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 3m3i_1_H DATA FIRST_RESID 10 DATA SEQUENCE QNTAEFWIKR LQLVPHPEGG YYSEVVRSAH KVDNEEGNRR HAYTTIYFLC DATA SEQUENCE TPESPSHLHR LCSDETWMYH AGDPLQLHVI LKDPQDEDRX XXXXXXXXXX DATA SEQUENCE XXXXXXXRPK YQVYRRVLVG ARVERGELLQ YTVPGGAIFG SSVAADGADG DATA SEQUENCE QAGYSLVSCI VSPGFDYRDF EIFTQAQLME LYPQHEAVIK QMAYE 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.924 176.000 -0.127 0.000 1.003 10 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 10 Q CB 0.000 28.682 28.738 -0.093 0.000 1.108 11 N N 1.228 119.818 118.700 -0.182 0.000 2.508 11 N HA 0.511 5.250 4.740 -0.002 0.000 0.264 11 N C -0.447 175.031 175.510 -0.053 0.000 1.216 11 N CA 1.024 53.849 53.050 -0.376 0.000 0.943 11 N CB 1.594 39.726 38.487 -0.592 0.000 1.113 11 N HN 0.558 nan 8.380 nan 0.000 0.447 12 T N -0.523 113.937 114.554 -0.156 0.000 2.916 12 T HA 0.570 4.919 4.350 -0.002 0.000 0.292 12 T C 1.080 175.633 174.700 -0.244 0.000 1.064 12 T CA -0.301 61.764 62.100 -0.058 0.000 1.011 12 T CB 1.143 69.994 68.868 -0.028 0.000 1.152 12 T HN 0.391 nan 8.240 nan 0.000 0.510 13 A N 1.439 124.135 122.820 -0.206 0.000 1.917 13 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 13 A C 1.873 179.341 177.584 -0.193 0.000 1.182 13 A CA 2.190 54.070 52.037 -0.261 0.000 0.633 13 A CB -0.766 18.185 19.000 -0.083 0.000 0.819 13 A HN 0.938 nan 8.150 nan 0.000 0.448 14 E N -1.587 118.531 120.200 -0.135 0.000 2.208 14 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 14 E C 1.697 178.214 176.600 -0.139 0.000 0.988 14 E CA 0.947 57.270 56.400 -0.129 0.000 0.828 14 E CB -0.265 29.384 29.700 -0.084 0.000 0.763 14 E HN 0.769 nan 8.360 nan 0.000 0.478 15 F N 0.463 120.222 119.950 -0.318 0.000 2.069 15 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 15 F C 1.672 177.197 175.800 -0.459 0.000 1.113 15 F CA 1.715 59.448 58.000 -0.445 0.000 1.214 15 F CB -0.337 38.272 39.000 -0.652 0.000 0.978 15 F HN -0.012 nan 8.300 nan 0.000 0.474 16 W N 0.644 121.830 121.300 -0.190 0.000 2.378 16 W HA -0.086 4.573 4.660 -0.002 0.000 0.313 16 W C 2.416 178.738 176.519 -0.328 0.000 1.197 16 W CA 1.183 58.349 57.345 -0.297 0.000 1.304 16 W CB -0.683 28.640 29.460 -0.228 0.000 1.148 16 W HN -0.024 nan 8.180 nan 0.000 0.494 17 I N 0.618 121.143 120.570 -0.075 0.000 2.248 17 I HA -0.366 3.804 4.170 -0.002 0.000 0.248 17 I C 2.424 178.456 176.117 -0.142 0.000 1.107 17 I CA 1.610 62.829 61.300 -0.136 0.000 1.373 17 I CB -0.531 37.328 38.000 -0.235 0.000 1.055 17 I HN 0.005 nan 8.210 nan 0.000 0.418 18 K N 0.739 121.018 120.400 -0.200 0.000 2.031 18 K HA -0.098 4.221 4.320 -0.002 0.000 0.205 18 K C 2.331 178.781 176.600 -0.250 0.000 1.049 18 K CA 1.123 57.283 56.287 -0.211 0.000 0.939 18 K CB 0.056 32.415 32.500 -0.235 0.000 0.717 18 K HN 0.133 nan 8.250 nan 0.000 0.438 19 R N 0.029 120.303 120.500 -0.377 0.000 2.119 19 R HA 0.091 4.430 4.340 -0.002 0.000 0.222 19 R C 1.868 178.033 176.300 -0.224 0.000 1.088 19 R CA 0.762 56.630 56.100 -0.386 0.000 0.984 19 R CB 0.079 29.952 30.300 -0.711 0.000 0.884 19 R HN 0.194 nan 8.270 nan 0.000 0.447 20 L N 0.729 121.850 121.223 -0.171 0.000 2.591 20 L HA 0.079 4.418 4.340 -0.002 0.000 0.228 20 L C -0.004 176.814 176.870 -0.086 0.000 1.133 20 L CA 0.170 54.918 54.840 -0.153 0.000 0.880 20 L CB -0.148 41.763 42.059 -0.246 0.000 1.033 20 L HN 0.224 nan 8.230 nan 0.000 0.450 21 Q N 0.692 120.438 119.800 -0.091 0.000 2.451 21 Q HA -0.175 4.164 4.340 -0.002 0.000 0.305 21 Q C -0.522 175.447 176.000 -0.053 0.000 1.345 21 Q CA 0.358 56.121 55.803 -0.067 0.000 0.854 21 Q CB -1.696 27.008 28.738 -0.056 0.000 1.162 21 Q HN 0.484 nan 8.270 nan 0.000 0.440 22 L N 0.238 121.439 121.223 -0.035 0.000 2.375 22 L HA 0.637 4.976 4.340 -0.002 0.000 0.271 22 L C 0.785 177.683 176.870 0.046 0.000 1.107 22 L CA -0.826 54.015 54.840 0.002 0.000 0.806 22 L CB 0.788 42.887 42.059 0.066 0.000 1.146 22 L HN 0.107 nan 8.230 nan 0.000 0.447 23 V N -0.103 119.832 119.914 0.035 0.000 3.074 23 V HA 0.638 4.757 4.120 -0.002 0.000 0.314 23 V C -2.688 173.546 176.094 0.232 0.000 1.117 23 V CA -2.758 59.603 62.300 0.102 0.000 1.014 23 V CB 1.594 33.406 31.823 -0.018 0.000 1.057 23 V HN 0.497 nan 8.190 nan 0.000 0.438 24 P HA 0.203 nan 4.420 nan 0.000 0.271 24 P C -0.790 176.667 177.300 0.261 0.000 1.220 24 P CA 0.375 63.516 63.100 0.068 0.000 0.768 24 P CB -0.001 31.691 31.700 -0.014 0.000 0.848 25 H N 5.845 125.036 119.070 0.201 0.000 2.582 25 H HA 0.153 4.708 4.556 -0.002 0.000 0.345 25 H C -1.430 173.912 175.328 0.023 0.000 1.104 25 H CA -1.923 54.184 56.048 0.100 0.000 1.390 25 H CB 0.821 30.596 29.762 0.022 0.000 1.461 25 H HN 0.252 nan 8.280 nan 0.000 0.551 26 P HA -0.186 nan 4.420 nan 0.000 0.216 26 P C 1.003 178.453 177.300 0.250 0.000 1.150 26 P CA 1.851 65.041 63.100 0.149 0.000 0.843 26 P CB 0.151 31.847 31.700 -0.006 0.000 0.787 27 E N -0.801 119.585 120.200 0.311 0.000 2.358 27 E HA 0.209 4.558 4.350 -0.002 0.000 0.195 27 E C 0.740 177.565 176.600 0.375 0.000 1.010 27 E CA 0.527 57.108 56.400 0.300 0.000 0.856 27 E CB -0.266 29.505 29.700 0.118 0.000 0.795 27 E HN 0.141 nan 8.360 nan 0.000 0.504 28 G N -0.720 108.244 108.800 0.274 0.000 2.375 28 G HA2 0.342 4.301 3.960 -0.002 0.000 0.663 28 G HA3 0.342 4.301 3.960 -0.002 0.000 0.663 28 G C 0.200 175.205 174.900 0.175 0.000 1.391 28 G CA -0.591 44.641 45.100 0.220 0.000 0.949 28 G HN 0.917 nan 8.290 nan 0.000 0.646 29 G N -0.689 108.122 108.800 0.018 0.000 2.681 29 G HA2 0.347 4.306 3.960 -0.002 0.000 0.220 29 G HA3 0.347 4.306 3.960 -0.002 0.000 0.220 29 G C -0.680 174.067 174.900 -0.255 0.000 1.353 29 G CA 0.381 45.422 45.100 -0.097 0.000 0.872 29 G HN 1.953 nan 8.290 nan 0.000 0.557 30 Y N -0.643 119.635 120.300 -0.037 0.000 2.512 30 Y HA 0.747 5.297 4.550 -0.001 0.000 0.348 30 Y C 0.377 176.440 175.900 0.272 0.000 0.990 30 Y CA -0.263 57.929 58.100 0.154 0.000 1.033 30 Y CB 2.057 40.552 38.460 0.059 0.000 1.259 30 Y HN 1.060 nan 8.280 nan 0.000 0.461 31 Y N -1.114 119.376 120.300 0.316 0.000 2.829 31 Y HA 0.854 5.403 4.550 -0.002 0.000 0.322 31 Y C -1.168 