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 3krd_1_D 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 XXXXXXXVAS 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 0.000 174.603 174.600 0.006 0.000 1.055 8 S CA 0.000 58.203 58.200 0.005 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.155 nan 4.420 nan 0.000 0.217 9 P C 1.222 178.535 177.300 0.021 0.000 1.151 9 P CA 1.382 64.488 63.100 0.011 0.000 0.849 9 P CB 0.149 31.857 31.700 0.014 0.000 0.787 10 E N -0.983 119.231 120.200 0.024 0.000 2.107 10 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 10 E C 2.114 178.734 176.600 0.034 0.000 0.982 10 E CA 0.797 57.217 56.400 0.033 0.000 0.809 10 E CB -0.249 29.468 29.700 0.029 0.000 0.756 10 E HN 0.213 nan 8.360 nan 0.000 0.459 11 Q N 1.182 120.996 119.800 0.022 0.000 2.020 11 Q HA -0.073 4.266 4.340 -0.000 0.000 0.198 11 Q C 2.036 178.046 176.000 0.017 0.000 0.974 11 Q CA 1.857 57.672 55.803 0.020 0.000 0.829 11 Q CB -0.460 28.285 28.738 0.012 0.000 0.894 11 Q HN 0.209 nan 8.270 nan 0.000 0.433 12 A N 0.439 123.261 122.820 0.004 0.000 1.873 12 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 12 A C 2.185 179.761 177.584 -0.013 0.000 1.193 12 A CA 2.281 54.308 52.037 -0.017 0.000 0.629 12 A CB -0.888 18.092 19.000 -0.033 0.000 0.826 12 A HN 0.568 nan 8.150 nan 0.000 0.447 13 M N -0.503 119.107 119.600 0.017 0.000 2.089 13 M HA -0.229 4.251 4.480 -0.000 0.000 0.257 13 M C 2.157 178.543 176.300 0.145 0.000 1.071 13 M CA 2.420 57.771 55.300 0.084 0.000 1.096 13 M CB -0.296 32.375 32.600 0.118 0.000 1.330 13 M HN 0.474 nan 8.290 nan 0.000 0.403 14 R N -0.467 120.092 120.500 0.099 0.000 2.066 14 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 14 R C 2.117 178.466 176.300 0.081 0.000 1.131 14 R CA 1.933 58.093 56.100 0.100 0.000 0.955 14 R CB -0.286 30.054 30.300 0.066 0.000 0.851 14 R HN 0.541 nan 8.270 nan 0.000 0.432 15 E N -0.042 120.183 120.200 0.043 0.000 2.031 15 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 15 E C 2.207 178.816 176.600 0.015 0.000 0.994 15 E CA 1.387 57.799 56.400 0.020 0.000 0.800 15 E CB 0.017 29.718 29.700 0.001 0.000 0.752 15 E HN 0.327 nan 8.360 nan 0.000 0.447 16 R N 0.329 120.826 120.500 -0.005 0.000 2.083 16 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 16 R C 2.642 178.998 176.300 0.092 0.000 1.137 16 R CA 1.465 57.540 56.100 -0.041 0.000 0.951 16 R CB -0.573 29.573 30.300 -0.258 0.000 0.851 16 R HN 0.039 nan 8.270 nan 0.000 0.434 17 S N 0.529 116.387 115.700 0.264 0.000 2.370 17 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 17 S C 1.908 176.516 174.600 0.012 0.000 1.033 17 S CA 1.689 60.091 58.200 0.338 0.000 1.011 17 S CB -0.097 63.364 63.200 0.433 0.000 0.852 17 S HN 0.263 nan 8.310 nan 0.000 0.457 18 E N 1.277 121.497 120.200 0.034 0.000 2.028 18 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 18 E C 2.041 178.606 176.600 -0.059 0.000 0.988 18 E CA 1.389 57.785 56.400 -0.007 0.000 0.799 18 E CB -0.795 28.914 29.700 0.016 0.000 0.755 18 E HN 0.564 nan 8.360 nan 0.000 0.447 19 L N -0.276 120.919 121.223 -0.047 0.000 2.051 19 L HA -0.272 4.068 4.340 -0.000 0.000 0.214 19 L C 2.192 179.002 176.870 -0.100 0.000 1.076 19 L CA 1.953 56.761 54.840 -0.054 0.000 0.758 19 L CB -0.406 41.632 42.059 -0.035 0.000 0.890 19 L HN 0.279 nan 8.230 nan 0.000 0.433 20 A N -0.429 122.271 122.820 -0.200 0.000 1.854 20 A HA -0.218 4.102 4.320 -0.000 0.000 0.214 20 A C 2.410 179.777 177.584 -0.362 0.000 1.192 20 A CA 1.509 53.335 52.037 -0.351 0.000 0.611 20 A CB -0.648 17.891 19.000 -0.767 0.000 0.832 20 A HN 0.445 nan 8.150 nan 0.000 0.442 21 R N -0.052 120.200 120.500 -0.414 0.000 2.091 21 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 21 R C 2.174 178.440 176.300 -0.057 0.000 1.136 21 R CA 1.908 57.916 56.100 -0.154 0.000 0.959 21 R CB -0.243 30.035 30.300 -0.037 0.000 0.856 21 R HN 0.544 nan 8.270 nan 0.000 0.437 22 K N -1.069 119.296 120.400 -0.057 0.000 2.032 22 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 22 K C 2.090 178.682 176.600 -0.014 0.000 1.048 22 K CA 1.448 57.721 56.287 -0.023 0.000 0.927 22 K CB -0.377 32.110 32.500 -0.021 0.000 0.712 22 K HN 0.315 nan 8.250 nan 0.000 0.441 23 G N 1.620 110.405 108.800 -0.025 0.000 2.440 23 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 23 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 23 G C 1.510 176.423 174.900 0.022 0.000 1.154 23 G CA 0.863 45.962 45.100 -0.002 0.000 0.767 23 G HN 0.169 nan 8.290 nan 0.000 0.552 24 I N 1.300 121.884 120.570 0.022 0.000 2.394 24 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 24 I C 3.251 179.395 176.117 0.045 0.000 1.136 24 I CA 0.790 62.121 61.300 0.052 0.000 1.425 24 I CB -0.217 37.826 38.000 0.073 0.000 1.079 24 I HN 0.244 nan 8.210 nan 0.000 0.425 25 A N 1.966 124.805 122.820 0.031 0.000 1.877 25 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 25 A C 2.339 179.940 177.584 0.028 0.000 1.186 25 A CA 1.719 53.774 52.037 0.029 0.000 0.620 25 A CB -0.652 18.361 19.000 0.022 0.000 0.822 25 A HN 0.542 nan 8.150 nan 0.000 0.443 26 R N -0.367 120.148 120.500 0.025 0.000 2.339 26 R HA 0.346 4.686 4.340 -0.000 0.000 0.199 26 R C 0.578 176.899 176.300 0.035 0.000 1.018 26 R CA 0.619 56.735 56.100 0.025 0.000 1.036 26 R CB -0.466 29.845 30.300 0.019 0.000 0.899 26 R HN 0.360 nan 8.270 nan 0.000 0.473 27 A N 1.520 124.368 122.820 0.046 0.000 2.282 27 A HA 0.393 4.713 4.320 -0.000 0.000 0.319 27 A C -0.535 177.080 177.584 0.053 0.000 1.121 27 A CA -0.856 51.219 52.037 0.063 0.000 0.836 27 A CB 0.774 19.829 19.000 0.090 0.000 1.146 27 A HN 0.274 nan 8.150 nan 0.000 0.494 28 K N 0.633 121.069 120.400 0.060 0.000 2.336 28 K HA 0.289 4.609 4.320 -0.000 0.000 0.262 28 K C -0.058 176.564 176.600 0.036 0.000 0.992 28 K CA 0.144 56.458 56.287 0.046 0.000 0.927 28 K CB 0.341 32.873 32.500 0.052 0.000 0.956 28 K HN 0.594 nan 8.250 nan 0.000 0.495 29 S N 0.577 116.292 115.700 0.026 0.000 2.616 29 S HA 0.424 4.894 4.470 -0.000 0.000 0.277 29 S C -0.495 174.114 174.600 0.015 0.000 1.234 29 S CA -0.939 57.272 58.200 0.018 0.000 1.028 29 S CB 1.355 64.565 63.200 0.016 0.000 0.988 29 S HN 0.295 nan 8.310 nan 0.000 0.522 30 V N 2.109 122.029 119.914 0.009 0.000 2.789 30 V HA 0.661 4.781 4.120 -0.000 0.000 0.311 30 V C -0.735 175.384 176.094 0.041 0.000 1.073 30 V CA -0.661 61.651 62.300 0.019 0.000 0.921 30 V CB 1.980 33.791 31.823 -0.020 0.000 1.009 30 V HN 0.633 nan 8.190 nan 0.000 0.426 31 V N 2.103 122.059 119.914 0.070 0.000 2.841 31 V HA 0.924 5.044 4.120 -0.000 0.000 0.310 31 V C -0.273 175.885 176.094 0.107 0.000 1.090 31 V CA -0.386 61.959 62.300 0.076 0.000 0.930 31 V CB 2.137 33.978 31.823 0.031 0.000 1.014 31 V HN 1.133 nan 8.190 nan 0.000 0.425 32 A N 5.159 128.033 122.820 0.089 0.000 2.381 32 A HA 0.965 5.285 4.320 -0.000 0.000 0.299 32 A C -1.462 176.132 177.584 0.017 0.000 1.049 32 A CA -0.436 51.579 52.037 -0.037 0.000 0.715 32 A CB 1.312 20.281 19.000 -0.052 0.000 1.222 32 A HN 1.040 nan 8.150 nan 0.000 0.428 33 L N -0.022 121.198 121.223 -0.006 0.000 2.409 33 L HA 0.946 5.286 4.340 -0.000 0.000 0.262 33 L C 0.080 177.043 176.870 0.154 0.000 0.992 33 L CA -1.157 53.782 54.840 0.165 0.000 0.817 33 L CB 1.139 43.373 42.059 0.292 0.000 1.350 33 L HN 0.827 nan 8.230 nan 0.000 0.411 34 A N 1.720 124.682 122.820 0.237 0.000 2.409 34 A HA 0.615 4.935 4.320 -0.000 0.000 0.267 34 A C -0.644 177.118 177.584 0.296 0.000 1.127 34 A CA -0.052 52.106 