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 3dkw_1_H DATA FIRST_RESID 1 DATA SEQUENCE MEFQRVHQQL LQSHHLFEPL SPVQLQELLA SSDLVNLDKG AYVFRQGEPA DATA SEQUENCE HAFYYLISGC VKIYRLTPEG QEKILEVTNE RNTFAEAMMF MDTPNYVATA DATA SEQUENCE QAVVPSQLFR FSNKAYLRQL QDNTPLALAL LAKLSTRLHQ RIDEIETLSL DATA SEQUENCE KNATHRVVRY LLTLAAHAPG ENCRVEIPVA KQLVAGHLSI QPETFSRIMH DATA SEQUENCE RLGDEGIIHL DGREISILDR ERLECFE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 E N 0.242 120.482 120.200 0.067 0.000 2.371 2 E HA 0.597 4.947 4.350 -0.000 0.000 0.257 2 E C -1.270 175.424 176.600 0.156 0.000 1.134 2 E CA -0.307 56.092 56.400 -0.002 0.000 0.919 2 E CB 0.446 30.084 29.700 -0.104 0.000 1.025 2 E HN 0.315 nan 8.360 nan 0.000 0.438 3 F N -0.442 119.512 119.950 0.007 0.000 2.177 3 F HA -0.277 4.250 4.527 -0.000 0.000 0.339 3 F C 1.196 177.003 175.800 0.012 0.000 1.260 3 F CA 0.629 58.635 58.000 0.010 0.000 0.998 3 F CB -0.428 38.576 39.000 0.006 0.000 4.007 3 F HN 0.604 nan 8.300 nan 0.000 0.261 4 Q N 0.861 120.793 119.800 0.220 0.000 2.178 4 Q HA 0.185 4.525 4.340 -0.000 0.000 0.195 4 Q C 0.836 176.892 176.000 0.093 0.000 0.960 4 Q CA 0.856 56.737 55.803 0.131 0.000 0.843 4 Q CB 0.187 29.007 28.738 0.137 0.000 0.927 4 Q HN 0.544 nan 8.270 nan 0.000 0.487 5 R N -0.520 120.035 120.500 0.091 0.000 3.416 5 R HA -0.177 4.163 4.340 -0.000 0.000 0.263 5 R C 0.286 176.567 176.300 -0.032 0.000 1.053 5 R CA 0.386 56.499 56.100 0.022 0.000 0.705 5 R CB -1.604 28.702 30.300 0.011 0.000 1.124 5 R HN 0.286 nan 8.270 nan 0.000 0.444 6 V N -1.721 118.149 119.914 -0.074 0.000 3.219 6 V HA 0.061 4.181 4.120 -0.000 0.000 0.240 6 V C 1.223 177.054 176.094 -0.437 0.000 1.222 6 V CA 0.819 62.955 62.300 -0.274 0.000 1.181 6 V CB 0.283 31.886 31.823 -0.367 0.000 0.941 6 V HN 0.399 nan 8.190 nan 0.000 0.471 7 H N -0.401 118.716 119.070 0.077 0.000 2.649 7 H HA 0.345 4.901 4.556 -0.000 0.000 0.258 7 H C 1.288 176.588 175.328 -0.048 0.000 1.165 7 H CA -0.146 55.939 56.048 0.061 0.000 1.006 7 H CB 0.701 30.573 29.762 0.183 0.000 1.743 7 H HN 0.464 nan 8.280 nan 0.000 0.609 8 Q N 0.640 120.453 119.800 0.021 0.000 2.137 8 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 8 Q C 2.021 177.989 176.000 -0.052 0.000 0.960 8 Q CA 1.150 56.932 55.803 -0.035 0.000 0.847 8 Q CB 0.290 29.020 28.738 -0.013 0.000 0.915 8 Q HN 0.607 nan 8.270 nan 0.000 0.448 9 Q N -0.095 119.691 119.800 -0.023 0.000 2.354 9 Q HA -0.033 4.307 4.340 -0.000 0.000 0.203 9 Q C 1.847 177.848 176.000 0.002 0.000 0.933 9 Q CA 0.358 56.154 55.803 -0.012 0.000 0.901 9 Q CB -0.078 28.659 28.738 -0.002 0.000 1.007 9 Q HN 0.190 nan 8.270 nan 0.000 0.495 10 L N 0.840 122.076 121.223 0.021 0.000 2.217 10 L HA 0.022 4.362 4.340 -0.000 0.000 0.211 10 L C 1.826 178.693 176.870 -0.005 0.000 1.107 10 L CA 1.344 56.223 54.840 0.066 0.000 0.783 10 L CB -0.132 42.031 42.059 0.174 0.000 0.919 10 L HN 0.269 nan 8.230 nan 0.000 0.442 11 L N -1.232 119.885 121.223 -0.176 0.000 2.240 11 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 11 L C 2.414 179.155 176.870 -0.214 0.000 1.106 11 L CA 0.808 55.374 54.840 -0.457 0.000 0.793 11 L CB -0.435 41.118 42.059 -0.843 0.000 0.927 11 L HN 0.399 nan 8.230 nan 0.000 0.446 12 Q N 0.353 120.112 119.800 -0.067 0.000 2.291 12 Q HA -0.171 4.169 4.340 -0.000 0.000 0.205 12 Q C 2.189 178.255 176.000 0.110 0.000 0.970 12 Q CA 1.544 57.378 55.803 0.051 0.000 0.876 12 Q CB 0.118 28.876 28.738 0.034 0.000 0.935 12 Q HN 0.570 nan 8.270 nan 0.000 0.455 13 S N -0.932 114.834 115.700 0.109 0.000 2.474 13 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 13 S C 0.798 175.517 174.600 0.198 0.000 0.997 13 S CA 0.030 58.313 58.200 0.139 0.000 0.949 13 S CB -0.352 62.931 63.200 0.138 0.000 0.766 13 S HN 0.438 nan 8.310 nan 0.000 0.517 14 H N 1.785 120.947 119.070 0.152 0.000 2.615 14 H HA 0.108 4.664 4.556 -0.000 0.000 0.363 14 H C 1.497 176.904 175.328 0.133 0.000 1.148 14 H CA 0.820 56.983 56.048 0.192 0.000 1.401 14 H CB 0.775 30.703 29.762 0.277 0.000 1.461 14 H HN 0.589 nan 8.280 nan 0.000 0.588 15 H N 1.909 120.809 119.070 -0.283 0.000 2.462 15 H HA -0.006 4.550 4.556 -0.000 0.000 0.292 15 H C 1.759 177.082 175.328 -0.010 0.000 1.049 15 H CA 1.081 57.053 56.048 -0.127 0.000 1.334 15 H CB -0.014 29.628 29.762 -0.201 0.000 1.404 15 H HN 0.427 nan 8.280 nan 0.000 0.544 16 L N -0.733 120.329 121.223 -0.268 0.000 2.418 16 L HA 0.081 4.421 4.340 -0.000 0.000 0.218 16 L C 0.691 177.294 176.870 -0.446 0.000 1.125 16 L CA 0.483 55.122 54.840 -0.335 0.000 0.835 16 L CB 0.040 41.725 42.059 -0.624 0.000 0.953 16 L HN 0.273 nan 8.230 nan 0.000 0.454 17 F N -1.654 118.331 119.950 0.057 0.000 2.706 17 F HA 0.125 4.652 4.527 0.000 0.000 0.313 17 F C 2.049 177.862 175.800 0.021 0.000 1.096 17 F CA -0.168 57.842 58.000 0.015 0.000 1.219 17 F CB 0.256 39.198 39.000 -0.095 0.000 1.051 17 F HN -0.103 nan 8.300 nan 0.000 0.568 18 E N 2.424 122.719 120.200 0.158 0.000 2.051 18 E HA -0.039 4.311 4.350 -0.000 0.000 0.189 18 E C -0.494 176.149 176.600 0.072 0.000 0.979 18 E CA 1.137 57.603 56.400 0.110 0.000 0.803 18 E CB -1.201 28.555 29.700 0.094 0.000 0.761 18 E HN 0.115 nan 8.360 nan 0.000 0.451 19 P HA -0.037 nan 4.420 nan 0.000 0.229 19 P C -0.012 177.301 177.300 0.021 0.000 1.160 19 P CA 0.485 63.602 63.100 0.028 0.000 0.777 19 P CB 0.061 31.770 31.700 0.015 0.000 0.814 20 L N 0.969 122.214 121.223 0.037 0.000 2.456 20 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 20 L C 1.219 178.109 176.870 0.034 0.000 1.189 20 L CA -0.358 54.500 54.840 0.030 0.000 0.846 20 L CB 0.279 42.380 42.059 0.070 0.000 1.111 20 L HN 0.029 nan 8.230 nan 0.000 0.475 21 S N 2.840 118.550 115.700 0.016 0.000 2.617 21 S HA 0.298 4.768 4.470 -0.000 0.000 0.269 21 S C -1.633 172.980 174.600 0.022 0.000 1.292 21 S CA -1.235 56.974 58.200 0.015 0.000 1.010 21 S CB 1.068 64.271 63.200 0.004 0.000 0.944 21 S HN 0.499 nan 8.310 nan 0.000 0.536 22 P HA -0.061 nan 4.420 nan 0.000 0.221 22 P C 1.347 178.656 177.300 0.014 0.000 1.145 22 P CA 0.566 63.673 63.100 0.012 0.000 0.795 22 P CB -0.199 31.500 31.700 -0.003 0.000 0.775 23 V N 0.150 120.071 119.914 0.013 0.000 2.453 23 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 23 V C 2.565 178.675 176.094 0.026 0.000 1.048 23 V CA 1.706 64.016 62.300 0.016 0.000 1.049 23 V CB -1.143 30.685 31.823 0.009 0.000 0.672 23 V HN 0.142 nan 8.190 nan 0.000 0.457 24 Q N -1.031 118.783 119.800 0.025 0.000 2.402 24 Q HA 0.073 4.412 4.340 -0.000 0.000 0.206 24 Q C 1.994 178.035 176.000 0.067 0.000 0.919 24 Q CA 0.347 56.168 55.803 0.030 0.000 0.923 24 Q CB 0.200 28.936 28.738 -0.004 0.000 1.048 24 Q HN 0.492 nan 8.270 nan 0.000 0.515 25 L N 0.538 121.804 121.223 0.071 0.000 2.095 25 L HA -0.097 4.243 4.340 -0.000 0.000 0.204 25 L C 2.233 179.159 176.870 0.094 0.000 1.080 25 L CA 1.707 56.607 54.840 0.099 0.000 0.759 25 L CB -0.243 41.860 42.059 0.072 0.000 0.914 25 L HN 0.110 nan 8.230 nan 0.000 0.439 26 Q N -0.149 119.693 119.800 0.070 0.000 2.123 26 Q HA -0.242 4.098 4.340 -0.000 0.000 0.199 26 Q C 2.093 178.153 176.000 0.100 0.000 0.966 26 Q CA 1.712 57.562 55.803 0.079 0.000 0.845 26 Q CB 0.061 28.837 28.738 0.062 0.000 0.907 26 Q HN 0.693 nan 8.270 nan 0.000 0.439 27 E N -0.189 120.065 120.200 0.090 0.000 2.204 27 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 27 E C 1.965 178.632 176.600 0.112 0.000 0.989 27 E CA 0.440 56.892 56.400 0.087 0.000 0.824 27 E CB 0.095 29.835 29.700 0.067 0.000 0.756 27 E HN 0.180 nan 8.360 nan 0.000 0.477 28 L N 0.578 121.896 121.223 0.158 0.000 2.217 28 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 28 L C 1.874 178.899 176.870 0.258 0.000 1.107 28 L CA 1.181 56.178 54.840 0.261 0.000 0.783 28 L CB -0.084 42.193 42.059 0.364 0.000 0.919 28 L HN 0.176 nan 8.230 nan 0.000 0.442 29 L N -0.836 120.488 121.223 0.169 0.000 2.201 29 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 29 L C 2.557 179.428 176.870 0.000 0.000 1.105 29 L CA 0.844 55.716 54.840 0.053 0.000 0.775 29 