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 1w29_1_B DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.298 176.300 -0.003 0.000 2.045 14 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 15 A N 0.560 123.381 122.820 0.001 0.000 2.708 15 A HA 0.418 4.735 4.320 -0.005 0.000 0.293 15 A C 1.476 179.064 177.584 0.006 0.000 1.303 15 A CA 0.080 52.120 52.037 0.004 0.000 0.949 15 A CB -0.109 18.895 19.000 0.008 0.000 1.121 15 A HN -0.003 nan 8.150 nan 0.000 0.542 16 S N -0.295 115.406 115.700 0.002 0.000 2.419 16 S HA -0.105 4.362 4.470 -0.005 0.000 0.235 16 S C 1.821 176.424 174.600 0.004 0.000 1.019 16 S CA 1.612 59.813 58.200 0.003 0.000 0.982 16 S CB 0.013 63.213 63.200 -0.000 0.000 0.789 16 S HN 0.784 nan 8.310 nan 0.000 0.490 17 G N 0.626 109.428 108.800 0.002 0.000 2.986 17 G HA2 0.260 4.216 3.960 -0.005 0.000 0.213 17 G HA3 0.260 4.216 3.960 -0.005 0.000 0.213 17 G C 0.374 175.278 174.900 0.007 0.000 1.156 17 G CA 0.050 45.151 45.100 0.002 0.000 0.763 17 G HN 0.437 nan 8.290 nan 0.000 0.547 18 V N 0.055 119.977 119.914 0.014 0.000 2.649 18 V HA 0.604 4.721 4.120 -0.005 0.000 0.292 18 V C -0.437 175.680 176.094 0.039 0.000 1.055 18 V CA -1.115 61.199 62.300 0.023 0.000 1.023 18 V CB 0.861 32.699 31.823 0.026 0.000 0.992 18 V HN 0.258 nan 8.190 nan 0.000 0.480 19 R N 5.472 126.003 120.500 0.051 0.000 2.215 19 R HA 0.641 4.978 4.340 -0.005 0.000 0.336 19 R C -0.847 175.590 176.300 0.228 0.000 0.996 19 R CA -0.491 55.666 56.100 0.094 0.000 0.847 19 R CB 1.340 31.626 30.300 -0.022 0.000 1.127 19 R HN 0.766 nan 8.270 nan 0.000 0.465 20 L N 2.028 123.388 121.223 0.229 0.000 2.334 20 L HA 0.793 5.130 4.340 -0.005 0.000 0.276 20 L C -0.962 175.922 176.870 0.024 0.000 1.014 20 L CA -0.399 54.515 54.840 0.123 0.000 0.815 20 L CB 1.863 43.953 42.059 0.052 0.000 1.268 20 L HN 0.727 nan 8.230 nan 0.000 0.428 21 A N 5.556 128.259 122.820 -0.196 0.000 2.374 21 A HA 0.879 5.196 4.320 -0.005 0.000 0.317 21 A C -1.130 176.348 177.584 -0.177 0.000 1.094 21 A CA -0.515 51.284 52.037 -0.397 0.000 0.765 21 A CB 1.042 19.568 19.000 -0.790 0.000 1.268 21 A HN 0.665 nan 8.150 nan 0.000 0.438 22 I N 1.570 122.062 120.570 -0.131 0.000 2.499 22 I HA 0.466 4.633 4.170 -0.005 0.000 0.288 22 I C -0.754 175.327 176.117 -0.060 0.000 1.048 22 I CA -0.916 60.342 61.300 -0.072 0.000 1.062 22 I CB 2.054 40.030 38.000 -0.040 0.000 1.238 22 I HN 0.424 nan 8.210 nan 0.000 0.426 23 V N 5.986 125.873 119.914 -0.045 0.000 2.448 23 V HA 0.923 5.039 4.120 -0.005 0.000 0.295 23 V C -0.583 175.505 176.094 -0.010 0.000 1.025 23 V CA -0.055 62.228 62.300 -0.028 0.000 0.859 23 V CB 1.484 33.289 31.823 -0.030 0.000 0.988 23 V HN 0.833 nan 8.190 nan 0.000 0.431 24 A N 5.031 127.853 122.820 0.004 0.000 2.374 24 A HA 0.856 5.173 4.320 -0.005 0.000 0.305 24 A C -0.020 177.587 177.584 0.038 0.000 1.053 24 A CA -0.085 51.964 52.037 0.020 0.000 0.726 24 A CB 1.757 20.770 19.000 0.022 0.000 1.229 24 A HN 1.532 nan 8.150 nan 0.000 0.431 25 S N 1.184 116.916 115.700 0.055 0.000 2.645 25 S HA 0.526 4.993 4.470 -0.005 0.000 0.266 25 S C 0.587 175.261 174.600 0.122 0.000 1.258 25 S CA 0.212 58.465 58.200 0.088 0.000 0.990 25 S CB 1.362 64.614 63.200 0.087 0.000 0.967 25 S HN 0.657 nan 8.310 nan 0.000 0.556 26 S N -1.209 114.593 115.700 0.169 0.000 2.526 26 S HA 0.202 4.668 4.470 -0.005 0.000 0.220 26 S C -0.428 174.276 174.600 0.173 0.000 1.017 26 S CA -0.582 57.703 58.200 0.142 0.000 0.930 26 S CB -0.231 63.019 63.200 0.084 0.000 0.856 26 S HN 0.701 nan 8.310 nan 0.000 0.497 27 W N 4.434 125.741 121.300 0.012 0.000 2.343 27 W HA 0.119 4.776 4.660 -0.005 0.000 0.337 27 W C 0.550 177.084 176.519 0.026 0.000 1.320 27 W CA 0.874 58.191 57.345 -0.048 0.000 1.290 27 W CB -0.371 29.085 29.460 -0.005 0.000 1.206 27 W HN 0.386 nan 8.180 nan 0.000 0.565 28 H N 1.611 120.761 119.070 0.133 0.000 3.006 28 H HA -0.157 4.396 4.556 -0.005 0.000 0.340 28 H C 1.207 176.574 175.328 0.064 0.000 1.118 28 H CA 0.574 56.676 56.048 0.090 0.000 1.110 28 H CB -1.383 28.460 29.762 0.135 0.000 1.608 28 H HN 0.826 nan 8.280 nan 0.000 0.395 29 G N 1.756 110.599 108.800 0.072 0.000 2.446 29 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.217 29 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.217 29 G C 1.556 176.493 174.900 0.062 0.000 1.168 29 G CA 1.017 46.148 45.100 0.053 0.000 0.771 29 G HN 0.537 nan 8.290 nan 0.000 0.551 30 K N 0.244 120.681 120.400 0.061 0.000 2.097 30 K HA 0.027 4.344 4.320 -0.005 0.000 0.205 30 K C 2.433 179.066 176.600 0.056 0.000 1.050 30 K CA 0.971 57.287 56.287 0.049 0.000 0.938 30 K CB -0.245 32.279 32.500 0.040 0.000 0.718 30 K HN 0.407 nan 8.250 nan 0.000 0.442 31 I N 0.727 121.345 120.570 0.079 0.000 2.353 31 I HA -0.276 3.891 4.170 -0.005 0.000 0.248 31 I C 2.392 178.547 176.117 0.063 0.000 1.119 31 I CA 0.571 61.910 61.300 0.066 0.000 1.417 31 I CB -0.403 37.636 38.000 0.066 0.000 1.078 31 I HN 0.275 nan 8.210 nan 0.000 0.421 32 C N 0.960 120.310 119.300 0.084 0.000 2.425 32 C HA -0.161 4.296 4.460 -0.005 0.000 0.277 32 C C 2.401 177.419 174.990 0.046 0.000 1.280 32 C CA 0.839 59.900 