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 3i59_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMDEILARA GIFQGVEXXX XXXXTKQLQP VDFPRGHTVF AEGEPGDRLY DATA SEQUENCE IIISGKVKIG RRAPDGRENL LTIMGPSDMF GELSIFDPGP RTSSATTITE DATA SEQUENCE VRAVSMDRDA LRSWIADRPE ISEQLLRVLA RRLRRTNNNL ADLXXXDVPG DATA SEQUENCE RVAKQLLQLA QRFGTXXXXX LRVTHDLTQE EIAQLVGASR ETVNKALADF DATA SEQUENCE AHRGWIRLEG KSVLISD 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.641 174.600 0.068 0.000 1.055 -1 S CA 0.000 58.222 58.200 0.037 0.000 1.107 -1 S CB 0.000 63.215 63.200 0.025 0.000 0.593 0 H N 0.666 119.748 119.070 0.019 0.000 2.388 0 H HA 0.341 4.897 4.556 -0.001 0.000 0.304 0 H C 2.025 177.378 175.328 0.041 0.000 1.049 0 H CA 1.530 57.595 56.048 0.029 0.000 1.371 0 H CB -0.066 29.714 29.762 0.030 0.000 1.436 0 H HN 0.407 nan 8.280 nan 0.000 0.544 1 M N 0.782 120.435 119.600 0.089 0.000 2.149 1 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 1 M C 1.861 178.157 176.300 -0.007 0.000 1.064 1 M CA 2.565 57.894 55.300 0.048 0.000 1.102 1 M CB -0.491 32.169 32.600 0.101 0.000 1.369 1 M HN 0.520 nan 8.290 nan 0.000 0.408 2 D N -0.091 120.300 120.400 -0.015 0.000 2.219 2 D HA -0.209 4.430 4.640 -0.001 0.000 0.205 2 D C 1.815 178.080 176.300 -0.059 0.000 0.970 2 D CA 1.491 55.466 54.000 -0.042 0.000 0.851 2 D CB -0.650 40.126 40.800 -0.039 0.000 0.943 2 D HN 0.801 nan 8.370 nan 0.000 0.488 3 E N -0.492 119.653 120.200 -0.091 0.000 2.033 3 E HA -0.104 4.245 4.350 -0.001 0.000 0.189 3 E C 2.198 178.749 176.600 -0.083 0.000 0.979 3 E CA 0.620 56.962 56.400 -0.097 0.000 0.802 3 E CB 0.045 29.662 29.700 -0.139 0.000 0.763 3 E HN 0.389 nan 8.360 nan 0.000 0.449 4 I N 1.474 121.956 120.570 -0.147 0.000 2.127 4 I HA -0.275 3.894 4.170 -0.001 0.000 0.241 4 I C 2.545 178.698 176.117 0.062 0.000 1.075 4 I CA 0.951 62.218 61.300 -0.053 0.000 1.334 4 I CB -1.396 36.563 38.000 -0.068 0.000 1.040 4 I HN 0.264 nan 8.210 nan 0.000 0.405 5 L N 1.068 122.350 121.223 0.097 0.000 2.129 5 L HA -0.151 4.189 4.340 -0.001 0.000 0.212 5 L C 2.621 179.668 176.870 0.295 0.000 1.087 5 L CA 1.948 56.932 54.840 0.241 0.000 0.757 5 L CB -1.627 40.569 42.059 0.229 0.000 0.896 5 L HN 0.264 nan 8.230 nan 0.000 0.434 6 A N -0.210 122.677 122.820 0.113 0.000 2.067 6 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 6 A C 2.066 179.733 177.584 0.139 0.000 1.158 6 A CA 1.237 53.324 52.037 0.083 0.000 0.661 6 A CB -0.490 18.506 19.000 -0.007 0.000 0.801 6 A HN 0.559 nan 8.150 nan 0.000 0.452 7 R N -0.738 119.838 120.500 0.126 0.000 2.609 7 R HA 0.573 4.913 4.340 -0.001 0.000 0.326 7 R C 0.026 176.397 176.300 0.119 0.000 1.090 7 R CA 0.371 56.534 56.100 0.105 0.000 1.072 7 R CB -0.167 30.171 30.300 0.064 0.000 1.330 7 R HN 0.207 nan 8.270 nan 0.000 0.572 8 A N 0.076 123.000 122.820 0.172 0.000 2.310 8 A HA 0.521 4.841 4.320 -0.001 0.000 0.299 8 A C 1.299 178.929 177.584 0.076 0.000 1.147 8 A CA -0.185 51.926 52.037 0.123 0.000 0.818 8 A CB 1.045 20.124 19.000 0.133 0.000 1.096 8 A HN 0.409 nan 8.150 nan 0.000 0.495 9 G N 1.335 110.157 108.800 0.037 0.000 2.503 9 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.221 9 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.221 9 G C 1.269 176.160 174.900 -0.015 0.000 1.131 9 G CA 1.331 46.444 45.100 0.022 0.000 0.756 9 G HN 0.865 nan 8.290 nan 0.000 0.572 10 I N -1.209 119.287 120.570 -0.124 0.000 2.850 10 I HA 0.069 4.239 4.170 -0.001 0.000 0.266 10 I C 1.161 177.123 176.117 -0.259 0.000 1.257 10 I CA 0.792 61.938 61.300 -0.257 0.000 1.465 10 I CB 0.017 37.754 38.000 -0.438 0.000 1.091 10 I HN 0.236 nan 8.210 nan 0.000 0.467 11 F N -0.717 119.283 119.950 0.084 0.000 2.729 11 F HA 0.201 4.728 4.527 -0.001 0.000 0.315 11 F C 0.824 176.641 175.800 0.028 0.000 1.102 11 F CA -0.831 57.200 58.000 0.052 0.000 1.204 11 F CB 0.298 39.328 39.000 0.050 0.000 1.052 11 F HN -0.037 nan 8.300 nan 0.000 0.551 12 Q N 2.270 122.177 119.800 0.179 0.000 2.430 12 Q HA 0.358 4.697 4.340 -0.001 0.000 0.263 12 Q C -0.091 175.966 176.000 0.095 0.000 1.319 12 Q CA 0.607 56.476 55.803 0.110 0.000 0.926 12 Q CB -0.488 28.292 28.738 0.070 0.000 1.522 12 Q HN 0.439 nan 8.270 nan 0.000 0.506 13 G N 0.795 109.647 108.800 0.087 0.000 2.249 13 G HA2 0.218 4.178 3.960 -0.001 0.000 0.252 13 G HA3 0.218 4.178 3.960 -0.001 0.000 0.252 13 G C -1.066 173.853 174.900 0.031 0.000 1.697 13 G CA -0.367 44.767 45.100 0.057 0.000 0.916 13 G HN 0.426 nan 8.290 nan 0.000 0.725 14 V N 0.344 120.258 119.914 -0.000 0.000 2.771 14 V HA 0.659 4.778 4.120 -0.001 0.000 0.355 14 V C 0.829 176.898 176.094 -0.040 0.000 1.289 14 V CA 0.830 63.110 62.300 -0.034 0.000 1.231 14 V CB -0.174 31.629 31.823 -0.032 0.000 1.396 14 V HN 1.261 nan 8.190 nan 0.000 0.628 24 K N -1.273 118.993 120.400 -0.222 0.000 3.510 24 K HA 0.467 4.786 4.320 -0.001 0.000 0.275 24 K C 0.150 176.669 176.600 -0.135 0.000 1.094 24 K CA 2.397 58.512 56.287 -0.287 0.000 0.822 24 K CB -2.983 29.190 32.500 -0.546 0.000 1.351 24 K HN 2.393 nan 8.250 nan 0.000 0.458 25 Q N 0.592 120.364 119.800 -0.046 0.000 2.222 25 Q HA 0.886 5.226 4.340 -0.001 0.000 0.252 25 Q C 1.354 177.417 176.000 0.105 0.000 0.926 25 Q CA -0.181 55.648 55.803 0.043 0.000 0.899 25 Q CB 0.802 29.554 28.738 0.024 0.000 1.250 25 Q HN 1.301 nan 8.270 nan 0.000 0.441 26 L N -1.717 119.605 121.223 0.164 0.000 3.223 26 L HA 0.872 5.212 4.340 -0.001 0.000 0.168 26 L C 0.798 177.737 176.870 0.115 0.000 1.239 26 L CA 0.313 55.271 54.840 0.196 0.000 0.856 26 L CB -0.064 42.181 42.059 0.309 0.000 1.415 26 L HN 1.028 nan 8.230 nan 0.000 0.562 27 Q N 1.204 121.061 119.800 0.095 0.000 3.534 27 Q HA 0.371 4.711 4.340 -0.001 0.000 0.139 27 Q C -3.060 172.964 176.000 0.040 0.000 0.951 27 Q CA -0.940 54.897 55.803 0.055 0.000 1.317 27 Q CB -1.931 26.832 28.738 0.041 0.000 1.398 27 Q HN 0.424 nan 8.270 nan 0.000 0.621 28 P HA 0.886 nan 4.420 nan 0.000 0.301 28 P C -0.766 176.518 177.300 -0.027 0.000 1.309 28 P CA -0.635 62.481 63.100 0.026 0.000 0.782 28 P CB 2.027 33.755 31.700 0.046 0.000 1.282 29 V N -0.477 119.397 119.914 -0.066 0.000 2.925 29 V HA 0.440 4.559 4.120 -0.001 0.000 0.311 29 V C -1.688 174.202 176.094 -0.340 0.000 1.104 29 V CA -0.678 61.487 62.300 -0.225 0.000 0.954 29 V CB 2.092 33.730 31.823 -0.309 0.000 1.022 29 V HN 0.412 nan 8.190 nan 0.000 0.427 30 D N 4.647 124.807 120.400 -0.399 0.000 2.193 30 D HA 0.559 5.198 4.640 -0.001 0.000 0.244 30 D C -1.053 174.952 176.300 -0.491 0.000 1.064 30 D CA 0.579 54.394 54.000 -0.309 0.000 0.845 30 D CB 1.366 42.068 40.800 -0.164 0.000 1.148 30 D HN 0.435 nan 8.370 nan 0.000 0.464 31 F N 2.074 121.985 119.950 -0.065 0.000 2.529 31 F HA 0.373 4.899 4.527 -0.001 0.000 0.320 31 F C -1.948 173.789 175.800 -0.104 0.000 1.118 31 F CA -2.155 55.754 58.000 -0.152 0.000 0.915 31 F CB 2.356 41.313 39.000 -0.072 0.000 1.161 31 F HN 0.078 nan 8.300 nan 0.000 0.445 