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 1r28_1_A DATA FIRST_RESID 7 DATA SEQUENCE SQIQFTRHAS DVLLNLNRLR SRDILTDVVI VVSREQFRAH KTVLMACSGL DATA SEQUENCE FYSIFTDQLK RNLSVINLDP EINPEGFNIL LDFMYTSRLN LREGNIMAVM DATA SEQUENCE ATAMYLQMEH VVDTCRKFIK AS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.611 174.600 0.018 0.000 1.055 7 S CA 0.000 58.207 58.200 0.012 0.000 1.107 7 S CB 0.000 63.205 63.200 0.008 0.000 0.593 8 Q N 1.279 121.090 119.800 0.019 0.000 2.381 8 Q HA 0.580 4.926 4.340 0.010 0.000 0.263 8 Q C -1.962 174.061 176.000 0.037 0.000 1.030 8 Q CA -0.465 55.355 55.803 0.029 0.000 0.772 8 Q CB 0.967 29.719 28.738 0.023 0.000 1.232 8 Q HN 0.430 nan 8.270 nan 0.000 0.476 9 I N 2.970 123.582 120.570 0.070 0.000 2.354 9 I HA 0.212 4.387 4.170 0.010 0.000 0.292 9 I C -0.092 176.119 176.117 0.157 0.000 0.989 9 I CA -0.256 61.088 61.300 0.074 0.000 1.188 9 I CB 1.715 39.770 38.000 0.091 0.000 1.342 9 I HN 0.417 nan 8.210 nan 0.000 0.457 10 Q N 5.123 124.968 119.800 0.075 0.000 2.314 10 Q HA 0.389 4.735 4.340 0.010 0.000 0.259 10 Q C -1.399 174.660 176.000 0.098 0.000 0.951 10 Q CA -0.554 55.328 55.803 0.132 0.000 0.909 10 Q CB 1.535 30.308 28.738 0.059 0.000 1.236 10 Q HN 0.344 nan 8.270 nan 0.000 0.444 11 F N 1.674 121.622 119.950 -0.004 0.000 2.335 11 F HA 0.095 4.627 4.527 0.009 0.000 0.365 11 F C 1.781 177.617 175.800 0.059 0.000 1.122 11 F CA -0.404 57.611 58.000 0.024 0.000 1.151 11 F CB 0.911 39.921 39.000 0.017 0.000 1.282 11 F HN 0.484 nan 8.300 nan 0.000 0.513 12 T N -0.543 114.082 114.554 0.118 0.000 2.881 12 T HA -0.179 4.177 4.350 0.010 0.000 0.270 12 T C 1.926 176.689 174.700 0.106 0.000 1.068 12 T CA 1.199 63.353 62.100 0.090 0.000 1.131 12 T CB -0.068 68.820 68.868 0.033 0.000 0.871 12 T HN 0.421 nan 8.240 nan 0.000 0.479 13 R N -0.536 120.044 120.500 0.133 0.000 2.280 13 R HA 0.265 4.611 4.340 0.010 0.000 0.195 13 R C 2.343 178.720 176.300 0.128 0.000 0.935 13 R CA 0.217 56.382 56.100 0.108 0.000 1.033 13 R CB -0.527 29.828 30.300 0.092 0.000 0.964 13 R HN 0.606 nan 8.270 nan 0.000 0.489 14 H N 0.504 119.643 119.070 0.116 0.000 2.289 14 H HA -0.199 4.363 4.556 0.009 0.000 0.296 14 H C 1.694 177.034 175.328 0.019 0.000 1.091 14 H CA 2.099 58.189 56.048 0.069 0.000 1.274 14 H CB 0.209 30.010 29.762 0.065 0.000 1.364 14 H HN 0.270 nan 8.280 nan 0.000 0.490 15 A N 0.542 123.322 122.820 -0.067 0.000 1.883 15 A HA -0.221 4.105 4.320 0.010 0.000 0.217 15 A C 2.775 180.272 177.584 -0.145 0.000 1.186 15 A CA 2.556 54.512 52.037 -0.136 0.000 0.624 15 A CB -0.906 18.077 19.000 -0.028 0.000 0.822 15 A HN 0.693 nan 8.150 nan 0.000 0.444 16 S N -0.007 115.645 115.700 -0.079 0.000 2.402 16 S HA -0.153 4.323 4.470 0.010 0.000 0.229 16 S C 1.394 175.946 174.600 -0.082 0.000 1.021 16 S CA 1.265 59.424 58.200 -0.068 0.000 0.974 16 S CB -0.456 62.728 63.200 -0.027 0.000 0.800 16 S HN 0.528 nan 8.310 nan 0.000 0.484 17 D N 1.701 122.044 120.400 -0.096 0.000 2.117 17 D HA -0.016 4.630 4.640 0.010 0.000 0.198 17 D C 2.144 178.364 176.300 -0.134 0.000 0.982 17 D CA 0.860 54.807 54.000 -0.088 0.000 0.828 17 D CB -0.569 40.194 40.800 -0.061 0.000 0.967 17 D HN 0.288 nan 8.370 nan 0.000 0.464 18 V N 1.066 120.834 119.914 -0.244 0.000 2.287 18 V HA -0.230 3.896 4.120 0.010 0.000 0.248 18 V C 2.509 178.514 176.094 -0.148 0.000 1.053 18 V CA 1.177 63.337 62.300 -0.233 0.000 1.027 18 V CB -0.421 31.204 31.823 -0.330 0.000 0.646 18 V HN 0.137 nan 8.190 nan 0.000 0.447 19 L N -0.458 120.682 121.223 -0.139 0.000 2.046 19 L HA -0.131 4.215 4.340 0.010 0.000 0.208 19 L C 2.208 179.051 176.870 -0.044 0.000 1.077 19 L CA 1.869 56.644 54.840 -0.109 0.000 0.747 19 L CB -0.674 41.311 42.059 -0.124 0.000 0.896 19 L HN 0.328 nan 8.230 nan 0.000 0.432 20 L N -0.029 121.168 121.223 -0.043 0.000 1.990 20 L HA -0.258 4.088 4.340 0.010 0.000 0.213 20 L C 2.213 179.082 176.870 -0.001 0.000 1.072 20 L CA 1.964 56.797 54.840 -0.012 0.000 0.755 20 L CB -1.088 40.961 42.059 -0.018 0.000 0.889 20 L HN 0.362 nan 8.230 nan 0.000 0.432 21 N N -0.334 118.350 118.700 -0.026 0.000 2.166 21 N HA -0.158 4.588 4.740 0.010 0.000 0.186 21 N C 1.944 177.448 175.510 -0.011 0.000 1.019 21 N CA 1.661 54.698 53.050 -0.022 0.000 0.856 21 N CB -0.409 38.052 