.434 0.000 1.031 289 F HN 0.106 nan 8.300 nan 0.000 0.500 290 K N 0.485 121.414 120.400 0.881 0.000 4.854 290 K HA -0.209 4.110 4.320 -0.002 0.000 0.338 290 K C -1.553 175.141 176.600 0.155 0.000 1.013 290 K CA 0.507 57.030 56.287 0.393 0.000 1.072 290 K CB -2.305 30.244 32.500 0.083 0.000 1.642 290 K HN 0.458 nan 8.250 nan 0.000 0.426 291 Y N 0.258 120.678 120.300 0.199 0.000 2.576 291 Y HA 0.475 5.024 4.550 -0.002 0.000 0.346 291 Y C 0.363 176.263 175.900 0.000 0.000 1.018 291 Y CA -1.303 56.772 58.100 -0.041 0.000 1.050 291 Y CB 1.830 40.084 38.460 -0.344 0.000 1.280 291 Y HN 0.200 nan 8.280 nan 0.000 0.474 292 N N 2.501 121.281 118.700 0.132 0.000 2.648 292 N HA 0.204 4.943 4.740 -0.002 0.000 0.261 292 N C -1.722 173.826 175.510 0.062 0.000 1.138 292 N CA -0.389 52.710 53.050 0.081 0.000 0.804 292 N CB 2.002 40.518 38.487 0.048 0.000 1.237 292 N HN 0.475 nan 8.380 nan 0.000 0.532 293 L N 1.553 122.806 121.223 0.050 0.000 2.380 293 L HA 0.352 4.691 4.340 -0.002 0.000 0.273 293 L C 0.274 177.161 176.870 0.028 0.000 1.138 293 L CA 0.532 55.391 54.840 0.032 0.000 0.832 293 L CB 0.746 42.813 42.059 0.014 0.000 1.124 293 L HN 0.291 nan 8.230 nan 0.000 0.454 294 T N 6.249 120.817 114.554 0.024 0.000 2.907 294 T HA 0.441 4.790 4.350 -0.002 0.000 0.284 294 T C -2.555 172.157 174.700 0.020 0.000 1.004 294 T CA -1.025 61.087 62.100 0.020 0.000 1.063 294 T CB 1.175 70.052 68.868 0.015 0.000 0.992 294 T HN 0.529 nan 8.240 nan 0.000 0.483 295 P HA 0.166 nan 4.420 nan 0.000 0.267 295 P C -0.028 177.282 177.300 0.016 0.000 1.209 295 P CA 0.026 63.136 63.100 0.017 0.000 0.763 295 P CB 0.501 32.209 31.700 0.014 0.000 0.816 296 K N 0.118 120.530 120.400 0.021 0.000 3.573 296 K HA -0.135 4.184 4.320 -0.002 0.000 0.280 296 K C 0.758 177.373 176.600 0.025 0.000 1.257 296 K CA 0.373 56.675 56.287 0.025 0.000 0.990 296 K CB -1.618 30.891 32.500 0.015 0.000 1.297 296 K HN 0.475 nan 8.250 nan 0.000 0.488 297 M N 2.198 121.809 119.600 0.019 0.000 2.226 297 M HA -0.122 4.356 4.480 -0.002 0.000 0.377 297 M C 0.048 176.329 176.300 -0.031 0.000 1.309 297 M CA 1.370 56.668 55.300 -0.003 0.000 0.874 297 M CB 0.166 32.763 32.600 -0.006 0.000 1.902 297 M HN -0.028 nan 8.290 nan 0.000 0.485 298 K N 4.018 124.383 120.400 -0.059 0.000 2.021 298 K HA 0.139 4.458 4.320 -0.002 0.000 0.238 298 K C -0.355 176.054 176.600 -0.319 0.000 1.149 298 K CA -0.318 55.900 56.287 -0.115 0.000 1.105 298 K CB -0.824 31.640 32.500 -0.060 0.000 1.246 298 K HN 0.476 nan 8.250 nan 0.000 0.307 299 V N -0.636 