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 2v2c_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVLTPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 K N 3.058 123.467 120.400 0.015 0.000 2.469 3 K HA 0.226 4.669 4.320 0.205 0.000 0.274 3 K C -1.864 174.764 176.600 0.046 0.000 0.983 3 K CA -0.882 55.417 56.287 0.020 0.000 0.974 3 K CB 0.034 32.547 32.500 0.021 0.000 0.913 3 K HN 0.406 nan 8.250 nan 0.000 0.493 4 P HA -0.074 nan 4.420 nan 0.000 0.275 4 P C -0.893 176.458 177.300 0.086 0.000 1.270 4 P CA -0.371 62.767 63.100 0.064 0.000 0.791 4 P CB 0.403 32.143 31.700 0.065 0.000 1.089 5 Q N 1.043 120.893 119.800 0.084 0.000 2.274 5 Q HA 0.084 4.547 4.340 0.205 0.000 0.280 5 Q C -1.892 174.166 176.000 0.096 0.000 1.047 5 Q CA -1.266 54.588 55.803 0.085 0.000 0.907 5 Q CB 0.097 28.878 28.738 0.072 0.000 1.171 5 Q HN 0.249 nan 8.270 nan 0.000 0.381 6 P HA 0.200 nan 4.420 nan 0.000 0.274 6 P C -0.734 176.574 177.300 0.014 0.000 1.246 6 P CA 0.024 63.184 63.100 0.099 0.000 0.795 6 P CB 0.887 32.641 31.700 0.089 0.000 1.006 7 I N 0.166 120.740 120.570 0.005 0.000 2.545 7 I HA 0.502 4.795 4.170 0.205 0.000 0.292 7 I C -0.257 175.829 176.117 -0.051 0.000 1.040 7 I CA -1.028 60.245 61.300 -0.043 0.000 1.068 7 I CB 2.188 40.208 38.000 0.033 0.000 1.251 7 I HN 0.289 nan 8.210 nan 0.000 0.424 8 A N 5.074 127.827 122.820 -0.112 0.000 2.328 8 A HA 0.847 5.290 4.320 0.205 0.000 0.318 8 A C -0.431 177.207 177.584 0.091 0.000 1.347 8 A CA -0.467 51.548 52.037 -0.037 0.000 0.842 8 A CB 0.784 19.613 19.000 -0.285 0.000 1.148 8 A HN 0.751 nan 8.150 nan 0.000 0.499 9 A N 2.084 125.020 122.820 0.192 0.000 2.288 9 A HA 0.750 5.193 4.320 0.205 0.000 0.320 9 A C 0.294 177.948 177.584 0.117 0.000 1.217 9 A CA 0.020 52.116 52.037 0.098 0.000 0.840 9 A CB 0.786 19.813 19.000 0.045 0.000 1.179 9 A HN 1.925 nan 8.150 nan 0.000 0.504 10 A N 3.054 125.747 122.820 -0.213 0.000 2.279 10 A HA 0.500 4.943 4.320 0.205 0.000 0.306 10 A C 0.042 177.410 177.584 -0.360 0.000 1.300 10 A CA -0.549 51.166 52.037 -0.536 0.000 0.925 10 A CB -0.280 18.055 19.000 -1.108 0.000 1.152 10 A HN 0.745 nan 8.150 nan 0.000 0.544 11 N N 3.145 121.764 118.700 -0.135 0.000 2.521 11 N HA 0.100 4.963 4.740 0.205 0.000 0.236 11 N C 0.186 175.733 175.510 0.060 0.000 1.067 11 N CA -0.647 52.355 53.050 -0.080 0.000 0.939 11 N CB 0.065 38.527 38.487 -0.042 0.000 1.201 11 N HN 0.683 nan 8.380 nan 0.000 0.511 12 W N 3.466 124.710 121.300 -0.095 0.000 2.611 12 W HA 0.068 4.838 4.660 0.183 0.000 0.251 12 W C 1.072 177.547 176.519 -0.073 0.000 1.265 12 W CA -0.146 57.151 57.345 -0.080 0.000 1.295 12 W CB -0.552 28.870 29.460 -0.062 0.000 1.129 12 W HN 0.530 nan 8.180 nan 0.000 0.630 13 K N -1.293 119.168 120.400 0.102 0.000 1.987 13 K HA -0.355 4.088 4.320 0.205 0.000 0.206 13 K C 0.286 176.908 176.600 0.036 0.000 1.587 13 K CA 1.350 57.639 56.287 0.004 0.000 0.589 13 K CB -1.651 30.840 32.500 -0.015 0.000 0.682 13 K HN 0.037 nan 8.250 nan 0.000 0.876 14 C N 3.521 122.836 119.300 0.026 0.000 2.484 14 C HA 0.332 4.915 4.460 0.205 0.000 0.494 14 C C -0.743 174.272 174.990 0.042 0.000 1.052 14 C CA -0.299 58.736 59.018 0.029 0.000 1.307 14 C CB -2.158 25.599 27.740 0.027 0.000 1.464 14 C HN 0.378 nan 8.230 nan 0.000 0.564 15 N N 1.559 120.297 118.700 0.063 0.000 2.591 15 N HA 0.682 5.545 4.740 0.205 0.000 0.263 15 N C -0.624 174.870 175.510 -0.026 0.000 1.308 15 N CA 0.419 53.471 53.050 0.004 0.000 0.837 15 N CB 2.094 40.551 38.487 -0.051 0.000 1.548 15 N HN 0.853 nan 8.380 nan 0.000 0.493 16 G N 0.207 108.941 108.800 -0.111 0.000 2.640 16 G HA2 0.041 4.124 3.960 0.205 0.000 0.686 16 G HA3 0.041 4.124 3.960 0.205 0.000 0.686 16 G C -0.774 174.022 174.900 -0.174 0.000 1.229 16 G CA -0.350 44.586 45.100 -0.274 0.000 0.796 16 G HN 0.784 nan 8.290 nan 0.000 0.654 17 S N 0.452 116.014 115.700 -0.230 0.000 2.664 17 S HA 0.634 5.227 4.470 0.205 0.000 0.304 17 S C 1.200 175.664 174.600 -0.226 0.000 1.099 17 S CA 0.133 58.253 58.200 -0.134 0.000 1.003 17 S CB 2.121 65.265 63.200 -0.094 0.000 1.092 17 S HN 0.841 nan 8.310 nan 0.000 0.525 18 Q N 0.027 119.762 119.800 -0.108 0.000 2.112 18 Q HA -0.233 4.230 4.340 0.205 0.000 0.206 18 Q C 2.063 177.980 176.000 -0.138 0.000 0.987 18 Q CA 2.024 57.762 55.803 -0.108 0.000 0.858 18 Q CB -0.317 28.415 28.738 -0.011 0.000 0.905 18 Q HN 0.818 nan 8.270 nan 0.000 0.420 19 Q N 0.494 120.224 119.800 -0.116 0.000 2.050 19 Q HA -0.157 4.306 4.340 0.205 0.000 0.202 19 Q C 2.076 177.976 176.000 -0.166 0.000 0.980 19 Q CA 2.221 57.955 55.803 -0.116 0.000 0.840 19 Q CB -0.263 28.422 28.738 -0.088 0.000 0.898 19 Q HN 0.402 nan 8.270 nan 0.000 0.424 20 S N -0.773 114.803 115.700 -0.206 0.000 2.406 20 S HA -0.046 4.547 4.470 0.205 0.000 0.228 20 S C 1.940 176.320 174.600 -0.366 0.000 1.020 20 S CA 0.945 58.992 58.200 -0.255 0.000 0.965 20 S CB -0.443 62.606 63.200 -0.251 0.000 0.798 20 S HN 0.434 nan 8.310 nan 0.000 0.488 21 L N 1.186 122.146 121.223 -0.438 0.000 2.179 21 L HA 0.027 4.490 4.340 0.205 0.000 0.208 21 L C 2.871 179.548 176.870 -0.323 0.000 1.096 21 L CA 0.959 55.465 54.840 -0.556 0.000 0.779 21 L CB -0.739 40.927 42.059 -0.655 0.000 0.922 21 L HN 0.324 nan 8.230 nan 0.000 0.443 22 S N -0.044 115.521 115.700 -0.225 0.000 2.370 22 S HA -0.202 4.391 4.470 0.205 0.000 0.226 22 S C 1.832 176.331 174.600 -0.168 0.000 1.033 22 S CA 1.397 59.508 58.200 -0.148 0.000 1.011 22 S CB -0.155 62.982 63.200 -0.105 0.000 0.852 22 S HN 0.455 nan 8.310 nan 0.000 0.457 23 E N 0.739 120.826 120.200 -0.190 0.000 2.077 23 E HA -0.081 4.392 4.350 0.205 0.000 0.193 23 E C 2.098 178.553 176.600 -0.241 0.000 0.989 23 E CA 0.746 57.040 56.400 -0.177 0.000 0.800 23 E CB -0.199 29.407 29.700 -0.156 0.000 0.746 23 E HN 0.373 nan 8.360 nan 0.000 0.452 24 L N 0.692 121.707 121.223 -0.346 0.000 2.027 24 L HA -0.174 4.289 4.340 0.205 0.000 0.206 24 L C 2.394 178.809 176.870 -0.759 0.000 1.074 24 L CA 0.957 55.470 54.840 -0.545 0.000 0.745 24 L CB -0.160 41.532 42.059 -0.612 0.000 0.898 24 L HN 0.187 nan 8.230 nan 0.000 0.433 25 I N -0.103 120.186 120.570 -0.468 0.000 2.208 25 I HA -0.360 3.933 4.170 0.205 0.000 0.245 25 I C 2.075 178.077 176.117 -0.192 0.000 1.097 25 I CA 1.358 62.483 61.300 -0.291 0.000 1.363 25 I CB -0.379 37.572 38.000 -0.082 0.000 1.051 25 I HN 0.306 nan 8.210 nan 0.000 0.413 26 D N 0.570 120.876 120.400 -0.157 0.000 2.104 26 D HA -0.198 4.565 4.640 0.205 0.000 0.194 26 D C 2.024 178.297 176.300 -0.045 0.000 0.994 26 D CA 1.147 55.098 54.000 -0.081 0.000 0.830 26 D CB -0.466 40.290 40.800 -0.074 0.000 0.959 26 D HN 0.176 nan 8.370 nan 0.000 0.452 27 L N 0.387 121.560 121.223 -0.083 0.000 2.013 27 L HA -0.213 4.250 4.340 0.205 0.000 0.212 27 L C 2.117 179.101 176.870 0.189 0.000 1.073 27 L CA 1.632 56.484 54.840 0.020 0.000 0.753 27 L CB -0.671 41.383 42.059 -0.009 0.000 0.890 27 L HN -0.103 nan 8.230 nan 0.000 0.432 28 F N 0.108 120.052 119.950 -0.010 0.000 2.134 28 F HA -0.173 4.475 4.527 0.202 0.000 0.299 28 F C 2.484 178.242 175.800 -0.070 0.000 1.097 28 F CA 1.083 59.026 58.000 -0.094 0.000 1.264 28 F CB -1.645 37.099 39.000 -0.426 0.000 1.001 28 F HN 0.262 nan 8.300 nan 0.000 0.479 29 N N 0.078 118.854 118.700 0.126 0.000 2.223 29 N HA -0.143 4.720 4.740 0.205 0.000 0.185 29 N C 1.966 177.575 175.510 0.165 0.000 1.016 29 N CA 1.494 54.621 53.050 0.130 0.000 0.863 29 N CB -0.545 37.964 38.487 0.036 0.000 0.983 29 N HN 0.319 nan 8.380 nan 0.000 0.429 30 S N -1.285 114.499 115.700 0.140 0.000 2.562 30 S HA 0.079 4.672 4.470 0.205 0.000 0.221 30 S C 0.671 175.364 174.600 0.155 0.000 0.975 30 S CA -0.162 58.108 58.200 0.117 0.000 0.918 30 S CB -0.186 63.060 63.200 0.077 0.000 0.772 30 S HN -0.021 nan 8.310 nan 0.000 0.531 31 T N 2.755 117.446 114.554 0.228 0.000 2.817 31 T HA 0.359 4.832 4.350 0.205 0.000 0.293 31 T C -0.189 174.650 174.700 0.231 0.000 0.964 31 T CA -0.177 62.047 62.100 0.205 0.000 1.085 31 T CB 1.350 70.343 68.868 0.209 0.000 0.921 31 T HN 0.277 nan 8.240 nan 0.000 0.502 32 S N 3.377 119.169 115.700 0.153 0.000 2.448 32 S HA 0.428 5.021 4.470 0.205 0.000 0.279 32 S C -0.213 174.451 174.600 0.108 0.000 1.195 32 S CA -0.732 57.552 58.200 0.140 0.000 1.051 32 S CB -0.430 62.822 63.200 0.087 0.000 0.948 32 S HN 0.530 nan 8.310 nan 0.000 0.493 33 I N 5.732 126.373 120.570 0.118 0.000 2.437 33 I HA 0.332 4.625 4.170 0.205 0.000 0.279 33 I C 0.229 176.341 176.117 -0.008 0.000 1.028 33 I CA -0.428 60.867 61.300 -0.007 0.000 1.142 33 I CB 1.326 39.242 38.000 -0.141 0.000 1.266 33 I HN 0.573 nan 8.210 nan 0.000 0.461 34 N N 5.484 124.207 118.700 0.039 0.000 2.320 34 N HA 0.135 4.998 4.740 0.205 0.000 0.237 