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 2ib5_1_F DATA FIRST_RESID 5 DATA SEQUENCE ISDNVRIKLY XEGTVNNHHF XCEAEGEGKP YEGTQXENIK VTKGGPLPFS DATA SEQUENCE FDILTPNCXX XSVAITKYTS GIPDYFKQSF PEGFTWERTT IYEDGAYLTT DATA SEQUENCE QQETKLDGNC LVYNIKILGC NFPPNGPVXQ KKTQGWEPCC EXRYTRDGVL DATA SEQUENCE CGQTLXALKC ADGNHLTCHL RTTYRSKKAA KALQXPPFHF SDHRPEIVKV DATA SEQUENCE SENGTLFEQH ESSVARYCQT CPSKLGHN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.239 176.117 0.203 0.000 1.063 5 I CA 0.000 61.342 61.300 0.070 0.000 1.566 5 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 6 S N 3.712 119.482 115.700 0.116 0.000 2.606 6 S HA 0.212 4.682 4.470 -0.000 0.000 0.257 6 S C 0.433 175.191 174.600 0.262 0.000 1.327 6 S CA -0.056 58.233 58.200 0.149 0.000 0.984 6 S CB 0.833 64.069 63.200 0.061 0.000 0.941 6 S HN 0.644 nan 8.310 nan 0.000 0.576 7 D N 0.573 121.094 120.400 0.202 0.000 2.269 7 D HA 0.096 4.736 4.640 -0.000 0.000 0.208 7 D C -0.363 176.033 176.300 0.160 0.000 0.963 7 D CA 1.036 55.178 54.000 0.236 0.000 0.864 7 D CB -0.494 40.369 40.800 0.105 0.000 0.936 7 D HN 0.572 nan 8.370 nan 0.000 0.505 8 N N -0.570 118.188 118.700 0.097 0.000 2.352 8 N HA 0.431 5.171 4.740 -0.000 0.000 0.291 8 N C -1.026 174.501 175.510 0.029 0.000 1.040 8 N CA -0.673 52.412 53.050 0.058 0.000 0.864 8 N CB 2.962 41.474 38.487 0.040 0.000 1.440 8 N HN -0.177 nan 8.380 nan 0.000 0.483 9 V N -0.809 119.113 119.914 0.012 0.000 3.040 9 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 9 V C -0.358 175.716 176.094 -0.034 0.000 1.115 9 V CA -1.103 61.184 62.300 -0.021 0.000 0.998 9 V CB 2.133 33.932 31.823 -0.040 0.000 1.042 9 V HN 0.638 nan 8.190 nan 0.000 0.433 10 R N 1.369 121.835 120.500 -0.057 0.000 2.536 10 R HA 0.808 5.148 4.340 -0.000 0.000 0.279 10 R C -1.200 175.031 176.300 -0.115 0.000 1.001 10 R CA -0.763 55.295 56.100 -0.069 0.000 1.027 10 R CB 1.503 31.767 30.300 -0.061 0.000 1.096 10 R HN 0.866 nan 8.270 nan 0.000 0.502 11 I N 3.233 123.722 120.570 -0.135 0.000 2.436 11 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 11 I C -0.607 175.374 176.117 -0.226 0.000 1.010 11 I CA -1.009 60.149 61.300 -0.236 0.000 1.098 11 I CB 1.917 39.791 38.000 -0.208 0.000 1.266 11 I HN 0.365 nan 8.210 nan 0.000 0.434 12 K N 7.046 127.273 120.400 -0.288 0.000 2.376 12 K HA 0.641 4.961 4.320 -0.000 0.000 0.257 12 K C -1.294 175.133 176.600 -0.289 0.000 0.939 12 K CA -0.574 55.567 56.287 -0.243 0.000 0.809 12 K CB 2.942 35.374 32.500 -0.112 0.000 1.121 12 K HN 0.567 nan 8.250 nan 0.000 0.425 13 L N 3.029 124.046 121.223 -0.343 0.000 2.401 13 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 13 L C -1.524 175.095 176.870 -0.417 0.000 0.991 13 L CA -0.695 54.039 54.840 -0.177 0.000 0.818 13 L CB 1.286 43.369 42.059 0.040 0.000 1.321 13 L HN 0.535 nan 8.230 nan 0.000 0.413 17 G N 0.913 109.221 108.800 -0.820 0.000 2.608 17 G HA2 0.651 4.611 3.960 -0.000 0.000 0.291 17 G HA3 0.651 4.611 3.960 -0.000 0.000 0.291 17 G C -1.252 173.221 174.900 -0.711 0.000 1.425 17 G CA -0.118 44.544 45.100 -0.731 0.000 0.787 17 G HN 0.645 nan 8.290 nan 0.000 0.484 18 T N -2.336 112.136 114.554 -0.136 0.000 2.991 18 T HA 0.656 5.006 4.350 -0.000 0.000 0.303 18 T C -1.251 173.591 174.700 0.236 0.000 1.015 18 T CA -0.681 61.500 62.100 0.135 0.000 1.007 18 T CB 1.634 70.579 68.868 0.128 0.000 1.034 18 T HN 0.891 nan 8.240 nan 0.000 0.446 19 V N 3.558 123.681 119.914 0.349 0.000 2.483 19 V HA 0.480 4.600 4.120 -0.000 0.000 0.297 19 V C -0.010 176.168 176.094 0.141 0.000 1.027 19 V CA -0.974 61.404 62.300 0.129 0.000 0.855 19 V CB 1.124 32.763 31.823 -0.307 0.000 0.995 19 V HN 1.079 nan 8.190 nan 0.000 0.424 20 N N 4.158 122.947 118.700 0.149 0.000 2.727 20 N HA -0.240 4.499 4.740 -0.000 0.000 0.249 20 N C 0.797 176.418 175.510 0.184 0.000 1.048 20 N CA 1.259 54.406 53.050 0.162 0.000 0.714 20 N CB -1.282 37.286 38.487 0.134 0.000 0.959 20 N HN 1.013 nan 8.380 nan 0.000 0.544 21 N N -1.384 117.422 118.700 0.176 0.000 2.828 21 N HA -0.310 4.430 4.740 -0.000 0.000 0.248 21 N C -1.041 174.600 175.510 0.219 0.000 1.044 21 N CA 0.791 53.937 53.050 0.161 0.000 0.851 21 N CB -0.704 37.857 38.487 0.123 0.000 1.136 21 N HN 0.627 nan 8.380 nan 0.000 0.572 22 H N 0.599 119.805 119.070 0.226 0.000 2.581 22 H HA 0.171 4.727 4.556 -0.000 0.000 0.308 22 H C -0.803 174.771 175.328 0.411 0.000 1.040 22 H CA -0.215 56.010 56.048 0.294 0.000 1.231 22 H CB 0.590 30.546 29.762 0.324 0.000 1.396 22 H HN 0.287 nan 8.280 nan 0.000 0.467 23 H N 5.816 124.779 119.070 -0.178 0.000 2.582 23 H HA 0.327 4.883 4.556 -0.000 0.000 0.345 23 H C -0.912 174.416 175.328 0.000 0.000 1.104 23 H CA 0.044 56.029 56.048 -0.104 0.000 1.390 23 H CB 0.135 29.815 29.762 -0.136 0.000 1.461 23 H HN 0.534 nan 8.280 nan 0.000 0.551 27 E N 0.439 120.677 120.200 0.064 0.000 2.331 27 E HA 0.732 5.082 4.350 -0.000 0.000 0.275 27 E C -0.851 175.710 176.600 -0.064 0.000 0.895 27 E CA -0.413 55.943 56.400 -0.074 0.000 0.753 27 E CB 2.440 32.085 29.700 -0.092 0.000 1.216 27 E HN 0.921 nan 8.360 nan 0.000 0.434 28 A N 2.220 124.956 122.820 -0.140 0.000 2.515 28 A HA 0.641 4.961 4.320 -0.000 0.000 0.296 28 A C -1.289 176.218 177.584 -0.129 0.000 1.094 28 A CA -0.645 51.347 52.037 -0.074 0.000 0.718 28 A CB 1.946 20.953 19.000 0.011 0.000 1.307 28 A HN 0.629 nan 8.150 nan 0.000 0.408 29 E N 0.843 120.994 120.200 -0.081 0.000 2.256 29 E HA 0.636 4.986 4.350 -0.000 0.000 0.268 29 E C -0.285 176.276 176.600 -0.065 0.000 0.877 29 E CA -0.382 55.967 56.400 -0.086 0.000 0.757 29 E CB 1.963 31.623 29.700 -0.067 0.000 1.183 29 E HN 1.200 nan 8.360 nan 0.000 0.418 30 G N 2.675 111.430 108.800 -0.075 0.000 2.634 30 G HA2 0.532 4.492 3.960 -0.000 0.000 0.309 30 G HA3 0.532 4.492 3.960 -0.000 0.000 0.309 30 G C -1.448 173.415 174.900 -0.061 0.000 1.299 30 G CA -0.476 44.586 45.100 -0.064 0.000 0.798 30 G HN 0.630 nan 8.290 nan 0.000 0.490 31 E N -2.020 118.150 120.200 -0.049 0.000 2.445 31 E HA 0.774 5.123 4.350 -0.000 0.000 0.279 31 E C -0.337 176.256 176.600 -0.012 0.000 1.018 31 E CA -0.439 55.942 56.400 -0.031 0.000 0.816 31 E CB 1.342 31.030 29.700 -0.020 0.000 1.356 31 E HN 1.696 nan 8.360 nan 0.000 0.462 32 G N 0.024 108.829 108.800 0.008 0.000 2.547 32 G HA2 0.511 4.471 3.960 -0.000 0.000 0.291 32 G HA3 0.511 4.471 3.960 -0.000 0.000 0.291 32 G C -1.578 173.349 174.900 0.046 0.000 1.471 32 G CA -1.151 43.967 45.100 0.031 0.000 0.798 32 G HN 0.383 nan 8.290 nan 0.000 0.504 33 K N 2.136 122.575 120.400 0.064 0.000 2.414 33 K HA 0.296 4.615 4.320 -0.000 0.000 0.251 33 K C -1.945 174.704 176.600 0.082 0.000 1.037 33 K CA -1.701 54.641 56.287 0.092 0.000 0.980 33 K CB 2.651 35.212 32.500 0.101 0.000 1.280 33 K HN 0.080 nan 8.250 nan 0.000 0.451 34 P HA -0.202 nan 4.420 nan 0.000 0.216 34 P C 0.410 177.596 177.300 -0.189 0.000 1.154 34 P CA 1.479 64.514 63.100 -0.109 0.000 0.865 34 P CB 0.085 31.637 31.700 -0.246 0.000 0.789 35 Y N -1.552 118.806 120.300 0.095 0.000 2.519 35 Y HA 0.018 4.568 4.550 -0.000 0.000 0.287 35 Y C 2.345 178.292 175.900 0.077 0.000 1.128 