32 P HA 0.111 nan 4.420 nan 0.000 0.274 32 P C -0.118 177.225 177.300 0.073 0.000 1.246 32 P CA -0.567 62.562 63.100 0.048 0.000 0.795 32 P CB 0.649 32.364 31.700 0.026 0.000 1.006 33 R N 0.530 121.052 120.500 0.036 0.000 2.811 33 R HA 0.342 4.681 4.340 -0.001 0.000 0.265 33 R C 1.399 177.715 176.300 0.026 0.000 1.026 33 R CA 0.903 57.013 56.100 0.016 0.000 1.142 33 R CB -1.604 28.692 30.300 -0.007 0.000 1.027 33 R HN 0.979 nan 8.270 nan 0.000 0.465 34 G N 0.853 109.650 108.800 -0.004 0.000 2.168 34 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.257 34 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.257 34 G C 0.080 174.984 174.900 0.007 0.000 0.997 34 G CA 0.832 45.924 45.100 -0.014 0.000 0.708 34 G HN 1.017 nan 8.290 nan 0.000 0.520 35 H N 0.553 119.560 119.070 -0.104 0.000 2.489 35 H HA 0.470 5.026 4.556 -0.001 0.000 0.322 35 H C -0.311 174.878 175.328 -0.231 0.000 1.091 35 H CA 0.171 56.144 56.048 -0.126 0.000 1.291 35 H CB 0.965 30.680 29.762 -0.078 0.000 1.436 35 H HN 0.039 nan 8.280 nan 0.000 0.480 36 T N 6.284 120.414 114.554 -0.707 0.000 2.776 36 T HA 0.052 4.401 4.350 -0.001 0.000 0.292 36 T C 1.738 175.882 174.700 -0.926 0.000 0.921 36 T CA -0.396 61.314 62.100 -0.650 0.000 1.038 36 T CB 0.352 68.994 68.868 -0.376 0.000 0.910 36 T HN 0.458 nan 8.240 nan 0.000 0.536 37 V N 3.698 123.094 119.914 -0.864 0.000 2.427 37 V HA 0.046 4.165 4.120 -0.001 0.000 0.248 37 V C 0.476 176.334 176.094 -0.394 0.000 1.051 37 V CA 1.394 63.222 62.300 -0.786 0.000 1.048 37 V CB -0.818 30.424 31.823 -0.969 0.000 0.666 37 V HN 0.910 nan 8.190 nan 0.000 0.456 38 F N -2.648 117.163 119.950 -0.231 0.000 2.770 38 F HA 0.813 5.339 4.527 -0.001 0.000 0.313 38 F C -0.765 174.967 175.800 -0.114 0.000 1.154 38 F CA -1.484 56.447 58.000 -0.116 0.000 0.923 38 F CB 0.725 39.714 39.000 -0.019 0.000 1.301 38 F HN -0.169 nan 8.300 nan 0.000 0.449 39 A N 0.450 123.432 122.820 0.270 0.000 2.340 39 A HA 0.593 4.913 4.320 -0.001 0.000 0.331 39 A C -0.488 177.203 177.584 0.179 0.000 1.140 39 A CA -0.763 51.361 52.037 0.145 0.000 0.801 39 A CB 1.062 20.086 19.000 0.040 0.000 1.234 39 A HN 0.952 nan 8.150 nan 0.000 0.469 40 E N 0.495 120.769 120.200 0.123 0.000 2.652 40 E HA 0.245 4.595 4.350 -0.001 0.000 0.255 40 E C 1.253 177.877 176.600 0.040 0.000 0.952 40 E CA 1.501 57.950 56.400 0.080 0.000 0.947 40 E CB -0.027 29.701 29.700 0.048 0.000 0.912 40 E HN 1.559 nan 8.360 nan 0.000 0.489 41 G N 3.381 112.191 108.800 0.017 0.000 2.232 41 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.226 41 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.226 41 G C 0.080 174.973 174.900 -0.010 0.000 0.996 41 G CA 0.293 45.392 45.100 -0.000 0.000 0.626 41 G HN 0.707 nan 8.290 nan 0.000 0.509 42 E N 1.231 121.427 120.200 -0.007 0.000 2.342 42 E HA 0.587 4.936 4.350 -0.001 0.000 0.257 42 E C -2.808 173.761 176.600 -0.051 0.000 1.150 42 E CA -2.082 54.310 56.400 -0.014 0.000 0.926 42 E CB 1.096 30.804 29.700 0.013 0.000 1.074 42 E HN 0.182 nan 8.360 nan 0.000 0.449 43 P HA 0.180 nan 4.420 nan 0.000 0.275 43 P C -0.551 176.686 177.300 -0.104 0.000 1.227 43 P CA -0.129 62.931 63.100 -0.068 0.000 0.781 43 P CB 1.092 32.767 31.700 -0.043 0.000 0.906 44 G N 0.752 109.460 108.800 -0.154 0.000 2.400 44 G HA2 0.456 4.416 3.960 -0.001 0.000 0.333 44 G HA3 0.456 4.416 3.960 -0.001 0.000 0.333 44 G C -0.724 174.086 174.900 -0.150 0.000 1.143 44 G CA -0.200 44.779 45.100 -0.202 0.000 0.914 44 G HN 0.411 nan 8.290 nan 0.000 0.480 45 D N -0.698 119.623 120.400 -0.131 0.000 2.740 45 D HA 0.132 4.771 4.640 -0.001 0.000 0.305 45 D C 0.195 176.394 176.300 -0.168 0.000 1.583 45 D CA -0.330 53.589 54.000 -0.136 0.000 0.790 45 D CB 0.126 40.871 40.800 -0.092 0.000 1.187 45 D HN 0.348 nan 8.370 nan 0.000 0.447 46 R N 0.476 120.859 120.500 -0.194 0.000 2.564 46 R HA 0.507 4.846 4.340 -0.001 0.000 0.284 46 R C -1.316 174.755 176.300 -0.381 0.000 1.031 46 R CA -0.825 55.087 56.100 -0.313 0.000 0.904 46 R CB 1.214 31.341 30.300 -0.289 0.000 1.199 46 R HN 0.096 nan 8.270 nan 0.000 0.443 47 L N 0.628 121.541 121.223 -0.517 0.000 2.352 47 L HA 0.716 5.056 4.340 -0.001 0.000 0.269 47 L C -1.422 175.011 176.870 -0.729 0.000 1.034 47 L CA -0.533 54.028 54.840 -0.465 0.000 0.806 47 L CB 0.924 42.755 42.059 -0.379 0.000 1.244 47 L HN 0.446 nan 8.230 nan 0.000 0.447 48 Y N 1.441 121.413 120.300 -0.546 0.000 2.477 48 Y HA 0.734 5.283 4.550 -0.001 0.000 0.347 48 Y C -0.550 175.105 175.900 -0.407 0.000 0.981 48 Y CA -0.693 57.075 58.100 -0.554 0.000 1.033 48 Y CB 2.115 39.991 38.460 -0.973 0.000 1.245 48 Y HN 0.488 nan 8.280 nan 0.000 0.455 49 I N 4.378 124.939 120.570 -0.014 0.000 2.410 49 I HA 0.369 4.539 4.170 -0.001 0.000 0.286 49 I C -0.634 175.594 176.117 0.186 0.000 1.009 49 I CA -0.537 60.813 61.300 0.084 0.000 1.111 49 I CB 1.203 39.249 38.000 0.076 0.000 1.262 49 I HN 0.450 nan 8.210 nan 0.000 0.443 50 I N 6.407 127.127 120.570 0.251 0.000 2.618 50 I HA 0.071 4.241 4.170 -0.001 0.000 0.284 50 I C 0.918 177.158 176.117 0.205 0.000 1.146 50 I CA 0.479 61.938 61.300 0.266 0.000 1.425 50 I CB 0.944 39.113 38.000 0.283 0.000 1.383 50 I HN 0.650 nan 8.210 nan 0.000 0.562 51 I N 3.154 123.840 120.570 0.192 0.000 2.947 51 I HA 0.028 4.198 4.170 -0.001 0.000 0.263 51 I C 0.937 177.160 176.117 0.176 0.000 1.130 51 I CA 0.733 62.135 61.300 0.169 0.000 1.448 51 I CB 0.228 38.326 38.000 0.164 0.000 1.222 51 I HN 0.520 nan 8.210 nan 0.000 0.453 52 S N -0.423 115.378 115.700 0.167 0.000 2.549 52 S HA 0.721 5.191 4.470 -0.001 0.000 0.280 52 S C -0.429 174.240 174.600 0.114 0.000 1.109 52 S CA 0.036 58.322 58.200 0.142 0.000 0.905 52 S CB 1.422 64.697 63.200 0.125 0.000 1.081 52 S HN 0.619 nan 8.310 nan 0.000 0.477 53 G N 3.179 112.022 108.800 0.072 0.000 2.603 53 G HA2 0.008 3.968 3.960 -0.001 0.000 0.686 53 G HA3 0.008 3.968 3.960 -0.001 0.000 0.686 53 G C -1.664 173.236 174.900 -0.000 0.000 1.286 53 G CA -0.833 44.282 45.100 0.025 0.000 0.871 53 G HN 0.763 nan 8.290 nan 0.000 0.568 54 K N -1.049 119.309 120.400 -0.069 0.000 2.267 54 K HA 0.790 5.110 4.320 -0.001 0.000 0.246 54 K C -0.700 175.829 176.600 -0.118 0.000 0.954 54 K CA -0.957 55.269 56.287 -0.103 0.000 0.824 54 K CB 2.757 35.120 32.500 -0.229 0.000 1.167 54 K HN 0.548 nan 8.250 nan 0.000 0.431 55 V N 2.066 121.889 119.914 -0.151 0.000 2.686 55 V HA 0.279 4.398 4.120 -0.001 0.000 0.306 55 V C -0.966 174.973 176.094 -0.258 0.000 1.065 55 V CA -1.101 61.024 62.300 -0.291 0.000 0.894 55 V CB 1.849 33.337 31.823 -0.558 0.000 1.004 55 V HN 0.761 nan 8.190 nan 0.000 0.424 56 K N 3.622 123.870 120.400 -0.252 0.000 2.156 56 K HA 0.750 5.070 4.320 -0.001 0.000 0.271 56 K C -1.262 175.191 176.600 -0.245 0.000 0.995 56 K CA -0.679 55.496 56.287 -0.187 0.000 0.890 56 K CB 1.781 34.205 32.500 -0.127 0.000 1.073 56 K HN 0.322 nan 8.250 nan 0.000 0.454 57 I N 2.432 122.898 120.570 -0.172 0.000 