34 N C -0.433 175.153 175.510 0.127 0.000 1.129 34 N CA -0.131 52.961 53.050 0.070 0.000 0.854 34 N CB 0.188 38.724 38.487 0.081 0.000 1.083 34 N HN 0.729 nan 8.380 nan 0.000 0.504 35 H N -3.251 115.803 119.070 -0.027 0.000 2.990 35 H HA 0.368 5.047 4.556 0.206 0.000 0.343 35 H C -1.328 173.974 175.328 -0.043 0.000 1.270 35 H CA -1.028 55.000 56.048 -0.033 0.000 1.118 35 H CB 0.592 30.324 29.762 -0.050 0.000 1.861 35 H HN -0.282 nan 8.280 nan 0.000 0.544 36 D N 1.065 121.476 120.400 0.018 0.000 2.338 36 D HA 0.310 5.073 4.640 0.205 0.000 0.255 36 D C -1.041 175.203 176.300 -0.093 0.000 1.237 36 D CA 0.096 54.068 54.000 -0.048 0.000 0.883 36 D CB 0.664 41.478 40.800 0.024 0.000 1.087 36 D HN 0.563 nan 8.370 nan 0.000 0.485 37 V N 3.857 123.626 119.914 -0.242 0.000 2.851 37 V HA 0.350 4.593 4.120 0.205 0.000 0.307 37 V C -1.473 174.461 176.094 -0.268 0.000 1.129 37 V CA -0.833 61.323 62.300 -0.239 0.000 0.932 37 V CB 2.107 33.715 31.823 -0.359 0.000 1.024 37 V HN 0.493 nan 8.190 nan 0.000 0.426 38 Q N 5.198 124.871 119.800 -0.211 0.000 2.337 38 Q HA 0.466 4.929 4.340 0.205 0.000 0.255 38 Q C -0.756 174.984 176.000 -0.432 0.000 0.997 38 Q CA 0.055 55.688 55.803 -0.282 0.000 0.925 38 Q CB 0.556 29.187 28.738 -0.179 0.000 1.212 38 Q HN 0.908 nan 8.270 nan 0.000 0.436 39 C N 3.658 122.578 119.300 -0.633 0.000 2.401 39 C HA 0.749 5.332 4.460 0.205 0.000 0.365 39 C C -0.352 174.231 174.990 -0.678 0.000 1.250 39 C CA -0.820 57.701 59.018 -0.828 0.000 2.131 39 C CB 0.474 27.154 27.740 -1.767 0.000 2.445 39 C HN 0.663 nan 8.230 nan 0.000 0.550 40 V N 3.513 123.153 119.914 -0.458 0.000 2.638 40 V HA 0.507 4.750 4.120 0.205 0.000 0.306 40 V C -0.504 175.433 176.094 -0.261 0.000 1.052 40 V CA -0.451 61.612 62.300 -0.396 0.000 0.885 40 V CB 1.832 33.398 31.823 -0.428 0.000 0.999 40 V HN 0.661 nan 8.190 nan 0.000 0.424 41 V N 3.728 123.494 119.914 -0.246 0.000 2.378 41 V HA 0.686 4.929 4.120 0.205 0.000 0.288 41 V C 0.381 176.212 176.094 -0.438 0.000 1.016 41 V CA -0.458 61.556 62.300 -0.476 0.000 0.840 41 V CB 1.677 33.189 31.823 -0.517 0.000 0.994 41 V HN 0.995 nan 8.190 nan 0.000 0.431 42 A N 4.368 126.912 122.820 -0.461 0.000 2.341 42 A HA 0.701 5.144 4.320 0.205 0.000 0.326 42 A C 0.490 177.936 177.584 -0.230 0.000 1.402 42 A CA -0.248 51.639 52.037 -0.249 0.000 0.957 42 A CB 0.285 19.199 19.000 -0.143 0.000 1.151 42 A HN 0.924 nan 8.150 nan 0.000 0.533 43 S N 1.882 117.521 115.700 -0.102 0.000 2.713 43 S HA 0.680 5.273 4.470 0.205 0.000 0.283 43 S C 0.566 175.223 174.600 0.094 0.000 1.161 43 S CA 0.131 58.447 58.200 0.192 0.000 0.999 43 S CB 0.739 64.149 63.200 0.349 0.000 1.039 43 S HN 1.307 nan 8.310 nan 0.000 0.548 44 T N -0.431 114.221 114.554 0.163 0.000 2.791 44 T HA 0.162 4.635 4.350 0.205 0.000 0.323 44 T C 0.758 175.422 174.700 -0.061 0.000 1.082 44 T CA -0.190 61.868 62.100 -0.070 0.000 1.084 44 T CB -0.367 68.470 68.868 -0.051 0.000 0.992 44 T HN 0.459 nan 8.240 nan 0.000 0.547 45 F N 0.972 120.908 119.950 -0.024 0.000 2.126 45 F HA -0.042 4.589 4.527 0.173 0.000 0.299 45 F C 2.711 178.458 175.800 -0.088 0.000 1.096 45 F CA 0.785 58.753 58.000 -0.053 0.000 1.255 45 F CB -1.337 37.608 39.000 -0.093 0.000 0.997 45 F HN 0.370 nan 8.300 nan 0.000 0.479 46 V N -0.642 119.289 119.914 0.028 0.000 2.392 46 V HA -0.314 3.929 4.120 0.205 0.000 0.249 46 V C 1.752 177.814 176.094 -0.052 0.000 1.059 46 V CA 2.198 64.431 62.300 -0.111 0.000 1.051 46 V CB -0.885 30.751 31.823 -0.311 0.000 0.658 46 V HN 0.470 nan 8.190 nan 0.000 0.455 47 H N -1.370 117.781 119.070 0.134 0.000 2.539 47 H HA 0.203 4.876 4.556 0.196 0.000 0.267 47 H C 2.013 177.458 175.328 0.196 0.000 0.982 47 H CA -0.144 55.996 56.048 0.154 0.000 1.146 47 H CB 0.116 29.982 29.762 0.173 0.000 1.382 47 H HN 0.313 nan 8.280 nan 0.000 0.577 48 L N 0.312 121.716 121.223 0.301 0.000 2.046 48 L HA -0.205 4.258 4.340 0.205 0.000 0.208 48 L C 2.755 179.862 176.870 0.396 0.000 1.077 48 L CA 1.032 56.078 54.840 0.344 0.000 0.747 48 L CB -0.415 41.875 42.059 0.386 0.000 0.896 48 L HN 0.388 nan 8.230 nan 0.000 0.432 49 A N 0.904 123.996 122.820 0.453 0.000 1.865 49 A HA -0.288 4.155 4.320 0.205 0.000 0.217 49 A C 2.347 180.056 177.584 0.207 0.000 1.191 49 A CA 2.374 54.639 52.037 0.380 0.000 0.623 49 A CB -0.647 18.585 19.000 0.387 0.000 0.826 49 A HN 0.574 nan 8.150 nan 0.000 0.444 50 M N -1.654 118.068 119.600 0.203 0.000 2.254 50 M HA -0.047 4.556 4.480 0.205 0.000 0.265 50 M C 1.765 178.142 176.300 0.127 0.000 1.066 50 M CA 2.274 57.659 55.300 0.142 0.000 1.123 50 M CB -1.045 31.634 32.600 0.132 0.000 1.388 50 M HN 0.148 nan 8.290 nan 0.000 0.425 51 T N 1.196 115.854 114.554 0.173 0.000 2.812 51 T HA -0.032 4.441 4.350 0.205 0.000 0.264 51 T C 1.778 176.538 174.700 0.100 0.000 1.042 51 T CA 1.688 63.879 62.100 0.152 0.000 1.140 51 T CB -0.147 68.836 68.868 0.191 0.000 0.870 51 T HN 0.465 nan 8.240 nan 0.000 0.445 52 K N 0.799 121.262 120.400 0.105 0.000 2.063 52 K HA -0.176 4.267 4.320 0.205 0.000 0.208 52 K C 2.446 179.062 176.600 0.027 0.000 1.048 52 K CA 1.638 57.956 56.287 0.052 0.000 0.928 52 K CB -0.098 32.406 32.500 0.007 0.000 0.713 52 K HN 0.316 nan 8.250 nan 0.000 0.442 53 E N 0.969 121.190 120.200 0.035 0.000 2.072 53 E HA -0.156 4.317 4.350 0.205 0.000 0.190 53 E C 1.928 178.539 176.600 0.019 0.000 0.982 53 E CA 1.342 57.753 56.400 0.019 0.000 0.803 53 E CB 0.062 29.777 29.700 0.025 0.000 0.755 53 E HN 0.125 nan 8.360 nan 0.000 0.453 54 R N -0.647 119.870 120.500 0.028 0.000 2.156 54 R HA 0.173 4.636 4.340 0.205 0.000 0.207 54 R C 0.117 176.421 176.300 0.006 0.000 1.040 54 R CA 0.091 56.199 56.100 0.014 0.000 1.013 54 R CB 0.010 30.318 30.300 0.013 0.000 0.931 54 R HN 0.251 nan 8.270 nan 0.000 0.465 55 L N 2.088 123.319 121.223 0.014 0.000 2.312 55 L HA 0.138 4.601 4.340 0.205 0.000 0.287 55 L C 0.362 177.239 176.870 0.011 0.000 1.091 55 L CA 0.315 55.149 54.840 -0.010 0.000 0.846 55 L CB 1.449 43.497 42.059 -0.019 0.000 1.219 55 L HN 0.082 nan 8.230 nan 0.000 0.439 56 S N 1.743 117.452 115.700 0.015 0.000 2.559 56 S HA 0.127 4.720 4.470 0.205 0.000 0.226 56 S C 0.775 175.412 174.600 0.062 0.000 1.000 56 S CA -0.218 58.000 58.200 0.030 0.000 0.948 56 S CB -0.419 62.784 63.200 0.005 0.000 0.870 56 S HN 0.690 nan 8.310 nan 0.000 0.497 57 H N 4.274 123.346 119.070 0.004 0.000 3.046 57 H HA 0.195 4.873 4.556 0.203 0.000 0.303 57 H C -2.082 173.343 175.328 0.162 0.000 1.002 57 H CA -1.152 54.949 56.048 0.088 0.000 1.460 57 H CB 1.292 31.119 29.762 0.109 0.000 1.493 57 H HN 0.108 nan 8.280 nan 0.000 0.559 58 P HA -0.053 nan 4.420 nan 0.000 0.230 58 P C 0.813 178.250 177.300 0.229 0.000 1.158 58 P CA 1.043 64.252 63.100 0.183 0.000 0.769 58 P CB 0.265 32.007 31.700 0.070 0.000 0.807 59 K N -1.395 119.264 120.400 0.431 0.000 2.487 59 K HA 0.082 4.525 4.320 0.205 0.000 0.192 59 K C -0.012 176.489 176.600 -0.165 0.000 1.027 59 K CA 0.327 56.663 56.287 0.081 0.000 1.054 59 K CB -0.120 32.349 32.500 -0.052 0.000 0.824 59 K HN 0.207 nan 8.250 nan 0.000 0.510 60 F N 0.615 120.528 119.950 -0.062 0.000 2.480 60 F HA 0.231 4.881 4.527 0.205 0.000 0.329 60 F C 0.232 175.939 175.800 -0.155 0.000 1.091 60 F CA -1.275 56.638 58.000 -0.144 0.000 0.972 60 F CB 1.461 40.411 39.000 -0.083 0.000 1.150 60 F HN -0.309 nan 8.300 nan 0.000 0.467 61 V N 1.518 121.350 119.914 -0.137 0.000 2.960 61 V HA 0.751 4.994 4.120 0.205 0.000 0.315 61 V C -0.624 175.379 176.094 -0.152 0.000 1.087 61 V CA -1.113 61.075 62.300 -0.185 0.000 0.982 61 V CB 1.873 33.401 31.823 -0.491 0.000 1.039 61 V HN 0.715 nan 8.190 nan 0.000 0.437 62 I N 1.269 121.813 120.570 -0.044 0.000 2.498 62 I HA 0.986 5.279 4.170 0.205 0.000 0.301 62 I C 0.002 176.168 176.117 0.082 0.000 0.984 62 I CA -0.278 61.019 61.300 -0.005 0.000 1.204 62 I CB 1.407 39.433 38.000 0.044 0.000 1.362 62 I HN 1.161 nan 8.210 nan 0.000 0.471 63 A N 4.829 127.693 122.820 0.073 0.000 2.454 63 A HA 0.934 5.377 4.320 0.205 0.000 0.302 63 A C -0.556 177.106 177.584 0.130 0.000 1.079 63 A CA -0.462 51.685 52.037 0.183 0.000 0.731 63 A CB 1.204 20.308 19.000 0.174 0.000 1.299 63 A HN 1.233 nan 8.150 nan 0.000 0.413 64 A N -0.058 122.872 122.820 0.185 0.000 2.286 64 A HA 0.573 5.016 4.320 0.205 0.000 0.286 64 A C 0.422 177.991 177.584 -0.025 0.000 1.097 64 A CA -0.311 51.779 52.037 0.088 0.000 0.821 64 A CB 0.433 19.576 19.000 0.239 0.000 1.076 64 A HN 0.854 nan 8.150 nan 0.000 0.490 65 Q N -0.466 119.213 119.800 -0.201 0.000 2.356 65 Q HA 0.129 4.592 4.340 0.205 0.000 0.205 65 Q C -0.318 175.598 176.000 -0.140 0.000 0.901 65 Q CA 0.258 55.948 55.803 -0.187 0.000 0.938 65 Q CB 0.266 28.841 28.738 -0.272 0.000 1.081 65 