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 3sdp_1_A DATA FIRST_RESID 5 DATA SEQUENCE PPLPYAHDAL QPHISKETLE YHHDKHHNTY VVNLNNLVPG TPEFEGKTLE DATA SEQUENCE EIVKSSSGGI FNNAAQVWNH TFYWNCLSPD AGGQPTGALA DAINAAFGSF DATA SEQUENCE DKFKEEFTKT SVGTFGSGWA WLVKADGSLA LCSTIGAGAP LTSGDTPLLT DATA SEQUENCE CDVWEHAYYI DYRNLRPKYV EAFWNLVNWA FVAEEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.241 177.300 -0.098 0.000 1.155 5 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 5 P CB 0.000 31.674 31.700 -0.044 0.000 0.726 6 P HA 0.477 nan 4.420 nan 0.000 0.296 6 P C -0.216 176.863 177.300 -0.370 0.000 1.306 6 P CA -0.426 62.569 63.100 -0.174 0.000 0.818 6 P CB 2.662 34.265 31.700 -0.162 0.000 0.969 7 L N 2.056 123.175 121.223 -0.174 0.000 3.515 7 L HA 0.265 4.605 4.340 0.000 0.000 0.322 7 L C -2.155 174.860 176.870 0.242 0.000 1.225 7 L CA -0.481 54.255 54.840 -0.174 0.000 1.104 7 L CB 0.876 42.867 42.059 -0.113 0.000 1.506 7 L HN 0.387 nan 8.230 nan 0.000 0.624 8 P HA 0.449 nan 4.420 nan 0.000 0.290 8 P C -1.894 175.869 177.300 0.771 0.000 1.302 8 P CA -0.462 62.927 63.100 0.482 0.000 0.893 8 P CB 1.901 33.837 31.700 0.392 0.000 1.272 9 Y N -1.498 119.036 120.300 0.389 0.000 2.521 9 Y HA 0.465 5.015 4.550 0.000 0.000 0.332 9 Y C 0.832 176.514 175.900 -0.363 0.000 1.121 9 Y CA -0.833 57.346 58.100 0.131 0.000 1.037 9 Y CB 1.514 39.839 38.460 -0.224 0.000 1.330 9 Y HN 0.488 nan 8.280 nan 0.000 0.452 10 A N 3.731 125.927 122.820 -1.040 0.000 2.019 10 A HA 0.005 4.325 4.320 0.000 0.000 0.219 10 A C 0.622 177.748 177.584 -0.763 0.000 1.164 10 A CA 2.214 53.625 52.037 -1.044 0.000 0.644 10 A CB -0.724 17.637 19.000 -1.065 0.000 0.805 10 A HN 0.845 nan 8.150 nan 0.000 0.449 11 H N -3.257 115.400 119.070 -0.687 0.000 3.870 11 H HA 0.560 5.116 4.556 0.000 0.000 0.354 11 H C -1.500 173.611 175.328 -0.362 0.000 1.614 11 H CA -0.550 55.218 56.048 -0.467 0.000 1.119 11 H CB -0.051 29.442 29.762 -0.448 0.000 1.548 11 H HN 0.113 nan 8.280 nan 0.000 0.751 12 D N -0.604 119.775 120.400 -0.034 0.000 2.340 12 D HA 0.510 5.150 4.640 0.000 0.000 0.243 12 D C -0.412 176.024 176.300 0.227 0.000 0.988 12 D CA -0.411 53.640 54.000 0.086 0.000 0.959 12 D CB 1.876 42.704 40.800 0.048 0.000 1.226 12 D HN 0.774 nan 8.370 nan 0.000 0.509 13 A N 2.400 125.381 122.820 0.268 0.000 2.553 13 A HA 0.128 4.448 4.320 0.000 0.000 0.258 13 A C 1.086 178.765 177.584 0.159 0.000 1.069 13 A CA 0.001 52.193 52.037 0.257 0.000 0.767 13 A CB -0.661 18.406 19.000 0.112 0.000 0.997 13 A HN 0.712 nan 8.150 nan 0.000 0.512 14 L N 1.265 122.585 121.223 0.161 0.000 3.130 14 L HA -0.319 4.021 4.340 0.000 0.000 0.229 14 L C 2.097 178.986 176.870 0.033 0.000 1.932 14 L CA 2.882 57.764 54.840 0.070 0.000 1.288 14 L CB -0.097 42.007 42.059 0.074 0.000 1.548 14 L HN 1.045 nan 8.230 nan 0.000 0.456 15 Q N -3.597 116.219 119.800 0.026 0.000 6.070 15 Q HA -0.049 4.291 4.340 0.000 0.000 0.312 15 Q C -1.731 174.256 176.000 -0.022 0.000 0.804 15 Q CA 0.414 56.217 55.803 -0.001 0.000 0.725 15 Q CB -0.920 27.808 28.738 -0.016 0.000 0.651 15 Q HN 0.509 nan 8.270 nan 0.000 0.691 16 P HA 0.188 nan 4.420 nan 0.000 0.239 16 P C 0.606 177.735 177.300 -0.285 0.000 1.188 16 P CA 1.029 64.012 63.100 -0.195 0.000 0.794 16 P CB 0.134 31.644 31.700 -0.317 0.000 0.937 17 H N -2.037 117.054 119.070 0.035 0.000 3.436 17 H HA 0.379 4.935 4.556 0.000 0.000 0.244 17 H C 0.420 175.803 175.328 0.090 0.000 1.009 17 H CA 0.054 56.138 56.048 0.060 0.000 1.129 17 H CB 1.590 31.387 29.762 0.057 0.000 1.473 17 H HN 0.071 nan 8.280 nan 0.000 0.510 18 I N 2.138 122.838 120.570 0.218 0.000 2.503 18 I HA 0.127 4.298 4.170 0.000 0.000 0.282 18 I C 0.195 176.402 176.117 0.149 0.000 1.059 18 I CA -0.307 61.114 61.300 0.201 0.000 1.081 18 I CB 2.072 40.210 38.000 0.230 0.000 1.210 18 I HN -0.033 nan 8.210 nan 0.000 0.450 19 S N 4.340 120.115 115.700 0.125 0.000 2.954 19 S HA -0.080 4.390 4.470 0.000 0.000 0.255 19 S C 1.247 175.898 174.600 0.086 0.000 1.459 19 S CA 0.151 58.398 58.200 0.078 0.000 1.009 19 S CB 0.602 63.829 63.200 0.045 0.000 0.900 19 S HN 0.656 nan 8.310 nan 0.000 0.544 20 K N 0.452 120.879 120.400 0.044 0.000 2.308 20 K HA 0.012 4.332 4.320 0.000 0.000 0.197 20 K C 0.994 177.607 176.600 0.020 0.000 1.049 20 K CA 0.578 56.887 56.287 0.037 0.000 0.991 20 K CB 0.059 32.566 32.500 0.013 0.000 0.836 20 K HN 0.716 nan 8.250 nan 0.000 0.500 21 E N -0.512 119.700 120.200 0.020 0.000 2.370 21 E HA 0.079 4.429 4.350 0.000 0.000 0.194 21 E C 0.457 177.194 176.600 0.229 0.000 1.057 21 E CA 0.064 56.512 56.400 0.080 0.000 1.011 21 E CB 0.913 30.662 29.700 0.081 0.000 1.132 21 E HN -0.080 nan 8.360 nan 0.000 0.450 22 T N 0.161 114.826 114.554 0.185 0.000 3.087 22 T HA 0.150 4.500 4.350 0.000 0.000 0.237 22 T C 1.486 176.358 174.700 0.286 0.000 0.990 22 T CA 0.031 62.290 62.100 0.265 0.000 1.160 22 T CB 0.013 69.039 68.868 0.263 0.000 0.923 22 T HN 0.148 nan 8.240 nan 0.000 0.442 23 L N 1.083 122.431 121.223 0.208 0.000 2.376 23 L HA 0.048 4.388 4.340 0.000 0.000 0.219 23 L C 2.385 179.255 176.870 -0.000 0.000 1.133 23 L CA 0.936 55.864 54.840 0.146 0.000 0.816 23 L CB -0.374 41.827 42.059 0.237 0.000 0.933 23 L HN 0.206 nan 8.230 nan 0.000 0.449 24 E N -0.200 119.977 120.200 -0.039 0.000 2.014 24 E HA -0.148 4.202 4.350 0.000 0.000 0.190 24 E C 2.012 178.480 176.600 -0.221 0.000 0.980 24 E CA 1.494 57.765 56.400 -0.214 0.000 0.807 24 E CB -0.269 29.144 29.700 -0.478 0.000 0.770 24 E HN 0.308 nan 8.360 nan 0.000 0.451 25 Y N -0.490 119.824 120.300 0.024 0.000 2.200 25 Y HA -0.141 4.409 4.550 0.000 0.000 0.290 25 Y C 2.495 178.395 175.900 0.001 0.000 1.137 25 Y CA 1.805 59.903 58.100 -0.004 0.000 1.163 25 Y CB -0.647 37.813 38.460 -0.000 0.000 0.988 25 Y HN 0.314 nan 8.280 nan 0.000 0.518 26 H N -1.718 117.418 119.070 0.111 0.000 2.389 26 H HA -0.203 4.353 4.556 0.000 0.000 0.299 26 H C 1.969 177.282 175.328 -0.025 0.000 1.081 26 H CA 1.365 57.436 56.048 0.039 0.000 1.345 26 H CB 0.053 29.939 29.762 0.207 0.000 1.393 26 H HN 0.441 nan 8.280 nan 0.000 0.520 27 H N -0.580 118.457 119.070 -0.054 0.000 2.529 27 H HA -0.026 4.530 4.556 0.000 0.000 0.277 27 H C 1.151 176.274 175.328 -0.341 0.000 0.999 27 H CA 1.569 57.434 56.048 -0.305 0.000 1.256 27 H CB 0.291 29.697 29.762 -0.595 0.000 1.402 27 H HN 0.363 nan 8.280 nan 0.000 0.566 28 D N -1.428 118.833 120.400 -0.232 0.000 2.407 28 D HA 0.039 4.679 4.640 0.000 0.000 0.208 28 