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 1wb1_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 0.000 175.687 175.510 0.295 0.000 1.280 5 N CA 0.000 53.209 53.050 0.265 0.000 0.885 5 N CB 0.000 38.572 38.487 0.142 0.000 1.341 6 I N 1.748 122.500 120.570 0.303 0.000 2.769 6 I HA 0.303 4.471 4.170 -0.003 0.000 0.298 6 I C -0.827 175.415 176.117 0.208 0.000 1.128 6 I CA -0.581 60.855 61.300 0.226 0.000 1.031 6 I CB 1.772 39.856 38.000 0.140 0.000 1.235 6 I HN 0.169 nan 8.210 nan 0.000 0.423 7 N N 5.553 124.347 118.700 0.158 0.000 2.509 7 N HA 0.684 5.423 4.740 -0.003 0.000 0.287 7 N C -0.585 174.946 175.510 0.036 0.000 1.121 7 N CA -0.719 52.388 53.050 0.095 0.000 0.977 7 N CB 1.590 40.123 38.487 0.076 0.000 1.167 7 N HN 0.614 nan 8.380 nan 0.000 0.476 8 L N -2.433 118.783 121.223 -0.013 0.000 2.333 8 L HA 0.994 5.332 4.340 -0.003 0.000 0.263 8 L C -0.367 176.456 176.870 -0.078 0.000 1.014 8 L CA -1.033 53.785 54.840 -0.037 0.000 0.820 8 L CB 2.070 44.099 42.059 -0.050 0.000 1.352 8 L HN 0.612 nan 8.230 nan 0.000 0.421 9 G N 1.774 110.525 108.800 -0.082 0.000 2.498 9 G HA2 0.715 4.674 3.960 -0.003 0.000 0.312 9 G HA3 0.715 4.674 3.960 -0.003 0.000 0.312 9 G C -1.113 173.660 174.900 -0.211 0.000 1.230 9 G CA -0.848 44.138 45.100 -0.189 0.000 0.968 9 G HN 1.009 nan 8.290 nan 0.000 0.481 10 I N -2.085 118.269 120.570 -0.359 0.000 2.934 10 I HA 0.875 5.043 4.170 -0.003 0.000 0.306 10 I C -1.581 174.265 176.117 -0.453 0.000 1.110 10 I CA -1.304 59.862 61.300 -0.222 0.000 1.019 10 I CB 2.519 40.471 38.000 -0.079 0.000 1.227 10 I HN 0.293 nan 8.210 nan 0.000 0.434 11 F N 1.162 121.113 119.950 0.001 0.000 2.611 11 F HA 0.874 5.399 4.527 -0.003 0.000 0.324 11 F C 0.604 176.453 175.800 0.081 0.000 1.061 11 F CA -0.918 57.107 58.000 0.041 0.000 0.954 11 F CB 1.833 40.883 39.000 0.082 0.000 1.301 11 F HN 0.909 nan 8.300 nan 0.000 0.482 12 G N 2.056 111.063 108.800 0.345 0.000 3.110 12 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.506 12 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.506 12 G C -1.243 173.782 174.900 0.208 0.000 1.077 12 G CA -0.709 44.538 45.100 0.245 0.000 0.960 12 G HN 1.264 nan 8.290 nan 0.000 0.434 13 H N 1.455 120.554 119.070 0.048 0.000 2.638 13 H HA 0.751 5.305 4.556 -0.003 0.000 0.303 13 H C -0.257 175.072 175.328 0.002 0.000 1.034 13 H CA -1.382 54.672 56.048 0.010 0.000 1.225 13 H CB 0.845 30.600 29.762 -0.012 0.000 1.394 13 H HN 0.472 nan 8.280 nan 0.000 0.477 14 I N 2.434 122.977 120.570 -0.044 0.000 2.647 14 I HA 0.025 4.193 4.170 -0.003 0.000 0.295 14 I C 0.901 176.939 176.117 -0.131 0.000 1.078 14 I CA -0.795 60.442 61.300 -0.105 0.000 1.048 14 I CB 2.504 40.487 38.000 -0.027 0.000 1.239 14 I HN 0.496 nan 8.210 nan 0.000 0.421 15 D N 2.351 122.582 120.400 -0.282 0.000 2.357 15 D HA -0.159 4.480 4.640 -0.003 0.000 0.216 15 D C 0.391 176.468 176.300 -0.371 0.000 0.973 15 D CA 1.321 55.112 54.000 -0.348 0.000 0.912 15 D CB 0.156 40.687 40.800 -0.448 0.000 0.900 15 D HN 0.336 nan 8.370 nan 0.000 0.501 16 H N -1.186 117.887 119.070 0.005 0.000 2.683 16 H HA 0.501 5.056 4.556 -0.002 0.000 0.270 16 H C 1.175 176.512 175.328 0.015 0.000 1.201 16 H CA 0.275 56.328 56.048 0.009 0.000 1.277 16 H CB 0.866 30.632 29.762 0.006 0.000 1.400 16 H HN 0.135 nan 8.280 nan 0.000 0.504 17 G N 2.366 111.226 108.800 0.099 0.000 1.745 17 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.063 17 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.063 17 G C 1.113 176.044 174.900 0.052 0.000 1.838 17 G CA -0.099 45.046 45.100 0.076 0.000 1.210 17 G HN 0.372 nan 8.290 nan 0.000 0.375 18 K N 0.305 120.734 120.400 0.047 0.000 2.259 18 K HA -0.161 4.158 4.320 -0.003 0.000 0.206 18 K C 2.332 178.947 176.600 0.024 0.000 1.044 18 K CA 2.366 58.675 56.287 0.037 0.000 0.931 18 K CB -0.387 32.136 32.500 0.039 0.000 0.726 18 K HN 0.396 nan 8.250 nan 0.000 0.467 19 T N -0.276 114.291 114.554 0.022 0.000 2.777 19 T HA -0.096 4.253 4.350 -0.003 0.000 0.266 19 T C 1.534 176.250 174.700 0.027 0.000 1.040 19 T CA 1.888 63.998 62.100 0.015 0.000 1.141 19 T CB -0.188 68.686 68.868 0.009 0.000 0.868 19 T HN 0.586 nan 8.240 nan 0.000 0.444 20 T N 0.079 114.654 114.554 0.036 0.000 3.148 20 T HA 0.132 4.480 4.350 -0.003 0.000 0.253 20 T C 1.656 176.385 174.700 0.049 0.000 1.134 20 T CA 0.711 62.837 62.100 0.043 0.000 1.051 20 T CB -0.129 68.766 68.868 0.046 0.000 0.959 20 T HN 0.375 nan 8.240 nan 0.000 0.525 21 L N -0.372 120.879 121.223 0.045 0.000 2.435 21 L HA 0.544 4.883 4.340 -0.003 0.000 0.195 21 L C 2.226 179.125 176.870 0.050 0.000 1.072 21 L CA 1.090 55.960 54.840 0.050 0.000 0.833 21 L CB -0.731 41.354 42.059 0.043 0.000 1.081 21 L HN 0.071 nan 8.230 nan 0.000 0.485 22 S N -1.354 114.361 115.700 0.024 0.000 2.607 22 S HA 0.082 4.551 4.470 -0.003 0.000 0.224 22 S C 1.388 176.001 174.600 0.022 0.000 0.969 22 S CA 1.018 59.215 58.200 -0.004 0.000 0.927 22 S CB -0.215 62.963 63.200 -0.036 0.000 0.772 22 S HN 0.616 nan 8.310 nan 0.000 0.533 23 K N -1.149 119.280 120.400 0.047 0.000 2.735 23 K HA 0.241 4.560 4.320 -0.003 0.000 0.197 23 K C 1.363 178.007 176.600 0.073 0.000 1.468 23 K CA 0.500 56.822 56.287 0.059 0.000 1.109 23 K CB 0.012 32.532 32.500 0.033 0.000 1.732 23 K HN 0.079 nan 8.250 nan 0.000 0.541 24 V N 2.233 122.183 119.914 0.060 0.000 3.129 24 V HA 0.003 4.122 4.120 -0.003 0.000 0.259 24 V C 1.810 177.944 176.094 0.067 0.000 1.116 24 V CA 1.145 63.480 62.300 0.058 0.000 1.127 24 V CB -0.189 31.662 31.823 0.047 0.000 0.742 24 V HN 0.227 nan 8.190 nan 0.000 0.474 25 L N 0.239 121.511 121.223 0.081 0.000 2.357 25 L HA -0.007 4.331 4.340 -0.003 0.000 0.211 25 L C 2.715 179.673 176.870 0.146 0.000 1.075 25 L CA 1.414 56.308 54.840 0.090 0.000 0.830 25 L CB -0.634 41.472 42.059 0.079 0.000 0.996 25 L HN 0.504 nan 8.230 nan 0.000 0.467 26 T N -3.263 111.422 114.554 0.218 0.000 2.962 26 T HA -0.114 4.234 4.350 -0.003 0.000 0.270 26 T C 1.373 176.222 174.700 0.248 0.000 1.088 26 T CA 0.934 63.317 62.100 0.472 0.000 1.127 26 T CB 0.016 69.180 68.868 0.494 0.000 0.883 26 T HN 0.331 nan 8.240 nan 0.000 0.493 27 E N 0.908 121.188 120.200 0.134 0.000 2.022 27 E HA 0.175 4.523 4.350 -0.003 0.000 0.193 27 E C 2.198 178.803 176.600 0.008 0.000 0.969 27 E CA 0.647 57.078 56.400 0.052 0.000 0.834 27 E CB -0.146 29.587 29.700 0.055 0.000 0.798 27 E HN 0.344 nan 8.360 nan 0.000 0.467 28 I N 1.666 122.252 120.570 0.026 0.000 2.145 28 I HA -0.366 3.802 4.170 -0.003 0.000 0.244 28 I C 2.422 178.540 176.117 0.001 0.000 1.075 28 I CA 1.264 62.573 61.300 0.016 0.000 1.332 28 I CB -0.493 37.525 38.000 0.030 0.000 1.033 28 I HN 0.171 nan 8.210 nan 0.000 0.410 29 A N 0.418 123.247 122.820 0.015 0.000 1.836 29 A HA -0.166 4.152 4.320 -0.003 0.000 0.212 29 A C 2.243 179.796 177.584 -0.053 0.000 1.243 29 A CA 1.962 54.003 52.037 0.007 0.000 0.620 29 A CB -1.073 17.961 19.000 0.057 0.000 0.889 29 A HN 0.367 nan 8.150 nan 0.000 0.463 30 S N 0.055 115.677 115.700 -0.130 0.000 2.660 30 S HA 0.052 4.520 4.470 -0.003 0.000 0.228 30 S C 0.919 175.290 174.600 -0.383 0.000 0.966 30 S CA 0.516 58.518 58.200 -0.330 0.000 0.940 30 S CB -0.734 62.030 63.200 -0.727 0.000 0.773 30 S HN 0.609 nan 8.310 nan 0.000 0.535 52 S N 1.103 116.787 115.700 -0.026 0.000 2.452 52 S HA 0.691 5.160 4.470 -0.003 0.000 0.284 52 S C -0.107 174.495 174.600 0.003 0.000 1.171 52 S CA -0.516 57.652 58.200 -0.053 0.000 1.064 52 S CB 1.066 64.137 63.200 -0.216 0.000 0.967 52 S HN 0.813 nan 8.310 nan 0.000 0.484 53 A N 3.951 126.853 122.820 0.136 0.000 2.451 53 A HA 0.578 4.897 4.320 -0.003 0.000 0.266 53 A C -0.657 177.374 177.584 0.744 0.000 1.119 53 A CA 0.226 52.457 52.037 0.323 0.000 0.786 53 A CB -0.393 18.774 19.000 0.277 0.000 1.061 53 A HN 0.606 nan 8.150 nan 0.000 0.503 54 F N 1.183 121.550 119.950 0.696 0.000 2.588 54 F HA 0.629 5.154 4.527 -0.003 0.000 0.310 54 F C 0.103 175.955 175.800 0.088 0.000 1.082 54 F CA -0.844 57.345 58.000 0.316 0.000 0.929 54 F CB 2.656 41.809 39.000 0.255 0.000 1.254 54 F HN 0.625 nan 8.300 nan 0.000 0.455 55 K N 3.520 123.900 120.400 -0.032 0.000 2.762 55 K HA 0.538 4.857 4.320 -0.003 0.000 0.272 55 K C -2.475 174.047 176.600 -0.131 0.000 1.093 55 K CA -0.663 55.574 56.287 -0.083 0.000 1.048 55 K CB 1.396 33.815 32.500 -0.135 0.000 1.304 55 K HN 0.481 nan 8.250 nan 0.000 0.511 56 L N 2.946 124.164 121.223 -0.008 0.000 2.298 56 L HA 0.316 4.654 4.340 -0.003 0.000 0.284 56 L C -0.001 176.923 176.870 0.090 0.000 1.013 56 L CA 0.373 55.218 54.840 0.007 0.000 0.824 56 L CB 1.279 43.388 42.059 0.084 0.000 1.221 56 L HN 0.856 nan 8.230 nan 0.000 0.418 57 E N 5.163 125.367 120.200 0.007 0.000 1.651 57 E HA -0.325 4.024 4.350 -0.003 0.000 0.209 57 E C 0.249 176.778 176.600 -0.119 0.000 1.313 57 E CA 1.110 57.494 56.400 -0.027 0.000 0.660 57 E CB -0.767 28.937 29.700 0.006 0.000 0.983 57 E HN 1.107 nan 8.360 nan 0.000 0.283 58 N N 0.710 119.319 118.700 -0.151 0.000 2.741 58 N HA -0.275 4.464 4.740 -0.003 0.000 0.250 58 N C -1.543 173.737 175.510 -0.383 0.000 1.115 58 N CA 1.943 54.837 53.050 -0.261 0.000 0.724 58 N CB -2.064 36.233 38.487 -0.315 0.000 1.090 58 N HN 0.489 nan 8.380 nan 0.000 0.558 59 Y N -0.466 119.836 120.300 0.004 0.000 2.373 59 Y HA 0.499 5.047 4.550 -0.003 0.000 0.336 59 Y C 0.113 176.038 175.900 0.041 0.000 0.979 59 Y CA -1.325 56.801 58.100 0.043 0.000 1.080 59 Y CB 1.337 39.844 38.460 0.078 0.000 1.190 59 Y HN -0.080 nan 8.280 nan 0.000 0.446 60 R N 4.349 124.996 120.500 0.246 0.000 2.870 60 R HA 0.275 4.613 4.340 -0.003 0.000 0.254 60 R C -0.877 175.635 176.300 0.353 0.000 1.392 60 R CA -0.367 55.788 56.100 0.093 0.000 1.322 60 R CB -0.213 30.153 30.300 0.109 0.000 1.205 60 R HN 0.531 nan 8.270 nan 0.000 0.597 61 I N 3.030 123.882 120.570 0.470 0.000 2.363 61 I HA 0.068 4.237 4.170 -0.003 0.000 0.292 61 I C 0.332 176.721 176.117 0.454 0.000 1.075 61 I CA 0.001 61.573 61.300 0.452 0.000 1.333 61 I CB 0.543 38.842 38.000 0.497 0.000 1.415 61 I HN 0.178 nan 8.210 nan 0.000 0.502 62 T N 6.972 121.661 114.554 0.225 0.000 2.781 62 T HA 0.240 4.588 4.350 -0.003 0.000 0.305 62 T C 0.189 174.845 174.700 -0.073 0.000 1.001 62 T CA -0.579 61.472 62.100 -0.082 0.000 0.950 62 T CB 0.902 69.656 68.868 -0.191 0.000 0.955 62 T HN 0.277 nan 8.240 nan 0.000 0.471 63 L N 5.742 126.887 121.223 -0.130 0.000 2.617 63 L HA 0.230 4.569 4.340 -0.003 0.000 0.282 63 L C -0.577 176.312 176.870 0.031 0.000 1.174 63 L CA 0.309 55.074 54.840 -0.125 0.000 1.016 63 L CB -0.519 41.408 42.059 -0.220 0.000 1.337 63 L HN 0.440 nan 8.230 nan 0.000 0.460 64 V N 5.971 125.910 119.914 0.042 0.000 2.357 64 V HA 0.624 4.742 4.120 -0.003 0.000 0.284 64 V C -0.355 175.709 176.094 -0.049 0.000 1.018 64 V CA -0.460 61.916 62.300 0.127 0.000 0.841 64 V CB 1.355 33.271 31.823 0.155 0.000 0.991 64 V HN 0.870 nan 8.190 nan 0.000 0.437 72 L N 0.950 122.063 121.223 -0.183 0.000 2.255 72 L HA -0.294 4.044 4.340 -0.003 0.000 0.236 72 L C 2.658 179.369 176.870 -0.265 0.000 1.129 72 L CA 2.213 56.910 54.840 -0.237 0.000 0.853 72 L CB -0.790 41.204 42.059 -0.109 0.000 0.942 72 L HN 0.281 nan 8.230 nan 0.000 0.451 73 I N -0.611 119.894 120.570 -0.109 0.000 2.208 73 I HA -0.237 3.931 4.170 -0.003 0.000 0.245 73 I C 2.532 178.632 176.117 -0.029 0.000 1.097 73 I CA 1.707 63.003 61.300 -0.007 0.000 1.363 73 I CB -0.994 37.057 38.000 0.084 0.000 1.051 73 I HN 0.420 nan 8.210 nan 0.000 0.413 74 R N 0.614 121.081 120.500 -0.055 0.000 