35 Y CA 0.581 58.736 58.100 0.092 0.000 1.282 35 Y CB -0.455 38.050 38.460 0.074 0.000 1.027 35 Y HN -0.036 nan 8.280 nan 0.000 0.551 36 E N 0.012 120.324 120.200 0.186 0.000 2.318 36 E HA 0.123 4.473 4.350 -0.000 0.000 0.193 36 E C 1.808 178.460 176.600 0.087 0.000 0.998 36 E CA 0.800 57.275 56.400 0.125 0.000 0.859 36 E CB -0.078 29.688 29.700 0.110 0.000 0.812 36 E HN 0.330 nan 8.360 nan 0.000 0.492 37 G N 0.122 108.968 108.800 0.078 0.000 2.143 37 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 37 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 37 G C 0.283 175.222 174.900 0.065 0.000 0.991 37 G CA 0.703 45.839 45.100 0.060 0.000 0.689 37 G HN 0.305 nan 8.290 nan 0.000 0.522 38 T N 0.405 115.003 114.554 0.072 0.000 2.859 38 T HA 0.702 5.052 4.350 -0.000 0.000 0.281 38 T C 0.117 174.860 174.700 0.072 0.000 1.005 38 T CA 0.324 62.471 62.100 0.079 0.000 1.025 38 T CB 1.823 70.742 68.868 0.084 0.000 0.977 38 T HN 0.879 nan 8.240 nan 0.000 0.458 42 N N 2.312 121.009 118.700 -0.005 0.000 2.546 42 N HA 0.363 5.102 4.740 -0.000 0.000 0.238 42 N C -0.962 174.563 175.510 0.024 0.000 0.984 42 N CA -0.229 52.824 53.050 0.005 0.000 0.935 42 N CB 0.825 39.302 38.487 -0.017 0.000 1.122 42 N HN 0.212 nan 8.380 nan 0.000 0.510 43 I N 1.972 122.583 120.570 0.069 0.000 2.315 43 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 43 I C 0.194 176.365 176.117 0.090 0.000 1.006 43 I CA -0.510 60.853 61.300 0.105 0.000 1.265 43 I CB 0.908 39.034 38.000 0.210 0.000 1.387 43 I HN 0.164 nan 8.210 nan 0.000 0.475 44 K N 5.963 126.408 120.400 0.075 0.000 2.244 44 K HA 0.424 4.744 4.320 -0.000 0.000 0.260 44 K C -1.078 175.591 176.600 0.114 0.000 0.951 44 K CA -0.702 55.621 56.287 0.060 0.000 0.826 44 K CB 2.038 34.549 32.500 0.017 0.000 1.108 44 K HN 0.325 nan 8.250 nan 0.000 0.433 45 V N 4.803 124.796 119.914 0.131 0.000 2.387 45 V HA 0.035 4.155 4.120 -0.000 0.000 0.260 45 V C 1.607 177.767 176.094 0.110 0.000 1.054 45 V CA 0.055 62.453 62.300 0.163 0.000 0.967 45 V CB 0.397 32.320 31.823 0.167 0.000 1.036 45 V HN 0.916 nan 8.190 nan 0.000 0.481 46 T N 1.345 115.966 114.554 0.112 0.000 3.067 46 T HA 0.100 4.450 4.350 -0.000 0.000 0.261 46 T C 0.563 175.309 174.700 0.077 0.000 1.110 46 T CA 0.299 62.447 62.100 0.080 0.000 1.113 46 T CB 0.269 69.183 68.868 0.076 0.000 0.917 46 T HN 0.497 nan 8.240 nan 0.000 0.499 47 K N -0.393 120.064 120.400 0.096 0.000 2.550 47 K HA 0.478 4.798 4.320 -0.000 0.000 0.252 47 K C 0.187 176.860 176.600 0.121 0.000 0.943 47 K CA -0.075 56.261 56.287 0.082 0.000 0.806 47 K CB 1.247 33.777 32.500 0.050 0.000 1.289 47 K HN 0.189 nan 8.250 nan 0.000 0.435 48 G N 1.713 110.590 108.800 0.127 0.000 2.141 48 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.242 48 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.242 48 G C 0.119 175.160 174.900 0.235 0.000 0.982 48 G CA -0.115 45.119 45.100 0.223 0.000 0.662 48 G HN 0.882 nan 8.290 nan 0.000 0.527 49 G N -0.308 108.562 108.800 0.118 0.000 2.441 49 G HA2 0.737 4.697 3.960 -0.000 0.000 0.334 49 G HA3 0.737 4.697 3.960 -0.000 0.000 0.334 49 G C -2.028 172.882 174.900 0.017 0.000 1.161 49 G CA -1.105 44.022 45.100 0.044 0.000 0.935 49 G HN 0.184 nan 8.290 nan 0.000 0.488 50 P HA 0.192 nan 4.420 nan 0.000 0.268 50 P C -0.056 177.156 177.300 -0.146 0.000 1.205 50 P CA -0.253 62.812 63.100 -0.058 0.000 0.771 50 P CB 0.681 32.343 31.700 -0.064 0.000 0.858 51 L N 5.160 126.227 121.223 -0.261 0.000 2.426 51 L HA 0.153 4.493 4.340 -0.000 0.000 0.271 51 L C -1.030 175.464 176.870 -0.628 0.000 1.169 51 L CA -1.284 53.175 54.840 -0.634 0.000 0.836 51 L CB 0.302 41.703 42.059 -1.097 0.000 1.112 51 L HN 0.383 nan 8.230 nan 0.000 0.465 52 P HA -0.016 nan 4.420 nan 0.000 0.253 52 P C -0.681 176.486 177.300 -0.220 0.000 1.281 52 P CA 0.509 63.377 63.100 -0.386 0.000 0.792 52 P CB -0.215 31.277 31.700 -0.347 0.000 1.193 53 F N -3.303 116.505 119.950 -0.237 0.000 2.643 53 F HA 0.632 5.159 4.527 -0.000 0.000 0.314 53 F C -0.182 175.503 175.800 -0.192 0.000 1.096 53 F CA -2.096 55.764 58.000 -0.234 0.000 0.953 53 F CB 0.392 39.184 39.000 -0.348 0.000 1.345 53 F HN -0.400 nan 8.300 nan 0.000 0.468 54 S N 1.115 116.882 115.700 0.113 0.000 2.537 54 S HA 0.078 4.548 4.470 -0.000 0.000 0.286 54 S C 0.668 175.323 174.600 0.092 0.000 1.299 54 S CA -0.362 57.872 58.200 0.056 0.000 1.067 54 S CB -0.172 63.029 63.200 0.002 0.000 0.864 54 S HN 0.670 nan 8.310 nan 0.000 0.494 55 F N 4.226 124.084 119.950 -0.153 0.000 2.408 55 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 55 F C 1.600 177.319 175.800 -0.135 0.000 1.090 55 F CA 1.406 59.214 58.000 -0.320 0.000 1.427 55 F CB -0.139 38.284 39.000 -0.963 0.000 1.070 55 F HN 0.657 nan 8.300 nan 0.000 0.549 56 D N 1.015 121.403 120.400 -0.020 0.000 2.158 56 D HA -0.249 4.391 4.640 -0.000 0.000 0.197 56 D C 2.310 178.739 176.300 0.216 0.000 0.995 56 D CA 2.052 56.083 54.000 0.051 0.000 0.846 56 D CB -0.573 40.133 40.800 -0.156 0.000 0.941 56 D HN 0.589 nan 8.370 nan 0.000 0.456 57 I N -2.231 118.386 120.570 0.079 0.000 2.756 57 I HA -0.100 4.070 4.170 -0.000 0.000 0.262 57 I C 1.869 178.008 176.117 0.036 0.000 1.225 57 I CA 0.814 62.232 61.300 0.195 0.000 1.472 57 I CB -0.254 37.722 38.000 -0.040 0.000 1.094 57 I HN -0.084 nan 8.210 nan 0.000 0.454 58 L N 0.416 121.477 121.223 -0.270 0.000 2.354 58 L HA 0.021 4.361 4.340 -0.000 0.000 0.212 58 L C 2.526 179.201 176.870 -0.324 0.000 1.091 58 L CA 0.545 55.158 54.840 -0.378 0.000 0.828 58 L CB -0.787 40.812 42.059 -0.765 0.000 0.973 58 L HN 0.191 nan 8.230 nan 0.000 0.461 59 T N 1.428 115.794 114.554 -0.314 0.000 2.592 59 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 59 T C -0.560 174.121 174.700 -0.031 0.000 1.060 59 T CA 2.076 64.147 62.100 -0.047 0.000 1.167 59 T CB -1.124 67.869 68.868 0.210 0.000 0.863 59 T HN 0.291 nan 8.240 nan 0.000 0.431 60 P HA 0.036 nan 4.420 nan 0.000 0.239 60 P C 0.599 177.847 177.300 -0.087 0.000 1.184 60 P CA 0.794 63.767 63.100 -0.212 0.000 0.760 60 P CB -0.066 31.380 31.700 -0.424 0.000 0.884 61 N N -1.017 117.704 118.700 0.035 0.000 2.325 61 N HA 0.029 4.769 4.740 -0.000 0.000 0.182 61 N C 0.778 176.417 175.510 0.216 0.000 1.088 61 N CA 0.099 53.273 53.050 0.207 0.000 0.879 61 N CB 0.025 38.622 38.487 0.184 0.000 0.983 61 N HN 0.199 nan 8.380 nan 0.000 0.471 67 V N 0.396 120.140 119.914 -0.284 0.000 3.444 67 V HA 0.329 4.449 4.120 -0.000 0.000 0.271 67 V C 2.037 177.822 176.094 -0.515 0.000 1.188 67 V CA 1.500 63.431 62.300 -0.615 0.000 1.168 67 V CB -0.883 30.109 31.823 -1.386 0.000 0.810 67 V HN 0.731 nan 8.190 nan 0.000 0.500 68 A N 0.369 123.189 122.820 0.000 0.000 2.123 68 A HA 0.385 4.705 4.320 -0.000 0.000 0.214 68 A C 1.196 178.866 177.584 0.142 0.000 1.152 68 A CA 0.444 52.626 52.037 0.243 0.000 0.728 68 A CB -0.357 19.027 19.000 0.641 0.000 0.814 68 A HN 0.592 nan 8.150 nan 0.000 0.464 69 I N 1.518 122.142 120.570 0.090 0.000 2.310 69 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 69 I C -0.799 175.347 176.117 0.049 0.000 1.073 69 I CA 0.153 61.490 61.300 