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 2cns_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTISILSTT DLPAAWQIEQ RAHAFPWSEK TFFGNQGERY LNLKLTADDR DATA SEQUENCE MAAFAITQVV LDEATLFNIA VDPDFQRRGL GRMLLEHLID ELETRGVVTL DATA SEQUENCE WLEVRASNAA AIALYESLGF NEATIRRNYY PTAQGHEDAI IMALPISMKL DATA SEQUENCE H 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 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 N N 1.015 119.689 118.700 -0.043 0.000 2.476 2 N HA 0.588 5.328 4.740 -0.001 0.000 0.257 2 N C -1.567 173.889 175.510 -0.090 0.000 0.970 2 N CA -0.509 52.492 53.050 -0.081 0.000 0.938 2 N CB 2.101 40.535 38.487 -0.088 0.000 1.144 2 N HN 0.585 nan 8.380 nan 0.000 0.500 3 T N 2.365 116.865 114.554 -0.091 0.000 2.770 3 T HA 0.435 4.784 4.350 -0.001 0.000 0.283 3 T C 0.046 174.689 174.700 -0.096 0.000 0.988 3 T CA -0.395 61.659 62.100 -0.077 0.000 0.957 3 T CB 0.807 69.651 68.868 -0.039 0.000 0.930 3 T HN 0.227 nan 8.240 nan 0.000 0.443 4 I N 3.622 124.119 120.570 -0.122 0.000 2.353 4 I HA 0.519 4.688 4.170 -0.001 0.000 0.293 4 I C 0.503 176.608 176.117 -0.021 0.000 0.992 4 I CA 0.145 61.377 61.300 -0.112 0.000 1.268 4 I CB 1.240 39.089 38.000 -0.252 0.000 1.387 4 I HN 0.786 nan 8.210 nan 0.000 0.478 5 S N 5.994 121.697 115.700 0.004 0.000 2.656 5 S HA 0.575 5.044 4.470 -0.001 0.000 0.273 5 S C -0.638 173.988 174.600 0.043 0.000 1.168 5 S CA -1.019 57.198 58.200 0.027 0.000 0.817 5 S CB 1.138 64.349 63.200 0.019 0.000 1.146 5 S HN 0.251 nan 8.310 nan 0.000 0.475 6 I N 1.662 122.259 120.570 0.046 0.000 2.683 6 I HA 0.142 4.311 4.170 -0.001 0.000 0.286 6 I C 0.005 176.152 176.117 0.050 0.000 1.175 6 I CA -0.211 61.121 61.300 0.053 0.000 1.429 6 I CB 0.386 38.415 38.000 0.048 0.000 1.371 6 I HN 0.716 nan 8.210 nan 0.000 0.569 7 L N 8.163 129.421 121.223 0.059 0.000 2.278 7 L HA 0.231 4.571 4.340 -0.001 0.000 0.287 7 L C 0.396 177.281 176.870 0.024 0.000 1.072 7 L CA 0.387 55.255 54.840 0.047 0.000 0.819 7 L CB 0.562 42.660 42.059 0.064 0.000 1.176 7 L HN 0.759 nan 8.230 nan 0.000 0.435 8 S N 1.388 117.099 115.700 0.018 0.000 2.638 8 S HA 0.455 4.925 4.470 -0.001 0.000 0.302 8 S C 1.051 175.658 174.600 0.012 0.000 1.096 8 S CA -0.111 58.098 58.200 0.015 0.000 0.953 8 S CB 1.426 64.641 63.200 0.024 0.000 1.107 8 S HN 0.631 nan 8.310 nan 0.000 0.503 9 T N 2.261 116.825 114.554 0.017 0.000 2.616 9 T HA -0.226 4.123 4.350 -0.001 0.000 0.261 9 T C 1.765 176.500 174.700 0.059 0.000 1.105 9 T CA 2.795 64.919 62.100 0.040 0.000 1.159 9 T CB -1.451 67.445 68.868 0.046 0.000 0.856 9 T HN 0.853 nan 8.240 nan 0.000 0.449 10 T N 1.643 116.226 114.554 0.049 0.000 2.849 10 T HA -0.121 4.228 4.350 -0.001 0.000 0.270 10 T C 1.468 176.202 174.700 0.055 0.000 1.066 10 T CA 1.346 63.478 62.100 0.053 0.000 1.130 10 T CB -0.331 68.561 68.868 0.041 0.000 0.864 10 T HN 0.434 nan 8.240 nan 0.000 0.481 11 D N 0.624 121.049 120.400 0.041 0.000 2.347 11 D HA 0.135 4.774 4.640 -0.001 0.000 0.213 11 D C 2.009 178.327 176.300 0.031 0.000 0.985 11 D CA 0.209 54.230 54.000 0.036 0.000 0.879 11 D CB -0.055 40.760 40.800 0.026 0.000 0.919 11 D HN 0.356 nan 8.370 nan 0.000 0.526 12 L N 0.906 122.148 121.223 0.031 0.000 2.027 12 L HA -0.098 4.242 4.340 -0.001 0.000 0.206 12 L C -0.390 176.525 176.870 0.076 0.000 1.074 12 L CA 1.231 56.062 54.840 -0.014 0.000 0.745 12 L CB -1.649 40.327 42.059 -0.138 0.000 0.898 12 L HN -0.007 nan 8.230 nan 0.000 0.433 13 P HA -0.243 nan 4.420 nan 0.000 0.215 13 P C 1.497 178.887 177.300 0.150 0.000 1.163 13 P CA 2.104 65.354 63.100 0.250 0.000 0.894 13 P CB -0.027 31.793 31.700 0.201 0.000 0.791 14 A N -0.268 122.603 122.820 0.085 0.000 1.902 14 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 14 A C 2.350 179.940 177.584 0.010 0.000 1.181 14 A CA 2.160 54.227 52.037 0.050 0.000 0.623 14 A CB -1.639 17.393 19.000 0.052 0.000 0.818 14 A HN 0.195 nan 8.150 nan 0.000 0.443 15 A N -1.111 121.691 122.820 -0.030 0.000 1.940 15 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 15 A C 2.126 179.489 177.584 -0.368 0.000 1.176 15 A CA 1.460 53.378 52.037 -0.199 0.000 0.631 15 A CB -0.988 17.837 19.000 -0.291 0.000 0.814 15 A HN 0.909 nan 8.150 nan 0.000 0.446 16 W N 0.261 121.220 121.300 -0.569 0.000 2.388 16 W HA -0.173 4.486 4.660 -0.001 0.000 0.294 16 W C 1.791 178.081 176.519 -0.382 0.000 1.212 16 W CA 1.475 58.329 57.345 -0.819 0.000 1.271 16 W CB -0.119 29.031 29.460 -0.517 0.000 1.126 16 W HN 0.359 nan 8.180 nan 0.000 0.535 17 Q N 0.981 120.610 119.800 -0.285 0.000 2.096 17 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 17 Q C 2.203 178.081 176.000 -0.203 0.000 0.982 17 Q CA 1.965 57.604 55.803 -0.273 0.000 0.850 17 Q CB -0.944 27.733 28.738 -0.101 0.000 0.901 17 Q HN 0.502 nan 8.270 nan 0.000 0.422 18 I N 0.610 121.139 120.570 -0.068 0.000 2.252 18 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 18 I C 2.395 178.577 176.117 0.107 0.000 1.102 18 I CA 1.161 62.513 61.300 0.086 0.000 1.385 18 I CB -0.218 37.953 38.000 0.284 0.000 1.064 18 I HN 0.183 nan 8.210 nan 0.000 0.414 19 E N 1.283 121.516 120.200 0.055 0.000 2.085 19 E HA -0.286 4.063 4.350 -0.001 0.000 0.194 19 E C 2.112 178.634 176.600 -0.131 0.000 0.994 19 E CA 1.754 58.192 56.400 0.063 0.000 0.801 19 E CB -0.119 29.453 29.700 -0.213 0.000 0.743 