119.094 119.914 -0.308 0.000 2.966 299 V HA 0.402 4.521 4.120 -0.002 0.000 0.317 299 V C -0.239 175.526 176.094 -0.548 0.000 1.070 299 V CA -0.820 61.221 62.300 -0.431 0.000 1.008 299 V CB 1.620 33.321 31.823 -0.204 0.000 1.070 299 V HN 0.502 nan 8.190 nan 0.000 0.457 300 H N 2.880 121.895 119.070 -0.092 0.000 2.860 300 H HA 0.555 5.110 4.556 -0.002 0.000 0.312 300 H C -0.551 174.695 175.328 -0.136 0.000 0.995 300 H CA -0.490 55.500 56.048 -0.097 0.000 1.311 300 H CB 1.307 31.037 29.762 -0.053 0.000 1.478 300 H HN 0.615 nan 8.280 nan 0.000 0.508 301 L N 2.191 123.355 121.223 -0.099 0.000 2.439 301 L HA 0.199 4.538 4.340 -0.002 0.000 0.261 301 L C 1.114 177.948 176.870 -0.062 0.000 1.153 301 L CA -0.341 54.400 54.840 -0.165 0.000 0.808 301 L CB 0.628 42.492 42.059 -0.325 0.000 1.126 301 L HN 0.503 nan 8.230 nan 0.000 0.460 302 N N 1.716 120.392 118.700 -0.040 0.000 2.851 302 N HA 0.257 4.995 4.740 -0.002 0.000 0.248 302 N C -1.409 174.118 175.510 0.029 0.000 1.221 302 N CA -0.297 52.762 53.050 0.016 0.000 0.847 302 N CB 0.921 39.446 38.487 0.063 0.000 1.150 302 N HN 0.318 nan 8.380 nan 0.000 0.507 303 V N 0.531 120.452 119.914 0.012 0.000 2.427 303 V HA 0.798 4.916 4.120 -0.002 0.000 0.286 303 V C 1.482 177.601 176.094 0.042 0.000 1.034 303 V CA -0.025 62.292 62.300 0.028 0.000 0.893 303 V CB 0.692 32.521 31.823 0.011 0.000 0.982 303 V HN 0.640 nan 8.190 nan 0.000 0.452 304 G N 4.399 113.235 108.800 0.060 0.000 3.879 304 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.318 304 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.318 304 G C 0.487 175.411 174.900 0.039 0.000 1.344 304 G CA 1.461 46.590 45.100 0.048 0.000 1.024 304 G HN 1.504 nan 8.290 nan 0.000 0.681 305 M N -1.269 118.344 119.600 0.021 0.000 2.309 305 M HA 0.546 5.025 4.480 -0.002 0.000 0.438 305 M C 0.188 176.490 176.300 0.002 0.000 1.004 305 M CA -0.150 55.155 55.300 0.008 0.000 1.024 305 M CB 0.544 33.136 32.600 -0.013 0.000 2.095 305 M HN 0.193 nan 8.290 nan 0.000 0.701 306 L N 3.308 124.534 121.223 0.005 0.000 2.326 306 L HA 0.450 4.789 4.340 -0.002 0.000 0.278 306 L C 0.984 177.852 176.870 -0.003 0.000 1.092 306 L CA -0.455 54.384 54.840 -0.003 0.000 0.810 306 L CB 1.443 43.503 42.059 0.001 0.000 1.153 306 L HN 0.421 nan 8.230 nan 0.000 0.439 307 I N 1.622 122.183 120.570 -0.014 0.000 3.874 307 I HA 0.130 4.299 4.170 -0.002 0.000 0.331 307 I C 0.682 176.785 176.117 -0.024 0.000 1.489 307 I CA -0.638 60.652 61.300 -0.016 0.000 1.187 307 I CB -0.047 37.935 38.000 -0.030 0.000 