38.487 -0.042 0.000 0.993 21 N HN 0.411 nan 8.380 nan 0.000 0.426 22 L N 0.799 122.014 121.223 -0.014 0.000 2.083 22 L HA -0.107 4.239 4.340 0.010 0.000 0.209 22 L C 2.152 179.127 176.870 0.175 0.000 1.083 22 L CA 0.872 55.716 54.840 0.006 0.000 0.752 22 L CB -0.369 41.663 42.059 -0.043 0.000 0.899 22 L HN 0.305 nan 8.230 nan 0.000 0.433 23 N N 0.128 118.948 118.700 0.201 0.000 2.270 23 N HA -0.148 4.598 4.740 0.010 0.000 0.181 23 N C 1.965 177.494 175.510 0.033 0.000 1.016 23 N CA 0.609 53.755 53.050 0.161 0.000 0.870 23 N CB 0.198 38.773 38.487 0.147 0.000 0.979 23 N HN 0.312 nan 8.380 nan 0.000 0.431 24 R N 0.569 121.090 120.500 0.034 0.000 2.092 24 R HA -0.025 4.321 4.340 0.010 0.000 0.231 24 R C 2.340 178.654 176.300 0.022 0.000 1.119 24 R CA 0.629 56.738 56.100 0.014 0.000 0.970 24 R CB -0.308 29.997 30.300 0.009 0.000 0.864 24 R HN 0.286 nan 8.270 nan 0.000 0.440 25 L N 0.317 121.568 121.223 0.047 0.000 2.079 25 L HA -0.187 4.159 4.340 0.010 0.000 0.210 25 L C 2.827 179.777 176.870 0.132 0.000 1.081 25 L CA 1.368 56.260 54.840 0.085 0.000 0.752 25 L CB -0.398 41.703 42.059 0.070 0.000 0.896 25 L HN 0.197 nan 8.230 nan 0.000 0.433 26 R N -0.136 120.441 120.500 0.130 0.000 2.066 26 R HA -0.140 4.206 4.340 0.010 0.000 0.232 26 R C 2.478 178.727 176.300 -0.085 0.000 1.131 26 R CA 1.716 57.793 56.100 -0.038 0.000 0.955 26 R CB -0.087 29.992 30.300 -0.368 0.000 0.851 26 R HN 0.217 nan 8.270 nan 0.000 0.432 27 S N 0.632 116.292 115.700 -0.066 0.000 2.374 27 S HA -0.150 4.326 4.470 0.010 0.000 0.227 27 S C 1.619 176.198 174.600 -0.034 0.000 1.037 27 S CA 1.519 59.689 58.200 -0.050 0.000 1.024 27 S CB -0.222 62.960 63.200 -0.030 0.000 0.861 27 S HN 0.432 nan 8.310 nan 0.000 0.456 28 R N 0.753 121.243 120.500 -0.017 0.000 2.334 28 R HA 0.140 4.486 4.340 0.010 0.000 0.220 28 R C -0.142 176.150 176.300 -0.014 0.000 0.917 28 R CA 0.327 56.420 56.100 -0.012 0.000 1.073 28 R CB -0.112 30.188 30.300 -0.001 0.000 1.056 28 R HN 0.228 nan 8.270 nan 0.000 0.506 29 D N 0.897 121.281 120.400 -0.027 0.000 2.837 29 D HA -0.187 4.459 4.640 0.010 0.000 0.230 29 D C -0.803 175.488 176.300 -0.014 0.000 1.152 29 D CA 0.604 54.577 54.000 -0.045 0.000 0.736 29 D CB -0.923 39.846 40.800 -0.051 0.000 1.084 29 D HN 0.289 nan 8.370 nan 0.000 0.429 30 I N 0.758 121.350 120.570 0.037 0.000 2.352 30 I HA 0.152 4.328 4.170 0.010 0.000 0.290 30 I C 1.552 177.754 176.117 0.142 0.000 1.036 30 I CA -0.497 60.840 61.300 0.062 0.000 1.336 30 I CB 0.684 38.717 38.000 0.055 0.000 1.407 30 I HN 0.184 nan 8.210 nan 0.000 0.497 31 L N 3.821 125.095 121.223 0.084 0.000 4.429 31 L HA -0.215 4.131 4.340 0.010 0.000 0.422 31 L C 0.652 177.577 176.870 0.091 0.000 1.149 31 L CA 0.342 55.245 54.840 0.105 0.000 0.972 31 L CB -2.096 40.044 42.059 0.134 0.000 2.059 31 L HN 0.816 nan 8.230 nan 0.000 0.870 32 T N -2.477 112.023 114.554 -0.090 0.000 2.916 32 T HA 0.345 4.701 4.350 0.010 0.000 0.303 32 T C 0.635 175.249 174.700 -0.144 0.000 1.025 32 T CA 0.129 62.034 62.100 -0.326 0.000 1.142 32 T CB 1.188 69.852 68.868 -0.340 0.000 0.947 32 T HN 0.341 nan 8.240 nan 0.000 0.544 33 D N 0.414 120.728 120.400 -0.143 0.000 2.599 33 D HA 0.396 5.042 4.640 0.010 0.000 0.249 33 D C -0.218 176.010 176.300 -0.120 0.000 1.313 33 D CA -0.494 53.443 54.000 -0.106 0.000 0.815 33 D CB 0.114 40.857 40.800 -0.096 0.000 1.077 33 D HN 0.508 nan 8.370 nan 0.000 0.492 34 V N -0.424 119.426 119.914 -0.108 0.000 3.108 34 V HA 0.412 4.538 4.120 0.010 0.000 0.287 34 V C -1.831 174.255 176.094 -0.013 0.000 1.436 34 V CA -0.794 61.472 62.300 -0.058 0.000 1.001 34 V CB 2.430 34.200 31.823 -0.089 0.000 1.141 34 V HN -0.069 nan 8.190 nan 0.000 0.443 35 V N 6.632 126.566 119.914 0.033 0.000 2.378 35 V HA 0.540 4.666 4.120 0.010 0.000 0.288 35 V C -0.383 175.772 176.094 0.102 0.000 1.016 35 V CA -0.615 61.721 62.300 0.060 0.000 0.840 35 V CB 1.660 33.505 31.823 0.036 0.000 0.994 35 V HN 0.624 nan 8.190 nan 0.000 0.431 36 I N 6.059 126.720 120.570 0.150 0.000 2.325 36 I HA 0.337 4.513 4.170 0.010 0.000 0.291 36 I C 0.097 176.305 176.117 0.152 0.000 1.019 36 I CA -0.207 61.168 61.300 0.124 0.000 1.302 36 I CB 1.372 39.420 38.000 0.080 0.000 1.401 36 I HN 0.213 nan 8.210 nan 0.000 0.485 37 V N 7.635 