19 E HN 0.464 nan 8.360 nan 0.000 0.453 20 Q N -0.811 118.747 119.800 -0.404 0.000 2.245 20 Q HA 0.030 4.369 4.340 -0.001 0.000 0.201 20 Q C 2.120 177.983 176.000 -0.229 0.000 0.955 20 Q CA 1.019 56.559 55.803 -0.437 0.000 0.870 20 Q CB 0.152 28.460 28.738 -0.718 0.000 0.945 20 Q HN 0.231 nan 8.270 nan 0.000 0.461 21 R N -0.606 119.795 120.500 -0.166 0.000 2.173 21 R HA 0.150 4.489 4.340 -0.001 0.000 0.208 21 R C 1.885 178.135 176.300 -0.084 0.000 1.035 21 R CA 0.834 56.867 56.100 -0.113 0.000 1.004 21 R CB 0.101 30.346 30.300 -0.090 0.000 0.917 21 R HN 0.065 nan 8.270 nan 0.000 0.462 22 A N 0.706 123.496 122.820 -0.050 0.000 1.924 22 A HA 0.053 4.372 4.320 -0.001 0.000 0.211 22 A C 0.519 178.019 177.584 -0.140 0.000 1.198 22 A CA 0.292 52.279 52.037 -0.082 0.000 0.657 22 A CB -0.159 18.803 19.000 -0.063 0.000 0.852 22 A HN 0.166 nan 8.150 nan 0.000 0.454 23 H N 0.029 119.032 119.070 -0.111 0.000 2.819 23 H HA 0.339 4.894 4.556 -0.001 0.000 0.303 23 H C 1.321 176.556 175.328 -0.154 0.000 1.058 23 H CA 0.366 56.349 56.048 -0.107 0.000 1.471 23 H CB 1.355 31.070 29.762 -0.078 0.000 1.480 23 H HN 0.374 nan 8.280 nan 0.000 0.517 24 A N 4.459 127.198 122.820 -0.134 0.000 2.015 24 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 24 A C 0.305 177.462 177.584 -0.712 0.000 1.163 24 A CA 0.941 52.740 52.037 -0.396 0.000 0.646 24 A CB 0.005 18.759 19.000 -0.409 0.000 0.806 24 A HN 0.471 nan 8.150 nan 0.000 0.448 25 F N 0.732 120.727 119.950 0.077 0.000 2.660 25 F HA 0.317 4.843 4.527 -0.001 0.000 0.352 25 F C -2.373 173.511 175.800 0.140 0.000 1.257 25 F CA -2.817 55.240 58.000 0.094 0.000 1.200 25 F CB 0.967 40.012 39.000 0.075 0.000 1.473 25 F HN -0.011 nan 8.300 nan 0.000 0.561 26 P HA -0.060 nan 4.420 nan 0.000 0.269 26 P C -0.004 177.488 177.300 0.321 0.000 1.209 26 P CA -0.172 63.018 63.100 0.149 0.000 0.776 26 P CB 0.861 32.598 31.700 0.061 0.000 0.876 27 W N 1.312 122.711 121.300 0.166 0.000 2.160 27 W HA 0.034 4.693 4.660 -0.001 0.000 0.352 27 W C 1.305 178.034 176.519 0.350 0.000 1.288 27 W CA -0.338 57.157 57.345 0.251 0.000 1.279 27 W CB -0.772 28.871 29.460 0.304 0.000 1.181 27 W HN 0.389 nan 8.180 nan 0.000 0.593 28 S N 0.087 116.076 115.700 0.481 0.000 2.600 28 S HA 0.015 4.484 4.470 -0.001 0.000 0.265 28 S C 1.034 175.790 174.600 0.261 0.000 1.325 28 S CA -0.127 58.288 58.200 0.359 0.000 1.002 28 S CB 1.180 64.483 63.200 0.171 0.000 0.921 28 S HN 0.578 nan 8.310 nan 0.000 0.554 29 E N 0.879 121.044 120.200 -0.058 0.000 2.085 29 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 29 E C 1.901 178.417 176.600 -0.140 0.000 0.994 29 E CA 1.530 57.564 56.400 -0.610 0.000 0.801 29 E CB -0.151 29.199 29.700 -0.583 0.000 0.743 29 E HN 0.772 nan 8.360 nan 0.000 0.453 30 K N -0.100 120.258 120.400 -0.070 0.000 2.026 30 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 30 K C 1.988 178.570 176.600 -0.030 0.000 1.048 30 K CA 2.106 58.365 56.287 -0.046 0.000 0.929 30 K CB -0.401 32.064 32.500 -0.059 0.000 0.713 30 K HN 0.013 nan 8.250 nan 0.000 0.439 31 T N 0.349 114.872 114.554 -0.051 0.000 2.788 31 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 31 T C 1.421 176.050 174.700 -0.119 0.000 1.044 31 T CA 1.451 63.436 62.100 -0.192 0.000 1.139 31 T CB -0.425 68.239 68.868 -0.341 0.000 0.867 31 T HN 0.271 nan 8.240 nan 0.000 0.454 32 F N 0.810 120.769 119.950 0.015 0.000 2.113 32 F HA 0.040 4.566 4.527 -0.001 0.000 0.297 32 F C 1.594 177.320 175.800 -0.123 0.000 1.103 32 F CA 1.079 59.160 58.000 0.134 0.000 1.248 32 F CB -0.330 38.738 39.000 0.113 0.000 0.999 32 F HN 0.082 nan 8.300 nan 0.000 0.475 33 F N 0.091 120.023 119.950 -0.029 0.000 2.604 33 F HA 0.075 4.602 4.527 -0.001 0.000 0.298 33 F C 2.435 178.113 175.800 -0.205 0.000 1.131 33 F CA 1.000 58.926 58.000 -0.123 0.000 1.457 33 F CB -0.922 38.008 39.000 -0.116 0.000 1.095 33 F HN 0.036 nan 8.300 nan 0.000 0.574 34 G N -0.875 107.865 108.800 -0.100 0.000 2.683 34 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.213 34 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.213 34 G C 0.619 175.321 174.900 -0.330 0.000 1.142 34 G CA -0.089 44.906 45.100 -0.176 0.000 0.793 34 G HN 0.210 nan 8.290 nan 0.000 0.534 35 N N 1.358 119.778 118.700 -0.466 0.000 3.331 35 N HA 0.257 4.996 4.740 -0.001 0.000 0.303 35 N C -0.428 174.354 175.510 -1.213 0.000 1.326 35 N CA 0.121 52.712 53.050 -0.765 0.000 1.207 35 N CB 0.426 38.697 38.487 -0.360 0.000 1.477 35 N HN 0.148 nan 8.380 nan 0.000 0.541 36 Q N -0.477 118.671 119.800 -1.087 0.000 2.511 36 Q HA 0.621 4.960 4.340 -0.001 0.000 0.289 36 Q C 0.601 176.393 176.000 -0.346 0.000 1.021 36 Q CA -0.672 54.733 55.803 -0.664 0.000 0.785 36 Q CB 1.945 30.488 28.738 -0.326 0.000 1.472 36 Q HN 0.326 nan 8.270 nan 0.000 0.411 37 G N 1.077 109.846 108.800 -0.052 0.000 2.503 37 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.235 37 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.235 37 G C -0.441 174.594 174.900 0.225 0.000 1.179 37 G CA -0.047 45.099 45.100 0.076 0.000 0.944 37 G HN 0.633 nan 8.290 nan 0.000 0.580 38 E N 1.724 122.036 120.200 0.186 0.000 2.905 38 E HA 0.198 4.547 4.350 -0.001 0.000 0.240 38 E C 1.138 177.845 176.600 0.178 0.000 0.990 38 E CA 1.004 57.500 56.400 0.160 0.000 0.954 38 E CB -0.182 29.586 29.700 