2.330 57 I HA 0.344 4.514 4.170 -0.001 0.000 0.289 57 I C 0.190 176.262 176.117 -0.075 0.000 1.001 57 I CA -0.554 60.661 61.300 -0.142 0.000 1.193 57 I CB 1.029 38.983 38.000 -0.075 0.000 1.345 57 I HN 0.897 nan 8.210 nan 0.000 0.461 58 G N 6.010 114.768 108.800 -0.071 0.000 2.482 58 G HA2 0.756 4.716 3.960 -0.001 0.000 0.317 58 G HA3 0.756 4.716 3.960 -0.001 0.000 0.317 58 G C -1.004 173.888 174.900 -0.014 0.000 1.241 58 G CA -0.729 44.345 45.100 -0.043 0.000 0.967 58 G HN 0.499 nan 8.290 nan 0.000 0.482 59 R N 0.807 121.303 120.500 -0.006 0.000 2.807 59 R HA 0.496 4.835 4.340 -0.001 0.000 0.276 59 R C -0.768 175.531 176.300 -0.001 0.000 0.979 59 R CA -0.995 55.108 56.100 0.005 0.000 0.928 59 R CB 1.520 31.826 30.300 0.011 0.000 1.191 59 R HN 0.352 nan 8.270 nan 0.000 0.471 60 R N 1.862 122.363 120.500 0.001 0.000 2.248 60 R HA 0.276 4.615 4.340 -0.001 0.000 0.328 60 R C -0.674 175.625 176.300 -0.002 0.000 1.067 60 R CA -0.000 56.098 56.100 -0.002 0.000 0.924 60 R CB 0.925 31.225 30.300 -0.001 0.000 1.013 60 R HN 0.684 nan 8.270 nan 0.000 0.454 61 A N 5.893 128.711 122.820 -0.004 0.000 2.322 61 A HA 0.403 4.723 4.320 -0.001 0.000 0.269 61 A C -1.466 176.116 177.584 -0.003 0.000 1.094 61 A CA -1.248 50.788 52.037 -0.003 0.000 0.807 61 A CB 0.356 19.354 19.000 -0.004 0.000 1.047 61 A HN 0.443 nan 8.150 nan 0.000 0.487 62 P HA -0.107 nan 4.420 nan 0.000 0.220 62 P C 0.350 177.648 177.300 -0.003 0.000 1.148 62 P CA 1.331 64.430 63.100 -0.002 0.000 0.803 62 P CB 0.046 31.745 31.700 -0.002 0.000 0.782 63 D N -1.653 118.745 120.400 -0.004 0.000 2.324 63 D HA 0.077 4.716 4.640 -0.001 0.000 0.235 63 D C 1.424 177.720 176.300 -0.005 0.000 1.095 63 D CA 0.569 54.567 54.000 -0.004 0.000 0.871 63 D CB -0.889 39.909 40.800 -0.004 0.000 0.906 63 D HN 0.232 nan 8.370 nan 0.000 0.522 64 G N -0.520 108.277 108.800 -0.006 0.000 2.205 64 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.261 64 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.261 64 G C 0.780 175.675 174.900 -0.009 0.000 0.980 64 G CA 0.479 45.575 45.100 -0.007 0.000 0.632 64 G HN 0.845 nan 8.290 nan 0.000 0.533 65 R N 0.502 120.997 120.500 -0.008 0.000 2.652 65 R HA 0.747 5.086 4.340 -0.001 0.000 0.271 65 R C 0.243 176.536 176.300 -0.011 0.000 1.129 65 R CA 0.329 56.423 56.100 -0.010 0.000 1.200 65 R CB 0.205 30.499 30.300 -0.009 0.000 1.146 65 R HN 0.400 nan 8.270 nan 0.000 0.581 66 E N 1.316 121.508 120.200 -0.014 0.000 2.114 66 E HA 0.173 4.522 4.350 -0.001 0.000 0.266 66 E C -1.066 175.526 176.600 -0.014 0.000 0.896 66 E CA -0.654 55.736 56.400 -0.016 0.000 0.750 66 E CB 0.987 30.672 29.700 -0.025 0.000 1.121 66 E HN 0.659 nan 8.360 nan 0.000 0.413 67 N N 3.313 122.007 118.700 -0.010 0.000 2.405 67 N HA 0.111 4.851 4.740 -0.001 0.000 0.260 67 N C -0.388 175.115 175.510 -0.011 0.000 1.152 67 N CA -0.029 53.016 53.050 -0.008 0.000 0.948 67 N CB 0.644 39.129 38.487 -0.003 0.000 1.111 67 N HN 0.233 nan 8.380 nan 0.000 0.485 68 L N 3.656 124.871 121.223 -0.013 0.000 2.361 68 L HA 0.097 4.436 4.340 -0.001 0.000 0.278 68 L C 1.274 178.140 176.870 -0.008 0.000 1.113 68 L CA -0.229 54.600 54.840 -0.017 0.000 0.849 68 L CB 0.659 42.707 42.059 -0.019 0.000 1.155 68 L HN 0.589 nan 8.230 nan 0.000 0.452 69 L N 1.759 122.979 121.223 -0.006 0.000 2.127 69 L HA 0.105 4.444 4.340 -0.001 0.000 0.203 69 L C 1.054 177.928 176.870 0.008 0.000 1.080 69 L CA 0.907 55.749 54.840 0.004 0.000 0.768 69 L CB -0.095 41.971 42.059 0.012 0.000 0.924 69 L HN 0.670 nan 8.230 nan 0.000 0.444 70 T N -1.072 113.484 114.554 0.004 0.000 2.769 70 T HA 0.466 4.816 4.350 -0.001 0.000 0.306 70 T C -1.710 172.998 174.700 0.015 0.000 1.400 70 T CA -0.545 61.565 62.100 0.017 0.000 1.007 70 T CB 1.616 70.500 68.868 0.027 0.000 1.392 70 T HN -0.148 nan 8.240 nan 0.000 0.500 71 I N 3.983 124.590 120.570 0.061 0.000 2.359 71 I HA 0.375 4.545 4.170 -0.001 0.000 0.284 71 I C 0.090 176.304 176.117 0.161 0.000 1.018 71 I CA -0.743 60.617 61.300 0.100 0.000 1.173 71 I CB 1.216 39.337 38.000 0.202 0.000 1.326 71 I HN 0.616 nan 8.210 nan 0.000 0.462 72 M N 4.562 124.211 119.600 0.080 0.000 2.250 72 M HA 0.506 4.985 4.480 -0.001 0.000 0.344 72 M C 0.706 177.135 176.300 0.216 0.000 1.150 72 M CA 0.005 55.385 55.300 0.134 0.000 1.147 72 M CB 1.305 33.948 32.600 0.072 0.000 1.498 72 M HN 0.707 nan 8.290 nan 0.000 0.461 73 G N 2.219 111.201 108.800 0.304 0.000 3.135 73 G HA2 0.703 4.662 3.960 -0.001 0.000 0.278 73 G HA3 0.703 4.662 3.960 -0.001 0.000 0.278 73 G C -3.066 171.989 174.900 0.259 0.000 1.302 73 G CA -1.080 44.218 45.100 0.329 0.000 0.880 73 G HN 0.354 nan 8.290 nan 0.000 0.574 74 P HA 0.232 nan 4.420 nan 0.000 0.262 74 P C 0.265 177.665 177.300 0.166 0.000 1.182 74 P CA 1.139 64.354 63.100 0.191 0.000 0.761 74 P CB 1.245 33.050 31.700 0.176 0.000 0.795 75 S N -0.585 115.209 115.700 0.157 0.000 2.154 75 S HA -0.122 4.348 4.470 -0.001 0.000 0.247 75 S C 0.339 175.024 174.600 0.141 0.000 1.170 75 S CA 0.971 59.255 58.200 0.140 0.000 1.419 75 S CB -1.633 61.635 63.200 0.113 0.000 1.768 75 S HN 0.580 nan 8.310 nan 0.000 0.587 76 D N 0.959 121.460 120.400 0.167 0.000 2.344 76 D HA 0.462 5.102 4.640 -0.001 0.000 0.244 76 D C 0.146 176.567 176.300 0.202 0.000 1.134 76 D CA 0.145 54.249 54.000 0.174 0.000 0.930 76 D CB 0.484 41.400 40.800 0.194 0.000 1.175 76 D HN 0.413 nan 8.370 nan 0.000 0.437 77 M N 1.964 121.670 119.600 0.176 0.000 2.436 77 M HA 0.495 4.975 4.480 -0.001 0.000 0.331 77 M C -1.578 174.877 176.300 0.259 0.000 1.135 77 M CA -0.677 54.707 55.300 0.140 0.000 0.987 77 M CB 1.073 33.704 32.600 0.052 0.000 1.687 77 M HN 0.396 nan 8.290 nan 0.000 0.445 78 F N 1.273 121.306 119.950 0.138 0.000 2.643 78 F HA 0.864 5.391 4.527 -0.001 0.000 0.314 78 F C 0.355 176.294 175.800 0.232 0.000 1.096 78 F CA -0.300 57.796 58.000 0.161 0.000 0.953 78 F CB 1.143 40.229 39.000 0.144 0.000 1.345 78 F HN 0.761 nan 8.300 nan 0.000 0.468 79 G N 0.673 109.692 108.800 0.366 0.000 2.157 79 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.248 79 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.248 79 G C 0.766 175.578 174.900 -0.147 0.000 0.979 79 G CA 0.435 45.635 45.100 0.166 0.000 0.650 79 G HN 1.080 nan 8.290 nan 0.000 0.529 80 E N 0.818 120.902 120.200 -0.193 0.000 2.285 80 E HA 0.082 4.432 4.350 -0.001 0.000 0.194 80 E C 2.482 178.646 176.600 -0.726 0.000 0.997 80 E CA 0.662 56.738 56.400 -0.540 0.000 0.845 80 E CB -0.448 29.020 29.700 -0.387 0.000 0.782 80 E HN 0.540 nan 8.360 nan 0.000 0.491 81 L N 1.052 122.106 121.223 -0.282 0.000 2.083 81 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 81 L C 2.254 179.015 176.870 -0.181 0.000 1.083 81 L CA 1.480 56.239 54.840 -0.135 0.000 0.752 81 L CB -0.371 41.674 42.059 -0.023 0.000 0.899 81 L HN 0.077 nan 8.230 nan 0.000 0.433 82 S N -0.539 115.020 115.700 -0.236 0.000 2.562 82 S HA 0.098 4.568 4.470 -0.001 0.000 