127.595 119.914 0.077 0.000 2.417 37 V HA 0.500 4.626 4.120 0.010 0.000 0.291 37 V C -0.009 176.104 176.094 0.031 0.000 1.024 37 V CA -0.626 61.725 62.300 0.086 0.000 0.861 37 V CB 2.264 34.118 31.823 0.052 0.000 0.985 37 V HN 0.442 nan 8.190 nan 0.000 0.436 38 V N 3.064 123.034 119.914 0.093 0.000 2.524 38 V HA 0.381 4.507 4.120 0.010 0.000 0.297 38 V C 0.407 176.547 176.094 0.077 0.000 1.035 38 V CA -0.545 61.776 62.300 0.036 0.000 0.867 38 V CB 1.390 33.216 31.823 0.005 0.000 1.004 38 V HN 0.986 nan 8.190 nan 0.000 0.426 39 S N 4.141 119.857 115.700 0.027 0.000 3.581 39 S HA -0.245 4.231 4.470 0.010 0.000 0.354 39 S C 1.262 175.880 174.600 0.030 0.000 1.059 39 S CA 1.294 59.509 58.200 0.025 0.000 1.060 39 S CB -0.934 62.286 63.200 0.034 0.000 0.908 39 S HN 1.004 nan 8.310 nan 0.000 0.475 40 R N -2.189 118.327 120.500 0.026 0.000 3.884 40 R HA -0.238 4.108 4.340 0.010 0.000 0.464 40 R C 0.060 176.363 176.300 0.005 0.000 0.963 40 R CA 1.817 57.925 56.100 0.014 0.000 1.408 40 R CB -1.079 29.224 30.300 0.003 0.000 2.054 40 R HN 0.578 nan 8.270 nan 0.000 0.522 41 E N 2.534 122.750 120.200 0.027 0.000 2.316 41 E HA 0.096 4.452 4.350 0.010 0.000 0.275 41 E C -0.466 176.090 176.600 -0.074 0.000 1.029 41 E CA 0.303 56.673 56.400 -0.049 0.000 0.871 41 E CB 0.662 30.366 29.700 0.007 0.000 1.022 41 E HN 0.084 nan 8.360 nan 0.000 0.418 42 Q N 3.297 122.968 119.800 -0.215 0.000 2.257 42 Q HA 0.412 4.758 4.340 0.010 0.000 0.255 42 Q C -0.967 174.836 176.000 -0.330 0.000 0.920 42 Q CA -0.434 55.284 55.803 -0.141 0.000 0.927 42 Q CB 1.172 29.858 28.738 -0.087 0.000 1.229 42 Q HN 0.470 nan 8.270 nan 0.000 0.433 43 F N 1.519 121.505 119.950 0.060 0.000 2.496 43 F HA 0.395 4.927 4.527 0.009 0.000 0.341 43 F C 0.099 175.928 175.800 0.048 0.000 1.134 43 F CA -0.837 57.222 58.000 0.099 0.000 0.968 43 F CB 1.302 40.470 39.000 0.279 0.000 1.205 43 F HN 0.221 nan 8.300 nan 0.000 0.436 44 R N 2.397 122.970 120.500 0.120 0.000 2.357 44 R HA 0.856 5.202 4.340 0.010 0.000 0.296 44 R C -0.325 175.946 176.300 -0.049 0.000 1.052 44 R CA -0.483 55.620 56.100 0.005 0.000 0.988 44 R CB 1.335 31.595 30.300 -0.066 0.000 1.025 44 R HN 0.772 nan 8.270 nan 0.000 0.469 45 A N 1.962 124.716 122.820 -0.111 0.000 2.515 45 A HA 0.448 4.774 4.320 0.010 0.000 0.299 45 A C -1.503 175.911 177.584 -0.283 0.000 1.179 45 A CA -0.871 51.075 52.037 -0.152 0.000 0.656 45 A CB 1.374 20.425 19.000 0.086 0.000 1.306 45 A HN 0.738 nan 8.150 nan 0.000 0.459 46 H N 0.952 120.085 119.070 0.105 0.000 2.511 46 H HA 0.295 4.857 4.556 0.010 0.000 0.328 46 H C 0.228 175.497 175.328 -0.097 0.000 1.044 46 H CA -0.447 55.603 56.048 0.004 0.000 1.212 46 H CB 1.702 31.503 29.762 0.065 0.000 1.428 46 H HN 0.730 nan 8.280 nan 0.000 0.483 47 K N 1.012 121.302 120.400 -0.182 0.000 2.089 47 K HA -0.178 4.148 4.320 0.010 0.000 0.210 47 K C 1.914 178.418 176.600 -0.161 0.000 1.048 47 K CA 2.271 58.291 56.287 -0.445 0.000 0.926 47 K CB -0.013 31.934 32.500 -0.922 0.000 0.714 47 K HN 0.637 nan 8.250 nan 0.000 0.448 48 T N -1.051 113.451 114.554 -0.085 0.000 2.788 48 T HA -0.093 4.262 4.350 0.010 0.000 0.268 48 T C 2.064 176.755 174.700 -0.015 0.000 1.044 48 T CA 1.185 63.267 62.100 -0.030 0.000 1.139 48 T CB -0.535 68.308 68.868 -0.042 0.000 0.867 48 T HN -0.059 nan 8.240 nan 0.000 0.454 49 V N 1.784 121.670 119.914 -0.047 0.000 2.358 49 V HA -0.032 4.094 4.120 0.010 0.000 0.246 49 V C 2.789 178.837 176.094 -0.076 0.000 1.047 49 V CA 1.331 63.535 62.300 -0.160 0.000 1.035 49 V CB -0.772 30.812 31.823 -0.397 0.000 0.658 49 V HN 0.457 nan 8.190 nan 0.000 0.452 50 L N -1.017 120.206 121.223 -0.001 0.000 2.042 50 L HA -0.260 4.085 4.340 0.010 0.000 0.210 50 L C 2.544 179.586 176.870 0.285 0.000 1.076 50 L CA 1.902 56.783 54.840 0.069 0.000 0.749 50 L CB -0.554 41.405 42.059 -0.167 0.000 0.893 50 L HN 0.333 nan 8.230 nan 0.000 0.432 51 M N -0.634 119.135 119.600 0.283 0.000 2.175 51 M HA -0.122 4.364 4.480 0.010 0.000 0.264 51 M C 2.398 178.880 176.300 0.303 0.000 1.063 51 M CA 1.669 57.180 55.300 0.351 0.000 1.119 51 M CB -0.427 32.328 32.600 0.259 0.000 1.377 51 M HN 0.276 nan 8.290 nan 0.000 0.415 52 A N -1.037 121.878 122.820 0.159 0.000 2.121 52 A HA -0.107 4.219 4.320 0.010 0.000 0.218 52 A