L CB -0.828 41.261 42.059 0.050 0.000 0.913 29 L HN 0.346 nan 8.230 nan 0.000 0.440 30 A N -1.131 121.713 122.820 0.039 0.000 1.929 30 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 30 A C 2.202 179.779 177.584 -0.012 0.000 1.176 30 A CA 1.512 53.558 52.037 0.015 0.000 0.628 30 A CB -0.337 18.683 19.000 0.033 0.000 0.816 30 A HN 0.263 nan 8.150 nan 0.000 0.444 31 S N 0.589 116.292 115.700 0.004 0.000 2.667 31 S HA 0.306 4.776 4.470 -0.000 0.000 0.251 31 S C 0.033 174.576 174.600 -0.095 0.000 1.075 31 S CA 0.301 58.495 58.200 -0.011 0.000 1.130 31 S CB -0.995 62.234 63.200 0.048 0.000 0.795 31 S HN 0.670 nan 8.310 nan 0.000 0.462 32 S N 0.709 116.291 115.700 -0.197 0.000 2.571 32 S HA 0.594 5.064 4.470 -0.000 0.000 0.284 32 S C -1.777 172.684 174.600 -0.231 0.000 1.128 32 S CA -0.955 56.995 58.200 -0.416 0.000 0.970 32 S CB 1.619 64.183 63.200 -1.060 0.000 1.039 32 S HN 0.174 nan 8.310 nan 0.000 0.485 33 D N 2.307 122.587 120.400 -0.199 0.000 2.308 33 D HA 0.383 5.023 4.640 -0.000 0.000 0.242 33 D C -0.689 175.517 176.300 -0.157 0.000 1.059 33 D CA -0.390 53.535 54.000 -0.125 0.000 0.830 33 D CB 1.718 42.463 40.800 -0.092 0.000 1.161 33 D HN 0.504 nan 8.370 nan 0.000 0.494 34 L N 3.374 124.466 121.223 -0.218 0.000 2.281 34 L HA 0.426 4.766 4.340 -0.000 0.000 0.285 34 L C -0.938 175.775 176.870 -0.262 0.000 1.074 34 L CA -0.272 54.292 54.840 -0.461 0.000 0.817 34 L CB 1.096 42.764 42.059 -0.652 0.000 1.168 34 L HN 0.147 nan 8.230 nan 0.000 0.434 35 V N 6.119 125.905 119.914 -0.214 0.000 2.638 35 V HA 0.597 4.717 4.120 -0.000 0.000 0.306 35 V C -0.975 175.059 176.094 -0.100 0.000 1.052 35 V CA -0.667 61.569 62.300 -0.108 0.000 0.885 35 V CB 2.167 33.975 31.823 -0.025 0.000 0.999 35 V HN 0.902 nan 8.190 nan 0.000 0.424 36 N N 6.177 124.826 118.700 -0.086 0.000 2.438 36 N HA 0.639 5.379 4.740 -0.000 0.000 0.282 36 N C -0.938 174.539 175.510 -0.056 0.000 1.037 36 N CA -0.217 52.788 53.050 -0.074 0.000 0.942 36 N CB 1.570 40.015 38.487 -0.071 0.000 1.136 36 N HN 0.635 nan 8.380 nan 0.000 0.481 37 L N 0.709 121.896 121.223 -0.060 0.000 2.334 37 L HA 0.481 4.821 4.340 -0.000 0.000 0.276 37 L C 0.296 177.121 176.870 -0.075 0.000 1.014 37 L CA -0.981 53.819 54.840 -0.067 0.000 0.815 37 L CB 1.651 43.660 42.059 -0.082 0.000 1.268 37 L HN 0.400 nan 8.230 nan 0.000 0.428 38 D N 1.030 121.382 120.400 -0.079 0.000 2.466 38 D HA 0.132 4.772 4.640 -0.000 0.000 0.262 38 D C -0.291 175.945 176.300 -0.107 0.000 1.177 38 D CA -0.463 53.489 54.000 -0.080 0.000 1.035 38 D CB 1.020 41.780 40.800 -0.067 0.000 1.105 38 D HN 0.306 nan 8.370 nan 0.000 0.551 39 K N -0.066 120.275 120.400 -0.099 0.000 2.378 39 K HA 0.333 4.653 4.320 -0.000 0.000 0.288 39 K C 0.468 176.977 176.600 -0.151 0.000 1.057 39 K CA 0.719 56.936 56.287 -0.117 0.000 0.971 39 K CB -0.107 32.339 32.500 -0.091 0.000 0.975 39 K HN 0.621 nan 8.250 nan 0.000 0.475 40 G N 2.266 110.937 108.800 -0.215 0.000 2.232 40 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.226 40 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.226 40 G C 0.100 174.699 174.900 -0.502 0.000 0.996 40 G CA -0.078 44.837 45.100 -0.309 0.000 0.626 40 G HN 0.899 nan 8.290 nan 0.000 0.509 41 A N -0.014 122.594 122.820 -0.354 0.000 2.445 41 A HA 0.630 4.950 4.320 -0.000 0.000 0.242 41 A C -0.183 177.148 177.584 -0.422 0.000 1.075 41 A CA 0.107 51.953 52.037 -0.319 0.000 0.777 41 A CB 0.118 19.026 19.000 -0.153 0.000 1.013 41 A HN 0.724 nan 8.150 nan 0.000 0.493 42 Y N 1.709 121.950 120.300 -0.099 0.000 2.320 42 Y HA 0.328 4.878 4.550 -0.000 0.000 0.334 42 Y C 1.349 177.127 175.900 -0.202 0.000 1.055 42 Y CA -0.502 57.505 58.100 -0.156 0.000 1.143 42 Y CB 1.343 39.731 38.460 -0.120 0.000 1.193 42 Y HN 0.351 nan 8.280 nan 0.000 0.477 43 V N 2.961 122.751 119.914 -0.208 0.000 2.244 43 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 43 V C -0.040 175.933 176.094 -0.203 0.000 1.042 43 V CA 1.456 63.560 62.300 -0.327 0.000 1.006 43 V CB -0.513 31.008 31.823 -0.503 0.000 0.641 43 V HN 0.685 nan 8.190 nan 0.000 0.446 44 F N -1.613 118.201 119.950 -0.226 0.000 2.628 44 F HA 0.770 5.297 4.527 -0.000 0.000 0.309 44 F C -0.609 175.063 175.800 -0.214 0.000 1.108 44 F CA -1.655 56.169 58.000 -0.293 0.000 0.971 44 F CB 1.078 39.613 39.000 -0.774 0.000 1.279 44 F HN -0.235 nan 8.300 nan 0.000 0.441 45 R N 1.272 121.805 120.500 0.055 0.000 2.720 45 R HA 0.374 4.714 4.340 -0.000 0.000 0.272 45 R C -0.805 175.575 176.300 0.134 0.000 0.991 45 R CA -1.169 54.928 56.100 -0.005 0.000 1.010 45 R CB 1.672 31.921 30.300 -0.086 0.000 1.141 45 R HN 0.837 nan 8.270 nan 0.000 0.494 46 Q N 0.531 120.377 119.800 0.077 0.000 2.274 46 Q HA 0.136 4.476 4.340 -0.000 0.000 0.280 46 Q C 0.448 176.518 176.000 0.116 0.000 1.047 46 Q CA 1.349 57.227 55.803 0.125 0.000 0.907 46 Q CB 0.424 29.200 28.738 0.063 0.000 1.171 46 Q HN 0.910 nan 8.270 nan 0.000 0.381 47 G N 3.352 112.241 108.800 0.149 0.000 2.218 47 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 47 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 47 G C -0.284 174.698 174.900 0.136 0.000 0.994 47 G CA -0.106 45.060 45.100 0.109 0.000 0.637 47 G HN 0.626 nan 8.290 nan 0.000 0.505 48 E N 1.922 122.258 120.200 0.228 0.000 2.338 48 E HA 0.365 4.715 4.350 -0.000 0.000 0.272 48 E C -2.413 174.342 176.600 0.258 0.000 1.029 48 E CA -1.770 54.796 56.400 0.276 0.000 0.872 48 E CB 1.010 30.925 29.700 0.358 0.000 1.015 48 E HN 0.115 nan 8.360 nan 0.000 0.417 49 P HA -0.048 nan 4.420 nan 0.000 0.263 49 P C -1.192 176.035 177.300 -0.122 0.000 1.195 49 P CA 0.202 63.324 63.100 0.037 0.000 0.762 49 P CB 0.570 32.415 31.700 0.242 0.000 0.799 50 A N 3.782 126.220 122.820 -0.637 0.000 2.302 50 A HA 0.269 4.589 4.320 -0.000 0.000 0.295 50 A C 0.309 177.485 177.584 -0.680 0.000 1.235 50 A CA 0.051 51.508 52.037 -0.965 0.000 0.876 50 A CB -0.367 17.917 19.000 -1.193 0.000 1.133 50 A HN 0.655 nan 8.150 nan 0.000 0.533 51 H N 1.000 119.986 119.070 -0.139 0.000 3.540 51 H HA 0.444 5.000 4.556 -0.000 0.000 0.259 51 H C -0.011 175.296 175.328 -0.036 0.000 1.197 51 H CA 0.854 56.862 56.048 -0.067 0.000 1.136 51 H CB 0.965 30.711 29.762 -0.027 0.000 1.605 51 H HN 0.843 nan 8.280 nan 0.000 0.657 52 A N 1.220 124.072 122.820 0.055 0.000 2.555 52 A HA 0.455 4.775 4.320 -0.000 0.000 0.297 52 A C -1.273 176.246 177.584 -0.107 0.000 1.060 52 A CA -0.779 51.229 52.037 -0.048 0.000 0.710 52 A CB 0.888 19.782 19.000 -0.176 0.000 1.282 52 A HN 0.158 nan 8.150 nan 0.000 0.399 53 F N 0.321 120.134 119.950 -0.228 0.000 2.432 53 F HA 0.896 5.423 4.527 0.000 0.000 0.329 53 F C -0.983 174.635 175.800 -0.304 0.000 1.076 53 F CA -1.277 56.590 58.000 -0.221 0.000 1.018 53 F CB 0.535 39.428 39.000 -0.178 0.000 1.201 53 F HN 0.477 nan 8.300 nan 0.000 0.489 54 Y N 1.351 121.521 120.300 -0.216 0.000 2.457 54 Y HA 0.460 5.010 4.550 -0.000 0.000 0.333 54 Y C -1.059 174.772 175.900 -0.114 0.000 1.119 54 Y CA -0.979 56.968 58.100 -0.256 0.000 1.143 54 Y CB 1.541 39.800 38.460 -0.334 0.000 1.230 54 Y HN 0.719 nan 8.280 nan 0.000 0.469 55 Y N 3.195 123.595 120.300 0.167 0.000 2.331 55 Y HA 0.554 5.103 4.550 -0.000 0.000 0.334 55 Y C -1.711 174.369 175.900 0.301 0.000 0.960 55 Y CA -1.324 56.904 58.100 0.214 0.000 1.130 55 Y CB 1.032 39.604 38.460 0.187 0.000 1.164 55 Y HN 0.607 nan 8.280 nan 0.000 0.458 56 L N 7.518 128.597 121.223 -0.239 0.000 2.265 56 L HA 0.350 4.690 4.340 -0.000 0.000 0.288 56 L C -0.458 176.177 176.870 -0.392 0.000 1.058 56 L CA 0.197 54.961 54.840 -0.125 0.000 0.809 56 L CB 0.762 42.861 42.059 0.068 0.000 1.179 56 L HN 0.838 nan 8.230 nan 0.000 0.429 57 I N 2.129 122.637 120.570 -0.103 0.000 2.556 57 I HA 0.158 4.328 4.170 -0.000 0.000 0.251 57 I C 0.646 176.766 176.117 0.005 0.000 1.105 57 I CA 0.789 62.093 61.300 0.007 0.000 1.436 57 I CB -0.400 37.677 38.000 0.128 0.000 1.139 57 I HN 0.712 nan 8.210 nan 0.000 0.438 58 S N -0.439 115.257 115.700 -0.005 0.000 2.540 58 S HA 0.834 5.304 4.470 -0.000 0.000 0.275 58 S C -0.210 174.379 