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 1n06_1_A DATA FIRST_RESID 9 DATA SEQUENCE RPEIVGPEKV QSPYPIRFEG KVVHGFGRGS KELGIPTANI SEDAIQELLR DATA SEQUENCE YRDSGVYFGY AMVQKRVFPM VMSVGWNPYY KNKLRSAEVH LIERQGEDFY DATA SEQUENCE EEIMRVIVLG YIRPELNYAG LDKLIEDIHT DIRVALNSMD RPSYSSYKKD DATA SEQUENCE PFFK 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.278 176.300 -0.037 0.000 0.893 9 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 9 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 10 P HA 0.209 nan 4.420 nan 0.000 0.276 10 P C -0.238 177.023 177.300 -0.064 0.000 1.244 10 P CA -0.323 62.749 63.100 -0.045 0.000 0.801 10 P CB 1.005 32.681 31.700 -0.040 0.000 1.006 11 E N 0.248 120.409 120.200 -0.066 0.000 2.489 11 E HA 0.192 4.627 4.350 0.141 0.000 0.193 11 E C 0.473 177.003 176.600 -0.117 0.000 1.057 11 E CA 0.126 56.477 56.400 -0.082 0.000 0.866 11 E CB 0.246 29.907 29.700 -0.066 0.000 0.916 11 E HN 0.471 nan 8.360 nan 0.000 0.500 12 I N -0.187 120.313 120.570 -0.118 0.000 2.841 12 I HA 0.225 4.479 4.170 0.141 0.000 0.298 12 I C -1.303 174.734 176.117 -0.132 0.000 1.304 12 I CA -0.945 60.258 61.300 -0.161 0.000 1.019 12 I CB 1.954 39.871 38.000 -0.137 0.000 1.282 12 I HN -0.219 nan 8.210 nan 0.000 0.432 13 V N 3.068 122.881 119.914 -0.168 0.000 3.160 13 V HA 1.078 5.283 4.120 0.141 0.000 0.310 13 V C 0.051 176.151 176.094 0.011 0.000 1.181 13 V CA 0.057 62.321 62.300 -0.060 0.000 1.047 13 V CB 0.902 32.706 31.823 -0.032 0.000 1.068 13 V HN 1.635 nan 8.190 nan 0.000 0.441 14 G N 1.241 110.111 108.800 0.115 0.000 2.787 14 G HA2 0.001 4.046 3.960 0.141 0.000 0.685 14 G HA3 0.001 4.046 3.960 0.141 0.000 0.685 14 G C -2.262 172.748 174.900 0.184 0.000 1.437 14 G CA -0.212 45.011 45.100 0.205 0.000 0.872 14 G HN 1.165 nan 8.290 nan 0.000 0.566 15 P HA 0.256 nan 4.420 nan 0.000 0.272 15 P C 0.747 178.219 177.300 0.287 0.000 1.240 15 P CA -0.102 63.130 63.100 0.221 0.000 0.791 15 P CB 0.908 32.732 31.700 0.207 0.000 0.978 16 E N 0.035 120.362 120.200 0.212 0.000 2.160 16 E HA -0.138 4.297 4.350 0.141 0.000 0.195 16 E C 0.180 176.993 176.600 0.355 0.000 0.991 16 E CA 1.275 57.812 56.400 0.228 0.000 0.810 16 E CB 0.098 29.884 29.700 0.142 0.000 0.742 16 E HN 0.420 nan 8.360 nan 0.000 0.466 17 K N 0.339 120.909 120.400 0.284 0.000 2.316 17 K HA 0.322 4.726 4.320 0.141 0.000 0.251 17 K C -0.872 175.774 176.600 0.076 0.000 0.934 17 K CA -0.755 55.641 56.287 0.183 0.000 0.802 17 K CB 2.902 35.470 32.500 0.113 0.000 1.171 17 K HN -0.204 nan 8.250 nan 0.000 0.426 18 V N 2.997 122.789 119.914 -0.204 0.000 2.584 18 V HA -0.095 4.110 4.120 0.141 0.000 0.303 18 V C 0.090 176.180 176.094 -0.008 0.000 1.035 18 V CA 0.600 62.739 62.300 -0.269 0.000 1.172 18 V CB 0.037 31.639 31.823 -0.369 0.000 0.896 18 V HN 0.715 nan 8.190 nan 0.000 0.486 19 Q N 2.347 122.201 119.800 0.090 0.000 2.397 19 Q HA 0.470 4.895 4.340 0.141 0.000 0.275 19 Q C -0.106 175.942 176.000 0.079 0.000 1.090 19 Q CA -0.633 55.228 55.803 0.096 0.000 0.809 19 Q CB 2.280 31.089 28.738 0.117 0.000 1.362 19 Q HN 0.935 nan 8.270 nan 0.000 0.431 20 S N 1.201 116.891 115.700 -0.015 0.000 2.550 20 S HA 0.020 4.574 4.470 0.141 0.000 0.285 20 S C -1.443 173.002 174.600 -0.259 0.000 1.326 20 S CA -0.630 57.494 58.200 -0.127 0.000 1.037 20 S CB 0.166 63.310 63.200 -0.093 0.000 0.838 20 S HN 0.605 nan 8.310 nan 0.000 0.519 21 P HA 0.089 nan 4.420 nan 0.000 0.245 21 P C -0.511 176.514 177.300 -0.458 0.000 1.212 21 P CA 0.151 62.988 63.100 -0.439 0.000 0.774 21 P CB -0.220 31.229 31.700 -0.419 0.000 0.999 22 Y N 2.558 122.813 120.300 -0.076 0.000 2.336 22 Y HA 0.294 4.939 4.550 0.157 0.000 0.331 22 Y C -1.436 174.359 175.900 -0.174 0.000 1.211 22 Y CA -2.864 55.149 58.100 -0.145 0.000 1.346 22 Y CB -0.252 38.103 38.460 -0.175 0.000 1.271 22 Y HN -0.030 nan 8.280 nan 0.000 0.538 23 P HA 0.252 nan 4.420 nan 0.000 0.278 23 P C -0.828 176.423 177.300 -0.081 0.000 1.238 23 P CA -0.050 62.957 63.100 -0.156 0.000 0.794 23 P CB 1.427 32.879 31.700 -0.414 0.000 0.955 24 I N 3.232 123.789 120.570 -0.021 0.000 2.355 24 I HA 0.353 4.608 4.170 0.141 0.000 0.288 24 I C 0.809 176.906 176.117 -0.034 0.000 0.999 24 I CA -0.682 60.606 61.300 -0.020 0.000 1.163 24 I CB 1.292 39.316 38.000 0.040 0.000 1.316 24 I HN 0.138 nan 8.210 nan 0.000 0.454 25 R N 6.727 127.141 120.500 -0.142 0.000 2.532 25 R HA 0.792 5.216 4.340 0.141 0.000 0.295 25 R C -1.045 175.182 176.300 -0.123 0.000 0.968 25 R CA -0.611 55.286 56.100 -0.338 0.000 0.916 25 R CB 1.854 31.643 30.300 -0.852 0.000 1.124 25 R HN 0.569 nan 8.270 nan 0.000 0.463 26 F N -1.204 118.687 119.950 -0.098 0.000 2.807 26 F HA 0.419 5.027 4.527 0.135 0.000 0.316 26 F C -1.881 174.122 175.800 0.338 0.000 1.162 26 F CA -1.227 56.828 58.000 0.090 0.000 0.910 26 F CB 1.402 40.416 39.000 0.023 0.000 1.314 26 F HN 0.572 nan 8.300 nan 0.000 0.454 27 E N 1.034 121.547 120.200 0.522 0.000 2.356 27 E HA 0.795 5.229 4.350 0.141 0.000 0.275 27 E C -1.179 175.655 176.600 0.390 0.000 0.904 27 E CA -1.342 55.242 56.400 0.306 0.000 0.757 27 E CB 2.504 32.338 29.700 0.224 0.000 1.232 27 E HN 1.277 nan 8.360 nan 0.000 0.442 28 G N 1.079 110.046 108.800 0.280 0.000 2.698 28 G HA2 0.383 4.427 3.960 0.141 0.000 0.293 28 G HA3 0.383 4.427 3.960 0.141 0.000 0.293 28 G C -1.678 