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 1yg6_1_L DATA FIRST_RESID 12 DATA SEQUENCE RGERSFDIYS RLLKERVIFL TGQVEDHMAN LIVAQMLFLE AENPEKDIYL DATA SEQUENCE YINSPGGVIT AGMSIYDTMQ FIKPDVSTIC MGQAASMGAF LLTAGAKGKR DATA SEQUENCE FCLPNSRVMI HQPLGGYQGQ ATDIEIHARE ILKVKGRMNE LMALHTGQSL DATA SEQUENCE EQIERDTERD RFLSAPEAVE YGLVDSILTH RN 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.265 176.300 -0.058 0.000 0.893 12 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 12 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 13 G N 0.634 109.397 108.800 -0.062 0.000 2.820 13 G HA2 0.558 4.516 3.960 -0.004 0.000 0.291 13 G HA3 0.558 4.516 3.960 -0.004 0.000 0.291 13 G C -1.234 173.599 174.900 -0.111 0.000 1.323 13 G CA -0.292 44.767 45.100 -0.067 0.000 1.055 13 G HN 0.180 nan 8.290 nan 0.000 0.520 14 E N -1.182 118.950 120.200 -0.112 0.000 6.822 14 E HA -0.128 4.219 4.350 -0.004 0.000 0.220 14 E C -0.756 175.694 176.600 -0.251 0.000 1.203 14 E CA 0.229 56.522 56.400 -0.178 0.000 1.484 14 E CB -0.248 29.313 29.700 -0.232 0.000 0.945 14 E HN 0.336 nan 8.360 nan 0.000 0.289 15 R N 1.185 121.549 120.500 -0.226 0.000 2.589 15 R HA 0.399 4.736 4.340 -0.004 0.000 0.293 15 R C 0.335 176.542 176.300 -0.154 0.000 0.963 15 R CA 0.241 56.220 56.100 -0.202 0.000 0.905 15 R CB 1.713 31.902 30.300 -0.184 0.000 1.144 15 R HN 0.490 nan 8.270 nan 0.000 0.459 16 S N 2.828 118.468 115.700 -0.099 0.000 3.350 16 S HA -0.262 4.206 4.470 -0.004 0.000 0.341 16 S C -0.497 174.189 174.600 0.144 0.000 1.176 16 S CA 1.000 59.215 58.200 0.026 0.000 0.972 16 S CB -1.278 61.927 63.200 0.008 0.000 0.953 16 S HN 0.629 nan 8.310 nan 0.000 0.565 17 F N 0.099 120.032 119.950 -0.028 0.000 2.355 17 F HA -0.084 4.440 4.527 -0.004 0.000 0.340 17 F C 0.408 176.202 175.800 -0.009 0.000 1.097 17 F CA 1.363 59.355 58.000 -0.014 0.000 1.174 17 F CB -1.300 37.696 39.000 -0.007 0.000 1.642 17 F HN 0.509 nan 8.300 nan 0.000 0.791 18 D N 1.466 121.906 120.400 0.067 0.000 3.092 18 D HA -0.180 4.458 4.640 -0.004 0.000 0.253 18 D C 0.792 177.095 176.300 0.006 0.000 1.063 18 D CA 0.897 54.936 54.000 0.066 0.000 0.886 18 D CB -0.994 39.879 40.800 0.122 0.000 1.021 18 D HN 0.541 nan 8.370 nan 0.000 0.425 19 I N 0.671 121.161 120.570 -0.133 0.000 2.493 19 I HA -0.237 3.930 4.170 -0.004 0.000 0.254 19 I C 1.849 177.866 176.117 -0.166 0.000 1.160 19 I CA 1.369 62.546 61.300 -0.205 0.000 1.445 19 I CB -0.033 37.740 38.000 -0.379 0.000 1.086 19 I HN 0.278 nan 8.210 nan 0.000 0.433 20 Y N 0.104 120.415 120.300 0.018 0.000 2.314 20 Y HA -0.117 4.430 4.550 -0.004 0.000 0.293 20 Y C 2.783 178.750 175.900 0.111 0.000 1.129 20 Y CA 1.274 59.419 58.100 0.076 0.000 1.201 20 Y CB -0.967 37.524 38.460 0.050 0.000 0.999 20 Y HN 0.136 nan 8.280 nan 0.000 0.541 21 S N -0.443 115.383 115.700 0.210 0.000 2.383 21 S HA -0.161 4.306 4.470 -0.004 0.000 0.227 21 S C 2.073 176.756 174.600 0.139 0.000 1.026 21 S CA 1.124 59.415 58.200 0.151 0.000 0.981 21 S CB -0.174 63.088 63.200 0.104 0.000 0.818 21 S HN 0.259 nan 8.310 nan 0.000 0.472 22 R N 1.278 121.845 120.500 0.112 0.000 2.081 22 R HA 0.058 4.395 4.340 -0.004 0.000 0.235 22 R C 1.795 178.167 176.300 0.120 0.000 1.131 22 R CA 1.145 57.301 56.100 0.094 0.000 0.960 22 R CB -0.796 29.536 30.300 0.053 0.000 0.856 22 R HN 0.237 nan 8.270 nan 0.000 0.436 23 L N 0.181 121.499 121.223 0.159 0.000 2.156 23 L HA -0.016 4.321 4.340 -0.004 0.000 0.208 23 L C 1.964 178.960 176.870 0.210 0.000 1.095 23 L CA 1.131 56.091 54.840 0.200 0.000 0.770 23 L CB -1.008 41.247 42.059 0.327 0.000 0.914 23 L HN 0.255 nan 8.230 nan 0.000 0.439 24 L N -0.429 120.931 121.223 0.228 0.000 2.131 24 L HA -0.164 4.173 4.340 -0.004 0.000 0.210 24 L C 2.324 179.323 176.870 0.215 0.000 1.092 24 L CA 1.616 56.591 54.840 0.226 0.000 0.759 24 L CB -0.585 41.606 42.059 0.221 0.000 0.903 24 L HN 0.102 nan 8.230 nan 0.000 0.435 25 K N -0.077 120.434 120.400 0.184 0.000 2.280 25 K HA -0.069 4.248 4.320 -0.004 0.000 0.202 25 K C 1.412 178.090 176.600 0.129 0.000 1.047 25 K CA 0.761 57.144 56.287 0.160 0.000 0.942 25 K CB -0.224 32.352 32.500 0.126 0.000 0.739 25 K HN 0.407 nan 8.250 nan 0.000 0.457 26 E N 0.532 120.809 120.200 0.128 0.000 2.444 26 E HA 0.068 4.415 4.350 -0.004 0.000 0.191 26 E C -0.281 176.409 176.600 0.151 0.000 1.041 26 E CA -0.140 56.327 56.400 0.111 0.000 0.883 26 E CB 0.134 29.882 29.700 0.081 0.000 1.024 26 E HN 0.190 nan 8.360 nan 0.000 0.470 27 R N -0.730 119.870 120.500 0.168 0.000 3.656 27 R HA -0.117 4.221 4.340 -0.004 0.000 0.297 27 R C -0.523 175.919 176.300 0.236 0.000 1.166 27 R CA 0.311 56.524 56.100 0.189 0.000 0.799 27 R CB -2.400 28.011 30.300 0.184 0.000 1.285 27 R HN -0.070 nan 8.270 nan 0.000 0.477 28 V N 1.875 121.903 119.914 0.190 0.000 2.435 28 V HA 0.554 4.671 4.120 -0.004 0.000 0.290 28 V C 0.561 176.685 176.094 0.051 0.000 1.030 28 V CA -0.424 61.953 62.300 0.128 0.000 0.881 28 V CB 1.981 33.854 31.823 0.084 0.000 0.983 28 V HN 0.145 nan 8.190 nan 0.000 0.445 29 I N 4.431 124.975 120.570 -0.044 0.000 2.545 29 I HA 0.518 4.686 4.170 -0.004 0.000 0.292 29 I C -1.162 174.858 176.117 -0.162 0.000 1.040 29 I CA -0.384 60.910 61.300 -0.010 0.000 1.068 29 I CB 2.180 40.212 38.000 0.052 0.000 1.251 29 I HN 0.403 nan 8.210 nan 0.000 0.424 30 F N 5.940 125.958 119.950 0.114 0.000 2.469 30 F HA 0.486 5.011 4.527 -0.004 0.000 0.332 30 F C -0.345 175.477 175.800 0.037 0.000 1.103 30 F CA -0.811 57.247 58.000 0.096 0.000 0.979 30 F CB 1.650 40.658 39.000 0.014 0.000 1.137 30 F HN 0.154 nan 8.300 nan 0.000 0.463 31 L N 3.630 124.988 121.223 0.225 0.000 2.318 31 L HA 0.609 4.947 4.340 -0.004 0.000 0.277 31 L C -0.730 176.227 176.870 0.144 0.000 1.008 31 L CA -0.119 54.804 54.840 0.138 0.000 0.846 31 L CB 0.716 42.839 42.059 0.106 0.000 1.220 31 L HN 0.572 nan 8.230 nan 0.000 0.423 32 T N 3.582 118.196 114.554 0.101 0.000 2.848 32 T HA 0.843 5.190 4.350 -0.004 0.000 0.285 32 T C 0.050 174.780 174.700 0.050 0.000 0.995 32 T CA -0.048 62.100 62.100 0.081 0.000 0.970 32 T CB 1.547 70.446 68.868 0.052 0.000 0.976 32 T HN 1.122 nan 8.240 nan 0.000 0.441 33 G N 2.451 111.282 108.800 0.051 0.000 2.681 33 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.220 33 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.220 33 G C -0.638 174.286 174.900 0.041 0.000 1.353 33 G CA -0.893 44.231 45.100 0.040 0.000 0.872 33 G HN 0.835 