C 1.943 179.550 177.584 0.038 0.000 1.154 52 A CA 1.148 53.233 52.037 0.079 0.000 0.679 52 A CB -0.665 18.329 19.000 -0.011 0.000 0.795 52 A HN 0.638 nan 8.150 nan 0.000 0.458 53 C N -1.819 117.524 119.300 0.071 0.000 3.364 53 C HA 0.433 4.899 4.460 0.010 0.000 0.340 53 C C 1.099 176.170 174.990 0.134 0.000 1.336 53 C CA 0.255 59.311 59.018 0.062 0.000 1.778 53 C CB -0.540 27.210 27.740 0.016 0.000 2.398 53 C HN 0.470 nan 8.230 nan 0.000 0.667 54 S N 0.049 115.873 115.700 0.206 0.000 2.557 54 S HA 0.537 5.012 4.470 0.010 0.000 0.291 54 S C 0.914 175.592 174.600 0.130 0.000 1.116 54 S CA 0.400 58.702 58.200 0.170 0.000 0.992 54 S CB 1.343 64.690 63.200 0.246 0.000 1.028 54 S HN 0.398 nan 8.310 nan 0.000 0.484 55 G N 3.349 112.168 108.800 0.032 0.000 2.422 55 G HA2 -0.126 3.840 3.960 0.010 0.000 0.218 55 G HA3 -0.126 3.840 3.960 0.010 0.000 0.218 55 G C 1.187 176.081 174.900 -0.010 0.000 1.146 55 G CA 1.072 46.183 45.100 0.019 0.000 0.769 55 G HN 0.658 nan 8.290 nan 0.000 0.547 56 L N -0.107 121.013 121.223 -0.172 0.000 1.988 56 L HA 0.175 4.521 4.340 0.010 0.000 0.207 56 L C 2.609 179.308 176.870 -0.285 0.000 1.071 56 L CA 1.590 56.226 54.840 -0.339 0.000 0.744 56 L CB -0.808 40.854 42.059 -0.660 0.000 0.893 56 L HN 0.270 nan 8.230 nan 0.000 0.433 57 F N -2.002 117.889 119.950 -0.098 0.000 2.202 57 F HA -0.283 4.249 4.527 0.009 0.000 0.301 57 F C 2.351 178.101 175.800 -0.085 0.000 1.082 57 F CA 1.373 59.265 58.000 -0.180 0.000 1.313 57 F CB -0.497 38.537 39.000 0.057 0.000 1.024 57 F HN 0.187 nan 8.300 nan 0.000 0.495 58 Y N 0.529 120.907 120.300 0.128 0.000 2.181 58 Y HA -0.268 4.287 4.550 0.009 0.000 0.288 58 Y C 2.547 178.476 175.900 0.048 0.000 1.146 58 Y CA 1.805 59.972 58.100 0.112 0.000 1.164 58 Y CB -0.490 38.008 38.460 0.063 0.000 0.982 58 Y HN -0.109 nan 8.280 nan 0.000 0.515 59 S N 0.232 115.990 115.700 0.096 0.000 2.371 59 S HA -0.136 4.340 4.470 0.010 0.000 0.224 59 S C 2.005 176.548 174.600 -0.095 0.000 1.029 59 S CA 1.451 59.659 58.200 0.013 0.000 0.978 59 S CB -0.398 62.797 63.200 -0.008 0.000 0.833 59 S HN 0.443 nan 8.310 nan 0.000 0.466 60 I N 0.499 120.951 120.570 -0.196 0.000 2.142 60 I HA -0.201 3.975 4.170 0.010 0.000 0.240 60 I C 1.685 177.671 176.117 -0.218 0.000 1.078 60 I CA 1.614 62.733 61.300 -0.301 0.000 1.343 60 I CB -0.400 37.265 38.000 -0.559 0.000 1.046 60 I HN 0.262 nan 8.210 nan 0.000 0.405 61 F N -0.200 119.747 119.950 -0.004 0.000 2.661 61 F HA -0.074 4.458 4.527 0.009 0.000 0.298 61 F C 2.388 178.112 175.800 -0.126 0.000 1.137 61 F CA 0.400 58.367 58.000 -0.054 0.000 1.454 61 F CB -0.337 38.634 39.000 -0.047 0.000 1.103 61 F HN -0.021 nan 8.300 nan 0.000 0.577 62 T N -1.625 112.897 114.554 -0.053 0.000 3.067 62 T HA -0.095 4.261 4.350 0.010 0.000 0.257 62 T C 0.442 175.124 174.700 -0.030 0.000 1.105 62 T CA 0.315 62.345 62.100 -0.118 0.000 1.104 62 T CB -0.303 68.406 68.868 -0.264 0.000 0.925 62 T HN 0.003 nan 8.240 nan 0.000 0.498 63 D N 1.844 122.238 120.400 -0.011 0.000 2.346 63 D HA 0.028 4.674 4.640 0.010 0.000 0.260 63 D C 1.321 177.636 176.300 0.024 0.000 1.252 63 D CA -0.026 53.976 54.000 0.003 0.000 0.895 63 D CB 0.737 41.531 40.800 -0.009 0.000 1.097 63 D HN -0.020 nan 8.370 nan 0.000 0.489 64 Q N 3.001 122.813 119.800 0.019 0.000 2.133 64 Q HA -0.197 4.149 4.340 0.010 0.000 0.208 64 Q C 1.794 177.812 176.000 0.030 0.000 0.991 64 Q CA 0.940 56.757 55.803 0.023 0.000 0.867 64 Q CB -0.345 28.402 28.738 0.015 0.000 0.911 64 Q HN 0.601 nan 8.270 nan 0.000 0.417 65 L N 0.859 122.097 121.223 0.025 0.000 2.127 65 L HA -0.184 4.162 4.340 0.010 0.000 0.211 65 L C 1.563 178.457 176.870 0.041 0.000 1.089 65 L CA 1.937 56.793 54.840 0.026 0.000 0.757 65 L CB -0.084 41.986 42.059 0.018 0.000 0.899 65 L HN 0.069 nan 8.230 nan 0.000 0.434 66 K N -1.705 118.728 120.400 0.055 0.000 2.360 66 K HA 0.092 4.418 4.320 0.010 0.000 0.196 66 K C 1.934 178.638 176.600 0.173 0.000 1.049 66 K CA 0.054 56.396 56.287 0.092 0.000 1.049 66 K CB 0.255 32.792 32.500 0.062 0.000 0.881 66 K HN 0.144 nan 8.250 nan 0.000 0.542 67 R N 1.603 122.193 120.500 0.151 0.000 2.133 67 R HA -0.136 4.210 4.340 0.010 0.000 0.247 67 R C 1.078 177.437 176.300 0.097 0.000 1.151 67 R CA 1.560 57.760 56.100 0.166 0.000 