D C 1.806 177.973 176.300 -0.221 0.000 1.083 28 D CA 0.009 53.889 54.000 -0.200 0.000 0.844 28 D CB 0.396 41.129 40.800 -0.112 0.000 0.967 28 D HN 0.110 nan 8.370 nan 0.000 0.506 29 K N -0.126 120.118 120.400 -0.260 0.000 2.057 29 K HA -0.179 4.141 4.320 0.000 0.000 0.206 29 K C 1.923 178.081 176.600 -0.736 0.000 1.050 29 K CA 1.204 57.202 56.287 -0.482 0.000 0.935 29 K CB -0.151 32.011 32.500 -0.562 0.000 0.715 29 K HN 0.085 nan 8.250 nan 0.000 0.439 30 H N 0.183 118.898 119.070 -0.591 0.000 2.253 30 H HA -0.119 4.437 4.556 0.000 0.000 0.296 30 H C 1.285 176.530 175.328 -0.137 0.000 1.074 30 H CA 2.214 58.046 56.048 -0.360 0.000 1.263 30 H CB -0.452 29.054 29.762 -0.427 0.000 1.363 30 H HN 0.286 nan 8.280 nan 0.000 0.489 31 H N 0.083 118.903 119.070 -0.415 0.000 4.640 31 H HA -0.101 4.455 4.556 0.000 0.000 0.284 31 H C 1.992 177.156 175.328 -0.272 0.000 0.999 31 H CA 1.389 57.183 56.048 -0.424 0.000 0.820 31 H CB -1.079 28.407 29.762 -0.460 0.000 2.120 31 H HN 0.665 nan 8.280 nan 0.000 1.457 32 N N -0.399 118.250 118.700 -0.085 0.000 2.586 32 N HA -0.148 4.592 4.740 0.000 0.000 0.191 32 N C 0.936 176.381 175.510 -0.108 0.000 1.085 32 N CA 1.485 54.469 53.050 -0.109 0.000 0.921 32 N CB -0.066 38.364 38.487 -0.095 0.000 0.954 32 N HN 0.186 nan 8.380 nan 0.000 0.448 33 T N -0.617 113.841 114.554 -0.161 0.000 2.925 33 T HA -0.021 4.329 4.350 0.000 0.000 0.245 33 T C 0.321 174.930 174.700 -0.153 0.000 1.025 33 T CA 0.480 62.451 62.100 -0.214 0.000 1.149 33 T CB -0.256 68.402 68.868 -0.350 0.000 0.866 33 T HN 0.201 nan 8.240 nan 0.000 0.437 34 Y N 1.835 122.089 120.300 -0.076 0.000 2.685 34 Y HA 0.323 4.873 4.550 0.000 0.000 0.365 34 Y C 1.499 177.364 175.900 -0.058 0.000 1.113 34 Y CA -1.256 56.810 58.100 -0.056 0.000 1.470 34 Y CB -0.998 37.437 38.460 -0.041 0.000 1.361 34 Y HN 0.017 nan 8.280 nan 0.000 0.490 35 V N -0.763 119.184 119.914 0.055 0.000 3.646 35 V HA -0.065 4.055 4.120 0.000 0.000 0.277 35 V C 1.522 177.620 176.094 0.005 0.000 1.274 35 V CA 0.603 62.904 62.300 0.001 0.000 1.164 35 V CB -0.433 31.365 31.823 -0.042 0.000 0.926 35 V HN 0.329 nan 8.190 nan 0.000 0.442 36 V N 0.849 120.784 119.914 0.035 0.000 2.626 36 V HA -0.191 3.929 4.120 0.000 0.000 0.252 36 V C 2.330 178.405 176.094 -0.033 0.000 1.067 36 V CA 2.113 64.416 62.300 0.006 0.000 1.081 36 V CB -1.006 30.843 31.823 0.043 0.000 0.686 36 V HN 0.725 nan 8.190 nan 0.000 0.468 37 N N 0.977 119.676 118.700 -0.003 0.000 2.013 37 N HA -0.175 4.565 4.740 0.000 0.000 0.195 37 N C 1.649 177.147 175.510 -0.019 0.000 1.051 37 N CA 1.645 54.687 53.050 -0.013 0.000 0.851 37 N CB -0.396 38.106 38.487 0.025 0.000 1.044 37 N HN 0.213 nan 8.380 nan 0.000 0.422 38 L N 1.031 122.251 121.223 -0.006 0.000 2.263 38 L HA -0.130 4.210 4.340 0.000 0.000 0.216 38 L C 1.620 178.479 176.870 -0.017 0.000 1.111 38 L CA 1.313 56.150 54.840 -0.004 0.000 0.773 38 L CB -1.622 40.430 42.059 -0.012 0.000 0.906 38 L HN 0.374 nan 8.230 nan 0.000 0.439 39 N N 0.823 119.500 118.700 -0.039 0.000 2.300 39 N HA -0.071 4.669 4.740 0.000 0.000 0.179 39 N C 0.840 176.306 175.510 -0.073 0.000 1.016 39 N CA 0.742 53.762 53.050 -0.050 0.000 0.876 39 N CB 0.028 38.482 38.487 -0.056 0.000 0.979 39 N HN 0.622 nan 8.380 nan 0.000 0.432 40 N N 0.181 118.805 118.700 -0.126 0.000 2.765 40 N HA 0.135 4.875 4.740 0.000 0.000 0.277 40 N C -0.065 175.363 175.510 -0.137 0.000 1.750 40 N CA -0.108 52.817 53.050 -0.209 0.000 0.827 40 N CB 0.645 38.877 38.487 -0.424 0.000 1.200 40 N HN 0.044 nan 8.380 nan 0.000 0.494 41 L N -0.297 120.953 121.223 0.045 0.000 3.112 41 L HA 0.256 4.596 4.340 0.000 0.000 0.166 41 L C 1.477 178.464 176.870 0.195 0.000 1.170 41 L CA 0.181 55.133 54.840 0.187 0.000 0.854 41 L CB 0.149 42.283 42.059 0.125 0.000 1.424 41 L HN 0.069 nan 8.230 nan 0.000 0.542 42 V N 0.020 120.004 119.914 0.117 0.000 2.436 42 V HA 0.034 4.154 4.120 0.000 0.000 0.240 42 V C -0.775 175.362 176.094 0.072 0.000 1.040 42 V CA 0.665 63.020 62.300 0.092 0.000 1.052 42 V CB -1.183 30.680 31.823 0.066 0.000 0.707 42 V HN 0.141 nan 8.190 nan 0.000 0.469 43 P HA -0.332 nan 4.420 nan 0.000 0.231 43 P C 1.496 178.817 177.300 0.036 0.000 1.032 43 P CA 2.834 65.953 63.100 0.032 0.000 1.048 43 P CB -0.376 31.335 31.700 0.018 0.000 0.731 44 G N -3.965 104.865 108.800 0.050 0.000 2.497 44 G HA2 0.110 4.070 3.960 0.000 0.000 0.210 44 G HA3 0.110 4.070 3.960 0.000 0.000 0.210 44 G C 0.843 175.774 174.900 0.052 0.000 1.177 44 G CA 2.129 47.258 45.100 0.048 0.000 0.822 44 G HN 0.457 nan 8.290 nan 0.000 0.550 45 T N -4.288 110.311 114.554 0.077 0.000 3.700 45 T HA 0.096 4.446 4.350 0.000 0.000 0.316 45 T C -2.247 172.525 174.700 0.120 0.000 0.876 45 T CA 0.320 62.460 62.100 0.067 0.000 1.047 45 T CB -0.677 68.212 68.868 0.035 0.000 1.080 45 T HN 0.304 nan 8.240 nan 0.000 0.646 46 P HA 0.057 nan 4.420 nan 0.000 0.279 46 P C 0.502 177.738 177.300 -0.106 0.000 1.278 46 P CA 0.664 63.846 63.100 0.137 0.000 0.846 46 P CB 0.180 32.141 31.700 0.436 0.000 1.218 47 E N -1.901 117.997 120.200 -0.503 0.000 2.463 47 E HA 0.030 4.380 4.350 0.000 0.000 0.191 47 E C 0.247 176.520 176.600 -0.546 0.000 1.083 47 E CA 0.492 56.577 56.400 -0.526 0.000 0.872 47 E CB -1.073 28.248 29.700 -0.633 0.000 0.966 47 E HN 0.243 nan 8.360 nan 0.000 0.491 48 F N 1.620 121.578 119.950 0.013 0.000 2.660 48 F HA 0.252 4.779 4.527 0.000 0.000 0.302 48 F C 0.101 175.933 175.800 0.054 0.000 1.103 48 F CA -0.569 57.448 58.000 0.029 0.000 1.340 48 F CB -0.085 38.940 39.000 0.042 0.000 1.048 48 F HN -0.053 nan 8.300 nan 0.000 0.551 49 E N 1.200 121.475 120.200 0.124 0.000 2.052 49 E HA 0.472 4.822 4.350 0.000 0.000 0.283 49 E C 0.802 177.443 176.600 0.070 0.000 1.071 49 E CA -0.050 56.408 56.400 0.096 0.000 0.851 49 E CB 0.478 30.213 29.700 0.058 0.000 1.066 49 E HN 0.370 nan 8.360 nan 0.000 0.396 50 G N 3.063 111.914 108.800 0.085 0.000 2.660 50 G HA2 -0.213 3.747 3.960 0.000 0.000 0.247 50 G HA3 -0.213 3.747 3.960 0.000 0.000 0.247 50 G C -0.983 173.970 174.900 0.089 0.000 1.328 50 G CA -0.625 44.515 45.100 0.067 0.000 0.884 50 G HN 0.511 nan 8.290 nan 0.000 0.531 51 K N -1.016 119.428 120.400 0.072 0.000 4.005 51 K HA -0.041 4.279 4.320 0.000 0.000 0.970 51 K C 0.035 176.684 176.600 0.082 0.000 1.537 51 K CA 0.465 56.800 56.287 0.080 0.000 1.265 51 K CB -1.292 31.282 32.500 0.122 0.000 3.073 51 K HN 0.995 nan 8.250 nan 0.000 0.165 52 T N 2.943 117.539 114.554 0.069 0.000 2.937 