173.331 174.900 0.182 0.000 1.437 28 G CA -1.023 44.232 45.100 0.259 0.000 0.852 28 G HN 0.477 nan 8.290 nan 0.000 0.499 29 K N 0.479 120.974 120.400 0.158 0.000 2.174 29 K HA 0.538 4.942 4.320 0.141 0.000 0.275 29 K C -0.117 176.584 176.600 0.170 0.000 1.015 29 K CA -0.531 55.845 56.287 0.147 0.000 0.933 29 K CB 1.332 33.909 32.500 0.129 0.000 1.025 29 K HN 0.193 nan 8.250 nan 0.000 0.463 30 V N 5.841 125.867 119.914 0.186 0.000 2.427 30 V HA 0.121 4.326 4.120 0.141 0.000 0.268 30 V C 0.159 176.386 176.094 0.222 0.000 1.046 30 V CA -0.351 62.062 62.300 0.188 0.000 0.970 30 V CB 0.378 32.322 31.823 0.201 0.000 1.001 30 V HN 0.605 nan 8.190 nan 0.000 0.476 31 V N 2.189 122.242 119.914 0.232 0.000 3.158 31 V HA 0.671 4.875 4.120 0.141 0.000 0.315 31 V C -0.115 176.179 176.094 0.334 0.000 1.148 31 V CA -1.093 61.389 62.300 0.303 0.000 1.042 31 V CB 1.582 33.538 31.823 0.222 0.000 1.101 31 V HN 0.745 nan 8.190 nan 0.000 0.448 32 H N 0.038 119.224 119.070 0.193 0.000 2.660 32 H HA 0.655 5.298 4.556 0.145 0.000 0.374 32 H C 0.878 176.301 175.328 0.158 0.000 1.291 32 H CA 1.238 57.374 56.048 0.147 0.000 1.437 32 H CB 1.055 30.758 29.762 -0.098 0.000 1.509 32 H HN 1.058 nan 8.280 nan 0.000 0.614 33 G N -0.319 108.643 108.800 0.271 0.000 3.441 33 G HA2 0.167 4.211 3.960 0.141 0.000 0.195 33 G HA3 0.167 4.211 3.960 0.141 0.000 0.195 33 G C 0.007 175.107 174.900 0.333 0.000 1.633 33 G CA 0.061 45.341 45.100 0.301 0.000 0.895 33 G HN 0.645 nan 8.290 nan 0.000 0.654 34 F N -1.941 118.086 119.950 0.129 0.000 2.752 34 F HA 0.537 5.144 4.527 0.135 0.000 0.310 34 F C 1.228 177.065 175.800 0.061 0.000 1.097 34 F CA 0.254 58.308 58.000 0.090 0.000 1.238 34 F CB 0.625 39.727 39.000 0.171 0.000 1.061 34 F HN 0.759 nan 8.300 nan 0.000 0.591 35 G N 1.011 109.464 108.800 -0.578 0.000 2.559 35 G HA2 -0.136 3.908 3.960 0.141 0.000 0.202 35 G HA3 -0.136 3.908 3.960 0.141 0.000 0.202 35 G C 0.031 174.604 174.900 -0.545 0.000 0.992 35 G CA -0.456 44.395 45.100 -0.415 0.000 0.764 35 G HN 0.374 nan 8.290 nan 0.000 0.525 36 R N 1.530 121.455 120.500 -0.957 0.000 2.441 36 R HA 0.438 4.862 4.340 0.141 0.000 0.300 36 R C 1.204 177.351 176.300 -0.254 0.000 1.284 36 R CA 0.293 56.059 56.100 -0.556 0.000 1.069 36 R CB -0.374 29.609 30.300 -0.529 0.000 1.087 36 R HN 0.200 nan 8.270 nan 0.000 0.519 37 G N 2.504 111.208 108.800 -0.160 0.000 2.686 37 G HA2 -0.135 3.909 3.960 0.141 0.000 0.280 37 G HA3 -0.135 3.909 3.960 0.141 0.000 0.280 37 G C 1.081 175.946 174.900 -0.057 0.000 0.666 37 G CA 0.213 45.262 45.100 -0.085 0.000 2.114 37 G HN 0.778 nan 8.290 nan 0.000 0.553 38 S N 1.346 117.012 115.700 -0.057 0.000 2.382 38 S HA -0.183 4.371 4.470 0.141 0.000 0.228 38 S C 2.041 176.625 174.600 -0.027 0.000 1.027 38 S CA 1.308 59.488 58.200 -0.034 0.000 0.991 38 S CB -0.176 63.011 63.200 -0.021 0.000 0.823 38 S HN 0.551 nan 8.310 nan 0.000 0.469 39 K N 1.360 121.742 120.400 -0.030 0.000 2.113 39 K HA -0.197 4.207 4.320 0.141 0.000 0.208 39 K C 2.309 178.900 176.600 -0.014 0.000 1.047 39 K CA 1.832 58.104 56.287 -0.025 0.000 0.928 39 K CB -0.231 32.245 32.500 -0.040 0.000 0.716 39 K HN 0.650 nan 8.250 nan 0.000 0.446 40 E N -0.278 119.913 120.200 -0.015 0.000 2.230 40 E HA -0.089 4.346 4.350 0.141 0.000 0.192 40 E C 1.094 177.692 176.600 -0.004 0.000 0.987 40 E CA 0.205 56.600 56.400 -0.008 0.000 0.841 40 E CB 0.234 29.928 29.700 -0.010 0.000 0.783 40 E HN 0.164 nan 8.360 nan 0.000 0.481 41 L N 0.108 121.325 121.223 -0.009 0.000 2.650 41 L HA 0.164 4.589 4.340 0.141 0.000 0.235 41 L C 1.488 178.356 176.870 -0.003 0.000 1.149 41 L CA 1.316 56.152 54.840 -0.006 0.000 0.887 41 L CB -0.244 41.808 42.059 -0.011 0.000 1.021 41 L HN 0.327 nan 8.230 nan 0.000 0.441 42 G N 0.574 109.376 108.800 0.003 0.000 2.184 42 G HA2 -0.306 3.738 3.960 0.141 0.000 0.264 42 G HA3 -0.306 3.738 3.960 0.141 0.000 0.264 42 G C 0.644 175.544 174.900 0.000 0.000 0.975 42 G CA 0.493 45.604 45.100 0.018 0.000 0.642 42 G HN 0.510 nan 8.290 nan 0.000 0.536 43 I N -2.056 118.488 120.570 -0.044 0.000 2.925 43 I HA 0.404 4.659 4.170 0.141 0.000 0.296 43 I C -2.433 173.644 176.117 -0.067 0.000 1.413 43 I CA -2.652 58.568 61.300 -0.134 0.000 0.932 43 I CB 1.467 39.354 38.000 -0.188 0.000 1.873 43 I HN -0.118 nan 8.210 nan 0.000 0.619 44 P HA 0.100 nan 4.420 nan 0.000 0.267 44 P C -0.084 177.298 177.300 0.137 0.000 1.209 44 P CA 0.691 63.822 63.100 0.051 0.000 0.763 44 P CB 1.097 32.809 31.700 0.021 0.000 0.816 45 T N -0.019 114.570 114.554 0.058 0.000 2.861 45 T HA 0.682 5.116 4.350 0.141 0.000 0.287 45 T C -0.396 174.318 174.700 0.025 0.000 1.003 45 T CA -0.984 61.172 62.100 0.092 0.000 0.977 45 T CB 1.534 70.460 68.868 0.097 0.000 0.996 45 T HN 0.386 nan 8.240 nan 0.000 0.448 46 A N 3.434 126.281 122.820 0.045 0.000 2.289 46 A HA 0.615 5.019 4.320 0.141 0.000 0.298 46 A C 0.020 177.657 177.584 0.089 0.000 1.208 46 A CA -0.890 51.152 52.037 0.008 0.000 0.845 46 A CB -0.285 18.786 19.000 0.119 0.000 1.125 46 A HN 0.907 nan 8.150 nan 0.000 0.517 47 N N 1.216 119.972 118.700 0.093 0.000 2.488 47 N HA 0.455 5.279 4.740 0.141 0.000 0.274 47 N C -0.784 174.818 175.510 0.153 0.000 1.111 47 N CA -0.170 52.964 53.050 0.140 0.000 0.974 47 N CB 0.989 39.578 38.487 0.170 0.000 1.089 47 N HN 0.538 nan 8.380 nan 0.000 0.465 48 I N 