59.018 0.070 0.000 1.744 32 C CB -1.043 26.750 27.740 0.089 0.000 1.989 32 C HN 0.506 nan 8.230 nan 0.000 0.491 33 D N 0.958 121.384 120.400 0.042 0.000 2.149 33 D HA -0.074 4.563 4.640 -0.005 0.000 0.198 33 D C 2.223 178.537 176.300 0.024 0.000 0.990 33 D CA 1.662 55.679 54.000 0.029 0.000 0.839 33 D CB -0.322 40.493 40.800 0.025 0.000 0.948 33 D HN 0.517 nan 8.370 nan 0.000 0.460 34 A N -0.153 122.683 122.820 0.027 0.000 1.970 34 A HA 0.013 4.330 4.320 -0.005 0.000 0.216 34 A C 2.205 179.800 177.584 0.018 0.000 1.170 34 A CA 0.460 52.509 52.037 0.020 0.000 0.645 34 A CB -0.483 18.529 19.000 0.021 0.000 0.816 34 A HN 0.184 nan 8.150 nan 0.000 0.447 35 L N -0.932 120.303 121.223 0.021 0.000 2.056 35 L HA -0.140 4.197 4.340 -0.005 0.000 0.207 35 L C 2.481 179.359 176.870 0.013 0.000 1.078 35 L CA 1.000 55.850 54.840 0.017 0.000 0.749 35 L CB -0.457 41.614 42.059 0.020 0.000 0.901 35 L HN 0.450 nan 8.230 nan 0.000 0.433 36 L N 0.015 121.247 121.223 0.015 0.000 2.156 36 L HA -0.180 4.157 4.340 -0.005 0.000 0.208 36 L C 1.889 178.765 176.870 0.009 0.000 1.095 36 L CA 1.802 56.648 54.840 0.011 0.000 0.770 36 L CB -0.573 41.495 42.059 0.014 0.000 0.914 36 L HN 0.180 nan 8.230 nan 0.000 0.439 37 D N -0.981 119.425 120.400 0.011 0.000 2.117 37 D HA -0.134 4.503 4.640 -0.005 0.000 0.197 37 D C 2.185 178.490 176.300 0.008 0.000 0.987 37 D CA 1.400 55.406 54.000 0.009 0.000 0.829 37 D CB -0.292 40.514 40.800 0.010 0.000 0.961 37 D HN 0.416 nan 8.370 nan 0.000 0.460 38 G N 0.163 108.967 108.800 0.008 0.000 2.446 38 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.217 38 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.217 38 G C 1.704 176.607 174.900 0.005 0.000 1.168 38 G CA 1.194 46.298 45.100 0.006 0.000 0.771 38 G HN 0.413 nan 8.290 nan 0.000 0.551 39 A N 0.891 123.714 122.820 0.005 0.000 1.865 39 A HA -0.059 4.258 4.320 -0.005 0.000 0.217 39 A C 2.438 180.024 177.584 0.003 0.000 1.191 39 A CA 1.774 53.813 52.037 0.003 0.000 0.623 39 A CB -0.444 18.556 19.000 0.000 0.000 0.826 39 A HN 0.361 nan 8.150 nan 0.000 0.444 40 R N -0.532 119.970 120.500 0.004 0.000 2.189 40 R HA -0.056 4.281 4.340 -0.005 0.000 0.223 40 R C 2.114 178.417 176.300 0.006 0.000 1.092 40 R CA 1.371 57.474 56.100 0.005 0.000 0.989 40 R CB -0.159 30.145 30.300 0.006 0.000 0.876 40 R HN 0.525 nan 8.270 nan 0.000 0.457 41 K N 0.021 120.424 120.400 0.006 0.000 2.021 41 K HA -0.031 4.285 4.320 -0.005 0.000 0.205 41 K C 2.030 178.633 176.600 0.005 0.000 1.047 41 K CA 0.997 57.287 56.287 0.005 0.000 0.943 41 K CB -0.023 32.480 32.500 0.005 0.000 0.725 41 K HN -0.060 nan 8.250 nan 0.000 0.439 42 V N 1.745 121.662 119.914 0.005 0.000 2.282 42 V HA -0.319 3.798 4.120 -0.005 0.000 0.249 42 V C 2.357 178.454 176.094 0.006 0.000 1.057 42 V CA 2.185 64.488 62.300 0.005 0.000 1.032 42 V CB -0.754 31.072 31.823 0.004 0.000 0.645 42 V HN 0.394 nan 8.190 nan 0.000 0.447 43 A N -0.060 122.763 122.820 0.007 0.000 1.865 43 A HA -0.180 4.137 4.320 -0.005 0.000 0.217 43 A C 2.454 180.044 177.584 0.009 0.000 1.191 43 A CA 2.399 54.441 52.037 0.009 0.000 0.623 43 A CB -0.966 18.040 19.000 0.010 0.000 0.826 43 A HN 0.612 nan 8.150 nan 0.000 0.444 44 A N -0.656 122.169 122.820 0.008 0.000 1.908 44 A HA 0.078 4.394 4.320 -0.005 0.000 0.218 44 A C 2.380 179.968 177.584 0.006 0.000 1.181 44 A CA 1.996 54.038 52.037 0.008 0.000 0.627 44 A CB -1.379 17.626 19.000 0.007 0.000 0.818 44 A HN 0.852 nan 8.150 nan 0.000 0.445 45 G N -1.776 107.027 108.800 0.005 0.000 2.534 45 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.217 45 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.217 45 G C 1.070 175.973 174.900 0.004 0.000 1.128 45 G CA 1.205 46.308 45.100 0.004 0.000 0.784 45 G HN 0.535 nan 8.290 nan 0.000 0.542 46 C N 0.306 119.609 119.300 0.005 0.000 2.754 46 C HA 0.563 5.020 4.460 -0.005 0.000 0.276 46 C C 2.033 177.027 174.990 0.006 0.000 1.264 46 C CA -0.092 58.929 59.018 0.005 0.000 1.700 46 C CB -0.805 26.938 27.740 0.006 0.000 1.885 46 C HN 0.724 nan 8.230 nan 0.000 0.607 47 G N 0.649 109.453 108.800 0.006 0.000 2.176 47 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.232 47 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.232 47 G C -0.084 174.821 174.900 0.009 0.000 0.986 47 G CA -0.371 44.733 45.100 0.006 0.000 0.643 47 G HN 0.480 nan 8.290 nan 0.000 0.522 48 L N 1.364 122.593 121.223 0.011 0.000 2.283 48 L HA 0.446 4.782 4.340 -0.005 0.000 0.281 48 L C 0.110 176.989 176.870 0.015 0.000 1.033 48 L CA -0.755 54.094 54.840 0.016 0.000 0.848 48 L CB 1.264 43.335 42.059 0.021 0.000 1.226 48 L HN -0.069 nan 8.230 nan 0.000 0.429 49 D N 0.376 120.785 120.400 0.015 0.000 2.366 49 D HA 0.019 4.656 4.640 -0.005 0.000 0.205 49 D C 0.308 176.618 176.300 0.016 0.000 1.022 49 D CA 0.851 54.859 54.000 0.014 0.000 0.868 49 D CB 0.799 41.606 40.800 0.011 0.000 0.953 49 D HN 0.430 nan 8.370 nan 0.000 0.514 50 D N 1.197 121.610 120.400 0.022 0.000 2.945 50 D HA 0.126 4.763 4.640 -0.005 0.000 0.369 50 D C -2.306 174.018 176.300 0.039 0.000 1.294 50 D CA -1.009 53.007 54.000 0.027 0.000 0.778 50 D CB 1.603 