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 2zjb_1_B DATA FIRST_RESID 83 DATA SEQUENCE PGFLTAFEYS EKRKMVFHIT TGSQEFDKLL GGGIESMAIT EAFGEFRTGK DATA SEQUENCE TQLSHTLCVT AQLPGAGGYP GGKIIFIDTE NTFRPDRLRD IADRFNVDHD DATA SEQUENCE AVLDNVLYAR AYTSEHQVEL LDYVAAKFHE EAGIFKLLII DSIMALFRVD DATA SEQUENCE FSGRGELAER QQKLAQMLSR LQKISEEYNV AVFVTNQMXX XXXXXXXXXX DATA SEQUENCE XXXXXXXGHI LAHASTTRIS LRKGRGELRI AKIYDSPEMP ENEATFAITA DATA SEQUENCE GGIGDAKE 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 83 P HA 0.000 nan 4.420 nan 0.000 0.216 83 P C 0.000 177.051 177.300 -0.415 0.000 1.155 83 P CA 0.000 62.910 63.100 -0.317 0.000 0.800 83 P CB 0.000 31.542 31.700 -0.263 0.000 0.726 84 G N 0.767 109.152 108.800 -0.692 0.000 3.295 84 G HA2 0.473 4.432 3.960 -0.001 0.000 0.231 84 G HA3 0.473 4.432 3.960 -0.001 0.000 0.231 84 G C -0.270 174.413 174.900 -0.361 0.000 1.277 84 G CA 0.136 44.956 45.100 -0.467 0.000 1.013 84 G HN 0.378 nan 8.290 nan 0.000 0.509 85 F N -2.266 117.688 119.950 0.006 0.000 2.746 85 F HA 0.548 5.075 4.527 -0.001 0.000 0.311 85 F C -0.680 175.126 175.800 0.011 0.000 1.135 85 F CA -2.749 55.251 58.000 0.000 0.000 0.954 85 F CB 0.326 39.314 39.000 -0.019 0.000 1.276 85 F HN 0.049 nan 8.300 nan 0.000 0.440 86 L N 0.138 121.535 121.223 0.290 0.000 2.544 86 L HA 0.963 5.303 4.340 -0.001 0.000 0.256 86 L C 0.356 177.327 176.870 0.169 0.000 1.097 86 L CA -0.648 54.319 54.840 0.212 0.000 0.812 86 L CB 1.334 43.496 42.059 0.171 0.000 1.440 86 L HN 0.967 nan 8.230 nan 0.000 0.496 87 T N -2.636 112.013 114.554 0.157 0.000 2.899 87 T HA 0.503 4.852 4.350 -0.001 0.000 0.284 87 T C 1.071 175.856 174.700 0.143 0.000 1.004 87 T CA -0.141 62.042 62.100 0.138 0.000 1.043 87 T CB 1.489 70.465 68.868 0.179 0.000 1.013 87 T HN 0.839 nan 8.240 nan 0.000 0.518 88 A N 2.165 125.054 122.820 0.116 0.000 1.908 88 A HA 0.038 4.357 4.320 -0.001 0.000 0.218 88 A C 1.871 179.567 177.584 0.187 0.000 1.181 88 A CA 1.606 53.721 52.037 0.130 0.000 0.627 88 A CB -1.200 17.853 19.000 0.089 0.000 0.818 88 A HN 0.935 nan 8.150 nan 0.000 0.445 89 F N 1.011 121.009 119.950 0.079 0.000 2.031 89 F HA -0.157 4.370 4.527 -0.001 0.000 0.295 89 F C 2.185 178.033 175.800 0.080 0.000 1.133 89 F CA 2.224 60.264 58.000 0.067 0.000 1.188 89 F CB -0.692 38.335 39.000 0.045 0.000 0.974 89 F HN 0.358 nan 8.300 nan 0.000 0.473 90 E N -1.014 119.168 120.200 -0.030 0.000 2.147 90 E HA -0.330 4.020 4.350 -0.001 0.000 0.199 90 E C 2.072 178.600 176.600 -0.120 0.000 1.005 90 E CA 1.869 58.190 56.400 -0.132 0.000 0.810 90 E CB -0.675 29.085 29.700 0.100 0.000 0.736 90 E HN 0.616 nan 8.360 nan 0.000 0.460 91 Y N 1.150 121.376 120.300 -0.124 0.000 2.133 91 Y HA -0.209 4.340 4.550 -0.000 0.000 0.287 91 Y C 2.769 178.583 175.900 -0.144 0.000 1.134 91 Y CA 1.617 59.660 58.100 -0.095 0.000 1.133 91 Y CB -0.544 37.889 38.460 -0.046 0.000 0.987 91 Y HN -0.104 nan 8.280 nan 0.000 0.502 92 S N -0.116 115.511 115.700 -0.121 0.000 2.420 92 S HA -0.221 4.248 4.470 -0.001 0.000 0.237 92 S C 1.959 176.371 174.600 -0.312 0.000 1.023 92 S CA 1.483 59.559 58.200 -0.206 0.000 0.991 92 S CB -0.389 62.733 63.200 -0.129 0.000 0.792 92 S HN 0.543 nan 8.310 nan 0.000 0.488 93 E N 0.819 120.766 120.200 -0.421 0.000 2.038 93 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 93 E C 2.132 178.582 176.600 -0.249 0.000 1.000 93 E CA 1.263 57.444 56.400 -0.365 0.000 0.803 93 E CB -0.304 29.169 29.700 -0.378 0.000 0.750 93 E HN 0.343 nan 8.360 nan 0.000 0.448 94 K N 0.648 120.882 120.400 -0.277 0.000 2.026 94 K HA -0.051 4.268 4.320 -0.001 0.000 0.208 94 K C 2.089 178.535 176.600 -0.258 0.000 1.048 94 K CA 0.928 57.063 56.287 -0.253 0.000 0.929 94 K CB -0.293 32.028 32.500 -0.300 0.000 0.713 94 K HN -0.018 nan 8.250 nan 0.000 0.439 95 R N 0.643 120.927 120.500 -0.360 0.000 2.249 95 R HA -0.071 4.268 4.340 -0.001 0.000 0.230 95 R C 1.388 177.605 176.300 -0.140 0.000 1.121 95 R CA 0.767 56.708 56.100 -0.266 0.000 0.997 95 R CB -0.007 30.122 30.300 -0.285 0.000 0.867 95 R HN 0.069 nan 8.270 nan 0.000 0.465 96 K N -0.007 120.322 120.400 -0.119 0.000 2.442 96 K HA -0.060 4.260 4.320 -0.001 0.000 0.198 96 K C 1.530 178.124 176.600 -0.009 0.000 1.044 96 K CA 0.779 57.033 56.287 -0.056 0.000 0.948 96 K CB 0.139 32.605 32.500 -0.056 0.000 0.762 96 K HN 0.173 nan 8.250 nan 0.000 0.472 97 M N 0.017 119.611 119.600 -0.011 0.000 2.509 97 M HA 0.040 4.520 4.480 -0.001 0.000 0.250 97 M C 0.590 176.989 176.300 0.164 0.000 1.132 97 M CA 0.037 55.388 55.300 0.085 0.000 1.080 97 M CB -0.607 32.036 32.600 0.072 0.000 1.408 97 M HN -0.353 nan 8.290 nan 0.000 0.484 98 V N 4.373 124.283 119.914 -0.006 0.000 2.441 98 V HA -0.089 4.030 4.120 -0.001 0.000 0.279 98 V C -0.112 175.936 176.094 -0.077 0.000 0.990 98 V CA 0.267 62.475 62.300 -0.153 0.000 1.116 98 V CB -1.858 29.853 31.823 -0.186 0.000 0.977 98 V HN 0.281 nan 8.190 nan 0.000 0.470 99 F N 3.152 123.012 119.950 -0.150 0.000 2.522 99 F HA 0.665 5.191 4.527 -0.001 0.000 0.324 99 F C 0.036 175.646 175.800 -0.316 0.000 1.077 99 F CA -1.088 56.827 58.000 -0.142 0.000 0.944 99 F CB 0.978 39.912 39.000 -0.111 0.000 1.175 99 F HN 0.362 nan 8.300 nan 0.000 0.468 100 H N 3.044 122.031 119.070 -0.137 0.000 2.472 100 H HA 0.530 5.086 4.556 -0.000 0.000 0.335 100 H C -0.690 174.477 175.328 -0.269 0.000 1.136 100 H CA -0.525 55.387 56.048 -0.227 0.000 1.264 100 H CB 2.501 32.170 29.762 -0.155 0.000 1.486 100 H HN 0.574 nan 8.280 nan 0.000 0.517 101 I N 2.225 122.678 120.570 -0.195 0.000 2.382 101 I HA -0.005 4.165 4.170 -0.001 0.000 0.285 101 I C 0.888 176.917 176.117 -0.146 0.000 1.007 101 I CA -0.416 60.763 61.300 -0.203 0.000 1.142 101 I CB 1.709 39.583 38.000 -0.210 0.000 1.289 101 I HN 0.535 nan 8.210 nan 0.000 0.453 102 T N 3.215 117.730 114.554 -0.065 0.000 2.882 102 T HA -0.101 4.249 4.350 -0.001 0.000 0.330 102 T C 1.432 176.035 174.700 -0.161 0.000 1.075 102 T CA 1.007 63.065 62.100 -0.071 0.000 1.129 102 T CB 0.522 69.416 68.868 0.042 0.000 1.071 102 T HN 0.868 nan 8.240 nan 0.000 0.531 103 T N 0.789 115.205 114.554 -0.230 0.000 3.037 103 T HA 0.400 4.750 4.350 -0.001 0.000 0.252 103 T C 1.731 176.377 174.700 -0.090 0.000 1.073 103 T CA 0.812 62.709 62.100 -0.339 0.000 1.091 103 T CB -0.080 68.343 68.868 -0.743 0.000 0.935 103 T HN 1.494 nan 8.240 nan 0.000 0.488 104 G N 0.824 109.637 108.800 0.022 0.000 2.259 104 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.217 104 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.217 104 G C 0.324 175.309 174.900 0.142 0.000 1.001 104 G CA 0.158 45.347 45.100 0.149 0.000 0.627 104 G HN 0.998 nan 8.290 nan 0.000 0.501 105 S N 0.819 116.605 115.700 0.144 0.000 2.474 105 S HA 0.533 5.002 4.470 -0.001 0.000 0.320 105 S C 1.370 176.082 174.600 0.186 0.000 1.067 105 S CA 0.427 58.755 58.200 0.212 0.000 1.127 105 S CB 1.050 64.462 63.200 0.353 0.000 0.971 105 S HN 0.403 nan 8.310 nan 0.000 0.472 106 Q N 2.708 122.584 119.800 0.126 0.000 2.096 106 Q HA -0.227 4.113 4.340 -0.001 0.000 0.208 106 Q C 1.571 177.645 176.000 0.122 0.000 0.993 106 Q CA 2.028 57.887 55.803 0.093 0.000 0.862 106 Q CB -0.156 28.620 28.738 0.063 0.000 0.915 106 Q HN 0.846 nan 8.270 nan 0.000 0.416 107 E N -0.403 119.888 120.200 0.152 0.000 2.472 107 E HA -0.127 4.222 4.350 -0.001 0.000 0.200 107 E C 1.297 178.045 176.600 0.247 0.000 1.046 107 E CA 0.200 56.693 56.400 0.156 0.000 0.871 107 E CB 0.017 29.793 29.700 0.126 0.000 0.806 107 E HN 0.408 nan 8.360 nan 0.000 0.533 108 F N 0.321 120.321 119.950 0.083 0.000 2.274 108 F HA -0.091 4.435 4.527 -0.001 0.000 0.288 108 F C 1.672 177.478 175.800 0.009 0.000 1.069 108 F CA 0.124 58.164 58.000 0.066 0.000 1.343 108 F CB 0.340 39.345 39.000 0.007 0.000 1.089 108 F HN -0.041 nan 8.300 nan 0.000 0.517 109 D N 1.065 121.522 120.400 0.094 0.000 2.182 109 D HA -0.230 4.409 4.640 -0.001 0.000 0.201 109 D C 1.912 178.206 176.300 -0.011 0.000 0.986 109 D CA 1.142 55.103 54.000 -0.064 0.000 0.847 109 D CB -0.318 40.448 40.800 -0.056 0.000 0.942 109 D HN 0.321 nan 8.370 nan 0.000 0.467 110 K N 0.623 121.054 120.400 0.052 0.000 2.097 110 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 110 K C 2.305 178.939 176.600 0.057 0.000 1.050 110 K CA 0.431 56.739 56.287 0.035 0.000 0.938 110 K CB -0.094 32.435 32.500 0.050 0.000 0.718 110 K HN 0.090 nan 8.250 nan 0.000 0.442 111 L N 0.548 121.849 121.223 0.130 0.000 2.131 111 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 111 L C 1.174 