0.062 0.000 1.216 69 I CB 0.833 38.885 38.000 0.086 0.000 1.415 69 I HN -0.052 nan 8.210 nan 0.000 0.480 70 T N 4.364 118.956 114.554 0.065 0.000 3.097 70 T HA 0.142 4.492 4.350 -0.000 0.000 0.332 70 T C -0.514 174.254 174.700 0.112 0.000 1.269 70 T CA -0.864 61.286 62.100 0.082 0.000 1.076 70 T CB 2.129 71.068 68.868 0.118 0.000 1.209 70 T HN 0.410 nan 8.240 nan 0.000 0.474 71 K N 2.930 123.361 120.400 0.051 0.000 2.220 71 K HA 0.227 4.547 4.320 -0.000 0.000 0.283 71 K C -1.042 175.572 176.600 0.024 0.000 1.098 71 K CA -0.294 56.036 56.287 0.073 0.000 0.928 71 K CB 0.020 32.546 32.500 0.044 0.000 1.214 71 K HN 0.541 nan 8.250 nan 0.000 0.442 72 Y N 3.516 123.823 120.300 0.012 0.000 2.585 72 Y HA 0.001 4.551 4.550 -0.000 0.000 0.354 72 Y C 1.015 176.900 175.900 -0.025 0.000 1.024 72 Y CA 0.225 58.310 58.100 -0.026 0.000 1.321 72 Y CB 0.485 38.927 38.460 -0.030 0.000 1.151 72 Y HN 0.610 nan 8.280 nan 0.000 0.525 73 T N -1.284 113.241 114.554 -0.048 0.000 2.852 73 T HA 0.296 4.646 4.350 -0.000 0.000 0.281 73 T C 0.801 175.481 174.700 -0.034 0.000 0.993 73 T CA -0.252 61.838 62.100 -0.016 0.000 0.933 73 T CB 0.992 69.840 68.868 -0.033 0.000 1.187 73 T HN 0.542 nan 8.240 nan 0.000 0.559 74 S N -0.471 115.241 115.700 0.020 0.000 3.533 74 S HA -0.141 4.329 4.470 -0.000 0.000 0.347 74 S C 1.362 176.024 174.600 0.103 0.000 1.101 74 S CA 1.348 59.596 58.200 0.081 0.000 1.009 74 S CB -2.106 61.164 63.200 0.116 0.000 0.916 74 S HN 2.250 nan 8.310 nan 0.000 0.496 75 G N -0.091 108.753 108.800 0.075 0.000 2.180 75 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.263 75 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.263 75 G C 0.088 175.023 174.900 0.059 0.000 0.989 75 G CA 0.446 45.593 45.100 0.078 0.000 0.692 75 G HN 0.795 nan 8.290 nan 0.000 0.526 76 I N 2.878 123.452 120.570 0.007 0.000 2.517 76 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 76 I C -1.193 174.913 176.117 -0.019 0.000 1.106 76 I CA -1.804 59.457 61.300 -0.065 0.000 1.402 76 I CB 0.610 38.425 38.000 -0.308 0.000 1.399 76 I HN -0.041 nan 8.210 nan 0.000 0.535 77 P HA -0.079 nan 4.420 nan 0.000 0.265 77 P C -0.719 176.336 177.300 -0.407 0.000 1.193 77 P CA 0.027 63.030 63.100 -0.161 0.000 0.765 77 P CB 0.659 32.296 31.700 -0.105 0.000 0.823 78 D N 2.256 122.342 120.400 -0.523 0.000 2.456 78 D HA 0.019 4.659 4.640 -0.000 0.000 0.219 78 D C 0.890 176.850 176.300 -0.566 0.000 1.126 78 D CA -0.576 52.879 54.000 -0.909 0.000 0.890 78 D CB -0.085 40.328 40.800 -0.644 0.000 1.025 78 D HN 0.321 nan 8.370 nan 0.000 0.511 79 Y N 3.775 123.609 120.300 -0.775 0.000 2.207 79 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 79 Y C 1.084 176.453 175.900 -0.885 0.000 1.156 79 Y CA 1.755 59.374 58.100 -0.801 0.000 1.182 79 Y CB 0.001 37.864 38.460 -0.994 0.000 0.979 79 Y HN 0.354 nan 8.280 nan 0.000 0.521 80 F N -0.041 119.633 119.950 -0.459 0.000 2.118 80 F HA -0.052 4.475 4.527 -0.000 0.000 0.293 80 F C 2.255 177.786 175.800 -0.447 0.000 1.102 80 F CA 1.266 58.909 58.000 -0.594 0.000 1.247 80 F CB -0.607 38.072 39.000 -0.535 0.000 1.017 80 F HN -0.271 nan 8.300 nan 0.000 0.475 81 K N 0.297 120.655 120.400 -0.070 0.000 2.209 81 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 81 K C 1.911 178.496 176.600 -0.025 0.000 1.048 81 K CA 1.273 57.600 56.287 0.067 0.000 0.940 81 K CB -0.345 32.193 32.500 0.063 0.000 0.729 81 K HN 0.431 nan 8.250 nan 0.000 0.451 82 Q N -0.000 119.685 119.800 -0.192 0.000 2.297 82 Q HA -0.038 4.302 4.340 -0.000 0.000 0.204 82 Q C 1.760 177.623 176.000 -0.228 0.000 0.962 82 Q CA 0.911 56.602 55.803 -0.187 0.000 0.879 82 Q CB 0.190 28.775 28.738 -0.256 0.000 0.947 82 Q HN 0.176 nan 8.270 nan 0.000 0.462 83 S N 0.085 115.555 115.700 -0.384 0.000 2.481 83 S HA 0.016 4.486 4.470 -0.000 0.000 0.231 83 S C 0.299 174.775 174.600 -0.206 0.000 0.996 83 S CA 0.307 58.301 58.200 -0.343 0.000 0.942 83 S CB -0.019 62.972 63.200 -0.348 0.000 0.768 83 S HN 0.194 nan 8.310 nan 0.000 0.520 84 F N 2.232 122.219 119.950 0.062 0.000 2.410 84 F HA 0.213 4.740 4.527 -0.000 0.000 0.334 84 F C -0.854 174.964 175.800 0.029 0.000 1.134 84 F CA -2.177 55.859 58.000 0.059 0.000 1.227 84 F CB 0.393 39.438 39.000 0.074 0.000 1.194 84 F HN -0.047 nan 8.300 nan 0.000 0.571 85 P HA -0.056 nan 4.420 nan 0.000 0.236 85 P C 0.584 178.036 177.300 0.252 0.000 1.177 85 P CA 0.965 64.228 63.100 0.270 0.000 0.773 85 P CB 0.204 31.982 31.700 0.129 0.000 0.878 86 E N 0.531 120.824 120.200 0.157 0.000 2.097 86 E HA 0.049 4.399 4.350 -0.000 0.000 0.196 86 E C 1.459 178.126 176.600 0.112 0.000 1.000 86 E CA 1.527 57.987 56.400 0.099 0.000 0.804 86 E CB -0.809 28.918 29.700 0.044 0.000 0.740 86 E HN 0.382 nan 8.360 nan 0.000 0.454 87 G N -0.691 108.175 108.800 0.110 0.000 2.587 87 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.212 87 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.212 87 G C -0.460 174.463 174.900 0.039 0.000 1.327 87 G CA -0.453 44.654 45.100 0.013 0.000 0.898 87 G HN 0.458 nan 8.290 nan 0.000 0.551 88 F N -2.802 117.177 119.950 0.048 0.000 2.858 88 F HA 0.870 5.397 4.527 -0.000 0.000 0.319 88 F C -0.132 175.763 175.800 0.159 0.000 1.166 88 F CA -0.109 57.943 58.000 0.087 0.000 0.899 88 F CB 1.134 40.197 39.000 0.104 0.000 1.332 88 F HN 1.547 nan 8.300 nan 0.000 0.461 89 T N -1.599 113.252 114.554 0.495 0.000 2.865 89 T HA 0.801 5.151 4.350 -0.000 0.000 0.294 89 T C -1.733 173.278 174.700 0.519 0.000 1.119 89 T CA -0.603 61.682 62.100 0.308 0.000 1.007 89 T CB 2.546 71.474 68.868 0.100 0.000 1.225 89 T HN 1.485 nan 8.240 nan 0.000 0.515 90 W N 0.537 121.966 121.300 0.215 0.000 3.137 90 W HA 0.713 5.373 4.660 -0.000 0.000 0.324 90 W C -1.525 174.985 176.519 -0.016 0.000 1.253 90 W CA -0.981 56.419 57.345 0.093 0.000 1.183 90 W CB 0.962 30.486 29.460 0.108 0.000 1.424 90 W HN 1.053 nan 8.180 nan 0.000 0.566 91 E N 2.107 122.443 120.200 0.226 0.000 2.293 91 E HA 0.790 5.140 4.350 -0.000 0.000 0.270 91 E C -1.370 175.324 176.600 0.156 0.000 0.879 91 E CA -1.154 55.306 56.400 0.099 0.000 0.756 91 E CB 3.626 33.337 29.700 0.018 0.000 1.208 91 E HN 0.542 nan 8.360 nan 0.000 0.428 92 R N 1.168 121.761 120.500 0.155 0.000 2.629 92 R HA 0.409 4.749 4.340 -0.000 0.000 0.266 92 R C -1.656 174.687 176.300 0.072 0.000 1.051 92 R CA -0.402 55.759 56.100 0.101 0.000 0.895 92 R CB 2.635 33.043 30.300 0.180 0.000 1.246 92 R HN 0.651 nan 8.270 nan 0.000 0.459 93 T N 1.955 116.521 114.554 0.019 0.000 2.848 93 T HA 0.385 4.735 4.350 -0.000 0.000 0.285 93 T C -1.083 173.611 174.700 -0.010 0.000 0.995 93 T CA -0.357 61.769 62.100 0.043 0.000 0.970 93 T CB 1.782 70.683 68.868 0.056 0.000 0.976 93 T HN 0.480 nan 8.240 nan 0.000 0.441 94 T N 3.664 118.232 114.554 0.022 0.000 2.779 94 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 94 T C -0.292 174.327 174.700 -0.134 0.000 0.987 94 T CA -0.461 61.592 62.100 -0.078 0.000 0.966 94 T CB 0.332 69.178 68.868 -0.036 0.000 0.933 94 T HN 0.309 nan 8.240 nan 0.000 0.442 95 I N 3.802 124.213 120.570 -0.266 0.000 2.330 95 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 