52.037 0.203 0.000 0.795 34 A CB -0.387 18.704 19.000 0.152 0.000 1.061 34 A HN 0.947 nan 8.150 nan 0.000 0.502 35 Y N -0.450 119.872 120.300 0.038 0.000 2.773 35 Y HA 0.674 5.224 4.550 -0.000 0.000 0.323 35 Y C 1.134 177.036 175.900 0.004 0.000 1.183 35 Y CA -0.511 57.595 58.100 0.009 0.000 1.144 35 Y CB 0.966 39.416 38.460 -0.017 0.000 1.340 35 Y HN 0.562 nan 8.280 nan 0.000 0.531 36 A N 0.555 123.309 122.820 -0.110 0.000 1.940 36 A HA -0.003 4.316 4.320 -0.000 0.000 0.219 36 A C 1.868 179.156 177.584 -0.494 0.000 1.176 36 A CA 1.830 53.744 52.037 -0.205 0.000 0.631 36 A CB -1.666 17.301 19.000 -0.054 0.000 0.814 36 A HN 1.127 nan 8.150 nan 0.000 0.446 37 G N -2.495 105.560 108.800 -1.243 0.000 3.088 37 G HA2 0.441 4.401 3.960 -0.000 0.000 0.212 37 G HA3 0.441 4.401 3.960 -0.000 0.000 0.212 37 G C 0.860 175.216 174.900 -0.908 0.000 1.173 37 G CA 0.736 45.191 45.100 -1.075 0.000 0.779 37 G HN 1.492 nan 8.290 nan 0.000 0.540 38 G N -1.080 107.205 108.800 -0.858 0.000 2.145 38 G HA2 0.014 3.974 3.960 -0.000 0.000 0.203 38 G HA3 0.014 3.974 3.960 -0.000 0.000 0.203 38 G C -0.799 174.036 174.900 -0.109 0.000 1.096 38 G CA -0.069 44.843 45.100 -0.314 0.000 1.282 38 G HN 0.864 nan 8.290 nan 0.000 0.474 39 V N 0.883 120.845 119.914 0.081 0.000 2.709 39 V HA 0.779 4.899 4.120 -0.000 0.000 0.308 39 V C -0.696 175.433 176.094 0.058 0.000 1.062 39 V CA -0.610 61.719 62.300 0.048 0.000 0.901 39 V CB 1.683 33.419 31.823 -0.146 0.000 1.003 39 V HN 1.130 nan 8.190 nan 0.000 0.425 40 L N 4.044 125.219 121.223 -0.079 0.000 2.322 40 L HA 0.772 5.112 4.340 -0.000 0.000 0.281 40 L C -1.396 175.293 176.870 -0.302 0.000 1.014 40 L CA -0.029 54.704 54.840 -0.179 0.000 0.815 40 L CB 1.315 43.226 42.059 -0.248 0.000 1.247 40 L HN 0.489 nan 8.230 nan 0.000 0.421 41 F N 4.785 124.750 119.950 0.026 0.000 2.449 41 F HA 0.678 5.205 4.527 -0.000 0.000 0.342 41 F C -0.350 175.455 175.800 0.008 0.000 1.127 41 F CA -0.652 57.370 58.000 0.038 0.000 0.975 41 F CB 2.028 41.078 39.000 0.083 0.000 1.146 41 F HN 0.128 nan 8.300 nan 0.000 0.444 42 V N 3.057 123.082 119.914 0.185 0.000 2.569 42 V HA 0.867 4.987 4.120 -0.000 0.000 0.301 42 V C -0.667 175.480 176.094 0.087 0.000 1.044 42 V CA -0.803 61.556 62.300 0.098 0.000 0.874 42 V CB 1.547 33.390 31.823 0.033 0.000 1.002 42 V HN 0.885 nan 8.190 nan 0.000 0.424 43 A N 3.092 125.956 122.820 0.073 0.000 2.475 43 A HA 0.764 5.084 4.320 -0.000 0.000 0.301 43 A C -0.558 177.053 177.584 0.044 0.000 1.059 43 A CA -0.656 51.413 52.037 0.053 0.000 0.710 43 A CB 1.575 20.604 19.000 0.048 0.000 1.288 43 A HN 0.815 nan 8.150 nan 0.000 0.408 44 E N 1.110 121.332 120.200 0.036 0.000 2.166 44 E HA 0.249 4.599 4.350 -0.000 0.000 0.279 44 E C -0.913 175.713 176.600 0.044 0.000 1.095 44 E CA 0.021 56.440 56.400 0.033 0.000 0.888 44 E CB 0.194 29.910 29.700 0.027 0.000 1.041 44 E HN 0.502 nan 8.360 nan 0.000 0.414 45 N N 5.743 124.468 118.700 0.043 0.000 2.699 45 N HA 0.158 4.898 4.740 -0.000 0.000 0.271 45 N C -2.326 173.205 175.510 0.034 0.000 1.216 45 N CA -1.398 51.682 53.050 0.049 0.000 0.844 45 N CB 1.489 40.020 38.487 0.072 0.000 1.462 45 N HN 0.191 nan 8.380 nan 0.000 0.555 46 P HA 0.004 nan 4.420 nan 0.000 0.223 46 P C -0.112 177.190 177.300 0.004 0.000 1.151 46 P CA 0.427 63.534 63.100 0.011 0.000 0.787 46 P CB 0.281 31.985 31.700 0.005 0.000 0.788 47 S N 0.584 116.283 115.700 -0.001 0.000 2.537 47 S HA 0.055 4.525 4.470 -0.000 0.000 0.286 47 S C 1.570 176.168 174.600 -0.004 0.000 1.299 47 S CA -0.373 57.817 58.200 -0.017 0.000 1.067 47 S CB 0.525 63.694 63.200 -0.053 0.000 0.864 47 S HN 0.225 nan 8.310 nan 0.000 0.494 48 R N 2.324 122.818 120.500 -0.010 0.000 2.092 48 R HA 0.083 4.423 4.340 -0.000 0.000 0.231 48 R C 1.451 177.753 176.300 0.005 0.000 1.119 48 R CA 1.364 57.465 56.100 0.000 0.000 0.970 48 R CB -0.322 29.975 30.300 -0.005 0.000 0.864 48 R HN 0.381 nan 8.270 nan 0.000 0.440 49 S N -0.113 115.577 115.700 -0.016 0.000 2.578 49 S HA 0.389 4.859 4.470 -0.000 0.000 0.231 49 S C -0.401 174.182 174.600 -0.028 0.000 0.994 49 S CA -0.559 57.632 58.200 -0.014 0.000 0.956 49 S CB 0.352 63.536 63.200 -0.026 0.000 0.870 49 S HN 0.115 nan 8.310 nan 0.000 0.494 50 L N 2.225 123.417 121.223 -0.052 0.000 2.333 50 L HA 0.549 4.889 4.340 -0.000 0.000 0.280 50 L C -0.606 176.349 176.870 0.141 0.000 1.004 50 L CA -0.561 54.233 54.840 -0.076 0.000 0.820 50 L CB 1.654 43.443 42.059 -0.449 0.000 1.247 50 L HN 0.024 nan 8.230 nan 0.000 0.416 51 Q N 2.226 122.222 119.800 0.326 0.000 2.274 51 Q HA 0.364 4.704 4.340 -0.000 0.000 0.260 51 Q C -0.162 176.120 176.000 0.470 0.000 0.974 51 Q CA -0.594 55.408 55.803 0.331 0.000 0.876 51 Q CB 2.534 31.425 28.738 0.255 0.000 1.297 51 Q HN 0.469 nan 8.270 nan 0.000 0.446 52 K N 1.445 122.024 120.400 0.297 0.000 2.374 52 K HA 0.334 4.653 4.320 -0.000 0.000 0.202 52 K C -0.173 176.430 176.600 0.005 0.000 1.040 52 K CA 0.251 56.613 56.287 0.124 0.000 1.085 52 K CB 0.756 33.246 32.500 -0.016 0.000 0.873 52 K HN 0.459 nan 8.250 nan 0.000 0.539 53 I N 0.586 121.218 120.570 0.103 0.000 2.499 53 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 53 I C -0.782 175.418 176.117 0.138 0.000 1.048 53 I CA -0.769 60.549 61.300 0.031 0.000 1.062 53 I CB 2.188 40.210 38.000 0.036 0.000 1.238 53 I HN -0.122 nan 8.210 nan 0.000 0.426 54 S N 4.328 120.034 115.700 0.008 0.000 2.570 54 S HA 0.331 4.801 4.470 -0.000 0.000 0.270 54 S C -1.201 172.934 174.600 -0.776 0.000 1.149 54 S CA -0.690 57.310 58.200 -0.333 0.000 0.837 54 S CB 1.943 65.050 63.200 -0.154 0.000 1.124 54 S HN 0.697 nan 8.310 nan 0.000 0.465 55 E N 2.385 121.800 120.200 -1.308 0.000 2.354 55 E HA 0.333 4.683 4.350 -0.000 0.000 0.269 55 E C -0.016 176.408 176.600 -0.294 0.000 1.036 55 E CA -0.360 55.503 56.400 -0.895 0.000 0.876 55 E CB 0.603 29.844 29.700 -0.766 0.000 1.009 55 E HN 0.673 nan 8.360 nan 0.000 0.416 56 L N 3.225 124.416 121.223 -0.052 0.000 2.519 56 L HA 0.267 4.607 4.340 -0.000 0.000 0.194 56 L C 0.031 177.029 176.870 0.212 0.000 1.072 56 L CA 0.009 54.894 54.840 0.075 0.000 0.845 56 L CB 0.407 42.572 42.059 0.176 0.000 1.138 56 L HN 0.605 nan 8.230 nan 0.000 0.487 57 Y N -0.717 119.614 120.300 0.052 0.000 2.728 57 Y HA 0.143 4.693 4.550 -0.000 0.000 0.330 57 Y C 0.432 176.387 175.900 0.092 0.000 1.234 57 Y CA -1.154 56.988 58.100 0.070 0.000 1.070 57 Y CB 0.870 39.385 38.460 0.091 0.000 1.300 57 Y HN -0.042 nan 8.280 nan 0.000 0.467 58 D N 0.313 120.598 120.400 -0.191 0.000 2.248 58 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 58 D C 0.781 177.132 176.300 0.084 0.000 1.013 58 D CA 1.965 55.934 54.000 -0.052 0.000 0.883 58 D CB 0.165 40.947 40.800 -0.031 0.000 0.915 58 D HN 0.318 nan 8.370 nan 0.000 0.448 59 R N -0.819 119.759 120.500 0.129 0.000 2.569 59 R HA 0.268 4.608 4.340 -0.000 0.000 0.422 59 R C -0.742 175.658 176.300 0.167 0.000 0.980 59 R CA -0.097 56.061 56.100 0.097 0.000 1.164 59 R CB 0.722 30.971 30.300 -0.085 0.000 1.520 59 R HN 0.002 nan 8.270 nan 0.000 0.567 60 V N 0.491 120.545 119.914 0.232 0.000 2.448 60 V HA 0.740 4.860 4.120 -0.000 0.000 0.295 60 V C 0.498 176.770 176.094 0.296 0.000 1.025 60 V CA -0.859 61.602 62.300 0.267 0.000 0.859 60 V CB 1.852 33.833 31.823 0.263 0.000 0.988 60 V HN 0.295 nan 8.190 nan 0.000 0.431 61 G N 2.656 111.683 108.800 0.378 0.000 2.489 61 G HA2 0.754 4.713 3.960 -0.000 0.000 0.327 61 G HA3 0.754 4.713 3.960 -0.000 0.000 0.327 61 G C -1.712 173.368 174.900 0.300 0.000 