2.254 74 R HA 0.232 4.571 4.340 -0.003 0.000 0.195 74 R C 1.755 177.999 176.300 -0.094 0.000 0.957 74 R CA 0.746 56.811 56.100 -0.058 0.000 1.024 74 R CB -0.732 29.536 30.300 -0.052 0.000 0.952 74 R HN 0.227 nan 8.270 nan 0.000 0.484 75 A N 0.960 123.697 122.820 -0.137 0.000 2.255 75 A HA 0.127 4.445 4.320 -0.003 0.000 0.206 75 A C 1.480 178.973 177.584 -0.152 0.000 1.193 75 A CA 0.623 52.553 52.037 -0.178 0.000 0.794 75 A CB -0.078 18.752 19.000 -0.283 0.000 0.794 75 A HN 0.081 nan 8.150 nan 0.000 0.481 76 V N -2.756 117.104 119.914 -0.090 0.000 3.165 76 V HA -0.024 4.094 4.120 -0.003 0.000 0.231 76 V C 2.139 178.180 176.094 -0.088 0.000 1.365 76 V CA 0.768 63.043 62.300 -0.041 0.000 1.286 76 V CB -0.228 31.639 31.823 0.074 0.000 1.081 76 V HN 0.184 nan 8.190 nan 0.000 0.477 77 V N 1.768 121.651 119.914 -0.051 0.000 2.231 77 V HA -0.277 3.842 4.120 -0.003 0.000 0.239 77 V C 2.811 178.863 176.094 -0.069 0.000 1.035 77 V CA 3.059 65.338 62.300 -0.035 0.000 0.989 77 V CB -0.897 30.918 31.823 -0.013 0.000 0.636 77 V HN 0.718 nan 8.190 nan 0.000 0.457 78 S N 1.628 117.289 115.700 -0.065 0.000 2.365 78 S HA -0.153 4.316 4.470 -0.003 0.000 0.221 78 S C 1.641 176.185 174.600 -0.093 0.000 1.037 78 S CA 1.230 59.389 58.200 -0.070 0.000 1.060 78 S CB -0.901 62.252 63.200 -0.078 0.000 0.974 78 S HN 0.771 nan 8.310 nan 0.000 0.427 79 A N 1.322 124.082 122.820 -0.101 0.000 2.810 79 A HA 0.737 5.056 4.320 -0.003 0.000 0.247 79 A C 1.470 178.962 177.584 -0.154 0.000 1.576 79 A CA 0.362 52.337 52.037 -0.104 0.000 1.294 79 A CB -1.287 17.660 19.000 -0.089 0.000 0.976 79 A HN 0.720 nan 8.150 nan 0.000 0.631 80 A N 1.118 123.784 122.820 -0.256 0.000 1.865 80 A HA 0.015 4.333 4.320 -0.003 0.000 0.216 80 A C 1.787 179.113 177.584 -0.431 0.000 1.315 80 A CA 1.079 52.794 52.037 -0.536 0.000 0.605 80 A CB -0.460 17.928 19.000 -1.019 0.000 0.984 80 A HN 0.601 nan 8.150 nan 0.000 0.470 81 D N 0.358 120.569 120.400 -0.316 0.000 2.378 81 D HA -0.072 4.566 4.640 -0.003 0.000 0.222 81 D C 1.520 177.810 176.300 -0.016 0.000 0.980 81 D CA 0.636 54.618 54.000 -0.030 0.000 0.907 81 D CB -0.463 40.402 40.800 0.108 0.000 0.899 81 D HN 0.510 nan 8.370 nan 0.000 0.527 82 I N -0.118 120.417 120.570 -0.057 0.000 2.761 82 I HA -0.059 4.110 4.170 -0.003 0.000 0.261 82 I C 0.535 176.650 176.117 -0.005 0.000 1.198 82 I CA 0.370 61.656 61.300 -0.024 0.000 1.482 82 I CB 0.164 38.144 38.000 -0.034 0.000 1.100 82 I HN -0.076 nan 8.210 nan 0.000 0.445 83 I N 0.652 121.213 120.570 -0.016 0.000 2.530 83 I HA 0.175 4.344 4.170 -0.003 0.000 0.297 83 I C -0.074 176.059 176.117 0.027 0.000 1.011 83 I CA -0.329 60.975 61.300 0.007 0.000 1.107 83 I CB 1.532 39.530 38.000 -0.003 0.000 1.285 83 I HN 0.007 nan 8.210 nan 0.000 0.436 84 D N 5.738 126.159 120.400 0.035 0.000 2.501 84 D HA 0.225 4.863 4.640 -0.003 0.000 0.226 84 D C -0.208 176.107 176.300 0.025 0.000 1.198 84 D CA 0.228 54.251 54.000 0.039 0.000 0.830 84 D CB 1.530 42.355 40.800 0.042 0.000 1.014 84 D HN 0.122 nan 8.370 nan 0.000 0.496 85 L N 1.104 122.344 121.223 0.029 0.000 3.111 85 L HA 0.435 4.774 4.340 -0.003 0.000 0.259 85 L C -2.035 174.867 176.870 0.054 0.000 0.946 85 L CA -0.206 54.649 54.840 0.025 0.000 1.119 85 L CB 1.079 43.128 42.059 -0.017 0.000 1.698 85 L HN -0.108 nan 8.230 nan 0.000 0.540 86 A N 5.707 128.587 122.820 0.100 0.000 2.325 86 A HA 0.875 5.193 4.320 -0.003 0.000 0.333 86 A C -1.104 176.582 177.584 0.169 0.000 1.155 86 A CA -0.571 51.587 52.037 0.202 0.000 0.814 86 A CB 1.508 20.714 19.000 0.344 0.000 1.206 86 A HN 0.665 nan 8.150 nan 0.000 0.482 87 L N 2.604 123.961 121.223 0.223 0.000 2.316 87 L HA 0.354 4.693 4.340 -0.003 0.000 0.280 87 L C -1.267 175.758 176.870 0.259 0.000 1.006 87 L CA -0.569 54.369 54.840 0.164 0.000 0.836 87 L CB 1.358 43.472 42.059 0.091 0.000 1.221 87 L HN 0.532 nan 8.230 nan 0.000 0.418 88 I N 4.500 125.166 120.570 0.159 0.000 2.282 88 I HA 0.128 4.296 4.170 -0.003 0.000 0.290 88 I C 0.173 176.354 176.117 0.106 0.000 1.090 88 I CA -0.149 61.230 61.300 0.132 0.000 1.231 88 I CB 1.183 39.174 38.000 -0.015 0.000 1.434 88 I HN 0.151 nan 8.210 nan 0.000 0.487 89 V N 7.457 127.455 119.914 0.140 0.000 2.385 89 V HA 0.421 4.539 4.120 -0.003 0.000 0.269 89 V C 0.148 176.294 176.094 0.088 0.000 1.043 89 V CA -0.650 61.709 62.300 0.099 0.000 0.906 89 V CB 1.129 33.010 31.823 0.097 0.000 0.995 89 V HN 0.466 nan 8.190 nan 0.000 0.467 90 V N 1.464 121.415 119.914 0.060 0.000 2.604 90 V HA 0.618 4.737 4.120 -0.003 0.000 0.305 90 V C -0.290 175.830 176.094 0.043 0.000 1.043 90 V CA -0.821 61.508 62.300 0.047 0.000 0.888 90 V CB 1.965 33.806 31.823 0.030 0.000 0.995 90 V HN 0.730 nan 8.190 nan 0.000 0.429 91 D N 3.277 123.703 120.400 0.043 0.000 2.425 91 D HA 0.372 5.010 4.640 -0.003 0.000 0.247 91 D C 1.127 177.443 176.300 0.027 0.000 1.147 91 D CA 0.760 54.788 54.000 0.046 0.000 0.879 91 D CB 2.093 42.929 40.800 0.061 0.000 1.179 91 D HN 0.880 nan 8.370 nan 0.000 0.456 92 A N 5.467 128.301 122.820 0.023 0.000 1.851 92 A HA -0.201 4.118 4.320 -0.003 0.000 0.216 92 A C 1.836 179.422 177.584 0.003 0.000 1.195 92 A CA 1.500 53.545 52.037 0.014 0.000 0.622 92 A CB -0.450 18.558 19.000 0.014 0.000 0.831 92 A HN 0.694 nan 8.150 nan 0.000 0.444 93 K N -0.285 120.110 120.400 -0.009 0.000 2.643 93 K HA -0.034 4.285 4.320 -0.003 0.000 0.193 93 K C 0.485 177.077 176.600 -0.013 0.000 1.027 93 K CA 1.116 57.390 56.287 -0.021 0.000 1.033 93 K CB -0.137 32.332 32.500 -0.051 0.000 0.827 93 K HN 0.637 nan 8.250 nan 0.000 0.500 94 E N -1.016 119.184 120.200 0.000 0.000 2.671 94 E HA 0.074 4.422 4.350 -0.003 0.000 0.204 94 E C -0.064 176.540 176.600 0.006 0.000 0.940 94 E CA 0.131 56.535 56.400 0.006 0.000 1.328 94 E CB 0.910 30.622 29.700 0.019 0.000 1.214 94 E HN 0.454 nan 8.360 nan 0.000 0.624 95 G N 3.390 112.194 108.800 0.007 0.000 2.990 95 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.424 95 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.424 95 G C -2.296 172.607 174.900 0.005 0.000 1.484 95 G CA -0.405 44.698 45.100 0.005 0.000 0.986 95 G HN 0.052 nan 8.290 nan 0.000 0.557 96 P HA 0.172 nan 4.420 nan 0.000 0.270 96 P C -0.151 177.145 177.300 -0.008 0.000 1.227 96 P CA 0.248 63.347 63.100 -0.001 0.000 0.788 96 P CB 0.572 32.264 31.700 -0.013 0.000 0.926 97 K N -0.062 120.334 120.400 -0.006 0.000 2.098 97 K HA 0.189 4.508 4.320 -0.003 0.000 0.258 97 K C 1.828 178.408 176.600 -0.034 0.000 0.973 97 K CA -0.281 55.999 56.287 -0.012 0.000 0.898 97 K CB 0.398 32.899 32.500 0.000 0.000 1.057 97 K HN 0.476 nan 8.250 nan 0.000 0.447 98 T N -0.716 113.818 114.554 -0.033 0.000 2.684 98 T HA -0.290 4.058 4.350 -0.003 0.000 0.267 98 T C 1.494 176.135 174.700 -0.099 0.000 1.032 98 T CA 1.528 63.599 62.100 -0.049 0.000 1.155 98 T CB -0.157 68.693 68.868 -0.030 0.000 0.857 98 T HN 0.471 nan 8.240 nan 0.000 0.457 99 Q N 1.046 120.774 119.800 -0.120 0.000 1.990 99 Q HA -0.085 4.254 4.340 -0.003 0.000 0.200 99 Q C 2.979 178.667 176.000 -0.520 0.000 0.980 99 Q CA 2.245 57.859 55.803 -0.315 0.000 0.832 99 Q CB -1.536 27.104 28.738 -0.164 0.000 0.897 99 Q HN 0.931 nan 8.270 nan 0.000 0.427 100 T N -1.022 113.390 114.554 -0.236 0.000 2.771 100 T HA -0.277 4.072 4.350 -0.003 0.000 0.262 100 T C 1.884 176.468 174.700 -0.193 0.000 1.027 100 T CA 1.994 64.022 62.100 -0.121 0.000 1.159 100 T CB -0.966 67.891 68.868 -0.018 0.000 0.844 100 T HN 0.434 nan 8.240 nan 0.000 0.478 101 G N 1.309 109.999 108.800 -0.184 0.000 2.408 101 G HA2 0.016 3.975 3.960 -0.003 0.000 0.215 101 G HA3 0.016 3.975 3.960 -0.003 0.000 0.215 101 G C 1.431 176.241 174.900 -0.151 0.000 1.156 101 G CA 0.626 45.642 45.100 -0.140 0.000 0.793 101 G HN 0.729 nan 8.290 nan 0.000 0.535 102 E N 0.573 120.651 120.200 -0.203 0.000 2.023 102 E HA -0.194 4.154 4.350 -0.003 0.000 0.196 102 E C 2.250 178.810 176.600 -0.066 0.000 1.003 102 E CA 1.252 57.574 56.400 -0.131 0.000 0.809 102 E CB -0.474 29.140 29.700 -0.144 0.000 0.755 102 E HN 0.388 nan 8.360 nan 0.000 0.449 103 H N 0.758 119.786 119.070 -0.071 0.000 2.292 103 H HA -0.185 4.369 4.556 -0.003 0.000 0.292 103 H C 2.228 177.416 175.328 -0.234 0.000 1.100 103 H CA 1.710 57.673 56.048 -0.142 0.000 1.238 103 H CB -0.679 28.911 29.762 -0.287 0.000 1.355 103 H HN 0.205 nan 8.280 nan 0.000 0.484 104 M N -0.448 119.054 119.600 -0.163 0.000 2.073 104 M HA -0.166 4.313 4.480 -0.003 0.000 0.258 104 M C 2.285 178.540 176.300 -0.074 0.000 1.070 104 M CA 1.294 56.494 55.300 -0.167 0.000 1.103 104 M CB -0.324 32.186 32.600 -0.150 0.000 1.321 104 M HN 0.105 nan 8.290 nan 0.000 0.405 105 L N 0.346 121.533 121.223 -0.061 0.000 2.456 105 L HA -0.060 4.279 4.340 -0.003 0.000 0.224 105 L C 1.815 178.659 176.870 -0.044 0.000 1.148 105 L CA 1.448 56.250 54.840 -0.064 0.000 0.825 105 L CB -0.436 41.579 42.059 -0.075 0.000 0.937 105 L HN 0.258 nan 8.230 nan 0.000 0.450 106 I N -1.965 118.634 120.570 0.049 0.000 2.296 106 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 106 I C 2.129 178.418 176.117 0.287 0.000 1.087 106 I CA 0.755 62.166 61.300 0.185 0.000 1.393 106 I CB -0.332 37.787 38.000 0.198 0.000 1.093 106 I HN 0.080 nan 8.210 nan 0.000 0.421 107 L N 0.738 122.060 121.223 0.165 0.000 2.081 107 L HA -0.264 4.074 4.340 -0.003 0.000 0.212 107 L C 2.187 179.188 176.870 0.219 0.000 1.080 107 L CA 1.693 56.640 54.840 0.179 0.000 0.754 107 L CB -0.892 41.203 42.059 0.061 0.000 0.893 107 L HN 0.338 nan 8.230 nan 0.000 0.433 108 D N -0.417 120.061 120.400 0.129 0.000 2.178 108 D HA -0.229 4.409 4.640 -0.003 0.000 0.201 108 D C 1.908 178.318 176.300 0.182 0.000 0.980 108 D CA 1.243 55.301 54.000 0.098 0.000 0.842 108 D CB -0.058 40.753 40.800 0.018 0.000 0.948 108 D HN 0.418 nan 8.370 nan 0.000 0.472 109 H N -2.090 117.071 119.070 0.152 0.000 2.556 109 H HA 0.102 4.656 4.556 -0.002 0.000 0.273 109 H C 0.077 175.347 175.328 -0.095 0.000 1.030 109 H CA -0.119 55.963 56.048 0.057 0.000 1.156 109 H CB 0.184 30.011 29.762 0.109 0.000 1.326 109 H HN 0.191 nan 8.280 nan 0.000 0.609 110 F N -0.417 119.616 119.950 0.137 0.000 2.859 110 F HA 0.117 4.643 4.527 -0.003 0.000 0.324 110 F C 0.402 176.226 175.800 0.041 0.000 1.158 110 F CA -0.493 57.558 58.000 0.085 0.000 1.147 110 F CB 0.409 39.465 39.000 0.094 0.000 1.137 110 F HN 0.044 nan 8.300 nan 0.000 0.516 111 N N -0.243 118.535 118.700 0.130 0.000 2.809 111 N HA -0.215 4.523 4.740 -0.003 0.000 0.244 111 N C -0.041 175.519 175.510 0.084 0.000 1.018 111 N CA 0.785 53.871 53.050 0.059 0.000 0.917 111 N CB -1.364 37.136 38.487 0.021 0.000 1.130 111 N HN 0.170 nan 8.380 nan 0.000 0.591 112 I N 3.125 123.779 120.570 0.139 0.000 2.849 112 I HA 0.018 4.187 4.170 -0.003 0.000 0.288 112 I C -1.540 174.619 176.117 0.069 0.000 1.156 112 I CA -1.092 60.273 61.300 0.108 0.000 1.394 112 I CB -1.018 37.057 38.000 0.124 0.000 1.462 112 I HN -0.057 nan 8.210 nan 0.000 0.587 113 P HA 0.208 nan 4.420 nan 0.000 0.271 113 P C -0.119 177.198 177.300 0.030 0.000 1.226 113 P CA 0.015 63.132 63.100 0.028 0.000 0.765 113 P CB 1.044 32.755 31.700 0.018 0.000 0.835 114 I N 0.861 121.444 120.570 0.022 0.000 3.217 114 I HA 0.667 4.836 4.170 -0.003 0.000 0.308 114 I C -0.281 175.847 176.117 0.018 0.000 1.091 114 I CA -1.699 59.615 61.300 0.025 0.000 1.013 114 I CB 1.705 39.706 38.000 0.003 0.000 1.250 114 I HN 0.121 nan 8.210 nan 0.000 0.496 115 I N 2.151 122.736 120.570 0.025 0.000 2.563 115 I HA 0.253 4.422 4.170 -0.003 0.000 0.285 115 I C -0.728 