95 I C -0.509 175.376 176.117 -0.388 0.000 1.001 95 I CA -0.669 60.377 61.300 -0.425 0.000 1.193 95 I CB 0.503 38.295 38.000 -0.346 0.000 1.345 95 I HN 0.540 nan 8.210 nan 0.000 0.461 96 Y N 3.885 123.966 120.300 -0.365 0.000 2.301 96 Y HA 0.151 4.701 4.550 -0.000 0.000 0.325 96 Y C 1.698 177.483 175.900 -0.193 0.000 1.203 96 Y CA -0.409 57.568 58.100 -0.205 0.000 1.255 96 Y CB 0.931 39.254 38.460 -0.227 0.000 1.232 96 Y HN 0.693 nan 8.280 nan 0.000 0.501 97 E N -0.251 119.975 120.200 0.043 0.000 2.333 97 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 97 E C 0.134 176.740 176.600 0.011 0.000 1.007 97 E CA 1.430 57.838 56.400 0.014 0.000 0.845 97 E CB -0.157 29.562 29.700 0.032 0.000 0.766 97 E HN 0.721 nan 8.360 nan 0.000 0.507 98 D N -0.246 120.166 120.400 0.019 0.000 2.395 98 D HA 0.142 4.782 4.640 -0.000 0.000 0.226 98 D C 1.159 177.432 176.300 -0.045 0.000 1.146 98 D CA 0.201 54.198 54.000 -0.006 0.000 0.830 98 D CB 0.389 41.191 40.800 0.003 0.000 0.958 98 D HN 0.323 nan 8.370 nan 0.000 0.501 99 G N -0.745 108.011 108.800 -0.073 0.000 2.175 99 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.244 99 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.244 99 G C 0.466 175.287 174.900 -0.131 0.000 0.982 99 G CA -0.016 45.050 45.100 -0.058 0.000 0.641 99 G HN 0.828 nan 8.290 nan 0.000 0.527 100 A N -0.346 122.259 122.820 -0.358 0.000 2.340 100 A HA 0.781 5.101 4.320 -0.000 0.000 0.268 100 A C -0.521 176.748 177.584 -0.525 0.000 1.100 100 A CA -0.116 51.516 52.037 -0.674 0.000 0.803 100 A CB 0.551 18.453 19.000 -1.831 0.000 1.043 100 A HN 0.747 nan 8.150 nan 0.000 0.488 101 Y N 0.032 120.164 120.300 -0.280 0.000 2.462 101 Y HA 0.623 5.173 4.550 0.000 0.000 0.346 101 Y C -0.353 175.604 175.900 0.094 0.000 0.976 101 Y CA -0.647 57.436 58.100 -0.029 0.000 1.044 101 Y CB 2.267 40.719 38.460 -0.013 0.000 1.230 101 Y HN 0.649 nan 8.280 nan 0.000 0.455 102 L N 2.628 124.036 121.223 0.309 0.000 2.441 102 L HA 0.627 4.967 4.340 -0.000 0.000 0.270 102 L C -1.177 175.822 176.870 0.215 0.000 0.973 102 L CA -0.137 54.890 54.840 0.311 0.000 0.842 102 L CB 1.535 43.843 42.059 0.415 0.000 1.239 102 L HN 0.652 nan 8.230 nan 0.000 0.406 103 T N 2.251 116.906 114.554 0.168 0.000 2.824 103 T HA 0.611 4.961 4.350 -0.000 0.000 0.280 103 T C -0.461 174.290 174.700 0.084 0.000 0.995 103 T CA -0.342 61.825 62.100 0.112 0.000 1.009 103 T CB 1.581 70.497 68.868 0.080 0.000 0.955 103 T HN 0.558 nan 8.240 nan 0.000 0.452 104 T N 2.985 117.581 114.554 0.069 0.000 2.876 104 T HA 0.596 4.946 4.350 -0.000 0.000 0.289 104 T C -0.908 173.718 174.700 -0.123 0.000 1.014 104 T CA -0.827 61.271 62.100 -0.003 0.000 0.986 104 T CB 1.927 70.837 68.868 0.070 0.000 1.021 104 T HN 0.449 nan 8.240 nan 0.000 0.458 105 Q N 2.228 121.892 119.800 -0.227 0.000 2.321 105 Q HA 0.525 4.865 4.340 -0.000 0.000 0.270 105 Q C -1.376 174.343 176.000 -0.468 0.000 1.032 105 Q CA -0.578 55.053 55.803 -0.286 0.000 0.784 105 Q CB 1.510 30.156 28.738 -0.154 0.000 1.264 105 Q HN 0.567 nan 8.270 nan 0.000 0.448 106 Q N 2.653 122.015 119.800 -0.730 0.000 2.389 106 Q HA 0.420 4.760 4.340 -0.000 0.000 0.277 106 Q C -1.609 174.093 176.000 -0.497 0.000 1.082 106 Q CA -0.437 54.890 55.803 -0.792 0.000 0.810 106 Q CB 2.177 29.962 28.738 -1.588 0.000 1.374 106 Q HN 0.897 nan 8.270 nan 0.000 0.422 107 E N 1.567 121.608 120.200 -0.265 0.000 2.210 107 E HA 0.516 4.866 4.350 -0.000 0.000 0.266 107 E C -1.445 175.107 176.600 -0.080 0.000 0.883 107 E CA -0.366 55.955 56.400 -0.132 0.000 0.761 107 E CB 1.720 31.377 29.700 -0.072 0.000 1.156 107 E HN 0.478 nan 8.360 nan 0.000 0.412 108 T N 4.739 119.193 114.554 -0.166 0.000 2.812 108 T HA 0.402 4.752 4.350 -0.000 0.000 0.282 108 T C -0.948 173.680 174.700 -0.120 0.000 0.990 108 T CA -0.835 61.169 62.100 -0.159 0.000 0.960 108 T CB 0.962 69.443 68.868 -0.645 0.000 0.948 108 T HN 0.470 nan 8.240 nan 0.000 0.438 109 K N 1.848 122.287 120.400 0.065 0.000 2.443 109 K HA 0.802 5.122 4.320 -0.000 0.000 0.251 109 K C -1.656 174.992 176.600 0.080 0.000 0.972 109 K CA -1.209 55.132 56.287 0.091 0.000 0.833 109 K CB 1.932 34.460 32.500 0.047 0.000 1.317 109 K HN 0.343 nan 8.250 nan 0.000 0.441 110 L N 1.685 122.927 121.223 0.031 0.000 2.319 110 L HA 0.402 4.742 4.340 -0.000 0.000 0.281 110 L C -1.569 175.246 176.870 -0.091 0.000 1.005 110 L CA -0.043 54.705 54.840 -0.154 0.000 0.828 110 L CB 1.435 43.183 42.059 -0.518 0.000 1.227 110 L HN 0.788 nan 8.230 nan 0.000 0.415 111 D N 4.409 124.758 120.400 -0.084 0.000 2.460 111 D HA 0.574 5.214 4.640 -0.000 0.000 0.232 111 D C 0.784 177.046 176.300 -0.063 0.000 1.079 111 D CA 0.883 54.852 54.000 -0.053 0.000 0.864 111 D CB 1.178 41.959 40.800 -0.032 0.000 1.048 111 D HN 0.875 nan 8.370 nan 0.000 0.523 112 G N 5.013 113.778 108.800 -0.058 0.000 2.602 112 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.310 112 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.310 112 G C 0.573 175.428 174.900 -0.076 0.000 1.183 112 G CA 0.154 45.223 45.100 -0.052 0.000 0.979 112 G HN 0.578 nan 8.290 nan 0.000 0.545 113 N N 0.518 119.180 118.700 -0.065 0.000 2.389 113 N HA 0.320 5.060 4.740 -0.000 0.000 0.260 113 N C -0.641 174.820 175.510 -0.082 0.000 1.191 113 N CA 0.563 53.570 53.050 -0.071 0.000 0.885 113 N CB 0.602 39.065 38.487 -0.039 0.000 1.162 113 N HN 0.674 nan 8.380 nan 0.000 0.512 114 C N 1.299 120.541 119.300 -0.097 0.000 2.364 114 C HA 0.516 4.976 4.460 -0.000 0.000 0.324 114 C C -0.247 174.662 174.990 -0.135 0.000 1.234 114 C CA -0.821 58.135 59.018 -0.104 0.000 1.417 114 C CB -0.537 27.158 27.740 -0.075 0.000 2.101 114 C HN 0.261 nan 8.230 nan 0.000 0.466 115 L N 6.350 127.468 121.223 -0.175 0.000 2.290 115 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 115 L C -0.223 176.457 176.870 -0.317 0.000 1.078 115 L CA -0.225 54.494 54.840 -0.201 0.000 0.815 115 L CB 1.325 43.279 42.059 -0.174 0.000 1.162 115 L HN 0.432 nan 8.230 nan 0.000 0.435 116 V N 4.235 124.063 119.914 -0.143 0.000 2.417 116 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 116 V C -0.581 175.610 176.094 0.162 0.000 1.024 116 V CA -0.557 61.711 62.300 -0.053 0.000 0.861 116 V CB 1.205 33.063 31.823 0.060 0.000 0.985 116 V HN 0.448 nan 8.190 nan 0.000 0.436 117 Y N 3.193 123.562 120.300 0.115 0.000 2.352 117 Y HA 0.511 5.061 4.550 -0.000 0.000 0.339 117 Y C 0.393 176.377 175.900 0.141 0.000 0.992 117 Y CA -1.086 57.072 58.100 0.097 0.000 1.100 117 Y CB 1.931 40.453 38.460 0.104 0.000 1.192 117 Y HN 0.511 nan 8.280 nan 0.000 0.458 118 N N 4.834 123.663 118.700 0.216 0.000 2.442 118 N HA 0.472 5.212 4.740 -0.000 0.000 0.274 118 N C -1.271 174.250 175.510 0.018 0.000 1.002 118 N CA -0.325 52.804 53.050 0.132 0.000 0.910 118 N CB 2.016 40.531 38.487 0.047 0.000 1.244 118 N HN 0.591 nan 8.380 nan 0.000 0.492 119 I N 1.405 121.997 120.570 0.036 0.000 2.474 119 I HA 0.391 4.561 4.170 -0.000 0.000 0.294 119 I C -0.007 176.086 176.117 -0.041 0.000 1.005 119 I CA -0.658 60.611 61.300 -0.051 0.000 1.113 119 I CB 1.949 39.951 38.000 0.002 