0.740 121.405 120.570 0.159 0.000 2.396 48 I HA 0.124 4.378 4.170 0.141 0.000 0.292 48 I C 0.783 176.986 176.117 0.142 0.000 0.999 48 I CA -0.292 61.115 61.300 0.178 0.000 1.310 48 I CB 1.318 39.460 38.000 0.237 0.000 1.404 48 I HN 0.430 nan 8.210 nan 0.000 0.496 49 S N 4.134 119.919 115.700 0.142 0.000 2.575 49 S HA -0.048 4.506 4.470 0.141 0.000 0.295 49 S C 1.470 176.113 174.600 0.071 0.000 1.267 49 S CA -0.049 58.217 58.200 0.110 0.000 1.074 49 S CB 0.108 63.373 63.200 0.108 0.000 0.829 49 S HN 0.747 nan 8.310 nan 0.000 0.497 50 E N 3.622 123.854 120.200 0.053 0.000 2.171 50 E HA -0.258 4.177 4.350 0.141 0.000 0.197 50 E C 1.273 177.869 176.600 -0.007 0.000 0.997 50 E CA 1.663 58.073 56.400 0.016 0.000 0.810 50 E CB -0.419 29.290 29.700 0.016 0.000 0.738 50 E HN 0.894 nan 8.360 nan 0.000 0.467 51 D N 1.322 121.728 120.400 0.010 0.000 2.309 51 D HA -0.140 4.584 4.640 0.141 0.000 0.212 51 D C 1.725 178.021 176.300 -0.006 0.000 0.968 51 D CA 1.235 55.236 54.000 0.002 0.000 0.882 51 D CB 0.081 40.892 40.800 0.018 0.000 0.918 51 D HN 0.348 nan 8.370 nan 0.000 0.503 52 A N 0.906 123.726 122.820 -0.001 0.000 2.147 52 A HA 0.210 4.615 4.320 0.141 0.000 0.211 52 A C 2.236 179.723 177.584 -0.161 0.000 1.160 52 A CA 0.277 52.306 52.037 -0.013 0.000 0.781 52 A CB -0.377 18.679 19.000 0.093 0.000 0.842 52 A HN 0.463 nan 8.150 nan 0.000 0.475 53 I N -5.307 115.143 120.570 -0.199 0.000 4.240 53 I HA 0.181 4.436 4.170 0.141 0.000 0.331 53 I C 1.451 177.429 176.117 -0.232 0.000 1.381 53 I CA -0.063 61.038 61.300 -0.331 0.000 1.136 53 I CB 0.086 37.856 38.000 -0.383 0.000 1.137 53 I HN -0.127 nan 8.210 nan 0.000 0.411 54 Q N 2.151 121.866 119.800 -0.141 0.000 1.985 54 Q HA -0.264 4.160 4.340 0.141 0.000 0.207 54 Q C 2.034 177.966 176.000 -0.113 0.000 0.996 54 Q CA 2.599 58.340 55.803 -0.102 0.000 0.851 54 Q CB -0.386 28.319 28.738 -0.055 0.000 0.921 54 Q HN 0.681 nan 8.270 nan 0.000 0.418 55 E N -0.016 120.130 120.200 -0.090 0.000 2.158 55 E HA -0.088 4.346 4.350 0.141 0.000 0.191 55 E C 1.805 178.358 176.600 -0.079 0.000 0.982 55 E CA 0.327 56.689 56.400 -0.064 0.000 0.823 55 E CB -0.289 29.399 29.700 -0.021 0.000 0.766 55 E HN 0.191 nan 8.360 nan 0.000 0.468 56 L N -0.028 121.117 121.223 -0.129 0.000 2.083 56 L HA 0.013 4.438 4.340 0.141 0.000 0.209 56 L C 1.589 178.351 176.870 -0.180 0.000 1.083 56 L CA 1.657 56.404 54.840 -0.155 0.000 0.752 56 L CB -0.030 41.885 42.059 -0.240 0.000 0.899 56 L HN 0.266 nan 8.230 nan 0.000 0.433 57 L N -1.585 119.496 121.223 -0.238 0.000 2.766 57 L HA 0.183 4.608 4.340 0.141 0.000 0.242 57 L C 2.201 178.926 176.870 -0.242 0.000 1.136 57 L CA -0.097 54.592 54.840 -0.253 0.000 0.933 57 L CB -0.226 41.630 42.059 -0.337 0.000 1.241 57 L HN 0.180 nan 8.230 nan 0.000 0.522 58 R N 0.795 121.150 120.500 -0.242 0.000 2.117 58 R HA -0.196 4.228 4.340 0.141 0.000 0.243 58 R C 0.951 177.029 176.300 -0.371 0.000 1.143 58 R CA 1.956 57.862 56.100 -0.325 0.000 0.968 58 R CB -0.064 29.936 30.300 -0.499 0.000 0.863 58 R HN 0.349 nan 8.270 nan 0.000 0.444 59 Y N 0.022 120.344 120.300 0.036 0.000 2.607 59 Y HA 0.319 4.953 4.550 0.141 0.000 0.266 59 Y C 0.067 175.976 175.900 0.014 0.000 1.178 59 Y CA -0.823 57.306 58.100 0.048 0.000 1.226 59 Y CB 0.512 38.984 38.460 0.021 0.000 1.144 59 Y HN -0.211 nan 8.280 nan 0.000 0.528 60 R N 0.668 121.204 120.500 0.060 0.000 2.536 60 R HA 0.189 4.614 4.340 0.141 0.000 0.279 60 R C -0.718 175.630 176.300 0.078 0.000 1.001 60 R CA -0.859 55.269 56.100 0.045 0.000 1.027 60 R CB 0.641 30.922 30.300 -0.033 0.000 1.096 60 R HN 0.133 nan 8.270 nan 0.000 0.502 61 D N 0.442 120.900 120.400 0.097 0.000 2.455 61 D HA 0.025 4.749 4.640 0.141 0.000 0.241 61 D C 0.012 176.437 176.300 0.208 0.000 1.138 61 D CA 0.750 54.795 54.000 0.076 0.000 0.877 61 D CB 0.600 41.277 40.800 -0.204 0.000 1.187 61 D HN 0.206 nan 8.370 nan 0.000 0.451 62 S N 0.268 116.065 115.700 0.161 0.000 2.593 62 S HA 0.646 5.200 4.470 0.141 0.000 0.269 62 S C 0.666 175.425 174.600 0.266 0.000 1.334 62 S CA 0.251 58.528 58.200 0.127 0.000 1.015 62 S CB 1.135 64.381 63.200 0.077 0.000 0.912 62 S HN 0.713 nan 8.310 nan 0.000 0.541 63 G N -0.185 108.750 108.800 0.225 0.000 2.293 63 G HA2 0.117 4.161 3.960 0.141 0.000 0.282 63 G HA3 0.117 4.161 3.960 0.141 0.000 0.282 63 G C -1.667 173.288 174.900 0.091 0.000 1.299 63 G CA -0.659 44.526 45.100 0.142 0.000 1.018 63 G HN 0.786 nan 8.290 nan 0.000 0.478 64 V N 0.954 120.772 119.914 -0.159 0.000 2.417 64 V HA 0.722 4.926 4.120 0.141 0.000 0.291 64 V C -0.622 175.337 176.094 -0.225 0.000 1.024 64 V CA -0.513 61.740 62.300 -0.079 0.000 0.861 64 V CB 0.937 32.704 31.823 -0.093 0.000 0.985 64 V HN 0.642 nan 8.190 nan 0.000 0.436 65 Y N 4.246 124.583 120.300 0.061 0.000 2.650 65 Y HA 0.830 5.439 4.550 0.098 0.000 0.331 65 Y C -0.127 175.847 175.900 0.123 0.000 1.082 65 Y CA -1.074 57.073 58.100 0.078 0.000 1.171 65 Y CB 1.885 40.396 38.460 0.085 0.000 1.326 65 Y HN 0.666 nan 8.280 nan 0.000 0.513 66 F N -1.338 118.674 119.950 0.103 0.000 2.643 66 F HA 0.996 5.566 4.527 0.070 0.000 0.314 66 F C -0.199 175.583 175.800 -0.029 0.000 1.096 66 F CA -0.842 57.159 58.000 0.002 0.000 0.953 66 F CB 1.699 40.653 39.000 -0.076 0.000 1.345 66 F HN 0.700 nan 8.300 nan 0.000 0.468 67 G N 0.267 109.109 108.800 0.069 