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 1u2d_1_C DATA FIRST_RESID 30 DATA SEQUENCE SVKAGSAEDA AFIMKNASKV IIVPGYGMAV AQAQHALREM ADVLKKEGVE DATA SEQUENCE VSYAIHPVAG RMPGHMNVLL AEANVPYDEV FELEEINSSF QTADVAFVIG DATA SEQUENCE ANDVTNPAAK TDPSSPIYGM PILDVEKAGT VLFIKRSMAS GYAGVENELF DATA SEQUENCE FRNNTMMLFG DAKKMTEQIV QAMN 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.649 174.600 0.082 0.000 1.055 30 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 30 S CB 0.000 63.100 63.200 -0.167 0.000 0.593 31 V N 1.785 121.777 119.914 0.131 0.000 2.487 31 V HA 0.497 4.614 4.120 -0.005 0.000 0.298 31 V C -0.001 176.160 176.094 0.112 0.000 1.028 31 V CA -1.023 61.386 62.300 0.182 0.000 0.860 31 V CB 1.835 33.799 31.823 0.235 0.000 0.991 31 V HN 0.365 nan 8.190 nan 0.000 0.427 32 K N 3.820 124.266 120.400 0.077 0.000 2.278 32 K HA 0.582 4.899 4.320 -0.005 0.000 0.289 32 K C 0.365 176.960 176.600 -0.008 0.000 1.080 32 K CA -0.005 56.308 56.287 0.043 0.000 0.934 32 K CB 0.311 32.836 32.500 0.042 0.000 1.093 32 K HN 0.928 nan 8.250 nan 0.000 0.459 33 A N 3.189 126.018 122.820 0.014 0.000 2.249 33 A HA 0.771 5.088 4.320 -0.005 0.000 0.281 33 A C 0.282 177.845 177.584 -0.035 0.000 1.127 33 A CA 0.031 52.040 52.037 -0.047 0.000 0.833 33 A CB 0.701 19.780 19.000 0.132 0.000 1.140 33 A HN 0.851 nan 8.150 nan 0.000 0.502 34 G N -1.512 107.257 108.800 -0.051 0.000 2.519 34 G HA2 0.570 4.527 3.960 -0.005 0.000 0.292 34 G HA3 0.570 4.527 3.960 -0.005 0.000 0.292 34 G C -0.528 174.376 174.900 0.007 0.000 1.507 34 G CA 0.239 45.337 45.100 -0.004 0.000 0.806 34 G HN 1.535 nan 8.290 nan 0.000 0.523 35 S N -0.333 115.388 115.700 0.034 0.000 2.745 35 S HA 0.745 5.212 4.470 -0.005 0.000 0.292 35 S C 1.712 176.325 174.600 0.021 0.000 1.127 35 S CA 0.442 58.662 58.200 0.033 0.000 1.007 35 S CB 1.597 64.821 63.200 0.040 0.000 1.165 35 S HN 1.904 nan 8.310 nan 0.000 0.544 36 A N 0.330 123.156 122.820 0.010 0.000 1.930 36 A HA 0.023 4.340 4.320 -0.005 0.000 0.217 36 A C 1.930 179.475 177.584 -0.066 0.000 1.175 36 A CA 1.493 53.526 52.037 -0.006 0.000 0.627 36 A CB -1.184 17.813 19.000 -0.005 0.000 0.815 36 A HN 0.881 nan 8.150 nan 0.000 0.443 37 E N 0.315 120.459 120.200 -0.094 0.000 2.106 37 E HA -0.138 4.209 4.350 -0.005 0.000 0.192 37 E C 1.484 177.936 176.600 -0.246 0.000 0.984 37 E CA 1.238 57.495 56.400 -0.239 0.000 0.806 37 E CB -0.240 29.359 29.700 -0.167 0.000 0.750 37 E HN 0.590 nan 8.360 nan 0.000 0.458 38 D N 0.229 120.629 120.400 -0.000 0.000 2.106 38 D HA -0.181 4.456 4.640 -0.005 0.000 0.191 38 D C 1.787 178.150 176.300 0.104 0.000 0.997 38 D CA 1.823 55.904 54.000 0.135 0.000 0.834 38 D CB -0.268 40.594 40.800 0.104 0.000 0.956 38 D HN 0.238 nan 8.370 nan 0.000 0.448 39 A N 0.115 122.961 122.820 0.042 0.000 2.066 39 A HA 0.162 4.479 4.320 -0.005 0.000 0.218 39 A C 2.149 179.736 177.584 0.004 0.000 1.157 39 A CA 1.576 53.650 52.037 0.062 0.000 0.670 39 A CB -0.515 18.549 19.000 0.106 0.000 0.804 39 A HN 0.226 nan 8.150 nan 0.000 0.453 40 A N -0.492 122.261 122.820 -0.110 0.000 1.873 40 A HA 0.023 4.340 4.320 -0.005 0.000 0.215 40 A C 1.823 179.330 177.584 -0.127 0.000 1.186 40 A CA 1.465 53.389 52.037 -0.188 0.000 0.616 40 A CB -0.755 18.045 19.000 -0.333 0.000 0.823 40 A HN 0.429 nan 8.150 nan 0.000 0.442 41 F N 0.018 119.970 119.950 0.003 0.000 2.161 41 F HA -0.137 4.388 4.527 -0.004 0.000 0.300 41 F C 2.093 177.894 175.800 0.001 0.000 1.089 41 F CA 1.114 59.115 58.000 0.002 0.000 1.282 41 F CB -0.625 38.379 39.000 0.007 0.000 1.010 41 F HN 0.124 nan 8.300 nan 0.000 0.485 42 I N -0.915 119.767 120.570 0.187 0.000 2.286 42 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 42 I C 2.261 178.417 176.117 0.065 0.000 1.104 42 I CA 1.295 62.665 61.300 0.117 0.000 1.397 42 I CB -0.330 37.735 38.000 0.107 0.000 1.072 42 I HN 0.076 nan 8.210 nan 0.000 0.417 43 M N -0.494 119.125 119.600 0.031 0.000 2.388 43 M HA -0.068 4.409 4.480 -0.005 0.000 0.265 43 M C 2.128 178.414 176.300 -0.023 0.000 1.088 43 M CA 0.970 56.260 55.300 -0.017 0.000 1.134 43 M CB -0.116 32.434 32.600 -0.083 0.000 1.384 43 M HN 0.012 nan 8.290 nan 0.000 0.447 44 K N 0.763 121.161 120.400 -0.004 0.000 2.057 44 K HA -0.046 4.271 4.320 -0.005 0.000 0.207 44 K C 0.520 177.133 176.600 0.021 0.000 1.049 44 K CA 0.950 57.240 56.287 0.006 0.000 0.931 44 K CB -0.228 32.290 32.500 0.030 0.000 0.714 44 K HN 0.370 nan 8.250 nan 0.000 0.440 45 N N 0.875 119.601 118.700 0.044 0.000 3.052 45 N HA 0.136 4.873 4.740 -0.005 0.000 0.302 45 N C -0.853 174.671 175.510 0.023 0.000 1.332 45 N CA 0.060 53.131 53.050 0.036 0.000 1.129 45 N CB 0.843 39.360 38.487 0.050 0.000 1.436 45 N HN 0.074 nan 8.380 nan 0.000 0.536 46 A N -0.642 122.183 122.820 0.009 0.000 2.449 46 A HA 0.438 4.755 4.320 -0.005 0.000 0.302 46 A C 0.824 178.402 177.584 -0.011 0.000 1.048 46 A CA -0.543 51.495 52.037 0.001 0.000 0.708 46 A CB 1.618 20.617 19.000 -0.003 0.000 1.274 46 A HN 0.120 nan 8.150 nan 0.000 0.410 47 S N 0.422 116.115 115.700 -0.011 0.000 2.425 47 S HA 0.137 4.604 4.470 -0.005 0.000 0.225 47 S C 0.737 175.320 174.600 -0.029 0.000 1.024 47 S CA 1.095 59.285 58.200 -0.017 0.000 0.951 47 S CB -0.220 62.972 63.200 -0.014 0.000 0.796 47 S HN 0.626 nan 8.310 nan 0.000 0.498 48 K N 1.074 121.453 120.400 -0.035 0.000 2.581 48 K HA 0.476 4.793 4.320 -0.005 0.000 0.249 48 K C -1.893 174.670 176.600 -0.061 0.000 0.966 48 K CA -0.436 55.819 56.287 -0.055 0.000 0.811 48 K CB 1.979 34.441 32.500 -0.063 0.000 1.223 48 K HN 0.013 nan 8.250 nan 0.000 0.438 49 V N 5.337 125.202 119.914 -0.081 0.000 2.581 49 V HA 0.561 4.678 4.120 -0.005 0.000 0.303 49 V C -0.120 175.896 176.094 -0.130 0.000 1.041 49 V CA -0.915 61.333 62.300 -0.087 0.000 0.907 49 V CB 1.619 33.380 31.823 -0.104 0.000 0.994 49 V HN 0.636 nan 8.190 nan 0.000 0.442 50 I N 2.328 122.823 120.570 -0.125 0.000 2.439 50 I HA 0.580 4.747 4.170 -0.005 0.000 0.285 50 I C -0.633 175.444 176.117 -0.068 0.000 1.021 50 I CA -0.598 60.599 61.300 -0.172 0.000 1.091 50 I CB 1.505 39.295 38.000 -0.351 0.000 1.242 50 I HN 0.365 nan 8.210 