Q HN 0.738 nan 8.270 nan 0.000 0.517 66 N N -1.068 117.575 118.700 -0.096 0.000 3.533 66 N HA 0.526 5.389 4.740 0.205 0.000 0.229 66 N C -2.191 173.425 175.510 0.177 0.000 1.418 66 N CA 0.012 53.076 53.050 0.023 0.000 0.880 66 N CB 1.020 39.526 38.487 0.031 0.000 1.415 66 N HN -0.017 nan 8.380 nan 0.000 0.491 67 A N 0.190 123.055 122.820 0.075 0.000 2.586 67 A HA 0.708 5.151 4.320 0.205 0.000 0.290 67 A C -1.337 176.206 177.584 -0.067 0.000 1.086 67 A CA -0.568 51.484 52.037 0.025 0.000 0.665 67 A CB 0.400 19.348 19.000 -0.086 0.000 1.279 67 A HN 0.819 nan 8.150 nan 0.000 0.423 68 I N -2.330 118.165 120.570 -0.125 0.000 2.863 68 I HA 0.796 5.089 4.170 0.205 0.000 0.311 68 I C 1.039 177.042 176.117 -0.190 0.000 1.026 68 I CA -0.465 60.721 61.300 -0.190 0.000 1.077 68 I CB 1.991 39.815 38.000 -0.294 0.000 1.262 68 I HN 0.759 nan 8.210 nan 0.000 0.461 69 A N 2.801 125.501 122.820 -0.200 0.000 1.930 69 A HA 0.079 4.522 4.320 0.205 0.000 0.217 69 A C 1.001 178.523 177.584 -0.105 0.000 1.175 69 A CA 1.154 53.104 52.037 -0.145 0.000 0.627 69 A CB -0.243 18.684 19.000 -0.123 0.000 0.815 69 A HN 0.781 nan 8.150 nan 0.000 0.443 70 K N -0.383 119.942 120.400 -0.125 0.000 2.426 70 K HA 0.504 4.947 4.320 0.205 0.000 0.251 70 K C -0.765 175.860 176.600 0.042 0.000 0.941 70 K CA -0.557 55.715 56.287 -0.024 0.000 0.808 70 K CB 2.095 34.609 32.500 0.023 0.000 1.265 70 K HN 0.140 nan 8.250 nan 0.000 0.432 71 S N 0.395 116.149 115.700 0.091 0.000 2.584 71 S HA 0.584 5.177 4.470 0.205 0.000 0.270 71 S C 0.410 175.169 174.600 0.266 0.000 1.346 71 S CA 0.359 58.646 58.200 0.145 0.000 1.018 71 S CB 1.025 64.269 63.200 0.073 0.000 0.899 71 S HN 0.883 nan 8.310 nan 0.000 0.542 72 G N -0.100 108.834 108.800 0.223 0.000 2.334 72 G HA2 0.387 4.470 3.960 0.205 0.000 0.249 72 G HA3 0.387 4.470 3.960 0.205 0.000 0.249 72 G C -1.129 173.567 174.900 -0.340 0.000 1.327 72 G CA -0.353 44.734 45.100 -0.021 0.000 0.979 72 G HN 1.030 nan 8.290 nan 0.000 0.471 73 A N -0.020 122.287 122.820 -0.855 0.000 3.004 73 A HA 0.684 5.127 4.320 0.205 0.000 0.286 73 A C -0.746 176.287 177.584 -0.919 0.000 1.632 73 A CA -0.040 51.590 52.037 -0.679 0.000 1.339 73 A CB -1.200 17.512 19.000 -0.480 0.000 1.136 73 A HN 0.957 nan 8.150 nan 0.000 0.577 74 F N 0.459 120.386 119.950 -0.039 0.000 2.646 74 F HA 0.198 4.846 4.527 0.201 0.000 0.336 74 F C 0.648 176.416 175.800 -0.053 0.000 1.437 74 F CA -0.679 57.296 58.000 -0.042 0.000 1.142 74 F CB 0.423 39.395 39.000 -0.046 0.000 1.530 74 F HN 0.166 nan 8.300 nan 0.000 0.591 75 T N 1.021 115.596 114.554 0.034 0.000 2.866 75 T HA 0.340 4.813 4.350 0.205 0.000 0.293 75 T C 1.221 175.929 174.700 0.014 0.000 1.005 75 T CA 1.718 63.820 62.100 0.004 0.000 1.162 75 T CB 0.531 69.388 68.868 -0.017 0.000 0.968 75 T HN 0.989 nan 8.240 nan 0.000 0.530 76 G N 2.955 111.746 108.800 -0.015 0.000 2.234 76 G HA2 -0.182 3.901 3.960 0.205 0.000 0.235 76 G HA3 -0.182 3.901 3.960 0.205 0.000 0.235 76 G C 0.041 174.908 174.900 -0.055 0.000 0.997 76 G CA -0.326 44.756 45.100 -0.029 0.000 0.623 76 G HN 0.624 nan 8.290 nan 0.000 0.514 77 E N -0.097 120.076 120.200 -0.044 0.000 2.250 77 E HA 0.661 5.134 4.350 0.205 0.000 0.265 77 E C -0.253 176.217 176.600 -0.216 0.000 1.033 77 E CA -0.574 55.770 56.400 -0.093 0.000 0.888 77 E CB 2.259 31.940 29.700 -0.031 0.000 1.151 77 E HN 0.244 nan 8.360 nan 0.000 0.412 78 V N 1.424 121.120 119.914 -0.363 0.000 2.540 78 V HA 0.261 4.505 4.120 0.205 0.000 0.302 78 V C 0.157 176.094 176.094 -0.260 0.000 1.035 78 V CA -0.652 61.356 62.300 -0.486 0.000 0.873 78 V CB 1.738 32.826 31.823 -1.225 0.000 0.992 78 V HN 0.765 nan 8.190 nan 0.000 0.428 79 S N 4.518 120.119 115.700 -0.165 0.000 2.687 79 S HA 0.590 5.183 4.470 0.205 0.000 0.283 79 S C 0.949 175.518 174.600 -0.051 0.000 1.170 79 S CA -0.759 57.382 58.200 -0.097 0.000 1.008 79 S CB 1.308 64.481 63.200 -0.045 0.000 1.026 79 S HN 0.480 nan 8.310 nan 0.000 0.541 80 L N 0.584 121.772 121.223 -0.057 0.000 2.042 80 L HA 0.009 4.472 4.340 0.205 0.000 0.210 80 L C -0.794 176.189 176.870 0.189 0.000 1.076 80 L CA 1.209 56.051 54.840 0.002 0.000 0.749 80 L CB -1.731 40.265 42.059 -0.105 0.000 0.893 80 L HN 0.516 nan 8.230 nan 0.000 0.432 81 P HA -0.152 nan 4.420 nan 0.000 0.218 81 P C 1.808 179.180 177.300 0.120 0.000 1.149 81 P CA 1.409 64.582 63.100 0.122 0.000 0.817 81 P CB 0.060 31.804 31.700 0.073 0.000 0.785 82 I N -1.423 119.195 120.570 0.080 0.000 2.252 82 I HA -0.214 4.079 4.170 0.205 0.000 0.245 82 I C 2.233 178.429 176.117 0.131 0.000 1.102 82 I CA 1.285 62.620 61.300 0.058 0.000 1.385 82 I CB -0.519 37.457 38.000 -0.040 0.000 1.064 82 I HN -0.102 nan 8.210 nan 0.000 0.414 83 L N 0.495 121.831 121.223 0.189 0.000 2.056 83 L HA -0.228 4.235 4.340 0.205 0.000 0.207 83 L C 2.621 179.697 176.870 0.344 0.000 1.078 83 L CA 1.379 56.416 54.840 0.329 0.000 0.749 83 L CB -0.533 41.795 42.059 0.449 0.000 0.901 83 L HN 0.211 nan 8.230 nan 0.000 0.433 84 K N 0.482 121.067 120.400 0.308 0.000 2.026 84 K HA -0.273 4.171 4.320 0.205 0.000 0.208 84 K C 1.773 178.423 176.600 0.083 0.000 1.048 84 K CA 2.160 58.497 56.287 0.082 0.000 0.929 84 K CB -0.121 32.423 32.500 0.075 0.000 0.713 84 K HN 0.220 nan 8.250 nan 0.000 0.439 85 D N -0.546 119.933 120.400 0.131 0.000 2.178 85 D HA -0.197 4.566 4.640 0.205 0.000 0.201 85 D C 1.403 177.805 176.300 0.171 0.000 0.980 85 D CA 0.857 54.931 54.000 0.122 0.000 0.842 85 D CB -0.071 40.803 40.800 0.122 0.000 0.948 85 D HN 0.252 nan 8.370 nan 0.000 0.472 86 F N -0.048 119.929 119.950 0.046 0.000 2.811 86 F HA 0.249 4.818 4.527 0.069 0.000 0.301 86 F C 1.707 177.536 175.800 0.048 0.000 1.151 86 F CA 0.820 58.851 58.000 0.052 0.000 1.412 86 F CB 0.215 39.260 39.000 0.075 0.000 1.113 86 F HN 0.112 nan 8.300 nan 0.000 0.579 87 G N 0.883 109.717 108.800 0.056 0.000 2.147 87 G HA2 -0.236 3.847 3.960 0.205 0.000 0.244 87 G HA3 -0.236 3.847 3.960 0.205 0.000 0.244 87 G C -0.176 174.751 174.900 0.044 0.000 1.005 87 G CA 0.268 45.360 45.100 -0.014 0.000 0.713 87 G HN 0.219 nan 8.290 nan 0.000 0.515 88 V N 1.049 121.046 119.914 0.139 0.000 2.383 88 V HA 0.432 4.675 4.120 0.205 0.000 0.275 88 V C 1.028 177.147 176.094 0.041 0.000 1.036 88 V CA 0.056 62.477 62.300 0.201 0.000 0.889 88 V CB 1.628 33.670 31.823 0.365 0.000 0.985 88 V HN 0.419 nan 8.190 nan 0.000 0.459 89 N N 2.932 121.665 118.700 0.056 0.000 2.159 89 N HA 0.112 4.975 4.740 0.205 0.000 0.217 89 N C -0.735 174.821 175.510 0.076 0.000 1.223 89 N CA -0.166 52.755 53.050 -0.215 0.000 0.896 89 N CB 0.578 39.004 38.487 -0.103 0.000 1.064 89 N HN 0.615 nan 8.380 nan 0.000 0.518 90 W N 1.057 122.464 121.300 0.178 0.000 2.761 90 W HA 0.632 5.412 4.660 0.200 0.000 0.340 90 W C -0.416 176.283 176.519 0.300 0.000 1.072 90 W CA -0.448 57.035 57.345 0.230 0.000 1.215 90 W CB 1.344 30.864 29.460 0.099 0.000 1.420 90 W HN -0.211 nan 8.180 nan 0.000 0.519 91 I N 1.860 122.665 120.570 0.392 0.000 2.775 91 I HA 0.467 4.760 4.170 0.205 0.000 0.295 91 I C -1.452 174.735 176.117 0.117 0.000 1.287 91 I CA -0.968 60.445 61.300 0.188 0.000 1.029 91 I CB 1.625 39.606 38.000 -0.032 0.000 1.282 91 I HN 0.042 nan 8.210 nan 0.000 0.426 92 V N 7.501 127.460 119.914 0.075 0.000 2.465 92 V HA 0.492 4.735 4.120 0.205 0.000 0.279 92 V C -0.157 175.944 176.094 0.012 0.000 1.045 92 V CA -0.261 62.071 62.300 0.053 0.000 0.938 92 V CB 1.249 33.102 31.823 0.050 0.000 0.986 92 V HN 0.464 nan 8.190 nan 0.000 0.467 93 L N 3.121 124.344 121.223 0.001 0.000 2.409 93 L HA 0.733 5.196 4.340 0.205 0.000 0.262 93 L C 0.917 177.780 176.870 -0.011 0.000 0.992 93 L CA -0.433 54.395 54.840 -0.021 0.000 0.817 93 L CB 2.079 44.097 42.059 -0.069 0.000 1.350 93 L HN 0.820 nan 8.230 nan 0.000 0.411 94 G N 0.330 109.128 108.800 -0.004 0.000 2.198 94 G HA2 -0.269 3.814 3.960 0.205 0.000 0.260 94 G HA3 -0.269 3.814 3.960 0.205 0.000 0.260 94 G C 0.316 175.204 174.900 -0.020 0.000 1.025 94 G CA 0.180 45.271 45.100 -0.015 0.000 0.769 94 G HN 0.797 nan 8.290 nan 0.000 0.507 95 H N 0.498 119.535 119.070 -0.055 0.000 3.016 95 H HA 0.173 4.854 4.556 0.208 0.000 0.345 95 H C 1.832 177.097 175.328 -0.106 0.000 1.066 95 H CA 1.084 57.087 56.048 -0.074 0.000 1.390 95 H CB 0.926 30.655 29.762 -0.055 0.000 1.344 95 H HN 0.220 nan 8.280 nan 0.000 0.605 96 S N 3.027 118.407 115.700 -0.534 0.000 2.380 96 S HA -0.230 4.363 4.470 0.205 0.000 0.229 96 S C 1.709 176.166 174.600 -0.237 0.000 1.043 96 S CA 2.083 60.077 58.200 -0.345 0.000 1.038 96 S CB -0.038 62.901 63.200 -0.434 0.000 0.872 96 S HN 0.769 nan 8.310 nan 0.000 0.456 97 E N 0.114 120.300 120.200 -0.023 0.000 2.153 97 E HA -0.093 4.380 4.350 0.205 0.000 0.194 97 E C 2.536 