52 T HA 0.212 4.562 4.350 0.000 0.000 0.316 52 T C 1.259 176.023 174.700 0.106 0.000 1.079 52 T CA 0.531 62.679 62.100 0.080 0.000 1.131 52 T CB 0.142 69.052 68.868 0.071 0.000 1.000 52 T HN 0.547 nan 8.240 nan 0.000 0.549 53 L N 2.402 123.708 121.223 0.139 0.000 5.649 53 L HA -0.263 4.077 4.340 0.000 0.000 0.053 53 L C 0.204 177.212 176.870 0.229 0.000 2.365 53 L CA 1.385 56.362 54.840 0.229 0.000 1.747 53 L CB -1.172 41.084 42.059 0.329 0.000 2.675 53 L HN 0.694 nan 8.230 nan 0.000 0.926 54 E N -0.503 119.863 120.200 0.276 0.000 2.400 54 E HA 0.315 4.666 4.350 0.000 0.000 0.232 54 E C 0.307 176.814 176.600 -0.155 0.000 0.988 54 E CA 0.216 56.651 56.400 0.057 0.000 0.823 54 E CB 0.947 30.748 29.700 0.168 0.000 1.246 54 E HN 0.536 nan 8.360 nan 0.000 0.441 55 E N 1.777 121.945 120.200 -0.053 0.000 2.474 55 E HA 0.100 4.450 4.350 0.000 0.000 0.194 55 E C -0.065 176.511 176.600 -0.039 0.000 1.041 55 E CA 0.214 56.584 56.400 -0.049 0.000 0.874 55 E CB 0.444 30.154 29.700 0.017 0.000 0.914 55 E HN 0.443 nan 8.360 nan 0.000 0.498 56 I N 0.979 121.509 120.570 -0.066 0.000 2.268 56 I HA 0.125 4.295 4.170 0.000 0.000 0.290 56 I C -0.048 175.934 176.117 -0.224 0.000 1.125 56 I CA -0.200 60.984 61.300 -0.192 0.000 1.236 56 I CB 0.905 38.799 38.000 -0.177 0.000 1.469 56 I HN -0.063 nan 8.210 nan 0.000 0.512 57 V N 3.074 122.841 119.914 -0.246 0.000 4.168 57 V HA -0.188 3.932 4.120 0.000 0.000 0.197 57 V C 1.626 177.585 176.094 -0.225 0.000 1.558 57 V CA 0.182 62.330 62.300 -0.254 0.000 0.810 57 V CB -0.371 31.249 31.823 -0.338 0.000 0.886 57 V HN 0.555 nan 8.190 nan 0.000 0.547 58 K N 0.201 120.482 120.400 -0.198 0.000 2.137 58 K HA 0.095 4.415 4.320 0.000 0.000 0.202 58 K C 2.081 178.631 176.600 -0.084 0.000 1.052 58 K CA 1.669 57.865 56.287 -0.152 0.000 0.961 58 K CB 0.006 32.421 32.500 -0.141 0.000 0.741 58 K HN 0.370 nan 8.250 nan 0.000 0.452 59 S N 0.255 115.933 115.700 -0.036 0.000 2.387 59 S HA 0.033 4.503 4.470 0.000 0.000 0.221 59 S C 0.747 175.373 174.600 0.043 0.000 1.041 59 S CA -0.033 58.214 58.200 0.077 0.000 0.959 59 S CB 0.144 63.525 63.200 0.302 0.000 0.843 59 S HN 0.180 nan 8.310 nan 0.000 0.488 60 S N 1.700 117.304 115.700 -0.160 0.000 2.558 60 S HA 0.110 4.580 4.470 0.000 0.000 0.293 60 S C -0.163 174.299 174.600 -0.231 0.000 1.292 60 S CA 0.029 57.989 58.200 -0.401 0.000 1.063 60 S CB 0.384 63.216 63.200 -0.613 0.000 0.831 60 S HN 0.234 nan 8.310 nan 0.000 0.499 61 S N 3.712 119.277 115.700 -0.226 0.000 2.577 61 S HA 0.557 5.027 4.470 0.000 0.000 0.294 61 S C 0.781 175.356 174.600 -0.041 0.000 1.161 61 S CA -0.374 57.770 58.200 -0.093 0.000 1.143 61 S CB 0.148 63.324 63.200 -0.041 0.000 0.991 61 S HN 0.931 nan 8.310 nan 0.000 0.475 62 G N 2.879 111.681 108.800 0.003 0.000 2.519 62 G HA2 0.415 4.375 3.960 0.000 0.000 0.161 62 G HA3 0.415 4.375 3.960 0.000 0.000 0.161 62 G C 1.167 176.145 174.900 0.130 0.000 1.671 62 G CA 0.444 45.591 45.100 0.080 0.000 1.028 62 G HN 1.611 nan 8.290 nan 0.000 0.486 63 G N -0.522 108.342 108.800 0.107 0.000 5.356 63 G HA2 -0.328 3.632 3.960 0.000 0.000 0.309 63 G HA3 -0.328 3.632 3.960 0.000 0.000 0.309 63 G C 1.339 176.306 174.900 0.112 0.000 1.451 63 G CA 0.936 46.106 45.100 0.116 0.000 0.978 63 G HN 0.807 nan 8.290 nan 0.000 0.771 64 I N 0.445 121.073 120.570 0.096 0.000 2.480 64 I HA 0.303 4.473 4.170 0.000 0.000 0.251 64 I C 2.283 178.412 176.117 0.019 0.000 1.124 64 I CA 0.998 62.322 61.300 0.040 0.000 1.444 64 I CB -0.252 37.736 38.000 -0.021 0.000 1.098 64 I HN 0.255 nan 8.210 nan 0.000 0.428 65 F N 0.666 120.602 119.950 -0.022 0.000 2.219 65 F HA 0.069 4.596 4.527 0.000 0.000 0.294 65 F C 1.542 177.270 175.800 -0.121 0.000 1.086 65 F CA 0.847 58.793 58.000 -0.090 0.000 1.330 65 F CB -0.434 38.497 39.000 -0.116 0.000 1.047 65 F HN 0.004 nan 8.300 nan 0.000 0.495 66 N N 0.988 119.758 118.700 0.118 0.000 3.254 66 N HA -0.057 4.683 4.740 0.000 0.000 0.308 66 N C 0.710 176.233 175.510 0.021 0.000 1.281 66 N CA -0.098 52.968 53.050 0.027 0.000 1.212 66 N CB -0.192 38.307 38.487 0.020 0.000 1.478 66 N HN 0.166 nan 8.380 nan 0.000 0.548 67 N N 0.114 118.814 118.700 0.001 0.000 2.360 67 N HA 0.127 4.867 4.740 0.000 0.000 0.211 67 N C 1.455 176.925 175.510 -0.068 0.000 1.147 67 N CA 0.101 53.108 53.050 -0.072 0.000 0.866 67 N CB 0.319 38.800 38.487 -0.010 0.000 1.206 67 N HN 0.316 nan 8.380 nan 0.000 0.478 68 A N 1.259 124.073 122.820 -0.009 0.000 1.865 68 A HA -0.006 4.314 4.320 0.000 0.000 0.217 68 A C 2.319 179.924 177.584 0.035 0.000 1.191 68 A CA 2.182 54.226 52.037 0.013 0.000 0.623 68 A CB -1.091 17.887 19.000 -0.036 0.000 0.826 68 A HN 0.282 nan 8.150 nan 0.000 0.444 69 A N -1.412 121.393 122.820 -0.026 0.000 1.903 69 A HA -0.268 4.052 4.320 0.000 0.000 0.219 69 A C 2.162 179.765 177.584 0.031 0.000 1.191 69 A CA 1.954 53.968 52.037 -0.038 0.000 0.638 69 A CB -0.576 18.374 19.000 -0.083 0.000 0.823 69 A HN 0.532 nan 8.150 nan 0.000 0.451 70 Q N -0.457 119.322 119.800 -0.035 0.000 2.172 70 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 70 Q C 2.362 178.404 176.000 0.070 0.000 0.964 70 Q CA 1.484 57.242 55.803 -0.074 0.000 0.855 70 Q CB -0.487 27.948 28.738 -0.506 0.000 0.918 70 Q HN 0.562 nan 8.270 nan 0.000 0.444 71 V N 0.163 120.107 119.914 0.050 0.000 2.255 71 V HA -0.268 3.852 4.120 0.000 0.000 0.247 71 V C 2.021 178.288 176.094 0.287 0.000 1.051 71 V CA 1.906 64.349 62.300 0.238 0.000 1.018 71 V CB -0.957 30.966 31.823 0.168 0.000 0.641 71 V HN 0.489 nan 8.190 nan 0.000 0.445 72 W N 1.608 122.945 121.300 0.062 0.000 2.317 72 W HA -0.232 4.428 4.660 0.000 0.000 0.318 72 W C 2.409 178.963 176.519 0.058 0.000 1.227 72 W CA 2.389 59.758 57.345 0.039 0.000 1.269 72 W CB -0.693 28.756 29.460 -0.018 0.000 1.155 72 W HN 0.355 nan 8.180 nan 0.000 0.484 73 N N -0.393 118.480 118.700 0.289 0.000 2.205 73 N HA -0.181 4.559 4.740 0.000 0.000 0.186 73 N C 1.307 176.802 175.510 -0.024 0.000 1.015 73 N CA 1.796 54.882 53.050 0.061 0.000 0.862 73 N CB -0.961 37.192 38.487 -0.557 0.000 0.986 73 N HN 0.360 nan 8.380 nan 0.000 0.429 74 H N -1.494 117.578 119.070 0.004 0.000 2.436 74 H HA 0.117 4.673 4.556 0.000 0.000 0.294 74 H C 1.764 176.923 175.328 -0.281 0.000 1.048 74 H CA 1.241 57.157 56.048 -0.221 0.000 1.353 74 H CB 0.149 29.374 29.762 -0.895 0.000 1.414 74 H HN 0.067 nan 8.280 nan 0.000 0.536 75 T N -0.223 114.191 114.554 -0.234 0.000 3.044 75 T HA -0.024 4.326 4.350 0.000 0.000 