1.189 61 G CA -0.557 44.769 45.100 0.378 0.000 0.962 61 G HN 0.555 nan 8.290 nan 0.000 0.486 62 F N 0.485 120.336 119.950 -0.165 0.000 2.556 62 F HA 0.740 5.267 4.527 -0.000 0.000 0.314 62 F C -0.335 175.193 175.800 -0.453 0.000 1.106 62 F CA -0.726 57.152 58.000 -0.203 0.000 0.911 62 F CB 2.162 41.094 39.000 -0.113 0.000 1.190 62 F HN 0.771 nan 8.300 nan 0.000 0.448 63 A N 3.966 126.227 122.820 -0.933 0.000 2.486 63 A HA 0.976 5.296 4.320 -0.000 0.000 0.300 63 A C -1.763 175.243 177.584 -0.964 0.000 1.048 63 A CA -0.105 51.478 52.037 -0.758 0.000 0.696 63 A CB 1.379 20.159 19.000 -0.367 0.000 1.278 63 A HN 1.653 nan 8.150 nan 0.000 0.405 64 A N 0.219 122.539 122.820 -0.833 0.000 2.594 64 A HA 1.021 5.341 4.320 -0.000 0.000 0.291 64 A C -0.542 176.600 177.584 -0.736 0.000 1.105 64 A CA -0.048 51.473 52.037 -0.861 0.000 0.694 64 A CB 1.329 19.673 19.000 -1.095 0.000 1.291 64 A HN 2.614 nan 8.150 nan 0.000 0.410 65 A N -0.437 122.110 122.820 -0.454 0.000 2.475 65 A HA 1.023 5.342 4.320 -0.000 0.000 0.301 65 A C 0.279 177.888 177.584 0.042 0.000 1.059 65 A CA 0.296 52.225 52.037 -0.180 0.000 0.710 65 A CB 1.202 20.156 19.000 -0.077 0.000 1.288 65 A HN 2.888 nan 8.150 nan 0.000 0.408 66 G N 0.557 109.487 108.800 0.218 0.000 2.255 66 G HA2 0.104 4.063 3.960 -0.000 0.000 0.216 66 G HA3 0.104 4.063 3.960 -0.000 0.000 0.216 66 G C -0.548 174.557 174.900 0.343 0.000 1.307 66 G CA -0.319 44.936 45.100 0.258 0.000 1.162 66 G HN 0.845 nan 8.290 nan 0.000 0.494 67 K N 0.623 121.140 120.400 0.196 0.000 2.378 67 K HA 0.386 4.706 4.320 -0.000 0.000 0.288 67 K C 1.283 177.761 176.600 -0.202 0.000 1.057 67 K CA -0.213 56.095 56.287 0.035 0.000 0.971 67 K CB 0.178 32.636 32.500 -0.071 0.000 0.975 67 K HN 0.436 nan 8.250 nan 0.000 0.475 68 F N 5.354 125.024 119.950 -0.467 0.000 2.043 68 F HA -0.361 4.166 4.527 -0.000 0.000 0.297 68 F C 1.732 176.997 175.800 -0.891 0.000 1.118 68 F CA 2.680 60.023 58.000 -1.094 0.000 1.202 68 F CB -0.412 38.298 39.000 -0.482 0.000 0.965 68 F HN 0.827 nan 8.300 nan 0.000 0.482 69 N N -0.535 117.949 118.700 -0.361 0.000 2.192 69 N HA -0.237 4.503 4.740 -0.000 0.000 0.188 69 N C 1.445 176.693 175.510 -0.437 0.000 1.013 69 N CA 1.856 54.691 53.050 -0.357 0.000 0.863 69 N CB -0.657 37.763 38.487 -0.112 0.000 0.990 69 N HN 0.571 nan 8.380 nan 0.000 0.430 70 E N -0.226 119.688 120.200 -0.475 0.000 2.076 70 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 70 E C 1.488 178.032 176.600 -0.093 0.000 0.979 70 E CA 1.124 57.229 56.400 -0.491 0.000 0.807 70 E CB -0.206 28.974 29.700 -0.866 0.000 0.761 70 E HN 0.702 nan 8.360 nan 0.000 0.454 71 F N 0.812 120.718 119.950 -0.073 0.000 2.512 71 F HA 0.145 4.672 4.527 -0.000 0.000 0.296 71 F C 1.558 177.345 175.800 -0.023 0.000 1.110 71 F CA 0.649 58.685 58.000 0.061 0.000 1.446 71 F CB -0.452 38.602 39.000 0.090 0.000 1.092 71 F HN -0.153 nan 8.300 nan 0.000 0.554 72 D N 0.481 120.650 120.400 -0.385 0.000 2.183 72 D HA -0.184 4.456 4.640 -0.000 0.000 0.203 72 D C 2.011 178.208 176.300 -0.171 0.000 0.969 72 D CA 1.126 54.896 54.000 -0.383 0.000 0.842 72 D CB -0.320 39.917 40.800 -0.937 0.000 0.957 72 D HN 0.189 nan 8.370 nan 0.000 0.484 73 N N -0.099 118.538 118.700 -0.105 0.000 2.084 73 N HA -0.113 4.626 4.740 -0.000 0.000 0.190 73 N C 1.986 177.556 175.510 0.100 0.000 1.030 73 N CA 0.819 53.886 53.050 0.027 0.000 0.849 73 N CB -0.150 38.421 38.487 0.140 0.000 1.012 73 N HN 0.300 nan 8.380 nan 0.000 0.423 74 L N 0.791 122.137 121.223 0.206 0.000 2.083 74 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 74 L C 2.707 179.688 176.870 0.184 0.000 1.083 74 L CA 0.774 55.793 54.840 0.297 0.000 0.752 74 L CB -0.361 41.927 42.059 0.381 0.000 0.899 74 L HN 0.182 nan 8.230 nan 0.000 0.433 75 R N 0.549 120.967 120.500 -0.137 0.000 2.073 75 R HA -0.168 4.171 4.340 -0.000 0.000 0.234 75 R C 2.490 178.633 176.300 -0.261 0.000 1.134 75 R CA 1.496 57.220 56.100 -0.626 0.000 0.952 75 R CB -0.063 29.812 30.300 -0.709 0.000 0.850 75 R HN 0.275 nan 8.270 nan 0.000 0.433 76 R N -0.749 119.671 120.500 -0.132 0.000 2.081 76 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 76 R C 2.392 178.676 176.300 -0.027 0.000 1.131 76 R CA 1.383 57.441 56.100 -0.071 0.000 0.960 76 R CB -0.552 29.720 30.300 -0.046 0.000 0.856 76 R HN 0.393 nan 8.270 nan 0.000 0.436 77 G N 0.060 108.865 108.800 0.008 0.000 2.422 77 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 77 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 77 G C 1.469 176.365 174.900 -0.006 0.000 1.146 77 G CA 0.852 45.962 45.100 0.018 0.000 0.769 77 G HN 0.463 nan 8.290 nan 0.000 0.547 78 G N 1.031 109.818 108.800 -0.022 0.000 2.402 78 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 78 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 78 G C 1.762 176.680 174.900 0.029 0.000 1.162 78 G CA 0.740 45.790 45.100 -0.082 0.000 0.777 78 G HN 0.435 nan 8.290 nan 0.000 0.539 79 I N 0.288 120.861 120.570 0.005 0.000 2.286 79 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 79 I C 2.831 178.977 176.117 0.050 0.000 1.115 79 I CA 1.389 62.709 61.300 0.033 0.000 1.392 79 I CB -0.154 37.836 38.000 -0.018 0.000 1.065 79 I HN 0.195 nan 8.210 nan 0.000 0.418 80 Q N 1.066 120.885 119.800 0.032 0.000 2.061 80 Q HA -0.261 4.078 4.340 -0.000 0.000 0.204 80 Q C 2.087 178.101 176.000 0.025 0.000 0.984 80 Q CA 2.050 57.867 55.803 0.024 0.000 0.846 80 Q CB -0.612 28.140 28.738 0.023 0.000 0.902 80 Q HN 0.483 nan 8.270 nan 0.000 0.421 81 F N 0.227 120.127 119.950 -0.083 0.000 2.075 81 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 81 F C 1.948 177.683 175.800 -0.107 0.000 1.113 81 F CA 1.854 59.793 58.000 -0.103 0.000 1.218 81 F CB -0.728 38.172 39.000 -0.167 0.000 0.984 81 F HN 0.160 nan 8.300 nan 0.000 0.472 82 A N 0.095 122.917 122.820 0.003 0.000 1.858 82 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 82 A C 2.028 179.450 177.584 -0.271 0.000 1.190 82 A CA 2.033 53.943 52.037 -0.212 0.000 0.617 82 A CB -1.152 17.802 19.000 -0.076 0.000 0.827 82 A HN 0.469 nan 8.150 nan 0.000 0.443 83 D N -0.711 119.694 120.400 0.009 0.000 2.144 83 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 83 D C 2.020 178.334 176.300 0.024 0.000 0.984 83 D CA 1.817 55.894 54.000 0.128 0.000 0.834 83 D CB -0.581 40.285 40.800 0.110 0.000 0.955 83 D HN 0.405 nan 8.370 nan 0.000 0.465 84 T N 0.990 115.493 114.554 -0.085 0.000 2.708 84 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 84 T C 1.959 176.594 174.700 -0.108 0.000 1.037 84 T CA 0.739 62.786 62.100 -0.088 0.000 1.146 84 T CB 0.153 68.933 68.868 -0.146 0.000 0.865 84 T HN 0.006 nan 8.240 nan 0.000 0.435 85 R N 0.753 121.083 120.500 -0.283 0.000 2.081 85 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 85 R C 2.787 179.083 176.300 -0.008 0.000 1.131 85 R CA 1.520 57.512 56.100 -0.180 0.000 0.960 85 R CB -1.334 28.724 30.300 -0.405 0.000 0.856 85 R HN 0.500 nan 8.270 nan 0.000 0.436 86 G N -0.662 108.094 108.800 -0.073 0.000 2.432 86 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 86 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 86 G C 1.412 176.395 174.900 0.139 0.000 1.135 86 G CA 0.533 45.677 45.100 0.073 0.000 0.767 86 G HN 0.364 nan 8.290 nan 0.000 0.550 87 Y N 1.685 121.985 120.300 -0.001 0.000 2.243 87 Y HA 0.257 4.807 4.550 -0.000 0.000 0.293 87 Y C 2.815 178.652 175.900 -0.104 0.000 1.124 87 Y CA 0.885 58.969 58.100 -0.028 0.000 1.159 87 Y CB -0.249 38.188 38.460 -0.037 0.000 1.008 87 Y HN 0.213 nan 8.280 nan 0.000 0.527 88 A N -1.174 121.529 122.820 -0.195 0.000 2.015 88 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 88 A C 0.876 177.989 177.584 -0.785 0.000 1.163 88 A CA 1.549 53.285 52.037 -0.502 0.000 0.646 88 A CB -0.613 18.077 19.000 -0.517 0.000 0.806 88 A HN 0.567 nan 8.150 nan 0.000 0.448 89 Y N -1.916 118.304 120.300 -0.134 0.000 2.641 89 Y HA 0.506 5.056 4.550 -0.000 0.000 0.108 89 Y C 0.176 176.023 175.900 -0.089 0.000 0.887 89 Y CA -0.273 57.764 58.100 -0.105 0.000 1.812 89 Y CB 0.087 38.497 38.460 -0.083 0.000 1.148 89 Y HN 0.207 nan 8.280 nan 0.000 0.271 90 D N -1.581 118.914 120.400 0.160 0.000 2.596 90 D HA 0.355 4.995 4.640 -0.000 0.000 0.234 90 D C 0.332 176.712 176.300 0.134 0.000 1.181 90 D CA -0.510 53.546 54.000 0.094 0.000 0.856 90 D CB 1.509 42.348 40.800 0.065 0.000 1.498 90 D HN 0.176 nan 8.370 nan 0.000 0.446 91 R N 0.644 121.251 120.500 0.179 0.000 2.096 91 R HA -0.105 4.235 4.340 -0.000 0.000 0.240 91 R C 1.596 178.073 176.300 0.296 0.000 1.139 91 R CA 1.122 57.418 56.100 0.326 0.000 0.952 91 R CB -0.197 30.279 30.300 0.293 0.000 0.854 91 R HN 0.352 nan 8.270 nan 0.000 0.436 92 R N 0.647 121.248 120.500 0.168 0.000 2.357 92 R HA -0.063 4.277 4.340 -0.000 0.000 0.202 92 R C 0.797 177.153 176.300 0.094 0.000 1.047 92 R CA 0.613 56.778 56.100 0.109 0.000 1.034 92 R CB 0.034 30.306 30.300 -0.047 0.000 0.875 92 R HN 0.324 nan 8.270 nan 0.000 0.473 93 D N -0.201 120.243 120.400 0.073 0.000 2.350 93 D HA 0.009 4.649 4.640 -0.000 0.000 0.213 93 D C 0.009 176.302 176.300 -0.013 0.000 1.031 93 D CA 0.401 54.406 54.000 0.009 0.000 0.861 93 D CB 0.611 41.394 40.800 -0.029 0.000 0.926 93 D HN -0.059 nan 8.370 nan 0.000 0.520 94 V N 1.726 121.636 119.914 -0.006 0.000 2.530 94 V HA 0.256 4.376 4.120 -0.000 0.000 0.282 94 V C 0.737 176.858 176.094 0.044 0.000 1.048 94 V CA -0.004 62.242 62.300 -0.091 0.000 0.997 94 V CB 1.326 32.864 31.823 -0.475 0.000 0.987 94 V HN 0.144 nan 8.190 nan 0.000 0.477 95 T N 1.174 115.753 114.554 0.041 0.000 2.883 95 T HA 0.566 4.916 4.350 -0.000 0.000 0.296 95 T C 1.040 175.769 174.700 0.048 0.000 1.117 95 T CA 0.029 62.173 62.100 0.073 0.000 1.006 95 T CB 1.849 70.753 68.868 0.060 0.000 1.191 95 T HN 0.643 nan 8.240 nan 0.000 0.508 96 G N 0.504 109.346 108.800 0.069 0.000 2.402 96 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.216 96 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.216 96 G C 1.393 176.151 174.900 -0.236 0.000 1.162 96 G CA 0.708 45.826 45.100 0.030 0.000 0.777 96 G HN 0.889 nan 8.290 nan 0.000 0.539 97 R N 0.114 120.472 120.500 -0.236 0.000 2.139 97 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 97 R C 2.493 178.605 176.300 -0.312 0.000 1.145 97 R CA 1.897 57.746 56.100 -0.418 0.000 0.976 97 R CB -0.286 29.955 30.300 -0.098 0.000 0.866 97 R HN 0.461 nan 8.270 nan 0.000 0.449 98 Q N -0.036 119.664 119.800 -0.168 0.000 2.049 98 Q HA -0.075 4.265 4.340 -0.000 0.000 0.198 98 Q C 2.266 178.127 176.000 -0.231 0.000 0.971 98 Q CA 1.217 56.945 55.803 -0.125 0.000 0.833 98 Q CB 0.071 28.816 28.738 0.012 0.000 0.896 98 Q HN 0.350 nan 8.270 nan 0.000 0.434 99 L N -0.144 120.973 121.223 -0.177 0.000 2.093 99 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 99 L C 2.343 179.091 176.870 -0.203 0.000 1.085 99 L CA 0.977 55.671 54.840 -0.243 0.000 0.755 99 L CB -0.336 41.711 42.059 -0.020 0.000 0.904 99 L HN 0.205 nan 8.230 nan 0.000 0.435 100 A N -0.210 122.507 122.820 -0.171 0.000 1.898 100 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 100 A C 2.130 179.634 177.584 -0.132 0.000 1.181 100 A CA 1.844 53.815 52.037 -0.110 0.000 0.620 100 A CB -0.659 18.087 19.000 -0.423 0.000 0.819 100 A HN 0.443 nan 8.150 nan 0.000 0.442 101 N N 0.475 119.036 118.700 -0.231 0.000 2.104 101 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 101 N C 1.665 177.042 175.510 -0.221 0.000 1.024 101 N CA 1.857 54.791 53.050 -0.192 0.000 0.853 101 N CB -0.423 37.952 38.487 -0.187 0.000 1.008 101 N HN 0.205 nan 8.380 nan 0.000 0.424 102 V N 0.401 120.083 119.914 -0.388 0.000 2.343 102 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 102 V C 1.883 177.776 176.094 -0.335 0.000 1.051 102 V CA 1.440 63.427 62.300 -0.521 0.000 1.036 102 V CB -0.826 30.351 31.823 -1.077 0.000 0.654 102 V HN 0.248 nan 8.190 nan 0.000 0.451 103 Y N 0.715 120.898 120.300 -0.195 0.000 2.181 103 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 103 Y C 2.534 178.382 175.900 -0.087 0.000 1.146 103 Y CA 1.019 59.060 58.100 -0.098 0.000 1.164 103 Y CB -1.169 37.272 38.460 -0.032 0.000 0.982 103 Y HN 0.182 nan 8.280 nan 0.000 0.515 104 A N -0.193 122.661 122.820 0.058 0.000 1.865 104 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 104 A C 2.252 179.822 177.584 -0.023 0.000 1.191 104 A CA 2.114 54.149 52.037 -0.003 0.000 0.623 104 A CB -0.937 18.043 19.000 -0.034 0.000 0.826 104 A HN 0.537 nan 8.150 nan 0.000 0.444 105 Q N -1.017 118.752 119.800 -0.052 0.000 2.124 105 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 105 Q C 2.072 178.050 176.000 -0.036 0.000 0.977 105 Q CA 2.012 57.785 55.803 -0.051 0.000 0.850 105 Q CB -0.239 28.453 28.738 -0.078 0.000 0.901 105 Q HN 0.668 nan 8.270 nan 0.000 0.429 106 T N 1.389 115.919 114.554 -0.040 0.000 2.674 106 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 106 T C 1.860 176.546 174.700 -0.023 0.000 1.039 106 T CA 1.193 63.274 62.100 -0.033 0.000 1.150 106 T CB -0.266 68.593 68.868 -0.016 0.000 0.864 106 T HN 0.229 nan 8.240 nan 0.000 0.427 107 L N 0.771 122.001 121.223 0.013 0.000 2.083 107 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 107 L C 2.994 179.901 176.870 0.062 0.000 1.083 107 L CA 1.207 56.060 54.840 0.022 0.000 0.752 107 L CB -0.958 41.130 42.059 0.049 0.000 0.899 107 L HN 0.385 nan 8.230 nan 0.000 0.433 108 G N -0.769 108.051 108.800 0.033 0.000 2.446 108 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 108 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 108 G C 1.567 176.532 174.900 0.108 0.000 1.168 108 G CA 1.439 46.575 45.100 0.061 0.000 0.771 108 G HN 0.296 nan 8.290 nan 0.000 0.551 109 T N 1.249 115.832 114.554 0.048 0.000 2.737 109 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 109 T C 2.404 177.125 174.700 0.035 0.000 1.038 109 T CA 0.964 63.084 62.100 0.033 0.000 1.144 109 T CB -0.149 68.718 68.868 -0.002 0.000 0.866 109 T HN 0.255 nan 8.240 nan 0.000 0.434 110 I N 0.436 121.011 120.570 0.008 0.000 2.127 110 I HA -0.175 3.994 4.170 -0.000 0.000 0.241 110 I C 2.158 178.325 176.117 0.084 0.000 1.075 110 I CA 1.504 62.791 61.300 -0.020 0.000 1.334 110 I CB -0.469 37.418 38.000 -0.188 0.000 1.040 110 I HN 0.136 nan 8.210 nan 0.000 0.405 111 F N 1.529 121.494 119.950 0.026 0.000 2.192 111 F HA -0.280 4.247 4.527 -0.000 0.000 0.301 111 F C 2.404 178.240 175.800 0.059 0.000 1.079 111 F CA 2.053 60.102 58.000 0.082 0.000 1.303 111 F CB -0.392 38.674 39.000 0.111 0.000 1.024 111 F HN -0.013 nan 8.300 nan 0.000 0.494 112 T N -0.673 113.925 114.554 0.073 0.000 2.866 112 T HA -0.047 4.303 4.350 -0.000 0.000 0.250 112 T C 1.486 176.160 174.700 -0.044 0.000 1.033 112 T CA 1.382 63.479 62.100 -0.006 0.000 1.145 112 T CB -0.088 68.822 68.868 0.070 0.000 0.866 112 T HN 0.286 nan 8.240 nan 0.000 0.434 113 E N 0.473 120.664 120.200 -0.014 0.000 2.481 113 E HA 0.170 4.520 4.350 -0.000 0.000 0.198 113 E C 0.506 177.096 176.600 -0.017 0.000 1.027 113 E CA -0.046 