nan 0.000 0.439 51 I N 6.179 126.675 120.570 -0.123 0.000 2.471 51 I HA 0.142 4.309 4.170 -0.005 0.000 0.286 51 I C -0.043 176.124 176.117 0.082 0.000 1.079 51 I CA -0.264 61.036 61.300 -0.001 0.000 1.398 51 I CB 1.348 39.235 38.000 -0.189 0.000 1.403 51 I HN 0.387 nan 8.210 nan 0.000 0.530 52 V N 9.151 129.127 119.914 0.104 0.000 2.266 52 V HA 0.286 4.403 4.120 -0.005 0.000 0.271 52 V C -2.072 174.060 176.094 0.064 0.000 1.032 52 V CA -1.527 60.837 62.300 0.106 0.000 0.806 52 V CB 0.674 32.544 31.823 0.078 0.000 1.052 52 V HN 0.582 nan 8.190 nan 0.000 0.449 53 P HA 0.564 nan 4.420 nan 0.000 0.281 53 P C 0.056 177.399 177.300 0.072 0.000 1.249 53 P CA 0.192 63.353 63.100 0.101 0.000 0.810 53 P CB 2.433 34.229 31.700 0.160 0.000 1.008 54 G N -0.097 108.728 108.800 0.042 0.000 2.911 54 G HA2 0.157 4.114 3.960 -0.005 0.000 0.299 54 G HA3 0.157 4.114 3.960 -0.005 0.000 0.299 54 G C -0.473 174.446 174.900 0.032 0.000 1.283 54 G CA -0.349 44.778 45.100 0.045 0.000 0.805 54 G HN 0.340 nan 8.290 nan 0.000 0.548 55 Y N 1.092 121.332 120.300 -0.101 0.000 2.224 55 Y HA -0.002 4.545 4.550 -0.005 0.000 0.289 55 Y C 2.548 178.393 175.900 -0.090 0.000 1.146 55 Y CA 2.553 60.553 58.100 -0.168 0.000 1.182 55 Y CB -0.476 37.914 38.460 -0.117 0.000 0.983 55 Y HN 0.441 nan 8.280 nan 0.000 0.524 56 G N 0.243 108.963 108.800 -0.134 0.000 2.432 56 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.219 56 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.219 56 G C 1.728 176.541 174.900 -0.146 0.000 1.135 56 G CA 0.915 45.908 45.100 -0.178 0.000 0.767 56 G HN 0.432 nan 8.290 nan 0.000 0.550 57 M N 1.174 120.724 119.600 -0.084 0.000 2.175 57 M HA 0.062 4.539 4.480 -0.005 0.000 0.264 57 M C 2.658 178.933 176.300 -0.041 0.000 1.063 57 M CA 1.675 56.955 55.300 -0.033 0.000 1.119 57 M CB -0.487 32.122 32.600 0.015 0.000 1.377 57 M HN 0.283 nan 8.290 nan 0.000 0.415 58 A N -0.353 122.415 122.820 -0.088 0.000 1.897 58 A HA -0.065 4.252 4.320 -0.005 0.000 0.215 58 A C 2.137 179.676 177.584 -0.075 0.000 1.181 58 A CA 1.564 53.584 52.037 -0.028 0.000 0.620 58 A CB -0.992 17.998 19.000 -0.016 0.000 0.821 58 A HN 0.363 nan 8.150 nan 0.000 0.443 59 V N 0.035 119.792 119.914 -0.262 0.000 2.255 59 V HA -0.276 3.841 4.120 -0.005 0.000 0.247 59 V C 2.990 179.027 176.094 -0.095 0.000 1.051 59 V CA 2.105 64.266 62.300 -0.232 0.000 1.018 59 V CB -1.189 30.407 31.823 -0.379 0.000 0.641 59 V HN 0.593 nan 8.190 nan 0.000 0.445 60 A N -1.572 121.201 122.820 -0.079 0.000 2.119 60 A HA -0.112 4.205 4.320 -0.005 0.000 0.217 60 A C 1.436 179.025 177.584 0.009 0.000 1.153 60 A CA 1.059 53.082 52.037 -0.024 0.000 0.692 60 A CB -0.369 18.623 19.000 -0.014 0.000 0.799 60 A HN 0.633 nan 8.150 nan 0.000 0.458 61 Q N -3.065 116.743 119.800 0.014 0.000 2.478 61 Q HA -0.210 4.127 4.340 -0.005 0.000 0.286 61 Q C 0.349 176.391 176.000 0.069 0.000 1.299 61 Q CA 0.867 56.700 55.803 0.049 0.000 0.826 61 Q CB -2.023 26.752 28.738 0.061 0.000 1.199 61 Q HN 0.869 nan 8.270 nan 0.000 0.451 62 A N 0.186 123.037 122.820 0.051 0.000 2.684 62 A HA 0.337 4.654 4.320 -0.005 0.000 0.288 62 A C 0.989 178.613 177.584 0.066 0.000 1.337 62 A CA 0.169 52.247 52.037 0.068 0.000 0.946 62 A CB 0.213 19.250 19.000 0.062 0.000 1.093 62 A HN 0.489 nan 8.150 nan 0.000 0.543 63 Q N -1.335 118.478 119.800 0.022 0.000 2.297 63 Q HA 0.056 4.393 4.340 -0.005 0.000 0.203 63 Q C 1.220 177.163 176.000 -0.095 0.000 0.931 63 Q CA 1.445 57.218 55.803 -0.050 0.000 0.885 63 Q CB -0.448 28.206 28.738 -0.139 0.000 0.991 63 Q HN 0.793 nan 8.270 nan 0.000 0.498 64 H N 0.671 119.758 119.070 0.030 0.000 2.395 64 H HA 0.103 4.657 4.556 -0.003 0.000 0.299 64 H C 1.955 177.298 175.328 0.024 0.000 1.070 64 H CA 1.296 57.355 56.048 0.019 0.000 1.356 64 H CB 0.055 29.822 29.762 0.009 0.000 1.401 64 H HN 0.375 nan 8.280 nan 0.000 0.524 65 A N 0.559 123.467 122.820 0.145 0.000 1.968 65 A HA -0.083 4.234 4.320 -0.005 0.000 0.217 65 A C 2.161 179.788 177.584 0.072 0.000 1.169 65 A CA 0.999 53.090 52.037 0.091 0.000 0.638 65 A CB -0.486 18.563 19.000 0.081 0.000 0.812 65 A HN 0.327 nan 8.150 nan 0.000 0.446 66 L N -0.301 120.977 121.223 0.090 0.000 2.027 66 L HA -0.032 4.305 4.340 -0.005 0.000 0.206 66 L C 2.371 179.297 176.870 0.093 0.000 1.074 66 L CA 1.969 56.873 54.840 0.108 0.000 0.745 66 L CB -0.483 41.678 42.059 0.170 0.000 0.898 66 L HN 0.375 nan 8.230 nan 0.000 0.433 67 R N -0.358 120.205 120.500 0.105 0.000 2.235 67 R HA -0.155 4.182 4.340 -0.005 0.000 0.213 67 R C 2.026 178.362 176.300 0.060 0.000 1.059 67 R CA 1.143 57.311 56.100 0.113 0.000 0.997 67 R CB -0.054 30.286 30.300 0.067 0.000 0.884 67 R HN 0.600 nan 8.270 nan 0.000 0.462 68 E N 0.270 120.496 120.200 0.043 0.000 2.028 68 E HA -0.178 4.169 4.350 -0.005 0.000 0.190 68 E C 1.998 178.586 176.600 -0.020 0.000 0.984 68 E CA 0.990 57.400 56.400 0.016 0.000 0.800 68 E CB -0.084 29.629 29.700 0.021 0.000 0.758 68 E HN 0.203 nan 8.360 nan 0.000 0.448 69 M N 0.323 119.895 119.600 -0.047 0.000 2.195 69 M HA -0.211 4.266 4.480 -0.005 0.000 0.260 69 M C 2.088 178.307 176.300 -0.134 0.000 1.066 69 M CA 1.624 56.851 55.300 -0.122 0.000 1.089 69 M CB -0.100 32.373 32.600 -0.212 0.000 1.377 69 M HN 0.221 nan 8.290 nan 0.000 0.411 70 A N 1.057 123.828 122.820 -0.082 0.000 1.845 70 A HA -0.209 4.108 4.320 -0.005 0.000 0.215 70 A C 1.375 178.933 177.584 -0.044 0.000 1.195 70 A CA 2.124 54.119 52.037 -0.071 0.000 0.616 70 A CB -0.948 18.076 19.000 0.039 0.000 0.832 70 A HN 0.732 nan 8.150 nan 0.000 0.443 71 D N -0.741 119.653 120.400 -0.011 0.000 2.328 71 D HA 0.083 4.720 4.640 -0.005 0.000 0.226 71 D C 1.095 177.383 176.300 -0.020 0.000 1.066 71 D CA 0.600 54.596 54.000 -0.007 0.000 0.861 71 D CB -0.044 40.762 40.800 0.010 0.000 0.912 71 D HN 0.182 nan 8.370 nan 0.000 0.521 72 V N -0.384 119.508 119.914 -0.037 0.000 2.725 72 V HA -0.021 4.096 4.120 -0.005 0.000 0.247 72 V C 1.773 177.838 176.094 -0.048 0.000 1.058 72 V CA 0.719 62.995 62.300 -0.041 0.000 1.080 72 V CB -0.122 31.671 31.823 -0.050 0.000 0.713 72 V HN 0.112 nan 8.190 nan 0.000 0.465 73 L N 