nan 8.290 nan 0.000 0.557 34 Q N -0.783 119.039 119.800 0.036 0.000 2.330 34 Q HA 0.377 4.715 4.340 -0.004 0.000 0.279 34 Q C 0.452 176.474 176.000 0.037 0.000 1.024 34 Q CA -0.060 55.764 55.803 0.035 0.000 0.900 34 Q CB 1.042 29.800 28.738 0.033 0.000 1.221 34 Q HN 0.539 nan 8.270 nan 0.000 0.396 35 V N 3.629 123.565 119.914 0.036 0.000 2.461 35 V HA 0.186 4.304 4.120 -0.004 0.000 0.275 35 V C -0.147 175.964 176.094 0.027 0.000 1.047 35 V CA 0.016 62.337 62.300 0.035 0.000 0.955 35 V CB 0.797 32.642 31.823 0.037 0.000 0.988 35 V HN 0.851 nan 8.190 nan 0.000 0.471 36 E N 2.025 122.240 120.200 0.026 0.000 2.445 36 E HA 0.401 4.748 4.350 -0.004 0.000 0.279 36 E C -0.077 176.517 176.600 -0.010 0.000 1.018 36 E CA -0.767 55.642 56.400 0.015 0.000 0.816 36 E CB 0.549 30.270 29.700 0.034 0.000 1.356 36 E HN 0.169 nan 8.360 nan 0.000 0.462 37 D N -0.038 120.324 120.400 -0.064 0.000 2.154 37 D HA -0.210 4.427 4.640 -0.004 0.000 0.190 37 D C 1.343 177.508 176.300 -0.224 0.000 1.003 37 D CA 2.252 56.147 54.000 -0.174 0.000 0.849 37 D CB -0.340 40.280 40.800 -0.300 0.000 0.942 37 D HN 0.604 nan 8.370 nan 0.000 0.446 38 H N -0.586 118.492 119.070 0.014 0.000 2.363 38 H HA -0.050 4.504 4.556 -0.004 0.000 0.301 38 H C 2.122 177.457 175.328 0.013 0.000 1.074 38 H CA 1.644 57.699 56.048 0.013 0.000 1.354 38 H CB -0.164 29.604 29.762 0.009 0.000 1.397 38 H HN 0.210 nan 8.280 nan 0.000 0.516 39 M N -0.073 119.592 119.600 0.108 0.000 2.229 39 M HA 0.100 4.577 4.480 -0.004 0.000 0.264 39 M C 2.346 178.675 176.300 0.048 0.000 1.063 39 M CA 1.841 57.181 55.300 0.067 0.000 1.114 39 M CB -0.360 32.271 32.600 0.052 0.000 1.387 39 M HN 0.127 nan 8.290 nan 0.000 0.420 40 A N 0.580 123.420 122.820 0.033 0.000 1.898 40 A HA -0.135 4.183 4.320 -0.004 0.000 0.216 40 A C 2.141 179.741 177.584 0.028 0.000 1.181 40 A CA 2.081 54.135 52.037 0.029 0.000 0.620 40 A CB -1.254 17.755 19.000 0.014 0.000 0.819 40 A HN 0.663 nan 8.150 nan 0.000 0.442 41 N N -0.735 117.974 118.700 0.015 0.000 2.166 41 N HA -0.115 4.623 4.740 -0.004 0.000 0.186 41 N C 1.509 177.044 175.510 0.042 0.000 1.019 41 N CA 1.120 54.182 53.050 0.021 0.000 0.856 41 N CB -0.242 38.251 38.487 0.010 0.000 0.993 41 N HN 0.345 nan 8.380 nan 0.000 0.426 42 L N 0.384 121.637 121.223 0.049 0.000 2.093 42 L HA 0.033 4.370 4.340 -0.004 0.000 0.208 42 L C 1.706 178.606 176.870 0.050 0.000 1.085 42 L CA 1.296 56.164 54.840 0.047 0.000 0.755 42 L CB -0.287 41.796 42.059 0.040 0.000 0.904 42 L HN 0.267 nan 8.230 nan 0.000 0.435 43 I N -2.046 118.555 120.570 0.052 0.000 2.252 43 I HA -0.259 3.908 4.170 -0.004 0.000 0.245 43 I C 2.288 178.443 176.117 0.064 0.000 1.102 43 I CA 0.937 62.273 61.300 0.059 0.000 1.385 43 I CB -0.313 37.721 38.000 0.057 0.000 1.064 43 I HN 0.022 nan 8.210 nan 0.000 0.414 44 V N 1.112 121.061 119.914 0.058 0.000 2.287 44 V HA -0.327 3.790 4.120 -0.004 0.000 0.248 44 V C 2.729 178.870 176.094 0.077 0.000 1.053 44 V CA 2.093 64.430 62.300 0.061 0.000 1.027 44 V CB -1.042 30.810 31.823 0.048 0.000 0.646 44 V HN 0.507 nan 8.190 nan 0.000 0.447 45 A N -0.942 121.922 122.820 0.073 0.000 1.902 45 A HA -0.302 4.015 4.320 -0.004 0.000 0.217 45 A C 2.173 179.835 177.584 0.130 0.000 1.181 45 A CA 2.029 54.119 52.037 0.088 0.000 0.623 45 A CB -0.503 18.532 19.000 0.059 0.000 0.818 45 A HN 0.629 nan 8.150 nan 0.000 0.443 46 Q N -1.045 118.826 119.800 0.117 0.000 2.124 46 Q HA -0.128 4.210 4.340 -0.004 0.000 0.202 46 Q C 2.198 178.318 176.000 0.200 0.000 0.977 46 Q CA 1.740 57.645 55.803 0.171 0.000 0.850 46 Q CB -0.269 28.548 28.738 0.131 0.000 0.901 46 Q HN 0.731 nan 8.270 nan 0.000 0.429 47 M N -0.015 119.662 119.600 0.130 0.000 2.132 47 M HA -0.157 4.321 4.480 -0.004 0.000 0.263 47 M C 2.044 178.403 176.300 0.099 0.000 1.065 47 M CA 1.299 56.656 55.300 0.094 0.000 1.122 47 M CB -0.173 32.465 32.600 0.063 0.000 1.365 47 M HN 0.216 nan 8.290 nan 0.000 0.411 48 L N -0.993 120.305 121.223 0.126 0.000 2.093 48 L HA -0.193 4.144 4.340 -0.004 0.000 0.208 48 L C 2.498 179.448 176.870 0.132 0.000 1.085 48 L CA 1.055 55.968 54.840 0.123 0.000 0.755 48 L CB -0.668 41.470 42.059 0.131 0.000 0.904 48 L HN 0.220 nan 8.230 nan 0.000 0.435 49 F N 0.930 120.904 119.950 0.041 0.000 2.075 49 F HA -0.224 4.301 4.527 -0.004 0.000 0.297 49 F C 2.192 178.012 175.800 0.033 0.000 1.113 49 F CA 1.585 59.608 58.000 0.038 0.000 1.218 49 F CB -0.325 38.701 39.000 0.043 0.000 0.984 49 F HN -0.144 nan 8.300 nan 0.000 0.472 50 L N 0.216 121.383 121.223 -0.093 0.000 2.083 50 L HA -0.220 4.118 4.340 -0.004 0.000 0.209 50 L C 2.566 179.328 176.870 -0.181 0.000 1.083 50 L CA 1.927 56.648 54.840 -0.199 0.000 0.752 50 L CB -0.950 41.103 42.059 -0.010 0.000 0.899 50 L HN 0.309 nan 8.230 nan 0.000 0.433 51 E N 0.661 120.802 120.200 -0.099 0.000 2.085 51 E HA -0.266 4.082 4.350 -0.004 0.000 0.194 51 E C 2.201 178.733 176.600 -0.114 0.000 0.994 51 E CA 1.340 57.687 56.400 -0.089 0.000 0.801 51 E CB -0.012 29.658 29.700 -0.050 0.000 0.743 51 E HN 0.457 nan 8.360 nan 0.000 0.453 52 A N 1.141 123.884 122.820 -0.128 0.000 1.972 52 A HA -0.216 4.102 4.320 -0.004 0.000 0.219 52 A C 2.059 179.533 177.584 -0.183 0.000 1.169 52 A CA 1.543 53.506 52.037 -0.125 0.000 0.635 52 A CB -0.521 18.430 19.000 -0.082 0.000 0.810 52 A HN 0.474 nan 8.150 nan 0.000 0.446 53 E N -0.683 119.330 120.200 -0.312 0.000 2.072 53 E HA -0.160 4.187 4.350 -0.004 0.000 0.191 53 E C -0.187 176.317 176.600 -0.159 0.000 0.985 53 E CA 0.972 57.196 56.400 -0.294 0.000 0.801 53 E CB 0.059 29.500 29.700 -0.431 0.000 0.750 53 E HN 0.477 nan 8.360 nan 0.000 0.452 54 N N -1.011 117.606 118.700 -0.138 0.000 2.976 54 N HA 0.066 4.803 4.740 -0.004 0.000 0.249 54 N C -2.563 172.896 175.510 -0.085 0.000 1.258 54 N CA -0.988 52.008 53.050 -0.089 0.000 0.864 54 N CB 1.760 40.207 38.487 -0.067 0.000 1.551 54 N HN -0.125 nan 8.380 nan 0.000 0.607 55 P HA 0.008 nan 4.420 nan 0.000 0.237 55 P C 0.562 177.815 177.300 -0.078 0.000 1.178 55 P CA 0.801 63.852 63.100 -0.082 0.000 0.766 55 P CB 0.703 32.354 31.700 -0.082 0.000 0.876 56 E N -0.011 120.150 120.200 -0.065 0.000 2.340 56 E HA 0.058 4.405 4.350 -0.004 0.000 0.198 56 E C 0.481 177.048 176.600 -0.055 0.000 0.961 56 E CA 0.006 56.372 56.400 -0.057 0.000 0.905 56 E CB 0.285 29.959 29.700 -0.044 0.000 0.884 56 E HN 0.153 nan 8.360 nan 0.000 0.491 57 K N 1.773 122.143 120.400 -0.051 0.000 2.237 57 