0.114 0.000 0.908 38 E HN 0.611 nan 8.360 nan 0.000 0.532 39 R N 1.467 122.028 120.500 0.102 0.000 3.922 39 R HA -0.241 4.099 4.340 -0.001 0.000 0.447 39 R C -0.821 175.445 176.300 -0.057 0.000 1.035 39 R CA 0.816 56.920 56.100 0.007 0.000 1.289 39 R CB -1.927 28.340 30.300 -0.055 0.000 1.906 39 R HN 0.472 nan 8.270 nan 0.000 0.540 40 Y N 0.573 120.913 120.300 0.067 0.000 2.316 40 Y HA 0.333 4.882 4.550 -0.001 0.000 0.331 40 Y C 0.555 176.494 175.900 0.065 0.000 1.083 40 Y CA -0.739 57.410 58.100 0.083 0.000 1.206 40 Y CB 1.015 39.524 38.460 0.082 0.000 1.195 40 Y HN 0.023 nan 8.280 nan 0.000 0.497 41 L N 5.839 127.173 121.223 0.185 0.000 2.360 41 L HA 0.461 4.800 4.340 -0.001 0.000 0.265 41 L C -1.235 175.739 176.870 0.173 0.000 1.066 41 L CA -0.330 54.595 54.840 0.141 0.000 0.929 41 L CB -0.507 41.602 42.059 0.082 0.000 1.306 41 L HN 0.509 nan 8.230 nan 0.000 0.434 42 N N 5.204 124.011 118.700 0.179 0.000 2.419 42 N HA 0.541 5.280 4.740 -0.001 0.000 0.277 42 N C -1.021 174.570 175.510 0.135 0.000 1.006 42 N CA -0.221 52.934 53.050 0.174 0.000 0.923 42 N CB 2.028 40.604 38.487 0.149 0.000 1.140 42 N HN 0.465 nan 8.380 nan 0.000 0.488 43 L N 1.439 122.753 121.223 0.150 0.000 2.342 43 L HA 0.563 4.903 4.340 -0.001 0.000 0.271 43 L C 0.390 177.347 176.870 0.144 0.000 1.008 43 L CA -0.964 53.949 54.840 0.121 0.000 0.818 43 L CB 1.741 43.861 42.059 0.103 0.000 1.296 43 L HN 0.448 nan 8.230 nan 0.000 0.427 44 K N 1.970 122.431 120.400 0.101 0.000 2.350 44 K HA 0.787 5.106 4.320 -0.001 0.000 0.241 44 K C -1.398 175.213 176.600 0.020 0.000 0.994 44 K CA -0.865 55.481 56.287 0.097 0.000 0.839 44 K CB 2.767 35.320 32.500 0.088 0.000 1.244 44 K HN 0.483 nan 8.250 nan 0.000 0.443 45 L N 1.275 122.490 121.223 -0.013 0.000 2.356 45 L HA 0.414 4.753 4.340 -0.001 0.000 0.277 45 L C -1.375 175.420 176.870 -0.125 0.000 0.996 45 L CA -0.272 54.514 54.840 -0.089 0.000 0.822 45 L CB 2.241 44.228 42.059 -0.121 0.000 1.256 45 L HN 0.825 nan 8.230 nan 0.000 0.413 46 T N 4.363 118.842 114.554 -0.125 0.000 2.756 46 T HA 0.566 4.915 4.350 -0.001 0.000 0.290 46 T C -0.096 174.501 174.700 -0.172 0.000 0.985 46 T CA -0.359 61.661 62.100 -0.133 0.000 0.955 46 T CB 1.307 70.134 68.868 -0.068 0.000 0.930 46 T HN 0.643 nan 8.240 nan 0.000 0.451 47 A N 3.568 126.222 122.820 -0.276 0.000 2.280 47 A HA 0.528 4.847 4.320 -0.001 0.000 0.320 47 A C 0.202 177.732 177.584 -0.090 0.000 1.366 47 A CA -0.599 51.295 52.037 -0.238 0.000 0.938 47 A CB -0.124 18.587 19.000 -0.482 0.000 1.157 47 A HN 0.826 nan 8.150 nan 0.000 0.536 48 D N 2.946 123.327 120.400 -0.033 0.000 2.890 48 D HA -0.150 4.489 4.640 -0.001 0.000 0.226 48 D C -0.306 176.006 176.300 0.020 0.000 1.207 48 D CA 2.081 56.087 54.000 0.010 0.000 0.764 48 D CB -0.740 40.087 40.800 0.046 0.000 0.948 48 D HN 0.801 nan 8.370 nan 0.000 0.404 49 D N -1.599 118.802 120.400 0.002 0.000 3.076 49 D HA -0.253 4.386 4.640 -0.001 0.000 0.218 49 D C 0.477 176.791 176.300 0.024 0.000 1.156 49 D CA 1.156 55.164 54.000 0.013 0.000 0.921 49 D CB -0.993 39.821 40.800 0.024 0.000 1.113 49 D HN 0.601 nan 8.370 nan 0.000 0.418 50 R N -0.164 120.341 120.500 0.008 0.000 2.621 50 R HA 0.447 4.786 4.340 -0.001 0.000 0.284 50 R C -0.279 175.982 176.300 -0.065 0.000 0.998 50 R CA -0.731 55.385 56.100 0.027 0.000 0.895 50 R CB 1.531 31.915 30.300 0.140 0.000 1.195 50 R HN 0.058 nan 8.270 nan 0.000 0.450 51 M N 3.813 123.399 119.600 -0.024 0.000 2.268 51 M HA 0.127 4.606 4.480 -0.001 0.000 0.349 51 M C 0.065 176.292 176.300 -0.122 0.000 1.485 51 M CA 0.640 55.910 55.300 -0.051 0.000 1.094 51 M CB 1.131 33.748 32.600 0.028 0.000 1.843 51 M HN 0.871 nan 8.290 nan 0.000 0.460 52 A N 4.399 127.042 122.820 -0.295 0.000 2.140 52 A HA 0.664 4.984 4.320 -0.001 0.000 0.209 52 A C 0.443 177.958 177.584 -0.115 0.000 1.181 52 A CA 0.697 52.439 52.037 -0.492 0.000 0.824 52 A CB 0.286 18.685 19.000 -1.003 0.000 0.879 52 A HN 0.942 nan 8.150 nan 0.000 0.480 53 A N -0.930 121.869 122.820 -0.034 0.000 2.599 53 A HA 0.616 4.935 4.320 -0.001 0.000 0.294 53 A C -1.017 176.651 177.584 0.140 0.000 1.055 53 A CA -0.369 51.680 52.037 0.019 0.000 0.683 53 A CB 0.273 19.234 19.000 -0.066 0.000 1.278 53 A HN 1.284 nan 8.150 nan 0.000 0.412 54 F N -0.980 118.993 119.950 0.039 0.000 2.643 54 F HA 0.971 5.498 4.527 -0.001 0.000 0.314 54 F C -0.315 175.533 175.800 0.080 0.000 1.096 54 F CA -0.779 57.260 58.000 0.064 0.000 0.953 54 F CB 1.684 40.748 39.000 0.108 0.000 1.345 54 F HN 1.386 nan 8.300 nan 0.000 0.468 55 A N 2.625 125.582 122.820 0.227 0.000 2.437 55 A HA 0.729 5.048 4.320 -0.001 0.000 0.293 55 A C -1.920 175.834 177.584 0.285 0.000 1.038 55 A CA -0.581 51.540 52.037 0.140 0.000 0.708 55 A CB 1.126 20.172 19.000 0.078 0.000 1.251 55 A HN 0.650 nan 8.150 nan 0.000 0.409 56 I N 2.443 123.209 120.570 0.326 0.000 2.339 56 I HA 0.554 4.723 4.170 -0.001 0.000 0.290 56 I C -0.114 176.237 176.117 0.390 0.000 0.994 56 I CA 0.093 61.639 61.300 0.410 0.000 1.191 56 I CB 0.922 39.234 38.000 0.520 0.000 1.343 56 I HN 0.611 nan 8.210 nan 0.000 0.458 57 T N 6.000 120.758 114.554 0.339 0.000 2.912 57 T HA 0.397 4.746 4.350 -0.001 0.000 0.299 57 T C -0.572 174.145 174.700 0.028 0.000 1.052 57 T CA -0.642 61.534 62.100 0.127 0.000 0.996 57 T CB 2.621 71.532 68.868 0.071 0.000 1.070 