1.150 307 I HN 0.375 nan 8.210 nan 0.000 0.412 308 V N 0.038 119.943 119.914 -0.015 0.000 3.014 308 V HA 0.007 4.126 4.120 -0.002 0.000 0.277 308 V C -2.416 173.705 176.094 0.045 0.000 1.455 308 V CA -0.573 61.726 62.300 -0.003 0.000 1.467 308 V CB -0.783 31.042 31.823 0.004 0.000 0.913 308 V HN 0.226 nan 8.190 nan 0.000 0.529 309 P HA 0.796 nan 4.420 nan 0.000 0.278 309 P C -0.512 176.863 177.300 0.125 0.000 1.258 309 P CA 0.130 63.381 63.100 0.251 0.000 0.811 309 P CB 1.462 33.263 31.700 0.168 0.000 1.063 310 A N 0.028 122.902 122.820 0.090 0.000 2.550 310 A HA 0.520 4.839 4.320 -0.002 0.000 0.295 310 A C -1.299 176.298 177.584 0.022 0.000 1.001 310 A CA -0.559 51.501 52.037 0.037 0.000 0.660 310 A CB 0.482 19.483 19.000 0.001 0.000 1.308 310 A HN 0.373 nan 8.150 nan 0.000 0.426 311 V N -0.550 119.408 119.914 0.073 0.000 2.398 311 V HA 0.893 5.011 4.120 -0.002 0.000 0.286 311 V C 0.516 176.719 176.094 0.182 0.000 1.026 311 V CA 0.000 62.348 62.300 0.080 0.000 0.868 311 V CB 0.543 32.395 31.823 0.049 0.000 0.982 311 V HN 2.232 nan 8.190 nan 0.000 0.443 312 A N 4.221 127.176 122.820 0.225 0.000 2.259 312 A HA 0.881 5.200 4.320 -0.002 0.000 0.278 312 A C -0.090 177.509 177.584 0.024 0.000 1.107 312 A CA -0.556 51.659 52.037 0.297 0.000 0.828 312 A CB 1.294 20.526 19.000 0.386 0.000 1.111 312 A HN 1.698 nan 8.150 nan 0.000 0.498 313 V N 1.785 121.620 119.914 -0.131 0.000 2.925 313 V HA 0.210 4.328 4.120 -0.002 0.000 0.252 313 V C -2.679 173.379 176.094 -0.059 0.000 0.913 313 V CA -0.766 61.482 62.300 -0.086 0.000 0.933 313 V CB 1.480 33.243 31.823 -0.100 0.000 1.039 313 V HN 0.845 nan 8.190 nan 0.000 0.507 314 P HA 0.129 nan 4.420 nan 0.000 0.264 314 P C -0.654 176.728 177.300 0.137 0.000 1.236 314 P CA 0.324 63.458 63.100 0.057 0.000 0.811 314 P CB 0.053 31.775 31.700 0.036 0.000 0.840 315 F N 3.017 122.955 119.950 -0.019 0.000 2.508 315 F HA 0.610 5.135 4.527 -0.002 0.000 0.325 315 F C -0.408 175.413 175.800 0.035 0.000 1.090 315 F CA -1.287 56.695 58.000 -0.031 0.000 0.945 315 F CB 1.952 40.887 39.000 -0.109 0.000 1.156 315 F HN -0.011 nan 8.300 nan 0.000 0.463 316 K N 3.947 124.066 120.400 -0.468 0.000 2.106 316 K HA 0.525 4.843 4.320 -0.002 0.000 0.246 316 K C -0.921 175.226 176.600 -0.755 0.000 0.987 316 K CA -1.085 54.912 56.287 -0.483 0.000 0.904 316 K CB 1.783 34.178 32.500 -0.175 0.000 1.071 316 K HN 0.826 nan 8.250 nan 0.000 0.453 326 N N 0.370 119.093 118.700 0.038 0.000 2.469 326 N HA 0.751 5.490 4.740 -0.002 0.000 0.239 326 N C 0.735 176.308 