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 3bim_1_B DATA FIRST_RESID 5 DATA SEQUENCE ADSQIQFTRH ASDVLLNLNR LRSRDILTDV VIVVSREQFR AHKTVLMACS DATA SEQUENCE GLFYSIFTDQ LKRNLSVINL DPEINPEGFN ILLDFMYTSR LNLREGNIMA DATA SEQUENCE VMATAMYLQM EHVVDTCRKF IKAS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.585 177.584 0.001 0.000 1.274 5 A CA 0.000 52.037 52.037 0.001 0.000 0.836 5 A CB 0.000 19.000 19.000 0.000 0.000 0.831 6 D N -0.124 120.277 120.400 0.002 0.000 2.358 6 D HA 0.684 5.323 4.640 -0.000 0.000 0.287 6 D C -0.226 176.077 176.300 0.005 0.000 1.181 6 D CA 0.828 54.829 54.000 0.003 0.000 1.103 6 D CB 1.145 41.947 40.800 0.003 0.000 1.168 6 D HN 0.373 nan 8.370 nan 0.000 0.552 7 S N -0.992 114.711 115.700 0.007 0.000 3.028 7 S HA 0.068 4.538 4.470 -0.000 0.000 0.242 7 S C -1.917 172.692 174.600 0.016 0.000 0.628 7 S CA -0.678 57.528 58.200 0.009 0.000 0.803 7 S CB 0.500 63.705 63.200 0.009 0.000 1.006 7 S HN 0.372 nan 8.310 nan 0.000 0.611 8 Q N 2.545 122.356 119.800 0.019 0.000 2.296 8 Q HA 0.509 4.849 4.340 -0.000 0.000 0.254 8 Q C -2.004 174.019 176.000 0.038 0.000 0.936 8 Q CA -0.258 55.563 55.803 0.031 0.000 0.834 8 Q CB 1.316 30.067 28.738 0.022 0.000 1.340 8 Q HN 0.732 nan 8.270 nan 0.000 0.428 9 I N 2.745 123.362 120.570 0.079 0.000 2.362 9 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 9 I C 0.236 176.449 176.117 0.160 0.000 0.994 9 I CA -0.623 60.721 61.300 0.073 0.000 1.158 9 I CB 1.780 39.820 38.000 0.066 0.000 1.315 9 I HN 0.244 nan 8.210 nan 0.000 0.451 10 Q N 5.167 125.002 119.800 0.058 0.000 2.279 10 Q HA 0.350 4.690 4.340 -0.000 0.000 0.256 10 Q C -1.229 174.814 176.000 0.072 0.000 0.937 10 Q CA -0.309 55.563 55.803 0.116 0.000 0.933 10 Q CB 1.407 30.172 28.738 0.044 0.000 1.189 10 Q HN 0.393 nan 8.270 nan 0.000 0.417 11 F N 1.523 121.477 119.950 0.007 0.000 2.335 11 F HA 0.091 4.618 4.527 -0.000 0.000 0.365 11 F C 1.758 177.593 175.800 0.057 0.000 1.122 11 F CA -0.447 57.570 58.000 0.029 0.000 1.151 11 F CB 0.890 39.905 39.000 0.025 0.000 1.282 11 F HN 0.486 nan 8.300 nan 0.000 0.513 12 T N -0.653 113.971 114.554 0.116 0.000 2.881 12 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 12 T C 1.815 176.574 174.700 0.099 0.000 1.068 12 T CA 1.027 63.175 62.100 0.082 0.000 1.131 12 T CB -0.021 68.862 68.868 0.026 0.000 0.871 12 T HN 0.387 nan 8.240 nan 0.000 0.479 13 R N -0.183 120.397 120.500 0.133 0.000 2.317 13 R HA 0.159 4.499 4.340 -0.000 0.000 0.208 13 R C 1.986 178.357 176.300 0.118 0.000 0.914 13 R CA 0.487 56.652 56.100 0.108 0.000 1.060 13 R CB -0.531 29.829 30.300 0.100 0.000 1.015 13 R HN 0.629 nan 8.270 nan 0.000 0.498 14 H N 1.355 120.482 119.070 0.096 0.000 2.293 14 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 14 H C 1.827 177.161 175.328 0.009 0.000 1.082 14 H CA 2.126 58.206 56.048 0.052 0.000 1.308 14 H CB 0.071 29.857 29.762 0.040 0.000 1.375 14 H HN 0.128 nan 8.280 nan 0.000 0.495 15 A N -0.436 122.251 122.820 -0.222 0.000 1.902 15 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 15 A C 2.694 180.154 177.584 -0.206 0.000 1.181 15 A CA 2.025 53.910 52.037 -0.255 0.000 0.623 15 A CB -1.305 17.638 19.000 -0.094 0.000 0.818 15 A HN 0.539 nan 8.150 nan 0.000 0.443 16 S N -0.470 115.159 115.700 -0.118 0.000 2.382 16 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 16 S C 1.644 176.192 174.600 -0.087 0.000 1.027 16 S CA 1.622 59.773 58.200 -0.082 0.000 0.991 16 S CB -0.525 62.654 63.200 -0.035 0.000 0.823 16 S HN 0.568 nan 8.310 nan 0.000 0.469 17 D N 0.776 121.117 120.400 -0.099 0.000 2.117 17 D HA -0.056 4.584 4.640 -0.000 0.000 0.198 17 D C 2.135 178.365 176.300 -0.117 0.000 0.982 17 D CA 1.085 55.039 54.000 -0.077 0.000 0.828 17 D CB -0.594 40.190 40.800 -0.027 0.000 0.967 17 D HN 0.300 nan 8.370 nan 0.000 0.464 18 V N 1.283 121.055 119.914 -0.237 0.000 2.255 18 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 18 V C 2.569 178.589 176.094 -0.123 0.000 1.051 18 V CA 1.163 63.340 62.300 -0.205 0.000 1.018 18 V CB -0.518 31.116 31.823 -0.314 0.000 0.641 18 V HN 0.126 nan 8.190 nan 0.000 0.445 19 L N -0.530 120.618 121.223 -0.126 0.000 2.013 19 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 19 L C 2.259 179.123 176.870 -0.009 0.000 1.073 19 L CA 1.875 56.667 54.840 -0.081 0.000 0.753 19 L CB -0.802 41.195 42.059 -0.105 0.000 0.890 19 L HN 0.270 nan 8.230 nan 0.000 0.432 20 L N -0.115 