178.103 176.870 0.098 0.000 1.092 111 L CA 0.718 55.644 54.840 0.142 0.000 0.759 111 L CB -0.045 42.166 42.059 0.252 0.000 0.903 111 L HN 0.228 nan 8.230 nan 0.000 0.435 112 L N -0.630 120.629 121.223 0.061 0.000 2.700 112 L HA 0.273 4.613 4.340 -0.001 0.000 0.234 112 L C 1.321 178.201 176.870 0.016 0.000 1.156 112 L CA 0.209 55.064 54.840 0.026 0.000 0.946 112 L CB -0.935 41.087 42.059 -0.062 0.000 1.216 112 L HN 0.208 nan 8.230 nan 0.000 0.493 113 G N 0.708 109.481 108.800 -0.045 0.000 2.393 113 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.299 113 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.299 113 G C 1.025 175.667 174.900 -0.431 0.000 0.990 113 G CA 0.755 45.759 45.100 -0.159 0.000 1.118 113 G HN 0.902 nan 8.290 nan 0.000 0.513 114 G N -2.259 106.373 108.800 -0.279 0.000 2.227 114 G HA2 0.496 4.455 3.960 -0.001 0.000 0.168 114 G HA3 0.496 4.455 3.960 -0.001 0.000 0.168 114 G C 1.537 176.385 174.900 -0.086 0.000 1.006 114 G CA 0.613 45.531 45.100 -0.303 0.000 0.684 114 G HN 2.903 nan 8.290 nan 0.000 0.489 115 G N -0.039 108.706 108.800 -0.090 0.000 2.508 115 G HA2 0.052 4.012 3.960 -0.001 0.000 0.220 115 G HA3 0.052 4.012 3.960 -0.001 0.000 0.220 115 G C 0.030 174.819 174.900 -0.185 0.000 1.287 115 G CA -0.289 44.674 45.100 -0.229 0.000 0.916 115 G HN 1.105 nan 8.290 nan 0.000 0.574 116 I N 1.881 122.253 120.570 -0.330 0.000 2.752 116 I HA 0.195 4.365 4.170 -0.001 0.000 0.289 116 I C 0.960 176.877 176.117 -0.333 0.000 1.197 116 I CA 0.631 61.729 61.300 -0.337 0.000 1.432 116 I CB 0.622 38.387 38.000 -0.391 0.000 1.359 116 I HN 0.706 nan 8.210 nan 0.000 0.571 117 E N 4.286 124.253 120.200 -0.389 0.000 2.191 117 E HA 0.300 4.650 4.350 -0.001 0.000 0.274 117 E C -0.532 175.730 176.600 -0.564 0.000 0.948 117 E CA -0.517 55.505 56.400 -0.629 0.000 0.802 117 E CB 1.594 30.947 29.700 -0.578 0.000 1.137 117 E HN 0.611 nan 8.360 nan 0.000 0.397 118 S N 3.481 118.719 115.700 -0.769 0.000 2.603 118 S HA 0.155 4.625 4.470 -0.001 0.000 0.268 118 S C 0.603 174.949 174.600 -0.424 0.000 1.317 118 S CA 0.027 57.782 58.200 -0.741 0.000 1.012 118 S CB 0.133 62.522 63.200 -1.353 0.000 0.926 118 S HN 0.820 nan 8.310 nan 0.000 0.539 119 M N 0.288 119.721 119.600 -0.278 0.000 2.461 119 M HA -0.242 4.238 4.480 -0.001 0.000 0.203 119 M C -0.317 175.908 176.300 -0.124 0.000 0.428 119 M CA 0.860 56.072 55.300 -0.147 0.000 0.509 119 M CB -2.078 30.438 32.600 -0.139 0.000 1.851 119 M HN 0.726 nan 8.290 nan 0.000 0.834 120 A N 0.478 123.217 122.820 -0.135 0.000 2.532 120 A HA 0.725 5.045 4.320 -0.001 0.000 0.296 120 A C -0.481 177.049 177.584 -0.089 0.000 1.058 120 A CA -0.688 51.282 52.037 -0.112 0.000 0.729 120 A CB 1.162 20.081 19.000 -0.135 0.000 1.285 120 A HN 0.319 nan 8.150 nan 0.000 0.396 121 I N 2.709 123.238 120.570 -0.068 0.000 2.379 121 I HA 0.223 4.393 4.170 -0.001 0.000 0.290 121 I C 0.275 176.382 176.117 -0.016 0.000 1.063 121 I CA 0.420 61.694 61.300 -0.043 0.000 1.351 121 I CB 1.208 39.175 38.000 -0.055 0.000 1.410 121 I HN 0.632 nan 8.210 nan 0.000 0.505 122 T N 6.182 120.761 114.554 0.041 0.000 2.902 122 T HA 0.313 4.662 4.350 -0.001 0.000 0.283 122 T C -0.293 174.526 174.700 0.199 0.000 1.009 122 T CA -0.548 61.616 62.100 0.107 0.000 1.051 122 T CB 1.780 70.708 68.868 0.101 0.000 0.999 122 T HN 0.553 nan 8.240 nan 0.000 0.474 123 E N 0.620 120.935 120.200 0.192 0.000 2.244 123 E HA 0.665 5.015 4.350 -0.001 0.000 0.266 123 E C -1.359 175.421 176.600 0.300 0.000 0.914 123 E CA -1.069 55.438 56.400 0.178 0.000 0.794 123 E CB 1.445 31.224 29.700 0.131 0.000 1.210 123 E HN 0.673 nan 8.360 nan 0.000 0.414 124 A N 3.652 126.598 122.820 0.210 0.000 2.277 124 A HA 0.422 4.742 4.320 -0.001 0.000 0.318 124 A C -1.444 176.305 177.584 0.275 0.000 1.339 124 A CA -0.448 51.753 52.037 0.273 0.000 0.875 124 A CB -0.055 19.022 19.000 0.128 0.000 1.158 124 A HN 0.462 nan 8.150 nan 0.000 0.514 125 F N 2.644 122.639 119.950 0.075 0.000 2.335 125 F HA 0.559 5.085 4.527 -0.001 0.000 0.365 125 F C 0.893 176.721 175.800 0.048 0.000 1.122 125 F CA -0.270 57.741 58.000 0.019 0.000 1.151 125 F CB 1.278 40.254 39.000 -0.041 0.000 1.282 125 F HN 0.626 nan 8.300 nan 0.000 0.513 126 G N 3.144 111.947 108.800 0.005 0.000 2.658 126 G HA2 0.353 4.312 3.960 -0.001 0.000 0.292 126 G HA3 0.353 4.312 3.960 -0.001 0.000 0.292 126 G C -1.118 173.785 174.900 0.005 0.000 1.320 126 G CA -0.542 44.586 45.100 0.046 0.000 0.933 126 G HN 0.314 nan 8.290 nan 0.000 0.476 127 E N -0.605 119.630 120.200 0.058 0.000 2.622 127 E HA 0.212 4.561 4.350 -0.001 0.000 0.255 127 E C 0.762 177.455 176.600 0.155 0.000 1.313 127 E CA -0.728 55.726 56.400 0.090 0.000 1.011 127 E CB 0.691 30.445 29.700 0.089 0.000 1.173 127 E HN 0.155 nan 8.360 nan 0.000 0.601 128 F N 1.009 120.952 119.950 -0.012 0.000 2.063 128 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 128 F C 1.298 177.105 175.800 0.011 0.000 1.109 128 F CA 1.599 59.596 58.000 -0.005 0.000 1.212 128 F CB 0.198 39.196 39.000 -0.003 0.000 0.973 128 F HN 0.125 nan 8.300 nan 0.000 0.480 129 R N 0.849 121.457 120.500 0.179 0.000 2.332 129 R HA 0.319 4.659 4.340 -0.001 0.000 0.306 129 R C -0.740 175.615 176.300 0.092 0.000 1.117 129 R CA -0.036 56.121 56.100 0.095 0.000 1.108 129 R CB 0.496 30.859 30.300 0.105 0.000 1.126 129 R HN 0.008 nan 8.270 nan 0.000 0.548 130 T N -0.438 114.168 114.554 0.086 0.000 2.887 130 T HA 0.286 4.635 4.350 -0.001 0.000 0.288 130 T C 1.250 176.037 174.700 0.146 0.000 1.021 130 T CA -0.570 61.600 62.100 0.117 0.000 1.000 130 T CB 2.080 71.019 68.868 0.119 0.000 1.034 130 T HN 0.586 nan 8.240 nan 0.000 0.467 131 G N 1.092 110.011 108.800 0.199 0.000 2.776 131 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.209 131 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.209 131 G C 1.382 176.430 174.900 0.246 0.000 1.145 131 G CA 0.354 45.593 45.100 0.233 0.000 0.791 131 G HN 0.804 nan 8.290 nan 0.000 0.530 132 K N 0.160 120.703 120.400 0.238 0.000 2.020 132 K HA -0.157 4.162 4.320 -0.001 0.000 0.212 132 K C 2.131 178.887 176.600 0.261 0.000 1.050 132 K CA 1.827 58.275 56.287 0.268 0.000 0.929 132 K CB -1.255 31.363 32.500 0.198 0.000 0.714 132 K HN 0.077 nan 8.250 nan 0.000 0.443 133 T N 1.485 116.167 114.554 0.214 0.000 2.760 133 T HA -0.177 4.172 4.350 -0.001 0.000 0.269 133 T C 1.907 176.856 174.700 0.415 0.000 1.047 133 T CA 1.792 64.049 62.100 0.261 0.000 1.139 133 T CB -0.198 68.794 68.868 0.207 0.000 0.855 133 T HN 0.345 nan 8.240 nan 0.000 0.471 134 Q N 0.451 120.450 119.800 0.332 0.000 2.089 134 Q HA 0.213 4.553 4.340 -0.001 0.000 0.195 134 Q C 2.490 178.697 176.000 0.345 0.000 0.963 134 Q CA 0.552 56.553 55.803 0.331 0.000 0.834 134 Q CB -0.909 27.948 28.738 0.198 0.000 0.906 134 Q HN 0.445 nan 8.270 nan 0.000 0.452 135 L N 1.358 122.746 121.223 0.276 0.000 2.051 135 L HA -0.261 4.078 4.340 -0.001 0.000 0.214 135 L C 2.231 179.259 176.870 0.264 0.000 1.076 135 L CA 1.403 56.373 54.840 0.217 0.000 0.758 135 L CB -0.225 41.970 42.059 0.227 0.000 0.890 135 L HN 0.133 nan 8.230 nan 0.000 0.433 136 S N -1.152 114.767 115.700 0.365 0.000 2.370 136 S HA -0.253 4.217 4.470 -0.001 0.000 0.226 136 S C 1.591 176.342 174.600 0.252 0.000 1.033 136 S CA 1.702 60.079 58.200 0.295 0.000 1.011 136 S CB -0.588 62.745 63.200 0.222 0.000 0.852 136 S HN 0.624 nan 8.310 nan 0.000 0.457 137 H N 1.342 120.589 119.070 0.294 0.000 2.284 137 H HA 0.016 4.571 4.556 -0.001 0.000 0.304 137 H C 2.544 177.945 175.328 0.121 0.000 1.069 137 H CA 1.670 57.853 56.048 0.225 0.000 1.327 137 H CB -1.126 28.743 29.762 0.178 0.000 1.387 137 H HN 0.240 nan 8.280 nan 0.000 0.498 138 T N 1.762 116.451 114.554 0.226 0.000 2.527 138 T HA -0.284 4.066 4.350 -0.001 0.000 0.258 138 T C 2.086 176.782 174.700 -0.007 0.000 1.175 138 T CA 2.014 64.153 62.100 0.066 0.000 1.168 138 T CB -0.801 68.102 68.868 0.059 0.000 0.860 138 T HN 0.204 nan 8.240 nan 0.000 0.429 139 L N 0.329 121.553 121.223 0.003 0.000 2.351 139 L HA -0.116 4.223 4.340 -0.001 0.000 0.220 139 L C 2.755 179.633 176.870 0.012 0.000 1.127 139 L CA 0.591 55.412 54.840 -0.031 0.000 0.786 139 L CB -0.910 41.109 42.059 -0.066 0.000 0.914 139 L HN 0.459 nan 8.230 nan 0.000 0.443 140 C N -1.213 118.124 119.300 0.060 0.000 2.449 140 C HA -0.043 4.417 4.460 -0.001 0.000 0.283 140 C C 2.465 177.481 174.990 0.044 0.000 1.453 140 C CA 0.292 59.359 59.018 0.081 0.000 1.779 140 C CB -0.649 27.168 27.740 0.128 0.000 1.779 140 C HN 0.376 nan 8.230 