0.221 82 S C 1.857 176.316 174.600 -0.234 0.000 0.975 82 S CA 0.378 58.453 58.200 -0.207 0.000 0.918 82 S CB 0.103 63.166 63.200 -0.228 0.000 0.772 82 S HN 0.286 nan 8.310 nan 0.000 0.531 83 I N 0.257 120.597 120.570 -0.384 0.000 2.277 83 I HA -0.072 4.097 4.170 -0.001 0.000 0.243 83 I C 1.528 177.538 176.117 -0.180 0.000 1.094 83 I CA 1.260 62.340 61.300 -0.367 0.000 1.393 83 I CB -0.315 37.324 38.000 -0.601 0.000 1.078 83 I HN 0.266 nan 8.210 nan 0.000 0.417 84 F N 0.618 120.535 119.950 -0.055 0.000 2.234 84 F HA -0.021 4.505 4.527 -0.000 0.000 0.296 84 F C 1.026 176.806 175.800 -0.034 0.000 1.089 84 F CA 0.396 58.372 58.000 -0.040 0.000 1.343 84 F CB -0.621 38.359 39.000 -0.033 0.000 1.040 84 F HN 0.008 nan 8.300 nan 0.000 0.498 85 D N 0.408 120.877 120.400 0.115 0.000 2.434 85 D HA 0.270 4.910 4.640 -0.001 0.000 0.275 85 D C -2.783 173.517 176.300 0.000 0.000 1.172 85 D CA -2.527 51.507 54.000 0.056 0.000 0.916 85 D CB 0.515 41.350 40.800 0.057 0.000 1.041 85 D HN -0.182 nan 8.370 nan 0.000 0.501 86 P HA 0.250 nan 4.420 nan 0.000 0.255 86 P C 0.139 177.420 177.300 -0.032 0.000 1.151 86 P CA 0.516 63.597 63.100 -0.032 0.000 0.767 86 P CB 0.697 32.386 31.700 -0.019 0.000 0.736 87 G N 3.617 112.387 108.800 -0.049 0.000 2.341 87 G HA2 0.443 4.402 3.960 -0.001 0.000 0.299 87 G HA3 0.443 4.402 3.960 -0.001 0.000 0.299 87 G C -3.414 171.447 174.900 -0.064 0.000 1.274 87 G CA -0.822 44.252 45.100 -0.044 0.000 0.853 87 G HN 0.173 nan 8.290 nan 0.000 0.493 88 P HA 0.427 nan 4.420 nan 0.000 0.277 88 P C -0.423 176.824 177.300 -0.088 0.000 1.240 88 P CA -0.653 62.408 63.100 -0.064 0.000 0.798 88 P CB 0.503 32.181 31.700 -0.036 0.000 0.979 89 R N 0.904 121.330 120.500 -0.123 0.000 2.585 89 R HA 0.045 4.385 4.340 -0.001 0.000 0.275 89 R C 1.255 177.533 176.300 -0.038 0.000 1.018 89 R CA 0.565 56.576 56.100 -0.149 0.000 1.072 89 R CB -0.809 29.371 30.300 -0.199 0.000 0.953 89 R HN 0.588 nan 8.270 nan 0.000 0.419 90 T N -2.249 112.298 114.554 -0.012 0.000 3.113 90 T HA 0.102 4.451 4.350 -0.001 0.000 0.256 90 T C 0.428 175.159 174.700 0.051 0.000 1.131 90 T CA 0.120 62.231 62.100 0.020 0.000 1.074 90 T CB 0.302 69.183 68.868 0.022 0.000 0.944 90 T HN 0.387 nan 8.240 nan 0.000 0.516 91 S N 0.230 115.991 115.700 0.101 0.000 2.643 91 S HA 0.609 5.078 4.470 -0.001 0.000 0.270 91 S C -0.991 173.743 174.600 0.224 0.000 1.166 91 S CA -0.959 57.314 58.200 0.121 0.000 0.815 91 S CB 1.928 65.190 63.200 0.103 0.000 1.139 91 S HN 0.583 nan 8.310 nan 0.000 0.472 92 S N 0.336 116.101 115.700 0.109 0.000 2.608 92 S HA 0.877 5.346 4.470 -0.001 0.000 0.291 92 S C -0.476 173.995 174.600 -0.215 0.000 1.146 92 S CA -0.823 57.398 58.200 0.035 0.000 1.043 92 S CB 1.489 64.661 63.200 -0.046 0.000 1.037 92 S HN 1.099 nan 8.310 nan 0.000 0.520 93 A N 1.718 124.143 122.820 -0.658 0.000 2.319 93 A HA 0.734 5.053 4.320 -0.001 0.000 0.310 93 A C -0.344 176.805 177.584 -0.725 0.000 1.152 93 A CA -0.712 50.820 52.037 -0.842 0.000 0.783 93 A CB 0.930 19.109 19.000 -1.369 0.000 1.184 93 A HN 0.779 nan 8.150 nan 0.000 0.474 94 T N 2.029 116.263 114.554 -0.534 0.000 2.879 94 T HA 0.509 4.858 4.350 -0.001 0.000 0.290 94 T C 0.168 174.664 174.700 -0.341 0.000 0.993 94 T CA -0.261 61.594 62.100 -0.407 0.000 0.975 94 T CB 1.258 69.960 68.868 -0.277 0.000 0.981 94 T HN 0.921 nan 8.240 nan 0.000 0.439 95 T N 0.721 115.099 114.554 -0.292 0.000 2.916 95 T HA 0.286 4.635 4.350 -0.001 0.000 0.303 95 T C 1.377 175.999 174.700 -0.132 0.000 1.025 95 T CA -0.540 61.448 62.100 -0.186 0.000 1.142 95 T CB -0.069 68.747 68.868 -0.088 0.000 0.947 95 T HN 0.682 nan 8.240 nan 0.000 0.544 96 I N -0.184 120.315 120.570 -0.120 0.000 4.057 96 I HA 0.283 4.453 4.170 -0.001 0.000 0.334 96 I C 0.646 176.713 176.117 -0.084 0.000 1.308 96 I CA -0.581 60.660 61.300 -0.098 0.000 1.125 96 I CB 0.039 37.977 38.000 -0.103 0.000 1.034 96 I HN 0.796 nan 8.210 nan 0.000 0.401 97 T N -1.647 112.863 114.554 -0.073 0.000 2.804 97 T HA 0.482 4.831 4.350 -0.001 0.000 0.290 97 T C -0.557 174.135 174.700 -0.014 0.000 1.099 97 T CA -0.739 61.329 62.100 -0.052 0.000 1.011 97 T CB 1.662 70.489 68.868 -0.068 0.000 1.291 97 T HN 0.094 nan 8.240 nan 0.000 0.523 98 E N 0.210 120.409 120.200 -0.000 0.000 2.481 98 E HA 0.458 4.808 4.350 -0.001 0.000 0.263 98 E C -0.655 175.977 176.600 0.053 0.000 0.992 98 E CA -0.148 56.269 56.400 0.029 0.000 0.938 98 E CB 0.247 29.956 29.700 0.015 0.000 0.933 98 E HN 0.531 nan 8.360 nan 0.000 0.453 99 V N 2.955 122.935 119.914 0.111 0.000 2.638 99 V HA 0.418 4.538 4.120 -0.001 0.000 0.306 99 V C -0.261 175.938 176.094 0.175 0.000 1.052 99 V CA -0.851 61.545 62.300 0.160 0.000 0.885 99 V CB 1.885 33.837 31.823 0.216 0.000 0.999 99 V HN 0.585 nan 8.190 nan 0.000 0.424 100 R N 2.980 123.570 120.500 0.149 0.000 2.514 100 R HA 0.880 5.220 4.340 -0.001 0.000 0.301 100 R C -0.657 175.756 176.300 0.188 0.000 0.962 100 R CA -0.021 56.154 56.100 0.125 0.000 0.882 100 R CB 1.780 32.135 30.300 0.092 0.000 1.143 100 R HN 0.933 nan 8.270 nan 0.000 0.452 101 A N 2.767 125.700 122.820 0.189 0.000 2.599 101 A HA 0.559 4.878 4.320 -0.001 0.000 0.290 101 A C -1.342 176.353 177.584 0.185 0.000 1.101 101 A CA -0.592 51.590 52.037 0.243 0.000 0.674 101 A CB 1.365 20.603 19.000 0.397 0.000 1.277 101 A HN 0.607 nan 8.150 nan 0.000 0.419 102 V N -1.476 118.537 119.914 0.164 0.000 2.815 102 V HA 0.953 5.073 4.120 -0.001 0.000 0.314 102 V C -0.199 175.894 176.094 -0.002 0.000 1.064 102 V CA -0.475 61.879 62.300 0.089 0.000 0.952 102 V CB 1.501 33.385 31.823 0.101 0.000 1.020 102 V HN 0.995 nan 8.190 nan 0.000 0.439 103 S N 4.782 120.412 115.700 -0.117 0.000 2.568 103 S HA 0.889 5.359 4.470 -0.001 0.000 0.293 103 S C -0.523 173.857 174.600 -0.367 0.000 1.089 103 S CA -0.844 57.132 58.200 -0.374 0.000 0.945 103 S CB 1.608 64.569 63.200 -0.399 0.000 1.077 103 S HN 1.093 nan 8.310 nan 0.000 0.485 104 M N 0.889 120.203 119.600 -0.476 0.000 2.433 104 M HA 0.626 5.106 4.480 -0.001 0.000 0.290 104 M C -1.678 174.401 176.300 -0.369 0.000 1.173 104 M CA -0.889 54.160 55.300 -0.418 0.000 0.905 104 M CB 1.834 34.093 32.600 -0.568 0.000 1.692 104 M HN 0.563 nan 8.290 nan 0.000 0.462 105 D N 1.646 121.887 120.400 -0.265 0.000 2.511 105 D HA 0.316 4.955 4.640 -0.001 0.000 0.276 105 D C 0.754 176.946 176.300 -0.182 0.000 1.220 105 D CA -0.572 53.302 54.000 -0.208 0.000 1.077 105 D CB 0.870 41.587 40.800 -0.139 0.000 1.126 105 D HN 0.798 nan 8.370 nan 0.000 0.583 106 R N -0.604 119.817 120.500 -0.132 0.000 2.081 106 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 106 R C 1.023 177.289 176.300 -0.057 0.000 1.131 106 R CA 1.469 57.517 56.100 -0.087 0.000 0.960 106 R CB -0.281 29.984 30.300 -0.058 0.000 0.856 106 R HN 0.431 nan 8.270 nan 0.000 0.436 107 D N 0.450 120.819 120.400 -0.051 0.000 2.106 107 D HA -0.179 4.460 4.640 -0.001 0.000 0.191 107 D C 1.751 178.036 176.300 -0.025 0.000 0.997 107 D CA 1.746 55.731 54.000 -0.025 0.000 0.834 107 D CB -0.398 40.390 40.800 -0.021 0.000 0.956 107 D HN 0.374 nan 8.370 nan 0.000 0.448 108 A N 0.687 123.463 122.820 -0.073 0.000 1.883 108 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 108 A C 2.165 179.668 177.584 -0.135 0.000 1.186 108 A CA 1.298 53.273 52.037 -0.102 0.000 0.624 108 A CB -0.879 17.999 19.000 -0.204 0.000 0.822 108 A HN 0.258 nan 8.150 nan 0.000 0.444 109 L N -0.559 120.549 121.223 -0.191 0.000 2.079 109 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 109 L C 2.351 179.255 176.870 0.058 0.000 1.081 109 L CA 2.135 56.901 54.840 -0.124 0.000 0.752 109 L CB -0.667 41.333 42.059 -0.098 0.000 0.896 109 L HN 0.361 nan 8.230 nan 0.000 0.433 110 R N -1.109 119.418 120.500 0.046 0.000 2.066 110 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 110 R C 2.423 178.791 176.300 0.113 0.000 1.131 110 R CA 1.660 57.803 56.100 0.072 0.000 0.955 110 R CB -0.429 29.897 30.300 0.044 0.000 0.851 110 R HN 0.388 nan 8.270 nan 0.000 0.432 111 S N -0.807 114.970 115.700 0.129 0.000 2.355 111 S HA -0.145 4.324 4.470 -0.001 0.000 0.222 111 S C 1.323 176.081 174.600 0.264 0.000 1.031 111 S CA 1.120 59.419 58.200 0.165 0.000 0.993 111 S CB -0.351 62.941 63.200 0.154 0.000 0.859 111 S HN 0.373 nan 8.310 nan 0.000 0.453 112 W N 1.821 123.141 121.300 0.033 0.000 2.304 112 W HA -0.090 4.569 4.660 -0.001 0.000 0.315 112 W C 1.993 178.541 176.519 0.048 0.000 1.233 112 W CA 0.531 57.906 57.345 0.051 0.000 1.261 112 W CB -0.918 28.580 29.460 0.063 0.000 1.150 112 W HN 0.260 nan 8.180 nan 0.000 0.494 113 I N -0.457 120.287 120.570 0.289 0.000 2.676 113 I HA -0.196 3.973 4.170 -0.001 0.000 0.259 113 I C 2.352 178.529 176.117 0.101 0.000 1.194 113 I CA 1.010 62.411 61.300 0.167 0.000 1.473 113 I CB -0.645 37.433 38.000 0.129 0.000 1.096 113 I HN -0.074 nan 8.210 nan 0.000 0.443 114 A N -0.066 122.812 122.820 0.098 0.000 2.014 114 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 114 A C 2.065 179.676 177.584 0.044 0.000 1.163 114 A CA 1.547 53.621 52.037 0.061 0.000 0.652 114 A CB -0.320 18.714 19.000 0.057 0.000 0.808 114 A HN 0.341 nan 8.150 nan 0.000 0.449 115 D N -0.216 120.214 120.400 0.049 0.000 2.110 115 D HA 0.015 4.654 4.640 -0.001 0.000 0.202 115 D C 1.160 177.452 176.300 -0.014 0.000 0.975 115 D CA 1.642 55.643 54.000 0.002 0.000 0.839 115 D CB 0.062 40.841 40.800 -0.035 0.000 0.996 115 D HN 0.305 nan 8.370 nan 0.000 0.464 116 R N 0.627 121.127 120.500 0.000 0.000 2.363 116 R HA 0.429 4.769 4.340 -0.001 0.000 0.297 116 R C -2.188 174.138 176.300 0.043 0.000 1.208 116 R CA -1.262 54.841 56.100 0.006 0.000 1.121 116 R CB 0.610 30.903 30.300 -0.013 0.000 1.124 116 R HN 0.093 nan 8.270 nan 0.000 0.561 117 P HA -0.225 nan 4.420 nan 0.000 0.221 117 P C 0.994 178.314 177.300 0.034 0.000 1.145 117 P CA 1.173 64.294 63.100 0.034 0.000 0.795 117 P CB 0.503 32.215 31.700 0.020 0.000 0.775 118 E N -0.133 120.088 120.200 0.035 0.000 2.409 118 E HA -0.127 4.222 4.350 -0.001 0.000 0.198 118 E C 1.808 178.440 176.600 0.054 0.000 1.024 118 E CA 0.781 57.204 56.400 0.037 0.000 0.861 118 E CB -1.113 28.609 29.700 0.036 0.000 0.788 118 E HN 0.325 nan 8.360 nan 0.000 0.521 119 I N 1.562 122.180 120.570 0.079 0.000 2.493 119 I HA -0.222 3.947 4.170 -0.001 0.000 0.254 119 I C 2.227 178.371 176.117 0.046 0.000 1.160 119 I CA 0.796 62.153 61.300 0.095 0.000 1.445 119 I CB -0.077 38.029 38.000 0.178 0.000 1.086 119 I HN 0.005 nan 8.210 nan 0.000 0.433 120 S N 0.405 116.121 115.700 0.028 0.000 2.359 120 S HA -0.241 4.228 4.470 -0.001 0.000 0.224 120 S C 1.863 176.440 174.600 -0.038 0.000 1.035 120 S CA 1.501 59.690 58.200 -0.019 0.000 1.018 120 S CB -0.276 62.913 63.200 -0.018 0.000 0.876 120 S HN 0.457 nan 8.310 nan 0.000 0.448 121 E N 0.720 120.911 120.200 -0.015 0.000 2.085 121 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 121 E C 2.441 179.031 176.600 -0.018 0.000 0.994 121 E CA 1.055 57.445 56.400 -0.017 0.000 0.801 121 E CB -0.052 29.646 29.700 -0.003 0.000 0.743 121 E HN 0.328 nan 8.360 nan 0.000 0.453 122 Q N 0.094 119.891 119.800 -0.004 0.000 2.119 122 Q HA -0.090 4.249 4.340 -0.001 0.000 0.201 122 Q C 2.390 178.377 176.000 -0.021 0.000 0.972 122 Q CA 0.950 56.752 55.803 -0.002 0.000 0.847 122 Q CB -0.196 28.551 28.738 0.015 0.000 0.903 122 Q HN 0.379 nan 8.270 nan 0.000 0.433 123 L N 0.060 121.258 121.223 -0.041 0.000 2.046 123 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 123 L C 2.438 179.244 176.870 -0.107 0.000 1.077 123 L CA 0.867 55.663 54.840 -0.073 0.000 0.747 123 L CB -0.555 41.421 42.059 -0.138 0.000 0.896 123 L HN 0.174 nan 8.230 nan 0.000 0.432 124 L N -0.520 120.634 121.223 -0.114 0.000 2.017 124 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 124 L C 2.865 179.702 176.870 -0.055 0.000 1.073 124 L CA 1.306 56.085 54.840 -0.102 0.000 0.745 124 L CB -0.548 41.460 42.059 -0.085 0.000 0.894 124 L HN 0.247 nan 8.230 nan 0.000 0.432 125 R N -0.001 120.478 120.500 -0.035 0.000 2.091 125 R HA -0.165 4.174 4.340 -0.001 0.000 0.238 125 R C 2.189 178.485 176.300 -0.007 0.000 1.136 125 R CA 1.741 57.831 56.100 -0.016 0.000 0.959 125 R CB -0.244 30.053 30.300 -0.006 0.000 0.856 125 R HN 0.164 nan 8.270 nan 0.000 0.437 126 V N 1.504 121.415 119.914 -0.004 0.000 2.295 126 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 126 V C 2.391 178.499 176.094 0.024 0.000 1.049 126 V CA 1.760 64.069 62.300 0.016 0.000 1.024 126 V CB -0.370 31.470 31.823 0.027 0.000 0.648 126 V HN 0.351 nan 8.190 nan 0.000 0.447 127 L N -0.051 121.182 121.223 0.016 0.000 2.093 127 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 127 L C 2.753 179.632 176.870 0.014 0.000 1.085 127 L CA 1.433 56.291 54.840 0.029 0.000 0.755 127 L CB -0.992 41.082 42.059 0.024 0.000 0.904 127 L HN 0.359 nan 8.230 nan 0.000 0.435 128 A N 0.273 123.091 122.820 -0.003 0.000 1.877 128 A HA -0.233 4.087 4.320 -0.001 0.000 0.216 128 A C 2.496 180.082 177.584 0.004 0.000 1.186 128 A CA 1.534 53.569 52.037 -0.003 0.000 0.620 128 A CB -0.628 18.365 19.000 -0.012 0.000 0.822 128 A HN 0.280 nan 8.150 nan 0.000 0.443 129 R N -0.251 120.253 120.500 0.006 0.000 2.105 129 R HA -0.144 4.196 4.340 -0.001 0.000 0.239 129 R C 2.274 178.583 176.300 0.014 0.000 1.135 129 R CA 1.643 57.749 56.100 0.009 0.000 0.967 129 R CB -0.262 30.045 30.300 0.011 0.000 0.861 129 R HN 0.556 nan 8.270 nan 0.000 0.442 130 R N -0.178 120.335 120.500 0.022 0.000 2.115 130 R HA -0.066 4.274 4.340 -0.001 0.000 0.226 130 R C 2.181 178.495 176.300 0.023 0.000 1.100 130 R CA 0.624 56.741 56.100 0.028 0.000 0.980 130 R CB -0.137 30.189 30.300 0.043 0.000 0.875 130 R HN 0.144 nan 8.270 nan 0.000 0.445 131 L N 0.966 122.200 121.223 0.019 0.000 2.027 131 L HA -0.132 4.207 4.340 -0.001 0.000 0.206 131 L C 2.532 179.408 176.870 0.010 0.000 1.074 131 L CA 1.668 56.517 54.840 0.015 