121.095 121.223 -0.020 0.000 2.012 20 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 20 L C 2.286 179.164 176.870 0.014 0.000 1.073 20 L CA 1.797 56.639 54.840 0.004 0.000 0.748 20 L CB -1.406 40.648 42.059 -0.009 0.000 0.891 20 L HN 0.421 nan 8.230 nan 0.000 0.431 21 N N -0.471 118.226 118.700 -0.005 0.000 2.188 21 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 21 N C 1.935 177.456 175.510 0.019 0.000 1.018 21 N CA 1.375 54.425 53.050 -0.000 0.000 0.858 21 N CB -0.321 38.156 38.487 -0.017 0.000 0.989 21 N HN 0.365 nan 8.380 nan 0.000 0.426 22 L N 0.952 122.192 121.223 0.027 0.000 2.083 22 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 22 L C 2.152 179.172 176.870 0.251 0.000 1.083 22 L CA 1.006 55.900 54.840 0.090 0.000 0.752 22 L CB -0.474 41.623 42.059 0.062 0.000 0.899 22 L HN 0.287 nan 8.230 nan 0.000 0.433 23 N N -0.085 118.757 118.700 0.236 0.000 2.188 23 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 23 N C 1.993 177.506 175.510 0.005 0.000 1.018 23 N CA 0.657 53.777 53.050 0.117 0.000 0.858 23 N CB 0.201 38.758 38.487 0.116 0.000 0.989 23 N HN 0.280 nan 8.380 nan 0.000 0.426 24 R N 0.867 121.383 120.500 0.027 0.000 2.092 24 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 24 R C 2.330 178.640 176.300 0.017 0.000 1.119 24 R CA 0.588 56.693 56.100 0.008 0.000 0.970 24 R CB -0.995 29.309 30.300 0.007 0.000 0.864 24 R HN 0.342 nan 8.270 nan 0.000 0.440 25 L N 0.777 122.029 121.223 0.049 0.000 2.042 25 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 25 L C 2.996 179.929 176.870 0.106 0.000 1.076 25 L CA 1.613 56.505 54.840 0.087 0.000 0.749 25 L CB -0.560 41.561 42.059 0.104 0.000 0.893 25 L HN 0.178 nan 8.230 nan 0.000 0.432 26 R N 0.589 121.143 120.500 0.090 0.000 2.073 26 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 26 R C 2.534 178.761 176.300 -0.123 0.000 1.134 26 R CA 1.835 57.880 56.100 -0.092 0.000 0.952 26 R CB -0.224 29.815 30.300 -0.435 0.000 0.850 26 R HN 0.456 nan 8.270 nan 0.000 0.433 27 S N -0.036 115.604 115.700 -0.100 0.000 2.453 27 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 27 S C 1.696 176.269 174.600 -0.046 0.000 1.005 27 S CA 0.568 58.722 58.200 -0.076 0.000 0.949 27 S CB -0.141 63.022 63.200 -0.060 0.000 0.774 27 S HN 0.406 nan 8.310 nan 0.000 0.510 28 R N 0.812 121.295 120.500 -0.028 0.000 2.310 28 R HA 0.132 4.472 4.340 -0.000 0.000 0.202 28 R C -0.070 176.219 176.300 -0.017 0.000 0.933 28 R CA 0.534 56.624 56.100 -0.016 0.000 1.054 28 R CB -0.254 30.044 30.300 -0.004 0.000 0.985 28 R HN 0.326 nan 8.270 nan 0.000 0.489 29 D N 0.673 121.054 120.400 -0.032 0.000 2.800 29 D HA -0.176 4.464 4.640 -0.000 0.000 0.232 29 D C -0.944 175.350 176.300 -0.010 0.000 1.137 29 D CA 0.643 54.617 54.000 -0.043 0.000 0.718 29 D CB -1.040 39.733 40.800 -0.044 0.000 1.084 29 D HN 0.262 nan 8.370 nan 0.000 0.432 30 I N 0.762 121.354 120.570 0.038 0.000 2.315 30 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 30 I C 1.560 177.772 176.117 0.158 0.000 1.006 30 I CA -0.671 60.672 61.300 0.071 0.000 1.265 30 I CB 0.906 38.941 38.000 0.060 0.000 1.387 30 I HN 0.144 nan 8.210 nan 0.000 0.475 31 L N 4.153 125.438 121.223 0.104 0.000 4.232 31 L HA -0.207 4.132 4.340 -0.000 0.000 0.415 31 L C 0.626 177.639 176.870 0.238 0.000 1.168 31 L CA 0.403 55.326 54.840 0.137 0.000 0.966 31 L CB -1.644 40.483 42.059 0.113 0.000 2.052 31 L HN 0.831 nan 8.230 nan 0.000 0.887 32 T N -2.774 111.787 114.554 0.011 0.000 2.829 32 T HA 0.324 4.673 4.350 -0.000 0.000 0.293 32 T C 0.725 175.369 174.700 -0.095 0.000 0.970 32 T CA 0.048 62.002 62.100 -0.244 0.000 1.168 32 T CB 0.836 69.519 68.868 -0.308 0.000 0.911 32 T HN 0.343 nan 8.240 nan 0.000 0.535 33 D N 1.178 121.522 120.400 -0.094 0.000 2.513 33 D HA 0.324 4.964 4.640 -0.000 0.000 0.222 33 D C -0.009 176.236 176.300 -0.091 0.000 1.210 33 D CA -0.417 53.539 54.000 -0.074 0.000 0.825 33 D CB 0.188 40.945 40.800 -0.071 0.000 1.037 33 D HN 0.484 nan 8.370 nan 0.000 0.506 34 V N 0.110 119.970 119.914 -0.089 0.000 3.120 34 V HA 0.493 4.613 4.120 -0.000 0.000 0.303 34 V C -1.618 174.474 176.094 -0.003 0.000 1.238 34 V CA -0.886 61.390 62.300 -0.040 0.000 1.008 34 V CB 2.458 34.242 31.823 -0.064 0.000 1.064 34 V HN 0.009 nan 8.190 nan 0.000 0.434 35 V N 5.483 125.422 119.914 0.042 0.000 2.459 35 V HA 0.630 4.750 4.120 -0.000 0.000 0.295 35 V C -0.381 175.785 176.094 0.120 0.000 