42.419 40.800 0.026 0.000 1.188 50 D HN 0.049 nan 8.370 nan 0.000 0.479 51 P HA 0.017 nan 4.420 nan 0.000 0.267 51 P C 0.064 177.383 177.300 0.033 0.000 1.200 51 P CA 0.056 63.180 63.100 0.039 0.000 0.772 51 P CB 0.632 32.340 31.700 0.014 0.000 0.855 52 T N 1.571 116.149 114.554 0.040 0.000 2.853 52 T HA 0.247 4.594 4.350 -0.005 0.000 0.298 52 T C 0.159 174.825 174.700 -0.057 0.000 0.978 52 T CA -0.030 62.073 62.100 0.005 0.000 1.152 52 T CB 0.096 68.949 68.868 -0.024 0.000 0.914 52 T HN 0.126 nan 8.240 nan 0.000 0.539 53 V N 4.865 124.763 119.914 -0.027 0.000 2.483 53 V HA 0.461 4.578 4.120 -0.005 0.000 0.297 53 V C -0.236 175.847 176.094 -0.018 0.000 1.027 53 V CA -0.770 61.514 62.300 -0.028 0.000 0.855 53 V CB 1.835 33.652 31.823 -0.010 0.000 0.995 53 V HN 0.693 nan 8.190 nan 0.000 0.424 54 V N 5.125 125.024 119.914 -0.024 0.000 2.680 54 V HA 0.665 4.782 4.120 -0.005 0.000 0.309 54 V C -0.309 175.784 176.094 -0.001 0.000 1.052 54 V CA -0.984 61.310 62.300 -0.010 0.000 0.908 54 V CB 2.266 34.081 31.823 -0.014 0.000 1.001 54 V HN 0.720 nan 8.190 nan 0.000 0.431 55 R N 2.688 123.193 120.500 0.009 0.000 2.346 55 R HA 0.725 5.062 4.340 -0.005 0.000 0.311 55 R C -0.463 175.852 176.300 0.026 0.000 0.983 55 R CA -0.482 55.630 56.100 0.020 0.000 0.880 55 R CB 1.554 31.867 30.300 0.023 0.000 1.100 55 R HN 0.715 nan 8.270 nan 0.000 0.453 56 V N 0.532 120.467 119.914 0.036 0.000 3.113 56 V HA 0.412 4.529 4.120 -0.005 0.000 0.316 56 V C 0.838 176.979 176.094 0.077 0.000 1.125 56 V CA -0.968 61.359 62.300 0.046 0.000 1.026 56 V CB 1.764 33.607 31.823 0.034 0.000 1.080 56 V HN 0.556 nan 8.190 nan 0.000 0.444 57 L N 1.949 123.229 121.223 0.095 0.000 2.049 57 L HA 0.625 4.962 4.340 -0.005 0.000 0.203 57 L C 0.878 177.905 176.870 0.263 0.000 1.074 57 L CA 2.173 57.108 54.840 0.157 0.000 0.749 57 L CB -0.955 41.191 42.059 0.145 0.000 0.907 57 L HN 1.050 nan 8.230 nan 0.000 0.439 58 G N -2.814 106.086 108.800 0.167 0.000 2.714 58 G HA2 0.512 4.469 3.960 -0.005 0.000 0.292 58 G HA3 0.512 4.469 3.960 -0.005 0.000 0.292 58 G C 0.322 175.208 174.900 -0.024 0.000 1.308 58 G CA -0.167 44.969 45.100 0.061 0.000 0.964 58 G HN 0.369 nan 8.290 nan 0.000 0.484 59 A N -0.312 122.447 122.820 -0.102 0.000 2.015 59 A HA 0.074 4.390 4.320 -0.005 0.000 0.219 59 A C 2.105 179.636 177.584 -0.087 0.000 1.163 59 A CA 0.872 52.859 52.037 -0.084 0.000 0.646 59 A CB -0.392 18.540 19.000 -0.114 0.000 0.806 59 A HN 0.555 nan 8.150 nan 0.000 0.448 60 I N -0.510 119.996 120.570 -0.106 0.000 2.756 60 I HA -0.182 3.985 4.170 -0.005 0.000 0.262 60 I C 1.830 177.922 176.117 -0.041 0.000 1.225 60 I CA 1.203 62.456 61.300 -0.077 0.000 1.472 60 I CB -0.244 37.709 38.000 -0.078 0.000 1.094 60 I HN 0.325 nan 8.210 nan 0.000 0.454 61 E N 0.586 120.770 120.200 -0.026 0.000 2.435 61 E HA -0.004 4.343 4.350 -0.005 0.000 0.195 61 E C 2.040 178.635 176.600 -0.009 0.000 1.029 61 E CA 0.351 56.747 56.400 -0.006 0.000 0.865 61 E CB 0.050 29.757 29.700 0.013 0.000 0.833 61 E HN 0.424 nan 8.360 nan 0.000 0.510 62 I N 1.123 121.683 120.570 -0.017 0.000 2.142 62 I HA -0.209 3.958 4.170 -0.005 0.000 0.240 62 I C -0.812 175.294 176.117 -0.018 0.000 1.078 62 I CA 1.187 62.477 61.300 -0.017 0.000 1.343 62 I CB -1.059 36.927 38.000 -0.023 0.000 1.046 62 I HN 0.114 nan 8.210 nan 0.000 0.405 63 P HA -0.174 nan 4.420 nan 0.000 0.215 63 P C 1.951 179.244 177.300 -0.012 0.000 1.153 63 P CA 1.194 64.283 63.100 -0.019 0.000 0.853 63 P CB 0.037 31.723 31.700 -0.023 0.000 0.788 64 V N -0.648 119.261 119.914 -0.009 0.000 2.626 64 V HA -0.147 3.969 4.120 -0.005 0.000 0.252 64 V C 2.033 178.126 176.094 -0.001 0.000 1.067 64 V CA 1.576 63.874 62.300 -0.003 0.000 1.081 64 V CB -0.697 31.126 31.823 -0.001 0.000 0.686 64 V HN -0.094 nan 8.190 nan 0.000 0.468 65 V N 0.243 120.156 119.914 -0.003 0.000 2.407 65 V HA -0.086 4.031 4.120 -0.005 0.000 0.245 65 V C 2.777 178.865 176.094 -0.009 0.000 1.041 65 V CA 1.660 63.958 62.300 -0.003 0.000 1.040 65 V CB -1.073 30.747 31.823 -0.004 0.000 0.671 65 V HN 0.590 nan 8.190 nan 0.000 0.455 66 A N -0.426 122.385 122.820 -0.014 0.000 1.917 66 A HA -0.358 3.959 4.320 -0.005 0.000 0.219 66 A C 2.266 179.848 177.584 -0.005 0.000 1.182 66 A CA 2.422 54.449 52.037 -0.018 0.000 0.633 66 A CB -0.627 18.361 19.000 -0.019 0.000 0.819 66 A HN 0.611 nan 8.150 nan 0.000 0.448 67 Q N -0.896 118.903 119.800 -0.000 0.000 2.084 67 Q HA -0.267 4.069 4.340 -0.005 0.000 0.202 67 Q C 2.039 178.050 176.000 0.017 0.000 0.978 67 Q CA 1.992 57.799 55.803 0.007 0.000 0.844 67 Q CB -0.156 28.585 28.738 0.005 0.000 0.898 67 Q HN 0.646 nan 8.270 nan 0.000 0.426 68 E N 0.517 120.727 120.200 0.016 0.000 2.077 68 E HA -0.152 4.195 4.350 -0.005 0.000 0.193 68 E C 1.943 178.572 176.600 0.049 0.000 0.989 68 E CA 1.218 57.635 56.400 0.027 0.000 0.800 68 E CB -0.327 29.386 29.700 0.022 0.000 0.746 68 E HN 0.465 nan 8.360 nan 0.000 0.452 69 L N -0.318 120.926 121.223 0.035 0.000 2.191 69 L HA -0.075 4.262 4.340 -0.005 0.000 0.212 69 L C 2.303 179.252 176.870 0.132 0.000 1.103 69 L CA 0.969 55.841 54.840 0.053 0.000 0.769 69 L CB -0.433 41.578 