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 1o5q_1_C DATA FIRST_RESID 4 DATA SEQUENCE HSPGQAFRAA LAKENPLQIV GAINANHALL AQRAGYQAIY LSGGGVAAGS DATA SEQUENCE LGLPDLGIST LDDVLTDIRR ITDVCPLPLL VDADIGFGSS AFNVARTVKS DATA SEQUENCE IAKAGAAALH IEDQVXXXXX XXXXXXAIVS KEEMVDRIRA AVDARTDPNF DATA SEQUENCE VIMARTDALA VEGLEAALDR AQAYVDAGAD MLFPEAITEL SMYRRFADVA DATA SEQUENCE QVPILANITE FGATPLFTTD ELRSAHVAMA LYPLSAFRAM NRAAEKVYTV DATA SEQUENCE LRQEGTQKNV IDIMQTRNEL YESINYYQFE EKLDAL 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.360 175.328 0.053 0.000 0.993 4 H CA 0.000 56.072 56.048 0.040 0.000 1.023 4 H CB 0.000 nan 29.762 nan 0.000 1.292 5 S N 2.811 118.547 115.700 0.059 0.000 2.642 5 S HA 0.070 4.540 4.470 0.000 0.000 0.308 5 S C -0.409 174.248 174.600 0.094 0.000 1.255 5 S CA -0.297 57.949 58.200 0.077 0.000 1.057 5 S CB 0.964 64.214 63.200 0.083 0.000 0.785 5 S HN 0.556 nan 8.310 nan 0.000 0.500 6 P HA -0.031 nan 4.420 nan 0.000 0.217 6 P C 1.563 178.945 177.300 0.135 0.000 1.150 6 P CA 1.656 64.827 63.100 0.119 0.000 0.832 6 P CB -0.467 31.307 31.700 0.123 0.000 0.787 7 G N 0.310 109.197 108.800 0.144 0.000 2.422 7 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 7 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 7 G C 1.655 176.643 174.900 0.147 0.000 1.146 7 G CA 0.471 45.645 45.100 0.124 0.000 0.769 7 G HN 0.333 nan 8.290 nan 0.000 0.547 8 Q N 0.142 120.013 119.800 0.119 0.000 2.123 8 Q HA 0.108 4.448 4.340 0.000 0.000 0.199 8 Q C 2.978 179.032 176.000 0.090 0.000 0.966 8 Q CA 0.990 56.848 55.803 0.091 0.000 0.845 8 Q CB -0.197 28.583 28.738 0.071 0.000 0.907 8 Q HN 0.470 nan 8.270 nan 0.000 0.439 9 A N 0.655 123.540 122.820 0.108 0.000 1.902 9 A HA -0.186 4.134 4.320 0.000 0.000 0.217 9 A C 1.841 179.501 177.584 0.127 0.000 1.181 9 A CA 1.000 53.098 52.037 0.102 0.000 0.623 9 A CB -0.674 18.391 19.000 0.109 0.000 0.818 9 A HN 0.399 nan 8.150 nan 0.000 0.443 10 F N 0.797 120.752 119.950 0.008 0.000 2.075 10 F HA -0.149 4.378 4.527 0.000 0.000 0.297 10 F C 2.408 178.203 175.800 -0.008 0.000 1.113 10 F CA 1.909 59.906 58.000 -0.005 0.000 1.218 10 F CB -0.367 38.612 39.000 -0.035 0.000 0.984 10 F HN 0.122 nan 8.300 nan 0.000 0.472 11 R N 0.008 120.525 120.500 0.029 0.000 2.096 11 R HA -0.124 4.216 4.340 0.000 0.000 0.235 11 R C 2.382 178.627 176.300 -0.092 0.000 1.127 11 R CA 1.283 57.343 56.100 -0.066 0.000 0.968 11 R CB -0.861 29.456 30.300 0.028 0.000 0.861 11 R HN 0.379 nan 8.270 nan 0.000 0.440 12 A N 1.034 123.830 122.820 -0.040 0.000 2.015 12 A HA -0.016 4.304 4.320 0.000 0.000 0.219 12 A C 2.310 179.853 177.584 -0.068 0.000 1.163 12 A CA 1.402 53.416 52.037 -0.038 0.000 0.646 12 A CB -0.435 18.563 19.000 -0.004 0.000 0.806 12 A HN 0.383 nan 8.150 nan 0.000 0.448 13 A N -0.175 122.585 122.820 -0.100 0.000 1.898 13 A HA 0.012 4.332 4.320 0.000 0.000 0.216 13 A C 2.139 179.623 177.584 -0.168 0.000 1.181 13 A CA 1.304 53.272 52.037 -0.115 0.000 0.620 13 A CB -0.518 18.411 19.000 -0.118 0.000 0.819 13 A HN 0.453 nan 8.150 nan 0.000 0.442 14 L N -0.780 120.285 121.223 -0.264 0.000 2.017 14 L HA -0.215 4.125 4.340 0.000 0.000 0.208 14 L C 3.088 179.871 176.870 -0.144 0.000 1.073 14 L CA 1.219 55.912 54.840 -0.244 0.000 0.745 14 L CB -0.537 41.341 42.059 -0.302 0.000 0.894 14 L HN 0.460 nan 8.230 nan 0.000 0.432 15 A N -0.210 122.541 122.820 -0.115 0.000 2.019 15 A HA -0.190 4.130 4.320 0.000 0.000 0.219 15 A C 2.192 179.737 177.584 -0.066 0.000 1.164 15 A CA 1.477 53.467 52.037 -0.078 0.000 0.644 15 A CB -0.234 18.731 19.000 -0.058 0.000 0.805 15 A HN 0.369 nan 8.150 nan 0.000 0.449 16 K N -0.980 119.380 120.400 -0.066 0.000 2.356 16 K HA 0.122 4.442 4.320 0.000 0.000 0.195 16 K C 0.308 176.876 176.600 -0.052 0.000 1.037 16 K CA 0.388 56.644 56.287 -0.051 0.000 1.014 16 K CB 0.444 32.920 32.500 -0.041 0.000 0.815 16 K HN 0.537 nan 8.250 nan 0.000 0.507 17 E N 1.213 121.375 120.200 -0.065 0.000 2.260 17 E HA 0.188 4.538 4.350 0.000 0.000 0.266 17 E C -1.809 174.751 176.600 -0.067 0.000 0.887 17 E CA -0.503 55.864 56.400 -0.056 0.000 0.777 17 E CB 1.139 30.813 29.700 -0.044 0.000 1.205 17 E HN -0.061 nan 8.360 nan 0.000 0.414 18 N N 4.756 123.422 118.700 -0.057 0.000 2.519 18 N HA 0.405 5.145 4.740 0.000 0.000 0.286 18 N C -2.912 172.569 175.510 -0.048 0.000 1.079 18 N CA -1.577 51.435 53.050 -0.064 0.000 0.878 18 N CB 1.737 40.181 38.487 -0.072 0.000 1.375 18 N HN 0.201 nan 8.380 nan 0.000 0.514 19 P HA 0.169 nan 4.420 nan 0.000 0.278 19 P C -1.017 176.259 177.300 -0.041 0.000 1.238 19 P CA -0.597 62.466 63.100 -0.063 0.000 0.794 19 P CB 0.677 32.332 31.700 -0.074 0.000 0.955 20 L N 2.795 123.980 121.223 -0.064 0.000 2.315 20 L HA 0.168 4.508 4.340 0.000 0.000 0.283 20 L C -0.089 176.800 176.870 0.031 0.000 1.089 20 L CA 0.302 55.118 54.840 -0.039 0.000 0.833 20 L CB -0.174 41.815 42.059 -0.117 0.000 1.170 20 L HN 0.291 nan 8.230 nan 0.000 0.442 21 Q N 6.219 126.099 119.800 0.133 0.000 2.293 21 Q HA 0.353 4.693 4.340 0.000 0.000 0.263 21 Q C -0.925 175.232 176.000 0.262 0.000 1.002 21 Q CA 0.306 56.283 55.803 0.290 0.000 0.910 21 Q CB 1.074 30.053 28.738 0.402 0.000 1.185 21 Q HN 0.640 nan 8.270 nan 0.000 0.401 22 I N 3.904 124.594 120.570 0.200 0.000 2.390 22 I HA 0.221 4.391 4.170 0.000 0.000 0.283 22 I C -0.070 176.117 176.117 0.116 0.000 1.016 22 I CA -0.946 60.431 61.300 0.129 0.000 1.151 22 I CB 1.129 39.176 38.000 0.079 0.000 1.293 22 I HN 0.312 nan 8.210 nan 0.000 0.458 23 V N 2.611 122.512 119.914 -0.022 0.000 2.617 23 V HA 0.811 4.931 4.120 0.000 0.000 0.298 23 V C 0.635 176.770 176.094 0.070 0.000 1.048 23 V CA -0.455 61.807 62.300 -0.063 0.000 0.964 23 V CB 1.300 32.824 31.823 -0.499 0.000 1.004 23 V HN 0.706 nan 8.190 nan 0.000 0.466 24 G N 1.975 110.872 108.800 0.161 0.000 2.415 24 G HA2 0.624 4.584 3.960 0.000 0.000 0.269 24 G HA3 0.624 4.584 3.960 0.000 0.000 0.269 24 G C -0.244 174.726 174.900 0.117 0.000 1.209 24 G CA -0.132 45.101 45.100 0.222 0.000 0.835 24 G HN 1.675 nan 8.290 nan 0.000 0.534 25 A N 2.081 124.952 122.820 0.084 0.000 2.335 25 A HA 0.541 4.861 4.320 0.000 0.000 0.304 25 A C 0.663 178.259 177.584 0.020 0.000 1.118 25 A CA -0.621 51.475 52.037 0.097 0.000 0.757 25 A CB 1.307 20.361 19.000 0.091 0.000 1.188 25 A HN 0.680 nan 8.150 nan 0.000 0.460 26 I N 1.735 122.310 120.570 0.008 0.000 2.676 26 I HA -0.017 4.153 4.170 0.000 0.000 0.259 26 I C 0.554 176.586 176.117 -0.141 0.000 1.194 26 I CA 1.335 62.554 61.300 -0.134 0.000 1.473 26 I CB -0.403 37.501 38.000 -0.161 0.000 1.096 26 I HN 0.865 nan 8.210 nan 0.000 0.443 27 N N -1.896 116.737 118.700 -0.110 0.000 3.106 27 N HA 0.386 5.126 4.740 0.000 0.000 0.253 27 N C 0.421 175.921 175.510 -0.017 0.000 1.506 27 N CA -0.136 52.862 53.050 -0.087 0.000 0.876 27 N CB 0.308 38.718 38.487 -0.128 0.000 1.452 27 N HN -0.198 nan 8.380 nan 0.000 0.542 28 A N 0.051 122.869 122.820 -0.004 0.000 1.908 28 A HA -0.243 4.077 4.320 0.000 0.000 0.218 28 A C 1.806 179.435 177.584 0.074 0.000 1.181 28 A CA 1.919 53.977 52.037 0.034 0.000 0.627 28 A CB -1.143 17.872 19.000 0.025 0.000 0.818 28 A HN 0.788 nan 8.150 nan 0.000 0.445 29 N N -0.595 118.152 118.700 0.077 0.000 2.043 29 N HA -0.226 4.514 4.740 0.000 0.000 0.193 29 N C 1.637 177.298 175.510 0.251 0.000 1.037 29 N CA 2.001 55.138 53.050 0.145 0.000 0.851 29 N CB -0.442 38.131 38.487 0.143 0.000 1.027 29 N HN 0.584 nan 8.380 nan 0.000 0.422 30 H N 0.439 119.538 119.070 0.048 0.000 2.456 30 H HA 0.109 4.665 4.556 0.000 0.000 0.296 30 H C 1.939 177.298 175.328 0.051 0.000 1.079 30 H CA 1.069 57.148 56.048 0.052 0.000 1.322 30 H CB -0.568 29.226 29.762 0.054 0.000 1.388 30 H HN 0.388 nan 8.280 nan 0.000 0.538 31 A N 0.628 123.551 122.820 0.172 0.000 1.902 31 A HA -0.106 4.214 4.320 0.000 0.000 0.217 31 A C 2.465 180.119 177.584 0.116 0.000 1.181 31 A CA 1.223 53.330 52.037 0.117 0.000 0.623 31 A CB -0.808 18.245 19.000 0.089 0.000 0.818 31 A HN 0.349 nan 8.150 nan 0.000 0.443 32 L N -0.648 120.646 121.223 0.119 0.000 2.083 32 L HA -0.164 4.176 4.340 0.000 0.000 0.209 32 L C 2.537 179.472 176.870 0.109 0.000 1.083 32 L CA 0.849 55.756 54.840 0.113 0.000 0.752 32 L CB -0.507 41.621 42.059 0.115 0.000 0.899 32 L HN 0.384 nan 8.230 nan 0.000 0.433 33 L N -0.487 120.797 121.223 0.102 0.000 2.027 33 L HA -0.186 4.154 4.340 0.000 0.000 0.206 33 L C 2.917 179.848 176.870 0.102 0.000 1.074 33 L CA 1.178 56.060 54.840 0.071 0.000 0.745 33 L CB -0.742 41.314 42.059 -0.006 0.000 0.898 33 L HN 0.233 nan 8.230 nan 0.000 0.433 34 A N -0.372 122.518 122.820 0.117 0.000 1.883 34 A HA -0.310 4.010 4.320 0.000 0.000 0.217 34 A C 2.265 180.018 177.584 0.283 0.000 1.186 34 A CA 2.046 54.205 52.037 0.204 0.000 0.624 34 A CB -0.674 18.371 19.000 0.075 0.000 0.822 34 A HN 0.511 nan 8.150 nan 0.000 0.444 35 Q N -0.503 119.404 119.800 0.179 0.000 2.061 35 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 35 Q C 2.258 178.324 176.000 0.110 0.000 0.984 35 Q CA 1.857 57.748 55.803 0.146 0.000 0.846 35 Q CB -0.139 28.667 28.738 0.114 0.000 0.902 35 Q HN 0.668 nan 8.270 nan 0.000 0.421 36 R N -0.365 120.194 120.500 0.099 0.000 2.152 36 R HA -0.065 4.276 4.340 0.000 0.000 0.232 36 R C 2.078 178.406 176.300 0.046 0.000 1.117 36 R CA 0.967 57.108 56.100 0.069 0.000 0.981 36 R CB -0.227 30.116 30.300 0.071 0.000 0.870 36 R HN 0.285 nan 8.270 nan 0.000 0.451 37 A N -0.105 122.760 122.820 0.074 0.000 2.239 37 A HA 0.149 4.469 4.320 0.000 0.000 0.209 37 A C 1.472 178.968 177.584 -0.146 0.000 1.171 37 A CA 0.986 53.032 52.037 