0.255 75 T C 1.472 175.841 174.700 -0.553 0.000 1.073 75 T CA 0.138 61.866 62.100 -0.621 0.000 1.125 75 T CB -0.168 68.308 68.868 -0.653 0.000 0.908 75 T HN 0.150 nan 8.240 nan 0.000 0.480 76 F N 1.412 121.180 119.950 -0.304 0.000 1.997 76 F HA -0.138 4.389 4.527 0.000 0.000 0.296 76 F C 2.052 177.972 175.800 0.199 0.000 1.160 76 F CA 1.509 59.480 58.000 -0.047 0.000 1.176 76 F CB -0.903 38.212 39.000 0.192 0.000 0.964 76 F HN 0.190 nan 8.300 nan 0.000 0.484 77 Y N 1.489 121.870 120.300 0.136 0.000 2.108 77 Y HA -0.388 4.163 4.550 0.000 0.000 0.274 77 Y C 2.401 178.404 175.900 0.171 0.000 1.229 77 Y CA 2.637 60.819 58.100 0.136 0.000 1.129 77 Y CB -1.390 37.154 38.460 0.139 0.000 0.946 77 Y HN 0.511 nan 8.280 nan 0.000 0.509 78 W N 2.345 123.568 121.300 -0.128 0.000 2.305 78 W HA -0.339 4.321 4.660 0.000 0.000 0.308 78 W C 1.961 178.363 176.519 -0.194 0.000 1.226 78 W CA 1.904 59.163 57.345 -0.145 0.000 1.253 78 W CB -1.906 27.560 29.460 0.010 0.000 1.146 78 W HN 0.554 nan 8.180 nan 0.000 0.507 79 N N 0.072 118.834 118.700 0.102 0.000 2.331 79 N HA -0.140 4.600 4.740 0.000 0.000 0.180 79 N C 1.615 176.955 175.510 -0.282 0.000 1.019 79 N CA 1.597 54.461 53.050 -0.310 0.000 0.881 79 N CB -0.969 37.387 38.487 -0.218 0.000 0.972 79 N HN 0.018 nan 8.380 nan 0.000 0.435 80 C N 0.622 119.772 119.300 -0.250 0.000 2.432 80 C HA 0.112 4.572 4.460 0.000 0.000 0.282 80 C C 0.365 175.175 174.990 -0.300 0.000 1.388 80 C CA -0.090 58.773 59.018 -0.258 0.000 1.777 80 C CB -1.289 26.408 27.740 -0.073 0.000 1.882 80 C HN 0.446 nan 8.230 nan 0.000 0.520 81 L N -0.168 120.878 121.223 -0.295 0.000 2.362 81 L HA 0.630 4.970 4.340 0.000 0.000 0.275 81 L C -0.322 176.342 176.870 -0.344 0.000 0.998 81 L CA 0.020 54.677 54.840 -0.306 0.000 0.820 81 L CB 0.583 42.480 42.059 -0.270 0.000 1.270 81 L HN -0.148 nan 8.230 nan 0.000 0.415 82 S N 2.223 117.703 115.700 -0.366 0.000 2.562 82 S HA 0.489 4.959 4.470 0.000 0.000 0.274 82 S C -1.990 172.426 174.600 -0.307 0.000 1.160 82 S CA -0.498 57.460 58.200 -0.403 0.000 0.933 82 S CB 2.419 65.436 63.200 -0.305 0.000 1.100 82 S HN 0.415 nan 8.310 nan 0.000 0.468 83 P HA -0.146 nan 4.420 nan 0.000 0.219 83 P C -0.293 176.941 177.300 -0.110 0.000 1.149 83 P CA 1.312 64.307 63.100 -0.175 0.000 0.835 83 P CB -0.164 31.433 31.700 -0.172 0.000 0.778 84 D N -1.133 119.187 120.400 -0.134 0.000 2.352 84 D HA 0.280 4.920 4.640 0.000 0.000 0.245 84 D C 1.092 177.337 176.300 -0.091 0.000 1.224 84 D CA 0.056 54.003 54.000 -0.089 0.000 0.879 84 D CB 0.964 41.712 40.800 -0.088 0.000 1.057 84 D HN 0.036 nan 8.370 nan 0.000 0.491 85 A N 2.290 125.079 122.820 -0.051 0.000 1.974 85 A HA 0.409 4.729 4.320 0.000 0.000 0.219 85 A C 1.490 179.104 177.584 0.049 0.000 1.479 85 A CA 0.615 52.629 52.037 -0.038 0.000 0.615 85 A CB -0.978 18.009 19.000 -0.021 0.000 1.130 85 A HN 0.646 nan 8.150 nan 0.000 0.497 86 G N 0.241 109.087 108.800 0.077 0.000 2.144 86 G HA2 0.070 4.030 3.960 0.000 0.000 0.251 86 G HA3 0.070 4.030 3.960 0.000 0.000 0.251 86 G C 0.663 175.665 174.900 0.169 0.000 0.780 86 G CA 0.419 45.576 45.100 0.095 0.000 1.183 86 G HN 1.416 nan 8.290 nan 0.000 0.345 87 G N 1.439 110.354 108.800 0.192 0.000 2.686 87 G HA2 0.421 4.381 3.960 0.000 0.000 0.280 87 G HA3 0.421 4.381 3.960 0.000 0.000 0.280 87 G C 0.529 175.186 174.900 -0.404 0.000 0.666 87 G CA 0.554 45.790 45.100 0.226 0.000 2.114 87 G HN 1.374 nan 8.290 nan 0.000 0.553 88 Q N 1.535 121.020 119.800 -0.524 0.000 2.759 88 Q HA 0.255 4.596 4.340 0.000 0.000 0.225 88 Q C -3.238 172.263 176.000 -0.832 0.000 0.823 88 Q CA -1.800 53.575 55.803 -0.715 0.000 0.828 88 Q CB 2.593 31.118 28.738 -0.355 0.000 1.425 88 Q HN 0.149 nan 8.270 nan 0.000 0.449 89 P HA 0.104 nan 4.420 nan 0.000 0.281 89 P C 0.877 177.927 177.300 -0.416 0.000 1.252 89 P CA 0.159 62.720 63.100 -0.898 0.000 0.778 89 P CB 1.383 32.503 31.700 -0.967 0.000 0.895 90 T N 1.181 115.619 114.554 -0.193 0.000 2.380 90 T HA -0.069 4.282 4.350 0.000 0.000 0.239 90 T C 1.051 175.677 174.700 -0.123 0.000 1.367 90 T CA 1.384 63.410 62.100 -0.124 0.000 1.235 90 T CB -1.264 67.576 68.868 -0.046 0.000 0.864 90 T HN 0.661 nan 8.240 nan 0.000 0.396 91 G N -0.513 108.242 108.800 -0.075 0.000 3.853 91 G HA2 0.605 4.565 3.960 0.000 0.000 0.236 91 G HA3 0.605 4.565 3.960 0.000 0.000 0.236 91 G C -0.070 174.817 174.900 -0.022 0.000 3.905 91 G CA 0.212 45.278 45.100 -0.056 0.000 0.533 91 G HN 0.888 nan 8.290 nan 0.000 0.246 92 A N 0.203 123.018 122.820 -0.008 0.000 1.519 92 A HA 0.459 4.779 4.320 0.000 0.000 0.210 92 A C 1.472 179.078 177.584 0.037 0.000 1.889 92 A CA 0.860 52.909 52.037 0.020 0.000 1.478 92 A CB -0.515 18.503 19.000 0.029 0.000 1.432 92 A HN 0.669 nan 8.150 nan 0.000 0.340 93 L N 0.595 121.837 121.223 0.033 0.000 2.095 93 L HA 0.087 4.427 4.340 0.000 0.000 0.204 93 L C 2.759 179.624 176.870 -0.009 0.000 1.080 93 L CA 2.159 57.027 54.840 0.045 0.000 0.759 93 L CB -1.057 41.050 42.059 0.081 0.000 0.914 93 L HN 0.479 nan 8.230 nan 0.000 0.439 94 A N 0.123 122.901 122.820 -0.070 0.000 1.927 94 A HA -0.294 4.026 4.320 0.000 0.000 0.220 94 A C 1.811 179.387 177.584 -0.014 0.000 1.185 94 A CA 2.263 54.245 52.037 -0.092 0.000 0.639 94 A CB -0.706 18.220 19.000 -0.124 0.000 0.820 94 A HN 0.472 nan 8.150 nan 0.000 0.451 95 D N -0.077 120.326 120.400 0.006 0.000 2.104 95 D HA -0.025 4.615 4.640 0.000 0.000 0.194 95 D C 1.988 178.324 176.300 0.060 0.000 0.994 95 D CA 1.714 55.732 54.000 0.030 0.000 0.830 95 D CB -0.346 40.471 40.800 0.028 0.000 0.959 95 D HN 0.454 nan 8.370 nan 0.000 0.452 96 A N -0.764 122.102 122.820 0.077 0.000 2.239 96 A HA 0.101 4.421 4.320 0.000 0.000 0.209 96 A C 1.730 179.419 177.584 0.176 0.000 1.171 96 A CA 0.550 52.654 52.037 0.113 0.000 0.768 96 A CB -0.393 18.682 19.000 0.124 0.000 0.790 96 A HN 0.255 nan 8.150 nan 0.000 0.478 97 I N -1.833 118.839 120.570 0.169 0.000 4.398 97 I HA 0.040 4.210 4.170 0.000 0.000 0.310 97 I C 0.245 176.503 176.117 0.236 0.000 1.232 97 I CA -0.035 61.442 61.300 0.294 0.000 1.312 97 I CB 0.165 38.251 38.000 0.144 0.000 1.347 97 I HN 0.137 nan 8.210 nan 0.000 0.454 98 N N 2.582 121.363 118.700 0.135 0.000 3.178 98 N HA 0.350 5.090 4.740 0.000 0.000 0.300 98 N C 0.455 176.014 175.510 0.082 0.000 1.242 98 N CA 0.652 53.764 53.050 0.103 0.000 1.192 98 N CB 0.832 39.358 38.487 0.064 0.000 1.463 98 N HN 0.387 nan 8.380 nan 0.000 0.539 99 A N -0.694 122.181 122.820 0.092 0.000 