0.000 1.289 119 I HN 0.025 nan 8.210 nan 0.000 0.436 120 K N 6.558 126.905 120.400 -0.088 0.000 2.345 120 K HA 0.749 5.069 4.320 -0.000 0.000 0.255 120 K C -1.250 175.320 176.600 -0.050 0.000 0.934 120 K CA -0.626 55.622 56.287 -0.065 0.000 0.801 120 K CB 2.795 35.254 32.500 -0.068 0.000 1.137 120 K HN 0.471 nan 8.250 nan 0.000 0.424 121 I N 3.571 124.124 120.570 -0.029 0.000 2.619 121 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 121 I C -1.116 175.023 176.117 0.036 0.000 1.100 121 I CA -0.881 60.438 61.300 0.030 0.000 1.043 121 I CB 1.951 40.023 38.000 0.120 0.000 1.239 121 I HN 0.350 nan 8.210 nan 0.000 0.420 122 L N 4.862 126.130 121.223 0.075 0.000 2.406 122 L HA 0.706 5.045 4.340 -0.000 0.000 0.272 122 L C -0.215 176.744 176.870 0.147 0.000 0.980 122 L CA -0.433 54.461 54.840 0.090 0.000 0.831 122 L CB 2.055 44.149 42.059 0.059 0.000 1.253 122 L HN 0.710 nan 8.230 nan 0.000 0.406 123 G N 1.639 110.547 108.800 0.181 0.000 2.524 123 G HA2 0.723 4.683 3.960 -0.000 0.000 0.310 123 G HA3 0.723 4.683 3.960 -0.000 0.000 0.310 123 G C -0.947 174.124 174.900 0.286 0.000 1.279 123 G CA -0.531 44.741 45.100 0.286 0.000 0.974 123 G HN 0.813 nan 8.290 nan 0.000 0.484 124 C N 0.097 119.591 119.300 0.323 0.000 3.318 124 C HA 0.748 5.208 4.460 -0.000 0.000 0.322 124 C C 0.233 175.319 174.990 0.160 0.000 1.398 124 C CA -1.058 58.101 59.018 0.234 0.000 1.339 124 C CB 1.321 29.141 27.740 0.134 0.000 1.668 124 C HN 0.855 nan 8.230 nan 0.000 0.462 125 N N -0.900 117.881 118.700 0.135 0.000 2.714 125 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 125 N C -0.801 174.698 175.510 -0.019 0.000 1.117 125 N CA 1.131 54.219 53.050 0.064 0.000 0.719 125 N CB -1.638 36.889 38.487 0.067 0.000 1.081 125 N HN 0.801 nan 8.380 nan 0.000 0.557 126 F N 1.957 121.895 119.950 -0.020 0.000 2.467 126 F HA 0.229 4.756 4.527 -0.000 0.000 0.362 126 F C -1.241 174.536 175.800 -0.039 0.000 1.090 126 F CA -1.656 56.297 58.000 -0.079 0.000 1.202 126 F CB 0.414 39.320 39.000 -0.157 0.000 1.113 126 F HN -0.098 nan 8.300 nan 0.000 0.541 127 P HA -0.001 nan 4.420 nan 0.000 0.267 127 P C -2.045 175.303 177.300 0.079 0.000 1.205 127 P CA -1.113 62.026 63.100 0.066 0.000 0.765 127 P CB 0.598 32.318 31.700 0.033 0.000 0.828 128 P HA -0.150 nan 4.420 nan 0.000 0.219 128 P C 0.548 177.872 177.300 0.040 0.000 1.146 128 P CA 1.347 64.481 63.100 0.057 0.000 0.808 128 P CB 0.197 31.927 31.700 0.051 0.000 0.779 129 N N -0.358 118.362 118.700 0.034 0.000 2.235 129 N HA 0.100 4.840 4.740 -0.000 0.000 0.209 129 N C 1.126 176.648 175.510 0.020 0.000 1.122 129 N CA 0.154 53.218 53.050 0.023 0.000 0.845 129 N CB 0.414 38.912 38.487 0.019 0.000 1.004 129 N HN 0.135 nan 8.380 nan 0.000 0.499 130 G N 1.707 110.524 108.800 0.029 0.000 2.599 130 G HA2 0.167 4.127 3.960 -0.000 0.000 0.264 130 G HA3 0.167 4.127 3.960 -0.000 0.000 0.264 130 G C -1.139 173.769 174.900 0.014 0.000 1.200 130 G CA -0.805 44.309 45.100 0.024 0.000 0.896 130 G HN -0.053 nan 8.290 nan 0.000 0.536 131 P HA -0.069 nan 4.420 nan 0.000 0.220 131 P C 1.144 178.429 177.300 -0.024 0.000 1.148 131 P CA 0.377 63.467 63.100 -0.018 0.000 0.803 131 P CB 0.108 31.789 31.700 -0.032 0.000 0.782 135 K N 1.063 121.455 120.400 -0.013 0.000 3.150 135 K HA -0.208 4.112 4.320 -0.000 0.000 0.267 135 K C 0.206 176.793 176.600 -0.021 0.000 1.028 135 K CA 0.911 57.189 56.287 -0.015 0.000 0.753 135 K CB -0.905 31.585 32.500 -0.016 0.000 1.288 135 K HN 0.158 nan 8.250 nan 0.000 0.473 136 K N 0.189 120.571 120.400 -0.030 0.000 2.387 136 K HA 0.021 4.340 4.320 -0.000 0.000 0.203 136 K C 0.450 177.015 176.600 -0.058 0.000 1.030 136 K CA 0.299 56.564 56.287 -0.037 0.000 1.099 136 K CB 0.839 33.319 32.500 -0.032 0.000 0.863 136 K HN 0.415 nan 8.250 nan 0.000 0.529 137 T N -1.028 113.482 114.554 -0.073 0.000 2.913 137 T HA 0.235 4.585 4.350 -0.000 0.000 0.287 137 T C 0.315 174.953 174.700 -0.103 0.000 1.008 137 T CA -0.612 61.416 62.100 -0.120 0.000 1.067 137 T CB 1.518 70.278 68.868 -0.181 0.000 0.996 137 T HN 0.010 nan 8.240 nan 0.000 0.513 138 Q N 0.962 120.688 119.800 -0.122 0.000 2.470 138 Q HA 0.489 4.828 4.340 -0.000 0.000 0.389 138 Q C 0.443 176.403 176.000 -0.068 0.000 0.888 138 Q CA -0.583 55.176 55.803 -0.072 0.000 1.106 138 Q CB 0.787 29.493 28.738 -0.055 0.000 1.368 138 Q HN 1.305 nan 8.270 nan 0.000 0.403 139 G N 0.301 109.028 108.800 -0.122 0.000 2.730 139 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 139 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 139 G C -1.146 173.671 174.900 -0.138 0.000 1.343 139 G CA -1.051 44.003 45.100 -0.077 0.000 0.826 139 G HN 0.287 nan 8.290 nan 0.000 0.582 140 W N 0.230 121.587 121.300 0.096 0.000 2.375 140 W HA 0.625 5.284 4.660 -0.000 0.000 0.336 140 W C 0.600 177.176 176.519 0.095 0.000 1.160 140 W CA -0.331 57.072 57.345 0.097 0.000 1.266 140 W CB 1.122 30.629 29.460 0.079 0.000 1.195 140 W HN 0.806 nan 8.180 nan 0.000 0.599 141 E N 3.405 123.830 120.200 0.376 0.000 2.349 141 E HA 0.292 4.642 4.350 -0.000 0.000 0.262 141 E C -1.983 174.736 176.600 0.199 0.000 1.088 141 E CA -1.817 54.722 56.400 0.232 0.000 0.899 141 E CB 0.378 30.178 29.700 0.166 0.000 1.044 141 E HN -0.011 nan 8.360 nan 0.000 0.420 142 P HA 0.052 nan 4.420 nan 0.000 0.270 142 P C -0.558 176.779 177.300 0.061 0.000 1.223 142 P CA -0.332 62.821 63.100 0.089 0.000 0.785 142 P CB 0.361 32.092 31.700 0.053 0.000 0.923 143 C N -0.321 119.004 119.300 0.042 0.000 3.154 143 C HA 0.735 5.195 4.460 -0.000 0.000 0.312 143 C C -0.406 174.579 174.990 -0.008 0.000 1.349 143 C CA -0.861 58.168 59.018 0.019 0.000 1.518 143 C CB 1.222 28.970 27.740 0.013 0.000 1.934 143 C HN 0.756 nan 8.230 nan 0.000 0.462 144 C N 2.191 121.484 119.300 -0.012 0.000 2.316 144 C HA 0.650 5.110 4.460 -0.000 0.000 0.324 144 C C 0.063 175.083 174.990 0.049 0.000 1.226 144 C CA 0.155 59.160 59.018 -0.021 0.000 1.450 144 C CB -0.660 27.042 27.740 -0.063 0.000 2.123 144 C HN 1.084 nan 8.230 nan 0.000 0.454 148 Y N -2.006 118.074 120.300 -0.367 0.000 2.592 148 Y HA 0.562 5.112 4.550 -0.000 0.000 0.334 148 Y C -0.486 175.350 175.900 -0.107 0.000 1.136 148 Y CA -1.185 56.816 58.100 -0.165 0.000 1.042 148 Y CB 1.168 39.640 38.460 0.020 0.000 1.325 148 Y HN 0.562 nan 8.280 nan 0.000 0.457 149 T N 0.518 115.086 114.554 0.023 0.000 2.913 149 T HA 0.725 5.075 4.350 -0.000 0.000 0.287 149 T C -0.504 174.232 174.700 0.060 0.000 1.008 149 T CA -0.685 61.381 62.100 -0.057 0.000 1.067 149 T CB 1.766 70.613 68.868 -0.034 0.000 0.996 149 T HN 1.012 nan 8.240 nan 0.000 0.513 150 R N 1.032 121.529 120.500 -0.004 0.000 2.563 150 R HA 0.248 4.588 4.340 -0.000 0.000 0.262 150 R C -1.251 175.055 176.300 0.010 0.000 1.128 150 R CA -0.373 55.755 56.100 0.048 0.000 0.969 150 R CB 0.936 31.301 30.300 0.108 0.000 1.251 150 R HN 0.846 nan 8.270 nan 0.000 0.442 151 D N 2.942 123.356 120.400 0.022 0.000 2.811 151 D HA -0.200 4.439 4.640 -0.000 0.000 0.231 151 D C 0.652 176.959 176.300 0.012 0.000 1.157 151 D CA 2.081 56.091 54.000 0.016 0.000 0.716 151 D CB -0.890 39.919 40.800 0.015 0.000 1.077 