0.014 0.000 0.768 37 A CB -0.162 18.927 19.000 0.149 0.000 0.790 37 A HN 0.471 nan 8.150 nan 0.000 0.478 38 G N -2.756 105.991 108.800 -0.088 0.000 2.176 38 G HA2 -0.261 3.699 3.960 0.000 0.000 0.232 38 G HA3 -0.261 3.699 3.960 0.000 0.000 0.232 38 G C 0.044 174.832 174.900 -0.187 0.000 0.986 38 G CA 0.056 45.065 45.100 -0.152 0.000 0.643 38 G HN 0.423 nan 8.290 nan 0.000 0.522 39 Y N 0.734 121.040 120.300 0.011 0.000 2.480 39 Y HA 0.344 4.894 4.550 0.000 0.000 0.338 39 Y C 1.789 177.707 175.900 0.031 0.000 1.220 39 Y CA 0.478 58.590 58.100 0.020 0.000 1.430 39 Y CB 0.648 39.127 38.460 0.033 0.000 1.311 39 Y HN 0.058 nan 8.280 nan 0.000 0.575 40 Q N 1.373 121.286 119.800 0.188 0.000 2.352 40 Q HA 0.375 4.715 4.340 0.000 0.000 0.212 40 Q C -0.200 175.885 176.000 0.141 0.000 0.888 40 Q CA 0.283 56.155 55.803 0.116 0.000 0.934 40 Q CB 0.837 29.606 28.738 0.051 0.000 1.093 40 Q HN 0.653 nan 8.270 nan 0.000 0.523 41 A N 0.822 123.756 122.820 0.190 0.000 2.594 41 A HA 0.715 5.035 4.320 0.000 0.000 0.295 41 A C -0.802 176.902 177.584 0.199 0.000 1.071 41 A CA -0.793 51.374 52.037 0.216 0.000 0.685 41 A CB 1.148 20.304 19.000 0.260 0.000 1.285 41 A HN 0.179 nan 8.150 nan 0.000 0.405 42 I N -1.854 118.830 120.570 0.191 0.000 3.206 42 I HA 0.885 5.055 4.170 0.000 0.000 0.313 42 I C -0.985 175.266 176.117 0.223 0.000 1.103 42 I CA -1.096 60.298 61.300 0.156 0.000 0.985 42 I CB 2.052 40.118 38.000 0.110 0.000 1.240 42 I HN 0.709 nan 8.210 nan 0.000 0.464 43 Y N 2.044 122.364 120.300 0.033 0.000 2.524 43 Y HA 0.690 5.240 4.550 0.000 0.000 0.347 43 Y C -1.820 174.088 175.900 0.013 0.000 1.005 43 Y CA -1.338 56.778 58.100 0.028 0.000 1.025 43 Y CB 2.129 40.618 38.460 0.048 0.000 1.275 43 Y HN 0.625 nan 8.280 nan 0.000 0.460 44 L N 5.206 126.063 121.223 -0.609 0.000 2.301 44 L HA 0.504 4.844 4.340 0.000 0.000 0.278 44 L C -0.559 175.747 176.870 -0.940 0.000 1.022 44 L CA -0.125 54.383 54.840 -0.554 0.000 0.854 44 L CB 0.897 42.766 42.059 -0.317 0.000 1.226 44 L HN 0.614 nan 8.230 nan 0.000 0.429 45 S N 2.857 118.149 115.700 -0.681 0.000 2.505 45 S HA 0.374 4.844 4.470 0.000 0.000 0.276 45 S C 1.453 175.933 174.600 -0.200 0.000 1.274 45 S CA 0.147 58.112 58.200 -0.392 0.000 1.053 45 S CB 1.084 64.264 63.200 -0.034 0.000 0.919 45 S HN 0.894 nan 8.310 nan 0.000 0.490 46 G N 4.036 112.784 108.800 -0.087 0.000 2.408 46 G HA2 -0.047 3.914 3.960 0.000 0.000 0.217 46 G HA3 -0.047 3.914 3.960 0.000 0.000 0.217 46 G C 1.350 176.248 174.900 -0.003 0.000 1.150 46 G CA 0.586 45.676 45.100 -0.015 0.000 0.776 46 G HN 0.905 nan 8.290 nan 0.000 0.542 47 G N 0.642 109.457 108.800 0.024 0.000 2.422 47 G HA2 0.097 4.057 3.960 0.000 0.000 0.218 47 G HA3 0.097 4.057 3.960 0.000 0.000 0.218 47 G C 1.680 176.555 174.900 -0.042 0.000 1.140 47 G CA 1.289 46.407 45.100 0.031 0.000 0.775 47 G HN 0.558 nan 8.290 nan 0.000 0.545 48 G N 0.341 109.062 108.800 -0.133 0.000 2.403 48 G HA2 -0.068 3.892 3.960 0.000 0.000 0.216 48 G HA3 -0.068 3.892 3.960 0.000 0.000 0.216 48 G C 1.736 176.460 174.900 -0.293 0.000 1.154 48 G CA 1.012 45.898 45.100 -0.357 0.000 0.784 48 G HN 0.288 nan 8.290 nan 0.000 0.538 49 V N 1.618 121.428 119.914 -0.173 0.000 2.295 49 V HA -0.144 3.976 4.120 0.000 0.000 0.246 49 V C 3.311 179.361 176.094 -0.074 0.000 1.049 49 V CA 2.089 64.317 62.300 -0.120 0.000 1.024 49 V CB -0.874 30.902 31.823 -0.077 0.000 0.648 49 V HN 0.471 nan 8.190 nan 0.000 0.447 50 A N 0.045 122.843 122.820 -0.038 0.000 1.835 50 A HA -0.139 4.182 4.320 0.000 0.000 0.215 50 A C 2.397 179.987 177.584 0.010 0.000 1.199 50 A CA 2.438 54.476 52.037 0.002 0.000 0.615 50 A CB -1.008 18.007 19.000 0.026 0.000 0.838 50 A HN 0.574 nan 8.150 nan 0.000 0.444 51 A N -1.113 121.716 122.820 0.016 0.000 1.929 51 A HA 0.266 4.586 4.320 0.000 0.000 0.216 51 A C 2.302 179.958 177.584 0.121 0.000 1.176 51 A CA 1.816 53.910 52.037 0.095 0.000 0.628 51 A CB -1.137 17.977 19.000 0.190 0.000 0.816 51 A HN 0.680 nan 8.150 nan 0.000 0.444 52 G N -0.979 107.778 108.800 -0.071 0.000 2.518 52 G HA2 0.000 3.960 3.960 0.000 0.000 0.213 52 G HA3 0.000 3.960 3.960 0.000 0.000 0.213 52 G C 1.782 176.676 174.900 -0.010 0.000 1.226 52 G CA 1.035 46.097 45.100 -0.064 0.000 0.822 52 G HN 0.438 nan 8.290 nan 0.000 0.546 53 S N 0.439 116.095 115.700 -0.073 0.000 2.382 53 S HA 0.043 4.513 4.470 0.000 0.000 0.228 53 S C 2.132 176.725 174.600 -0.012 0.000 1.027 53 S CA 0.863 59.038 58.200 -0.043 0.000 0.991 53 S CB -0.149 63.011 63.200 -0.067 0.000 0.823 53 S HN 0.259 nan 8.310 nan 0.000 0.469 54 L N -0.336 120.884 121.223 -0.004 0.000 2.609 54 L HA 0.323 4.663 4.340 0.000 0.000 0.230 54 L C 1.520 178.408 176.870 0.029 0.000 1.087 54 L CA 0.309 55.155 54.840 0.010 0.000 0.874 54 L CB -0.401 41.662 42.059 0.007 0.000 1.114 54 L HN 0.426 nan 8.230 nan 0.000 0.488 55 G N 1.723 110.553 108.800 0.050 0.000 2.221 55 G HA2 -0.271 3.689 3.960 0.000 0.000 0.265 55 G HA3 -0.271 3.689 3.960 0.000 0.000 0.265 55 G C -0.092 174.843 174.900 0.058 0.000 1.041 55 G CA 0.294 45.436 45.100 0.070 0.000 0.807 55 G HN 0.230 nan 8.290 nan 0.000 0.502 56 L N 0.385 121.639 121.223 0.051 0.000 2.319 56 L HA 0.630 4.970 4.340 0.000 0.000 0.267 56 L C -1.723 175.178 176.870 0.053 0.000 1.011 56 L CA -2.674 52.193 54.840 0.045 0.000 0.818 56 L CB 2.203 44.282 42.059 0.034 0.000 1.316 56 L HN -0.083 nan 8.230 nan 0.000 0.432 57 P HA 0.009 nan 4.420 nan 0.000 0.274 57 P C -0.986 176.341 177.300 0.046 0.000 1.231 57 P CA -0.286 62.845 63.100 0.051 0.000 0.790 57 P CB 0.788 32.513 31.700 0.042 0.000 0.951 58 D N 1.814 122.244 120.400 0.051 0.000 2.745 58 D HA 0.107 4.747 4.640 0.000 0.000 0.229 58 D C -0.257 176.061 176.300 0.029 0.000 1.088 58 D CA 0.200 54.226 54.000 0.043 0.000 1.054 58 D CB -1.114 39.717 40.800 0.053 0.000 1.132 58 D HN 0.043 nan 8.370 nan 0.000 0.464 59 L N 0.750 121.988 121.223 0.025 0.000 3.168 59 L HA 0.381 4.722 4.340 0.000 0.000 0.277 59 L C 1.373 178.248 176.870 0.009 0.000 1.308 59 L CA -0.344 54.505 54.840 0.014 0.000 0.976 59 L CB 0.483 42.552 42.059 0.017 0.000 1.383 59 L HN 0.345 nan 8.230 nan 0.000 0.572 60 G N -0.075 108.728 108.800 0.005 0.000 2.273 60 G HA2 -0.297 3.663 3.960 0.000 0.000 0.280 60 G HA3 -0.297 3.663 3.960 0.000 0.000 0.280 60 G C 0.966 175.887 174.900 0.035 0.000 1.047 60 G CA 0.885 45.986 45.100 0.002 0.000 0.869 60 G HN 0.466 nan 8.290 nan 0.000 0.502 61 I N 0.464 121.062 120.570 0.047 0.000 2.927 61 I HA 0.057 4.227 4.170 0.000 0.000 0.268 61 I C 1.920 178.078 176.117 0.070 0.000 1.153 61 I CA 0.819 62.149 61.300 0.049 0.000 1.459 61 I CB -0.209 37.812 38.000 0.036 0.000 1.149 61 I HN 0.439 nan 8.210 nan 0.000 0.443 62 S N 1.529 117.282 115.700 0.089 0.000 2.572 62 S HA 0.218 4.688 4.470 0.000 0.000 0.279 62 S C 0.291 174.996 174.600 0.175 0.000 1.341 62 S CA -0.541 57.718 58.200 0.099 0.000 1.043 62 S CB 0.690 63.948 63.200 0.097 0.000 0.887 62 S HN 0.365 nan 8.310 nan 0.000 0.516 63 T N -0.166 114.427 114.554 0.065 0.000 2.937 63 T HA 0.477 4.827 4.350 0.000 0.000 0.283 63 T C 0.943 175.422 174.700 -0.368 0.000 1.012 63 T CA -0.851 61.248 62.100 -0.001 0.000 0.997 63 T CB 0.840 69.686 68.868 -0.035 0.000 1.136 63 T HN 0.494 nan 8.240 nan 0.000 0.551 64 L N 0.794 121.586 121.223 -0.719 0.000 2.079 64 L HA -0.010 4.330 4.340 0.000 0.000 0.210 64 L C 2.111 178.684 176.870 -0.495 0.000 1.081 64 L CA 2.453 56.662 54.840 -1.052 0.000 0.752 64 L CB -1.233 40.391 42.059 -0.724 0.000 0.896 64 L HN 0.981 nan 8.230 nan 0.000 0.433 65 D N -1.031 119.195 120.400 -0.290 0.000 2.123 65 D HA -0.237 4.403 4.640 0.000 0.000 0.196 65 D C 1.696 177.902 176.300 -0.157 0.000 0.992 65 D CA 1.578 55.469 54.000 -0.181 0.000 0.833 65 D CB -0.062 40.667 40.800 -0.118 0.000 0.954 65 D HN 0.471 nan 8.370 nan 0.000 0.455 66 D N -0.240 120.070 120.400 -0.150 0.000 2.123 66 D HA -0.137 4.503 4.640 0.000 0.000 0.196 66 D C 2.315 178.540 176.300 -0.126 0.000 0.992 66 D CA 0.910 54.844 54.000 -0.109 0.000 0.833 66 D CB -0.200 40.555 40.800 -0.076 0.000 0.954 66 D HN 0.214 nan 8.370 nan 0.000 0.455 67 V N 1.593 121.398 119.914 -0.181 0.000 2.261 67 V HA -0.217 3.903 4.120 0.000 0.000 0.246 67 V C 2.765 178.770 176.094 -0.149 0.000 1.047 67 V CA 1.096 63.294 62.300 -0.170 0.000 1.015 67 V CB -0.564 31.123 31.823 -0.227 0.000 0.642 67 V HN 0.183 nan 8.190 nan 0.000 0.446 68 L N -0.195 120.926 121.223 -0.170 0.000 2.013 68 L HA -0.243 4.097 4.340 0.000 0.000 0.212 68 L C 2.669 179.483 176.870 -0.093 0.000 1.073 68 L CA 2.193 56.958 54.840 -0.125 0.000 0.753 68 L CB -1.224 40.757 42.059 -0.129 0.000 0.890 68 L HN 0.374 nan 8.230 nan 0.000 0.432 69 T N -0.821 113.679 114.554 -0.091 0.000 2.665 69 T HA -0.212 4.138 4.350 0.000 0.000 0.268 69 T C 1.459 176.121 174.700 -0.063 0.000 1.035 69 T CA 1.778 63.836 62.100 -0.069 0.000 1.151 69 T CB -0.278 68.551 68.868 -0.065 0.000 0.862 69 T HN 0.327 nan 8.240 nan 0.000 0.438 70 D N 0.588 120.944 120.400 -0.074 0.000 2.178 70 D HA 0.044 4.684 4.640 0.000 0.000 0.202 70 D C 2.057 178.320 176.300 -0.062 0.000 0.974 70 D CA 0.521 54.478 54.000 -0.072 0.000 0.841 70 D CB -0.327 40.418 40.800 -0.092 0.000 0.953 70 D HN 0.376 nan 8.370 nan 0.000 0.478 71 I N 0.672 121.202 120.570 -0.066 0.000 2.179 71 I HA -0.240 3.930 4.170 0.000 0.000 0.242 71 I C 2.445 178.545 176.117 -0.029 0.000 1.088 71 I CA 1.024 62.294 61.300 -0.049 0.000 1.357 71 I CB -0.106 37.864 38.000 -0.049 0.000 1.051 71 I HN -0.053 nan 8.210 nan 0.000 0.409 72 R N 0.539 121.019 120.500 -0.032 0.000 2.066 72 R HA -0.109 4.231 4.340 0.000 