0.000 0.745 131 L CB -1.091 40.975 42.059 0.011 0.000 0.898 131 L HN 0.150 nan 8.230 nan 0.000 0.433 132 R N -0.135 120.369 120.500 0.008 0.000 2.083 132 R HA -0.182 4.157 4.340 -0.001 0.000 0.237 132 R C 2.371 178.673 176.300 0.005 0.000 1.137 132 R CA 1.564 57.667 56.100 0.005 0.000 0.951 132 R CB -0.155 30.147 30.300 0.003 0.000 0.851 132 R HN 0.246 nan 8.270 nan 0.000 0.434 133 R N -0.335 120.168 120.500 0.006 0.000 2.083 133 R HA -0.102 4.238 4.340 -0.001 0.000 0.237 133 R C 2.357 178.661 176.300 0.005 0.000 1.137 133 R CA 2.240 58.343 56.100 0.005 0.000 0.951 133 R CB -0.533 29.771 30.300 0.006 0.000 0.851 133 R HN 0.343 nan 8.270 nan 0.000 0.434 134 T N 0.632 115.191 114.554 0.009 0.000 2.720 134 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 134 T C 1.495 176.198 174.700 0.006 0.000 1.037 134 T CA 1.445 63.550 62.100 0.009 0.000 1.144 134 T CB -0.383 68.493 68.868 0.013 0.000 0.864 134 T HN 0.403 nan 8.240 nan 0.000 0.444 135 N N 1.020 119.723 118.700 0.005 0.000 2.036 135 N HA -0.148 4.592 4.740 -0.001 0.000 0.195 135 N C 1.700 177.211 175.510 0.001 0.000 1.037 135 N CA 1.124 54.175 53.050 0.003 0.000 0.855 135 N CB -0.180 38.309 38.487 0.003 0.000 1.033 135 N HN 0.256 nan 8.380 nan 0.000 0.423 136 N N 0.496 119.196 118.700 0.000 0.000 2.430 136 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 136 N C 0.486 175.994 175.510 -0.003 0.000 1.032 136 N CA 0.765 53.814 53.050 -0.002 0.000 0.893 136 N CB -0.771 37.715 38.487 -0.003 0.000 0.957 136 N HN 0.388 nan 8.380 nan 0.000 0.442 137 N N -0.063 118.636 118.700 -0.001 0.000 3.025 137 N HA 0.483 5.222 4.740 -0.001 0.000 0.315 137 N C 0.012 175.521 175.510 -0.001 0.000 1.511 137 N CA 0.132 53.181 53.050 -0.002 0.000 1.097 137 N CB -0.679 37.807 38.487 -0.002 0.000 1.395 137 N HN 0.211 nan 8.380 nan 0.000 0.511 138 L N -0.294 120.928 121.223 -0.002 0.000 2.466 138 L HA 0.865 5.205 4.340 -0.001 0.000 0.248 138 L C 1.401 178.269 176.870 -0.003 0.000 1.240 138 L CA 0.231 55.070 54.840 -0.001 0.000 1.180 138 L CB -0.518 41.540 42.059 -0.001 0.000 1.413 138 L HN 0.788 nan 8.230 nan 0.000 0.406 139 A N -1.205 121.613 122.820 -0.003 0.000 2.382 139 A HA 0.234 4.554 4.320 -0.001 0.000 0.228 139 A C 1.597 179.179 177.584 -0.003 0.000 1.217 139 A CA 0.644 52.678 52.037 -0.004 0.000 0.923 139 A CB 0.030 19.026 19.000 -0.006 0.000 0.979 139 A HN 0.624 nan 8.150 nan 0.000 0.515 140 D N 0.060 120.459 120.400 -0.002 0.000 2.219 140 D HA 0.063 4.702 4.640 -0.001 0.000 0.205 140 D C 1.358 177.657 176.300 -0.001 0.000 0.970 140 D CA 1.346 55.346 54.000 -0.001 0.000 0.851 140 D CB -0.381 40.419 40.800 -0.000 0.000 0.943 140 D HN 0.419 nan 8.370 nan 0.000 0.488 146 V N -1.478 118.439 119.914 0.004 0.000 0.430 146 V HA -0.074 4.045 4.120 -0.001 0.000 0.092 146 V C -1.235 174.864 176.094 0.008 0.000 2.596 146 V CA 2.031 64.330 62.300 -0.001 0.000 3.740 146 V CB -2.346 29.467 31.823 -0.015 0.000 1.008 146 V HN 0.535 nan 8.190 nan 0.000 1.060 147 P HA 0.160 nan 4.420 nan 0.000 0.224 147 P C 1.567 178.977 177.300 0.184 0.000 1.157 147 P CA 2.039 65.162 63.100 0.039 0.000 0.799 147 P CB -0.132 31.546 31.700 -0.037 0.000 0.809 148 G N 0.324 109.178 108.800 0.090 0.000 2.464 148 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.217 148 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.217 148 G C 1.478 176.397 174.900 0.032 0.000 1.138 148 G CA 0.240 45.372 45.100 0.054 0.000 0.793 148 G HN 0.255 nan 8.290 nan 0.000 0.539 149 R N -0.197 120.324 120.500 0.035 0.000 2.140 149 R HA 0.191 4.531 4.340 -0.001 0.000 0.213 149 R C 2.342 178.660 176.300 0.031 0.000 1.059 149 R CA 0.370 56.482 56.100 0.020 0.000 1.000 149 R CB -0.376 29.931 30.300 0.012 0.000 0.910 149 R HN 0.208 nan 8.270 nan 0.000 0.455 150 V N 1.554 121.511 119.914 0.072 0.000 2.358 150 V HA -0.195 3.924 4.120 -0.001 0.000 0.246 150 V C 2.474 178.629 176.094 0.101 0.000 1.047 150 V CA 2.012 64.373 62.300 0.102 0.000 1.035 150 V CB -0.542 31.379 31.823 0.162 0.000 0.658 150 V HN 0.410 nan 8.190 nan 0.000 0.452 151 A N -0.412 122.472 122.820 0.107 0.000 1.883 151 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 151 A C 2.320 179.844 177.584 -0.101 0.000 1.186 151 A CA 2.280 54.255 52.037 -0.103 0.000 0.624 151 A CB -0.516 18.330 19.000 -0.256 0.000 0.822 151 A HN 0.504 nan 8.150 nan 0.000 0.444 152 K N -1.060 119.305 120.400 -0.059 0.000 2.009 152 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 152 K C 2.369 178.943 176.600 -0.043 0.000 1.049 152 K CA 1.663 57.917 56.287 -0.054 0.000 0.929 152 K CB -0.166 32.313 32.500 -0.035 0.000 0.714 152 K HN 0.402 nan 8.250 nan 0.000 0.440 153 Q N 0.656 120.441 119.800 -0.024 0.000 2.061 153 Q HA -0.171 4.169 4.340 -0.001 0.000 0.204 153 Q C 2.261 178.241 176.000 -0.034 0.000 0.984 153 Q CA 1.423 57.212 55.803 -0.022 0.000 0.846 153 Q CB -0.397 28.334 28.738 -0.011 0.000 0.902 153 Q HN 0.402 nan 8.270 nan 0.000 0.421 154 L N 0.128 121.325 121.223 -0.042 0.000 2.043 154 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 154 L C 2.481 179.319 176.870 -0.054 0.000 1.075 154 L CA 1.006 55.812 54.840 -0.057 0.000 0.752 154 L CB -0.559 41.463 42.059 -0.062 0.000 0.891 154 L HN 0.221 nan 8.230 nan 0.000 0.432 155 L N -0.527 120.654 121.223 -0.070 0.000 2.056 155 L HA -0.239 4.100 4.340 -0.001 0.000 0.207 155 L C 3.237 180.075 176.870 -0.052 0.000 1.078 155 L CA 1.641 56.441 54.840 -0.067 0.000 0.749 155 L CB -0.974 41.034 42.059 -0.085 0.000 0.901 155 L HN 0.382 nan 8.230 nan 0.000 0.433 156 Q N 0.287 120.057 119.800 -0.049 0.000 2.167 156 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 156 Q C 2.052 178.018 176.000 -0.056 0.000 0.970 156 Q CA 1.503 57.275 55.803 -0.051 0.000 0.855 156 Q CB -0.821 27.893 28.738 -0.041 0.000 0.911 156 Q HN 0.571 nan 8.270 nan 0.000 0.438 157 L N -0.336 120.875 121.223 -0.020 0.000 2.156 157 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 157 L C 3.003 179.897 176.870 0.039 0.000 1.095 157 L CA 0.849 55.712 54.840 0.038 0.000 0.770 157 L CB -0.496 41.606 42.059 0.073 0.000 0.914 157 L HN 0.529 nan 8.230 nan 0.000 0.439 158 A N 0.004 122.829 122.820 0.008 0.000 1.902 158 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 158 A C 2.206 179.779 177.584 -0.018 0.000 1.181 158 A CA 1.452 53.498 52.037 0.014 0.000 0.623 158 A CB -0.368 18.629 19.000 -0.004 0.000 0.818 158 A HN 0.443 nan 8.150 nan 0.000 0.443 159 Q N -1.242 118.521 119.800 -0.060 0.000 2.079 159 Q HA -0.149 4.190 4.340 -0.001 0.000 0.200 159 Q C 2.321 178.233 176.000 -0.145 0.000 0.974 159 Q CA 1.636 57.391 55.803 -0.081 0.000 0.840 159 Q CB -0.148 28.542 28.738 -0.080 0.000 0.898 159 Q HN 0.546 nan 8.270 nan 0.000 0.430 160 R N -0.005 120.328 120.500 -0.278 0.000 2.073 160 R HA -0.049 4.291 4.340 -0.001 0.000 0.229 160 R C 0.459 176.373 176.300 -0.644 0.000 1.120 160 R CA 1.410 57.157 56.100 -0.587 0.000 0.967 160 