0.971 67 R CB -0.015 30.331 30.300 0.076 0.000 0.866 67 R HN 0.116 nan 8.270 nan 0.000 0.447 68 N N 0.179 118.920 118.700 0.069 0.000 2.230 68 N HA 0.074 4.820 4.740 0.010 0.000 0.202 68 N C -0.422 175.114 175.510 0.042 0.000 1.119 68 N CA -0.015 53.053 53.050 0.030 0.000 0.851 68 N CB 0.402 38.898 38.487 0.015 0.000 0.990 68 N HN 0.171 nan 8.380 nan 0.000 0.497 69 L N 1.107 122.385 121.223 0.091 0.000 2.456 69 L HA 0.023 4.369 4.340 0.010 0.000 0.272 69 L C 1.662 178.577 176.870 0.075 0.000 1.189 69 L CA -0.021 54.874 54.840 0.091 0.000 0.846 69 L CB 0.849 42.986 42.059 0.131 0.000 1.111 69 L HN 0.093 nan 8.230 nan 0.000 0.475 70 S N 0.891 116.619 115.700 0.047 0.000 2.517 70 S HA 0.179 4.655 4.470 0.010 0.000 0.214 70 S C 0.233 174.860 174.600 0.045 0.000 0.991 70 S CA -0.396 57.818 58.200 0.022 0.000 0.906 70 S CB 0.352 63.555 63.200 0.004 0.000 0.789 70 S HN 0.287 nan 8.310 nan 0.000 0.513 71 V N 2.465 122.422 119.914 0.071 0.000 2.709 71 V HA 0.547 4.673 4.120 0.010 0.000 0.308 71 V C -1.112 175.049 176.094 0.111 0.000 1.062 71 V CA -0.793 61.553 62.300 0.078 0.000 0.901 71 V CB 1.910 33.763 31.823 0.051 0.000 1.003 71 V HN 0.347 nan 8.190 nan 0.000 0.425 72 I N 4.110 124.757 120.570 0.129 0.000 2.468 72 I HA 0.403 4.579 4.170 0.010 0.000 0.285 72 I C -0.443 175.730 176.117 0.094 0.000 1.039 72 I CA -0.477 60.904 61.300 0.135 0.000 1.074 72 I CB 2.027 40.156 38.000 0.216 0.000 1.228 72 I HN 0.600 nan 8.210 nan 0.000 0.436 73 N N 7.037 125.774 118.700 0.063 0.000 2.434 73 N HA 0.470 5.216 4.740 0.010 0.000 0.272 73 N C -0.266 175.264 175.510 0.034 0.000 1.040 73 N CA -0.454 52.617 53.050 0.036 0.000 0.956 73 N CB 2.332 40.834 38.487 0.025 0.000 1.108 73 N HN 0.423 nan 8.380 nan 0.000 0.481 74 L N 0.882 122.104 121.223 -0.001 0.000 2.454 74 L HA 0.251 4.596 4.340 0.010 0.000 0.256 74 L C 0.648 177.495 176.870 -0.038 0.000 1.136 74 L CA -0.759 54.090 54.840 0.016 0.000 0.804 74 L CB 0.492 42.503 42.059 -0.079 0.000 1.181 74 L HN 0.295 nan 8.230 nan 0.000 0.469 75 D N 1.694 122.046 120.400 -0.080 0.000 2.399 75 D HA 0.033 4.679 4.640 0.010 0.000 0.241 75 D C -1.358 174.843 176.300 -0.165 0.000 1.133 75 D CA -1.104 52.826 54.000 -0.117 0.000 0.890 75 D CB 0.903 41.633 40.800 -0.118 0.000 1.201 75 D HN 0.312 nan 8.370 nan 0.000 0.432 76 P HA -0.212 nan 4.420 nan 0.000 0.218 76 P C 0.956 178.198 177.300 -0.096 0.000 1.146 76 P CA 1.283 64.337 63.100 -0.077 0.000 0.820 76 P CB 0.140 31.813 31.700 -0.045 0.000 0.778 77 E N -0.875 119.246 120.200 -0.132 0.000 2.482 77 E HA -0.024 4.332 4.350 0.010 0.000 0.196 77 E C 0.502 177.003 176.600 -0.165 0.000 1.047 77 E CA 0.068 56.392 56.400 -0.128 0.000 0.869 77 E CB -0.198 29.428 29.700 -0.123 0.000 0.836 77 E HN 0.127 nan 8.360 nan 0.000 0.520 78 I N 4.285 124.713 120.570 -0.236 0.000 2.371 78 I HA 0.075 4.251 4.170 0.010 0.000 0.290 78 I C 0.218 176.279 176.117 -0.092 0.000 1.028 78 I CA -0.660 60.503 61.300 -0.228 0.000 1.345 78 I CB 0.293 38.061 38.000 -0.388 0.000 1.407 78 I HN 0.188 nan 8.210 nan 0.000 0.501 79 N N 7.646 126.330 118.700 -0.028 0.000 2.487 79 N HA 0.336 5.082 4.740 0.010 0.000 0.292 79 N C -2.440 173.131 175.510 0.102 0.000 1.108 79 N CA -1.522 51.546 53.050 0.030 0.000 0.956 79 N CB 1.637 40.143 38.487 0.031 0.000 1.176 79 N HN 0.135 nan 8.380 nan 0.000 0.484 80 P HA -0.256 nan 4.420 nan 0.000 0.213 80 P C 1.369 178.865 177.300 0.326 0.000 1.176 80 P CA 2.118 65.407 63.100 0.315 0.000 0.919 80 P CB 0.085 31.948 31.700 0.271 0.000 0.791 81 E N -0.584 119.742 120.200 0.211 0.000 2.085 81 E HA -0.161 4.195 4.350 0.010 0.000 0.194 81 E C 2.282 178.944 176.600 0.105 0.000 0.994 81 E CA 1.718 58.215 56.400 0.161 0.000 0.801 81 E CB -1.662 28.099 29.700 0.101 0.000 0.743 81 E HN 0.193 nan 8.360 nan 0.000 0.453 82 G N 0.865 109.717 108.800 0.086 0.000 2.446 82 G HA2 -0.314 3.652 3.960 0.010 0.000 0.217 82 G HA3 -0.314 3.652 3.960 0.010 0.000 0.217 82 G C 1.356 176.279 174.900 0.038 0.000 1.168 82 G CA 0.901 46.030 45.100 0.048 0.000 0.771 82 G HN 0.359 nan 8.290 nan 0.000 0.551 83 F N 2.090 121.999 119.950 -0.068 0.000 2.134 83 F HA -0.101 4.434 4.527 0.012 0.000 0.299 83 F C 2.335 178.006 175.800 -0.215 0.000 1.097 83 F CA 1.718 59.627 58.000 -0.152 0.000 1.264 