0.000 0.232 72 R C 2.465 178.759 176.300 -0.011 0.000 1.131 72 R CA 1.152 57.240 56.100 -0.020 0.000 0.955 72 R CB -0.398 29.886 30.300 -0.026 0.000 0.851 72 R HN 0.357 nan 8.270 nan 0.000 0.432 73 R N 0.556 121.046 120.500 -0.018 0.000 2.083 73 R HA -0.129 4.211 4.340 0.000 0.000 0.237 73 R C 2.362 178.664 176.300 0.003 0.000 1.137 73 R CA 1.599 57.693 56.100 -0.010 0.000 0.951 73 R CB -0.458 29.829 30.300 -0.021 0.000 0.851 73 R HN 0.224 nan 8.270 nan 0.000 0.434 74 I N 0.165 120.734 120.570 -0.002 0.000 2.133 74 I HA -0.252 3.918 4.170 0.000 0.000 0.238 74 I C 2.600 178.734 176.117 0.028 0.000 1.074 74 I CA 1.790 63.097 61.300 0.013 0.000 1.342 74 I CB -0.591 37.411 38.000 0.002 0.000 1.053 74 I HN 0.333 nan 8.210 nan 0.000 0.404 75 T N -2.701 111.866 114.554 0.022 0.000 3.035 75 T HA -0.105 4.245 4.350 0.000 0.000 0.268 75 T C 1.379 176.100 174.700 0.034 0.000 1.109 75 T CA 0.953 63.073 62.100 0.032 0.000 1.119 75 T CB -0.354 68.532 68.868 0.030 0.000 0.900 75 T HN 0.177 nan 8.240 nan 0.000 0.503 76 D N 0.515 120.932 120.400 0.029 0.000 2.224 76 D HA 0.036 4.676 4.640 0.000 0.000 0.205 76 D C 1.916 178.245 176.300 0.049 0.000 0.965 76 D CA 0.485 54.505 54.000 0.033 0.000 0.852 76 D CB 0.180 40.996 40.800 0.026 0.000 0.947 76 D HN 0.389 nan 8.370 nan 0.000 0.494 77 V N -0.869 119.078 119.914 0.056 0.000 3.572 77 V HA 0.183 4.303 4.120 0.000 0.000 0.260 77 V C -0.014 176.126 176.094 0.077 0.000 1.324 77 V CA 0.049 62.395 62.300 0.077 0.000 1.068 77 V CB 1.028 32.904 31.823 0.088 0.000 0.837 77 V HN 0.166 nan 8.190 nan 0.000 0.450 78 C N 3.442 122.783 119.300 0.068 0.000 2.281 78 C HA 0.604 5.064 4.460 0.000 0.000 0.323 78 C C -0.764 174.267 174.990 0.067 0.000 1.270 78 C CA -1.350 57.712 59.018 0.073 0.000 1.559 78 C CB 1.366 29.152 27.740 0.077 0.000 2.239 78 C HN 0.468 nan 8.230 nan 0.000 0.488 79 P HA 0.016 nan 4.420 nan 0.000 0.236 79 P C 0.253 177.599 177.300 0.076 0.000 1.177 79 P CA 0.520 63.658 63.100 0.064 0.000 0.773 79 P CB 0.075 31.808 31.700 0.055 0.000 0.878 80 L N 3.237 124.512 121.223 0.087 0.000 2.540 80 L HA 0.110 4.450 4.340 0.000 0.000 0.276 80 L C -1.569 175.370 176.870 0.115 0.000 1.212 80 L CA -1.666 53.237 54.840 0.106 0.000 0.893 80 L CB -0.621 41.509 42.059 0.119 0.000 1.138 80 L HN -0.045 nan 8.230 nan 0.000 0.491 81 P HA -0.002 nan 4.420 nan 0.000 0.264 81 P C -0.843 176.541 177.300 0.140 0.000 1.193 81 P CA -0.256 62.939 63.100 0.158 0.000 0.763 81 P CB 1.105 32.964 31.700 0.264 0.000 0.810 82 L N 5.090 126.344 121.223 0.053 0.000 2.287 82 L HA 0.427 4.767 4.340 0.000 0.000 0.287 82 L C -0.770 176.041 176.870 -0.098 0.000 1.022 82 L CA -0.981 53.870 54.840 0.019 0.000 0.814 82 L CB 1.151 43.220 42.059 0.017 0.000 1.217 82 L HN 0.206 nan 8.230 nan 0.000 0.420 83 L N 6.372 127.557 121.223 -0.064 0.000 2.292 83 L HA 0.655 4.995 4.340 0.000 0.000 0.284 83 L C -0.962 175.912 176.870 0.006 0.000 1.065 83 L CA 0.084 54.846 54.840 -0.130 0.000 0.806 83 L CB 1.451 43.518 42.059 0.014 0.000 1.175 83 L HN 0.444 nan 8.230 nan 0.000 0.431 84 V N 3.984 123.846 119.914 -0.088 0.000 2.555 84 V HA 0.324 4.444 4.120 0.000 0.000 0.302 84 V C -0.676 175.246 176.094 -0.287 0.000 1.038 84 V CA -0.791 61.407 62.300 -0.170 0.000 0.887 84 V CB 1.753 33.517 31.823 -0.098 0.000 0.991 84 V HN 0.756 nan 8.190 nan 0.000 0.434 85 D N 3.693 123.857 120.400 -0.395 0.000 2.374 85 D HA 0.311 4.951 4.640 0.000 0.000 0.240 85 D C 0.655 176.833 176.300 -0.203 0.000 1.229 85 D CA -0.093 53.584 54.000 -0.538 0.000 0.895 85 D CB 1.533 42.224 40.800 -0.182 0.000 1.046 85 D HN 0.652 nan 8.370 nan 0.000 0.498 86 A N 3.980 126.695 122.820 -0.175 0.000 2.370 86 A HA 0.159 4.480 4.320 0.000 0.000 0.238 86 A C 1.023 178.597 177.584 -0.016 0.000 1.289 86 A CA 0.456 52.545 52.037 0.086 0.000 0.885 86 A CB -0.400 18.658 19.000 0.096 0.000 0.961 86 A HN 0.741 nan 8.150 nan 0.000 0.499 87 D N -0.241 120.107 120.400 -0.086 0.000 3.771 87 D HA -0.308 4.332 4.640 0.000 0.000 0.145 87 D C 0.773 176.980 176.300 -0.155 0.000 0.892 87 D CA 2.916 56.805 54.000 -0.185 0.000 1.080 87 D CB -1.051 39.429 40.800 -0.534 0.000 0.498 87 D HN 0.733 nan 8.370 nan 0.000 0.499 88 I N -2.751 117.664 120.570 -0.257 0.000 3.976 88 I HA 0.608 4.778 4.170 0.000 0.000 0.337 88 I C 1.357 177.400 176.117 -0.124 0.000 1.359 88 I CA 0.464 61.669 61.300 -0.158 0.000 1.098 88 I CB 0.465 38.376 38.000 -0.147 0.000 1.027 88 I HN 0.689 nan 8.210 nan 0.000 0.394 89 G N 0.803 109.524 108.800 -0.133 0.000 2.205 89 G HA2 -0.226 3.734 3.960 0.000 0.000 0.180 89 G HA3 -0.226 3.734 3.960 0.000 0.000 0.180 89 G C 0.156 175.133 174.900 0.128 0.000 1.004 89 G CA -0.308 44.802 45.100 0.017 0.000 0.670 89 G HN 0.265 nan 8.290 nan 0.000 0.496 90 F N -0.457 119.489 119.950 -0.006 0.000 2.457 90 F HA 0.198 4.725 4.527 0.000 0.000 0.290 90 F C 1.067 176.869 175.800 0.003 0.000 1.058 90 F CA 1.922 59.919 58.000 -0.005 0.000 1.051 90 F CB -1.014 37.980 39.000 -0.011 0.000 1.331 90 F HN 1.739 nan 8.300 nan 0.000 0.814 91 G N 0.510 109.367 108.800 0.094 0.000 2.542 91 G HA2 0.373 4.334 3.960 0.000 0.000 0.391 91 G HA3 0.373 4.334 3.960 0.000 0.000 0.391 91 G C 0.165 175.085 174.900 0.033 0.000 1.551 91 G CA -0.436 44.711 45.100 0.078 0.000 0.946 91 G HN 1.105 nan 8.290 nan 0.000 0.662 92 S N -0.197 115.516 115.700 0.023 0.000 2.607 92 S HA 0.414 4.884 4.470 0.000 0.000 0.224 92 S C 1.139 175.738 174.600 -0.001 0.000 0.969 92 S CA 0.900 59.102 58.200 0.002 0.000 0.927 92 S CB 0.346 63.547 63.200 0.001 0.000 0.772 92 S HN 1.675 nan 8.310 nan 0.000 0.533 93 S N -0.208 115.504 115.700 0.019 0.000 2.549 93 S HA 0.734 5.204 4.470 0.000 0.000 0.297 93 S C 1.120 175.699 174.600 -0.036 0.000 1.115 93 S CA -0.250 57.948 58.200 -0.003 0.000 1.059 93 S CB 1.398 64.648 63.200 0.083 0.000 1.046 93 S HN 0.356 nan 8.310 nan 0.000 0.506 94 A N 3.724 126.449 122.820 -0.157 0.000 1.933 94 A HA 0.064 4.384 4.320 0.000 0.000 0.218 94 A C 1.563 179.095 177.584 -0.087 0.000 1.175 94 A CA 1.456 53.392 52.037 -0.167 0.000 0.628 94 A CB -0.939 17.894 19.000 -0.279 0.000 0.814 94 A HN 0.814 nan 8.150 nan 0.000 0.444 95 F N 1.119 121.073 119.950 0.006 0.000 2.069 95 F HA -0.219 4.308 4.527 0.000 0.000 0.298 95 F C 2.366 178.171 175.800 0.009 0.000 1.113 95 F CA 1.371 59.374 58.000 0.005 0.000 1.214 95 F CB -0.937 38.065 39.000 0.004 0.000 0.978 95 F HN 0.250 nan 8.300 nan 0.000 0.474 96 N N 0.617 119.446 118.700 0.215 0.000 2.036 96 N HA -0.174 4.566 4.740 0.000 0.000 0.195 96 N C 2.159 177.733 175.510 0.106 0.000 1.037 96 N CA 1.782 54.914 53.050 0.137 0.000 0.855 96 N CB -0.999 37.558 38.487 0.117 0.000 1.033 96 N HN 0.130 nan 8.380 nan 0.000 0.423 97 V N 1.971 121.932 119.914 0.079 0.000 2.324 97 V HA -0.271 3.849 4.120 0.000 0.000 0.250 97 V C 2.529 178.660 176.094 0.061 0.000 1.060 97 V CA 1.983 64.321 62.300 0.063 0.000 1.042 97 V CB -1.037 30.802 31.823 0.027 0.000 0.650 97 V HN 0.350 nan 8.190 nan 0.000 0.450 98 A N -0.336 122.523 122.820 0.065 0.000 1.902 98 A HA -0.248 4.072 4.320 0.000 0.000 0.217 98 A C 2.433 180.042 177.584 0.041 0.000 1.181 98 A CA 1.996 54.067 52.037 0.057 0.000 0.623 98 A CB -0.561 18.490 19.000 0.085 0.000 0.818 98 A HN 0.475 nan 8.150 nan 0.000 0.443 99 R N -0.947 119.585 120.500 0.055 0.000 2.115 99 R HA -0.089 4.251 4.340 0.000 0.000 0.230 99 R C 1.974 178.276 176.300 0.003 0.000 1.111 99 R CA 1.742 57.855 56.100 0.022 0.000 0.976 99 R CB -0.372 29.945 30.300 0.028 0.000 0.870 99 R HN 0.510 nan 8.270 nan 0.000 0.445 100 T N 0.165 114.738 114.554 0.032 0.000 2.777 100 T HA -0.065 4.285 4.350 0.000 0.000 0.266 100 T C 1.780 176.487 174.700 0.011 0.000 1.040 100 T CA 1.231 63.352 62.100 0.035 0.000 1.141 100 T CB -0.020 68.925 68.868 0.129 0.000 0.868 100 T HN 0.012 nan 8.240 nan 0.000 0.444 101 V N 1.484 121.406 119.914 0.013 0.000 2.307 101 V HA -0.167 3.953 4.120 0.000 0.000 0.245 101 V C 2.438 178.446 176.094 -0.144 0.000 1.045 101 V CA 1.622 63.909 62.300 -0.021 0.000 1.024 101 V CB -0.441 31.386 31.823 0.008 0.000 0.651 101 V HN 0.450 nan 8.190 nan 0.000 0.449 102 K N -0.044 120.285 120.400 -0.119 0.000 2.026 102 K HA -0.136 4.184 4.320 0.000 0.000 0.208 102 K C 2.441 178.949 176.600 -0.154 0.000 1.048 102 K CA 1.737 57.931 56.287 -0.156 0.000 0.929 102 K CB -0.363 32.082 32.500 -0.092 0.000 0.713 102 K HN 0.326 nan 8.250 nan 0.000 0.439 103 S N 1.224 116.861 115.700 -0.106 0.000 2.368 103 S HA -0.087 4.383 4.470 0.000 0.000 0.225 103 S C 1.956 176.490 174.600 -0.109 0.000 1.030 103 S CA 1.007 59.147 58.200 -0.099 0.000 0.999 103 S CB -0.209 62.940 63.200 -0.085 0.000 0.844 103 S HN 0.202 nan 8.310 nan 0.000 0.459 104 I N 1.446 121.954 120.570 -0.104 0.000 2.226 104 I HA -0.238 3.932 4.170 0.000 0.000 0.245 104 I C 2.668 178.730 176.117 -0.092 0.000 1.100 104 I CA 1.188 62.447 61.300 -0.068 0.000 1.374 104 I CB -0.514 37.492 38.000 0.010 0.000 1.057 104 I HN 0.281 nan 8.210 nan 0.000 0.413 105 A N 0.565 123.212 122.820 -0.289 0.000 1.898 105 A HA -0.252 4.068 4.320 0.000 0.000 0.216 105 A C 2.364 179.838 177.584 -0.183 0.000 1.181 105 A CA 1.771 53.550 52.037 -0.430 0.000 0.620 105 A CB -0.489 17.933 19.000 -0.963 0.000 0.819 105 A HN 0.318 nan 8.150 nan 0.000 0.442 106 K N -0.261 120.041 120.400 -0.163 0.000 2.147 106 K HA -0.054 4.266 4.320 0.000 0.000 0.205 106 K C 1.950 178.514 176.600 -0.060 0.000 1.049 106 K CA 1.088 57.317 56.287 -0.097 0.000 0.936 106 K CB -0.290 32.156 32.500 -0.090 0.000 0.722 106 K HN 0.377 nan 8.250 nan 0.000 0.446 107 A N -0.114 122.670 122.820 -0.060 0.000 