0.302 121.486 121.223 -0.066 0.000 2.072 73 L HA -0.039 4.298 4.340 -0.005 0.000 0.205 73 L C 2.472 179.314 176.870 -0.048 0.000 1.079 73 L CA 1.897 56.696 54.840 -0.069 0.000 0.752 73 L CB -0.813 41.184 42.059 -0.103 0.000 0.906 73 L HN 0.254 nan 8.230 nan 0.000 0.436 74 K N -0.290 120.087 120.400 -0.039 0.000 2.148 74 K HA -0.211 4.106 4.320 -0.005 0.000 0.204 74 K C 2.049 178.640 176.600 -0.015 0.000 1.050 74 K CA 1.200 57.475 56.287 -0.021 0.000 0.942 74 K CB -0.098 32.397 32.500 -0.007 0.000 0.724 74 K HN 0.290 nan 8.250 nan 0.000 0.446 75 K N 2.195 122.585 120.400 -0.017 0.000 2.057 75 K HA -0.202 4.115 4.320 -0.005 0.000 0.207 75 K C 1.781 178.374 176.600 -0.013 0.000 1.049 75 K CA 1.952 58.232 56.287 -0.013 0.000 0.931 75 K CB -0.036 32.455 32.500 -0.014 0.000 0.714 75 K HN 0.239 nan 8.250 nan 0.000 0.440 76 E N -0.877 119.313 120.200 -0.017 0.000 2.502 76 E HA 0.053 4.400 4.350 -0.005 0.000 0.194 76 E C 0.886 177.478 176.600 -0.013 0.000 1.062 76 E CA 0.540 56.931 56.400 -0.014 0.000 0.867 76 E CB 0.362 30.053 29.700 -0.016 0.000 0.888 76 E HN 0.531 nan 8.360 nan 0.000 0.510 77 G N 0.300 109.091 108.800 -0.015 0.000 2.211 77 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.201 77 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.201 77 G C 0.240 175.130 174.900 -0.017 0.000 0.997 77 G CA -0.052 45.041 45.100 -0.012 0.000 0.652 77 G HN 0.180 nan 8.290 nan 0.000 0.500 78 V N 1.868 121.767 119.914 -0.025 0.000 2.655 78 V HA 0.263 4.380 4.120 -0.005 0.000 0.300 78 V C 0.804 176.876 176.094 -0.036 0.000 1.044 78 V CA 0.008 62.288 62.300 -0.033 0.000 1.095 78 V CB 1.384 33.180 31.823 -0.045 0.000 0.952 78 V HN 0.356 nan 8.190 nan 0.000 0.485 79 E N 2.963 123.141 120.200 -0.038 0.000 2.217 79 E HA 0.325 4.672 4.350 -0.005 0.000 0.279 79 E C -0.977 175.588 176.600 -0.059 0.000 1.068 79 E CA -0.162 56.216 56.400 -0.037 0.000 0.882 79 E CB 1.481 31.157 29.700 -0.040 0.000 1.039 79 E HN 0.440 nan 8.360 nan 0.000 0.418 80 V N 2.981 122.864 119.914 -0.051 0.000 2.604 80 V HA 0.379 4.496 4.120 -0.005 0.000 0.305 80 V C -0.211 175.853 176.094 -0.050 0.000 1.043 80 V CA -0.482 61.759 62.300 -0.099 0.000 0.888 80 V CB 1.937 33.681 31.823 -0.132 0.000 0.995 80 V HN 0.751 nan 8.190 nan 0.000 0.429 81 S N 3.265 118.903 115.700 -0.104 0.000 2.618 81 S HA 0.813 5.280 4.470 -0.005 0.000 0.277 81 S C -1.674 172.871 174.600 -0.091 0.000 1.138 81 S CA -0.882 57.362 58.200 0.073 0.000 0.844 81 S CB 1.603 64.922 63.200 0.199 0.000 1.127 81 S HN 0.400 nan 8.310 nan 0.000 0.474 82 Y N 0.277 120.679 120.300 0.171 0.000 2.352 82 Y HA 0.697 5.244 4.550 -0.005 0.000 0.339 82 Y C 0.245 176.246 175.900 0.168 0.000 0.992 82 Y CA -0.839 57.337 58.100 0.126 0.000 1.100 82 Y CB 1.783 40.293 38.460 0.083 0.000 1.192 82 Y HN 0.976 nan 8.280 nan 0.000 0.458 83 A N 4.983 127.961 122.820 0.262 0.000 2.273 83 A HA 0.666 4.983 4.320 -0.005 0.000 0.320 83 A C -0.964 176.769 177.584 0.247 0.000 1.358 83 A CA -0.570 51.617 52.037 0.251 0.000 0.910 83 A CB -0.166 18.987 19.000 0.256 0.000 1.159 83 A HN 0.568 nan 8.150 nan 0.000 0.526 84 I N 3.735 124.435 120.570 0.218 0.000 2.312 84 I HA 0.192 4.359 4.170 -0.005 0.000 0.290 84 I C 0.548 176.765 176.117 0.167 0.000 1.008 84 I CA -0.220 61.187 61.300 0.179 0.000 1.226 84 I CB 0.496 38.573 38.000 0.128 0.000 1.371 84 I HN 0.670 nan 8.210 nan 0.000 0.468 85 H N 8.358 127.481 119.070 0.089 0.000 2.732 85 H HA 0.130 4.683 4.556 -0.005 0.000 0.351 85 H C -1.529 173.826 175.328 0.043 0.000 1.090 85 H CA -0.957 55.128 56.048 0.062 0.000 1.431 85 H CB 1.790 31.579 29.762 0.045 0.000 1.447 85 H HN 0.292 nan 8.280 nan 0.000 0.582 86 P HA -0.202 nan 4.420 nan 0.000 0.218 86 P C 0.880 178.199 177.300 0.032 0.000 1.154 86 P CA 1.711 64.743 63.100 -0.114 0.000 0.872 86 P CB 0.138 31.707 31.700 -0.219 0.000 0.790 87 V N -5.476 114.553 119.914 0.193 0.000 2.940 87 V HA 0.669 4.786 4.120 -0.005 0.000 0.366 87 V C 0.414 176.587 176.094 0.131 0.000 1.353 87 V CA -0.876 61.514 62.300 0.149 0.000 1.232 87 V CB -0.680 31.209 31.823 0.111 0.000 1.278 87 V HN -0.022 nan 8.190 nan 0.000 0.546 88 A N 0.694 123.608 122.820 0.156 0.000 2.386 88 A HA 0.759 5.076 4.320 -0.005 0.000 0.248 88 A C 1.257 178.867 177.584 0.044 0.000 1.082 88 A CA 0.859 52.949 52.037 0.088 0.000 0.789 88 A CB -0.198 18.875 19.000 0.121 0.000 1.025 88 A HN 2.222 nan 8.150 nan 0.000 0.490 89 G N 0.952 109.745 108.800 -0.013 0.000 2.553 89 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.242 89 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.242 89 G C 0.212 174.991 174.900 -0.202 0.000 1.277 89 G CA 0.201 45.214 45.100 -0.144 0.000 0.910 89 G HN 0.912 nan 8.290 nan 0.000 0.576 90 R N 0.299 120.746 120.500 -0.089 0.000 2.629 90 R HA 0.357 4.694 4.340 -0.005 0.000 0.408 90 R C 0.651 176.974 176.300 0.037 0.000 1.057 90 R CA 0.992 57.006 56.100 -0.143 0.000 1.119 90 R CB -0.195 29.952 30.300 -0.255 0.000 1.403 90 R HN 0.924 nan 8.270 nan 0.000 0.576 91 M N -2.410 117.263 119.600 0.122 0.000 2.790 91 M HA 0.510 4.987 4.480 -0.005 0.000 0.272 91 M C -3.012 173.326 176.300 0.064 0.000 1.168 91 M CA -2.042 53.297 55.300 0.066 0.000 0.829 91 M CB 2.049 34.680 32.600 0.051 0.000 1.675 91 M HN -0.313 nan 8.290 nan 0.000 0.505 92 P HA 0.281 nan 4.420 nan 0.000 0.267 92 P C 0.763 178.081 177.300 0.029 0.000 1.209 92 P CA 1.422 64.535 63.100 0.021 0.000 0.763 92 P CB 0.450 32.150 31.700 -0.000 0.000 0.816 93 G N 1.958 110.786 108.800 0.047 0.000 2.160 93 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.251 93 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.251 93 G C 0.918 175.865 174.900 0.078 0.000 1.008 93 G CA 0.640 45.769 45.100 0.048 0.000 0.724 93 G HN 0.692 nan 8.290 nan 0.000 0.514 94 H N -0.994 118.094 119.070 0.030 0.000 2.319 94 H HA -0.042 4.510 4.556 -0.005 0.000 0.299 94 H C 2.772 178.127 175.328 0.044 0.000 1.092 94 H CA 2.326 58.402 56.048 0.046 0.000 1.302 94 H CB 0.048 29.853 29.762 0.073 0.000 1.373 94 H HN 0.416 nan 8.280 nan 0.000 0.497 95 M N 0.412 120.154 119.600 0.236 0.000 2.117 95 M HA -0.141 4.336 4.480 -0.005 0.000 0.262 95 M C 1.868 178.212 176.300 0.074 0.000 1.065 95 M CA 1.515 56.900 55.300 0.143 0.000 1.114 95 M CB -0.746 31.923 32.600 0.115 0.000 1.361 95 M HN 0.319 nan 8.290 nan 0.000 0.408 96 N N -0.647 118.090 118.700 0.061 0.000 2.043 96 N HA -0.164 4.573 4.740 -0.005 0.000 0.193 96 N C 1.712 177.234 175.510 0.020 0.000 1.037 96 N CA 1.604 54.676 53.050 0.038 0.000 0.851 96 N CB -0.392 38.124 38.487 0.048 0.000 1.027 96 N HN 0.192 nan 8.380 nan 0.000 0.422 97 V N 0.850 120.774 119.914 0.016 0.000 2.407 97 V HA -0.128 3.989 4.120 -0.005 0.000 0.248 97 V C 1.664 177.740 176.094 -0.029 0.000 1.055 97 V CA 1.468 63.763 62.300 -0.008 0.000 1.049 97 V CB -0.292 31.514 31.823 -0.028 0.000 0.662 97 V HN 0.291 nan 8.190 nan 0.000 0.455 98 L N -1.044 120.170 121.223 -0.015 0.000 2.131 98 L HA -0.062 4.275 4.340 -0.005 0.000 0.206 98 L C 2.396 179.197 176.870 -0.115 0.000 1.087 98 L CA 1.187 56.003 54.840 -0.041 0.000 0.767 98 L CB -0.433 41.642 42.059 0.026 0.000 0.917 98 L HN 0.292 nan 8.230 nan 0.000 0.441 99 L N -0.131 121.027 121.223 -0.108 0.000 2.093 99 L HA -0.168 4.169 4.340 -0.005 0.000 0.208 99 L C 2.887 179.633 176.870 -0.207 0.000 1.085 99 L CA 1.093 55.819 54.840 -0.191 0.000 0.755 99 L CB -0.689 41.222 42.059 -0.247 0.000 0.904 99 L HN 0.232 nan 8.230 nan 0.000 0.435 100 A N -0.143 122.584 122.820 -0.156 0.000 1.933 100 A HA -0.267 4.050 4.320 -0.005 0.000 0.218 100 A C 2.267 179.767 177.584 -0.141 0.000 1.175 100 A CA 1.878 53.813 52.037 -0.171 0.000 0.628 100 A CB -0.499 18.443 19.000 -0.098 0.000 0.814 100 A HN 0.505 nan 8.150 nan 0.000 0.444 101 E N -0.036 120.094 120.200 -0.116 0.000 2.077 101 E HA -0.097 4.250 4.350 -0.005 0.000 0.193 101 E C 1.734 178.274 176.600 -0.099 0.000 0.989 101 E CA 0.997 57.351 56.400 -0.078 0.000 0.800 101 E CB -0.233 29.430 29.700 -0.061 0.000 0.746 101 E HN 0.518 nan 8.360 nan 0.000 0.452 102 A N 0.589 123.252 122.820 -0.263 0.000 2.259 102 A HA 0.006 4.323 4.320 -0.005 0.000 0.208 102 A C 0.379 177.902 177.584 -0.102 0.000 1.201 102 A CA 0.328 52.204 52.037 -0.269 0.000 0.824 102 A CB -0.179 18.584 19.000 -0.396 0.000 0.838 102 A HN 0.427 nan 8.150 nan 0.000 0.485 103 N N -0.953 117.674 118.700 -0.121 0.000 2.754 103 N HA -0.138 4.599 4.740 -0.005 0.000 0.248 103 N C 0.106 175.528 175.510 -0.148 0.000 1.093 103 N CA 1.031 54.006 53.050 -0.126 0.000 0.699 103 N CB -1.931 36.518 38.487 -0.064 0.000 1.016 103 N HN 0.867 nan 8.380 nan 0.000 0.552 104 V N -0.112 119.678 119.914 -0.207 0.000 2.488 104 V HA 0.485 4.602 4.120 -0.005 0.000 0.277 104 V C -1.592 174.339 176.094 -0.272 0.000 1.046 104 V CA -1.139 61.021 62.300 -0.232 0.000 0.986 104 V CB 1.055 32.616 31.823 -0.435 0.000 0.989 104 V HN 0.006 nan 8.190 nan 0.000 0.475 105 P HA 0.174 nan 4.420 nan 0.000 0.275 105 P C -0.077 177.124 177.300 -0.166 0.000 1.228 105 P CA -0.019 62.962 63.100 -0.198 0.000 0.786 105 P CB 0.591 32.235 31.700 -0.092 0.000 0.927 106 Y N 1.822 122.040 120.300 -0.137 0.000 2.256 106 Y HA -0.239 4.309 4.550 -0.003 0.000 0.288 106 Y C 2.109 177.864 175.900 -0.242 0.000 1.155 106 Y CA 2.205 60.200 58.100 -0.176 0.000 1.203 106 Y CB -1.435 36.945 38.460 -0.134 0.000 0.980 106 Y HN 0.471 nan 8.280 nan 0.000 0.530 107 D N -0.746 119.635 120.400 -0.031 0.000 2.263 107 D HA -0.165 4.472 4.640 -0.005 0.000 0.208 107 D C 1.360 177.517 176.300 -0.238 0.000 0.971 107 D CA 1.539 55.470 54.000 -0.115 0.000 0.867 107 D CB -0.504 40.294 40.800 -0.004 0.000 0.929 107 D HN 0.417 nan 8.370 nan 0.000 0.492 108 E N -0.100 120.023 120.200 -0.127 0.000 2.385 108 E HA 0.066 4.413 4.350 -0.005 0.000 0.194 108 E C -0.033 176.531 176.600 -0.060 0.000 1.013 108 E CA 0.068 56.491 56.400 0.038 0.000 0.866 108 E CB 0.683 30.527 29.700 0.241 0.000 0.832 108 E HN 0.182 nan 8.360 nan 0.000 0.500 109 V N 1.805 121.522 119.914 -0.328 0.000 2.465 109 V HA 0.241 4.358 4.120 -0.005 0.000 0.279 109 V C -0.520 175.267 176.094 -0.510 0.000 1.045 109 V CA -0.164 62.006 62.300 -0.215 0.000 0.938 109 V CB 0.329 32.069 31.823 -0.138 0.000 0.986 109 V HN -0.022 nan 8.190 nan 0.000 0.467 110 F N 2.144 122.156 119.950 0.104 0.000 2.565 110 F HA 0.514 5.038 4.527 -0.005 0.000 0.313 110 F C 0.385 176.220 175.800 0.059 0.000 1.091 110 F CA -0.995 57.042 58.000 0.063 0.000 0.915 110 F CB 1.781 40.809 39.000 0.047 0.000 1.208 110 F HN 0.623 nan 8.300 nan 0.000 0.453 111 E N 2.184 122.518 120.200 0.222 0.000 2.314 111 E HA 0.349 4.696 4.350 -0.005 0.000 0.262 111 E C 0.954 177.629 176.600 0.125 0.000 1.093 111 E CA -0.683 55.792 56.400 0.125 0.000 0.908 111 E CB 1.455 31.191 29.700 0.059 0.000 1.091 111 E HN 0.745 nan 8.360 nan 0.000 0.425 112 L N 0.891 122.156 121.223 0.070 0.000 1.971 112 L HA -0.267 4.070 4.340 -0.005 0.000 0.215 112 L C 2.098 179.012 176.870 0.073 0.000 1.072 112 L CA 1.952 56.836 54.840 0.074 0.000 0.758 112 L CB -0.253 41.787 42.059 -0.032 0.000 0.889 112 L HN 0.681 nan 8.230 nan 0.000 0.433 113 E N -0.763 119.457 120.200 0.034 0.000 2.204 113 E HA -0.281 4.066 4.350 -0.005 0.000 0.195 113 E C 1.798 178.421 176.600 0.039 0.000 0.990 113 E CA 1.286 57.703 56.400 0.028 0.000 0.821 113 E CB -0.060 29.645 29.700 0.008 0.000 0.750 113 E HN 0.685 nan 8.360 nan 0.000 0.477 114 E N 0.301 120.535 120.200 0.057 0.000 2.472 114 E HA 0.004 4.351 4.350 -0.005 0.000 0.196 114 E C 1.539 178.133 176.600 -0.010 0.000 1.033 114 E CA 0.089 56.516 56.400 0.045 0.000 0.886 114 E CB 0.447 30.210 29.700 0.105 0.000 0.944 114 E HN 0.210 nan 8.360 nan 0.000 0.492 115 I N 0.059 120.643 120.570 0.024 0.000 4.439 115 I HA 0.083 4.250 4.170 -0.005 0.000 0.331 115 I C 1.030 177.184 176.117 0.061 0.000 1.345 115 I CA -0.073 61.202 61.300 -0.042 0.000 1.193 115 I CB 0.298 38.288 38.000 -0.016 0.000 1.221 115 I HN 0.014 nan 8.210 nan 0.000 0.429 116 N N 0.993 119.794 118.700 0.168 0.000 2.364 116 N HA -0.088 4.649 4.740 -0.005 0.000 0.183 116 N C 1.639 177.309 175.510 0.267 0.000 1.022 116 N CA 1.332 54.567 53.050 0.307 0.000 0.883 116 N CB 0.147 38.733 38.487 0.164 0.000 0.965 116 N HN 0.267 nan 8.380 nan 0.000 0.438 117 S N -0.531 