1.029 35 V CA -0.772 61.572 62.300 0.074 0.000 0.874 35 V CB 1.572 33.426 31.823 0.052 0.000 0.985 35 V HN 0.599 nan 8.190 nan 0.000 0.438 36 I N 4.602 125.280 120.570 0.180 0.000 2.312 36 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 36 I C -0.049 176.185 176.117 0.196 0.000 1.008 36 I CA -0.501 60.898 61.300 0.165 0.000 1.226 36 I CB 1.402 39.472 38.000 0.117 0.000 1.371 36 I HN 0.346 nan 8.210 nan 0.000 0.468 37 V N 7.543 127.525 119.914 0.113 0.000 2.364 37 V HA 0.363 4.483 4.120 -0.000 0.000 0.272 37 V C 0.206 176.343 176.094 0.072 0.000 1.036 37 V CA -0.579 61.782 62.300 0.103 0.000 0.880 37 V CB 1.726 33.585 31.823 0.060 0.000 0.991 37 V HN 0.447 nan 8.190 nan 0.000 0.460 38 V N 4.130 124.131 119.914 0.145 0.000 2.407 38 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 38 V C 0.631 176.794 176.094 0.114 0.000 1.018 38 V CA -0.019 62.342 62.300 0.102 0.000 0.842 38 V CB 0.814 32.726 31.823 0.148 0.000 0.996 38 V HN 1.056 nan 8.190 nan 0.000 0.426 39 S N 3.742 119.471 115.700 0.050 0.000 4.138 39 S HA -0.333 4.137 4.470 -0.000 0.000 0.574 39 S C 1.253 175.876 174.600 0.037 0.000 1.895 39 S CA 1.861 60.083 58.200 0.037 0.000 4.239 39 S CB -0.524 62.704 63.200 0.047 0.000 0.264 39 S HN 0.861 nan 8.310 nan 0.000 0.489 40 R N 1.994 122.515 120.500 0.035 0.000 2.509 40 R HA 0.303 4.643 4.340 -0.000 0.000 0.300 40 R C -0.188 176.109 176.300 -0.005 0.000 0.985 40 R CA -0.001 56.107 56.100 0.014 0.000 1.092 40 R CB 0.412 30.715 30.300 0.004 0.000 1.237 40 R HN 0.504 nan 8.270 nan 0.000 0.546 41 E N 1.197 121.405 120.200 0.013 0.000 2.248 41 E HA 0.213 4.563 4.350 -0.000 0.000 0.272 41 E C -0.405 176.105 176.600 -0.149 0.000 1.008 41 E CA -0.414 55.925 56.400 -0.101 0.000 0.856 41 E CB 1.571 31.211 29.700 -0.101 0.000 1.120 41 E HN 0.005 nan 8.360 nan 0.000 0.397 42 Q N 1.680 121.250 119.800 -0.384 0.000 2.337 42 Q HA 0.483 4.823 4.340 -0.000 0.000 0.266 42 Q C -1.195 174.509 176.000 -0.493 0.000 1.023 42 Q CA -0.560 55.098 55.803 -0.242 0.000 0.829 42 Q CB 1.705 30.360 28.738 -0.138 0.000 1.306 42 Q HN 0.365 nan 8.270 nan 0.000 0.449 43 F N 0.843 120.849 119.950 0.093 0.000 2.562 43 F HA 0.450 4.977 4.527 -0.000 0.000 0.319 43 F C 0.118 175.960 175.800 0.070 0.000 1.154 43 F CA -0.789 57.285 58.000 0.123 0.000 0.931 43 F CB 1.628 40.815 39.000 0.311 0.000 1.198 43 F HN 0.190 nan 8.300 nan 0.000 0.444 44 R N 1.935 122.513 120.500 0.131 0.000 2.536 44 R HA 0.941 5.281 4.340 -0.000 0.000 0.279 44 R C -0.566 175.715 176.300 -0.031 0.000 1.001 44 R CA -0.866 55.246 56.100 0.020 0.000 1.027 44 R CB 1.889 32.157 30.300 -0.054 0.000 1.096 44 R HN 0.814 nan 8.270 nan 0.000 0.502 45 A N 1.057 123.817 122.820 -0.101 0.000 2.536 45 A HA 0.445 4.765 4.320 -0.000 0.000 0.293 45 A C -1.731 175.691 177.584 -0.270 0.000 1.119 45 A CA -0.880 51.083 52.037 -0.123 0.000 0.654 45 A CB 1.004 20.072 19.000 0.113 0.000 1.291 45 A HN 0.816 nan 8.150 nan 0.000 0.439 46 H N 0.925 120.080 119.070 0.141 0.000 2.488 46 H HA 0.410 4.966 4.556 -0.000 0.000 0.322 46 H C 0.792 176.063 175.328 -0.095 0.000 1.078 46 H CA -0.442 55.615 56.048 0.014 0.000 1.260 46 H CB 1.432 31.227 29.762 0.054 0.000 1.425 46 H HN 0.660 nan 8.280 nan 0.000 0.471 47 K N 1.153 121.466 120.400 -0.145 0.000 2.113 47 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 47 K C 1.742 178.259 176.600 -0.139 0.000 1.047 47 K CA 2.092 58.157 56.287 -0.370 0.000 0.928 47 K CB -0.077 31.968 32.500 -0.758 0.000 0.716 47 K HN 0.740 nan 8.250 nan 0.000 0.446 48 T N -1.319 113.200 114.554 -0.059 0.000 2.951 48 T HA -0.040 4.310 4.350 -0.000 0.000 0.268 48 T C 2.036 176.726 174.700 -0.016 0.000 1.073 48 T CA 0.758 62.849 62.100 -0.016 0.000 1.134 48 T CB -0.313 68.540 68.868 -0.025 0.000 0.884 48 T HN -0.084 nan 8.240 nan 0.000 0.479 49 V N 1.609 121.499 119.914 -0.041 0.000 2.379 49 V HA -0.018 4.101 4.120 -0.000 0.000 0.245 49 V C 2.720 178.757 176.094 -0.095 0.000 1.044 49 V CA 1.202 63.409 62.300 -0.155 0.000 1.036 49 V CB -0.721 30.868 31.823 -0.390 0.000 0.664 49 V HN 0.448 nan 8.190 nan 0.000 0.453 50 L N -0.833 120.371 121.223 -0.033 0.000 1.990 50 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 50 L C 2.534 179.550 176.870 0.244 0.000 1.072 50 L CA 2.034 56.908 54.840 0.058 0.000 0.755 50 L CB -0.578 41.372 42.059 -0.183 0.000 0.889 50 L HN 0.319 nan 8.230 nan 0.000 0.432 51 M N -0.847 118.905 119.600 0.253 0.000 