178.911 176.600 -0.376 0.000 0.988 97 E CA 0.989 57.151 56.400 -0.396 0.000 0.811 97 E CB -0.061 29.593 29.700 -0.077 0.000 0.746 97 E HN 0.477 nan 8.360 nan 0.000 0.466 98 R N 0.353 120.856 120.500 0.006 0.000 2.093 98 R HA 0.031 4.494 4.340 0.205 0.000 0.224 98 R C 2.305 178.611 176.300 0.011 0.000 1.101 98 R CA 0.735 56.926 56.100 0.152 0.000 0.979 98 R CB -0.138 30.283 30.300 0.202 0.000 0.877 98 R HN 0.094 nan 8.270 nan 0.000 0.441 99 R N 0.466 120.926 120.500 -0.066 0.000 2.096 99 R HA -0.060 4.404 4.340 0.205 0.000 0.235 99 R C 2.244 178.472 176.300 -0.121 0.000 1.127 99 R CA 1.499 57.552 56.100 -0.080 0.000 0.968 99 R CB -0.236 30.006 30.300 -0.096 0.000 0.861 99 R HN 0.177 nan 8.270 nan 0.000 0.440 100 A N 0.010 122.679 122.820 -0.252 0.000 1.903 100 A HA -0.066 4.377 4.320 0.205 0.000 0.213 100 A C 1.375 178.872 177.584 -0.145 0.000 1.185 100 A CA 0.846 52.729 52.037 -0.257 0.000 0.628 100 A CB -0.182 18.558 19.000 -0.434 0.000 0.830 100 A HN 0.247 nan 8.150 nan 0.000 0.446 101 Y N -2.985 117.107 120.300 -0.348 0.000 2.503 101 Y HA 0.212 4.884 4.550 0.203 0.000 0.277 101 Y C 0.599 176.193 175.900 -0.509 0.000 1.102 101 Y CA -0.360 57.375 58.100 -0.608 0.000 1.261 101 Y CB -0.158 37.556 38.460 -1.243 0.000 1.096 101 Y HN 0.391 nan 8.280 nan 0.000 0.546 102 Y N -0.823 119.566 120.300 0.148 0.000 2.715 102 Y HA 0.533 5.209 4.550 0.210 0.000 0.255 102 Y C 1.515 177.447 175.900 0.052 0.000 1.139 102 Y CA -0.973 57.186 58.100 0.099 0.000 1.151 102 Y CB 0.634 39.151 38.460 0.094 0.000 1.201 102 Y HN 0.133 nan 8.280 nan 0.000 0.556 103 G N 0.542 109.417 108.800 0.125 0.000 2.153 103 G HA2 -0.303 3.780 3.960 0.205 0.000 0.252 103 G HA3 -0.303 3.780 3.960 0.205 0.000 0.252 103 G C -0.043 174.888 174.900 0.052 0.000 0.994 103 G CA -0.028 45.118 45.100 0.077 0.000 0.698 103 G HN 0.452 nan 8.290 nan 0.000 0.521 104 E N 1.965 122.193 120.200 0.047 0.000 1.996 104 E HA 0.358 4.831 4.350 0.205 0.000 0.280 104 E C 1.212 177.810 176.600 -0.003 0.000 1.092 104 E CA 0.300 56.712 56.400 0.021 0.000 0.862 104 E CB 0.417 30.132 29.700 0.026 0.000 1.066 104 E HN 0.519 nan 8.360 nan 0.000 0.396 105 T N 0.675 115.227 114.554 -0.004 0.000 2.766 105 T HA 0.050 4.523 4.350 0.205 0.000 0.295 105 T C 1.214 175.902 174.700 -0.019 0.000 1.024 105 T CA -0.724 61.370 62.100 -0.010 0.000 1.018 105 T CB 0.709 69.574 68.868 -0.005 0.000 1.002 105 T HN 0.193 nan 8.240 nan 0.000 0.532 106 N N 0.882 119.569 118.700 -0.021 0.000 2.091 106 N HA -0.132 4.731 4.740 0.205 0.000 0.193 106 N C 1.712 177.208 175.510 -0.023 0.000 1.021 106 N CA 1.593 54.627 53.050 -0.026 0.000 0.862 106 N CB -0.498 37.975 38.487 -0.024 0.000 1.018 106 N HN 0.704 nan 8.380 nan 0.000 0.429 107 E N 0.267 120.457 120.200 -0.016 0.000 2.112 107 E HA 0.106 4.579 4.350 0.205 0.000 0.190 107 E C 2.097 178.683 176.600 -0.022 0.000 0.979 107 E CA 0.222 56.614 56.400 -0.014 0.000 0.814 107 E CB -0.125 29.571 29.700 -0.006 0.000 0.762 107 E HN 0.353 nan 8.360 nan 0.000 0.460 108 I N -0.001 120.556 120.570 -0.022 0.000 2.179 108 I HA -0.265 4.028 4.170 0.205 0.000 0.242 108 I C 2.004 178.096 176.117 -0.041 0.000 1.088 108 I CA 0.761 62.043 61.300 -0.030 0.000 1.357 108 I CB -0.219 37.769 38.000 -0.020 0.000 1.051 108 I HN 0.009 nan 8.210 nan 0.000 0.409 109 V N 1.131 121.022 119.914 -0.038 0.000 2.287 109 V HA -0.349 3.894 4.120 0.205 0.000 0.248 109 V C 2.739 178.796 176.094 -0.062 0.000 1.053 109 V CA 2.135 64.406 62.300 -0.049 0.000 1.027 109 V CB -1.132 30.663 31.823 -0.046 0.000 0.646 109 V HN 0.522 nan 8.190 nan 0.000 0.447 110 A N -0.130 122.658 122.820 -0.053 0.000 1.908 110 A HA -0.282 4.161 4.320 0.205 0.000 0.218 110 A C 2.003 179.548 177.584 -0.064 0.000 1.181 110 A CA 2.199 54.202 52.037 -0.057 0.000 0.627 110 A CB -0.676 18.305 19.000 -0.032 0.000 0.818 110 A HN 0.562 nan 8.150 nan 0.000 0.445 111 D N -0.386 119.981 120.400 -0.055 0.000 2.144 111 D HA -0.096 4.667 4.640 0.205 0.000 0.200 111 D C 1.962 178.214 176.300 -0.081 0.000 0.978 111 D CA 1.284 55.249 54.000 -0.059 0.000 0.833 111 D CB -0.250 40.519 40.800 -0.051 0.000 0.961 111 D HN 0.506 nan 8.370 nan 0.000 0.470 112 K N 0.399 120.746 120.400 -0.089 0.000 2.026 112 K HA -0.069 4.374 4.320 0.205 0.000 0.208 112 K C 2.213 178.733 176.600 -0.133 0.000 1.048 112 K CA 0.591 56.809 56.287 -0.114 0.000 0.929 112 K CB -0.151 32.285 32.500 -0.107 0.000 0.713 112 K HN -0.023 nan 8.250 nan 0.000 0.439 113 V N 1.561 121.400 119.914 -0.125 0.000 2.287 113 V HA -0.306 3.937 4.120 0.205 0.000 0.248 113 V C 2.389 178.394 176.094 -0.148 0.000 1.053 113 V CA 2.180 64.391 62.300 -0.149 0.000 1.027 113 V CB -0.750 30.977 31.823 -0.160 0.000 0.646 113 V HN 0.390 nan 8.190 nan 0.000 0.447 114 A N -0.194 122.552 122.820 -0.123 0.000 1.902 114 A HA -0.080 4.363 4.320 0.205 0.000 0.217 114 A C 2.419 179.954 177.584 -0.082 0.000 1.181 114 A CA 2.023 53.998 52.037 -0.103 0.000 0.623 114 A CB -0.792 18.163 19.000 -0.075 0.000 0.818 114 A HN 0.583 nan 8.150 nan 0.000 0.443 115 A N -0.222 122.547 122.820 -0.084 0.000 1.933 115 A HA 0.173 4.616 4.320 0.205 0.000 0.218 115 A C 2.463 180.008 177.584 -0.066 0.000 1.175 115 A CA 2.052 54.047 52.037 -0.069 0.000 0.628 115 A CB -0.877 18.071 19.000 -0.087 0.000 0.814 115 A HN 0.993 nan 8.150 nan 0.000 0.444 116 A N -0.705 122.040 122.820 -0.125 0.000 1.897 116 A HA 0.070 4.514 4.320 0.205 0.000 0.215 116 A C 2.210 179.817 177.584 0.038 0.000 1.181 116 A CA 1.546 53.493 52.037 -0.151 0.000 0.620 116 A CB -0.885 17.915 19.000 -0.333 0.000 0.821 116 A HN 0.344 nan 8.150 nan 0.000 0.443 117 V N 0.052 119.941 119.914 -0.041 0.000 2.332 117 V HA -0.277 3.966 4.120 0.205 0.000 0.248 117 V C 3.064 179.157 176.094 -0.001 0.000 1.055 117 V CA 2.004 64.280 62.300 -0.039 0.000 1.038 117 V CB -1.161 30.591 31.823 -0.119 0.000 0.651 117 V HN 0.611 nan 8.190 nan 0.000 0.450 118 A N -0.699 122.118 122.820 -0.004 0.000 1.933 118 A HA -0.205 4.238 4.320 0.205 0.000 0.218 118 A C 2.416 180.025 177.584 0.042 0.000 1.175 118 A CA 2.161 54.203 52.037 0.008 0.000 0.628 118 A CB -0.634 18.366 19.000 -0.001 0.000 0.814 118 A HN 0.510 nan 8.150 nan 0.000 0.444 119 S N -1.834 113.925 115.700 0.099 0.000 2.474 119 S HA 0.257 4.850 4.470 0.205 0.000 0.235 119 S C 1.462 176.133 174.600 0.119 0.000 0.997 119 S CA 1.161 59.460 58.200 0.165 0.000 0.949 119 S CB -0.080 63.322 63.200 0.336 0.000 0.766 119 S HN 1.657 nan 8.310 nan 0.000 0.517 120 G N 0.190 109.042 108.800 0.087 0.000 2.168 120 G HA2 -0.200 3.883 3.960 0.205 0.000 0.197 120 G HA3 -0.200 3.883 3.960 0.205 0.000 0.197 120 G C -0.022 174.812 174.900 -0.110 0.000 0.997 120 G CA -0.633 44.444 45.100 -0.039 0.000 0.658 120 G HN 0.370 nan 8.290 nan 0.000 0.513 121 F N 1.411 121.290 119.950 -0.118 0.000 2.410 121 F HA 0.639 5.283 4.527 0.196 0.000 0.334 121 F C 1.316 176.926 175.800 -0.316 0.000 1.134 121 F CA -0.362 57.533 58.000 -0.175 0.000 1.227 121 F CB 0.641 39.566 39.000 -0.126 0.000 1.194 121 F HN -0.081 nan 8.300 nan 0.000 0.571 122 M N 3.082 122.447 119.600 -0.391 0.000 2.185 122 M HA 0.284 4.887 4.480 0.205 0.000 0.357 122 M C -0.751 175.266 176.300 -0.473 0.000 1.260 122 M CA -0.321 54.522 55.300 -0.762 0.000 1.124 122 M CB 0.865 32.259 32.600 -2.011 0.000 1.600 122 M HN 0.150 nan 8.290 nan 0.000 0.467 123 V N 5.411 125.133 119.914 -0.320 0.000 2.487 123 V HA 0.462 4.705 4.120 0.205 0.000 0.298 123 V C 0.017 176.066 176.094 -0.075 0.000 1.028 123 V CA -0.635 61.580 62.300 -0.142 0.000 0.860 123 V CB 2.032 33.767 31.823 -0.147 0.000 0.991 123 V HN 0.682 nan 8.190 nan 0.000 0.427 124 I N 4.601 125.194 120.570 0.038 0.000 2.287 124 I HA 0.522 4.815 4.170 0.205 0.000 0.290 124 I C 0.645 176.774 176.117 0.020 0.000 1.069 124 I CA -0.112 61.233 61.300 0.075 0.000 1.237 124 I CB 1.071 39.166 38.000 0.159 0.000 1.418 124 I HN 0.689 nan 8.210 nan 0.000 0.481 125 A N 6.253 129.063 122.820 -0.017 0.000 2.274 125 A HA 0.531 4.975 4.320 0.205 0.000 0.309 125 A C -0.342 177.225 177.584 -0.029 0.000 1.226 125 A CA -0.353 51.660 52.037 -0.042 0.000 0.853 125 A CB 0.438 19.387 19.000 -0.084 0.000 1.146 125 A HN 0.762 nan 8.150 nan 0.000 0.518 126 C N 3.188 122.461 119.300 -0.045 0.000 2.350 126 C HA 0.759 5.342 4.460 0.205 0.000 0.348 126 C C 0.379 175.316 174.990 -0.088 0.000 1.260 126 C CA -0.377 58.592 59.018 -0.081 0.000 1.966 126 C CB -0.671 26.986 27.740 -0.138 0.000 2.380 126 C HN 0.773 nan 8.230 nan 0.000 0.535 127 I N 0.423 120.945 120.570 -0.079 0.000 3.095 127 I HA 1.024 5.317 4.170 0.205 0.000 0.310 127 I C -0.253 175.832 176.117 -0.053 0.000 1.196 127 I CA -0.507 60.765 61.300 -0.047 0.000 0.985 127 I CB 2.298 40.298 38.000 0.001 