115.237 115.700 0.113 0.000 2.436 117 S HA 0.024 4.491 4.470 -0.005 0.000 0.228 117 S C 1.997 176.625 174.600 0.046 0.000 1.014 117 S CA 0.416 58.657 58.200 0.068 0.000 0.950 117 S CB 0.006 63.216 63.200 0.015 0.000 0.784 117 S HN 0.246 nan 8.310 nan 0.000 0.504 118 S N 1.442 117.124 115.700 -0.030 0.000 2.447 118 S HA 0.050 4.517 4.470 -0.005 0.000 0.233 118 S C 1.329 175.857 174.600 -0.120 0.000 1.006 118 S CA 0.708 58.828 58.200 -0.134 0.000 0.957 118 S CB -0.435 62.600 63.200 -0.276 0.000 0.773 118 S HN 0.486 nan 8.310 nan 0.000 0.507 119 F N 2.083 122.016 119.950 -0.029 0.000 2.161 119 F HA -0.194 4.330 4.527 -0.005 0.000 0.300 119 F C 2.622 178.415 175.800 -0.011 0.000 1.089 119 F CA 1.213 59.204 58.000 -0.016 0.000 1.282 119 F CB -0.514 38.482 39.000 -0.006 0.000 1.010 119 F HN 0.208 nan 8.300 nan 0.000 0.485 120 Q N -0.539 119.358 119.800 0.161 0.000 2.077 120 Q HA -0.201 4.136 4.340 -0.005 0.000 0.206 120 Q C 1.682 177.709 176.000 0.045 0.000 0.989 120 Q CA 2.037 57.891 55.803 0.085 0.000 0.853 120 Q CB -0.405 28.367 28.738 0.057 0.000 0.907 120 Q HN 0.408 nan 8.270 nan 0.000 0.418 121 T N -2.488 112.074 114.554 0.013 0.000 3.332 121 T HA 0.610 4.957 4.350 -0.005 0.000 0.246 121 T C -0.290 174.392 174.700 -0.030 0.000 0.943 121 T CA -0.114 61.978 62.100 -0.012 0.000 0.922 121 T CB 0.364 69.214 68.868 -0.030 0.000 1.086 121 T HN 0.199 nan 8.240 nan 0.000 0.590 122 A N 0.315 123.128 122.820 -0.011 0.000 2.381 122 A HA 0.607 4.924 4.320 -0.005 0.000 0.299 122 A C 0.161 177.754 177.584 0.015 0.000 1.049 122 A CA -0.829 51.191 52.037 -0.028 0.000 0.715 122 A CB 1.189 20.138 19.000 -0.085 0.000 1.222 122 A HN 0.292 nan 8.150 nan 0.000 0.428 123 D N 0.363 120.767 120.400 0.007 0.000 2.178 123 D HA 0.110 4.747 4.640 -0.005 0.000 0.202 123 D C 0.462 176.787 176.300 0.043 0.000 0.974 123 D CA 2.070 56.084 54.000 0.024 0.000 0.841 123 D CB 0.088 40.896 40.800 0.014 0.000 0.953 123 D HN 0.428 nan 8.370 nan 0.000 0.478 124 V N -1.288 118.650 119.914 0.039 0.000 2.733 124 V HA 0.747 4.864 4.120 -0.005 0.000 0.306 124 V C -0.846 175.295 176.094 0.079 0.000 1.084 124 V CA -1.525 60.814 62.300 0.065 0.000 0.905 124 V CB 1.883 33.743 31.823 0.063 0.000 1.010 124 V HN -0.057 nan 8.190 nan 0.000 0.424 125 A N 3.887 126.778 122.820 0.118 0.000 2.412 125 A HA 0.688 5.005 4.320 -0.005 0.000 0.334 125 A C -0.720 176.915 177.584 0.086 0.000 1.419 125 A CA -0.344 51.779 52.037 0.144 0.000 0.930 125 A CB -0.021 19.129 19.000 0.250 0.000 1.149 125 A HN 0.987 nan 8.150 nan 0.000 0.515 126 F N 4.298 124.215 119.950 -0.054 0.000 2.541 126 F HA 0.311 4.835 4.527 -0.005 0.000 0.347 126 F C 0.056 175.792 175.800 -0.107 0.000 1.242 126 F CA -0.148 57.803 58.000 -0.081 0.000 1.123 126 F CB 0.390 39.343 39.000 -0.078 0.000 1.354 126 F HN 0.247 nan 8.300 nan 0.000 0.621 127 V N 8.775 128.392 119.914 -0.496 0.000 2.338 127 V HA 0.085 4.202 4.120 -0.005 0.000 0.255 127 V C 0.421 176.161 176.094 -0.589 0.000 1.082 127 V CA -0.355 61.630 62.300 -0.525 0.000 0.951 127 V CB 0.369 31.688 31.823 -0.840 0.000 1.102 127 V HN 0.604 nan 8.190 nan 0.000 0.489 128 I N 4.798 125.106 120.570 -0.438 0.000 2.291 128 I HA 0.574 4.741 4.170 -0.005 0.000 0.290 128 I C 1.164 177.204 176.117 -0.127 0.000 1.050 128 I CA 0.359 61.462 61.300 -0.329 0.000 1.245 128 I CB 0.346 38.248 38.000 -0.163 0.000 1.405 128 I HN 0.804 nan 8.210 nan 0.000 0.478 129 G N 4.923 113.669 108.800 -0.091 0.000 2.198 129 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.260 129 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.260 129 G C 0.053 174.970 174.900 0.030 0.000 1.025 129 G CA 0.249 45.341 45.100 -0.014 0.000 0.769 129 G HN 1.127 nan 8.290 nan 0.000 0.507 130 A N -0.815 122.015 122.820 0.017 0.000 2.355 130 A HA 0.848 5.165 4.320 -0.005 0.000 0.317 130 A C 0.405 178.080 177.584 0.152 0.000 1.094 130 A CA 0.289 52.354 52.037 0.045 0.000 0.764 130 A CB 1.536 20.524 19.000 -0.020 0.000 1.230 130 A HN 0.409 nan 8.150 nan 0.000 0.448 131 N N 0.507 119.308 118.700 0.168 0.000 3.411 131 N HA -0.018 4.719 4.740 -0.005 0.000 0.236 131 N C 0.521 176.070 175.510 0.065 0.000 1.053 131 N CA 0.746 53.941 53.050 0.241 0.000 1.133 131 N CB 0.049 38.694 38.487 0.262 0.000 1.460 131 N HN 0.494 nan 8.380 nan 0.000 0.724 132 D N 0.886 121.295 120.400 0.015 0.000 2.149 132 D HA -0.086 4.551 4.640 -0.005 0.000 0.198 132 D C 1.909 178.126 176.300 -0.138 0.000 0.990 132 D CA 0.826 54.796 54.000 -0.051 0.000 0.839 132 D CB -0.223 40.568 40.800 -0.016 0.000 0.948 132 D HN 0.112 nan 8.370 nan 0.000 0.460 133 V N 0.882 120.676 119.914 -0.199 0.000 2.568 133 V HA -0.229 3.888 4.120 -0.005 0.000 0.253 133 V C 2.491 178.425 176.094 -0.267 0.000 1.072 133 V CA 2.229 64.272 62.300 -0.429 0.000 1.084 133 V CB -0.665 30.952 31.823 -0.344 0.000 0.676 133 V HN 0.435 nan 8.190 nan 0.000 0.469 134 T N -3.289 111.192 114.554 -0.122 0.000 3.037 134 T HA 0.063 4.410 4.350 -0.005 0.000 0.252 134 T C 0.988 175.648 174.700 -0.067 0.000 1.073 134 T CA -0.013 62.040 62.100 -0.079 0.000 1.091 134 T CB -0.375 68.493 68.868 -0.001 0.000 0.935 134 T HN 0.326 nan 8.240 nan 0.000 0.488 135 N N 4.210 122.861 118.700 -0.082 0.000 2.374 135 N HA 0.042 4.779 4.740 -0.005 0.000 0.269 135 N C -1.602 173.857 175.510 -0.086 0.000 1.310 135 N CA -1.494 51.486 53.050 -0.117 0.000 0.877 135 N CB 1.244 39.646 38.487 -0.140 0.000 1.096 135 N HN 0.199 nan 8.380 nan 0.000 0.484 136 P HA 0.026 nan 4.420 nan 0.000 0.245 136 P C 0.454 177.743 177.300 -0.018 0.000 1.212 136 P CA 0.287 63.359 63.100 -0.047 0.000 0.774 136 P CB 0.077 31.748 31.700 -0.047 0.000 0.999 137 A N 0.764 123.566 122.820 -0.030 0.000 2.178 137 A HA 0.060 4.377 4.320 -0.005 0.000 0.218 137 A C 2.244 179.881 177.584 0.088 0.000 1.157 137 A CA 1.306 53.348 52.037 0.007 0.000 0.689 137 A CB -1.136 17.847 19.000 -0.028 0.000 0.787 137 A HN 0.241 nan 8.150 nan 0.000 0.465 138 A N 0.264 123.126 122.820 0.070 0.000 2.172 138 A HA -0.027 4.290 4.320 -0.005 0.000 0.216 138 A C 1.607 179.270 177.584 0.132 0.000 1.154 138 A CA 1.454 53.551 52.037 0.100 0.000 0.701 