174.600 -0.018 0.000 1.123 58 S CA -0.164 58.034 58.200 -0.003 0.000 0.907 58 S CB 1.743 64.945 63.200 0.005 0.000 1.081 58 S HN 0.835 nan 8.310 nan 0.000 0.476 59 G N -0.033 108.754 108.800 -0.020 0.000 2.447 59 G HA2 0.198 4.158 3.960 -0.000 0.000 0.220 59 G HA3 0.198 4.158 3.960 -0.000 0.000 0.220 59 G C -0.685 174.188 174.900 -0.046 0.000 1.261 59 G CA -0.340 44.738 45.100 -0.036 0.000 1.000 59 G HN 1.977 nan 8.290 nan 0.000 0.515 60 C N -0.390 118.868 119.300 -0.071 0.000 2.686 60 C HA 0.772 5.232 4.460 -0.000 0.000 0.318 60 C C -0.500 174.400 174.990 -0.149 0.000 1.160 60 C CA -0.043 58.920 59.018 -0.093 0.000 1.396 60 C CB 0.773 28.470 27.740 -0.071 0.000 1.924 60 C HN 1.264 nan 8.230 nan 0.000 0.471 61 V N 6.816 126.593 119.914 -0.228 0.000 2.483 61 V HA 0.506 4.626 4.120 -0.000 0.000 0.297 61 V C -0.204 175.682 176.094 -0.347 0.000 1.027 61 V CA -0.487 61.602 62.300 -0.353 0.000 0.855 61 V CB 1.749 33.200 31.823 -0.619 0.000 0.995 61 V HN 0.924 nan 8.190 nan 0.000 0.424 62 K N 4.492 124.753 120.400 -0.231 0.000 2.123 62 K HA 0.745 5.065 4.320 -0.000 0.000 0.248 62 K C -0.170 176.337 176.600 -0.155 0.000 0.969 62 K CA -0.734 55.479 56.287 -0.123 0.000 0.882 62 K CB 2.352 34.858 32.500 0.011 0.000 1.080 62 K HN 0.420 nan 8.250 nan 0.000 0.441 63 I N -0.376 120.131 120.570 -0.106 0.000 3.345 63 I HA 0.057 4.227 4.170 -0.000 0.000 0.258 63 I C -0.182 175.644 176.117 -0.485 0.000 1.134 63 I CA -0.365 60.775 61.300 -0.266 0.000 1.457 63 I CB -0.152 37.790 38.000 -0.097 0.000 1.425 63 I HN 0.884 nan 8.210 nan 0.000 0.461 64 Y N 2.083 122.374 120.300 -0.016 0.000 2.534 64 Y HA -0.373 4.177 4.550 -0.000 0.000 0.374 64 Y C 0.233 176.146 175.900 0.022 0.000 1.685 64 Y CA -0.078 58.022 58.100 0.000 0.000 1.419 64 Y CB -0.745 37.707 38.460 -0.013 0.000 2.036 64 Y HN 0.167 nan 8.280 nan 0.000 0.267 65 R N 1.437 122.084 120.500 0.246 0.000 2.549 65 R HA 0.455 4.795 4.340 -0.000 0.000 0.399 65 R C 0.623 177.051 176.300 0.212 0.000 0.964 65 R CA 0.343 56.527 56.100 0.140 0.000 1.173 65 R CB 0.153 30.504 30.300 0.084 0.000 1.535 65 R HN 0.839 nan 8.270 nan 0.000 0.551 66 L N -0.537 120.895 121.223 0.350 0.000 3.782 66 L HA -0.435 3.905 4.340 -0.000 0.000 0.053 66 L C 0.209 177.136 176.870 0.096 0.000 4.256 66 L CA 2.008 56.962 54.840 0.190 0.000 0.725 66 L CB -1.949 40.210 42.059 0.166 0.000 3.466 66 L HN 0.557 nan 8.230 nan 0.000 0.901 67 T N -5.505 109.098 114.554 0.081 0.000 0.541 67 T HA -0.127 4.223 4.350 -0.000 0.000 0.774 67 T C -1.462 173.260 174.700 0.036 0.000 0.992 67 T CA 0.013 62.144 62.100 0.052 0.000 4.077 67 T CB -1.786 67.109 68.868 0.046 0.000 2.303 67 T HN 0.466 nan 8.240 nan 0.000 0.398 68 P HA 0.086 nan 4.420 nan 0.000 0.196 68 P C 1.367 178.674 177.300 0.013 0.000 1.105 68 P CA 1.382 64.494 63.100 0.019 0.000 0.866 68 P CB -0.094 31.616 31.700 0.016 0.000 0.706 69 E N -0.264 119.941 120.200 0.009 0.000 2.002 69 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 69 E C 2.058 178.658 176.600 -0.000 0.000 0.974 69 E CA 0.818 57.220 56.400 0.004 0.000 0.853 69 E CB -1.295 28.406 29.700 0.003 0.000 0.808 69 E HN 0.310 nan 8.360 nan 0.000 0.492 70 G N 0.133 108.932 108.800 -0.001 0.000 3.719 70 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.266 70 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.266 70 G C 1.033 175.923 174.900 -0.017 0.000 0.902 70 G CA 2.373 47.470 45.100 -0.006 0.000 0.775 70 G HN 0.510 nan 8.290 nan 0.000 1.342 71 Q N -3.250 116.536 119.800 -0.023 0.000 7.794 71 Q HA 0.031 4.371 4.340 -0.000 0.000 0.364 71 Q C -0.617 175.340 176.000 -0.071 0.000 0.933 71 Q CA 0.454 56.230 55.803 -0.045 0.000 0.560 71 Q CB 0.308 29.009 28.738 -0.062 0.000 0.260 71 Q HN 0.552 nan 8.270 nan 0.000 0.882 72 E N 1.522 121.666 120.200 -0.093 0.000 2.580 72 E HA 0.236 4.586 4.350 -0.000 0.000 0.248 72 E C -1.563 175.025 176.600 -0.020 0.000 1.018 72 E CA -0.218 56.099 56.400 -0.139 0.000 0.775 72 E CB 1.792 31.259 29.700 -0.388 0.000 1.378 72 E HN -0.030 nan 8.360 nan 0.000 0.401 73 K N 4.641 125.080 120.400 0.064 0.000 2.292 73 K HA 0.166 4.486 4.320 -0.000 0.000 0.290 73 K C -0.211 176.462 176.600 0.122 0.000 1.083 73 K CA -0.449 55.882 56.287 0.074 0.000 0.918 73 K CB 0.340 32.880 32.500 0.067 0.000 1.089 73 K HN 0.359 nan 8.250 nan 0.000 0.473 74 I N 6.276 126.902 120.570 0.093 0.000 2.416 74 I HA -0.029 4.141 4.170 -0.000 0.000 0.288 74 I C 0.998 177.157 176.117 0.071 0.000 1.051 74 I CA -0.143 61.218 61.300 0.102 0.000 1.375 74 I CB 0.831 38.870 38.000 0.066 0.000 1.407 74 I HN 0.686 nan 8.210 nan 0.000 0.516 75 L N 5.150 126.416 121.223 0.071 0.000 2.221 75 L HA 0.106 4.446 4.340 -0.000 0.000 0.202 75 L C 0.750 177.651 176.870 0.052 0.000 1.074 75 L CA 1.084 55.959 54.840 0.058 0.000 0.795 75 L CB -0.238 41.859 42.059 0.063 0.000 0.960 75 L HN 0.726 nan 8.230 nan 0.000 0.458 76 E N -1.172 119.059 120.200 0.051 0.000 2.311 76 E HA 0.470 4.820 4.350 -0.000 0.000 0.281 76 E C -1.498 175.117 176.600 0.026 0.000 0.905 76 E CA -0.606 55.823 56.400 0.048 0.000 0.778 76 E CB 1.927 31.671 29.700 0.072 0.000 1.240 76 E HN -0.231 nan 8.360 nan 0.000 0.410 77 V N 2.803 122.726 119.914 0.016 0.000 2.406 77 V HA 0.288 4.408 4.120 -0.000 0.000 0.272 77 V C -0.039 176.050 176.094 -0.009 0.000 1.043 77 V CA -0.292 62.001 62.300 -0.012 0.000 0.915 77 V CB 1.391 33.208 31.823 -0.009 0.000 0.988 77 V HN 0.784 nan 8.190 nan 0.000 0.466 78 T N 5.482 120.001 114.554 -0.058 0.000 2.767 78 T HA 0.388 4.738 4.350 -0.000 0.000 0.288 78 T C 0.090 174.773 174.700 -0.029 0.000 0.963 78 T CA -0.450 61.635 62.100 -0.025 0.000 1.019 78 T CB 0.692 69.502 68.868 -0.095 0.000 0.923 78 T HN 0.639 nan 8.240 nan 0.000 0.468 79 N N 1.746 120.461 118.700 0.025 0.000 2.566 79 N HA 0.285 5.025 4.740 -0.000 0.000 0.299 79 N C 0.130 175.654 175.510 0.023 0.000 1.277 79 N CA -0.938 52.122 53.050 0.017 0.000 0.965 79 N CB 0.461 38.967 38.487 0.031 0.000 1.142 79 N HN 0.716 nan 8.380 nan 0.000 0.596 80 E N -0.084 120.126 120.200 0.018 0.000 2.383 80 E HA 0.252 4.602 4.350 -0.000 0.000 0.264 80 E C -0.665 175.952 176.600 0.027 0.000 1.050 80 E CA -0.358 56.046 56.400 0.006 0.000 0.896 80 E CB 0.798 30.508 29.700 0.017 0.000 0.982 80 E HN 0.404 nan 8.360 nan 0.000 0.424 81 R N 0.797 121.277 120.500 -0.034 0.000 3.774 81 R HA -0.151 4.188 4.340 -0.000 0.000 0.320 81 R C -0.923 175.475 176.300 0.163 0.000 1.175 81 R CA 0.823 56.959 56.100 0.060 0.000 0.849 81 R CB -2.130 28.275 30.300 0.174 0.000 1.365 81 R HN 0.753 nan 8.270 nan 0.000 0.502 82 N N -0.370 118.356 118.700 0.043 0.000 2.242 82 N HA 0.296 5.036 4.740 -0.000 0.000 0.292 82 N C -0.468 175.178 175.510 0.225 0.000 1.125 82 N CA -0.479 52.727 53.050 0.260 0.000 0.783 82 N CB 2.097 40.734 38.487 0.249 0.000 1.558 82 N HN 0.087 nan 8.380 nan 0.000 0.472 83 T N -0.881 113.914 114.554 0.400 0.000 2.928 83 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 83 T C -0.514 174.438 174.700 0.420 0.000 1.008 83 T CA -0.570 61.739 62.100 0.347 0.000 1.057 83 T CB 0.463 69.512 68.868 0.301 0.000 1.018 83 T HN 0.414 nan 8.240 nan 0.000 0.493 84 F N -0.744 119.388 119.950 0.303 0.000 2.581 84 F HA 0.739 5.266 4.527 -0.000 0.000 0.311 84 F C 0.298 176.300 175.800 0.337 0.000 1.113 84 F CA -0.879 57.288 58.000 0.278 0.000 0.935 84 F CB 1.094 40.236 39.000 0.237 0.000 1.232 84 F HN 1.089 nan 8.300 nan 0.000 0.445 85 A N 1.650 124.688 122.820 0.362 0.000 2.996 85 A HA -0.212 4.108 4.320 -0.000 0.000 0.257 85 A C 1.379 179.037 177.584 0.123 0.000 1.394 85 A CA 1.212 53.404 52.037 0.257 0.000 0.820 85 A CB -2.254 16.938 19.000 0.321 0.000 1.054 85 A HN 1.050 nan 8.150 nan 0.000 0.619 86 E N -0.727 119.517 120.200 0.074 0.000 2.340 86 E HA 0.283 4.633 4.350 -0.000 0.000 0.194 86 E C 1.596 178.141 176.600 -0.093 0.000 0.996 86 E CA 0.998 57.310 56.400 -0.146 0.000 0.869 86 E CB -0.858 28.664 29.700 -0.297 0.000 0.835 86 E HN 1.312 nan 8.360 nan 0.000 0.493 87 A N 1.401 124.266 122.820 0.075 0.000 2.067 87 