2.409 99 A HA 0.205 4.525 4.320 0.000 0.000 0.218 99 A C 0.957 178.557 177.584 0.028 0.000 2.875 99 A CA 0.425 52.495 52.037 0.054 0.000 1.543 99 A CB -0.607 18.422 19.000 0.048 0.000 0.268 99 A HN 0.434 nan 8.150 nan 0.000 0.536 100 A N -0.721 122.120 122.820 0.034 0.000 2.016 100 A HA 0.631 4.952 4.320 0.000 0.000 0.202 100 A C 0.578 177.994 177.584 -0.280 0.000 1.632 100 A CA 0.716 52.661 52.037 -0.153 0.000 0.891 100 A CB -0.165 18.717 19.000 -0.196 0.000 1.103 100 A HN 0.538 nan 8.150 nan 0.000 0.547 101 F N 1.285 121.334 119.950 0.165 0.000 2.949 101 F HA 0.432 4.959 4.527 0.000 0.000 0.291 101 F C 1.745 177.624 175.800 0.133 0.000 1.214 101 F CA 0.421 58.539 58.000 0.196 0.000 1.381 101 F CB -0.060 39.157 39.000 0.362 0.000 1.066 101 F HN 0.509 nan 8.300 nan 0.000 0.520 102 G N 0.275 109.171 108.800 0.160 0.000 4.610 102 G HA2 -0.334 3.626 3.960 0.000 0.000 0.323 102 G HA3 -0.334 3.626 3.960 0.000 0.000 0.323 102 G C 0.538 175.520 174.900 0.138 0.000 1.377 102 G CA 0.493 45.665 45.100 0.120 0.000 1.023 102 G HN 0.467 nan 8.290 nan 0.000 0.755 103 S N -1.419 114.384 115.700 0.172 0.000 2.998 103 S HA 0.658 5.128 4.470 0.000 0.000 0.321 103 S C 0.268 175.008 174.600 0.233 0.000 1.171 103 S CA 0.345 58.648 58.200 0.172 0.000 0.882 103 S CB 1.206 64.481 63.200 0.125 0.000 1.301 103 S HN 1.063 nan 8.310 nan 0.000 0.629 104 F N 1.650 121.625 119.950 0.040 0.000 2.473 104 F HA 0.153 4.680 4.527 0.000 0.000 0.294 104 F C 1.711 177.525 175.800 0.024 0.000 1.103 104 F CA 1.174 59.175 58.000 0.000 0.000 1.442 104 F CB -0.219 38.677 39.000 -0.173 0.000 1.097 104 F HN 0.576 nan 8.300 nan 0.000 0.547 105 D N 0.791 121.259 120.400 0.114 0.000 2.117 105 D HA -0.164 4.476 4.640 0.000 0.000 0.197 105 D C 1.660 177.877 176.300 -0.137 0.000 0.987 105 D CA 1.301 55.290 54.000 -0.018 0.000 0.829 105 D CB 0.003 40.846 40.800 0.072 0.000 0.961 105 D HN 0.105 nan 8.370 nan 0.000 0.460 106 K N -0.978 119.416 120.400 -0.011 0.000 2.487 106 K HA 0.108 4.428 4.320 0.000 0.000 0.192 106 K C 1.108 177.781 176.600 0.122 0.000 1.027 106 K CA -0.051 56.263 56.287 0.045 0.000 1.054 106 K CB -0.230 32.328 32.500 0.097 0.000 0.824 106 K HN 0.258 nan 8.250 nan 0.000 0.510 107 F N 0.514 120.378 119.950 -0.145 0.000 2.243 107 F HA 0.122 4.649 4.527 0.000 0.000 0.287 107 F C 1.873 177.551 175.800 -0.203 0.000 1.067 107 F CA 0.826 58.723 58.000 -0.172 0.000 1.304 107 F CB 0.056 38.832 39.000 -0.374 0.000 1.087 107 F HN -0.191 nan 8.300 nan 0.000 0.513 108 K N 0.532 120.681 120.400 -0.417 0.000 2.032 108 K HA -0.217 4.103 4.320 0.000 0.000 0.209 108 K C 1.672 178.088 176.600 -0.307 0.000 1.048 108 K CA 2.199 58.100 56.287 -0.645 0.000 0.927 108 K CB -0.254 31.530 32.500 -1.193 0.000 0.712 108 K HN 0.411 nan 8.250 nan 0.000 0.441 109 E N -0.207 119.853 120.200 -0.233 0.000 2.482 109 E HA -0.072 4.278 4.350 0.000 0.000 0.196 109 E C 1.232 177.822 176.600 -0.015 0.000 1.047 109 E CA 0.394 56.736 56.400 -0.098 0.000 0.869 109 E CB 0.374 30.020 29.700 -0.090 0.000 0.836 109 E HN 0.284 nan 8.360 nan 0.000 0.520 110 E N -0.804 119.380 120.200 -0.026 0.000 2.447 110 E HA 0.015 4.365 4.350 0.000 0.000 0.204 110 E C 0.998 177.607 176.600 0.014 0.000 0.977 110 E CA -0.017 56.399 56.400 0.027 0.000 0.950 110 E CB 0.226 29.997 29.700 0.118 0.000 0.975 110 E HN 0.224 nan 8.360 nan 0.000 0.496 111 F N 1.645 121.467 119.950 -0.213 0.000 2.512 111 F HA -0.077 4.450 4.527 0.000 0.000 0.296 111 F C 2.448 178.338 175.800 0.149 0.000 1.110 111 F CA 1.140 59.066 58.000 -0.123 0.000 1.446 111 F CB 0.218 39.089 39.000 -0.216 0.000 1.092 111 F HN -0.089 nan 8.300 nan 0.000 0.554 112 T N -0.071 114.694 114.554 0.351 0.000 2.588 112 T HA -0.257 4.093 4.350 0.000 0.000 0.261 112 T C 2.157 177.006 174.700 0.248 0.000 1.069 112 T CA 2.146 64.542 62.100 0.492 0.000 1.172 112 T CB -0.373 68.647 68.868 0.254 0.000 0.863 112 T HN 0.168 nan 8.240 nan 0.000 0.408 113 K N 0.544 121.015 120.400 0.119 0.000 2.031 113 K HA -0.216 4.104 4.320 0.000 0.000 0.228 113 K C 2.206 178.793 176.600 -0.021 0.000 1.050 113 K CA 3.139 59.456 56.287 0.050 0.000 0.980 113 K CB -1.373 31.146 32.500 0.032 0.000 0.738 113 K HN 0.581 nan 8.250 nan 0.000 0.451 114 T N -0.364 114.127 114.554 -0.106 0.000 2.737 114 T HA -0.128 4.222 4.350 0.000 0.000 0.269 114 T C 2.085 176.606 174.700 -0.298 0.000 1.040 114 T CA 1.763 63.747 62.100 -0.194 0.000 1.142 114 T CB -0.425 68.282 68.868 -0.268 0.000 0.861 114 T HN 0.263 nan 8.240 nan 0.000 0.456 115 S N 0.171 115.612 115.700 -0.432 0.000 2.395 115 S HA 0.060 4.530 4.470 0.000 0.000 0.225 115 S C 2.180 176.462 174.600 -0.530 0.000 1.027 115 S CA 0.411 58.201 58.200 -0.683 0.000 0.965 115 S CB -0.242 62.187 63.200 -1.285 0.000 0.812 115 S HN 0.304 nan 8.310 nan 0.000 0.482 116 V N 1.583 121.394 119.914 -0.171 0.000 2.599 116 V HA 0.131 4.251 4.120 0.000 0.000 0.245 116 V C 2.114 178.203 176.094 -0.009 0.000 1.046 116 V CA 1.546 63.865 62.300 0.031 0.000 1.065 116 V CB -0.575 31.394 31.823 0.243 0.000 0.703 116 V HN 0.525 nan 8.190 nan 0.000 0.464 117 G N -0.749 108.044 108.800 -0.013 0.000 2.679 117 G HA2 -0.138 3.822 3.960 0.000 0.000 0.212 117 G HA3 -0.138 3.822 3.960 0.000 0.000 0.212 117 G C 1.028 175.933 174.900 0.009 0.000 1.137 117 G CA 0.994 46.101 45.100 0.012 0.000 0.787 117 G HN 0.499 nan 8.290 nan 0.000 0.534 118 T N 0.503 115.022 114.554 -0.057 0.000 2.775 118 T HA 0.259 4.609 4.350 0.000 0.000 0.287 118 T C -0.253 174.422 174.700 -0.041 0.000 0.909 118 T CA -0.979 61.094 62.100 -0.045 0.000 1.081 118 T CB -0.478 68.324 68.868 -0.111 0.000 0.891 118 T HN 0.096 nan 8.240 nan 0.000 0.544 119 F N 5.886 125.780 119.950 -0.093 0.000 2.504 119 F HA 0.405 4.932 4.527 0.000 0.000 0.365 119 F C 1.169 176.887 175.800 -0.137 0.000 1.140 119 F CA 0.498 58.440 58.000 -0.097 0.000 1.077 119 F CB -0.656 38.302 39.000 -0.069 0.000 1.106 119 F HN 0.934 nan 8.300 nan 0.000 0.578 120 G N 4.442 112.825 108.800 -0.695 0.000 2.515 120 G HA2 0.019 3.979 3.960 0.000 0.000 0.208 120 G HA3 0.019 3.979 3.960 0.000 0.000 0.208 120 G C -0.069 174.483 174.900 -0.580 0.000 0.737 120 G CA -0.002 44.679 45.100 -0.698 0.000 0.987 120 G HN 1.507 nan 8.290 nan 0.000 0.307 121 S N -1.067 114.249 115.700 -0.640 0.000 3.377 121 S HA 0.407 4.877 4.470 0.000 0.000 0.846 121 S C 1.508 175.716 174.600 -0.654 0.000 1.142 121 S CA 1.279 58.848 58.200 -1.051 0.000 1.051 121 S CB -0.920 61.391 63.200 -1.482 0.000 