138 A CB -0.272 18.734 19.000 0.011 0.000 0.789 138 A HN 0.674 nan 8.150 nan 0.000 0.465 139 K N -2.371 118.116 120.400 0.144 0.000 2.562 139 K HA 0.228 4.545 4.320 -0.005 0.000 0.201 139 K C -0.201 176.501 176.600 0.170 0.000 1.131 139 K CA 0.434 56.817 56.287 0.160 0.000 1.059 139 K CB 0.393 32.921 32.500 0.046 0.000 0.913 139 K HN 0.060 nan 8.250 nan 0.000 0.563 140 T N 0.210 114.846 114.554 0.138 0.000 3.399 140 T HA 0.130 4.477 4.350 -0.005 0.000 0.305 140 T C -0.858 173.844 174.700 0.003 0.000 0.983 140 T CA -0.362 61.773 62.100 0.058 0.000 0.967 140 T CB 0.248 69.132 68.868 0.028 0.000 1.186 140 T HN 0.137 nan 8.240 nan 0.000 0.504 141 D N 1.206 121.586 120.400 -0.033 0.000 2.634 141 D HA 0.210 4.847 4.640 -0.005 0.000 0.236 141 D C -2.469 173.567 176.300 -0.439 0.000 1.323 141 D CA -1.318 52.592 54.000 -0.150 0.000 0.884 141 D CB 1.731 42.494 40.800 -0.062 0.000 1.496 141 D HN -0.159 nan 8.370 nan 0.000 0.525 142 P HA -0.176 nan 4.420 nan 0.000 0.217 142 P C 1.515 178.492 177.300 -0.538 0.000 1.148 142 P CA 1.284 63.683 63.100 -1.167 0.000 0.834 142 P CB 0.291 31.614 31.700 -0.629 0.000 0.783 143 S N -2.216 113.312 115.700 -0.287 0.000 2.406 143 S HA -0.016 4.451 4.470 -0.005 0.000 0.228 143 S C 1.318 175.868 174.600 -0.083 0.000 1.020 143 S CA 0.211 58.327 58.200 -0.140 0.000 0.965 143 S CB -1.118 62.025 63.200 -0.096 0.000 0.798 143 S HN 0.068 nan 8.310 nan 0.000 0.488 144 S N 3.133 118.786 115.700 -0.078 0.000 2.560 144 S HA 0.214 4.681 4.470 -0.005 0.000 0.284 144 S C -1.099 173.530 174.600 0.048 0.000 1.327 144 S CA -1.058 57.137 58.200 -0.008 0.000 1.055 144 S CB 0.854 64.058 63.200 0.006 0.000 0.868 144 S HN 0.331 nan 8.310 nan 0.000 0.506 145 P HA 0.003 nan 4.420 nan 0.000 0.225 145 P C 1.428 178.781 177.300 0.089 0.000 1.156 145 P CA 0.642 63.782 63.100 0.065 0.000 0.787 145 P CB 0.007 31.731 31.700 0.041 0.000 0.802 146 I N -1.686 118.934 120.570 0.082 0.000 3.001 146 I HA -0.096 4.071 4.170 -0.005 0.000 0.268 146 I C 0.899 177.079 176.117 0.105 0.000 1.267 146 I CA -0.104 61.240 61.300 0.074 0.000 1.472 146 I CB -0.286 37.738 38.000 0.039 0.000 1.089 146 I HN -0.186 nan 8.210 nan 0.000 0.468 147 Y N 1.494 121.793 120.300 -0.002 0.000 2.903 147 Y HA 0.166 4.713 4.550 -0.005 0.000 0.338 147 Y C 1.313 177.217 175.900 0.007 0.000 1.265 147 Y CA 1.018 59.117 58.100 -0.001 0.000 1.532 147 Y CB 0.374 38.832 38.460 -0.002 0.000 1.293 147 Y HN 0.339 nan 8.280 nan 0.000 0.609 148 G N 3.903 112.364 108.800 -0.564 0.000 2.420 148 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.221 148 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.221 148 G C 0.462 175.247 174.900 -0.192 0.000 1.117 148 G CA 0.092 44.938 45.100 -0.422 0.000 0.657 148 G HN 0.823 nan 8.290 nan 0.000 0.512 149 M N 4.168 123.714 119.600 -0.089 0.000 2.252 149 M HA 0.393 4.870 4.480 -0.005 0.000 0.348 149 M C -1.795 174.509 176.300 0.008 0.000 1.334 149 M CA -1.154 54.139 55.300 -0.011 0.000 1.071 149 M CB 0.634 33.259 32.600 0.042 0.000 1.763 149 M HN 0.202 nan 8.290 nan 0.000 0.452 150 P HA 0.258 nan 4.420 nan 0.000 0.276 150 P C -1.223 176.196 177.300 0.199 0.000 1.230 150 P CA -0.126 63.003 63.100 0.048 0.000 0.776 150 P CB 0.274 31.975 31.700 0.000 0.000 0.888 151 I N -0.298 120.348 120.570 0.127 0.000 3.067 151 I HA 0.509 4.676 4.170 -0.005 0.000 0.312 151 I C -0.472 175.691 176.117 0.076 0.000 1.073 151 I CA -1.738 59.640 61.300 0.130 0.000 1.016 151 I CB 1.251 39.241 38.000 -0.017 0.000 1.227 151 I HN 0.045 nan 8.210 nan 0.000 0.456 152 L N 2.285 123.529 121.223 0.035 0.000 2.313 152 L HA 0.257 4.594 4.340 -0.005 0.000 0.282 152 L C -0.420 176.198 176.870 -0.420 0.000 1.092 152 L CA -0.228 54.542 54.840 -0.116 0.000 0.831 152 L CB 0.156 42.208 42.059 -0.011 0.000 1.159 152 L HN 0.550 nan 8.230 nan 0.000 0.442 153 D N 3.410 123.445 120.400 -0.607 0.000 2.600 153 D HA 0.005 4.642 4.640 -0.005 0.000 0.226 153 D C 1.440 177.130 176.300 -1.016 0.000 1.119 153 D CA 0.102 53.753 54.000 -0.581 0.000 1.051 153 D CB 0.788 41.411 40.800 -0.296 0.000 1.106 153 D HN 0.453 nan 8.370 nan 0.000 0.491 154 V N -0.231 119.197 119.914 -0.809 0.000 2.809 154 V HA -0.205 3.912 4.120 -0.005 0.000 0.256 154 V C 2.020 178.025 176.094 -0.148 0.000 1.080 154 V CA 1.233 63.226 62.300 -0.512 0.000 1.102 154 V CB -0.564 31.117 31.823 -0.235 0.000 0.705 154 V HN 0.365 nan 8.190 nan 0.000 0.475 155 E N 1.180 121.302 120.200 -0.130 0.000 2.204 155 E HA -0.258 4.089 4.350 -0.005 0.000 0.194 155 E C 1.992 178.593 176.600 0.003 0.000 0.989 155 E CA 1.343 57.727 56.400 -0.027 0.000 0.824 155 E CB -0.443 29.240 29.700 -0.027 0.000 0.756 155 E HN 0.626 nan 8.360 nan 0.000 0.477 156 K N 0.775 121.168 120.400 -0.012 0.000 2.442 156 K HA 0.076 4.393 4.320 -0.005 0.000 0.198 156 K C 0.765 177.433 176.600 0.113 0.000 1.042 156 K CA 0.458 56.778 56.287 0.054 0.000 0.958 156 K CB 0.113 32.655 32.500 0.070 0.000 0.766 156 K HN 0.165 nan 8.250 nan 0.000 0.474 157 A N 0.144 123.056 122.820 0.154 0.000 2.322 157 A HA 0.411 4.728 4.320 -0.005 0.000 0.269 157 A C 1.401 179.043 177.584 0.097 0.000 1.094 157 A CA 0.029 52.159 52.037 0.155 0.000 0.807 157 A CB 0.560 19.695 19.000 0.224 0.000 1.047 157 A HN 0.261 nan 8.150 nan 0.000 0.487 158 G N 0.051 108.896 108.800 0.076 0.000 2.553 158 G HA2 0.043 4.000 3.960 -0.005 0.000 0.218 158 G HA3 0.043 4.000 3.960 -0.005 0.000 0.218 158 G C 0.791 175.729 174.900 0.064 0.000 1.195 158 G CA 1.812 46.948 45.100 0.060 0.000 0.779 158 G HN 0.984 nan 8.290 nan 0.000 0.577 159 T N -1.952 112.646 114.554 0.072 0.000 2.883 159 T HA 0.529 4.876 4.350 -0.005 0.000 0.296 159 T C -1.578 173.175 174.700 0.088 0.000 1.117 159 T CA -0.544 61.603 62.100 0.078 0.000 1.006 159 T CB 2.049 70.960 68.868 0.073 0.000 1.191 159 T HN 0.125 nan 8.240 nan 0.000 0.508 160 V N 4.379 124.350 119.914 0.096 0.000 2.443 160 V HA 0.494 4.611 4.120 -0.005 0.000 0.293 160 V C -0.860 175.282 176.094 0.081 0.000 1.021 160 V CA -0.994 61.353 62.300 0.080 0.000 0.848 160 V CB 1.473 33.364 31.823 0.114 0.000 0.998 160 V HN 0.647 nan 8.190 nan 0.000 0.424 