174.864 175.900 0.220 0.000 1.357 31 Y CA -1.206 57.088 58.100 0.324 0.000 1.081 31 Y CB 2.064 40.801 38.460 0.461 0.000 1.339 31 Y HN 0.543 nan 8.280 nan 0.000 0.469 32 S N 0.431 116.078 115.700 -0.089 0.000 2.582 32 S HA 0.251 4.720 4.470 -0.002 0.000 0.287 32 S C -1.860 172.718 174.600 -0.036 0.000 1.146 32 S CA -0.752 57.276 58.200 -0.286 0.000 0.941 32 S CB 1.050 64.224 63.200 -0.044 0.000 1.115 32 S HN 0.778 nan 8.310 nan 0.000 0.458 33 E N 2.410 122.566 120.200 -0.074 0.000 2.415 33 E HA 0.217 4.566 4.350 -0.002 0.000 0.262 33 E C 0.363 176.931 176.600 -0.053 0.000 1.038 33 E CA -0.142 56.250 56.400 -0.014 0.000 0.921 33 E CB 0.922 30.618 29.700 -0.006 0.000 0.950 33 E HN 0.456 nan 8.360 nan 0.000 0.438 34 V N 2.141 121.995 119.914 -0.100 0.000 3.240 34 V HA 0.086 4.205 4.120 -0.002 0.000 0.218 34 V C 0.262 176.311 176.094 -0.076 0.000 1.190 34 V CA 0.199 62.428 62.300 -0.118 0.000 1.280 34 V CB 0.778 32.421 31.823 -0.299 0.000 1.244 34 V HN 0.594 nan 8.190 nan 0.000 0.512 35 V N -0.717 119.153 119.914 -0.073 0.000 3.007 35 V HA 0.790 4.909 4.120 -0.002 0.000 0.311 35 V C -1.085 174.915 176.094 -0.156 0.000 1.120 35 V CA -0.861 61.401 62.300 -0.063 0.000 0.980 35 V CB 2.251 34.091 31.823 0.028 0.000 1.033 35 V HN 0.432 nan 8.190 nan 0.000 0.429 36 R N 1.235 121.577 120.500 -0.262 0.000 2.628 36 R HA 0.641 4.980 4.340 -0.002 0.000 0.288 36 R C -0.408 175.601 176.300 -0.484 0.000 0.980 36 R CA -0.379 55.425 56.100 -0.494 0.000 0.891 36 R CB 2.106 32.036 30.300 -0.617 0.000 1.188 36 R HN 0.997 nan 8.270 nan 0.000 0.450 37 S N 1.656 116.951 115.700 -0.675 0.000 2.549 37 S HA 0.117 4.586 4.470 -0.002 0.000 0.286 37 S C 1.361 175.956 174.600 -0.010 0.000 1.314 37 S CA 0.242 58.193 58.200 -0.414 0.000 1.062 37 S CB 1.013 63.966 63.200 -0.412 0.000 0.865 37 S HN 0.724 nan 8.310 nan 0.000 0.498 38 A N 4.275 127.119 122.820 0.040 0.000 1.883 38 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 38 A C 1.031 178.682 177.584 0.111 0.000 1.186 38 A CA 1.490 53.580 52.037 0.088 0.000 0.624 38 A CB -1.098 17.951 19.000 0.081 0.000 0.822 38 A HN 0.992 nan 8.150 nan 0.000 0.444 39 H N 0.426 119.516 119.070 0.033 0.000 2.652 39 H HA 0.477 5.033 4.556 -0.001 0.000 0.349 39 H C -0.153 175.175 175.328 0.001 0.000 1.099 39 H CA 0.259 56.320 56.048 0.022 0.000 1.417 39 H CB 0.449 30.236 29.762 0.043 0.000 1.457 39 H HN 0.182 nan 8.280 nan 0.000 0.568 40 K N 3.503 123.523 120.400 -0.634 0.000 2.208 40 K HA 0.500 4.819 4.320 -0.002 0.000 0.247 40 K C -1.202 175.083 176.600 -0.525 0.000 0.953 40 K CA -1.089 54.919 56.287 -0.465 0.000 0.837 40 K CB 2.269 34.563 32.500 -0.343 0.000 1.131 40 K HN 0.490 nan 8.250 nan 0.000 0.431 41 V N -1.651 118.119 119.914 -0.241 0.000 3.114 41 V HA 0.444 4.563 4.120 -0.002 0.000 0.308 41 V C -0.997 175.053 176.094 -0.073 0.000 1.168 41 V CA -1.158 61.073 62.300 -0.114 0.000 1.015 41 V CB 2.026 33.850 31.823 0.001 0.000 1.050 41 V HN 0.553 nan 8.190 nan 0.000 0.433 42 D N 3.198 123.575 120.400 -0.038 0.000 2.350 42 D HA 0.346 4.985 4.640 -0.002 0.000 0.249 42 D C 0.196 176.492 176.300 -0.007 0.000 1.119 42 D CA 0.268 54.252 54.000 -0.025 0.000 0.886 42 D CB 1.130 41.921 40.800 -0.015 0.000 1.195 42 D HN 0.920 nan 8.370 nan 0.000 0.437 43 N N 0.867 119.563 118.700 -0.007 0.000 2.593 43 N HA 0.072 4.811 4.740 -0.002 0.000 0.304 43 N C 0.530 176.046 175.510 0.010 0.000 1.296 43 N CA -0.295 52.759 53.050 0.007 0.000 0.950 43 N CB 0.252 38.743 38.487 0.006 0.000 1.127 43 N HN 0.055 nan 8.380 nan 0.000 0.587 44 E N -0.699 119.511 120.200 0.016 0.000 2.338 44 E HA -0.063 4.286 4.350 -0.002 0.000 0.197 44 E C 0.400 177.010 176.600 0.016 0.000 1.007 44 E CA 1.033 57.444 56.400 0.017 0.000 0.849 44 E CB -0.071 29.643 29.700 0.023 0.000 0.774 44 E HN 0.671 nan 8.360 nan 0.000 0.506 45 E N -1.240 118.968 120.200 0.013 0.000 2.498 45 E HA 0.208 4.557 4.350 -0.002 0.000 0.203 45 E C 0.766 177.368 176.600 0.004 0.000 1.013 45 E CA 0.281 56.688 56.400 0.011 0.000 0.927 45 E CB 0.920 30.627 29.700 0.013 0.000 1.012 45 E HN 0.253 nan 8.360 nan 0.000 0.482 46 G N 1.490 110.289 108.800 -0.000 0.000 2.157 46 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.248 46 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.248 46 G C -0.021 174.870 174.900 -0.014 0.000 0.979 46 G CA -0.261 44.836 45.100 -0.006 0.000 0.650 46 G HN 0.156 nan 8.290 nan 0.000 0.529 47 N N 0.459 119.149 118.700 -0.017 0.000 2.515 47 N HA 0.424 5.163 4.740 -0.002 0.000 0.279 47 N C 0.335 175.820 175.510 -0.042 0.000 1.164 47 N CA -0.379 52.654 53.050 -0.027 0.000 0.982 47 N CB 0.577 39.048 38.487 -0.026 0.000 1.170 47 N HN 0.085 nan 8.380 nan 0.000 0.474 48 R N 2.077 122.542 120.500 -0.058 0.000 2.347 48 R HA 0.290 4.629 4.340 -0.002 0.000 0.304 48 R C 0.242 176.477 176.300 -0.109 0.000 1.072 48 R CA -0.106 55.941 56.100 -0.089 0.000 0.980 48 R CB 0.296 30.533 30.300 -0.105 0.000 0.986 48 R HN 0.415 nan 8.270 nan 0.000 0.448 49 R N 1.219 121.648 120.500 -0.118 0.000 2.836 49 R HA 0.357 4.696 4.340 -0.002 0.000 0.269 49 R C -0.027 176.175 176.300 -0.164 0.000 1.010 49 R CA -0.979 55.055 56.100 -0.109 0.000 0.930 49 R CB 1.218 31.503 30.300 -0.025 0.000 1.218 49 R HN 0.601 nan 8.270 nan 0.000 0.473 50 H N 0.408 119.434 119.070 -0.072 0.000 2.871 50 H HA 0.011 4.566 4.556 -0.001 0.000 0.355 50 H C 1.215 176.508 175.328 -0.059 0.000 1.092 50 H CA 0.690 56.678 56.048 -0.099 0.000 1.420 50 H CB 0.863 30.540 29.762 -0.142 0.000 1.400 50 H HN 0.753 nan 8.280 nan 0.000 0.604 51 A N 3.664 126.537 122.820 0.088 0.000 1.927 51 A HA -0.171 4.148 4.320 -0.002 0.000 0.220 51 A C 0.372 178.101 177.584 0.242 0.000 1.185 51 A CA 2.002 54.148 52.037 0.181 0.000 0.639 51 A CB -0.602 18.586 19.000 0.314 0.000 0.820 51 A HN 0.764 nan 8.150 nan 0.000 0.451 52 Y N -3.570 116.791 120.300 0.101 0.000 2.592 52 Y HA 0.585 5.134 4.550 -0.001 0.000 0.334 52 Y C -0.594 175.324 175.900 0.030 0.000 1.136 52 Y CA -0.847 57.286 58.100 0.056 0.000 1.042 52 Y CB 0.516 38.990 38.460 0.024 0.000 1.325 52 Y HN 0.121 nan 8.280 nan 0.000 0.457 53 T N -0.521 114.066 114.554 