nan 0.000 0.546 141 V N 0.284 120.185 119.914 -0.023 0.000 2.868 141 V HA -0.059 4.061 4.120 -0.001 0.000 0.227 141 V C 2.580 178.589 176.094 -0.140 0.000 1.136 141 V CA 1.837 64.069 62.300 -0.114 0.000 1.206 141 V CB -1.502 30.161 31.823 -0.266 0.000 0.997 141 V HN 0.474 nan 8.190 nan 0.000 0.505 142 T N 1.383 115.805 114.554 -0.221 0.000 2.693 142 T HA -0.337 4.012 4.350 -0.001 0.000 0.263 142 T C 1.298 176.043 174.700 0.075 0.000 1.046 142 T CA 1.944 63.989 62.100 -0.091 0.000 1.160 142 T CB -0.893 67.946 68.868 -0.047 0.000 0.853 142 T HN 0.719 nan 8.240 nan 0.000 0.462 143 A N 1.069 123.945 122.820 0.094 0.000 2.958 143 A HA 0.414 4.734 4.320 -0.001 0.000 0.247 143 A C 1.313 178.986 177.584 0.148 0.000 1.679 143 A CA -0.074 52.104 52.037 0.234 0.000 1.345 143 A CB -0.652 18.462 19.000 0.189 0.000 1.013 143 A HN 0.796 nan 8.150 nan 0.000 0.641 144 Q N -0.770 119.076 119.800 0.077 0.000 1.692 144 Q HA 0.133 4.472 4.340 -0.001 0.000 0.181 144 Q C -0.673 175.315 176.000 -0.020 0.000 0.663 144 Q CA -0.413 55.386 55.803 -0.007 0.000 0.747 144 Q CB 0.211 28.947 28.738 -0.002 0.000 1.202 144 Q HN 0.432 nan 8.270 nan 0.000 0.392 145 L N 3.829 125.079 121.223 0.046 0.000 2.283 145 L HA 0.415 4.755 4.340 -0.001 0.000 0.287 145 L C -2.304 174.600 176.870 0.056 0.000 1.073 145 L CA -1.539 53.355 54.840 0.090 0.000 0.822 145 L CB -0.509 41.691 42.059 0.235 0.000 1.186 145 L HN -0.143 nan 8.230 nan 0.000 0.436 146 P HA 0.116 nan 4.420 nan 0.000 0.263 146 P C 0.274 177.610 177.300 0.060 0.000 1.175 146 P CA 0.340 63.397 63.100 -0.073 0.000 0.761 146 P CB 0.750 32.404 31.700 -0.077 0.000 0.794 147 G N 1.053 109.935 108.800 0.138 0.000 2.949 147 G HA2 0.628 4.588 3.960 -0.001 0.000 0.285 147 G HA3 0.628 4.588 3.960 -0.001 0.000 0.285 147 G C -0.855 174.141 174.900 0.160 0.000 1.395 147 G CA -0.402 44.809 45.100 0.186 0.000 0.901 147 G HN 0.580 nan 8.290 nan 0.000 0.519 148 A N -1.496 121.395 122.820 0.119 0.000 2.609 148 A HA 0.450 4.769 4.320 -0.001 0.000 0.235 148 A C 1.806 179.462 177.584 0.120 0.000 1.092 148 A CA 1.821 53.908 52.037 0.084 0.000 0.780 148 A CB -0.723 18.303 19.000 0.043 0.000 1.031 148 A HN 2.761 nan 8.150 nan 0.000 0.515 149 G N -0.853 107.999 108.800 0.086 0.000 2.203 149 G HA2 0.154 4.114 3.960 -0.001 0.000 0.263 149 G HA3 0.154 4.114 3.960 -0.001 0.000 0.263 149 G C 1.694 176.660 174.900 0.111 0.000 1.012 149 G CA 1.100 46.262 45.100 0.104 0.000 0.749 149 G HN 2.848 nan 8.290 nan 0.000 0.512 150 G N -1.363 107.485 108.800 0.080 0.000 2.321 150 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.287 150 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.287 150 G C 0.349 175.273 174.900 0.039 0.000 1.018 150 G CA 0.898 46.023 45.100 0.042 0.000 0.855 150 G HN 2.128 nan 8.290 nan 0.000 0.507 151 Y N 0.944 121.227 120.300 -0.029 0.000 2.605 151 Y HA 0.396 4.945 4.550 -0.001 0.000 0.336 151 Y C -0.635 175.202 175.900 -0.106 0.000 1.111 151 Y CA -1.799 56.248 58.100 -0.089 0.000 1.422 151 Y CB 0.830 39.279 38.460 -0.019 0.000 1.193 151 Y HN 0.097 nan 8.280 nan 0.000 0.526 152 P HA 0.081 nan 4.420 nan 0.000 0.205 152 P C -0.400 176.418 177.300 -0.802 0.000 1.193 152 P CA 2.038 64.783 63.100 -0.591 0.000 0.929 152 P CB 0.030 31.454 31.700 -0.460 0.000 0.772 153 G N -2.579 105.562 108.800 -1.098 0.000 2.397 153 G HA2 0.441 4.401 3.960 -0.001 0.000 0.453 153 G HA3 0.441 4.401 3.960 -0.001 0.000 0.453 153 G C -0.695 173.995 174.900 -0.349 0.000 1.579 153 G CA -0.536 44.138 45.100 -0.711 0.000 0.906 153 G HN 0.477 nan 8.290 nan 0.000 0.675 154 G N 0.533 109.259 108.800 -0.124 0.000 2.827 154 G HA2 0.753 4.712 3.960 -0.001 0.000 0.296 154 G HA3 0.753 4.712 3.960 -0.001 0.000 0.296 154 G C -0.375 174.518 174.900 -0.012 0.000 1.362 154 G CA -0.765 44.282 45.100 -0.090 0.000 0.809 154 G HN 0.577 nan 8.290 nan 0.000 0.522 155 K N -0.846 119.508 120.400 -0.078 0.000 2.185 155 K HA 0.431 4.750 4.320 -0.001 0.000 0.245 155 K C -0.130 176.668 176.600 0.331 0.000 1.035 155 K CA 0.258 56.536 56.287 -0.015 0.000 0.847 155 K CB 0.217 32.363 32.500 -0.591 0.000 1.056 155 K HN 0.393 nan 8.250 nan 0.000 0.518 156 I N 0.374 121.259 120.570 0.525 0.000 2.918 156 I HA 0.247 4.417 4.170 -0.001 0.000 0.301 156 I C -0.902 175.360 176.117 0.242 0.000 1.312 156 I CA -0.808 60.714 61.300 0.370 0.000 1.007 156 I CB 2.091 40.204 38.000 0.188 0.000 1.281 156 I HN 0.200 nan 8.210 nan 0.000 0.440 157 I N 4.048 124.615 120.570 -0.005 0.000 2.411 157 I HA 0.322 4.491 4.170 -0.001 0.000 0.284 157 I C -1.130 174.940 176.117 -0.079 0.000 1.012 157 I CA -0.248 60.975 61.300 -0.129 0.000 1.119 157 I CB 1.500 39.277 38.000 -0.371 0.000 1.261 157 I HN 0.413 nan 8.210 nan 0.000 0.448 158 F N 7.402 127.267 119.950 -0.142 0.000 2.361 158 F HA 0.520 5.047 4.527 -0.001 0.000 0.364 158 F C -0.024 175.718 175.800 -0.097 0.000 1.117 158 F CA -0.583 57.313 58.000 -0.173 0.000 1.071 158 F CB 0.910 39.679 39.000 -0.385 0.000 1.188 158 F HN 0.256 nan 8.300 nan 0.000 0.464 159 I N 5.388 126.022 120.570 0.108 0.000 2.328 159 I HA 0.171 4.341 4.170 -0.001 0.000 0.287 159 I C -0.809 175.417 176.117 0.182 0.000 1.012 159 I CA -0.509 60.819 61.300 0.047 0.000 1.195 159 I CB 1.003 38.925 38.000 -0.130 0.000 1.350 159 I HN 0.442 nan 8.210 nan 0.000 0.464 160 D N 4.324 124.859 120.400 0.225 0.000 2.280 160 D HA 0.223 4.863 4.640 -0.001 0.000 0.236 160 D C 0.977 177.321 176.300 0.073 0.000 1.082 160 D CA -0.193 53.968 54.000 0.269 0.000 0.834 160 D CB 1.590 42.658 40.800 0.448 0.000 1.100 160 D HN 0.635 nan 8.370 nan 0.000 0.486 161 T N 0.338 114.935 114.554 0.071 0.000 2.988 161 T HA 0.003 4.353 4.350 -0.001 0.000 0.240 161 T C 1.294 176.034 174.700 0.066 0.000 1.014 161 T CA 0.036 62.154 62.100 0.030 0.000 1.155 161 T CB -0.108 68.760 68.868 -0.000 0.000 0.872 161 T HN 0.231 nan 8.240 nan 0.000 0.440 162 E N 1.919 122.162 120.200 0.072 0.000 2.396 162 E HA -0.087 4.263 4.350 -0.001 0.000 0.200 162 E C 0.631 177.288 176.600 0.094 0.000 1.023 162 E CA 0.590 57.030 56.400 0.066 0.000 0.857 162 E CB -0.609 29.124 29.700 0.055 0.000 0.775 162 E HN 0.697 nan 8.360 nan 0.000 0.525 163 N N 0.059 118.843 118.700 0.140 0.000 2.738 163 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 163 N C -0.603 174.991 175.510 0.140 0.000 1.047 163 N CA 1.166 54.315 53.050 0.165 0.000 0.707 163 N CB -1.275 37.294 38.487 0.137 0.000 0.937 163 N HN 0.011 nan 8.380 nan 0.000 0.545 164 T N -0.434 114.216 114.554 0.160 0.000 3.170 164 T HA 0.138 4.488 4.350 -0.001 0.000 0.288 164 T C 0.100 174.911 174.700 0.185 0.000 0.992 164 T CA -0.447 61.736 62.100 0.139 0.000 0.909 164 T CB -0.238 68.713 68.868 0.140 0.000 1.133 164 T HN 0.411 nan 8.240 nan 0.000 0.530 165 F N 3.988 123.873 119.950 -0.108 0.000 2.502 165 F HA 0.333 4.860 4.527 -0.001 0.000 0.371 165 F C 0.045 175.709 175.800 -0.227 0.000 1.083 165 F CA -0.778 56.991 58.000 -0.386 0.000 1.174 165 F CB 0.376 38.716 39.000 -1.100 0.000 1.096 165 F HN -0.243 nan 8.300 nan 0.000 0.545 166 R N 7.654 128.039 120.500 -0.192 0.000 2.335 166 R HA 0.209 4.549 4.340 -0.001 0.000 0.302 166 R C -2.232 173.758 176.300 -0.515 0.000 1.147 166 R CA -1.817 54.017 56.100 -0.443 0.000 1.111 166 R CB 0.812 30.972 30.300 -0.234 0.000 1.122 166 R HN 0.473 nan 8.270 nan 0.000 0.557 167 P HA -0.264 nan 4.420 nan 0.000 0.216 167 P C 1.121 178.297 177.300 -0.207 0.000 1.154 167 P CA 1.285 64.111 63.100 -0.457 0.000 0.865 167 P CB 0.207 31.640 31.700 -0.445 0.000 0.789 168 D N -0.836 119.427 120.400 -0.228 0.000 2.239 168 D HA -0.256 4.384 4.640 -0.001 0.000 0.202 168 D C 1.844 178.065 176.300 -0.132 0.000 0.993 168 D CA 1.163 55.068 54.000 -0.157 0.000 0.874 168 D CB -0.132 40.577 40.800 -0.152 0.000 0.922 168 D HN -0.044 nan 8.370 nan 0.000 0.464 169 R N 0.179 120.588 120.500 -0.153 0.000 2.119 169 R HA 0.076 4.415 4.340 -0.001 0.000 0.222 169 R C 2.572 178.844 176.300 -0.048 0.000 1.088 169 R CA 0.177 56.191 56.100 -0.143 0.000 0.984 169 R CB -0.649 29.456 30.300 -0.324 0.000 0.884 169 R HN 0.368 nan 8.270 nan 0.000 0.447 170 L N 0.573 121.809 121.223 0.021 0.000 1.988 170 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 170 L C 2.467 179.369 176.870 0.054 0.000 1.071 170 L CA 1.826 56.716 54.840 0.083 0.000 0.744 170 L CB -0.599 41.550 42.059 0.149 0.000 0.893 170 L HN 0.162 nan 8.230 nan 0.000 0.433 171 R N -0.088 120.424 120.500 0.019 0.000 2.261 171 R HA -0.215 4.125 4.340 -0.001 0.000 0.236 171 R C 1.543 177.817 176.300 -0.044 