K HA 0.091 4.409 4.320 -0.004 0.000 0.270 57 K C -0.569 175.983 176.600 -0.080 0.000 1.015 57 K CA -0.559 55.703 56.287 -0.042 0.000 0.949 57 K CB 0.764 33.256 32.500 -0.014 0.000 0.976 57 K HN 0.011 nan 8.250 nan 0.000 0.472 58 D N 1.465 121.800 120.400 -0.107 0.000 2.368 58 D HA 0.172 4.809 4.640 -0.004 0.000 0.240 58 D C 0.059 176.158 176.300 -0.334 0.000 1.169 58 D CA 0.233 54.082 54.000 -0.251 0.000 0.906 58 D CB 0.617 41.203 40.800 -0.356 0.000 1.187 58 D HN 0.250 nan 8.370 nan 0.000 0.435 59 I N 1.076 121.395 120.570 -0.420 0.000 2.530 59 I HA 0.249 4.416 4.170 -0.004 0.000 0.297 59 I C -0.918 174.880 176.117 -0.532 0.000 1.011 59 I CA -0.909 60.206 61.300 -0.310 0.000 1.107 59 I CB 1.300 39.216 38.000 -0.140 0.000 1.285 59 I HN 0.177 nan 8.210 nan 0.000 0.436 60 Y N 5.782 126.056 120.300 -0.042 0.000 2.328 60 Y HA 0.502 5.050 4.550 -0.004 0.000 0.337 60 Y C -0.477 175.347 175.900 -0.127 0.000 0.966 60 Y CA -0.795 57.246 58.100 -0.097 0.000 1.136 60 Y CB 1.571 39.970 38.460 -0.103 0.000 1.170 60 Y HN 0.302 nan 8.280 nan 0.000 0.470 61 L N 4.895 126.083 121.223 -0.059 0.000 2.294 61 L HA 0.504 4.842 4.340 -0.004 0.000 0.283 61 L C -1.600 175.207 176.870 -0.105 0.000 1.015 61 L CA -0.795 54.010 54.840 -0.058 0.000 0.831 61 L CB 0.066 42.102 42.059 -0.037 0.000 1.217 61 L HN 0.482 nan 8.230 nan 0.000 0.420 62 Y N 5.403 125.637 120.300 -0.111 0.000 2.316 62 Y HA 0.521 5.068 4.550 -0.004 0.000 0.331 62 Y C 0.090 176.022 175.900 0.053 0.000 1.083 62 Y CA 0.108 58.188 58.100 -0.034 0.000 1.206 62 Y CB 1.142 39.546 38.460 -0.093 0.000 1.195 62 Y HN 0.434 nan 8.280 nan 0.000 0.497 63 I N 3.891 124.586 120.570 0.208 0.000 2.418 63 I HA 0.264 4.432 4.170 -0.004 0.000 0.287 63 I C -0.743 175.474 176.117 0.167 0.000 1.008 63 I CA -0.686 60.710 61.300 0.159 0.000 1.104 63 I CB 1.539 39.593 38.000 0.091 0.000 1.264 63 I HN 0.542 nan 8.210 nan 0.000 0.438 64 N N 4.492 123.284 118.700 0.154 0.000 2.640 64 N HA 0.355 5.092 4.740 -0.004 0.000 0.262 64 N C -1.678 173.889 175.510 0.094 0.000 1.174 64 N CA -0.129 52.996 53.050 0.125 0.000 0.791 64 N CB 1.454 40.022 38.487 0.135 0.000 1.279 64 N HN 0.572 nan 8.380 nan 0.000 0.535 65 S N 2.625 118.371 115.700 0.076 0.000 2.541 65 S HA 0.617 5.085 4.470 -0.004 0.000 0.271 65 S C -2.511 172.115 174.600 0.043 0.000 1.133 65 S CA -1.066 57.169 58.200 0.059 0.000 0.876 65 S CB 1.754 64.990 63.200 0.061 0.000 1.105 65 S HN 0.334 nan 8.310 nan 0.000 0.470 66 P HA 0.322 nan 4.420 nan 0.000 0.261 66 P C 0.823 178.127 177.300 0.006 0.000 1.268 66 P CA 0.790 63.904 63.100 0.024 0.000 0.833 66 P CB -0.022 31.698 31.700 0.035 0.000 1.231 67 G N -1.057 107.753 108.800 0.015 0.000 2.428 67 G HA2 0.292 4.249 3.960 -0.004 0.000 0.202 67 G HA3 0.292 4.249 3.960 -0.004 0.000 0.202 67 G C -0.247 174.668 174.900 0.026 0.000 1.247 67 G CA -0.280 44.827 45.100 0.012 0.000 1.020 67 G HN 0.591 nan 8.290 nan 0.000 0.529 68 G N -2.749 106.066 108.800 0.026 0.000 2.441 68 G HA2 0.515 4.472 3.960 -0.004 0.000 0.222 68 G HA3 0.515 4.472 3.960 -0.004 0.000 0.222 68 G C -0.560 174.349 174.900 0.015 0.000 1.254 68 G CA 0.619 45.734 45.100 0.025 0.000 0.959 68 G HN 1.870 nan 8.290 nan 0.000 0.474 69 V N 2.214 122.133 119.914 0.009 0.000 2.529 69 V HA 0.166 4.284 4.120 -0.004 0.000 0.292 69 V C 1.930 178.012 176.094 -0.020 0.000 1.028 69 V CA 0.316 62.614 62.300 -0.003 0.000 1.074 69 V CB 0.706 32.528 31.823 -0.003 0.000 0.958 69 V HN 0.587 nan 8.190 nan 0.000 0.481 70 I N 3.911 124.457 120.570 -0.039 0.000 2.179 70 I HA -0.221 3.947 4.170 -0.004 0.000 0.242 70 I C 2.643 178.720 176.117 -0.067 0.000 1.088 70 I CA 1.984 63.237 61.300 -0.078 0.000 1.357 70 I CB -0.435 37.501 38.000 -0.107 0.000 1.051 70 I HN 0.922 nan 8.210 nan 0.000 0.409 71 T N -0.557 113.969 114.554 -0.047 0.000 2.833 71 T HA -0.133 4.215 4.350 -0.004 0.000 0.269 71 T C 1.948 176.637 174.700 -0.019 0.000 1.054 71 T CA 1.079 63.158 62.100 -0.034 0.000 1.135 71 T CB -0.496 68.355 68.868 -0.028 0.000 0.869 71 T HN 0.365 nan 8.240 nan 0.000 0.466 72 A N 1.801 124.611 122.820 -0.017 0.000 1.898 72 A HA 0.308 4.625 4.320 -0.004 0.000 0.216 72 A C 2.749 180.345 177.584 0.019 0.000 1.181 72 A CA 1.482 53.515 52.037 -0.007 0.000 0.620 72 A CB -1.534 17.459 19.000 -0.012 0.000 0.819 72 A HN 0.606 nan 8.150 nan 0.000 0.442 73 G N -1.003 107.808 108.800 0.020 0.000 2.408 73 G HA2 -0.158 3.799 3.960 -0.004 0.000 0.217 73 G HA3 -0.158 3.799 3.960 -0.004 0.000 0.217 73 G C 1.420 176.384 174.900 0.106 0.000 1.150 73 G CA 1.189 46.325 45.100 0.060 0.000 0.776 73 G HN 0.322 nan 8.290 nan 0.000 0.542 74 M N 2.082 121.716 119.600 0.056 0.000 2.296 74 M HA -0.041 4.436 4.480 -0.004 0.000 0.265 74 M C 2.867 179.258 176.300 0.151 0.000 1.064 74 M CA 1.385 56.750 55.300 0.108 0.000 1.109 74 M CB -0.996 31.610 32.600 0.011 0.000 1.396 74 M HN 0.429 nan 8.290 nan 0.000 0.430 75 S N 0.293 116.045 115.700 0.086 0.000 2.382 75 S HA -0.077 4.390 4.470 -0.004 0.000 0.228 75 S C 1.973 176.626 174.600 0.090 0.000 1.027 75 S CA 0.930 59.171 58.200 0.068 0.000 0.991 75 S CB -0.752 62.464 63.200 0.028 0.000 0.823 75 S HN 0.496 nan 8.310 nan 0.000 0.469 76 I N 0.060 120.695 120.570 0.107 0.000 2.286 76 I HA -0.085 4.082 4.170 -0.004 0.000 0.245 76 I C 2.535 178.726 176.117 0.123 0.000 1.104 76 I CA 1.595 62.955 61.300 0.101 0.000 1.397 76 I CB -0.525 37.535 38.000 0.101 0.000 1.072 76 I HN 0.288 nan 8.210 nan 0.000 0.417 77 Y N 2.140 122.491 120.300 0.086 0.000 2.097 77 Y HA -0.339 4.208 4.550 -0.005 0.000 0.282 77 Y C 2.195 178.148 175.900 0.088 0.000 1.152 77 Y CA 1.980 60.141 58.100 0.102 0.000 1.136 77 Y CB -0.247 38.343 38.460 0.217 0.000 0.975 77 Y HN 0.172 nan 8.280 nan 0.000 0.498 78 D N -0.993 119.537 120.400 0.217 0.000 2.178 78 D HA -0.123 4.514 4.640 -0.004 0.000 0.202 78 D C 2.099 178.431 176.300 0.053 0.000 0.974 78 D CA 1.717 55.790 54.000 0.120 0.000 0.841 78 D CB -0.296 40.599 40.800 0.158 0.000 0.953 78 D HN 0.399 nan 8.370 nan 0.000 0.478 79 T N 0.581 115.168 114.554 0.055 0.000 2.777 79 T HA -0.070 4.277 4.350 -0.004 0.000 0.266 79 T C 2.131 176.866 174.700 0.058 0.000 1.040 79 T CA 0.741 62.895 62.100 0.090 0.000 1.141 79 T CB -0.072 68.840 68.868 0.073 0.000 0.868 79 T HN 0.126 nan 8.240 nan 0.000 0.444 80 M N 0.921 120.498 119.600 -0.040 0.000 2.108 80 M HA -0.137 4.341 4.480 -0.004 0.000 0.261 80 M C 2.493 178.720 176.300 -0.122 