0.704 121 S HN 3.204 nan 8.310 nan 0.000 0.286 122 G N 1.579 110.080 108.800 -0.498 0.000 2.265 122 G HA2 0.280 4.240 3.960 0.000 0.000 0.246 122 G HA3 0.280 4.240 3.960 0.000 0.000 0.246 122 G C -1.719 173.190 174.900 0.015 0.000 1.299 122 G CA -0.122 45.026 45.100 0.079 0.000 1.117 122 G HN 1.137 nan 8.290 nan 0.000 0.485 123 W N -0.618 120.647 121.300 -0.059 0.000 2.989 123 W HA 0.644 5.304 4.660 0.000 0.000 0.344 123 W C -0.647 175.710 176.519 -0.270 0.000 1.233 123 W CA -0.218 56.984 57.345 -0.238 0.000 1.187 123 W CB 1.791 31.056 29.460 -0.325 0.000 1.443 123 W HN 1.429 nan 8.180 nan 0.000 0.573 124 A N 1.415 124.117 122.820 -0.197 0.000 2.319 124 A HA 0.781 5.101 4.320 0.000 0.000 0.310 124 A C -2.021 175.457 177.584 -0.176 0.000 1.152 124 A CA -0.311 51.450 52.037 -0.460 0.000 0.783 124 A CB 0.631 18.979 19.000 -1.088 0.000 1.184 124 A HN 0.447 nan 8.150 nan 0.000 0.474 125 W N 1.551 122.890 121.300 0.065 0.000 2.819 125 W HA 0.581 5.241 4.660 0.000 0.000 0.337 125 W C -0.737 176.066 176.519 0.474 0.000 1.077 125 W CA -0.579 56.962 57.345 0.326 0.000 1.226 125 W CB 2.103 31.635 29.460 0.120 0.000 1.419 125 W HN 0.534 nan 8.180 nan 0.000 0.502 126 L N 5.561 127.276 121.223 0.821 0.000 2.276 126 L HA 0.729 5.069 4.340 0.000 0.000 0.286 126 L C -0.346 176.795 176.870 0.451 0.000 1.024 126 L CA -0.756 54.475 54.840 0.651 0.000 0.826 126 L CB 0.210 42.645 42.059 0.628 0.000 1.211 126 L HN 0.332 nan 8.230 nan 0.000 0.422 127 V N 2.640 122.770 119.914 0.361 0.000 3.229 127 V HA 0.850 4.970 4.120 0.000 0.000 0.310 127 V C -1.024 175.203 176.094 0.222 0.000 1.206 127 V CA -0.727 61.703 62.300 0.217 0.000 1.051 127 V CB 2.025 33.909 31.823 0.101 0.000 1.183 127 V HN 0.889 nan 8.190 nan 0.000 0.466 128 K N 0.427 120.912 120.400 0.141 0.000 2.561 128 K HA 0.885 5.205 4.320 0.000 0.000 0.254 128 K C -0.716 175.925 176.600 0.069 0.000 0.942 128 K CA -0.089 56.273 56.287 0.126 0.000 0.818 128 K CB 1.783 34.364 32.500 0.135 0.000 1.306 128 K HN 1.198 nan 8.250 nan 0.000 0.435 129 A N 1.853 124.709 122.820 0.059 0.000 3.474 129 A HA 0.468 4.788 4.320 0.000 0.000 0.187 129 A C -0.666 176.942 177.584 0.039 0.000 1.195 129 A CA -0.274 51.781 52.037 0.030 0.000 1.405 129 A CB 0.389 19.399 19.000 0.017 0.000 1.629 129 A HN 0.820 nan 8.150 nan 0.000 0.632 130 D N 0.133 120.552 120.400 0.032 0.000 2.891 130 D HA 0.420 5.060 4.640 0.000 0.000 0.332 130 D C -0.341 175.978 176.300 0.032 0.000 1.369 130 D CA 0.438 54.459 54.000 0.035 0.000 0.827 130 D CB 0.701 41.518 40.800 0.028 0.000 1.141 130 D HN 0.660 nan 8.370 nan 0.000 0.464 131 G N 0.027 108.850 108.800 0.039 0.000 2.505 131 G HA2 0.259 4.219 3.960 0.000 0.000 0.292 131 G HA3 0.259 4.219 3.960 0.000 0.000 0.292 131 G C -1.165 173.767 174.900 0.053 0.000 1.332 131 G CA -0.288 44.833 45.100 0.035 0.000 1.286 131 G HN -0.024 nan 8.290 nan 0.000 0.606 132 S N 0.500 116.233 115.700 0.056 0.000 2.509 132 S HA 0.937 5.407 4.470 0.000 0.000 0.297 132 S C -0.538 174.104 174.600 0.071 0.000 1.118 132 S CA -0.381 57.876 58.200 0.094 0.000 1.074 132 S CB 1.368 64.638 63.200 0.117 0.000 1.038 132 S HN 1.210 nan 8.310 nan 0.000 0.498 133 L N 2.079 123.422 121.223 0.200 0.000 3.153 133 L HA 0.534 4.874 4.340 0.000 0.000 0.265 133 L C -0.494 176.686 176.870 0.516 0.000 0.964 133 L CA -0.125 54.887 54.840 0.286 0.000 1.048 133 L CB 0.386 42.500 42.059 0.092 0.000 1.543 133 L HN 0.743 nan 8.230 nan 0.000 0.395 134 A N 1.105 124.307 122.820 0.636 0.000 2.262 134 A HA 0.747 5.067 4.320 0.000 0.000 0.273 134 A C -0.991 176.771 177.584 0.297 0.000 1.202 134 A CA 0.056 52.394 52.037 0.502 0.000 0.811 134 A CB 0.375 19.648 19.000 0.456 0.000 1.159 134 A HN 0.992 nan 8.150 nan 0.000 0.505 135 L N -0.685 120.673 121.223 0.225 0.000 2.611 135 L HA 0.436 4.776 4.340 0.000 0.000 0.260 135 L C -1.023 175.922 176.870 0.126 0.000 0.924 135 L CA -0.335 54.609 54.840 0.174 0.000 0.901 135 L CB 0.973 43.169 42.059 0.227 0.000 1.369 135 L HN 1.187 nan 8.230 nan 0.000 0.415 136 C N 1.592 120.947 119.300 0.091 0.000 2.303 136 C HA 0.762 5.222 4.460 0.000 0.000 0.326 136 C C 0.715 175.788 174.990 0.139 0.000 1.285 136 C CA -0.385 58.673 59.018 0.067 0.000 1.675 136 C CB 0.952 28.696 27.740 0.006 0.000 2.289 136 C HN 0.920 nan 8.230 nan 0.000 0.512 137 S N 2.368 118.202 115.700 0.223 0.000 2.499 137 S HA 0.135 4.606 4.470 0.000 0.000 0.238 137 S C 1.289 176.024 174.600 0.225 0.000 1.205 137 S CA 0.229 58.583 58.200 0.257 0.000 1.203 137 S CB -0.372 63.105 63.200 0.462 0.000 0.954 137 S HN 1.009 nan 8.310 nan 0.000 0.484 138 T N 1.714 116.348 114.554 0.132 0.000 2.932 138 T HA -0.034 4.316 4.350 0.000 0.000 0.269 138 T C 0.498 175.238 174.700 0.066 0.000 1.131 138 T CA 1.105 63.251 62.100 0.076 0.000 1.107 138 T CB -0.515 68.401 68.868 0.079 0.000 0.824 138 T HN 0.581 nan 8.240 nan 0.000 0.552 139 I N 1.230 121.862 120.570 0.103 0.000 2.310 139 I HA 0.350 4.520 4.170 0.000 0.000 0.287 139 I C 1.707 177.920 176.117 0.160 0.000 1.073 139 I CA -0.514 60.838 61.300 0.087 0.000 1.216 139 I CB 0.547 38.590 38.000 0.073 0.000 1.415 139 I HN 0.243 nan 8.210 nan 0.000 0.480 140 G N 5.225 114.112 108.800 0.144 0.000 2.674 140 G HA2 -0.470 3.490 3.960 0.000 0.000 0.367 140 G HA3 -0.470 3.490 3.960 0.000 0.000 0.367 140 G C 1.191 176.528 174.900 0.727 0.000 1.087 140 G CA 1.003 46.311 45.100 0.347 0.000 0.898 140 G HN 0.765 nan 8.290 nan 0.000 0.652 141 A N 1.745 124.881 122.820 0.526 0.000 2.255 141 A HA 0.479 4.799 4.320 0.000 0.000 0.206 141 A C 2.497 180.196 177.584 0.191 0.000 1.193 141 A CA 1.404 53.668 52.037 0.378 0.000 0.794 141 A CB -1.228 17.887 19.000 0.190 0.000 0.794 141 A HN 2.475 nan 8.150 nan 0.000 0.481 142 G N 0.005 108.945 108.800 0.233 0.000 2.607 142 G HA2 0.144 4.104 3.960 0.000 0.000 0.664 142 G HA3 0.144 4.104 3.960 0.000 0.000 0.664 142 G C 0.729 175.568 174.900 -0.102 0.000 1.264 142 G CA 1.579 46.750 45.100 0.119 0.000 0.906 142 G HN 2.384 nan 8.290 nan 0.000 0.599 143 A N -3.234 119.421 122.820 -0.275 0.000 2.435 143 A HA 0.233 4.553 4.320 0.000 0.000 0.686 143 A C -1.098 176.080 177.584 -0.677 0.000 0.138 143 A CA 0.812 52.448 52.037 -0.668 0.000 0.026 143 A CB -1.192 17.518 19.000 -0.483 0.000 3.973 143 A HN 0.885 nan 8.150 nan 0.000 0.548 144 P HA -0.052 nan 4.420 nan 0.000 0.231 144 P C 1.398 178.395 177.300 -0.504 0.000 1.158 144 P CA 0.445 63.140 63.100 -0.675 0.000 0.763 144 P CB 0.213 31.459 31.700 -0.758 