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 3h6i_1_B DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAXXXXXXX XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.601 174.600 0.002 0.000 1.055 8 S CA 0.000 58.201 58.200 0.001 0.000 1.107 8 S CB 0.000 63.202 63.200 0.003 0.000 0.593 9 P HA -0.164 nan 4.420 nan 0.000 0.218 9 P C 1.063 178.374 177.300 0.018 0.000 1.146 9 P CA 1.228 64.332 63.100 0.006 0.000 0.813 9 P CB 0.260 31.965 31.700 0.009 0.000 0.778 10 E N -0.102 120.111 120.200 0.021 0.000 2.076 10 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 10 E C 2.225 178.845 176.600 0.034 0.000 0.979 10 E CA 0.737 57.156 56.400 0.031 0.000 0.807 10 E CB -0.165 29.551 29.700 0.027 0.000 0.761 10 E HN 0.408 nan 8.360 nan 0.000 0.454 11 Q N 0.075 119.888 119.800 0.022 0.000 2.187 11 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 11 Q C 2.037 178.046 176.000 0.015 0.000 0.957 11 Q CA 0.861 56.676 55.803 0.020 0.000 0.857 11 Q CB 0.078 28.823 28.738 0.012 0.000 0.929 11 Q HN 0.164 nan 8.270 nan 0.000 0.453 12 A N 0.712 123.534 122.820 0.002 0.000 1.877 12 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 12 A C 2.011 179.579 177.584 -0.028 0.000 1.186 12 A CA 1.271 53.294 52.037 -0.023 0.000 0.620 12 A CB -0.526 18.452 19.000 -0.037 0.000 0.822 12 A HN 0.410 nan 8.150 nan 0.000 0.443 13 M N -1.501 118.108 119.600 0.014 0.000 2.229 13 M HA -0.109 4.370 4.480 -0.000 0.000 0.264 13 M C 2.368 178.771 176.300 0.173 0.000 1.063 13 M CA 1.272 56.625 55.300 0.089 0.000 1.114 13 M CB -0.232 32.457 32.600 0.148 0.000 1.387 13 M HN 0.458 nan 8.290 nan 0.000 0.420 14 R N -0.140 120.426 120.500 0.109 0.000 2.093 14 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 14 R C 1.778 178.130 176.300 0.086 0.000 1.101 14 R CA 1.112 57.278 56.100 0.110 0.000 0.979 14 R CB 0.076 30.419 30.300 0.072 0.000 0.877 14 R HN 0.439 nan 8.270 nan 0.000 0.441 15 E N -0.175 120.052 120.200 0.046 0.000 2.106 15 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 15 E C 2.098 178.706 176.600 0.013 0.000 0.984 15 E CA 0.909 57.321 56.400 0.020 0.000 0.806 15 E CB 0.104 29.804 29.700 0.000 0.000 0.750 15 E HN 0.269 nan 8.360 nan 0.000 0.458 16 R N 0.381 120.883 120.500 0.002 0.000 2.075 16 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 16 R C 2.557 178.936 176.300 0.132 0.000 1.126 16 R CA 1.272 57.357 56.100 -0.025 0.000 0.963 16 R CB -0.151 29.978 30.300 -0.286 0.000 0.858 16 R HN -0.016 nan 8.270 nan 0.000 0.435 17 S N 0.760 116.628 115.700 0.281 0.000 2.368 17 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 17 S C 1.691 176.250 174.600 -0.068 0.000 1.030 17 S CA 1.066 59.420 58.200 0.257 0.000 0.999 17 S CB -0.091 63.352 63.200 0.405 0.000 0.844 17 S HN 0.256 nan 8.310 nan 0.000 0.459 18 E N 1.275 121.474 120.200 -0.001 0.000 2.072 18 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 18 E C 2.070 178.623 176.600 -0.078 0.000 0.985 18 E CA 0.498 56.876 56.400 -0.037 0.000 0.801 18 E CB -0.538 29.163 29.700 0.001 0.000 0.750 18 E HN 0.455 nan 8.360 nan 0.000 0.452 19 L N 0.292 121.478 121.223 -0.061 0.000 2.046 19 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 19 L C 2.221 179.033 176.870 -0.097 0.000 1.077 19 L CA 1.627 56.433 54.840 -0.056 0.000 0.747 19 L CB -0.232 41.809 42.059 -0.029 0.000 0.896 19 L HN 0.062 nan 8.230 nan 0.000 0.432 20 A N -0.046 122.660 122.820 -0.190 0.000 1.898 20 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 20 A C 2.455 179.829 177.584 -0.349 0.000 1.181 20 A CA 1.619 53.470 52.037 -0.310 0.000 0.620 20 A CB -0.652 17.968 19.000 -0.635 0.000 0.819 20 A HN 0.505 nan 8.150 nan 0.000 0.442 21 R N 0.059 120.315 120.500 -0.407 0.000 2.081 21 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 21 R C 2.009 178.260 176.300 -0.082 0.000 1.131 21 R CA 1.857 57.832 56.100 -0.208 0.000 0.960 21 R CB -0.249 29.977 30.300 -0.124 0.000 0.856 21 R HN 0.535 nan 8.270 nan 0.000 0.436 22 K N -0.785 119.573 120.400 -0.070 0.000 2.057 22 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 22 K C 2.070 178.660 176.600 -0.017 0.000 1.049 22 K CA 1.339 57.608 56.287 -0.030 0.000 0.931 22 K CB -0.292 32.194 32.500 -0.023 0.000 0.714 22 K HN 0.341 nan 8.250 nan 0.000 0.440 23 G N 1.493 110.279 108.800 -0.023 0.000 2.418 23 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 23 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 23 G C 1.512 176.425 174.900 0.022 0.000 1.158 23 G CA 0.740 45.841 45.100 0.001 0.000 0.771 23 G HN 0.140 nan 8.290 nan 0.000 0.545 24 I N 1.401 121.982 120.570 0.019 0.000 2.252 24 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 24 I C 3.258 179.398 176.117 0.039 0.000 1.102 24 I CA 0.917 62.245 61.300 0.045 0.000 1.385 24 I CB -0.257 37.777 38.000 0.058 0.000 1.064 24 I HN 0.220 nan 8.210 nan 0.000 0.414 25 A N 0.680 123.515 122.820 0.025 0.000 1.972 25 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 25 A C 2.445 180.044 177.584 0.025 0.000 1.169 25 A CA 1.538 53.589 52.037 0.024 0.000 0.635 25 A CB -0.640 18.370 19.000 0.017 0.000 0.810 25 A HN 0.358 nan 8.150 nan 0.000 0.446 26 R N -0.685 119.830 120.500 0.024 0.000 2.193 26 R HA 0.177 4.517 4.340 -0.000 0.000 0.213 26 R C 0.929 177.251 176.300 0.036 0.000 1.055 26 R CA 0.645 56.761 56.100 0.025 0.000 0.995 26 R CB -0.203 30.109 30.300 0.020 0.000 0.893 26 R HN 0.501 nan 8.270 nan 0.000 0.459 27 A N 1.192 124.042 122.820 0.049 0.000 2.271 27 A HA 0.308 4.628 4.320 -0.000 0.000 0.288 27 A C -0.428 177.191 177.584 0.058 0.000 1.094 27 A CA -0.597 51.480 52.037 0.068 0.000 0.828 27 A CB 0.527 19.589 19.000 0.103 0.000 1.091 27 A HN 0.053 nan 8.150 nan 0.000 0.493 28 K N 0.640 121.080 120.400 0.066 0.000 2.286 28 K HA 0.245 4.565 4.320 -0.000 0.000 0.256 28 K C 0.117 176.742 176.600 0.041 0.000 0.999 28 K CA 0.227 56.545 56.287 0.052 0.000 0.908 28 K CB 0.455 32.991 32.500 0.060 0.000 0.981 28 K HN 0.625 nan 8.250 nan 0.000 0.500 29 S N 0.268 115.985 115.700 0.028 0.000 2.617 29 S HA 0.491 4.961 4.470 -0.000 0.000 0.283 29 S C -0.345 174.263 174.600 0.014 0.000 1.189 29 S CA -0.885 57.326 58.200 0.018 0.000 1.036 29 S CB 1.363 64.573 63.200 0.016 0.000 1.014 29 S HN 0.278 nan 8.310 nan 0.000 0.522 30 V N 2.113 122.031 119.914 0.005 0.000 2.789 30 V HA 0.633 4.753 4.120 -0.000 0.000 0.311 30 V C -0.704 175.410 176.094 0.034 0.000 1.073 30 V CA -0.692 61.616 62.300 0.013 0.000 0.921 30 V CB 1.961 33.765 31.823 -0.032 0.000 1.009 30 V HN 0.624 nan 8.190 nan 0.000 0.426 31 V N 2.322 122.274 119.914 0.063 0.000 2.709 31 V HA 0.911 5.031 4.120 -0.000 0.000 0.308 31 V C -0.161 176.001 176.094 0.114 0.000 1.062 31 V CA -0.334 62.007 62.300 0.069 0.000 0.901 31 V CB 2.074 33.912 31.823 0.025 0.000 1.003 31 V HN 1.127 nan 8.190 nan 0.000 0.425 32 A N 5.653 128.531 122.820 0.096 0.000 2.359 32 A HA 0.970 5.290 4.320 -0.000 0.000 0.303 32 A C -1.313 176.260 177.584 -0.018 0.000 1.066 32 A CA -0.440 51.607 52.037 0.016 0.000 0.730 32 A CB 1.297 20.349 19.000 0.087 0.000 1.211 32 A HN 1.135 nan 8.150 nan 0.000 0.439 33 L N -0.179 121.004 121.223 -0.067 0.000 2.434 33 L HA 0.970 5.310 4.340 -0.000 0.000 0.260 33 L C -0.050 176.865 176.870 0.075 0.000 0.983 33 L CA -0.915 53.938 54.840 0.023 0.000 0.820 33 L CB 1.376 43.493 42.059 0.098 0.000 1.361 33 L HN 0.861 nan 8.230 nan 0.000 0.410 34 A N 1.466 124.361 122.820 0.126 0.000 2.401 34 A HA 0.678 4.998 4.320 -0.000 0.000 0.259 34 A C -0.726 177.083 177.584 0.374 0.000 1.103 34 A CA 0.059 52.211 