56.344 56.400 -0.017 0.000 0.900 113 E CB 0.481 30.178 29.700 -0.005 0.000 0.993 113 E HN 0.461 nan 8.360 nan 0.000 0.482 114 Q N 0.071 119.862 119.800 -0.014 0.000 2.221 114 Q HA 0.363 4.703 4.340 -0.000 0.000 0.242 114 Q C 0.947 176.947 176.000 -0.001 0.000 0.940 114 Q CA -0.139 55.669 55.803 0.007 0.000 0.896 114 Q CB 1.569 30.331 28.738 0.040 0.000 1.226 114 Q HN 0.093 nan 8.270 nan 0.000 0.463 115 A N 2.703 125.532 122.820 0.015 0.000 1.869 115 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 115 A C 0.835 178.419 177.584 -0.000 0.000 1.203 115 A CA 1.718 53.757 52.037 0.004 0.000 0.638 115 A CB -0.010 18.999 19.000 0.015 0.000 0.831 115 A HN 0.591 nan 8.150 nan 0.000 0.450 116 K N -0.397 120.024 120.400 0.035 0.000 2.316 116 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 116 K C -3.130 173.534 176.600 0.107 0.000 0.934 116 K CA -2.433 53.877 56.287 0.039 0.000 0.802 116 K CB 1.725 34.248 32.500 0.038 0.000 1.171 116 K HN -0.016 nan 8.250 nan 0.000 0.426 117 P HA 0.045 nan 4.420 nan 0.000 0.272 117 P C -1.241 176.261 177.300 0.337 0.000 1.240 117 P CA -0.209 63.027 63.100 0.228 0.000 0.791 117 P CB 0.250 32.091 31.700 0.236 0.000 0.978 118 Y N 0.847 121.252 120.300 0.176 0.000 2.393 118 Y HA 0.094 4.644 4.550 -0.000 0.000 0.338 118 Y C 1.011 176.996 175.900 0.142 0.000 1.029 118 Y CA -0.145 58.040 58.100 0.142 0.000 1.239 118 Y CB 0.040 38.594 38.460 0.157 0.000 1.170 118 Y HN 0.369 nan 8.280 nan 0.000 0.515 119 E N 3.796 124.070 120.200 0.123 0.000 2.148 119 E HA 0.300 4.650 4.350 -0.000 0.000 0.308 119 E C -0.673 176.014 176.600 0.144 0.000 1.278 119 E CA -0.283 56.168 56.400 0.085 0.000 1.368 119 E CB -0.067 29.644 29.700 0.020 0.000 1.229 119 E HN 0.392 nan 8.360 nan 0.000 0.494 120 V N -1.608 118.442 119.914 0.227 0.000 3.159 120 V HA 0.594 4.714 4.120 -0.000 0.000 0.308 120 V C -0.963 175.239 176.094 0.178 0.000 1.190 120 V CA -1.069 61.364 62.300 0.222 0.000 1.037 120 V CB 2.480 34.480 31.823 0.295 0.000 1.060 120 V HN 0.277 nan 8.190 nan 0.000 0.437 121 E N 1.256 121.497 120.200 0.067 0.000 2.278 121 E HA 0.701 5.051 4.350 -0.000 0.000 0.272 121 E C -1.817 174.699 176.600 -0.141 0.000 0.890 121 E CA -0.689 55.710 56.400 -0.001 0.000 0.770 121 E CB 2.105 31.814 29.700 0.015 0.000 1.212 121 E HN 0.836 nan 8.360 nan 0.000 0.415 122 L N 2.411 123.524 121.223 -0.185 0.000 2.319 122 L HA 0.722 5.062 4.340 -0.000 0.000 0.267 122 L C -0.667 176.044 176.870 -0.266 0.000 1.011 122 L CA -1.234 53.387 54.840 -0.365 0.000 0.818 122 L CB 2.004 43.781 42.059 -0.470 0.000 1.316 122 L HN 0.584 nan 8.230 nan 0.000 0.432 123 C N 2.071 121.168 119.300 -0.338 0.000 2.446 123 C HA 0.752 5.212 4.460 -0.000 0.000 0.329 123 C C -0.606 174.369 174.990 -0.026 0.000 1.166 123 C CA -0.349 58.610 59.018 -0.098 0.000 1.341 123 C CB 0.986 28.733 27.740 0.012 0.000 1.970 123 C HN 0.548 nan 8.230 nan 0.000 0.452 124 V N 5.696 125.705 119.914 0.157 0.000 2.459 124 V HA 0.850 4.970 4.120 -0.000 0.000 0.295 124 V C 0.538 176.865 176.094 0.388 0.000 1.029 124 V CA 0.038 62.509 62.300 0.284 0.000 0.874 124 V CB 1.391 33.384 31.823 0.283 0.000 0.985 124 V HN 1.177 nan 8.190 nan 0.000 0.438 125 A N 4.107 127.180 122.820 0.421 0.000 2.413 125 A HA 0.917 5.236 4.320 -0.000 0.000 0.307 125 A C -0.723 177.048 177.584 0.312 0.000 1.087 125 A CA -0.623 51.626 52.037 0.353 0.000 0.750 125 A CB 1.813 21.010 19.000 0.329 0.000 1.296 125 A HN 0.843 nan 8.150 nan 0.000 0.423 126 E N 0.643 120.977 120.200 0.223 0.000 2.308 126 E HA 0.577 4.927 4.350 -0.000 0.000 0.275 126 E C -1.190 175.466 176.600 0.094 0.000 0.890 126 E CA -0.710 55.793 56.400 0.172 0.000 0.754 126 E CB 2.099 31.907 29.700 0.179 0.000 1.207 126 E HN 0.901 nan 8.360 nan 0.000 0.426 127 V N 0.526 120.476 119.914 0.061 0.000 3.103 127 V HA 0.941 5.061 4.120 -0.000 0.000 0.318 127 V C 0.288 176.363 176.094 -0.031 0.000 1.114 127 V CA -0.474 61.835 62.300 0.015 0.000 1.020 127 V CB 1.159 32.994 31.823 0.021 0.000 1.085 127 V HN 0.844 nan 8.190 nan 0.000 0.446 128 A N 0.506 123.312 122.820 -0.023 0.000 2.386 128 A HA 0.403 4.723 4.320 -0.000 0.000 0.246 128 A C 0.345 177.907 177.584 -0.036 0.000 1.089 128 A CA -0.251 51.778 52.037 -0.013 0.000 0.790 128 A CB -0.374 18.636 19.000 0.017 0.000 1.042 128 A HN 1.001 nan 8.150 nan 0.000 0.497 129 H N -0.837 118.280 119.070 0.078 0.000 2.607 129 H HA 0.108 4.663 4.556 -0.000 0.000 0.367 129 H C -0.450 174.947 175.328 0.115 0.000 1.181 129 H CA 0.368 56.482 56.048 0.110 0.000 1.402 129 H CB 0.424 30.246 29.762 0.100 0.000 1.474 129 H HN 0.655 nan 8.280 nan 0.000 0.596 130 Y N 0.566 120.962 120.300 0.160 0.000 2.904 130 Y HA -0.042 4.508 4.550 -0.000 0.000 0.336 130 Y C 1.507 177.455 175.900 0.079 0.000 1.263 130 Y CA 1.438 59.594 58.100 0.092 0.000 1.547 130 Y CB -0.064 38.443 38.460 0.079 0.000 1.272 130 Y HN 0.966 nan 8.280 nan 0.000 0.596 131 G N 3.586 111.965 108.800 -0.702 0.000 2.228 131 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.270 131 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.270 131 G C 0.358 175.145 174.900 -0.188 0.000 0.976 131 G CA 0.540 45.333 45.100 -0.512 0.000 0.636 131 G HN 0.767 nan 8.290 nan 0.000 0.542 132 E N 0.055 120.208 120.200 -0.078 0.000 2.314 132 E HA 0.574 4.924 4.350 -0.000 0.000 0.262 132 E C -0.208 176.379 176.600 -0.023 0.000 1.093 132 E CA 0.125 56.521 56.400 -0.007 0.000 0.908 132 E CB 0.853 30.604 29.700 0.086 0.000 1.091 132 E HN 0.103 nan 8.360 nan 0.000 0.425 133 T N 2.528 117.077 114.554 -0.009 0.000 2.934 133 T HA 0.385 4.735 4.350 -0.000 0.000 0.328 133 T C -1.309 173.390 174.700 -0.002 0.000 1.068 133 T CA -0.599 61.491 62.100 -0.017 0.000 1.018 133 T CB 0.203 69.057 68.868 -0.024 0.000 1.009 133 T HN 0.432 nan 8.240 nan 0.000 0.471 134 K N 3.359 123.758 120.400 -0.003 0.000 2.546 134 K HA 0.462 4.782 4.320 -0.000 0.000 0.264 134 K C -0.830 175.762 176.600 -0.013 0.000 0.937 134 K CA -0.999 55.289 56.287 0.002 0.000 0.833 134 K CB 1.875 34.391 32.500 0.026 0.000 1.378 134 K HN 0.524 nan 8.250 nan 0.000 0.432 135 R N 3.560 124.049 120.500 -0.018 0.000 2.442 135 R HA 0.223 4.563 4.340 -0.000 0.000 0.291 135 R C -2.195 174.082 176.300 -0.038 0.000 1.069 135 R CA -1.235 54.844 56.100 -0.035 0.000 1.022 135 R CB 0.456 30.729 30.300 -0.046 0.000 0.976 135 R HN 0.390 nan 8.270 nan 0.000 0.443 136 P HA -0.061 nan 4.420 nan 0.000 0.269 136 P C -1.170 176.090 177.300 -0.066 0.000 1.211 136 P CA 0.447 63.523 63.100 -0.040 0.000 0.781 136 P CB 0.539 32.213 31.700 -0.044 0.000 0.877 137 E N 0.897 121.071 120.200 -0.044 0.000 2.266 137 E HA 0.569 4.919 4.350 -0.000 0.000 0.268 137 E C -0.952 175.560 176.600 -0.146 0.000 0.879 137 E CA -0.639 55.684 56.400 -0.129 0.000 0.762 137 E CB 1.487 31.176 29.700 -0.018 0.000 1.199 137 E HN 0.266 nan 8.360 nan 0.000 0.422 138 L N 2.856 123.862 121.223 -0.362 0.000 2.410 138 L HA 0.543 4.883 4.340 -0.000 0.000 0.270 138 L C -1.354 175.238 176.870 -0.463 0.000 0.983 138 L CA -0.881 53.818 54.840 -0.236 0.000 0.822 138 L CB 1.116 43.074 42.059 -0.167 0.000 1.285 138 L HN 0.544 nan 8.230 nan 0.000 0.409 139 Y N 1.306 121.609 120.300 0.006 0.000 2.499 139 Y HA 0.639 5.189 4.550 -0.000 0.000 0.347 139 Y C -0.233 175.653 175.900 -0.023 0.000 0.987 139 Y CA -0.770 57.324 58.100 -0.010 0.000 1.044 139 Y CB 2.335 40.805 38.460 0.016 0.000 1.245 139 Y HN 0.433 nan 8.280 nan 0.000 0.461 140 R N 2.575 123.136 120.500 0.100 0.000 2.513 140 R HA 0.717 5.057 4.340 -0.000 