0.054 0.000 2.907 53 T HA 0.783 5.132 4.350 -0.002 0.000 0.292 53 T C -0.582 174.155 174.700 0.062 0.000 1.043 53 T CA -0.292 61.781 62.100 -0.045 0.000 1.003 53 T CB 1.691 70.532 68.868 -0.045 0.000 1.084 53 T HN 1.282 nan 8.240 nan 0.000 0.483 54 T N -0.114 114.444 114.554 0.006 0.000 2.900 54 T HA 0.767 5.116 4.350 -0.002 0.000 0.295 54 T C -0.371 174.258 174.700 -0.119 0.000 1.044 54 T CA -0.979 61.096 62.100 -0.042 0.000 0.995 54 T CB 1.149 70.007 68.868 -0.017 0.000 1.072 54 T HN 1.167 nan 8.240 nan 0.000 0.473 55 I N -0.851 119.630 120.570 -0.148 0.000 2.969 55 I HA 0.703 4.872 4.170 -0.002 0.000 0.307 55 I C -1.626 174.416 176.117 -0.125 0.000 1.149 55 I CA -1.813 59.428 61.300 -0.098 0.000 1.008 55 I CB 1.825 39.869 38.000 0.072 0.000 1.232 55 I HN 0.568 nan 8.210 nan 0.000 0.435 56 Y N 2.761 123.139 120.300 0.130 0.000 2.304 56 Y HA 0.546 5.095 4.550 -0.001 0.000 0.328 56 Y C -0.588 175.498 175.900 0.309 0.000 1.123 56 Y CA -0.276 57.923 58.100 0.165 0.000 1.218 56 Y CB 1.018 39.534 38.460 0.093 0.000 1.207 56 Y HN 0.454 nan 8.280 nan 0.000 0.495 57 F N 4.635 124.761 119.950 0.293 0.000 2.539 57 F HA 0.601 5.127 4.527 -0.002 0.000 0.318 57 F C -1.790 174.184 175.800 0.291 0.000 1.135 57 F CA -1.304 56.869 58.000 0.289 0.000 0.915 57 F CB 1.078 40.201 39.000 0.204 0.000 1.176 57 F HN 0.411 nan 8.300 nan 0.000 0.440 58 L N 7.290 128.372 121.223 -0.234 0.000 2.356 58 L HA 0.640 4.979 4.340 -0.002 0.000 0.277 58 L C -1.381 175.311 176.870 -0.296 0.000 0.996 58 L CA -0.264 54.489 54.840 -0.145 0.000 0.822 58 L CB 1.242 43.298 42.059 -0.005 0.000 1.256 58 L HN 0.856 nan 8.230 nan 0.000 0.413 59 C N 3.383 122.606 119.300 -0.128 0.000 2.435 59 C HA 0.941 5.400 4.460 -0.002 0.000 0.333 59 C C 0.304 175.387 174.990 0.154 0.000 1.202 59 C CA 0.130 59.144 59.018 -0.007 0.000 1.830 59 C CB 1.336 29.134 27.740 0.096 0.000 2.326 59 C HN 0.943 nan 8.230 nan 0.000 0.507 60 T N 2.004 116.670 114.554 0.186 0.000 2.883 60 T HA 0.560 4.909 4.350 -0.002 0.000 0.296 60 T C -2.474 172.314 174.700 0.146 0.000 1.117 60 T CA -1.199 61.016 62.100 0.192 0.000 1.006 60 T CB 1.675 70.680 68.868 0.229 0.000 1.191 60 T HN 0.336 nan 8.240 nan 0.000 0.508 61 P HA 0.083 nan 4.420 nan 0.000 0.223 61 P C 1.008 178.359 177.300 0.084 0.000 1.151 61 P CA 0.764 63.919 63.100 0.092 0.000 0.787 61 P CB 0.157 31.904 31.700 0.080 0.000 0.788 62 E N -1.148 119.115 120.200 0.104 0.000 2.435 62 E HA 0.051 4.400 4.350 -0.002 0.000 0.195 62 E C 0.399 177.058 176.600 0.098 0.000 1.029 62 E CA 0.411 56.870 56.400 0.098 0.000 0.865 62 E CB 0.102 29.869 29.700 0.111 0.000 0.833 62 E HN 0.002 nan 8.360 nan 0.000 0.510 63 S N 1.591 117.358 115.700 0.111 0.000 2.204 63 S HA 0.235 4.704 4.470 -0.002 0.000 0.147 63 S C -2.676 171.963 174.600 0.064 0.000 1.711 63 S CA -1.595 56.654 58.200 0.083 0.000 1.274 63 S CB 0.534 63.781 63.200 0.077 0.000 1.257 63 S HN -0.063 nan 8.310 nan 0.000 0.404 64 P HA 0.278 nan 4.420 nan 0.000 0.278 64 P C -0.386 176.872 177.300 -0.070 0.000 1.258 64 P CA -0.426 62.668 63.100 -0.010 0.000 0.811 64 P CB 1.103 32.753 31.700 -0.084 0.000 1.063 65 S N 0.081 115.814 115.700 0.055 0.000 2.537 65 S HA 0.275 4.744 4.470 -0.002 0.000 0.275 65 S C -0.137 174.391 174.600 -0.120 0.000 1.272 65 S CA -0.222 58.025 58.200 0.078 0.000 1.050 65 S CB -0.370 63.001 63.200 0.285 0.000 0.961 65 S HN 0.350 nan 8.310 nan 0.000 0.496 66 H N 2.174 121.205 119.070 -0.066 0.000 2.534 66 H HA 0.405 4.960 4.556 -0.001 0.000 0.364 66 H C -0.070 175.273 175.328 0.025 0.000 1.328 66 H CA -0.602 55.339 56.048 -0.179 0.000 1.415 66 H CB 0.295 29.675 29.762 -0.637 0.000 1.573 66 H HN 0.500 nan 8.280 nan 0.000 0.601 67 L N 2.895 124.188 121.223 0.117 0.000 2.410 67 L HA 0.186 4.525 4.340 -0.002 0.000 0.273 67 L C 0.354 177.339 176.870 0.193 0.000 1.152 67 L CA 0.036 54.930 54.840 0.090 0.000 0.855 67 L CB -0.062 42.036 42.059 0.065 0.000 1.129 67 L HN 0.750 nan 8.230 nan 0.000 0.463 68 H N 2.995 121.960 119.070 -0.175 0.000 2.928 68 H HA 0.611 5.166 4.556 -0.002 0.000 0.285 68 H C -1.410 173.767 175.328 -0.253 0.000 1.438 68 H CA -1.270 54.573 56.048 -0.342 0.000 1.176 68 H CB 2.156 31.424 29.762 -0.823 0.000 1.864 68 H HN 0.504 nan 8.280 nan 0.000 0.567 69 R N 1.221 121.601 120.500 -0.200 0.000 2.508 69 R HA 0.390 4.729 4.340 -0.002 0.000 0.283 69 R C -1.421 174.939 176.300 0.099 0.000 1.120 69 R CA -0.464 55.675 56.100 0.066 0.000 0.958 69 R CB 1.843 32.288 30.300 0.241 0.000 1.215 69 R HN 0.611 nan 8.270 nan 0.000 0.427 70 L N 2.125 123.520 121.223 0.287 0.000 2.569 70 L HA 0.427 4.766 4.340 -0.002 0.000 0.247 70 L C 1.426 178.401 176.870 0.176 0.000 1.135 70 L CA -0.668 54.325 54.840 0.256 0.000 0.812 70 L CB 1.104 43.384 42.059 0.368 0.000 1.431 70 L HN 0.907 nan 8.230 nan 0.000 0.499 71 C N -2.967 116.408 119.300 0.126 0.000 3.336 71 C HA 0.441 4.900 4.460 -0.002 0.000 0.291 71 C C 0.681 175.719 174.990 0.080 0.000 1.363 71 C CA -0.528 58.547 59.018 0.094 0.000 1.737 71 C CB -0.474 27.305 27.740 0.064 0.000 2.274 71 C HN 0.557 nan 8.230 nan 0.000 0.663 72 S N 1.253 117.012 115.700 0.097 0.000 2.638 72 S HA 0.524 4.993 4.470 -0.002 0.000 0.302 72 S C -1.222 173.424 174.600 0.075 0.000 1.096 72 S CA -0.220 58.026 58.200 0.078 0.000 0.953 72 S CB 1.233 64.483 63.200 0.084 0.000 1.107 72 S HN 0.442 nan 8.310 nan 0.000 0.503 73 D N 2.153 122.573 120.400 0.034 0.000 2.414 73 D HA 0.169 4.808 4.640 -0.002 0.000 0.242 73 D C 0.026 176.334 176.300 0.013 0.000 1.129 73 D CA 0.331 54.328 54.000 -0.006 0.000 0.885 73 D CB 0.503 41.281 40.800 -0.037 0.000 1.198 73 D HN 0.485 nan 8.370 nan 0.000 0.437 74 E N 0.534 120.724 120.200 -0.016 0.000 2.176 74 E HA 0.341 4.690 4.350 -0.002 0.000 0.267 74 E C -1.166 175.416 176.600 -0.031 0.000 0.893 74 E CA -0.655 55.734 56.400 -0.017 0.000 0.761 74 E CB 1.024 30.757 29.700 0.055 0.000 1.133 74 E HN 0.176 nan 8.360 nan 0.000 0.409 75 T N 3.984 118.483 114.554 -0.092 0.000 2.794 75 T HA 0.361 4.710 4.350 -0.002 0.000 0.280 75 T C -1.201 173.444 174.700 -0.092 0.000 0.987 75 T CA -0.444 61.642 62.100 -0.024 0.000 0.993 75 T