52.037 0.193 0.000 0.789 34 A CB -0.141 18.952 19.000 0.154 0.000 1.035 34 A HN 1.085 nan 8.150 nan 0.000 0.491 35 Y N -0.886 119.472 120.300 0.097 0.000 2.876 35 Y HA 0.680 5.229 4.550 -0.000 0.000 0.317 35 Y C 1.086 177.011 175.900 0.040 0.000 1.369 35 Y CA -0.326 57.818 58.100 0.073 0.000 1.101 35 Y CB 0.739 39.222 38.460 0.039 0.000 1.346 35 Y HN 0.619 nan 8.280 nan 0.000 0.505 36 A N 0.684 123.454 122.820 -0.083 0.000 1.877 36 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 36 A C 1.873 179.204 177.584 -0.421 0.000 1.186 36 A CA 1.777 53.709 52.037 -0.175 0.000 0.620 36 A CB -1.675 17.322 19.000 -0.004 0.000 0.822 36 A HN 1.181 nan 8.150 nan 0.000 0.443 37 G N -2.173 106.112 108.800 -0.859 0.000 3.088 37 G HA2 0.452 4.412 3.960 -0.000 0.000 0.212 37 G HA3 0.452 4.412 3.960 -0.000 0.000 0.212 37 G C 0.710 175.161 174.900 -0.749 0.000 1.173 37 G CA 0.786 45.491 45.100 -0.658 0.000 0.779 37 G HN 1.442 nan 8.290 nan 0.000 0.540 38 G N -1.349 106.875 108.800 -0.960 0.000 2.249 38 G HA2 0.149 4.109 3.960 -0.000 0.000 0.089 38 G HA3 0.149 4.109 3.960 -0.000 0.000 0.089 38 G C -1.311 173.451 174.900 -0.231 0.000 1.206 38 G CA 0.023 44.864 45.100 -0.432 0.000 1.190 38 G HN 0.620 nan 8.290 nan 0.000 0.454 39 V N 0.795 120.714 119.914 0.008 0.000 2.823 39 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 39 V C -0.839 175.270 176.094 0.025 0.000 1.072 39 V CA -0.568 61.727 62.300 -0.008 0.000 0.937 39 V CB 1.720 33.400 31.823 -0.238 0.000 1.013 39 V HN 1.061 nan 8.190 nan 0.000 0.430 40 L N 4.030 125.191 121.223 -0.104 0.000 2.362 40 L HA 0.748 5.088 4.340 -0.000 0.000 0.275 40 L C -1.530 175.172 176.870 -0.280 0.000 0.998 40 L CA 0.121 54.862 54.840 -0.165 0.000 0.820 40 L CB 1.473 43.415 42.059 -0.195 0.000 1.270 40 L HN 0.458 nan 8.230 nan 0.000 0.415 41 F N 4.744 124.718 119.950 0.040 0.000 2.467 41 F HA 0.709 5.236 4.527 -0.000 0.000 0.336 41 F C -0.334 175.474 175.800 0.014 0.000 1.123 41 F CA -0.766 57.259 58.000 0.043 0.000 0.964 41 F CB 2.066 41.119 39.000 0.087 0.000 1.136 41 F HN 0.128 nan 8.300 nan 0.000 0.447 42 V N 2.774 122.808 119.914 0.199 0.000 2.577 42 V HA 0.873 4.993 4.120 -0.000 0.000 0.303 42 V C -0.615 175.532 176.094 0.089 0.000 1.042 42 V CA -0.837 61.526 62.300 0.105 0.000 0.872 42 V CB 1.521 33.369 31.823 0.043 0.000 0.998 42 V HN 0.911 nan 8.190 nan 0.000 0.423 43 A N 3.277 126.141 122.820 0.074 0.000 2.475 43 A HA 0.779 5.098 4.320 -0.000 0.000 0.301 43 A C -0.532 177.080 177.584 0.046 0.000 1.059 43 A CA -0.706 51.364 52.037 0.054 0.000 0.710 43 A CB 1.286 20.316 19.000 0.050 0.000 1.288 43 A HN 0.797 nan 8.150 nan 0.000 0.408 44 E N 1.527 121.750 120.200 0.039 0.000 2.104 44 E HA 0.212 4.562 4.350 -0.000 0.000 0.278 44 E C -0.919 175.709 176.600 0.048 0.000 1.127 44 E CA -0.015 56.407 56.400 0.036 0.000 0.897 44 E CB 0.418 30.136 29.700 0.030 0.000 1.043 44 E HN 0.429 nan 8.360 nan 0.000 0.410 45 N N 4.311 123.038 118.700 0.046 0.000 2.594 45 N HA 0.142 4.882 4.740 -0.000 0.000 0.280 45 N C -2.220 173.310 175.510 0.033 0.000 1.156 45 N CA -1.832 51.249 53.050 0.052 0.000 0.831 45 N CB 1.331 39.862 38.487 0.074 0.000 1.379 45 N HN 0.130 nan 8.380 nan 0.000 0.536 46 P HA -0.036 nan 4.420 nan 0.000 0.221 46 P C 0.389 177.690 177.300 0.001 0.000 1.150 46 P CA 0.398 63.504 63.100 0.009 0.000 0.800 46 P CB 0.395 32.098 31.700 0.004 0.000 0.787 47 S N 0.479 116.175 115.700 -0.006 0.000 2.564 47 S HA 0.099 4.569 4.470 -0.000 0.000 0.278 47 S C 1.503 176.098 174.600 -0.008 0.000 1.333 47 S CA -0.569 57.616 58.200 -0.025 0.000 1.048 47 S CB 0.487 63.648 63.200 -0.065 0.000 0.900 47 S HN 0.142 nan 8.310 nan 0.000 0.505 48 R N 1.839 122.330 120.500 -0.014 0.000 2.254 48 R HA 0.137 4.477 4.340 -0.000 0.000 0.195 48 R C 1.432 177.734 176.300 0.003 0.000 0.957 48 R CA 0.882 56.983 56.100 0.001 0.000 1.024 48 R CB -0.239 30.060 30.300 -0.001 0.000 0.952 48 R HN 0.612 nan 8.270 nan 0.000 0.484 49 S N 0.446 116.133 115.700 -0.023 0.000 2.575 49 S HA 0.250 4.720 4.470 -0.000 0.000 0.230 49 S C 0.725 175.297 174.600 -0.046 0.000 1.062 49 S CA -0.601 57.585 58.200 -0.024 0.000 0.913 49 S CB 0.152 63.328 63.200 -0.040 0.000 0.837 49 S HN 0.093 nan 8.310 nan 0.000 0.487 50 L N 3.043 124.185 121.223 -0.136 0.000 2.328 50 L HA 0.406 4.746 4.340 -0.000 0.000 0.280 50 L C -0.276 176.627 176.870 0.055 0.000 1.111 50 L CA -0.305 54.360 54.840 -0.292 0.000 0.909 50 L CB 0.316 41.919 42.059 -0.759 0.000 1.277 50 L HN 0.217 nan 8.230 nan 0.000 0.433 51 Q N 2.198 122.164 119.800 0.277 0.000 2.327 51 Q HA 0.170 4.510 4.340 -0.000 0.000 0.254 51 Q C 0.416 176.735 176.000 0.531 0.000 0.952 51 Q CA -0.028 55.977 55.803 0.337 0.000 0.884 51 Q CB 1.644 30.531 28.738 0.248 0.000 1.224 51 Q HN 0.436 nan 8.270 nan 0.000 0.422 52 K N 1.340 121.957 120.400 0.361 0.000 2.367 52 K HA 0.268 4.588 4.320 -0.000 0.000 0.195 52 K C 0.002 176.639 176.600 0.061 0.000 1.060 52 K CA 0.320 56.742 56.287 0.226 0.000 1.022 52 K CB 0.765 33.308 32.500 0.072 0.000 0.894 52 K HN 0.470 nan 8.250 nan 0.000 0.540 53 I N 0.449 121.091 120.570 0.119 0.000 2.509 53 I HA 0.227 4.397 4.170 -0.000 0.000 0.293 53 I C -0.504 175.696 176.117 0.138 0.000 1.020 53 I CA -0.701 60.623 61.300 0.040 0.000 1.088 53 I CB 2.135 40.152 38.000 0.028 0.000 1.267 53 I HN -0.145 nan 8.210 nan 0.000 0.430 54 S N 3.711 119.402 115.700 -0.015 0.000 2.565 54 S HA 0.287 4.757 4.470 -0.000 0.000 0.269 54 S C -1.239 172.835 174.600 -0.877 0.000 1.153 54 S CA -0.726 57.237 58.200 -0.393 0.000 0.835 54 S CB 1.694 64.778 63.200 -0.193 0.000 1.122 54 S HN 0.681 nan 8.310 nan 0.000 0.462 55 E N 1.802 121.197 120.200 -1.342 0.000 2.383 55 E HA 0.354 4.704 4.350 -0.000 0.000 0.264 55 E C 0.092 176.511 176.600 -0.301 0.000 1.050 55 E CA -0.197 55.672 56.400 -0.885 0.000 0.896 55 E CB 0.589 29.906 29.700 -0.638 0.000 0.982 55 E HN 0.639 nan 8.360 nan 0.000 0.424 56 L N 2.954 124.138 121.223 -0.066 0.000 2.588 56 L HA 0.274 4.614 4.340 -0.000 0.000 0.194 56 L C -0.004 176.981 176.870 0.193 0.000 1.070 56 L CA -0.079 54.800 54.840 0.064 0.000 0.852 56 L CB 0.424 42.585 42.059 0.169 0.000 1.199 56 L HN 0.593 nan 8.230 nan 0.000 0.486 57 Y N -0.836 119.489 120.300 0.041 0.000 2.900 57 Y HA 0.162 4.712 4.550 -0.000 0.000 0.318 57 Y C 0.373 176.319 175.900 0.077 0.000 1.457 57 Y CA -0.910 57.226 58.100 0.059 0.000 1.082 57 Y CB 0.739 39.247 38.460 0.080 0.000 1.419 57 Y HN -0.107 nan 8.280 nan 0.000 0.459 58 D N 0.056 120.398 120.400 -0.096 0.000 2.104 58 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 58 D C 1.152 177.494 176.300 0.070 0.000 0.994 58 D CA 1.570 55.540 54.000 -0.050 0.000 0.830 58 D CB 0.208 40.983 40.800 -0.042 0.000 0.959 58 D HN 0.275 nan 8.370 nan 0.000 0.452 59 R N -0.067 120.497 120.500 0.106 0.000 2.472 59 R HA 0.260 4.600 4.340 -0.000 0.000 0.279 59 R C -0.228 176.171 176.300 0.165 0.000 0.953 59 R CA -0.172 55.967 56.100 0.064 0.000 1.088 59 R CB 0.742 30.960 30.300 -0.136 0.000 1.197 59 R HN 0.021 nan 8.270 nan 0.000 0.536 60 V N 0.180 120.233 119.914 0.231 0.000 2.495 60 V HA 0.737 4.857 4.120 -0.000 0.000 0.298 60 V C 0.434 176.709 176.094 0.300 0.000 1.031 60 V CA -0.901 61.563 62.300 0.272 0.000 0.871 60 V CB 1.916 33.898 31.823 0.265 0.000 0.988 60 V HN 0.279 nan 8.190 nan 0.000 0.432 61 G N 2.409 111.442 108.800 0.389 0.000 2.537 61 G HA2 0.758 4.718 3.960 -0.000 0.000 0.308 61 G HA3 0.758 4.718 3.960 -0.000 0.000 0.308 61 G C -1.828 173.270 174.900 0.329 0.000 1.237 61 G CA -0.544 44.793 45.100 