175.510 0.104 0.000 1.053 326 N CA 0.405 53.519 53.050 0.108 0.000 0.937 326 N CB 0.332 39.003 38.487 0.307 0.000 1.163 326 N HN 1.349 nan 8.380 nan 0.000 0.509 327 I N -0.030 120.558 120.570 0.029 0.000 3.846 327 I HA 0.926 5.095 4.170 -0.002 0.000 0.233 327 I C 1.151 177.312 176.117 0.074 0.000 1.435 327 I CA -0.027 61.293 61.300 0.033 0.000 0.795 327 I CB -0.349 37.647 38.000 -0.007 0.000 1.760 327 I HN 1.075 nan 8.210 nan 0.000 0.818 342 F N 0.996 120.906 119.950 -0.067 0.000 2.399 342 F HA 0.644 5.170 4.527 -0.002 0.000 0.328 342 F C 0.911 176.680 175.800 -0.051 0.000 1.084 342 F CA -0.538 57.431 58.000 -0.052 0.000 1.053 342 F CB 1.439 40.411 39.000 -0.046 0.000 1.209 342 F HN 0.562 nan 8.300 nan 0.000 0.502 343 E N 2.716 123.014 120.200 0.163 0.000 2.267 343 E HA 0.423 4.772 4.350 -0.002 0.000 0.248 343 E C -1.310 175.340 176.600 0.083 0.000 0.899 343 E CA -0.582 55.871 56.400 0.089 0.000 0.764 343 E CB 0.999 30.727 29.700 0.046 0.000 1.227 343 E HN 0.510 nan 8.360 nan 0.000 0.421 344 L N 2.143 123.410 121.223 0.074 0.000 2.453 344 L HA 0.101 4.439 4.340 -0.002 0.000 0.272 344 L C 1.287 178.184 176.870 0.045 0.000 1.182 344 L CA -0.008 54.863 54.840 0.051 0.000 0.858 344 L CB 0.388 42.470 42.059 0.038 0.000 1.120 344 L HN 0.723 nan 8.230 nan 0.000 0.474 345 E N 1.041 121.267 120.200 0.044 0.000 2.502 345 E HA -0.016 4.333 4.350 -0.002 0.000 0.194 345 E C -0.008 176.610 176.600 0.030 0.000 1.062 345 E CA 0.245 56.669 56.400 0.039 0.000 0.867 345 E CB 0.530 30.259 29.700 0.048 0.000 0.888 345 E HN 0.467 nan 8.360 nan 0.000 0.510 346 E N 0.588 120.805 120.200 0.029 0.000 2.321 346 E HA 0.182 4.531 4.350 -0.002 0.000 0.278 346 E C -1.469 175.148 176.600 0.028 0.000 0.902 346 E CA -0.577 55.836 56.400 0.022 0.000 0.758 346 E CB 1.536 31.244 29.700 0.013 0.000 1.213 346 E HN -0.017 nan 8.360 nan 0.000 0.426 347 K N 1.850 122.267 120.400 0.028 0.000 2.383 347 K HA 0.294 4.612 4.320 -0.002 0.000 0.286 347 K C -0.092 176.531 176.600 0.037 0.000 1.051 347 K CA -0.241 56.068 56.287 0.037 0.000 0.974 347 K CB 0.838 33.355 32.500 0.028 0.000 0.968 347 K HN 0.142 nan 8.250 nan 0.000 0.475 348 V N 4.190 124.137 119.914 0.055 0.000 2.630 348 V HA 0.278 4.396 4.120 -0.002 0.000 0.305 348 V C 0.039 176.176 176.094 0.070 0.000 1.046 348 V CA -1.185 61.147 62.300 0.054 0.000 0.934 348 V CB 1.418 33.272 31.823 0.051 0.000 1.003 348 V HN 0.576 nan 8.190 nan 0.000 0.451 349 L N 2.234 123.489 121.223 0.053 0.000 2.356 349 L HA 0.828 5.167 4.340 -0.002 0.000 0.282 349 L C 