42.059 -0.081 0.000 0.908 69 L HN 0.169 nan 8.230 nan 0.000 0.438 70 A N -0.064 122.801 122.820 0.075 0.000 2.168 70 A HA -0.092 4.225 4.320 -0.005 0.000 0.215 70 A C 2.260 179.889 177.584 0.076 0.000 1.152 70 A CA 0.686 52.769 52.037 0.078 0.000 0.716 70 A CB -0.352 18.672 19.000 0.039 0.000 0.794 70 A HN 0.334 nan 8.150 nan 0.000 0.465 71 R N -0.702 119.840 120.500 0.070 0.000 2.235 71 R HA 0.040 4.377 4.340 -0.005 0.000 0.213 71 R C 1.286 177.605 176.300 0.031 0.000 1.059 71 R CA 1.163 57.289 56.100 0.044 0.000 0.997 71 R CB -0.145 30.175 30.300 0.034 0.000 0.884 71 R HN 0.615 nan 8.270 nan 0.000 0.462 72 N N -0.464 118.269 118.700 0.056 0.000 2.160 72 N HA 0.035 4.771 4.740 -0.005 0.000 0.226 72 N C -1.021 174.313 175.510 -0.294 0.000 1.256 72 N CA -0.043 52.958 53.050 -0.081 0.000 0.890 72 N CB 0.611 39.052 38.487 -0.076 0.000 1.116 72 N HN 0.109 nan 8.380 nan 0.000 0.517 73 H N -1.017 118.056 119.070 0.004 0.000 2.930 73 H HA 0.227 4.780 4.556 -0.005 0.000 0.371 73 H C -0.382 174.949 175.328 0.005 0.000 1.169 73 H CA -0.641 55.410 56.048 0.005 0.000 1.157 73 H CB 1.629 31.393 29.762 0.004 0.000 1.789 73 H HN -0.063 nan 8.280 nan 0.000 0.547 74 D N 0.786 121.257 120.400 0.119 0.000 2.277 74 D HA 0.201 4.838 4.640 -0.005 0.000 0.208 74 D C 0.136 176.477 176.300 0.069 0.000 0.962 74 D CA 0.889 54.932 54.000 0.072 0.000 0.865 74 D CB 0.517 41.347 40.800 0.050 0.000 0.939 74 D HN 0.500 nan 8.370 nan 0.000 0.510 75 A N -0.134 122.737 122.820 0.085 0.000 2.589 75 A HA 0.548 4.865 4.320 -0.005 0.000 0.296 75 A C -1.358 176.237 177.584 0.018 0.000 1.062 75 A CA -0.613 51.450 52.037 0.044 0.000 0.686 75 A CB 1.598 20.617 19.000 0.031 0.000 1.282 75 A HN -0.111 nan 8.150 nan 0.000 0.404 76 V N 1.314 121.225 119.914 -0.005 0.000 2.656 76 V HA 0.601 4.718 4.120 -0.005 0.000 0.307 76 V C -0.534 175.543 176.094 -0.029 0.000 1.051 76 V CA -0.669 61.607 62.300 -0.039 0.000 0.893 76 V CB 1.794 33.593 31.823 -0.039 0.000 0.999 76 V HN 0.758 nan 8.190 nan 0.000 0.426 77 V N 3.466 123.358 119.914 -0.037 0.000 2.357 77 V HA 0.724 4.841 4.120 -0.005 0.000 0.284 77 V C 0.423 176.500 176.094 -0.027 0.000 1.018 77 V CA -0.503 61.782 62.300 -0.025 0.000 0.841 77 V CB 1.583 33.394 31.823 -0.020 0.000 0.991 77 V HN 1.003 nan 8.190 nan 0.000 0.437 78 A N 7.050 129.857 122.820 -0.021 0.000 2.253 78 A HA 0.811 5.127 4.320 -0.005 0.000 0.316 78 A C -0.593 176.983 177.584 -0.013 0.000 1.327 78 A CA -0.333 51.692 52.037 -0.020 0.000 0.917 78 A CB 0.182 19.168 19.000 -0.023 0.000 1.162 78 A HN 0.807 nan 8.150 nan 0.000 0.535 79 L N 2.446 123.665 121.223 -0.006 0.000 2.334 79 L HA 0.894 5.231 4.340 -0.005 0.000 0.273 79 L C 0.681 177.561 176.870 0.016 0.000 1.013 79 L CA -0.355 54.487 54.840 0.004 0.000 0.816 79 L CB 2.247 44.311 42.059 0.009 0.000 1.278 79 L HN 0.938 nan 8.230 nan 0.000 0.431 80 G N 0.991 109.805 108.800 0.024 0.000 2.315 80 G HA2 0.465 4.422 3.960 -0.005 0.000 0.294 80 G HA3 0.465 4.422 3.960 -0.005 0.000 0.294 80 G C -2.067 172.859 174.900 0.044 0.000 1.300 80 G CA -0.523 44.605 45.100 0.046 0.000 0.843 80 G HN 0.369 nan 8.290 nan 0.000 0.527 81 V N -0.322 119.638 119.914 0.078 0.000 2.653 81 V HA 0.561 4.678 4.120 -0.005 0.000 0.298 81 V C -0.577 175.583 176.094 0.110 0.000 1.097 81 V CA -0.686 61.655 62.300 0.068 0.000 0.908 81 V CB 1.403 33.266 31.823 0.066 0.000 1.024 81 V HN 0.926 nan 8.190 nan 0.000 0.435 82 V N 6.016 125.955 119.914 0.041 0.000 2.409 82 V HA 0.596 4.712 4.120 -0.005 0.000 0.291 82 V C -0.339 175.884 176.094 0.216 0.000 1.020 82 V CA -0.378 61.958 62.300 0.060 0.000 0.848 82 V CB 1.905 33.634 31.823 -0.157 0.000 0.990 82 V HN 0.746 nan 8.190 nan 0.000 0.430 83 I N 4.342 125.074 120.570 0.271 0.000 2.436 83 I HA 0.493 4.660 4.170 -0.005 0.000 0.289 83 I C 0.397 176.660 176.117 0.243 0.000 1.010 83 I CA -0.642 60.785 61.300 0.211 0.000 1.098 83 I CB 1.701 39.707 38.000 0.010 0.000 1.266 83 I HN 0.551 nan 8.210 nan 0.000 0.434 84 R N 3.885 124.318 120.500 -0.112 0.000 2.570 84 R HA 0.268 4.604 4.340 -0.005 0.000 0.277 84 R C 0.204 176.464 176.300 -0.066 0.000 1.039 84 R CA 0.297 56.181 56.100 -0.360 0.000 1.065 84 R CB 0.687 30.380 30.300 -1.012 0.000 0.964 84 R HN 0.905 nan 8.270 nan 0.000 0.428 85 G N 1.314 110.138 108.800 0.039 0.000 2.890 85 G HA2 0.040 3.997 3.960 -0.005 0.000 0.189 85 G HA3 0.040 3.997 3.960 -0.005 0.000 0.189 85 G C 0.017 174.939 174.900 0.036 0.000 1.342 85 G CA -0.286 44.860 45.100 0.076 0.000 1.026 85 G HN 0.559 nan 8.290 nan 0.000 0.579 86 Q N -0.425 119.411 119.800 0.060 0.000 2.269 86 Q HA 0.073 4.409 4.340 -0.005 0.000 0.201 86 Q C 1.673 177.708 176.000 0.057 0.000 0.946 86 Q CA 0.886 56.716 55.803 0.044 0.000 0.877 86 Q CB -0.319 28.446 28.738 0.045 0.000 0.963 86 Q HN 0.634 nan 8.270 nan 0.000 0.472 87 T N -2.171 112.439 114.554 0.094 0.000 2.897 87 T HA 0.378 4.725 4.350 -0.005 0.000 0.278 87 T C -1.980 172.806 174.700 0.143 0.000 0.981 87 T CA -1.796 60.375 62.100 0.118 0.000 0.973 87 T CB 1.270 70.224 68.868 0.143 0.000 1.092 87 T HN -0.213 nan 8.240 nan 0.000 0.543 88 P HA 0.034 nan 4.420 nan 0.000 0.239 88 P