151 D HN 1.090 nan 8.370 nan 0.000 0.428 152 G N -1.952 106.854 108.800 0.010 0.000 2.159 152 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.256 152 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.256 152 G C 0.425 175.338 174.900 0.022 0.000 0.977 152 G CA 1.066 46.177 45.100 0.019 0.000 0.652 152 G HN 1.214 nan 8.290 nan 0.000 0.531 153 V N -2.942 116.956 119.914 -0.027 0.000 3.155 153 V HA 0.928 5.048 4.120 -0.000 0.000 0.313 153 V C -0.028 175.905 176.094 -0.269 0.000 1.162 153 V CA -1.494 60.762 62.300 -0.073 0.000 1.048 153 V CB 2.074 33.883 31.823 -0.024 0.000 1.092 153 V HN 0.824 nan 8.190 nan 0.000 0.447 154 L N 1.492 122.414 121.223 -0.501 0.000 2.282 154 L HA 0.774 5.114 4.340 -0.000 0.000 0.288 154 L C -0.299 176.380 176.870 -0.318 0.000 1.033 154 L CA 0.251 54.731 54.840 -0.600 0.000 0.807 154 L CB 0.671 42.026 42.059 -1.174 0.000 1.209 154 L HN 0.990 nan 8.230 nan 0.000 0.423 155 C N 2.970 121.981 119.300 -0.481 0.000 2.397 155 C HA 0.965 5.425 4.460 -0.000 0.000 0.343 155 C C 0.545 175.191 174.990 -0.574 0.000 1.188 155 C CA -0.520 58.154 59.018 -0.573 0.000 1.992 155 C CB 0.962 28.178 27.740 -0.874 0.000 2.358 155 C HN 0.992 nan 8.230 nan 0.000 0.518 156 G N 1.138 109.745 108.800 -0.321 0.000 2.682 156 G HA2 0.662 4.622 3.960 -0.000 0.000 0.300 156 G HA3 0.662 4.622 3.960 -0.000 0.000 0.300 156 G C -1.951 172.923 174.900 -0.044 0.000 1.391 156 G CA -0.216 44.808 45.100 -0.126 0.000 0.990 156 G HN 0.700 nan 8.290 nan 0.000 0.501 157 Q N 0.049 119.891 119.800 0.069 0.000 2.315 157 Q HA 0.677 5.017 4.340 -0.000 0.000 0.273 157 Q C -1.294 174.781 176.000 0.125 0.000 1.053 157 Q CA -0.717 55.179 55.803 0.154 0.000 0.817 157 Q CB 3.030 31.946 28.738 0.298 0.000 1.326 157 Q HN 0.544 nan 8.270 nan 0.000 0.423 158 T N 1.602 116.232 114.554 0.127 0.000 2.923 158 T HA 0.565 4.915 4.350 -0.000 0.000 0.311 158 T C -0.684 174.039 174.700 0.039 0.000 1.183 158 T CA -0.586 61.548 62.100 0.057 0.000 1.020 158 T CB 1.231 70.102 68.868 0.005 0.000 1.165 158 T HN 0.336 nan 8.240 nan 0.000 0.482 162 L N 2.893 124.169 121.223 0.088 0.000 2.276 162 L HA 0.356 4.695 4.340 -0.000 0.000 0.286 162 L C 0.318 177.131 176.870 -0.096 0.000 1.061 162 L CA -0.509 54.140 54.840 -0.319 0.000 0.807 162 L CB 1.397 43.078 42.059 -0.630 0.000 1.177 162 L HN 0.745 nan 8.230 nan 0.000 0.429 163 K N 2.728 123.056 120.400 -0.120 0.000 2.350 163 K HA 0.262 4.582 4.320 -0.000 0.000 0.279 163 K C -0.804 175.665 176.600 -0.218 0.000 1.027 163 K CA -0.453 55.697 56.287 -0.228 0.000 0.969 163 K CB 0.791 33.211 32.500 -0.134 0.000 0.954 163 K HN 0.521 nan 8.250 nan 0.000 0.474 164 C N 1.507 120.663 119.300 -0.241 0.000 2.454 164 C HA 0.372 4.832 4.460 -0.000 0.000 0.336 164 C C 1.786 176.700 174.990 -0.126 0.000 1.189 164 C CA -0.675 58.253 59.018 -0.151 0.000 1.877 164 C CB 1.135 28.805 27.740 -0.116 0.000 2.348 164 C HN 0.980 nan 8.230 nan 0.000 0.508 165 A N 1.293 124.062 122.820 -0.085 0.000 2.070 165 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 165 A C 1.606 179.156 177.584 -0.057 0.000 1.159 165 A CA 2.173 54.172 52.037 -0.063 0.000 0.656 165 A CB -0.393 18.580 19.000 -0.045 0.000 0.800 165 A HN 0.969 nan 8.150 nan 0.000 0.453 166 D N -2.593 117.772 120.400 -0.058 0.000 2.340 166 D HA 0.286 4.926 4.640 -0.000 0.000 0.220 166 D C 1.163 177.432 176.300 -0.052 0.000 1.039 166 D CA 0.969 54.942 54.000 -0.045 0.000 0.866 166 D CB -0.362 40.418 40.800 -0.033 0.000 0.913 166 D HN 0.690 nan 8.370 nan 0.000 0.523 167 G N -0.306 108.444 108.800 -0.082 0.000 2.232 167 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 167 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 167 G C 0.345 175.171 174.900 -0.123 0.000 0.996 167 G CA -0.120 44.926 45.100 -0.090 0.000 0.626 167 G HN 0.397 nan 8.290 nan 0.000 0.509 168 N N 0.566 119.200 118.700 -0.109 0.000 2.379 168 N HA 0.434 5.174 4.740 -0.000 0.000 0.260 168 N C -0.571 174.817 175.510 -0.204 0.000 1.254 168 N CA 0.102 53.106 53.050 -0.076 0.000 0.958 168 N CB 0.266 38.741 38.487 -0.021 0.000 1.208 168 N HN 0.351 nan 8.380 nan 0.000 0.532 169 H N 0.622 119.694 119.070 0.003 0.000 2.589 169 H HA 0.278 4.834 4.556 -0.000 0.000 0.351 169 H C -0.749 174.589 175.328 0.017 0.000 1.074 169 H CA -0.639 55.413 56.048 0.006 0.000 1.203 169 H CB 2.161 31.936 29.762 0.021 0.000 1.558 169 H HN 0.260 nan 8.280 nan 0.000 0.522 170 L N 3.838 125.133 121.223 0.119 0.000 2.265 170 L HA 0.236 4.576 4.340 -0.000 0.000 0.289 170 L C 0.433 177.403 176.870 0.167 0.000 1.033 170 L CA -0.269 54.642 54.840 0.119 0.000 0.814 170 L CB 0.809 42.925 42.059 0.095 0.000 1.203 170 L HN 0.664 nan 8.230 nan 0.000 0.423 171 T N 1.993 116.630 114.554 0.139 0.000 2.918 171 T HA 0.733 5.083 4.350 -0.000 0.000 0.283 171 T C 0.083 174.811 174.700 0.047 0.000 1.001 171 T CA -0.267 61.901 62.100 0.112 0.000 1.041 171 T CB 1.207 70.109 68.868 0.057 0.000 1.028 171 T HN 0.942 nan 8.240 nan 0.000 0.511 172 C N 0.941 120.227 119.300 -0.023 0.000 3.291 172 C HA 0.829 5.289 4.460 -0.000 0.000 0.316 172 C C -1.140 173.794 174.990 -0.093 0.000 1.391 172 C CA -1.008 57.879 59.018 -0.218 0.000 1.394 172 C CB 0.758 28.068 27.740 -0.717 0.000 1.744 172 C HN 1.179 nan 8.230 nan 0.000 0.461 173 H N 0.934 119.863 119.070 -0.234 0.000 2.589 173 H HA 0.796 5.352 4.556 -0.000 0.000 0.335 173 H C -1.575 173.659 175.328 -0.156 0.000 1.019 173 H CA -0.898 55.060 56.048 -0.149 0.000 1.213 173 H CB 1.066 30.767 29.762 -0.102 0.000 1.472 173 H HN 0.687 nan 8.280 nan 0.000 0.508 174 L N 5.623 126.904 121.223 0.096 0.000 2.289 174 L HA 0.503 4.843 4.340 -0.000 0.000 0.285 174 L C 0.203 176.999 176.870 -0.123 0.000 1.049 174 L CA -0.144 54.644 54.840 -0.087 0.000 0.804 174 L CB 1.095 43.084 42.059 -0.116 0.000 1.195 174 L HN 0.568 nan 8.230 nan 0.000 0.428 175 R N 2.029 122.411 120.500 -0.195 0.000 2.422 175 R HA 0.616 4.956 4.340 -0.000 0.000 0.307 175 R C -1.020 175.190 176.300 -0.151 0.000 1.004 175 R CA -0.494 55.500 56.100 -0.177 0.000 0.882 175 R CB 1.522 31.684 30.300 -0.230 0.000 1.164 175 R HN 0.552 nan 8.270 nan 0.000 0.489 176 T N 0.875 115.307 114.554 -0.203 0.000 2.885 176 T HA 0.431 4.781 4.350 -0.000 0.000 0.285 176 T C -0.168 174.294 174.700 -0.395 0.000 1.019 176 T CA -0.589 61.309 62.100 -0.335 0.000 1.010 176 T CB 2.142 70.638 68.868 -0.619 0.000 1.022 176 T HN 0.249 nan 8.240 nan 0.000 0.466 177 T N 2.659 117.001 114.554 -0.354 0.000 2.847 177 T HA 0.458 4.808 4.350 -0.000 0.000 0.291 177 T C -1.182 173.387 174.700 -0.218 0.000 0.998 177 T CA -0.489 61.462 62.100 -0.249 0.000 0.967 177 T CB 0.213 69.023 68.868 -0.097 0.000 0.954 177 T HN 0.432 nan 8.240 nan 0.000 0.441 178 Y N 2.329 122.637 120.300 0.014 0.000 2.326 178 Y HA 0.525 5.075 4.550 -0.000 0.000 0.337 178 Y C 1.004 176.995 175.900 0.152 0.000 1.023 178 Y CA -1.011 57.179 58.100 0.151 0.000 1.143 178 Y CB 1.069 39.577 38.460 0.079 0.000 1.183 178 Y HN 0.299 nan 8.280 nan 0.000 0.485 179 R N 2.032 122.779 120.500 0.412 0.000 2.358 179 R HA 0.314 4.654 4.340 -0.000 0.000 0.309 179 R C -0.374 176.125 