R CB 0.138 29.862 30.300 -0.961 0.000 0.862 160 R HN 0.212 nan 8.270 nan 0.000 0.436 161 F N -1.112 118.861 119.950 0.039 0.000 2.772 161 F HA 0.490 5.017 4.527 -0.001 0.000 0.316 161 F C 0.846 176.672 175.800 0.044 0.000 1.114 161 F CA -0.422 57.605 58.000 0.045 0.000 1.191 161 F CB 0.168 39.201 39.000 0.056 0.000 1.065 161 F HN 0.003 nan 8.300 nan 0.000 0.534 162 G N 0.686 109.568 108.800 0.136 0.000 2.539 162 G HA2 0.498 4.457 3.960 -0.001 0.000 0.258 162 G HA3 0.498 4.457 3.960 -0.001 0.000 0.258 162 G C -0.091 174.859 174.900 0.083 0.000 1.202 162 G CA 0.219 45.380 45.100 0.103 0.000 0.851 162 G HN 0.172 nan 8.290 nan 0.000 0.556 170 R N 0.268 120.804 120.500 0.061 0.000 2.404 170 R HA 0.600 4.939 4.340 -0.001 0.000 0.315 170 R C -0.178 176.178 176.300 0.094 0.000 1.032 170 R CA 0.327 56.469 56.100 0.070 0.000 0.992 170 R CB -0.293 30.041 30.300 0.056 0.000 0.959 170 R HN 0.071 nan 8.270 nan 0.000 0.428 171 V N 4.039 124.027 119.914 0.123 0.000 2.257 171 V HA 0.206 4.326 4.120 -0.001 0.000 0.269 171 V C 0.221 176.436 176.094 0.201 0.000 1.040 171 V CA -0.566 61.840 62.300 0.176 0.000 0.813 171 V CB 1.355 33.288 31.823 0.184 0.000 1.065 171 V HN 0.914 nan 8.190 nan 0.000 0.457 172 T N 3.647 118.273 114.554 0.119 0.000 2.978 172 T HA 0.119 4.469 4.350 -0.001 0.000 0.278 172 T C 1.066 175.740 174.700 -0.043 0.000 0.945 172 T CA 0.009 62.106 62.100 -0.004 0.000 1.070 172 T CB -0.447 68.401 68.868 -0.034 0.000 0.948 172 T HN 0.929 nan 8.240 nan 0.000 0.617 173 H N -0.020 119.037 119.070 -0.022 0.000 2.553 173 H HA 0.242 4.798 4.556 -0.001 0.000 0.265 173 H C 0.608 175.860 175.328 -0.128 0.000 0.964 173 H CA -0.339 55.679 56.048 -0.049 0.000 1.156 173 H CB 0.036 29.834 29.762 0.060 0.000 1.411 173 H HN 0.412 nan 8.280 nan 0.000 0.558 174 D N 0.355 120.470 120.400 -0.475 0.000 2.860 174 D HA -0.190 4.450 4.640 -0.001 0.000 0.229 174 D C -0.385 175.800 176.300 -0.191 0.000 1.169 174 D CA 0.818 54.623 54.000 -0.325 0.000 0.737 174 D CB -1.078 39.583 40.800 -0.231 0.000 1.080 174 D HN 0.475 nan 8.370 nan 0.000 0.424 175 L N -0.438 120.729 121.223 -0.093 0.000 2.387 175 L HA 0.354 4.693 4.340 -0.001 0.000 0.266 175 L C 1.283 178.228 176.870 0.126 0.000 1.059 175 L CA -0.378 54.560 54.840 0.163 0.000 0.801 175 L CB 1.534 43.840 42.059 0.412 0.000 1.223 175 L HN -0.221 nan 8.230 nan 0.000 0.456 176 T N -0.009 114.595 114.554 0.083 0.000 2.902 176 T HA 0.248 4.598 4.350 -0.001 0.000 0.280 176 T C 0.920 175.666 174.700 0.076 0.000 0.992 176 T CA 0.257 62.394 62.100 0.061 0.000 1.015 176 T CB 1.806 70.686 68.868 0.019 0.000 1.044 176 T HN 0.724 nan 8.240 nan 0.000 0.520 177 Q N 0.994 120.829 119.800 0.058 0.000 2.046 177 Q HA -0.048 4.292 4.340 -0.001 0.000 0.200 177 Q C 2.428 178.441 176.000 0.023 0.000 0.975 177 Q CA 2.280 58.108 55.803 0.042 0.000 0.836 177 Q CB -1.713 27.045 28.738 0.033 0.000 0.896 177 Q HN 0.945 nan 8.270 nan 0.000 0.428 178 E N 1.253 121.462 120.200 0.015 0.000 2.058 178 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 178 E C 1.839 178.442 176.600 0.005 0.000 0.997 178 E CA 1.534 57.937 56.400 0.005 0.000 0.801 178 E CB -0.704 28.996 29.700 -0.001 0.000 0.746 178 E HN 0.889 nan 8.360 nan 0.000 0.450 179 E N -0.353 119.853 120.200 0.010 0.000 2.118 179 E HA -0.096 4.253 4.350 -0.001 0.000 0.195 179 E C 2.221 178.830 176.600 0.015 0.000 0.992 179 E CA 1.171 57.577 56.400 0.010 0.000 0.804 179 E CB -0.254 29.455 29.700 0.015 0.000 0.741 179 E HN 0.640 nan 8.360 nan 0.000 0.458 180 I N 0.689 121.271 120.570 0.021 0.000 2.252 180 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 180 I C 2.446 178.562 176.117 -0.000 0.000 1.102 180 I CA 0.839 62.141 61.300 0.003 0.000 1.385 180 I CB -0.224 37.770 38.000 -0.011 0.000 1.064 180 I HN 0.094 nan 8.210 nan 0.000 0.414 181 A N 0.038 122.860 122.820 0.002 0.000 1.969 181 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 181 A C 2.215 179.797 177.584 -0.002 0.000 1.169 181 A CA 1.256 53.293 52.037 -0.001 0.000 0.635 181 A CB -0.452 18.546 19.000 -0.002 0.000 0.810 181 A HN 0.455 nan 8.150 nan 0.000 0.445 182 Q N -1.228 118.571 119.800 -0.003 0.000 2.172 182 Q HA -0.062 4.278 4.340 -0.001 0.000 0.200 182 Q C 1.892 177.889 176.000 -0.004 0.000 0.964 182 Q CA 1.009 56.809 55.803 -0.006 0.000 0.855 182 Q CB -0.194 28.538 28.738 -0.010 0.000 0.918 182 Q HN 0.533 nan 8.270 nan 0.000 0.444 183 L N -0.218 121.004 121.223 -0.001 0.000 2.109 183 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 183 L C 1.923 178.793 176.870 0.000 0.000 1.086 183 L CA 1.307 56.148 54.840 0.001 0.000 0.760 183 L CB -0.120 41.941 42.059 0.005 0.000 0.910 183 L HN 0.004 nan 8.230 nan 0.000 0.437 184 V N -0.370 119.544 119.914 -0.000 0.000 2.488 184 V HA 0.178 4.298 4.120 -0.001 0.000 0.246 184 V C 1.675 177.769 176.094 -0.000 0.000 1.046 184 V CA 0.939 63.239 62.300 0.001 0.000 1.053 184 V CB -1.133 30.691 31.823 0.003 0.000 0.679 184 V HN 0.619 nan 8.190 nan 0.000 0.458 185 G N 0.236 109.035 108.800 -0.002 0.000 2.225 185 G HA2 0.023 3.983 3.960 -0.001 0.000 0.264 185 G HA3 0.023 3.983 3.960 -0.001 0.000 0.264 185 G C -0.029 174.869 174.900 -0.003 0.000 1.060 185 G CA 0.404 45.502 45.100 -0.003 0.000 0.833 185 G HN 1.189 nan 8.290 nan 0.000 0.498 186 A N -0.549 122.268 122.820 -0.004 0.000 2.469 186 A HA 0.985 5.305 4.320 -0.001 0.000 0.299 186 A C 0.605 178.185 177.584 -0.008 0.000 1.098 186 A CA 0.549 52.582 52.037 -0.006 0.000 0.737 186 A CB 0.974 19.970 19.000 -0.007 0.000 1.312 186 A HN 2.036 nan 8.150 nan 0.000 0.414 187 S N 0.604 116.299 115.700 -0.009 0.000 2.550 187 S HA 0.018 4.487 4.470 -0.001 0.000 0.285 187 S C 0.988 175.582 174.600 -0.011 0.000 1.326 187 S CA 0.423 58.617 58.200 -0.010 0.000 1.037 187 S CB 0.251 63.444 63.200 -0.011 0.000 0.838 187 S HN 0.737 nan 8.310 nan 0.000 0.519 188 R N 1.699 122.193 120.500 -0.009 0.000 2.127 188 R HA -0.108 4.231 4.340 -0.001 0.000 0.238 188 R C 2.730 179.022 176.300 -0.013 0.000 1.134 188 R CA 1.776 57.871 56.100 -0.009 0.000 0.975 188 R CB -1.113 29.183 30.300 -0.006 0.000 0.865 188 R HN 0.959 nan 8.270 nan 0.000 0.447 189 E N 0.584 120.775 120.200 -0.014 0.000 1.998 189 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 189 E C 1.867 178.451 176.600 -0.026 0.000 1.003 189 E CA 1.906 58.295 56.400 -0.018 0.000 0.829 189 E CB -1.615 28.076 29.700 -0.016 0.000 0.777 189 E HN 0.585 nan 8.360 nan 0.000 0.460 190 T N -0.615 113.923 114.554 -0.027 0.000 2.649 190 T HA -0.236 4.114 4.350 -0.001 0.000 0.268 190 T C 2.102 176.772 174.700 -0.050 0.000 1.036 190 T CA 2.194 64.272 62.100 -0.036 0.000 1.157 190 T CB -0.976 67.874 68.868 -0.029 0.000 0.861 190 T HN 0.213 nan 8.240 nan 0.000 0.445 191 V N 2.835 122.727 119.914 -0.037 0.000 2.307 191 V HA -0.169 3.950 4.120 -0.001 0.000 0.245 191 V C 2.753 178.820 176.094 -0.045 0.000 1.045 191 V CA 1.975 64.253 62.300 -0.036 0.000 1.024 