0.165 177.081 176.870 0.077 0.000 1.132 349 L CA 0.019 54.890 54.840 0.051 0.000 0.923 349 L CB -0.297 41.779 42.059 0.029 0.000 1.278 349 L HN 0.641 nan 8.230 nan 0.000 0.436 350 A N 2.360 125.254 122.820 0.123 0.000 2.454 350 A HA 0.718 5.037 4.320 -0.002 0.000 0.302 350 A C -0.763 176.949 177.584 0.214 0.000 1.079 350 A CA -0.601 51.535 52.037 0.165 0.000 0.731 350 A CB 2.053 21.164 19.000 0.185 0.000 1.299 350 A HN 0.664 nan 8.150 nan 0.000 0.413 351 E N 0.456 120.777 120.200 0.201 0.000 2.243 351 E HA 0.594 4.943 4.350 -0.002 0.000 0.260 351 E C -0.688 176.072 176.600 0.268 0.000 0.985 351 E CA -0.666 55.862 56.400 0.213 0.000 0.858 351 E CB 1.722 31.531 29.700 0.182 0.000 1.210 351 E HN 0.721 nan 8.360 nan 0.000 0.411 352 V N -0.184 119.883 119.914 0.256 0.000 2.488 352 V HA 0.543 4.661 4.120 -0.002 0.000 0.277 352 V C 0.810 176.993 176.094 0.149 0.000 1.046 352 V CA 0.252 62.700 62.300 0.246 0.000 0.986 352 V CB 0.195 32.163 31.823 0.242 0.000 0.989 352 V HN 0.958 nan 8.190 nan 0.000 0.475 353 G N 2.523 111.388 108.800 0.109 0.000 2.149 353 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.235 353 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.235 353 G C -0.198 174.739 174.900 0.062 0.000 1.018 353 G CA 0.201 45.345 45.100 0.074 0.000 0.728 353 G HN 0.853 nan 8.290 nan 0.000 0.508 354 D N -0.917 119.521 120.400 0.062 0.000 2.478 354 D HA 0.477 5.116 4.640 -0.002 0.000 0.269 354 D C 1.003 177.312 176.300 0.016 0.000 1.232 354 D CA -0.509 53.525 54.000 0.057 0.000 1.059 354 D CB 0.381 41.226 40.800 0.075 0.000 1.104 354 D HN 0.208 nan 8.370 nan 0.000 0.566 355 R N 0.878 121.393 120.500 0.024 0.000 2.937 355 R HA 0.365 4.704 4.340 -0.002 0.000 0.264 355 R C -0.909 175.357 176.300 -0.056 0.000 1.334 355 R CA -0.370 55.708 56.100 -0.037 0.000 1.516 355 R CB 0.024 30.314 30.300 -0.017 0.000 1.187 355 R HN 0.154 nan 8.270 nan 0.000 0.609 356 V N 5.227 125.083 119.914 -0.097 0.000 2.904 356 V HA 0.529 4.647 4.120 -0.002 0.000 0.305 356 V C -0.467 175.552 176.094 -0.125 0.000 1.067 356 V CA -0.464 61.787 62.300 -0.081 0.000 1.044 356 V CB 1.427 33.192 31.823 -0.097 0.000 1.050 356 V HN 0.628 nan 8.190 nan 0.000 0.475 357 L N 4.859 126.035 121.223 -0.077 0.000 2.482 357 L HA 0.675 5.014 4.340 -0.002 0.000 0.263 357 L C -0.734 176.086 176.870 -0.083 0.000 0.957 357 L CA -1.020 53.785 54.840 -0.057 0.000 0.836 357 L CB 1.814 43.903 42.059 0.050 0.000 1.324 357 L HN 0.703 nan 8.230 nan 0.000 0.406 358 I N 1.793 122.293 120.570 -0.116 0.000 2.379 358 