0.000 2.452 67 G HA2 0.331 4.375 3.960 0.141 0.000 0.224 67 G HA3 0.331 4.375 3.960 0.141 0.000 0.224 67 G C -2.426 172.351 174.900 -0.205 0.000 1.208 67 G CA -0.877 44.161 45.100 -0.103 0.000 0.946 67 G HN 0.802 nan 8.290 nan 0.000 0.481 68 Y N -0.024 120.414 120.300 0.231 0.000 2.602 68 Y HA 0.788 5.451 4.550 0.188 0.000 0.342 68 Y C 0.489 176.535 175.900 0.244 0.000 1.029 68 Y CA -0.024 58.222 58.100 0.242 0.000 1.080 68 Y CB 2.573 41.241 38.460 0.346 0.000 1.284 68 Y HN 1.081 nan 8.280 nan 0.000 0.485 69 A N 2.002 124.967 122.820 0.241 0.000 2.604 69 A HA 0.736 5.140 4.320 0.141 0.000 0.295 69 A C -1.785 175.722 177.584 -0.128 0.000 1.067 69 A CA -0.713 51.392 52.037 0.113 0.000 0.683 69 A CB 1.869 20.909 19.000 0.067 0.000 1.281 69 A HN 0.757 nan 8.150 nan 0.000 0.407 70 M N 2.197 121.698 119.600 -0.165 0.000 2.464 70 M HA 0.796 5.361 4.480 0.141 0.000 0.308 70 M C -2.088 174.098 176.300 -0.191 0.000 1.127 70 M CA -0.737 54.402 55.300 -0.269 0.000 0.913 70 M CB 1.979 34.334 32.600 -0.408 0.000 1.689 70 M HN 1.015 nan 8.290 nan 0.000 0.445 71 V N 4.682 124.470 119.914 -0.209 0.000 2.969 71 V HA 0.353 4.557 4.120 0.141 0.000 0.304 71 V C -0.808 175.164 176.094 -0.203 0.000 1.192 71 V CA -0.003 62.118 62.300 -0.299 0.000 0.962 71 V CB 2.328 33.712 31.823 -0.732 0.000 1.045 71 V HN 1.051 nan 8.190 nan 0.000 0.428 72 Q N 4.014 123.729 119.800 -0.141 0.000 2.457 72 Q HA -0.231 4.193 4.340 0.141 0.000 0.283 72 Q C 0.512 176.469 176.000 -0.073 0.000 1.234 72 Q CA 1.056 56.817 55.803 -0.069 0.000 0.877 72 Q CB -1.096 27.622 28.738 -0.032 0.000 1.250 72 Q HN 0.806 nan 8.270 nan 0.000 0.481 73 K N -2.173 118.165 120.400 -0.104 0.000 3.341 73 K HA -0.237 4.167 4.320 0.141 0.000 0.305 73 K C -0.352 176.140 176.600 -0.180 0.000 1.270 73 K CA 1.305 57.518 56.287 -0.123 0.000 0.897 73 K CB -0.766 31.682 32.500 -0.085 0.000 1.264 73 K HN 0.380 nan 8.250 nan 0.000 0.468 74 R N 0.424 120.792 120.500 -0.221 0.000 2.670 74 R HA 0.491 4.916 4.340 0.141 0.000 0.289 74 R C -0.398 175.494 176.300 -0.681 0.000 0.965 74 R CA -0.849 54.998 56.100 -0.422 0.000 0.899 74 R CB 2.181 32.264 30.300 -0.363 0.000 1.173 74 R HN -0.138 nan 8.270 nan 0.000 0.456 75 V N 3.853 123.243 119.914 -0.873 0.000 2.472 75 V HA 0.551 4.755 4.120 0.141 0.000 0.290 75 V C -0.711 174.819 176.094 -0.941 0.000 1.037 75 V CA -0.439 61.355 62.300 -0.845 0.000 0.908 75 V CB 0.958 32.301 31.823 -0.800 0.000 0.985 75 V HN 0.531 nan 8.190 nan 0.000 0.454 76 F N 4.506 124.370 119.950 -0.143 0.000 2.588 76 F HA 0.629 5.227 4.527 0.119 0.000 0.310 76 F C -2.407 173.482 175.800 0.148 0.000 1.082 76 F CA -2.513 55.483 58.000 -0.007 0.000 0.929 76 F CB 2.156 41.108 39.000 -0.081 0.000 1.254 76 F HN 0.279 nan 8.300 nan 0.000 0.455 77 P HA 0.439 nan 4.420 nan 0.000 0.274 77 P C -1.004 176.357 177.300 0.102 0.000 1.246 77 P CA -0.205 62.980 63.100 0.142 0.000 0.795 77 P CB 1.504 33.262 31.700 0.097 0.000 1.006 78 M N -0.098 119.528 119.600 0.043 0.000 2.833 78 M HA 0.602 5.167 4.480 0.141 0.000 0.270 78 M C -1.629 174.744 176.300 0.123 0.000 1.209 78 M CA -1.162 54.182 55.300 0.074 0.000 0.826 78 M CB 1.161 33.804 32.600 0.072 0.000 1.657 78 M HN 0.107 nan 8.290 nan 0.000 0.492 79 V N -0.773 119.234 119.914 0.156 0.000 2.914 79 V HA 0.923 5.127 4.120 0.141 0.000 0.314 79 V C -0.939 175.265 176.094 0.182 0.000 1.084 79 V CA -0.656 61.752 62.300 0.179 0.000 0.963 79 V CB 1.995 33.910 31.823 0.154 0.000 1.025 79 V HN 1.235 nan 8.190 nan 0.000 0.432 80 M N 2.380 122.101 119.600 0.203 0.000 2.324 80 M HA 0.643 5.207 4.480 0.141 0.000 0.288 80 M C -1.177 175.257 176.300 0.223 0.000 1.097 80 M CA -0.079 55.344 55.300 0.204 0.000 0.928 80 M CB 2.330 35.055 32.600 0.209 0.000 1.648 80 M HN 0.827 nan 8.290 nan 0.000 0.460 81 S N 2.980 118.781 115.700 0.168 0.000 2.462 81 S HA 0.689 5.244 4.470 0.141 0.000 0.294 81 S C -0.931 173.740 174.600 0.119 0.000 1.144 81 S CA -0.671 57.616 58.200 0.144 0.000 1.088 81 S CB 1.579 64.835 63.200 0.094 0.000 1.009 81 S HN 0.538 nan 8.310 nan 0.000 0.484 82 V N 2.960 122.952 119.914 0.130 0.000 2.409 82 V HA 0.852 5.057 4.120 0.141 0.000 0.291 82 V C 0.625 176.662 176.094 -0.094 0.000 1.020 82 V CA -0.217 62.087 62.300 0.007 0.000 0.848 82 V CB 1.312 33.162 31.823 0.045 0.000 0.990 82 V HN 1.007 nan 8.190 nan 0.000 0.430 83 G N 3.021 111.686 108.800 -0.224 0.000 2.911 83 G HA2 0.659 4.703 3.960 0.141 0.000 0.299 83 G HA3 0.659 4.703 3.960 0.141 0.000 0.299 83 G C -2.248 172.355 174.900 -0.494 0.000 1.283 83 G CA -0.692 44.229 45.100 -0.297 0.000 0.805 83 G HN 0.512 nan 8.290 nan 0.000 0.548 84 W N 0.273 121.563 121.300 -0.017 0.000 2.689 84 W HA 0.491 5.247 4.660 0.159 0.000 0.340 84 W C 0.208 176.690 176.519 -0.061 0.000 1.060 84 W CA -0.833 56.493 57.345 -0.032 0.000 1.218 84 W CB 1.575 31.016 29.460 -0.032 0.000 1.410 84 W HN 0.368 nan 8.180 nan 0.000 0.528 85 N N 4.275 123.110 118.700 0.225 0.000 2.452 85 N HA 0.033 4.857 4.740 0.141 0.000 0.266 85 N C -1.188 174.325 175.510 0.004 0.000 1.209 85 N CA -0.666 52.444 53.050 0.101 0.000 0.929 85 N CB 1.310 39.933 38.487 0.226 0.000 1.063 85 N HN 0.205 nan 8.380 nan 0.000 0.472 86 P HA -0.032 nan 4.420 nan 0.000 0.241 86 P C 0.160 177.238 177.300 -0.371 0.000 1.191 86 P CA 0.759 63.643 63.100 -0.360 0.000 0.771 86 P CB 0.046 