0.395 0.000 0.968 61 G HN 0.514 nan 8.290 nan 0.000 0.481 62 F N 0.319 120.181 119.950 -0.146 0.000 2.576 62 F HA 0.774 5.301 4.527 -0.000 0.000 0.313 62 F C -0.310 175.210 175.800 -0.468 0.000 1.078 62 F CA -0.674 57.211 58.000 -0.193 0.000 0.921 62 F CB 2.350 41.273 39.000 -0.128 0.000 1.232 62 F HN 0.796 nan 8.300 nan 0.000 0.459 63 A N 3.469 125.749 122.820 -0.900 0.000 2.517 63 A HA 0.928 5.248 4.320 -0.000 0.000 0.297 63 A C -1.871 175.110 177.584 -1.006 0.000 1.050 63 A CA -0.075 51.510 52.037 -0.754 0.000 0.694 63 A CB 1.172 19.933 19.000 -0.398 0.000 1.277 63 A HN 1.623 nan 8.150 nan 0.000 0.400 64 A N 0.413 122.692 122.820 -0.901 0.000 2.566 64 A HA 1.031 5.351 4.320 -0.000 0.000 0.292 64 A C -0.446 176.643 177.584 -0.825 0.000 1.112 64 A CA -0.083 51.386 52.037 -0.947 0.000 0.707 64 A CB 1.480 19.763 19.000 -1.194 0.000 1.302 64 A HN 2.600 nan 8.150 nan 0.000 0.409 65 A N -0.312 122.196 122.820 -0.521 0.000 2.414 65 A HA 0.993 5.312 4.320 -0.000 0.000 0.306 65 A C 0.277 177.878 177.584 0.028 0.000 1.054 65 A CA 0.283 52.192 52.037 -0.212 0.000 0.724 65 A CB 1.209 20.153 19.000 -0.094 0.000 1.267 65 A HN 2.847 nan 8.150 nan 0.000 0.418 66 G N 0.690 109.641 108.800 0.250 0.000 2.236 66 G HA2 0.138 4.098 3.960 -0.000 0.000 0.231 66 G HA3 0.138 4.098 3.960 -0.000 0.000 0.231 66 G C -0.670 174.440 174.900 0.350 0.000 1.334 66 G CA -0.381 44.888 45.100 0.282 0.000 1.137 66 G HN 0.813 nan 8.290 nan 0.000 0.482 67 K N 0.592 121.102 120.400 0.182 0.000 2.349 67 K HA 0.447 4.767 4.320 -0.000 0.000 0.289 67 K C 1.205 177.611 176.600 -0.324 0.000 1.064 67 K CA -0.348 55.932 56.287 -0.010 0.000 0.947 67 K CB 0.293 32.745 32.500 -0.081 0.000 1.007 67 K HN 0.412 nan 8.250 nan 0.000 0.478 68 F N 5.071 124.665 119.950 -0.594 0.000 2.043 68 F HA -0.375 4.152 4.527 -0.000 0.000 0.297 68 F C 1.652 176.939 175.800 -0.854 0.000 1.118 68 F CA 2.701 60.026 58.000 -1.126 0.000 1.202 68 F CB -0.367 38.301 39.000 -0.553 0.000 0.965 68 F HN 0.826 nan 8.300 nan 0.000 0.482 69 N N -0.632 117.804 118.700 -0.441 0.000 2.192 69 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 69 N C 1.482 176.707 175.510 -0.475 0.000 1.013 69 N CA 1.811 54.631 53.050 -0.384 0.000 0.863 69 N CB -0.632 37.764 38.487 -0.152 0.000 0.990 69 N HN 0.548 nan 8.380 nan 0.000 0.430 70 E N -0.173 119.699 120.200 -0.547 0.000 2.086 70 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 70 E C 1.582 178.014 176.600 -0.280 0.000 0.975 70 E CA 1.103 57.108 56.400 -0.660 0.000 0.813 70 E CB -0.186 28.921 29.700 -0.989 0.000 0.768 70 E HN 0.671 nan 8.360 nan 0.000 0.457 71 F N 0.908 120.733 119.950 -0.209 0.000 2.367 71 F HA 0.107 4.634 4.527 -0.000 0.000 0.298 71 F C 1.617 177.355 175.800 -0.103 0.000 1.094 71 F CA 0.771 58.745 58.000 -0.042 0.000 1.409 71 F CB -0.544 38.474 39.000 0.031 0.000 1.064 71 F HN -0.144 nan 8.300 nan 0.000 0.528 72 D N 0.839 121.005 120.400 -0.391 0.000 2.144 72 D HA -0.213 4.427 4.640 -0.000 0.000 0.200 72 D C 1.986 178.161 176.300 -0.210 0.000 0.978 72 D CA 1.440 55.182 54.000 -0.430 0.000 0.833 72 D CB -0.327 39.870 40.800 -1.006 0.000 0.961 72 D HN 0.272 nan 8.370 nan 0.000 0.470 73 N N -0.617 117.987 118.700 -0.160 0.000 2.166 73 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 73 N C 1.668 177.225 175.510 0.079 0.000 1.019 73 N CA 0.966 54.004 53.050 -0.019 0.000 0.856 73 N CB -0.106 38.403 38.487 0.037 0.000 0.993 73 N HN 0.243 nan 8.380 nan 0.000 0.426 74 L N -0.435 120.883 121.223 0.158 0.000 2.240 74 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 74 L C 2.570 179.539 176.870 0.165 0.000 1.106 74 L CA 0.435 55.442 54.840 0.278 0.000 0.793 74 L CB -0.329 41.943 42.059 0.355 0.000 0.927 74 L HN 0.214 nan 8.230 nan 0.000 0.446 75 R N 0.647 121.046 120.500 -0.169 0.000 2.066 75 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 75 R C 2.471 178.610 176.300 -0.269 0.000 1.131 75 R CA 1.336 57.043 56.100 -0.655 0.000 0.955 75 R CB -0.031 29.835 30.300 -0.723 0.000 0.851 75 R HN 0.247 nan 8.270 nan 0.000 0.432 76 R N -0.622 119.795 120.500 -0.139 0.000 2.083 76 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 76 R C 2.389 178.680 176.300 -0.015 0.000 1.137 76 R CA 1.475 57.535 56.100 -0.067 0.000 0.951 76 R CB -0.616 29.657 30.300 -0.044 0.000 0.851 76 R HN 0.399 nan 8.270 nan 0.000 0.434 77 G N 0.010 108.825 108.800 0.025 0.000 2.432 77 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 77 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 77 G C 1.460 176.377 174.900 0.028 0.000 1.135 77 G CA 0.825 45.953 45.100 0.046 0.000 0.767 77 G HN 0.468 nan 8.290 nan 0.000 0.550 78 G N 0.831 109.642 108.800 0.019 0.000 2.408 78 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 78 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 78 G C 1.730 176.657 174.900 0.045 0.000 1.150 78 G CA 0.593 45.659 45.100 -0.056 0.000 0.776 78 G HN 0.439 nan 8.290 nan 0.000 0.542 79 I N 0.025 120.607 120.570 0.021 0.000 2.353 79 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 79 I C 2.789 178.940 176.117 0.057 0.000 1.119 79 I CA 1.055 62.379 61.300 0.039 0.000 1.417 79 I CB -0.034 37.958 38.000 -0.013 0.000 1.078 79 I HN 0.168 nan 8.210 nan 0.000 0.421 80 Q N 0.950 120.778 119.800 0.047 0.000 2.050 80 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 80 Q C 2.062 178.091 176.000 0.048 0.000 0.980 80 Q CA 2.024 57.851 55.803 0.041 0.000 0.840 80 Q CB -0.507 28.256 28.738 0.042 0.000 0.898 80 Q HN 0.469 nan 8.270 nan 0.000 0.424 81 F N 0.195 120.107 119.950 -0.063 0.000 2.075 81 F HA -0.098 4.429 4.527 -0.000 0.000 0.297 81 F C 1.969 177.719 175.800 -0.083 0.000 1.113 81 F CA 1.775 59.725 58.000 -0.082 0.000 1.218 81 F CB -0.750 38.163 39.000 -0.146 0.000 0.984 81 F HN 0.143 nan 8.300 nan 0.000 0.472 82 A N -0.070 122.735 122.820 -0.025 0.000 1.933 82 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 82 A C 1.922 179.371 177.584 -0.225 0.000 1.175 82 A CA 2.079 53.995 52.037 -0.201 0.000 0.628 82 A CB -1.021 17.952 19.000 -0.045 0.000 0.814 82 A HN 0.478 nan 8.150 nan 0.000 0.444 83 D N -0.839 119.570 120.400 0.016 0.000 2.144 83 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 83 D C 2.008 178.330 176.300 0.036 0.000 0.978 83 D CA 1.717 55.793 54.000 0.126 0.000 0.833 83 D CB -0.577 40.283 40.800 0.100 0.000 0.961 83 D HN 0.384 nan 8.370 nan 0.000 0.470 84 T N 0.935 115.447 114.554 -0.071 0.000 2.777 84 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 84 T C 1.937 176.580 174.700 -0.094 0.000 1.040 84 T CA 0.713 62.770 62.100 -0.072 0.000 1.141 84 T CB 0.181 68.978 68.868 -0.118 0.000 0.868 84 T HN 0.011 nan 8.240 nan 0.000 0.444 85 R N 0.765 121.096 120.500 -0.281 0.000 2.066 85 R HA 0.039 4.379 4.340 -0.000 0.000 0.232 85 R C 2.819 179.108 176.300 -0.017 0.000 1.131 85 R CA 1.461 57.437 56.100 -0.206 0.000 0.955 85 R CB -1.280 28.723 30.300 -0.496 0.000 0.851 85 R HN 0.488 nan 8.270 nan 0.000 0.432 86 G N -0.537 108.216 108.800 -0.078 0.000 2.422 86 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 86 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 86 G C 1.407 176.390 174.900 0.139 0.000 1.140 86 G CA 0.420 45.556 45.100 0.060 0.000 0.775 86 G HN 0.339 nan 8.290 nan 0.000 0.545 87 Y N 1.746 122.050 120.300 0.006 0.000 2.220 87 Y HA 0.203 4.753 4.550 -0.000 0.000 0.291 87 Y C 2.812 178.659 175.900 -0.088 0.000 1.129 87 Y CA 1.056 59.145 58.100 -0.019 0.000 1.161 87 Y CB -0.216 38.228 38.460 -0.026 0.000 0.997 87 Y HN 0.214 nan 8.280 