2.125 107 A HA 0.039 4.359 4.320 0.000 0.000 0.219 107 A C 1.462 179.036 177.584 -0.016 0.000 1.156 107 A CA 1.449 53.462 52.037 -0.041 0.000 0.671 107 A CB -0.416 18.554 19.000 -0.051 0.000 0.794 107 A HN 0.585 nan 8.150 nan 0.000 0.459 108 G N -3.058 105.742 108.800 0.000 0.000 2.205 108 G HA2 0.242 4.202 3.960 0.000 0.000 0.180 108 G HA3 0.242 4.202 3.960 0.000 0.000 0.180 108 G C 0.331 175.276 174.900 0.074 0.000 1.004 108 G CA 0.099 45.218 45.100 0.032 0.000 0.670 108 G HN 1.408 nan 8.290 nan 0.000 0.496 109 A N 0.155 123.041 122.820 0.110 0.000 2.425 109 A HA 0.817 5.137 4.320 0.000 0.000 0.242 109 A C 1.533 179.288 177.584 0.286 0.000 1.077 109 A CA 1.037 53.173 52.037 0.166 0.000 0.781 109 A CB 0.801 19.921 19.000 0.200 0.000 1.020 109 A HN 1.643 nan 8.150 nan 0.000 0.494 110 A N 0.625 123.473 122.820 0.047 0.000 2.063 110 A HA 0.621 4.941 4.320 0.000 0.000 0.211 110 A C 1.004 178.187 177.584 -0.668 0.000 1.177 110 A CA 1.385 53.367 52.037 -0.092 0.000 0.759 110 A CB -0.214 18.741 19.000 -0.074 0.000 0.857 110 A HN 2.223 nan 8.150 nan 0.000 0.468 111 A N -1.151 121.191 122.820 -0.797 0.000 2.581 111 A HA 0.703 5.023 4.320 0.000 0.000 0.290 111 A C -1.558 175.700 177.584 -0.544 0.000 1.119 111 A CA -0.189 51.195 52.037 -1.088 0.000 0.670 111 A CB 0.682 19.000 19.000 -1.136 0.000 1.280 111 A HN 1.341 nan 8.150 nan 0.000 0.425 112 L N -2.039 118.972 121.223 -0.354 0.000 2.622 112 L HA 0.925 5.265 4.340 0.000 0.000 0.258 112 L C -0.924 175.961 176.870 0.026 0.000 0.996 112 L CA -0.684 54.104 54.840 -0.086 0.000 0.858 112 L CB 1.526 43.637 42.059 0.088 0.000 1.449 112 L HN 1.122 nan 8.230 nan 0.000 0.411 113 H N 0.253 119.379 119.070 0.093 0.000 2.589 113 H HA 0.820 5.376 4.556 0.000 0.000 0.351 113 H C -1.480 173.888 175.328 0.066 0.000 1.074 113 H CA -1.201 54.910 56.048 0.106 0.000 1.203 113 H CB 1.544 31.435 29.762 0.214 0.000 1.558 113 H HN 0.997 nan 8.280 nan 0.000 0.522 114 I N 3.162 123.856 120.570 0.207 0.000 2.474 114 I HA 0.330 4.500 4.170 0.000 0.000 0.294 114 I C -0.441 175.691 176.117 0.025 0.000 1.005 114 I CA -0.760 60.596 61.300 0.093 0.000 1.113 114 I CB 1.433 39.449 38.000 0.026 0.000 1.289 114 I HN 0.967 nan 8.210 nan 0.000 0.436 115 E N 4.220 124.407 120.200 -0.023 0.000 2.243 115 E HA 0.291 4.641 4.350 0.000 0.000 0.260 115 E C -1.088 175.444 176.600 -0.113 0.000 0.985 115 E CA -0.671 55.671 56.400 -0.096 0.000 0.858 115 E CB 1.342 30.971 29.700 -0.118 0.000 1.210 115 E HN 0.612 nan 8.360 nan 0.000 0.411 116 D N 0.048 120.386 120.400 -0.103 0.000 2.460 116 D HA 0.030 4.670 4.640 0.000 0.000 0.229 116 D C -0.177 176.099 176.300 -0.040 0.000 1.170 116 D CA -0.250 53.707 54.000 -0.071 0.000 0.827 116 D CB 0.032 40.829 40.800 -0.005 0.000 0.973 116 D HN 0.284 nan 8.370 nan 0.000 0.496 117 Q N 0.217 119.983 119.800 -0.057 0.000 2.368 117 Q HA 0.350 4.690 4.340 0.000 0.000 0.237 117 Q C 0.221 176.195 176.000 -0.044 0.000 0.987 117 Q CA -0.679 55.096 55.803 -0.047 0.000 0.896 117 Q CB 1.942 30.646 28.738 -0.058 0.000 1.241 117 Q HN 0.051 nan 8.270 nan 0.000 0.485 131 I N -0.025 120.546 120.570 0.001 0.000 2.957 131 I HA 0.904 5.074 4.170 0.000 0.000 0.310 131 I C 0.322 176.445 176.117 0.010 0.000 1.063 131 I CA -1.262 60.039 61.300 0.003 0.000 1.033 131 I CB 1.857 39.866 38.000 0.015 0.000 1.230 131 I HN 0.837 nan 8.210 nan 0.000 0.447 132 V N 1.102 121.022 119.914 0.009 0.000 3.264 132 V HA 0.497 4.617 4.120 0.000 0.000 0.304 132 V C 0.798 176.915 176.094 0.039 0.000 1.086 132 V CA -0.063 62.245 62.300 0.013 0.000 1.090 132 V CB 0.972 32.793 31.823 -0.002 0.000 1.112 132 V HN 1.055 nan 8.190 nan 0.000 0.472 133 S N 0.816 116.538 115.700 0.037 0.000 2.606 133 S HA 0.180 4.650 4.470 0.000 0.000 0.257 133 S C 0.977 175.634 174.600 0.095 0.000 1.327 133 S CA 0.390 58.622 58.200 0.053 0.000 0.984 133 S CB 0.547 63.769 63.200 0.035 0.000 0.941 133 S HN 1.005 nan 8.310 nan 0.000 0.576 134 K N 0.425 120.891 120.400 0.111 0.000 2.001 134 K HA -0.125 4.195 4.320 0.000 0.000 0.208 134 K C 1.816 178.505 176.600 0.148 0.000 1.048 134 K CA 1.584 57.983 56.287 0.186 0.000 0.932 134 K CB -0.515 32.053 32.500 0.114 0.000 0.715 134 K HN 0.633 nan 8.250 nan 0.000 0.437 135 E N 0.995 121.244 120.200 0.083 0.000 2.171 135 E HA -0.225 4.125 4.350 0.000 0.000 0.197 135 E C 1.726 178.348 176.600 0.037 0.000 0.997 135 E CA 1.516 57.949 56.400 0.055 0.000 0.810 135 E CB -0.130 29.590 29.700 0.033 0.000 0.738 135 E HN 0.370 nan 8.360 nan 0.000 0.467 136 E N 0.010 120.230 120.200 0.032 0.000 2.006 136 E HA -0.167 4.183 4.350 0.000 0.000 0.192 136 E C 1.880 178.469 176.600 -0.018 0.000 0.993 136 E CA 1.297 57.700 56.400 0.004 0.000 0.808 136 E CB -0.329 29.373 29.700 0.003 0.000 0.764 136 E HN 0.168 nan 8.360 nan 0.000 0.449 137 M N -0.098 119.489 119.600 -0.022 0.000 2.144 137 M HA -0.123 4.357 4.480 0.000 0.000 0.260 137 M C 1.882 178.088 176.300 -0.157 0.000 1.067 137 M CA 1.274 56.489 55.300 -0.141 0.000 1.095 137 M CB -0.377 32.067 32.600 -0.260 0.000 1.365 137 M HN 0.133 nan 8.290 nan 0.000 0.406 138 V N 0.208 120.108 119.914 -0.024 0.000 2.490 138 V HA -0.264 3.856 4.120 0.000 0.000 0.250 138 V C 1.931 178.018 176.094 -0.012 0.000 1.061 138 V CA 2.004 64.313 62.300 0.016 0.000 1.064 138 V CB -0.961 30.913 31.823 0.085 0.000 0.670 138 V HN 0.454 nan 8.190 nan 0.000 0.461 139 D N -0.383 120.004 120.400 -0.022 0.000 2.194 139 D HA -0.063 4.577 4.640 0.000 0.000 0.204 139 D C 2.402 178.677 176.300 -0.042 0.000 0.964 139 D CA 0.734 54.717 54.000 -0.028 0.000 0.846 139 D CB -0.009 40.772 40.800 -0.031 0.000 0.962 139 D HN 0.410 nan 8.370 nan 0.000 0.490 140 R N 0.484 120.949 120.500 -0.059 0.000 2.066 140 R HA -0.010 4.330 4.340 0.000 0.000 0.232 140 R C 2.573 178.845 176.300 -0.047 0.000 1.131 140 R CA 0.656 56.721 56.100 -0.058 0.000 0.955 140 R CB -0.208 30.045 30.300 -0.079 0.000 0.851 140 R HN 0.189 nan 8.270 nan 0.000 0.432 141 I N 0.627 121.157 120.570 -0.068 0.000 2.208 141 I HA -0.311 3.859 4.170 0.000 0.000 0.245 141 I C 2.384 178.499 176.117 -0.003 0.000 1.097 141 I CA 1.483 62.758 61.300 -0.042 0.000 1.363 141 I CB -0.268 37.695 38.000 -0.063 0.000 1.051 141 I HN 0.161 nan 8.210 nan 0.000 0.413 142 R N 0.631 121.129 120.500 -0.004 0.000 2.115 142 R HA -0.048 4.292 4.340 0.000 0.000 0.226 142 R C 2.445 178.749 176.300 0.007 0.000 1.100 142 R CA 1.259 57.364 56.100 0.008 0.000 0.980 142 R CB -0.376 29.927 30.300 0.005 0.000 0.875 142 R HN 0.353 nan 8.270 nan 0.000 0.445 143 A N 1.293 124.110 122.820 -0.006 0.000 1.930 143 A HA -0.049 4.271 4.320 0.000 0.000 0.217 143 A C 2.325 179.919 177.584 0.017 0.000 1.175 143 A CA 1.553 53.587 52.037 -0.004 0.000 0.627 143 A CB -0.414 18.573 19.000 -0.023 0.000 0.815 143 A HN 0.370 nan 8.150 nan 0.000 0.443 144 A N -0.560 122.275 122.820 0.024 0.000 1.872 144 A HA 0.063 4.383 4.320 0.000 0.000 0.214 144 A C 2.155 179.776 177.584 0.061 0.000 1.187 144 A CA 1.591 53.657 52.037 0.047 0.000 0.614 144 A CB -0.864 18.172 19.000 0.059 0.000 0.826 144 A HN 0.383 nan 8.150 nan 0.000 0.442 145 V N 0.661 120.610 119.914 0.058 0.000 2.490 145 V HA -0.233 3.887 4.120 0.000 0.000 0.250 145 V C 2.243 178.369 176.094 0.053 0.000 1.061 145 V CA 2.390 64.731 62.300 0.068 0.000 1.064 145 V CB -0.810 31.049 31.823 0.060 0.000 0.670 145 V HN 0.710 nan 8.190 nan 0.000 0.461 146 D N 0.488 120.911 120.400 0.039 0.000 2.097 146 D HA -0.106 4.534 4.640 0.000 0.000 0.197 146 D C 2.143 178.460 176.300 0.028 0.000 0.984 146 D CA 1.438 55.457 54.000 0.031 0.000 0.826 146 D CB -0.128 40.687 40.800 0.024 0.000 0.973 146 D HN 0.343 nan 8.370 nan 0.000 0.460 147 A N 0.342 123.177 122.820 0.026 0.000 1.930 147 A HA -0.098 4.222 4.320 0.000 0.000 0.217 147 A C 1.498 179.076 177.584 -0.010 0.000 1.175 147 A CA 0.448 52.492 52.037 0.012 0.000 0.627 147 A CB -0.600 18.407 19.000 0.012 0.000 0.815 147 A HN 0.267 nan 8.150 nan 0.000 0.443 148 R N 0.934 121.436 120.500 0.003 0.000 2.494 148 R HA 0.024 4.364 4.340 0.000 0.000 0.291 148 R C 1.295 177.589 176.300 -0.010 0.000 0.953 148 R CA 1.015 57.107 56.100 -0.013 0.000 1.098 148 R CB 0.398 30.749 30.300 0.086 0.000 0.911 148 R HN 0.530 nan 8.270 nan 0.000 0.407 149 T N 0.110 114.635 114.554 -0.047 0.000 2.925 149 T HA -0.053 4.297 4.350 0.000 0.000 0.245 149 T C 0.616 175.322 174.700 0.010 0.000 1.025 149 T CA 0.279 62.366 62.100 -0.022 0.000 1.149 149 T CB 0.020 68.862 68.868 -0.043 0.000 0.866 149 T HN 0.554 nan 8.240 nan 0.000 0.437 150 D N 3.628 124.038 120.400 0.017 0.000 2.316 150 D HA 0.219 4.859 4.640 0.000 0.000 0.245 150 D C -1.345 175.028 176.300 0.122 0.000 1.171 150 D CA -2.393 51.648 54.000 0.069 0.000 0.856 150 D CB 1.895 42.747 40.800 0.088 0.000 1.090 150 D HN 0.096 nan 8.370 nan 0.000 0.476 151 P HA -0.131 nan 4.420 nan 0.000 0.219 151 P C 0.781 178.156 177.300 0.125 0.000 1.146 151 P CA 0.681 63.843 63.100 0.104 0.000 0.808 151 P CB 0.537 32.281 31.700 0.073 0.000 0.779 152 N N -0.669 118.108 118.700 0.129 0.000 2.459 152 N HA -0.061 4.679 4.740 0.000 0.000 0.181 152 N C 0.513 176.114 175.510 0.151 0.000 1.046 152 N CA 0.142 53.266 53.050 0.125 0.000 0.904 152 N CB -0.533 38.020 38.487 0.110 0.000 0.964 152 N HN 0.187 nan 8.380 nan 0.000 0.444 153 F N 2.085 122.062 119.950 0.045 0.000 2.578 153 F HA 0.022 4.549 4.527 0.000 0.000 0.376 153 F C 0.277 176.100 175.800 0.038 0.000 1.085 153 F CA -0.312 57.706 58.000 0.030 0.000 1.260 153 F CB 0.573 39.581 39.000 0.012 0.000 1.095 153 F HN -0.338 nan 8.300 nan 0.000 0.573 154 V N 7.730 127.311 119.914 -0.555 0.000 