2.374 51 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 51 M C 2.206 178.641 176.300 0.226 0.000 1.067 51 M CA 1.426 56.929 55.300 0.337 0.000 1.103 51 M CB -0.377 32.428 32.600 0.341 0.000 1.402 51 M HN 0.287 nan 8.290 nan 0.000 0.444 52 A N -1.247 121.641 122.820 0.113 0.000 2.123 52 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 52 A C 1.991 179.593 177.584 0.029 0.000 1.152 52 A CA 0.659 52.721 52.037 0.042 0.000 0.728 52 A CB -0.462 18.524 19.000 -0.023 0.000 0.814 52 A HN 0.577 nan 8.150 nan 0.000 0.464 53 C N -1.439 117.902 119.300 0.069 0.000 2.820 53 C HA 0.414 4.873 4.460 -0.000 0.000 0.323 53 C C 1.184 176.275 174.990 0.169 0.000 1.279 53 C CA 0.517 59.591 59.018 0.095 0.000 1.790 53 C CB -0.274 27.508 27.740 0.069 0.000 2.328 53 C HN 0.469 nan 8.230 nan 0.000 0.579 54 S N -0.304 115.517 115.700 0.203 0.000 2.672 54 S HA 0.511 4.981 4.470 -0.000 0.000 0.291 54 S C 0.753 175.449 174.600 0.160 0.000 1.145 54 S CA 0.340 58.657 58.200 0.195 0.000 1.013 54 S CB 1.224 64.606 63.200 0.304 0.000 1.017 54 S HN 0.408 nan 8.310 nan 0.000 0.487 55 G N 3.346 112.191 108.800 0.075 0.000 2.432 55 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.219 55 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.219 55 G C 1.207 176.135 174.900 0.046 0.000 1.135 55 G CA 1.007 46.148 45.100 0.070 0.000 0.767 55 G HN 0.717 nan 8.290 nan 0.000 0.550 56 L N -0.524 120.632 121.223 -0.111 0.000 2.046 56 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 56 L C 2.486 179.213 176.870 -0.239 0.000 1.077 56 L CA 1.689 56.356 54.840 -0.288 0.000 0.747 56 L CB -0.494 41.192 42.059 -0.621 0.000 0.896 56 L HN 0.249 nan 8.230 nan 0.000 0.432 57 F N -2.236 117.703 119.950 -0.017 0.000 2.293 57 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 57 F C 2.315 178.159 175.800 0.073 0.000 1.089 57 F CA 1.100 59.093 58.000 -0.012 0.000 1.377 57 F CB -0.406 38.712 39.000 0.197 0.000 1.051 57 F HN 0.165 nan 8.300 nan 0.000 0.511 58 Y N 0.616 121.038 120.300 0.203 0.000 2.165 58 Y HA -0.299 4.251 4.550 -0.000 0.000 0.286 58 Y C 2.479 178.417 175.900 0.064 0.000 1.155 58 Y CA 1.869 60.058 58.100 0.149 0.000 1.164 58 Y CB -0.591 37.927 38.460 0.097 0.000 0.978 58 Y HN -0.107 nan 8.280 nan 0.000 0.513 59 S N 0.451 116.175 115.700 0.040 0.000 2.368 59 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 59 S C 2.004 176.492 174.600 -0.187 0.000 1.029 59 S CA 1.418 59.568 58.200 -0.085 0.000 0.988 59 S CB -0.419 62.764 63.200 -0.028 0.000 0.838 59 S HN 0.482 nan 8.310 nan 0.000 0.462 60 I N 0.405 120.822 120.570 -0.256 0.000 2.099 60 I HA -0.210 3.960 4.170 -0.000 0.000 0.239 60 I C 1.494 177.392 176.117 -0.365 0.000 1.066 60 I CA 1.647 62.714 61.300 -0.388 0.000 1.324 60 I CB -0.417 37.210 38.000 -0.621 0.000 1.037 60 I HN 0.264 nan 8.210 nan 0.000 0.401 61 F N -0.634 119.300 119.950 -0.026 0.000 2.811 61 F HA -0.012 4.515 4.527 -0.000 0.000 0.301 61 F C 2.197 177.920 175.800 -0.129 0.000 1.151 61 F CA 0.281 58.252 58.000 -0.050 0.000 1.412 61 F CB -0.190 38.802 39.000 -0.014 0.000 1.113 61 F HN -0.061 nan 8.300 nan 0.000 0.579 62 T N -1.476 113.004 114.554 -0.123 0.000 3.069 62 T HA -0.025 4.325 4.350 -0.000 0.000 0.252 62 T C 0.124 174.748 174.700 -0.126 0.000 1.053 62 T CA -0.024 61.944 62.100 -0.219 0.000 0.964 62 T CB -0.267 68.231 68.868 -0.615 0.000 1.005 62 T HN -0.040 nan 8.240 nan 0.000 0.532 63 D N 1.667 122.011 120.400 -0.094 0.000 2.325 63 D HA 0.091 4.731 4.640 -0.000 0.000 0.251 63 D C 1.310 177.598 176.300 -0.020 0.000 1.196 63 D CA -0.223 53.742 54.000 -0.057 0.000 0.866 63 D CB 1.588 42.349 40.800 -0.066 0.000 1.101 63 D HN 0.297 nan 8.370 nan 0.000 0.476 64 Q N 3.370 123.162 119.800 -0.013 0.000 2.234 64 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 64 Q C 1.600 177.606 176.000 0.010 0.000 0.980 64 Q CA 1.292 57.097 55.803 0.003 0.000 0.869 64 Q CB -0.262 28.477 28.738 0.002 0.000 0.912 64 Q HN 0.579 nan 8.270 nan 0.000 0.436 65 L N -0.333 120.892 121.223 0.004 0.000 2.610 65 L HA 0.081 4.421 4.340 -0.000 0.000 0.232 65 L C 1.379 178.260 176.870 0.018 0.000 1.149 65 L CA 0.813 55.659 54.840 0.009 0.000 0.872 65 L CB -0.094 41.966 42.059 0.001 0.000 0.992 65 L HN 0.279 nan 8.230 nan 0.000 0.447 66 K N -0.974 119.441 120.400 0.023 0.000 2.491 66 K HA 0.105 4.425 4.320 -0.000 0.000 0.211 66 K C 1.706 178.389 176.600 0.138 0.000 1.210 66 K CA -0.292 56.022 