C 1.072 178.509 177.300 0.228 0.000 1.184 88 P CA 0.418 63.626 63.100 0.180 0.000 0.760 88 P CB -0.255 31.590 31.700 0.241 0.000 0.884 89 H N -1.364 117.817 119.070 0.185 0.000 2.491 89 H HA -0.131 4.421 4.556 -0.006 0.000 0.290 89 H C 1.645 177.052 175.328 0.132 0.000 1.050 89 H CA 0.744 56.911 56.048 0.199 0.000 1.309 89 H CB -0.228 29.616 29.762 0.137 0.000 1.392 89 H HN 0.116 nan 8.280 nan 0.000 0.554 90 F N 2.101 121.981 119.950 -0.117 0.000 2.091 90 F HA -0.262 4.263 4.527 -0.003 0.000 0.299 90 F C 2.108 177.744 175.800 -0.273 0.000 1.103 90 F CA 2.026 59.916 58.000 -0.183 0.000 1.228 90 F CB -0.305 38.637 39.000 -0.097 0.000 0.984 90 F HN 0.132 nan 8.300 nan 0.000 0.477 91 D N -0.683 119.614 120.400 -0.170 0.000 2.123 91 D HA -0.228 4.409 4.640 -0.005 0.000 0.196 91 D C 2.139 178.032 176.300 -0.678 0.000 0.992 91 D CA 1.835 55.569 54.000 -0.444 0.000 0.833 91 D CB -0.631 39.852 40.800 -0.528 0.000 0.954 91 D HN 0.387 nan 8.370 nan 0.000 0.455 92 Y N 0.971 121.155 120.300 -0.193 0.000 2.263 92 Y HA -0.100 4.448 4.550 -0.003 0.000 0.292 92 Y C 2.623 178.349 175.900 -0.290 0.000 1.130 92 Y CA 0.103 58.080 58.100 -0.205 0.000 1.179 92 Y CB -0.887 37.494 38.460 -0.132 0.000 0.998 92 Y HN -0.191 nan 8.280 nan 0.000 0.532 93 V N -1.231 118.465 119.914 -0.364 0.000 2.287 93 V HA -0.347 3.770 4.120 -0.005 0.000 0.248 93 V C 2.382 178.278 176.094 -0.330 0.000 1.053 93 V CA 1.831 63.915 62.300 -0.361 0.000 1.027 93 V CB -0.955 30.593 31.823 -0.458 0.000 0.646 93 V HN 0.549 nan 8.190 nan 0.000 0.447 94 C N -0.196 118.832 119.300 -0.455 0.000 2.429 94 C HA -0.158 4.299 4.460 -0.005 0.000 0.277 94 C C 2.525 177.367 174.990 -0.246 0.000 1.262 94 C CA 0.932 59.705 59.018 -0.408 0.000 1.733 94 C CB -1.093 26.292 27.740 -0.592 0.000 2.010 94 C HN 0.608 nan 8.230 nan 0.000 0.483 95 D N 0.864 121.135 120.400 -0.214 0.000 2.092 95 D HA -0.094 4.543 4.640 -0.005 0.000 0.193 95 D C 2.316 178.568 176.300 -0.080 0.000 0.994 95 D CA 1.835 55.766 54.000 -0.116 0.000 0.828 95 D CB -0.591 40.175 40.800 -0.057 0.000 0.963 95 D HN 0.475 nan 8.370 nan 0.000 0.450 96 A N 0.589 123.364 122.820 -0.076 0.000 1.865 96 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 96 A C 2.584 180.126 177.584 -0.070 0.000 1.191 96 A CA 1.694 53.696 52.037 -0.058 0.000 0.623 96 A CB -1.008 17.960 19.000 -0.052 0.000 0.826 96 A HN 0.137 nan 8.150 nan 0.000 0.444 97 V N -0.157 119.697 119.914 -0.100 0.000 2.250 97 V HA -0.323 3.794 4.120 -0.005 0.000 0.250 97 V C 2.789 178.838 176.094 -0.075 0.000 1.060 97 V CA 2.751 64.995 62.300 -0.093 0.000 1.030 97 V CB -1.359 30.390 31.823 -0.123 0.000 0.643 97 V HN 0.666 nan 8.190 nan 0.000 0.445 98 T N -0.703 113.800 114.554 -0.086 0.000 2.622 98 T HA -0.308 4.039 4.350 -0.005 0.000 0.266 98 T C 1.906 176.578 174.700 -0.046 0.000 1.047 98 T CA 2.064 64.124 62.100 -0.066 0.000 1.159 98 T CB -0.366 68.459 68.868 -0.072 0.000 0.863 98 T HN 0.564 nan 8.240 nan 0.000 0.422 99 Q N 0.154 119.929 119.800 -0.042 0.000 2.181 99 Q HA -0.059 4.277 4.340 -0.005 0.000 0.205 99 Q C 2.605 178.590 176.000 -0.025 0.000 0.980 99 Q CA 1.424 57.210 55.803 -0.028 0.000 0.862 99 Q CB -0.432 28.293 28.738 -0.021 0.000 0.905 99 Q HN 0.618 nan 8.270 nan 0.000 0.429 100 G N 0.538 109.321 108.800 -0.030 0.000 2.425 100 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.213 100 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.213 100 G C 1.342 176.228 174.900 -0.022 0.000 1.201 100 G CA 0.268 45.354 45.100 -0.025 0.000 0.799 100 G HN 0.175 nan 8.290 nan 0.000 0.534 101 L N 0.743 121.950 121.223 -0.027 0.000 2.127 101 L HA -0.121 4.215 4.340 -0.005 0.000 0.211 101 L C 3.112 179.971 176.870 -0.018 0.000 1.089 101 L CA 1.522 56.348 54.840 -0.023 0.000 0.757 101 L CB -0.821 41.221 42.059 -0.028 0.000 0.899 101 L HN 0.201 nan 8.230 nan 0.000 0.434 102 T N -1.122 113.420 114.554 -0.020 0.000 2.777 102 T HA -0.169 4.178 4.350 -0.005 0.000 0.266 102 T C 2.099 176.792 174.700 -0.011 0.000 1.040 102 T CA 0.909 62.999 62.100 -0.015 0.000 1.141 102 T CB -0.156 68.701 68.868 -0.017 0.000 0.868 102 T HN 0.224 nan 8.240 nan 0.000 0.444 103 R N 0.711 121.205 120.500 -0.011 0.000 2.081 103 R HA -0.061 4.275 4.340 -0.005 0.000 0.235 103 R C 2.348 178.645 176.300 -0.006 0.000 1.131 103 R CA 1.105 57.201 56.100 -0.008 0.000 0.960 103 R CB -0.668 29.627 30.300 -0.008 0.000 0.856 103 R HN 0.273 nan 8.270 nan 0.000 0.436 104 V N 1.059 120.968 119.914 -0.007 0.000 2.343 104 V HA -0.255 3.862 4.120 -0.005 0.000 0.247 104 V C 2.475 178.569 176.094 -0.001 0.000 1.051 104 V CA 2.124 64.422 62.300 -0.004 0.000 1.036 104 V CB -0.528 31.291 31.823 -0.006 0.000 0.654 104 V HN 0.529 nan 8.190 nan 0.000 0.451 105 S N -0.044 115.655 115.700 -0.003 0.000 2.382 105 S HA -0.126 4.341 4.470 -0.005 0.000 0.228 105 S C 1.920 176.521 174.600 0.002 0.000 1.027 105 S CA 1.549 59.749 58.200 0.000 0.000 0.991 105 S CB -0.498 62.701 63.200 -0.002 0.000 0.823 105 S HN 0.521 nan 8.310 nan 0.000 0.469 106 L N 0.962 122.185 121.223 -0.000 0.000 2.168 106 L HA 0.058 4.395 4.340 -0.005 0.000 0.203 106 L C 2.328 179.199 176.870 0.001 