175.404 176.117 0.025 0.000 1.123 115 I CA -0.704 60.608 61.300 0.020 0.000 1.059 115 I CB 1.958 39.970 38.000 0.020 0.000 1.229 115 I HN 0.291 nan 8.210 nan 0.000 0.442 116 V N 6.603 126.525 119.914 0.014 0.000 2.614 116 V HA 0.184 4.303 4.120 -0.003 0.000 0.291 116 V C 0.205 176.312 176.094 0.021 0.000 1.049 116 V CA -0.287 62.023 62.300 0.017 0.000 1.038 116 V CB 1.492 33.319 31.823 0.006 0.000 0.980 116 V HN 0.441 nan 8.190 nan 0.000 0.481 117 V N 6.511 126.444 119.914 0.032 0.000 2.289 117 V HA 0.319 4.437 4.120 -0.003 0.000 0.272 117 V C -0.105 176.008 176.094 0.033 0.000 1.026 117 V CA -0.515 61.804 62.300 0.030 0.000 0.807 117 V CB 0.971 32.818 31.823 0.040 0.000 1.044 117 V HN 0.661 nan 8.190 nan 0.000 0.443 118 I N 3.975 124.561 120.570 0.026 0.000 2.574 118 I HA 0.079 4.247 4.170 -0.003 0.000 0.291 118 I C 1.127 177.265 176.117 0.035 0.000 1.131 118 I CA 1.302 62.619 61.300 0.029 0.000 1.352 118 I CB 0.717 38.732 38.000 0.025 0.000 1.431 118 I HN 0.592 nan 8.210 nan 0.000 0.543 119 T N 5.118 119.697 114.554 0.042 0.000 2.824 119 T HA 0.221 4.570 4.350 -0.003 0.000 0.277 119 T C 0.860 175.589 174.700 0.048 0.000 0.975 119 T CA -0.544 61.586 62.100 0.049 0.000 0.966 119 T CB 0.410 69.314 68.868 0.060 0.000 1.054 119 T HN 0.722 nan 8.240 nan 0.000 0.533 120 K N 0.811 121.244 120.400 0.055 0.000 3.020 120 K HA -0.177 4.142 4.320 -0.003 0.000 0.266 120 K C 1.025 177.640 176.600 0.025 0.000 1.067 120 K CA 0.852 57.164 56.287 0.043 0.000 0.780 120 K CB -1.437 31.085 32.500 0.037 0.000 1.220 120 K HN 0.494 nan 8.250 nan 0.000 0.483 121 S N 0.372 116.094 115.700 0.037 0.000 2.584 121 S HA -0.116 4.353 4.470 -0.003 0.000 0.240 121 S C 1.251 175.872 174.600 0.036 0.000 0.975 121 S CA 1.152 59.374 58.200 0.037 0.000 0.949 121 S CB -0.051 63.181 63.200 0.053 0.000 0.761 121 S HN 0.579 nan 8.310 nan 0.000 0.536 122 D N 2.247 122.666 120.400 0.031 0.000 2.113 122 D HA -0.133 4.506 4.640 -0.003 0.000 0.206 122 D C 1.135 177.441 176.300 0.010 0.000 0.979 122 D CA 0.888 54.904 54.000 0.027 0.000 0.862 122 D CB -1.084 39.734 40.800 0.030 0.000 1.013 122 D HN 0.624 nan 8.370 nan 0.000 0.455 123 N N 1.224 119.921 118.700 -0.004 0.000 2.375 123 N HA 0.189 4.927 4.740 -0.003 0.000 0.220 123 N C -0.582 174.915 175.510 -0.021 0.000 1.170 123 N CA -0.275 52.766 53.050 -0.014 0.000 0.833 123 N CB 0.295 38.767 38.487 -0.025 0.000 1.069 123 N HN 0.217 nan 8.380 nan 0.000 0.479 124 A N -0.253 122.559 122.820 -0.014 0.000 2.330 124 A HA 0.725 5.043 4.320 -0.003 0.000 0.313 124 A C 0.708 178.289 177.584 -0.005 0.000 1.124 124 A CA -0.545 51.483 52.037 -0.015 0.000 0.774 124 A CB 0.785 19.775 19.000 -0.017 0.000 1.198 124 A HN 0.250 nan 8.150 nan 0.000 0.465 125 G N 0.894 109.690 108.800 -0.007 0.000 2.670 125 G HA2 0.295 4.254 3.960 -0.003 0.000 0.233 125 G HA3 0.295 4.254 3.960 -0.003 0.000 0.233 125 G C 0.760 175.661 174.900 0.002 0.000 1.251 125 G CA 0.519 45.617 45.100 -0.003 0.000 0.849 125 G HN 0.754 nan 8.290 nan 0.000 0.588 126 T N 0.866 115.423 114.554 0.004 0.000 3.113 126 T HA -0.028 4.320 4.350 -0.003 0.000 0.263 126 T C 1.953 176.657 174.700 0.007 0.000 1.143 126 T CA 1.105 63.211 62.100 0.009 0.000 1.090 126 T CB -0.002 68.873 68.868 0.011 0.000 0.922 126 T HN 0.563 nan 8.240 nan 0.000 0.521 127 E N 2.176 122.378 120.200 0.003 0.000 1.996 127 E HA -0.135 4.213 4.350 -0.003 0.000 0.197 127 E C 2.133 178.734 176.600 0.002 0.000 1.002 127 E CA 1.129 57.529 56.400 0.002 0.000 0.840 127 E CB -0.498 29.201 29.700 -0.001 0.000 0.786 127 E HN 0.583 nan 8.360 nan 0.000 0.469 128 E N 0.811 121.010 120.200 -0.001 0.000 2.108 128 E HA -0.221 4.128 4.350 -0.003 0.000 0.203 128 E C 2.328 178.929 176.600 0.003 0.000 1.022 128 E CA 1.325 57.725 56.400 -0.001 0.000 0.823 128 E CB -0.417 29.280 29.700 -0.006 0.000 0.744 128 E HN 0.244 nan 8.360 nan 0.000 0.456 129 I N 0.871 121.445 120.570 0.006 0.000 2.145 129 I HA -0.350 3.819 4.170 -0.003 0.000 0.244 129 I C 2.522 178.647 176.117 0.013 0.000 1.075 129 I CA 1.378 62.685 61.300 0.013 0.000 1.332 129 I CB -0.356 37.656 38.000 0.019 0.000 1.033 129 I HN 0.060 nan 8.210 nan 0.000 0.410 130 K N 1.472 121.879 120.400 0.011 0.000 1.965 130 K HA -0.186 4.133 4.320 -0.003 0.000 0.214 130 K C 2.185 178.789 176.600 0.007 0.000 1.042 130 K CA 1.573 57.866 56.287 0.010 0.000 0.950 130 K CB -0.570 31.935 32.500 0.009 0.000 0.733 130 K HN 0.003 nan 8.250 nan 0.000 0.441 131 R N -0.255 120.248 120.500 0.004 0.000 2.265 131 R HA -0.288 4.051 4.340 -0.003 0.000 0.256 131 R C 1.842 178.143 176.300 0.001 0.000 1.120 131 R CA 2.797 58.898 56.100 0.001 0.000 0.956 131 R CB -1.168 29.132 30.300 -0.000 0.000 0.925 131 R HN 0.476 nan 8.270 nan 0.000 0.448 132 T N 0.153 114.708 114.554 0.003 0.000 2.607 132 T HA -0.228 4.121 4.350 -0.003 0.000 0.267 132 T C 1.657 176.359 174.700 0.003 0.000 1.049 132 T CA 1.782 63.884 62.100 0.003 0.000 1.162 132 T CB -0.375 68.497 68.868 0.007 0.000 0.863 132 T HN 0.501 nan 8.240 nan 0.000 0.424 133 E N 0.374 120.577 120.200 0.006 0.000 2.085 133 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 133 E C 2.303 178.904 176.600 0.001 0.000 0.994 133 E CA 1.017 57.420 56.400 0.005 0.000 0.801 133 E CB -0.146 29.559 29.700 0.009 0.000 0.743 133 E HN 0.371 nan 8.360 nan 0.000 0.453 134 M N 0.285 119.886 119.600 0.001 0.000 2.163 134 M HA -0.260 4.218 4.480 -0.003 0.000 0.258 134 M C 2.434 178.731 176.300 -0.004 0.000 1.071 134 M CA 1.698 56.998 55.300 -0.001 0.000 1.093 134 M CB -0.702 31.898 32.600 -0.001 0.000 1.285 134 M HN 0.268 nan 8.290 nan 0.000 0.420 135 I N -0.307 120.260 120.570 -0.005 0.000 2.163 135 I HA -0.358 3.811 4.170 -0.003 0.000 0.243 135 I C 2.599 178.709 176.117 -0.011 0.000 1.085 135 I CA 1.076 62.370 61.300 -0.009 0.000 1.347 135 I CB -0.490 37.505 38.000 -0.009 0.000 1.044 135 I HN 0.327 nan 8.210 nan 0.000 0.408 136 M N 0.568 120.163 119.600 -0.009 0.000 2.065 136 M HA -0.222 4.256 4.480 -0.003 0.000 0.259 136 M C 2.323 178.615 176.300 -0.013 0.000 1.069 136 M CA 1.810 57.102 55.300 -0.012 0.000 1.110 136 M CB -1.218 31.378 32.600 -0.007 0.000 1.328 136 M HN 0.076 nan 8.290 nan 0.000 0.405 137 K N 1.292 121.687 120.400 -0.008 0.000 2.000 137 K HA -0.163 4.155 4.320 -0.003 0.000 0.218 137 K C 1.996 178.591 176.600 -0.010 0.000 1.053 137 K CA 2.771 59.053 56.287 -0.007 0.000 0.946 137 K CB -0.878 31.620 32.500 -0.003 0.000 0.723 137 K HN 0.449 nan 8.250 nan 0.000 0.446 138 S N 0.019 115.713 115.700 -0.010 0.000 2.420 138 S HA -0.186 4.283 4.470 -0.003 0.000 0.237 138 S C 2.151 176.741 174.600 -0.016 0.000 1.023 138 S CA 1.583 59.776 58.200 -0.012 0.000 0.991 138 S CB -0.681 62.513 63.200 -0.011 0.000 0.792 138 S HN 0.367 nan 8.310 nan 0.000 0.488 139 I N 1.086 121.644 120.570 -0.019 0.000 2.286 139 I HA -0.081 4.088 4.170 -0.003 0.000 0.245 139 I C 2.379 178.480 176.117 -0.026 0.000 1.104 139 I CA 0.898 62.183 61.300 -0.026 0.000 1.397 139 I CB -0.338 37.642 38.000 -0.032 0.000 1.072 139 I HN 0.264 nan 8.210 nan 0.000 0.417 140 L N 0.182 121.392 121.223 -0.023 0.000 2.081 140 L HA -0.298 4.041 4.340 -0.003 0.000 0.212 140 L C 2.614 179.474 176.870 -0.016 0.000 1.080 140 L CA 1.498 56.326 54.840 -0.020 0.000 0.754 140 L CB -0.592 41.459 42.059 -0.014 0.000 0.893 140 L HN 0.274 nan 8.230 nan 0.000 0.433 141 Q N -0.355 119.437 119.800 -0.014 0.000 2.096 141 Q HA -0.181 4.157 4.340 -0.003 0.000 0.204 141 Q C 2.366 178.355 176.000 -0.018 0.000 0.982 141 Q CA 1.905 57.700 55.803 -0.013 0.000 0.850 141 Q CB -0.441 28.290 28.738 -0.012 0.000 0.901 141 Q HN 0.399 nan 8.270 nan 0.000 0.422 142 S N 0.590 116.276 115.700 -0.025 0.000 2.413 142 S HA -0.221 4.248 4.470 -0.003 0.000 0.237 142 S C 1.337 175.911 174.600 -0.044 0.000 1.044 142 S CA 1.323 59.503 58.200 -0.034 0.000 1.024 142 S CB -1.224 61.957 63.200 -0.032 0.000 0.829 142 S HN 0.746 nan 8.310 nan 0.000 0.475 143 T N -0.682 113.854 114.554 -0.030 0.000 2.718 143 T HA 0.029 4.378 4.350 -0.003 0.000 0.377 143 T C 0.906 175.624 174.700 0.029 0.000 1.072 143 T CA 0.604 62.694 62.100 -0.016 0.000 1.065 143 T CB 0.120 68.987 68.868 -0.001 0.000 1.194 143 T HN 0.474 nan 8.240 nan 0.000 0.517 144 H N -0.331 118.702 119.070 -0.061 0.000 2.317 144 H HA 0.195 4.749 4.556 -0.003 0.000 0.291 144 H C 2.157 177.462 175.328 -0.037 0.000 0.999 144 H CA 0.224 56.241 56.048 -0.051 0.000 1.336 144 H CB 0.407 30.145 29.762 -0.038 0.000 1.485 144 H HN 0.696 nan 8.280 nan 0.000 0.597 145 N N 1.057 119.774 118.700 0.028 0.000 2.499 145 N HA -0.031 4.707 4.740 -0.003 0.000 0.182 145 N C 1.229 176.730 175.510 -0.016 0.000 1.034 145 N CA 0.225 53.239 53.050 -0.060 0.000 0.882 145 N CB -0.046 38.362 38.487 -0.131 0.000 1.125 145 N HN 0.269 nan 8.380 nan 0.000 0.436 146 L N 1.389 122.611 121.223 -0.001 0.000 2.962 146 L HA 0.080 4.418 4.340 -0.003 0.000 0.263 146 L C 1.653 178.523 176.870 -0.001 0.000 1.152 146 L CA 0.099 54.938 54.840 -0.001 0.000 0.954 146 L CB -0.353 41.706 42.059 -0.000 0.000 1.213 146 L HN 0.004 nan 8.230 nan 0.000 0.422 147 K N 1.172 121.574 120.400 0.004 0.000 2.063 147 K HA -0.111 4.207 4.320 -0.003 0.000 0.208 147 K C 0.563 177.163 176.600 -0.000 0.000 1.048 147 K CA 1.271 57.561 56.287 0.005 0.000 0.928 147 K CB -0.172 32.334 32.500 0.011 0.000 0.713 147 K HN 0.449 nan 8.250 nan 0.000 0.442 148 N N 0.536 119.235 118.700 -0.001 0.000 2.610 148 N HA 0.099 4.837 4.740 -0.003 0.000 0.309 148 N C -0.917 174.592 175.510 -0.001 0.000 1.536 148 N CA -0.116 52.933 53.050 -0.001 0.000 0.954 148 N CB 0.971 39.458 38.487 0.000 0.000 1.310 148 N HN -0.091 nan 8.380 nan 0.000 0.502 149 S N -0.371 115.328 115.700 -0.002 0.000 2.626 149 S HA 0.277 4.745 4.470 -0.003 0.000 0.257 149 S C 0.447 175.048 174.600 0.000 0.000 1.288 149 S CA -0.503 57.696 58.200 -0.001 0.000 0.980 149 S CB 0.508 63.706 63.200 -0.003 0.000 0.975 149 S HN 0.240 nan 8.310 nan 0.000 0.577 150 S N 1.025 116.726 115.700 0.001 0.000 2.452 150 S HA 0.425 4.894 4.470 -0.003 0.000 0.284 150 S C -0.275 174.326 174.600 0.001 0.000 1.171 150 S CA -0.510 57.690 58.200 0.001 0.000 1.064 150 S CB -0.134 63.066 63.200 0.001 0.000 0.967 150 S HN 0.426 nan 8.310 nan 0.000 0.484 151 I N 4.078 124.648 120.570 0.001 0.000 2.330 151 I HA 0.413 4.581 4.170 -0.003 0.000 0.289 151 I C -0.575 175.542 176.117 0.000 0.000 1.001 151 I CA -0.348 60.953 61.300 0.002 0.000 1.193 151 I CB 0.866 38.869 38.000 0.004 0.000 1.345 151 I HN 0.449 nan 8.210 nan 0.000 0.461 152 I N 8.640 129.208 120.570 -0.003 0.000 2.354 152 I HA 0.276 4.444 4.170 -0.003 0.000 0.286 152 I C -2.021 174.093 176.117 -0.005 0.000 1.007 152 I CA -1.745 59.545 61.300 -0.015 0.000 1.167 152 I CB 1.908 39.887 38.000 -0.034 0.000 1.320 152 I HN 0.338 nan 8.210 nan 0.000 0.458 153 P HA 0.154 nan 4.420 nan 0.000 0.226 153 P C 0.054 177.375 177.300 0.035 0.000 1.783 153 P CA 0.186 63.303 63.100 0.029 0.000 0.980 153 P CB 0.260 31.988 31.700 0.047 0.000 1.967 154 I N 0.181 120.757 120.570 0.011 0.000 3.079 154 I HA 0.226 4.394 4.170 -0.003 0.000 0.295 154 I C 0.485 176.633 176.117 0.050 0.000 1.094 154 I CA -0.058 61.248 61.300 0.009 0.000 1.295 154 I CB 1.350 39.340 38.000 -0.018 0.000 1.443 154 I HN 0.143 nan 8.210 nan 0.000 0.607 155 S N 2.533 118.273 115.700 0.067 0.000 2.709 155 S HA 0.770 5.239 4.470 -0.003 0.000 0.302 155 S C 0.169 174.808 174.600 0.065 0.000 1.127 155 S CA 0.037 58.282 58.200 0.074 0.000 0.905 155 S CB 1.694 64.953 63.200 0.098 0.000 1.151 155 S HN 0.749 