2.498 154 V HA 0.168 4.288 4.120 0.000 0.000 0.279 154 V C 0.268 176.180 176.094 -0.304 0.000 1.048 154 V CA -0.600 61.516 62.300 -0.308 0.000 0.967 154 V CB 1.062 32.766 31.823 -0.199 0.000 0.988 154 V HN 0.423 nan 8.190 nan 0.000 0.473 155 I N 5.949 126.496 120.570 -0.038 0.000 2.371 155 I HA 0.364 4.534 4.170 0.000 0.000 0.282 155 I C -0.045 176.110 176.117 0.063 0.000 1.031 155 I CA -0.097 61.228 61.300 0.042 0.000 1.180 155 I CB 1.180 39.242 38.000 0.103 0.000 1.336 155 I HN 0.648 nan 8.210 nan 0.000 0.467 156 M N 5.377 125.026 119.600 0.081 0.000 2.188 156 M HA 0.606 5.086 4.480 0.000 0.000 0.357 156 M C -0.290 176.102 176.300 0.153 0.000 1.204 156 M CA -0.365 55.020 55.300 0.141 0.000 1.095 156 M CB 1.440 34.157 32.600 0.196 0.000 1.604 156 M HN 0.630 nan 8.290 nan 0.000 0.464 157 A N 5.870 128.771 122.820 0.135 0.000 2.260 157 A HA 0.528 4.848 4.320 0.000 0.000 0.314 157 A C -0.602 177.044 177.584 0.102 0.000 1.257 157 A CA -0.696 51.389 52.037 0.080 0.000 0.871 157 A CB 0.510 19.558 19.000 0.080 0.000 1.166 157 A HN 0.964 nan 8.150 nan 0.000 0.522 158 R N 1.755 122.247 120.500 -0.013 0.000 2.393 158 R HA 0.585 4.925 4.340 0.000 0.000 0.310 158 R C -0.899 175.336 176.300 -0.107 0.000 0.968 158 R CA -0.065 55.933 56.100 -0.170 0.000 0.867 158 R CB 1.366 31.345 30.300 -0.535 0.000 1.124 158 R HN 0.638 nan 8.270 nan 0.000 0.450 159 T N 1.630 116.144 114.554 -0.067 0.000 2.848 159 T HA 0.257 4.607 4.350 0.000 0.000 0.285 159 T C -0.482 174.177 174.700 -0.069 0.000 0.995 159 T CA -0.686 61.441 62.100 0.044 0.000 0.970 159 T CB 1.170 70.169 68.868 0.220 0.000 0.976 159 T HN 0.668 nan 8.240 nan 0.000 0.441 160 D N 3.721 124.091 120.400 -0.050 0.000 2.463 160 D HA 0.219 4.859 4.640 0.000 0.000 0.224 160 D C 1.705 178.000 176.300 -0.008 0.000 1.174 160 D CA -0.036 53.928 54.000 -0.061 0.000 0.829 160 D CB 0.721 41.475 40.800 -0.076 0.000 0.993 160 D HN 0.667 nan 8.370 nan 0.000 0.497 161 A N 0.765 123.601 122.820 0.027 0.000 1.978 161 A HA -0.135 4.185 4.320 0.000 0.000 0.220 161 A C 2.144 179.751 177.584 0.037 0.000 1.170 161 A CA 0.752 52.814 52.037 0.041 0.000 0.636 161 A CB -0.538 18.500 19.000 0.062 0.000 0.810 161 A HN 0.267 nan 8.150 nan 0.000 0.448 162 L N -1.001 120.248 121.223 0.044 0.000 2.450 162 L HA -0.162 4.178 4.340 0.000 0.000 0.224 162 L C 2.676 179.559 176.870 0.022 0.000 1.149 162 L CA 0.645 55.511 54.840 0.043 0.000 0.816 162 L CB -0.373 41.716 42.059 0.051 0.000 0.932 162 L HN 0.475 nan 8.230 nan 0.000 0.449 163 A N -0.488 122.340 122.820 0.012 0.000 2.132 163 A HA 0.076 4.396 4.320 0.000 0.000 0.213 163 A C 1.718 179.307 177.584 0.009 0.000 1.154 163 A CA 1.176 53.218 52.037 0.008 0.000 0.753 163 A CB 0.053 19.054 19.000 0.001 0.000 0.826 163 A HN 0.314 nan 8.150 nan 0.000 0.469 164 V N -4.748 115.173 119.914 0.011 0.000 3.432 164 V HA 0.387 4.507 4.120 0.000 0.000 0.290 164 V C -0.096 176.004 176.094 0.011 0.000 1.591 164 V CA -0.253 62.053 62.300 0.009 0.000 1.069 164 V CB -0.379 31.448 31.823 0.007 0.000 0.892 164 V HN 0.271 nan 8.190 nan 0.000 0.436 165 E N 0.483 120.692 120.200 0.015 0.000 2.423 165 E HA 0.699 5.050 4.350 0.000 0.000 0.269 165 E C -0.202 176.407 176.600 0.015 0.000 0.948 165 E CA -0.542 55.866 56.400 0.014 0.000 0.802 165 E CB 2.175 31.886 29.700 0.017 0.000 1.339 165 E HN 0.371 nan 8.360 nan 0.000 0.445 166 G N 0.309 109.113 108.800 0.007 0.000 2.451 166 G HA2 0.249 4.209 3.960 0.000 0.000 0.303 166 G HA3 0.249 4.209 3.960 0.000 0.000 0.303 166 G C 0.518 175.418 174.900 0.000 0.000 1.166 166 G CA -0.437 44.664 45.100 0.002 0.000 0.884 166 G HN 0.410 nan 8.290 nan 0.000 0.514 167 L N 0.208 121.427 121.223 -0.006 0.000 2.021 167 L HA -0.157 4.183 4.340 0.000 0.000 0.215 167 L C 2.635 179.442 176.870 -0.104 0.000 1.074 167 L CA 2.162 56.984 54.840 -0.030 0.000 0.760 167 L CB -0.312 41.715 42.059 -0.053 0.000 0.889 167 L HN 0.592 nan 8.230 nan 0.000 0.433 168 E N -0.191 119.953 120.200 -0.094 0.000 2.058 168 E HA -0.250 4.100 4.350 0.000 0.000 0.194 168 E C 2.208 178.749 176.600 -0.099 0.000 0.997 168 E CA 1.511 57.844 56.400 -0.111 0.000 0.801 168 E CB -0.648 29.006 29.700 -0.077 0.000 0.746 168 E HN 0.658 nan 8.360 nan 0.000 0.450 169 A N 1.454 124.239 122.820 -0.059 0.000 1.908 169 A HA -0.122 4.198 4.320 0.000 0.000 0.218 169 A C 2.435 179.992 177.584 -0.045 0.000 1.181 169 A CA 2.282 54.293 52.037 -0.044 0.000 0.627 169 A CB -0.612 18.377 19.000 -0.018 0.000 0.818 169 A HN 0.281 nan 8.150 nan 0.000 0.445 170 A N -0.379 122.434 122.820 -0.011 0.000 1.933 170 A HA -0.014 4.306 4.320 0.000 0.000 0.218 170 A C 2.144 179.731 177.584 0.006 0.000 1.175 170 A CA 1.433 53.517 52.037 0.078 0.000 0.628 170 A CB -0.563 18.605 19.000 0.280 0.000 0.814 170 A HN 0.477 nan 8.150 nan 0.000 0.444 171 L N -0.510 120.575 121.223 -0.230 0.000 2.141 171 L HA -0.176 4.165 4.340 0.000 0.000 0.209 171 L C 2.446 179.199 176.870 -0.196 0.000 1.094 171 L CA 1.503 56.119 54.840 -0.373 0.000 0.763 171 L CB -0.514 41.282 42.059 -0.437 0.000 0.908 171 L HN 0.483 nan 8.230 nan 0.000 0.437 172 D N 0.633 120.940 120.400 -0.154 0.000 2.084 172 D HA -0.198 4.442 4.640 0.000 0.000 0.194 172 D C 2.241 178.434 176.300 -0.179 0.000 0.990 172 D CA 1.408 55.330 54.000 -0.130 0.000 0.826 172 D CB 0.134 40.877 40.800 -0.095 0.000 0.971 172 D HN 0.234 nan 8.370 nan 0.000 0.453 173 R N 0.506 120.851 120.500 -0.258 0.000 2.083 173 R HA -0.113 4.227 4.340 0.000 0.000 0.237 173 R C 2.577 178.400 176.300 -0.795 0.000 1.137 173 R CA 1.361 57.112 56.100 -0.582 0.000 0.951 173 R CB -0.475 29.410 30.300 -0.693 0.000 0.851 173 R HN 0.152 nan 8.270 nan 0.000 0.434 174 A N 1.069 123.634 122.820 -0.424 0.000 1.940 174 A HA -0.337 3.984 4.320 0.000 0.000 0.221 174 A C 2.150 179.695 177.584 -0.065 0.000 1.190 174 A CA 2.022 53.974 52.037 -0.141 0.000 0.647 174 A CB -0.562 18.527 19.000 0.147 0.000 0.821 174 A HN 0.298 nan 8.150 nan 0.000 0.457 175 Q N -0.526 119.224 119.800 -0.083 0.000 2.079 175 Q HA 0.056 4.396 4.340 0.000 0.000 0.200 175 Q C 2.087 178.094 176.000 0.012 0.000 0.974 175 Q CA 2.134 57.925 55.803 -0.020 0.000 0.840 175 Q CB -0.640 28.077 28.738 -0.034 0.000 0.898 175 Q HN 0.562 nan 8.270 nan 0.000 0.430 176 A N -0.569 122.236 122.820 -0.025 0.000 1.933 176 A HA -0.160 4.160 4.320 0.000 0.000 0.218 176 A C 1.769 179.500 177.584 0.245 0.000 1.175 176 A CA 1.417 53.500 52.037 0.076 0.000 0.628 176 A CB -0.885 18.154 19.000 0.064 0.000 0.814 176 A HN 0.501 nan 8.150 nan 0.000 0.444 177 Y N -0.180 120.151 120.300 0.051 0.000 2.163 177 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 177 Y C 2.714 178.647 175.900 0.057 0.000 1.136 177 Y CA 0.610 58.743 58.100 0.054 0.000 1.147 177 Y CB -1.303 37.196 38.460 0.065 0.000 0.987 177 Y HN 0.102 nan 8.280 nan 0.000 0.509 178 V N 0.464 120.514 119.914 0.226 0.000 2.343 178 V HA -0.266 3.854 4.120 0.000 0.000 0.247 178 V C 1.962 178.124 176.094 0.113 0.000 1.051 178 V CA 2.108 64.496 62.300 0.147 0.000 1.036 178 V CB -0.635 31.256 31.823 0.113 0.000 0.654 178 V HN 0.253 nan 8.190 nan 0.000 0.451 179 D N 0.603 121.065 120.400 0.104 0.000 2.149 179 D HA -0.152 4.489 4.640 0.000 0.000 0.198 179 D C 2.190 178.537 176.300 0.078 0.000 0.990 179 D CA 1.662 55.709 54.000 0.079 0.000 0.839 179 D CB -0.389 40.451 40.800 0.068 0.000 0.948 179 D HN 0.458 nan 8.370 nan 0.000 0.460 180 A N -0.552 122.327 122.820 0.097 0.000 2.019 180 A HA 0.206 4.526 4.320 0.000 0.000 0.219 180 A C 1.944 179.567 177.584 0.065 0.000 1.164 180 A CA 2.127 54.209 52.037 0.076 0.000 0.644 180 A CB -0.132 18.914 19.000 0.077 0.000 0.805 180 A HN 0.365 nan 8.150 nan 0.000 0.449 181 G N -3.196 105.650 108.800 0.076 0.000 2.613 181 G HA2 0.291 4.251 3.960 0.000 0.000 0.199 181 G HA3 0.291 4.251 3.960 0.000 0.000 0.199 181 G C 0.347 175.295 174.900 0.080 0.000 0.991 181 G CA 0.001 45.143 45.100 0.070 0.000 0.756 181 G HN 1.386 nan 8.290 nan 0.000 0.515 182 A N 1.066 123.942 122.820 0.092 0.000 2.553 182 A HA 0.402 4.722 4.320 0.000 0.000 0.258 182 A C 1.282 178.927 177.584 0.101 0.000 1.069 182 A CA 1.136 53.233 52.037 0.101 0.000 0.767 182 A CB 0.106 19.186 19.000 0.134 0.000 0.997 182 A HN 0.280 nan 8.150 nan 0.000 0.512 183 D N 1.981 122.436 120.400 0.092 0.000 2.149 183 D HA -0.005 4.635 4.640 0.000 0.000 0.201 183 D C 0.574 176.932 176.300 0.096 0.000 0.972 183 D CA 1.433 55.485 54.000 0.088 0.000 0.835 183 D CB 0.097 40.945 40.800 0.081 0.000 0.966 183 D HN 0.693 nan 8.370 nan 0.000 0.476 184 M N -0.026 119.641 119.600 0.110 0.000 2.618 184 M HA 0.316 4.796 4.480 0.000 0.000 0.281 184 M C -1.332 175.050 176.300 0.136 0.000 1.267 184 M CA -0.778 54.591 55.300 0.115 0.000 0.845 184 M CB 3.195 35.869 32.600 0.124 0.000 1.732 184 M HN -0.273 nan 8.290 nan 0.000 0.461 185 L N 1.661 122.962 121.223 0.129 0.000 2.346 185 L HA 0.566 4.906 4.340 0.000 0.000 0.276 185 L C -1.672 175.286 176.870 0.146 0.000 1.006 185 L CA -0.107 54.824 54.840 0.152 0.000 0.817 185 L CB 1.683 43.834 42.059 0.154 0.000 1.272 185 L HN 0.753 nan 8.230 nan 0.000 0.421 186 F N 6.204 126.123 119.950 -0.051 0.000 2.451 186 F HA 0.429 4.956 4.527 0.000 0.000 0.367 186 F C -2.209 173.489 175.800 -0.170 0.000 1.100 186 F CA -2.038 55.888 58.000 -0.125 0.000 1.171 186 F CB 1.805 40.696 39.000 -0.181 0.000 1.405 186 F HN 0.325 nan 8.300 nan 0.000 0.482 187 P HA 0.099 nan 4.420 nan 0.000 0.284 187 P C -0.686 176.622 177.300 0.013 0.000 1.343 187 P CA 0.066 63.024 63.100 -0.237 0.000 0.826 187 P CB 0.757 31.921 31.700 -0.893 0.000 0.956 188 E N 2.812 122.985 