31.431 31.700 -0.525 0.000 0.929 87 Y N -1.294 118.973 120.300 -0.056 0.000 2.490 87 Y HA 0.187 4.821 4.550 0.139 0.000 0.281 87 Y C 0.546 176.084 175.900 -0.604 0.000 1.174 87 Y CA -0.024 57.910 58.100 -0.276 0.000 1.295 87 Y CB -0.453 37.854 38.460 -0.256 0.000 1.062 87 Y HN -0.103 nan 8.280 nan 0.000 0.522 88 Y N -1.361 118.991 120.300 0.086 0.000 2.504 88 Y HA 0.343 4.977 4.550 0.139 0.000 0.344 88 Y C 1.007 176.909 175.900 0.005 0.000 1.023 88 Y CA -1.785 56.347 58.100 0.054 0.000 1.020 88 Y CB 1.661 40.162 38.460 0.069 0.000 1.282 88 Y HN -0.405 nan 8.280 nan 0.000 0.454 89 K N 1.190 121.659 120.400 0.114 0.000 2.103 89 K HA 0.001 4.405 4.320 0.141 0.000 0.204 89 K C -0.250 176.361 176.600 0.018 0.000 1.052 89 K CA 0.923 57.228 56.287 0.030 0.000 0.945 89 K CB -0.156 32.350 32.500 0.011 0.000 0.722 89 K HN 0.616 nan 8.250 nan 0.000 0.443 90 N N 1.958 120.701 118.700 0.071 0.000 2.427 90 N HA -0.016 4.808 4.740 0.141 0.000 0.269 90 N C -1.102 174.417 175.510 0.016 0.000 1.235 90 N CA 0.348 53.412 53.050 0.024 0.000 0.934 90 N CB 0.394 38.903 38.487 0.037 0.000 1.121 90 N HN 0.048 nan 8.380 nan 0.000 0.480 91 K N 2.191 122.539 120.400 -0.086 0.000 2.405 91 K HA -0.080 4.325 4.320 0.141 0.000 0.273 91 K C -0.600 176.085 176.600 0.142 0.000 1.116 91 K CA 0.295 56.497 56.287 -0.141 0.000 1.155 91 K CB 0.038 32.232 32.500 -0.510 0.000 0.858 91 K HN 0.331 nan 8.250 nan 0.000 0.477 92 L N 3.592 125.004 121.223 0.315 0.000 2.349 92 L HA 0.340 4.765 4.340 0.141 0.000 0.278 92 L C -0.518 176.549 176.870 0.328 0.000 0.996 92 L CA -0.728 54.267 54.840 0.258 0.000 0.825 92 L CB 1.220 43.355 42.059 0.127 0.000 1.243 92 L HN 0.331 nan 8.230 nan 0.000 0.412 93 R N 2.421 123.001 120.500 0.134 0.000 2.594 93 R HA 0.625 5.049 4.340 0.141 0.000 0.272 93 R C -0.624 175.609 176.300 -0.112 0.000 1.074 93 R CA 0.312 56.302 56.100 -0.185 0.000 1.105 93 R CB 0.683 30.801 30.300 -0.303 0.000 1.008 93 R HN 0.818 nan 8.270 nan 0.000 0.472 94 S N 1.114 116.718 115.700 -0.161 0.000 2.549 94 S HA 0.889 5.443 4.470 0.141 0.000 0.280 94 S C -1.316 173.236 174.600 -0.082 0.000 1.109 94 S CA -0.605 57.557 58.200 -0.063 0.000 0.905 94 S CB 2.142 65.339 63.200 -0.006 0.000 1.081 94 S HN 0.679 nan 8.310 nan 0.000 0.477 95 A N 2.021 124.834 122.820 -0.010 0.000 2.427 95 A HA 0.773 5.177 4.320 0.141 0.000 0.298 95 A C -0.915 176.729 177.584 0.099 0.000 1.036 95 A CA -0.827 51.229 52.037 0.030 0.000 0.701 95 A CB 1.254 20.267 19.000 0.021 0.000 1.250 95 A HN 0.989 nan 8.150 nan 0.000 0.412 96 E N 1.416 121.685 120.200 0.114 0.000 2.256 96 E HA 0.666 5.100 4.350 0.141 0.000 0.268 96 E C -1.423 175.264 176.600 0.146 0.000 0.877 96 E CA -0.902 55.577 56.400 0.131 0.000 0.757 96 E CB 2.161 31.934 29.700 0.122 0.000 1.183 96 E HN 0.247 nan 8.360 nan 0.000 0.418 97 V N 2.236 122.241 119.914 0.152 0.000 2.555 97 V HA 0.279 4.483 4.120 0.141 0.000 0.302 97 V C -0.912 175.277 176.094 0.159 0.000 1.038 97 V CA -0.862 61.530 62.300 0.154 0.000 0.887 97 V CB 1.403 33.307 31.823 0.135 0.000 0.991 97 V HN 0.777 nan 8.190 nan 0.000 0.434 98 H N 4.586 123.699 119.070 0.071 0.000 2.551 98 H HA 0.579 5.207 4.556 0.119 0.000 0.321 98 H C -0.853 174.493 175.328 0.030 0.000 1.028 98 H CA -0.577 55.497 56.048 0.044 0.000 1.215 98 H CB 1.038 30.820 29.762 0.033 0.000 1.414 98 H HN 0.585 nan 8.280 nan 0.000 0.480 99 L N 6.114 126.980 121.223 -0.595 0.000 2.313 99 L HA 0.187 4.611 4.340 0.141 0.000 0.282 99 L C -0.168 176.262 176.870 -0.732 0.000 1.092 99 L CA -0.686 53.845 54.840 -0.515 0.000 0.831 99 L CB 0.342 42.037 42.059 -0.608 0.000 1.159 99 L HN 0.585 nan 8.230 nan 0.000 0.442 100 I N 3.422 123.818 120.570 -0.290 0.000 2.496 100 I HA -0.009 4.245 4.170 0.141 0.000 0.285 100 I C 0.902 177.016 176.117 -0.004 0.000 1.080 100 I CA 0.119 61.378 61.300 -0.069 0.000 1.404 100 I CB 0.112 38.158 38.000 0.077 0.000 1.403 100 I HN 0.621 nan 8.210 nan 0.000 0.539 101 E N 2.924 123.144 120.200 0.034 0.000 2.297 101 E HA -0.283 4.152 4.350 0.141 0.000 0.228 101 E C 0.149 176.766 176.600 0.029 0.000 1.213 101 E CA 0.240 56.671 56.400 0.051 0.000 0.712 101 E CB -1.009 28.742 29.700 0.085 0.000 1.202 101 E HN 0.559 nan 8.360 nan 0.000 0.376 102 R N 1.298 121.717 120.500 -0.135 0.000 2.474 102 R HA 0.338 4.762 4.340 0.141 0.000 0.295 102 R C -0.605 175.628 176.300 -0.112 0.000 0.980 102 R CA -0.342 55.599 56.100 -0.265 0.000 0.934 102 R CB 1.029 30.790 30.300 -0.899 0.000 1.101 102 R HN 0.097 nan 8.270 nan 0.000 0.469 103 Q N 1.918 121.706 119.800 -0.020 0.000 2.321 103 Q HA 0.573 4.997 4.340 0.141 0.000 0.270 103 Q C -0.852 175.162 176.000 0.023 0.000 1.032 103 Q CA -0.780 55.027 55.803 0.007 0.000 0.784 103 Q CB 2.471 31.229 28.738 0.034 0.000 1.264 103 Q HN 0.983 nan 8.270 nan 0.000 0.448 104 G N 1.414 110.224 108.800 0.016 0.000 2.320 104 G HA2 0.073 4.117 3.960 0.141 0.000 0.297 104 G HA3 0.073 4.117 3.960 0.141 0.000 0.297 104 G C -1.424 173.499 174.900 0.037 0.000 1.344 104 G CA -0.934 44.189 45.100 0.038 0.000 0.851 104 G HN 0.611 nan 8.290 nan 0.000 0.567 105 E N 0.146 120.378 120.200 0.053 0.000 2.391 105 E HA 0.435 4.869 4.350 0.141 0.000 0.255 105 E C -0.753 175.876 176.600 0.048 0.000 1.187 105 E CA -0.594 55.831 56.400 0.042 0.000 0.941 105 E CB 0.720 30.450 29.700 0.050 0.000 1.010 105 