I HA 0.535 4.703 4.170 -0.002 0.000 0.290 358 I C 0.211 176.251 176.117 -0.128 0.000 1.063 358 I CA 0.679 61.880 61.300 -0.165 0.000 1.351 358 I CB 1.179 39.069 38.000 -0.184 0.000 1.410 358 I HN 0.733 nan 8.210 nan 0.000 0.505 359 T N 4.892 119.399 114.554 -0.079 0.000 2.934 359 T HA 0.549 4.897 4.350 -0.002 0.000 0.328 359 T C 0.078 174.783 174.700 0.008 0.000 1.068 359 T CA -0.873 61.209 62.100 -0.029 0.000 1.018 359 T CB 0.465 69.353 68.868 0.032 0.000 1.009 359 T HN 0.739 nan 8.240 nan 0.000 0.471 360 R N 2.331 122.823 120.500 -0.013 0.000 2.637 360 R HA 0.392 4.730 4.340 -0.002 0.000 0.269 360 R C 0.890 177.247 176.300 0.094 0.000 1.089 360 R CA -0.833 55.296 56.100 0.049 0.000 1.177 360 R CB 0.542 30.869 30.300 0.045 0.000 1.091 360 R HN 0.623 nan 8.270 nan 0.000 0.540 361 L N -0.586 120.712 121.223 0.126 0.000 3.086 361 L HA 0.181 4.520 4.340 -0.002 0.000 0.274 361 L C 0.299 177.217 176.870 0.079 0.000 1.184 361 L CA 0.232 55.127 54.840 0.092 0.000 1.002 361 L CB -0.515 41.589 42.059 0.076 0.000 1.383 361 L HN 0.599 nan 8.230 nan 0.000 0.582 362 D N 1.431 121.883 120.400 0.088 0.000 2.663 362 D HA 0.120 4.759 4.640 -0.002 0.000 0.243 362 D C 0.136 176.469 176.300 0.056 0.000 1.218 362 D CA -0.015 54.025 54.000 0.067 0.000 0.846 362 D CB 0.161 41.000 40.800 0.066 0.000 1.014 362 D HN 0.354 nan 8.370 nan 0.000 0.476 363 L N 1.544 122.802 121.223 0.058 0.000 2.457 363 L HA 0.198 4.536 4.340 -0.002 0.000 0.252 363 L C -1.355 175.537 176.870 0.037 0.000 1.132 363 L CA -1.746 53.123 54.840 0.048 0.000 0.938 363 L CB 1.997 44.100 42.059 0.072 0.000 1.246 363 L HN -0.229 nan 8.230 nan 0.000 0.476 364 P HA -0.213 nan 4.420 nan 0.000 0.222 364 P C -1.081 176.229 177.300 0.017 0.000 1.157 364 P CA 1.933 65.046 63.100 0.021 0.000 0.905 364 P CB -0.982 30.727 31.700 0.015 0.000 0.792 365 P HA -0.081 nan 4.420 nan 0.000 0.213 365 P C 0.612 177.913 177.300 0.002 0.000 1.170 365 P CA 1.873 64.975 63.100 0.004 0.000 0.898 365 P CB -0.913 30.787 31.700 -0.001 0.000 0.787 366 T N -2.558 111.998 114.554 0.004 0.000 2.801 366 T HA 0.331 4.679 4.350 -0.002 0.000 0.306 366 T C 0.963 175.675 174.700 0.021 0.000 1.020 366 T CA -0.269 61.828 62.100 -0.004 0.000 0.948 366 T CB 0.548 69.405 68.868 -0.018 0.000 0.962 366 T HN 0.056 nan 8.240 nan 0.000 0.465 367 T N 3.078 117.649 114.554 0.029 0.000 2.759 367 T HA -0.249 4.100 4.350 -0.002 0.000 0.247 367 T C 0.540 175.268 174.700 0.047 0.000 1.131 367 T CA 1.992 64.116 62.100 0.041 0.000 1.135 367 T CB -0.883 68.018 68.868 