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 87 A C 2.281 179.940 177.584 0.125 0.000 1.156 87 A CA 0.816 52.968 52.037 0.193 0.000 0.683 87 A CB -0.537 18.546 19.000 0.138 0.000 0.808 87 A HN 0.189 nan 8.150 nan 0.000 0.455 88 M N -1.001 118.613 119.600 0.023 0.000 2.358 88 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 88 M C 2.296 178.515 176.300 -0.135 0.000 1.064 88 M CA 1.547 56.821 55.300 -0.044 0.000 1.093 88 M CB -0.436 32.121 32.600 -0.072 0.000 1.401 88 M HN 0.651 nan 8.290 nan 0.000 0.440 89 M N 0.399 119.859 119.600 -0.233 0.000 2.086 89 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 89 M C 1.543 177.606 176.300 -0.395 0.000 1.067 89 M CA 2.101 57.156 55.300 -0.409 0.000 1.116 89 M CB -0.139 32.043 32.600 -0.696 0.000 1.348 89 M HN 0.162 nan 8.290 nan 0.000 0.407 90 F N -0.100 119.800 119.950 -0.084 0.000 2.456 90 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 90 F C 1.321 177.089 175.800 -0.054 0.000 1.104 90 F CA -0.180 57.784 58.000 -0.059 0.000 1.435 90 F CB -0.473 38.495 39.000 -0.054 0.000 1.078 90 F HN 0.107 nan 8.300 nan 0.000 0.546 91 M N 1.413 121.068 119.600 0.092 0.000 2.184 91 M HA -0.039 4.441 4.480 -0.000 0.000 0.296 91 M C 1.356 177.650 176.300 -0.010 0.000 1.165 91 M CA 0.282 55.605 55.300 0.037 0.000 1.175 91 M CB 0.141 32.749 32.600 0.013 0.000 1.392 91 M HN 0.174 nan 8.290 nan 0.000 0.457 92 D N -0.923 119.470 120.400 -0.011 0.000 2.323 92 D HA -0.043 4.597 4.640 -0.000 0.000 0.209 92 D C 0.381 176.650 176.300 -0.051 0.000 0.973 92 D CA 0.277 54.261 54.000 -0.026 0.000 0.874 92 D CB -0.812 39.980 40.800 -0.012 0.000 0.930 92 D HN 0.609 nan 8.370 nan 0.000 0.521 93 T N -0.581 113.938 114.554 -0.058 0.000 2.817 93 T HA 0.212 4.562 4.350 -0.000 0.000 0.295 93 T C -1.430 173.183 174.700 -0.144 0.000 0.958 93 T CA -1.131 60.921 62.100 -0.080 0.000 1.157 93 T CB 1.565 70.395 68.868 -0.063 0.000 0.898 93 T HN -0.040 nan 8.240 nan 0.000 0.536 94 P HA 0.075 nan 4.420 nan 0.000 0.235 94 P C 0.008 177.129 177.300 -0.297 0.000 1.177 94 P CA 0.288 63.257 63.100 -0.220 0.000 0.785 94 P CB 0.432 32.045 31.700 -0.144 0.000 0.885 95 N N -0.930 117.635 118.700 -0.225 0.000 2.402 95 N HA 0.244 4.984 4.740 -0.000 0.000 0.294 95 N C -0.785 174.587 175.510 -0.229 0.000 1.203 95 N CA -0.730 52.183 53.050 -0.229 0.000 0.838 95 N CB 0.913 39.364 38.487 -0.060 0.000 1.306 95 N HN -0.156 nan 8.380 nan 0.000 0.510 96 Y N 0.434 120.716 120.300 -0.030 0.000 2.497 96 Y HA -0.033 4.517 4.550 -0.000 0.000 0.334 96 Y C 1.789 177.723 175.900 0.057 0.000 1.199 96 Y CA -0.364 57.731 58.100 -0.009 0.000 1.425 96 Y CB 0.581 39.067 38.460 0.044 0.000 1.291 96 Y HN 0.323 nan 8.280 nan 0.000 0.562 97 V N -0.664 119.389 119.914 0.230 0.000 3.052 97 V HA 0.434 4.554 4.120 -0.000 0.000 0.254 97 V C 0.723 176.904 176.094 0.144 0.000 1.100 97 V CA 0.831 63.220 62.300 0.149 0.000 1.112 97 V CB -0.742 31.148 31.823 0.111 0.000 0.738 97 V HN 0.709 nan 8.190 nan 0.000 0.469 98 A N -0.482 122.460 122.820 0.203 0.000 2.564 98 A HA 0.762 5.082 4.320 -0.000 0.000 0.288 98 A C -0.288 177.304 177.584 0.013 0.000 1.164 98 A CA -0.277 51.795 52.037 0.057 0.000 0.712 98 A CB 1.268 20.247 19.000 -0.036 0.000 1.303 98 A HN 0.153 nan 8.150 nan 0.000 0.418 99 T N 1.921 116.312 114.554 -0.272 0.000 2.853 99 T HA 0.577 4.926 4.350 -0.000 0.000 0.317 99 T C 0.265 174.592 174.700 -0.621 0.000 1.059 99 T CA 0.350 62.242 62.100 -0.348 0.000 0.954 99 T CB 0.526 69.261 68.868 -0.222 0.000 0.994 99 T HN 1.116 nan 8.240 nan 0.000 0.479 100 A N 3.633 125.974 122.820 -0.797 0.000 2.371 100 A HA 0.628 4.948 4.320 -0.000 0.000 0.257 100 A C 0.168 177.534 177.584 -0.364 0.000 1.089 100 A CA -0.399 51.168 52.037 -0.783 0.000 0.794 100 A CB 0.595 18.778 19.000 -1.362 0.000 1.029 100 A HN 0.747 nan 8.150 nan 0.000 0.488 101 Q N -0.034 119.630 119.800 -0.226 0.000 2.391 101 Q HA 0.583 4.923 4.340 -0.000 0.000 0.279 101 Q C -1.265 174.608 176.000 -0.213 0.000 1.028 101 Q CA -0.699 55.005 55.803 -0.165 0.000 0.836 101 Q CB 2.143 30.868 28.738 -0.021 0.000 1.414 101 Q HN 1.101 nan 8.270 nan 0.000 0.397 102 A N 1.877 124.553 122.820 -0.239 0.000 2.301 102 A HA 0.510 4.830 4.320 -0.000 0.000 0.312 102 A C 0.636 178.117 177.584 -0.171 0.000 1.182 102 A CA -0.260 51.658 52.037 -0.199 0.000 0.826 102 A CB 0.791 19.684 19.000 -0.179 0.000 1.134 102 A HN 0.734 nan 8.150 nan 0.000 0.501 103 V N 1.247 121.080 119.914 -0.136 0.000 2.992 103 V HA 0.256 4.376 4.120 -0.000 0.000 0.250 103 V C 0.651 176.686 176.094 -0.098 0.000 1.090 103 V CA 1.076 63.308 62.300 -0.113 0.000 1.101 103 V CB -1.255 30.513 31.823 -0.092 0.000 0.743 103 V HN 1.149 nan 8.190 nan 0.000 0.468 104 V N -4.866 114.992 119.914 -0.093 0.000 2.962 104 V HA 0.701 4.821 4.120 -0.000 0.000 0.313 104 V C -3.088 172.962 176.094 -0.075 0.000 1.099 104 V CA -2.914 59.342 62.300 -0.075 0.000 0.971 104 V CB 1.227 33.015 31.823 -0.058 0.000 1.028 104 V HN 0.065 nan 8.190 nan 0.000 0.430 105 P HA 0.145 nan 4.420 nan 0.000 0.250 105 P C -0.276 176.991 177.300 -0.055 0.000 1.161 105 P CA 1.028 64.092 63.100 -0.059 0.000 0.863 105 P CB -0.063 31.609 31.700 -0.047 0.000 0.827 106 S N 2.453 118.116 115.700 -0.063 0.000 2.648 106 S HA 0.513 4.983 4.470 -0.000 0.000 0.305 106 S C -0.539 174.030 174.600 -0.052 0.000 1.094 106 S CA -0.718 57.450 58.200 -0.054 0.000 0.983 106 S CB 1.788 64.952 63.200 -0.059 0.000 1.101 106 S HN 0.381 nan 8.310 nan 0.000 0.514 107 Q N 1.391 121.162 119.800 -0.047 0.000 2.310 107 Q HA 0.620 4.960 4.340 -0.000 0.000 0.270 107 Q C -2.118 173.853 176.000 -0.049 0.000 1.025 107 Q CA -0.657 55.100 55.803 -0.075 0.000 0.772 107 Q CB 0.697 29.371 28.738 -0.107 0.000 1.253 107 Q HN 0.451 nan 8.270 nan 0.000 0.450 108 L N 3.130 124.325 121.223 -0.047 0.000 2.354 108 L HA 0.570 4.910 4.340 -0.000 0.000 0.264 108 L C -1.001 175.857 176.870 -0.020 0.000 1.008 108 L CA -0.291 54.599 54.840 0.082 0.000 0.819 108 L CB 1.496 43.687 42.059 0.220 0.000 1.339 108 L HN 0.591 nan 8.230 nan 0.000 0.420 109 F N 1.075 121.129 119.950 0.174 0.000 2.410 109 F HA 0.482 5.009 4.527 -0.000 0.000 0.349 109 F C 0.746 176.500 175.800 -0.076 0.000 1.117 109 F CA -0.344 57.661 58.000 0.009 0.000 1.104 109 F CB 1.238 40.264 39.000 0.044 0.000 1.122 109 F HN 0.355 nan 8.300 nan 0.000 0.483 110 R N 5.087 125.527 120.500 -0.099 0.000 2.755 110 R HA 0.303 4.643 4.340 -0.000 0.000 0.268 110 R C -1.306 174.718 176.300 -0.461 0.000 1.295 110 R CA -0.428 55.456 56.100 -0.361 0.000 1.379 110 R CB -0.193 29.955 30.300 -0.255 0.000 1.170 110 R HN 0.437 nan 8.270 nan 0.000 0.584 111 F N 1.220 120.826 119.950 -0.574 0.000 2.456 111 F HA 0.093 4.620 4.527 0.000 0.000 0.358 111 F C 1.239 176.743 175.800 -0.493 0.000 1.095 111 F CA 0.452 58.109 58.000 -0.570 0.000 1.216 111 F CB 1.370 39.841 39.000 -0.883 0.000 1.125 111 F HN 0.289 nan 8.300 nan 0.000 0.549 112 S N 2.490 118.173 115.700 -0.029 0.000 2.576 112 S HA 0.100 4.570 4.470 -0.000 0.000 0.276 112 S C 1.185 175.895 174.600 0.184 0.000 1.339 112 S CA -0.747 57.476 58.200 0.039 0.000 1.039 112 S CB 0.458 63.685 63.200 0.045 0.000 0.902 112 S HN 0.623 nan 8.310 nan 0.000 0.516 113 N N 3.523 122.316 118.700 0.155 0.000 2.250 113 N HA 0.016 4.756 4.740 -0.000 0.000 0.181 113 N C 1.377 176.951 175.510 0.107 0.000 1.017 113 N CA 1.042 54.176 53.050 0.139 0.000 0.866 113 N CB -0.155 38.336 38.487 0.007 0.000 0.985 113 N HN 0.614 nan 8.380 nan 0.000 0.429 114 K N 0.622 121.079 120.400 0.096 0.000 2.147 114 K HA 0.067 4.387 4.320 -0.000 0.000 0.205 114 K C 1.778 178.431 176.600 0.088 0.000 1.049 114 K CA 1.088 57.420 56.287 0.074 0.000 0.936 114 K CB -0.021 32.520 32.500 0.068 0.000 0.722 114 K HN 0.123 nan 8.250 nan 0.000 0.446 115 A N -0.177 122.722 122.820 0.132 0.000 2.067 115 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 115 A C 1.728 179.417 177.584 0.176 0.000 1.156 115 A CA 0.804 52.926 52.037 0.142 0.000 0.683 115 A CB -0.265 18.834 19.000 0.164 0.000 0.808 115 A HN 0.354 nan 8.150 nan 0.000 0.455 116 Y N -0.581 