0.000 1.078 106 L CA 0.940 55.780 54.840 0.000 0.000 0.780 106 L CB -0.650 41.408 42.059 -0.002 0.000 0.939 106 L HN 0.163 nan 8.230 nan 0.000 0.451 107 D N 0.215 120.616 120.400 0.001 0.000 2.149 107 D HA -0.205 4.432 4.640 -0.005 0.000 0.194 107 D C 2.227 178.529 176.300 0.004 0.000 1.001 107 D CA 1.964 55.965 54.000 0.002 0.000 0.849 107 D CB -0.007 40.794 40.800 0.002 0.000 0.939 107 D HN 0.328 nan 8.370 nan 0.000 0.449 108 S N -1.723 113.981 115.700 0.006 0.000 2.524 108 S HA 0.144 4.611 4.470 -0.005 0.000 0.215 108 S C 0.706 175.312 174.600 0.011 0.000 0.986 108 S CA 0.302 58.508 58.200 0.010 0.000 0.911 108 S CB 0.420 63.628 63.200 0.014 0.000 0.805 108 S HN -0.027 nan 8.310 nan 0.000 0.501 109 S N 0.969 116.674 115.700 0.008 0.000 3.581 109 S HA -0.119 4.348 4.470 -0.005 0.000 0.354 109 S C -0.093 174.515 174.600 0.012 0.000 1.059 109 S CA 1.055 59.260 58.200 0.008 0.000 1.060 109 S CB -2.112 61.093 63.200 0.007 0.000 0.908 109 S HN 0.814 nan 8.310 nan 0.000 0.475 110 T N 2.264 116.827 114.554 0.014 0.000 2.861 110 T HA 0.533 4.880 4.350 -0.005 0.000 0.287 110 T C -2.848 171.860 174.700 0.014 0.000 1.003 110 T CA -1.484 60.628 62.100 0.019 0.000 0.977 110 T CB 1.952 70.837 68.868 0.027 0.000 0.996 110 T HN -0.183 nan 8.240 nan 0.000 0.448 111 P HA 0.223 nan 4.420 nan 0.000 0.264 111 P C -0.779 176.524 177.300 0.006 0.000 1.193 111 P CA -0.221 62.884 63.100 0.009 0.000 0.763 111 P CB 0.237 31.943 31.700 0.010 0.000 0.810 112 I N 2.113 122.683 120.570 -0.001 0.000 2.466 112 I HA 0.340 4.507 4.170 -0.005 0.000 0.279 112 I C 0.322 176.433 176.117 -0.010 0.000 1.033 112 I CA -1.171 60.125 61.300 -0.007 0.000 1.123 112 I CB 0.954 38.948 38.000 -0.009 0.000 1.237 112 I HN 0.263 nan 8.210 nan 0.000 0.460 113 A N 5.435 128.249 122.820 -0.010 0.000 2.454 113 A HA 0.195 4.511 4.320 -0.005 0.000 0.260 113 A C 0.475 178.050 177.584 -0.014 0.000 1.106 113 A CA -0.196 51.835 52.037 -0.010 0.000 0.780 113 A CB 0.012 19.008 19.000 -0.007 0.000 1.044 113 A HN 0.697 nan 8.150 nan 0.000 0.498 114 N N 2.856 121.546 118.700 -0.016 0.000 2.555 114 N HA 0.189 4.926 4.740 -0.005 0.000 0.244 114 N C 0.597 176.097 175.510 -0.018 0.000 1.114 114 N CA 0.401 53.439 53.050 -0.021 0.000 0.963 114 N CB 0.716 39.187 38.487 -0.026 0.000 1.276 114 N HN 0.630 nan 8.380 nan 0.000 0.510 115 G N 2.218 111.009 108.800 -0.015 0.000 3.702 115 G HA2 0.189 4.146 3.960 -0.005 0.000 0.288 115 G HA3 0.189 4.146 3.960 -0.005 0.000 0.288 115 G C -0.142 174.752 174.900 -0.010 0.000 1.193 115 G CA -0.222 44.872 45.100 -0.010 0.000 0.952 115 G HN 0.355 nan 8.290 nan 0.000 0.544 116 V N 2.221 122.123 119.914 -0.020 0.000 2.348 116 V HA 0.287 4.403 4.120 -0.005 0.000 0.270 116 V C 0.550 176.630 176.094 -0.024 0.000 1.037 116 V CA -0.823 61.463 62.300 -0.024 0.000 0.872 116 V CB 1.133 32.928 31.823 -0.046 0.000 1.002 116 V HN 0.207 nan 8.190 nan 0.000 0.464 117 L N 4.936 126.153 121.223 -0.009 0.000 2.485 117 L HA 0.328 4.665 4.340 -0.005 0.000 0.275 117 L C 0.660 177.533 176.870 0.006 0.000 1.207 117 L CA 0.321 55.162 54.840 0.001 0.000 0.855 117 L CB 0.759 42.821 42.059 0.004 0.000 1.114 117 L HN 0.822 nan 8.230 nan 0.000 0.485 118 T N -1.341 113.239 114.554 0.043 0.000 2.963 118 T HA 0.485 4.832 4.350 -0.005 0.000 0.328 118 T C -0.247 174.609 174.700 0.259 0.000 1.048 118 T CA -0.789 61.395 62.100 0.140 0.000 1.033 118 T CB 1.141 70.021 68.868 0.019 0.000 1.010 118 T HN 0.681 nan 8.240 nan 0.000 0.469 119 T N 0.393 115.091 114.554 0.240 0.000 2.942 119 T HA 0.500 4.846 4.350 -0.005 0.000 0.289 119 T C 0.788 175.432 174.700 -0.092 0.000 1.044 119 T CA -1.018 61.122 62.100 0.067 0.000 1.023 119 T CB 1.568 70.441 68.868 0.008 0.000 1.123 119 T HN 0.250 nan 8.240 nan 0.000 0.512 120 N N 0.837 119.438 118.700 -0.166 0.000 2.331 120 N HA 0.048 4.785 4.740 -0.005 0.000 0.180 120 N C 0.902 176.322 175.510 -0.151 0.000 1.019 120 N CA 1.201 54.104 53.050 -0.245 0.000 0.881 120 N CB 0.021 38.399 38.487 -0.182 0.000 0.972 120 N HN 0.961 nan 8.380 nan 0.000 0.435 121 T N -3.667 110.835 114.554 -0.087 0.000 2.864 121 T HA 0.280 4.627 4.350 -0.005 0.000 0.299 121 T C 0.658 175.333 174.700 -0.041 0.000 1.166 121 T CA -0.774 61.294 62.100 -0.052 0.000 1.007 121 T CB 2.563 71.407 68.868 -0.039 0.000 1.219 121 T HN -0.151 nan 8.240 nan 0.000 0.506 122 E N 0.299 120.485 120.200 -0.024 0.000 2.110 122 E HA -0.196 4.150 4.350 -0.005 0.000 0.193 122 E C 1.956 178.544 176.600 -0.020 0.000 0.988 122 E CA 1.616 58.001 56.400 -0.026 0.000 0.804 122 E CB 0.032 29.741 29.700 0.014 0.000 0.745 122 E HN 0.845 nan 8.360 nan 0.000 0.458 123 E N 0.556 120.749 120.200 -0.013 0.000 2.118 123 E HA -0.290 4.057 4.350 -0.005 0.000 0.195 123 E C 1.848 178.440 176.600 -0.014 0.000 0.992 123 E CA 1.322 57.716 56.400 -0.010 0.000 0.804 123 E CB -0.280 29.415 29.700 -0.009 0.000 0.741 123 E HN 0.351 nan 8.360 nan 0.000 0.458 124 Q N 0.224 120.012 119.800 -0.020 0.000 2.123 124 Q HA -0.005 4.332 4.340 -0.005 0.000 0.199 124 Q C 2.261 178.251 176.000 -0.017 0.000 0.966 124 Q CA 1.286 57.078 55.803 -0.019 0.000 0.845 124 Q CB -0.053 28.670 