nan 0.000 0.522 88 A N -1.484 121.240 122.820 -0.160 0.000 2.066 88 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 88 A C 0.937 178.091 177.584 -0.717 0.000 1.157 88 A CA 1.275 53.049 52.037 -0.438 0.000 0.670 88 A CB -0.572 18.185 19.000 -0.406 0.000 0.804 88 A HN 0.566 nan 8.150 nan 0.000 0.453 89 Y N -0.329 119.898 120.300 -0.121 0.000 2.797 89 Y HA 0.397 4.947 4.550 -0.000 0.000 0.120 89 Y C -0.190 175.662 175.900 -0.081 0.000 0.876 89 Y CA -0.122 57.920 58.100 -0.097 0.000 1.835 89 Y CB 0.110 38.520 38.460 -0.085 0.000 1.190 89 Y HN 0.354 nan 8.280 nan 0.000 0.295 90 D N -1.888 118.596 120.400 0.141 0.000 2.583 90 D HA 0.339 4.979 4.640 -0.000 0.000 0.248 90 D C -0.085 176.289 176.300 0.123 0.000 1.209 90 D CA -0.832 53.219 54.000 0.085 0.000 0.848 90 D CB 1.066 41.904 40.800 0.064 0.000 1.431 90 D HN 0.042 nan 8.370 nan 0.000 0.436 91 R N -0.402 120.200 120.500 0.169 0.000 2.152 91 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 91 R C 1.825 178.298 176.300 0.288 0.000 1.117 91 R CA 0.846 57.136 56.100 0.316 0.000 0.981 91 R CB -0.129 30.364 30.300 0.323 0.000 0.870 91 R HN 0.401 nan 8.270 nan 0.000 0.451 92 R N 0.926 121.521 120.500 0.158 0.000 2.235 92 R HA -0.132 4.208 4.340 -0.000 0.000 0.213 92 R C 1.397 177.745 176.300 0.079 0.000 1.059 92 R CA 1.337 57.502 56.100 0.109 0.000 0.997 92 R CB -0.061 30.221 30.300 -0.030 0.000 0.884 92 R HN 0.161 nan 8.270 nan 0.000 0.462 93 D N -0.456 119.965 120.400 0.035 0.000 2.219 93 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 93 D C -0.100 176.168 176.300 -0.053 0.000 0.970 93 D CA 0.538 54.517 54.000 -0.034 0.000 0.851 93 D CB 0.283 41.043 40.800 -0.067 0.000 0.943 93 D HN -0.081 nan 8.370 nan 0.000 0.488 94 V N 1.606 121.470 119.914 -0.083 0.000 2.415 94 V HA 0.291 4.410 4.120 -0.000 0.000 0.267 94 V C 0.616 176.726 176.094 0.028 0.000 1.042 94 V CA 0.320 62.530 62.300 -0.149 0.000 1.000 94 V CB 0.333 31.796 31.823 -0.601 0.000 1.015 94 V HN 0.343 nan 8.190 nan 0.000 0.478 95 T N 1.388 115.964 114.554 0.036 0.000 2.916 95 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 95 T C 1.201 175.935 174.700 0.057 0.000 1.064 95 T CA -0.011 62.137 62.100 0.080 0.000 1.011 95 T CB 1.888 70.793 68.868 0.062 0.000 1.152 95 T HN 0.527 nan 8.240 nan 0.000 0.510 96 G N 0.270 109.130 108.800 0.099 0.000 2.418 96 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 96 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 96 G C 1.435 176.181 174.900 -0.257 0.000 1.158 96 G CA 0.804 45.953 45.100 0.081 0.000 0.771 96 G HN 0.890 nan 8.290 nan 0.000 0.545 97 R N 0.192 120.504 120.500 -0.313 0.000 2.103 97 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 97 R C 2.527 178.623 176.300 -0.340 0.000 1.142 97 R CA 2.101 57.885 56.100 -0.527 0.000 0.960 97 R CB -0.440 29.768 30.300 -0.154 0.000 0.858 97 R HN 0.524 nan 8.270 nan 0.000 0.439 98 Q N 0.295 119.992 119.800 -0.173 0.000 2.020 98 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 98 Q C 2.322 178.212 176.000 -0.184 0.000 0.982 98 Q CA 1.673 57.407 55.803 -0.116 0.000 0.838 98 Q CB -0.062 28.674 28.738 -0.004 0.000 0.899 98 Q HN 0.425 nan 8.270 nan 0.000 0.423 99 L N 0.143 121.282 121.223 -0.141 0.000 2.083 99 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 99 L C 2.476 179.241 176.870 -0.174 0.000 1.083 99 L CA 1.095 55.814 54.840 -0.202 0.000 0.752 99 L CB -0.431 41.621 42.059 -0.011 0.000 0.899 99 L HN 0.290 nan 8.230 nan 0.000 0.433 100 A N -0.299 122.432 122.820 -0.149 0.000 1.930 100 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 100 A C 2.134 179.646 177.584 -0.120 0.000 1.175 100 A CA 1.827 53.804 52.037 -0.100 0.000 0.627 100 A CB -0.587 18.166 19.000 -0.411 0.000 0.815 100 A HN 0.437 nan 8.150 nan 0.000 0.443 101 N N 0.375 118.945 118.700 -0.216 0.000 2.120 101 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 101 N C 1.617 177.001 175.510 -0.210 0.000 1.024 101 N CA 1.767 54.706 53.050 -0.185 0.000 0.852 101 N CB -0.372 38.003 38.487 -0.187 0.000 1.003 101 N HN 0.187 nan 8.380 nan 0.000 0.424 102 V N 0.401 120.103 119.914 -0.354 0.000 2.427 102 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 102 V C 1.788 177.682 176.094 -0.333 0.000 1.051 102 V CA 1.269 63.264 62.300 -0.508 0.000 1.048 102 V CB -0.752 30.439 31.823 -1.053 0.000 0.666 102 V HN 0.255 nan 8.190 nan 0.000 0.456 103 Y N 0.634 120.823 120.300 -0.186 0.000 2.242 103 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 103 Y C 2.513 178.361 175.900 -0.086 0.000 1.137 103 Y CA 0.794 58.838 58.100 -0.092 0.000 1.181 103 Y CB -1.072 37.374 38.460 -0.023 0.000 0.989 103 Y HN 0.184 nan 8.280 nan 0.000 0.527 104 A N -0.039 122.812 122.820 0.051 0.000 1.902 104 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 104 A C 2.179 179.741 177.584 -0.037 0.000 1.181 104 A CA 1.675 53.703 52.037 -0.015 0.000 0.623 104 A CB -0.520 18.453 19.000 -0.046 0.000 0.818 104 A HN 0.388 nan 8.150 nan 0.000 0.443 105 Q N -0.547 119.215 119.800 -0.063 0.000 2.079 105 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 105 Q C 2.210 178.181 176.000 -0.049 0.000 0.974 105 Q CA 2.023 57.787 55.803 -0.065 0.000 0.840 105 Q CB -0.986 27.693 28.738 -0.097 0.000 0.898 105 Q HN 0.692 nan 8.270 nan 0.000 0.430 106 T N 2.037 116.562 114.554 -0.048 0.000 2.737 106 T HA -0.050 4.299 4.350 -0.000 0.000 0.265 106 T C 2.148 176.824 174.700 -0.039 0.000 1.038 106 T CA 0.771 62.849 62.100 -0.037 0.000 1.144 106 T CB -0.234 68.630 68.868 -0.005 0.000 0.866 106 T HN 0.118 nan 8.240 nan 0.000 0.434 107 L N 0.736 121.958 121.223 -0.001 0.000 2.056 107 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 107 L C 3.033 179.919 176.870 0.028 0.000 1.078 107 L CA 1.241 56.080 54.840 -0.002 0.000 0.749 107 L CB -0.955 41.123 42.059 0.032 0.000 0.901 107 L HN 0.373 nan 8.230 nan 0.000 0.433 108 G N -0.871 107.934 108.800 0.008 0.000 2.440 108 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.218 108 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.218 108 G C 1.571 176.523 174.900 0.086 0.000 1.154 108 G CA 1.420 46.542 45.100 0.037 0.000 0.767 108 G HN 0.286 nan 8.290 nan 0.000 0.552 109 T N 0.992 115.563 114.554 0.028 0.000 2.857 109 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 109 T C 2.390 177.093 174.700 0.006 0.000 1.048 109 T CA 0.689 62.797 62.100 0.013 0.000 1.139 109 T CB -0.077 68.779 68.868 -0.019 0.000 0.874 109 T HN 0.246 nan 8.240 nan 0.000 0.455 110 I N 0.295 120.850 120.570 -0.025 0.000 2.202 110 I HA -0.108 4.062 4.170 -0.000 0.000 0.242 110 I C 2.069 178.211 176.117 0.042 0.000 1.091 110 I CA 1.227 62.482 61.300 -0.075 0.000 1.368 110 I CB -0.328 37.491 38.000 -0.302 0.000 1.058 110 I HN 0.150 nan 8.210 nan 0.000 0.410 111 F N 1.372 121.309 119.950 -0.021 0.000 2.202 111 F HA -0.250 4.276 4.527 -0.000 0.000 0.301 111 F C 2.377 178.194 175.800 0.028 0.000 1.082 111 F CA 1.912 59.936 58.000 0.039 0.000 1.313 111 F CB -0.302 38.739 39.000 0.069 0.000 1.024 111 F HN -0.033 nan 8.300 nan 0.000 0.495 112 T N -0.991 113.607 114.554 0.074 0.000 2.837 112 T HA -0.063 4.287 4.350 -0.000 0.000 0.248 112 T C 1.633 176.304 174.700 -0.048 0.000 1.033 112 T CA 1.241 63.338 62.100 -0.004 0.000 1.150 112 T CB -0.163 68.746 68.868 0.069 0.000 0.865 112 T HN 0.052 nan 8.240 nan 0.000 0.425 113 E N 0.924 121.111 120.200 -0.021 0.000 2.158 113 E HA 0.096 4.446 4.350 -0.000 0.000 0.191 113 E C 0.996 177.577 176.600 -0.032 0.000 0.982 113 E CA 0.591 56.975 56.400 -0.026 0.000 0.823 