57 T HN 0.534 nan 8.240 nan 0.000 0.465 58 Q N 1.913 121.581 119.800 -0.220 0.000 2.337 58 Q HA 0.679 5.018 4.340 -0.001 0.000 0.266 58 Q C -1.571 174.309 176.000 -0.201 0.000 1.023 58 Q CA -0.735 54.867 55.803 -0.335 0.000 0.829 58 Q CB 1.524 30.023 28.738 -0.399 0.000 1.306 58 Q HN 0.490 nan 8.270 nan 0.000 0.449 59 V N 4.147 123.977 119.914 -0.140 0.000 2.347 59 V HA 0.455 4.574 4.120 -0.001 0.000 0.280 59 V C -0.588 175.472 176.094 -0.057 0.000 1.021 59 V CA -0.613 61.645 62.300 -0.071 0.000 0.847 59 V CB 1.468 33.271 31.823 -0.034 0.000 0.990 59 V HN 0.567 nan 8.190 nan 0.000 0.444 60 V N 6.301 126.191 119.914 -0.039 0.000 2.531 60 V HA 0.544 4.663 4.120 -0.001 0.000 0.301 60 V C 0.549 176.639 176.094 -0.007 0.000 1.034 60 V CA -0.495 61.790 62.300 -0.025 0.000 0.865 60 V CB 1.236 33.041 31.823 -0.030 0.000 0.995 60 V HN 0.853 nan 8.190 nan 0.000 0.424 61 L N 2.314 123.535 121.223 -0.003 0.000 5.891 61 L HA -0.285 4.054 4.340 -0.001 0.000 0.053 61 L C 0.997 177.873 176.870 0.011 0.000 2.528 61 L CA 1.801 56.644 54.840 0.005 0.000 1.612 61 L CB -0.630 41.433 42.059 0.007 0.000 2.817 61 L HN 0.994 nan 8.230 nan 0.000 0.990 62 D N -0.604 119.808 120.400 0.020 0.000 2.559 62 D HA 0.286 4.925 4.640 -0.001 0.000 0.234 62 D C -0.025 176.297 176.300 0.037 0.000 1.226 62 D CA -0.012 54.002 54.000 0.022 0.000 0.830 62 D CB 0.325 41.137 40.800 0.019 0.000 1.028 62 D HN 0.552 nan 8.370 nan 0.000 0.492 63 E N -0.472 119.759 120.200 0.051 0.000 2.410 63 E HA 0.816 5.165 4.350 -0.001 0.000 0.269 63 E C -1.185 175.455 176.600 0.066 0.000 0.937 63 E CA -1.441 55.018 56.400 0.100 0.000 0.793 63 E CB 2.311 32.131 29.700 0.200 0.000 1.314 63 E HN 0.149 nan 8.360 nan 0.000 0.447 64 A N 0.449 123.329 122.820 0.100 0.000 2.606 64 A HA 0.705 5.024 4.320 -0.001 0.000 0.293 64 A C -1.271 176.331 177.584 0.030 0.000 1.082 64 A CA -0.653 51.392 52.037 0.013 0.000 0.685 64 A CB 2.044 21.035 19.000 -0.016 0.000 1.284 64 A HN 0.398 nan 8.150 nan 0.000 0.408 65 T N 1.510 115.957 114.554 -0.178 0.000 2.840 65 T HA 0.462 4.811 4.350 -0.001 0.000 0.287 65 T C -0.751 173.695 174.700 -0.422 0.000 0.991 65 T CA -0.266 61.644 62.100 -0.317 0.000 0.964 65 T CB 1.104 69.581 68.868 -0.653 0.000 0.954 65 T HN 0.755 nan 8.240 nan 0.000 0.438 66 L N 4.235 125.356 121.223 -0.170 0.000 2.363 66 L HA 0.377 4.717 4.340 -0.001 0.000 0.286 66 L C 0.033 176.911 176.870 0.015 0.000 1.106 66 L CA -0.096 54.709 54.840 -0.058 0.000 0.859 66 L CB -0.652 41.398 42.059 -0.016 0.000 1.223 66 L HN 0.594 nan 8.230 nan 0.000 0.446 67 F N 2.480 122.584 119.950 0.257 0.000 2.512 67 F HA 0.214 4.741 4.527 -0.001 0.000 0.296 67 F C 0.973 176.997 175.800 0.374 0.000 1.110 67 F CA 0.058 58.293 58.000 0.392 0.000 1.446 67 F CB -0.090 39.245 39.000 0.559 0.000 1.092 67 F HN 0.593 nan 8.300 nan 0.000 0.554 68 N N -0.232 118.693 118.700 0.375 0.000 2.666 68 N HA 0.254 4.993 4.740 -0.001 0.000 0.260 68 N C -1.876 173.655 175.510 0.035 0.000 1.077 68 N CA -0.297 52.834 53.050 0.134 0.000 1.026 68 N CB 1.418 39.838 38.487 -0.112 0.000 1.653 68 N HN 0.049 nan 8.380 nan 0.000 0.533 69 I N 1.795 122.334 120.570 -0.052 0.000 2.647 69 I HA 0.893 5.062 4.170 -0.001 0.000 0.295 69 I C -1.389 174.514 176.117 -0.356 0.000 1.078 69 I CA -0.562 60.598 61.300 -0.233 0.000 1.048 69 I CB 1.787 39.744 38.000 -0.072 0.000 1.239 69 I HN 0.655 nan 8.210 nan 0.000 0.421 70 A N 6.501 128.942 122.820 -0.631 0.000 2.488 70 A HA 0.707 5.026 4.320 -0.001 0.000 0.295 70 A C -1.868 175.531 177.584 -0.308 0.000 1.045 70 A CA -0.467 51.286 52.037 -0.474 0.000 0.703 70 A CB 1.662 20.396 19.000 -0.443 0.000 1.271 70 A HN 0.416 nan 8.150 nan 0.000 0.400 71 V N 2.769 122.588 119.914 -0.158 0.000 2.459 71 V HA 0.289 4.409 4.120 -0.001 0.000 0.295 71 V C 0.178 176.283 176.094 0.019 0.000 1.029 71 V CA -0.723 61.549 62.300 -0.047 0.000 0.874 71 V CB 1.683 33.485 31.823 -0.034 0.000 0.985 71 V HN 0.978 nan 8.190 nan 0.000 0.438 72 D N 5.827 126.294 120.400 0.113 0.000 2.472 72 D HA 0.041 4.680 4.640 -0.001 0.000 0.237 72 D C -1.592 174.760 176.300 0.086 0.000 1.141 72 D CA -1.041 53.036 54.000 0.129 0.000 0.875 72 D CB 2.056 42.995 40.800 0.232 0.000 1.192 72 D HN 0.219 nan 8.370 nan 0.000 0.450 73 P HA -0.161 nan 4.420 nan 0.000 0.217 73 P C 0.618 177.873 177.300 -0.075 0.000 1.151 73 P CA 1.065 64.141 63.100 -0.041 0.000 0.849 73 P CB 0.219 31.882 31.700 -0.062 0.000 0.787 74 D N -1.809 118.515 120.400 -0.126 0.000 2.221 74 D HA -0.131 4.509 4.640 -0.001 0.000 0.204 74 D C 1.133 177.174 176.300 -0.432 0.000 0.982 74 D CA 1.168 54.977 54.000 -0.318 0.000 0.857 74 D CB -0.566 39.941 40.800 -0.488 0.000 0.934 74 D HN 0.282 nan 8.370 nan 0.000 0.475 75 F N 0.445 120.375 119.950 -0.033 0.000 2.653 75 F HA 0.229 4.755 4.527 -0.001 0.000 0.304 75 F C 1.171 176.946 175.800 -0.041 0.000 1.092 75 F CA -0.321 57.660 58.000 -0.031 0.000 1.279 75 F CB 0.118 39.104 39.000 -0.024 0.000 1.044 75 F HN -0.284 nan 8.300 nan 0.000 0.564 76 Q N 0.195 120.039 119.800 0.073 0.000 2.396 76 Q HA 0.272 4.611 4.340 -0.001 0.000 0.221 76 Q C 0.574 176.576 176.000 0.002 0.000 1.025 76 Q CA -0.522 55.293 55.803 0.021 0.000 0.946 76 Q CB 0.441 29.164 28.738 -0.026 0.000 1.224 76 Q HN 0.109 nan 8.270 nan 0.000 0.539 77 R N 0.126 120.617 120.500 -0.016 0.000 3.847 