83 F CB -0.411 38.421 39.000 -0.280 0.000 1.001 83 F HN 0.237 nan 8.300 nan 0.000 0.479 84 N N 0.594 119.164 118.700 -0.216 0.000 2.104 84 N HA -0.203 4.543 4.740 0.010 0.000 0.190 84 N C 1.833 177.284 175.510 -0.098 0.000 1.024 84 N CA 1.914 54.900 53.050 -0.107 0.000 0.853 84 N CB -0.310 38.351 38.487 0.290 0.000 1.008 84 N HN 0.254 nan 8.380 nan 0.000 0.424 85 I N 0.614 121.148 120.570 -0.059 0.000 2.208 85 I HA -0.240 3.936 4.170 0.010 0.000 0.245 85 I C 2.020 178.112 176.117 -0.042 0.000 1.097 85 I CA 1.086 62.365 61.300 -0.035 0.000 1.363 85 I CB -1.106 36.867 38.000 -0.044 0.000 1.051 85 I HN 0.299 nan 8.210 nan 0.000 0.413 86 L N -0.451 120.693 121.223 -0.132 0.000 2.109 86 L HA -0.185 4.161 4.340 0.010 0.000 0.207 86 L C 2.541 179.360 176.870 -0.084 0.000 1.086 86 L CA 0.556 55.350 54.840 -0.076 0.000 0.760 86 L CB -0.536 41.444 42.059 -0.133 0.000 0.910 86 L HN 0.208 nan 8.230 nan 0.000 0.437 87 L N -0.032 120.969 121.223 -0.370 0.000 2.017 87 L HA -0.229 4.117 4.340 0.010 0.000 0.208 87 L C 2.098 178.993 176.870 0.043 0.000 1.073 87 L CA 1.919 56.613 54.840 -0.243 0.000 0.745 87 L CB -0.694 41.123 42.059 -0.403 0.000 0.894 87 L HN 0.195 nan 8.230 nan 0.000 0.432 88 D N -0.918 119.501 120.400 0.032 0.000 2.117 88 D HA -0.248 4.398 4.640 0.010 0.000 0.197 88 D C 2.044 178.417 176.300 0.121 0.000 0.987 88 D CA 1.614 55.669 54.000 0.092 0.000 0.829 88 D CB -0.267 40.576 40.800 0.071 0.000 0.961 88 D HN 0.451 nan 8.370 nan 0.000 0.460 89 F N 1.287 121.233 119.950 -0.007 0.000 2.161 89 F HA -0.162 4.370 4.527 0.007 0.000 0.300 89 F C 2.279 178.080 175.800 0.002 0.000 1.089 89 F CA 1.209 59.204 58.000 -0.008 0.000 1.282 89 F CB -0.377 38.603 39.000 -0.034 0.000 1.010 89 F HN -0.158 nan 8.300 nan 0.000 0.485 90 M N -1.063 118.381 119.600 -0.260 0.000 2.080 90 M HA -0.261 4.225 4.480 0.010 0.000 0.260 90 M C 1.961 178.023 176.300 -0.397 0.000 1.068 90 M CA 1.996 57.050 55.300 -0.408 0.000 1.109 90 M CB -0.839 31.668 32.600 -0.155 0.000 1.342 90 M HN 0.176 nan 8.290 nan 0.000 0.405 91 Y N -0.483 119.710 120.300 -0.179 0.000 2.544 91 Y HA -0.057 4.498 4.550 0.008 0.000 0.286 91 Y C 2.501 178.326 175.900 -0.125 0.000 1.141 91 Y CA 1.325 59.353 58.100 -0.121 0.000 1.299 91 Y CB -0.103 38.330 38.460 -0.045 0.000 1.030 91 Y HN 0.390 nan 8.280 nan 0.000 0.543 92 T N -7.349 107.187 114.554 -0.029 0.000 2.986 92 T HA 0.213 4.569 4.350 0.010 0.000 0.264 92 T C 0.963 175.621 174.700 -0.069 0.000 0.964 92 T CA 0.507 62.591 62.100 -0.026 0.000 0.895 92 T CB -0.075 68.812 68.868 0.033 0.000 1.163 92 T HN -0.012 nan 8.240 nan 0.000 0.517 93 S N -0.059 115.518 115.700 -0.204 0.000 2.857 93 S HA -0.134 4.342 4.470 0.010 0.000 0.268 93 S C 0.202 174.927 174.600 0.207 0.000 1.297 93 S CA 0.740 58.871 58.200 -0.115 0.000 1.280 93 S CB -0.988 62.187 63.200 -0.043 0.000 1.562 93 S HN 0.650 nan 8.310 nan 0.000 0.661 94 R N 0.806 121.426 120.500 0.199 0.000 2.255 94 R HA 0.638 4.984 4.340 0.010 0.000 0.326 94 R C -0.701 175.764 176.300 0.274 0.000 0.986 94 R CA -0.376 55.846 56.100 0.204 0.000 0.847 94 R CB 0.860 31.226 30.300 0.109 0.000 1.111 94 R HN 0.212 nan 8.270 nan 0.000 0.452 95 L N 3.943 125.268 121.223 0.168 0.000 2.335 95 L HA 0.412 4.758 4.340 0.010 0.000 0.268 95 L C -0.707 176.134 176.870 -0.049 0.000 1.037 95 L CA -0.417 54.430 54.840 0.013 0.000 0.895 95 L CB 0.739 42.671 42.059 -0.211 0.000 1.266 95 L HN 0.492 nan 8.230 nan 0.000 0.439 96 N N 4.685 123.366 118.700 -0.031 0.000 2.549 96 N HA 0.165 4.911 4.740 0.010 0.000 0.267 96 N C -0.957 174.468 175.510 -0.142 0.000 1.182 96 N CA 0.114 53.131 53.050 -0.055 0.000 1.019 96 N CB -0.036 38.442 38.487 -0.015 0.000 1.380 96 N HN 0.577 nan 8.380 nan 0.000 0.505 97 L N 3.221 124.289 121.223 -0.257 0.000 2.326 97 L HA 0.478 4.824 4.340 0.010 0.000 0.278 97 L C 0.665 177.272 176.870 -0.437 0.000 1.092 97 L CA -0.504 54.015 54.840 -0.535 0.000 0.810 97 L CB 0.916 42.328 42.059 -1.078 0.000 1.153 97 L HN 0.427 nan 8.230 nan 0.000 0.439 98 R N 1.232 121.536 120.500 -0.325 0.000 2.836 98 R HA 0.258 4.603 4.340 0.010 0.000 0.269 98 R C -0.035 176.337 176.300 0.120 0.000 1.010 98 R CA -0.916 55.180 56.100 -0.006 0.000 0.930 98 R CB 1.508 31.815 30.300 0.012 0.000 1.218 98 R HN 0.348 