161 L N 4.555 125.781 121.223 0.005 0.000 2.350 161 L HA 0.555 4.892 4.340 -0.005 0.000 0.275 161 L C -0.530 176.205 176.870 -0.224 0.000 1.099 161 L CA -0.023 54.795 54.840 -0.037 0.000 0.808 161 L CB 0.570 42.646 42.059 0.029 0.000 1.149 161 L HN 0.568 nan 8.230 nan 0.000 0.442 162 F N 3.404 123.229 119.950 -0.209 0.000 2.810 162 F HA 0.420 4.944 4.527 -0.005 0.000 0.373 162 F C 0.220 175.864 175.800 -0.260 0.000 1.174 162 F CA -0.340 57.532 58.000 -0.213 0.000 1.141 162 F CB 0.986 39.890 39.000 -0.160 0.000 1.420 162 F HN 0.256 nan 8.300 nan 0.000 0.518 163 I N 5.884 126.363 120.570 -0.151 0.000 2.322 163 I HA 0.287 4.454 4.170 -0.005 0.000 0.292 163 I C -0.555 175.550 176.117 -0.020 0.000 1.060 163 I CA -0.201 61.030 61.300 -0.116 0.000 1.309 163 I CB 0.523 38.417 38.000 -0.176 0.000 1.415 163 I HN 0.492 nan 8.210 nan 0.000 0.492 164 K N 5.158 125.566 120.400 0.014 0.000 2.557 164 K HA 0.466 4.783 4.320 -0.005 0.000 0.261 164 K C -0.192 176.486 176.600 0.131 0.000 0.932 164 K CA -0.954 55.372 56.287 0.065 0.000 0.829 164 K CB 1.678 34.229 32.500 0.085 0.000 1.358 164 K HN 0.290 nan 8.250 nan 0.000 0.430 165 R N 0.424 120.986 120.500 0.103 0.000 2.117 165 R HA -0.138 4.199 4.340 -0.005 0.000 0.243 165 R C 0.994 177.362 176.300 0.112 0.000 1.143 165 R CA 2.369 58.530 56.100 0.102 0.000 0.968 165 R CB -0.251 30.077 30.300 0.046 0.000 0.863 165 R HN 0.853 nan 8.270 nan 0.000 0.444 166 S N -2.180 113.577 115.700 0.095 0.000 3.144 166 S HA 0.307 4.774 4.470 -0.005 0.000 0.325 166 S C 0.289 174.908 174.600 0.032 0.000 1.161 166 S CA -0.939 57.233 58.200 -0.046 0.000 0.920 166 S CB 1.037 64.195 63.200 -0.070 0.000 1.340 166 S HN -0.136 nan 8.310 nan 0.000 0.681 167 M N 1.279 120.845 119.600 -0.057 0.000 2.419 167 M HA 0.415 4.892 4.480 -0.005 0.000 0.252 167 M C 0.728 177.068 176.300 0.067 0.000 1.143 167 M CA -0.200 55.083 55.300 -0.028 0.000 0.985 167 M CB -0.750 31.851 32.600 0.001 0.000 1.489 167 M HN 0.802 nan 8.290 nan 0.000 0.484 168 A N 1.405 124.265 122.820 0.068 0.000 2.425 168 A HA 0.359 4.676 4.320 -0.005 0.000 0.242 168 A C 0.888 178.582 177.584 0.183 0.000 1.077 168 A CA -0.150 51.949 52.037 0.104 0.000 0.781 168 A CB 0.195 19.239 19.000 0.073 0.000 1.020 168 A HN 0.531 nan 8.150 nan 0.000 0.494 169 S N 1.356 117.150 115.700 0.156 0.000 2.634 169 S HA 0.561 5.028 4.470 -0.005 0.000 0.261 169 S C 0.910 175.592 174.600 0.137 0.000 1.271 169 S CA -0.294 57.995 58.200 0.148 0.000 0.985 169 S CB 0.615 63.857 63.200 0.070 0.000 0.968 169 S HN 1.294 nan 8.310 nan 0.000 0.568 170 G N -0.551 108.321 108.800 0.120 0.000 2.624 170 G HA2 0.228 4.185 3.960 -0.005 0.000 0.217 170 G HA3 0.228 4.185 3.960 -0.005 0.000 0.217 170 G C 0.404 175.382 174.900 0.131 0.000 1.506 170 G CA -0.112 45.075 45.100 0.145 0.000 1.072 170 G HN 0.818 nan 8.290 nan 0.000 0.568 171 Y N 0.798 121.107 120.300 0.015 0.000 2.163 171 Y HA 0.044 4.591 4.550 -0.005 0.000 0.288 171 Y C 2.811 178.704 175.900 -0.010 0.000 1.136 171 Y CA 2.192 60.281 58.100 -0.017 0.000 1.147 171 Y CB -0.286 38.136 38.460 -0.064 0.000 0.987 171 Y HN 0.273 nan 8.280 nan 0.000 0.509 172 A N -0.048 122.833 122.820 0.102 0.000 2.209 172 A HA 0.216 4.533 4.320 -0.005 0.000 0.212 172 A C 1.704 179.262 177.584 -0.044 0.000 1.158 172 A CA 0.874 52.924 52.037 0.021 0.000 0.742 172 A CB -1.477 17.575 19.000 0.087 0.000 0.790 172 A HN 0.996 nan 8.150 nan 0.000 0.472 173 G N -0.728 108.049 108.800 -0.038 0.000 2.298 173 G HA2 0.001 3.958 3.960 -0.005 0.000 0.287 173 G HA3 0.001 3.958 3.960 -0.005 0.000 0.287 173 G C 0.022 174.911 174.900 -0.019 0.000 1.075 173 G CA 0.523 45.604 45.100 -0.033 0.000 0.960 173 G HN 1.800 nan 8.290 nan 0.000 0.502 174 V N -3.843 116.059 119.914 -0.020 0.000 2.876 174 V HA 0.812 4.929 4.120 -0.005 0.000 0.312 174 V C 0.276 176.327 176.094 -0.071 0.000 1.085 174 V CA -1.821 60.457 62.300 -0.036 0.000 0.945 174 V CB 2.154 33.951 31.823 -0.042 0.000 1.017 174 V HN 0.230 nan 8.190 nan 0.000 0.428 175 E N 2.760 122.923 120.200 -0.061 0.000 2.392 175 E HA 0.148 4.495 4.350 -0.005 0.000 0.264 175 E C -0.576 175.828 176.600 -0.326 0.000 1.024 175 E CA 0.076 56.410 56.400 -0.111 0.000 0.903 175 E CB 0.821 30.540 29.700 0.033 0.000 0.963 175 E HN 0.742 nan 8.360 nan 0.000 0.432 176 N N 2.249 120.499 118.700 -0.748 0.000 2.434 176 N HA 0.005 4.742 4.740 -0.005 0.000 0.272 176 N C 0.571 175.623 175.510 -0.765 0.000 1.040 176 N CA 0.046 52.529 53.050 -0.945 0.000 0.956 176 N CB 0.863 38.239 38.487 -1.851 0.000 1.108 176 N HN 0.397 nan 8.380 nan 0.000 0.481 177 E N 2.621 122.558 120.200 -0.438 0.000 2.110 177 E HA -0.133 4.214 4.350 -0.005 0.000 0.193 177 E C 1.541 177.939 176.600 -0.338 0.000 0.988 177 E CA 0.897 57.126 56.400 -0.286 0.000 0.804 177 E CB 0.177 29.809 29.700 -0.113 0.000 0.745 177 E HN 0.584 nan 8.360 nan 0.000 0.458 178 L N 0.363 121.396 121.223 -0.316 0.000 2.127 178 L HA -0.195 4.142 4.340 -0.005 0.000 0.211 178 L C 2.212 178.933 176.870 -0.249 0.000 1.089 178 L CA 0.628 55.354 54.840 -0.189 0.000 0.757 178 L CB -0.315 41.719 42.059 -0.042 0.000 0.899 178 L HN 0.126 nan 8.230 nan 0.000 0.434 179 F N 0.439 119.967 119.950 -0.702 0.000 2.111 179 F HA -0.234 4.290 4.527 -0.005 0.000 0.300 179 F C 1.123 176.623 175.800 -0.501 0.000 1.088 179 F CA 0.657 58.188 58.000 -0.782 0.000 1.243 179 F CB -1.111 37.369 39.000 -0.867 0.000 0.996 179 F HN 0.003 nan 8.300 nan 0.000 0.483 180 F N 0.547 120.552 119.950 0.093 0.000 2.359 180 F HA 0.645 5.169 4.527 -0.005 0.000 0.369 180 F C -0.109 175.711 175.800 0.033 0.000 1.084 180 F CA -1.145 56.883 58.000 0.048 0.000 1.096 180 F CB 0.609 39.639 39.000 0.050 0.000 1.335 180 F HN -0.106 nan 8.300 nan 0.000 0.457 181 R N 0.636 121.235 120.500 0.166 0.000 2.728 181 R HA 0.271 4.608 4.340 -0.005 0.000 0.259 181 R C -0.652 175.701 176.300 0.090 0.000 1.057 181 R CA -0.964 55.211 56.100 0.124 0.000 0.908 181 R CB 0.468 30.826 30.300 0.097 0.000 1.259 181 R HN 0.417 nan 8.270 nan 0.000 0.472 182 N N 0.859 119.605 118.700 0.076 0.000 2.242 182 N HA -0.222 4.515 4.740 -0.005 0.000 0.191 182 N C 0.366 