119.770 120.300 0.085 0.000 2.509 116 Y HA 0.264 4.814 4.550 -0.000 0.000 0.270 116 Y C 1.754 177.644 175.900 -0.016 0.000 1.103 116 Y CA 0.559 58.691 58.100 0.053 0.000 1.278 116 Y CB 0.187 38.695 38.460 0.080 0.000 1.087 116 Y HN 0.177 nan 8.280 nan 0.000 0.542 117 L N -0.863 120.405 121.223 0.076 0.000 2.068 117 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 117 L C 2.324 179.187 176.870 -0.011 0.000 1.076 117 L CA 0.577 55.421 54.840 0.007 0.000 0.753 117 L CB -0.343 41.704 42.059 -0.020 0.000 0.910 117 L HN -0.048 nan 8.230 nan 0.000 0.439 118 R N 0.490 120.989 120.500 -0.002 0.000 2.105 118 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 118 R C 2.106 178.386 176.300 -0.032 0.000 1.135 118 R CA 1.236 57.331 56.100 -0.008 0.000 0.967 118 R CB -0.702 29.602 30.300 0.006 0.000 0.861 118 R HN 0.513 nan 8.270 nan 0.000 0.442 119 Q N -0.393 119.367 119.800 -0.068 0.000 2.369 119 Q HA 0.058 4.398 4.340 -0.000 0.000 0.206 119 Q C 1.921 177.849 176.000 -0.120 0.000 0.963 119 Q CA 0.609 56.349 55.803 -0.105 0.000 0.894 119 Q CB 0.164 28.803 28.738 -0.166 0.000 0.965 119 Q HN 0.291 nan 8.270 nan 0.000 0.475 120 L N -0.359 120.798 121.223 -0.110 0.000 2.253 120 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 120 L C 2.188 179.046 176.870 -0.020 0.000 1.078 120 L CA 0.432 55.233 54.840 -0.065 0.000 0.805 120 L CB -0.163 41.893 42.059 -0.005 0.000 0.963 120 L HN 0.227 nan 8.230 nan 0.000 0.459 121 Q N 0.547 120.341 119.800 -0.010 0.000 1.954 121 Q HA -0.234 4.106 4.340 -0.000 0.000 0.215 121 Q C 0.282 176.278 176.000 -0.008 0.000 1.026 121 Q CA 1.994 57.797 55.803 -0.001 0.000 0.881 121 Q CB -0.351 28.386 28.738 -0.001 0.000 0.977 121 Q HN 0.542 nan 8.270 nan 0.000 0.416 122 D N -0.287 120.105 120.400 -0.014 0.000 2.383 122 D HA 0.044 4.684 4.640 -0.000 0.000 0.248 122 D C -0.453 175.833 176.300 -0.022 0.000 1.170 122 D CA -0.357 53.634 54.000 -0.015 0.000 0.977 122 D CB 0.403 41.195 40.800 -0.013 0.000 1.120 122 D HN 0.158 nan 8.370 nan 0.000 0.481 123 N N -0.420 118.268 118.700 -0.020 0.000 2.681 123 N HA -0.142 4.598 4.740 -0.000 0.000 0.265 123 N C 0.810 176.305 175.510 -0.025 0.000 1.157 123 N CA 0.910 53.946 53.050 -0.023 0.000 0.674 123 N CB -2.039 36.430 38.487 -0.031 0.000 0.887 123 N HN 0.714 nan 8.380 nan 0.000 0.557 124 T N -2.585 111.957 114.554 -0.019 0.000 2.881 124 T HA -0.054 4.295 4.350 -0.000 0.000 0.270 124 T C -0.517 174.170 174.700 -0.022 0.000 1.068 124 T CA 1.211 63.299 62.100 -0.019 0.000 1.131 124 T CB -0.397 68.462 68.868 -0.015 0.000 0.871 124 T HN 0.241 nan 8.240 nan 0.000 0.479 125 P HA -0.004 nan 4.420 nan 0.000 0.218 125 P C 1.676 178.961 177.300 -0.025 0.000 1.149 125 P CA 0.601 63.688 63.100 -0.020 0.000 0.817 125 P CB -0.142 31.547 31.700 -0.018 0.000 0.785 126 L N -0.188 121.016 121.223 -0.031 0.000 2.131 126 L HA 0.138 4.477 4.340 -0.000 0.000 0.206 126 L C 2.436 179.280 176.870 -0.043 0.000 1.087 126 L CA 1.589 56.404 54.840 -0.041 0.000 0.767 126 L CB -1.416 40.608 42.059 -0.058 0.000 0.917 126 L HN -0.124 nan 8.230 nan 0.000 0.441 127 A N -0.671 122.126 122.820 -0.039 0.000 1.969 127 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 127 A C 2.191 179.753 177.584 -0.037 0.000 1.169 127 A CA 1.630 53.646 52.037 -0.035 0.000 0.635 127 A CB -0.670 18.314 19.000 -0.026 0.000 0.810 127 A HN 0.477 nan 8.150 nan 0.000 0.445 128 L N -1.033 120.172 121.223 -0.031 0.000 2.095 128 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 128 L C 3.006 179.861 176.870 -0.025 0.000 1.080 128 L CA 0.908 55.731 54.840 -0.029 0.000 0.759 128 L CB -0.477 41.568 42.059 -0.023 0.000 0.914 128 L HN 0.399 nan 8.230 nan 0.000 0.439 129 A N -0.161 122.646 122.820 -0.022 0.000 2.015 129 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 129 A C 2.260 179.837 177.584 -0.012 0.000 1.163 129 A CA 1.151 53.178 52.037 -0.016 0.000 0.646 129 A CB -0.539 18.453 19.000 -0.014 0.000 0.806 129 A HN 0.409 nan 8.150 nan 0.000 0.448 130 L N -0.715 120.497 121.223 -0.018 0.000 2.313 130 L HA 0.012 4.352 4.340 -0.000 0.000 0.214 130 L C 2.035 178.893 176.870 -0.020 0.000 1.119 130 L CA 0.661 55.495 54.840 -0.011 0.000 0.809 130 L CB -0.123 41.928 42.059 -0.012 0.000 0.933 130 L HN 0.393 nan 8.230 nan 0.000 0.449 131 L N -0.666 120.537 121.223 -0.034 0.000 2.156 131 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 131 L C 2.713 179.573 176.870 -0.017 0.000 1.095 131 L CA 0.853 55.669 54.840 -0.040 0.000 0.770 131 L CB -0.645 41.386 42.059 -0.046 0.000 0.914 131 L HN 0.271 nan 8.230 nan 0.000 0.439 132 A N -0.323 122.490 122.820 -0.011 0.000 1.930 132 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 132 A C 2.291 179.879 177.584 0.008 0.000 1.176 132 A CA 0.995 53.030 52.037 -0.004 0.000 0.632 132 A CB -0.147 18.846 19.000 -0.011 0.000 0.819 132 A HN 0.113 nan 8.150 nan 0.000 0.445 133 K N 0.110 120.519 120.400 0.014 0.000 2.057 133 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 133 K C 1.820 178.437 176.600 0.028 0.000 1.049 133 K CA 1.048 57.354 56.287 0.033 0.000 0.931 133 K CB -0.654 31.878 32.500 0.052 0.000 0.714 133 K HN 0.545 nan 8.250 nan 0.000 0.440 134 L N 1.254 122.486 121.223 0.016 0.000 2.141 134 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 134 L C 2.541 179.385 176.870 -0.044 0.000 1.094 134 L CA 1.304 56.122 54.840 -0.037 0.000 0.763 134 L CB -0.512 41.528 42.059 -0.033 0.000 0.908 134 L HN 0.203 nan 8.230 nan 0.000 0.437 135 S N -1.019 114.694 115.700 0.022 0.000 2.348 135 S HA -0.165 4.305 4.470 -0.000 0.000 0.219 135 S C 2.133 176.886 174.600 0.256 0.000 1.033 135 S CA 1.124 59.403 58.200 0.131 0.000 0.974 135 S CB -1.047 62.250 63.200 0.162 0.000 0.868 135 S HN 0.500 nan 8.310 nan 0.000 0.459 136 T N 1.078 115.702 114.554 0.117 0.000 2.699 136 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 136 T C 1.966 176.712 174.700 0.076 0.000 1.036 136 T CA 1.343 63.481 62.100 0.063 0.000 1.147 136 T CB -0.564 68.306 68.868 0.003 0.000 0.862 136 T HN 0.381 nan 8.240 nan 0.000 0.446 137 R N 0.556 121.072 120.500 0.027 0.000 2.073 137 R HA 0.227 4.567 4.340 -0.000 0.000 0.229 137 R C 2.641 178.925 176.300 -0.026 0.000 1.120 137 R CA 1.094 57.186 56.100 -0.014 0.000 0.967 137 R CB -0.494 29.762 30.300 -0.073 0.000 0.862 137 R HN 0.403 nan 8.270 nan 0.000 0.436 138 L N -0.134 121.056 121.223 -0.055 0.000 2.376 138 L HA -0.128 4.212 4.340 -0.000 0.000 0.219 138 L C 2.228 179.039 176.870 -0.098 0.000 1.133 138 L CA 0.769 55.550 54.840 -0.098 0.000 0.816 138 L CB -0.431 41.542 42.059 -0.144 0.000 0.933 138 L HN 0.309 nan 8.230 nan 0.000 0.449 139 H N -0.086 118.956 119.070 -0.046 0.000 2.395 139 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 139 H C 2.034 177.347 175.328 -0.024 0.000 1.070 139 H CA 1.271 57.301 56.048 -0.031 0.000 1.356 139 H CB 0.277 30.023 29.762 -0.027 0.000 1.401 139 H HN 0.494 nan 8.280 nan 0.000 0.524 140 Q N 0.061 119.916 119.800 0.091 0.000 2.172 140 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 140 Q C 2.345 178.356 176.000 0.017 0.000 0.964 140 Q CA 0.475 56.304 55.803 0.045 0.000 0.855 140 Q CB 0.288 29.045 28.738 0.032 0.000 0.918 140 Q HN 0.212 nan 8.270 nan 0.000 0.444 141 R N 0.624 121.121 120.500 -0.004 0.000 2.066 141 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 141 R C 2.159 178.446 176.300 -0.021 0.000 1.131 141 R CA 1.050 57.140 56.100 -0.018 0.000 0.955 141 R CB -0.587 29.689 30.300 -0.040 0.000 0.851 141 R HN 0.341 nan 8.270 nan 0.000 0.432 142 I N 1.146 121.692 120.570 -0.038 0.000 2.361 142 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 142 I C 2.001 178.112 176.117 -0.010 0.000 1.133 142 I CA 1.396 62.672 61.300 -0.040 0.000 1.413 142 I CB -0.366 37.587 38.000 -0.079 0.000 1.073 142 I HN 0.075 nan 8.210 nan 0.000 0.424 143 D N 0.939 121.344 120.400 0.007 0.000 2.224 143 D HA -0.160 4.480 4.640 -0.000 0.000 0.205 143 D C 2.018 178.324 176.300 0.010 0.000 0.965 143 D CA 1.192 55.201 54.000 0.016 0.000 0.852 143 D CB 0.126 40.943 40.800 