176.300 0.331 0.000 1.026 179 R CA -0.569 55.723 56.100 0.318 0.000 0.909 179 R CB 1.633 32.054 30.300 0.202 0.000 1.153 179 R HN 0.626 nan 8.270 nan 0.000 0.515 180 S N 1.447 117.300 115.700 0.256 0.000 2.579 180 S HA 0.036 4.506 4.470 -0.000 0.000 0.275 180 S C 0.885 175.516 174.600 0.053 0.000 1.345 180 S CA -0.087 58.113 58.200 -0.000 0.000 1.031 180 S CB 0.671 63.600 63.200 -0.452 0.000 0.892 180 S HN 0.582 nan 8.310 nan 0.000 0.529 181 K N 1.630 122.055 120.400 0.043 0.000 2.404 181 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 181 K C 0.223 176.823 176.600 0.000 0.000 1.023 181 K CA 0.305 56.613 56.287 0.036 0.000 1.094 181 K CB 0.189 32.716 32.500 0.045 0.000 0.841 181 K HN 0.446 nan 8.250 nan 0.000 0.523 182 K N 0.928 121.302 120.400 -0.044 0.000 2.118 182 K HA 0.345 4.665 4.320 -0.000 0.000 0.267 182 K C -0.425 176.149 176.600 -0.043 0.000 0.991 182 K CA -0.522 55.733 56.287 -0.053 0.000 0.916 182 K CB 1.556 33.997 32.500 -0.099 0.000 1.041 182 K HN -0.021 nan 8.250 nan 0.000 0.455 183 A N 1.514 124.319 122.820 -0.024 0.000 2.462 183 A HA 0.252 4.572 4.320 -0.000 0.000 0.243 183 A C 1.217 178.791 177.584 -0.017 0.000 1.076 183 A CA 0.521 52.552 52.037 -0.011 0.000 0.773 183 A CB 0.393 19.391 19.000 -0.005 0.000 1.010 183 A HN 0.924 nan 8.150 nan 0.000 0.493 184 A N 2.356 125.178 122.820 0.003 0.000 1.948 184 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 184 A C 1.915 179.499 177.584 0.000 0.000 1.177 184 A CA 2.436 54.481 52.037 0.013 0.000 0.636 184 A CB -0.567 18.452 19.000 0.032 0.000 0.815 184 A HN 1.027 nan 8.150 nan 0.000 0.449 185 K N 0.124 120.523 120.400 -0.002 0.000 2.362 185 K HA 0.207 4.527 4.320 -0.000 0.000 0.200 185 K C 1.241 177.833 176.600 -0.012 0.000 1.046 185 K CA 1.470 57.755 56.287 -0.004 0.000 0.952 185 K CB -0.654 31.846 32.500 -0.000 0.000 0.753 185 K HN 0.299 nan 8.250 nan 0.000 0.466 186 A N 0.881 123.687 122.820 -0.023 0.000 2.307 186 A HA 0.292 4.612 4.320 -0.000 0.000 0.218 186 A C -0.169 177.384 177.584 -0.052 0.000 1.228 186 A CA -0.201 51.817 52.037 -0.031 0.000 0.857 186 A CB -0.006 18.976 19.000 -0.032 0.000 0.897 186 A HN 0.162 nan 8.150 nan 0.000 0.495 187 L N -0.936 120.254 121.223 -0.055 0.000 2.354 187 L HA 0.651 4.991 4.340 -0.000 0.000 0.269 187 L C 0.506 177.351 176.870 -0.042 0.000 1.005 187 L CA -0.143 54.649 54.840 -0.079 0.000 0.819 187 L CB 0.940 42.926 42.059 -0.123 0.000 1.311 187 L HN 0.429 nan 8.230 nan 0.000 0.423 191 P HA 0.304 nan 4.420 nan 0.000 0.289 191 P C -0.422 177.084 177.300 0.344 0.000 1.299 191 P CA -0.473 62.763 63.100 0.227 0.000 0.766 191 P CB 0.677 32.523 31.700 0.243 0.000 1.226 192 F N 1.952 121.996 119.950 0.158 0.000 2.529 192 F HA 0.168 4.695 4.527 -0.000 0.000 0.365 192 F C 0.814 176.686 175.800 0.119 0.000 1.102 192 F CA 0.750 58.798 58.000 0.080 0.000 1.271 192 F CB 0.224 39.209 39.000 -0.025 0.000 1.120 192 F HN 0.420 nan 8.300 nan 0.000 0.579 193 H N 3.338 122.022 119.070 -0.642 0.000 2.905 193 H HA 0.431 4.987 4.556 -0.000 0.000 0.280 193 H C -1.915 172.869 175.328 -0.906 0.000 1.445 193 H CA -1.203 54.520 56.048 -0.541 0.000 1.165 193 H CB 0.696 30.263 29.762 -0.325 0.000 1.857 193 H HN 0.519 nan 8.280 nan 0.000 0.567 194 F N -0.254 119.578 119.950 -0.198 0.000 2.618 194 F HA 0.606 5.133 4.527 -0.000 0.000 0.332 194 F C 0.343 175.987 175.800 -0.260 0.000 1.061 194 F CA -0.931 56.914 58.000 -0.258 0.000 0.974 194 F CB 2.290 41.218 39.000 -0.120 0.000 1.310 194 F HN 0.526 nan 8.300 nan 0.000 0.491 195 S N 0.687 116.336 115.700 -0.086 0.000 2.720 195 S HA 0.326 4.796 4.470 -0.000 0.000 0.278 195 S C -1.826 172.482 174.600 -0.486 0.000 1.172 195 S CA -0.841 57.164 58.200 -0.325 0.000 1.019 195 S CB 0.458 63.442 63.200 -0.360 0.000 1.049 195 S HN 0.498 nan 8.310 nan 0.000 0.483 196 D N 3.413 123.558 120.400 -0.425 0.000 2.255 196 D HA 0.379 5.019 4.640 -0.000 0.000 0.249 196 D C -0.325 175.672 176.300 -0.506 0.000 1.078 196 D CA 0.207 54.001 54.000 -0.345 0.000 0.896 196 D CB 0.613 41.304 40.800 -0.180 0.000 1.194 196 D HN 0.561 nan 8.370 nan 0.000 0.429 197 H N 1.248 120.284 119.070 -0.058 0.000 2.679 197 H HA 0.409 4.964 4.556 -0.000 0.000 0.360 197 H C -0.452 174.861 175.328 -0.026 0.000 1.105 197 H CA -0.568 55.445 56.048 -0.059 0.000 1.196 197 H CB 2.069 31.771 29.762 -0.100 0.000 1.636 197 H HN 0.274 nan 8.280 nan 0.000 0.531 198 R N 3.123 123.698 120.500 0.125 0.000 2.639 198 R HA 0.233 4.573 4.340 -0.000 0.000 0.273 198 R C -2.973 173.400 176.300 0.123 0.000 1.732 198 R CA -1.475 54.689 56.100 0.107 0.000 1.586 198 R CB 0.916 31.265 30.300 0.082 0.000 1.263 198 R HN 0.332 nan 8.270 nan 0.000 0.615 199 P HA 0.188 nan 4.420 nan 0.000 0.286 199 P C -1.203 176.222 177.300 0.208 0.000 1.269 199 P CA -0.144 63.044 63.100 0.147 0.000 0.787 199 P CB 1.529 33.283 31.700 0.089 0.000 0.920 200 E N 2.633 122.962 120.200 0.214 0.000 2.292 200 E HA 0.445 4.794 4.350 -0.000 0.000 0.272 200 E C -0.547 176.196 176.600 0.237 0.000 0.881 200 E CA -0.791 55.736 56.400 0.212 0.000 0.754 200 E CB 2.165 31.958 29.700 0.156 0.000 1.201 200 E HN 0.416 nan 8.360 nan 0.000 0.425 201 I N 3.398 124.107 120.570 0.230 0.000 2.304 201 I HA 0.067 4.237 4.170 -0.000 0.000 0.291 201 I C 1.241 177.461 176.117 0.171 0.000 1.018 201 I CA -0.294 61.152 61.300 0.243 0.000 1.260 201 I CB 1.054 39.226 38.000 0.285 0.000 1.390 201 I HN 0.467 nan 8.210 nan 0.000 0.475 202 V N 2.425 122.435 119.914 0.161 0.000 3.471 202 V HA 0.284 4.404 4.120 -0.000 0.000 0.258 202 V C 0.547 176.674 176.094 0.055 0.000 1.192 202 V CA 0.489 62.833 62.300 0.074 0.000 1.116 202 V CB -0.276 31.543 31.823 -0.008 0.000 0.792 202 V HN 0.762 nan 8.190 nan 0.000 0.459 203 K N 0.147 120.588 120.400 0.069 0.000 2.543 203 K HA 0.662 4.982 4.320 -0.000 0.000 0.255 203 K C -2.108 174.457 176.600 -0.059 0.000 0.934 203 K CA -0.522 55.768 56.287 0.006 0.000 0.810 203 K CB 2.989 35.489 32.500 0.001 0.000 1.315 203 K HN 0.017 nan 8.250 nan 0.000 0.433 204 V N 2.943 122.777 119.914 -0.134 0.000 2.531 204 V HA 0.575 4.695 4.120 -0.000 0.000 0.301 204 V C -0.505 175.415 176.094 -0.290 0.000 1.034 204 V CA -0.466 61.636 62.300 -0.331 0.000 0.865 204 V CB 1.405 33.048 31.823 -0.301 0.000 0.995 204 V HN 0.988 nan 8.190 nan 0.000 0.424 205 S N 1.981 117.464 115.700 -0.362 0.000 2.819 205 S HA 0.660 5.130 4.470 -0.000 0.000 0.299 205 S C -0.498 173.949 174.600 -0.256 0.000 1.192 205 S CA -0.748 57.307 58.200 -0.243 0.000 0.847 205 S CB 1.694 64.796 63.200 -0.164 0.000 1.224 205 S HN 0.792 nan 8.310 nan 0.000 0.537 206 E N 0.916 121.015 120.200 -0.168 0.000 2.230 206 E HA -0.240 4.110 4.350 -0.000 0.000 0.206 206 E C -0.300 176.213 176.600 -0.145 0.000 1.309 206 E CA 0.656 56.973 56.400 -0.138 0.000 0.697 206 E CB -2.047 27.575 29.700 -0.130 0.000 1.146 206 E HN 0.899 nan 8.360 nan 0.000 0.363 207 N N -0.635 117.986 118.700 -0.132 0.000 2.740 207 N HA -0.241 4.499 4.740 -0.000 0.000 0.248 207 N C 0.531 175.955 175.510 -0.145 0.000 1.062 207 N CA 2.381 55.362 53.050 -0.114 0.000 0.704 207 N CB -1.138 37.302 38.487 -0.078 0.000 