0.000 0.805 145 L N -0.652 120.238 121.223 -0.554 0.000 2.291 145 L HA -0.050 4.290 4.340 0.000 0.000 0.214 145 L C 1.669 178.338 176.870 -0.334 0.000 1.120 145 L CA 1.966 56.531 54.840 -0.457 0.000 0.799 145 L CB -1.734 39.962 42.059 -0.605 0.000 0.925 145 L HN 0.118 nan 8.230 nan 0.000 0.446 146 T N -2.954 111.424 114.554 -0.293 0.000 3.067 146 T HA -0.042 4.308 4.350 0.000 0.000 0.261 146 T C 1.909 176.510 174.700 -0.165 0.000 1.110 146 T CA 0.919 62.894 62.100 -0.208 0.000 1.113 146 T CB -0.068 68.692 68.868 -0.181 0.000 0.917 146 T HN 0.408 nan 8.240 nan 0.000 0.499 147 S N 1.004 116.596 115.700 -0.180 0.000 2.439 147 S HA 0.417 4.888 4.470 0.000 0.000 0.224 147 S C 1.899 176.427 174.600 -0.121 0.000 1.029 147 S CA 0.293 58.411 58.200 -0.137 0.000 0.946 147 S CB -0.410 62.706 63.200 -0.141 0.000 0.797 147 S HN 0.871 nan 8.310 nan 0.000 0.504 148 G N 1.651 110.360 108.800 -0.152 0.000 2.141 148 G HA2 -0.119 3.841 3.960 0.000 0.000 0.195 148 G HA3 -0.119 3.841 3.960 0.000 0.000 0.195 148 G C -0.819 174.016 174.900 -0.108 0.000 1.012 148 G CA -0.137 44.886 45.100 -0.129 0.000 0.696 148 G HN 0.507 nan 8.290 nan 0.000 0.508 149 D N -0.430 119.892 120.400 -0.129 0.000 2.312 149 D HA 0.675 5.316 4.640 0.000 0.000 0.248 149 D C 0.756 176.997 176.300 -0.097 0.000 1.086 149 D CA 0.466 54.414 54.000 -0.087 0.000 0.948 149 D CB 1.564 42.317 40.800 -0.079 0.000 1.162 149 D HN 0.048 nan 8.370 nan 0.000 0.446 150 T N -0.332 114.200 114.554 -0.037 0.000 4.047 150 T HA 0.255 4.605 4.350 0.000 0.000 0.286 150 T C -2.464 172.252 174.700 0.027 0.000 0.945 150 T CA -0.794 61.288 62.100 -0.030 0.000 1.079 150 T CB 0.178 69.037 68.868 -0.015 0.000 1.094 150 T HN 0.205 nan 8.240 nan 0.000 0.492 151 P HA 0.483 nan 4.420 nan 0.000 0.191 151 P C -0.526 176.869 177.300 0.158 0.000 1.065 151 P CA 0.202 63.376 63.100 0.123 0.000 0.904 151 P CB 0.388 32.188 31.700 0.166 0.000 0.741 152 L N -1.567 119.756 121.223 0.166 0.000 1.043 152 L HA -0.141 4.199 4.340 0.000 0.000 0.403 152 L C -0.870 176.338 176.870 0.562 0.000 1.003 152 L CA -0.291 54.654 54.840 0.175 0.000 1.211 152 L CB -1.496 40.182 42.059 -0.634 0.000 0.900 152 L HN 0.106 nan 8.230 nan 0.000 0.498 153 L N 3.800 125.354 121.223 0.552 0.000 2.404 153 L HA 0.648 4.988 4.340 0.000 0.000 0.272 153 L C 0.757 177.942 176.870 0.525 0.000 0.980 153 L CA 0.367 55.504 54.840 0.496 0.000 0.836 153 L CB 1.843 44.041 42.059 0.232 0.000 1.238 153 L HN 0.689 nan 8.230 nan 0.000 0.408 154 T N 1.372 116.221 114.554 0.492 0.000 4.593 154 T HA 0.428 4.778 4.350 0.000 0.000 0.208 154 T C 0.498 175.322 174.700 0.207 0.000 0.748 154 T CA 0.441 62.648 62.100 0.179 0.000 2.311 154 T CB -0.117 69.036 68.868 0.474 0.000 1.788 154 T HN 1.268 nan 8.240 nan 0.000 0.291 155 C N -0.418 119.016 119.300 0.223 0.000 0.494 155 C HA 0.311 4.771 4.460 0.000 0.000 0.043 155 C C -2.237 172.340 174.990 -0.688 0.000 0.215 155 C CA -1.244 57.650 59.018 -0.206 0.000 0.525 155 C CB -0.748 26.651 27.740 -0.569 0.000 3.176 155 C HN 0.981 nan 8.230 nan 0.000 1.097 156 D N 0.377 120.232 120.400 -0.907 0.000 2.863 156 D HA 0.650 5.290 4.640 0.000 0.000 0.245 156 D C -0.059 175.848 176.300 -0.656 0.000 1.211 156 D CA -0.125 53.210 54.000 -1.108 0.000 0.888 156 D CB 2.216 42.477 40.800 -0.897 0.000 1.483 156 D HN 0.924 nan 8.370 nan 0.000 0.533 157 V N 3.142 122.630 119.914 -0.710 0.000 3.528 157 V HA 0.207 4.328 4.120 0.000 0.000 0.294 157 V C 0.064 176.023 176.094 -0.225 0.000 1.404 157 V CA -0.340 61.718 62.300 -0.403 0.000 1.065 157 V CB -0.314 31.218 31.823 -0.486 0.000 0.904 157 V HN 0.454 nan 8.190 nan 0.000 0.435 158 W N 0.620 121.579 121.300 -0.568 0.000 2.137 158 W HA 0.170 4.830 4.660 0.000 0.000 0.344 158 W C 1.648 177.885 176.519 -0.470 0.000 1.286 158 W CA -0.114 56.888 57.345 -0.572 0.000 1.240 158 W CB 0.279 29.200 29.460 -0.899 0.000 1.141 158 W HN 0.061 nan 8.180 nan 0.000 0.579 159 E N 0.268 120.312 120.200 -0.261 0.000 2.268 159 E HA -0.212 4.139 4.350 0.000 0.000 0.195 159 E C 1.862 178.237 176.600 -0.376 0.000 0.995 159 E CA 1.052 57.187 56.400 -0.442 0.000 0.836 159 E CB -0.119 29.349 29.700 -0.388 0.000 0.763 159 E HN 0.648 nan 8.360 nan 0.000 0.491 160 H N -1.873 117.119 119.070 -0.130 0.000 2.559 160 H HA 0.184 4.740 4.556 0.000 0.000 0.273 160 H C 1.592 176.732 175.328 -0.314 0.000 1.000 160 H CA 0.568 56.516 56.048 -0.166 0.000 1.195 160 H CB 0.095 29.795 29.762 -0.103 0.000 1.368 160 H HN 0.035 nan 8.280 nan 0.000 0.592 161 A N 1.088 123.825 122.820 -0.137 0.000 2.168 161 A HA -0.018 4.302 4.320 0.000 0.000 0.215 161 A C 0.145 177.878 177.584 0.248 0.000 1.152 161 A CA 0.421 52.418 52.037 -0.066 0.000 0.716 161 A CB -0.580 18.442 19.000 0.036 0.000 0.794 161 A HN 0.691 nan 8.150 nan 0.000 0.465 162 Y N -5.068 115.276 120.300 0.075 0.000 2.294 162 Y HA 0.524 5.074 4.550 0.000 0.000 0.329 162 Y C -0.309 175.727 175.900 0.227 0.000 1.135 162 Y CA -1.670 56.523 58.100 0.156 0.000 1.213 162 Y CB -0.409 38.133 38.460 0.138 0.000 1.141 162 Y HN 0.083 nan 8.280 nan 0.000 0.446 163 Y N 4.257 124.631 120.300 0.124 0.000 2.448 163 Y HA 0.361 4.911 4.550 0.000 0.000 0.289 163 Y C 0.244 176.042 175.900 -0.169 0.000 1.114 163 Y CA -0.053 58.114 58.100 0.111 0.000 1.235 163 Y CB 0.545 39.028 38.460 0.038 0.000 1.045 163 Y HN 0.468 nan 8.280 nan 0.000 0.554 164 I N 1.761 122.509 120.570 0.297 0.000 2.662 164 I HA 0.047 4.217 4.170 0.000 0.000 0.291 164 I C 0.845 177.115 176.117 0.254 0.000 1.046 164 I CA 0.087 61.494 61.300 0.177 0.000 1.361 164 I CB 0.570 38.694 38.000 0.208 0.000 1.429 164 I HN 0.352 nan 8.210 nan 0.000 0.558 165 D N 1.487 121.971 120.400 0.141 0.000 2.304 165 D HA -0.282 4.358 4.640 0.000 0.000 0.162 165 D C -0.092 176.416 176.300 0.346 0.000 1.458 165 D CA 1.056 55.169 54.000 0.189 0.000 1.334 165 D CB -0.980 39.885 40.800 0.108 0.000 1.250 165 D HN 0.506 nan 8.370 nan 0.000 0.458 166 Y N 1.515 121.986 120.300 0.286 0.000 2.664 166 Y HA -0.335 4.215 4.550 0.000 0.000 0.143 166 Y C 1.635 177.647 175.900 0.186 0.000 1.719 166 Y CA 2.092 60.282 58.100 0.149 0.000 1.281 166 Y CB -1.186 37.268 38.460 -0.010 0.000 1.908 166 Y HN 0.541 nan 8.280 nan 0.000 0.281 167 R N -0.832 119.919 120.500 0.418 0.000 3.902 167 R HA -0.307 4.033 4.340 0.000 0.000 0.445 167 R C -0.216 176.211 176.300 0.212 0.000 0.709 167 R CA 1.821 58.067 56.100 0.243 0.000 1.607 167 R CB -1.264 29.090 30.300 0.091 0.000 2.233 167 R HN 0.387 nan 