0.000 1.250 127 I HN 0.842 nan 8.210 nan 0.000 0.446 128 G N 2.184 110.977 108.800 -0.012 0.000 2.368 128 G HA2 0.332 4.415 3.960 0.205 0.000 0.303 128 G HA3 0.332 4.415 3.960 0.205 0.000 0.303 128 G C -1.853 173.050 174.900 0.005 0.000 1.590 128 G CA -0.629 44.446 45.100 -0.041 0.000 0.938 128 G HN 1.016 nan 8.290 nan 0.000 0.675 129 E N 0.036 120.295 120.200 0.098 0.000 2.232 129 E HA 0.708 5.181 4.350 0.205 0.000 0.265 129 E C 0.550 177.255 176.600 0.174 0.000 1.001 129 E CA -0.129 56.354 56.400 0.138 0.000 0.870 129 E CB 1.230 31.055 29.700 0.208 0.000 1.175 129 E HN 0.867 nan 8.360 nan 0.000 0.407 130 T N -0.823 113.827 114.554 0.161 0.000 2.788 130 T HA 0.145 4.618 4.350 0.205 0.000 0.280 130 T C 1.302 176.173 174.700 0.285 0.000 0.984 130 T CA -0.584 61.634 62.100 0.196 0.000 0.972 130 T CB 0.649 69.575 68.868 0.097 0.000 1.039 130 T HN 0.405 nan 8.240 nan 0.000 0.530 131 L N 0.830 122.195 121.223 0.238 0.000 2.012 131 L HA -0.101 4.363 4.340 0.205 0.000 0.210 131 L C 2.876 179.707 176.870 -0.065 0.000 1.073 131 L CA 1.838 56.668 54.840 -0.018 0.000 0.748 131 L CB -1.245 40.809 42.059 -0.007 0.000 0.891 131 L HN 0.810 nan 8.230 nan 0.000 0.431 132 Q N -0.613 119.185 119.800 -0.004 0.000 2.096 132 Q HA -0.272 4.191 4.340 0.205 0.000 0.204 132 Q C 2.115 178.112 176.000 -0.004 0.000 0.982 132 Q CA 2.213 58.008 55.803 -0.013 0.000 0.850 132 Q CB -0.238 28.503 28.738 0.005 0.000 0.901 132 Q HN 0.665 nan 8.270 nan 0.000 0.422 133 E N 0.192 120.410 120.200 0.030 0.000 2.077 133 E HA -0.221 4.252 4.350 0.205 0.000 0.193 133 E C 2.008 178.634 176.600 0.043 0.000 0.989 133 E CA 0.983 57.409 56.400 0.044 0.000 0.800 133 E CB -0.052 29.691 29.700 0.073 0.000 0.746 133 E HN 0.076 nan 8.360 nan 0.000 0.452 134 R N 1.690 122.220 120.500 0.049 0.000 2.073 134 R HA -0.165 4.298 4.340 0.205 0.000 0.234 134 R C 1.730 177.992 176.300 -0.065 0.000 1.134 134 R CA 1.890 58.000 56.100 0.016 0.000 0.952 134 R CB -0.300 29.954 30.300 -0.076 0.000 0.850 134 R HN 0.160 nan 8.270 nan 0.000 0.433 135 E N -0.130 120.002 120.200 -0.113 0.000 2.118 135 E HA -0.149 4.324 4.350 0.205 0.000 0.195 135 E C 1.541 178.111 176.600 -0.050 0.000 0.992 135 E CA 1.686 58.026 56.400 -0.100 0.000 0.804 135 E CB -0.096 29.542 29.700 -0.103 0.000 0.741 135 E HN 0.567 nan 8.360 nan 0.000 0.458 136 S N -0.719 114.964 115.700 -0.028 0.000 2.603 136 S HA 0.150 4.743 4.470 0.205 0.000 0.220 136 S C 1.497 176.096 174.600 -0.002 0.000 0.967 136 S CA 0.254 58.447 58.200 -0.012 0.000 0.920 136 S CB 0.401 63.599 63.200 -0.004 0.000 0.773 136 S HN 0.376 nan 8.310 nan 0.000 0.529 137 G N 1.723 110.523 108.800 0.001 0.000 2.176 137 G HA2 -0.287 3.796 3.960 0.205 0.000 0.252 137 G HA3 -0.287 3.796 3.960 0.205 0.000 0.252 137 G C 0.491 175.405 174.900 0.024 0.000 1.024 137 G CA 0.237 45.345 45.100 0.013 0.000 0.755 137 G HN 0.580 nan 8.290 nan 0.000 0.507 138 R N -0.482 120.036 120.500 0.031 0.000 2.507 138 R HA 0.260 4.724 4.340 0.205 0.000 0.298 138 R C 2.210 178.540 176.300 0.050 0.000 0.999 138 R CA 0.526 56.645 56.100 0.033 0.000 1.082 138 R CB 0.031 30.347 30.300 0.026 0.000 1.246 138 R HN 0.293 nan 8.270 nan 0.000 0.553 139 T N 1.131 115.729 114.554 0.074 0.000 2.635 139 T HA -0.268 4.205 4.350 0.205 0.000 0.267 139 T C 2.056 176.791 174.700 0.058 0.000 1.040 139 T CA 1.966 64.131 62.100 0.107 0.000 1.156 139 T CB -0.157 68.803 68.868 0.154 0.000 0.863 139 T HN 0.431 nan 8.240 nan 0.000 0.430 140 A N 0.840 123.677 122.820 0.028 0.000 1.858 140 A HA -0.070 4.373 4.320 0.205 0.000 0.216 140 A C 2.626 180.199 177.584 -0.018 0.000 1.190 140 A CA 1.669 53.703 52.037 -0.005 0.000 0.617 140 A CB -1.109 17.894 19.000 0.004 0.000 0.827 140 A HN 0.353 nan 8.150 nan 0.000 0.443 141 V N -0.369 119.545 119.914 -0.000 0.000 2.343 141 V HA -0.233 4.010 4.120 0.205 0.000 0.247 141 V C 2.570 178.650 176.094 -0.024 0.000 1.051 141 V CA 1.965 64.261 62.300 -0.007 0.000 1.036 141 V CB -0.771 31.058 31.823 0.009 0.000 0.654 141 V HN 0.373 nan 8.190 nan 0.000 0.451 142 V N 0.562 120.473 119.914 -0.004 0.000 2.270 142 V HA -0.201 4.042 4.120 0.205 0.000 0.245 142 V C 2.568 178.644 176.094 -0.030 0.000 1.043 142 V CA 2.229 64.527 62.300 -0.003 0.000 1.014 142 V CB -0.460 31.381 31.823 0.030 0.000 0.645 142 V HN 0.563 nan 8.190 nan 0.000 0.447 143 V N -1.589 118.313 119.914 -0.021 0.000 2.515 143 V HA -0.147 4.096 4.120 0.205 0.000 0.250 143 V C 2.149 178.137 176.094 -0.178 0.000 1.058 143 V CA 1.724 63.997 62.300 -0.046 0.000 1.064 143 V CB -0.789 31.048 31.823 0.023 0.000 0.675 143 V HN 0.454 nan 8.190 nan 0.000 0.461 144 L N 0.481 121.562 121.223 -0.236 0.000 2.141 144 L HA -0.085 4.378 4.340 0.205 0.000 0.209 144 L C 2.819 179.440 176.870 -0.415 0.000 1.094 144 L CA 1.892 56.445 54.840 -0.478 0.000 0.763 144 L CB -1.097 40.703 42.059 -0.432 0.000 0.908 144 L HN 0.341 nan 8.230 nan 0.000 0.437 145 T N -0.727 113.708 114.554 -0.197 0.000 2.746 145 T HA -0.222 4.251 4.350 0.205 0.000 0.267 145 T C 1.912 176.536 174.700 -0.127 0.000 1.039 145 T CA 1.318 63.346 62.100 -0.120 0.000 1.142 145 T CB -0.133 68.703 68.868 -0.054 0.000 0.866 145 T HN 0.392 nan 8.240 nan 0.000 0.444 146 Q N 0.118 119.841 119.800 -0.129 0.000 2.046 146 Q HA 0.058 4.521 4.340 0.205 0.000 0.200 146 Q C 2.358 178.280 176.000 -0.130 0.000 0.975 146 Q CA 1.138 56.880 55.803 -0.102 0.000 0.836 146 Q CB -0.251 28.440 28.738 -0.078 0.000 0.896 146 Q HN 0.467 nan 8.270 nan 0.000 0.428 147 I N 0.289 120.722 120.570 -0.228 0.000 2.439 147 I HA -0.211 4.082 4.170 0.205 0.000 0.251 147 I C 2.055 178.017 176.117 -0.258 0.000 1.139 147 I CA 0.656 61.808 61.300 -0.247 0.000 1.438 147 I CB -0.064 37.733 38.000 -0.339 0.000 1.085 147 I HN 0.159 nan 8.210 nan 0.000 0.427 148 A N 0.700 123.294 122.820 -0.378 0.000 1.933 148 A HA -0.177 4.266 4.320 0.205 0.000 0.218 148 A C 2.476 180.114 177.584 0.091 0.000 1.175 148 A CA 1.664 53.681 52.037 -0.032 0.000 0.628 148 A CB -0.884 18.154 19.000 0.062 0.000 0.814 148 A HN 0.526 nan 8.150 nan 0.000 0.444 149 A N 0.054 122.882 122.820 0.013 0.000 1.883 149 A HA -0.129 4.314 4.320 0.205 0.000 0.217 149 A C 2.124 179.728 177.584 0.033 0.000 1.186 149 A CA 1.629 53.681 52.037 0.024 0.000 0.624 149 A CB -0.642 18.354 19.000 -0.008 0.000 0.822 149 A HN 0.501 nan 8.150 nan 0.000 0.444 150 I N -0.246 120.333 120.570 0.016 0.000 2.163 150 I HA -0.301 3.992 4.170 0.205 0.000 0.243 150 I C 2.971 179.128 176.117 0.068 0.000 1.085 150 I CA 1.190 62.488 61.300 -0.004 0.000 1.347 150 I CB -0.330 37.640 38.000 -0.050 0.000 1.044 150 I HN 0.356 nan 8.210 nan 0.000 0.408 151 A N 0.387 123.358 122.820 0.251 0.000 1.972 151 A HA -0.268 4.175 4.320 0.205 0.000 0.219 151 A C 2.364 180.123 177.584 0.292 0.000 1.169 151 A CA 1.817 54.140 52.037 0.476 0.000 0.635 151 A CB -0.577 18.880 19.000 0.760 0.000 0.810 151 A HN 0.379 nan 8.150 nan 0.000 0.446 152 K N -0.413 120.108 120.400 0.202 0.000 2.211 152 K HA -0.151 4.292 4.320 0.205 0.000 0.204 152 K C 0.943 177.597 176.600 0.090 0.000 1.047 152 K CA 1.376 57.745 56.287 0.137 0.000 0.935 152 K CB 0.008 32.570 32.500 0.102 0.000 0.728 152 K HN 0.246 nan 8.250 nan 0.000 0.452 153 K N 0.307 120.744 120.400 0.061 0.000 2.374 153 K HA 0.185 4.628 4.320 0.205 0.000 0.196 153 K C 0.253 176.855 176.600 0.004 0.000 1.023 153 K CA 0.131 56.430 56.287 0.020 0.000 1.103 153 K CB 0.472 32.966 32.500 -0.010 0.000 0.848 153 K HN 0.160 nan 8.250 nan 0.000 0.528 154 L N 1.007 122.248 121.223 0.031 0.000 2.330 154 L HA 0.367 4.830 4.340 0.205 0.000 0.271 154 L C 0.273 177.205 176.870 0.104 0.000 1.013 154 L CA -0.893 53.949 54.840 0.005 0.000 0.816 154 L CB 1.570 43.543 42.059 -0.145 0.000 1.287 154 L HN -0.192 nan 8.230 nan 0.000 0.435 155 K N 0.601 121.051 120.400 0.083 0.000 2.087 155 K HA 0.210 4.653 4.320 0.205 0.000 0.255 155 K C 0.494 177.236 176.600 0.236 0.000 0.988 155 K CA -0.640 55.722 56.287 0.126 0.000 0.915 155 K CB 1.711 34.254 32.500 0.071 0.000 1.043 155 K HN 0.402 nan 8.250 nan 0.000 0.457 156 K N 1.320 121.851 120.400 0.220 0.000 2.074 156 K HA -0.222 4.221 4.320 0.205 0.000 0.209 156 K C 1.792 178.555 176.600 0.271 0.000 1.048 156 K CA 1.847 58.289 56.287 0.260 0.000 0.926 156 K CB -0.156 32.400 32.500 0.093 0.000 0.713 156 K HN 0.697 nan 8.250 nan 0.000 0.444 157 A N 1.012 123.924 122.820 0.153 0.000 2.070 157 A HA -0.156 4.287 4.320 0.205 0.000 0.220 157 A C 1.411 179.056 177.584 0.102 0.000 1.159 157 A CA 1.799 53.901 52.037 0.108 0.000 0.656 157 A CB -0.364 18.672 19.000 0.060 0.000 0.800 157 A HN 0.370 nan 8.150 nan 0.000 0.453 158 D N -1.189 119.265 120.400 0.089 0.000 2.264 158 D HA -0.135 4.628 4.640 0.205 0.000 0.208 