56.287 0.044 0.000 1.003 66 K CB 0.585 33.071 32.500 -0.023 0.000 1.009 66 K HN 0.006 nan 8.250 nan 0.000 0.577 67 R N 1.750 122.327 120.500 0.128 0.000 2.133 67 R HA -0.091 4.249 4.340 -0.000 0.000 0.247 67 R C 0.740 177.139 176.300 0.166 0.000 1.151 67 R CA 1.487 57.695 56.100 0.181 0.000 0.971 67 R CB 0.063 30.413 30.300 0.084 0.000 0.866 67 R HN 0.129 nan 8.270 nan 0.000 0.447 68 N N 0.134 118.901 118.700 0.112 0.000 2.238 68 N HA 0.043 4.783 4.740 -0.000 0.000 0.222 68 N C -0.783 174.776 175.510 0.082 0.000 1.133 68 N CA -0.092 53.001 53.050 0.071 0.000 0.854 68 N CB 0.549 39.061 38.487 0.042 0.000 1.041 68 N HN 0.022 nan 8.380 nan 0.000 0.510 69 L N 1.194 122.499 121.223 0.137 0.000 2.397 69 L HA 0.124 4.463 4.340 -0.000 0.000 0.271 69 L C 1.558 178.516 176.870 0.148 0.000 1.148 69 L CA 0.373 55.294 54.840 0.135 0.000 0.825 69 L CB 1.206 43.362 42.059 0.161 0.000 1.117 69 L HN 0.070 nan 8.230 nan 0.000 0.456 70 S N 0.633 116.391 115.700 0.096 0.000 2.578 70 S HA 0.295 4.765 4.470 -0.000 0.000 0.228 70 S C 0.060 174.704 174.600 0.073 0.000 1.022 70 S CA -0.353 57.884 58.200 0.062 0.000 0.967 70 S CB 0.369 63.586 63.200 0.029 0.000 0.914 70 S HN 0.192 nan 8.310 nan 0.000 0.515 71 V N 3.083 123.054 119.914 0.095 0.000 2.577 71 V HA 0.538 4.658 4.120 -0.000 0.000 0.303 71 V C -1.184 174.983 176.094 0.121 0.000 1.042 71 V CA -0.761 61.594 62.300 0.092 0.000 0.872 71 V CB 1.770 33.630 31.823 0.061 0.000 0.998 71 V HN 0.350 nan 8.190 nan 0.000 0.423 72 I N 4.249 124.905 120.570 0.143 0.000 2.389 72 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 72 I C -0.179 176.000 176.117 0.104 0.000 0.999 72 I CA -0.581 60.805 61.300 0.143 0.000 1.129 72 I CB 1.892 40.036 38.000 0.240 0.000 1.288 72 I HN 0.588 nan 8.210 nan 0.000 0.444 73 N N 7.372 126.114 118.700 0.070 0.000 2.408 73 N HA 0.362 5.102 4.740 -0.000 0.000 0.257 73 N C -0.237 175.299 175.510 0.043 0.000 1.064 73 N CA -0.410 52.668 53.050 0.046 0.000 0.952 73 N CB 2.012 40.517 38.487 0.031 0.000 1.093 73 N HN 0.444 nan 8.380 nan 0.000 0.490 74 L N 0.753 121.989 121.223 0.021 0.000 2.436 74 L HA 0.106 4.446 4.340 -0.000 0.000 0.265 74 L C 1.203 178.056 176.870 -0.027 0.000 1.168 74 L CA -0.530 54.332 54.840 0.036 0.000 0.815 74 L CB 0.488 42.531 42.059 -0.027 0.000 1.109 74 L HN 0.415 nan 8.230 nan 0.000 0.462 75 D N 2.960 123.327 120.400 -0.054 0.000 2.752 75 D HA -0.093 4.547 4.640 -0.000 0.000 0.225 75 D C -1.710 174.479 176.300 -0.186 0.000 1.104 75 D CA -0.611 53.288 54.000 -0.170 0.000 0.832 75 D CB 1.308 41.873 40.800 -0.392 0.000 1.161 75 D HN 0.263 nan 8.370 nan 0.000 0.505 76 P HA -0.115 nan 4.420 nan 0.000 0.225 76 P C 0.934 178.177 177.300 -0.096 0.000 1.148 76 P CA 0.692 63.744 63.100 -0.079 0.000 0.779 76 P CB 0.295 31.965 31.700 -0.050 0.000 0.780 77 E N -0.329 119.788 120.200 -0.138 0.000 2.204 77 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 77 E C 0.740 177.249 176.600 -0.150 0.000 0.990 77 E CA 0.454 56.773 56.400 -0.135 0.000 0.821 77 E CB -0.548 29.060 29.700 -0.154 0.000 0.750 77 E HN 0.083 nan 8.360 nan 0.000 0.477 78 I N 1.887 122.326 120.570 -0.217 0.000 2.634 78 I HA -0.004 4.165 4.170 -0.000 0.000 0.284 78 I C 0.625 176.705 176.117 -0.062 0.000 1.124 78 I CA 0.108 61.300 61.300 -0.180 0.000 1.417 78 I CB 0.238 38.076 38.000 -0.270 0.000 1.396 78 I HN 0.143 nan 8.210 nan 0.000 0.571 79 N N 7.354 126.047 118.700 -0.011 0.000 2.419 79 N HA 0.230 4.970 4.740 -0.000 0.000 0.277 79 N C -2.137 173.432 175.510 0.100 0.000 1.006 79 N CA -1.534 51.538 53.050 0.037 0.000 0.923 79 N CB 2.555 41.057 38.487 0.025 0.000 1.140 79 N HN 0.166 nan 8.380 nan 0.000 0.488 80 P HA -0.155 nan 4.420 nan 0.000 0.215 80 P C 0.964 178.403 177.300 0.230 0.000 1.157 80 P CA 1.260 64.523 63.100 0.270 0.000 0.874 80 P CB 0.288 32.176 31.700 0.313 0.000 0.790 81 E N -0.668 119.628 120.200 0.161 0.000 2.118 81 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 81 E C 2.121 178.759 176.600 0.063 0.000 0.992 81 E CA 1.457 57.925 56.400 0.113 0.000 0.804 81 E CB -0.818 28.928 29.700 0.077 0.000 0.741 81 E HN 0.200 nan 8.360 nan 0.000 0.458 82 G N -0.092 108.745 108.800 0.062 0.000 2.430 82 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 82 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 82 G C 1.274 176.196 174.900 0.037 0.000 1.146 82 G CA 0.275 45.396 45.100 0.035 0.000 0.793 82 G HN 0.304 nan 