0.968 207 N HN 1.024 nan 8.380 nan 0.000 0.547 208 G N -1.663 106.997 108.800 -0.233 0.000 2.198 208 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 208 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 208 G C 0.673 175.378 174.900 -0.325 0.000 1.042 208 G CA 1.191 46.108 45.100 -0.305 0.000 0.791 208 G HN 1.378 nan 8.290 nan 0.000 0.502 209 T N -3.613 110.724 114.554 -0.363 0.000 3.004 209 T HA 0.580 4.930 4.350 -0.000 0.000 0.266 209 T C 0.330 174.873 174.700 -0.261 0.000 0.986 209 T CA 0.455 62.444 62.100 -0.184 0.000 0.902 209 T CB 0.662 69.486 68.868 -0.074 0.000 1.118 209 T HN 0.935 nan 8.240 nan 0.000 0.522 210 L N 1.845 122.741 121.223 -0.545 0.000 2.343 210 L HA 0.718 5.058 4.340 -0.000 0.000 0.278 210 L C -1.967 174.512 176.870 -0.653 0.000 0.996 210 L CA -1.278 53.327 54.840 -0.391 0.000 0.831 210 L CB 1.028 42.947 42.059 -0.234 0.000 1.232 210 L HN 0.123 nan 8.230 nan 0.000 0.413 211 F N 3.031 122.803 119.950 -0.297 0.000 2.449 211 F HA 0.431 4.958 4.527 -0.000 0.000 0.342 211 F C 0.395 176.123 175.800 -0.120 0.000 1.127 211 F CA -0.630 57.200 58.000 -0.284 0.000 0.975 211 F CB 1.576 40.203 39.000 -0.621 0.000 1.146 211 F HN 0.432 nan 8.300 nan 0.000 0.444 212 E N 3.736 123.992 120.200 0.093 0.000 2.089 212 E HA 0.160 4.510 4.350 -0.000 0.000 0.284 212 E C -0.974 175.751 176.600 0.209 0.000 1.023 212 E CA -0.377 56.094 56.400 0.118 0.000 0.819 212 E CB 0.797 30.573 29.700 0.126 0.000 1.076 212 E HN 0.703 nan 8.360 nan 0.000 0.396 213 Q N 3.658 123.558 119.800 0.166 0.000 2.331 213 Q HA 0.265 4.605 4.340 -0.000 0.000 0.267 213 Q C -1.456 174.601 176.000 0.094 0.000 1.006 213 Q CA -0.775 55.157 55.803 0.214 0.000 0.818 213 Q CB 1.047 29.927 28.738 0.238 0.000 1.276 213 Q HN 0.582 nan 8.270 nan 0.000 0.450 214 H N 1.462 120.602 119.070 0.116 0.000 2.616 214 H HA 0.566 5.122 4.556 -0.000 0.000 0.353 214 H C -1.047 174.339 175.328 0.098 0.000 1.170 214 H CA -0.573 55.532 56.048 0.095 0.000 1.212 214 H CB 1.810 31.619 29.762 0.079 0.000 1.653 214 H HN 0.631 nan 8.280 nan 0.000 0.537 215 E N 0.679 120.989 120.200 0.184 0.000 2.375 215 E HA 0.463 4.813 4.350 -0.000 0.000 0.280 215 E C -1.491 175.180 176.600 0.118 0.000 0.972 215 E CA -0.660 55.822 56.400 0.138 0.000 0.782 215 E CB 1.438 31.199 29.700 0.101 0.000 1.229 215 E HN 0.559 nan 8.360 nan 0.000 0.439 216 S N 1.249 117.013 115.700 0.106 0.000 2.521 216 S HA 0.663 5.133 4.470 -0.000 0.000 0.295 216 S C -1.318 173.327 174.600 0.075 0.000 1.098 216 S CA -0.692 57.557 58.200 0.082 0.000 0.999 216 S CB 1.903 65.142 63.200 0.066 0.000 1.034 216 S HN 0.399 nan 8.310 nan 0.000 0.483 217 S N 1.544 117.275 115.700 0.051 0.000 2.547 217 S HA 0.697 5.167 4.470 -0.000 0.000 0.281 217 S C -1.208 173.344 174.600 -0.081 0.000 1.118 217 S CA -0.650 57.549 58.200 -0.002 0.000 0.947 217 S CB 1.671 64.947 63.200 0.127 0.000 1.053 217 S HN 0.474 nan 8.310 nan 0.000 0.482 218 V N 2.067 121.870 119.914 -0.184 0.000 2.569 218 V HA 0.720 4.840 4.120 -0.000 0.000 0.301 218 V C -0.139 175.782 176.094 -0.288 0.000 1.044 218 V CA -0.769 61.422 62.300 -0.182 0.000 0.874 218 V CB 1.588 33.341 31.823 -0.116 0.000 1.002 218 V HN 1.022 nan 8.190 nan 0.000 0.424 219 A N 6.165 128.730 122.820 -0.424 0.000 2.331 219 A HA 0.963 5.282 4.320 -0.000 0.000 0.283 219 A C 0.134 177.488 177.584 -0.382 0.000 1.142 219 A CA -0.337 51.352 52.037 -0.579 0.000 0.812 219 A CB 0.592 18.666 19.000 -1.543 0.000 1.074 219 A HN 1.052 nan 8.150 nan 0.000 0.497 220 R N 0.653 121.018 120.500 -0.226 0.000 2.826 220 R HA 0.611 4.951 4.340 -0.000 0.000 0.269 220 R C -1.709 174.571 176.300 -0.034 0.000 1.031 220 R CA -0.845 55.155 56.100 -0.166 0.000 0.900 220 R CB 0.532 30.803 30.300 -0.049 0.000 1.318 220 R HN 0.449 nan 8.270 nan 0.000 0.447 221 Y N -0.404 120.018 120.300 0.203 0.000 2.596 221 Y HA 0.498 5.048 4.550 -0.000 0.000 0.326 221 Y C 0.403 176.468 175.900 0.275 0.000 1.167 221 Y CA -1.376 56.915 58.100 0.318 0.000 1.246 221 Y CB 1.065 39.649 38.460 0.206 0.000 1.347 221 Y HN 0.671 nan 8.280 nan 0.000 0.515 222 C N 2.241 121.842 119.300 0.501 0.000 2.648 222 C HA 0.146 4.606 4.460 -0.000 0.000 0.419 222 C C 0.867 175.946 174.990 0.147 0.000 1.352 222 C CA -0.036 59.088 59.018 0.178 0.000 1.816 222 C CB -1.173 26.670 27.740 0.170 0.000 2.598 222 C HN 0.943 nan 8.230 nan 0.000 0.598 223 Q N 2.747 122.584 119.800 0.062 0.000 2.149 223 Q HA 0.123 4.463 4.340 -0.000 0.000 0.221 223 Q C 0.861 176.876 176.000 0.025 0.000 0.807 223 Q CA 0.555 56.393 55.803 0.059 0.000 1.000 223 Q CB 0.018 28.787 28.738 0.052 0.000 1.157 223 Q HN 0.840 nan 8.270 nan 0.000 0.487 224 T N -3.133 111.425 114.554 0.007 0.000 2.969 224 T HA 0.282 4.632 4.350 -0.000 0.000 0.250 224 T C 0.580 175.282 174.700 0.002 0.000 1.021 224 T CA -0.100 61.998 62.100 -0.003 0.000 1.003 224 T CB 0.088 68.942 68.868 -0.022 0.000 1.040 224 T HN 0.250 nan 8.240 nan 0.000 0.492 225 C N 3.883 123.189 119.300 0.010 0.000 2.264 225 C HA 0.649 5.109 4.460 -0.000 0.000 0.322 225 C C -2.073 172.929 174.990 0.021 0.000 1.210 225 C CA -1.716 57.309 59.018 0.013 0.000 1.539 225 C CB 0.106 27.853 27.740 0.012 0.000 2.167 225 C HN 0.464 nan 8.230 nan 0.000 0.463 226 P HA 0.206 nan 4.420 nan 0.000 0.269 226 P C -0.290 177.014 177.300 0.007 0.000 1.217 226 P CA 0.179 63.284 63.100 0.008 0.000 0.783 226 P CB 0.529 32.229 31.700 0.001 0.000 0.898 227 S N 0.570 116.268 115.700 -0.003 0.000 2.454 227 S HA 0.309 4.779 4.470 -0.000 0.000 0.306 227 S C 0.798 175.373 174.600 -0.041 0.000 1.100 227 S CA -0.639 57.554 58.200 -0.011 0.000 1.087 227 S CB 0.994 64.192 63.200 -0.004 0.000 1.019 227 S HN 0.271 nan 8.310 nan 0.000 0.480 228 K N 3.494 123.869 120.400 -0.042 0.000 2.366 228 K HA 0.300 4.620 4.320 -0.000 0.000 0.198 228 K C 1.041 177.583 176.600 -0.098 0.000 1.044 228 K CA 1.139 57.394 56.287 -0.053 0.000 0.973 228 K CB -0.165 32.314 32.500 -0.035 0.000 0.767 228 K HN 0.734 nan 8.250 nan 0.000 0.475 229 L N -1.552 119.574 121.223 -0.162 0.000 2.693 229 L HA 0.301 4.640 4.340 -0.000 0.000 0.235 229 L C 0.932 177.541 176.870 -0.435 0.000 1.127 229 L CA 0.241 54.886 54.840 -0.324 0.000 0.914 229 L CB 0.283 42.060 42.059 -0.470 0.000 1.193 229 L HN 0.344 nan 8.230 nan 0.000 0.502 230 G N -0.296 108.354 108.800 -0.251 0.000 2.148 230 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 230 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 230 G C 0.229 175.045 174.900 -0.140 0.000 0.981 230 G CA -0.053 44.943 45.100 -0.175 0.000 0.670 230 G HN 0.386 nan 8.290 nan 0.000 0.528 231 H N 0.483 119.522 119.070 -0.052 0.000 2.607 231 H HA 0.280 4.836 4.556 -0.000 0.000 0.367 231 H C 1.214 176.479 175.328 -0.105 0.000 1.181 231 H CA 0.094 56.097 56.048 -0.075 0.000 1.402 231 H CB 0.333 30.058 29.762 -0.062 0.000 1.474 231 H HN 0.502 nan 8.280 nan 0.000 0.596 232 N N 0.000 118.672 118.700 -0.046 0.000 1.763 232 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 232 N CA 0.000 52.899 53.050 -0.252 0.000 0.885 232 N CB 0.000 37.985 38.487 -0.837 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667