0.000 0.301 140 R C -2.114 174.191 176.300 0.008 0.000 0.968 140 R CA -0.634 55.478 56.100 0.020 0.000 0.872 140 R CB 0.818 31.104 30.300 -0.023 0.000 1.177 140 R HN 0.682 nan 8.270 nan 0.000 0.444 141 I N 3.026 123.580 120.570 -0.027 0.000 2.433 141 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 141 I C 0.390 176.460 176.117 -0.078 0.000 1.001 141 I CA -0.392 60.883 61.300 -0.043 0.000 1.119 141 I CB 2.125 40.117 38.000 -0.013 0.000 1.289 141 I HN 0.662 nan 8.210 nan 0.000 0.438 142 T N 1.203 115.678 114.554 -0.132 0.000 2.948 142 T HA 0.342 4.691 4.350 -0.000 0.000 0.285 142 T C 1.145 175.711 174.700 -0.222 0.000 1.019 142 T CA -0.460 61.525 62.100 -0.191 0.000 1.013 142 T CB 0.694 69.350 68.868 -0.354 0.000 1.117 142 T HN 0.606 nan 8.240 nan 0.000 0.533 143 Y N 0.624 120.898 120.300 -0.043 0.000 2.348 143 Y HA -0.124 4.425 4.550 -0.000 0.000 0.285 143 Y C 1.522 177.334 175.900 -0.146 0.000 1.173 143 Y CA 1.557 59.656 58.100 -0.003 0.000 1.263 143 Y CB -0.971 37.532 38.460 0.071 0.000 0.974 143 Y HN 0.703 nan 8.280 nan 0.000 0.547 144 D N -0.921 119.012 120.400 -0.777 0.000 2.369 144 D HA 0.185 4.825 4.640 -0.000 0.000 0.211 144 D C 1.684 177.738 176.300 -0.410 0.000 1.077 144 D CA 0.516 53.968 54.000 -0.914 0.000 0.842 144 D CB 0.115 40.112 40.800 -1.339 0.000 0.947 144 D HN 0.527 nan 8.370 nan 0.000 0.509 145 G N 0.164 108.806 108.800 -0.263 0.000 2.159 145 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.227 145 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.227 145 G C 0.159 174.974 174.900 -0.143 0.000 0.986 145 G CA 0.111 45.128 45.100 -0.138 0.000 0.651 145 G HN 0.368 nan 8.290 nan 0.000 0.523 146 S N -0.013 115.560 115.700 -0.210 0.000 2.565 146 S HA 0.666 5.136 4.470 -0.000 0.000 0.276 146 S C 0.222 174.757 174.600 -0.107 0.000 1.326 146 S CA 0.141 58.244 58.200 -0.162 0.000 1.045 146 S CB 1.876 64.950 63.200 -0.209 0.000 0.918 146 S HN 0.743 nan 8.310 nan 0.000 0.505 147 I N 1.287 121.819 120.570 -0.063 0.000 2.828 147 I HA 0.798 4.968 4.170 -0.000 0.000 0.302 147 I C -1.155 174.962 176.117 -0.001 0.000 1.101 147 I CA -0.700 60.592 61.300 -0.014 0.000 1.031 147 I CB 1.742 39.748 38.000 0.010 0.000 1.231 147 I HN 0.725 nan 8.210 nan 0.000 0.427 148 A N 4.530 127.367 122.820 0.029 0.000 2.582 148 A HA 0.520 4.840 4.320 -0.000 0.000 0.297 148 A C -2.134 175.435 177.584 -0.025 0.000 1.059 148 A CA -0.701 51.332 52.037 -0.005 0.000 0.705 148 A CB 1.245 20.215 19.000 -0.050 0.000 1.279 148 A HN 0.678 nan 8.150 nan 0.000 0.404 149 D N 1.993 122.331 120.400 -0.102 0.000 2.303 149 D HA 0.496 5.136 4.640 -0.000 0.000 0.236 149 D C -0.564 175.564 176.300 -0.286 0.000 1.068 149 D CA -0.355 53.462 54.000 -0.305 0.000 0.830 149 D CB 1.228 41.738 40.800 -0.482 0.000 1.109 149 D HN 0.278 nan 8.370 nan 0.000 0.496 150 E N 2.646 122.659 120.200 -0.310 0.000 2.301 150 E HA 0.244 4.594 4.350 -0.000 0.000 0.275 150 E C -1.640 174.726 176.600 -0.390 0.000 1.030 150 E CA -2.136 54.063 56.400 -0.335 0.000 0.852 150 E CB 1.289 30.780 29.700 -0.348 0.000 1.060 150 E HN 0.272 nan 8.360 nan 0.000 0.401 151 P HA 0.051 nan 4.420 nan 0.000 0.226 151 P C 0.341 177.151 177.300 -0.816 0.000 1.161 151 P CA 1.104 63.841 63.100 -0.605 0.000 0.804 151 P CB 0.365 31.683 31.700 -0.638 0.000 0.829 152 H N -2.834 115.952 119.070 -0.472 0.000 2.735 152 H HA 0.329 4.885 4.556 -0.000 0.000 0.250 152 H C 0.256 175.424 175.328 -0.266 0.000 0.948 152 H CA 0.002 55.756 56.048 -0.489 0.000 1.137 152 H CB 0.387 29.333 29.762 -1.359 0.000 1.440 152 H HN 0.065 nan 8.280 nan 0.000 0.444 153 F N -1.494 118.344 119.950 -0.187 0.000 2.713 153 F HA 0.673 5.200 4.527 -0.000 0.000 0.311 153 F C -1.913 173.833 175.800 -0.089 0.000 1.141 153 F CA -1.590 56.353 58.000 -0.095 0.000 0.939 153 F CB 1.066 40.037 39.000 -0.049 0.000 1.325 153 F HN -0.273 nan 8.300 nan 0.000 0.453 154 V N 1.749 121.796 119.914 0.221 0.000 2.841 154 V HA 0.791 4.911 4.120 -0.000 0.000 0.310 154 V C -1.118 175.080 176.094 0.173 0.000 1.090 154 V CA -0.856 61.522 62.300 0.130 0.000 0.930 154 V CB 1.965 33.809 31.823 0.036 0.000 1.014 154 V HN 0.835 nan 8.190 nan 0.000 0.425 155 V N 5.097 125.094 119.914 0.138 0.000 2.709 155 V HA 0.682 4.802 4.120 -0.000 0.000 0.308 155 V C -0.436 175.687 176.094 0.048 0.000 1.062 155 V CA -0.390 61.965 62.300 0.092 0.000 0.901 155 V CB 1.867 33.746 31.823 0.095 0.000 1.003 155 V HN 0.913 nan 8.190 nan 0.000 0.425 156 M N 2.607 122.222 119.600 0.025 0.000 2.531 156 M HA 0.820 5.300 4.480 -0.000 0.000 0.286 156 M C 0.029 176.333 176.300 0.006 0.000 1.232 156 M CA -0.439 54.865 55.300 0.006 0.000 0.877 156 M CB 2.512 35.094 32.600 -0.031 0.000 1.726 156 M HN 0.970 nan 8.290 nan 0.000 0.463 157 G N 0.785 109.595 108.800 0.018 0.000 2.879 157 G HA2 0.377 4.336 3.960 -0.000 0.000 0.686 157 G HA3 0.377 4.336 3.960 -0.000 0.000 0.686 157 G C 0.078 174.995 174.900 0.029 0.000 1.115 157 G CA -0.103 45.013 45.100 0.026 0.000 0.770 157 G HN 1.709 nan 8.290 nan 0.000 0.601 158 G N 0.709 109.529 108.800 0.034 0.000 2.566 158 G HA2 0.233 4.193 3.960 -0.000 0.000 0.280 158 G HA3 0.233 4.193 3.960 -0.000 0.000 0.280 158 G C 0.825 175.741 174.900 0.027 0.000 1.225 158 G CA 1.320 46.438 45.100 0.029 0.000 0.966 158 G HN 2.801 nan 8.290 nan 0.000 0.560 159 T N -1.710 112.857 114.554 0.022 0.000 2.794 159 T HA 0.534 4.884 4.350 -0.000 0.000 0.304 159 T C 1.588 176.299 174.700 0.020 0.000 0.973 159 T CA 0.845 62.957 62.100 0.020 0.000 0.972 159 T CB 0.852 69.729 68.868 0.015 0.000 0.952 159 T HN 1.558 nan 8.240 nan 0.000 0.509 160 T N 0.935 115.504 114.554 0.025 0.000 2.851 160 T HA -0.060 4.290 4.350 -0.000 0.000 0.262 160 T C 1.516 176.231 174.700 0.026 0.000 1.043 160 T CA 0.569 62.686 62.100 0.028 0.000 1.140 160 T CB -0.362 68.528 68.868 0.037 0.000 0.872 160 T HN 0.627 nan 8.240 nan 0.000 0.446 161 E N 2.126 122.341 120.200 0.026 0.000 2.070 161 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 161 E C -0.354 176.254 176.600 0.013 0.000 1.004 161 E CA 1.602 58.017 56.400 0.025 0.000 0.805 161 E CB -1.259 28.454 29.700 0.021 0.000 0.744 161 E HN 0.460 nan 8.360 nan 0.000 0.451 162 P HA -0.174 nan 4.420 nan 0.000 0.215 162 P C 1.417 178.708 177.300 -0.014 0.000 1.157 162 P CA 1.286 64.385 63.100 -0.002 0.000 0.874 162 P CB -0.071 31.628 31.700 -0.001 0.000 0.790 163 I N -1.191 119.370 120.570 -0.015 0.000 2.315 163 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 163 I C 2.306 178.384 176.117 -0.065 0.000 1.117 163 I CA 1.432 62.710 61.300 -0.037 0.000 1.404 163 I CB -0.959 37.026 38.000 -0.024 0.000 1.071 163 I HN -0.084 nan 8.210 nan 0.000 0.419 164 A N 1.488 124.297 122.820 -0.019 0.000 1.855 164 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 164 A C 2.142 179.719 177.584 -0.011 0.000 1.191 164 A CA 1.753 53.796 52.037 0.009 0.000 0.613 164 A CB -0.840 18.217 19.000 0.094 0.000 0.829 164 A HN 0.437 nan 8.150 nan 0.000 0.442 165 N N 0.411 119.117 118.700 0.011 0.000 2.120 165 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 165 N C 2.009 177.510 175.510 -0.013 0.000 1.024 165 N CA 1.300 54.361 53.050 0.019 0.000 0.852 165 N CB -0.323 38.174 38.487 0.016 0.000 1.003 165 N HN 0.487 nan 8.380 nan 0.000 0.424 166 A N 1.668 124.463 122.820 -0.042 0.000 1.908 166 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 166 A C 2.196 179.716 177.584 -0.106 0.000 1.181 166 A CA 1.069 53.069 52.037 -0.061 0.000 0.627 166 A CB -0.625 18.335 19.000 -0.066 0.000 