E HN 0.293 nan 8.360 nan 0.000 0.458 106 D N 0.004 120.381 120.400 -0.039 0.000 2.363 106 D HA 0.087 4.811 4.640 0.141 0.000 0.240 106 D C -0.210 176.026 176.300 -0.106 0.000 1.236 106 D CA 0.135 53.990 54.000 -0.240 0.000 0.927 106 D CB 0.265 40.917 40.800 -0.248 0.000 1.150 106 D HN 0.510 nan 8.370 nan 0.000 0.458 107 F N -1.709 118.116 119.950 -0.208 0.000 2.556 107 F HA 0.336 4.940 4.527 0.128 0.000 0.384 107 F C -0.821 174.902 175.800 -0.128 0.000 1.493 107 F CA -1.216 56.710 58.000 -0.124 0.000 1.119 107 F CB -0.847 38.089 39.000 -0.108 0.000 1.280 107 F HN 0.061 nan 8.300 nan 0.000 0.525 108 Y N 2.082 122.338 120.300 -0.074 0.000 2.497 108 Y HA 0.243 4.882 4.550 0.149 0.000 0.334 108 Y C 1.056 176.999 175.900 0.071 0.000 1.199 108 Y CA 0.614 58.687 58.100 -0.046 0.000 1.425 108 Y CB 0.575 38.987 38.460 -0.080 0.000 1.291 108 Y HN 0.392 nan 8.280 nan 0.000 0.562 109 E N -1.001 119.363 120.200 0.273 0.000 3.801 109 E HA -0.223 4.211 4.350 0.141 0.000 0.319 109 E C -0.699 175.996 176.600 0.159 0.000 0.784 109 E CA 0.751 57.267 56.400 0.194 0.000 1.183 109 E CB -1.462 28.337 29.700 0.164 0.000 1.601 109 E HN 0.685 nan 8.360 nan 0.000 0.441 110 E N 0.409 120.718 120.200 0.181 0.000 2.248 110 E HA 0.357 4.791 4.350 0.141 0.000 0.272 110 E C 0.745 177.416 176.600 0.119 0.000 1.008 110 E CA -0.848 55.638 56.400 0.143 0.000 0.856 110 E CB 1.226 31.026 29.700 0.167 0.000 1.120 110 E HN -0.020 nan 8.360 nan 0.000 0.397 111 I N 2.745 123.355 120.570 0.066 0.000 2.396 111 I HA 0.144 4.398 4.170 0.141 0.000 0.289 111 I C 0.420 176.538 176.117 0.003 0.000 1.056 111 I CA 0.012 61.341 61.300 0.049 0.000 1.365 111 I CB 0.348 38.364 38.000 0.026 0.000 1.407 111 I HN 0.403 nan 8.210 nan 0.000 0.509 112 M N 7.620 127.231 119.600 0.019 0.000 2.336 112 M HA 0.402 4.966 4.480 0.141 0.000 0.342 112 M C -0.659 175.615 176.300 -0.044 0.000 1.128 112 M CA -0.499 54.777 55.300 -0.040 0.000 1.016 112 M CB 1.319 33.906 32.600 -0.022 0.000 1.665 112 M HN 0.468 nan 8.290 nan 0.000 0.445 113 R N 3.248 123.709 120.500 -0.064 0.000 2.346 113 R HA 0.691 5.116 4.340 0.141 0.000 0.311 113 R C -1.423 174.927 176.300 0.083 0.000 0.983 113 R CA -0.701 55.375 56.100 -0.040 0.000 0.880 113 R CB 1.984 32.113 30.300 -0.285 0.000 1.100 113 R HN 0.541 nan 8.270 nan 0.000 0.453 114 V N 4.737 124.604 119.914 -0.078 0.000 2.680 114 V HA 0.476 4.681 4.120 0.141 0.000 0.309 114 V C -0.346 175.726 176.094 -0.038 0.000 1.052 114 V CA -0.806 61.391 62.300 -0.172 0.000 0.908 114 V CB 2.325 33.693 31.823 -0.759 0.000 1.001 114 V HN 0.583 nan 8.190 nan 0.000 0.431 115 I N 4.486 125.130 120.570 0.122 0.000 2.439 115 I HA 0.357 4.611 4.170 0.141 0.000 0.283 115 I C -0.284 175.847 176.117 0.023 0.000 1.023 115 I CA -0.475 60.855 61.300 0.051 0.000 1.100 115 I CB 1.751 39.816 38.000 0.109 0.000 1.238 115 I HN 0.253 nan 8.210 nan 0.000 0.445 116 V N 7.247 127.151 119.914 -0.017 0.000 2.498 116 V HA 0.295 4.500 4.120 0.141 0.000 0.279 116 V C 1.082 177.068 176.094 -0.181 0.000 1.048 116 V CA -0.160 62.108 62.300 -0.054 0.000 0.967 116 V CB 1.965 33.823 31.823 0.059 0.000 0.988 116 V HN 0.586 nan 8.190 nan 0.000 0.473 117 L N 3.616 124.540 121.223 -0.497 0.000 2.781 117 L HA 0.588 5.012 4.340 0.141 0.000 0.245 117 L C 0.876 177.039 176.870 -1.178 0.000 1.118 117 L CA 0.455 54.909 54.840 -0.643 0.000 0.918 117 L CB 0.710 42.565 42.059 -0.341 0.000 1.246 117 L HN 0.850 nan 8.230 nan 0.000 0.526 118 G N -1.389 106.356 108.800 -1.758 0.000 2.368 118 G HA2 0.251 4.295 3.960 0.141 0.000 0.293 118 G HA3 0.251 4.295 3.960 0.141 0.000 0.293 118 G C -2.549 171.891 174.900 -0.767 0.000 1.467 118 G CA -0.457 43.711 45.100 -1.554 0.000 0.804 118 G HN -0.253 nan 8.290 nan 0.000 0.535 119 Y N 0.845 120.943 120.300 -0.337 0.000 2.330 119 Y HA 0.684 5.316 4.550 0.137 0.000 0.336 119 Y C 1.011 176.902 175.900 -0.015 0.000 1.036 119 Y CA -0.900 57.056 58.100 -0.241 0.000 1.125 119 Y CB 1.236 39.589 38.460 -0.178 0.000 1.194 119 Y HN 0.405 nan 8.280 nan 0.000 0.469 120 I N 4.225 124.509 120.570 -0.476 0.000 2.726 120 I HA 0.127 4.381 4.170 0.141 0.000 0.243 120 I C 0.145 175.922 176.117 -0.567 0.000 1.082 120 I CA 0.346 61.441 61.300 -0.342 0.000 1.447 120 I CB 0.182 38.058 38.000 -0.207 0.000 1.250 120 I HN 0.574 nan 8.210 nan 0.000 0.453 121 R N 0.586 120.556 120.500 -0.884 0.000 2.728 121 R HA 0.443 4.867 4.340 0.141 0.000 0.274 121 R C -3.110 172.878 176.300 -0.521 0.000 1.030 121 R CA -1.464 54.275 56.100 -0.602 0.000 0.876 121 R CB 1.034 31.179 30.300 -0.258 0.000 1.259 121 R HN -0.250 nan 8.270 nan 0.000 0.468 122 P HA 0.133 nan 4.420 nan 0.000 0.279 122 P C -0.950 176.365 177.300 0.026 0.000 1.276 122 P CA -0.387 62.767 63.100 0.090 0.000 0.801 122 P CB 0.706 32.499 31.700 0.156 0.000 1.127 123 E N 0.070 120.312 120.200 0.069 0.000 2.360 123 E HA 0.211 4.645 4.350 0.141 0.000 0.269 123 E C -0.310 176.323 176.600 0.055 0.000 1.022 123 E CA -0.246 56.188 56.400 0.057 0.000 0.887 123 E CB 0.231 29.978 29.700 0.078 0.000 0.990 123 E HN 0.315 nan 8.360 nan 0.000 0.426 124 L N 3.414 124.666 121.223 0.047 0.000 2.343 124 L HA 0.206 4.630 4.340 0.141 0.000 0.275 124 L C 0.586 177.497 176.870 0.069 0.000 1.056 124 L CA -0.995 53.872 54.840 0.044 0.000 0.804 124 L CB 0.660 42.733 42.059 0.023 0.000 1.203 124 L