28.738 -0.024 0.000 0.907 124 Q HN 0.473 nan 8.270 nan 0.000 0.439 125 A N 0.547 123.351 122.820 -0.027 0.000 1.930 125 A HA -0.103 4.214 4.320 -0.005 0.000 0.217 125 A C 1.963 179.538 177.584 -0.015 0.000 1.175 125 A CA 0.858 52.878 52.037 -0.029 0.000 0.627 125 A CB -0.429 18.531 19.000 -0.066 0.000 0.815 125 A HN 0.276 nan 8.150 nan 0.000 0.443 126 L N -0.907 120.309 121.223 -0.011 0.000 2.156 126 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 126 L C 1.900 178.770 176.870 0.000 0.000 1.095 126 L CA 1.243 56.082 54.840 -0.001 0.000 0.770 126 L CB -0.334 41.726 42.059 0.002 0.000 0.914 126 L HN 0.275 nan 8.230 nan 0.000 0.439 127 D N 0.093 120.491 120.400 -0.003 0.000 2.350 127 D HA -0.097 4.539 4.640 -0.005 0.000 0.216 127 D C 1.478 177.778 176.300 -0.001 0.000 0.968 127 D CA 0.808 54.807 54.000 -0.002 0.000 0.894 127 D CB 0.243 41.040 40.800 -0.004 0.000 0.909 127 D HN 0.130 nan 8.370 nan 0.000 0.520 128 R N -1.097 119.403 120.500 -0.001 0.000 2.596 128 R HA 0.431 4.768 4.340 -0.005 0.000 0.369 128 R C 0.688 176.989 176.300 0.003 0.000 1.042 128 R CA 0.083 56.183 56.100 0.000 0.000 1.120 128 R CB 1.139 31.439 30.300 -0.000 0.000 1.353 128 R HN -0.063 nan 8.270 nan 0.000 0.564 129 A N 0.280 123.103 122.820 0.004 0.000 2.431 129 A HA 0.366 4.683 4.320 -0.005 0.000 0.239 129 A C 1.207 178.796 177.584 0.008 0.000 1.230 129 A CA 0.282 52.323 52.037 0.008 0.000 0.928 129 A CB 0.260 19.267 19.000 0.012 0.000 1.006 129 A HN 0.295 nan 8.150 nan 0.000 0.520 130 G N -0.146 108.658 108.800 0.006 0.000 2.273 130 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.280 130 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.280 130 G C -0.008 174.896 174.900 0.007 0.000 1.047 130 G CA 0.348 45.451 45.100 0.006 0.000 0.869 130 G HN 0.329 nan 8.290 nan 0.000 0.502 131 L N -0.479 120.748 121.223 0.007 0.000 2.474 131 L HA 0.328 4.664 4.340 -0.005 0.000 0.259 131 L C 0.128 177.001 176.870 0.005 0.000 1.232 131 L CA -1.200 53.644 54.840 0.007 0.000 0.821 131 L CB -0.122 41.942 42.059 0.008 0.000 1.108 131 L HN -0.029 nan 8.230 nan 0.000 0.495 132 P HA -0.167 nan 4.420 nan 0.000 0.215 132 P C 1.037 178.339 177.300 0.003 0.000 1.163 132 P CA 1.937 65.040 63.100 0.004 0.000 0.894 132 P CB 0.044 31.746 31.700 0.004 0.000 0.791 133 T N -5.299 109.257 114.554 0.003 0.000 3.122 133 T HA 0.202 4.549 4.350 -0.005 0.000 0.250 133 T C 0.686 175.387 174.700 0.002 0.000 1.067 133 T CA -0.338 61.763 62.100 0.002 0.000 0.966 133 T CB -0.697 68.173 68.868 0.002 0.000 1.002 133 T HN -0.145 nan 8.240 nan 0.000 0.542 134 S N 1.272 116.973 115.700 0.002 0.000 2.563 134 S HA 0.468 4.935 4.470 -0.005 0.000 0.284 134 S C 1.693 176.294 174.600 0.001 0.000 1.331 134 S CA -0.076 58.125 58.200 0.002 0.000 1.047 134 S CB 0.737 63.939 63.200 0.003 0.000 0.859 134 S HN 0.624 nan 8.310 nan 0.000 0.514 135 A N 2.176 124.996 122.820 0.000 0.000 1.968 135 A HA 0.034 4.350 4.320 -0.005 0.000 0.217 135 A C 0.775 178.359 177.584 0.000 0.000 1.169 135 A CA 1.076 53.113 52.037 -0.000 0.000 0.638 135 A CB -0.282 18.717 19.000 -0.001 0.000 0.812 135 A HN 0.903 nan 8.150 nan 0.000 0.446 136 E N -2.172 118.028 120.200 0.001 0.000 2.445 136 E HA 0.477 4.824 4.350 -0.005 0.000 0.279 136 E C -2.050 174.551 176.600 0.002 0.000 1.018 136 E CA -0.905 55.495 56.400 0.001 0.000 0.816 136 E CB 0.850 30.550 29.700 0.000 0.000 1.356 136 E HN -0.089 nan 8.360 nan 0.000 0.462 137 D N 0.480 120.881 120.400 0.002 0.000 2.420 137 D HA 0.210 4.847 4.640 -0.005 0.000 0.255 137 D C -0.061 176.240 176.300 0.003 0.000 1.185 137 D CA -0.443 53.558 54.000 0.003 0.000 0.904 137 D CB 1.202 42.004 40.800 0.004 0.000 1.102 137 D HN 0.454 nan 8.370 nan 0.000 0.534 138 K N 1.333 121.734 120.400 0.003 0.000 2.217 138 K HA -0.000 4.317 4.320 -0.005 0.000 0.202 138 K C 1.806 178.407 176.600 0.001 0.000 1.051 138 K CA 0.695 56.983 56.287 0.001 0.000 0.952 138 K CB 0.223 32.723 32.500 0.001 0.000 0.736 138 K HN 0.436 nan 8.250 nan 0.000 0.453 139 G N 1.799 110.601 108.800 0.003 0.000 2.491 139 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.218 139 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.218 139 G C 1.660 176.561 174.900 0.002 0.000 1.180 139 G CA 1.238 46.340 45.100 0.003 0.000 0.774 139 G HN 0.347 nan 8.290 nan 0.000 0.562 140 A N 0.564 123.386 122.820 0.003 0.000 1.873 140 A HA -0.190 4.126 4.320 -0.005 0.000 0.218 140 A C 2.363 179.948 177.584 0.002 0.000 1.193 140 A CA 2.217 54.256 52.037 0.003 0.000 0.629 140 A CB -0.651 18.351 19.000 0.003 0.000 0.826 140 A HN 0.483 nan 8.150 nan 0.000 0.447 141 Q N -0.794 119.007 119.800 0.001 0.000 2.096 141 Q HA -0.139 4.197 4.340 -0.005 0.000 0.204 141 Q C 2.341 178.341 176.000 -0.000 0.000 0.982 141 Q CA 1.632 57.435 55.803 0.000 0.000 0.850 141 Q CB -0.406 28.332 28.738 -0.000 0.000 0.901 141 Q HN 0.709 nan 8.270 nan 0.000 0.422 142 A N 0.160 122.979 122.820 -0.001 0.000 1.968 142 A HA -0.102 4.214 4.320 -0.005 0.000 0.217 142 A C 2.151 179.733 177.584 -0.002 0.000 1.169 142 A CA 1.467 53.503 52.037 -0.003 0.000 0.638 142 A CB -0.476 18.521 19.000 -0.005 0.000 0.812 142 A