0.000 1.141 171 R CA 1.819 57.916 56.100 -0.005 0.000 1.001 171 R CB -0.633 29.578 30.300 -0.147 0.000 0.866 171 R HN 0.305 nan 8.270 nan 0.000 0.468 172 D N 0.684 121.067 120.400 -0.029 0.000 2.162 172 D HA 0.003 4.643 4.640 -0.001 0.000 0.203 172 D C 1.747 178.080 176.300 0.056 0.000 0.967 172 D CA 0.925 54.917 54.000 -0.013 0.000 0.840 172 D CB 0.150 40.932 40.800 -0.030 0.000 0.972 172 D HN 0.361 nan 8.370 nan 0.000 0.482 173 I N 0.164 120.776 120.570 0.069 0.000 2.400 173 I HA -0.008 4.162 4.170 -0.001 0.000 0.248 173 I C 2.427 178.637 176.117 0.154 0.000 1.109 173 I CA 0.625 61.987 61.300 0.103 0.000 1.425 173 I CB -0.327 37.695 38.000 0.038 0.000 1.094 173 I HN -0.044 nan 8.210 nan 0.000 0.425 174 A N 1.059 123.953 122.820 0.124 0.000 2.054 174 A HA -0.300 4.020 4.320 -0.001 0.000 0.223 174 A C 1.863 179.587 177.584 0.234 0.000 1.169 174 A CA 2.261 54.391 52.037 0.155 0.000 0.655 174 A CB -0.708 18.397 19.000 0.176 0.000 0.812 174 A HN 0.424 nan 8.150 nan 0.000 0.462 175 D N -0.765 119.781 120.400 0.244 0.000 2.078 175 D HA -0.170 4.469 4.640 -0.001 0.000 0.193 175 D C 1.985 178.408 176.300 0.205 0.000 0.990 175 D CA 1.359 55.487 54.000 0.214 0.000 0.827 175 D CB -0.424 40.487 40.800 0.185 0.000 0.975 175 D HN 0.508 nan 8.370 nan 0.000 0.451 176 R N -0.301 120.350 120.500 0.252 0.000 2.316 176 R HA -0.137 4.203 4.340 -0.001 0.000 0.232 176 R C 0.673 177.065 176.300 0.153 0.000 1.137 176 R CA 0.769 56.998 56.100 0.215 0.000 1.012 176 R CB -0.075 30.398 30.300 0.288 0.000 0.859 176 R HN 0.130 nan 8.270 nan 0.000 0.474 177 F N 0.168 120.145 119.950 0.045 0.000 2.724 177 F HA 0.274 4.802 4.527 0.001 0.000 0.310 177 F C -0.016 175.796 175.800 0.019 0.000 1.107 177 F CA -0.829 57.191 58.000 0.034 0.000 1.218 177 F CB 0.210 39.234 39.000 0.040 0.000 1.042 177 F HN -0.073 nan 8.300 nan 0.000 0.540 178 N N 1.629 120.427 118.700 0.162 0.000 2.669 178 N HA -0.155 4.585 4.740 -0.001 0.000 0.266 178 N C -0.919 174.623 175.510 0.054 0.000 1.024 178 N CA 0.450 53.547 53.050 0.078 0.000 0.766 178 N CB -1.076 37.434 38.487 0.037 0.000 0.898 178 N HN 0.056 nan 8.380 nan 0.000 0.548 179 V N -0.146 119.794 119.914 0.043 0.000 2.823 179 V HA 0.248 4.367 4.120 -0.001 0.000 0.312 179 V C 0.400 176.405 176.094 -0.148 0.000 1.072 179 V CA -0.971 61.322 62.300 -0.011 0.000 0.937 179 V CB 2.386 34.236 31.823 0.045 0.000 1.013 179 V HN 0.179 nan 8.190 nan 0.000 0.430 180 D N 1.631 121.943 120.400 -0.147 0.000 2.533 180 D HA -0.005 4.634 4.640 -0.001 0.000 0.236 180 D C 1.153 177.354 176.300 -0.165 0.000 1.137 180 D CA 0.504 54.375 54.000 -0.214 0.000 0.867 180 D CB 0.602 41.345 40.800 -0.094 0.000 1.170 180 D HN 0.588 nan 8.370 nan 0.000 0.474 181 H N 2.790 121.873 119.070 0.021 0.000 2.261 181 H HA -0.116 4.440 4.556 -0.001 0.000 0.301 181 H C 1.415 176.755 175.328 0.019 0.000 1.067 181 H CA 1.197 57.257 56.048 0.020 0.000 1.297 181 H CB -0.365 29.405 29.762 0.015 0.000 1.377 181 H HN 0.594 nan 8.280 nan 0.000 0.492 182 D N 1.228 121.712 120.400 0.139 0.000 2.203 182 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 182 D C 2.050 178.383 176.300 0.055 0.000 0.997 182 D CA 1.184 55.231 54.000 0.079 0.000 0.863 182 D CB 0.026 40.859 40.800 0.055 0.000 0.928 182 D HN 0.335 nan 8.370 nan 0.000 0.458 183 A N 0.514 123.354 122.820 0.034 0.000 1.824 183 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 183 A C 2.687 180.293 177.584 0.037 0.000 1.209 183 A CA 2.325 54.373 52.037 0.019 0.000 0.614 183 A CB -1.179 17.818 19.000 -0.005 0.000 0.852 183 A HN 0.150 nan 8.150 nan 0.000 0.447 184 V N 0.587 120.528 119.914 0.044 0.000 2.252 184 V HA -0.322 3.798 4.120 -0.001 0.000 0.255 184 V C 2.402 178.546 176.094 0.083 0.000 1.071 184 V CA 2.089 64.424 62.300 0.059 0.000 1.050 184 V CB -1.027 30.840 31.823 0.074 0.000 0.654 184 V HN 0.542 nan 8.190 nan 0.000 0.448 185 L N -0.184 121.095 121.223 0.093 0.000 2.549 185 L HA -0.094 4.246 4.340 -0.001 0.000 0.229 185 L C 1.918 178.848 176.870 0.101 0.000 1.158 185 L CA 1.698 56.602 54.840 0.106 0.000 0.842 185 L CB -1.141 40.969 42.059 0.086 0.000 0.952 185 L HN 0.499 nan 8.230 nan 0.000 0.452 186 D N -0.965 119.482 120.400 0.077 0.000 2.389 186 D HA -0.046 4.594 4.640 -0.001 0.000 0.206 186 D C 1.446 177.784 176.300 0.064 0.000 1.055 186 D CA 0.155 54.195 54.000 0.067 0.000 0.856 186 D CB 0.440 41.264 40.800 0.041 0.000 0.957 186 D HN 0.180 nan 8.370 nan 0.000 0.509 187 N N 0.112 118.852 118.700 0.067 0.000 2.398 187 N HA 0.012 4.751 4.740 -0.001 0.000 0.188 187 N C -0.508 175.073 175.510 0.119 0.000 1.122 187 N CA 0.190 53.277 53.050 0.061 0.000 0.866 187 N CB 1.297 39.810 38.487 0.044 0.000 0.970 187 N HN -0.017 nan 8.380 nan 0.000 0.462 188 V N 1.451 121.454 119.914 0.150 0.000 2.789 188 V HA 0.393 4.512 4.120 -0.001 0.000 0.311 188 V C -0.421 175.802 176.094 0.216 0.000 1.073 188 V CA -0.812 61.598 62.300 0.184 0.000 0.921 188 V CB 3.127 35.041 31.823 0.152 0.000 1.009 188 V HN -0.075 nan 8.190 nan 0.000 0.426 189 L N 3.962 125.324 121.223 0.231 0.000 2.294 189 L HA 0.497 4.837 4.340 -0.001 0.000 0.283 189 L C -1.105 175.893 176.870 0.213 0.000 1.015 189 L CA -0.355 54.612 54.840 0.211 0.000 0.831 189 L CB 1.319 43.492 42.059 0.190 0.000 1.217 189 L HN 0.709 nan 8.230 nan 0.000 0.420 190 Y N 3.295 123.643 120.300 0.079 0.000 2.376 190 Y HA 0.678 5.227 4.550 -0.000 0.000 0.325 190 Y C -0.184 175.736 175.900 0.034 0.000 1.199 190 Y CA -1.385 56.758 58.100 0.072 0.000 1.206 190 Y CB 1.923 40.522 38.460 0.232 0.000 1.229 190 Y HN 0.574 nan 8.280 nan 0.000 0.480 191 A N 6.128 128.646 122.820 -0.504 0.000 2.512 191 A HA 0.456 4.775 4.320 -0.001 0.000 0.290 191 A C -1.149 176.070 177.584 -0.608 0.000 1.041 191 A CA -0.833 50.906 52.037 -0.496 0.000 0.911 191 A CB 0.728 19.566 19.000 -0.270 0.000 1.407 191 A HN 0.792 nan 8.150 nan 0.000 0.398 192 R N 1.119 121.225 120.500 -0.656 0.000 2.390 192 R HA 0.569 4.909 4.340 -0.001 0.000 0.291 192 R C 0.286 176.312 176.300 -0.458 0.000 1.070 192 R CA 0.198 55.977 56.100 -0.535 0.000 1.014 192 R CB 1.459 31.438 30.300 -0.535 0.000 1.007 192 R HN 0.858 nan 8.270 nan 0.000 0.466 193 A N 3.391 126.031 122.820 -0.299 0.000 2.276 193 A HA 0.330 4.650 4.320 -0.001 0.000 0.316 193 A C -0.381 177.191 177.584 -0.021 0.000 1.229 193 A CA -0.504 51.482 52.037 -0.085 0.000 0.851 193 A CB 0.371 19.306 19.000 -0.108 0.000 1.165 193 A HN 0.939 nan 8.150 nan 0.000 0.513 194 Y N 1.510 121.949 120.300 0.231 0.000 2.472 194 Y HA 0.081 4.630 4.550 -0.001 0.000 0.288 194 Y C 1.669 177.536 175.900 -0.054 0.000 1.154 194 Y CA 0.617 58.705 58.100 -0.021 0.000 1.238 194 Y CB 0.469 38.823 38.460 -0.177 0.000 1.287 194 Y HN 0.701 nan 8.280 nan 0.000 0.524 195 T N -2.699 111.938 114.554 0.138 0.000 2.945 195 T HA 0.228 4.577 4.350 -0.001 0.000 0.286 195 T C 0.758 175.392 174.700 -0.111 0.000 1.025 195 T CA -0.633 61.469 62.100 0.004 0.000 1.039 195 T CB 1.806 70.686 68.868 0.020 0.000 1.068 195 T HN -0.030 nan 8.240 nan 0.000 0.497 196 S N 0.214 115.748 115.700 -0.277 0.000 2.537 196 S HA -0.070 4.400 4.470 -0.001 0.000 0.240 196 S C 1.601 176.076 174.600 -0.210 0.000 0.981 196 S CA 0.591 58.418 58.200 -0.621 0.000 0.948 196 S CB -0.303 62.428 63.200 -0.783 0.000 0.759 196 S HN 0.749 nan 8.310 nan 0.000 0.531 197 E N 0.650 120.821 120.200 -0.047 0.000 2.162 197 E HA -0.035 4.315 4.350 -0.001 0.000 0.193 197 E C 1.729 178.367 176.600 0.065 0.000 0.953 197 E CA 0.505 56.931 56.400 0.043 0.000 0.849 197 E CB -0.229 29.501 29.700 0.051 0.000 0.810 197 E HN 0.575 nan 8.360 nan 0.000 0.470 198 H N 1.484 120.531 119.070 -0.040 0.000 2.321 198 H HA -0.110 4.445 4.556 -0.001 0.000 0.300 198 H C 2.128 177.421 175.328 -0.059 0.000 1.087 198 H CA 2.570 58.594 56.048 -0.040 0.000 1.319 198 H CB -0.133 29.609 29.762 -0.034 0.000 1.379 198 H HN 0.132 nan 8.280 nan 0.000 0.501 199 Q N -0.157 119.583 119.800 -0.101 0.000 2.197 199 Q HA -0.138 4.202 4.340 -0.001 0.000 0.207 199 Q C 1.860 177.802 176.000 -0.096 0.000 0.984 199 Q CA 2.392 58.108 55.803 -0.144 0.000 0.869 199 Q CB -0.062 28.618 28.738 -0.096 0.000 0.906 199 Q HN 0.427 nan 8.270 nan 0.000 0.426 200 V N 0.206 120.108 119.914 -0.021 0.000 2.492 200 V HA -0.101 4.019 4.120 -0.001 0.000 0.241 200 V C 2.109 178.173 176.094 -0.051 0.000 1.041 200 V CA 1.192 63.489 62.300 -0.005 0.000 1.057 200 V CB -0.500 31.362 31.823 0.065 0.000 0.711 200 V HN 0.294 nan 8.190 nan 0.000 0.468 201 E N 0.648 120.823 120.200 -0.042 0.000 