77 R HA -0.256 4.083 4.340 -0.001 0.000 0.304 77 R C 0.261 176.559 176.300 -0.003 0.000 1.203 77 R CA 0.961 57.049 56.100 -0.020 0.000 0.835 77 R CB -1.205 29.077 30.300 -0.030 0.000 1.253 77 R HN 0.616 nan 8.270 nan 0.000 0.516 78 R N -0.382 120.129 120.500 0.018 0.000 2.437 78 R HA 0.130 4.469 4.340 -0.001 0.000 0.257 78 R C 1.267 177.582 176.300 0.025 0.000 0.927 78 R CA 0.647 56.767 56.100 0.033 0.000 1.078 78 R CB 0.972 31.319 30.300 0.079 0.000 1.161 78 R HN 0.446 nan 8.270 nan 0.000 0.529 79 G N 0.857 109.664 108.800 0.011 0.000 2.157 79 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.239 79 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.239 79 G C 0.654 175.554 174.900 0.001 0.000 0.982 79 G CA -0.005 45.098 45.100 0.005 0.000 0.650 79 G HN 0.213 nan 8.290 nan 0.000 0.527 80 L N 0.456 121.677 121.223 -0.003 0.000 2.179 80 L HA 0.207 4.547 4.340 -0.001 0.000 0.208 80 L C 2.980 179.830 176.870 -0.032 0.000 1.096 80 L CA 1.303 56.127 54.840 -0.026 0.000 0.779 80 L CB -0.669 41.365 42.059 -0.042 0.000 0.922 80 L HN 0.282 nan 8.230 nan 0.000 0.443 81 G N 0.276 109.058 108.800 -0.030 0.000 2.421 81 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 81 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 81 G C 1.741 176.639 174.900 -0.003 0.000 1.171 81 G CA 0.669 45.747 45.100 -0.036 0.000 0.775 81 G HN 0.236 nan 8.290 nan 0.000 0.543 82 R N -0.287 120.216 120.500 0.005 0.000 2.083 82 R HA -0.030 4.309 4.340 -0.001 0.000 0.237 82 R C 2.504 178.839 176.300 0.059 0.000 1.137 82 R CA 1.779 57.901 56.100 0.037 0.000 0.951 82 R CB -0.356 29.961 30.300 0.028 0.000 0.851 82 R HN 0.429 nan 8.270 nan 0.000 0.434 83 M N 0.509 120.133 119.600 0.041 0.000 2.117 83 M HA -0.169 4.310 4.480 -0.001 0.000 0.262 83 M C 2.059 178.400 176.300 0.068 0.000 1.065 83 M CA 1.437 56.776 55.300 0.065 0.000 1.114 83 M CB -0.126 32.478 32.600 0.006 0.000 1.361 83 M HN 0.316 nan 8.290 nan 0.000 0.408 84 L N 1.020 122.245 121.223 0.002 0.000 2.012 84 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 84 L C 2.079 179.001 176.870 0.088 0.000 1.073 84 L CA 1.871 56.714 54.840 0.005 0.000 0.748 84 L CB -0.939 41.108 42.059 -0.020 0.000 0.891 84 L HN 0.380 nan 8.230 nan 0.000 0.431 85 L N -0.675 120.603 121.223 0.093 0.000 2.012 85 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 85 L C 2.591 179.543 176.870 0.137 0.000 1.073 85 L CA 1.714 56.630 54.840 0.127 0.000 0.748 85 L CB -0.422 41.731 42.059 0.157 0.000 0.891 85 L HN 0.388 nan 8.230 nan 0.000 0.431 86 E N -1.047 119.236 120.200 0.138 0.000 2.085 86 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 86 E C 2.108 178.772 176.600 0.106 0.000 0.994 86 E CA 1.251 57.720 56.400 0.116 0.000 0.801 86 E CB -0.086 29.683 29.700 0.114 0.000 0.743 86 E HN 0.564 nan 8.360 nan 0.000 0.453 87 H N -0.363 118.722 119.070 0.025 0.000 2.389 87 H HA -0.102 4.453 4.556 -0.001 0.000 0.299 87 H C 2.296 177.637 175.328 0.022 0.000 1.081 87 H CA 0.980 57.039 56.048 0.019 0.000 1.345 87 H CB 0.114 29.886 29.762 0.017 0.000 1.393 87 H HN 0.122 nan 8.280 nan 0.000 0.520 88 L N 1.067 122.382 121.223 0.153 0.000 2.056 88 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 88 L C 2.179 179.083 176.870 0.055 0.000 1.078 88 L CA 1.276 56.175 54.840 0.098 0.000 0.749 88 L CB -0.603 41.516 42.059 0.100 0.000 0.901 88 L HN 0.117 nan 8.230 nan 0.000 0.433 89 I N -0.224 120.376 120.570 0.050 0.000 2.179 89 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 89 I C 2.083 178.192 176.117 -0.014 0.000 1.088 89 I CA 1.420 62.727 61.300 0.012 0.000 1.357 89 I CB -0.557 37.448 38.000 0.009 0.000 1.051 89 I HN 0.277 nan 8.210 nan 0.000 0.409 90 D N 0.464 120.848 120.400 -0.027 0.000 2.116 90 D HA -0.259 4.381 4.640 -0.001 0.000 0.193 90 D C 2.048 178.320 176.300 -0.047 0.000 0.998 90 D CA 1.456 55.424 54.000 -0.055 0.000 0.836 90 D CB -0.215 40.518 40.800 -0.112 0.000 0.951 90 D HN 0.318 nan 8.370 nan 0.000 0.449 91 E N 0.297 120.483 120.200 -0.024 0.000 2.106 91 E HA -0.066 4.283 4.350 -0.001 0.000 0.192 91 E C 2.164 178.753 176.600 -0.018 0.000 0.984 91 E CA 0.607 56.996 56.400 -0.019 0.000 0.806 91 E CB -0.349 29.361 29.700 0.015 0.000 0.750 91 E HN 0.258 nan 8.360 nan 0.000 0.458 92 L N 0.730 121.949 121.223 -0.007 0.000 2.083 92 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 92 L C 2.703 179.567 176.870 -0.010 0.000 1.083 92 L CA 1.469 56.305 54.840 -0.007 0.000 0.752 92 L CB -0.547 41.506 42.059 -0.009 0.000 0.899 92 L HN 0.255 nan 8.230 nan 0.000 0.433 93 E N 0.401 120.593 120.200 -0.014 0.000 2.047 93 E HA -0.222 4.128 4.350 -0.001 0.000 0.191 93 E C 2.136 178.749 176.600 0.022 0.000 0.987 93 E CA 2.039 58.445 56.400 0.011 0.000 0.799 93 E CB -0.097 29.611 29.700 0.014 0.000 0.752 93 E HN 0.513 nan 8.360 nan 0.000 0.449 94 T N -1.476 113.035 114.554 -0.071 0.000 2.977 94 T HA -0.080 4.270 4.350 -0.001 0.000 0.271 94 T C 1.778 176.427 174.700 -0.086 0.000 1.105 94 T CA 0.930 62.903 62.100 -0.212 0.000 1.116 94 T CB -0.262 68.442 68.868 -0.274 0.000 0.878 94 T HN 0.102 nan 8.240 nan 0.000 0.509 95 R N 0.299 120.783 120.500 -0.026 0.000 2.317 95 R HA 0.376 4.715 4.340 -0.001 0.000 0.208 95 R C 1.673 177.988 176.300 0.025 0.000 0.914 95 R CA 0.428 56.528 56.100 -0.001 0.000 1.060 95 R CB 0.214 30.513 