0.000 1.066 80 M CA 1.383 56.623 55.300 -0.101 0.000 1.107 80 M CB -0.281 32.213 32.600 -0.177 0.000 1.356 80 M HN 0.095 nan 8.290 nan 0.000 0.406 81 Q N -0.906 118.795 119.800 -0.165 0.000 2.187 81 Q HA -0.043 4.294 4.340 -0.004 0.000 0.199 81 Q C 1.885 177.885 176.000 -0.000 0.000 0.957 81 Q CA 1.222 56.954 55.803 -0.118 0.000 0.857 81 Q CB -0.609 28.033 28.738 -0.161 0.000 0.929 81 Q HN 0.513 nan 8.270 nan 0.000 0.453 82 F N 2.386 122.288 119.950 -0.080 0.000 2.128 82 F HA 0.008 4.532 4.527 -0.005 0.000 0.295 82 F C 1.236 177.010 175.800 -0.043 0.000 1.100 82 F CA 0.034 58.007 58.000 -0.045 0.000 1.260 82 F CB -0.047 38.938 39.000 -0.025 0.000 1.009 82 F HN -0.013 nan 8.300 nan 0.000 0.476 83 I N -0.320 120.176 120.570 -0.123 0.000 2.938 83 I HA 0.060 4.227 4.170 -0.004 0.000 0.285 83 I C 1.535 177.512 176.117 -0.233 0.000 1.182 83 I CA -0.447 60.720 61.300 -0.222 0.000 1.388 83 I CB 0.681 38.647 38.000 -0.056 0.000 1.390 83 I HN -0.005 nan 8.210 nan 0.000 0.600 84 K N 3.586 123.851 120.400 -0.224 0.000 2.025 84 K HA 0.124 4.441 4.320 -0.004 0.000 0.207 84 K C -1.691 174.830 176.600 -0.132 0.000 1.049 84 K CA 0.798 56.979 56.287 -0.176 0.000 0.933 84 K CB -1.304 31.103 32.500 -0.154 0.000 0.714 84 K HN 0.608 nan 8.250 nan 0.000 0.438 85 P HA 0.041 nan 4.420 nan 0.000 0.269 85 P C -1.035 176.193 177.300 -0.121 0.000 1.209 85 P CA 0.002 63.035 63.100 -0.112 0.000 0.776 85 P CB 0.536 32.172 31.700 -0.107 0.000 0.876 86 D N 0.580 120.905 120.400 -0.126 0.000 2.345 86 D HA 0.168 4.805 4.640 -0.004 0.000 0.247 86 D C -0.393 175.804 176.300 -0.171 0.000 1.108 86 D CA 0.177 54.096 54.000 -0.134 0.000 0.894 86 D CB 0.554 41.279 40.800 -0.124 0.000 1.203 86 D HN -0.069 nan 8.370 nan 0.000 0.430 87 V N 1.994 121.811 119.914 -0.162 0.000 2.334 87 V HA 0.193 4.310 4.120 -0.004 0.000 0.281 87 V C 0.363 176.350 176.094 -0.178 0.000 1.016 87 V CA -0.660 61.532 62.300 -0.179 0.000 0.832 87 V CB 1.415 33.157 31.823 -0.136 0.000 0.999 87 V HN 0.464 nan 8.190 nan 0.000 0.439 88 S N 4.335 119.899 115.700 -0.227 0.000 2.513 88 S HA 0.564 5.032 4.470 -0.004 0.000 0.276 88 S C 0.254 174.806 174.600 -0.081 0.000 1.254 88 S CA -0.345 57.776 58.200 -0.132 0.000 1.053 88 S CB 0.689 63.822 63.200 -0.112 0.000 0.958 88 S HN 0.948 nan 8.310 nan 0.000 0.491 89 T N 2.572 117.091 114.554 -0.057 0.000 2.855 89 T HA 0.748 5.095 4.350 -0.004 0.000 0.281 89 T C -0.595 174.101 174.700 -0.007 0.000 1.007 89 T CA -0.736 61.328 62.100 -0.060 0.000 1.009 89 T CB 0.834 69.656 68.868 -0.076 0.000 0.983 89 T HN 0.435 nan 8.240 nan 0.000 0.455 90 I N 1.801 122.322 120.570 -0.083 0.000 2.512 90 I HA 0.365 4.532 4.170 -0.004 0.000 0.287 90 I C -0.181 175.943 176.117 0.011 0.000 1.069 90 I CA -0.655 60.608 61.300 -0.063 0.000 1.056 90 I CB 1.836 39.603 38.000 -0.389 0.000 1.229 90 I HN 0.900 nan 8.210 nan 0.000 0.429 91 C N 8.907 128.253 119.300 0.076 0.000 2.347 91 C HA 0.814 5.271 4.460 -0.004 0.000 0.353 91 C C 0.134 175.207 174.990 0.139 0.000 1.273 91 C CA -0.537 58.543 59.018 0.103 0.000 1.861 91 C CB -0.669 27.117 27.740 0.077 0.000 2.420 91 C HN 0.811 nan 8.230 nan 0.000 0.542 92 M N 6.445 126.148 119.600 0.172 0.000 2.263 92 M HA 0.671 5.149 4.480 -0.004 0.000 0.295 92 M C 0.449 176.825 176.300 0.126 0.000 1.028 92 M CA 0.391 55.790 55.300 0.165 0.000 0.921 92 M CB 1.660 34.399 32.600 0.230 0.000 1.601 92 M HN 1.043 nan 8.290 nan 0.000 0.440 93 G N 2.901 111.758 108.800 0.094 0.000 4.951 93 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.295 93 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.295 93 G C -0.395 174.550 174.900 0.076 0.000 1.540 93 G CA 0.572 45.718 45.100 0.077 0.000 1.044 93 G HN 1.272 nan 8.290 nan 0.000 0.731 94 Q N -0.742 119.107 119.800 0.081 0.000 2.435 94 Q HA 0.727 5.064 4.340 -0.004 0.000 0.282 94 Q C -1.077 174.964 176.000 0.069 0.000 1.020 94 Q CA -0.391 55.458 55.803 0.077 0.000 0.820 94 Q CB 1.927 30.713 28.738 0.081 0.000 1.436 94 Q HN 2.024 nan 8.270 nan 0.000 0.395 95 A N 1.021 123.873 122.820 0.052 0.000 2.522 95 A HA 0.825 5.143 4.320 -0.004 0.000 0.285 95 A C -1.120 176.463 177.584 -0.001 0.000 1.198 95 A CA -0.027 52.032 52.037 0.035 0.000 0.742 95 A CB 1.016 20.038 19.000 0.036 0.000 1.176 95 A HN 0.903 nan 8.150 nan 0.000 0.444 96 A N 1.959 124.766 122.820 -0.022 0.000 2.365 96 A HA 0.887 5.205 4.320 -0.004 0.000 0.318 96 A C 0.790 178.295 177.584 -0.133 0.000 1.091 96 A CA 0.325 52.302 52.037 -0.101 0.000 0.763 96 A CB 0.513 19.454 19.000 -0.099 0.000 1.248 96 A HN 2.058 nan 8.150 nan 0.000 0.442 97 S N 0.130 115.677 115.700 -0.254 0.000 4.114 97 S HA -0.346 4.121 4.470 -0.004 0.000 0.618 97 S C 1.470 176.036 174.600 -0.056 0.000 1.937 97 S CA 1.797 59.836 58.200 -0.268 0.000 4.228 97 S CB -1.299 61.723 63.200 -0.297 0.000 0.216 97 S HN 1.858 nan 8.310 nan 0.000 0.528 98 M N 3.011 122.601 119.600 -0.018 0.000 2.267 98 M HA 0.027 4.504 4.480 -0.004 0.000 0.263 98 M C 1.833 178.197 176.300 0.108 0.000 1.063 98 M CA 2.528 57.855 55.300 0.045 0.000 1.090 98 M CB -1.283 31.325 32.600 0.013 0.000 1.392 98 M HN 0.619 nan 8.290 nan 0.000 0.422 99 G N -0.993 107.840 108.800 0.055 0.000 2.408 99 G HA2 -0.032 3.925 3.960 -0.004 0.000 0.217 99 G HA3 -0.032 3.925 3.960 -0.004 0.000 0.217 99 G C 1.530 176.467 174.900 0.062 0.000 1.150 99 G CA 0.788 45.925 45.100 0.062 0.000 0.776 99 G HN 0.659 nan 8.290 nan 0.000 0.542 100 A N 0.199 123.045 122.820 0.043 0.000 1.969 100 A HA 0.152 4.469 4.320 -0.004 0.000 0.218 100 A C 2.105 179.726 177.584 0.062 0.000 1.169 100 A CA 1.281 53.336 52.037 0.030 0.000 0.635 100 A CB -0.462 18.533 19.000 -0.010 0.000 0.810 100 A HN 0.350 nan 8.150 nan 0.000 0.445 101 F N 0.643 120.572 119.950 -0.035 0.000 2.075 101 F HA -0.114 4.410 4.527 -0.004 0.000 0.297 101 F C 1.901 177.692 175.800 -0.015 0.000 1.113 101 F CA 1.751 59.733 58.000 -0.030 0.000 1.218 101 F CB -0.236 38.741 39.000 -0.039 0.000 0.984 101 F HN 0.127 nan 8.300 nan 0.000 0.472 102 L N -0.347 120.958 121.223 0.137 0.000 2.191 102 L HA -0.185 4.152 4.340 -0.004 0.000 0.212 102 L C 2.340 179.168 176.870 -0.070 0.000 1.103 102 L CA 0.654 55.523 54.840 0.048 0.000 0.769 102 L CB -0.743 41.391 42.059 0.124 0.000 0.908 102 L HN 0.298 nan 8.230 nan 0.000 0.438 103 L N -0.579 120.613 121.223 -0.053 0.000 2.027 103 L HA -0.188 4.149 4.340 -0.004 0.000 0.206 103 L C 2.465 179.256 176.870 -0.131 0.000 1.074 