120.200 -0.046 0.000 2.343 188 E HA 0.350 4.700 4.350 0.000 0.000 0.269 188 E C 0.842 177.442 176.600 0.000 0.000 1.047 188 E CA -0.027 56.371 56.400 -0.004 0.000 0.874 188 E CB 0.715 30.312 29.700 -0.173 0.000 1.033 188 E HN 0.483 nan 8.360 nan 0.000 0.409 189 A N 3.312 126.155 122.820 0.039 0.000 2.925 189 A HA -0.224 4.096 4.320 0.000 0.000 0.265 189 A C 0.387 177.974 177.584 0.006 0.000 1.419 189 A CA 0.524 52.575 52.037 0.023 0.000 0.807 189 A CB -2.289 16.717 19.000 0.010 0.000 1.043 189 A HN 0.513 nan 8.150 nan 0.000 0.600 190 I N 0.438 120.997 120.570 -0.018 0.000 2.529 190 I HA 0.200 4.370 4.170 0.000 0.000 0.284 190 I C 1.705 177.805 176.117 -0.030 0.000 1.082 190 I CA 0.895 62.122 61.300 -0.120 0.000 1.406 190 I CB 1.286 38.995 38.000 -0.486 0.000 1.405 190 I HN 0.569 nan 8.210 nan 0.000 0.548 191 T N 0.629 115.182 114.554 -0.001 0.000 2.975 191 T HA 0.286 4.636 4.350 0.000 0.000 0.257 191 T C 0.379 175.207 174.700 0.214 0.000 1.003 191 T CA -0.279 61.875 62.100 0.090 0.000 0.932 191 T CB 0.168 69.060 68.868 0.041 0.000 1.087 191 T HN 0.514 nan 8.240 nan 0.000 0.512 192 E N 0.709 120.964 120.200 0.091 0.000 2.210 192 E HA 0.448 4.798 4.350 0.000 0.000 0.266 192 E C -0.103 176.439 176.600 -0.097 0.000 0.883 192 E CA -0.754 55.686 56.400 0.067 0.000 0.761 192 E CB 2.208 31.916 29.700 0.012 0.000 1.156 192 E HN -0.128 nan 8.360 nan 0.000 0.412 193 L N 2.190 123.308 121.223 -0.176 0.000 2.051 193 L HA -0.267 4.073 4.340 0.000 0.000 0.214 193 L C 2.362 179.188 176.870 -0.074 0.000 1.076 193 L CA 2.289 56.988 54.840 -0.234 0.000 0.758 193 L CB -0.886 40.998 42.059 -0.292 0.000 0.890 193 L HN 0.646 nan 8.230 nan 0.000 0.433 194 S N -2.035 113.622 115.700 -0.071 0.000 2.419 194 S HA -0.247 4.223 4.470 0.000 0.000 0.235 194 S C 1.977 176.560 174.600 -0.029 0.000 1.019 194 S CA 1.360 59.530 58.200 -0.049 0.000 0.982 194 S CB -0.565 62.606 63.200 -0.048 0.000 0.789 194 S HN 0.427 nan 8.310 nan 0.000 0.490 195 M N -0.069 119.497 119.600 -0.057 0.000 2.117 195 M HA -0.071 4.409 4.480 0.000 0.000 0.262 195 M C 2.025 178.418 176.300 0.156 0.000 1.065 195 M CA 1.681 56.977 55.300 -0.005 0.000 1.114 195 M CB -0.598 31.958 32.600 -0.073 0.000 1.361 195 M HN 0.294 nan 8.290 nan 0.000 0.408 196 Y N -0.056 120.331 120.300 0.145 0.000 2.145 196 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 196 Y C 2.618 178.592 175.900 0.124 0.000 1.145 196 Y CA 1.556 59.737 58.100 0.135 0.000 1.148 196 Y CB -0.879 37.582 38.460 0.002 0.000 0.981 196 Y HN 0.157 nan 8.280 nan 0.000 0.507 197 R N 1.129 121.737 120.500 0.180 0.000 2.103 197 R HA -0.140 4.200 4.340 0.000 0.000 0.242 197 R C 2.111 178.441 176.300 0.049 0.000 1.142 197 R CA 1.603 57.729 56.100 0.044 0.000 0.960 197 R CB -0.418 29.830 30.300 -0.086 0.000 0.858 197 R HN 0.281 nan 8.270 nan 0.000 0.439 198 R N -1.269 119.249 120.500 0.029 0.000 2.092 198 R HA -0.083 4.257 4.340 0.000 0.000 0.231 198 R C 2.330 178.592 176.300 -0.064 0.000 1.119 198 R CA 1.624 57.689 56.100 -0.060 0.000 0.970 198 R CB -0.425 29.781 30.300 -0.156 0.000 0.864 198 R HN 0.239 nan 8.270 nan 0.000 0.440 199 F N 0.870 120.836 119.950 0.027 0.000 2.146 199 F HA -0.143 4.384 4.527 0.000 0.000 0.298 199 F C 2.677 178.510 175.800 0.055 0.000 1.096 199 F CA 1.277 59.302 58.000 0.042 0.000 1.275 199 F CB -0.460 38.587 39.000 0.078 0.000 1.008 199 F HN 0.056 nan 8.300 nan 0.000 0.480 200 A N -0.057 122.923 122.820 0.265 0.000 1.908 200 A HA -0.216 4.104 4.320 0.000 0.000 0.218 200 A C 1.876 179.538 177.584 0.129 0.000 1.181 200 A CA 2.197 54.345 52.037 0.185 0.000 0.627 200 A CB -0.794 18.323 19.000 0.195 0.000 0.818 200 A HN 0.313 nan 8.150 nan 0.000 0.445 201 D N -0.767 119.689 120.400 0.093 0.000 2.277 201 D HA -0.009 4.631 4.640 0.000 0.000 0.208 201 D C 1.877 178.193 176.300 0.027 0.000 0.962 201 D CA 1.126 55.159 54.000 0.054 0.000 0.865 201 D CB 0.033 40.845 40.800 0.021 0.000 0.939 201 D HN 0.303 nan 8.370 nan 0.000 0.510 202 V N 0.794 120.717 119.914 0.014 0.000 2.795 202 V HA 0.061 4.181 4.120 0.000 0.000 0.243 202 V C 2.381 178.492 176.094 0.029 0.000 1.069 202 V CA 1.168 63.462 62.300 -0.011 0.000 1.089 202 V CB -0.150 31.622 31.823 -0.085 0.000 0.756 202 V HN 0.112 nan 8.190 nan 0.000 0.471 203 A N -1.373 121.495 122.820 0.081 0.000 1.929 203 A HA -0.122 4.198 4.320 0.000 0.000 0.216 203 A C 1.524 179.159 177.584 0.084 0.000 1.176 203 A CA 1.190 53.290 52.037 0.105 0.000 0.628 203 A CB -0.163 18.940 19.000 0.171 0.000 0.816 203 A HN 0.498 nan 8.150 nan 0.000 0.444 204 Q N -2.351 117.497 119.800 0.079 0.000 2.424 204 Q HA -0.156 4.184 4.340 0.000 0.000 0.234 204 Q C 0.023 176.059 176.000 0.060 0.000 0.748 204 Q CA 1.175 57.015 55.803 0.061 0.000 1.286 204 Q CB -2.893 25.873 28.738 0.047 0.000 1.494 204 Q HN 1.291 nan 8.270 nan 0.000 0.683 205 V N -4.630 115.329 119.914 0.074 0.000 3.074 205 V HA 0.831 4.951 4.120 0.000 0.000 0.314 205 V C -2.491 173.640 176.094 0.062 0.000 1.117 205 V CA -2.631 59.708 62.300 0.066 0.000 1.014 205 V CB 1.882 33.754 31.823 0.080 0.000 1.057 205 V HN -0.203 nan 8.190 nan 0.000 0.438 206 P HA 0.227 nan 4.420 nan 0.000 0.264 206 P C -0.846 176.471 177.300 0.028 0.000 1.183 206 P CA 0.353 63.463 63.100 0.016 0.000 0.763 206 P CB 0.101 31.797 31.700 -0.007 0.000 0.807 207 I N 3.799 124.371 120.570 0.004 0.000 2.404 207 I HA 0.353 4.524 4.170 0.000 0.000 0.293 207 I C 0.152 176.202 176.117 -0.112 0.000 0.992 207 I CA -0.695 60.601 61.300 -0.007 0.000 1.149 207 I CB 1.179 39.209 38.000 0.050 0.000 1.315 207 I HN 0.300 nan 8.210 nan 0.000 0.446 208 L N 5.809 126.936 121.223 -0.159 0.000 2.309 208 L HA 0.796 5.136 4.340 0.000 0.000 0.282 208 L C -0.174 176.453 176.870 -0.404 0.000 1.036 208 L CA -0.411 54.232 54.840 -0.328 0.000 0.806 208 L CB 1.544 43.335 42.059 -0.445 0.000 1.220 208 L HN 0.736 nan 8.230 nan 0.000 0.429 209 A N 3.582 126.123 122.820 -0.465 0.000 2.267 209 A HA 0.338 4.658 4.320 0.000 0.000 0.315 209 A C -0.601 176.754 177.584 -0.381 0.000 1.297 209 A CA -0.632 51.169 52.037 -0.393 0.000 0.865 209 A CB 0.397 18.991 19.000 -0.677 0.000 1.165 209 A HN 0.730 nan 8.150 nan 0.000 0.513 210 N N 3.276 121.819 118.700 -0.262 0.000 2.421 210 N HA 0.091 4.831 4.740 0.000 0.000 0.260 210 N C -0.182 175.243 175.510 -0.142 0.000 1.173 210 N CA -0.424 52.480 53.050 -0.243 0.000 0.960 210 N CB 0.058 38.578 38.487 0.055 0.000 1.273 210 N HN 0.448 nan 8.380 nan 0.000 0.497 211 I N 2.387 122.780 120.570 -0.296 0.000 2.664 211 I HA 0.054 4.224 4.170 0.000 0.000 0.291 211 I C 1.123 177.143 176.117 -0.162 0.000 1.120 211 I CA -0.081 61.085 61.300 -0.223 0.000 1.503 211 I CB -1.581 36.233 38.000 -0.309 0.000 1.506 211 I HN 0.337 nan 8.210 nan 0.000 0.621 212 T N 2.705 117.200 114.554 -0.099 0.000 2.904 212 T HA 0.235 4.585 4.350 0.000 0.000 0.290 212 T C 0.550 175.176 174.700 -0.123 0.000 1.018 212 T CA -0.488 61.574 62.100 -0.063 0.000 1.075 212 T CB 1.089 69.957 68.868 0.000 0.000 0.986 212 T HN 0.497 nan 8.240 nan 0.000 0.523 213 E N 2.680 122.729 120.200 -0.252 0.000 2.345 213 E HA 0.168 4.518 4.350 0.000 0.000 0.259 213 E C -0.100 176.206 176.600 -0.490 0.000 1.117 213 E CA -0.628 55.451 56.400 -0.535 0.000 0.913 213 E CB 0.086 29.184 29.700 -1.004 0.000 1.057 213 E HN 0.696 nan 8.360 nan 0.000 0.432 214 F N -1.709 118.255 119.950 0.023 0.000 3.034 214 F HA -0.143 4.384 4.527 0.000 0.000 0.286 214 F C 0.648 176.457 175.800 0.016 0.000 0.804 214 F CA 1.077 59.089 58.000 0.019 0.000 1.161 214 F CB -2.004 37.013 39.000 0.029 0.000 1.317 214 F HN 0.666 nan 8.300 nan 0.000 0.453 215 G N -1.065 107.794 108.800 0.098 0.000 2.644 215 G HA2 0.714 4.675 3.960 0.000 0.000 0.307 215 G HA3 0.714 4.675 3.960 0.000 0.000 0.307 215 G C 0.662 175.579 174.900 0.028 0.000 1.250 215 G CA -0.264 44.875 45.100 0.064 0.000 0.996 215 G HN 0.455 nan 8.290 nan 0.000 0.489 216 A N -0.682 122.151 122.820 0.021 0.000 2.015 216 A HA 0.166 4.486 4.320 0.000 0.000 0.219 216 A C 1.497 179.063 177.584 -0.031 0.000 1.163 216 A CA 1.249 53.288 52.037 0.003 0.000 0.646 216 A CB -0.588 18.419 19.000 0.011 0.000 0.806 216 A HN 0.532 nan 8.150 nan 0.000 0.448 217 T N 2.577 117.109 114.554 -0.037 0.000 2.814 217 T HA 0.399 4.749 4.350 0.000 0.000 0.297 217 T C -2.368 172.188 174.700 -0.239 0.000 0.956 217 T CA -0.674 61.373 62.100 -0.089 0.000 1.123 217 T CB 0.961 69.829 68.868 0.001 0.000 0.902 217 T HN 0.137 nan 8.240 nan 0.000 0.528 218 P HA 0.157 nan 4.420 nan 0.000 0.272 218 P C -0.154 176.757 177.300 -0.647 0.000 1.240 218 P CA -0.455 62.260 63.100 -0.642 0.000 0.791 218 P CB 0.437 31.568 31.700 -0.949 0.000 0.978 219 L N 1.964 122.976 121.223 -0.351 0.000 2.437 219 L HA 0.193 4.533 4.340 0.000 0.000 0.243 219 L C 0.233 177.069 176.870 -0.058 0.000 1.346 219 L CA -0.184 54.561 54.840 -0.158 0.000 1.233 219 L CB -1.372 40.650 42.059 -0.062 0.000 1.436 219 L HN 0.313 nan 8.230 nan 0.000 0.416 220 F N 0.534 120.516 119.950 0.053 0.000 2.553 220 F HA 0.038 4.565 4.527 0.000 0.000 0.356 220 F C 1.605 177.438 175.800 0.054 0.000 1.142 220 F CA -0.446 57.587 58.000 0.055 0.000 1.322 220 F CB 0.758 39.798 39.000 0.067 0.000 1.126 220 F HN 0.322 nan 8.300 nan 0.000 0.599 221 T N -2.236 112.478 114.554 0.267 0.000 2.874 221 T HA 0.155 4.506 4.350 0.000 0.000 0.281 221 T C 1.219 175.993 174.700 0.124 0.000 0.994 221 T CA -0.198 62.001 62.100 0.164 0.000 1.015 221 T CB 1.423 70.360 68.868 0.115 0.000 1.028 221 T HN 0.727 nan 8.240 nan 0.000 0.523 222 T N -1.208 113.409 114.554 0.104 0.000 2.833 222 T HA -0.129 4.221 4.350 0.000 