nan 8.310 nan 0.000 0.510 156 A N 1.756 124.613 122.820 0.061 0.000 2.010 156 A HA 0.354 4.672 4.320 -0.003 0.000 0.210 156 A C 1.693 179.310 177.584 0.055 0.000 1.479 156 A CA 0.043 52.114 52.037 0.057 0.000 0.748 156 A CB -0.527 18.507 19.000 0.057 0.000 1.125 156 A HN 0.666 nan 8.150 nan 0.000 0.522 157 K N 0.565 120.995 120.400 0.051 0.000 2.209 157 K HA -0.045 4.273 4.320 -0.003 0.000 0.204 157 K C 1.687 178.317 176.600 0.051 0.000 1.048 157 K CA 1.745 58.059 56.287 0.044 0.000 0.940 157 K CB -0.669 31.852 32.500 0.036 0.000 0.729 157 K HN 0.547 nan 8.250 nan 0.000 0.451 158 T N -1.288 113.305 114.554 0.066 0.000 3.139 158 T HA 0.198 4.546 4.350 -0.003 0.000 0.226 158 T C 1.339 176.099 174.700 0.101 0.000 1.010 158 T CA 1.286 63.439 62.100 0.088 0.000 1.487 158 T CB -0.241 68.701 68.868 0.124 0.000 1.204 158 T HN 0.367 nan 8.240 nan 0.000 0.437 159 G N 0.828 109.699 108.800 0.117 0.000 2.192 159 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.193 159 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.193 159 G C 0.089 175.059 174.900 0.117 0.000 0.999 159 G CA -0.221 44.935 45.100 0.095 0.000 0.659 159 G HN 0.503 nan 8.290 nan 0.000 0.503 160 F N 2.046 122.009 119.950 0.023 0.000 2.578 160 F HA 0.442 4.970 4.527 0.001 0.000 0.376 160 F C 1.431 177.246 175.800 0.024 0.000 1.085 160 F CA 1.643 59.656 58.000 0.021 0.000 1.260 160 F CB 0.903 39.913 39.000 0.018 0.000 1.095 160 F HN 1.073 nan 8.300 nan 0.000 0.573 161 G N 3.430 111.715 108.800 -0.859 0.000 2.352 161 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.204 161 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.204 161 G C 0.867 175.584 174.900 -0.305 0.000 1.004 161 G CA -0.086 44.590 45.100 -0.706 0.000 0.648 161 G HN 0.745 nan 8.290 nan 0.000 0.491 162 V N 2.523 122.338 119.914 -0.164 0.000 2.363 162 V HA -0.246 3.872 4.120 -0.003 0.000 0.254 162 V C 2.653 178.710 176.094 -0.061 0.000 1.074 162 V CA 2.971 65.233 62.300 -0.063 0.000 1.069 162 V CB -0.614 31.202 31.823 -0.011 0.000 0.659 162 V HN 0.672 nan 8.190 nan 0.000 0.455 163 D N 0.564 120.912 120.400 -0.086 0.000 2.087 163 D HA -0.203 4.436 4.640 -0.003 0.000 0.218 163 D C 1.881 178.143 176.300 -0.062 0.000 0.982 163 D CA 1.555 55.524 54.000 -0.052 0.000 0.900 163 D CB -0.584 40.195 40.800 -0.034 0.000 1.072 163 D HN 0.501 nan 8.370 nan 0.000 0.459 164 E N 0.962 121.101 120.200 -0.102 0.000 2.208 164 E HA -0.194 4.155 4.350 -0.003 0.000 0.202 164 E C 2.141 178.703 176.600 -0.063 0.000 1.014 164 E CA 0.559 56.911 56.400 -0.080 0.000 0.819 164 E CB -0.509 29.117 29.700 -0.123 0.000 0.735 164 E HN 0.353 nan 8.360 nan 0.000 0.469 165 L N 0.908 122.081 121.223 -0.084 0.000 1.982 165 L HA -0.170 4.169 4.340 -0.003 0.000 0.206 165 L C 2.407 179.272 176.870 -0.009 0.000 1.078 165 L CA 1.828 56.640 54.840 -0.046 0.000 0.749 165 L CB -0.273 41.753 42.059 -0.054 0.000 0.894 165 L HN 0.060 nan 8.230 nan 0.000 0.436 166 K N -0.270 120.131 120.400 0.000 0.000 2.286 166 K HA -0.215 4.104 4.320 -0.003 0.000 0.203 166 K C 1.456 178.076 176.600 0.034 0.000 1.045 166 K CA 1.909 58.214 56.287 0.030 0.000 0.935 166 K CB -0.167 32.348 32.500 0.025 0.000 0.737 166 K HN 0.493 nan 8.250 nan 0.000 0.460 167 N N 0.859 119.569 118.700 0.017 0.000 2.336 167 N HA -0.105 4.633 4.740 -0.003 0.000 0.177 167 N C 1.669 177.195 175.510 0.027 0.000 1.018 167 N CA 0.487 53.553 53.050 0.027 0.000 0.878 167 N CB -0.248 38.247 38.487 0.014 0.000 0.997 167 N HN 0.144 nan 8.380 nan 0.000 0.433 168 L N 1.738 122.967 121.223 0.009 0.000 2.083 168 L HA 0.032 4.370 4.340 -0.003 0.000 0.209 168 L C 1.894 178.770 176.870 0.010 0.000 1.083 168 L CA 1.094 55.938 54.840 0.007 0.000 0.752 168 L CB -0.662 41.394 42.059 -0.005 0.000 0.899 168 L HN 0.061 nan 8.230 nan 0.000 0.433 169 I N -0.544 120.032 120.570 0.011 0.000 2.226 169 I HA -0.323 3.846 4.170 -0.003 0.000 0.245 169 I C 2.416 178.514 176.117 -0.031 0.000 1.100 169 I CA 0.859 62.154 61.300 -0.008 0.000 1.374 169 I CB -0.238 37.770 38.000 0.013 0.000 1.057 169 I HN 0.155 nan 8.210 nan 0.000 0.413 170 I N 0.680 121.273 120.570 0.039 0.000 2.163 170 I HA -0.198 3.970 4.170 -0.003 0.000 0.240 170 I C 2.676 178.860 176.117 0.111 0.000 1.081 170 I CA 1.682 63.064 61.300 0.137 0.000 1.353 170 I CB -1.868 36.256 38.000 0.207 0.000 1.054 170 I HN 0.232 nan 8.210 nan 0.000 0.407 171 T N 0.897 115.494 114.554 0.072 0.000 2.653 171 T HA -0.207 4.142 4.350 -0.003 0.000 0.268 171 T C 1.936 176.662 174.700 0.043 0.000 1.035 171 T CA 2.362 64.495 62.100 0.056 0.000 1.154 171 T CB -0.621 68.268 68.868 0.035 0.000 0.862 171 T HN 0.344 nan 8.240 nan 0.000 0.441 172 T N 2.129 116.695 114.554 0.020 0.000 2.652 172 T HA -0.001 4.347 4.350 -0.003 0.000 0.267 172 T C 2.031 176.729 174.700 -0.002 0.000 1.039 172 T CA 1.061 63.163 62.100 0.004 0.000 1.153 172 T CB -0.555 68.307 68.868 -0.011 0.000 0.863 172 T HN 0.201 nan 8.240 nan 0.000 0.428 173 L N 1.115 122.310 121.223 -0.048 0.000 2.017 173 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 173 L C 2.607 179.539 176.870 0.103 0.000 1.073 173 L CA 1.086 55.874 54.840 -0.087 0.000 0.745 173 L CB -0.565 41.171 42.059 -0.538 0.000 0.894 173 L HN 0.219 nan 8.230 nan 0.000 0.432 174 N N -0.014 118.796 118.700 0.183 0.000 2.039 174 N HA -0.167 4.572 4.740 -0.003 0.000 0.193 174 N C 1.558 177.129 175.510 0.102 0.000 1.044 174 N CA 1.445 54.607 53.050 0.185 0.000 0.847 174 N CB -0.764 37.815 38.487 0.153 0.000 1.030 174 N HN 0.326 nan 8.380 nan 0.000 0.422 175 N N 1.543 120.285 118.700 0.070 0.000 2.013 175 N HA -0.100 4.638 4.740 -0.003 0.000 0.195 175 N C 0.555 176.090 175.510 0.041 0.000 1.051 175 N CA 0.872 53.950 53.050 0.046 0.000 0.851 175 N CB -0.848 37.659 38.487 0.033 0.000 1.044 175 N HN 0.230 nan 8.380 nan 0.000 0.422 176 A N 2.259 125.100 122.820 0.036 0.000 2.513 176 A HA 0.014 4.332 4.320 -0.003 0.000 0.274 176 A C 0.018 177.630 177.584 0.046 0.000 1.115 176 A CA 0.090 52.146 52.037 0.032 0.000 0.792 176 A CB -0.575 18.439 19.000 0.023 0.000 1.053 176 A HN 0.281 nan 8.150 nan 0.000 0.515 177 E N 1.638 121.862 120.200 0.041 0.000 2.414 177 E HA 0.184 4.532 4.350 -0.003 0.000 0.263 177 E C -0.394 176.238 176.600 0.053 0.000 1.000 177 E CA 0.185 56.613 56.400 0.048 0.000 0.914 177 E CB 0.653 30.373 29.700 0.034 0.000 0.948 177 E HN 0.470 nan 8.360 nan 0.000 0.444 178 I N 4.783 125.392 120.570 0.065 0.000 2.464 178 I HA 0.276 4.444 4.170 -0.003 0.000 0.277 178 I C -0.799 175.351 176.117 0.055 0.000 1.040 178 I CA -0.480 60.861 61.300 0.068 0.000 1.153 178 I CB 0.191 38.250 38.000 0.099 0.000 1.274 178 I HN 0.379 nan 8.210 nan 0.000 0.469 179 I N 6.807 127.403 120.570 0.043 0.000 2.509 179 I HA 0.537 4.705 4.170 -0.003 0.000 0.293 179 I C 0.126 176.261 176.117 0.030 0.000 1.020 179 I CA -0.459 60.860 61.300 0.032 0.000 1.088 179 I CB 1.772 39.786 38.000 0.024 0.000 1.267 179 I HN 0.466 nan 8.210 nan 0.000 0.430 180 R N 3.414 123.928 120.500 0.023 0.000 2.604 180 R HA 0.436 4.774 4.340 -0.003 0.000 0.281 180 R C -1.169 175.134 176.300 0.006 0.000 1.020 180 R CA -0.736 55.374 56.100 0.018 0.000 0.899 180 R CB 1.219 31.534 30.300 0.025 0.000 1.205 180 R HN 0.680 nan 8.270 nan 0.000 0.450 181 N N 1.540 120.237 118.700 -0.004 0.000 2.416 181 N HA 0.007 4.745 4.740 -0.003 0.000 0.265 181 N C -0.476 175.022 175.510 -0.019 0.000 1.195 181 N CA 0.093 53.130 53.050 -0.021 0.000 0.943 181 N CB 0.790 39.252 38.487 -0.042 0.000 1.115 181 N HN 0.576 nan 8.380 nan 0.000 0.481 182 T N 2.439 116.985 114.554 -0.013 0.000 3.054 182 T HA 0.015 4.363 4.350 -0.003 0.000 0.255 182 T C 0.777 175.471 174.700 -0.010 0.000 1.035 182 T CA 0.041 62.141 62.100 -0.001 0.000 0.941 182 T CB 0.076 68.945 68.868 0.002 0.000 1.026 182 T HN 0.619 nan 8.240 nan 0.000 0.533 183 E N 2.301 122.482 120.200 -0.032 0.000 2.496 183 E HA 0.152 4.500 4.350 -0.003 0.000 0.202 183 E C -0.212 176.335 176.600 -0.089 0.000 1.021 183 E CA -0.334 56.042 56.400 -0.041 0.000 1.015 183 E CB 0.287 29.967 29.700 -0.033 0.000 1.102 183 E HN 0.403 nan 8.360 nan 0.000 0.452 184 S N -0.435 115.186 115.700 -0.131 0.000 2.536 184 S HA 0.362 4.830 4.470 -0.003 0.000 0.298 184 S C -0.094 174.363 174.600 -0.238 0.000 1.083 184 S CA -1.027 56.975 58.200 -0.330 0.000 0.995 184 S CB 0.406 63.346 63.200 -0.432 0.000 1.058 184 S HN 0.223 nan 8.310 nan 0.000 0.488 185 Y N -0.046 120.290 120.300 0.061 0.000 2.914 185 Y HA 0.259 4.807 4.550 -0.003 0.000 0.348 185 Y C 0.230 176.218 175.900 0.147 0.000 1.278 185 Y CA -1.478 56.676 58.100 0.090 0.000 1.491 185 Y CB -0.235 38.262 38.460 0.061 0.000 1.334 185 Y HN 0.593 nan 8.280 nan 0.000 0.650 186 F N 2.820 122.887 119.950 0.195 0.000 2.519 186 F HA 0.125 4.650 4.527 -0.003 0.000 0.381 186 F C 0.214 176.105 175.800 0.151 0.000 1.076 186 F CA -0.654 57.416 58.000 0.116 0.000 1.095 186 F CB -0.142 38.897 39.000 0.066 0.000 1.046 186 F HN 0.445 nan 8.300 nan 0.000 0.559 187 K N 7.392 127.688 120.400 -0.173 0.000 2.778 187 K HA 0.197 4.515 4.320 -0.003 0.000 0.238 187 K C -0.075 176.278 176.600 -0.412 0.000 1.233 187 K CA -0.185 56.007 56.287 -0.157 0.000 1.195 187 K CB 0.409 32.896 32.500 -0.020 0.000 1.743 187 K HN 0.590 nan 8.250 nan 0.000 0.418 188 M N 3.737 122.912 119.600 -0.709 0.000 2.129 188 M HA 0.340 4.819 4.480 -0.003 0.000 0.348 188 M C -2.579 173.559 176.300 -0.270 0.000 1.116 188 M CA -1.970 52.952 55.300 -0.630 0.000 1.022 188 M CB 1.315 33.303 32.600 -1.021 0.000 1.599 188 M HN 0.070 nan 8.290 nan 0.000 0.449 189 P HA 0.319 nan 4.420 nan 0.000 0.284 189 P C -1.562 175.696 177.300 -0.070 0.000 1.258 189 P CA -0.594 62.449 63.100 -0.094 0.000 0.824 189 P CB 1.270 32.929 31.700 -0.069 0.000 1.038 190 L N 2.841 124.026 121.223 -0.063 0.000 2.287 190 L HA 0.341 4.680 4.340 -0.003 0.000 0.287 190 L C 0.904 177.745 176.870 -0.047 0.000 1.022 190 L CA 0.463 55.275 54.840 -0.046 0.000 0.814 190 L CB 0.858 42.879 42.059 -0.063 0.000 1.217 190 L HN 0.236 nan 8.230 nan 0.000 0.420 191 D N -0.610 119.761 120.400 -0.047 0.000 2.725 191 D HA 0.087 4.725 4.640 -0.003 0.000 0.269 191 D C 0.107 176.298 176.300 -0.182 0.000 1.018 191 D CA 0.821 54.732 54.000 -0.147 0.000 0.956 191 D CB 0.350 41.013 40.800 -0.228 0.000 1.141 191 D HN 0.359 nan 8.370 nan 0.000 0.478 192 H N 0.368 119.518 119.070 0.133 0.000 2.641 192 H HA 0.698 5.252 4.556 -0.003 0.000 0.295 192 H C -0.731 174.727 175.328 0.217 0.000 1.070 192 H CA -0.631 55.554 56.048 0.229 0.000 1.257 192 H CB 0.946 30.911 29.762 0.339 0.000 1.393 192 H HN -0.005 nan 8.280 nan 0.000 0.464 193 A N 5.202 128.195 122.820 0.289 0.000 2.291 193 A HA 0.629 4.948 4.320 -0.003 0.000 0.311 193 A C -0.876 176.835 177.584 0.211 0.000 1.224 193 A CA -0.692 51.397 52.037 0.087 0.000 0.821 193 A CB 0.062 19.091 19.000 0.049 0.000 1.172 193 A HN 0.560 nan 8.150 nan 0.000 0.494 194 F N 1.497 121.490 119.950 0.071 0.000 2.601 194 F HA 0.846 5.371 4.527 -0.002 0.000 0.309 194 F C -3.013 172.811 175.800 0.040 0.000 1.089 194 F CA -2.640 55.391 58.000 0.052 0.000 0.940 194 F CB 1.911 40.936 39.000 0.042 0.000 1.273 194 F HN 0.296 nan 8.300 nan 0.000 0.450 195 P HA 0.536 nan 4.420 nan 0.000 0.290 195 P C -1.368 176.000 177.300 0.113 0.000 1.275 195 P CA -0.291 62.848 63.100 0.065 0.000 0.841 195 P CB 2.882 34.617 31.700 0.058 0.000 1.042 196 I N 2.625 123.233 120.570 0.063 0.000 2.533 196 I HA 0.231 4.400 4.170 -0.003 0.000 0.290 196 I C 1.292 177.433 176.117 0.040 0.000 1.056 196 I CA -0.833 60.512 