CB 0.322 69.162 68.868 -0.046 0.000 0.939 75 T HN 0.327 nan 8.240 nan 0.000 0.449 76 W N 2.779 124.074 121.300 -0.008 0.000 2.478 76 W HA 0.713 5.372 4.660 -0.002 0.000 0.318 76 W C -0.251 176.281 176.519 0.022 0.000 1.062 76 W CA -0.911 56.454 57.345 0.033 0.000 1.210 76 W CB 0.992 30.502 29.460 0.083 0.000 1.325 76 W HN 0.323 nan 8.180 nan 0.000 0.496 77 M N 3.373 123.062 119.600 0.149 0.000 2.253 77 M HA 0.258 4.737 4.480 -0.002 0.000 0.314 77 M C -0.958 175.287 176.300 -0.091 0.000 1.019 77 M CA -0.915 54.392 55.300 0.012 0.000 0.932 77 M CB 1.329 33.864 32.600 -0.108 0.000 1.606 77 M HN 0.376 nan 8.290 nan 0.000 0.430 78 Y N 3.273 123.500 120.300 -0.121 0.000 2.359 78 Y HA 0.203 4.752 4.550 -0.002 0.000 0.330 78 Y C 0.297 176.070 175.900 -0.212 0.000 1.143 78 Y CA 0.825 58.857 58.100 -0.113 0.000 1.318 78 Y CB 0.511 38.957 38.460 -0.024 0.000 1.234 78 Y HN 0.744 nan 8.280 nan 0.000 0.522 79 H N 3.622 122.251 119.070 -0.734 0.000 2.258 79 H HA 0.566 5.121 4.556 -0.002 0.000 0.250 79 H C -0.338 174.504 175.328 -0.809 0.000 0.908 79 H CA 0.769 56.476 56.048 -0.568 0.000 1.096 79 H CB 0.524 30.070 29.762 -0.359 0.000 1.422 79 H HN 0.599 nan 8.280 nan 0.000 0.469 80 A N -0.500 121.807 122.820 -0.854 0.000 2.601 80 A HA 0.567 4.886 4.320 -0.002 0.000 0.291 80 A C 0.124 177.533 177.584 -0.291 0.000 1.075 80 A CA 0.089 51.877 52.037 -0.415 0.000 0.671 80 A CB 1.039 19.961 19.000 -0.130 0.000 1.277 80 A HN 0.687 nan 8.150 nan 0.000 0.417 81 G N 0.447 109.178 108.800 -0.115 0.000 2.568 81 G HA2 0.113 4.072 3.960 -0.002 0.000 0.222 81 G HA3 0.113 4.072 3.960 -0.002 0.000 0.222 81 G C -0.701 174.103 174.900 -0.160 0.000 1.321 81 G CA 0.019 44.789 45.100 -0.549 0.000 0.893 81 G HN 1.083 nan 8.290 nan 0.000 0.569 82 D N 2.678 122.916 120.400 -0.271 0.000 2.361 82 D HA 0.425 5.064 4.640 -0.002 0.000 0.239 82 D C -1.662 174.670 176.300 0.053 0.000 1.200 82 D CA -0.050 53.906 54.000 -0.074 0.000 0.915 82 D CB 0.323 41.071 40.800 -0.086 0.000 1.170 82 D HN 0.357 nan 8.370 nan 0.000 0.444 83 P HA 0.105 nan 4.420 nan 0.000 0.275 83 P C -0.372 176.946 177.300 0.029 0.000 1.227 83 P CA -0.480 62.621 63.100 0.001 0.000 0.781 83 P CB 0.696 32.337 31.700 -0.098 0.000 0.906 84 L N 2.683 123.948 121.223 0.070 0.000 2.305 84 L HA 0.247 4.586 4.340 -0.002 0.000 0.281 84 L C 0.495 177.326 176.870 -0.065 0.000 1.085 84 L CA -0.102 54.770 54.840 0.054 0.000 0.813 84 L CB 0.569 42.710 42.059 0.137 0.000 1.157 84 L HN 0.352 nan 8.230 nan 0.000 0.436 85 Q N 4.801 124.554 119.800 -0.078 0.000 2.331 85 Q HA 0.419 4.758 4.340 -0.002 0.000 0.257 85 Q C -1.480 174.348 176.000 -0.288 0.000 0.957 85 Q CA -0.444 55.234 55.803 -0.208 0.000 0.923 85 Q CB 0.924 29.566 28.738 -0.160 0.000 1.212 85 Q HN 0.671 nan 8.270 nan 0.000 0.443 86 L N 4.939 125.912 121.223 -0.417 0.000 2.282 86 L HA 0.383 4.722 4.340 -0.002 0.000 0.288 86 L C -0.402 176.225 176.870 -0.404 0.000 1.033 86 L CA -0.623 53.984 54.840 -0.389 0.000 0.807 86 L CB 0.961 42.713 42.059 -0.512 0.000 1.209 86 L HN 0.619 nan 8.230 nan 0.000 0.423 87 H N 4.017 123.040 119.070 -0.078 0.000 2.581 87 H HA 0.346 4.901 4.556 -0.002 0.000 0.308 87 H C -0.837 174.483 175.328 -0.014 0.000 1.040 87 H CA -0.614 55.446 56.048 0.021 0.000 1.231 87 H CB 1.704 31.592 29.762 0.210 0.000 1.396 87 H HN 0.214 nan 8.280 nan 0.000 0.467 88 V N 6.105 125.901 119.914 -0.196 0.000 2.409 88 V HA 0.245 4.364 4.120 -0.002 0.000 0.291 88 V C 0.381 176.392 176.094 -0.138 0.000 1.020 88 V CA -0.621 61.607 62.300 -0.121 0.000 0.848 88 V CB 1.623 33.344 31.823 -0.171 0.000 0.990 88 V HN 0.621 nan 8.190 nan 0.000 0.430 89 I N 6.001 126.569 120.570 -0.002 0.000 2.337 89 I HA 0.343 4.512 4.170 -0.002 0.000 0.285 89 I C -0.087 176.063 176.117 0.054 0.000 1.041 89 I CA -0.274 60.997 61.300 -0.048 0.000 1.199 89 I CB 0.891 38.760 38.000 -0.220 0.000 1.370 89 I HN 0.382 nan 8.210 nan 0.000 0.470 90 L N 6.216 127.433 121.223 -0.010 0.000 2.456 90 L HA 0.125 4.464 4.340 -0.002 0.000 0.272 90 L C 1.650 178.400 176.870 -0.200 0.000 1.189 90 L CA 0.192 55.002 54.840 -0.050 0.000 0.846 90 L CB 0.735 42.752 42.059 -0.071 0.000 1.111 90 L HN 0.638 nan 8.230 nan 0.000 0.475 91 K N 1.290 121.467 120.400 -0.372 0.000 1.984 91 K HA -0.043 4.276 4.320 -0.002 0.000 0.209 91 K C -0.021 176.289 176.600 -0.482 0.000 1.046 91 K CA 1.075 56.840 56.287 -0.871 0.000 0.934 91 K CB 0.323 32.468 32.500 -0.592 0.000 0.717 91 K HN 0.635 nan 8.250 nan 0.000 0.438 92 D N -0.271 119.974 120.400 -0.259 0.000 2.419 92 D HA 0.197 4.836 4.640 -0.002 0.000 0.234 92 D C -2.541 173.694 176.300 -0.108 0.000 1.014 92 D CA -1.923 51.985 54.000 -0.153 0.000 0.919 92 D CB 1.509 42.243 40.800 -0.110 0.000 1.366 92 D HN -0.109 nan 8.370 nan 0.000 0.490 93 P HA 0.000 nan 4.420 nan 0.000 0.229 93 P C -0.031 177.237 177.300 -0.053 0.000 1.485 93 P CA 0.704 63.773 63.100 -0.053 0.000 1.217 93 P CB -0.309 31.369 31.700 -0.036 0.000 1.852 94 Q N -0.031 119.731 119.800 -0.063 0.000 2.220 94 Q HA 0.010 4.349 4.340 -0.002 0.000 0.205 94 Q C 0.750 176.711 176.000 -0.064 0.000 0.865 94 Q CA -0.003 55.763 55.803 -0.062 0.000 0.960 94 Q CB 0.244 28.940 28.738 -0.070 0.000 1.097 94 Q HN 0.290 nan 8.270 nan 0.000 0.493 95 D N 0.904 121.269 120.400 -0.058 0.000 2.219 95 D HA -0.151 4.489 4.640 -0.002 0.000 0.205 95 D C 1.351 177.618 176.300 -0.056 0.000 0.970 95 D CA 0.958 54.920 54.000 -0.064 0.000 0.851 95 D CB 0.293 41.073 40.800 -0.033 0.000 0.943 95 D HN 0.217 nan 8.370 nan 0.000 0.488 96 E N 0.583 120.757 120.200 -0.043 0.000 2.216 96 E HA -0.072 4.277 4.350 -0.002 0.000 0.192 96 E C 1.172 177.750 176.600 -0.036 0.000 0.988 96 E CA 0.540 56.919 56.400 -0.035 0.000 0.834 96 E CB -0.120 29.564 29.700 -0.028 0.000 0.772 96 E HN 0.325 nan 8.360 nan 0.000 0.479 97 D N 1.105 121.481 120.400 -0.039 0.000 2.269 97 D HA -0.063 4.576 4.640 -0.002 0.000 0.208 97 D C 1.007 177.283 176.300 -0.039 0.000 0.963 97 D CA 0.808 54.786 54.000 -0.036 0.000 0.864 97 D CB 0.105 40.884 40.800 -0.035 0.000 0.936 97 D HN 0.185 nan 8.370 nan 0.000 0.505 118 P HA 0.489 nan 4.420 nan 0.000 0.267 118 P