HN 0.502 nan 8.230 nan 0.000 0.440 125 N N 1.469 120.205 118.700 0.060 0.000 2.447 125 N HA -0.108 4.716 4.740 0.141 0.000 0.263 125 N C -0.494 175.077 175.510 0.102 0.000 1.226 125 N CA -0.353 52.744 53.050 0.078 0.000 0.906 125 N CB 0.344 38.861 38.487 0.051 0.000 1.060 125 N HN 0.460 nan 8.380 nan 0.000 0.468 126 Y N 1.935 122.238 120.300 0.005 0.000 2.865 126 Y HA 0.013 4.645 4.550 0.138 0.000 0.338 126 Y C 0.630 176.532 175.900 0.003 0.000 1.269 126 Y CA -0.140 57.963 58.100 0.004 0.000 1.585 126 Y CB 0.144 38.608 38.460 0.006 0.000 1.224 126 Y HN 0.702 nan 8.280 nan 0.000 0.554 127 A N 4.933 127.488 122.820 -0.443 0.000 2.631 127 A HA 0.623 5.027 4.320 0.141 0.000 0.294 127 A C 0.706 177.989 177.584 -0.502 0.000 1.156 127 A CA 0.291 52.112 52.037 -0.361 0.000 0.963 127 A CB -0.733 18.160 19.000 -0.180 0.000 1.202 127 A HN 1.618 nan 8.150 nan 0.000 0.523 128 G N -1.331 106.854 108.800 -1.025 0.000 2.555 128 G HA2 0.102 4.146 3.960 0.141 0.000 0.686 128 G HA3 0.102 4.146 3.960 0.141 0.000 0.686 128 G C 0.190 174.812 174.900 -0.464 0.000 1.275 128 G CA -0.214 44.496 45.100 -0.649 0.000 0.871 128 G HN 0.956 nan 8.290 nan 0.000 0.603 129 L N 0.045 121.195 121.223 -0.122 0.000 2.005 129 L HA 0.130 4.554 4.340 0.141 0.000 0.207 129 L C 2.446 179.297 176.870 -0.033 0.000 1.072 129 L CA 2.996 57.847 54.840 0.019 0.000 0.744 129 L CB -0.721 41.373 42.059 0.058 0.000 0.895 129 L HN 0.659 nan 8.230 nan 0.000 0.433 130 D N -0.237 120.133 120.400 -0.050 0.000 2.133 130 D HA -0.218 4.507 4.640 0.141 0.000 0.195 130 D C 2.166 178.430 176.300 -0.061 0.000 0.997 130 D CA 1.109 55.082 54.000 -0.044 0.000 0.840 130 D CB -0.103 40.674 40.800 -0.038 0.000 0.947 130 D HN 0.204 nan 8.370 nan 0.000 0.452 131 K N 0.409 120.755 120.400 -0.090 0.000 2.057 131 K HA -0.081 4.323 4.320 0.141 0.000 0.206 131 K C 2.126 178.678 176.600 -0.079 0.000 1.050 131 K CA 0.210 56.443 56.287 -0.089 0.000 0.935 131 K CB -0.608 31.819 32.500 -0.122 0.000 0.715 131 K HN 0.141 nan 8.250 nan 0.000 0.439 132 L N 1.691 122.872 121.223 -0.071 0.000 2.012 132 L HA -0.147 4.278 4.340 0.141 0.000 0.210 132 L C 2.112 178.930 176.870 -0.086 0.000 1.073 132 L CA 1.563 56.394 54.840 -0.014 0.000 0.748 132 L CB -0.495 41.635 42.059 0.118 0.000 0.891 132 L HN 0.127 nan 8.230 nan 0.000 0.431 133 I N -0.563 119.934 120.570 -0.122 0.000 2.286 133 I HA -0.290 3.965 4.170 0.141 0.000 0.248 133 I C 2.552 178.442 176.117 -0.378 0.000 1.115 133 I CA 1.670 62.804 61.300 -0.277 0.000 1.392 133 I CB -0.459 37.431 38.000 -0.183 0.000 1.065 133 I HN 0.473 nan 8.210 nan 0.000 0.418 134 E N 1.218 121.328 120.200 -0.150 0.000 2.051 134 E HA -0.258 4.176 4.350 0.141 0.000 0.192 134 E C 1.632 178.196 176.600 -0.059 0.000 0.991 134 E CA 1.618 57.987 56.400 -0.051 0.000 0.799 134 E CB 0.065 29.754 29.700 -0.018 0.000 0.748 134 E HN 0.400 nan 8.360 nan 0.000 0.449 135 D N 0.632 120.986 120.400 -0.076 0.000 2.144 135 D HA -0.160 4.565 4.640 0.141 0.000 0.199 135 D C 1.943 178.200 176.300 -0.071 0.000 0.984 135 D CA 0.721 54.686 54.000 -0.058 0.000 0.834 135 D CB -0.097 40.675 40.800 -0.046 0.000 0.955 135 D HN 0.271 nan 8.370 nan 0.000 0.465 136 I N 0.897 121.388 120.570 -0.133 0.000 2.252 136 I HA -0.192 4.062 4.170 0.141 0.000 0.245 136 I C 2.185 178.254 176.117 -0.079 0.000 1.102 136 I CA 1.191 62.406 61.300 -0.142 0.000 1.385 136 I CB -1.208 36.649 38.000 -0.238 0.000 1.064 136 I HN 0.118 nan 8.210 nan 0.000 0.414 137 H N 0.586 119.622 119.070 -0.058 0.000 2.353 137 H HA -0.064 4.573 4.556 0.136 0.000 0.300 137 H C 2.304 177.602 175.328 -0.049 0.000 1.090 137 H CA 1.839 57.856 56.048 -0.053 0.000 1.327 137 H CB -0.764 28.971 29.762 -0.044 0.000 1.383 137 H HN 0.237 nan 8.280 nan 0.000 0.508 138 T N 1.201 115.799 114.554 0.074 0.000 2.708 138 T HA -0.120 4.315 4.350 0.141 0.000 0.266 138 T C 1.504 176.189 174.700 -0.025 0.000 1.037 138 T CA 1.465 63.571 62.100 0.009 0.000 1.146 138 T CB -0.234 68.627 68.868 -0.013 0.000 0.865 138 T HN 0.339 nan 8.240 nan 0.000 0.435 139 D N 0.913 121.295 120.400 -0.030 0.000 2.158 139 D HA -0.071 4.653 4.640 0.141 0.000 0.197 139 D C 1.948 178.224 176.300 -0.040 0.000 0.995 139 D CA 0.807 54.779 54.000 -0.048 0.000 0.846 139 D CB -0.324 40.456 40.800 -0.033 0.000 0.941 139 D HN 0.265 nan 8.370 nan 0.000 0.456 140 I N 0.518 121.090 120.570 0.003 0.000 2.202 140 I HA -0.145 4.109 4.170 0.141 0.000 0.242 140 I C 2.454 178.556 176.117 -0.025 0.000 1.091 140 I CA 0.834 62.149 61.300 0.024 0.000 1.368 140 I CB -0.487 37.562 38.000 0.083 0.000 1.058 140 I HN -0.096 nan 8.210 nan 0.000 0.410 141 R N 0.243 120.726 120.500 -0.028 0.000 2.081 141 R HA -0.135 4.290 4.340 0.141 0.000 0.235 141 R C 2.199 178.433 176.300 -0.109 0.000 1.131 141 R CA 1.504 57.571 56.100 -0.055 0.000 0.960 141 R CB -0.184 30.091 30.300 -0.042 0.000 0.856 141 R HN 0.201 nan 8.270 nan 0.000 0.436 142 V N 0.826 120.658 119.914 -0.135 0.000 2.427 142 V HA -0.173 4.032 4.120 0.141 0.000 0.248 142 V C 2.422 178.297 176.094 -0.364 0.000 1.051 142 V CA 1.743 63.914 62.300 -0.216 0.000 1.048 142 V CB -0.573 31.131 31.823 -0.200 0.000 0.666 142 V HN 0.534 nan 8.190 nan 0.000 0.456 143 A N 0.120 122.737 122.820 -0.338 0.000 1.858 143 A HA -0.156 4.248 4.320 0.141 0.000 0.216 143 A C 2.212 179.567 177.584 -0.382 0.000 