103 L CA 2.145 56.944 54.840 -0.067 0.000 0.745 103 L CB -0.798 41.245 42.059 -0.025 0.000 0.898 103 L HN 0.065 nan 8.230 nan 0.000 0.433 104 T N -1.084 113.367 114.554 -0.172 0.000 3.072 104 T HA 0.018 4.365 4.350 -0.004 0.000 0.266 104 T C 1.556 176.035 174.700 -0.369 0.000 1.127 104 T CA 0.861 62.840 62.100 -0.202 0.000 1.107 104 T CB -0.263 68.516 68.868 -0.149 0.000 0.910 104 T HN 0.515 nan 8.240 nan 0.000 0.513 105 A N 0.259 122.774 122.820 -0.508 0.000 2.238 105 A HA 0.514 4.831 4.320 -0.004 0.000 0.208 105 A C 1.371 178.739 177.584 -0.360 0.000 1.177 105 A CA 0.315 51.929 52.037 -0.705 0.000 0.804 105 A CB -0.573 18.134 19.000 -0.488 0.000 0.823 105 A HN 0.539 nan 8.150 nan 0.000 0.482 106 G N -0.922 107.740 108.800 -0.230 0.000 2.651 106 G HA2 0.457 4.415 3.960 -0.004 0.000 0.260 106 G HA3 0.457 4.415 3.960 -0.004 0.000 0.260 106 G C 0.424 175.250 174.900 -0.123 0.000 1.216 106 G CA 0.017 45.018 45.100 -0.165 0.000 0.913 106 G HN 0.807 nan 8.290 nan 0.000 0.535 107 A N 0.036 122.784 122.820 -0.120 0.000 2.546 107 A HA 0.380 4.697 4.320 -0.004 0.000 0.243 107 A C 0.839 178.362 177.584 -0.102 0.000 1.063 107 A CA 0.073 52.051 52.037 -0.098 0.000 0.757 107 A CB -0.003 18.933 19.000 -0.106 0.000 0.991 107 A HN 0.808 nan 8.150 nan 0.000 0.503 108 K N 2.335 122.692 120.400 -0.071 0.000 2.491 108 K HA 0.300 4.617 4.320 -0.004 0.000 0.279 108 K C 1.218 177.757 176.600 -0.103 0.000 1.026 108 K CA 1.405 57.645 56.287 -0.078 0.000 1.070 108 K CB -0.273 32.194 32.500 -0.056 0.000 0.887 108 K HN 1.827 nan 8.250 nan 0.000 0.481 109 G N 3.836 112.551 108.800 -0.142 0.000 2.217 109 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.246 109 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.246 109 G C 0.244 174.991 174.900 -0.255 0.000 0.990 109 G CA 0.511 45.519 45.100 -0.153 0.000 0.627 109 G HN 0.624 nan 8.290 nan 0.000 0.522 110 K N 0.218 120.436 120.400 -0.303 0.000 2.618 110 K HA 0.286 4.604 4.320 -0.004 0.000 0.207 110 K C 0.409 176.654 176.600 -0.592 0.000 1.058 110 K CA -0.363 55.700 56.287 -0.373 0.000 1.086 110 K CB 0.749 33.192 32.500 -0.095 0.000 0.827 110 K HN 0.262 nan 8.250 nan 0.000 0.481 111 R N 0.761 120.809 120.500 -0.754 0.000 2.343 111 R HA 0.442 4.779 4.340 -0.004 0.000 0.320 111 R C -0.939 174.954 176.300 -0.679 0.000 0.956 111 R CA -0.443 55.353 56.100 -0.506 0.000 0.836 111 R CB 0.770 30.907 30.300 -0.273 0.000 1.151 111 R HN -0.084 nan 8.270 nan 0.000 0.450 112 F N 0.537 120.465 119.950 -0.037 0.000 2.603 112 F HA 0.527 5.052 4.527 -0.004 0.000 0.317 112 F C -0.113 175.676 175.800 -0.018 0.000 1.066 112 F CA -0.921 57.065 58.000 -0.024 0.000 0.941 112 F CB 1.697 40.679 39.000 -0.028 0.000 1.291 112 F HN 0.324 nan 8.300 nan 0.000 0.472 113 C N 2.203 121.625 119.300 0.204 0.000 2.507 113 C HA 0.678 5.135 4.460 -0.004 0.000 0.319 113 C C -0.033 175.023 174.990 0.109 0.000 1.208 113 C CA -0.949 58.142 59.018 0.123 0.000 1.619 113 C CB 1.324 29.115 27.740 0.085 0.000 2.230 113 C HN 0.628 nan 8.230 nan 0.000 0.492 114 L N 4.016 125.290 121.223 0.086 0.000 2.439 114 L HA 0.264 4.601 4.340 -0.004 0.000 0.261 114 L C -1.272 175.622 176.870 0.040 0.000 1.153 114 L CA -1.156 53.718 54.840 0.055 0.000 0.808 114 L CB 0.784 42.882 42.059 0.065 0.000 1.126 114 L HN 0.474 nan 8.230 nan 0.000 0.460 115 P HA -0.166 nan 4.420 nan 0.000 0.216 115 P C 0.135 177.445 177.300 0.017 0.000 1.154 115 P CA 1.590 64.695 63.100 0.007 0.000 0.865 115 P CB 0.118 31.805 31.700 -0.022 0.000 0.789 116 N N -1.853 116.859 118.700 0.019 0.000 2.238 116 N HA 0.069 4.806 4.740 -0.004 0.000 0.222 116 N C -0.112 175.418 175.510 0.033 0.000 1.133 116 N CA -0.210 52.853 53.050 0.022 0.000 0.854 116 N CB 0.113 38.609 38.487 0.014 0.000 1.041 116 N HN 0.150 nan 8.380 nan 0.000 0.510 117 S N 0.762 116.489 115.700 0.045 0.000 2.645 117 S HA 0.518 4.986 4.470 -0.004 0.000 0.266 117 S C 0.188 174.823 174.600 0.058 0.000 1.258 117 S CA -0.816 57.419 58.200 0.057 0.000 0.990 117 S CB 1.272 64.515 63.200 0.071 0.000 0.967 117 S HN 0.386 nan 8.310 nan 0.000 0.556 118 R N -0.985 119.558 120.500 0.071 0.000 2.774 118 R HA 0.813 5.151 4.340 -0.004 0.000 0.272 118 R C -1.948 174.406 176.300 0.090 0.000 1.000 118 R CA -1.051 55.102 56.100 0.088 0.000 0.906 118 R CB 1.328 31.695 30.300 0.112 0.000 1.227 118 R HN 0.457 nan 8.270 nan 0.000 0.468 119 V N 2.209 122.172 119.914 0.082 0.000 2.864 119 V HA 0.610 4.728 4.120 -0.004 0.000 0.314 119 V C -0.453 175.628 176.094 -0.022 0.000 1.073 119 V CA -0.942 61.373 62.300 0.025 0.000 0.956 119 V CB 1.944 33.766 31.823 -0.002 0.000 1.023 119 V HN 0.840 nan 8.190 nan 0.000 0.435 120 M N 5.410 124.925 119.600 -0.142 0.000 2.324 120 M HA 0.671 5.148 4.480 -0.004 0.000 0.288 120 M C -1.782 174.321 176.300 -0.328 0.000 1.097 120 M CA -0.525 54.554 55.300 -0.369 0.000 0.928 120 M CB 1.896 34.128 32.600 -0.613 0.000 1.648 120 M HN 0.797 nan 8.290 nan 0.000 0.460 121 I N 1.449 121.834 120.570 -0.308 0.000 2.740 121 I HA 0.761 4.929 4.170 -0.004 0.000 0.303 121 I C -1.114 174.922 176.117 -0.135 0.000 1.044 121 I CA -0.458 60.713 61.300 -0.214 0.000 1.064 121 I CB 2.309 40.246 38.000 -0.104 0.000 1.249 121 I HN 0.968 nan 8.210 nan 0.000 0.433 122 H N 2.092 121.112 119.070 -0.083 0.000 2.917 122 H HA 0.401 4.954 4.556 -0.004 0.000 0.269 122 H C -1.781 173.519 175.328 -0.047 0.000 1.488 122 H CA -1.155 54.849 56.048 -0.073 0.000 1.173 122 H CB 1.195 30.902 29.762 -0.092 0.000 1.868 122 H HN 0.782 nan 8.280 nan 0.000 0.600 123 Q N 0.372 120.217 119.800 0.076 0.000 2.180 123 Q HA 0.572 4.909 4.340 -0.004 0.000 0.241 123 Q C -2.761 173.176 176.000 -0.106 0.000 0.970 123 Q CA -1.986 53.812 55.803 -0.009 0.000 0.919 123 Q CB 1.311 30.021 28.738 -0.047 0.000 1.222 123 Q HN 0.308 nan 8.270 nan 0.000 0.482 124 P HA 0.095 nan 4.420 nan 0.000 0.269 124 P C -1.153 176.073 177.300 -0.123 0.000 1.215 124 P CA 0.060 63.111 63.100 -0.083 0.000 0.780 124 P CB 0.451 32.111 31.700 -0.067 0.000 0.898 125 L N 1.339 122.500 121.223 -0.104 0.000 2.333 125 L HA 0.893 5.231 4.340 -0.004 0.000 0.269 125 L C 0.766 177.610 176.870 -0.043 0.000 1.010 125 L CA -0.232 54.553 54.840 -0.092 0.000 0.818 125 L CB 2.224 44.222 42.059 -0.102 0.000 1.306 125 L HN 0.550 nan 8.230 nan 0.000 0.430 126 G N -0.096 108.688 108.800 -0.027 0.000 2.554 126 G HA2 0.715 4.673 3.960 -0.004 0.000 0.306 126 G HA3 0.715 4.673 3.960 -0.004 