nan 8.270 nan 0.000 0.473 99 E N 0.800 121.150 120.200 0.249 0.000 2.110 99 E HA -0.068 4.288 4.350 0.010 0.000 0.193 99 E C 1.712 178.383 176.600 0.119 0.000 0.988 99 E CA 1.874 58.413 56.400 0.231 0.000 0.804 99 E CB -0.259 29.531 29.700 0.150 0.000 0.745 99 E HN 0.825 nan 8.360 nan 0.000 0.458 100 G N 0.122 108.968 108.800 0.077 0.000 2.534 100 G HA2 -0.206 3.760 3.960 0.010 0.000 0.217 100 G HA3 -0.206 3.760 3.960 0.010 0.000 0.217 100 G C 1.138 176.055 174.900 0.028 0.000 1.128 100 G CA 0.976 46.104 45.100 0.046 0.000 0.784 100 G HN 0.396 nan 8.290 nan 0.000 0.542 101 N N -0.641 118.065 118.700 0.009 0.000 2.145 101 N HA 0.082 4.828 4.740 0.010 0.000 0.219 101 N C 1.619 177.107 175.510 -0.036 0.000 1.266 101 N CA -0.453 52.590 53.050 -0.012 0.000 0.902 101 N CB -0.140 38.332 38.487 -0.024 0.000 1.078 101 N HN 0.067 nan 8.380 nan 0.000 0.513 102 I N 1.328 121.874 120.570 -0.039 0.000 2.113 102 I HA -0.275 3.901 4.170 0.010 0.000 0.242 102 I C 1.513 177.621 176.117 -0.016 0.000 1.057 102 I CA 1.590 62.855 61.300 -0.058 0.000 1.314 102 I CB -0.298 37.749 38.000 0.077 0.000 1.022 102 I HN 0.110 nan 8.210 nan 0.000 0.408 103 M N 0.558 120.168 119.600 0.016 0.000 2.117 103 M HA -0.154 4.332 4.480 0.010 0.000 0.262 103 M C 2.480 178.782 176.300 0.003 0.000 1.065 103 M CA 1.962 57.271 55.300 0.015 0.000 1.114 103 M CB -1.948 30.665 32.600 0.021 0.000 1.361 103 M HN 0.362 nan 8.290 nan 0.000 0.408 104 A N -0.008 122.811 122.820 -0.000 0.000 1.902 104 A HA -0.084 4.241 4.320 0.010 0.000 0.217 104 A C 2.490 180.071 177.584 -0.004 0.000 1.181 104 A CA 1.892 53.929 52.037 0.001 0.000 0.623 104 A CB -1.009 17.996 19.000 0.007 0.000 0.818 104 A HN 0.304 nan 8.150 nan 0.000 0.443 105 V N -0.374 119.524 119.914 -0.027 0.000 2.427 105 V HA -0.295 3.831 4.120 0.010 0.000 0.248 105 V C 2.574 178.647 176.094 -0.035 0.000 1.051 105 V CA 2.261 64.533 62.300 -0.045 0.000 1.048 105 V CB -0.666 31.095 31.823 -0.102 0.000 0.666 105 V HN 0.722 nan 8.190 nan 0.000 0.456 106 M N 0.227 119.809 119.600 -0.030 0.000 2.086 106 M HA -0.133 4.353 4.480 0.010 0.000 0.261 106 M C 2.140 178.446 176.300 0.010 0.000 1.067 106 M CA 2.229 57.520 55.300 -0.014 0.000 1.116 106 M CB -0.288 32.310 32.600 -0.003 0.000 1.348 106 M HN 0.298 nan 8.290 nan 0.000 0.407 107 A N -0.530 122.299 122.820 0.014 0.000 1.933 107 A HA -0.130 4.196 4.320 0.010 0.000 0.218 107 A C 2.055 179.674 177.584 0.058 0.000 1.175 107 A CA 2.170 54.224 52.037 0.027 0.000 0.628 107 A CB -1.224 17.781 19.000 0.009 0.000 0.814 107 A HN 0.596 nan 8.150 nan 0.000 0.444 108 T N 0.231 114.818 114.554 0.055 0.000 2.821 108 T HA 0.052 4.408 4.350 0.010 0.000 0.267 108 T C 2.215 177.003 174.700 0.146 0.000 1.046 108 T CA 1.347 63.515 62.100 0.114 0.000 1.139 108 T CB -0.379 68.553 68.868 0.107 0.000 0.871 108 T HN 0.572 nan 8.240 nan 0.000 0.454 109 A N 1.484 124.346 122.820 0.070 0.000 1.902 109 A HA -0.028 4.298 4.320 0.010 0.000 0.217 109 A C 2.341 179.956 177.584 0.052 0.000 1.181 109 A CA 1.407 53.471 52.037 0.045 0.000 0.623 109 A CB -0.680 18.315 19.000 -0.009 0.000 0.818 109 A HN 0.432 nan 8.150 nan 0.000 0.443 110 M N -2.213 117.422 119.600 0.057 0.000 2.067 110 M HA -0.150 4.336 4.480 0.010 0.000 0.260 110 M C 2.294 178.634 176.300 0.068 0.000 1.069 110 M CA 2.185 57.516 55.300 0.051 0.000 1.117 110 M CB -0.592 32.038 32.600 0.051 0.000 1.334 110 M HN 0.616 nan 8.290 nan 0.000 0.407 111 Y N 1.213 121.495 120.300 -0.031 0.000 2.165 111 Y HA -0.197 4.359 4.550 0.009 0.000 0.286 111 Y C 1.835 177.681 175.900 -0.089 0.000 1.155 111 Y CA 1.629 59.696 58.100 -0.054 0.000 1.164 111 Y CB -0.321 38.111 38.460 -0.047 0.000 0.978 111 Y HN 0.100 nan 8.280 nan 0.000 0.513 112 L N 0.524 121.717 121.223 -0.049 0.000 2.551 112 L HA -0.126 4.220 4.340 0.010 0.000 0.228 112 L C 0.452 177.224 176.870 -0.163 0.000 1.153 112 L CA 0.972 55.692 54.840 -0.199 0.000 0.851 112 L CB -0.546 41.511 42.059 -0.002 0.000 0.959 112 L HN 0.354 nan 8.230 nan 0.000 0.451 113 Q N -0.099 119.642 119.800 -0.099 0.000 2.459 113 Q HA -0.191 4.155 4.340 0.010 0.000 0.314 113 Q C -0.210 175.782 176.000 -0.012 0.000 1.432 113 Q CA 0.549 56.316 55.803 -0.061 0.000 0.823 113 Q CB -1.284 27.397 28.738 -0.095 0.000 1.124 113 Q