158 D C 1.305 177.559 176.300 -0.077 0.000 0.966 158 D CA 0.704 54.685 54.000 -0.033 0.000 0.864 158 D CB -0.340 40.385 40.800 -0.126 0.000 0.933 158 D HN 0.747 nan 8.370 nan 0.000 0.499 159 W N 1.681 122.979 121.300 -0.003 0.000 2.465 159 W HA 0.022 4.807 4.660 0.208 0.000 0.268 159 W C 2.386 178.898 176.519 -0.012 0.000 1.242 159 W CA 0.776 58.120 57.345 -0.000 0.000 1.248 159 W CB -0.348 29.121 29.460 0.015 0.000 1.118 159 W HN -0.071 nan 8.180 nan 0.000 0.587 160 A N 0.063 122.976 122.820 0.155 0.000 2.070 160 A HA -0.150 4.293 4.320 0.205 0.000 0.220 160 A C 1.835 179.419 177.584 -0.001 0.000 1.159 160 A CA 1.282 53.366 52.037 0.078 0.000 0.656 160 A CB -0.279 18.752 19.000 0.052 0.000 0.800 160 A HN 0.011 nan 8.150 nan 0.000 0.453 161 K N -0.632 119.734 120.400 -0.058 0.000 2.358 161 K HA 0.312 4.755 4.320 0.205 0.000 0.197 161 K C -0.331 176.148 176.600 -0.202 0.000 1.025 161 K CA 0.139 56.334 56.287 -0.153 0.000 1.104 161 K CB 0.379 32.787 32.500 -0.153 0.000 0.855 161 K HN 0.276 nan 8.250 nan 0.000 0.531 162 V N 1.143 120.972 119.914 -0.142 0.000 2.628 162 V HA 0.438 4.681 4.120 0.205 0.000 0.306 162 V C -0.260 175.822 176.094 -0.020 0.000 1.045 162 V CA -0.976 61.225 62.300 -0.164 0.000 0.905 162 V CB 2.463 34.064 31.823 -0.371 0.000 0.997 162 V HN -0.251 nan 8.190 nan 0.000 0.436 163 V N 4.767 124.676 119.914 -0.009 0.000 2.709 163 V HA 0.521 4.764 4.120 0.205 0.000 0.308 163 V C -0.699 175.435 176.094 0.065 0.000 1.062 163 V CA -0.589 61.756 62.300 0.075 0.000 0.901 163 V CB 2.193 34.089 31.823 0.121 0.000 1.003 163 V HN 0.585 nan 8.190 nan 0.000 0.425 164 I N 3.405 124.027 120.570 0.088 0.000 2.359 164 I HA 0.617 4.910 4.170 0.205 0.000 0.294 164 I C 0.454 176.593 176.117 0.037 0.000 0.987 164 I CA -0.304 61.031 61.300 0.059 0.000 1.225 164 I CB 1.593 39.639 38.000 0.076 0.000 1.366 164 I HN 0.734 nan 8.210 nan 0.000 0.466 165 A N 7.121 129.955 122.820 0.023 0.000 2.258 165 A HA 0.382 4.826 4.320 0.205 0.000 0.316 165 A C -1.053 176.525 177.584 -0.009 0.000 1.279 165 A CA -0.461 51.582 52.037 0.011 0.000 0.876 165 A CB 0.269 19.270 19.000 0.002 0.000 1.170 165 A HN 0.559 nan 8.150 nan 0.000 0.520 166 Y N 2.394 122.627 120.300 -0.112 0.000 2.425 166 Y HA 0.461 5.134 4.550 0.206 0.000 0.347 166 Y C -0.242 175.586 175.900 -0.119 0.000 0.976 166 Y CA -0.522 57.519 58.100 -0.098 0.000 1.190 166 Y CB 0.677 39.078 38.460 -0.097 0.000 1.136 166 Y HN 0.672 nan 8.280 nan 0.000 0.517 167 E N 8.722 128.437 120.200 -0.807 0.000 2.325 167 E HA 0.258 4.731 4.350 0.205 0.000 0.248 167 E C -2.784 173.324 176.600 -0.820 0.000 0.912 167 E CA -2.324 53.579 56.400 -0.827 0.000 0.782 167 E CB 1.287 30.654 29.700 -0.555 0.000 1.264 167 E HN 0.480 nan 8.360 nan 0.000 0.417 168 P HA -0.077 nan 4.420 nan 0.000 0.264 168 P C 1.047 177.956 177.300 -0.651 0.000 1.193 168 P CA 0.045 62.697 63.100 -0.746 0.000 0.763 168 P CB 0.861 31.916 31.700 -1.074 0.000 0.810 169 V N 4.197 123.903 119.914 -0.347 0.000 2.332 169 V HA -0.204 4.039 4.120 0.205 0.000 0.248 169 V C 1.960 177.969 176.094 -0.141 0.000 1.055 169 V CA 1.842 64.020 62.300 -0.204 0.000 1.038 169 V CB -1.328 30.458 31.823 -0.062 0.000 0.651 169 V HN 0.741 nan 8.190 nan 0.000 0.450 170 W N 0.593 121.871 121.300 -0.037 0.000 2.611 170 W HA 0.186 4.971 4.660 0.207 0.000 0.251 170 W C 1.825 178.349 176.519 0.009 0.000 1.265 170 W CA 0.758 58.100 57.345 -0.005 0.000 1.295 170 W CB -0.730 28.737 29.460 0.011 0.000 1.129 170 W HN 0.300 nan 8.180 nan 0.000 0.630 171 A N 1.006 123.499 122.820 -0.545 0.000 2.195 171 A HA 0.219 4.662 4.320 0.205 0.000 0.210 171 A C 0.905 178.369 177.584 -0.200 0.000 1.165 171 A CA -0.089 51.699 52.037 -0.415 0.000 0.806 171 A CB -0.478 18.120 19.000 -0.671 0.000 0.847 171 A HN 0.194 nan 8.150 nan 0.000 0.482 172 I N 0.524 120.986 120.570 -0.181 0.000 2.379 172 I HA 0.347 4.640 4.170 0.205 0.000 0.290 172 I C 1.482 177.591 176.117 -0.013 0.000 1.063 172 I CA 0.803 62.043 61.300 -0.100 0.000 1.351 172 I CB 0.535 38.474 38.000 -0.103 0.000 1.410 172 I HN 0.408 nan 8.210 nan 0.000 0.505 173 G N 4.089 112.893 108.800 0.007 0.000 2.184 173 G HA2 -0.344 3.739 3.960 0.205 0.000 0.264 173 G HA3 -0.344 3.739 3.960 0.205 0.000 0.264 173 G C 0.815 175.742 174.900 0.045 0.000 0.975 173 G CA 0.794 45.916 45.100 0.035 0.000 0.642 173 G HN 0.688 nan 8.290 nan 0.000 0.536 174 T N -2.641 111.942 114.554 0.049 0.000 3.040 174 T HA 0.445 4.918 4.350 0.205 0.000 0.250 174 T C 2.376 177.123 174.700 0.078 0.000 1.058 174 T CA 1.470 63.614 62.100 0.075 0.000 0.988 174 T CB 0.458 69.393 68.868 0.112 0.000 0.993 174 T HN 2.107 nan 8.240 nan 0.000 0.519 175 G N 2.164 111.004 108.800 0.066 0.000 2.168 175 G HA2 -0.242 3.841 3.960 0.205 0.000 0.263 175 G HA3 -0.242 3.841 3.960 0.205 0.000 0.263 175 G C 0.051 175.007 174.900 0.093 0.000 0.977 175 G CA 0.078 45.218 45.100 0.068 0.000 0.659 175 G HN 0.540 nan 8.290 nan 0.000 0.533 176 K N 0.869 121.343 120.400 0.124 0.000 2.231 176 K HA 0.514 4.957 4.320 0.205 0.000 0.255 176 K C 0.261 176.953 176.600 0.154 0.000 1.108 176 K CA -0.526 55.879 56.287 0.197 0.000 0.997 176 K CB 1.434 34.151 32.500 0.361 0.000 1.549 176 K HN 0.258 nan 8.250 nan 0.000 0.419 177 V N 3.552 123.543 119.914 0.128 0.000 2.775 177 V HA 0.108 4.351 4.120 0.205 0.000 0.299 177 V C 0.174 176.336 176.094 0.114 0.000 1.062 177 V CA -0.739 61.634 62.300 0.121 0.000 1.063 177 V CB 0.753 32.632 31.823 0.093 0.000 0.994 177 V HN 0.482 nan 8.190 nan 0.000 0.483 178 L N 5.333 126.588 121.223 0.053 0.000 2.461 178 L HA 0.239 4.702 4.340 0.205 0.000 0.272 178 L C 1.069 177.912 176.870 -0.044 0.000 1.197 178 L CA 0.885 55.746 54.840 0.035 0.000 0.836 178 L CB 0.736 42.746 42.059 -0.081 0.000 1.105 178 L HN 0.948 nan 8.230 nan 0.000 0.477 179 T N 0.592 115.161 114.554 0.025 0.000 2.856 179 T HA 0.188 4.661 4.350 0.205 0.000 0.306 179 T C -1.675 172.978 174.700 -0.078 0.000 1.062 179 T CA -1.223 60.869 62.100 -0.015 0.000 1.083 179 T CB 0.601 69.480 68.868 0.018 0.000 0.984 179 T HN 0.546 nan 8.240 nan 0.000 0.542 180 P HA -0.179 nan 4.420 nan 0.000 0.216 180 P C 1.549 178.797 177.300 -0.087 0.000 1.150 180 P CA 1.286 64.326 63.100 -0.101 0.000 0.837 180 P CB 0.123 31.785 31.700 -0.063 0.000 0.786 181 Q N 0.454 120.226 119.800 -0.047 0.000 2.050 181 Q HA -0.201 4.262 4.340 0.205 0.000 0.202 181 Q C 2.476 178.466 176.000 -0.018 0.000 0.980 181 Q CA 1.826 57.610 55.803 -0.031 0.000 0.840 181 Q CB -0.698 28.034 28.738 -0.011 0.000 0.898 181 Q HN 0.253 nan 8.270 nan 0.000 0.424 182 Q N -0.326 119.479 119.800 0.009 0.000 2.061 182 Q HA -0.175 4.288 4.340 0.205 0.000 0.204 182 Q C 2.164 178.192 176.000 0.047 0.000 0.984 182 Q CA 1.483 57.323 55.803 0.062 0.000 0.846 182 Q CB -0.348 28.474 28.738 0.140 0.000 0.902 182 Q HN 0.537 nan 8.270 nan 0.000 0.421 183 A N 0.950 123.743 122.820 -0.045 0.000 1.877 183 A HA -0.289 4.154 4.320 0.205 0.000 0.216 183 A C 2.092 179.586 177.584 -0.150 0.000 1.186 183 A CA 1.796 53.770 52.037 -0.105 0.000 0.620 183 A CB -0.645 18.104 19.000 -0.420 0.000 0.822 183 A HN 0.308 nan 8.150 nan 0.000 0.443 184 Q N 0.249 119.955 119.800 -0.156 0.000 2.061 184 Q HA -0.201 4.262 4.340 0.205 0.000 0.204 184 Q C 1.793 177.769 176.000 -0.040 0.000 0.984 184 Q CA 2.468 58.199 55.803 -0.121 0.000 0.846 184 Q CB -0.460 28.220 28.738 -0.096 0.000 0.902 184 Q HN 0.752 nan 8.270 nan 0.000 0.421 185 E N -0.448 119.737 120.200 -0.025 0.000 2.106 185 E HA -0.135 4.338 4.350 0.205 0.000 0.192 185 E C 1.904 178.487 176.600 -0.028 0.000 0.984 185 E CA 0.826 57.218 56.400 -0.013 0.000 0.806 185 E CB -0.228 29.471 29.700 -0.001 0.000 0.750 185 E HN 0.509 nan 8.360 nan 0.000 0.458 186 A N 1.197 123.985 122.820 -0.054 0.000 1.877 186 A HA -0.213 4.230 4.320 0.205 0.000 0.216 186 A C 1.831 179.305 177.584 -0.183 0.000 1.186 186 A CA 1.417 53.318 52.037 -0.228 0.000 0.620 186 A CB -0.818 17.849 19.000 -0.557 0.000 0.822 186 A HN 0.317 nan 8.150 nan 0.000 0.443 187 H N -0.893 118.051 119.070 -0.210 0.000 2.357 187 H HA -0.041 4.638 4.556 0.205 0.000 0.301 187 H C 2.559 177.838 175.328 -0.082 0.000 1.082 187 H CA 0.877 56.854 56.048 -0.119 0.000 1.342 187 H CB -0.010 29.726 29.762 -0.043 0.000 1.389 187 H HN 0.569 nan 8.280 nan 0.000 0.511 188 A N 1.624 124.479 122.820 0.058 0.000 1.933 188 A HA -0.158 4.285 4.320 0.205 0.000 0.218 188 A C 2.448 180.036 177.584 0.007 0.000 1.175 188 A CA 1.625 53.673 52.037 0.020 0.000 0.628 188 A CB -0.648 18.354 19.000 0.004 0.000 0.814 188 A HN 0.408 nan 8.150 nan 0.000 0.444 189 L N -1.958 119.259 121.223 -0.011 0.000 2.156 189 L HA 0.087 4.550 4.340 0.205 0.000 0.208 189 L C 2.099 178.982 176.870 0.021 0.000 