C -0.033 177.276 177.300 0.016 0.000 1.200 118 P CA 0.047 63.169 63.100 0.036 0.000 0.772 118 P CB 1.022 32.750 31.700 0.047 0.000 0.855 119 K N 0.653 121.077 120.400 0.040 0.000 2.221 119 K HA 0.464 4.783 4.320 -0.002 0.000 0.243 119 K C -0.229 176.369 176.600 -0.003 0.000 0.968 119 K CA -0.728 55.507 56.287 -0.087 0.000 0.846 119 K CB 0.011 32.425 32.500 -0.143 0.000 1.141 119 K HN 0.506 nan 8.250 nan 0.000 0.434 120 Y N -0.073 120.181 120.300 -0.076 0.000 3.389 120 Y HA -0.249 4.300 4.550 -0.002 0.000 0.213 120 Y C 1.510 177.464 175.900 0.090 0.000 1.272 120 Y CA 1.038 59.029 58.100 -0.181 0.000 1.444 120 Y CB -2.408 35.654 38.460 -0.664 0.000 1.445 120 Y HN 0.781 nan 8.280 nan 0.000 0.583 121 Q N -0.886 119.031 119.800 0.195 0.000 2.339 121 Q HA 0.188 4.527 4.340 -0.002 0.000 0.205 121 Q C 0.450 176.622 176.000 0.287 0.000 0.925 121 Q CA 0.717 56.667 55.803 0.245 0.000 0.898 121 Q CB 0.716 29.517 28.738 0.105 0.000 1.013 121 Q HN 0.271 nan 8.270 nan 0.000 0.504 122 V N 1.861 121.880 119.914 0.176 0.000 2.370 122 V HA 0.165 4.284 4.120 -0.002 0.000 0.279 122 V C -0.751 175.426 176.094 0.138 0.000 1.029 122 V CA -0.709 61.679 62.300 0.146 0.000 0.870 122 V CB 0.618 32.469 31.823 0.046 0.000 0.984 122 V HN 0.136 nan 8.190 nan 0.000 0.451 123 Y N 6.403 126.750 120.300 0.078 0.000 2.334 123 Y HA 0.668 5.216 4.550 -0.002 0.000 0.328 123 Y C 0.186 176.079 175.900 -0.012 0.000 1.130 123 Y CA -0.663 57.436 58.100 -0.002 0.000 1.163 123 Y CB 0.908 39.403 38.460 0.058 0.000 1.207 123 Y HN 0.490 nan 8.280 nan 0.000 0.471 124 R N 5.301 125.229 120.500 -0.953 0.000 2.628 124 R HA 0.369 4.708 4.340 -0.002 0.000 0.288 124 R C -1.309 174.371 176.300 -1.033 0.000 0.980 124 R CA -1.087 54.576 56.100 -0.730 0.000 0.891 124 R CB 2.273 32.338 30.300 -0.391 0.000 1.188 124 R HN 0.780 nan 8.270 nan 0.000 0.450 125 R N 2.442 122.573 120.500 -0.616 0.000 2.265 125 R HA 0.399 4.738 4.340 -0.002 0.000 0.328 125 R C -1.126 174.917 176.300 -0.428 0.000 0.969 125 R CA -0.435 55.391 56.100 -0.457 0.000 0.832 125 R CB 1.138 31.326 30.300 -0.188 0.000 1.139 125 R HN 0.303 nan 8.270 nan 0.000 0.457 126 V N 6.406 126.005 119.914 -0.525 0.000 2.459 126 V HA 0.344 4.463 4.120 -0.002 0.000 0.295 126 V C 0.072 175.916 176.094 -0.417 0.000 1.029 126 V CA -0.832 61.130 62.300 -0.563 0.000 0.874 126 V CB 1.710 32.938 31.823 -0.992 0.000 0.985 126 V HN 0.691 nan 8.190 nan 0.000 0.438 127 L N 5.065 126.103 121.223 -0.308 0.000 2.257 127 L HA 0.441 4.780 4.340 -0.002 0.000 0.290 127 L C -0.401 176.354 176.870 -0.191 0.000 1.044 127 L CA -0.556 54.150 54.840 -0.223 0.000 0.810 127 L CB 1.676 43.631 42.059 -0.174 0.000 1.193 127 L HN 0.399 nan 8.230 nan 0.000 0.425 128 V N 3.938 123.770 119.914 -0.136 0.000 2.339 128 V HA 0.637 4.756 4.120 -0.002 0.000 0.261 128 V C 0.665 176.729 176.094 -0.050 0.000 1.058 128 V CA -0.036 62.241 62.300 -0.039 0.000 0.897 128 V CB 0.633 32.501 31.823 0.075 0.000 1.052 128 V HN 0.961 nan 8.190 nan 0.000 0.480 129 G N 3.095 111.745 108.800 -0.251 0.000 2.606 129 G HA2 0.587 4.546 3.960 -0.002 0.000 0.300 129 G HA3 0.587 4.546 3.960 -0.002 0.000 0.300 129 G C 0.167 174.635 174.900 -0.720 0.000 1.360 129 G CA 0.117 44.771 45.100 -0.743 0.000 0.783 129 G HN 0.621 nan 8.290 nan 0.000 0.484 130 A N -0.737 121.564 122.820 -0.864 0.000 2.220 130 A HA 0.320 4.639 4.320 -0.002 0.000 0.211 130 A C 1.328 178.784 177.584 -0.214 0.000 1.176 130 A CA 0.121 51.912 52.037 -0.410 0.000 0.834 130 A CB 0.011 18.847 19.000 -0.273 0.000 0.868 130 A HN 0.399 nan 8.150 nan 0.000 0.488 131 R N 0.993 121.362 120.500 -0.217 0.000 3.268 131 R HA 0.167 4.506 4.340 -0.002 0.000 0.217 131 R C 1.188 177.422 176.300 -0.109 0.000 1.568 131 R CA 0.199 56.222 56.100 -0.129 0.000 1.322 131 R CB 0.112 30.343 30.300 -0.114 0.000 1.280 131 R HN 0.380 nan 8.270 nan 0.000 0.667 132 V N -0.649 119.212 119.914 -0.088 0.000 2.720 132 V HA -0.233 3.886 4.120 -0.002 0.000 0.256 132 V C 2.192 178.252 176.094 -0.056 0.000 1.082 132 V CA 1.631 63.889 62.300 -0.069 0.000 1.101 132 V CB -0.403 31.390 31.823 -0.049 0.000 0.693 132 V HN 0.594 nan 8.190 nan 0.000 0.479 133 E N 2.159 122.329 120.200 -0.050 0.000 2.160 133 E HA -0.276 4.073 4.350 -0.002 0.000 0.195 133 E C 1.974 178.546 176.600 -0.047 0.000 0.991 133 E CA 1.596 57.971 56.400 -0.042 0.000 0.810 133 E CB -0.484 29.195 29.700 -0.035 0.000 0.742 133 E HN 0.662 nan 8.360 nan 0.000 0.466 134 R N -0.038 120.427 120.500 -0.058 0.000 2.334 134 R HA 0.150 4.489 4.340 -0.002 0.000 0.220 134 R C 0.899 177.157 176.300 -0.070 0.000 0.917 134 R CA 0.464 56.527 56.100 -0.061 0.000 1.073 134 R CB 0.395 30.655 30.300 -0.066 0.000 1.056 134 R HN 0.457 nan 8.270 nan 0.000 0.506 135 G N 1.205 109.962 108.800 -0.072 0.000 2.175 135 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.244 135 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.244 135 G C -0.179 174.659 174.900 -0.103 0.000 0.982 135 G CA -0.312 44.739 45.100 -0.081 0.000 0.641 135 G HN 0.385 nan 8.290 nan 0.000 0.527 136 E N -0.057 120.075 120.200 -0.113 0.000 2.373 136 E HA 0.543 4.892 4.350 -0.002 0.000 0.267 136 E C 0.091 176.620 176.600 -0.118 0.000 1.032 136 E CA -0.057 56.260 56.400 -0.139 0.000 0.889 136 E CB 1.067 30.663 29.700 -0.174 0.000 0.984 136 E HN 0.332 nan 8.360 nan 0.000 0.425 137 L N 3.536 124.692 121.223 -0.111 0.000 2.333 137 L HA 0.215 4.554 4.340 -0.002 0.000 0.280 137 L C 1.072 177.931 176.870 -0.018 0.000 1.004 137 L CA -0.412 54.398 54.840 -0.049 0.000 0.820 137 L CB 1.229 43.279 42.059 -0.016 0.000 1.247 137 L HN 0.543 nan 8.230 nan 0.000 0.416 138 L N 1.573 122.797 121.223 0.000 0.000 2.141 138 L HA -0.030 4.309 4.340 -0.002 0.000 0.209 138 L C 0.872 177.801 176.870 0.099 0.000 1.094 138 L CA 1.368 56.236 54.840 0.047 0.000 0.763 138 L CB -0.063 42.024 42.059 0.047 0.000 0.908 138 L HN 0.660 nan 8.230 nan 0.000 0.437 139 Q N -1.141 118.716 119.800 0.096 0.000 2.389 139 Q HA 0.328 4.667 4.340 -0.002 0.000 0.277 139 Q C -1.953 174.159 176.000 0.186 0.000 1.082 139 Q CA -0.642 55.236 55.803 0.125 0.000 0.810 139 Q CB 2.738 31.517 