0.027 0.000 0.947 143 D HN 0.353 nan 8.370 nan 0.000 0.494 144 E N -0.429 119.776 120.200 0.008 0.000 2.170 144 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 144 E C 2.297 178.902 176.600 0.008 0.000 0.981 144 E CA 0.193 56.599 56.400 0.010 0.000 0.830 144 E CB 0.211 29.918 29.700 0.011 0.000 0.775 144 E HN 0.394 nan 8.360 nan 0.000 0.470 145 I N 1.571 122.142 120.570 0.002 0.000 2.208 145 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 145 I C 2.307 178.427 176.117 0.004 0.000 1.097 145 I CA 1.044 62.345 61.300 0.001 0.000 1.363 145 I CB -0.227 37.769 38.000 -0.007 0.000 1.051 145 I HN 0.057 nan 8.210 nan 0.000 0.413 146 E N 0.108 120.310 120.200 0.004 0.000 2.028 146 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 146 E C 2.231 178.833 176.600 0.004 0.000 0.984 146 E CA 1.640 58.043 56.400 0.006 0.000 0.800 146 E CB -0.649 29.055 29.700 0.007 0.000 0.758 146 E HN 0.326 nan 8.360 nan 0.000 0.448 147 T N 0.768 115.324 114.554 0.003 0.000 2.881 147 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 147 T C 1.892 176.598 174.700 0.009 0.000 1.068 147 T CA 0.730 62.830 62.100 -0.000 0.000 1.131 147 T CB -0.040 68.830 68.868 0.004 0.000 0.871 147 T HN 0.013 nan 8.240 nan 0.000 0.479 148 L N 0.636 121.869 121.223 0.016 0.000 2.298 148 L HA 0.107 4.447 4.340 -0.000 0.000 0.209 148 L C 2.945 179.830 176.870 0.025 0.000 1.084 148 L CA 1.051 55.908 54.840 0.029 0.000 0.816 148 L CB -0.338 41.739 42.059 0.029 0.000 0.967 148 L HN 0.325 nan 8.230 nan 0.000 0.460 149 S N 1.028 116.737 115.700 0.015 0.000 2.406 149 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 149 S C 1.936 176.544 174.600 0.013 0.000 1.020 149 S CA 0.968 59.176 58.200 0.013 0.000 0.965 149 S CB -0.638 62.566 63.200 0.008 0.000 0.798 149 S HN 0.380 nan 8.310 nan 0.000 0.488 150 L N 0.090 121.317 121.223 0.006 0.000 2.109 150 L HA 0.273 4.613 4.340 -0.000 0.000 0.207 150 L C 2.262 179.096 176.870 -0.060 0.000 1.086 150 L CA 1.354 56.195 54.840 0.002 0.000 0.760 150 L CB -0.878 41.178 42.059 -0.004 0.000 0.910 150 L HN 0.035 nan 8.230 nan 0.000 0.437 151 K N 0.407 120.755 120.400 -0.088 0.000 2.001 151 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 151 K C 1.967 178.457 176.600 -0.184 0.000 1.048 151 K CA 1.513 57.653 56.287 -0.245 0.000 0.932 151 K CB -0.320 32.183 32.500 0.004 0.000 0.715 151 K HN 0.320 nan 8.250 nan 0.000 0.437 152 N N 0.743 119.461 118.700 0.030 0.000 2.348 152 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 152 N C 1.389 176.948 175.510 0.083 0.000 1.019 152 N CA 1.144 54.249 53.050 0.092 0.000 0.880 152 N CB -0.141 38.388 38.487 0.070 0.000 0.965 152 N HN 0.223 nan 8.380 nan 0.000 0.437 153 A N 0.239 123.098 122.820 0.065 0.000 1.878 153 A HA -0.048 4.272 4.320 -0.000 0.000 0.213 153 A C 2.377 180.107 177.584 0.242 0.000 1.192 153 A CA 1.698 53.864 52.037 0.214 0.000 0.619 153 A CB -0.949 18.185 19.000 0.222 0.000 0.837 153 A HN 0.435 nan 8.150 nan 0.000 0.446 154 T N -2.566 111.994 114.554 0.010 0.000 2.701 154 T HA -0.190 4.160 4.350 -0.000 0.000 0.263 154 T C 1.793 176.497 174.700 0.006 0.000 1.040 154 T CA 1.503 63.561 62.100 -0.070 0.000 1.147 154 T CB -0.814 67.944 68.868 -0.184 0.000 0.865 154 T HN 0.493 nan 8.240 nan 0.000 0.426 155 H N 1.678 120.811 119.070 0.105 0.000 2.426 155 H HA 0.043 4.599 4.556 -0.000 0.000 0.298 155 H C 2.571 178.005 175.328 0.177 0.000 1.107 155 H CA 1.503 57.628 56.048 0.128 0.000 1.298 155 H CB -0.280 29.551 29.762 0.114 0.000 1.377 155 H HN 0.452 nan 8.280 nan 0.000 0.519 156 R N -0.154 120.501 120.500 0.259 0.000 2.062 156 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 156 R C 2.446 178.889 176.300 0.238 0.000 1.128 156 R CA 1.059 57.295 56.100 0.227 0.000 0.960 156 R CB -0.114 30.298 30.300 0.186 0.000 0.855 156 R HN 0.083 nan 8.270 nan 0.000 0.432 157 V N 0.741 120.770 119.914 0.192 0.000 2.626 157 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 157 V C 2.249 178.463 176.094 0.200 0.000 1.067 157 V CA 1.300 63.693 62.300 0.155 0.000 1.081 157 V CB -0.256 31.540 31.823 -0.046 0.000 0.686 157 V HN 0.124 nan 8.190 nan 0.000 0.468 158 V N 0.307 120.347 119.914 0.209 0.000 2.515 158 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 158 V C 2.515 178.901 176.094 0.487 0.000 1.058 158 V CA 2.215 64.644 62.300 0.215 0.000 1.064 158 V CB -0.721 31.163 31.823 0.102 0.000 0.675 158 V HN 0.508 nan 8.190 nan 0.000 0.461 159 R N -1.221 119.611 120.500 0.553 0.000 2.210 159 R HA -0.045 4.295 4.340 -0.000 0.000 0.203 159 R C 2.058 178.520 176.300 0.269 0.000 1.010 159 R CA 0.984 57.330 56.100 0.409 0.000 1.008 159 R CB -0.355 30.014 30.300 0.114 0.000 0.923 159 R HN 0.574 nan 8.270 nan 0.000 0.469 160 Y N -0.465 119.927 120.300 0.154 0.000 2.343 160 Y HA 0.217 4.766 4.550 -0.000 0.000 0.294 160 Y C 1.095 177.050 175.900 0.092 0.000 1.122 160 Y CA 1.066 59.226 58.100 0.099 0.000 1.173 160 Y CB 0.414 38.928 38.460 0.090 0.000 1.077 160 Y HN -0.017 nan 8.280 nan 0.000 0.542 161 L N 0.203 121.513 121.223 0.145 0.000 2.628 161 L HA 0.138 4.478 4.340 -0.000 0.000 0.229 161 L C 0.805 177.694 176.870 0.031 0.000 1.137 161 L CA 0.166 55.026 54.840 0.035 0.000 0.909 161 L CB 0.217 42.338 42.059 0.103 0.000 1.137 161 L HN 0.197 nan 8.230 nan 0.000 0.470 162 L N 0.441 121.733 121.223 0.115 0.000 2.741 162 L HA 0.123 4.463 4.340 -0.000 0.000 0.237 162 L C 0.965 177.926 176.870 0.152 0.000 1.178 162 L CA 0.039 54.981 54.840 0.170 0.000 0.973 162 L CB 0.321 42.575 42.059 0.326 0.000 1.255 162 L HN 0.150 nan 8.230 nan 0.000 0.498 163 T N -2.305 112.264 114.554 0.024 0.000 2.738 163 T HA 0.321 4.671 4.350 -0.000 0.000 0.293 163 T C 0.757 175.398 174.700 -0.099 0.000 0.913 163 T CA -0.247 61.828 62.100 -0.042 0.000 1.103 163 T CB 1.025 69.834 68.868 -0.097 0.000 0.880 163 T HN 0.176 nan 8.240 nan 0.000 0.526 164 L N 1.988 123.104 121.223 -0.179 0.000 2.658 164 L HA 0.657 4.997 4.340 -0.000 0.000 0.201 164 L C 1.479 178.239 176.870 -0.183 0.000 1.050 164 L CA 0.285 55.011 54.840 -0.190 0.000 0.893 164 L CB -0.343 41.575 42.059 -0.236 0.000 1.503 164 L HN 0.823 nan 8.230 nan 0.000 0.485 165 A N -0.728 121.958 122.820 -0.223 0.000 3.093 165 A HA 0.616 4.936 4.320 -0.000 0.000 0.106 165 A C 0.058 177.558 177.584 -0.140 0.000 1.409 165 A CA 0.540 52.491 52.037 -0.144 0.000 1.964 165 A CB -0.888 18.052 19.000 -0.101 0.000 1.921 165 A HN -0.006 nan 8.150 nan 0.000 0.833 166 A N -0.668 122.095 122.820 -0.096 0.000 2.508 166 A HA 0.556 4.876 4.320 -0.000 0.000 0.257 166 A C 0.192 177.859 177.584 0.139 0.000 1.226 166 A CA 0.897 52.953 52.037 0.032 0.000 0.947 166 A CB -0.449 18.574 19.000 0.039 0.000 1.079 166 A HN 1.556 nan 8.150 nan 0.000 0.531 167 H N -1.075 118.009 119.070 0.024 0.000 3.542 167 H HA -0.011 4.545 4.556 -0.000 0.000 0.325 167 H C 0.038 175.375 175.328 0.015 0.000 0.928 167 H CA 0.535 56.599 56.048 0.026 0.000 0.989 167 H CB -1.252 28.539 29.762 0.049 0.000 1.497 167 H HN 0.862 nan 8.280 nan 0.000 0.349 168 A N 4.010 126.875 122.820 0.074 0.000 2.356 168 A HA 0.739 5.059 4.320 -0.000 0.000 0.323 168 A C -1.402 176.204 177.584 0.038 0.000 1.119 168 A CA -1.308 50.758 52.037 0.048 0.000 0.790 168 A CB 1.088 20.100 19.000 0.020 0.000 1.273 168 A HN 0.368 nan 8.150 nan 0.000 0.452 169 P HA 0.030 nan 4.420 nan 0.000 0.202 169 P C 1.216 178.522 177.300 0.011 0.000 1.171 169 P CA 1.526 64.637 63.100 0.019 0.000 0.925 169 P CB -0.124 31.584 31.700 0.014 0.000 0.760 170 G N -2.050 106.754 108.800 0.007 0.000 2.666 170 G HA2 0.239 4.199 3.960 -0.000 0.000 0.207 170 G HA3 0.239 4.199 3.960 -0.000 0.000 0.207 170 G C -0.012 174.888 174.900 -0.001 0.000 1.481 170 G CA 0.092 45.193 45.100 0.002 0.000 1.071 170 G HN 0.346 nan 8.290 nan 0.000 0.572 171 E N -1.449 118.750 120.200 -0.002 0.000 3.229 171 E HA -0.270 4.080 4.350 -0.000 0.000 0.354 171 E C -0.238 176.358 176.600 -0.008 0.000 1.487 171 E CA 1.709 58.105 56.400 -0.005 0.000 1.617 171 E CB -0.868 28.829 29.700 -0.005 0.000 1.768 171 E HN 0.772 nan 8.360 