175.913 175.510 0.062 0.000 1.005 182 N CA 1.777 54.864 53.050 0.062 0.000 0.877 182 N CB -0.087 38.431 38.487 0.051 0.000 0.983 182 N HN 0.632 nan 8.380 nan 0.000 0.439 183 N N 0.271 119.010 118.700 0.065 0.000 2.362 183 N HA -0.021 4.716 4.740 -0.005 0.000 0.204 183 N C -0.664 174.900 175.510 0.090 0.000 1.166 183 N CA 0.341 53.433 53.050 0.070 0.000 0.831 183 N CB 0.278 38.804 38.487 0.064 0.000 1.008 183 N HN -0.112 nan 8.380 nan 0.000 0.472 184 T N 0.688 115.298 114.554 0.093 0.000 2.900 184 T HA 0.475 4.822 4.350 -0.005 0.000 0.295 184 T C -0.921 173.828 174.700 0.082 0.000 1.044 184 T CA -0.645 61.529 62.100 0.123 0.000 0.995 184 T CB 2.378 71.321 68.868 0.125 0.000 1.072 184 T HN 0.068 nan 8.240 nan 0.000 0.473 185 M N 3.249 122.901 119.600 0.088 0.000 2.271 185 M HA 0.445 4.922 4.480 -0.005 0.000 0.285 185 M C -1.693 174.571 176.300 -0.059 0.000 1.059 185 M CA -0.761 54.544 55.300 0.009 0.000 0.940 185 M CB 1.823 34.438 32.600 0.025 0.000 1.636 185 M HN 0.428 nan 8.290 nan 0.000 0.460 186 M N 5.779 125.233 119.600 -0.244 0.000 2.069 186 M HA 0.309 4.786 4.480 -0.005 0.000 0.349 186 M C -1.042 174.880 176.300 -0.631 0.000 1.194 186 M CA -0.687 54.289 55.300 -0.540 0.000 1.081 186 M CB 0.164 32.181 32.600 -0.972 0.000 1.500 186 M HN 0.446 nan 8.290 nan 0.000 0.438 187 L N 5.019 126.020 121.223 -0.371 0.000 2.334 187 L HA 0.304 4.641 4.340 -0.005 0.000 0.286 187 L C -0.474 176.275 176.870 -0.202 0.000 1.108 187 L CA 0.215 54.918 54.840 -0.228 0.000 0.875 187 L CB -0.849 41.160 42.059 -0.084 0.000 1.246 187 L HN 0.318 nan 8.230 nan 0.000 0.439 188 F N 2.506 122.444 119.950 -0.020 0.000 2.471 188 F HA 0.585 5.109 4.527 -0.005 0.000 0.365 188 F C 1.174 176.964 175.800 -0.017 0.000 1.095 188 F CA -0.035 57.945 58.000 -0.032 0.000 1.174 188 F CB 0.511 39.489 39.000 -0.037 0.000 1.105 188 F HN 0.565 nan 8.300 nan 0.000 0.535 189 G N 2.870 111.777 108.800 0.178 0.000 2.352 189 G HA2 0.102 4.059 3.960 -0.005 0.000 0.283 189 G HA3 0.102 4.059 3.960 -0.005 0.000 0.283 189 G C -1.803 173.135 174.900 0.062 0.000 1.308 189 G CA -1.208 43.952 45.100 0.100 0.000 0.892 189 G HN 0.494 nan 8.290 nan 0.000 0.504 190 D N -0.100 120.326 120.400 0.044 0.000 2.399 190 D HA 0.539 5.176 4.640 -0.005 0.000 0.241 190 D C 1.449 177.767 176.300 0.030 0.000 1.133 190 D CA 0.851 54.869 54.000 0.029 0.000 0.890 190 D CB 1.414 42.228 40.800 0.024 0.000 1.201 190 D HN 0.757 nan 8.370 nan 0.000 0.432 191 A N 3.734 126.566 122.820 0.020 0.000 2.016 191 A HA -0.083 4.234 4.320 -0.005 0.000 0.217 191 A C 1.913 179.528 177.584 0.052 0.000 1.162 191 A CA 0.958 53.011 52.037 0.028 0.000 0.662 191 A CB -0.283 18.721 19.000 0.007 0.000 0.812 191 A HN 0.640 nan 8.150 nan 0.000 0.450 192 K N -0.438 119.988 120.400 0.043 0.000 2.098 192 K HA -0.077 4.240 4.320 -0.005 0.000 0.203 192 K C 2.070 178.699 176.600 0.048 0.000 1.051 192 K CA 1.372 57.689 56.287 0.051 0.000 0.957 192 K CB -0.062 32.464 32.500 0.043 0.000 0.738 192 K HN 0.219 nan 8.250 nan 0.000 0.447 193 K N 0.465 120.889 120.400 0.039 0.000 2.062 193 K HA 0.004 4.321 4.320 -0.005 0.000 0.205 193 K C 2.049 178.673 176.600 0.041 0.000 1.051 193 K CA 1.165 57.473 56.287 0.035 0.000 0.941 193 K CB -0.010 32.507 32.500 0.029 0.000 0.719 193 K HN 0.056 nan 8.250 nan 0.000 0.440 194 M N 0.357 119.987 119.600 0.051 0.000 2.117 194 M HA -0.119 4.358 4.480 -0.005 0.000 0.262 194 M C 1.681 178.031 176.300 0.083 0.000 1.065 194 M CA 1.819 57.156 55.300 0.062 0.000 1.114 194 M CB -0.741 31.898 32.600 0.066 0.000 1.361 194 M HN 0.173 nan 8.290 nan 0.000 0.408 195 T N -0.541 114.075 114.554 0.104 0.000 2.942 195 T HA -0.091 4.256 4.350 -0.005 0.000 0.265 195 T C 1.684 176.413 174.700 0.049 0.000 1.062 195 T CA 0.995 63.166 62.100 0.117 0.000 1.139 195 T CB -0.093 68.870 68.868 0.158 0.000 0.883 195 T HN 0.422 nan 8.240 nan 0.000 0.468 196 E N 1.088 121.313 120.200 0.042 0.000 2.106 196 E HA -0.107 4.240 4.350 -0.005 0.000 0.192 196 E C 2.383 178.986 176.600 0.006 0.000 0.984 196 E CA 0.821 57.233 56.400 0.021 0.000 0.806 196 E CB -0.029 29.684 29.700 0.023 0.000 0.750 196 E HN 0.518 nan 8.360 nan 0.000 0.458 197 Q N -0.110 119.696 119.800 0.011 0.000 2.230 197 Q HA -0.076 4.261 4.340 -0.005 0.000 0.202 197 Q C 1.962 177.948 176.000 -0.023 0.000 0.963 197 Q CA 0.720 56.521 55.803 -0.003 0.000 0.866 197 Q CB 0.149 28.891 28.738 0.006 0.000 0.931 197 Q HN 0.339 nan 8.270 nan 0.000 0.452 198 I N -0.648 119.912 120.570 -0.017 0.000 2.500 198 I HA -0.188 3.979 4.170 -0.005 0.000 0.252 198 I C 1.920 177.991 176.117 -0.077 0.000 1.142 198 I CA 0.486 61.756 61.300 -0.050 0.000 1.451 198 I CB 0.092 38.073 38.000 -0.031 0.000 1.093 198 I HN 0.008 nan 8.210 nan 0.000 0.430 199 V N 0.229 120.108 119.914 -0.058 0.000 2.427 199 V HA -0.243 3.874 4.120 -0.005 0.000 0.248 199 V C 2.463 178.525 176.094 -0.053 0.000 1.051 199 V CA 1.543 63.807 62.300 -0.059 0.000 1.048 199 V CB -0.607 31.193 31.823 -0.038 0.000 0.666 199 V HN 0.436 nan 8.190 nan 0.000 0.456 200 Q N -0.155 119.619 119.800 -0.044 0.000 2.124 200 Q HA -0.142 4.195 4.340 -0.005 0.000 0.202 200 Q C 2.437 178.401 176.000 -0.060 0.000 0.977 200 Q CA 1.848 57.626 55.803 -0.042 0.000 0.850 200 Q CB -0.443 28.277 28.738 -0.031 0.000 0.901 200 Q HN 0.653 nan 8.270 nan 0.000 0.429 201 A N 0.197 122.966 122.820 -0.086 0.000 2.015 201 A HA -0.072 4.245 4.320 -0.005 0.000 0.219 201 A C 1.357 178.862 177.584 -0.133 0.000 1.163 201 A CA 0.694 52.651 52.037 -0.133 0.000 0.646 201 A CB -0.171 18.712 19.000 -0.195 0.000 0.806 201 A HN 0.260 nan 8.150 nan 0.000 0.448 202 M N -0.457 119.079 119.600 -0.105 0.000 2.219 202 M HA 0.295 4.772 4.480 -0.005 0.000 0.280 202 M C -0.159 176.109 176.300 -0.054 0.000 1.189 202 M CA -0.411 54.840 55.300 -0.082 0.000 1.010 202 M CB 0.477 33.026 32.600 -0.083 0.000 1.422 202 M HN 0.187 nan 8.290 nan 0.000 0.504 203 N N 0.000 118.676 118.700 -0.039 0.000 1.763 203 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 203 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 203 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667