113 E CB 0.166 29.857 29.700 -0.015 0.000 0.766 113 E HN 0.470 nan 8.360 nan 0.000 0.468 114 Q N -0.914 118.865 119.800 -0.034 0.000 2.260 114 Q HA 0.368 4.707 4.340 -0.000 0.000 0.238 114 Q C 0.910 176.895 176.000 -0.026 0.000 0.948 114 Q CA 0.070 55.861 55.803 -0.020 0.000 0.895 114 Q CB 1.448 30.182 28.738 -0.006 0.000 1.218 114 Q HN 0.191 nan 8.270 nan 0.000 0.470 115 A N 2.250 125.066 122.820 -0.006 0.000 1.908 115 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 115 A C 0.783 178.360 177.584 -0.011 0.000 1.181 115 A CA 1.519 53.549 52.037 -0.011 0.000 0.627 115 A CB 0.088 19.089 19.000 0.002 0.000 0.818 115 A HN 0.560 nan 8.150 nan 0.000 0.445 116 K N -0.027 120.388 120.400 0.024 0.000 2.378 116 K HA 0.433 4.753 4.320 -0.000 0.000 0.252 116 K C -3.034 173.627 176.600 0.100 0.000 0.931 116 K CA -2.445 53.868 56.287 0.042 0.000 0.794 116 K CB 2.081 34.616 32.500 0.059 0.000 1.181 116 K HN 0.043 nan 8.250 nan 0.000 0.425 117 P HA 0.069 nan 4.420 nan 0.000 0.276 117 P C -0.993 176.524 177.300 0.361 0.000 1.261 117 P CA -0.353 62.883 63.100 0.226 0.000 0.800 117 P CB 0.433 32.302 31.700 0.282 0.000 1.066 118 Y N 0.218 120.621 120.300 0.173 0.000 2.359 118 Y HA 0.109 4.659 4.550 -0.000 0.000 0.334 118 Y C 1.184 177.169 175.900 0.141 0.000 1.058 118 Y CA -0.344 57.839 58.100 0.138 0.000 1.244 118 Y CB 0.056 38.601 38.460 0.142 0.000 1.187 118 Y HN 0.344 nan 8.280 nan 0.000 0.510 119 E N 3.542 123.847 120.200 0.176 0.000 1.979 119 E HA 0.322 4.672 4.350 -0.000 0.000 0.285 119 E C -0.708 175.982 176.600 0.149 0.000 1.188 119 E CA -0.293 56.173 56.400 0.110 0.000 1.214 119 E CB 0.003 29.729 29.700 0.043 0.000 1.210 119 E HN 0.393 nan 8.360 nan 0.000 0.477 120 V N -1.732 118.312 119.914 0.218 0.000 3.114 120 V HA 0.583 4.703 4.120 -0.000 0.000 0.308 120 V C -0.805 175.383 176.094 0.157 0.000 1.168 120 V CA -1.005 61.417 62.300 0.203 0.000 1.015 120 V CB 2.526 34.502 31.823 0.256 0.000 1.050 120 V HN 0.243 nan 8.190 nan 0.000 0.433 121 E N 1.350 121.576 120.200 0.044 0.000 2.290 121 E HA 0.680 5.030 4.350 -0.000 0.000 0.274 121 E C -2.172 174.330 176.600 -0.164 0.000 0.889 121 E CA -0.706 55.684 56.400 -0.017 0.000 0.760 121 E CB 2.273 31.975 29.700 0.004 0.000 1.206 121 E HN 0.666 nan 8.360 nan 0.000 0.419 122 L N 2.217 123.317 121.223 -0.205 0.000 2.354 122 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 122 L C -0.869 175.832 176.870 -0.281 0.000 1.005 122 L CA -0.874 53.732 54.840 -0.389 0.000 0.819 122 L CB 1.708 43.491 42.059 -0.460 0.000 1.311 122 L HN 0.655 nan 8.230 nan 0.000 0.423 123 C N 2.858 121.947 119.300 -0.352 0.000 2.441 123 C HA 0.870 5.330 4.460 -0.000 0.000 0.318 123 C C -0.799 174.161 174.990 -0.050 0.000 1.222 123 C CA -0.470 58.482 59.018 -0.111 0.000 1.474 123 C CB 0.926 28.665 27.740 -0.001 0.000 2.125 123 C HN 0.529 nan 8.230 nan 0.000 0.479 124 V N 5.742 125.746 119.914 0.150 0.000 2.448 124 V HA 0.820 4.940 4.120 -0.000 0.000 0.295 124 V C 0.471 176.794 176.094 0.381 0.000 1.025 124 V CA 0.005 62.477 62.300 0.287 0.000 0.859 124 V CB 1.341 33.351 31.823 0.312 0.000 0.988 124 V HN 1.181 nan 8.190 nan 0.000 0.431 125 A N 4.189 127.259 122.820 0.418 0.000 2.380 125 A HA 0.920 5.240 4.320 -0.000 0.000 0.315 125 A C -0.693 177.083 177.584 0.319 0.000 1.101 125 A CA -0.623 51.620 52.037 0.343 0.000 0.771 125 A CB 1.778 20.942 19.000 0.273 0.000 1.287 125 A HN 0.812 nan 8.150 nan 0.000 0.436 126 E N 0.644 120.983 120.200 0.231 0.000 2.292 126 E HA 0.572 4.922 4.350 -0.000 0.000 0.272 126 E C -1.136 175.529 176.600 0.108 0.000 0.881 126 E CA -0.699 55.814 56.400 0.189 0.000 0.754 126 E CB 2.061 31.887 29.700 0.210 0.000 1.201 126 E HN 0.829 nan 8.360 nan 0.000 0.425 127 V N 0.461 120.421 119.914 0.076 0.000 3.177 127 V HA 0.925 5.045 4.120 -0.000 0.000 0.319 127 V C 0.260 176.356 176.094 0.003 0.000 1.125 127 V CA -0.534 61.783 62.300 0.029 0.000 1.029 127 V CB 1.153 32.985 31.823 0.016 0.000 1.119 127 V HN 0.825 nan 8.190 nan 0.000 0.452 128 A N -0.084 122.740 122.820 0.007 0.000 2.406 128 A HA 0.482 4.802 4.320 -0.000 0.000 0.243 128 A C 0.071 177.653 177.584 -0.003 0.000 1.082 128 A CA 0.002 52.058 52.037 0.031 0.000 0.786 128 A CB -0.620 18.405 19.000 0.042 0.000 1.029 128 A HN 1.063 nan 8.150 nan 0.000 0.495 129 H N -1.176 117.947 119.070 0.089 0.000 2.603 129 H HA 0.274 4.829 4.556 -0.000 0.000 0.370 129 H C -0.329 175.083 175.328 0.140 0.000 1.225 129 H CA 0.817 56.938 56.048 0.122 0.000 1.410 129 H CB 0.206 30.033 29.762 0.109 0.000 1.495 129 H HN 0.629 nan 8.280 nan 0.000 0.602 130 Y N 0.864 121.245 120.300 0.135 0.000 2.717 130 Y HA 0.113 4.663 4.550 -0.000 0.000 0.330 130 Y C 1.380 177.326 175.900 0.076 0.000 1.217 130 Y CA 1.261 59.410 58.100 0.081 0.000 1.506 130 Y CB -0.181 38.321 38.460 0.071 0.000 1.268 130 Y HN 0.895 nan 8.280 nan 0.000 0.561 131 G N 3.735 112.238 108.800 -0.495 0.000 2.148 131 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 131 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 131 G C -0.015 174.797 174.900 -0.146 0.000 0.981 131 G CA 0.292 45.147 45.100 -0.408 0.000 0.670 131 G HN 0.626 nan 8.290 nan 0.000 0.528 132 E N 0.040 120.205 120.200 -0.058 0.000 2.235 132 E HA 0.617 4.967 4.350 -0.000 0.000 0.265 132 E C -0.150 176.443 176.600 -0.010 0.000 0.940 132 E CA -0.206 56.192 56.400 -0.004 0.000 0.819 132 E CB 1.329 31.068 29.700 0.065 0.000 1.206 132 E HN 0.295 nan 8.360 nan 0.000 0.409 133 T N -0.034 114.517 114.554 -0.004 0.000 2.842 133 T HA 0.536 4.886 4.350 -0.000 0.000 0.308 133 T C -0.483 174.221 174.700 0.007 0.000 1.041 133 T CA -0.906 61.189 62.100 -0.008 0.000 0.964 133 T CB 0.746 69.604 68.868 -0.017 0.000 0.972 133 T HN 0.322 nan 8.240 nan 0.000 0.460 134 K N 2.514 122.921 120.400 0.012 0.000 2.525 134 K HA 0.436 4.756 4.320 -0.000 0.000 0.254 134 K C -0.647 175.958 176.600 0.008 0.000 0.934 134 K CA -0.837 55.462 56.287 0.020 0.000 0.802 134 K CB 2.047 34.575 32.500 0.047 0.000 1.295 134 K HN 0.513 nan 8.250 nan 0.000 0.433 135 R N 3.229 123.731 120.500 0.003 0.000 2.491 135 R HA 0.173 4.513 4.340 -0.000 0.000 0.283 135 R C -2.245 174.048 176.300 -0.011 0.000 1.072 135 R CA -1.492 54.605 56.100 -0.006 0.000 1.048 135 R CB 0.168 30.463 30.300 -0.009 0.000 0.983 135 R HN 0.384 nan 8.270 nan 0.000 0.450 136 P HA -0.076 nan 4.420 nan 0.000 0.266 136 P C -0.911 176.359 177.300 -0.051 0.000 1.195 136 P CA 0.468 63.555 63.100 -0.022 0.000 0.768 136 P CB 0.570 32.252 31.700 -0.030 0.000 0.838 137 E N 1.938 122.114 120.200 -0.040 0.000 2.183 137 E HA 0.503 4.853 4.350 -0.000 0.000 0.271 137 E C -0.981 175.509 176.600 -0.185 0.000 0.919 137 E CA -0.704 55.609 56.400 -0.144 0.000 0.781 137 E CB 1.280 30.957 29.700 -0.038 0.000 1.140 137 E HN 0.205 nan 8.360 nan 0.000 0.402 138 L N 3.040 124.024 121.223 -0.399 0.000 2.385 138 L HA 0.419 4.759 4.340 -0.000 0.000 0.273 138 L C -1.374 175.200 176.870 -0.494 0.000 0.990 138 L CA -0.501 54.171 54.840 -0.279 0.000 0.821 138 L CB 0.967 42.914 42.059 -0.186 0.000 1.279 138 L HN 0.482 nan 8.230 nan 0.000 0.412 139 Y N 1.842 122.140 120.300 -0.002 0.000 2.446 139 Y HA 0.665 5.215 4.550 -0.000 0.000 0.345 139 Y C -0.051 175.830 175.900 -0.031 0.000 0.984 139 Y CA -0.784 57.306 58.100 -0.018 0.000 1.058 139 Y CB 2.025 40.492 38.460 0.011 0.000 1.220 139 Y HN 0.415 nan 8.280 nan 0.000 0.455 140 R N 3.325 123.876 120.500 0.085 0.000 2.437 140 R HA 0.692 5.032 4.340 -0.000 0.000 0.310 140 R C -2.035 174.269 176.300 0.006 0.000 0.955 140 R CA -0.681 