8.290 nan 0.000 0.537 83 F N 1.779 121.678 119.950 -0.085 0.000 2.146 83 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 83 F C 2.307 177.948 175.800 -0.265 0.000 1.096 83 F CA 1.587 59.483 58.000 -0.173 0.000 1.275 83 F CB -0.311 38.529 39.000 -0.268 0.000 1.008 83 F HN 0.183 nan 8.300 nan 0.000 0.480 84 N N 0.828 119.321 118.700 -0.345 0.000 2.104 84 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 84 N C 2.073 177.469 175.510 -0.191 0.000 1.024 84 N CA 1.865 54.744 53.050 -0.285 0.000 0.853 84 N CB -0.221 38.322 38.487 0.094 0.000 1.008 84 N HN 0.385 nan 8.380 nan 0.000 0.424 85 I N 1.058 121.558 120.570 -0.116 0.000 2.179 85 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 85 I C 2.274 178.343 176.117 -0.079 0.000 1.088 85 I CA 0.929 62.188 61.300 -0.069 0.000 1.357 85 I CB -0.235 37.732 38.000 -0.055 0.000 1.051 85 I HN 0.166 nan 8.210 nan 0.000 0.409 86 L N -0.255 120.869 121.223 -0.164 0.000 2.046 86 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 86 L C 2.523 179.327 176.870 -0.110 0.000 1.077 86 L CA 0.891 55.674 54.840 -0.095 0.000 0.747 86 L CB -0.482 41.526 42.059 -0.086 0.000 0.896 86 L HN 0.248 nan 8.230 nan 0.000 0.432 87 L N 0.005 120.973 121.223 -0.424 0.000 1.989 87 L HA -0.277 4.063 4.340 -0.000 0.000 0.211 87 L C 2.113 179.001 176.870 0.030 0.000 1.071 87 L CA 1.963 56.646 54.840 -0.262 0.000 0.749 87 L CB -0.736 41.057 42.059 -0.444 0.000 0.890 87 L HN 0.249 nan 8.230 nan 0.000 0.431 88 D N -1.056 119.346 120.400 0.004 0.000 2.149 88 D HA -0.267 4.373 4.640 -0.000 0.000 0.198 88 D C 2.035 178.402 176.300 0.113 0.000 0.990 88 D CA 1.598 55.641 54.000 0.072 0.000 0.839 88 D CB -0.361 40.467 40.800 0.047 0.000 0.948 88 D HN 0.447 nan 8.370 nan 0.000 0.460 89 F N 1.015 120.955 119.950 -0.016 0.000 2.134 89 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 89 F C 2.316 178.123 175.800 0.011 0.000 1.097 89 F CA 1.126 59.121 58.000 -0.009 0.000 1.264 89 F CB -0.318 38.659 39.000 -0.038 0.000 1.001 89 F HN -0.171 nan 8.300 nan 0.000 0.479 90 M N -1.190 118.293 119.600 -0.194 0.000 2.108 90 M HA -0.271 4.209 4.480 -0.000 0.000 0.261 90 M C 1.725 177.811 176.300 -0.357 0.000 1.066 90 M CA 1.947 57.054 55.300 -0.322 0.000 1.107 90 M CB -0.655 31.864 32.600 -0.135 0.000 1.356 90 M HN 0.204 nan 8.290 nan 0.000 0.406 91 Y N -0.939 119.259 120.300 -0.170 0.000 2.466 91 Y HA -0.022 4.528 4.550 -0.000 0.000 0.272 91 Y C 2.243 178.070 175.900 -0.122 0.000 1.169 91 Y CA 1.110 59.141 58.100 -0.114 0.000 1.285 91 Y CB 0.206 38.636 38.460 -0.051 0.000 1.078 91 Y HN 0.366 nan 8.280 nan 0.000 0.523 92 T N -7.769 106.764 114.554 -0.035 0.000 3.028 92 T HA 0.182 4.532 4.350 -0.000 0.000 0.262 92 T C 0.949 175.598 174.700 -0.084 0.000 0.916 92 T CA 0.537 62.620 62.100 -0.029 0.000 0.873 92 T CB -0.047 68.836 68.868 0.026 0.000 1.232 92 T HN -0.066 nan 8.240 nan 0.000 0.529 93 S N 0.414 115.972 115.700 -0.236 0.000 2.857 93 S HA -0.137 4.333 4.470 -0.000 0.000 0.268 93 S C 0.153 174.859 174.600 0.176 0.000 1.297 93 S CA 0.648 58.750 58.200 -0.163 0.000 1.280 93 S CB -1.047 62.118 63.200 -0.058 0.000 1.562 93 S HN 0.760 nan 8.310 nan 0.000 0.661 94 R N 0.441 121.065 120.500 0.206 0.000 2.310 94 R HA 0.519 4.859 4.340 -0.000 0.000 0.324 94 R C -0.770 175.696 176.300 0.278 0.000 0.955 94 R CA -0.617 55.610 56.100 0.212 0.000 0.830 94 R CB 1.200 31.562 30.300 0.103 0.000 1.154 94 R HN 0.155 nan 8.270 nan 0.000 0.458 95 L N 3.728 125.056 121.223 0.176 0.000 2.255 95 L HA 0.267 4.607 4.340 -0.000 0.000 0.289 95 L C -0.733 176.090 176.870 -0.078 0.000 1.046 95 L CA -0.152 54.671 54.840 -0.028 0.000 0.816 95 L CB 0.812 42.696 42.059 -0.293 0.000 1.197 95 L HN 0.473 nan 8.230 nan 0.000 0.427 96 N N 5.659 124.325 118.700 -0.058 0.000 2.558 96 N HA 0.394 5.134 4.740 -0.000 0.000 0.233 96 N C -1.148 174.296 175.510 -0.109 0.000 1.038 96 N CA -0.249 52.763 53.050 -0.064 0.000 0.934 96 N CB 0.508 38.985 38.487 -0.017 0.000 1.175 96 N HN 0.499 nan 8.380 nan 0.000 0.512 97 L N 2.203 123.313 121.223 -0.188 0.000 2.307 97 L HA 0.560 4.900 4.340 -0.000 0.000 0.282 97 L C 0.648 177.451 176.870 -0.112 0.000 1.051 97 L CA -0.798 53.896 54.840 -0.244 0.000 0.804 97 L CB 0.840 42.542 42.059 -0.596 0.000 1.197 97 L HN 0.327 nan 8.230 nan 0.000 0.431 98 R N 1.448 121.923 120.500 -0.042 0.000 2.939 98 R HA 0.342 4.682 4.340 -0.000 0.000 0.254 98 R C 0.518 176.869 176.300 0.085 