HN 0.446 nan 8.270 nan 0.000 0.392 114 M N 0.338 119.948 119.600 0.017 0.000 2.561 114 M HA 0.123 4.609 4.480 0.010 0.000 0.266 114 M C 0.925 177.261 176.300 0.060 0.000 1.080 114 M CA -0.278 55.051 55.300 0.048 0.000 0.993 114 M CB 0.871 33.512 32.600 0.068 0.000 1.303 114 M HN 0.158 nan 8.290 nan 0.000 0.462 115 E N 0.704 120.954 120.200 0.084 0.000 2.070 115 E HA -0.231 4.125 4.350 0.010 0.000 0.197 115 E C 1.281 177.960 176.600 0.132 0.000 1.004 115 E CA 2.250 58.710 56.400 0.101 0.000 0.805 115 E CB 0.112 29.879 29.700 0.111 0.000 0.744 115 E HN 0.599 nan 8.360 nan 0.000 0.451 116 H N -0.971 118.096 119.070 -0.006 0.000 2.352 116 H HA -0.068 4.494 4.556 0.009 0.000 0.299 116 H C 2.063 177.357 175.328 -0.057 0.000 1.097 116 H CA 1.586 57.627 56.048 -0.011 0.000 1.311 116 H CB -0.407 29.368 29.762 0.023 0.000 1.377 116 H HN 0.070 nan 8.280 nan 0.000 0.504 117 V N -0.301 119.637 119.914 0.041 0.000 2.379 117 V HA -0.183 3.943 4.120 0.010 0.000 0.245 117 V C 2.460 178.505 176.094 -0.081 0.000 1.044 117 V CA 1.235 63.457 62.300 -0.130 0.000 1.036 117 V CB -0.552 31.124 31.823 -0.245 0.000 0.664 117 V HN 0.243 nan 8.190 nan 0.000 0.453 118 V N 0.439 120.336 119.914 -0.029 0.000 2.332 118 V HA -0.291 3.835 4.120 0.010 0.000 0.248 118 V C 2.298 178.381 176.094 -0.018 0.000 1.055 118 V CA 2.274 64.563 62.300 -0.019 0.000 1.038 118 V CB -0.720 31.104 31.823 0.002 0.000 0.651 118 V HN 0.578 nan 8.190 nan 0.000 0.450 119 D N -0.148 120.240 120.400 -0.021 0.000 2.117 119 D HA -0.129 4.517 4.640 0.010 0.000 0.197 119 D C 2.279 178.569 176.300 -0.016 0.000 0.987 119 D CA 1.866 55.850 54.000 -0.027 0.000 0.829 119 D CB -0.458 40.307 40.800 -0.058 0.000 0.961 119 D HN 0.425 nan 8.370 nan 0.000 0.460 120 T N 0.423 114.960 114.554 -0.029 0.000 2.746 120 T HA -0.147 4.209 4.350 0.010 0.000 0.267 120 T C 2.291 177.004 174.700 0.021 0.000 1.039 120 T CA 0.904 62.995 62.100 -0.016 0.000 1.142 120 T CB -0.533 68.296 68.868 -0.064 0.000 0.866 120 T HN 0.231 nan 8.240 nan 0.000 0.444 121 C N 1.215 120.508 119.300 -0.013 0.000 2.429 121 C HA -0.007 4.459 4.460 0.010 0.000 0.277 121 C C 2.903 177.950 174.990 0.095 0.000 1.262 121 C CA 0.373 59.402 59.018 0.019 0.000 1.733 121 C CB -0.975 26.746 27.740 -0.031 0.000 2.010 121 C HN 0.539 nan 8.230 nan 0.000 0.483 122 R N 1.019 121.549 120.500 0.050 0.000 2.083 122 R HA -0.143 4.203 4.340 0.010 0.000 0.237 122 R C 2.283 178.617 176.300 0.058 0.000 1.137 122 R CA 1.466 57.594 56.100 0.047 0.000 0.951 122 R CB -0.251 30.060 30.300 0.018 0.000 0.851 122 R HN 0.600 nan 8.270 nan 0.000 0.434 123 K N -0.237 120.197 120.400 0.056 0.000 2.063 123 K HA -0.182 4.144 4.320 0.010 0.000 0.208 123 K C 1.931 178.572 176.600 0.070 0.000 1.048 123 K CA 1.498 57.813 56.287 0.047 0.000 0.928 123 K CB -0.296 32.227 32.500 0.039 0.000 0.713 123 K HN 0.101 nan 8.250 nan 0.000 0.442 124 F N 1.971 121.907 119.950 -0.024 0.000 2.095 124 F HA -0.193 4.338 4.527 0.008 0.000 0.298 124 F C 1.905 177.696 175.800 -0.015 0.000 1.104 124 F CA 1.393 59.381 58.000 -0.020 0.000 1.232 124 F CB -0.091 38.894 39.000 -0.025 0.000 0.987 124 F HN -0.103 nan 8.300 nan 0.000 0.475 125 I N 0.245 120.906 120.570 0.151 0.000 2.202 125 I HA -0.295 3.881 4.170 0.010 0.000 0.242 125 I C 2.209 178.300 176.117 -0.043 0.000 1.091 125 I CA 1.453 62.785 61.300 0.054 0.000 1.368 125 I CB -0.619 37.439 38.000 0.096 0.000 1.058 125 I HN 0.061 nan 8.210 nan 0.000 0.410 126 K N 0.773 121.158 120.400 -0.024 0.000 2.362 126 K HA -0.070 4.256 4.320 0.010 0.000 0.200 126 K C 1.900 178.458 176.600 -0.069 0.000 1.046 126 K CA 1.093 57.357 56.287 -0.037 0.000 0.952 126 K CB 0.005 32.494 32.500 -0.018 0.000 0.753 126 K HN 0.365 nan 8.250 nan 0.000 0.466 127 A N 0.432 123.181 122.820 -0.118 0.000 1.982 127 A HA 0.168 4.494 4.320 0.010 0.000 0.217 127 A C 0.876 178.353 177.584 -0.177 0.000 1.457 127 A CA 0.543 52.498 52.037 -0.136 0.000 0.654 127 A CB 0.322 19.235 19.000 -0.145 0.000 1.150 127 A HN 0.100 nan 8.150 nan 0.000 0.509 128 S N 0.000 115.517 115.700 -0.305 0.000 2.498 128 S HA 0.000 4.476 4.470 0.010 0.000 0.327 128 S CA 0.000 58.019 58.200 -0.302 0.000 1.107 128 S CB 0.000 63.056 63.200 -0.239 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517