0.000 0.269 222 T C 1.286 176.002 174.700 0.027 0.000 1.054 222 T CA 1.239 63.378 62.100 0.065 0.000 1.135 222 T CB -0.553 68.355 68.868 0.067 0.000 0.869 222 T HN 0.627 nan 8.240 nan 0.000 0.466 223 D N 1.491 121.910 120.400 0.032 0.000 2.144 223 D HA -0.042 4.598 4.640 0.000 0.000 0.200 223 D C 2.260 178.562 176.300 0.004 0.000 0.978 223 D CA 1.049 55.059 54.000 0.016 0.000 0.833 223 D CB -0.136 40.677 40.800 0.021 0.000 0.961 223 D HN 0.628 nan 8.370 nan 0.000 0.470 224 E N 0.429 120.636 120.200 0.011 0.000 2.047 224 E HA -0.085 4.265 4.350 0.000 0.000 0.191 224 E C 2.429 178.969 176.600 -0.100 0.000 0.987 224 E CA 0.434 56.813 56.400 -0.035 0.000 0.799 224 E CB -0.067 29.629 29.700 -0.007 0.000 0.752 224 E HN 0.241 nan 8.360 nan 0.000 0.449 225 L N 0.666 121.831 121.223 -0.097 0.000 2.083 225 L HA -0.176 4.164 4.340 0.000 0.000 0.209 225 L C 2.752 179.560 176.870 -0.103 0.000 1.083 225 L CA 1.035 55.774 54.840 -0.167 0.000 0.752 225 L CB -0.415 41.534 42.059 -0.184 0.000 0.899 225 L HN 0.081 nan 8.230 nan 0.000 0.433 226 R N 0.390 120.860 120.500 -0.050 0.000 2.081 226 R HA -0.177 4.163 4.340 0.000 0.000 0.235 226 R C 2.603 178.928 176.300 0.042 0.000 1.131 226 R CA 1.736 57.830 56.100 -0.012 0.000 0.960 226 R CB -0.167 30.128 30.300 -0.009 0.000 0.856 226 R HN 0.459 nan 8.270 nan 0.000 0.436 227 S N -0.342 115.366 115.700 0.014 0.000 2.419 227 S HA -0.052 4.418 4.470 0.000 0.000 0.233 227 S C 1.722 176.324 174.600 0.003 0.000 1.016 227 S CA 0.935 59.150 58.200 0.024 0.000 0.974 227 S CB 0.048 63.238 63.200 -0.016 0.000 0.786 227 S HN 0.406 nan 8.310 nan 0.000 0.492 228 A N 0.173 122.979 122.820 -0.023 0.000 2.337 228 A HA 0.317 4.638 4.320 0.000 0.000 0.227 228 A C 0.480 178.094 177.584 0.050 0.000 1.259 228 A CA -0.011 51.998 52.037 -0.047 0.000 0.870 228 A CB -1.046 17.946 19.000 -0.014 0.000 0.927 228 A HN 0.772 nan 8.150 nan 0.000 0.497 229 H N -2.012 117.035 119.070 -0.038 0.000 2.862 229 H HA -0.133 4.423 4.556 0.000 0.000 0.290 229 H C -0.484 174.808 175.328 -0.059 0.000 1.211 229 H CA -0.004 56.024 56.048 -0.034 0.000 1.140 229 H CB -1.872 27.887 29.762 -0.004 0.000 1.341 229 H HN 0.264 nan 8.280 nan 0.000 0.392 230 V N 0.638 120.543 119.914 -0.016 0.000 2.508 230 V HA 0.196 4.316 4.120 0.000 0.000 0.281 230 V C 1.374 177.395 176.094 -0.121 0.000 1.041 230 V CA 0.974 63.187 62.300 -0.145 0.000 1.016 230 V CB 1.426 33.041 31.823 -0.347 0.000 0.984 230 V HN 0.555 nan 8.190 nan 0.000 0.478 231 A N 5.741 128.492 122.820 -0.116 0.000 1.975 231 A HA 0.293 4.613 4.320 0.000 0.000 0.215 231 A C 0.825 178.326 177.584 -0.138 0.000 1.170 231 A CA 0.830 52.800 52.037 -0.112 0.000 0.656 231 A CB 0.025 18.970 19.000 -0.091 0.000 0.821 231 A HN 0.713 nan 8.150 nan 0.000 0.449 232 M N -1.164 118.333 119.600 -0.172 0.000 2.446 232 M HA 0.587 5.067 4.480 0.000 0.000 0.294 232 M C -0.985 175.171 176.300 -0.240 0.000 1.158 232 M CA -0.346 54.848 55.300 -0.177 0.000 0.899 232 M CB 2.532 35.034 32.600 -0.165 0.000 1.687 232 M HN 0.059 nan 8.290 nan 0.000 0.455 233 A N 2.879 125.584 122.820 -0.191 0.000 2.267 233 A HA 0.767 5.087 4.320 0.000 0.000 0.315 233 A C -1.377 175.933 177.584 -0.456 0.000 1.297 233 A CA -0.562 51.288 52.037 -0.311 0.000 0.865 233 A CB 0.574 19.509 19.000 -0.107 0.000 1.165 233 A HN 0.778 nan 8.150 nan 0.000 0.513 234 L N 2.961 123.788 121.223 -0.660 0.000 2.295 234 L HA 0.661 5.001 4.340 0.000 0.000 0.285 234 L C -1.454 174.946 176.870 -0.783 0.000 1.035 234 L CA -0.174 54.296 54.840 -0.617 0.000 0.806 234 L CB 0.647 42.316 42.059 -0.650 0.000 1.214 234 L HN 0.577 nan 8.230 nan 0.000 0.426 235 Y N 6.449 126.661 120.300 -0.147 0.000 2.787 235 Y HA 0.371 4.921 4.550 0.000 0.000 0.352 235 Y C -1.769 174.125 175.900 -0.011 0.000 1.027 235 Y CA -1.867 56.188 58.100 -0.075 0.000 1.219 235 Y CB 0.285 38.704 38.460 -0.069 0.000 1.110 235 Y HN 0.553 nan 8.280 nan 0.000 0.614 236 P HA -0.176 nan 4.420 nan 0.000 0.215 236 P C 0.653 178.120 177.300 0.279 0.000 1.157 236 P CA 1.716 64.994 63.100 0.296 0.000 0.874 236 P CB 0.755 32.639 31.700 0.306 0.000 0.790 237 L N -1.874 119.484 121.223 0.224 0.000 3.135 237 L HA 0.232 4.572 4.340 0.000 0.000 0.279 237 L C 2.177 179.203 176.870 0.260 0.000 1.200 237 L CA -0.052 54.948 54.840 0.267 0.000 1.016 237 L CB -0.115 42.138 42.059 0.324 0.000 1.391 237 L HN -0.180 nan 8.230 nan 0.000 0.588 238 S N 1.609 117.413 115.700 0.174 0.000 2.380 238 S HA -0.327 4.143 4.470 0.000 0.000 0.229 238 S C 2.272 176.942 174.600 0.116 0.000 1.050 238 S CA 2.129 60.396 58.200 0.111 0.000 1.100 238 S CB -0.250 62.998 63.200 0.079 0.000 0.984 238 S HN 0.562 nan 8.310 nan 0.000 0.434 239 A N 0.866 123.763 122.820 0.129 0.000 1.902 239 A HA -0.074 4.246 4.320 0.000 0.000 0.217 239 A C 1.918 179.640 177.584 0.230 0.000 1.181 239 A CA 1.591 53.704 52.037 0.127 0.000 0.623 239 A CB -0.893 18.169 19.000 0.104 0.000 0.818 239 A HN 0.463 nan 8.150 nan 0.000 0.443 240 F N 1.071 121.099 119.950 0.130 0.000 2.126 240 F HA -0.205 4.322 4.527 0.000 0.000 0.299 240 F C 2.356 178.222 175.800 0.110 0.000 1.096 240 F CA 1.913 59.990 58.000 0.128 0.000 1.255 240 F CB -0.365 38.699 39.000 0.107 0.000 0.997 240 F HN 0.162 nan 8.300 nan 0.000 0.479 241 R N 0.016 120.527 120.500 0.019 0.000 2.081 241 R HA -0.108 4.232 4.340 0.000 0.000 0.235 241 R C 2.397 178.659 176.300 -0.064 0.000 1.131 241 R CA 1.366 57.420 56.100 -0.076 0.000 0.960 241 R CB -0.936 29.418 30.300 0.091 0.000 0.856 241 R HN 0.379 nan 8.270 nan 0.000 0.436 242 A N 1.302 124.121 122.820 -0.002 0.000 2.014 242 A HA -0.089 4.232 4.320 0.000 0.000 0.218 242 A C 2.107 179.682 177.584 -0.016 0.000 1.163 242 A CA 0.900 52.937 52.037 -0.001 0.000 0.652 242 A CB -0.403 18.605 19.000 0.014 0.000 0.808 242 A HN 0.338 nan 8.150 nan 0.000 0.449 243 M N -0.003 119.595 119.600 -0.002 0.000 2.132 243 M HA -0.161 4.319 4.480 0.000 0.000 0.263 243 M C 1.510 177.772 176.300 -0.062 0.000 1.065 243 M CA 2.192 57.510 55.300 0.030 0.000 1.122 243 M CB -0.586 32.124 32.600 0.184 0.000 1.365 243 M HN 0.535 nan 8.290 nan 0.000 0.411 244 N N -0.054 118.535 118.700 -0.184 0.000 2.142 244 N HA -0.182 4.558 4.740 0.000 0.000 0.186 244 N C 1.893 177.344 175.510 -0.098 0.000 1.023 244 N CA 1.220 54.153 53.050 -0.194 0.000 0.852 244 N CB -0.130 38.139 38.487 -0.362 0.000 0.998 244 N HN 0.298 nan 8.380 nan 0.000 0.424 245 R N 1.429 121.881 120.500 -0.079 0.000 2.080 245 R HA -0.055 4.285 4.340 0.000 0.000 0.236 245 R C 2.090 178.365 176.300 -0.041 0.000 1.137 245 R CA 1.640 57.715 56.100 -0.042 0.000 0.943 245 R CB -0.494 29.793 30.300 -0.021 0.000 0.846 245 R HN 0.168 nan 8.270 nan 0.000 0.431 246 A N 0.223 123.015 122.820 -0.047 0.000 1.933 246 A HA -0.072 4.248 4.320 0.000 0.000 0.218 246 A C 2.355 179.878 177.584 -0.102 0.000 1.175 246 A CA 1.752 53.755 52.037 -0.056 0.000 0.628 246 A CB -0.985 17.989 19.000 -0.044 0.000 0.814 246 A HN 0.553 nan 8.150 nan 0.000 0.444 247 A N -0.185 122.560 122.820 -0.124 0.000 1.858 247 A HA -0.194 4.126 4.320 0.000 0.000 0.216 247 A C 2.047 179.459 177.584 -0.286 0.000 1.190 247 A CA 1.829 53.715 52.037 -0.252 0.000 0.617 247 A CB -0.640 18.255 19.000 -0.175 0.000 0.827 247 A HN 0.671 nan 8.150 nan 0.000 0.443 248 E N -0.299 119.863 120.200 -0.062 0.000 2.085 248 E HA -0.298 4.052 4.350 0.000 0.000 0.194 248 E C 2.005 178.628 176.600 0.037 0.000 0.994 248 E CA 1.738 58.183 56.400 0.076 0.000 0.801 248 E CB -0.098 29.641 29.700 0.064 0.000 0.743 248 E HN 0.420 nan 8.360 nan 0.000 0.453 249 K N 0.362 120.750 120.400 -0.019 0.000 2.009 249 K HA -0.146 4.175 4.320 0.000 0.000 0.210 249 K C 1.966 178.554 176.600 -0.020 0.000 1.049 249 K CA 1.749 58.027 56.287 -0.014 0.000 0.929 249 K CB -0.657 31.827 32.500 -0.027 0.000 0.714 249 K HN 0.092 nan 8.250 nan 0.000 0.440 250 V N 0.422 120.285 119.914 -0.086 0.000 2.332 250 V HA -0.268 3.852 4.120 0.000 0.000 0.248 250 V C 2.091 178.175 176.094 -0.017 0.000 1.055 250 V CA 1.917 64.157 62.300 -0.099 0.000 1.038 250 V CB -0.707 30.990 31.823 -0.209 0.000 0.651 250 V HN 0.253 nan 8.190 nan 0.000 0.450 251 Y N 1.059 121.356 120.300 -0.003 0.000 2.114 251 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 251 Y C 2.860 178.757 175.900 -0.004 0.000 1.143 251 Y CA 1.665 59.763 58.100 -0.003 0.000 1.135 251 Y CB -1.552 36.906 38.460 -0.003 0.000 0.980 251 Y HN 0.205 nan 8.280 nan 0.000 0.499 252 T N -0.106 114.550 114.554 0.169 0.000 2.607 252 T HA -0.189 4.161 4.350 0.000 0.000 0.267 252 T C 2.224 176.959 174.700 0.059 0.000 1.049 252 T CA 1.981 64.133 62.100 0.087 0.000 1.162 252 T CB -0.856 68.047 68.868 0.059 0.000 0.863 252 T HN 0.103 nan 8.240 nan 0.000 0.424 253 V N 1.510 121.452 119.914 0.045 0.000 2.255 253 V HA -0.138 3.982 4.120 0.000 0.000 0.247 253 V C 2.446 178.560 176.094 0.033 0.000 1.051 253 V CA 1.531 63.848 62.300 0.028 0.000 1.018 253 V CB -0.777 31.055 31.823 0.014 0.000 0.641 253 V HN 0.319 nan 8.190 nan 0.000 0.445 254 L N 0.237 121.487 121.223 0.046 0.000 2.127 254 L HA -0.154 4.186 4.340 0.000 0.000 0.211 254 L C 2.424 179.322 176.870 0.046 0.000 1.089 254 L CA 2.000 56.868 54.840 0.048 0.000 0.757 254 L CB -0.675 41.427 42.059 0.071 0.000 0.899 254 L HN 0.218 nan 8.230 nan 0.000 0.434 255 R N -0.978 119.554 120.500 0.053 0.000 2.153 255 R HA -0.007 4.333 4.340 0.000 0.000 0.218 255 R C 2.117 178.430 176.300 0.022 0.000 1.072 255 R CA 1.303 57.424 56.100 0.034 0.000 0.990 255 R CB -0.131 30.189 30.300 0.032 0.000 0.889 255 R HN 0.560 nan 8.270 nan 0.000 0.452 256 Q N -0.534 119.279 119.800 