2.164 201 E HA -0.272 4.078 4.350 -0.001 0.000 0.206 201 E C 2.082 178.644 176.600 -0.063 0.000 1.032 201 E CA 1.730 58.108 56.400 -0.036 0.000 0.832 201 E CB -0.381 29.320 29.700 0.002 0.000 0.742 201 E HN 0.519 nan 8.360 nan 0.000 0.460 202 L N 0.011 121.135 121.223 -0.164 0.000 1.982 202 L HA -0.165 4.175 4.340 -0.001 0.000 0.206 202 L C 2.656 179.437 176.870 -0.148 0.000 1.078 202 L CA 0.673 55.411 54.840 -0.171 0.000 0.749 202 L CB -0.672 41.197 42.059 -0.317 0.000 0.894 202 L HN 0.155 nan 8.230 nan 0.000 0.436 203 L N 0.230 121.347 121.223 -0.177 0.000 2.085 203 L HA -0.322 4.017 4.340 -0.001 0.000 0.218 203 L C 2.057 178.827 176.870 -0.167 0.000 1.080 203 L CA 1.913 56.636 54.840 -0.196 0.000 0.776 203 L CB -1.059 40.917 42.059 -0.138 0.000 0.891 203 L HN 0.475 nan 8.230 nan 0.000 0.437 204 D N -2.059 118.290 120.400 -0.086 0.000 2.392 204 D HA -0.193 4.447 4.640 -0.001 0.000 0.228 204 D C 1.663 177.961 176.300 -0.003 0.000 1.003 204 D CA 0.824 54.792 54.000 -0.052 0.000 0.917 204 D CB 0.099 40.883 40.800 -0.028 0.000 0.890 204 D HN 0.568 nan 8.370 nan 0.000 0.532 205 Y N 0.137 120.321 120.300 -0.193 0.000 2.581 205 Y HA -0.045 4.504 4.550 -0.000 0.000 0.271 205 Y C 2.026 177.759 175.900 -0.279 0.000 1.100 205 Y CA 0.000 57.990 58.100 -0.183 0.000 1.281 205 Y CB 0.386 38.753 38.460 -0.154 0.000 1.237 205 Y HN -0.252 nan 8.280 nan 0.000 0.514 206 V N 1.499 121.174 119.914 -0.398 0.000 2.392 206 V HA -0.353 3.767 4.120 -0.001 0.000 0.249 206 V C 2.690 178.220 176.094 -0.942 0.000 1.059 206 V CA 1.841 63.659 62.300 -0.804 0.000 1.051 206 V CB -1.491 29.831 31.823 -0.835 0.000 0.658 206 V HN 0.546 nan 8.190 nan 0.000 0.455 207 A N 0.364 122.826 122.820 -0.596 0.000 1.851 207 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 207 A C 2.498 179.912 177.584 -0.283 0.000 1.195 207 A CA 2.423 54.130 52.037 -0.550 0.000 0.622 207 A CB -1.093 17.740 19.000 -0.279 0.000 0.831 207 A HN 0.595 nan 8.150 nan 0.000 0.444 208 A N 0.083 122.879 122.820 -0.039 0.000 1.859 208 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 208 A C 2.080 179.793 177.584 0.215 0.000 1.209 208 A CA 3.012 55.142 52.037 0.156 0.000 0.639 208 A CB -0.716 18.416 19.000 0.220 0.000 0.835 208 A HN 0.499 nan 8.150 nan 0.000 0.450 209 K N -1.036 119.469 120.400 0.175 0.000 2.127 209 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 209 K C 1.490 178.332 176.600 0.404 0.000 1.047 209 K CA 1.859 58.290 56.287 0.240 0.000 0.927 209 K CB -0.624 31.929 32.500 0.088 0.000 0.716 209 K HN 0.383 nan 8.250 nan 0.000 0.450 210 F N -0.105 119.838 119.950 -0.012 0.000 2.113 210 F HA -0.049 4.478 4.527 -0.000 0.000 0.297 210 F C 2.457 178.419 175.800 0.270 0.000 1.103 210 F CA 1.524 59.527 58.000 0.006 0.000 1.248 210 F CB -1.309 37.386 39.000 -0.508 0.000 0.999 210 F HN 0.286 nan 8.300 nan 0.000 0.475 211 H N 0.181 119.498 119.070 0.411 0.000 2.321 211 H HA -0.108 4.447 4.556 -0.001 0.000 0.300 211 H C 2.079 177.594 175.328 0.312 0.000 1.087 211 H CA 2.152 58.541 56.048 0.569 0.000 1.319 211 H CB -0.203 29.817 29.762 0.431 0.000 1.379 211 H HN 0.274 nan 8.280 nan 0.000 0.501 212 E N -0.516 119.839 120.200 0.258 0.000 2.068 212 E HA -0.221 4.129 4.350 -0.001 0.000 0.207 212 E C 0.350 176.991 176.600 0.070 0.000 1.032 212 E CA 1.613 58.096 56.400 0.138 0.000 0.839 212 E CB 0.075 29.881 29.700 0.177 0.000 0.758 212 E HN 0.336 nan 8.360 nan 0.000 0.457 213 E N -0.958 119.312 120.200 0.117 0.000 2.331 213 E HA 0.537 4.887 4.350 -0.001 0.000 0.275 213 E C -1.635 175.020 176.600 0.092 0.000 0.895 213 E CA -0.463 55.975 56.400 0.063 0.000 0.753 213 E CB 1.729 31.452 29.700 0.037 0.000 1.216 213 E HN 0.135 nan 8.360 nan 0.000 0.434 214 A N 1.735 124.581 122.820 0.043 0.000 2.312 214 A HA 0.756 5.076 4.320 -0.001 0.000 0.310 214 A C 0.999 178.569 177.584 -0.024 0.000 1.139 214 A CA -0.267 51.797 52.037 0.045 0.000 0.886 214 A CB 0.400 19.431 19.000 0.051 0.000 1.350 214 A HN 1.420 nan 8.150 nan 0.000 0.479 215 G N -0.977 107.803 108.800 -0.033 0.000 2.205 215 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.269 215 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.269 215 G C 0.799 175.628 174.900 -0.118 0.000 0.977 215 G CA 1.372 46.430 45.100 -0.071 0.000 0.652 215 G HN 1.614 nan 8.290 nan 0.000 0.539 216 I N -2.729 117.756 120.570 -0.141 0.000 2.556 216 I HA 0.412 4.582 4.170 -0.001 0.000 0.251 216 I C 1.098 177.043 176.117 -0.287 0.000 1.105 216 I CA -0.050 61.105 61.300 -0.243 0.000 1.436 216 I CB -1.082 36.726 38.000 -0.321 0.000 1.139 216 I HN 0.084 nan 8.210 nan 0.000 0.438 217 F N 3.141 122.972 119.950 -0.199 0.000 2.404 217 F HA 0.369 4.895 4.527 -0.001 0.000 0.358 217 F C 1.202 176.869 175.800 -0.220 0.000 1.120 217 F CA -0.596 57.260 58.000 -0.240 0.000 1.144 217 F CB 0.977 39.696 39.000 -0.469 0.000 1.133 217 F HN -0.094 nan 8.300 nan 0.000 0.495 218 K N 4.785 125.283 120.400 0.163 0.000 2.358 218 K HA 0.335 4.655 4.320 -0.001 0.000 0.197 218 K C -0.426 176.333 176.600 0.265 0.000 1.025 218 K CA 0.233 56.661 56.287 0.236 0.000 1.104 218 K CB 0.985 33.651 32.500 0.278 0.000 0.855 218 K HN 0.560 nan 8.250 nan 0.000 0.531 219 L N 0.427 121.765 121.223 0.192 0.000 2.545 219 L HA 0.364 4.703 4.340 -0.001 0.000 0.258 219 L C -2.052 174.888 176.870 0.117 0.000 0.942 219 L CA -0.740 54.179 54.840 0.132 0.000 0.855 219 L CB 1.938 44.057 42.059 0.101 0.000 1.374 219 L HN -0.136 nan 8.230 nan 0.000 0.411 220 L N 6.088 127.355 121.223 0.073 0.000 2.427 220 L HA 0.489 4.828 4.340 -0.001 0.000 0.264 220 L C -1.503 175.301 176.870 -0.111 0.000 0.989 220 L CA -0.368 54.469 54.840 -0.005 0.000 0.865 220 L CB 1.557 43.643 42.059 0.045 0.000 1.209 220 L HN 0.667 nan 8.230 nan 0.000 0.430 221 I N 6.300 126.731 120.570 -0.233 0.000 2.321 221 I HA 0.466 4.636 4.170 -0.001 0.000 0.291 221 I C -0.805 174.994 176.117 -0.531 0.000 0.998 221 I CA -0.245 60.826 61.300 -0.381 0.000 1.227 221 I CB 1.000 38.670 38.000 -0.550 0.000 1.368 221 I HN 0.471 nan 8.210 nan 0.000 0.466 222 I N 7.998 128.325 120.570 -0.405 0.000 2.390 222 I HA 0.384 4.554 4.170 -0.001 0.000 0.283 222 I C -0.972 174.955 176.117 -0.317 0.000 1.016 222 I CA -0.459 60.648 61.300 -0.321 0.000 1.151 222 I CB 1.178 39.059 38.000 -0.199 0.000 1.293 222 I HN 0.552 nan 8.210 nan 0.000 0.458 223 D N 6.138 126.382 120.400 -0.260 0.000 2.620 223 D HA 0.352 4.991 4.640 -0.001 0.000 0.252 223 D C -0.872 175.422 176.300 -0.010 0.000 1.207 223 D CA -0.218 53.681 54.000 -0.167 0.000 0.884 223 D CB 2.125 42.809 40.800 -0.193 0.000 1.262 223 D HN 0.492 nan 8.370 nan 0.000 0.552 224 S N 2.826 118.512 115.700 -0.024 0.000 2.681 224 S HA 0.402 4.872 4.470 -0.001 0.000 0.299 224 S C 1.139 175.720 174.600 -0.032 0.000 1.113 224 S CA -0.876 57.285 58.200 -0.066 0.000 1.013 224 S CB 1.966 65.135 63.200 -0.052 0.000 1.076 224 S HN 0.606 nan 8.310 nan 0.000 0.534 225 I N 0.259 120.814 120.570 -0.024 0.000 2.385 225 I HA -0.044 4.125 4.170 -0.001 0.000 0.244 225 I C 1.951 178.192 176.117 0.207 0.000 1.089 225 I CA 0.638 61.975 61.300 0.062 0.000 1.410 225 I CB -0.074 37.934 38.000 0.014 0.000 1.117 225 I HN 0.592 nan 8.210 nan 0.000 0.429 226 M N 1.002 120.688 119.600 0.144 0.000 2.064 226 M HA -0.145 4.334 4.480 -0.001 0.000 0.260 226 M C 2.632 179.049 176.300 0.194 0.000 1.073 226 M CA 1.929 57.360 55.300 0.219 0.000 1.124 226 M CB -1.576 31.091 32.600 0.111 0.000 1.326 226 M HN 0.422 nan 8.290 nan 0.000 0.410 227 A N 0.401 123.260 122.820 0.065 0.000 2.030 227 A HA -0.274 4.045 4.320 -0.001 0.000 0.226 227 A C 2.252 179.807 177.584 -0.048 0.000 1.282 227 A CA 2.253 54.288 52.037 -0.003 0.000 0.691 227 A CB -1.386 17.601 19.000 -0.022 0.000 0.829 227 A HN 0.575 nan 8.150 nan 0.000 0.497 228 L N -2.650 118.531 121.223 -0.071 0.000 2.313 228 L HA 0.020 4.360 4.340 -0.001 0.000 0.214 228 L C 2.121 178.773 176.870 -0.362 0.000 1.119 228 L CA 0.889 55.592 54.840 -0.227 0.000 0.809 228 L CB -0.119 41.749 42.059 -0.318 0.000 0.933 228 L HN 0.453 nan 8.230 nan 0.000 0.449 229 F N -0.344 119.573 119.950 -0.056 0.000 2.335 229 F HA -0.011 4.516 4.527 -0.001 0.000 0.296 229 F C 2.554 178.269 175.800 -0.141 0.000 1.091 229 F CA 0.602 58.574 58.000 -0.048 0.000 1.399 229 F CB -0.235 38.764 39.000 -0.002 0.000 1.067 229 F HN -0.111 nan 8.300 nan 0.000 0.520 230 R N 0.059 120.512 120.500 -0.078 0.000 2.127 230 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 230 R C 1.984 177.785 176.300 -0.831 0.000 1.134 230 R CA 