30.300 -0.002 0.000 1.015 95 R HN 0.557 nan 8.270 nan 0.000 0.498 96 G N 0.455 109.281 108.800 0.044 0.000 2.134 96 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.209 96 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.209 96 G C -0.097 174.817 174.900 0.022 0.000 0.993 96 G CA -0.345 44.784 45.100 0.049 0.000 0.669 96 G HN 0.108 nan 8.290 nan 0.000 0.519 97 V N 1.605 121.526 119.914 0.012 0.000 2.432 97 V HA 0.406 4.525 4.120 -0.001 0.000 0.271 97 V C 1.709 177.791 176.094 -0.020 0.000 1.046 97 V CA 0.307 62.607 62.300 -0.001 0.000 0.945 97 V CB 1.510 33.330 31.823 -0.005 0.000 0.992 97 V HN 0.907 nan 8.190 nan 0.000 0.471 98 V N 2.025 121.924 119.914 -0.024 0.000 3.590 98 V HA 0.336 4.455 4.120 -0.001 0.000 0.265 98 V C 0.573 176.604 176.094 -0.105 0.000 1.239 98 V CA 0.535 62.804 62.300 -0.052 0.000 1.117 98 V CB 0.275 32.077 31.823 -0.035 0.000 0.818 98 V HN 0.788 nan 8.190 nan 0.000 0.451 99 T N 2.444 116.935 114.554 -0.105 0.000 3.071 99 T HA 0.590 4.939 4.350 -0.001 0.000 0.311 99 T C -1.352 173.224 174.700 -0.207 0.000 1.042 99 T CA -0.146 61.812 62.100 -0.236 0.000 1.028 99 T CB 2.209 70.911 68.868 -0.276 0.000 1.068 99 T HN 0.210 nan 8.240 nan 0.000 0.451 100 L N 3.579 124.620 121.223 -0.304 0.000 2.272 100 L HA 0.741 5.080 4.340 -0.001 0.000 0.289 100 L C -1.524 175.247 176.870 -0.166 0.000 1.032 100 L CA -0.429 54.321 54.840 -0.150 0.000 0.810 100 L CB 0.327 42.325 42.059 -0.100 0.000 1.205 100 L HN 0.686 nan 8.230 nan 0.000 0.422 101 W N 6.215 127.521 121.300 0.011 0.000 2.578 101 W HA 0.699 5.358 4.660 -0.001 0.000 0.353 101 W C -0.775 175.747 176.519 0.004 0.000 1.088 101 W CA -0.520 56.845 57.345 0.034 0.000 1.235 101 W CB 1.575 31.016 29.460 -0.030 0.000 1.362 101 W HN 0.469 nan 8.180 nan 0.000 0.592 102 L N -1.065 120.315 121.223 0.261 0.000 2.775 102 L HA 0.656 4.995 4.340 -0.001 0.000 0.263 102 L C -1.281 175.663 176.870 0.123 0.000 1.017 102 L CA -1.555 53.330 54.840 0.074 0.000 0.891 102 L CB 1.505 43.422 42.059 -0.237 0.000 1.482 102 L HN 0.574 nan 8.230 nan 0.000 0.410 103 E N 0.669 120.969 120.200 0.167 0.000 2.256 103 E HA 0.836 5.185 4.350 -0.001 0.000 0.267 103 E C -1.370 175.407 176.600 0.295 0.000 0.892 103 E CA -1.261 55.270 56.400 0.218 0.000 0.775 103 E CB 3.210 33.039 29.700 0.216 0.000 1.207 103 E HN 0.615 nan 8.360 nan 0.000 0.420 104 V N 1.336 121.442 119.914 0.321 0.000 2.971 104 V HA 0.393 4.512 4.120 -0.001 0.000 0.309 104 V C -1.088 175.202 176.094 0.326 0.000 1.130 104 V CA -0.901 61.576 62.300 0.294 0.000 0.964 104 V CB 2.117 34.109 31.823 0.282 0.000 1.029 104 V HN 0.682 nan 8.190 nan 0.000 0.427 105 R N 3.408 123.982 120.500 0.124 0.000 2.538 105 R HA 0.280 4.619 4.340 -0.001 0.000 0.282 105 R C 1.416 177.809 176.300 0.155 0.000 1.009 105 R CA 0.616 56.784 56.100 0.114 0.000 1.063 105 R CB 0.824 31.087 30.300 -0.062 0.000 0.945 105 R HN 0.954 nan 8.270 nan 0.000 0.414 106 A N 2.084 125.016 122.820 0.187 0.000 2.131 106 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 106 A C 1.833 179.472 177.584 0.091 0.000 1.158 106 A CA 1.903 54.020 52.037 0.133 0.000 0.665 106 A CB -0.259 18.819 19.000 0.129 0.000 0.795 106 A HN 0.789 nan 8.150 nan 0.000 0.460 107 S N -0.985 114.765 115.700 0.085 0.000 2.535 107 S HA 0.053 4.523 4.470 -0.001 0.000 0.214 107 S C 0.747 175.366 174.600 0.033 0.000 0.980 107 S CA 0.049 58.284 58.200 0.059 0.000 0.907 107 S CB -0.387 62.856 63.200 0.072 0.000 0.790 107 S HN 0.393 nan 8.310 nan 0.000 0.510 108 N N 2.571 121.287 118.700 0.026 0.000 2.892 108 N HA 0.306 5.045 4.740 -0.001 0.000 0.300 108 N C 1.224 176.706 175.510 -0.046 0.000 1.211 108 N CA 0.448 53.487 53.050 -0.019 0.000 1.158 108 N CB 0.182 38.652 38.487 -0.028 0.000 1.455 108 N HN 0.449 nan 8.380 nan 0.000 0.524 109 A N 2.825 125.621 122.820 -0.040 0.000 1.903 109 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 109 A C 2.181 179.708 177.584 -0.095 0.000 1.191 109 A CA 2.172 54.179 52.037 -0.050 0.000 0.638 109 A CB -0.813 18.165 19.000 -0.037 0.000 0.823 109 A HN 0.611 nan 8.150 nan 0.000 0.451 110 A N -0.671 122.077 122.820 -0.121 0.000 1.897 110 A HA 0.246 4.566 4.320 -0.001 0.000 0.215 110 A C 2.530 179.955 177.584 -0.266 0.000 1.181 110 A CA 2.007 53.948 52.037 -0.160 0.000 0.620 110 A CB -1.027 17.884 19.000 -0.147 0.000 0.821 110 A HN 1.123 nan 8.150 nan 0.000 0.443 111 A N 0.047 122.673 122.820 -0.323 0.000 1.877 111 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 111 A C 2.102 179.181 177.584 -0.841 0.000 1.186 111 A CA 1.540 53.195 52.037 -0.636 0.000 0.620 111 A CB -0.645 18.093 19.000 -0.438 0.000 0.822 111 A HN 0.479 nan 8.150 nan 0.000 0.443 112 I N -0.204 120.153 120.570 -0.354 0.000 2.286 112 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 112 I C 2.910 178.939 176.117 -0.148 0.000 1.115 112 I CA 1.044 62.256 61.300 -0.147 0.000 1.392 112 I CB -0.249 37.744 38.000 -0.013 0.000 1.065 112 I HN 0.365 nan 8.210 nan 0.000 0.418 113 A N 0.613 123.333 122.820 -0.167 0.000 1.898 113 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 113 A C 2.244 179.758 177.584 -0.116 0.000 1.181 113 A CA 1.373 53.348 52.037 -0.103 0.000 0.620 113 A CB -0.733 18.215 19.000 -0.086 0.000 0.819 113 A HN 0.393 nan 8.150 nan 0.000 0.442 114 L N -1.095 119.985 121.223 -0.238 0.000 