0.000 1.123 98 R CA -0.847 55.277 56.100 0.040 0.000 1.020 98 R CB 1.325 31.642 30.300 0.028 0.000 1.206 98 R HN 0.592 nan 8.270 nan 0.000 0.491 99 E N 0.751 121.009 120.200 0.097 0.000 2.017 99 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 99 E C 1.845 178.479 176.600 0.057 0.000 0.997 99 E CA 1.830 58.282 56.400 0.087 0.000 0.804 99 E CB -0.259 29.479 29.700 0.062 0.000 0.757 99 E HN 0.829 nan 8.360 nan 0.000 0.448 100 G N 1.920 110.745 108.800 0.041 0.000 2.513 100 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 100 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 100 G C 1.319 176.234 174.900 0.025 0.000 1.160 100 G CA 1.734 46.852 45.100 0.030 0.000 0.767 100 G HN 0.380 nan 8.290 nan 0.000 0.571 101 N N -0.342 118.370 118.700 0.020 0.000 2.282 101 N HA 0.160 4.900 4.740 -0.000 0.000 0.185 101 N C 1.737 177.245 175.510 -0.004 0.000 1.099 101 N CA 0.317 53.372 53.050 0.008 0.000 0.878 101 N CB -0.187 38.301 38.487 0.002 0.000 0.993 101 N HN 0.300 nan 8.380 nan 0.000 0.481 102 I N 0.164 120.737 120.570 0.004 0.000 2.248 102 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 102 I C 1.815 177.930 176.117 -0.004 0.000 1.107 102 I CA 1.377 62.672 61.300 -0.008 0.000 1.373 102 I CB -0.052 37.981 38.000 0.055 0.000 1.055 102 I HN 0.126 nan 8.210 nan 0.000 0.418 103 M N 0.193 119.799 119.600 0.010 0.000 2.132 103 M HA -0.108 4.371 4.480 -0.000 0.000 0.263 103 M C 2.481 178.779 176.300 -0.003 0.000 1.065 103 M CA 1.902 57.206 55.300 0.006 0.000 1.122 103 M CB -1.536 31.070 32.600 0.010 0.000 1.365 103 M HN 0.454 nan 8.290 nan 0.000 0.411 104 A N -0.313 122.506 122.820 -0.002 0.000 1.933 104 A HA -0.075 4.244 4.320 -0.000 0.000 0.218 104 A C 2.377 179.959 177.584 -0.005 0.000 1.175 104 A CA 1.588 53.625 52.037 -0.001 0.000 0.628 104 A CB -0.925 18.080 19.000 0.008 0.000 0.814 104 A HN 0.299 nan 8.150 nan 0.000 0.444 105 V N 0.002 119.902 119.914 -0.023 0.000 2.295 105 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 105 V C 2.640 178.703 176.094 -0.052 0.000 1.049 105 V CA 2.383 64.654 62.300 -0.048 0.000 1.024 105 V CB -0.736 31.031 31.823 -0.094 0.000 0.648 105 V HN 0.781 nan 8.190 nan 0.000 0.447 106 M N 0.272 119.843 119.600 -0.048 0.000 2.229 106 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 106 M C 2.037 178.325 176.300 -0.020 0.000 1.063 106 M CA 2.010 57.281 55.300 -0.047 0.000 1.114 106 M CB -0.253 32.326 32.600 -0.035 0.000 1.387 106 M HN 0.271 nan 8.290 nan 0.000 0.420 107 A N 0.187 123.003 122.820 -0.006 0.000 1.873 107 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 107 A C 2.089 179.698 177.584 0.042 0.000 1.186 107 A CA 2.110 54.151 52.037 0.007 0.000 0.616 107 A CB -1.292 17.704 19.000 -0.007 0.000 0.823 107 A HN 0.582 nan 8.150 nan 0.000 0.442 108 T N 0.680 115.264 114.554 0.050 0.000 2.720 108 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 108 T C 2.186 176.967 174.700 0.136 0.000 1.037 108 T CA 1.695 63.872 62.100 0.128 0.000 1.144 108 T CB -0.524 68.426 68.868 0.136 0.000 0.864 108 T HN 0.600 nan 8.240 nan 0.000 0.444 109 A N 1.005 123.848 122.820 0.039 0.000 1.940 109 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 109 A C 2.230 179.817 177.584 0.005 0.000 1.176 109 A CA 1.867 53.898 52.037 -0.011 0.000 0.631 109 A CB -0.607 18.329 19.000 -0.106 0.000 0.814 109 A HN 0.410 nan 8.150 nan 0.000 0.446 110 M N -2.154 117.463 119.600 0.030 0.000 2.193 110 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 110 M C 1.935 178.278 176.300 0.070 0.000 1.071 110 M CA 1.508 56.827 55.300 0.031 0.000 1.140 110 M CB -0.753 31.864 32.600 0.029 0.000 1.369 110 M HN 0.493 nan 8.290 nan 0.000 0.423 111 Y N 0.627 120.904 120.300 -0.039 0.000 2.114 111 Y HA -0.203 4.346 4.550 -0.000 0.000 0.282 111 Y C 1.596 177.449 175.900 -0.079 0.000 1.165 111 Y CA 1.987 60.053 58.100 -0.056 0.000 1.148 111 Y CB -0.632 37.796 38.460 -0.052 0.000 0.972 111 Y HN 0.258 nan 8.280 nan 0.000 0.504 112 L N 0.580 121.752 121.223 -0.084 0.000 2.551 112 L HA -0.137 4.203 4.340 -0.000 0.000 0.228 112 L C 0.451 177.246 176.870 -0.125 0.000 1.153 112 L CA 1.025 55.751 54.840 -0.190 0.000 0.851 112 L CB -0.704 41.367 42.059 0.020 0.000 0.959 112 L HN 0.359 nan 8.230 nan 0.000 0.451 113 Q N -0.434 119.317 119.800 -0.082 0.000 2.464 113 Q HA -0.202 4.138 4.340 -0.000 0.000 0.304 113 Q C -0.223 175.782 176.000 0.008 0.000 1.401 113 Q CA 0.598 