nan 0.000 0.497 172 N N 0.412 119.105 118.700 -0.012 0.000 2.308 172 N HA 0.435 5.174 4.740 -0.000 0.000 0.283 172 N C -1.343 174.153 175.510 -0.023 0.000 1.105 172 N CA -0.541 52.499 53.050 -0.016 0.000 0.840 172 N CB 1.220 39.698 38.487 -0.014 0.000 1.633 172 N HN 0.428 nan 8.380 nan 0.000 0.476 173 C N 0.813 120.096 119.300 -0.028 0.000 2.351 173 C HA 0.774 5.234 4.460 -0.000 0.000 0.359 173 C C 0.938 175.903 174.990 -0.041 0.000 1.193 173 C CA -0.300 58.694 59.018 -0.041 0.000 2.270 173 C CB 0.672 28.384 27.740 -0.047 0.000 2.369 173 C HN 0.853 nan 8.230 nan 0.000 0.553 174 R N -0.112 120.358 120.500 -0.050 0.000 3.768 174 R HA 0.826 5.166 4.340 -0.000 0.000 0.220 174 R C -1.346 174.922 176.300 -0.053 0.000 1.021 174 R CA -0.554 55.520 56.100 -0.044 0.000 0.793 174 R CB 0.226 30.505 30.300 -0.036 0.000 1.507 174 R HN 0.468 nan 8.270 nan 0.000 0.397 175 V N 0.488 120.374 119.914 -0.047 0.000 3.349 175 V HA -0.150 3.970 4.120 -0.000 0.000 0.482 175 V C -0.670 175.397 176.094 -0.045 0.000 0.682 175 V CA 0.200 62.469 62.300 -0.051 0.000 2.026 175 V CB -0.202 31.579 31.823 -0.069 0.000 2.475 175 V HN 0.888 nan 8.190 nan 0.000 0.501 176 E N 1.699 121.873 120.200 -0.045 0.000 2.641 176 E HA 0.039 4.389 4.350 -0.000 0.000 0.272 176 E C -0.320 176.259 176.600 -0.036 0.000 0.990 176 E CA 0.751 57.129 56.400 -0.037 0.000 0.971 176 E CB 0.287 29.962 29.700 -0.042 0.000 0.967 176 E HN 0.495 nan 8.360 nan 0.000 0.464 177 I N 6.336 126.894 120.570 -0.020 0.000 2.304 177 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 177 I C -1.864 174.253 176.117 0.000 0.000 1.018 177 I CA -2.149 59.145 61.300 -0.011 0.000 1.260 177 I CB 1.113 39.112 38.000 -0.001 0.000 1.390 177 I HN 0.489 nan 8.210 nan 0.000 0.475 178 P HA 0.194 nan 4.420 nan 0.000 0.274 178 P C -0.788 176.547 177.300 0.059 0.000 1.231 178 P CA -0.315 62.802 63.100 0.029 0.000 0.790 178 P CB 0.814 32.533 31.700 0.032 0.000 0.951 179 V N 2.015 121.974 119.914 0.075 0.000 2.417 179 V HA 0.329 4.449 4.120 -0.000 0.000 0.291 179 V C 1.426 177.575 176.094 0.092 0.000 1.024 179 V CA -0.119 62.225 62.300 0.074 0.000 0.861 179 V CB 0.682 32.541 31.823 0.060 0.000 0.985 179 V HN 0.737 nan 8.190 nan 0.000 0.436 180 A N 5.052 127.924 122.820 0.087 0.000 1.909 180 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 180 A C 2.086 179.714 177.584 0.074 0.000 1.223 180 A CA 2.509 54.594 52.037 0.081 0.000 0.658 180 A CB -0.509 18.520 19.000 0.048 0.000 0.831 180 A HN 0.870 nan 8.150 nan 0.000 0.462 181 K N -0.924 119.512 120.400 0.060 0.000 2.057 181 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 181 K C 2.359 178.999 176.600 0.067 0.000 1.049 181 K CA 1.677 57.996 56.287 0.053 0.000 0.931 181 K CB -0.253 32.271 32.500 0.040 0.000 0.714 181 K HN 0.674 nan 8.250 nan 0.000 0.440 182 Q N 0.663 120.512 119.800 0.082 0.000 2.124 182 Q HA -0.108 4.231 4.340 -0.000 0.000 0.202 182 Q C 2.136 178.215 176.000 0.132 0.000 0.977 182 Q CA 1.168 57.032 55.803 0.102 0.000 0.850 182 Q CB -0.154 28.655 28.738 0.118 0.000 0.901 182 Q HN 0.343 nan 8.270 nan 0.000 0.429 183 L N -0.783 120.533 121.223 0.156 0.000 2.156 183 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 183 L C 2.261 179.206 176.870 0.125 0.000 1.095 183 L CA 0.420 55.372 54.840 0.186 0.000 0.770 183 L CB -0.531 41.649 42.059 0.202 0.000 0.914 183 L HN 0.011 nan 8.230 nan 0.000 0.439 184 V N 0.692 120.668 119.914 0.104 0.000 2.427 184 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 184 V C 2.825 178.971 176.094 0.087 0.000 1.051 184 V CA 1.820 64.180 62.300 0.101 0.000 1.048 184 V CB -0.515 31.354 31.823 0.078 0.000 0.666 184 V HN 0.465 nan 8.190 nan 0.000 0.456 185 A N 0.260 123.114 122.820 0.056 0.000 1.929 185 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 185 A C 2.240 179.822 177.584 -0.003 0.000 1.176 185 A CA 1.493 53.546 52.037 0.026 0.000 0.628 185 A CB -0.880 18.132 19.000 0.021 0.000 0.816 185 A HN 0.542 nan 8.150 nan 0.000 0.444 186 G N -2.188 106.597 108.800 -0.026 0.000 2.848 186 G HA2 0.007 3.967 3.960 -0.000 0.000 0.208 186 G HA3 0.007 3.967 3.960 -0.000 0.000 0.208 186 G C 0.730 175.585 174.900 -0.075 0.000 1.152 186 G CA 0.951 45.966 45.100 -0.141 0.000 0.789 186 G HN 0.699 nan 8.290 nan 0.000 0.531 187 H N -0.542 118.477 119.070 -0.084 0.000 2.505 187 H HA 0.463 5.019 4.556 -0.000 0.000 0.260 187 H C 1.503 176.816 175.328 -0.025 0.000 1.168 187 H CA -0.667 55.352 56.048 -0.047 0.000 0.945 187 H CB -0.548 29.209 29.762 -0.008 0.000 1.800 187 H HN 0.080 nan 8.280 nan 0.000 0.586 188 L N -1.226 119.897 121.223 -0.167 0.000 3.449 188 L HA -0.445 3.895 4.340 -0.000 0.000 0.077 188 L C 1.174 177.974 176.870 -0.117 0.000 4.433 188 L CA 1.786 56.523 54.840 -0.172 0.000 0.491 188 L CB -1.935 39.972 42.059 -0.254 0.000 3.547 188 L HN 0.531 nan 8.230 nan 0.000 0.760 189 S N -0.123 115.487 115.700 -0.150 0.000 2.617 189 S HA 0.465 4.935 4.470 -0.000 0.000 0.255 189 S C 0.846 175.467 174.600 0.035 0.000 1.318 189 S CA -0.033 58.149 58.200 -0.031 0.000 0.978 189 S CB 1.208 64.413 63.200 0.009 0.000 0.961 189 S HN 0.333 nan 8.310 nan 0.000 0.582 190 I N -0.180 120.416 120.570 0.044 0.000 3.578 190 I HA 0.117 4.287 4.170 -0.000 0.000 0.238 190 I C 2.198 178.353 176.117 0.064 0.000 1.080 190 I CA 0.064 61.392 61.300 0.047 0.000 1.538 190 I CB -0.181 37.832 38.000 0.022 0.000 1.477 190 I HN 0.592 nan 8.210 nan 0.000 0.464 191 Q N -0.437 119.393 119.800 0.050 0.000 2.157 191 Q HA 0.144 4.484 4.340 -0.000 0.000 0.235 191 Q C -1.409 174.628 176.000 0.060 0.000 0.803 191 Q CA -0.242 55.589 55.803 0.046 0.000 0.967 191 Q CB 0.959 29.694 28.738 -0.005 0.000 1.150 191 Q HN 0.381 nan 8.270 nan 0.000 0.482 192 P HA 0.082 nan 4.420 nan 0.000 0.238 192 P C 0.498 177.858 177.300 0.100 0.000 1.183 192 P CA 0.723 63.862 63.100 0.064 0.000 0.813 192 P CB 0.578 32.303 31.700 0.042 0.000 0.944 193 E N -0.409 119.864 120.200 0.122 0.000 2.332 193 E HA -0.018 4.332 4.350 -0.000 0.000 0.202 193 E C 1.924 178.632 176.600 0.181 0.000 0.877 193 E CA 0.951 57.443 56.400 0.153 0.000 0.979 193 E CB -0.157 29.636 29.700 0.155 0.000 0.969 193 E HN 0.221 nan 8.360 nan 0.000 0.495 194 T N 0.329 115.014 114.554 0.218 0.000 2.635 194 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 194 T C 1.793 176.521 174.700 0.046 0.000 1.040 194 T CA 1.136 63.325 62.100 0.147 0.000 1.156 194 T CB -0.617 68.362 68.868 0.184 0.000 0.863 194 T HN 0.114 nan 8.240 nan 0.000 0.430 195 F N 2.919 122.844 119.950 -0.042 0.000 2.186 195 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 195 F C 2.686 178.414 175.800 -0.120 0.000 1.090 195 F CA 1.410 59.358 58.000 -0.085 0.000 1.307 195 F CB -0.339 38.613 39.000 -0.079 0.000 1.019 195 F HN 0.362 nan 8.300 nan 0.000 0.489 196 S N 0.255 115.940 115.700 -0.026 0.000 2.371 196 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 196 S C 2.103 176.481 174.600 -0.370 0.000 1.029 196 S CA 0.437 58.508 58.200 -0.215 0.000 0.978 196 S CB -0.517 62.685 63.200 0.004 0.000 0.833 196 S HN 0.277 nan 8.310 nan 0.000 0.466 197 R N 1.348 121.769 120.500 -0.131 0.000 2.120 197 R HA 0.170 4.510 4.340 -0.000 0.000 0.234 197 R C 2.156 178.368 176.300 -0.147 0.000 1.123 197 R CA 1.096 57.156 56.100 -0.067 0.000 0.975 197 R CB -0.966 29.276 30.300 -0.097 0.000 0.866 197 R HN 0.563 nan 8.270 nan 0.000 0.446 198 I N -0.087 120.342 120.570 -0.235 0.000 2.400 198 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 198 I C 2.238 178.207 176.117 -0.246 0.000 1.109 198 I CA 0.548 61.733 61.300 -0.192 0.000 1.425 198 I CB -0.258 37.668 38.000 -0.124 0.000 1.094 198 I HN -0.020 nan 8.210 nan 0.000 0.425 199 M N 0.402 119.732 119.600 -0.451 0.000 2.149 199 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 199 M C 2.385 178.529 176.300 -0.260 0.000 1.064 199 M CA 1.825 56.866 55.300 -0.432 0.000 1.102 199 M CB -1.344 30.907 32.600 -0.581 0.000 1.369 199 M HN 0.310 nan 8.290 nan 0.000 0.408 200 H N -0.280 118.725 119.070 -0.109 0.000 2.389 200 