0.000 0.306 126 G C -1.529 173.379 174.900 0.012 0.000 1.320 126 G CA -0.130 44.969 45.100 -0.001 0.000 0.800 126 G HN 0.875 nan 8.290 nan 0.000 0.481 127 G N -1.728 107.095 108.800 0.038 0.000 2.633 127 G HA2 0.628 4.585 3.960 -0.004 0.000 0.299 127 G HA3 0.628 4.585 3.960 -0.004 0.000 0.299 127 G C -2.262 172.699 174.900 0.102 0.000 1.501 127 G CA -0.330 44.799 45.100 0.048 0.000 0.887 127 G HN 1.334 nan 8.290 nan 0.000 0.561 128 Y N 0.239 120.498 120.300 -0.068 0.000 2.644 128 Y HA 0.780 5.328 4.550 -0.004 0.000 0.338 128 Y C -0.963 174.883 175.900 -0.090 0.000 1.119 128 Y CA -0.800 57.228 58.100 -0.120 0.000 1.060 128 Y CB 2.302 40.659 38.460 -0.172 0.000 1.294 128 Y HN 0.609 nan 8.280 nan 0.000 0.472 129 Q N 1.829 121.022 119.800 -1.013 0.000 2.295 129 Q HA 0.643 4.981 4.340 -0.004 0.000 0.268 129 Q C -0.945 174.526 176.000 -0.880 0.000 1.010 129 Q CA -0.430 54.985 55.803 -0.646 0.000 0.856 129 Q CB 2.778 31.287 28.738 -0.382 0.000 1.349 129 Q HN 1.110 nan 8.270 nan 0.000 0.412 130 G N 1.110 109.679 108.800 -0.385 0.000 2.368 130 G HA2 0.008 3.965 3.960 -0.004 0.000 0.269 130 G HA3 0.008 3.965 3.960 -0.004 0.000 0.269 130 G C -1.519 173.379 174.900 -0.002 0.000 1.291 130 G CA -0.907 44.081 45.100 -0.187 0.000 0.903 130 G HN 0.414 nan 8.290 nan 0.000 0.483 131 Q N -0.074 119.767 119.800 0.069 0.000 2.394 131 Q HA 0.481 4.818 4.340 -0.004 0.000 0.248 131 Q C 1.646 177.707 176.000 0.103 0.000 0.992 131 Q CA 0.117 55.962 55.803 0.070 0.000 0.888 131 Q CB 1.569 30.347 28.738 0.065 0.000 1.257 131 Q HN 0.893 nan 8.270 nan 0.000 0.462 132 A N 2.065 124.926 122.820 0.068 0.000 1.917 132 A HA -0.216 4.101 4.320 -0.004 0.000 0.219 132 A C 2.015 179.641 177.584 0.070 0.000 1.182 132 A CA 2.347 54.423 52.037 0.065 0.000 0.633 132 A CB -0.759 18.265 19.000 0.040 0.000 0.819 132 A HN 0.844 nan 8.150 nan 0.000 0.448 133 T N 0.191 114.781 114.554 0.061 0.000 2.746 133 T HA -0.127 4.220 4.350 -0.004 0.000 0.267 133 T C 1.442 176.180 174.700 0.064 0.000 1.039 133 T CA 1.545 63.675 62.100 0.049 0.000 1.142 133 T CB -0.379 68.512 68.868 0.039 0.000 0.866 133 T HN 0.515 nan 8.240 nan 0.000 0.444 134 D N 0.780 121.251 120.400 0.119 0.000 2.183 134 D HA 0.071 4.708 4.640 -0.004 0.000 0.203 134 D C 2.097 178.471 176.300 0.124 0.000 0.969 134 D CA 0.546 54.641 54.000 0.158 0.000 0.842 134 D CB -0.244 40.737 40.800 0.302 0.000 0.957 134 D HN 0.362 nan 8.370 nan 0.000 0.484 135 I N 1.198 121.890 120.570 0.203 0.000 2.286 135 I HA -0.210 3.958 4.170 -0.004 0.000 0.248 135 I C 2.502 178.656 176.117 0.061 0.000 1.115 135 I CA 0.959 62.368 61.300 0.181 0.000 1.392 135 I CB -0.073 38.042 38.000 0.192 0.000 1.065 135 I HN -0.054 nan 8.210 nan 0.000 0.418 136 E N 1.540 121.764 120.200 0.040 0.000 2.072 136 E HA -0.199 4.148 4.350 -0.004 0.000 0.191 136 E C 2.249 178.826 176.600 -0.038 0.000 0.985 136 E CA 1.417 57.820 56.400 0.004 0.000 0.801 136 E CB -0.081 29.621 29.700 0.004 0.000 0.750 136 E HN 0.492 nan 8.360 nan 0.000 0.452 137 I N 0.631 121.161 120.570 -0.067 0.000 2.179 137 I HA -0.284 3.884 4.170 -0.004 0.000 0.242 137 I C 2.553 178.515 176.117 -0.258 0.000 1.088 137 I CA 1.180 62.384 61.300 -0.161 0.000 1.357 137 I CB -0.368 37.514 38.000 -0.197 0.000 1.051 137 I HN 0.188 nan 8.210 nan 0.000 0.409 138 H N 0.160 119.075 119.070 -0.257 0.000 2.428 138 H HA 0.028 4.581 4.556 -0.004 0.000 0.296 138 H C 2.330 177.563 175.328 -0.158 0.000 1.062 138 H CA 1.359 57.237 56.048 -0.284 0.000 1.350 138 H CB 0.067 29.481 29.762 -0.580 0.000 1.403 138 H HN 0.356 nan 8.280 nan 0.000 0.533 139 A N 1.329 124.144 122.820 -0.008 0.000 1.930 139 A HA -0.161 4.157 4.320 -0.004 0.000 0.217 139 A C 2.444 180.010 177.584 -0.030 0.000 1.175 139 A CA 1.351 53.386 52.037 -0.004 0.000 0.627 139 A CB -0.428 18.578 19.000 0.010 0.000 0.815 139 A HN 0.302 nan 8.150 nan 0.000 0.443 140 R N -0.241 120.229 120.500 -0.049 0.000 2.092 140 R HA -0.178 4.159 4.340 -0.004 0.000 0.231 140 R C 2.002 178.262 176.300 -0.066 0.000 1.119 140 R CA 1.853 57.920 56.100 -0.055 0.000 0.970 140 R CB -0.208 30.054 30.300 -0.062 0.000 0.864 140 R HN 0.481 nan 8.270 nan 0.000 0.440 141 E N 0.780 120.924 120.200 -0.093 0.000 2.072 141 E HA -0.152 4.196 4.350 -0.004 0.000 0.191 141 E C 1.780 178.341 176.600 -0.066 0.000 0.985 141 E CA 1.332 57.674 56.400 -0.096 0.000 0.801 141 E CB -0.252 29.361 29.700 -0.146 0.000 0.750 141 E HN 0.497 nan 8.360 nan 0.000 0.452 142 I N -0.133 120.408 120.570 -0.048 0.000 2.493 142 I HA -0.169 3.998 4.170 -0.004 0.000 0.254 142 I C 1.638 177.731 176.117 -0.041 0.000 1.160 142 I CA 0.680 61.957 61.300 -0.039 0.000 1.445 142 I CB 0.110 38.096 38.000 -0.022 0.000 1.086 142 I HN 0.180 nan 8.210 nan 0.000 0.433 143 L N 0.430 121.631 121.223 -0.038 0.000 2.156 143 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 143 L C 2.445 179.292 176.870 -0.037 0.000 1.095 143 L CA 1.167 55.986 54.840 -0.034 0.000 0.770 143 L CB -0.472 41.569 42.059 -0.028 0.000 0.914 143 L HN 0.114 nan 8.230 nan 0.000 0.439 144 K N -0.489 119.885 120.400 -0.043 0.000 2.103 144 K HA -0.086 4.232 4.320 -0.004 0.000 0.204 144 K C 2.066 178.636 176.600 -0.049 0.000 1.052 144 K CA 0.888 57.150 56.287 -0.043 0.000 0.945 144 K CB -0.100 32.371 32.500 -0.048 0.000 0.722 144 K HN 0.083 nan 8.250 nan 0.000 0.443 145 V N 2.094 121.973 119.914 -0.058 0.000 2.295 145 V HA -0.271 3.846 4.120 -0.004 0.000 0.246 145 V C 2.382 178.430 176.094 -0.076 0.000 1.049 145 V CA 1.734 63.990 62.300 -0.073 0.000 1.024 145 V CB -0.393 31.384 31.823 -0.078 0.000 0.648 145 V HN 0.337 nan 8.190 nan 0.000 0.447 146 K N 0.252 120.617 120.400 -0.060 0.000 2.103 146 K HA -0.180 4.137 4.320 -0.004 0.000 0.207 146 K C 2.093 178.672 176.600 -0.035 0.000 1.048 146 K CA 1.814 58.071 56.287 -0.050 0.000 0.930 146 K CB -0.579 31.899 32.500 -0.037 0.000 0.716 146 K HN 0.500 nan 8.250 nan 0.000 0.444 147 G N 0.829 109.610 108.800 -0.030 0.000 2.402 147 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.216 147 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.216 147 G C 1.592 176.484 174.900 -0.015 0.000 1.162 147 G CA 0.690 45.780 45.100 -0.017 0.000 0.777 147 G HN 0.248 nan 8.290 nan 0.000 0.539 148 R N 0.029 120.511 120.500 -0.030 0.000 2.075 148 R HA 0.073 4.411 4.340 -0.004 0.000 0.232 148 R C 2.483 178.769 176.300 -0.024 0.000 1.126 148 R CA 1.199 57.283 56.100 -0.027 0.000 0.963 148 R