1.095 189 L CA 1.461 56.302 54.840 0.001 0.000 0.770 189 L CB -0.674 41.373 42.059 -0.020 0.000 0.914 189 L HN 0.252 nan 8.230 nan 0.000 0.439 190 I N -0.091 120.457 120.570 -0.035 0.000 2.179 190 I HA -0.212 4.081 4.170 0.205 0.000 0.242 190 I C 2.984 179.144 176.117 0.071 0.000 1.088 190 I CA 1.460 62.748 61.300 -0.020 0.000 1.357 190 I CB -0.315 37.618 38.000 -0.112 0.000 1.051 190 I HN 0.296 nan 8.210 nan 0.000 0.409 191 R N 0.435 120.953 120.500 0.030 0.000 2.096 191 R HA -0.145 4.318 4.340 0.205 0.000 0.235 191 R C 2.444 178.760 176.300 0.028 0.000 1.127 191 R CA 1.688 57.803 56.100 0.025 0.000 0.968 191 R CB -0.063 30.243 30.300 0.009 0.000 0.861 191 R HN 0.220 nan 8.270 nan 0.000 0.440 192 S N -0.223 115.502 115.700 0.041 0.000 2.368 192 S HA -0.182 4.411 4.470 0.205 0.000 0.225 192 S C 1.168 175.791 174.600 0.038 0.000 1.030 192 S CA 1.296 59.510 58.200 0.023 0.000 0.999 192 S CB -0.353 62.864 63.200 0.028 0.000 0.844 192 S HN 0.553 nan 8.310 nan 0.000 0.459 193 W N 2.099 123.350 121.300 -0.081 0.000 2.355 193 W HA -0.172 4.611 4.660 0.205 0.000 0.309 193 W C 1.942 178.383 176.519 -0.129 0.000 1.206 193 W CA 1.164 58.459 57.345 -0.084 0.000 1.284 193 W CB -0.507 28.914 29.460 -0.064 0.000 1.145 193 W HN -0.013 nan 8.180 nan 0.000 0.502 194 V N 0.156 120.186 119.914 0.194 0.000 2.332 194 V HA -0.345 3.898 4.120 0.205 0.000 0.248 194 V C 2.482 178.390 176.094 -0.309 0.000 1.055 194 V CA 2.196 64.424 62.300 -0.120 0.000 1.038 194 V CB -1.378 30.361 31.823 -0.141 0.000 0.651 194 V HN 0.358 nan 8.190 nan 0.000 0.450 195 S N -0.695 114.888 115.700 -0.196 0.000 2.356 195 S HA -0.228 4.365 4.470 0.205 0.000 0.223 195 S C 2.312 176.770 174.600 -0.237 0.000 1.032 195 S CA 2.216 60.303 58.200 -0.188 0.000 1.005 195 S CB -0.344 62.786 63.200 -0.116 0.000 0.867 195 S HN 0.618 nan 8.310 nan 0.000 0.449 196 S N -0.267 115.269 115.700 -0.273 0.000 2.395 196 S HA 0.057 4.650 4.470 0.205 0.000 0.225 196 S C 1.732 176.091 174.600 -0.401 0.000 1.027 196 S CA 1.065 59.091 58.200 -0.291 0.000 0.965 196 S CB -0.238 62.812 63.200 -0.251 0.000 0.812 196 S HN 0.409 nan 8.310 nan 0.000 0.482 197 K N 0.359 120.366 120.400 -0.654 0.000 2.284 197 K HA 0.434 4.877 4.320 0.205 0.000 0.198 197 K C 1.445 177.738 176.600 -0.512 0.000 1.048 197 K CA 0.646 56.503 56.287 -0.717 0.000 0.987 197 K CB 0.008 31.692 32.500 -1.361 0.000 0.800 197 K HN 0.456 nan 8.250 nan 0.000 0.486 198 I N -2.219 118.053 120.570 -0.497 0.000 3.534 198 I HA 0.301 4.594 4.170 0.205 0.000 0.251 198 I C 0.626 176.571 176.117 -0.286 0.000 1.136 198 I CA -0.009 61.057 61.300 -0.391 0.000 1.475 198 I CB 0.837 38.497 38.000 -0.566 0.000 1.526 198 I HN 0.043 nan 8.210 nan 0.000 0.454 199 G N -0.126 108.502 108.800 -0.287 0.000 2.429 199 G HA2 0.451 4.534 3.960 0.205 0.000 0.300 199 G HA3 0.451 4.534 3.960 0.205 0.000 0.300 199 G C -0.100 174.699 174.900 -0.169 0.000 1.598 199 G CA -0.053 44.932 45.100 -0.191 0.000 0.863 199 G HN 0.157 nan 8.290 nan 0.000 0.614 200 A N 0.717 123.464 122.820 -0.122 0.000 1.930 200 A HA 0.046 4.489 4.320 0.205 0.000 0.217 200 A C 2.090 179.628 177.584 -0.077 0.000 1.175 200 A CA 2.582 54.562 52.037 -0.096 0.000 0.627 200 A CB -0.506 18.450 19.000 -0.073 0.000 0.815 200 A HN 0.869 nan 8.150 nan 0.000 0.443 201 D N 0.263 120.623 120.400 -0.067 0.000 2.097 201 D HA -0.139 4.624 4.640 0.205 0.000 0.195 201 D C 1.741 178.016 176.300 -0.043 0.000 0.989 201 D CA 1.584 55.558 54.000 -0.043 0.000 0.827 201 D CB -1.225 39.557 40.800 -0.031 0.000 0.966 201 D HN 0.209 nan 8.370 nan 0.000 0.456 202 V N 1.418 121.288 119.914 -0.073 0.000 2.287 202 V HA -0.259 3.984 4.120 0.205 0.000 0.248 202 V C 2.827 178.866 176.094 -0.092 0.000 1.053 202 V CA 2.149 64.398 62.300 -0.085 0.000 1.027 202 V CB -1.126 30.572 31.823 -0.209 0.000 0.646 202 V HN 0.413 nan 8.190 nan 0.000 0.447 203 A N 0.447 123.190 122.820 -0.129 0.000 1.917 203 A HA -0.172 4.271 4.320 0.205 0.000 0.219 203 A C 2.406 179.967 177.584 -0.037 0.000 1.182 203 A CA 2.197 54.178 52.037 -0.093 0.000 0.633 203 A CB -1.286 17.654 19.000 -0.100 0.000 0.819 203 A HN 0.569 nan 8.150 nan 0.000 0.448 204 G N -1.118 107.664 108.800 -0.031 0.000 2.443 204 G HA2 -0.103 3.980 3.960 0.205 0.000 0.219 204 G HA3 -0.103 3.980 3.960 0.205 0.000 0.219 204 G C 1.339 176.244 174.900 0.009 0.000 1.131 204 G CA 0.868 45.961 45.100 -0.011 0.000 0.775 204 G HN 0.506 nan 8.290 nan 0.000 0.547 205 E N -0.483 119.728 120.200 0.018 0.000 2.385 205 E HA 0.087 4.560 4.350 0.205 0.000 0.194 205 E C 0.657 177.298 176.600 0.068 0.000 1.013 205 E CA -0.434 55.992 56.400 0.043 0.000 0.866 205 E CB 0.041 29.770 29.700 0.049 0.000 0.832 205 E HN 0.329 nan 8.360 nan 0.000 0.500 206 L N 2.423 123.688 121.223 0.070 0.000 2.462 206 L HA 0.040 4.503 4.340 0.205 0.000 0.272 206 L C -0.196 176.731 176.870 0.095 0.000 1.166 206 L CA 0.106 55.014 54.840 0.112 0.000 0.880 206 L CB 0.307 42.432 42.059 0.111 0.000 1.142 206 L HN -0.283 nan 8.230 nan 0.000 0.473 207 R N 5.814 126.380 120.500 0.111 0.000 2.267 207 R HA 0.459 4.922 4.340 0.205 0.000 0.319 207 R C -0.739 175.614 176.300 0.088 0.000 1.067 207 R CA 0.160 56.320 56.100 0.100 0.000 0.936 207 R CB 0.241 30.612 30.300 0.119 0.000 1.006 207 R HN 0.609 nan 8.270 nan 0.000 0.452 208 I N 5.284 125.892 120.570 0.063 0.000 2.354 208 I HA 0.267 4.560 4.170 0.205 0.000 0.286 208 I C -0.290 175.873 176.117 0.077 0.000 1.007 208 I CA -0.518 60.772 61.300 -0.015 0.000 1.167 208 I CB 0.784 38.680 38.000 -0.173 0.000 1.320 208 I HN 0.273 nan 8.210 nan 0.000 0.458 209 L N 5.745 127.021 121.223 0.089 0.000 2.343 209 L HA 0.430 4.893 4.340 0.205 0.000 0.275 209 L C -0.638 176.436 176.870 0.340 0.000 1.056 209 L CA -0.911 54.032 54.840 0.172 0.000 0.804 209 L CB 1.173 43.295 42.059 0.106 0.000 1.203 209 L HN 0.461 nan 8.230 nan 0.000 0.440 210 Y N 0.753 121.254 120.300 0.335 0.000 2.342 210 Y HA 0.675 5.349 4.550 0.207 0.000 0.334 210 Y C 0.095 176.186 175.900 0.318 0.000 1.067 210 Y CA -0.545 57.807 58.100 0.420 0.000 1.128 210 Y CB 1.767 40.463 38.460 0.393 0.000 1.200 210 Y HN 0.535 nan 8.280 nan 0.000 0.464 211 G N 1.626 109.881 108.800 -0.909 0.000 2.612 211 G HA2 0.562 4.645 3.960 0.205 0.000 0.298 211 G HA3 0.562 4.645 3.960 0.205 0.000 0.298 211 G C -0.779 173.488 174.900 -1.056 0.000 1.336 211 G CA -0.717 43.943 45.100 -0.734 0.000 0.953 211 G HN 1.410 nan 8.290 nan 0.000 0.482 212 G N -0.435 108.042 108.800 -0.539 0.000 2.492 212 G HA2 0.420 4.503 3.960 0.205 0.000 0.283 212 G HA3 0.420 4.503 3.960 0.205 0.000 0.283 212 G C 0.315 175.177 174.900 -0.063 0.000 1.274 212 G CA 0.247 45.152 45.100 -0.325 0.000 1.215 212 G HN 1.847 nan 8.290 nan 0.000 0.598 213 S N -2.009 113.679 115.700 -0.020 0.000 3.586 213 S HA -0.222 4.371 4.470 0.205 0.000 0.309 213 S C 0.954 175.593 174.600 0.065 0.000 1.195 213 S CA 0.691 58.914 58.200 0.037 0.000 0.895 213 S CB -1.565 61.665 63.200 0.050 0.000 0.983 213 S HN 1.802 nan 8.310 nan 0.000 0.563 214 V N 2.746 122.696 119.914 0.060 0.000 2.585 214 V HA 0.383 4.626 4.120 0.205 0.000 0.296 214 V C 0.590 176.662 176.094 -0.036 0.000 1.035 214 V CA 0.365 62.660 62.300 -0.008 0.000 1.084 214 V CB 0.592 32.358 31.823 -0.095 0.000 0.953 214 V HN 0.776 nan 8.190 nan 0.000 0.483 215 N N 3.025 121.679 118.700 -0.077 0.000 2.902 215 N HA 0.464 5.327 4.740 0.205 0.000 0.268 215 N C 0.833 176.295 175.510 -0.080 0.000 1.450 215 N CA -0.219 52.808 53.050 -0.039 0.000 0.819 215 N CB 1.115 39.603 38.487 0.002 0.000 1.540 215 N HN 0.390 nan 8.380 nan 0.000 0.545 216 G N -0.511 108.267 108.800 -0.036 0.000 2.448 216 G HA2 -0.220 3.863 3.960 0.205 0.000 0.219 216 G HA3 -0.220 3.863 3.960 0.205 0.000 0.219 216 G C 0.858 175.728 174.900 -0.050 0.000 1.127 216 G CA 0.636 45.706 45.100 -0.049 0.000 0.766 216 G HN 0.571 nan 8.290 nan 0.000 0.552 217 K N 0.633 121.012 120.400 -0.035 0.000 2.186 217 K HA -0.034 4.409 4.320 0.205 0.000 0.202 217 K C 1.974 178.552 176.600 -0.036 0.000 1.052 217 K CA 1.223 57.495 56.287 -0.026 0.000 0.965 217 K CB -0.027 32.468 32.500 -0.010 0.000 0.746 217 K HN 0.464 nan 8.250 nan 0.000 0.457 218 N N 0.351 119.017 118.700 -0.057 0.000 2.299 218 N HA 0.048 4.911 4.740 0.205 0.000 0.187 218 N C 1.387 176.837 175.510 -0.100 0.000 1.099 218 N CA 0.561 53.576 53.050 -0.058 0.000 0.867 218 N CB 0.113 38.576 38.487 -0.040 0.000 0.974 218 N HN -0.011 nan 8.380 nan 0.000 0.477 219 A N 1.359 124.068 122.820 -0.184 0.000 1.898 219 A HA -0.101 4.342 4.320 0.205 0.000 0.216 219 A C 2.283 179.875 177.584 0.013 0.000 1.181 219 A CA 1.233 53.065 52.037 -0.343 0.000 0.620 219 A CB -0.646 18.049 19.000 -0.508 0.000 0.819 219 A HN 0.327 nan 8.150 