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 200 H C 2.193 177.481 175.328 -0.066 0.000 1.081 200 H CA 1.213 57.218 56.048 -0.072 0.000 1.345 200 H CB -0.306 29.419 29.762 -0.062 0.000 1.393 200 H HN 0.419 nan 8.280 nan 0.000 0.520 201 R N 0.233 120.747 120.500 0.023 0.000 2.090 201 R HA 0.013 4.353 4.340 -0.000 0.000 0.228 201 R C 2.551 178.831 176.300 -0.035 0.000 1.110 201 R CA 0.464 56.555 56.100 -0.015 0.000 0.973 201 R CB -0.162 30.114 30.300 -0.040 0.000 0.869 201 R HN 0.218 nan 8.270 nan 0.000 0.440 202 L N -0.110 121.081 121.223 -0.053 0.000 2.079 202 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 202 L C 2.496 179.348 176.870 -0.031 0.000 1.081 202 L CA 1.488 56.297 54.840 -0.052 0.000 0.752 202 L CB -0.767 41.253 42.059 -0.065 0.000 0.896 202 L HN 0.356 nan 8.230 nan 0.000 0.433 203 G N -0.910 107.880 108.800 -0.016 0.000 2.471 203 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 203 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 203 G C 0.738 175.637 174.900 -0.002 0.000 1.125 203 G CA 0.411 45.510 45.100 -0.001 0.000 0.775 203 G HN 0.305 nan 8.290 nan 0.000 0.548 204 D N 1.184 121.580 120.400 -0.007 0.000 2.395 204 D HA 0.186 4.826 4.640 -0.000 0.000 0.226 204 D C -0.036 176.249 176.300 -0.025 0.000 1.146 204 D CA -0.037 53.954 54.000 -0.014 0.000 0.830 204 D CB 0.132 40.924 40.800 -0.014 0.000 0.958 204 D HN 0.140 nan 8.370 nan 0.000 0.501 205 E N -0.142 120.044 120.200 -0.025 0.000 4.734 205 E HA -0.087 4.263 4.350 -0.000 0.000 0.167 205 E C 0.305 176.882 176.600 -0.040 0.000 1.498 205 E CA 0.650 57.033 56.400 -0.028 0.000 1.080 205 E CB -1.332 28.353 29.700 -0.025 0.000 1.040 205 E HN 0.411 nan 8.360 nan 0.000 0.357 206 G N 1.079 109.852 108.800 -0.045 0.000 3.247 206 G HA2 0.813 4.773 3.960 -0.000 0.000 0.199 206 G HA3 0.813 4.773 3.960 -0.000 0.000 0.199 206 G C 0.248 175.109 174.900 -0.065 0.000 1.172 206 G CA -0.583 44.481 45.100 -0.059 0.000 0.844 206 G HN 0.214 nan 8.290 nan 0.000 0.619 207 I N -0.022 120.491 120.570 -0.094 0.000 3.204 207 I HA 0.500 4.670 4.170 -0.000 0.000 0.313 207 I C -0.526 175.500 176.117 -0.152 0.000 1.082 207 I CA -0.815 60.416 61.300 -0.115 0.000 1.033 207 I CB 1.750 39.668 38.000 -0.136 0.000 1.304 207 I HN 0.123 nan 8.210 nan 0.000 0.536 208 I N 1.006 121.486 120.570 -0.150 0.000 2.545 208 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 208 I C -0.536 175.489 176.117 -0.153 0.000 1.040 208 I CA -0.772 60.456 61.300 -0.120 0.000 1.068 208 I CB 1.581 39.560 38.000 -0.035 0.000 1.251 208 I HN 0.428 nan 8.210 nan 0.000 0.424 209 H N 6.659 125.724 119.070 -0.008 0.000 2.848 209 H HA 0.483 5.039 4.556 -0.000 0.000 0.317 209 H C -0.710 174.625 175.328 0.011 0.000 1.046 209 H CA 0.169 56.220 56.048 0.005 0.000 1.470 209 H CB 1.033 30.806 29.762 0.018 0.000 1.483 209 H HN 0.303 nan 8.280 nan 0.000 0.548 210 L N 2.362 123.649 121.223 0.107 0.000 2.472 210 L HA 0.110 4.450 4.340 -0.000 0.000 0.260 210 L C 0.473 177.378 176.870 0.058 0.000 0.963 210 L CA -0.827 54.053 54.840 0.067 0.000 0.829 210 L CB 2.323 44.400 42.059 0.031 0.000 1.348 210 L HN 0.450 nan 8.230 nan 0.000 0.408 211 D N 1.392 121.821 120.400 0.048 0.000 2.354 211 D HA -0.060 4.580 4.640 -0.000 0.000 0.216 211 D C 1.147 177.464 176.300 0.028 0.000 0.970 211 D CA 1.330 55.353 54.000 0.039 0.000 0.905 211 D CB 0.389 41.207 40.800 0.030 0.000 0.903 211 D HN 0.762 nan 8.370 nan 0.000 0.508 212 G N -0.764 108.049 108.800 0.023 0.000 2.560 212 G HA2 0.179 4.139 3.960 -0.000 0.000 0.212 212 G HA3 0.179 4.139 3.960 -0.000 0.000 0.212 212 G C 0.133 175.037 174.900 0.007 0.000 2.038 212 G CA -0.423 44.685 45.100 0.013 0.000 0.728 212 G HN 0.102 nan 8.290 nan 0.000 0.784 213 R N 0.880 121.381 120.500 0.001 0.000 2.720 213 R HA 0.487 4.827 4.340 -0.000 0.000 0.272 213 R C -0.963 175.329 176.300 -0.014 0.000 0.991 213 R CA -0.492 55.602 56.100 -0.009 0.000 1.010 213 R CB 1.486 31.779 30.300 -0.012 0.000 1.141 213 R HN 0.490 nan 8.270 nan 0.000 0.494 214 E N 4.043 124.227 120.200 -0.028 0.000 2.336 214 E HA 0.381 4.731 4.350 -0.000 0.000 0.267 214 E C -0.953 175.620 176.600 -0.045 0.000 0.906 214 E CA -0.781 55.594 56.400 -0.042 0.000 0.781 214 E CB 1.818 31.475 29.700 -0.071 0.000 1.261 214 E HN 0.507 nan 8.360 nan 0.000 0.436 215 I N 0.878 121.421 120.570 -0.045 0.000 2.608 215 I HA 0.309 4.479 4.170 -0.000 0.000 0.295 215 I C 0.359 176.450 176.117 -0.043 0.000 1.049 215 I CA -0.882 60.395 61.300 -0.039 0.000 1.063 215 I CB 2.118 40.101 38.000 -0.027 0.000 1.248 215 I HN 0.682 nan 8.210 nan 0.000 0.424 216 S N 4.675 120.354 115.700 -0.034 0.000 2.694 216 S HA 0.662 5.132 4.470 -0.000 0.000 0.278 216 S C 0.397 174.987 174.600 -0.017 0.000 1.152 216 S CA -0.553 57.631 58.200 -0.027 0.000 1.010 216 S CB 1.662 64.858 63.200 -0.007 0.000 1.104 216 S HN 0.585 nan 8.310 nan 0.000 0.547 217 I N -1.032 119.530 120.570 -0.013 0.000 4.274 217 I HA 0.327 4.497 4.170 -0.000 0.000 0.246 217 I C -0.393 175.723 176.117 -0.001 0.000 1.052 217 I CA -0.198 61.096 61.300 -0.010 0.000 1.840 217 I CB -0.035 37.955 38.000 -0.016 0.000 1.576 217 I HN 0.345 nan 8.210 nan 0.000 0.451 218 L N 2.157 123.377 121.223 -0.006 0.000 2.307 218 L HA 0.225 4.565 4.340 -0.000 0.000 0.284 218 L C 0.375 177.246 176.870 0.001 0.000 1.023 218 L CA -0.548 54.290 54.840 -0.003 0.000 0.810 218 L CB 1.567 43.617 42.059 -0.015 0.000 1.231 218 L HN 0.369 nan 8.230 nan 0.000 0.423 219 D N 2.107 122.520 120.400 0.021 0.000 2.110 219 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 219 D C 1.711 177.976 176.300 -0.057 0.000 0.975 219 D CA 1.113 55.131 54.000 0.029 0.000 0.839 219 D CB -0.003 40.852 40.800 0.093 0.000 0.996 219 D HN 0.400 nan 8.370 nan 0.000 0.464 220 R N 0.673 121.148 120.500 -0.040 0.000 2.113 220 R HA -0.162 4.178 4.340 -0.000 0.000 0.244 220 R C 2.455 178.703 176.300 -0.087 0.000 1.142 220 R CA 1.875 57.943 56.100 -0.055 0.000 0.953 220 R CB -0.420 29.862 30.300 -0.031 0.000 0.860 220 R HN 0.422 nan 8.270 nan 0.000 0.438 221 E N 0.112 120.263 120.200 -0.080 0.000 2.110 221 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 221 E C 2.112 178.608 176.600 -0.172 0.000 0.988 221 E CA 0.958 57.300 56.400 -0.097 0.000 0.804 221 E CB -0.017 29.642 29.700 -0.068 0.000 0.745 221 E HN 0.336 nan 8.360 nan 0.000 0.458 222 R N 0.250 120.626 120.500 -0.206 0.000 2.148 222 R HA -0.011 4.329 4.340 -0.000 0.000 0.223 222 R C 2.227 178.082 176.300 -0.741 0.000 1.088 222 R CA 0.589 56.470 56.100 -0.364 0.000 0.985 222 R CB -0.099 30.081 30.300 -0.201 0.000 0.880 222 R HN 0.184 nan 8.270 nan 0.000 0.451 223 L N 0.380 121.336 121.223 -0.445 0.000 2.395 223 L HA -0.063 4.277 4.340 -0.000 0.000 0.218 223 L C 2.283 179.058 176.870 -0.159 0.000 1.130 223 L CA 0.633 55.319 54.840 -0.257 0.000 0.826 223 L CB -0.071 41.954 42.059 -0.056 0.000 0.941 223 L HN 0.118 nan 8.230 nan 0.000 0.451 224 E N -0.072 119.996 120.200 -0.219 0.000 2.075 224 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 224 E C 2.138 178.652 176.600 -0.142 0.000 0.969 224 E CA 1.133 57.461 56.400 -0.121 0.000 0.815 224 E CB -0.331 29.317 29.700 -0.086 0.000 0.776 224 E HN 0.338 nan 8.360 nan 0.000 0.457 225 C N 1.373 120.550 119.300 -0.205 0.000 2.409 225 C HA -0.039 4.421 4.460 -0.000 0.000 0.288 225 C C 1.527 176.523 174.990 0.011 0.000 1.395 225 C CA -0.089 58.890 59.018 -0.065 0.000 1.792 225 C CB -1.681 25.997 27.740 -0.105 0.000 1.847 225 C HN 0.287 nan 8.230 nan 0.000 0.534 226 F N 0.861 120.832 119.950 0.034 0.000 1.979 226 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 226 F C 1.468 177.200 175.800 -0.113 0.000 1.490 226 F CA 0.617 58.630 58.000 0.021 0.000 1.178 226 F CB -1.377 37.614 39.000 -0.015 0.000 1.004 226 F HN 0.228 nan 8.300 nan 0.000 0.538 227 E N 0.000 120.278 120.200 0.129 0.000 2.725 227 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 227 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 227 E CB 0.000 29.613 29.700 -0.144 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440