1.989 114 L HA -0.184 4.155 4.340 -0.001 0.000 0.211 114 L C 2.334 179.176 176.870 -0.046 0.000 1.071 114 L CA 2.135 56.859 54.840 -0.193 0.000 0.749 114 L CB -0.875 40.988 42.059 -0.327 0.000 0.890 114 L HN 0.446 nan 8.230 nan 0.000 0.431 115 Y N 0.566 120.820 120.300 -0.078 0.000 2.145 115 Y HA -0.194 4.355 4.550 -0.001 0.000 0.286 115 Y C 2.652 178.644 175.900 0.153 0.000 1.145 115 Y CA 1.464 59.505 58.100 -0.099 0.000 1.148 115 Y CB -1.185 37.002 38.460 -0.456 0.000 0.981 115 Y HN 0.352 nan 8.280 nan 0.000 0.507 116 E N -0.105 120.227 120.200 0.220 0.000 2.085 116 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 116 E C 2.356 179.041 176.600 0.141 0.000 0.994 116 E CA 1.784 58.287 56.400 0.172 0.000 0.801 116 E CB -0.274 29.482 29.700 0.093 0.000 0.743 116 E HN 0.481 nan 8.360 nan 0.000 0.453 117 S N 0.507 116.270 115.700 0.104 0.000 2.447 117 S HA -0.079 4.390 4.470 -0.001 0.000 0.233 117 S C 1.860 176.521 174.600 0.101 0.000 1.006 117 S CA 0.639 58.885 58.200 0.076 0.000 0.957 117 S CB -0.162 63.062 63.200 0.040 0.000 0.773 117 S HN 0.194 nan 8.310 nan 0.000 0.507 118 L N 0.563 121.894 121.223 0.179 0.000 2.558 118 L HA 0.320 4.659 4.340 -0.001 0.000 0.225 118 L C 1.771 178.706 176.870 0.109 0.000 1.128 118 L CA 0.469 55.416 54.840 0.178 0.000 0.868 118 L CB -0.197 42.041 42.059 0.299 0.000 1.006 118 L HN 0.648 nan 8.230 nan 0.000 0.454 119 G N -0.826 108.047 108.800 0.122 0.000 2.148 119 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.203 119 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.203 119 G C 0.044 174.921 174.900 -0.039 0.000 0.993 119 G CA -0.727 44.379 45.100 0.010 0.000 0.661 119 G HN 0.072 nan 8.290 nan 0.000 0.518 120 F N 1.727 121.674 119.950 -0.005 0.000 2.529 120 F HA 0.386 4.913 4.527 -0.001 0.000 0.365 120 F C 0.907 176.690 175.800 -0.027 0.000 1.102 120 F CA -0.083 57.896 58.000 -0.036 0.000 1.271 120 F CB 0.618 39.617 39.000 -0.002 0.000 1.120 120 F HN -0.021 nan 8.300 nan 0.000 0.579 121 N N 2.344 121.092 118.700 0.080 0.000 2.362 121 N HA 0.095 4.835 4.740 -0.001 0.000 0.298 121 N C -0.668 174.885 175.510 0.073 0.000 1.048 121 N CA -0.690 52.389 53.050 0.048 0.000 0.858 121 N CB 1.600 40.069 38.487 -0.030 0.000 1.218 121 N HN 0.635 nan 8.380 nan 0.000 0.488 122 E N 1.191 121.441 120.200 0.083 0.000 2.465 122 E HA 0.130 4.479 4.350 -0.001 0.000 0.260 122 E C 0.028 176.672 176.600 0.074 0.000 0.980 122 E CA -0.146 56.308 56.400 0.089 0.000 0.927 122 E CB 0.599 30.348 29.700 0.080 0.000 0.934 122 E HN 0.658 nan 8.360 nan 0.000 0.459 123 A N 4.079 126.962 122.820 0.106 0.000 1.969 123 A HA 0.196 4.515 4.320 -0.001 0.000 0.205 123 A C 0.815 178.468 177.584 0.116 0.000 1.364 123 A CA 0.710 52.823 52.037 0.127 0.000 0.756 123 A CB 0.665 19.812 19.000 0.245 0.000 0.988 123 A HN 0.598 nan 8.150 nan 0.000 0.490 124 T N -0.490 114.132 114.554 0.115 0.000 2.840 124 T HA 0.525 4.875 4.350 -0.001 0.000 0.317 124 T C -2.029 172.703 174.700 0.053 0.000 1.401 124 T CA -0.356 61.788 62.100 0.074 0.000 1.028 124 T CB 1.045 69.952 68.868 0.065 0.000 1.317 124 T HN 0.073 nan 8.240 nan 0.000 0.495 125 I N 2.806 123.394 120.570 0.030 0.000 2.406 125 I HA 0.474 4.643 4.170 -0.001 0.000 0.290 125 I C 0.200 176.310 176.117 -0.011 0.000 0.999 125 I CA -0.673 60.641 61.300 0.024 0.000 1.124 125 I CB 1.834 39.858 38.000 0.040 0.000 1.289 125 I HN 0.537 nan 8.210 nan 0.000 0.441 126 R N 5.510 125.983 120.500 -0.046 0.000 2.233 126 R HA 0.355 4.695 4.340 -0.001 0.000 0.334 126 R C -0.201 176.104 176.300 0.008 0.000 1.037 126 R CA -0.729 55.328 56.100 -0.073 0.000 0.920 126 R CB 0.848 30.994 30.300 -0.257 0.000 1.137 126 R HN 0.502 nan 8.270 nan 0.000 0.492 127 R N 2.554 123.067 120.500 0.022 0.000 2.489 127 R HA -0.007 4.332 4.340 -0.001 0.000 0.287 127 R C 0.201 176.527 176.300 0.044 0.000 1.053 127 R CA 0.089 56.214 56.100 0.041 0.000 1.036 127 R CB 0.283 30.599 30.300 0.027 0.000 0.966 127 R HN 0.639 nan 8.270 nan 0.000 0.432 128 N N 1.676 120.417 118.700 0.067 0.000 2.710 128 N HA -0.291 4.448 4.740 -0.001 0.000 0.249 128 N C -0.092 175.419 175.510 0.002 0.000 1.059 128 N CA 1.014 54.092 53.050 0.046 0.000 0.720 128 N CB -1.248 37.208 38.487 -0.052 0.000 0.983 128 N HN 0.644 nan 8.380 nan 0.000 0.544 129 Y N -0.347 119.892 120.300 -0.101 0.000 2.420 129 Y HA 0.040 4.590 4.550 -0.001 0.000 0.292 129 Y C 0.180 175.970 175.900 -0.182 0.000 1.119 129 Y CA 0.946 58.923 58.100 -0.205 0.000 1.229 129 Y CB 0.253 38.510 38.460 -0.338 0.000 1.026 129 Y HN 0.153 nan 8.280 nan 0.000 0.554 130 Y N 2.092 122.443 120.300 0.084 0.000 2.330 130 Y HA 0.401 4.950 4.550 -0.001 0.000 0.336 130 Y C -2.254 173.635 175.900 -0.018 0.000 1.036 130 Y CA -3.818 54.273 58.100 -0.015 0.000 1.125 130 Y CB 0.566 39.047 38.460 0.036 0.000 1.194 130 Y HN -0.037 nan 8.280 nan 0.000 0.469 131 P HA 0.226 nan 4.420 nan 0.000 0.279 131 P C -0.168 176.873 177.300 -0.432 0.000 1.239 131 P CA -0.318 62.688 63.100 -0.157 0.000 0.789 131 P CB 1.195 32.824 31.700 -0.118 0.000 0.933 132 T N -1.015 113.312 114.554 -0.378 0.000 2.735 132 T HA 0.630 4.979 4.350 -0.001 0.000 0.262 132 T C 1.308 175.976 174.700 -0.054 0.000 0.955 132 T CA -0.095 61.808 62.100 -0.328 0.000 1.022 132 T CB 0.186 68.994 68.868 -0.100 0.000 1.455 132 T HN 0.155 nan 8.240 nan 0.000 