HN 0.292 nan 8.150 nan 0.000 0.446 143 T N -0.275 114.278 114.554 -0.001 0.000 2.770 143 T HA -0.096 4.251 4.350 -0.005 0.000 0.263 143 T C 1.909 176.610 174.700 0.002 0.000 1.039 143 T CA 1.502 63.603 62.100 0.000 0.000 1.142 143 T CB -0.471 68.398 68.868 0.001 0.000 0.868 143 T HN 0.129 nan 8.240 nan 0.000 0.435 144 V N 2.050 121.965 119.914 0.002 0.000 2.282 144 V HA -0.241 3.876 4.120 -0.005 0.000 0.249 144 V C 2.934 179.030 176.094 0.003 0.000 1.057 144 V CA 1.880 64.182 62.300 0.003 0.000 1.032 144 V CB -1.306 30.519 31.823 0.003 0.000 0.645 144 V HN 0.551 nan 8.190 nan 0.000 0.447 145 A N -0.152 122.670 122.820 0.002 0.000 1.908 145 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 145 A C 2.431 180.017 177.584 0.004 0.000 1.181 145 A CA 2.317 54.355 52.037 0.002 0.000 0.627 145 A CB -0.826 18.174 19.000 0.000 0.000 0.818 145 A HN 0.603 nan 8.150 nan 0.000 0.445 146 A N -0.357 122.465 122.820 0.003 0.000 1.877 146 A HA -0.027 4.290 4.320 -0.005 0.000 0.216 146 A C 2.193 179.783 177.584 0.010 0.000 1.186 146 A CA 1.504 53.545 52.037 0.006 0.000 0.620 146 A CB -0.604 18.399 19.000 0.004 0.000 0.822 146 A HN 0.467 nan 8.150 nan 0.000 0.443 147 L N -0.955 120.274 121.223 0.010 0.000 2.093 147 L HA -0.158 4.179 4.340 -0.005 0.000 0.208 147 L C 3.068 179.944 176.870 0.011 0.000 1.085 147 L CA 1.020 55.868 54.840 0.013 0.000 0.755 147 L CB -0.519 41.547 42.059 0.011 0.000 0.904 147 L HN 0.456 nan 8.230 nan 0.000 0.435 148 A N -0.558 122.267 122.820 0.009 0.000 1.929 148 A HA -0.146 4.171 4.320 -0.005 0.000 0.216 148 A C 2.301 179.891 177.584 0.010 0.000 1.176 148 A CA 1.991 54.033 52.037 0.008 0.000 0.628 148 A CB -0.702 18.301 19.000 0.006 0.000 0.816 148 A HN 0.360 nan 8.150 nan 0.000 0.444 149 T N 0.136 114.696 114.554 0.010 0.000 2.951 149 T HA 0.097 4.443 4.350 -0.005 0.000 0.268 149 T C 2.091 176.800 174.700 0.016 0.000 1.073 149 T CA 1.144 63.251 62.100 0.012 0.000 1.134 149 T CB -0.233 68.641 68.868 0.009 0.000 0.884 149 T HN 0.549 nan 8.240 nan 0.000 0.479 150 A N 0.901 123.731 122.820 0.017 0.000 1.968 150 A HA 0.166 4.482 4.320 -0.005 0.000 0.217 150 A C 2.197 179.794 177.584 0.022 0.000 1.169 150 A CA 0.851 52.901 52.037 0.022 0.000 0.638 150 A CB -0.548 18.467 19.000 0.025 0.000 0.812 150 A HN 0.450 nan 8.150 nan 0.000 0.446 151 L N -1.324 119.910 121.223 0.018 0.000 2.095 151 L HA -0.086 4.251 4.340 -0.005 0.000 0.204 151 L C 2.763 179.646 176.870 0.022 0.000 1.080 151 L CA 1.449 56.298 54.840 0.016 0.000 0.759 151 L CB -0.761 41.303 42.059 0.009 0.000 0.914 151 L HN 0.290 nan 8.230 nan 0.000 0.439 152 T N 0.602 115.168 114.554 0.020 0.000 2.624 152 T HA -0.247 4.099 4.350 -0.005 0.000 0.268 152 T C 1.927 176.648 174.700 0.034 0.000 1.041 152 T CA 1.633 63.747 62.100 0.025 0.000 1.159 152 T CB -0.345 68.534 68.868 0.018 0.000 0.863 152 T HN 0.170 nan 8.240 nan 0.000 0.434 153 L N 0.088 121.329 121.223 0.030 0.000 2.083 153 L HA -0.083 4.254 4.340 -0.005 0.000 0.209 153 L C 2.964 179.863 176.870 0.049 0.000 1.083 153 L CA 1.292 56.151 54.840 0.032 0.000 0.752 153 L CB -0.448 41.626 42.059 0.025 0.000 0.899 153 L HN 0.167 nan 8.230 nan 0.000 0.433 154 R N -0.007 120.526 120.500 0.054 0.000 2.083 154 R HA -0.250 4.087 4.340 -0.005 0.000 0.237 154 R C 2.239 178.633 176.300 0.157 0.000 1.137 154 R CA 1.982 58.132 56.100 0.083 0.000 0.951 154 R CB -0.204 30.128 30.300 0.053 0.000 0.851 154 R HN 0.320 nan 8.270 nan 0.000 0.434 155 E N 0.705 120.985 120.200 0.133 0.000 2.106 155 E HA -0.134 4.213 4.350 -0.005 0.000 0.192 155 E C 1.922 178.679 176.600 0.261 0.000 0.984 155 E CA 0.880 57.435 56.400 0.260 0.000 0.806 155 E CB -0.078 29.702 29.700 0.133 0.000 0.750 155 E HN 0.260 nan 8.360 nan 0.000 0.458 156 L N 0.149 121.436 121.223 0.107 0.000 2.131 156 L HA -0.077 4.260 4.340 -0.005 0.000 0.210 156 L C 1.697 178.557 176.870 -0.016 0.000 1.092 156 L CA 0.771 55.633 54.840 0.037 0.000 0.759 156 L CB -0.227 41.845 42.059 0.022 0.000 0.903 156 L HN 0.048 nan 8.230 nan 0.000 0.435 157 R N -0.353 120.149 120.500 0.002 0.000 2.571 157 R HA 0.419 4.756 4.340 -0.005 0.000 0.259 157 R C 0.225 176.440 176.300 -0.142 0.000 1.226 157 R CA -0.237 55.842 56.100 -0.035 0.000 1.157 157 R CB 0.276 30.583 30.300 0.011 0.000 1.220 157 R HN 0.060 nan 8.270 nan 0.000 0.605 158 A N 1.365 124.117 122.820 -0.112 0.000 2.491 158 A HA 0.192 4.509 4.320 -0.005 0.000 0.261 158 A C -0.796 176.717 177.584 -0.118 0.000 1.101 158 A CA 0.133 52.073 52.037 -0.162 0.000 0.772 158 A CB -0.540 18.417 19.000 -0.073 0.000 1.043 158 A HN 0.805 nan 8.150 nan 0.000 0.501 159 H N -0.062 119.008 119.070 -0.001 0.000 2.977 159 H HA 0.791 5.344 4.556 -0.006 0.000 0.350 159 H C -0.136 175.191 175.328 -0.001 0.000 1.238 159 H CA -0.347 55.701 56.048 -0.001 0.000 1.124 159 H CB 0.888 30.649 29.762 -0.001 0.000 1.866 159 H HN 0.622 nan 8.280 nan 0.000 0.550 160 S N 0.000 115.800 115.700 0.166 0.000 2.498 160 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 160 S CA 0.000 58.255 58.200 0.092 0.000 1.107 160 S CB 0.000 63.230 63.200 0.050 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517