8.270 nan 0.000 0.430 168 N N 1.344 120.159 118.700 0.191 0.000 3.298 168 N HA 0.124 4.864 4.740 0.000 0.000 0.292 168 N C 0.772 176.152 175.510 -0.217 0.000 1.271 168 N CA -0.037 53.020 53.050 0.011 0.000 1.184 168 N CB 0.949 39.459 38.487 0.038 0.000 1.452 168 N HN 0.166 nan 8.380 nan 0.000 0.534 169 L N 1.450 122.480 121.223 -0.321 0.000 2.013 169 L HA -0.188 4.152 4.340 0.000 0.000 0.212 169 L C 1.748 178.513 176.870 -0.175 0.000 1.073 169 L CA 1.939 56.504 54.840 -0.458 0.000 0.753 169 L CB -0.189 41.803 42.059 -0.112 0.000 0.890 169 L HN 0.272 nan 8.230 nan 0.000 0.432 170 R N -0.321 120.066 120.500 -0.188 0.000 2.066 170 R HA -0.076 4.264 4.340 0.000 0.000 0.232 170 R C -0.332 175.746 176.300 -0.370 0.000 1.131 170 R CA 1.467 57.273 56.100 -0.490 0.000 0.955 170 R CB -2.403 27.726 30.300 -0.286 0.000 0.851 170 R HN 0.342 nan 8.270 nan 0.000 0.432 171 P HA -0.207 nan 4.420 nan 0.000 0.217 171 P C 0.914 178.187 177.300 -0.044 0.000 1.148 171 P CA 1.174 64.228 63.100 -0.077 0.000 0.828 171 P CB 0.079 31.759 31.700 -0.034 0.000 0.783 172 K N -0.407 119.935 120.400 -0.096 0.000 2.025 172 K HA -0.144 4.177 4.320 0.000 0.000 0.207 172 K C 2.118 178.785 176.600 0.111 0.000 1.049 172 K CA 1.924 58.197 56.287 -0.023 0.000 0.933 172 K CB -0.738 31.643 32.500 -0.198 0.000 0.714 172 K HN 0.296 nan 8.250 nan 0.000 0.438 173 Y N -2.596 117.727 120.300 0.037 0.000 2.594 173 Y HA 0.236 4.786 4.550 0.000 0.000 0.283 173 Y C 1.696 177.862 175.900 0.443 0.000 1.140 173 Y CA 0.013 58.193 58.100 0.133 0.000 1.261 173 Y CB -0.587 37.800 38.460 -0.123 0.000 1.358 173 Y HN -0.237 nan 8.280 nan 0.000 0.513 174 V N 0.850 120.410 119.914 -0.590 0.000 3.444 174 V HA 0.019 4.139 4.120 0.000 0.000 0.271 174 V C 0.921 177.122 176.094 0.178 0.000 1.188 174 V CA 1.776 64.073 62.300 -0.005 0.000 1.168 174 V CB -0.293 31.300 31.823 -0.383 0.000 0.810 174 V HN 0.552 nan 8.190 nan 0.000 0.500 175 E N -0.506 119.799 120.200 0.174 0.000 3.076 175 E HA 0.459 4.809 4.350 0.000 0.000 0.279 175 E C 1.967 178.736 176.600 0.281 0.000 0.945 175 E CA 0.759 57.265 56.400 0.177 0.000 1.046 175 E CB -0.225 29.520 29.700 0.076 0.000 2.828 175 E HN 0.175 nan 8.360 nan 0.000 0.582 176 A N 0.928 123.875 122.820 0.212 0.000 1.894 176 A HA -0.255 4.065 4.320 0.000 0.000 0.220 176 A C 2.017 179.682 177.584 0.136 0.000 1.237 176 A CA 2.266 54.421 52.037 0.197 0.000 0.660 176 A CB -1.249 17.877 19.000 0.209 0.000 0.835 176 A HN 0.512 nan 8.150 nan 0.000 0.461 177 F N -1.335 118.609 119.950 -0.010 0.000 2.738 177 F HA 0.190 4.717 4.527 0.000 0.000 0.301 177 F C -0.187 175.324 175.800 -0.482 0.000 1.269 177 F CA -0.550 57.332 58.000 -0.197 0.000 1.441 177 F CB -0.459 38.454 39.000 -0.146 0.000 1.101 177 F HN 0.269 nan 8.300 nan 0.000 0.545 178 W N 2.921 124.180 121.300 -0.069 0.000 2.024 178 W HA 0.308 4.968 4.660 0.000 0.000 0.318 178 W C 0.193 176.621 176.519 -0.152 0.000 0.817 178 W CA -0.607 56.678 57.345 -0.101 0.000 1.745 178 W CB -0.256 29.244 29.460 0.067 0.000 1.940 178 W HN 0.357 nan 8.180 nan 0.000 0.346 179 N N 0.064 118.602 118.700 -0.270 0.000 2.498 179 N HA 0.032 4.772 4.740 0.000 0.000 0.272 179 N C -0.668 174.607 175.510 -0.393 0.000 1.534 179 N CA -0.524 52.354 53.050 -0.286 0.000 0.873 179 N CB 0.030 38.289 38.487 -0.379 0.000 1.415 179 N HN -0.126 nan 8.380 nan 0.000 0.496 180 L N 1.029 121.945 121.223 -0.510 0.000 2.483 180 L HA 0.132 4.472 4.340 0.000 0.000 0.275 180 L C 1.276 177.775 176.870 -0.619 0.000 1.220 180 L CA -0.180 54.221 54.840 -0.733 0.000 0.833 180 L CB 0.411 41.821 42.059 -1.082 0.000 1.102 180 L HN 0.114 nan 8.230 nan 0.000 0.490 181 V N 4.485 124.022 119.914 -0.628 0.000 2.441 181 V HA -0.062 4.058 4.120 0.000 0.000 0.279 181 V C 0.923 176.710 176.094 -0.511 0.000 0.990 181 V CA -0.337 61.683 62.300 -0.467 0.000 1.116 181 V CB -0.556 31.052 31.823 -0.358 0.000 0.977 181 V HN 0.755 nan 8.190 nan 0.000 0.470 182 N N 7.068 125.603 118.700 -0.275 0.000 2.068 182 N HA -0.158 4.582 4.740 0.000 0.000 0.290 182 N C -0.240 175.281 175.510 0.019 0.000 1.372 182 N CA 0.775 53.805 53.050 -0.032 0.000 0.863 182 N CB 0.127 38.624 38.487 0.016 0.000 1.174 182 N HN 0.817 nan 8.380 nan 0.000 0.494 183 W N 2.049 123.335 121.300 -0.023 0.000 1.033 183 W HA 0.073 4.734 4.660 0.000 0.000 0.559 183 W C 1.241 177.780 176.519 0.034 0.000 0.565 183 W CA -0.346 57.004 57.345 0.008 0.000 2.703 183 W CB -1.255 28.195 29.460 -0.016 0.000 0.840 183 W HN 0.531 nan 8.180 nan 0.000 0.198 184 A N -0.056 122.891 122.820 0.212 0.000 1.988 184 A HA 0.192 4.512 4.320 0.000 0.000 0.198 184 A C 1.084 178.826 177.584 0.264 0.000 1.507 184 A CA 0.271 52.402 52.037 0.158 0.000 0.901 184 A CB -0.046 18.999 19.000 0.076 0.000 1.007 184 A HN 0.240 nan 8.150 nan 0.000 0.502 185 F N -0.126 119.835 119.950 0.017 0.000 2.668 185 F HA 0.384 4.911 4.527 0.000 0.000 0.301 185 F C 1.266 177.094 175.800 0.046 0.000 1.106 185 F CA -0.445 57.571 58.000 0.026 0.000 1.289 185 F CB 1.033 40.039 39.000 0.010 0.000 1.006 185 F HN 0.033 nan 8.300 nan 0.000 0.535 186 V N -0.203 119.844 119.914 0.222 0.000 3.263 186 V HA 0.376 4.496 4.120 0.000 0.000 0.248 186 V C 1.107 177.361 176.094 0.266 0.000 1.145 186 V CA 0.706 63.087 62.300 0.136 0.000 1.107 186 V CB 0.039 31.828 31.823 -0.056 0.000 0.797 186 V HN 0.146 nan 8.190 nan 0.000 0.467 187 A N 1.056 124.073 122.820 0.327 0.000 2.354 187 A HA 0.402 4.722 4.320 0.000 0.000 0.281 187 A C -0.075 177.750 177.584 0.402 0.000 1.174 187 A CA -0.139 52.081 52.037 0.304 0.000 0.828 187 A CB 0.012 19.152 19.000 0.234 0.000 1.099 187 A HN 0.302 nan 8.150 nan 0.000 0.516 188 E N 2.349 122.744 120.200 0.325 0.000 2.167 188 E HA 0.280 4.630 4.350 0.000 0.000 0.284 188 E C -0.795 176.002 176.600 0.328 0.000 1.016 188 E CA -0.071 56.557 56.400 0.380 0.000 0.817 188 E CB 1.230 31.083 29.700 0.255 0.000 1.080 188 E HN 0.617 nan 8.360 nan 0.000 0.397 189 E N 1.400 121.899 120.200 0.499 0.000 3.170 189 E HA 0.487 4.837 4.350 0.000 0.000 0.212 189 E C 0.108 176.944 176.600 0.394 0.000 1.143 189 E CA -0.418 56.162 56.400 0.300 0.000 1.139 189 E CB 0.962 30.680 29.700 0.031 0.000 1.346 189 E HN 0.727 nan 8.360 nan 0.000 0.432 190 G N 0.000 108.963 108.800 0.272 0.000 5.446 190 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 190 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 190 G CA 0.000 45.220 45.100 0.199 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925