191 V CB -0.838 30.975 31.823 -0.015 0.000 0.651 191 V HN 0.485 nan 8.190 nan 0.000 0.449 192 N N 0.559 119.240 118.700 -0.032 0.000 2.205 192 N HA -0.175 4.564 4.740 -0.001 0.000 0.186 192 N C 1.913 177.392 175.510 -0.051 0.000 1.015 192 N CA 1.950 54.983 53.050 -0.028 0.000 0.862 192 N CB -0.403 38.074 38.487 -0.016 0.000 0.986 192 N HN 0.655 nan 8.380 nan 0.000 0.429 193 K N 1.187 121.547 120.400 -0.067 0.000 1.984 193 K HA 0.132 4.452 4.320 -0.001 0.000 0.209 193 K C 2.261 178.761 176.600 -0.166 0.000 1.046 193 K CA 1.522 57.755 56.287 -0.089 0.000 0.934 193 K CB -1.333 31.121 32.500 -0.076 0.000 0.717 193 K HN 0.244 nan 8.250 nan 0.000 0.438 194 A N 1.016 123.696 122.820 -0.233 0.000 1.927 194 A HA -0.057 4.263 4.320 -0.001 0.000 0.220 194 A C 2.310 179.510 177.584 -0.639 0.000 1.185 194 A CA 1.746 53.478 52.037 -0.509 0.000 0.639 194 A CB -0.503 18.237 19.000 -0.433 0.000 0.820 194 A HN 0.462 nan 8.150 nan 0.000 0.451 195 L N -1.167 119.906 121.223 -0.251 0.000 2.650 195 L HA 0.040 4.379 4.340 -0.001 0.000 0.235 195 L C 2.332 179.204 176.870 0.002 0.000 1.149 195 L CA 0.354 55.170 54.840 -0.039 0.000 0.887 195 L CB -0.276 41.809 42.059 0.043 0.000 1.021 195 L HN 0.477 nan 8.230 nan 0.000 0.441 196 A N -0.524 122.259 122.820 -0.062 0.000 2.013 196 A HA 0.050 4.370 4.320 -0.001 0.000 0.204 196 A C 2.058 179.642 177.584 0.001 0.000 1.262 196 A CA 0.860 52.890 52.037 -0.013 0.000 0.800 196 A CB -0.487 18.498 19.000 -0.026 0.000 0.909 196 A HN 0.361 nan 8.150 nan 0.000 0.472 197 D N -0.866 119.493 120.400 -0.068 0.000 2.178 197 D HA -0.069 4.570 4.640 -0.001 0.000 0.202 197 D C 1.755 178.209 176.300 0.257 0.000 0.974 197 D CA 1.278 55.283 54.000 0.007 0.000 0.841 197 D CB -0.771 39.981 40.800 -0.080 0.000 0.953 197 D HN 0.563 nan 8.370 nan 0.000 0.478 198 F N 0.375 120.503 119.950 0.297 0.000 2.163 198 F HA 0.149 4.675 4.527 -0.001 0.000 0.297 198 F C 3.184 179.158 175.800 0.289 0.000 1.094 198 F CA 0.592 58.917 58.000 0.541 0.000 1.290 198 F CB 0.190 39.407 39.000 0.361 0.000 1.017 198 F HN 0.290 nan 8.300 nan 0.000 0.483 199 A N 0.180 123.194 122.820 0.323 0.000 1.845 199 A HA -0.244 4.076 4.320 -0.001 0.000 0.215 199 A C 2.072 179.680 177.584 0.041 0.000 1.195 199 A CA 2.220 54.350 52.037 0.156 0.000 0.616 199 A CB -1.905 17.160 19.000 0.109 0.000 0.832 199 A HN 0.538 nan 8.150 nan 0.000 0.443 200 H N -1.798 117.283 119.070 0.019 0.000 2.321 200 H HA -0.153 4.402 4.556 -0.001 0.000 0.295 200 H C 2.340 177.576 175.328 -0.154 0.000 1.102 200 H CA 3.819 59.838 56.048 -0.048 0.000 1.266 200 H CB -0.953 28.790 29.762 -0.032 0.000 1.363 200 H HN 0.773 nan 8.280 nan 0.000 0.492 201 R N 0.258 120.591 120.500 -0.280 0.000 2.280 201 R HA 0.360 4.700 4.340 -0.001 0.000 0.207 201 R C 2.847 178.697 176.300 -0.750 0.000 1.043 201 R CA 1.402 57.102 56.100 -0.666 0.000 1.006 201 R CB -1.181 28.277 30.300 -1.402 0.000 0.885 201 R HN 1.909 nan 8.270 nan 0.000 0.467 202 G N -2.377 106.164 108.800 -0.431 0.000 2.194 202 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.236 202 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.236 202 G C 1.204 176.007 174.900 -0.162 0.000 0.987 202 G CA 0.339 45.277 45.100 -0.271 0.000 0.635 202 G HN 0.424 nan 8.290 nan 0.000 0.520 203 W N 0.260 121.580 121.300 0.033 0.000 2.273 203 W HA 0.381 5.040 4.660 -0.000 0.000 0.320 203 W C 2.080 178.600 176.519 0.001 0.000 1.173 203 W CA 1.577 58.917 57.345 -0.008 0.000 1.199 203 W CB -1.319 28.100 29.460 -0.069 0.000 1.195 203 W HN 0.615 nan 8.180 nan 0.000 0.454 204 I N 0.544 121.304 120.570 0.316 0.000 2.664 204 I HA 0.820 4.989 4.170 -0.001 0.000 0.308 204 I C 0.475 176.687 176.117 0.157 0.000 0.984 204 I CA -0.688 60.728 61.300 0.193 0.000 1.213 204 I CB 0.315 38.424 38.000 0.183 0.000 1.379 204 I HN 0.205 nan 8.210 nan 0.000 0.501 205 R N 3.858 124.428 120.500 0.116 0.000 2.467 205 R HA 0.813 5.152 4.340 -0.001 0.000 0.299 205 R C -0.635 175.720 176.300 0.092 0.000 1.120 205 R CA 0.114 56.269 56.100 0.091 0.000 0.940 205 R CB 0.164 30.502 30.300 0.063 0.000 1.161 205 R HN 2.672 nan 8.270 nan 0.000 0.506 206 L N 0.742 122.023 121.223 0.097 0.000 2.565 206 L HA 0.767 5.107 4.340 -0.001 0.000 0.275 206 L C 0.724 177.640 176.870 0.076 0.000 1.137 206 L CA 0.199 55.098 54.840 0.099 0.000 0.915 206 L CB -0.410 41.708 42.059 0.097 0.000 1.232 206 L HN 1.198 nan 8.230 nan 0.000 0.473 207 E N 3.228 123.473 120.200 0.076 0.000 2.437 207 E HA 0.663 5.012 4.350 -0.001 0.000 0.238 207 E C 0.860 177.482 176.600 0.037 0.000 0.969 207 E CA 0.398 56.828 56.400 0.049 0.000 0.759 207 E CB 0.544 30.268 29.700 0.039 0.000 1.283 207 E HN 2.795 nan 8.360 nan 0.000 0.416 208 G N 0.392 109.209 108.800 0.030 0.000 2.553 208 G HA2 0.136 4.096 3.960 -0.001 0.000 0.242 208 G HA3 0.136 4.096 3.960 -0.001 0.000 0.242 208 G C 1.214 176.107 174.900 -0.011 0.000 1.277 208 G CA 0.564 45.664 45.100 0.001 0.000 0.910 208 G HN 1.688 nan 8.290 nan 0.000 0.576 209 K N -0.145 120.191 120.400 -0.107 0.000 2.836 209 K HA 0.685 5.005 4.320 -0.001 0.000 0.236 209 K C 1.203 177.400 176.600 -0.671 0.000 1.015 209 K CA 1.856 57.960 56.287 -0.306 0.000 1.194 209 K CB -0.537 31.792 32.500 -0.284 0.000 1.002 209 K HN 2.127 nan 8.250 nan 0.000 0.479 210 S N -2.091 113.497 115.700 -0.188 0.000 2.998 210 S HA 0.833 5.303 4.470 -0.001 0.000 0.323 210 S C -0.728 174.042 174.600 0.283 0.000 1.141 210 S CA 0.070 58.279 58.200 0.014 0.000 0.873 210 S CB 1.589 64.789 63.200 0.000 0.000 1.315 210 S HN 1.036 nan 8.310 nan 0.000 0.637 211 V N -1.117 118.922 119.914 0.209 0.000 3.155 211 V HA 0.674 4.794 4.120 -0.001 0.000 0.272 211 V C -1.746 174.416 176.094 0.114 0.000 1.639 211 V CA 0.019 62.415 62.300 0.160 0.000 1.006 211 V CB 0.938 32.852 31.823 0.153 0.000 1.244 211 V HN 1.915 nan 8.190 nan 0.000 0.458 212 L N 4.686 125.965 121.223 0.093 0.000 2.409 212 L HA 1.047 5.387 4.340 -0.001 0.000 0.272 212 L C 0.050 176.966 176.870 0.078 0.000 0.980 212 L CA 0.044 54.929 54.840 0.076 0.000 0.826 212 L CB 0.969 43.066 42.059 0.063 0.000 1.268 212 L HN 2.004 nan 8.230 nan 0.000 0.407 213 I N 0.655 121.265 120.570 0.067 0.000 3.223 213 I HA 0.932 5.102 4.170 -0.001 0.000 0.317 213 I C 1.257 177.426 176.117 0.086 0.000 1.050 213 I CA 0.173 61.517 61.300 0.073 0.000 1.069 213 I CB 1.145 39.165 38.000 0.033 0.000 1.406 213 I HN 1.566 nan 8.210 nan 0.000 0.596 214 S N -0.308 115.467 115.700 0.126 0.000 2.670 214 S HA 0.311 4.781 4.470 -0.001 0.000 0.241 214 S C 0.667 175.343 174.600 0.126 0.000 1.077 214 S CA 0.665 58.943 58.200 0.131 0.000 0.899 214 S CB 0.057 63.356 63.200 0.165 0.000 0.835 214 S HN 1.094 nan 8.310 nan 0.000 0.481 215 D N 0.000 120.474 120.400 0.123 0.000 6.856 215 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 215 D CA 0.000 54.028 54.000 0.047 0.000 0.868 215 D CB 0.000 40.842 40.800 0.071 0.000 0.688 215 D HN 0.000 nan 8.370 nan 0.000 0.683