nan 0.000 0.442 220 R N -0.845 119.674 120.500 0.030 0.000 2.075 220 R HA -0.106 4.357 4.340 0.205 0.000 0.232 220 R C 2.065 178.450 176.300 0.142 0.000 1.126 220 R CA 1.933 58.099 56.100 0.110 0.000 0.963 220 R CB -0.568 29.758 30.300 0.042 0.000 0.858 220 R HN 0.465 nan 8.270 nan 0.000 0.435 221 T N 1.623 116.223 114.554 0.075 0.000 2.746 221 T HA -0.097 4.376 4.350 0.205 0.000 0.267 221 T C 1.811 176.553 174.700 0.070 0.000 1.039 221 T CA 1.305 63.437 62.100 0.053 0.000 1.142 221 T CB -0.109 68.768 68.868 0.016 0.000 0.866 221 T HN 0.173 nan 8.240 nan 0.000 0.444 222 L N -0.454 120.836 121.223 0.111 0.000 2.083 222 L HA -0.099 4.364 4.340 0.205 0.000 0.209 222 L C 2.317 179.299 176.870 0.186 0.000 1.083 222 L CA 1.424 56.348 54.840 0.140 0.000 0.752 222 L CB -0.494 41.715 42.059 0.249 0.000 0.899 222 L HN 0.272 nan 8.230 nan 0.000 0.433 223 Y N 0.468 120.920 120.300 0.253 0.000 2.421 223 Y HA -0.193 4.480 4.550 0.205 0.000 0.292 223 Y C 2.520 178.432 175.900 0.020 0.000 1.136 223 Y CA 0.995 59.169 58.100 0.123 0.000 1.255 223 Y CB 0.034 38.603 38.460 0.181 0.000 0.991 223 Y HN 0.203 nan 8.280 nan 0.000 0.552 224 Q N 0.233 120.050 119.800 0.029 0.000 2.437 224 Q HA -0.087 4.376 4.340 0.205 0.000 0.210 224 Q C 0.292 176.214 176.000 -0.130 0.000 0.972 224 Q CA 0.680 56.459 55.803 -0.041 0.000 0.903 224 Q CB -0.356 28.390 28.738 0.013 0.000 0.967 224 Q HN 0.489 nan 8.270 nan 0.000 0.486 225 Q N 0.795 120.497 119.800 -0.163 0.000 2.337 225 Q HA 0.055 4.518 4.340 0.205 0.000 0.270 225 Q C 1.200 177.073 176.000 -0.213 0.000 1.002 225 Q CA 0.064 55.767 55.803 -0.167 0.000 0.888 225 Q CB 0.623 29.258 28.738 -0.172 0.000 1.222 225 Q HN 0.106 nan 8.270 nan 0.000 0.400 226 R N 1.547 121.960 120.500 -0.145 0.000 2.127 226 R HA -0.126 4.337 4.340 0.205 0.000 0.238 226 R C 0.341 176.568 176.300 -0.122 0.000 1.134 226 R CA 1.208 57.232 56.100 -0.126 0.000 0.975 226 R CB 0.252 30.506 30.300 -0.077 0.000 0.865 226 R HN 0.623 nan 8.270 nan 0.000 0.447 227 D N 0.294 120.633 120.400 -0.101 0.000 2.368 227 D HA 0.081 4.844 4.640 0.205 0.000 0.218 227 D C -0.345 175.978 176.300 0.038 0.000 1.112 227 D CA 0.086 54.073 54.000 -0.022 0.000 0.834 227 D CB 0.866 41.688 40.800 0.037 0.000 0.953 227 D HN -0.108 nan 8.370 nan 0.000 0.505 228 V N 1.501 121.325 119.914 -0.151 0.000 2.394 228 V HA 0.182 4.425 4.120 0.205 0.000 0.282 228 V C 0.485 176.416 176.094 -0.271 0.000 1.031 228 V CA -0.423 61.768 62.300 -0.182 0.000 0.881 228 V CB 1.409 33.008 31.823 -0.373 0.000 0.982 228 V HN 0.003 nan 8.190 nan 0.000 0.451 229 N N 3.309 121.976 118.700 -0.055 0.000 2.235 229 N HA 0.531 5.394 4.740 0.205 0.000 0.231 229 N C 0.441 176.013 175.510 0.104 0.000 1.177 229 N CA 0.347 53.418 53.050 0.035 0.000 0.874 229 N CB 1.149 39.679 38.487 0.072 0.000 1.097 229 N HN 0.951 nan 8.380 nan 0.000 0.518 230 G N 0.234 108.941 108.800 -0.156 0.000 2.270 230 G HA2 0.071 4.154 3.960 0.205 0.000 0.268 230 G HA3 0.071 4.154 3.960 0.205 0.000 0.268 230 G C -1.941 172.490 174.900 -0.782 0.000 1.312 230 G CA -1.015 43.815 45.100 -0.451 0.000 1.050 230 G HN 0.029 nan 8.290 nan 0.000 0.474 231 F N -0.850 119.203 119.950 0.171 0.000 2.601 231 F HA 0.718 5.367 4.527 0.203 0.000 0.309 231 F C -0.318 175.548 175.800 0.111 0.000 1.089 231 F CA -0.783 57.310 58.000 0.155 0.000 0.940 231 F CB 2.182 41.269 39.000 0.145 0.000 1.273 231 F HN 0.516 nan 8.300 nan 0.000 0.450 232 L N 3.568 124.944 121.223 0.255 0.000 2.280 232 L HA 0.807 5.270 4.340 0.205 0.000 0.287 232 L C -1.263 175.697 176.870 0.150 0.000 1.023 232 L CA -0.521 54.416 54.840 0.162 0.000 0.819 232 L CB 1.140 43.249 42.059 0.084 0.000 1.212 232 L HN 0.387 nan 8.230 nan 0.000 0.420 233 V N 5.954 125.979 119.914 0.185 0.000 2.448 233 V HA 0.654 4.898 4.120 0.205 0.000 0.295 233 V C 0.710 176.875 176.094 0.119 0.000 1.025 233 V CA 0.057 62.467 62.300 0.183 0.000 0.859 233 V CB 0.841 32.878 31.823 0.357 0.000 0.988 233 V HN 0.886 nan 8.190 nan 0.000 0.431 234 G N 3.214 112.071 108.800 0.096 0.000 2.568 234 G HA2 0.251 4.334 3.960 0.205 0.000 0.212 234 G HA3 0.251 4.334 3.960 0.205 0.000 0.212 234 G C 1.407 176.366 174.900 0.099 0.000 1.821 234 G CA 0.685 45.835 45.100 0.083 0.000 0.904 234 G HN 0.882 nan 8.290 nan 0.000 0.566 235 G N 0.892 109.739 108.800 0.079 0.000 2.440 235 G HA2 0.042 4.125 3.960 0.205 0.000 0.218 235 G HA3 0.042 4.125 3.960 0.205 0.000 0.218 235 G C 1.944 176.899 174.900 0.092 0.000 1.154 235 G CA 1.752 46.894 45.100 0.070 0.000 0.767 235 G HN 0.790 nan 8.290 nan 0.000 0.552 236 A N 0.927 123.818 122.820 0.119 0.000 2.168 236 A HA 0.127 4.570 4.320 0.205 0.000 0.215 236 A C 2.553 180.292 177.584 0.258 0.000 1.152 236 A CA 1.961 54.095 52.037 0.162 0.000 0.716 236 A CB -0.420 18.670 19.000 0.150 0.000 0.794 236 A HN 0.709 nan 8.150 nan 0.000 0.465 237 S N -0.676 115.160 115.700 0.228 0.000 2.522 237 S HA 0.126 4.719 4.470 0.205 0.000 0.227 237 S C 1.270 176.036 174.600 0.276 0.000 0.986 237 S CA 0.520 58.805 58.200 0.143 0.000 0.929 237 S CB -0.413 62.720 63.200 -0.111 0.000 0.769 237 S HN 0.438 nan 8.310 nan 0.000 0.529 238 L N 0.233 121.549 121.223 0.155 0.000 2.611 238 L HA 0.366 4.829 4.340 0.205 0.000 0.229 238 L C 0.393 177.250 176.870 -0.021 0.000 1.137 238 L CA 0.150 54.959 54.840 -0.052 0.000 0.901 238 L CB -0.063 41.912 42.059 -0.141 0.000 1.098 238 L HN 0.161 nan 8.230 nan 0.000 0.456 239 K N -0.813 119.658 120.400 0.118 0.000 2.395 239 K HA 0.355 4.798 4.320 0.205 0.000 0.247 239 K C -1.916 174.809 176.600 0.209 0.000 0.973 239 K CA -1.857 54.495 56.287 0.109 0.000 0.828 239 K CB 1.841 34.403 32.500 0.103 0.000 1.272 239 K HN -0.418 nan 8.250 nan 0.000 0.439 240 P HA -0.257 nan 4.420 nan 0.000 0.217 240 P C 0.666 178.108 177.300 0.235 0.000 1.148 240 P CA 1.331 64.548 63.100 0.195 0.000 0.828 240 P CB 0.131 31.894 31.700 0.106 0.000 0.783 241 E N -1.411 118.899 120.200 0.182 0.000 2.463 241 E HA -0.203 4.270 4.350 0.205 0.000 0.201 241 E C 1.620 178.327 176.600 0.177 0.000 1.045 241 E CA 0.297 56.781 56.400 0.139 0.000 0.872 241 E CB -1.186 28.570 29.700 0.093 0.000 0.797 241 E HN 0.172 nan 8.360 nan 0.000 0.538 242 F N 2.715 122.752 119.950 0.146 0.000 2.154 242 F HA -0.233 4.421 4.527 0.211 0.000 0.301 242 F C 2.184 178.017 175.800 0.056 0.000 1.087 242 F CA 1.776 59.851 58.000 0.126 0.000 1.274 242 F CB -0.259 38.886 39.000 0.243 0.000 1.009 242 F HN 0.062 nan 8.300 nan 0.000 0.485 243 V N -2.187 117.784 119.914 0.095 0.000 2.594 243 V HA -0.215 4.028 4.120 0.205 0.000 0.253 243 V C 1.910 177.936 176.094 -0.114 0.000 1.069 243 V CA 2.218 64.491 62.300 -0.044 0.000 1.082 243 V CB -0.861 31.036 31.823 0.123 0.000 0.680 243 V HN 0.206 nan 8.190 nan 0.000 0.469 244 D N 0.824 121.185 120.400 -0.065 0.000 2.178 244 D HA -0.014 4.749 4.640 0.205 0.000 0.202 244 D C 2.140 178.357 176.300 -0.139 0.000 0.974 244 D CA 1.773 55.730 54.000 -0.071 0.000 0.841 244 D CB -0.118 40.663 40.800 -0.032 0.000 0.953 244 D HN 0.542 nan 8.370 nan 0.000 0.478 245 I N 0.809 121.244 120.570 -0.224 0.000 2.226 245 I HA -0.221 4.072 4.170 0.205 0.000 0.245 245 I C 2.397 178.335 176.117 -0.299 0.000 1.100 245 I CA 0.695 61.821 61.300 -0.289 0.000 1.374 245 I CB -0.199 37.586 38.000 -0.359 0.000 1.057 245 I HN -0.063 nan 8.210 nan 0.000 0.413 246 I N 0.913 121.200 120.570 -0.471 0.000 2.163 246 I HA -0.336 3.957 4.170 0.205 0.000 0.243 246 I C 2.640 178.679 176.117 -0.130 0.000 1.085 246 I CA 1.593 62.671 61.300 -0.371 0.000 1.347 246 I CB -0.423 37.308 38.000 -0.448 0.000 1.044 246 I HN 0.189 nan 8.210 nan 0.000 0.408 247 K N 1.276 121.618 120.400 -0.097 0.000 2.209 247 K HA -0.153 4.290 4.320 0.205 0.000 0.204 247 K C 2.057 178.608 176.600 -0.082 0.000 1.048 247 K CA 1.277 57.554 56.287 -0.018 0.000 0.940 247 K CB -0.076 32.407 32.500 -0.028 0.000 0.729 247 K HN 0.327 nan 8.250 nan 0.000 0.451 248 A N 0.687 123.449 122.820 -0.096 0.000 2.121 248 A HA -0.072 4.371 4.320 0.205 0.000 0.218 248 A C 1.428 178.882 177.584 -0.218 0.000 1.154 248 A CA 1.474 53.465 52.037 -0.077 0.000 0.679 248 A CB -0.707 18.290 19.000 -0.004 0.000 0.795 248 A HN 0.493 nan 8.150 nan 0.000 0.458 249 T N -0.214 114.096 114.554 -0.406 0.000 4.029 249 T HA 0.387 4.860 4.350 0.205 0.000 0.226 249 T C 0.026 174.101 174.700 -1.040 0.000 0.838 249 T CA 0.030 61.470 62.100 -1.100 0.000 0.907 249 T CB -1.090 67.425 68.868 -0.587 0.000 1.296 249 T HN 0.758 nan 8.240 nan 0.000 0.711 250 Q N 0.000 119.390 119.800 -0.683 0.000 2.315 250 Q HA 0.000 4.463 4.340 0.205 0.000 0.214 250 Q CA 0.000 55.624 55.803 -0.298 0.000 1.022 250 Q CB 0.000 28.394 28.738 -0.573 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481