61.300 0.074 0.000 1.057 196 I CB 2.110 40.158 38.000 0.080 0.000 1.240 196 I HN 0.181 nan 8.210 nan 0.000 0.423 197 K N 4.379 124.803 120.400 0.039 0.000 2.280 197 K HA 0.009 4.328 4.320 -0.003 0.000 0.202 197 K C 1.471 178.083 176.600 0.019 0.000 1.047 197 K CA 1.757 58.059 56.287 0.026 0.000 0.942 197 K CB -0.364 32.151 32.500 0.025 0.000 0.739 197 K HN 0.793 nan 8.250 nan 0.000 0.457 198 G N -0.386 108.427 108.800 0.021 0.000 2.499 198 G HA2 0.104 4.063 3.960 -0.003 0.000 0.213 198 G HA3 0.104 4.063 3.960 -0.003 0.000 0.213 198 G C 0.077 174.982 174.900 0.009 0.000 1.230 198 G CA 0.452 45.561 45.100 0.016 0.000 0.813 198 G HN 0.447 nan 8.290 nan 0.000 0.542 199 A N -0.352 122.472 122.820 0.006 0.000 2.312 199 A HA 0.639 4.958 4.320 -0.003 0.000 0.326 199 A C 1.596 179.173 177.584 -0.013 0.000 1.172 199 A CA 0.469 52.503 52.037 -0.005 0.000 0.821 199 A CB 0.855 19.850 19.000 -0.009 0.000 1.166 199 A HN 0.892 nan 8.150 nan 0.000 0.493 200 G N 1.494 110.284 108.800 -0.017 0.000 3.026 200 G HA2 -0.109 3.850 3.960 -0.003 0.000 0.247 200 G HA3 -0.109 3.850 3.960 -0.003 0.000 0.247 200 G C 0.737 175.618 174.900 -0.031 0.000 1.106 200 G CA 2.040 47.128 45.100 -0.021 0.000 0.754 200 G HN 1.869 nan 8.290 nan 0.000 0.899 201 T N -4.063 110.456 114.554 -0.058 0.000 2.868 201 T HA 0.566 4.914 4.350 -0.003 0.000 0.306 201 T C -0.981 173.614 174.700 -0.174 0.000 1.224 201 T CA -0.748 61.292 62.100 -0.100 0.000 1.012 201 T CB 2.210 71.024 68.868 -0.090 0.000 1.221 201 T HN 0.509 nan 8.240 nan 0.000 0.499 202 V N 1.706 121.411 119.914 -0.347 0.000 2.472 202 V HA 0.787 4.906 4.120 -0.003 0.000 0.290 202 V C 0.268 176.009 176.094 -0.588 0.000 1.037 202 V CA -0.702 61.286 62.300 -0.519 0.000 0.908 202 V CB 1.106 32.406 31.823 -0.872 0.000 0.985 202 V HN 1.073 nan 8.190 nan 0.000 0.454 203 V N 1.270 120.991 119.914 -0.321 0.000 2.876 203 V HA 0.903 5.021 4.120 -0.003 0.000 0.312 203 V C -0.448 175.623 176.094 -0.038 0.000 1.085 203 V CA -0.257 61.940 62.300 -0.171 0.000 0.945 203 V CB 2.164 33.936 31.823 -0.085 0.000 1.017 203 V HN 0.806 nan 8.190 nan 0.000 0.428 204 T N 1.543 116.137 114.554 0.066 0.000 2.906 204 T HA 0.979 5.328 4.350 -0.003 0.000 0.295 204 T C -0.048 174.713 174.700 0.102 0.000 1.075 204 T CA -0.190 61.998 62.100 0.146 0.000 1.005 204 T CB 1.657 70.728 68.868 0.338 0.000 1.136 204 T HN 1.910 nan 8.240 nan 0.000 0.498 205 G N 0.708 109.560 108.800 0.087 0.000 2.351 205 G HA2 0.380 4.339 3.960 -0.003 0.000 0.296 205 G HA3 0.380 4.339 3.960 -0.003 0.000 0.296 205 G C -0.898 174.019 174.900 0.028 0.000 1.685 205 G CA -0.942 44.183 45.100 0.041 0.000 0.936 205 G HN 0.692 nan 8.290 nan 0.000 0.714 206 T N 2.675 117.238 114.554 0.015 0.000 2.761 206 T HA 0.407 4.755 4.350 -0.003 0.000 0.296 206 T C 1.298 175.980 174.700 -0.031 0.000 0.934 206 T CA -0.030 62.081 62.100 0.018 0.000 1.091 206 T CB 0.483 69.367 68.868 0.027 0.000 0.896 206 T HN 0.462 nan 8.240 nan 0.000 0.515 207 I N 3.650 124.199 120.570 -0.035 0.000 2.752 207 I HA -0.050 4.118 4.170 -0.003 0.000 0.289 207 I C 1.692 177.750 176.117 -0.099 0.000 1.197 207 I CA -0.105 61.107 61.300 -0.147 0.000 1.432 207 I CB 0.272 38.238 38.000 -0.057 0.000 1.359 207 I HN 0.645 nan 8.210 nan 0.000 0.571 208 N N 5.218 123.833 118.700 -0.143 0.000 2.197 208 N HA 0.012 4.751 4.740 -0.003 0.000 0.184 208 N C -0.310 175.172 175.510 -0.046 0.000 1.030 208 N CA 1.391 54.401 53.050 -0.066 0.000 0.851 208 N CB 0.383 38.835 38.487 -0.057 0.000 1.003 208 N HN 0.561 nan 8.380 nan 0.000 0.430 209 K N -2.036 118.319 120.400 -0.075 0.000 2.555 209 K HA 0.552 4.871 4.320 -0.003 0.000 0.279 209 K C -0.603 175.988 176.600 -0.016 0.000 0.986 209 K CA -0.559 55.703 56.287 -0.043 0.000 0.880 209 K CB 1.958 34.423 32.500 -0.058 0.000 1.474 209 K HN 0.224 nan 8.250 nan 0.000 0.433 210 G N 0.516 109.326 108.800 0.015 0.000 2.782 210 G HA2 -0.159 3.800 3.960 -0.003 0.000 0.228 210 G HA3 -0.159 3.800 3.960 -0.003 0.000 0.228 210 G C -0.436 174.579 174.900 0.192 0.000 1.372 210 G CA -0.200 44.953 45.100 0.088 0.000 0.862 210 G HN 0.759 nan 8.290 nan 0.000 0.547 211 I N -3.662 117.032 120.570 0.206 0.000 3.516 211 I HA 0.962 5.130 4.170 -0.003 0.000 0.297 211 I C -0.210 175.892 176.117 -0.024 0.000 1.139 211 I CA -1.462 59.922 61.300 0.141 0.000 1.020 211 I CB 1.868 39.885 38.000 0.029 0.000 1.341 211 I HN 1.408 nan 8.210 nan 0.000 0.490 212 V N 1.028 120.817 119.914 -0.209 0.000 2.966 212 V HA 0.439 4.557 4.120 -0.003 0.000 0.288 212 V C -1.593 174.345 176.094 -0.259 0.000 1.380 212 V CA -0.470 61.557 62.300 -0.454 0.000 0.966 212 V CB 2.370 33.499 31.823 -1.155 0.000 1.115 212 V HN 0.849 nan 8.190 nan 0.000 0.436 213 K N 4.468 124.744 120.400 -0.206 0.000 2.203 213 K HA 0.720 5.038 4.320 -0.003 0.000 0.251 213 K C -0.769 175.758 176.600 -0.121 0.000 0.944 213 K CA -0.873 55.337 56.287 -0.128 0.000 0.829 213 K CB 2.383 34.830 32.500 -0.088 0.000 1.125 213 K HN 0.535 nan 8.250 nan 0.000 0.430 214 V N 1.857 121.719 119.914 -0.085 0.000 2.720 214 V HA 0.056 4.174 4.120 -0.003 0.000 0.307 214 V C 1.008 177.065 176.094 -0.062 0.000 1.071 214 V CA 1.329 63.589 62.300 -0.068 0.000 1.199 214 V CB 0.263 32.061 31.823 -0.042 0.000 0.900 214 V HN 1.027 nan 8.190 nan 0.000 0.494 215 G N 3.755 112.520 108.800 -0.059 0.000 2.473 215 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.289 215 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.289 215 G C -0.562 174.305 174.900 -0.055 0.000 1.084 215 G CA -0.003 45.068 45.100 -0.048 0.000 1.215 215 G HN 0.756 nan 8.290 nan 0.000 0.527 216 D N -0.335 120.024 120.400 -0.068 0.000 2.614 216 D HA 0.516 5.155 4.640 -0.003 0.000 0.264 216 D C -0.110 176.159 176.300 -0.051 0.000 1.092 216 D CA -0.705 53.254 54.000 -0.068 0.000 1.071 216 D CB 0.774 41.510 40.800 -0.106 0.000 1.443 216 D HN 0.044 nan 8.370 nan 0.000 0.528 217 E N 1.035 121.212 120.200 -0.038 0.000 2.026 217 E HA 0.272 4.620 4.350 -0.003 0.000 0.253 217 E C -0.112 176.484 176.600 -0.007 0.000 1.056 217 E CA -0.174 56.214 56.400 -0.021 0.000 0.927 217 E CB 0.234 29.926 29.700 -0.014 0.000 1.172 217 E HN 0.303 nan 8.360 nan 0.000 0.445 218 L N 1.149 122.370 121.223 -0.002 0.000 2.543 218 L HA 0.395 4.734 4.340 -0.003 0.000 0.231 218 L C 0.605 177.490 176.870 0.025 0.000 1.194 218 L CA -0.337 54.526 54.840 0.038 0.000 0.823 218 L CB 0.635 42.732 42.059 0.063 0.000 1.374 218 L HN 0.110 nan 8.230 nan 0.000 0.507 219 K N 0.046 120.467 120.400 0.034 0.000 2.656 219 K HA 0.264 4.583 4.320 -0.003 0.000 0.253 219 K C -1.590 175.003 176.600 -0.011 0.000 1.002 219 K CA -0.516 55.771 56.287 0.001 0.000 0.880 219 K CB 1.704 34.194 32.500 -0.016 0.000 1.232 219 K HN 0.235 nan 8.250 nan 0.000 0.456 220 V N 7.064 126.962 119.914 -0.026 0.000 2.359 220 V HA -0.018 4.100 4.120 -0.003 0.000 0.248 220 V C 1.750 177.808 176.094 -0.059 0.000 1.091 220 V CA 0.228 62.496 62.300 -0.052 0.000 1.103 220 V CB -0.157 31.627 31.823 -0.064 0.000 1.176 220 V HN 0.857 nan 8.190 nan 0.000 0.488 221 L N 6.593 127.779 121.223 -0.061 0.000 2.042 221 L HA -0.096 4.242 4.340 -0.003 0.000 0.210 221 L C 0.335 177.172 176.870 -0.056 0.000 1.076 221 L CA 1.607 56.413 54.840 -0.057 0.000 0.749 221 L CB -1.495 40.531 42.059 -0.055 0.000 0.893 221 L HN 0.536 nan 8.230 nan 0.000 0.432 222 P HA -0.194 nan 4.420 nan 0.000 0.220 222 P C 1.348 178.632 177.300 -0.027 0.000 1.144 222 P CA 1.812 64.873 63.100 -0.064 0.000 0.800 222 P CB 0.043 31.639 31.700 -0.173 0.000 0.772 223 I N -5.696 114.851 120.570 -0.039 0.000 4.033 223 I HA 0.352 4.520 4.170 -0.003 0.000 0.296 223 I C -0.039 176.067 176.117 -0.018 0.000 1.210 223 I CA 0.407 61.697 61.300 -0.016 0.000 1.341 223 I CB -0.141 37.850 38.000 -0.015 0.000 1.369 223 I HN -0.172 nan 8.210 nan 0.000 0.453 224 N N 1.113 119.796 118.700 -0.029 0.000 3.383 224 N HA -0.111 4.627 4.740 -0.003 0.000 0.251 224 N C -0.913 174.584 175.510 -0.023 0.000 1.104 224 N CA 0.397 53.431 53.050 -0.028 0.000 0.677 224 N CB -1.373 37.099 38.487 -0.024 0.000 1.140 224 N HN 0.572 nan 8.380 nan 0.000 0.579 225 M N 1.121 120.706 119.600 -0.025 0.000 2.181 225 M HA 0.408 4.886 4.480 -0.003 0.000 0.323 225 M C -0.483 175.806 176.300 -0.019 0.000 1.004 225 M CA -0.483 54.805 55.300 -0.020 0.000 0.941 225 M CB 1.469 34.057 32.600 -0.020 0.000 1.579 225 M HN 0.219 nan 8.290 nan 0.000 0.427 226 S N 2.121 117.811 115.700 -0.016 0.000 2.499 226 S HA 0.663 5.131 4.470 -0.003 0.000 0.279 226 S C -0.110 174.482 174.600 -0.014 0.000 1.219 226 S CA -0.635 57.556 58.200 -0.014 0.000 1.062 226 S CB 1.017 64.209 63.200 -0.014 0.000 0.978 226 S HN 0.754 nan 8.310 nan 0.000 0.489 227 T N 0.384 114.929 114.554 -0.014 0.000 2.841 227 T HA 0.670 5.018 4.350 -0.003 0.000 0.296 227 T C -1.480 173.208 174.700 -0.021 0.000 1.166 227 T CA -1.191 60.899 62.100 -0.017 0.000 1.007 227 T CB 1.011 69.868 68.868 -0.018 0.000 1.253 227 T HN 0.216 nan 8.240 nan 0.000 0.511 228 K N 1.448 121.834 120.400 -0.023 0.000 2.240 228 K HA 0.596 4.914 4.320 -0.003 0.000 0.271 228 K C -0.509 176.070 176.600 -0.035 0.000 1.018 228 K CA -0.687 55.582 56.287 -0.030 0.000 0.874 228 K CB 1.379 33.863 32.500 -0.026 0.000 1.098 228 K HN 0.570 nan 8.250 nan 0.000 0.458 229 V N 5.173 125.058 119.914 -0.049 0.000 2.539 229 V HA -0.091 4.027 4.120 -0.003 0.000 0.300 229 V C 1.723 177.792 176.094 -0.041 0.000 1.019 229 V CA 0.244 62.512 62.300 -0.054 0.000 1.160 229 V CB 0.375 32.143 31.823 -0.091 0.000 0.901 229 V HN 0.657 nan 8.190 nan 0.000 0.481 230 R N 2.612 123.094 120.500 -0.031 0.000 2.070 230 R HA 0.045 4.383 4.340 -0.003 0.000 0.227 230 R C 0.780 177.068 176.300 -0.020 0.000 1.147 230 R CA 1.191 57.278 56.100 -0.022 0.000 0.924 230 R CB 0.041 30.331 30.300 -0.016 0.000 0.827 230 R HN 0.773 nan 8.270 nan 0.000 0.431 231 S N -1.892 113.799 115.700 -0.016 0.000 2.880 231 S HA 0.638 5.106 4.470 -0.003 0.000 0.308 231 S C -0.900 173.696 174.600 -0.006 0.000 1.195 231 S CA -0.642 57.553 58.200 -0.009 0.000 0.866 231 S CB 2.172 65.374 63.200 0.004 0.000 1.254 231 S HN 0.172 nan 8.310 nan 0.000 0.571 232 I N 1.762 122.337 120.570 0.008 0.000 2.743 232 I HA 0.325 4.493 4.170 -0.003 0.000 0.292 232 I C -1.852 174.296 176.117 0.052 0.000 1.343 232 I CA -0.595 60.720 61.300 0.025 0.000 1.038 232 I CB 2.247 40.252 38.000 0.008 0.000 1.311 232 I HN 0.535 nan 8.210 nan 0.000 0.426 233 Q N 5.980 125.824 119.800 0.073 0.000 2.274 233 Q HA 0.376 4.715 4.340 -0.003 0.000 0.268 233 Q C -2.052 174.034 176.000 0.143 0.000 1.015 233 Q CA -0.864 54.996 55.803 0.095 0.000 0.775 233 Q CB 2.763 31.535 28.738 0.056 0.000 1.256 233 Q HN 0.675 nan 8.270 nan 0.000 0.442 234 Y N 3.518 123.850 120.300 0.053 0.000 2.345 234 Y HA 0.433 4.982 4.550 -0.002 0.000 0.331 234 Y C -0.725 175.318 175.900 0.239 0.000 0.959 234 Y CA -0.980 57.181 58.100 0.103 0.000 1.204 234 Y CB 0.616 39.160 38.460 0.140 0.000 1.135 234 Y HN 0.748 nan 8.280 nan 0.000 0.477 235 F N 4.744 124.475 119.950 -0.364 0.000 3.043 235 F HA -0.338 4.187 4.527 -0.003 0.000 0.290 235 F C 0.776 176.510 175.800 -0.109 0.000 0.844 235 F CA 1.049 58.868 58.000 -0.301 0.000 1.184 235 F CB -1.097 37.682 39.000 -0.369 0.000 1.246 235 F HN 0.745 nan 8.300 nan 0.000 0.536 236 K N -1.911 118.498 120.400 0.015 0.000 3.160 236 K HA -0.288 4.030 4.320 -0.003 0.000 0.280 236 K C 0.891 177.537 176.600 0.077 0.000 1.154 236 K CA 1.321 57.632 56.287 0.039 0.000 0.822 236 K CB -1.225 31.294 32.500 0.032 0.000 1.239 236 K HN 