1.217 57.077 56.100 -0.400 0.000 0.975 230 R CB -0.786 29.349 30.300 -0.276 0.000 0.865 230 R HN 0.196 nan 8.270 nan 0.000 0.447 231 V N 1.536 121.190 119.914 -0.432 0.000 2.251 231 V HA -0.237 3.883 4.120 -0.001 0.000 0.230 231 V C 1.247 177.233 176.094 -0.181 0.000 1.032 231 V CA 2.117 64.219 62.300 -0.331 0.000 0.997 231 V CB -0.531 31.182 31.823 -0.183 0.000 0.643 231 V HN 0.235 nan 8.190 nan 0.000 0.462 232 D N 0.540 120.895 120.400 -0.075 0.000 2.401 232 D HA -0.137 4.503 4.640 -0.001 0.000 0.217 232 D C 0.826 177.256 176.300 0.218 0.000 0.978 232 D CA 0.732 54.761 54.000 0.048 0.000 0.951 232 D CB -0.685 40.116 40.800 0.000 0.000 0.879 232 D HN 0.616 nan 8.370 nan 0.000 0.497 233 F N -0.685 119.291 119.950 0.043 0.000 2.535 233 F HA 0.177 4.704 4.527 -0.001 0.000 0.332 233 F C 0.437 176.258 175.800 0.034 0.000 1.208 233 F CA -0.861 57.171 58.000 0.054 0.000 1.330 233 F CB 0.549 39.591 39.000 0.069 0.000 1.167 233 F HN -0.348 nan 8.300 nan 0.000 0.597 234 S N 2.524 118.232 115.700 0.013 0.000 3.315 234 S HA 0.454 4.924 4.470 -0.001 0.000 0.195 234 S C 0.438 174.788 174.600 -0.417 0.000 1.394 234 S CA 0.092 58.215 58.200 -0.128 0.000 0.983 234 S CB -0.241 62.926 63.200 -0.056 0.000 1.370 234 S HN 1.255 nan 8.310 nan 0.000 0.491 235 G N 2.699 111.044 108.800 -0.758 0.000 2.907 235 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.242 235 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.242 235 G C 0.299 174.667 174.900 -0.887 0.000 1.448 235 G CA -0.756 43.882 45.100 -0.770 0.000 0.911 235 G HN 0.509 nan 8.290 nan 0.000 0.553 236 R N 0.744 120.941 120.500 -0.506 0.000 2.369 236 R HA 0.019 4.358 4.340 -0.001 0.000 0.200 236 R C 2.177 178.361 176.300 -0.194 0.000 1.046 236 R CA 1.154 57.081 56.100 -0.288 0.000 1.057 236 R CB -0.909 29.323 30.300 -0.115 0.000 0.888 236 R HN 0.846 nan 8.270 nan 0.000 0.474 237 G N 0.170 108.841 108.800 -0.216 0.000 3.020 237 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.217 237 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.217 237 G C 0.868 175.706 174.900 -0.104 0.000 1.144 237 G CA -0.148 44.876 45.100 -0.127 0.000 0.760 237 G HN 0.212 nan 8.290 nan 0.000 0.548 238 E N 0.266 120.385 120.200 -0.135 0.000 2.734 238 E HA 0.286 4.635 4.350 -0.001 0.000 0.211 238 E C 1.962 178.550 176.600 -0.020 0.000 0.991 238 E CA -0.287 56.074 56.400 -0.065 0.000 1.065 238 E CB -0.302 29.366 29.700 -0.052 0.000 1.047 238 E HN 0.199 nan 8.360 nan 0.000 0.470 239 L N 0.030 121.237 121.223 -0.027 0.000 2.081 239 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 239 L C 2.280 179.182 176.870 0.053 0.000 1.080 239 L CA 1.505 56.374 54.840 0.048 0.000 0.754 239 L CB -0.870 41.214 42.059 0.041 0.000 0.893 239 L HN 0.318 nan 8.230 nan 0.000 0.433 240 A N -0.690 122.144 122.820 0.024 0.000 2.093 240 A HA -0.246 4.074 4.320 -0.001 0.000 0.222 240 A C 2.284 179.888 177.584 0.034 0.000 1.162 240 A CA 1.872 53.922 52.037 0.023 0.000 0.655 240 A CB -0.332 18.674 19.000 0.009 0.000 0.805 240 A HN 0.397 nan 8.150 nan 0.000 0.461 241 E N -0.825 119.404 120.200 0.048 0.000 2.201 241 E HA -0.032 4.318 4.350 -0.001 0.000 0.193 241 E C 2.212 178.868 176.600 0.093 0.000 0.957 241 E CA 0.621 57.059 56.400 0.062 0.000 0.858 241 E CB -0.233 29.505 29.700 0.064 0.000 0.816 241 E HN 0.719 nan 8.360 nan 0.000 0.475 242 R N 0.538 121.116 120.500 0.129 0.000 2.062 242 R HA -0.081 4.259 4.340 -0.001 0.000 0.229 242 R C 1.960 178.317 176.300 0.095 0.000 1.128 242 R CA 1.057 57.263 56.100 0.176 0.000 0.960 242 R CB 0.039 30.500 30.300 0.270 0.000 0.855 242 R HN 0.011 nan 8.270 nan 0.000 0.432 243 Q N 0.376 120.225 119.800 0.080 0.000 2.170 243 Q HA -0.193 4.147 4.340 -0.001 0.000 0.203 243 Q C 1.928 177.936 176.000 0.012 0.000 0.976 243 Q CA 1.254 57.085 55.803 0.047 0.000 0.858 243 Q CB -0.142 28.629 28.738 0.056 0.000 0.907 243 Q HN 0.468 nan 8.270 nan 0.000 0.433 244 Q N 0.654 120.466 119.800 0.020 0.000 2.062 244 Q HA -0.082 4.258 4.340 -0.001 0.000 0.196 244 Q C 1.757 177.755 176.000 -0.004 0.000 0.967 244 Q CA 0.854 56.662 55.803 0.008 0.000 0.832 244 Q CB 0.216 28.965 28.738 0.018 0.000 0.899 244 Q HN 0.089 nan 8.270 nan 0.000 0.442 245 K N 0.866 121.277 120.400 0.018 0.000 2.063 245 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 245 K C 2.272 178.822 176.600 -0.084 0.000 1.048 245 K CA 0.593 56.895 56.287 0.025 0.000 0.928 245 K CB -0.695 31.876 32.500 0.119 0.000 0.713 245 K HN 0.163 nan 8.250 nan 0.000 0.442 246 L N 1.192 122.294 121.223 -0.203 0.000 1.951 246 L HA -0.247 4.092 4.340 -0.001 0.000 0.222 246 L C 2.193 178.881 176.870 -0.303 0.000 1.078 246 L CA 2.534 57.085 54.840 -0.481 0.000 0.778 246 L CB -1.061 40.791 42.059 -0.346 0.000 0.893 246 L HN 0.222 nan 8.230 nan 0.000 0.436 247 A N -1.663 121.063 122.820 -0.156 0.000 2.125 247 A HA -0.255 4.064 4.320 -0.001 0.000 0.219 247 A C 2.227 179.773 177.584 -0.063 0.000 1.156 247 A CA 1.514 53.498 52.037 -0.089 0.000 0.671 247 A CB -0.737 18.237 19.000 -0.044 0.000 0.794 247 A HN 0.723 nan 8.150 nan 0.000 0.459 248 Q N -1.251 118.511 119.800 -0.062 0.000 2.291 248 Q HA -0.139 4.200 4.340 -0.001 0.000 0.206 248 Q C 1.876 177.859 176.000 -0.029 0.000 0.976 248 Q CA 1.661 57.446 55.803 -0.029 0.000 0.875 248 Q CB -0.088 28.645 28.738 -0.009 0.000 0.927 248 Q HN 0.772 nan 8.270 nan 0.000 0.450 249 M N -1.234 118.331 119.600 -0.058 0.000 2.838 249 M HA 0.039 4.519 4.480 -0.001 0.000 0.251 249 M C 1.523 177.786 176.300 -0.061 0.000 1.393 249 M CA 0.635 55.907 55.300 -0.046 0.000 1.196 249 M CB -0.288 32.300 32.600 -0.020 0.000 1.276 249 M HN 0.311 nan 8.290 nan 0.000 0.541 250 L N 1.046 122.210 121.223 -0.098 0.000 2.197 250 L HA -0.220 4.119 4.340 -0.001 0.000 0.215 250 L C 2.176 179.023 176.870 -0.039 0.000 1.095 250 L CA 1.530 56.320 54.840 -0.083 0.000 0.764 250 L CB -0.257 41.740 42.059 -0.102 0.000 0.897 250 L HN 0.406 nan 8.230 nan 0.000 0.436 251 S N -0.954 114.736 115.700 -0.017 0.000 2.357 251 S HA -0.077 4.392 4.470 -0.001 0.000 0.221 251 S C 1.894 176.496 174.600 0.004 0.000 1.031 251 S CA 0.493 58.700 58.200 0.012 0.000 0.982 251 S CB -0.118 63.096 63.200 0.024 0.000 0.853 251 S HN 0.357 nan 8.310 nan 0.000 0.458 252 R N 1.348 121.843 120.500 -0.008 0.000 2.117 252 R HA -0.021 4.319 4.340 -0.001 0.000 0.243 252 R C 2.173 178.461 176.300 -0.020 0.000 1.143 252 R CA 0.832 56.926 56.100 -0.011 0.000 0.968 252 R CB -1.304 28.981 30.300 -0.025 0.000 0.863 252 R HN 0.408 nan 8.270 nan 0.000 0.444 253 L N 0.962 122.164 121.223 -0.035 0.000 1.994 253 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 253 L C 2.481 179.341 176.870 -0.016 0.000 1.071 253 L CA 1.507 56.320 54.840 -0.046 0.000 0.745 253 L CB -0.252 41.771 42.059 -0.059 0.000 0.892 253 L HN 0.246 nan 8.230 nan 0.000 0.431 254 Q N -0.165 119.627 119.800 -0.013 0.000 2.014 254 Q HA -0.316 4.024 4.340 -0.001 0.000 0.207 254 Q C 2.171 178.192 176.000 0.036 0.000 0.993 254 Q CA 2.229 58.030 55.803 -0.004 0.000 0.850 254 Q CB -0.201 28.528 28.738 -0.016 0.000 0.916 254 Q HN 0.452 nan 8.270 nan 0.000 0.417 255 K N 0.260 120.690 120.400 0.050 0.000 2.089 255 K HA -0.213 4.107 4.320 -0.001 0.000 0.210 255 K C 2.037 178.730 176.600 0.156 0.000 1.048 255 K CA 1.523 57.863 56.287 0.087 0.000 0.926 255 K CB -0.323 32.225 32.500 0.079 0.000 0.714 255 K HN 0.222 nan 8.250 nan 0.000 0.448 256 I N 0.186 120.846 120.570 0.150 0.000 2.060 256 I HA -0.336 3.834 4.170 -0.001 0.000 0.233 256 I C 2.539 178.818 176.117 0.269 0.000 1.054 256 I CA 1.180 62.632 61.300 0.253 0.000 1.318 256 I CB -0.808 37.231 38.000 0.066 0.000 1.054 256 I HN 0.200 nan 8.210 nan 0.000 0.395 257 S N 0.862 116.650 115.700 0.146 0.000 2.420 257 S HA -0.395 4.074 4.470 -0.001 0.000 0.278 257 S C 1.932 176.582 174.600 0.084 0.000 1.111 257 S CA 2.738 60.994 58.200 0.094 0.000 1.315 257 S CB -0.672 62.539 63.200 0.019 0.000 1.226 257 S HN 0.525 nan 8.310 nan 0.000 0.444 258 E N 0.471 120.708 120.200 0.061 0.000 2.072 258 E HA -0.089 4.261 4.350 -0.001 0.000 0.190 258 E C 2.287 178.923 176.600 0.060 0.000 0.982 258 E CA 1.177 57.601 56.400 0.040 0.000 0.803 258 E CB -0.232 29.497 29.700 0.048 0.000 0.755 258 E HN 0.796 nan 8.360 nan 0.000 0.453 259 E N 0.449 120.709 120.200 0.100 0.000 1.998 259 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 259 E C 1.554 178.151 176.600 -0.006 0.000 1.003 259 E CA 1.107 57.530 56.400 0.038 0.000 0.829 259 E CB -0.181 29.548 29.700 0.048 0.000 0.777 259 E