0.054 0.000 0.825 367 T HN 0.822 nan 8.240 nan 0.000 0.483 368 L N -1.440 119.815 121.223 0.053 0.000 2.620 368 L HA 0.590 4.929 4.340 -0.002 0.000 0.261 368 L C -0.675 176.234 176.870 0.065 0.000 0.978 368 L CA -1.150 53.727 54.840 0.062 0.000 0.897 368 L CB 0.932 43.028 42.059 0.062 0.000 1.207 368 L HN -0.074 nan 8.230 nan 0.000 0.425 369 R N 2.157 122.703 120.500 0.078 0.000 2.441 369 R HA 0.698 5.037 4.340 -0.002 0.000 0.284 369 R C -0.058 176.287 176.300 0.075 0.000 1.070 369 R CA -0.476 55.681 56.100 0.095 0.000 1.047 369 R CB 0.932 31.326 30.300 0.157 0.000 1.016 369 R HN 0.757 nan 8.270 nan 0.000 0.477 373 H N -1.001 118.012 119.070 -0.095 0.000 2.630 373 H HA 0.860 5.415 4.556 -0.002 0.000 0.343 373 H C 0.306 175.581 175.328 -0.089 0.000 1.232 373 H CA 0.290 56.237 56.048 -0.168 0.000 1.294 373 H CB 2.003 31.602 29.762 -0.273 0.000 1.746 373 H HN 1.259 nan 8.280 nan 0.000 0.593 374 G N 0.494 108.579 108.800 -1.192 0.000 2.579 374 G HA2 0.475 4.434 3.960 -0.002 0.000 0.292 374 G HA3 0.475 4.434 3.960 -0.002 0.000 0.292 374 G C -2.194 172.327 174.900 -0.631 0.000 1.484 374 G CA -0.789 43.894 45.100 -0.694 0.000 0.813 374 G HN 0.626 nan 8.290 nan 0.000 0.515 375 L N 1.301 122.352 121.223 -0.287 0.000 2.476 375 L HA 0.466 4.805 4.340 -0.002 0.000 0.269 375 L C 0.044 176.886 176.870 -0.048 0.000 0.965 375 L CA -0.776 53.986 54.840 -0.130 0.000 0.845 375 L CB 2.069 44.090 42.059 -0.064 0.000 1.259 375 L HN 0.441 nan 8.230 nan 0.000 0.403 376 I N 1.490 122.043 120.570 -0.028 0.000 3.004 376 I HA 0.129 4.298 4.170 -0.002 0.000 0.287 376 I C 0.620 176.739 176.117 0.004 0.000 1.144 376 I CA 0.388 61.667 61.300 -0.034 0.000 1.353 376 I CB 0.916 38.878 38.000 -0.063 0.000 1.417 376 I HN 0.815 nan 8.210 nan 0.000 0.602 377 E N 0.910 121.094 120.200 -0.025 0.000 3.777 377 E HA 0.162 4.511 4.350 -0.002 0.000 0.247 377 E C -0.429 176.214 176.600 0.071 0.000 1.256 377 E CA -0.249 56.180 56.400 0.048 0.000 1.786 377 E CB 0.653 30.397 29.700 0.074 0.000 1.722 377 E HN 0.614 nan 8.360 nan 0.000 0.810 378 E N -0.028 120.156 120.200 -0.027 0.000 2.339 378 E HA 0.487 4.835 4.350 -0.002 0.000 0.262 378 E C -1.339 175.176 176.600 -0.141 0.000 0.934 378 E CA -0.720 55.721 56.400 0.068 0.000 0.802 378 E CB 1.821 31.551 29.700 0.050 0.000 1.275 378 E HN -0.087 nan 8.360 nan 0.000 0.427 379 F N 1.207 121.156 119.950 -0.002 0.000 2.691 379 F HA 0.394 4.920 4.527 -0.002 0.000 0.371 379 F C -0.414 175.370 175.800 -0.026 0.000 1.159 379 F CA -0.867 57.131 58.000 -0.004 0.000 