0.818 166 A HN 0.125 nan 8.150 nan 0.000 0.445 167 L N -0.329 120.773 121.223 -0.202 0.000 2.083 167 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 167 L C 2.300 179.023 176.870 -0.245 0.000 1.083 167 L CA 2.330 56.919 54.840 -0.418 0.000 0.752 167 L CB -0.833 40.626 42.059 -1.000 0.000 0.899 167 L HN 0.493 nan 8.230 nan 0.000 0.433 168 K N -0.741 119.644 120.400 -0.027 0.000 2.026 168 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 168 K C 2.166 178.831 176.600 0.109 0.000 1.048 168 K CA 1.593 57.982 56.287 0.169 0.000 0.929 168 K CB -0.106 32.497 32.500 0.172 0.000 0.713 168 K HN 0.308 nan 8.250 nan 0.000 0.439 169 E N -0.033 120.194 120.200 0.044 0.000 2.072 169 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 169 E C 1.870 178.481 176.600 0.018 0.000 0.985 169 E CA 1.455 57.872 56.400 0.029 0.000 0.801 169 E CB 0.017 29.722 29.700 0.008 0.000 0.750 169 E HN 0.443 nan 8.360 nan 0.000 0.452 170 S N -0.224 115.469 115.700 -0.012 0.000 2.399 170 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 170 S C 1.048 175.639 174.600 -0.015 0.000 1.022 170 S CA 0.332 58.511 58.200 -0.035 0.000 0.983 170 S CB -0.709 62.447 63.200 -0.072 0.000 0.803 170 S HN 0.333 nan 8.310 nan 0.000 0.480 171 Y N 3.044 123.286 120.300 -0.096 0.000 2.610 171 Y HA 0.380 4.930 4.550 -0.000 0.000 0.332 171 Y C 0.239 176.119 175.900 -0.033 0.000 1.201 171 Y CA -0.094 57.980 58.100 -0.042 0.000 1.465 171 Y CB 0.052 38.566 38.460 0.090 0.000 1.283 171 Y HN 0.432 nan 8.280 nan 0.000 0.563 172 A N 5.687 128.108 122.820 -0.664 0.000 2.454 172 A HA 0.450 4.770 4.320 -0.000 0.000 0.302 172 A C -0.956 176.123 177.584 -0.841 0.000 1.079 172 A CA -0.968 50.769 52.037 -0.500 0.000 0.731 172 A CB 1.095 19.937 19.000 -0.264 0.000 1.299 172 A HN 0.777 nan 8.150 nan 0.000 0.413 173 E N 0.652 120.650 120.200 -0.337 0.000 2.354 173 E HA 0.258 4.608 4.350 -0.000 0.000 0.269 173 E C -0.344 176.201 176.600 -0.091 0.000 1.036 173 E CA 0.114 56.454 56.400 -0.101 0.000 0.876 173 E CB 0.311 30.087 29.700 0.127 0.000 1.009 173 E HN 0.655 nan 8.360 nan 0.000 0.416 174 N N -0.361 118.320 118.700 -0.032 0.000 2.878 174 N HA -0.217 4.523 4.740 -0.000 0.000 0.247 174 N C -0.628 174.874 175.510 -0.013 0.000 1.021 174 N CA 0.892 53.934 53.050 -0.012 0.000 0.873 174 N CB -1.887 36.594 38.487 -0.011 0.000 1.128 174 N HN 0.493 nan 8.380 nan 0.000 0.571 175 A N -0.221 122.563 122.820 -0.060 0.000 2.498 175 A HA 0.516 4.836 4.320 -0.000 0.000 0.239 175 A C 0.947 178.568 177.584 0.062 0.000 1.068 175 A CA 0.417 52.424 52.037 -0.051 0.000 0.766 175 A CB 0.352 19.270 19.000 -0.137 0.000 1.003 175 A HN 0.259 nan 8.150 nan 0.000 0.497 176 S N 0.216 115.953 115.700 0.062 0.000 2.652 176 S HA 0.248 4.718 4.470 -0.000 0.000 0.267 176 S C 1.507 176.130 174.600 0.037 0.000 1.201 176 S CA -0.243 58.049 58.200 0.155 0.000 0.996 176 S CB 0.444 63.703 63.200 0.098 0.000 1.054 176 S HN 0.776 nan 8.310 nan 0.000 0.561 177 L N 1.711 122.907 121.223 -0.045 0.000 2.012 177 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 177 L C 2.262 178.983 176.870 -0.248 0.000 1.073 177 L CA 2.205 56.770 54.840 -0.457 0.000 0.748 177 L CB -1.686 40.168 42.059 -0.341 0.000 0.891 177 L HN 0.851 nan 8.230 nan 0.000 0.431 178 T N -1.487 112.995 114.554 -0.120 0.000 2.737 178 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 178 T C 1.614 176.265 174.700 -0.082 0.000 1.038 178 T CA 1.361 63.408 62.100 -0.088 0.000 1.144 178 T CB -0.495 68.343 68.868 -0.051 0.000 0.866 178 T HN 0.371 nan 8.240 nan 0.000 0.434 179 D N 1.640 121.999 120.400 -0.068 0.000 2.097 179 D HA -0.001 4.639 4.640 -0.000 0.000 0.197 179 D C 2.496 178.747 176.300 -0.082 0.000 0.984 179 D CA 1.373 55.334 54.000 -0.066 0.000 0.826 179 D CB -0.359 40.408 40.800 -0.055 0.000 0.973 179 D HN 0.435 nan 8.370 nan 0.000 0.460 180 A N 1.150 123.914 122.820 -0.094 0.000 1.930 180 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 180 A C 2.143 179.666 177.584 -0.102 0.000 1.175 180 A CA 0.845 52.825 52.037 -0.094 0.000 0.627 180 A CB -0.565 18.392 19.000 -0.072 0.000 0.815 180 A HN 0.237 nan 8.150 nan 0.000 0.443 181 L N 0.062 121.205 121.223 -0.135 0.000 2.046 181 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 181 L C 2.248 179.068 176.870 -0.084 0.000 1.077 181 L CA 1.965 56.730 54.840 -0.125 0.000 0.747 181 L CB -0.785 41.187 42.059 -0.146 0.000 0.896 181 L HN 0.359 nan 8.230 nan 0.000 0.432 182 R N -0.500 119.955 120.500 -0.076 0.000 2.073 182 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 182 R C 2.411 178.674 176.300 -0.062 0.000 1.120 182 R CA 1.637 57.701 56.100 -0.060 0.000 0.967 182 R CB -0.438 29.829 30.300 -0.054 0.000 0.862 182 R HN 0.394 nan 8.270 nan 0.000 0.436 183 I N 0.840 121.367 120.570 -0.071 0.000 2.264 183 I HA -0.289 3.880 4.170 -0.000 0.000 0.248 183 I C 2.517 178.584 176.117 -0.082 0.000 1.111 183 I CA 1.160 62.413 61.300 -0.078 0.000 1.382 183 I CB -0.273 37.675 38.000 -0.086 0.000 1.060 183 I HN 0.223 nan 8.210 nan 0.000 0.418 184 A N 0.245 123.021 122.820 -0.074 0.000 1.877 184 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 184 A C 2.333 179.884 177.584 -0.054 0.000 1.186 184 A CA 1.775 53.772 52.037 -0.067 0.000 0.620 184 A CB -0.928 18.041 19.000 -0.052 0.000 0.822 184 A HN 0.250 nan 8.150 nan 0.000 0.443 185 V N -0.024 119.862 119.914 -0.047 0.000 2.407 185 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 185 V C 2.991 179.063 176.094 -0.037 0.000 1.055 185 V CA 1.853 64.132 62.300 -0.035 0.000 1.049 185 V CB -1.394 30.410 31.823 -0.032 0.000 0.662 185 V HN 0.608 nan 8.190 nan 0.000 0.455 186 A N 0.278 123.071 122.820 -0.046 0.000 1.877 186 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 186 A C 2.415 179.970 177.584 -0.048 0.000 1.186 186 A CA 1.991 54.001 52.037 -0.044 0.000 0.620 186 A CB -0.781 18.189 19.000 -0.049 0.000 0.822 186 A HN 0.574 nan 8.150 nan 0.000 0.443 187 A N -0.973 121.808 122.820 -0.066 0.000 2.015 187 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 187 A C 2.022 179.577 177.584 -0.049 0.000 1.163 187 A CA 1.432 53.425 52.037 -0.073 0.000 0.646 187 A CB -0.461 18.466 19.000 -0.121 0.000 0.806 187 A HN 0.392 nan 8.150 nan 0.000 0.448 188 L N -0.798 120.401 121.223 -0.040 0.000 2.017 188 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 188 L C 2.613 179.473 176.870 -0.017 0.000 1.073 188 L CA 1.995 56.821 54.840 -0.023 0.000 0.745 188 L CB -0.499 41.551 42.059 -0.016 0.000 0.894 188 L HN 0.330 nan 8.230 nan 0.000 0.432 189 R N -0.609 119.880 120.500 -0.019 0.000 2.066 189 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 189 R C 1.285 177.576 176.300 -0.015 0.000 1.131 189 R CA 0.774 56.865 56.100 -0.015 0.000 0.955 189 R CB -0.467 29.823 30.300 -0.016 0.000 0.851 189 R HN 0.389 nan 8.270 nan 0.000 0.432 206 A N 1.010 123.834 122.820 0.006 0.000 2.671 206 A HA 0.688 5.008 4.320 -0.000 0.000 0.265 206 A C 1.129 178.720 177.584 0.011 0.000 1.148 206 A CA 0.869 52.911 52.037 0.009 0.000 0.977 206 A CB 0.245 19.249 19.000 0.006 0.000 1.242 206 A HN 1.433 nan 8.150 nan 0.000 0.591 207 S N -0.780 114.927 115.700 0.011 0.000 2.663 207 S HA 0.643 5.113 4.470 -0.000 0.000 0.243 207 S C -0.379 174.232 174.600 0.018 0.000 1.009 207 S CA -0.202 58.005 58.200 0.013 0.000 0.988 207 S CB -0.296 62.909 63.200 0.009 0.000 0.896 207 S HN 0.116 nan 8.310 nan 0.000 0.502 208 L N 1.251 122.486 121.223 0.021 0.000 2.422 208 L HA 0.584 4.924 4.340 -0.000 0.000 