CB -0.487 29.785 30.300 -0.046 0.000 0.858 148 R HN 0.236 nan 8.270 nan 0.000 0.435 149 M N 0.761 120.320 119.600 -0.068 0.000 2.159 149 M HA -0.074 4.403 4.480 -0.004 0.000 0.263 149 M C 1.453 177.794 176.300 0.067 0.000 1.063 149 M CA 1.409 56.660 55.300 -0.081 0.000 1.110 149 M CB -1.143 31.332 32.600 -0.208 0.000 1.374 149 M HN 0.140 nan 8.290 nan 0.000 0.411 150 N N 0.698 119.423 118.700 0.042 0.000 2.188 150 N HA -0.128 4.609 4.740 -0.004 0.000 0.184 150 N C 1.613 177.170 175.510 0.077 0.000 1.018 150 N CA 1.124 54.216 53.050 0.070 0.000 0.858 150 N CB -0.261 38.251 38.487 0.042 0.000 0.989 150 N HN 0.516 nan 8.380 nan 0.000 0.426 151 E N 0.534 120.768 120.200 0.057 0.000 2.106 151 E HA -0.052 4.296 4.350 -0.004 0.000 0.192 151 E C 1.938 178.585 176.600 0.078 0.000 0.984 151 E CA 0.563 56.993 56.400 0.050 0.000 0.806 151 E CB -0.061 29.657 29.700 0.030 0.000 0.750 151 E HN 0.299 nan 8.360 nan 0.000 0.458 152 L N 0.197 121.498 121.223 0.131 0.000 2.109 152 L HA -0.123 4.215 4.340 -0.004 0.000 0.207 152 L C 2.504 179.515 176.870 0.234 0.000 1.086 152 L CA 0.523 55.483 54.840 0.200 0.000 0.760 152 L CB -0.253 41.962 42.059 0.260 0.000 0.910 152 L HN 0.221 nan 8.230 nan 0.000 0.437 153 M N -0.347 119.396 119.600 0.238 0.000 2.117 153 M HA -0.149 4.328 4.480 -0.004 0.000 0.262 153 M C 2.586 178.954 176.300 0.114 0.000 1.065 153 M CA 1.852 57.262 55.300 0.182 0.000 1.114 153 M CB -1.094 31.633 32.600 0.213 0.000 1.361 153 M HN 0.296 nan 8.290 nan 0.000 0.408 154 A N 0.303 123.170 122.820 0.079 0.000 1.902 154 A HA -0.124 4.194 4.320 -0.004 0.000 0.217 154 A C 2.272 179.849 177.584 -0.010 0.000 1.181 154 A CA 1.222 53.270 52.037 0.019 0.000 0.623 154 A CB -0.852 18.155 19.000 0.011 0.000 0.818 154 A HN 0.461 nan 8.150 nan 0.000 0.443 155 L N -1.760 119.454 121.223 -0.016 0.000 2.046 155 L HA -0.199 4.138 4.340 -0.004 0.000 0.208 155 L C 2.547 179.317 176.870 -0.167 0.000 1.077 155 L CA 1.734 56.512 54.840 -0.104 0.000 0.747 155 L CB -0.640 41.329 42.059 -0.151 0.000 0.896 155 L HN 0.504 nan 8.230 nan 0.000 0.432 156 H N -1.241 117.811 119.070 -0.031 0.000 2.436 156 H HA -0.097 4.457 4.556 -0.003 0.000 0.294 156 H C 2.318 177.610 175.328 -0.061 0.000 1.048 156 H CA 1.768 57.784 56.048 -0.054 0.000 1.353 156 H CB 0.150 29.861 29.762 -0.086 0.000 1.414 156 H HN 0.372 nan 8.280 nan 0.000 0.536 157 T N -4.293 110.288 114.554 0.045 0.000 3.051 157 T HA 0.202 4.549 4.350 -0.004 0.000 0.255 157 T C 1.965 176.618 174.700 -0.077 0.000 1.085 157 T CA 0.615 62.705 62.100 -0.017 0.000 1.109 157 T CB 0.213 69.055 68.868 -0.044 0.000 0.921 157 T HN 0.488 nan 8.240 nan 0.000 0.488 158 G N 0.858 109.612 108.800 -0.077 0.000 2.195 158 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.246 158 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.246 158 G C 0.068 174.900 174.900 -0.113 0.000 0.984 158 G CA -0.014 45.033 45.100 -0.088 0.000 0.633 158 G HN 0.632 nan 8.290 nan 0.000 0.525 159 Q N 1.039 120.745 119.800 -0.156 0.000 2.368 159 Q HA 0.503 4.841 4.340 -0.004 0.000 0.237 159 Q C 1.027 176.970 176.000 -0.096 0.000 0.987 159 Q CA 0.497 56.192 55.803 -0.180 0.000 0.896 159 Q CB 1.256 29.815 28.738 -0.298 0.000 1.241 159 Q HN 0.823 nan 8.270 nan 0.000 0.485 160 S N 0.172 115.828 115.700 -0.074 0.000 2.585 160 S HA 0.060 4.528 4.470 -0.004 0.000 0.273 160 S C 1.072 175.659 174.600 -0.021 0.000 1.339 160 S CA -0.655 57.521 58.200 -0.040 0.000 1.028 160 S CB 0.591 63.773 63.200 -0.030 0.000 0.906 160 S HN 0.604 nan 8.310 nan 0.000 0.528 161 L N 1.610 122.827 121.223 -0.009 0.000 2.042 161 L HA -0.058 4.279 4.340 -0.004 0.000 0.210 161 L C 2.225 179.103 176.870 0.013 0.000 1.076 161 L CA 2.043 56.887 54.840 0.006 0.000 0.749 161 L CB -1.256 40.807 42.059 0.006 0.000 0.893 161 L HN 0.867 nan 8.230 nan 0.000 0.432 162 E N -0.830 119.374 120.200 0.008 0.000 2.110 162 E HA -0.271 4.076 4.350 -0.004 0.000 0.193 162 E C 2.143 178.757 176.600 0.023 0.000 0.988 162 E CA 1.309 57.717 56.400 0.013 0.000 0.804 162 E CB -0.275 29.429 29.700 0.008 0.000 0.745 162 E HN 0.563 nan 8.360 nan 0.000 0.458 163 Q N 0.306 120.117 119.800 0.019 0.000 2.079 163 Q HA -0.100 4.238 4.340 -0.004 0.000 0.200 163 Q C 1.841 177.888 176.000 0.078 0.000 0.974 163 Q CA 1.168 56.992 55.803 0.036 0.000 0.840 163 Q CB -0.040 28.699 28.738 0.000 0.000 0.898 163 Q HN 0.221 nan 8.270 nan 0.000 0.430 164 I N 0.749 121.362 120.570 0.070 0.000 2.226 164 I HA -0.216 3.951 4.170 -0.004 0.000 0.245 164 I C 1.959 178.129 176.117 0.089 0.000 1.100 164 I CA 1.529 62.897 61.300 0.113 0.000 1.374 164 I CB -1.158 36.898 38.000 0.093 0.000 1.057 164 I HN 0.386 nan 8.210 nan 0.000 0.413 165 E N 0.251 120.486 120.200 0.058 0.000 2.077 165 E HA -0.229 4.118 4.350 -0.004 0.000 0.193 165 E C 2.365 178.991 176.600 0.043 0.000 0.989 165 E CA 0.860 57.285 56.400 0.042 0.000 0.800 165 E CB -0.182 29.534 29.700 0.027 0.000 0.746 165 E HN 0.315 nan 8.360 nan 0.000 0.452 166 R N 1.041 121.569 120.500 0.047 0.000 2.075 166 R HA -0.146 4.191 4.340 -0.004 0.000 0.232 166 R C 1.034 177.366 176.300 0.053 0.000 1.126 166 R CA 1.469 57.596 56.100 0.044 0.000 0.963 166 R CB -0.026 30.301 30.300 0.044 0.000 0.858 166 R HN 0.108 nan 8.270 nan 0.000 0.435 167 D N -0.474 119.973 120.400 0.078 0.000 2.317 167 D HA -0.060 4.578 4.640 -0.004 0.000 0.211 167 D C 1.295 177.622 176.300 0.044 0.000 0.966 167 D CA 1.370 55.416 54.000 0.075 0.000 0.876 167 D CB 0.258 41.145 40.800 0.144 0.000 0.927 167 D HN 0.420 nan 8.370 nan 0.000 0.519 168 T N -2.689 111.896 114.554 0.052 0.000 3.054 168 T HA 0.125 4.473 4.350 -0.004 0.000 0.255 168 T C 1.410 176.129 174.700 0.033 0.000 1.035 168 T CA -0.252 61.875 62.100 0.045 0.000 0.941 168 T CB 0.572 69.478 68.868 0.063 0.000 1.026 168 T HN -0.194 nan 8.240 nan 0.000 0.533 169 E N 1.740 121.953 120.200 0.023 0.000 2.110 169 E HA 0.068 4.416 4.350 -0.004 0.000 0.193 169 E C 0.785 177.385 176.600 -0.000 0.000 0.988 169 E CA 0.912 57.317 56.400 0.008 0.000 0.804 169 E CB 0.195 29.900 29.700 0.009 0.000 0.745 169 E HN 0.599 nan 8.360 nan 0.000 0.458 170 R N 0.373 120.879 120.500 0.009 0.000 2.837 170 R HA 0.192 4.529 4.340 -0.004 0.000 0.271 170 R C -0.839 175.469 176.300 0.012 0.000 0.993 170 R CA -0.862 55.244 56.100 0.009 0.000 0.931 170 R CB 1.245 31.553 30.300 0.014 0.000 1.206 170 R HN -0.113 nan 8.270 nan 0.000 0.474 171 D N 1.764 122.172 