55.424 56.100 0.009 0.000 0.851 140 R CB 0.667 30.946 30.300 -0.034 0.000 1.161 140 R HN 0.744 nan 8.270 nan 0.000 0.446 141 I N 3.674 124.227 120.570 -0.028 0.000 2.389 141 I HA 0.240 4.410 4.170 -0.000 0.000 0.288 141 I C 0.471 176.540 176.117 -0.081 0.000 0.999 141 I CA -0.369 60.904 61.300 -0.045 0.000 1.129 141 I CB 2.081 40.072 38.000 -0.015 0.000 1.288 141 I HN 0.645 nan 8.210 nan 0.000 0.444 142 T N 1.341 115.814 114.554 -0.135 0.000 2.936 142 T HA 0.316 4.665 4.350 -0.000 0.000 0.282 142 T C 1.249 175.818 174.700 -0.218 0.000 1.003 142 T CA -0.424 61.561 62.100 -0.192 0.000 1.005 142 T CB 0.596 69.247 68.868 -0.361 0.000 1.097 142 T HN 0.605 nan 8.240 nan 0.000 0.532 143 Y N 0.538 120.807 120.300 -0.051 0.000 2.348 143 Y HA -0.141 4.409 4.550 -0.000 0.000 0.285 143 Y C 1.638 177.450 175.900 -0.145 0.000 1.173 143 Y CA 1.553 59.644 58.100 -0.015 0.000 1.263 143 Y CB -0.942 37.550 38.460 0.055 0.000 0.974 143 Y HN 0.682 nan 8.280 nan 0.000 0.547 144 D N -0.999 118.961 120.400 -0.733 0.000 2.369 144 D HA 0.181 4.821 4.640 -0.000 0.000 0.211 144 D C 1.720 177.752 176.300 -0.446 0.000 1.077 144 D CA 0.587 54.040 54.000 -0.911 0.000 0.842 144 D CB 0.191 40.181 40.800 -1.350 0.000 0.947 144 D HN 0.535 nan 8.370 nan 0.000 0.509 145 G N -0.004 108.619 108.800 -0.294 0.000 2.163 145 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.213 145 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.213 145 G C 0.090 174.891 174.900 -0.164 0.000 0.991 145 G CA 0.062 45.064 45.100 -0.163 0.000 0.653 145 G HN 0.346 nan 8.290 nan 0.000 0.518 146 S N 0.133 115.694 115.700 -0.233 0.000 2.548 146 S HA 0.609 5.079 4.470 -0.000 0.000 0.277 146 S C 0.182 174.709 174.600 -0.122 0.000 1.315 146 S CA -0.024 58.068 58.200 -0.180 0.000 1.050 146 S CB 1.613 64.678 63.200 -0.225 0.000 0.918 146 S HN 0.713 nan 8.310 nan 0.000 0.497 147 I N 2.478 123.005 120.570 -0.072 0.000 2.465 147 I HA 0.713 4.882 4.170 -0.000 0.000 0.291 147 I C -0.720 175.396 176.117 -0.002 0.000 1.014 147 I CA -0.728 60.561 61.300 -0.017 0.000 1.093 147 I CB 1.191 39.192 38.000 0.001 0.000 1.267 147 I HN 0.661 nan 8.210 nan 0.000 0.431 148 A N 5.440 128.269 122.820 0.015 0.000 2.356 148 A HA 0.446 4.766 4.320 -0.000 0.000 0.310 148 A C -1.317 176.256 177.584 -0.019 0.000 1.075 148 A CA -0.584 51.443 52.037 -0.018 0.000 0.746 148 A CB 1.230 20.193 19.000 -0.061 0.000 1.221 148 A HN 0.692 nan 8.150 nan 0.000 0.443 149 D N 2.315 122.675 120.400 -0.066 0.000 2.380 149 D HA 0.258 4.898 4.640 -0.000 0.000 0.230 149 D C -0.518 175.624 176.300 -0.263 0.000 1.154 149 D CA 0.135 54.006 54.000 -0.214 0.000 0.859 149 D CB 0.666 41.375 40.800 -0.151 0.000 1.045 149 D HN 0.393 nan 8.370 nan 0.000 0.495 150 E N 4.470 124.476 120.200 -0.324 0.000 2.175 150 E HA 0.210 4.560 4.350 -0.000 0.000 0.278 150 E C -1.593 174.765 176.600 -0.403 0.000 0.969 150 E CA -1.764 54.426 56.400 -0.350 0.000 0.796 150 E CB 1.909 31.407 29.700 -0.335 0.000 1.104 150 E HN 0.381 nan 8.360 nan 0.000 0.395 151 P HA 0.037 nan 4.420 nan 0.000 0.239 151 P C 0.435 177.420 177.300 -0.525 0.000 1.188 151 P CA 0.971 63.759 63.100 -0.520 0.000 0.794 151 P CB 0.578 31.901 31.700 -0.629 0.000 0.937 152 H N -1.388 117.443 119.070 -0.398 0.000 2.408 152 H HA 0.279 4.835 4.556 -0.000 0.000 0.271 152 H C 0.386 175.424 175.328 -0.483 0.000 0.957 152 H CA -0.095 55.661 56.048 -0.487 0.000 1.170 152 H CB 0.376 29.775 29.762 -0.605 0.000 1.458 152 H HN 0.080 nan 8.280 nan 0.000 0.491 153 F N -1.044 118.744 119.950 -0.270 0.000 2.686 153 F HA 0.676 5.203 4.527 -0.000 0.000 0.311 153 F C -1.776 173.937 175.800 -0.145 0.000 1.128 153 F CA -1.471 56.390 58.000 -0.232 0.000 0.946 153 F CB 1.226 40.062 39.000 -0.273 0.000 1.336 153 F HN -0.313 nan 8.300 nan 0.000 0.457 154 V N 1.897 121.888 119.914 0.128 0.000 2.709 154 V HA 0.715 4.835 4.120 -0.000 0.000 0.308 154 V C -1.109 175.070 176.094 0.141 0.000 1.062 154 V CA -0.814 61.529 62.300 0.072 0.000 0.901 154 V CB 1.950 33.778 31.823 0.008 0.000 1.003 154 V HN 0.799 nan 8.190 nan 0.000 0.425 155 V N 5.681 125.671 119.914 0.126 0.000 2.487 155 V HA 0.630 4.750 4.120 -0.000 0.000 0.298 155 V C -0.321 175.799 176.094 0.044 0.000 1.028 155 V CA -0.352 62.001 62.300 0.089 0.000 0.860 155 V CB 1.750 33.633 31.823 0.101 0.000 0.991 155 V HN 0.878 nan 8.190 nan 0.000 0.427 156 M N 2.911 122.523 119.600 0.019 0.000 2.518 156 M HA 0.794 5.273 4.480 -0.000 0.000 0.300 156 M C 0.261 176.562 176.300 0.001 0.000 1.175 156 M CA -0.296 55.003 55.300 -0.001 0.000 0.890 156 M CB 2.424 34.996 32.600 -0.046 0.000 1.710 156 M HN 0.939 nan 8.290 nan 0.000 0.453 157 G N 0.966 109.774 108.800 0.014 0.000 2.731 157 G HA2 0.298 4.257 3.960 -0.000 0.000 0.686 157 G HA3 0.298 4.257 3.960 -0.000 0.000 0.686 157 G C 0.122 175.038 174.900 0.027 0.000 1.395 157 G CA -0.131 44.984 45.100 0.024 0.000 0.870 157 G HN 1.641 nan 8.290 nan 0.000 0.591 158 G N -0.228 108.591 108.800 0.032 0.000 2.547 158 G HA2 0.273 4.233 3.960 -0.000 0.000 0.271 158 G HA3 0.273 4.233 3.960 -0.000 0.000 0.271 158 G C 0.707 175.622 174.900 0.026 0.000 1.209 158 G CA 1.333 46.450 45.100 0.027 0.000 0.959 158 G HN 2.867 nan 8.290 nan 0.000 0.563 159 T N -1.852 112.715 114.554 0.021 0.000 2.910 159 T HA 0.560 4.909 4.350 -0.000 0.000 0.323 159 T C 1.546 176.259 174.700 0.021 0.000 1.091 159 T CA 0.830 62.942 62.100 0.021 0.000 0.960 159 T CB 0.886 69.763 68.868 0.016 0.000 1.024 159 T HN 1.598 nan 8.240 nan 0.000 0.509 160 T N 0.937 115.507 114.554 0.027 0.000 2.857 160 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 160 T C 1.516 176.235 174.700 0.031 0.000 1.048 160 T CA 0.799 62.918 62.100 0.031 0.000 1.139 160 T CB -0.387 68.505 68.868 0.041 0.000 0.874 160 T HN 0.520 nan 8.240 nan 0.000 0.455 161 E N 2.406 122.624 120.200 0.030 0.000 2.070 161 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 161 E C -0.231 176.380 176.600 0.018 0.000 1.004 161 E CA 2.027 58.445 56.400 0.029 0.000 0.805 161 E CB -1.003 28.713 29.700 0.026 0.000 0.744 161 E HN 0.535 nan 8.360 nan 0.000 0.451 162 P HA -0.094 nan 4.420 nan 0.000 0.221 162 P C 1.158 178.449 177.300 -0.016 0.000 1.150 162 P CA 1.192 64.292 63.100 -0.001 0.000 0.800 162 P CB 0.078 31.777 31.700 -0.001 0.000 0.787 163 I N -0.123 120.438 120.570 -0.016 0.000 2.406 163 I HA -0.111 4.059 4.170 -0.000 0.000 0.249 163 I C 2.609 178.683 176.117 -0.073 0.000 1.122 163 I CA 1.116 62.393 61.300 -0.040 0.000 1.431 163 I CB -0.785 37.202 38.000 -0.023 0.000 1.087 163 I HN -0.111 nan 8.210 nan 0.000 0.424 164 A N 1.197 124.005 122.820 -0.020 0.000 1.898 164 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 164 A C 2.011 179.587 177.584 -0.014 0.000 1.181 164 A CA 1.948 53.997 52.037 0.020 0.000 0.620 164 A CB -0.932 18.142 19.000 0.124 0.000 0.819 164 A HN 0.463 nan 8.150 nan 0.000 0.442 165 N N 0.046 118.744 118.700 -0.002 0.000 2.216 165 N HA -0.003 4.737 4.740 -0.000 0.000 0.183 165 N C 1.853 177.339 175.510 -0.040 0.000 1.017 165 N CA 0.897 53.948 53.050 0.002 0.000 0.861 165 N CB -0.213 38.280 38.487 0.010 0.000 0.986 165 N HN 0.477 nan 8.380 nan 0.000 0.428 166 A N 0.761 123.539 122.820 -0.069 0.000 2.015 166 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 166 A C 2.051 179.552 177.584 -0.138 0.000 1.163 166 A CA 0.931 52.918 52.037 -0.083 0.000 0.646 166 A CB -0.411 18.545 19.000 -0.074 0.000 0.806 166 A HN 0.192 nan 8.150 nan 0.000 0.448 167 L N -1.274 119.791 121.223 -0.264 0.000 2.127 167 L HA -0.064 4.276 4.340 -0.000 0.000 0.203 167 L C 2.466 179.135 176.870 -0.335 0.000 1.080 167 L CA 1.041 55.602 54.840 -0.467 0.000 0.768 167 L CB -0.301 41.099 42.059 -1.098 0.000 0.924 167 L HN 0.294 nan 8.230 nan 0.000 0.444 168 K N 0.158 120.450 120.400 -0.179 0.000 2.113 168 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 168 K C 1.840 178.488 176.600 0.079 0.000 1.047 168 K CA 1.706 58.057 56.287 0.107 0.000 0.928 168 K CB 0.007 32.597 32.500 0.151 0.000 0.716 168 K HN 0.408 nan 8.250 nan 0.000 0.446 169 E N -0.574 119.635 120.200 0.014 0.000 2.216 169 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 169 E C 1.601 178.197 176.600 -0.006 0.000 0.973 169 E CA 1.043 57.448 56.400 0.009 0.000 0.851 169 E CB 0.376 30.074 29.700 -0.004 0.000 0.804 169 E HN 0.239 nan 8.360 nan 0.000 0.477 170 S N -0.375 115.310 115.700 -0.024 0.000 2.540 170 S HA 0.028 4.498 4.470 -0.000 0.000 0.218 170 S C 0.180 174.764 174.600 -0.027 0.000 0.977 170 S CA -0.590 57.589 58.200 -0.035 0.000 0.918 170 S CB -0.179 62.991 63.200 -0.049 0.000 0.806 170 S HN 0.205 nan 8.310 nan 0.000 0.496 171 Y N 2.887 123.124 120.300 -0.104 0.000 2.359 171 Y HA 0.562 5.112 4.550 -0.000 0.000 0.334 171 Y C -0.098 175.763 175.900 -0.065 0.000 1.058 171 Y CA -0.961 57.090 58.100 -0.082 0.000 1.244 171 Y CB 0.474 38.904 38.460 -0.049 0.000 1.187 171 Y HN 0.304 nan 8.280 nan 0.000 0.510 172 A N 6.402 128.678 122.820 -0.907 0.000 2.330 172 A HA 0.438 4.758 4.320 -0.000 0.000 0.313 172 A C -0.767 176.264 177.584 -0.922 0.000 1.124 172 A CA -0.911 50.704 52.037 -0.703 0.000 0.774 172 A CB 0.584 19.381 19.000 -0.339 0.000 1.198 172 A HN 0.833 nan 8.150 nan 0.000 0.465 173 E N 1.649 121.483 120.200 -0.610 0.000 2.373 173 E HA 0.122 4.472 4.350 -0.000 0.000 0.267 173 E C -0.178 176.338 176.600 -0.139 0.000 1.032 173 E CA -0.189 56.052 56.400 -0.265 0.000 0.889 173 E CB 0.289 29.956 29.700 -0.055 0.000 0.984 173 E HN 0.747 nan 8.360 nan 0.000 0.425 174 N N -0.308 118.370 118.700 -0.037 0.000 2.776 174 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 174 N C -0.519 174.988 175.510 -0.004 0.000 1.111 174 N CA 0.131 53.174 53.050 -0.012 0.000 0.711 174 N CB -0.827 37.648 38.487 -0.020 0.000 1.065 174 N HN 0.546 nan 8.380 nan 0.000 0.556 175 A N 0.811 123.630 122.820 -0.001 0.000 2.386 175 A HA 0.481 4.801 4.320 -0.000 0.000 0.246 175 A C 1.047 178.697 177.584 0.110 0.000 1.089 175 A CA 0.399 52.441 52.037 0.009 0.000 0.790 175 A CB 0.432 19.413 19.000 -0.030 0.000 1.042 175 A HN 0.455 nan 8.150 nan 0.000 0.497 176 S N 0.124 115.864 115.700 0.067 0.000 2.652 176 S HA 0.303 4.773 4.470 -0.000 0.000 0.267 176 S C 1.070 175.710 174.600 0.066 0.000 1.201 176 S CA 0.091 58.354 58.200 0.105 0.000 0.996 176 S CB 0.301 63.525 63.200 0.041 0.000 1.054 176 S HN 1.123 nan 8.310 nan 0.000 0.561 177 L N 0.989 122.222 121.223 0.017 0.000 2.027 177 L HA 0.013 4.353 4.340 -0.000 0.000 0.206 177 L C 2.509 179.256 176.870 -0.205 0.000 1.074 177 L CA 2.405 57.087 54.840 -0.264 0.000 0.745 177 L CB -1.837 40.139 42.059 -0.138 0.000 0.898 177 L HN 0.942 nan 8.230 nan 0.000 0.433 178 T N -0.581 113.915 114.554 -0.097 0.000 2.720 178 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 178 T C 1.616 176.272 174.700 -0.074 0.000 1.037 178 T CA 1.649 63.704 62.100 -0.075 0.000 1.144 178 T CB -0.412 68.431 68.868 -0.042 0.000 0.864 178 T HN 0.455 nan 8.240 nan 0.000 0.444 179 D N 1.110 121.471 120.400 -0.064 0.000 2.097 179 D HA -0.001 4.638 4.640 -0.000 0.000 0.197 179 D C 2.498 178.756 176.300 -0.070 0.000 0.984 179 D CA 1.200 55.165 54.000 -0.058 0.000 0.826 179 D CB -0.134 40.638 40.800 -0.047 0.000 0.973 179 D HN 0.395 nan 8.370 nan 0.000 0.460 180 A N 1.228 123.993 122.820 -0.091 0.000 1.902 180 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 180 A C 2.161 179.684 177.584 -0.102 0.000 1.181 180 A CA 0.895 52.879 52.037 -0.089 0.000 0.623 180 A CB -0.660 18.249 19.000 -0.152 0.000 0.818 180 A HN 0.200 nan 8.150 nan 0.000 0.443 181 L N -0.048 121.091 121.223 -0.140 0.000 2.017 181 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 181 L C 2.470 179.300 176.870 -0.067 0.000 1.073 181 L CA 2.049 56.824 54.840 -0.108 0.000 0.745 181 L CB -0.617 41.374 42.059 -0.113 0.000 0.894 181 L HN 0.360 nan 8.230 nan 0.000 0.432 182 R N -0.657 119.806 120.500 -0.061 0.000 2.081 182 R HA -0.097 4.242 4.340 -0.000 0.000 0.235 182 R C 2.306 178.580 176.300 -0.044 0.000 1.131 182 R CA 1.789 57.861 56.100 -0.047 0.000 0.960 182 R CB -0.484 29.790 30.300 -0.043 0.000 0.856 182 R HN 0.407 nan 8.270 nan 0.000 0.436 183 I N 0.494 121.036 120.570 -0.046 0.000 2.286 183 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 183 I C 2.516 178.606 176.117 -0.046 0.000 1.115 183 I CA 1.218 62.493 61.300 -0.043 0.000 1.392 183 I CB -0.293 37.688 38.000 -0.031 0.000 1.065 183 I HN 0.209 nan 8.210 nan 0.000 0.418 184 A N 0.194 122.989 122.820 -0.041 0.000 1.898 184 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 184 A C 2.363 179.925 177.584 -0.037 0.000 1.183 184 A CA 1.124 53.136 52.037 -0.041 0.000 0.622 184 A CB -0.763 18.218 19.000 -0.032 0.000 0.824 184 A HN 0.203 nan 8.150 nan 0.000 0.444 185 V N 0.062 119.957 119.914 -0.033 0.000 2.515 185 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 185 V C 2.973 179.051 176.094 -0.027 0.000 1.058 185 V CA 1.749 64.034 62.300 -0.025 0.000 1.064 185 V CB -1.172 30.637 31.823 -0.024 0.000 0.675 185 V HN 0.597 nan 8.190 nan 0.000 0.461 186 A N 0.314 123.114 122.820 -0.034 0.000 1.855 186 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 186 A C 2.441 180.001 177.584 -0.040 0.000 1.191 186 A CA 1.909 53.925 52.037 -0.035 0.000 0.613 186 A CB -0.901 18.076 19.000 -0.038 0.000 0.829 186 A HN 0.549 nan 8.150 nan 0.000 0.442 187 A N -0.605 122.182 122.820 -0.055 0.000 2.019 187 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 187 A C 2.145 179.698 177.584 -0.051 0.000 1.164 187 A CA 1.432 53.427 52.037 -0.070 0.000 0.644 187 A CB -0.553 18.379 19.000 -0.113 0.000 0.805 187 A HN 0.479 nan 8.150 nan 0.000 0.449 188 L N -1.004 120.197 121.223 -0.037 0.000 2.141 188 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 188 L C 2.556 179.417 176.870 -0.014 0.000 1.094 188 L CA 0.583 55.410 54.840 -0.021 0.000 0.763 188 L CB -0.335 41.717 42.059 -0.011 0.000 0.908 188 L HN 0.281 nan 8.230 nan 0.000 0.437 189 R N 0.399 120.889 120.500 -0.016 0.000 2.211 189 R HA -0.085 4.255 4.340 -0.000 0.000 0.240 189 R C 1.001 177.295 176.300 -0.010 0.000 1.144 189 R CA 0.896 56.989 56.100 -0.012 0.000 0.992 189 R CB -1.058 29.233 30.300 -0.014 0.000 0.869 189 R HN 0.313 nan 8.270 nan 0.000 0.462 205 V N 0.859 120.773 119.914 0.000 0.000 2.374 205 V HA 0.395 4.515 4.120 -0.000 0.000 0.241 205 V C 2.633 178.729 176.094 0.004 0.000 1.034 205 V CA 2.261 64.561 62.300 0.001 0.000 1.037 205 V CB -0.290 31.533 31.823 -0.001 0.000 0.682 205 V HN 1.066 nan 8.190 nan 0.000 0.463 206 A N 0.372 123.195 122.820 0.005 0.000 2.423 206 A HA 0.273 4.593 4.320 -0.000 0.000 0.246 206 A C 1.730 179.319 177.584 0.009 0.000 1.278 206 A CA 0.678 52.719 52.037 0.007 0.000 0.903 206 A CB -0.189 18.814 19.000 0.005 0.000 0.997 206 A HN 0.569 nan 8.150 nan 0.000 0.510 207 S N -0.961 114.745 115.700 0.010 0.000 2.593 207 S HA 0.521 4.991 4.470 -0.000 0.000 0.236 207 S C 0.097 174.709 174.600 0.019 0.000 0.991 207 S CA -0.331 57.877 58.200 0.013 0.000 0.963 207 S CB -0.280 62.926 63.200 0.010 0.000 0.865 207 S HN 0.284 nan 8.310 nan 0.000 0.488 208 L N 