28.738 0.069 0.000 1.374 139 Q HN -0.017 nan 8.270 nan 0.000 0.422 140 Y N 0.059 120.394 120.300 0.058 0.000 2.573 140 Y HA 0.366 4.915 4.550 -0.002 0.000 0.328 140 Y C -1.836 174.110 175.900 0.076 0.000 1.170 140 Y CA -0.284 57.829 58.100 0.020 0.000 1.078 140 Y CB 2.192 40.626 38.460 -0.044 0.000 1.341 140 Y HN 0.548 nan 8.280 nan 0.000 0.459 141 T N 5.136 119.169 114.554 -0.868 0.000 2.815 141 T HA 0.444 4.793 4.350 -0.002 0.000 0.289 141 T C -1.275 172.997 174.700 -0.713 0.000 1.000 141 T CA -0.563 61.229 62.100 -0.513 0.000 0.958 141 T CB 1.104 69.768 68.868 -0.340 0.000 0.944 141 T HN 0.446 nan 8.240 nan 0.000 0.442 142 V N 7.197 126.905 119.914 -0.343 0.000 2.405 142 V HA 0.243 4.362 4.120 -0.002 0.000 0.264 142 V C -2.033 173.897 176.094 -0.274 0.000 1.048 142 V CA -1.833 60.257 62.300 -0.349 0.000 0.966 142 V CB 0.442 31.891 31.823 -0.623 0.000 1.015 142 V HN 0.667 nan 8.190 nan 0.000 0.477 143 P HA 0.152 nan 4.420 nan 0.000 0.271 143 P C 0.433 177.696 177.300 -0.062 0.000 1.218 143 P CA 0.074 63.100 63.100 -0.124 0.000 0.780 143 P CB 0.523 32.161 31.700 -0.103 0.000 0.901 144 G N 1.214 110.005 108.800 -0.015 0.000 2.305 144 G HA2 0.312 4.271 3.960 -0.002 0.000 0.243 144 G HA3 0.312 4.271 3.960 -0.002 0.000 0.243 144 G C 0.996 175.937 174.900 0.068 0.000 1.288 144 G CA 0.368 45.497 45.100 0.049 0.000 0.901 144 G HN 0.879 nan 8.290 nan 0.000 0.516 145 G N 0.567 109.450 108.800 0.138 0.000 2.179 145 G HA2 0.176 4.135 3.960 -0.002 0.000 0.220 145 G HA3 0.176 4.135 3.960 -0.002 0.000 0.220 145 G C 0.643 175.700 174.900 0.262 0.000 0.990 145 G CA 0.392 45.601 45.100 0.181 0.000 0.646 145 G HN 1.908 nan 8.290 nan 0.000 0.517 146 A N 0.211 123.161 122.820 0.216 0.000 2.388 146 A HA 0.709 5.028 4.320 -0.002 0.000 0.257 146 A C 0.511 178.305 177.584 0.351 0.000 1.095 146 A CA -0.076 52.117 52.037 0.260 0.000 0.791 146 A CB 0.272 19.338 19.000 0.110 0.000 1.029 146 A HN 0.771 nan 8.150 nan 0.000 0.489 147 I N 2.638 123.343 120.570 0.226 0.000 2.371 147 I HA 0.454 4.623 4.170 -0.002 0.000 0.290 147 I C -0.330 175.875 176.117 0.147 0.000 1.028 147 I CA 0.168 61.508 61.300 0.066 0.000 1.345 147 I CB 0.179 38.022 38.000 -0.263 0.000 1.407 147 I HN 0.657 nan 8.210 nan 0.000 0.501 148 F N 3.832 123.680 119.950 -0.171 0.000 2.662 148 F HA 0.976 5.502 4.527 -0.002 0.000 0.312 148 F C -0.315 175.362 175.800 -0.205 0.000 1.113 148 F CA -0.896 57.006 58.000 -0.163 0.000 0.951 148 F CB 1.363 40.280 39.000 -0.138 0.000 1.344 148 F HN 0.493 nan 8.300 nan 0.000 0.462 149 G N -0.093 108.757 108.800 0.083 0.000 2.608 149 G HA2 0.647 4.606 3.960 -0.002 0.000 0.291 149 G HA3 0.647 4.606 3.960 -0.002 0.000 0.291 149 G C -1.996 173.033 174.900 0.216 0.000 1.425 149 G CA -0.466 44.688 45.100 0.091 0.000 0.787 149 G HN 1.395 nan 8.290 nan 0.000 0.484 150 S N -1.370 114.455 115.700 0.208 0.000 2.595 150 S HA 0.925 5.394 4.470 -0.002 0.000 0.281 150 S C -0.294 174.444 174.600 0.229 0.000 1.117 150 S CA 0.294 58.615 58.200 0.203 0.000 0.873 150 S CB 1.903 65.163 63.200 0.099 0.000 1.108 150 S HN 2.287 nan 8.310 nan 0.000 0.477 151 S N -0.208 115.626 115.700 0.222 0.000 2.636 151 S HA 0.786 5.255 4.470 -0.002 0.000 0.268 151 S C -1.709 172.974 174.600 0.138 0.000 1.159 151 S CA -0.760 57.548 58.200 0.180 0.000 0.815 151 S CB 0.989 64.297 63.200 0.180 0.000 1.130 151 S HN 1.224 nan 8.310 nan 0.000 0.471 152 V N 0.943 120.923 119.914 0.110 0.000 2.760 152 V HA 0.821 4.940 4.120 -0.002 0.000 0.309 152 V C 0.545 176.679 176.094 0.066 0.000 1.077 152 V CA -0.288 62.059 62.300 0.079 0.000 0.910 152 V CB 1.597 33.469 31.823 0.082 0.000 1.008 152 V HN 1.430 nan 8.190 nan 0.000 0.424 153 A N 3.090 125.937 122.820 0.045 0.000 2.406 153 A HA 0.633 4.952 4.320 -0.002 0.000 0.243 153 A C 1.186 178.795 177.584 0.041 0.000 1.082 153 A CA 0.584 52.644 52.037 0.039 0.000 0.786 153 A CB 0.562 19.575 19.000 0.022 0.000 1.029 153 A HN 1.512 nan 8.150 nan 0.000 0.495 154 A N 0.287 123.131 122.820 0.040 0.000 2.220 154 A HA 0.526 4.845 4.320 -0.002 0.000 0.211 154 A C 0.868 178.473 177.584 0.035 0.000 1.176 154 A CA 1.556 53.619 52.037 0.042 0.000 0.834 154 A CB -0.631 18.394 19.000 0.042 0.000 0.868 154 A HN 1.469 nan 8.150 nan 0.000 0.488 155 D N -3.169 117.247 120.400 0.026 0.000 2.768 155 D HA 0.605 5.244 4.640 -0.002 0.000 0.327 155 D C 0.575 176.883 176.300 0.013 0.000 1.302 155 D CA 0.055 54.067 54.000 0.021 0.000 0.897 155 D CB -0.141 40.671 40.800 0.020 0.000 1.420 155 D HN 1.672 nan 8.370 nan 0.000 0.494 156 G N -1.685 107.121 108.800 0.010 0.000 2.601 156 G HA2 0.261 4.220 3.960 -0.002 0.000 0.252 156 G HA3 0.261 4.220 3.960 -0.002 0.000 0.252 156 G C 1.466 176.366 174.900 0.000 0.000 1.294 156 G CA 1.963 47.065 45.100 0.004 0.000 0.912 156 G HN 2.090 nan 8.290 nan 0.000 0.574 157 A N -1.479 121.338 122.820 -0.006 0.000 1.930 157 A HA 0.126 4.445 4.320 -0.002 0.000 0.217 157 A C 1.818 179.392 177.584 -0.018 0.000 1.175 157 A CA 2.446 54.476 52.037 -0.012 0.000 0.627 157 A CB -0.278 18.711 19.000 -0.018 0.000 0.815 157 A HN 0.644 nan 8.150 nan 0.000 0.443 158 D N -0.602 119.787 120.400 -0.019 0.000 2.340 158 D HA 0.196 4.835 4.640 -0.002 0.000 0.220 158 D C 0.644 176.935 176.300 -0.015 0.000 1.039 158 D CA 0.885 54.870 54.000 -0.025 0.000 0.866 158 D CB 0.219 41.001 40.800 -0.030 0.000 0.913 158 D HN 0.358 nan 8.370 nan 0.000 0.523 159 G N 0.741 109.538 108.800 -0.005 0.000 3.712 159 G HA2 0.183 4.142 3.960 -0.002 0.000 0.327 159 G HA3 0.183 4.142 3.960 -0.002 0.000 0.327 159 G C 0.449 175.356 174.900 0.012 0.000 1.566 159 G CA -0.334 44.769 45.100 0.005 0.000 0.953 159 G HN -0.181 nan 8.290 nan 0.000 0.488 160 Q N 0.715 120.519 119.800 0.007 0.000 2.404 160 Q HA 0.194 4.533 4.340 -0.002 0.000 0.262 160 Q C 2.105 178.130 176.000 0.040 0.000 0.846 160 Q CA 0.714 56.529 55.803 0.020 0.000 0.978 160 Q CB 1.240 29.986 28.738 0.013 0.000 1.156 160 Q HN 0.562 nan 8.270 nan 0.000 0.548 161 A N -0.066 122.772 122.820 0.030 0.000 2.267 161 A HA 0.425 4.744 4.320 -0.002 0.000 0.213 161 A C 1.338 179.052 177.584 0.216 0.000 1.192 161 A CA 0.930 53.027 