120.400 0.012 0.000 2.571 171 D HA -0.053 4.585 4.640 -0.004 0.000 0.231 171 D C -0.175 176.058 176.300 -0.112 0.000 1.133 171 D CA 0.996 54.960 54.000 -0.060 0.000 0.862 171 D CB 0.564 41.313 40.800 -0.085 0.000 1.179 171 D HN 0.228 nan 8.370 nan 0.000 0.474 172 R N 2.277 122.641 120.500 -0.226 0.000 2.514 172 R HA 0.310 4.648 4.340 -0.004 0.000 0.296 172 R C -1.343 174.794 176.300 -0.271 0.000 1.012 172 R CA -0.614 55.391 56.100 -0.158 0.000 0.897 172 R CB 0.600 30.831 30.300 -0.115 0.000 1.184 172 R HN 0.145 nan 8.270 nan 0.000 0.440 173 F N 4.402 124.320 119.950 -0.055 0.000 2.399 173 F HA 0.476 5.000 4.527 -0.004 0.000 0.334 173 F C -0.331 175.423 175.800 -0.076 0.000 1.097 173 F CA -0.570 57.396 58.000 -0.057 0.000 1.076 173 F CB 1.312 40.293 39.000 -0.032 0.000 1.162 173 F HN 0.247 nan 8.300 nan 0.000 0.495 174 L N 2.029 123.315 121.223 0.106 0.000 2.410 174 L HA 0.450 4.787 4.340 -0.004 0.000 0.270 174 L C -0.070 176.835 176.870 0.059 0.000 0.983 174 L CA -0.574 54.285 54.840 0.031 0.000 0.822 174 L CB 1.994 44.014 42.059 -0.065 0.000 1.285 174 L HN 0.635 nan 8.230 nan 0.000 0.409 175 S N 1.125 116.853 115.700 0.048 0.000 2.634 175 S HA 0.586 5.053 4.470 -0.004 0.000 0.261 175 S C 1.363 175.987 174.600 0.041 0.000 1.271 175 S CA -0.034 58.192 58.200 0.043 0.000 0.985 175 S CB 1.191 64.410 63.200 0.032 0.000 0.968 175 S HN 0.754 nan 8.310 nan 0.000 0.568 176 A N 1.657 124.502 122.820 0.042 0.000 1.892 176 A HA 0.006 4.324 4.320 -0.004 0.000 0.218 176 A C 0.065 177.677 177.584 0.046 0.000 1.188 176 A CA 1.630 53.694 52.037 0.046 0.000 0.631 176 A CB -2.119 16.909 19.000 0.046 0.000 0.822 176 A HN 0.821 nan 8.150 nan 0.000 0.447 177 P HA -0.130 nan 4.420 nan 0.000 0.219 177 P C 0.907 178.237 177.300 0.050 0.000 1.150 177 P CA 1.331 64.457 63.100 0.044 0.000 0.814 177 P CB -0.147 31.576 31.700 0.038 0.000 0.787 178 E N 0.186 120.415 120.200 0.047 0.000 2.150 178 E HA -0.068 4.279 4.350 -0.004 0.000 0.193 178 E C 2.219 178.863 176.600 0.074 0.000 0.985 178 E CA 0.986 57.419 56.400 0.055 0.000 0.814 178 E CB -0.435 29.284 29.700 0.032 0.000 0.752 178 E HN 0.192 nan 8.360 nan 0.000 0.466 179 A N 0.924 123.779 122.820 0.057 0.000 1.930 179 A HA -0.109 4.208 4.320 -0.004 0.000 0.217 179 A C 2.454 180.096 177.584 0.096 0.000 1.175 179 A CA 0.883 52.963 52.037 0.072 0.000 0.627 179 A CB -0.448 18.579 19.000 0.044 0.000 0.815 179 A HN 0.101 nan 8.150 nan 0.000 0.443 180 V N 0.257 120.214 119.914 0.071 0.000 2.307 180 V HA -0.248 3.870 4.120 -0.004 0.000 0.245 180 V C 2.394 178.528 176.094 0.066 0.000 1.045 180 V CA 2.193 64.527 62.300 0.055 0.000 1.024 180 V CB -0.806 31.046 31.823 0.047 0.000 0.651 180 V HN 0.624 nan 8.190 nan 0.000 0.449 181 E N -0.959 119.291 120.200 0.082 0.000 2.110 181 E HA -0.256 4.091 4.350 -0.004 0.000 0.193 181 E C 2.065 178.734 176.600 0.115 0.000 0.988 181 E CA 1.531 57.982 56.400 0.084 0.000 0.804 181 E CB -0.194 29.558 29.700 0.087 0.000 0.745 181 E HN 0.713 nan 8.360 nan 0.000 0.458 182 Y N 0.300 120.605 120.300 0.007 0.000 2.509 182 Y HA -0.009 4.539 4.550 -0.003 0.000 0.293 182 Y C 1.518 177.419 175.900 0.001 0.000 1.133 182 Y CA 1.257 59.361 58.100 0.007 0.000 1.283 182 Y CB 0.400 38.866 38.460 0.010 0.000 1.001 182 Y HN 0.140 nan 8.280 nan 0.000 0.555 183 G N -0.419 108.430 108.800 0.082 0.000 2.141 183 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.242 183 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.242 183 G C 0.977 175.907 174.900 0.049 0.000 0.982 183 G CA 0.421 45.529 45.100 0.013 0.000 0.662 183 G HN 0.427 nan 8.290 nan 0.000 0.527 184 L N -0.388 120.909 121.223 0.124 0.000 2.109 184 L HA 0.217 4.554 4.340 -0.004 0.000 0.207 184 L C 1.692 178.567 176.870 0.008 0.000 1.086 184 L CA 1.784 56.678 54.840 0.090 0.000 0.760 184 L CB -0.192 41.935 42.059 0.114 0.000 0.910 184 L HN 0.511 nan 8.230 nan 0.000 0.437 185 V N -6.199 113.713 119.914 -0.003 0.000 3.141 185 V HA 0.374 4.492 4.120 -0.004 0.000 0.312 185 V C -0.091 175.954 176.094 -0.081 0.000 1.157 185 V CA -0.881 61.380 62.300 -0.065 0.000 1.041 185 V CB 1.729 33.526 31.823 -0.043 0.000 1.071 185 V HN -0.080 nan 8.190 nan 0.000 0.441 186 D N 0.755 121.052 120.400 -0.172 0.000 2.262 186 D HA 0.179 4.816 4.640 -0.004 0.000 0.212 186 D C 0.884 177.142 176.300 -0.070 0.000 0.964 186 D CA 1.640 55.549 54.000 -0.151 0.000 0.875 186 D CB 0.918 41.565 40.800 -0.255 0.000 0.996 186 D HN 0.869 nan 8.370 nan 0.000 0.497 187 S N -0.730 114.950 115.700 -0.032 0.000 2.661 187 S HA 0.498 4.966 4.470 -0.004 0.000 0.268 187 S C -1.127 173.596 174.600 0.204 0.000 1.162 187 S CA -0.934 57.333 58.200 0.111 0.000 0.817 187 S CB 1.328 64.637 63.200 0.182 0.000 1.141 187 S HN -0.026 nan 8.310 nan 0.000 0.477 188 I N 1.164 121.835 120.570 0.168 0.000 2.392 188 I HA 0.388 4.555 4.170 -0.004 0.000 0.295 188 I C -0.835 175.349 176.117 0.110 0.000 0.985 188 I CA -0.878 60.505 61.300 0.137 0.000 1.221 188 I CB 1.430 39.474 38.000 0.074 0.000 1.366 188 I HN 0.482 nan 8.210 nan 0.000 0.467 189 L N 6.107 127.366 121.223 0.059 0.000 2.257 189 L HA 0.319 4.657 4.340 -0.004 0.000 0.290 189 L C 0.677 177.505 176.870 -0.070 0.000 1.044 189 L CA 0.057 54.863 54.840 -0.057 0.000 0.810 189 L CB 1.341 43.307 42.059 -0.155 0.000 1.193 189 L HN 0.725 nan 8.230 nan 0.000 0.425 190 T N 0.002 114.497 114.554 -0.098 0.000 3.071 190 T HA 0.148 4.495 4.350 -0.004 0.000 0.239 190 T C 0.019 174.456 174.700 -0.440 0.000 0.997 190 T CA 0.398 62.358 62.100 -0.234 0.000 1.134 190 T CB 0.190 68.945 68.868 -0.190 0.000 0.928 190 T HN 0.477 nan 8.240 nan 0.000 0.453 191 H N 0.243 119.305 119.070 -0.013 0.000 2.768 191 H HA 0.614 5.167 4.556 -0.004 0.000 0.371 191 H C -0.607 174.704 175.328 -0.029 0.000 1.151 191 H CA -1.163 54.876 56.048 -0.015 0.000 1.165 191 H CB 1.257 31.014 29.762 -0.008 0.000 1.722 191 H HN -0.120 nan 8.280 nan 0.000 0.543 192 R N 2.815 123.380 120.500 0.109 0.000 2.549 192 R HA -0.066 4.271 4.340 -0.004 0.000 0.336 192 R C -0.303 176.013 176.300 0.026 0.000 0.891 192 R CA 0.095 56.216 56.100 0.035 0.000 1.102 192 R CB -0.624 29.692 30.300 0.028 0.000 0.899 192 R HN 0.593 nan 8.270 nan 0.000 0.407 193 N N 0.000 118.696 118.700 -0.006 0.000 1.763 193 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 193 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 193 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667