1.174 379 F CB 0.681 39.684 39.000 0.005 0.000 1.419 379 F HN -0.065 nan 8.300 nan 0.000 0.514 380 K N 2.593 123.024 120.400 0.052 0.000 2.469 380 K HA 0.564 4.883 4.320 -0.002 0.000 0.254 380 K C -2.899 173.678 176.600 -0.039 0.000 0.939 380 K CA -2.199 54.089 56.287 0.002 0.000 0.812 380 K CB 2.409 34.880 32.500 -0.049 0.000 1.301 380 K HN 0.083 nan 8.250 nan 0.000 0.433 381 P HA 0.170 nan 4.420 nan 0.000 0.276 381 P C 1.281 178.534 177.300 -0.078 0.000 1.244 381 P CA -0.325 62.753 63.100 -0.038 0.000 0.801 381 P CB 0.383 32.073 31.700 -0.017 0.000 1.006 382 I N 0.449 120.972 120.570 -0.077 0.000 2.381 382 I HA -0.311 3.858 4.170 -0.002 0.000 0.255 382 I C 2.531 178.593 176.117 -0.092 0.000 1.140 382 I CA 3.147 64.387 61.300 -0.100 0.000 1.404 382 I CB -2.386 35.574 38.000 -0.068 0.000 1.075 382 I HN 0.589 nan 8.210 nan 0.000 0.433 383 K N 0.572 120.934 120.400 -0.064 0.000 2.001 383 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 383 K C 2.160 178.723 176.600 -0.062 0.000 1.048 383 K CA 2.090 58.346 56.287 -0.052 0.000 0.932 383 K CB -2.143 30.337 32.500 -0.034 0.000 0.715 383 K HN 1.074 nan 8.250 nan 0.000 0.437 384 D N -0.795 119.566 120.400 -0.066 0.000 2.403 384 D HA 0.404 5.043 4.640 -0.002 0.000 0.227 384 D C 0.765 177.003 176.300 -0.103 0.000 0.995 384 D CA 1.278 55.237 54.000 -0.068 0.000 0.928 384 D CB -0.937 39.829 40.800 -0.056 0.000 0.887 384 D HN 0.841 nan 8.370 nan 0.000 0.529 385 L N -0.432 120.703 121.223 -0.147 0.000 2.305 385 L HA 0.771 5.110 4.340 -0.002 0.000 0.284 385 L C 0.559 177.348 176.870 -0.136 0.000 1.013 385 L CA -0.474 54.233 54.840 -0.221 0.000 0.819 385 L CB -0.317 41.480 42.059 -0.436 0.000 1.227 385 L HN 0.623 nan 8.230 nan 0.000 0.417 386 N N 1.043 119.705 118.700 -0.064 0.000 2.412 386 N HA 0.619 5.358 4.740 -0.002 0.000 0.254 386 N C 0.634 176.159 175.510 0.026 0.000 1.232 386 N CA 1.686 54.733 53.050 -0.005 0.000 0.880 386 N CB 0.747 39.250 38.487 0.027 0.000 1.076 386 N HN 2.180 nan 8.380 nan 0.000 0.458 387 I N -1.668 118.912 120.570 0.016 0.000 3.814 387 I HA 0.838 5.007 4.170 -0.002 0.000 0.264 387 I C 1.017 177.149 176.117 0.024 0.000 1.145 387 I CA 1.937 63.254 61.300 0.029 0.000 1.375 387 I CB -0.951 37.051 38.000 0.003 0.000 1.638 387 I HN 1.297 nan 8.210 nan 0.000 0.432 388 K N 0.000 120.407 120.400 0.012 0.000 2.780 388 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 388 K CA 0.000 nan 56.287 nan 0.000 0.838 388 K CB 0.000 nan 32.500 nan 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543