52.037 0.100 0.000 0.851 161 A CB 0.058 19.072 19.000 0.023 0.000 0.881 161 A HN 0.366 nan 8.150 nan 0.000 0.494 162 G N -1.590 107.292 108.800 0.137 0.000 2.143 162 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.248 162 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.248 162 G C -0.008 175.070 174.900 0.297 0.000 0.991 162 G CA 0.970 46.185 45.100 0.191 0.000 0.689 162 G HN 1.943 nan 8.290 nan 0.000 0.522 163 Y N -3.037 117.315 120.300 0.087 0.000 2.741 163 Y HA 0.747 5.296 4.550 -0.002 0.000 0.339 163 Y C -0.737 175.212 175.900 0.083 0.000 1.226 163 Y CA -0.869 57.281 58.100 0.082 0.000 1.072 163 Y CB 0.633 39.146 38.460 0.088 0.000 1.331 163 Y HN 0.698 nan 8.280 nan 0.000 0.453 164 S N 1.698 117.444 115.700 0.077 0.000 2.614 164 S HA 0.688 5.157 4.470 -0.002 0.000 0.288 164 S C -2.290 172.394 174.600 0.141 0.000 1.137 164 S CA -0.548 57.654 58.200 0.004 0.000 0.992 164 S CB 1.191 64.445 63.200 0.089 0.000 1.026 164 S HN 0.881 nan 8.310 nan 0.000 0.486 165 L N 7.002 128.244 121.223 0.033 0.000 2.333 165 L HA 0.900 5.239 4.340 -0.002 0.000 0.280 165 L C -0.736 176.121 176.870 -0.021 0.000 1.004 165 L CA -0.381 54.442 54.840 -0.029 0.000 0.820 165 L CB 1.513 43.366 42.059 -0.343 0.000 1.247 165 L HN 0.581 nan 8.230 nan 0.000 0.416 166 V N 0.758 120.781 119.914 0.182 0.000 3.182 166 V HA 0.776 4.895 4.120 -0.002 0.000 0.308 166 V C -0.543 175.757 176.094 0.343 0.000 1.240 166 V CA -0.607 61.806 62.300 0.189 0.000 1.063 166 V CB 1.840 33.879 31.823 0.360 0.000 1.076 166 V HN 0.715 nan 8.190 nan 0.000 0.446 167 S N 0.086 115.877 115.700 0.153 0.000 2.501 167 S HA 0.748 5.217 4.470 -0.002 0.000 0.301 167 S C -0.547 173.996 174.600 -0.095 0.000 1.096 167 S CA -0.393 57.884 58.200 0.129 0.000 1.063 167 S CB 1.187 64.499 63.200 0.186 0.000 1.042 167 S HN 1.018 nan 8.310 nan 0.000 0.494 168 C N 3.293 122.454 119.300 -0.233 0.000 2.456 168 C HA 0.680 5.139 4.460 -0.002 0.000 0.325 168 C C -0.249 174.571 174.990 -0.284 0.000 1.217 168 C CA -0.875 57.855 59.018 -0.480 0.000 1.687 168 C CB -0.153 27.071 27.740 -0.860 0.000 2.270 168 C HN 0.745 nan 8.230 nan 0.000 0.499 169 I N 2.311 122.735 120.570 -0.243 0.000 2.478 169 I HA 0.382 4.551 4.170 -0.002 0.000 0.287 169 I C -0.759 175.320 176.117 -0.064 0.000 1.042 169 I CA -0.419 60.821 61.300 -0.100 0.000 1.067 169 I CB 1.565 39.525 38.000 -0.068 0.000 1.233 169 I HN 0.294 nan 8.210 nan 0.000 0.431 170 V N 4.707 124.630 119.914 0.015 0.000 2.394 170 V HA 0.474 4.593 4.120 -0.002 0.000 0.282 170 V C 0.002 176.171 176.094 0.126 0.000 1.031 170 V CA -0.193 62.158 62.300 0.084 0.000 0.881 170 V CB 1.623 33.554 31.823 0.180 0.000 0.982 170 V HN 0.786 nan 8.190 nan 0.000 0.451 171 S N 6.591 122.354 115.700 0.104 0.000 2.720 171 S HA 0.585 5.054 4.470 -0.002 0.000 0.278 171 S C -2.807 171.842 174.600 0.082 0.000 1.172 171 S CA -1.038 57.233 58.200 0.119 0.000 1.019 171 S CB 1.956 65.227 63.200 0.118 0.000 1.049 171 S HN 0.509 nan 8.310 nan 0.000 0.483 172 P HA 0.199 nan 4.420 nan 0.000 0.270 172 P C 0.391 177.752 177.300 0.102 0.000 1.221 172 P CA -0.009 63.145 63.100 0.090 0.000 0.788 172 P CB 0.236 31.970 31.700 0.056 0.000 0.904 173 G N 0.586 109.451 108.800 0.107 0.000 2.559 173 G HA2 0.126 4.085 3.960 -0.002 0.000 0.235 173 G HA3 0.126 4.085 3.960 -0.002 0.000 0.235 173 G C -0.679 174.299 174.900 0.129 0.000 1.266 173 G CA -0.361 44.818 45.100 0.131 0.000 0.847 173 G HN 0.406 nan 8.290 nan 0.000 0.583 174 F N 1.369 121.321 119.950 0.003 0.000 2.484 174 F HA 0.333 4.859 4.527 -0.001 0.000 0.360 174 F C 0.254 176.025 175.800 -0.048 0.000 1.101 174 F CA -0.075 57.905 58.000 -0.033 0.000 1.251 174 F CB 0.991 39.926 39.000 -0.108 0.000 1.132 174 F HN 0.351 nan 8.300 nan 0.000 0.570 175 D N 4.812 124.714 120.400 -0.830 0.000 2.936 175 D HA 0.066 4.705 4.640 -0.002 0.000 0.238 175 D C 0.182 175.954 176.300 -0.879 0.000 1.248 175 D CA -0.352 53.301 54.000 -0.579 0.000 0.903 175 D CB 1.028 41.697 40.800 -0.218 0.000 1.544 175 D HN 0.537 nan 8.370 nan 0.000 0.543 176 Y N 2.407 122.417 120.300 -0.483 0.000 2.241 176 Y HA -0.142 4.406 4.550 -0.002 0.000 0.286 176 Y C 2.319 178.151 175.900 -0.114 0.000 1.166 176 Y CA 1.331 59.285 58.100 -0.243 0.000 1.203 176 Y CB 0.015 38.465 38.460 -0.017 0.000 0.977 176 Y HN 0.374 nan 8.280 nan 0.000 0.529 177 R N -0.184 120.332 120.500 0.027 0.000 2.193 177 R HA -0.138 4.201 4.340 -0.002 0.000 0.229 177 R C 0.937 177.235 176.300 -0.002 0.000 1.110 177 R CA 1.388 57.502 56.100 0.023 0.000 0.988 177 R CB -0.168 30.134 30.300 0.002 0.000 0.871 177 R HN 0.388 nan 8.270 nan 0.000 0.458 178 D N -0.398 119.960 120.400 -0.069 0.000 2.367 178 D HA -0.050 4.589 4.640 -0.002 0.000 0.207 178 D C -0.141 176.174 176.300 0.025 0.000 1.034 178 D CA 0.217 54.191 54.000 -0.044 0.000 0.861 178 D CB 0.087 40.835 40.800 -0.087 0.000 0.943 178 D HN 0.057 nan 8.370 nan 0.000 0.515 179 F N 2.623 122.509 119.950 -0.107 0.000 2.434 179 F HA 0.122 4.647 4.527 -0.002 0.000 0.358 179 F C 0.499 176.314 175.800 0.026 0.000 1.136 179 F CA -0.553 57.475 58.000 0.046 0.000 1.157 179 F CB 0.346 39.462 39.000 0.194 0.000 1.167 179 F HN -0.299 nan 8.300 nan 0.000 0.539 180 E N 6.146 126.150 120.200 -0.328 0.000 2.175 180 E HA 0.416 4.765 4.350 -0.002 0.000 0.278 180 E C -1.447 174.694 176.600 -0.764 0.000 0.969 180 E CA -0.894 55.246 56.400 -0.433 0.000 0.796 180 E CB 1.264 30.731 29.700 -0.387 0.000 1.104 180 E HN 0.664 nan 8.360 nan 0.000 0.395 181 I N 4.065 124.269 120.570 -0.610 0.000 2.797 181 I HA 0.511 4.680 4.170 -0.002 0.000 0.307 181 I C -1.571 174.217 176.117 -0.549 0.000 1.033 181 I CA -0.649 60.380 61.300 -0.452 0.000 1.071 181 I CB 1.215 39.219 38.000 0.007 0.000 1.255 181 I HN 0.552 nan 8.210 nan 0.000 0.445 182 F N 2.543 122.537 119.950 0.074 0.000 2.588 182 F HA 0.602 5.129 4.527 -0.001 0.000 0.314 182 F C 0.233 176.103 175.800 0.117 0.000 1.069 182 F CA -0.701 57.338 58.000 0.065 0.000 0.931 182 F CB 2.118 41.133 39.000 0.026 0.000 1.260 182 F HN 0.478 nan 8.300 nan 0.000 0.465 183 T N -1.927 112.804 114.554 0.294 0.000 2.927 183 T HA 0.287 4.636 