0.264 208 L C -0.526 176.365 176.870 0.035 0.000 0.984 208 L CA -0.369 54.486 54.840 0.026 0.000 0.819 208 L CB 2.181 44.250 42.059 0.017 0.000 1.330 208 L HN 0.236 nan 8.230 nan 0.000 0.410 209 E N 1.439 121.668 120.200 0.049 0.000 2.166 209 E HA 0.744 5.094 4.350 -0.000 0.000 0.275 209 E C -1.702 174.938 176.600 0.067 0.000 0.941 209 E CA -0.542 55.897 56.400 0.064 0.000 0.784 209 E CB 1.619 31.372 29.700 0.087 0.000 1.115 209 E HN 0.387 nan 8.360 nan 0.000 0.399 210 V N 2.604 122.551 119.914 0.056 0.000 2.760 210 V HA 0.863 4.983 4.120 -0.000 0.000 0.309 210 V C -0.774 175.333 176.094 0.022 0.000 1.077 210 V CA -0.485 61.843 62.300 0.047 0.000 0.910 210 V CB 1.566 33.394 31.823 0.009 0.000 1.008 210 V HN 0.841 nan 8.190 nan 0.000 0.424 211 A N 3.474 126.316 122.820 0.036 0.000 2.612 211 A HA 0.975 5.295 4.320 -0.000 0.000 0.293 211 A C -1.192 176.390 177.584 -0.003 0.000 1.075 211 A CA -0.307 51.668 52.037 -0.103 0.000 0.680 211 A CB 2.153 20.975 19.000 -0.298 0.000 1.279 211 A HN 1.806 nan 8.150 nan 0.000 0.411 212 V N -1.355 118.486 119.914 -0.123 0.000 3.078 212 V HA 0.814 4.934 4.120 -0.000 0.000 0.311 212 V C -0.883 175.243 176.094 0.054 0.000 1.138 212 V CA -0.918 61.406 62.300 0.040 0.000 1.007 212 V CB 1.712 33.583 31.823 0.079 0.000 1.045 212 V HN 0.828 nan 8.190 nan 0.000 0.432 213 L N 2.400 123.736 121.223 0.187 0.000 2.255 213 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 213 L C -0.553 176.400 176.870 0.139 0.000 1.046 213 L CA -0.122 54.843 54.840 0.208 0.000 0.816 213 L CB 1.095 43.316 42.059 0.270 0.000 1.197 213 L HN 0.777 nan 8.230 nan 0.000 0.427 214 D N 2.683 123.150 120.400 0.112 0.000 2.380 214 D HA 0.277 4.917 4.640 -0.000 0.000 0.230 214 D C 0.844 177.193 176.300 0.083 0.000 1.154 214 D CA -0.185 53.870 54.000 0.092 0.000 0.859 214 D CB 1.937 42.789 40.800 0.086 0.000 1.045 214 D HN 0.554 nan 8.370 nan 0.000 0.495 215 A N 4.306 127.153 122.820 0.045 0.000 2.178 215 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 215 A C 1.775 179.430 177.584 0.119 0.000 1.157 215 A CA 0.703 52.771 52.037 0.052 0.000 0.689 215 A CB -0.376 18.615 19.000 -0.014 0.000 0.787 215 A HN 0.705 nan 8.150 nan 0.000 0.465 216 N N -0.914 117.860 118.700 0.123 0.000 2.336 216 N HA 0.017 4.757 4.740 -0.000 0.000 0.189 216 N C 0.296 175.947 175.510 0.234 0.000 1.113 216 N CA -0.097 53.076 53.050 0.205 0.000 0.858 216 N CB 0.114 38.681 38.487 0.132 0.000 0.970 216 N HN 0.366 nan 8.380 nan 0.000 0.471 217 R N 0.713 121.304 120.500 0.151 0.000 2.486 217 R HA 0.283 4.623 4.340 -0.000 0.000 0.286 217 R C -1.409 174.877 176.300 -0.024 0.000 0.999 217 R CA -1.579 54.541 56.100 0.034 0.000 0.993 217 R CB 1.213 31.536 30.300 0.040 0.000 1.084 217 R HN -0.027 nan 8.270 nan 0.000 0.487 218 P HA -0.147 nan 4.420 nan 0.000 0.215 218 P C 0.328 177.616 177.300 -0.020 0.000 1.157 218 P CA 1.507 64.422 63.100 -0.309 0.000 0.863 218 P CB 0.307 31.789 31.700 -0.362 0.000 0.787 219 R N -1.567 118.932 120.500 -0.002 0.000 2.610 219 R HA 0.205 4.545 4.340 -0.000 0.000 0.171 219 R C 0.668 176.997 176.300 0.048 0.000 0.892 219 R CA -0.083 56.045 56.100 0.047 0.000 1.086 219 R CB 0.637 30.950 30.300 0.022 0.000 1.320 219 R HN -0.105 nan 8.270 nan 0.000 0.582 220 R N 1.001 121.522 120.500 0.034 0.000 2.205 220 R HA 0.287 4.627 4.340 -0.000 0.000 0.342 220 R C 0.450 176.813 176.300 0.105 0.000 1.058 220 R CA 0.160 56.297 56.100 0.061 0.000 0.904 220 R CB 1.581 31.912 30.300 0.052 0.000 1.089 220 R HN 0.328 nan 8.270 nan 0.000 0.471 221 A N 4.706 127.607 122.820 0.135 0.000 1.898 221 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 221 A C 0.665 178.364 177.584 0.192 0.000 1.181 221 A CA 0.558 52.685 52.037 0.150 0.000 0.620 221 A CB -0.188 18.902 19.000 0.150 0.000 0.819 221 A HN 0.650 nan 8.150 nan 0.000 0.442 222 F N 1.408 121.421 119.950 0.104 0.000 2.607 222 F HA 0.313 4.840 4.527 -0.000 0.000 0.374 222 F C 0.830 176.689 175.800 0.098 0.000 1.104 222 F CA 0.704 58.778 58.000 0.124 0.000 1.296 222 F CB 0.438 39.506 39.000 0.113 0.000 1.085 222 F HN 0.451 nan 8.300 nan 0.000 0.584 223 R N 5.099 125.290 120.500 -0.516 0.000 2.579 223 R HA 0.465 4.805 4.340 -0.000 0.000 0.260 223 R C -1.772 174.270 176.300 -0.430 0.000 1.103 223 R CA -1.096 54.836 56.100 -0.280 0.000 0.942 223 R CB 1.058 31.310 30.300 -0.081 0.000 1.251 223 R HN 0.630 nan 8.270 nan 0.000 0.450 224 R N 2.554 122.925 120.500 -0.215 0.000 2.404 224 R HA 0.440 4.780 4.340 -0.000 0.000 0.291 224 R C -0.256 176.006 176.300 -0.062 0.000 1.025 224 R CA -0.525 55.498 56.100 -0.129 0.000 0.991 224 R CB 1.199 31.505 30.300 0.010 0.000 1.053 224 R HN 0.495 nan 8.270 nan 0.000 0.479 225 I N 2.068 122.608 120.570 -0.050 0.000 2.337 225 I HA 0.177 4.347 4.170 -0.000 0.000 0.285 225 I C 0.130 176.242 176.117 -0.009 0.000 1.041 225 I CA -0.118 61.165 61.300 -0.029 0.000 1.199 225 I CB 1.630 39.608 38.000 -0.038 0.000 1.370 225 I HN 0.516 nan 8.210 nan 0.000 0.470 226 T N 3.597 118.152 114.554 0.001 0.000 2.906 226 T HA 0.752 5.102 4.350 -0.000 0.000 0.295 226 T C 0.320 175.024 174.700 0.007 0.000 1.075 226 T CA 0.636 62.742 62.100 0.010 0.000 1.005 226 T CB 1.668 70.549 68.868 0.021 0.000 1.136 226 T HN 0.953 nan 8.240 nan 0.000 0.498 227 G N 2.446 111.251 108.800 0.009 0.000 2.531 227 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.274 227 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.274 227 G C 1.252 176.153 174.900 0.002 0.000 1.159 227 G CA 0.964 46.068 45.100 0.007 0.000 0.969 227 G HN 1.576 nan 8.290 nan 0.000 0.554 228 S N 0.619 116.320 115.700 0.002 0.000 2.370 228 S HA 0.028 4.498 4.470 -0.000 0.000 0.226 228 S C 2.740 177.339 174.600 -0.003 0.000 1.033 228 S CA 2.639 60.839 58.200 -0.000 0.000 1.011 228 S CB -0.800 62.400 63.200 0.001 0.000 0.852 228 S HN 1.969 nan 8.310 nan 0.000 0.457 229 A N 1.520 124.338 122.820 -0.003 0.000 2.070 229 A HA 0.018 4.338 4.320 -0.000 0.000 0.220 229 A C 2.084 179.661 177.584 -0.011 0.000 1.159 229 A CA 1.180 53.213 52.037 -0.007 0.000 0.656 229 A CB -0.653 18.344 19.000 -0.006 0.000 0.800 229 A HN 0.401 nan 8.150 nan 0.000 0.453 230 L N -0.376 120.841 121.223 -0.009 0.000 2.046 230 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 230 L C 2.386 179.246 176.870 -0.015 0.000 1.077 230 L CA 2.640 57.472 54.840 -0.013 0.000 0.747 230 L CB -0.951 41.105 42.059 -0.006 0.000 0.896 230 L HN 0.540 nan 8.230 nan 0.000 0.432 231 Q N -0.693 119.101 119.800 -0.011 0.000 2.172 231 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 231 Q C 2.099 178.090 176.000 -0.015 0.000 0.964 231 Q CA 1.541 57.337 55.803 -0.012 0.000 0.855 231 Q CB -0.196 28.537 28.738 -0.008 0.000 0.918 231 Q HN 0.534 nan 8.270 nan 0.000 0.444 232 A N 0.009 122.821 122.820 -0.014 0.000 1.902 232 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 232 A C 1.884 179.456 177.584 -0.020 0.000 1.181 232 A CA 1.415 53.443 52.037 -0.014 0.000 0.623 232 A CB -0.657 18.337 19.000 -0.011 0.000 0.818 232 A HN 0.422 nan 8.150 nan 0.000 0.443 233 L N -0.577 120.631 121.223 -0.026 0.000 2.056 233 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 233 L C 1.558 178.405 176.870 -0.039 0.000 1.078 233 L CA 0.736 55.554 54.840 -0.037 0.000 0.749 233 L CB -0.890 41.138 42.059 -0.052 0.000 0.901 233 L HN 0.494 nan 8.230 nan 0.000 0.433 234 L N 0.000 121.202 121.223 -0.036 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 234 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502