0.696 nan 8.250 nan 0.000 0.489 237 E N -0.150 120.117 120.200 0.112 0.000 2.251 237 E HA 0.067 4.415 4.350 -0.003 0.000 0.194 237 E C -0.044 176.608 176.600 0.087 0.000 0.964 237 E CA 0.363 56.827 56.400 0.107 0.000 0.868 237 E CB 0.409 30.195 29.700 0.145 0.000 0.828 237 E HN 0.279 nan 8.360 nan 0.000 0.481 238 S N 0.655 116.412 115.700 0.095 0.000 3.797 238 S HA -0.130 4.339 4.470 -0.003 0.000 0.374 238 S C 0.396 175.032 174.600 0.059 0.000 0.970 238 S CA 0.305 58.547 58.200 0.069 0.000 1.177 238 S CB -2.170 61.059 63.200 0.047 0.000 0.891 238 S HN 0.353 nan 8.310 nan 0.000 0.491 239 V N -0.501 119.458 119.914 0.074 0.000 3.851 239 V HA 0.421 4.539 4.120 -0.003 0.000 0.268 239 V C 1.409 177.513 176.094 0.018 0.000 0.933 239 V CA 0.360 62.687 62.300 0.044 0.000 0.934 239 V CB 0.479 32.329 31.823 0.044 0.000 1.231 239 V HN 0.527 nan 8.190 nan 0.000 0.412 240 M N -0.460 119.138 119.600 -0.003 0.000 2.346 240 M HA 0.453 4.931 4.480 -0.003 0.000 0.280 240 M C 0.249 176.522 176.300 -0.046 0.000 1.075 240 M CA 0.322 55.608 55.300 -0.023 0.000 0.989 240 M CB -0.005 32.580 32.600 -0.025 0.000 1.447 240 M HN 0.979 nan 8.290 nan 0.000 0.511 241 E N -0.461 119.714 120.200 -0.043 0.000 2.425 241 E HA 0.753 5.101 4.350 -0.003 0.000 0.272 241 E C -1.999 174.565 176.600 -0.060 0.000 1.061 241 E CA -0.760 55.601 56.400 -0.066 0.000 0.877 241 E CB 2.288 31.949 29.700 -0.066 0.000 1.590 241 E HN 0.098 nan 8.360 nan 0.000 0.462 242 A N 1.599 124.386 122.820 -0.054 0.000 2.560 242 A HA 0.406 4.724 4.320 -0.003 0.000 0.300 242 A C -1.024 176.570 177.584 0.016 0.000 1.062 242 A CA -0.718 51.287 52.037 -0.054 0.000 0.767 242 A CB 1.210 20.227 19.000 0.029 0.000 1.288 242 A HN 0.452 nan 8.150 nan 0.000 0.396 243 K N 0.832 121.216 120.400 -0.027 0.000 2.948 243 K HA 0.538 4.856 4.320 -0.003 0.000 0.323 243 K C 0.943 177.581 176.600 0.063 0.000 1.015 243 K CA 0.155 56.452 56.287 0.017 0.000 1.117 243 K CB 0.282 32.771 32.500 -0.018 0.000 1.264 243 K HN 0.908 nan 8.250 nan 0.000 0.486 244 A N 0.684 123.528 122.820 0.039 0.000 3.117 244 A HA 0.355 4.673 4.320 -0.003 0.000 0.255 244 A C 0.499 178.099 177.584 0.026 0.000 1.583 244 A CA 0.492 52.547 52.037 0.030 0.000 1.234 244 A CB -1.126 17.883 19.000 0.015 0.000 1.076 244 A HN 0.755 nan 8.150 nan 0.000 0.653 245 G N -0.103 108.719 108.800 0.035 0.000 3.977 245 G HA2 0.129 4.087 3.960 -0.003 0.000 0.224 245 G HA3 0.129 4.087 3.960 -0.003 0.000 0.224 245 G C -1.120 173.829 174.900 0.082 0.000 0.978 245 G CA -0.618 44.512 45.100 0.050 0.000 1.222 245 G HN 0.318 nan 8.290 nan 0.000 0.696 246 D N 0.738 121.186 120.400 0.079 0.000 2.303 246 D HA 0.469 5.107 4.640 -0.003 0.000 0.236 246 D C 0.539 176.943 176.300 0.174 0.000 1.068 246 D CA -0.583 53.495 54.000 0.130 0.000 0.830 246 D CB 1.651 42.426 40.800 -0.042 0.000 1.109 246 D HN 0.160 nan 8.370 nan 0.000 0.496 247 R N 1.880 122.510 120.500 0.217 0.000 2.446 247 R HA 0.178 4.517 4.340 -0.003 0.000 0.314 247 R C -1.220 175.142 176.300 0.103 0.000 1.003 247 R CA 0.179 56.329 56.100 0.083 0.000 1.018 247 R CB -0.123 30.134 30.300 -0.071 0.000 0.945 247 R HN 0.161 nan 8.270 nan 0.000 0.419 248 V N 4.933 124.900 119.914 0.088 0.000 2.304 248 V HA 0.383 4.502 4.120 -0.003 0.000 0.278 248 V C 0.771 176.907 176.094 0.070 0.000 1.018 248 V CA -0.501 61.862 62.300 0.106 0.000 0.814 248 V CB 1.670 33.600 31.823 0.180 0.000 1.021 248 V HN 0.885 nan 8.190 nan 0.000 0.440 249 G N 5.581 114.400 108.800 0.031 0.000 3.939 249 G HA2 0.408 4.367 3.960 -0.003 0.000 0.268 249 G HA3 0.408 4.367 3.960 -0.003 0.000 0.268 249 G C 0.226 175.159 174.900 0.056 0.000 1.172 249 G CA -0.448 44.686 45.100 0.057 0.000 1.614 249 G HN 0.686 nan 8.290 nan 0.000 0.639 250 M N 0.298 119.925 119.600 0.044 0.000 1.898 250 M HA 0.837 5.315 4.480 -0.003 0.000 0.191 250 M C 0.011 176.302 176.300 -0.016 0.000 1.181 250 M CA -0.592 54.721 55.300 0.023 0.000 0.990 250 M CB 1.024 33.639 32.600 0.025 0.000 1.143 250 M HN 0.162 nan 8.290 nan 0.000 0.540 251 A N 0.776 123.582 122.820 -0.024 0.000 2.520 251 A HA 0.732 5.051 4.320 -0.003 0.000 0.298 251 A C -0.703 176.859 177.584 -0.038 0.000 1.051 251 A CA -0.865 51.142 52.037 -0.050 0.000 0.690 251 A CB 1.390 20.367 19.000 -0.038 0.000 1.281 251 A HN 0.902 nan 8.150 nan 0.000 0.402 252 I N -1.574 118.969 120.570 -0.045 0.000 3.730 252 I HA 0.889 5.057 4.170 -0.003 0.000 0.273 252 I C -0.828 175.271 176.117 -0.031 0.000 1.166 252 I CA -1.146 60.134 61.300 -0.034 0.000 1.156 252 I CB 1.207 39.189 38.000 -0.029 0.000 1.385 252 I HN 0.623 nan 8.210 nan 0.000 0.486 253 Q N 0.168 119.952 119.800 -0.026 0.000 2.483 253 Q HA 0.626 4.964 4.340 -0.003 0.000 0.245 253 Q C -0.589 175.399 176.000 -0.019 0.000 0.902 253 Q CA 0.243 56.033 55.803 -0.021 0.000 0.767 253 Q CB 0.846 29.573 28.738 -0.017 0.000 1.341 253 Q HN 1.289 nan 8.270 nan 0.000 0.453 254 G N 1.557 110.346 108.800 -0.019 0.000 2.767 254 G HA2 0.381 4.339 3.960 -0.003 0.000 0.228 254 G HA3 0.381 4.339 3.960 -0.003 0.000 0.228 254 G C -1.250 173.640 174.900 -0.017 0.000 1.271 254 G CA -0.010 45.080 45.100 -0.016 0.000 1.029 254 G HN 1.319 nan 8.290 nan 0.000 0.543 255 V N -3.162 116.742 119.914 -0.016 0.000 2.915 255 V HA 0.699 4.818 4.120 -0.003 0.000 0.273 255 V C -2.080 174.007 176.094 -0.011 0.000 1.538 255 V CA -1.320 60.971 62.300 -0.015 0.000 0.946 255 V CB 1.757 33.565 31.823 -0.025 0.000 1.183 255 V HN 0.119 nan 8.190 nan 0.000 0.446 256 D N 3.014 123.414 120.400 0.000 0.000 2.763 256 D HA 0.700 5.338 4.640 -0.003 0.000 0.235 256 D C 0.665 176.976 176.300 0.018 0.000 1.334 256 D CA 0.408 54.412 54.000 0.006 0.000 0.950 256 D CB 1.888 42.692 40.800 0.007 0.000 1.433 256 D HN 1.793 nan 8.370 nan 0.000 0.580 257 A N 3.063 125.899 122.820 0.026 0.000 3.420 257 A HA -0.287 4.031 4.320 -0.003 0.000 0.269 257 A C 0.330 177.942 177.584 0.047 0.000 1.122 257 A CA 2.227 54.287 52.037 0.038 0.000 1.023 257 A CB -1.831 17.188 19.000 0.031 0.000 1.099 257 A HN 0.646 nan 8.150 nan 0.000 0.860 258 K N -3.185 117.243 120.400 0.047 0.000 2.562 258 K HA 0.615 4.933 4.320 -0.003 0.000 0.267 258 K C 0.183 176.819 176.600 0.060 0.000 0.938 258 K CA -0.292 56.034 56.287 0.065 0.000 0.840 258 K CB 1.051 33.579 32.500 0.048 0.000 1.390 258 K HN 0.467 nan 8.250 nan 0.000 0.428 259 Q N 0.786 120.645 119.800 0.099 0.000 2.416 259 Q HA -0.147 4.192 4.340 -0.003 0.000 0.235 259 Q C -0.059 175.905 176.000 -0.060 0.000 0.773 259 Q CA 1.543 57.364 55.803 0.031 0.000 1.286 259 Q CB -1.967 26.772 28.738 0.001 0.000 1.556 259 Q HN 0.804 nan 8.270 nan 0.000 0.650 260 I N -2.126 118.445 120.570 0.001 0.000 2.750 260 I HA 0.498 4.667 4.170 -0.003 0.000 0.279 260 I C -0.620 175.525 176.117 0.046 0.000 1.206 260 I CA -1.001 60.272 61.300 -0.045 0.000 1.101 260 I CB -0.283 37.698 38.000 -0.031 0.000 1.431 260 I HN 0.099 nan 8.210 nan 0.000 0.551 261 Y N 1.745 122.045 120.300 0.000 0.000 2.545 261 Y HA 0.608 5.157 4.550 -0.003 0.000 0.348 261 Y C 1.306 177.206 175.900 -0.001 0.000 1.002 261 Y CA -1.522 56.583 58.100 0.008 0.000 1.039 261 Y CB 0.903 39.367 38.460 0.007 0.000 1.271 261 Y HN 0.431 nan 8.280 nan 0.000 0.467 262 R N 1.236 121.886 120.500 0.251 0.000 2.246 262 R HA -0.201 4.137 4.340 -0.003 0.000 0.266 262 R C 0.686 177.054 176.300 0.113 0.000 1.163 262 R CA 2.057 58.235 56.100 0.130 0.000 0.992 262 R CB -0.765 29.594 30.300 0.098 0.000 0.895 262 R HN 1.091 nan 8.270 nan 0.000 0.465 266 L N 1.926 123.129 121.223 -0.033 0.000 2.372 266 L HA 0.800 5.139 4.340 -0.003 0.000 0.273 266 L C -0.484 176.441 176.870 0.092 0.000 0.989 266 L CA -0.172 54.696 54.840 0.046 0.000 0.841 266 L CB 1.841 43.980 42.059 0.133 0.000 1.225 266 L HN 0.847 nan 8.230 nan 0.000 0.414 267 T N -0.575 114.029 114.554 0.083 0.000 2.735 267 T HA 0.320 4.669 4.350 -0.003 0.000 0.262 267 T C -0.171 174.612 174.700 0.138 0.000 0.955 267 T CA -0.661 61.507 62.100 0.112 0.000 1.022 267 T CB 1.731 70.589 68.868 -0.016 0.000 1.455 267 T HN 0.343 nan 8.240 nan 0.000 0.583 268 S N 0.393 116.156 115.700 0.105 0.000 2.158 268 S HA 0.337 4.805 4.470 -0.003 0.000 0.160 268 S C 0.706 175.295 174.600 -0.018 0.000 1.693 268 S CA -0.470 57.785 58.200 0.093 0.000 1.251 268 S CB -0.310 63.013 63.200 0.206 0.000 1.153 268 S HN 0.766 nan 8.310 nan 0.000 0.439 269 K N 2.646 123.008 120.400 -0.063 0.000 2.998 269 K HA -0.305 4.013 4.320 -0.003 0.000 0.212 269 K C 0.949 177.453 176.600 -0.159 0.000 0.774 269 K CA 2.789 59.018 56.287 -0.098 0.000 1.020 269 K CB -1.535 30.937 32.500 -0.047 0.000 1.385 269 K HN 0.599 nan 8.250 nan 0.000 0.614 270 D N 0.148 120.487 120.400 -0.101 0.000 2.421 270 D HA -0.115 4.524 4.640 -0.003 0.000 0.223 270 D C -0.172 175.965 176.300 -0.270 0.000 0.979 270 D CA 1.275 55.231 54.000 -0.072 0.000 0.959 270 D CB -0.210 40.646 40.800 0.093 0.000 0.874 270 D HN 0.472 nan 8.370 nan 0.000 0.513 271 T N 0.260 114.392 114.554 -0.703 0.000 2.869 271 T HA 0.104 4.452 4.350 -0.003 0.000 0.295 271 T C 0.287 174.710 174.700 -0.463 0.000 0.987 271 T CA -0.437 60.953 62.100 -1.184 0.000 1.109 271 T CB 0.693 68.697 68.868 -1.442 0.000 0.932 271 T HN -0.214 nan 8.240 nan 0.000 0.518 272 K N 6.186 126.412 120.400 -0.290 0.000 3.016 272 K HA 0.257 4.576 4.320 -0.003 0.000 0.226 272 K C 0.023 176.518 176.600 -0.176 0.000 1.245 272 K CA -0.113 56.062 56.287 -0.187 0.000 1.174 272 K CB 0.010 32.428 32.500 -0.138 0.000 1.572 272 K HN 0.591 nan 8.250 nan 0.000 0.462 273 L N 0.728 121.856 121.223 -0.159 0.000 2.928 273 L HA 0.186 4.525 4.340 -0.003 0.000 0.236 273 L C 0.801 177.628 176.870 -0.072 0.000 1.290 273 L CA -0.570 54.219 54.840 -0.084 0.000 1.099 273 L CB -0.319 41.707 42.059 -0.056 0.000 1.437 273 L HN 0.182 nan 8.230 nan 0.000 0.493 274 Q N 1.693 121.422 119.800 -0.117 0.000 2.616 274 Q HA -0.053 4.286 4.340 -0.003 0.000 0.269 274 Q C 0.609 176.604 176.000 -0.009 0.000 1.148 274 Q CA 0.503 56.258 55.803 -0.080 0.000 1.003 274 Q CB 0.525 29.194 28.738 -0.116 0.000 1.322 274 Q HN 0.415 nan 8.270 nan 0.000 0.518 275 T N -0.369 114.190 114.554 0.008 0.000 2.751 275 T HA 0.288 4.636 4.350 -0.003 0.000 0.279 275 T C -0.102 174.655 174.700 0.094 0.000 0.941 275 T CA -0.705 61.422 62.100 0.045 0.000 1.192 275 T CB -0.272 68.615 68.868 0.032 0.000 0.883 275 T HN 0.328 nan 8.240 nan 0.000 0.534 276 V N 3.876 123.877 119.914 0.145 0.000 2.614 276 V HA 0.222 4.340 4.120 -0.003 0.000 0.291 276 V C 0.754 176.924 176.094 0.127 0.000 1.049 276 V CA -0.067 62.364 62.300 0.217 0.000 1.038 276 V CB 1.229 33.198 31.823 0.243 0.000 0.980 276 V HN 0.991 nan 8.190 nan 0.000 0.481 277 D N 2.227 122.702 120.400 0.125 0.000 2.401 277 D HA 0.176 4.814 4.640 -0.003 0.000 0.269 277 D C 0.100 176.438 176.300 0.064 0.000 1.117 277 D CA 0.029 54.076 54.000 0.077 0.000 0.829 277 D CB 0.985 41.824 40.800 0.066 0.000 1.350 277 D HN 0.355 nan 8.370 nan 0.000 0.529 278 K N 1.485 121.926 120.400 0.069 0.000 2.950 278 K HA 0.327 4.645 4.320 -0.003 0.000 0.199 278 K C -0.394 176.175 176.600 -0.052 0.000 1.144 278 K CA -0.145 56.158 56.287 0.027 0.000 0.983 278 K CB 1.140 33.655 32.500 0.025 0.000 1.187 278 K HN 0.099 nan 8.250 nan 0.000 0.595 279 I N -1.621 118.890 120.570 -0.098 0.000 2.664 279 I HA 0.735 4.904 4.170 -0.003 0.000 0.308 279 I C -0.220 175.838 176.117 -0.098 0.000 0.984 279 I CA -1.180 59.944 61.300 -0.294 0.000 1.213 279 I CB 1.436 39.180 38.000 -0.426 0.000 1.379 279 I HN -0.126 nan 8.210 nan 0.000 0.501 280 V N 2.420 122.224 119.914 -0.184 0.000 3.001 280 V HA 1.008 5.127 4.120 -0.003 0.000 0.314 280 V C 0.039 176.125 176.094 -0.014 0.000 1.099 280 V CA -0.298 61.916 62.300 -0.143 0.000 0.989 280 V CB 1.411 33.112 31.823 -0.203 0.000 1.040 280 V HN 1.228 nan 8.190 nan 0.000 0.434 281 A N 1.943 124.815 122.820 0.086 0.000 2.490 281 A HA 0.644 4.963 4.320 -0.003 0.000 0.292 281 A C -1.517 176.163 177.584 0.160 0.000 1.047 281 A CA -0.858 51.262 52.037 0.137 0.000 0.632 281 A CB 1.213 20.274 19.000 0.101 0.000 1.323 281 A HN 0.666 nan 8.150 nan 0.000 0.448 282 K N 1.227 121.649 120.400 0.037 0.000 2.264 282 K HA 0.467 4.785 4.320 -0.003 0.000 0.277 282 K C -0.779 175.749 176.600 -0.120 0.000 1.067 282 K CA -0.066 56.125 56.287 -0.159 0.000 0.900 282 K CB 0.691 33.052 32.500 -0.233 0.000 1.124 282 K HN 0.493 nan 8.250 nan 0.000 0.469 283 I N 4.176 124.693 120.570 -0.089 0.000 2.213 283 I HA -0.010 4.158 4.170 -0.003 0.000 0.295 283 I C 0.802 176.905 176.117 -0.023 0.000 1.172 283 I CA -0.282 61.003 61.300 -0.025 0.000 1.443 283 I CB -0.210 37.816 38.000 0.045 0.000 1.491 283 I HN 0.301 nan 8.210 nan 0.000 0.652 284 K N 7.769 128.158 120.400 -0.019 0.000 1.985 284 K HA 0.052 4.370 4.320 -0.003 0.000 0.234 284 K C -0.037 176.625 176.600 0.105 0.000 1.140 284 K CA -0.178 56.133 56.287 0.041 0.000 1.141 284 K CB -0.321 32.257 32.500 0.131 0.000 1.165 284 K HN 0.648 nan 8.250 nan 0.000 0.301 285 I N 0.189 120.845 120.570 0.144 0.000 2.533 285 I HA 0.058 4.227 4.170 -0.003 0.000 0.284 285 I C 0.165 176.322 176.117 0.067 0.000 1.109 285 I CA 0.015 61.539 61.300 0.374 0.000 1.412 285 I CB 1.117 39.471 38.000 0.589 0.000 1.396 285 I HN 0.191 nan 8.210 nan 0.000 0.543 286 S N 4.297 119.799 115.700 -0.331 0.000 2.399 286 S HA 0.091 4.560 4.470 -0.003 0.000 0.301 286 S C 0.902 174.564 174.600 -1.565 0.000 1.093 286 S CA -0.384 57.379 58.200 -0.728 0.000 1.077 286 S CB 0.328 63.311 63.200 -0.362 0.000 0.980 286 S HN 0.939 nan 8.310 nan 0.000 0.494 287 D N 4.894 124.810 120.400 -0.807 0.000 2.248 287 D HA -0.231 4.408 4.640 -0.003 0.000 0.191 287 D C 1.720 177.761 176.300 -0.432 0.000 1.013 287 D CA 1.776 55.486 54.000 -0.483 0.000 0.883 287 D CB -0.165 40.515 40.800 -0.199 0.000 0.915 287 D HN 0.614 nan 8.370 nan 0.000 0.448 288 I N 0.626 120.928 120.570 -0.446 0.000 2.161 288 I HA -0.352 3.816 4.170 -0.003 0.000 0.246 288 I C 1.906 178.015 176.117 -0.013 0.000 1.048 288 I CA 2.016 63.186 61.300 -0.216 0.000 1.314 288 I CB -1.018 36.848 38.000 -0.222 0.000 1.014 288 I HN 0.206 nan 8.210 nan 0.000 0.418 289 F N 1.714 121.738 119.950 0.123 0.000 2.171 289 F HA 0.016 4.542 4.527 -0.003 0.000 0.300 289 F C 1.106 177.068 175.800 0.269 0.000 1.090 289 F CA 0.298 58.470 58.000 0.285 0.000 1.293 289 F CB -1.813 37.435 39.000 0.414 0.000 1.013 289 F HN 0.173 nan 8.300 nan 0.000 0.486 290 K N 0.101 121.087 120.400 0.978 0.000 4.278 290 K HA -0.202 4.116 4.320 -0.003 0.000 0.306 290 K C -1.419 175.318 176.600 0.228 0.000 1.041 290 K CA 0.460 57.016 56.287 0.449 0.000 0.957 290 K CB -2.459 30.123 32.500 0.137 0.000 1.522 290 K HN 0.431 nan 8.250 nan 0.000 0.437 291 Y N 0.332 120.690 120.300 0.096 0.000 2.598 291 Y HA 0.550 5.098 4.550 -0.003 0.000 0.340 291 Y C 0.546 176.423 175.900 -0.039 0.000 1.038 291 Y CA -1.390 56.643 58.100 -0.111 0.000 1.100 291 Y CB 1.602 39.817 38.460 -0.409 0.000 1.281 291 Y HN 0.171 nan 8.280 nan 0.000 0.488 292 N N 2.282 121.054 118.700 0.120 0.000 2.607 292 N HA 0.321 5.059 4.740 -0.003 0.000 0.271 292 N C -1.830 173.713 175.510 0.055 0.000 1.142 292 N CA -0.305 52.788 53.050 0.071 0.000 0.810 292 N CB 1.384 39.897 38.487 0.044 0.000 1.306 292 N HN 0.483 nan 8.380 nan 0.000 0.536 293 L N 0.922 122.171 121.223 0.044 0.000 2.312 293 L HA 0.485 4.823 4.340 -0.003 0.000 0.281 293 L C 0.825 177.710 176.870 0.025 0.000 1.070 293 L CA -0.410 54.447 54.840 0.030 0.000 0.805 293 L CB 0.844 42.909 42.059 0.009 0.000 1.174 293 L HN 0.143 nan 8.230 nan 0.000 0.434 294 T N 3.012 117.579 114.554 0.022 0.000 2.909 294 T HA 0.283 4.631 4.350 -0.003 0.000 0.289 294 T C -2.330 172.381 174.700 0.018 0.000 1.005 294 T CA -1.012 61.098 62.100 0.018 0.000 1.084 294 T CB 1.072 69.948 68.868 0.013 0.000 0.975 294 T HN 0.452 nan 8.240 nan 0.000 0.509 295 P HA 0.188 nan 4.420 nan 0.000 0.269 295 P C -0.055 177.253 177.300 0.012 0.000 1.252 295 P CA 0.007 63.115 63.100 0.014 0.000 0.780 295 P CB 0.359 32.067 31.700 0.014 0.000 0.829 296 K N 0.504 120.914 120.400 0.017 0.000 3.477 296 K HA -0.093 4.225 4.320 -0.003 0.000 0.270 296 K C 0.727 177.338 176.600 0.019 0.000 1.295 296 K CA 0.101 56.400 56.287 0.020 0.000 0.941 296 K CB -1.618 30.889 32.500 0.011 0.000 1.419 296 K HN 0.436 nan 8.250 nan 0.000 0.509 297 M N 2.218 121.828 119.600 0.016 0.000 2.188 297 M HA -0.129 4.349 4.480 -0.003 0.000 0.373 297 M C 0.116 176.400 176.300 -0.028 0.000 1.192 297 M CA 1.408 56.707 55.300 -0.002 0.000 0.854 297 M CB 0.147 32.747 32.600 0.000 0.000 1.821 297 M HN -0.027 nan 8.290 nan 0.000 0.488 298 K N 3.972 124.338 120.400 -0.056 0.000 2.095 298 K HA 0.184 4.502 4.320 -0.003 0.000 0.258 298 K C -0.381 176.045 176.600 -0.289 0.000 1.120 298 K CA -0.361 55.859 56.287 -0.111 0.000 1.026 298 K CB -0.463 31.997 32.500 -0.066 0.000 1.256 298 K HN 0.476 nan 8.250 nan 0.000 0.360 299 V N -0.521 119.214 119.914 -0.298 0.000 3.193 299 V HA 0.481 4.600 4.120 -0.003 0.000 0.320 299 V C -0.370 175.370 176.094 -0.590 0.000 1.112 299 V CA -0.827 61.219 62.300 -0.423 0.000 1.026 299 V CB 1.778 33.495 31.823 -0.176 0.000 1.128 299 V HN 0.521 nan 8.190 nan 0.000 0.452 300 H N 1.622 120.644 119.070 -0.079 0.000 2.823 300 H HA 0.593 5.147 4.556 -0.003 0.000 0.332 300 H C -0.778 174.466 175.328 -0.140 0.000 0.980 300 H CA -0.487 55.505 56.048 -0.093 0.000 1.286 300 H CB 1.490 31.224 29.762 -0.046 0.000 1.541 300 H HN 0.615 nan 8.280 nan 0.000 0.521 301 L N 2.122 123.286 121.223 -0.098 0.000 2.399 301 L HA 0.300 4.639 4.340 -0.003 0.000 0.265 301 L C 0.985 177.811 176.870 -0.072 0.000 1.089 301 L CA -0.520 54.210 54.840 -0.184 0.000 0.802 301 L CB 0.843 42.680 42.059 -0.370 0.000 1.180 301 L HN 0.515 nan 8.230 nan 0.000 0.454 302 N N 1.578 120.247 118.700 -0.051 0.000 2.841 302 N HA 0.266 5.005 4.740 -0.003 0.000 0.257 302 N C -1.060 174.467 175.510 0.028 0.000 1.396 302 N CA -0.212 52.844 53.050 0.011 0.000 0.823 302 N CB 0.870 39.393 38.487 0.061 0.000 1.162 302 N HN 0.373 nan 8.380 nan 0.000 0.503 303 V N -0.532 119.387 119.914 0.007 0.000 3.234 303 V HA 0.806 4.924 4.120 -0.003 0.000 0.317 303 V C 1.698 177.817 176.094 0.042 0.000 1.081 303 V CA 0.059 62.375 62.300 0.027 0.000 1.037 303 V CB 0.653 32.482 31.823 0.011 0.000 1.148 303 V HN 0.518 nan 8.190 nan 0.000 0.453 304 G N 1.188 110.018 108.800 0.050 0.000 2.692 304 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.339 304 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.339 304 G C 0.486 175.407 174.900 0.035 0.000 1.226 304 G CA 1.471 46.595 45.100 0.039 0.000 0.979 304 G HN 0.973 nan 8.290 nan 0.000 0.549 305 M N -0.286 119.329 119.600 0.026 0.000 2.193 305 M HA 0.409 4.887 4.480 -0.003 0.000 0.365 305 M C 0.580 176.894 176.300 0.024 0.000 0.877 305 M CA -0.101 55.210 55.300 0.018 0.000 1.077 305 M CB 0.815 33.417 32.600 0.003 0.000 1.967 305 M HN 0.198 nan 8.290 nan 0.000 0.668 306 L N 2.315 123.556 121.223 0.030 0.000 2.452 306 L HA 0.221 4.559 4.340 -0.003 0.000 0.267 306 L C 1.154 178.031 176.870 0.012 0.000 1.188 306 L CA 0.052 54.908 54.840 0.027 0.000 0.821 306 L CB 0.720 42.800 42.059 0.035 0.000 1.102 306 L HN 0.358 nan 8.230 nan 0.000 0.470 307 I N 0.278 120.846 120.570 -0.003 0.000 3.974 307 I HA 0.138 4.306 4.170 -0.003 0.000 0.334 307 I C 0.532 176.633 176.117 -0.026 0.000 1.437 307 I CA -0.591 60.700 61.300 -0.014 0.000 1.113 307 I CB 0.306 38.286 38.000 -0.033 0.000 1.063 307 I HN 0.378 nan 8.210 nan 0.000 0.400 308 V N 0.388 120.293 119.914 -0.016 0.000 2.970 308 V HA -0.049 4.069 4.120 -0.003 0.000 0.277 308 V C -2.505 173.615 176.094 0.043 0.000 1.486 308 V CA -0.582 61.716 62.300 -0.004 0.000 1.480 308 V CB -0.949 30.877 31.823 0.004 0.000 0.866 308 V HN 0.195 nan 8.190 nan 0.000 0.512 309 P HA 0.759 nan 4.420 nan 0.000 0.277 309 P C -0.255 177.132 177.300 0.145 0.000 1.240 309 P CA 0.417 63.695 63.100 0.296 0.000 0.798 309 P CB 1.465 33.273 31.700 0.181 0.000 0.979 310 A N 0.824 123.704 122.820 0.100 0.000 2.522 310 A HA 0.544 4.862 4.320 -0.003 0.000 0.291 310 A C -1.291 176.308 177.584 0.024 0.000 1.039 310 A CA -0.552 51.507 52.037 0.038 0.000 0.643 310 A CB 0.618 19.621 19.000 0.004 0.000 1.310 310 A HN 0.372 nan 8.150 nan 0.000 0.436 311 V N -0.941 119.018 119.914 0.074 0.000 2.384 311 V HA 0.885 5.003 4.120 -0.003 0.000 0.287 311 V C 0.457 176.665 176.094 0.190 0.000 1.020 311 V CA 0.068 62.420 62.300 0.087 0.000 0.850 311 V CB 0.441 32.294 31.823 0.050 0.000 0.987 311 V HN 2.205 nan 8.190 nan 0.000 0.436 312 A N 4.372 127.334 122.820 0.236 0.000 2.257 312 A HA 0.925 5.244 4.320 -0.003 0.000 0.290 312 A C -0.054 177.529 177.584 -0.001 0.000 1.201 312 A CA -0.555 51.630 52.037 0.247 0.000 0.863 312 A CB 1.288 20.497 19.000 0.349 0.000 1.256 312 A HN 1.754 nan 8.150 nan 0.000 0.506 313 V N 1.351 121.188 119.914 -0.128 0.000 3.055 313 V HA 0.197 4.315 4.120 -0.003 0.000 0.249 313 V C -2.778 173.286 176.094 -0.051 0.000 1.006 313 V CA -0.739 61.516 62.300 -0.074 0.000 0.960 313 V CB 1.465 33.236 31.823 -0.087 0.000 1.030 313 V HN 0.836 nan 8.190 nan 0.000 0.508 314 P HA 0.178 nan 4.420 nan 0.000 0.264 314 P C -0.669 176.720 177.300 0.147 0.000 1.229 314 P CA 0.307 63.445 63.100 0.063 0.000 0.780 314 P CB 0.304 32.029 31.700 0.041 0.000 0.808 315 F N 3.047 122.992 119.950 -0.008 0.000 2.538 315 F HA 0.666 5.191 4.527 -0.003 0.000 0.325 315 F C -0.582 175.238 175.800 0.033 0.000 1.066 315 F CA -1.289 56.693 58.000 -0.030 0.000 0.946 315 F CB 2.073 41.003 39.000 -0.117 0.000 1.199 315 F HN 0.030 nan 8.300 nan 0.000 0.473 316 K N 2.911 122.949 120.400 -0.604 0.000 2.185 316 K HA 0.558 4.876 4.320 -0.003 0.000 0.240 316 K C -1.154 174.900 176.600 -0.909 0.000 0.983 316 K CA -1.117 54.807 56.287 -0.605 0.000 0.873 316 K CB 2.199 34.567 32.500 -0.219 0.000 1.118 316 K HN 0.811 nan 8.250 nan 0.000 0.441 326 N N 2.205 120.926 118.700 0.034 0.000 2.555 326 N HA 0.245 4.983 4.740 -0.003 0.000 0.244 326 N C 0.780 176.348 175.510 0.098 0.000 1.114 326 N CA 0.269 53.383 53.050 0.106 0.000 0.963 326 N CB 0.812 39.479 38.487 0.300 0.000 1.276 326 N HN 0.232 nan 8.380 nan 0.000 0.510 327 I N 0.968 121.543 120.570 0.008 0.000 3.521 327 I HA 0.361 4.529 4.170 -0.003 0.000 0.223 327 I C 1.019 177.175 176.117 0.065 0.000 1.379 327 I CA -0.515 60.796 61.300 0.019 0.000 0.721 327 I CB 0.379 38.367 38.000 -0.020 0.000 1.787 327 I HN 0.129 nan 8.210 nan 0.000 0.883 342 F N 1.060 120.961 119.950 -0.082 0.000 2.368 342 F HA 0.608 5.133 4.527 -0.003 0.000 0.308 342 F C 1.209 176.966 175.800 -0.072 0.000 1.198 342 F CA 0.059 58.018 58.000 -0.068 0.000 1.130 342 F CB 0.815 39.778 39.000 -0.062 0.000 1.300 342 F HN 0.568 nan 8.300 nan 0.000 0.537 343 E N 0.699 121.002 120.200 0.172 0.000 2.542 343 E HA 0.352 4.700 4.350 -0.003 0.000 0.298 343 E C -1.585 175.060 176.600 0.075 0.000 0.980 343 E CA -0.543 55.906 56.400 0.082 0.000 0.792 343 E CB 0.321 30.044 29.700 0.038 0.000 1.463 343 E HN 0.461 nan 8.360 nan 0.000 0.389 344 L N 1.743 123.003 121.223 0.062 0.000 2.483 344 L HA 0.123 4.462 4.340 -0.003 