0.583 133 A N 0.652 123.560 122.820 0.146 0.000 1.873 133 A HA -0.045 4.274 4.320 -0.001 0.000 0.215 133 A C 2.414 180.013 177.584 0.026 0.000 1.186 133 A CA 1.740 53.851 52.037 0.124 0.000 0.616 133 A CB -0.893 18.188 19.000 0.136 0.000 0.823 133 A HN 0.869 nan 8.150 nan 0.000 0.442 134 Q N -1.730 118.071 119.800 0.002 0.000 2.442 134 Q HA 0.315 4.655 4.340 -0.001 0.000 0.228 134 Q C 1.162 177.120 176.000 -0.071 0.000 0.902 134 Q CA 1.232 57.023 55.803 -0.020 0.000 0.933 134 Q CB 0.095 28.837 28.738 0.006 0.000 1.071 134 Q HN 0.457 nan 8.270 nan 0.000 0.562 135 G N -0.020 108.712 108.800 -0.112 0.000 3.418 135 G HA2 0.406 4.365 3.960 -0.001 0.000 0.179 135 G HA3 0.406 4.365 3.960 -0.001 0.000 0.179 135 G C -0.729 173.924 174.900 -0.413 0.000 1.212 135 G CA -0.456 44.536 45.100 -0.181 0.000 0.935 135 G HN 0.226 nan 8.290 nan 0.000 0.716 136 H N -0.392 118.683 119.070 0.008 0.000 2.949 136 H HA 0.644 5.199 4.556 -0.001 0.000 0.356 136 H C -1.260 174.091 175.328 0.039 0.000 1.212 136 H CA -0.393 55.660 56.048 0.009 0.000 1.136 136 H CB 2.756 32.524 29.762 0.010 0.000 1.869 136 H HN 0.430 nan 8.280 nan 0.000 0.556 137 E N 0.836 121.167 120.200 0.218 0.000 2.340 137 E HA 0.172 4.521 4.350 -0.001 0.000 0.273 137 E C -1.280 175.467 176.600 0.244 0.000 0.891 137 E CA -0.857 55.659 56.400 0.194 0.000 0.757 137 E CB 2.194 31.998 29.700 0.173 0.000 1.231 137 E HN 0.460 nan 8.360 nan 0.000 0.439 138 D N 1.038 121.560 120.400 0.204 0.000 2.362 138 D HA 0.285 4.924 4.640 -0.001 0.000 0.242 138 D C -0.568 175.913 176.300 0.301 0.000 1.132 138 D CA 0.060 54.177 54.000 0.195 0.000 0.907 138 D CB 1.179 42.059 40.800 0.133 0.000 1.195 138 D HN 0.386 nan 8.370 nan 0.000 0.429 139 A N 2.056 125.002 122.820 0.210 0.000 2.276 139 A HA 0.508 4.827 4.320 -0.001 0.000 0.316 139 A C 0.031 177.699 177.584 0.141 0.000 1.229 139 A CA -0.645 51.530 52.037 0.230 0.000 0.851 139 A CB 0.181 19.080 19.000 -0.169 0.000 1.165 139 A HN 0.518 nan 8.150 nan 0.000 0.513 140 I N 3.562 124.251 120.570 0.199 0.000 2.315 140 I HA 0.245 4.415 4.170 -0.001 0.000 0.291 140 I C -0.383 175.816 176.117 0.138 0.000 1.006 140 I CA -0.112 61.273 61.300 0.142 0.000 1.265 140 I CB 1.119 39.206 38.000 0.145 0.000 1.387 140 I HN 0.503 nan 8.210 nan 0.000 0.475 141 I N 7.343 127.981 120.570 0.113 0.000 2.325 141 I HA 0.305 4.475 4.170 -0.001 0.000 0.291 141 I C -0.026 176.210 176.117 0.198 0.000 1.019 141 I CA 0.056 61.450 61.300 0.158 0.000 1.302 141 I CB 0.712 38.795 38.000 0.138 0.000 1.401 141 I HN 0.470 nan 8.210 nan 0.000 0.485 142 M N 5.640 125.362 119.600 0.203 0.000 2.535 142 M HA 0.699 5.178 4.480 -0.001 0.000 0.314 142 M C -0.624 175.779 176.300 0.173 0.000 1.153 142 M CA -0.608 54.804 55.300 0.187 0.000 0.924 142 M CB 2.424 35.124 32.600 0.167 0.000 1.710 142 M HN 0.591 nan 8.290 nan 0.000 0.451 143 A N 2.515 125.296 122.820 -0.064 0.000 2.343 143 A HA 0.818 5.137 4.320 -0.001 0.000 0.316 143 A C -1.638 175.630 177.584 -0.527 0.000 1.104 143 A CA -0.637 51.076 52.037 -0.541 0.000 0.768 143 A CB 1.263 19.573 19.000 -1.150 0.000 1.213 143 A HN 0.782 nan 8.150 nan 0.000 0.456 144 L N 4.372 125.086 121.223 -0.848 0.000 2.280 144 L HA 0.630 4.969 4.340 -0.001 0.000 0.287 144 L C -2.525 173.990 176.870 -0.593 0.000 1.023 144 L CA -1.928 52.334 54.840 -0.964 0.000 0.819 144 L CB 1.412 42.414 42.059 -1.761 0.000 1.212 144 L HN 0.353 nan 8.230 nan 0.000 0.420 145 P HA 0.265 nan 4.420 nan 0.000 0.276 145 P C -0.918 176.237 177.300 -0.241 0.000 1.235 145 P CA 0.299 63.226 63.100 -0.288 0.000 0.772 145 P CB 0.593 32.166 31.700 -0.211 0.000 0.871 146 I N 2.123 122.581 120.570 -0.187 0.000 2.390 146 I HA 0.179 4.349 4.170 -0.001 0.000 0.283 146 I C 0.673 176.735 176.117 -0.091 0.000 1.016 146 I CA -0.610 60.608 61.300 -0.137 0.000 1.151 146 I CB 1.279 39.208 38.000 -0.119 0.000 1.293 146 I HN 0.293 nan 8.210 nan 0.000 0.458 147 S N 6.093 121.746 115.700 -0.077 0.000 2.584 147 S HA 0.566 5.036 4.470 -0.001 0.000 0.273 147 S C -0.115 174.462 174.600 -0.037 0.000 1.311 147 S CA -0.847 57.319 58.200 -0.058 0.000 1.034 147 S CB 1.300 64.466 63.200 -0.056 0.000 0.939 147 S HN 0.519 nan 8.310 nan 0.000 0.513 148 M N 2.533 122.112 119.600 -0.035 0.000 2.228 148 M HA 0.245 4.724 4.480 -0.001 0.000 0.351 148 M C 0.265 176.544 176.300 -0.036 0.000 1.233 148 M CA 0.376 55.658 55.300 -0.030 0.000 1.129 148 M CB 0.514 33.083 32.600 -0.052 0.000 1.604 148 M HN 0.673 nan 8.290 nan 0.000 0.457 149 K N 2.396 122.788 120.400 -0.013 0.000 2.211 149 K HA 0.633 4.952 4.320 -0.001 0.000 0.237 149 K C -0.870 175.639 176.600 -0.151 0.000 1.002 149 K CA -0.927 55.348 56.287 -0.019 0.000 0.885 149 K CB 1.377 33.920 32.500 0.071 0.000 1.136 149 K HN 0.543 nan 8.250 nan 0.000 0.448 150 L N 1.700 122.865 121.223 -0.096 0.000 2.452 150 L HA 0.178 4.517 4.340 -0.001 0.000 0.267 150 L C 0.304 177.186 176.870 0.021 0.000 1.188 150 L CA 0.173 54.934 54.840 -0.132 0.000 0.821 150 L CB 0.253 42.282 42.059 -0.051 0.000 1.102 150 L HN 0.590 nan 8.230 nan 0.000 0.470 151 H N 0.000 119.062 119.070 -0.013 0.000 2.539 151 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 151 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 151 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 151 H HN 0.000 nan 8.280 nan 0.000 0.496