1.190 143 A CA 1.817 53.567 52.037 -0.478 0.000 0.617 143 A CB -0.575 18.315 19.000 -0.184 0.000 0.827 143 A HN 0.483 nan 8.150 nan 0.000 0.443 144 L N -0.470 120.635 121.223 -0.197 0.000 2.042 144 L HA -0.251 4.173 4.340 0.141 0.000 0.210 144 L C 2.404 179.184 176.870 -0.150 0.000 1.076 144 L CA 1.837 56.604 54.840 -0.121 0.000 0.749 144 L CB -0.794 41.234 42.059 -0.053 0.000 0.893 144 L HN 0.515 nan 8.230 nan 0.000 0.432 145 N N -0.683 117.907 118.700 -0.183 0.000 2.084 145 N HA -0.166 4.658 4.740 0.141 0.000 0.190 145 N C 1.913 177.277 175.510 -0.244 0.000 1.030 145 N CA 1.418 54.365 53.050 -0.172 0.000 0.849 145 N CB -0.037 38.352 38.487 -0.164 0.000 1.012 145 N HN 0.182 nan 8.380 nan 0.000 0.423 146 S N 0.647 116.098 115.700 -0.415 0.000 2.399 146 S HA -0.016 4.539 4.470 0.141 0.000 0.231 146 S C 1.613 175.887 174.600 -0.544 0.000 1.022 146 S CA 0.985 58.830 58.200 -0.593 0.000 0.983 146 S CB -0.028 62.529 63.200 -1.072 0.000 0.803 146 S HN 0.334 nan 8.310 nan 0.000 0.480 147 M N 0.577 119.989 119.600 -0.314 0.000 2.494 147 M HA 0.123 4.687 4.480 0.141 0.000 0.232 147 M C 0.898 177.256 176.300 0.096 0.000 1.137 147 M CA 0.284 55.574 55.300 -0.016 0.000 1.012 147 M CB -0.075 32.550 32.600 0.041 0.000 1.567 147 M HN 0.056 nan 8.290 nan 0.000 0.486 148 D N 1.083 121.480 120.400 -0.005 0.000 2.317 148 D HA 0.002 4.727 4.640 0.141 0.000 0.211 148 D C 0.340 176.686 176.300 0.077 0.000 0.966 148 D CA 0.583 54.607 54.000 0.040 0.000 0.876 148 D CB 0.422 41.217 40.800 -0.008 0.000 0.927 148 D HN 0.196 nan 8.370 nan 0.000 0.519 149 R N 0.378 120.925 120.500 0.080 0.000 2.389 149 R HA 0.154 4.579 4.340 0.141 0.000 0.295 149 R C -1.654 174.803 176.300 0.263 0.000 1.075 149 R CA -1.240 54.952 56.100 0.153 0.000 1.005 149 R CB 0.615 31.005 30.300 0.151 0.000 0.987 149 R HN 0.029 nan 8.270 nan 0.000 0.452 150 P HA -0.333 nan 4.420 nan 0.000 0.219 150 P C 1.343 178.769 177.300 0.211 0.000 1.161 150 P CA 1.544 64.748 63.100 0.173 0.000 0.909 150 P CB 0.137 31.905 31.700 0.114 0.000 0.793 151 S N -2.741 113.100 115.700 0.235 0.000 2.400 151 S HA -0.215 4.340 4.470 0.141 0.000 0.232 151 S C 1.752 176.496 174.600 0.240 0.000 1.025 151 S CA 1.266 59.577 58.200 0.184 0.000 0.993 151 S CB -0.836 62.450 63.200 0.144 0.000 0.808 151 S HN 0.070 nan 8.310 nan 0.000 0.478 152 Y N 1.649 122.133 120.300 0.306 0.000 2.230 152 Y HA 0.057 4.683 4.550 0.126 0.000 0.294 152 Y C 3.085 179.304 175.900 0.532 0.000 1.120 152 Y CA 1.093 59.446 58.100 0.422 0.000 1.129 152 Y CB -0.918 37.740 38.460 0.329 0.000 1.040 152 Y HN 0.420 nan 8.280 nan 0.000 0.519 153 S N -0.233 115.798 115.700 0.551 0.000 2.419 153 S HA -0.230 4.325 4.470 0.141 0.000 0.235 153 S C 2.072 176.787 174.600 0.192 0.000 1.019 153 S CA 1.324 59.770 58.200 0.410 0.000 0.982 153 S CB -1.122 62.234 63.200 0.259 0.000 0.789 153 S HN 0.504 nan 8.310 nan 0.000 0.490 154 S N 0.462 116.255 115.700 0.155 0.000 2.442 154 S HA -0.092 4.462 4.470 0.141 0.000 0.236 154 S C 1.469 176.019 174.600 -0.082 0.000 1.007 154 S CA 0.682 58.873 58.200 -0.015 0.000 0.965 154 S CB -1.079 62.063 63.200 -0.095 0.000 0.773 154 S HN 0.626 nan 8.310 nan 0.000 0.504 155 Y N 1.777 122.123 120.300 0.076 0.000 2.616 155 Y HA 0.195 4.835 4.550 0.150 0.000 0.296 155 Y C 2.321 178.230 175.900 0.015 0.000 1.154 155 Y CA 0.656 58.806 58.100 0.083 0.000 1.325 155 Y CB -0.204 38.390 38.460 0.223 0.000 1.007 155 Y HN 0.258 nan 8.280 nan 0.000 0.542 156 K N 0.703 120.981 120.400 -0.203 0.000 2.439 156 K HA -0.084 4.320 4.320 0.141 0.000 0.197 156 K C 0.725 177.305 176.600 -0.034 0.000 1.041 156 K CA 0.923 56.957 56.287 -0.420 0.000 0.970 156 K CB 0.088 32.183 32.500 -0.674 0.000 0.773 156 K HN 0.237 nan 8.250 nan 0.000 0.479 157 K N 0.544 120.954 120.400 0.016 0.000 2.478 157 K HA 0.057 4.462 4.320 0.141 0.000 0.205 157 K C -0.774 175.850 176.600 0.040 0.000 1.033 157 K CA -0.245 56.059 56.287 0.028 0.000 1.091 157 K CB 0.620 33.096 32.500 -0.039 0.000 0.844 157 K HN 0.084 nan 8.250 nan 0.000 0.507 158 D N 1.702 122.143 120.400 0.067 0.000 2.472 158 D HA -0.016 4.708 4.640 0.141 0.000 0.237 158 D C -1.609 174.680 176.300 -0.018 0.000 1.141 158 D CA -1.415 52.558 54.000 -0.045 0.000 0.875 158 D CB 1.123 41.853 40.800 -0.116 0.000 1.192 158 D HN -0.152 nan 8.370 nan 0.000 0.450 159 P HA -0.156 nan 4.420 nan 0.000 0.216 159 P C 1.012 178.349 177.300 0.063 0.000 1.150 159 P CA 0.739 63.852 63.100 0.023 0.000 0.843 159 P CB -0.020 31.690 31.700 0.016 0.000 0.787 160 F N -1.136 118.709 119.950 -0.174 0.000 2.307 160 F HA -0.118 4.484 4.527 0.125 0.000 0.301 160 F C 1.604 177.337 175.800 -0.110 0.000 1.076 160 F CA 1.257 59.136 58.000 -0.201 0.000 1.383 160 F CB -0.772 38.017 39.000 -0.351 0.000 1.055 160 F HN -0.090 nan 8.300 nan 0.000 0.526 161 F N -1.001 118.950 119.950 0.001 0.000 2.776 161 F HA 0.105 4.704 4.527 0.119 0.000 0.300 161 F C 1.285 177.018 175.800 -0.112 0.000 1.116 161 F CA -0.615 57.318 58.000 -0.113 0.000 1.375 161 F CB 0.007 38.965 39.000 -0.070 0.000 1.109 161 F HN -0.279 nan 8.300 nan 0.000 0.585 162 K N 0.000 120.451 120.400 0.085 0.000 2.780 162 K HA 0.000 4.404 4.320 0.141 0.000 0.191 162 K CA 0.000 56.304 56.287 0.029 0.000 0.838 162 K CB 0.000 32.513 32.500 0.022 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543