0.000 0.276 344 L C 1.320 178.214 176.870 0.040 0.000 1.213 344 L CA 0.008 54.873 54.840 0.041 0.000 0.843 344 L CB 0.406 42.479 42.059 0.023 0.000 1.107 344 L HN 0.716 nan 8.230 nan 0.000 0.487 345 E N 0.623 120.848 120.200 0.041 0.000 2.489 345 E HA -0.009 4.339 4.350 -0.003 0.000 0.193 345 E C -0.095 176.523 176.600 0.030 0.000 1.057 345 E CA 0.174 56.597 56.400 0.037 0.000 0.866 345 E CB 0.561 30.289 29.700 0.046 0.000 0.916 345 E HN 0.457 nan 8.360 nan 0.000 0.500 346 E N 0.754 120.972 120.200 0.030 0.000 2.321 346 E HA 0.173 4.521 4.350 -0.003 0.000 0.281 346 E C -1.495 175.127 176.600 0.036 0.000 0.910 346 E CA -0.536 55.881 56.400 0.028 0.000 0.770 346 E CB 1.420 31.133 29.700 0.021 0.000 1.225 346 E HN -0.010 nan 8.360 nan 0.000 0.417 347 K N 1.649 122.074 120.400 0.041 0.000 2.412 347 K HA 0.321 4.639 4.320 -0.003 0.000 0.281 347 K C -0.113 176.520 176.600 0.055 0.000 1.027 347 K CA -0.216 56.101 56.287 0.051 0.000 0.989 347 K CB 0.828 33.357 32.500 0.048 0.000 0.935 347 K HN 0.154 nan 8.250 nan 0.000 0.475 348 V N 3.744 123.698 119.914 0.066 0.000 2.769 348 V HA 0.254 4.373 4.120 -0.003 0.000 0.312 348 V C -0.140 176.002 176.094 0.080 0.000 1.061 348 V CA -1.264 61.075 62.300 0.065 0.000 0.931 348 V CB 1.542 33.396 31.823 0.051 0.000 1.010 348 V HN 0.594 nan 8.190 nan 0.000 0.433 349 L N 2.010 123.268 121.223 0.059 0.000 2.536 349 L HA 0.762 5.101 4.340 -0.003 0.000 0.282 349 L C 0.251 177.168 176.870 0.077 0.000 1.147 349 L CA 0.250 55.119 54.840 0.049 0.000 0.936 349 L CB -0.580 41.491 42.059 0.020 0.000 1.279 349 L HN 0.677 nan 8.230 nan 0.000 0.461 350 A N 2.827 125.722 122.820 0.125 0.000 2.435 350 A HA 0.694 5.012 4.320 -0.003 0.000 0.304 350 A C -0.665 177.044 177.584 0.208 0.000 1.064 350 A CA -0.630 51.517 52.037 0.184 0.000 0.727 350 A CB 1.921 21.074 19.000 0.254 0.000 1.284 350 A HN 0.719 nan 8.150 nan 0.000 0.415 351 E N 0.567 120.890 120.200 0.204 0.000 2.259 351 E HA 0.628 4.976 4.350 -0.003 0.000 0.257 351 E C -0.639 176.131 176.600 0.282 0.000 0.998 351 E CA -0.684 55.830 56.400 0.190 0.000 0.866 351 E CB 1.657 31.454 29.700 0.163 0.000 1.220 351 E HN 0.676 nan 8.360 nan 0.000 0.415 352 V N -0.422 119.630 119.914 0.231 0.000 2.546 352 V HA 0.501 4.619 4.120 -0.003 0.000 0.284 352 V C 0.858 177.054 176.094 0.170 0.000 1.050 352 V CA -0.000 62.458 62.300 0.264 0.000 0.981 352 V CB 0.415 32.356 31.823 0.197 0.000 0.990 352 V HN 0.949 nan 8.190 nan 0.000 0.474 353 G N 2.289 111.178 108.800 0.147 0.000 2.305 353 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.287 353 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.287 353 G C -0.139 174.802 174.900 0.068 0.000 1.036 353 G CA 0.456 45.609 45.100 0.090 0.000 0.887 353 G HN 0.905 nan 8.290 nan 0.000 0.505 354 D N -1.147 119.295 120.400 0.070 0.000 2.478 354 D HA 0.416 5.055 4.640 -0.003 0.000 0.269 354 D C 1.137 177.439 176.300 0.003 0.000 1.232 354 D CA -0.654 53.380 54.000 0.056 0.000 1.059 354 D CB 0.362 41.211 40.800 0.081 0.000 1.104 354 D HN 0.194 nan 8.370 nan 0.000 0.566 355 R N 0.919 121.423 120.500 0.006 0.000 3.956 355 R HA 0.309 4.647 4.340 -0.003 0.000 0.237 355 R C -0.857 175.392 176.300 -0.086 0.000 1.552 355 R CA -0.319 55.739 56.100 -0.071 0.000 1.529 355 R CB -0.231 30.043 30.300 -0.044 0.000 1.376 355 R HN 0.123 nan 8.270 nan 0.000 0.733 356 V N 5.151 124.997 119.914 -0.113 0.000 2.607 356 V HA 0.423 4.542 4.120 -0.003 0.000 0.289 356 V C -0.392 175.609 176.094 -0.155 0.000 1.053 356 V CA -0.458 61.784 62.300 -0.098 0.000 0.996 356 V CB 1.261 33.026 31.823 -0.097 0.000 0.995 356 V HN 0.576 nan 8.190 nan 0.000 0.476 357 L N 5.657 126.816 121.223 -0.107 0.000 2.422 357 L HA 0.681 5.019 4.340 -0.003 0.000 0.264 357 L C -0.897 175.914 176.870 -0.098 0.000 0.984 357 L CA -0.872 53.905 54.840 -0.106 0.000 0.819 357 L CB 2.095 44.120 42.059 -0.055 0.000 1.330 357 L HN 0.503 nan 8.230 nan 0.000 0.410 358 I N 3.073 123.572 120.570 -0.118 0.000 2.416 358 I HA 0.331 4.500 4.170 -0.003 0.000 0.288 358 I C 0.004 176.062 176.117 -0.097 0.000 1.051 358 I CA 0.103 61.318 61.300 -0.142 0.000 1.375 358 I CB 1.573 39.484 38.000 -0.148 0.000 1.407 358 I HN 0.806 nan 8.210 nan 0.000 0.516 359 T N 3.589 118.113 114.554 -0.049 0.000 3.143 359 T HA 0.461 4.810 4.350 -0.003 0.000 0.312 359 T C -0.446 174.288 174.700 0.057 0.000 0.986 359 T CA -1.088 61.018 62.100 0.010 0.000 1.024 359 T CB 1.194 70.104 68.868 0.069 0.000 1.030 359 T HN 0.480 nan 8.240 nan 0.000 0.448 360 R N 2.633 123.172 120.500 0.063 0.000 2.457 360 R HA 0.468 4.806 4.340 -0.003 0.000 0.284 360 R C 0.833 177.212 176.300 0.132 0.000 1.024 360 R CA -1.014 55.152 56.100 0.111 0.000 1.025 360 R CB 1.023 31.392 30.300 0.114 0.000 1.063 360 R HN 0.648 nan 8.270 nan 0.000 0.493 361 L N 0.279 121.588 121.223 0.143 0.000 2.959 361 L HA 0.186 4.524 4.340 -0.003 0.000 0.259 361 L C 0.628 177.550 176.870 0.085 0.000 1.185 361 L CA 0.404 55.307 54.840 0.105 0.000 0.998 361 L CB -0.417 41.694 42.059 0.087 0.000 1.337 361 L HN 0.662 nan 8.230 nan 0.000 0.555 362 D N 0.939 121.393 120.400 0.089 0.000 2.328 362 D HA 0.005 4.643 4.640 -0.003 0.000 0.226 362 D C 0.494 176.822 176.300 0.046 0.000 1.066 362 D CA -0.046 53.992 54.000 0.064 0.000 0.861 362 D CB 0.162 40.999 40.800 0.062 0.000 0.912 362 D HN 0.446 nan 8.370 nan 0.000 0.521 363 L N 1.542 122.797 121.223 0.053 0.000 2.701 363 L HA 0.253 4.592 4.340 -0.003 0.000 0.237 363 L C -1.497 175.393 176.870 0.034 0.000 1.204 363 L CA -1.727 53.134 54.840 0.035 0.000 1.109 363 L CB 0.652 42.737 42.059 0.043 0.000 1.409 363 L HN -0.249 nan 8.230 nan 0.000 0.428 364 P HA -0.291 nan 4.420 nan 0.000 0.240 364 P C -1.252 176.061 177.300 0.022 0.000 0.765 364 P CA 1.971 65.086 63.100 0.024 0.000 1.100 364 P CB -1.674 30.035 31.700 0.016 0.000 0.753 365 P HA -0.242 nan 4.420 nan 0.000 0.226 365 P C 0.538 177.844 177.300 0.009 0.000 0.981 365 P CA 2.781 65.886 63.100 0.007 0.000 1.055 365 P CB -1.863 29.837 31.700 0.001 0.000 0.721 366 T N -2.688 111.875 114.554 0.015 0.000 2.737 366 T HA 0.286 4.634 4.350 -0.003 0.000 0.296 366 T C 1.189 175.916 174.700 0.046 0.000 0.922 366 T CA -0.095 62.017 62.100 0.021 0.000 1.079 366 T CB 0.410 69.298 68.868 0.033 0.000 0.892 366 T HN 0.107 nan 8.240 nan 0.000 0.514 367 T N 3.060 117.646 114.554 0.054 0.000 2.684 367 T HA -0.152 4.196 4.350 -0.003 0.000 0.267 367 T C 0.647 175.392 174.700 0.074 0.000 1.032 367 T CA 1.572 63.714 62.100 0.069 0.000 1.155 367 T CB -0.456 68.469 68.868 0.095 0.000 0.857 367 T HN 0.717 nan 8.240 nan 0.000 0.457 368 L N -1.054 120.222 121.223 0.089 0.000 2.439 368 L HA 0.470 4.808 4.340 -0.003 0.000 0.264 368 L C -0.302 176.638 176.870 0.117 0.000 1.531 368 L CA -0.829 54.070 54.840 0.099 0.000 0.727 368 L CB -0.560 41.556 42.059 0.095 0.000 0.952 368 L HN -0.131 nan 8.230 nan 0.000 0.521 369 R N 1.126 121.700 120.500 0.124 0.000 2.505 369 R HA 0.152 4.490 4.340 -0.003 0.000 0.274 369 R C 0.059 176.457 176.300 0.164 0.000 0.955 369 R CA 0.644 56.841 56.100 0.160 0.000 1.109 369 R CB 0.491 30.913 30.300 0.203 0.000 0.890 369 R HN 0.561 nan 8.270 nan 0.000 0.415 373 H N -1.147 117.823 119.070 -0.166 0.000 2.676 373 H HA 0.811 5.365 4.556 -0.003 0.000 0.352 373 H C 0.154 175.402 175.328 -0.133 0.000 1.193 373 H CA 0.256 56.134 56.048 -0.282 0.000 1.243 373 H CB 2.016 31.613 29.762 -0.276 0.000 1.751 373 H HN 1.281 nan 8.280 nan 0.000 0.567 374 G N 1.351 109.591 108.800 -0.933 0.000 2.655 374 G HA2 0.455 4.413 3.960 -0.003 0.000 0.296 374 G HA3 0.455 4.413 3.960 -0.003 0.000 0.296 374 G C -2.195 172.379 174.900 -0.544 0.000 1.485 374 G CA -0.756 44.019 45.100 -0.542 0.000 0.869 374 G HN 0.612 nan 8.290 nan 0.000 0.540 375 L N 2.429 123.487 121.223 -0.276 0.000 2.439 375 L HA 0.478 4.816 4.340 -0.003 0.000 0.270 375 L C 0.450 177.299 176.870 -0.035 0.000 0.972 375 L CA -0.840 53.916 54.840 -0.140 0.000 0.836 375 L CB 1.971 43.981 42.059 -0.082 0.000 1.255 375 L HN 0.454 nan 8.230 nan 0.000 0.404 376 I N 1.746 122.308 120.570 -0.012 0.000 3.292 376 I HA -0.050 4.119 4.170 -0.003 0.000 0.279 376 I C 0.768 176.917 176.117 0.053 0.000 1.268 376 I CA 0.796 62.097 61.300 0.001 0.000 1.342 376 I CB 0.636 38.628 38.000 -0.013 0.000 1.366 376 I HN 0.835 nan 8.210 nan 0.000 0.615 377 E N 0.357 120.587 120.200 0.051 0.000 3.769 377 E HA 0.065 4.413 4.350 -0.003 0.000 0.265 377 E C -0.542 176.169 176.600 0.184 0.000 1.260 377 E CA -0.347 56.124 56.400 0.118 0.000 1.835 377 E CB 0.437 30.208 29.700 0.118 0.000 1.819 377 E HN 0.713 nan 8.360 nan 0.000 0.824 378 E N 0.429 120.697 120.200 0.112 0.000 2.334 378 E HA 0.423 4.772 4.350 -0.003 0.000 0.256 378 E C -1.097 175.603 176.600 0.165 0.000 0.958 378 E CA -0.695 55.851 56.400 0.244 0.000 0.821 378 E CB 1.436 31.208 29.700 0.120 0.000 1.269 378 E HN -0.028 nan 8.360 nan 0.000 0.413 379 F N 0.466 120.413 119.950 -0.005 0.000 2.552 379 F HA 0.450 4.976 4.527 -0.003 0.000 0.369 379 F C -0.098 175.686 175.800 -0.026 0.000 1.112 379 F CA -0.686 57.311 58.000 -0.006 0.000 1.129 379 F CB 1.270 40.274 39.000 0.005 0.000 1.360 379 F HN 0.143 nan 8.300 nan 0.000 0.473 380 K N 3.514 123.940 120.400 0.043 0.000 2.469 380 K HA 0.486 4.805 4.320 -0.003 0.000 0.254 380 K C -2.993 173.577 176.600 -0.050 0.000 0.939 380 K CA -1.943 54.340 56.287 -0.006 0.000 0.812 380 K CB 3.415 35.882 32.500 -0.054 0.000 1.301 380 K HN 0.100 nan 8.250 nan 0.000 0.433 381 P HA 0.104 nan 4.420 nan 0.000 0.277 381 P C 1.156 178.409 177.300 -0.080 0.000 1.240 381 P CA -0.397 62.678 63.100 -0.042 0.000 0.798 381 P CB 0.525 32.214 31.700 -0.019 0.000 0.979 382 I N -0.115 120.406 120.570 -0.083 0.000 2.191 382 I HA -0.399 3.770 4.170 -0.003 0.000 0.248 382 I C 1.782 177.841 176.117 -0.096 0.000 1.061 382 I CA 1.823 63.060 61.300 -0.104 0.000 1.329 382 I CB -1.157 36.802 38.000 -0.069 0.000 1.024 382 I HN 0.264 nan 8.210 nan 0.000 0.423 383 K N 1.391 121.753 120.400 -0.064 0.000 1.978 383 K HA -0.186 4.132 4.320 -0.003 0.000 0.214 383 K C 1.694 178.259 176.600 -0.059 0.000 1.049 383 K CA 2.200 58.457 56.287 -0.051 0.000 0.939 383 K CB -0.590 31.890 32.500 -0.033 0.000 0.721 383 K HN 0.475 nan 8.250 nan 0.000 0.441 384 D N 0.919 121.284 120.400 -0.059 0.000 2.389 384 D HA -0.096 4.542 4.640 -0.003 0.000 0.221 384 D C 0.362 176.610 176.300 -0.087 0.000 0.974 384 D CA 0.893 54.859 54.000 -0.058 0.000 0.923 384 D CB -0.280 40.492 40.800 -0.047 0.000 0.892 384 D HN 0.194 nan 8.370 nan 0.000 0.518 385 L N 1.185 122.331 121.223 -0.129 0.000 2.265 385 L HA 0.217 4.556 4.340 -0.003 0.000 0.289 385 L C 0.429 177.226 176.870 -0.122 0.000 1.033 385 L CA -0.982 53.739 54.840 -0.199 0.000 0.814 385 L CB 0.775 42.611 42.059 -0.371 0.000 1.203 385 L HN -0.272 nan 8.230 nan 0.000 0.423 386 N N 2.627 121.294 118.700 -0.054 0.000 2.412 386 N HA 0.045 4.783 4.740 -0.003 0.000 0.258 386 N C 0.387 175.916 175.510 0.033 0.000 1.236 386 N CA 0.270 53.320 53.050 0.001 0.000 0.882 386 N CB 0.800 39.306 38.487 0.031 0.000 1.066 386 N HN 0.577 nan 8.380 nan 0.000 0.465 387 I N 0.021 120.602 120.570 0.019 0.000 3.739 387 I HA 0.578 4.747 4.170 -0.003 0.000 0.272 387 I C 0.604 176.738 176.117 0.028 0.000 1.167 387 I CA 0.387 61.706 61.300 0.032 0.000 1.386 387 I CB -0.653 37.349 38.000 0.004 0.000 1.490 387 I HN 0.538 nan 8.210 nan 0.000 0.452 388 K N 0.000 120.409 120.400 0.015 0.000 2.780 388 K HA 0.000 4.318 4.320 -0.003 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