0.023 0.000 2.259 256 Q HA 0.022 4.362 4.340 0.000 0.000 0.201 256 Q C 0.653 176.660 176.000 0.012 0.000 0.938 256 Q CA 1.100 56.912 55.803 0.015 0.000 0.872 256 Q CB 0.468 29.215 28.738 0.015 0.000 0.971 256 Q HN 0.455 nan 8.270 nan 0.000 0.494 257 E N -0.308 119.900 120.200 0.014 0.000 2.501 257 E HA 0.160 4.510 4.350 0.000 0.000 0.201 257 E C 0.439 177.045 176.600 0.010 0.000 1.016 257 E CA 0.182 56.588 56.400 0.010 0.000 0.920 257 E CB 0.790 30.496 29.700 0.009 0.000 1.023 257 E HN 0.373 nan 8.360 nan 0.000 0.474 258 G N 2.260 111.067 108.800 0.013 0.000 2.361 258 G HA2 -0.316 3.644 3.960 0.000 0.000 0.294 258 G HA3 -0.316 3.644 3.960 0.000 0.000 0.294 258 G C 0.198 175.105 174.900 0.012 0.000 1.004 258 G CA 1.401 46.509 45.100 0.013 0.000 0.870 258 G HN 0.366 nan 8.290 nan 0.000 0.510 259 T N -1.838 112.724 114.554 0.013 0.000 2.907 259 T HA 0.463 4.813 4.350 0.000 0.000 0.344 259 T C 0.417 175.123 174.700 0.010 0.000 1.675 259 T CA 0.433 62.540 62.100 0.010 0.000 1.076 259 T CB 1.173 70.044 68.868 0.006 0.000 1.483 259 T HN 0.530 nan 8.240 nan 0.000 0.487 260 Q N 2.914 122.718 119.800 0.007 0.000 2.220 260 Q HA 0.239 4.579 4.340 0.000 0.000 0.205 260 Q C 1.412 177.410 176.000 -0.005 0.000 0.865 260 Q CA -0.126 55.678 55.803 0.001 0.000 0.960 260 Q CB 0.031 28.768 28.738 -0.002 0.000 1.097 260 Q HN 0.779 nan 8.270 nan 0.000 0.493 261 K N 1.795 122.193 120.400 -0.003 0.000 2.077 261 K HA -0.154 4.166 4.320 0.000 0.000 0.213 261 K C 0.936 177.532 176.600 -0.007 0.000 1.051 261 K CA 1.814 58.098 56.287 -0.005 0.000 0.929 261 K CB 0.044 32.543 32.500 -0.003 0.000 0.715 261 K HN 0.205 nan 8.250 nan 0.000 0.451 262 N N 0.271 118.968 118.700 -0.005 0.000 2.421 262 N HA -0.016 4.724 4.740 0.000 0.000 0.201 262 N C 0.238 175.742 175.510 -0.009 0.000 1.198 262 N CA 0.392 53.438 53.050 -0.006 0.000 0.838 262 N CB 0.925 39.410 38.487 -0.003 0.000 1.011 262 N HN 0.071 nan 8.380 nan 0.000 0.463 263 V N -0.358 119.548 119.914 -0.013 0.000 3.451 263 V HA 0.109 4.229 4.120 0.000 0.000 0.288 263 V C 1.934 178.014 176.094 -0.024 0.000 1.502 263 V CA -0.138 62.150 62.300 -0.020 0.000 1.026 263 V CB 0.512 32.320 31.823 -0.025 0.000 0.840 263 V HN 0.082 nan 8.190 nan 0.000 0.437 264 I N 2.372 122.929 120.570 -0.021 0.000 2.194 264 I HA -0.241 3.929 4.170 0.000 0.000 0.246 264 I C 2.538 178.640 176.117 -0.024 0.000 1.093 264 I CA 2.343 63.629 61.300 -0.023 0.000 1.355 264 I CB -0.995 36.993 38.000 -0.020 0.000 1.046 264 I HN 0.564 nan 8.210 nan 0.000 0.413 265 D N 1.378 121.767 120.400 -0.020 0.000 2.265 265 D HA -0.203 4.438 4.640 0.000 0.000 0.208 265 D C 1.612 177.900 176.300 -0.020 0.000 0.977 265 D CA 1.097 55.087 54.000 -0.018 0.000 0.871 265 D CB -0.487 40.305 40.800 -0.014 0.000 0.925 265 D HN 0.618 nan 8.370 nan 0.000 0.485 266 I N -3.690 116.866 120.570 -0.023 0.000 3.941 266 I HA 0.284 4.454 4.170 0.000 0.000 0.335 266 I C 0.435 176.535 176.117 -0.030 0.000 1.402 266 I CA -0.609 60.676 61.300 -0.025 0.000 1.112 266 I CB -0.047 37.937 38.000 -0.026 0.000 1.043 266 I HN -0.251 nan 8.210 nan 0.000 0.395 267 M N 1.811 121.392 119.600 -0.031 0.000 2.318 267 M HA 0.311 4.791 4.480 0.000 0.000 0.347 267 M C 0.040 176.320 176.300 -0.033 0.000 1.175 267 M CA -0.296 54.982 55.300 -0.035 0.000 1.075 267 M CB 1.680 34.256 32.600 -0.040 0.000 1.614 267 M HN 0.228 nan 8.290 nan 0.000 0.456 268 Q N 2.205 121.986 119.800 -0.031 0.000 2.330 268 Q HA 0.086 4.426 4.340 0.000 0.000 0.279 268 Q C -0.353 175.618 176.000 -0.048 0.000 1.024 268 Q CA -0.016 55.769 55.803 -0.029 0.000 0.900 268 Q CB 0.803 29.531 28.738 -0.016 0.000 1.221 268 Q HN 0.765 nan 8.270 nan 0.000 0.396 269 T N 0.867 115.390 114.554 -0.051 0.000 2.868 269 T HA 0.167 4.517 4.350 0.000 0.000 0.292 269 T C 0.957 175.574 174.700 -0.139 0.000 1.028 269 T CA -0.528 61.524 62.100 -0.080 0.000 1.059 269 T CB 1.241 70.072 68.868 -0.061 0.000 0.991 269 T HN 0.854 nan 8.240 nan 0.000 0.531 270 R N 0.973 121.341 120.500 -0.220 0.000 2.096 270 R HA -0.205 4.136 4.340 0.000 0.000 0.240 270 R C 2.326 178.296 176.300 -0.550 0.000 1.139 270 R CA 2.145 57.968 56.100 -0.461 0.000 0.952 270 R CB -0.625 29.366 30.300 -0.515 0.000 0.854 270 R HN 0.854 nan 8.270 nan 0.000 0.436 271 N N 0.350 118.896 118.700 -0.258 0.000 2.104 271 N HA -0.195 4.545 4.740 0.000 0.000 0.190 271 N C 1.272 176.828 175.510 0.078 0.000 1.024 271 N CA 1.999 55.041 53.050 -0.013 0.000 0.853 271 N CB 0.020 38.544 38.487 0.062 0.000 1.008 271 N HN 0.377 nan 8.380 nan 0.000 0.424 272 E N 0.010 120.218 120.200 0.013 0.000 2.110 272 E HA -0.159 4.191 4.350 0.000 0.000 0.193 272 E C 1.981 178.622 176.600 0.068 0.000 0.988 272 E CA 0.641 57.070 56.400 0.049 0.000 0.804 272 E CB -0.150 29.558 29.700 0.014 0.000 0.745 272 E HN 0.414 nan 8.360 nan 0.000 0.458 273 L N 0.213 121.443 121.223 0.011 0.000 2.027 273 L HA -0.194 4.146 4.340 0.000 0.000 0.206 273 L C 2.278 179.266 176.870 0.196 0.000 1.074 273 L CA 1.219 56.093 54.840 0.058 0.000 0.745 273 L CB -0.192 41.858 42.059 -0.013 0.000 0.898 273 L HN 0.179 nan 8.230 nan 0.000 0.433 274 Y N 0.611 120.900 120.300 -0.019 0.000 2.165 274 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 274 Y C 2.768 178.753 175.900 0.141 0.000 1.155 274 Y CA 0.913 58.987 58.100 -0.043 0.000 1.164 274 Y CB -0.750 37.576 38.460 -0.223 0.000 0.978 274 Y HN 0.307 nan 8.280 nan 0.000 0.513 275 E N -0.280 120.162 120.200 0.404 0.000 2.106 275 E HA -0.128 4.222 4.350 0.000 0.000 0.192 275 E C 2.308 179.048 176.600 0.233 0.000 0.984 275 E CA 1.346 57.956 56.400 0.351 0.000 0.806 275 E CB -0.368 29.497 29.700 0.275 0.000 0.750 275 E HN 0.524 nan 8.360 nan 0.000 0.458 276 S N 1.275 117.086 115.700 0.186 0.000 2.423 276 S HA -0.094 4.376 4.470 0.000 0.000 0.231 276 S C 2.005 176.697 174.600 0.154 0.000 1.014 276 S CA 0.927 59.215 58.200 0.146 0.000 0.965 276 S CB -0.591 62.679 63.200 0.116 0.000 0.785 276 S HN 0.410 nan 8.310 nan 0.000 0.495 277 I N -2.093 118.578 120.570 0.168 0.000 3.904 277 I HA 0.362 4.532 4.170 0.000 0.000 0.333 277 I C -0.434 175.820 176.117 0.228 0.000 1.361 277 I CA -0.499 60.895 61.300 0.156 0.000 1.116 277 I CB -0.613 37.438 38.000 0.084 0.000 1.028 277 I HN -0.041 nan 8.210 nan 0.000 0.398 278 N N 1.518 120.372 118.700 0.257 0.000 2.721 278 N HA -0.321 4.419 4.740 0.000 0.000 0.249 278 N C 0.598 176.328 175.510 0.368 0.000 1.072 278 N CA 1.306 54.539 53.050 0.305 0.000 0.710 278 N CB -1.815 36.842 38.487 0.283 0.000 0.993 278 N HN 0.749 nan 8.380 nan 0.000 0.547 279 Y N 0.737 121.062 120.300 0.040 0.000 2.040 279 Y HA -0.333 4.217 4.550 0.000 0.000 0.275 279 Y C 2.039 177.861 175.900 -0.130 0.000 1.171 279 Y CA 2.274 60.242 58.100 -0.220 0.000 1.123 279 Y CB -0.833 37.205 38.460 -0.703 0.000 0.963 279 Y HN 0.297 nan 8.280 nan 0.000 0.493 280 Y N 0.435 120.722 120.300 -0.021 0.000 2.193 280 Y HA -0.349 4.201 4.550 0.000 0.000 0.285 280 Y C 2.902 178.748 175.900 -0.091 0.000 1.166 280 Y CA 1.905 59.932 58.100 -0.123 0.000 1.181 280 Y CB -0.802 37.691 38.460 0.055 0.000 0.976 280 Y HN 0.317 nan 8.280 nan 0.000 0.520 281 Q N -0.446 119.433 119.800 0.132 0.000 2.124 281 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 281 Q C 1.748 177.704 176.000 -0.073 0.000 0.977 281 Q CA 1.626 57.444 55.803 0.025 0.000 0.850 281 Q CB -0.251 28.487 28.738 -0.001 0.000 0.901 281 Q HN 0.460 nan 8.270 nan 0.000 0.429 282 F N 1.043 120.907 119.950 -0.143 0.000 2.113 282 F HA -0.160 4.367 4.527 0.000 0.000 0.297 282 F C 2.425 178.112 175.800 -0.189 0.000 1.103 282 F CA 1.126 59.034 58.000 -0.153 0.000 1.248 282 F CB -0.181 38.718 39.000 -0.168 0.000 0.999 282 F HN 0.092 nan 8.300 nan 0.000 0.475 283 E N 0.500 120.627 120.200 -0.121 0.000 2.085 283 E HA -0.219 4.131 4.350 0.000 0.000 0.194 283 E C 2.080 178.636 176.600 -0.073 0.000 0.994 283 E CA 1.318 57.619 56.400 -0.165 0.000 0.801 283 E CB -0.447 29.065 29.700 -0.314 0.000 0.743 283 E HN 0.562 nan 8.360 nan 0.000 0.453 284 E N 0.827 120.996 120.200 -0.052 0.000 2.070 284 E HA -0.200 4.150 4.350 0.000 0.000 0.197 284 E C 2.075 178.651 176.600 -0.039 0.000 1.004 284 E CA 1.225 57.607 56.400 -0.030 0.000 0.805 284 E CB -0.095 29.592 29.700 -0.021 0.000 0.744 284 E HN 0.189 nan 8.360 nan 0.000 0.451 285 K N 0.412 120.777 120.400 -0.059 0.000 2.147 285 K HA -0.123 4.197 4.320 0.000 0.000 0.205 285 K C 2.180 178.760 176.600 -0.034 0.000 1.049 285 K CA 0.834 57.086 56.287 -0.059 0.000 0.936 285 K CB -0.071 32.372 32.500 -0.094 0.000 0.722 285 K HN 0.155 nan 8.250 nan 0.000 0.446 286 L N 0.946 122.154 121.223 -0.026 0.000 2.072 286 L HA -0.166 4.174 4.340 0.000 0.000 0.205 286 L C 1.839 178.700 176.870 -0.015 0.000 1.079 286 L CA 0.983 55.814 54.840 -0.016 0.000 0.752 286 L CB -0.467 41.583 42.059 -0.014 0.000 0.906 286 L HN 0.174 nan 8.230 nan 0.000 0.436 287 D N 0.698 121.087 120.400 -0.017 0.000 2.123 287 D HA -0.196 4.444 4.640 0.000 0.000 0.196 287 D C 2.202 178.496 176.300 -0.010 0.000 0.992 287 D CA 1.573 55.566 54.000 -0.011 0.000 0.833 287 D CB -0.001 40.794 40.800 -0.008 0.000 0.954 287 D HN 0.318 nan 8.370 nan 0.000 0.455 288 A N 0.833 123.643 122.820 -0.016 0.000 1.978 288 A HA -0.099 4.221 4.320 0.000 0.000 0.220 288 A C 1.592 179.168 177.584 -0.013 0.000 1.170 288 A CA 0.773 52.801 52.037 -0.016 0.000 0.636 288 A CB -0.498 18.488 19.000 -0.022 0.000 0.810 288 A HN 0.157 nan 8.150 nan 0.000 0.448 289 L N 0.000 121.216 121.223 -0.012 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 289 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502