HN 0.251 nan 8.360 nan 0.000 0.460 260 Y N 0.896 121.267 120.300 0.119 0.000 2.651 260 Y HA -0.077 4.472 4.550 -0.001 0.000 0.296 260 Y C 0.434 176.373 175.900 0.064 0.000 1.150 260 Y CA 0.973 59.148 58.100 0.125 0.000 1.348 260 Y CB -0.730 37.876 38.460 0.244 0.000 0.983 260 Y HN 0.259 nan 8.280 nan 0.000 0.555 261 N N -0.320 118.478 118.700 0.164 0.000 2.467 261 N HA -0.132 4.607 4.740 -0.001 0.000 0.294 261 N C -0.888 174.708 175.510 0.145 0.000 1.361 261 N CA 0.774 53.885 53.050 0.101 0.000 0.665 261 N CB -0.766 37.782 38.487 0.101 0.000 0.939 261 N HN 0.223 nan 8.380 nan 0.000 0.520 262 V N -0.620 119.336 119.914 0.071 0.000 3.189 262 V HA 1.037 5.157 4.120 -0.001 0.000 0.312 262 V C -0.704 175.327 176.094 -0.105 0.000 1.452 262 V CA -0.411 61.945 62.300 0.094 0.000 1.006 262 V CB 1.420 33.312 31.823 0.114 0.000 1.083 262 V HN 1.242 nan 8.190 nan 0.000 0.481 263 A N 0.726 123.508 122.820 -0.063 0.000 2.446 263 A HA 0.793 5.112 4.320 -0.001 0.000 0.282 263 A C -0.755 176.802 177.584 -0.046 0.000 1.102 263 A CA -0.026 51.918 52.037 -0.155 0.000 0.737 263 A CB 1.213 20.069 19.000 -0.241 0.000 1.212 263 A HN 2.139 nan 8.150 nan 0.000 0.434 264 V N 0.589 120.483 119.914 -0.033 0.000 2.370 264 V HA 0.810 4.930 4.120 -0.001 0.000 0.279 264 V C -0.565 175.560 176.094 0.052 0.000 1.029 264 V CA -0.703 61.595 62.300 -0.004 0.000 0.870 264 V CB 0.818 32.629 31.823 -0.021 0.000 0.984 264 V HN 0.799 nan 8.190 nan 0.000 0.451 265 F N 6.754 126.615 119.950 -0.148 0.000 2.436 265 F HA 0.831 5.358 4.527 -0.000 0.000 0.340 265 F C -0.241 175.470 175.800 -0.148 0.000 1.113 265 F CA -1.308 56.607 58.000 -0.142 0.000 1.022 265 F CB 1.826 40.731 39.000 -0.159 0.000 1.128 265 F HN 0.661 nan 8.300 nan 0.000 0.466 266 V N 2.413 122.062 119.914 -0.441 0.000 2.760 266 V HA 0.776 4.895 4.120 -0.001 0.000 0.309 266 V C -0.526 175.236 176.094 -0.553 0.000 1.077 266 V CA -0.439 61.556 62.300 -0.510 0.000 0.910 266 V CB 0.992 32.683 31.823 -0.219 0.000 1.008 266 V HN 0.975 nan 8.190 nan 0.000 0.424 267 T N 1.466 115.723 114.554 -0.495 0.000 2.925 267 T HA 0.863 5.213 4.350 -0.001 0.000 0.285 267 T C -0.442 174.180 174.700 -0.130 0.000 1.021 267 T CA -0.417 61.507 62.100 -0.294 0.000 1.042 267 T CB 1.717 70.419 68.868 -0.276 0.000 1.037 267 T HN 0.986 nan 8.240 nan 0.000 0.481 268 N N 0.121 118.780 118.700 -0.068 0.000 3.356 268 N HA 0.377 5.116 4.740 -0.001 0.000 0.246 268 N C -1.630 173.777 175.510 -0.172 0.000 1.480 268 N CA -0.732 52.272 53.050 -0.077 0.000 0.877 268 N CB 1.507 39.973 38.487 -0.035 0.000 1.431 268 N HN 0.620 nan 8.380 nan 0.000 0.500 269 Q N 0.253 119.930 119.800 -0.206 0.000 2.227 269 Q HA 0.498 4.837 4.340 -0.001 0.000 0.332 269 Q C -1.187 174.624 176.000 -0.316 0.000 0.878 269 Q CA -0.050 55.568 55.803 -0.309 0.000 1.120 269 Q CB 0.734 29.387 28.738 -0.142 0.000 1.315 269 Q HN 0.433 nan 8.270 nan 0.000 0.414 291 H N 1.444 120.564 119.070 0.084 0.000 3.070 291 H HA 0.186 4.742 4.556 -0.001 0.000 0.313 291 H C 1.898 177.272 175.328 0.078 0.000 0.997 291 H CA 0.111 56.210 56.048 0.085 0.000 1.438 291 H CB 0.638 30.471 29.762 0.119 0.000 1.455 291 H HN 0.148 nan 8.280 nan 0.000 0.575 292 I N 4.729 125.477 120.570 0.295 0.000 2.227 292 I HA -0.299 3.871 4.170 -0.001 0.000 0.250 292 I C 1.218 177.297 176.117 -0.063 0.000 1.087 292 I CA 1.562 62.912 61.300 0.084 0.000 1.352 292 I CB -0.037 38.016 38.000 0.087 0.000 1.043 292 I HN 0.685 nan 8.210 nan 0.000 0.425 293 L N 0.688 121.674 121.223 -0.394 0.000 2.779 293 L HA 0.177 4.516 4.340 -0.001 0.000 0.239 293 L C 1.381 178.137 176.870 -0.190 0.000 1.245 293 L CA 0.385 55.026 54.840 -0.333 0.000 1.064 293 L CB -0.283 41.498 42.059 -0.464 0.000 1.350 293 L HN 0.385 nan 8.230 nan 0.000 0.455 294 A N -0.956 121.834 122.820 -0.050 0.000 2.042 294 A HA -0.053 4.266 4.320 -0.001 0.000 0.204 294 A C 2.085 179.705 177.584 0.059 0.000 1.712 294 A CA 0.287 52.349 52.037 0.042 0.000 0.890 294 A CB -0.583 18.490 19.000 0.120 0.000 1.176 294 A HN 0.598 nan 8.150 nan 0.000 0.573 295 H N 1.190 120.253 119.070 -0.011 0.000 2.489 295 H HA 0.039 4.594 4.556 -0.000 0.000 0.293 295 H C 1.827 177.140 175.328 -0.024 0.000 1.066 295 H CA 1.694 57.734 56.048 -0.013 0.000 1.305 295 H CB -0.435 29.322 29.762 -0.008 0.000 1.386 295 H HN 0.347 nan 8.280 nan 0.000 0.551 296 A N 1.338 124.152 122.820 -0.011 0.000 1.849 296 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 296 A C 1.659 179.141 177.584 -0.169 0.000 1.202 296 A CA 1.505 53.479 52.037 -0.105 0.000 0.629 296 A CB -0.958 18.027 19.000 -0.024 0.000 0.834 296 A HN 0.624 nan 8.150 nan 0.000 0.447 297 S N -0.302 115.338 115.700 -0.100 0.000 2.474 297 S HA 0.334 4.803 4.470 -0.001 0.000 0.276 297 S C 0.925 175.477 174.600 -0.081 0.000 1.227 297 S CA 0.201 58.356 58.200 -0.074 0.000 1.050 297 S CB 0.935 64.118 63.200 -0.028 0.000 0.939 297 S HN 0.713 nan 8.310 nan 0.000 0.490 298 T N 0.914 115.413 114.554 -0.091 0.000 2.833 298 T HA -0.011 4.339 4.350 -0.001 0.000 0.269 298 T C 0.691 175.362 174.700 -0.047 0.000 1.054 298 T CA 1.000 63.050 62.100 -0.084 0.000 1.135 298 T CB -0.484 68.332 68.868 -0.086 0.000 0.869 298 T HN 0.613 nan 8.240 nan 0.000 0.466 299 T N 2.025 116.562 114.554 -0.029 0.000 2.863 299 T HA 0.642 4.991 4.350 -0.001 0.000 0.285 299 T C -0.810 173.907 174.700 0.029 0.000 1.009 299 T CA -0.896 61.203 62.100 -0.002 0.000 0.989 299 T CB 1.876 70.741 68.868 -0.005 0.000 1.004 299 T HN 0.190 nan 8.240 nan 0.000 0.455 300 R N 2.432 122.956 120.500 0.041 0.000 2.532 300 R HA 0.578 4.918 4.340 -0.001 0.000 0.297 300 R C -1.115 175.231 176.300 0.076 0.000 0.984 300 R CA -0.680 55.445 56.100 0.042 0.000 0.884 300 R CB 2.115 32.402 30.300 -0.022 0.000 1.182 300 R HN 0.541 nan 8.270 nan 0.000 0.442 301 I N 1.147 121.802 120.570 0.141 0.000 2.406 301 I HA 0.222 4.391 4.170 -0.001 0.000 0.290 301 I C 0.107 176.355 176.117 0.219 0.000 0.999 301 I CA -0.643 60.776 61.300 0.198 0.000 1.124 301 I CB 2.146 40.331 38.000 0.308 0.000 1.289 301 I HN 0.409 nan 8.210 nan 0.000 0.441 302 S N 7.199 123.008 115.700 0.182 0.000 2.437 302 S HA 0.710 5.179 4.470 -0.001 0.000 0.305 302 S C -0.757 173.961 174.600 0.196 0.000 1.109 302 S CA -0.529 57.819 58.200 0.246 0.000 1.099 302 S CB 0.537 63.850 63.200 0.187 0.000 1.004 302 S HN 0.434 nan 8.310 nan 0.000 0.475 303 L N 5.762 127.108 121.223 0.205 0.000 2.329 303 L HA 0.706 5.046 4.340 -0.001 0.000 0.279 303 L C 0.043 176.972 176.870 0.099 0.000 1.014 303 L CA -0.771 54.164 54.840 0.158 0.000 0.814 303 L CB 1.680 43.876 42.059 0.229 0.000 1.257 303 L HN 0.690 nan 8.230 nan 0.000 0.424 304 R N 1.236 121.757 120.500 0.034 0.000 2.686 304 R HA 0.580 4.919 4.340 -0.001 0.000 0.283 304 R C -1.180 175.088 176.300 -0.053 0.000 0.978 304 R CA -1.071 55.033 56.100 0.007 0.000 0.897 304 R CB 1.902 32.206 30.300 0.007 0.000 1.192 304 R HN 0.213 nan 8.270 nan 0.000 0.457 305 K N 1.894 122.273 120.400 -0.035 0.000 2.248 305 K HA 0.231 4.551 4.320 -0.001 0.000 0.281 305 K C -0.019 176.542 176.600 -0.065 0.000 1.054 305 K CA -0.321 55.928 56.287 -0.063 0.000 0.903 305 K CB 1.719 34.208 32.500 -0.019 0.000 1.077 305 K HN 0.969 nan 8.250 nan 0.000 0.474 306 G N 3.542 112.283 108.800 -0.098 0.000 3.860 306 G HA2 0.146 4.106 3.960 -0.001 0.000 0.269 306 G HA3 0.146 4.106 3.960 -0.001 0.000 0.269 306 G C -0.346 174.521 174.900 -0.055 0.000 1.112 306 G CA -0.383 44.673 45.100 -0.075 0.000 1.674 306 G HN 0.742 nan 8.290 nan 0.000 0.628 307 R N -0.421 120.057 120.500 -0.036 0.000 2.534 307 R HA -0.190 4.149 4.340 -0.001 0.000 0.330 307 R C 1.516 177.804 176.300 -0.020 0.000 1.000 307 R CA 0.296 56.383 56.100 -0.023 0.000 0.702 307 R CB -1.476 28.812 30.300 -0.020 0.000 2.044 307 R HN 1.449 nan 8.270 nan 0.000 0.463 308 G N 1.308 110.101 108.800 -0.011 0.000 3.773 308 G HA2 -0.550 3.410 3.960 -0.001 0.000 0.355 308 G HA3 -0.550 3.410 3.960 -0.001 0.000 0.355 308 G C 0.887 175.784 174.900 -0.006 0.000 1.323 308 G CA 1.476 46.575 45.100 -0.002 0.000 1.103 308 G HN 0.634 nan 8.290 nan 0.000 0.716 309 E N 0.833 121.029 120.200 -0.006 0.000 2.048 309 E HA -0.047 4.303 4.350 -0.001 0.000 0.202 309 E C 1.311 177.897 176.600 -0.025 0.000 1.021 309 E CA 1.665 58.064 56.400 -0.003 0.000 0.825 309 E CB -0.341 29.358 29.700 -0.001 0.000 0.756 309 E HN 0.550 nan 8.360 nan 0.000 0.454 310 L N -0.371 120.811 121.223 -0.067 0.000 2.400 310 L HA 0.500 4.839 4.340 -0.001 0.000 0.264 310 L C 0.118 176.830 176.870 -0.263 0.000 