1.136 122.371 121.223 0.020 0.000 2.319 208 L HA 0.623 4.963 4.340 -0.000 0.000 0.267 208 L C -0.411 176.481 176.870 0.037 0.000 1.011 208 L CA -0.546 54.310 54.840 0.027 0.000 0.818 208 L CB 2.228 44.298 42.059 0.019 0.000 1.316 208 L HN 0.221 nan 8.230 nan 0.000 0.432 209 E N 1.489 121.718 120.200 0.050 0.000 2.220 209 E HA 0.519 4.869 4.350 -0.000 0.000 0.256 209 E C -1.819 174.824 176.600 0.073 0.000 0.881 209 E CA -0.430 56.010 56.400 0.066 0.000 0.766 209 E CB 2.131 31.883 29.700 0.087 0.000 1.187 209 E HN 0.256 nan 8.360 nan 0.000 0.419 210 V N 2.287 122.237 119.914 0.059 0.000 2.735 210 V HA 0.911 5.031 4.120 -0.000 0.000 0.310 210 V C -0.512 175.600 176.094 0.030 0.000 1.061 210 V CA -0.516 61.816 62.300 0.054 0.000 0.913 210 V CB 1.646 33.478 31.823 0.015 0.000 1.005 210 V HN 0.794 nan 8.190 nan 0.000 0.428 211 A N 3.217 126.068 122.820 0.053 0.000 2.608 211 A HA 0.944 5.264 4.320 -0.000 0.000 0.292 211 A C -1.165 176.440 177.584 0.035 0.000 1.066 211 A CA -0.306 51.682 52.037 -0.081 0.000 0.676 211 A CB 2.045 20.859 19.000 -0.309 0.000 1.277 211 A HN 1.713 nan 8.150 nan 0.000 0.413 212 V N -1.491 118.366 119.914 -0.094 0.000 3.040 212 V HA 0.800 4.920 4.120 -0.000 0.000 0.312 212 V C -0.762 175.372 176.094 0.067 0.000 1.115 212 V CA -0.860 61.474 62.300 0.056 0.000 0.998 212 V CB 1.859 33.750 31.823 0.114 0.000 1.042 212 V HN 0.822 nan 8.190 nan 0.000 0.433 213 L N 2.446 123.778 121.223 0.181 0.000 2.321 213 L HA 0.440 4.780 4.340 -0.000 0.000 0.272 213 L C -0.464 176.481 176.870 0.125 0.000 1.050 213 L CA -0.199 54.770 54.840 0.214 0.000 0.893 213 L CB 0.792 43.008 42.059 0.262 0.000 1.272 213 L HN 0.822 nan 8.230 nan 0.000 0.435 214 D N 2.522 122.988 120.400 0.110 0.000 2.374 214 D HA 0.156 4.796 4.640 -0.000 0.000 0.240 214 D C 1.038 177.377 176.300 0.065 0.000 1.229 214 D CA -0.046 54.002 54.000 0.082 0.000 0.895 214 D CB 1.772 42.626 40.800 0.089 0.000 1.046 214 D HN 0.523 nan 8.370 nan 0.000 0.498 215 A N 4.165 126.998 122.820 0.021 0.000 2.225 215 A HA -0.181 4.138 4.320 -0.000 0.000 0.215 215 A C 1.808 179.464 177.584 0.121 0.000 1.164 215 A CA 0.810 52.874 52.037 0.044 0.000 0.710 215 A CB -0.386 18.605 19.000 -0.016 0.000 0.780 215 A HN 0.594 nan 8.150 nan 0.000 0.473 216 N N -0.600 118.175 118.700 0.125 0.000 2.336 216 N HA 0.012 4.752 4.740 -0.000 0.000 0.189 216 N C 0.431 176.075 175.510 0.223 0.000 1.113 216 N CA -0.031 53.151 53.050 0.220 0.000 0.858 216 N CB 0.073 38.646 38.487 0.144 0.000 0.970 216 N HN 0.137 nan 8.380 nan 0.000 0.471 217 R N 0.596 121.169 120.500 0.122 0.000 2.490 217 R HA 0.164 4.504 4.340 -0.000 0.000 0.280 217 R C -1.605 174.636 176.300 -0.098 0.000 1.077 217 R CA -1.550 54.555 56.100 0.008 0.000 1.065 217 R CB 0.476 30.795 30.300 0.031 0.000 1.003 217 R HN 0.124 nan 8.270 nan 0.000 0.470 218 P HA -0.063 nan 4.420 nan 0.000 0.215 218 P C 0.885 178.113 177.300 -0.121 0.000 1.157 218 P CA 1.401 64.232 63.100 -0.448 0.000 0.863 218 P CB 0.365 31.828 31.700 -0.394 0.000 0.787 219 R N -1.852 118.613 120.500 -0.059 0.000 2.411 219 R HA 0.227 4.567 4.340 -0.000 0.000 0.176 219 R C 0.350 176.657 176.300 0.011 0.000 1.072 219 R CA -0.055 56.046 56.100 0.002 0.000 1.132 219 R CB 0.496 30.790 30.300 -0.011 0.000 1.203 219 R HN -0.121 nan 8.270 nan 0.000 0.537 220 R N 0.974 121.479 120.500 0.008 0.000 2.220 220 R HA 0.280 4.620 4.340 -0.000 0.000 0.340 220 R C 0.325 176.678 176.300 0.088 0.000 1.076 220 R CA 0.162 56.287 56.100 0.042 0.000 0.920 220 R CB 1.576 31.899 30.300 0.039 0.000 1.062 220 R HN 0.354 nan 8.270 nan 0.000 0.469 221 A N 4.346 127.238 122.820 0.120 0.000 2.014 221 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 221 A C 0.563 178.268 177.584 0.202 0.000 1.163 221 A CA 0.392 52.514 52.037 0.142 0.000 0.652 221 A CB -0.044 19.038 19.000 0.135 0.000 0.808 221 A HN 0.627 nan 8.150 nan 0.000 0.449 222 F N 1.290 121.302 119.950 0.103 0.000 2.541 222 F HA 0.390 4.917 4.527 -0.000 0.000 0.378 222 F C 0.734 176.596 175.800 0.103 0.000 1.068 222 F CA 0.217 58.295 58.000 0.130 0.000 1.199 222 F CB 0.284 39.357 39.000 0.121 0.000 1.091 222 F HN 0.051 nan 8.300 nan 0.000 0.555 223 R N 6.128 126.407 120.500 -0.369 0.000 2.533 223 R HA 0.349 4.689 4.340 -0.000 0.000 0.288 223 R C -0.909 175.157 176.300 -0.390 0.000 1.039 223 R CA -0.939 55.026 56.100 -0.225 0.000 0.909 223 R CB 1.612 31.866 30.300 -0.078 0.000 1.195 223 R HN 0.723 nan 8.270 nan 0.000 0.438 224 R N 3.563 123.934 120.500 -0.215 0.000 2.357 224 R HA 0.385 4.725 4.340 -0.000 0.000 0.296 224 R C -0.169 176.094 176.300 -0.062 0.000 1.052 224 R CA -0.242 55.776 56.100 -0.137 0.000 0.988 224 R CB 0.962 31.269 30.300 0.011 0.000 1.025 224 R HN 0.448 nan 8.270 nan 0.000 0.469 225 I N 3.551 124.090 120.570 -0.051 0.000 2.337 225 I HA 0.169 4.339 4.170 -0.000 0.000 0.285 225 I C 0.364 176.477 176.117 -0.007 0.000 1.041 225 I CA -0.266 61.018 61.300 -0.027 0.000 1.199 225 I CB 1.216 39.194 38.000 -0.036 0.000 1.370 225 I HN 0.679 nan 8.210 nan 0.000 0.470 226 T N 1.332 115.888 114.554 0.002 0.000 2.883 226 T HA 0.806 5.156 4.350 -0.000 0.000 0.284 226 T C 0.820 175.525 174.700 0.007 0.000 1.041 226 T CA -0.091 62.015 62.100 0.011 0.000 1.007 226 T CB 1.657 70.537 68.868 0.021 0.000 1.220 226 T HN 0.754 nan 8.240 nan 0.000 0.552 227 G N 1.572 110.378 108.800 0.009 0.000 2.661 227 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.327 227 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.327 227 G C 1.341 176.243 174.900 0.003 0.000 1.320 227 G CA 2.238 47.342 45.100 0.007 0.000 0.997 227 G HN 1.949 nan 8.290 nan 0.000 0.543 228 S N 0.162 115.864 115.700 0.003 0.000 2.399 228 S HA 0.120 4.590 4.470 -0.000 0.000 0.231 228 S C 2.632 177.232 174.600 -0.001 0.000 1.022 228 S CA 2.240 60.441 58.200 0.001 0.000 0.983 228 S CB -0.614 62.588 63.200 0.002 0.000 0.803 228 S HN 1.933 nan 8.310 nan 0.000 0.480 229 A N 1.321 124.140 122.820 -0.001 0.000 2.015 229 A HA 0.197 4.517 4.320 -0.000 0.000 0.219 229 A C 2.133 179.712 177.584 -0.008 0.000 1.163 229 A CA 1.217 53.252 52.037 -0.003 0.000 0.646 229 A CB -0.603 18.397 19.000 -0.001 0.000 0.806 229 A HN 0.490 nan 8.150 nan 0.000 0.448 230 L N -0.846 120.372 121.223 -0.008 0.000 2.240 230 L HA 0.000 4.340 4.340 -0.000 0.000 0.211 230 L C 2.258 179.121 176.870 -0.013 0.000 1.106 230 L CA 2.118 56.951 54.840 -0.012 0.000 0.793 230 L CB -0.519 41.536 42.059 -0.008 0.000 0.927 230 L HN 0.454 nan 8.230 nan 0.000 0.446 231 Q N -0.209 119.586 119.800 -0.008 0.000 2.046 231 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 231 Q C 2.187 178.181 176.000 -0.010 0.000 0.975 231 Q CA 1.825 57.623 55.803 -0.008 0.000 0.836 231 Q CB -0.309 28.426 28.738 -0.005 0.000 0.896 231 Q HN 0.571 nan 8.270 nan 0.000 0.428 232 A N -0.498 122.316 122.820 -0.009 0.000 2.125 232 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 232 A C 1.373 178.949 177.584 -0.014 0.000 1.156 232 A CA 1.011 53.042 52.037 -0.009 0.000 0.671 232 A CB -0.227 18.769 19.000 -0.006 0.000 0.794 232 A HN 0.389 nan 8.150 nan 0.000 0.459 233 L N -1.464 119.747 121.223 -0.019 0.000 2.628 233 L HA 0.476 4.816 4.340 -0.000 0.000 0.229 233 L C 0.262 177.114 176.870 -0.030 0.000 1.137 233 L CA 0.710 55.533 54.840 -0.028 0.000 0.909 233 L CB -0.150 41.886 42.059 -0.038 0.000 1.137 233 L HN 0.325 nan 8.230 nan 0.000 0.470 234 L N 0.000 121.209 121.223 -0.023 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 234 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502