56.378 55.803 -0.038 0.000 0.806 113 Q CB -1.598 27.109 28.738 -0.051 0.000 1.134 113 Q HN 0.488 nan 8.270 nan 0.000 0.411 114 M N 0.394 119.989 119.600 -0.008 0.000 2.561 114 M HA 0.157 4.637 4.480 -0.000 0.000 0.266 114 M C 0.679 176.884 176.300 -0.158 0.000 1.080 114 M CA -0.479 54.800 55.300 -0.035 0.000 0.993 114 M CB 0.842 33.408 32.600 -0.058 0.000 1.303 114 M HN 0.039 nan 8.290 nan 0.000 0.462 115 E N 1.039 121.226 120.200 -0.020 0.000 2.077 115 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 115 E C 1.879 178.441 176.600 -0.063 0.000 0.989 115 E CA 1.594 57.981 56.400 -0.021 0.000 0.800 115 E CB -0.453 29.270 29.700 0.040 0.000 0.746 115 E HN 0.725 nan 8.360 nan 0.000 0.452 116 H N 0.321 119.388 119.070 -0.005 0.000 2.457 116 H HA -0.010 4.546 4.556 -0.000 0.000 0.297 116 H C 1.987 177.285 175.328 -0.049 0.000 1.092 116 H CA 1.209 57.251 56.048 -0.010 0.000 1.309 116 H CB -0.744 29.026 29.762 0.014 0.000 1.382 116 H HN -0.014 nan 8.280 nan 0.000 0.535 117 V N 1.090 120.586 119.914 -0.698 0.000 2.591 117 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 117 V C 2.969 178.898 176.094 -0.276 0.000 1.053 117 V CA 0.964 62.959 62.300 -0.508 0.000 1.068 117 V CB -0.324 31.131 31.823 -0.613 0.000 0.689 117 V HN 0.213 nan 8.190 nan 0.000 0.462 118 V N 0.533 120.325 119.914 -0.204 0.000 2.237 118 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 118 V C 2.357 178.410 176.094 -0.067 0.000 1.046 118 V CA 2.353 64.588 62.300 -0.108 0.000 1.007 118 V CB -0.736 31.045 31.823 -0.071 0.000 0.638 118 V HN 0.547 nan 8.190 nan 0.000 0.445 119 D N -0.168 120.203 120.400 -0.048 0.000 2.133 119 D HA -0.196 4.444 4.640 -0.000 0.000 0.192 119 D C 2.183 178.481 176.300 -0.004 0.000 1.001 119 D CA 2.084 56.078 54.000 -0.011 0.000 0.844 119 D CB -0.672 40.135 40.800 0.013 0.000 0.944 119 D HN 0.377 nan 8.370 nan 0.000 0.447 120 T N -0.148 114.388 114.554 -0.031 0.000 2.881 120 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 120 T C 2.089 176.789 174.700 0.001 0.000 1.068 120 T CA 0.682 62.770 62.100 -0.019 0.000 1.131 120 T CB -0.282 68.547 68.868 -0.064 0.000 0.871 120 T HN 0.249 nan 8.240 nan 0.000 0.479 121 C N 0.835 120.113 119.300 -0.038 0.000 2.475 121 C HA 0.100 4.560 4.460 -0.000 0.000 0.279 121 C C 2.787 177.839 174.990 0.103 0.000 1.322 121 C CA 0.088 59.106 59.018 -0.001 0.000 1.734 121 C CB -0.773 26.928 27.740 -0.066 0.000 2.005 121 C HN 0.553 nan 8.230 nan 0.000 0.495 122 R N 1.188 121.722 120.500 0.057 0.000 2.075 122 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 122 R C 1.916 178.264 176.300 0.080 0.000 1.140 122 R CA 1.138 57.274 56.100 0.059 0.000 0.928 122 R CB -0.430 29.887 30.300 0.029 0.000 0.834 122 R HN 0.496 nan 8.270 nan 0.000 0.429 123 K N 0.092 120.536 120.400 0.073 0.000 2.678 123 K HA -0.165 4.155 4.320 -0.000 0.000 0.194 123 K C 1.096 177.770 176.600 0.124 0.000 1.031 123 K CA 0.733 57.063 56.287 0.072 0.000 0.961 123 K CB -0.071 32.466 32.500 0.062 0.000 0.793 123 K HN 0.185 nan 8.250 nan 0.000 0.492 124 F N -0.242 119.696 119.950 -0.020 0.000 2.711 124 F HA 0.231 4.758 4.527 -0.000 0.000 0.296 124 F C 0.798 176.589 175.800 -0.016 0.000 1.096 124 F CA -0.328 57.661 58.000 -0.019 0.000 1.280 124 F CB 0.588 39.571 39.000 -0.027 0.000 1.060 124 F HN -0.192 nan 8.300 nan 0.000 0.608 125 I N 2.781 123.366 120.570 0.026 0.000 2.848 125 I HA -0.048 4.122 4.170 -0.000 0.000 0.274 125 I C 0.861 176.919 176.117 -0.098 0.000 1.049 125 I CA 0.370 61.633 61.300 -0.062 0.000 2.038 125 I CB -0.451 37.566 38.000 0.028 0.000 1.403 125 I HN 0.131 nan 8.210 nan 0.000 0.847 126 K N 1.679 121.975 120.400 -0.174 0.000 2.273 126 K HA 0.255 4.575 4.320 -0.000 0.000 0.206 126 K C 1.455 177.947 176.600 -0.180 0.000 1.072 126 K CA 0.369 56.575 56.287 -0.134 0.000 0.953 126 K CB -0.048 32.392 32.500 -0.100 0.000 1.043 126 K HN 0.255 nan 8.250 nan 0.000 0.477 127 A N 2.424 125.062 122.820 -0.302 0.000 2.863 127 A HA 0.145 4.465 4.320 -0.000 0.000 0.246 127 A C 0.255 177.682 177.584 -0.262 0.000 1.772 127 A CA 0.516 52.376 52.037 -0.296 0.000 1.456 127 A CB -0.631 18.129 19.000 -0.399 0.000 0.930 127 A HN 0.188 nan 8.150 nan 0.000 0.630 128 S N 0.000 115.597 115.700 -0.172 0.000 2.498 128 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 128 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 128 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517