1.061 310 L CA -0.155 54.596 54.840 -0.149 0.000 0.799 310 L CB 1.164 43.143 42.059 -0.134 0.000 1.240 310 L HN -0.066 nan 8.230 nan 0.000 0.461 311 R N 0.546 120.715 120.500 -0.552 0.000 2.698 311 R HA 0.620 4.960 4.340 -0.001 0.000 0.275 311 R C -1.566 174.226 176.300 -0.848 0.000 1.001 311 R CA -0.766 54.888 56.100 -0.744 0.000 0.896 311 R CB 2.086 31.748 30.300 -1.063 0.000 1.218 311 R HN 0.353 nan 8.270 nan 0.000 0.462 312 I N 2.540 122.839 120.570 -0.451 0.000 2.359 312 I HA 0.333 4.502 4.170 -0.001 0.000 0.284 312 I C -0.102 175.930 176.117 -0.142 0.000 1.018 312 I CA -0.491 60.646 61.300 -0.271 0.000 1.173 312 I CB 1.240 39.161 38.000 -0.133 0.000 1.326 312 I HN 0.630 nan 8.210 nan 0.000 0.462 313 A N 7.437 130.200 122.820 -0.095 0.000 2.252 313 A HA 0.546 4.866 4.320 -0.001 0.000 0.309 313 A C 0.056 177.640 177.584 -0.001 0.000 1.285 313 A CA -0.531 51.496 52.037 -0.017 0.000 0.900 313 A CB 0.785 19.634 19.000 -0.252 0.000 1.157 313 A HN 0.728 nan 8.150 nan 0.000 0.536 314 K N 2.239 122.675 120.400 0.061 0.000 2.258 314 K HA 0.662 4.982 4.320 -0.001 0.000 0.236 314 K C -0.952 175.717 176.600 0.115 0.000 1.008 314 K CA -0.805 55.530 56.287 0.080 0.000 0.869 314 K CB 0.876 33.423 32.500 0.080 0.000 1.171 314 K HN 0.532 nan 8.250 nan 0.000 0.447 315 I N 3.617 124.251 120.570 0.107 0.000 2.330 315 I HA 0.069 4.239 4.170 -0.001 0.000 0.289 315 I C 0.530 176.715 176.117 0.113 0.000 1.001 315 I CA -0.310 61.054 61.300 0.107 0.000 1.193 315 I CB 0.554 38.603 38.000 0.081 0.000 1.345 315 I HN 0.779 nan 8.210 nan 0.000 0.461 316 Y N 5.294 125.550 120.300 -0.073 0.000 2.153 316 Y HA -0.030 4.520 4.550 -0.001 0.000 0.289 316 Y C 0.748 176.592 175.900 -0.094 0.000 1.127 316 Y CA 1.343 59.365 58.100 -0.130 0.000 1.131 316 Y CB 0.390 38.653 38.460 -0.329 0.000 0.995 316 Y HN 0.613 nan 8.280 nan 0.000 0.505 317 D N 0.281 120.656 120.400 -0.043 0.000 2.548 317 D HA 0.248 4.887 4.640 -0.001 0.000 0.214 317 D C -1.684 174.592 176.300 -0.040 0.000 1.345 317 D CA 0.018 53.949 54.000 -0.117 0.000 0.945 317 D CB 1.140 41.805 40.800 -0.225 0.000 1.499 317 D HN 0.108 nan 8.370 nan 0.000 0.579 318 S N 2.764 118.446 115.700 -0.029 0.000 2.565 318 S HA 0.551 5.021 4.470 -0.001 0.000 0.269 318 S C -2.797 171.795 174.600 -0.014 0.000 1.153 318 S CA -0.847 57.344 58.200 -0.015 0.000 0.835 318 S CB 2.126 65.330 63.200 0.006 0.000 1.122 318 S HN 0.324 nan 8.310 nan 0.000 0.462 319 P HA 0.167 nan 4.420 nan 0.000 0.260 319 P C -0.748 176.552 177.300 -0.001 0.000 1.185 319 P CA 0.599 63.693 63.100 -0.010 0.000 0.763 319 P CB -0.295 31.399 31.700 -0.010 0.000 0.776 320 E N 0.951 121.150 120.200 -0.002 0.000 2.252 320 E HA -0.220 4.130 4.350 -0.001 0.000 0.199 320 E C -0.160 176.444 176.600 0.007 0.000 1.352 320 E CA 0.066 56.467 56.400 0.002 0.000 0.682 320 E CB -1.552 28.151 29.700 0.006 0.000 1.142 320 E HN 0.541 nan 8.360 nan 0.000 0.367 321 M N -0.885 118.716 119.600 0.003 0.000 2.105 321 M HA 0.561 5.040 4.480 -0.001 0.000 0.350 321 M C -2.461 173.846 176.300 0.013 0.000 1.308 321 M CA -1.838 53.468 55.300 0.010 0.000 1.108 321 M CB 0.363 32.963 32.600 -0.000 0.000 1.622 321 M HN -0.267 nan 8.290 nan 0.000 0.468 322 P HA 0.251 nan 4.420 nan 0.000 0.275 322 P C -0.282 177.033 177.300 0.025 0.000 1.227 322 P CA -0.264 62.850 63.100 0.024 0.000 0.781 322 P CB 0.989 32.708 31.700 0.032 0.000 0.906 323 E N 0.916 121.128 120.200 0.019 0.000 2.072 323 E HA -0.101 4.248 4.350 -0.001 0.000 0.190 323 E C 0.690 177.305 176.600 0.025 0.000 0.982 323 E CA 0.739 57.150 56.400 0.019 0.000 0.803 323 E CB -0.435 29.273 29.700 0.013 0.000 0.755 323 E HN 0.564 nan 8.360 nan 0.000 0.453 324 N N 1.974 120.689 118.700 0.025 0.000 2.265 324 N HA -0.111 4.629 4.740 -0.001 0.000 0.231 324 N C -0.022 175.508 175.510 0.034 0.000 1.266 324 N CA 0.612 53.678 53.050 0.026 0.000 0.862 324 N CB 0.586 39.089 38.487 0.027 0.000 1.100 324 N HN 0.088 nan 8.380 nan 0.000 0.439 325 E N -0.667 119.550 120.200 0.027 0.000 2.259 325 E HA 0.701 5.050 4.350 -0.001 0.000 0.257 325 E C -0.815 175.802 176.600 0.028 0.000 0.998 325 E CA -1.228 55.187 56.400 0.026 0.000 0.866 325 E CB 1.421 31.125 29.700 0.007 0.000 1.220 325 E HN 0.763 nan 8.360 nan 0.000 0.415 326 A N 0.491 123.322 122.820 0.017 0.000 2.374 326 A HA 0.592 4.911 4.320 -0.001 0.000 0.317 326 A C -0.822 176.745 177.584 -0.028 0.000 1.094 326 A CA -0.594 51.465 52.037 0.037 0.000 0.765 326 A CB 1.519 20.573 19.000 0.090 0.000 1.268 326 A HN 0.433 nan 8.150 nan 0.000 0.438 327 T N 3.002 117.553 114.554 -0.005 0.000 2.912 327 T HA 0.549 4.899 4.350 -0.001 0.000 0.326 327 T C -0.740 173.953 174.700 -0.013 0.000 1.080 327 T CA -0.020 62.020 62.100 -0.099 0.000 1.000 327 T CB -0.521 68.308 68.868 -0.065 0.000 1.008 327 T HN 0.568 nan 8.240 nan 0.000 0.473 328 F N 1.190 121.116 119.950 -0.039 0.000 2.575 328 F HA 0.976 5.502 4.527 -0.001 0.000 0.330 328 F C -0.225 175.587 175.800 0.021 0.000 1.056 328 F CA -1.831 56.176 58.000 0.013 0.000 0.964 328 F CB 0.836 39.858 39.000 0.036 0.000 1.258 328 F HN 0.490 nan 8.300 nan 0.000 0.484 329 A N 1.554 124.549 122.820 0.291 0.000 2.354 329 A HA 0.860 5.180 4.320 -0.001 0.000 0.321 329 A C -1.188 176.573 177.584 0.296 0.000 1.125 329 A CA -0.828 51.317 52.037 0.180 0.000 0.799 329 A CB 1.010 20.075 19.000 0.109 0.000 1.293 329 A HN 0.736 nan 8.150 nan 0.000 0.452 330 I N 0.051 120.744 120.570 0.205 0.000 2.404 330 I HA 0.758 4.927 4.170 -0.001 0.000 0.293 330 I C 0.245 176.441 176.117 0.132 0.000 0.992 330 I CA -0.482 60.939 61.300 0.201 0.000 1.149 330 I CB 1.382 39.497 38.000 0.192 0.000 1.315 330 I HN 0.687 nan 8.210 nan 0.000 0.446 331 T N 1.076 115.705 114.554 0.124 0.000 2.816 331 T HA 0.727 5.077 4.350 -0.001 0.000 0.299 331 T C 0.815 175.564 174.700 0.081 0.000 1.230 331 T CA -0.316 61.840 62.100 0.092 0.000 1.007 331 T CB 1.342 70.266 68.868 0.093 0.000 1.289 331 T HN 0.703 nan 8.240 nan 0.000 0.508 332 A N 0.722 123.577 122.820 0.059 0.000 1.927 332 A HA 0.162 4.482 4.320 -0.001 0.000 0.220 332 A C 2.110 179.733 177.584 0.065 0.000 1.185 332 A CA 1.939 54.001 52.037 0.042 0.000 0.639 332 A CB -1.597 17.421 19.000 0.030 0.000 0.820 332 A HN 1.468 nan 8.150 nan 0.000 0.451 333 G N -1.049 107.809 108.800 0.096 0.000 3.318 333 G HA2 0.450 4.410 3.960 -0.001 0.000 0.230 333 G HA3 0.450 4.410 3.960 -0.001 0.000 0.230 333 G C 1.043 176.044 174.900 0.168 0.000 1.317 333 G CA 0.625 45.812 45.100 0.145 0.000 1.197 333 G HN 1.571 nan 8.290 nan 0.000 0.514 334 G N -0.130 108.743 108.800 0.121 0.000 2.528 334 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.262 334 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.262 334 G C -0.217 174.775 174.900 0.154 0.000 1.200 334 G CA 0.087 45.263 45.100 0.126 0.000 0.951 334 G HN 0.516 nan 8.290 nan 0.000 0.566 335 I N 2.053 122.716 120.570 0.156 0.000 2.498 335 I HA 0.755 4.925 4.170 -0.001 0.000 0.301 335 I C 1.079 177.313 176.117 0.195 0.000 0.984 335 I CA 0.821 62.226 61.300 0.173 0.000 1.204 335 I CB 1.346 39.396 38.000 0.084 0.000 1.362 335 I HN 1.376 nan 8.210 nan 0.000 0.471 336 G N 2.936 111.867 108.800 0.218 0.000 2.600 336 G HA2 0.358 4.318 3.960 -0.001 0.000 0.293 336 G HA3 0.358 4.318 3.960 -0.001 0.000 0.293 336 G C -1.632 173.392 174.900 0.207 0.000 1.408 336 G CA -0.736 44.479 45.100 0.191 0.000 0.782 336 G HN 0.427 nan 8.290 nan 0.000 0.482 337 D N -0.018 120.475 120.400 0.156 0.000 2.361 337 D HA 0.442 5.082 4.640 -0.001 0.000 0.239 337 D C 0.317 176.684 176.300 0.111 0.000 1.200 337 D CA 0.507 54.591 54.000 0.141 0.000 0.915 337 D CB 1.486 42.345 40.800 0.098 0.000 1.170 337 D HN 0.592 nan 8.370 nan 0.000 0.444 338 A N 1.359 124.231 122.820 0.087 0.000 2.316 338 A HA 0.289 4.609 4.320 -0.001 0.000 0.324 338 A C 0.460 178.066 177.584 0.037 0.000 1.375 338 A CA -0.788 51.281 52.037 0.053 0.000 0.882 338 A CB 0.217 19.233 19.000 0.026 0.000 1.152 338 A HN 0.465 nan 8.150 nan 0.000 0.512 339 K N 2.554 122.974 120.400 0.034 0.000 2.140 339 K HA 0.304 4.623 4.320 -0.001 0.000 0.237 339 K C 0.349 176.959 176.600 0.017 0.000 1.045 339 K CA -0.633 55.669 56.287 0.024 0.000 0.896 339 K CB 0.488 33.002 32.500 0.023 0.000 1.122 339 K HN 0.660 nan 8.250 nan 0.000 0.503 340 E N 0.000 120.208 120.200 0.013 0.000 2.725 340 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 340 E CA 0.000 56.406 56.400 0.009 0.000 0.976 340 E CB 0.000 29.705 29.700 0.008 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440