4.350 -0.002 0.000 0.281 183 T C 0.630 175.426 174.700 0.161 0.000 0.998 183 T CA -0.684 61.542 62.100 0.210 0.000 1.019 183 T CB 1.621 70.569 68.868 0.133 0.000 1.061 183 T HN 0.690 nan 8.240 nan 0.000 0.518 184 Q N 0.387 120.260 119.800 0.121 0.000 2.030 184 Q HA -0.111 4.228 4.340 -0.002 0.000 0.204 184 Q C 2.697 178.725 176.000 0.048 0.000 0.986 184 Q CA 1.663 57.511 55.803 0.074 0.000 0.843 184 Q CB -0.666 28.110 28.738 0.063 0.000 0.904 184 Q HN 0.902 nan 8.270 nan 0.000 0.420 185 A N 0.922 123.770 122.820 0.047 0.000 1.917 185 A HA -0.317 4.002 4.320 -0.002 0.000 0.219 185 A C 2.015 179.608 177.584 0.014 0.000 1.182 185 A CA 1.861 53.912 52.037 0.024 0.000 0.633 185 A CB -0.739 18.276 19.000 0.025 0.000 0.819 185 A HN 0.429 nan 8.150 nan 0.000 0.448 186 Q N -0.610 119.216 119.800 0.042 0.000 2.030 186 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 186 Q C 2.001 177.982 176.000 -0.032 0.000 0.986 186 Q CA 1.827 57.656 55.803 0.042 0.000 0.843 186 Q CB -0.221 28.603 28.738 0.143 0.000 0.904 186 Q HN 0.711 nan 8.270 nan 0.000 0.420 187 L N -0.256 120.943 121.223 -0.040 0.000 2.240 187 L HA -0.121 4.218 4.340 -0.002 0.000 0.211 187 L C 2.425 179.251 176.870 -0.073 0.000 1.106 187 L CA 0.127 54.903 54.840 -0.107 0.000 0.793 187 L CB -0.243 41.748 42.059 -0.113 0.000 0.927 187 L HN 0.347 nan 8.230 nan 0.000 0.446 188 M N -0.490 119.085 119.600 -0.040 0.000 2.175 188 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 188 M C 2.188 178.447 176.300 -0.068 0.000 1.063 188 M CA 1.530 56.812 55.300 -0.031 0.000 1.119 188 M CB -0.786 31.806 32.600 -0.014 0.000 1.377 188 M HN 0.178 nan 8.290 nan 0.000 0.415 189 E N 0.012 120.155 120.200 -0.095 0.000 2.106 189 E HA -0.040 4.309 4.350 -0.002 0.000 0.192 189 E C 2.265 178.749 176.600 -0.193 0.000 0.984 189 E CA 0.911 57.245 56.400 -0.110 0.000 0.806 189 E CB -0.196 29.452 29.700 -0.087 0.000 0.750 189 E HN 0.485 nan 8.360 nan 0.000 0.458 190 L N -0.769 120.237 121.223 -0.361 0.000 2.102 190 L HA -0.061 4.278 4.340 -0.002 0.000 0.202 190 L C 0.441 176.928 176.870 -0.637 0.000 1.076 190 L CA 0.803 55.225 54.840 -0.698 0.000 0.761 190 L CB 0.120 41.366 42.059 -1.355 0.000 0.921 190 L HN 0.100 nan 8.230 nan 0.000 0.444 191 Y N -1.057 119.229 120.300 -0.024 0.000 2.470 191 Y HA 0.276 4.825 4.550 -0.002 0.000 0.352 191 Y C -1.771 174.136 175.900 0.011 0.000 0.967 191 Y CA -2.791 55.326 58.100 0.027 0.000 1.121 191 Y CB -0.402 38.098 38.460 0.067 0.000 1.149 191 Y HN 0.010 nan 8.280 nan 0.000 0.641 192 P HA -0.188 nan 4.420 nan 0.000 0.223 192 P C 1.324 178.612 177.300 -0.021 0.000 1.151 192 P CA 1.187 64.296 63.100 0.015 0.000 0.787 192 P CB 0.441 32.134 31.700 -0.012 0.000 0.788 193 Q N 0.211 119.967 119.800 -0.074 0.000 2.234 193 Q HA -0.196 4.143 4.340 -0.002 0.000 0.206 193 Q C 0.797 176.616 176.000 -0.301 0.000 0.980 193 Q CA 1.565 57.243 55.803 -0.208 0.000 0.869 193 Q CB -1.528 27.039 28.738 -0.286 0.000 0.912 193 Q HN 0.463 nan 8.270 nan 0.000 0.436 194 H N 0.937 120.015 119.070 0.013 0.000 2.660 194 H HA 0.195 4.750 4.556 -0.002 0.000 0.310 194 H C 1.196 176.490 175.328 -0.056 0.000 1.080 194 H CA 0.323 56.348 56.048 -0.038 0.000 1.145 194 H CB 0.154 29.901 29.762 -0.024 0.000 1.432 194 H HN 0.552 nan 8.280 nan 0.000 0.542 195 E N 1.500 121.709 120.200 0.015 0.000 2.114 195 E HA -0.213 4.136 4.350 -0.002 0.000 0.199 195 E C 2.116 178.706 176.600 -0.016 0.000 1.008 195 E CA 1.289 57.689 56.400 0.001 0.000 0.810 195 E CB 0.261 29.952 29.700 -0.015 0.000 0.739 195 E HN 0.467 nan 8.360 nan 0.000 0.456 196 A N 0.546 123.342 122.820 -0.040 0.000 1.873 196 A HA -0.119 4.200 4.320 -0.002 0.000 0.215 196 A C 2.407 179.942 177.584 -0.081 0.000 1.186 196 A CA 1.415 53.416 52.037 -0.060 0.000 0.616 196 A CB -0.803 18.152 19.000 -0.075 0.000 0.823 196 A HN 0.298 nan 8.150 nan 0.000 0.442 197 V N 0.045 119.887 119.914 -0.119 0.000 2.548 197 V HA -0.161 3.958 4.120 -0.002 0.000 0.249 197 V C 2.230 178.270 176.094 -0.091 0.000 1.055 197 V CA 1.752 63.967 62.300 -0.142 0.000 1.065 197 V CB -0.447 31.256 31.823 -0.200 0.000 0.681 197 V HN 0.558 nan 8.190 nan 0.000 0.462 198 I N -0.133 120.409 120.570 -0.045 0.000 2.127 198 I HA -0.293 3.876 4.170 -0.002 0.000 0.241 198 I C 2.556 178.666 176.117 -0.012 0.000 1.075 198 I CA 2.044 63.332 61.300 -0.020 0.000 1.334 198 I CB -0.410 37.594 38.000 0.008 0.000 1.040 198 I HN 0.238 nan 8.210 nan 0.000 0.405 199 K N -0.090 120.302 120.400 -0.015 0.000 2.288 199 K HA -0.190 4.129 4.320 -0.002 0.000 0.201 199 K C 2.086 178.677 176.600 -0.014 0.000 1.048 199 K CA 0.853 57.138 56.287 -0.004 0.000 0.956 199 K CB -0.025 32.472 32.500 -0.004 0.000 0.746 199 K HN 0.405 nan 8.250 nan 0.000 0.461 200 Q N -0.277 119.494 119.800 -0.048 0.000 2.134 200 Q HA 0.012 4.351 4.340 -0.002 0.000 0.195 200 Q C 1.517 177.457 176.000 -0.101 0.000 0.958 200 Q CA 0.784 56.543 55.803 -0.074 0.000 0.840 200 Q CB 0.439 29.112 28.738 -0.109 0.000 0.918 200 Q HN 0.142 nan 8.270 nan 0.000 0.467 201 M N -0.459 119.066 119.600 -0.126 0.000 2.333 201 M HA 0.350 4.829 4.480 -0.002 0.000 0.257 201 M C 0.018 176.277 176.300 -0.069 0.000 1.078 201 M CA -0.001 55.199 55.300 -0.166 0.000 1.005 201 M CB 0.938 33.395 32.600 -0.238 0.000 1.444 201 M HN 0.055 nan 8.290 nan 0.000 0.496 202 A N -0.207 122.615 122.820 0.003 0.000 2.306 202 A HA 0.616 4.935 4.320 -0.002 0.000 0.330 202 A C -1.079 176.581 177.584 0.126 0.000 1.146 202 A CA -0.473 51.603 52.037 0.066 0.000 0.827 202 A CB 0.528 19.577 19.000 0.082 0.000 1.178 202 A HN 0.234 nan 8.150 nan 0.000 0.490 203 Y N 0.576 120.966 120.300 0.149 0.000 2.597 203 Y HA 0.372 4.921 4.550 -0.001 0.000 0.336 203 Y C 1.420 177.349 175.900 0.049 0.000 1.216 203 Y CA 1.116 59.245 58.100 0.048 0.000 1.463 203 Y CB 0.233 38.652 38.460 -0.069 0.000 1.303 203 Y HN 0.923 nan 8.280 nan 0.000 0.576 204 E N 0.000 120.341 120.200 0.235 0.000 2.725 204 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 204 E CA 0.000 56.478 56.400 0.130 0.000 0.976 204 E CB 0.000 29.760 29.700 0.100 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440