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 3kgy_1_B DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXSKV FVNISLSLDG FXAPEGXDXA HFSDPTYKNW GAKWGALXAW DATA SEQUENCE ALSQQYLREK LKLGTGGETG PVNDXVRHTF ERTGAHIXGK RXFEGGERGW DATA SEQUENCE PEEAPFHTPV YVLTHERRNP WVRPGGTTFY FVNDGPEQAL ALAREAAGER DATA SEQUENCE DIRISGGANV IQQYLNLGLV DELEIALIPV IFGGGRRLFE NLHEPLPQFR DATA SEQUENCE IDRVLASPTA THLRYVRL 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.446 175.510 -0.107 0.000 1.280 -5 N CA 0.000 53.003 53.050 -0.079 0.000 0.885 -5 N CB 0.000 38.503 38.487 0.026 0.000 1.341 -4 L N 2.964 124.011 121.223 -0.294 0.000 2.265 -4 L HA 0.062 4.404 4.340 0.004 0.000 0.215 -4 L C 0.709 177.422 176.870 -0.263 0.000 1.117 -4 L CA 1.750 56.376 54.840 -0.357 0.000 0.782 -4 L CB -0.639 41.091 42.059 -0.547 0.000 0.914 -4 L HN 0.603 nan 8.230 nan 0.000 0.441 -3 Y N -3.649 116.708 120.300 0.095 0.000 2.485 -3 Y HA 0.061 4.614 4.550 0.005 0.000 0.260 -3 Y C 1.815 177.787 175.900 0.120 0.000 1.173 -3 Y CA -1.098 57.053 58.100 0.085 0.000 1.252 -3 Y CB -1.000 37.491 38.460 0.053 0.000 1.123 -3 Y HN 0.023 nan 8.280 nan 0.000 0.524 -2 F N 1.867 121.873 119.950 0.094 0.000 2.106 -2 F HA -0.374 4.157 4.527 0.008 0.000 0.299 -2 F C 1.971 177.812 175.800 0.068 0.000 1.082 -2 F CA 2.095 60.136 58.000 0.068 0.000 1.244 -2 F CB -0.214 38.805 39.000 0.032 0.000 0.997 -2 F HN 0.150 nan 8.300 nan 0.000 0.486 -1 Q N 0.046 119.872 119.800 0.044 0.000 2.291 -1 Q HA 0.031 4.373 4.340 0.004 0.000 0.205 -1 Q C 1.452 177.397 176.000 -0.091 0.000 0.970 -1 Q CA 0.600 56.351 55.803 -0.086 0.000 0.876 -1 Q CB -0.494 28.266 28.738 0.037 0.000 0.935 -1 Q HN 0.504 nan 8.270 nan 0.000 0.455 3 K N 1.596 121.960 120.400 -0.060 0.000 2.174 3 K HA 0.515 4.838 4.320 0.004 0.000 0.275 3 K C -0.446 176.231 176.600 0.127 0.000 1.015 3 K CA -0.590 55.702 56.287 0.008 0.000 0.933 3 K CB 1.088 33.587 32.500 -0.002 0.000 1.025 3 K HN 0.454 nan 8.250 nan 0.000 0.463 4 V N 5.079 125.079 119.914 0.142 0.000 2.348 4 V HA 0.344 4.467 4.120 0.004 0.000 0.270 4 V C -0.336 175.878 176.094 0.200 0.000 1.037 4 V CA -0.658 61.700 62.300 0.096 0.000 0.872 4 V CB -0.482 31.362 31.823 0.034 0.000 1.002 4 V HN 0.633 nan 8.190 nan 0.000 0.464 5 F N 4.201 124.147 119.950 -0.006 0.000 2.577 5 F HA 0.927 5.457 4.527 0.004 0.000 0.318 5 F C -0.883 174.934 175.800 0.028 0.000 1.065 5 F CA -1.358 56.663 58.000 0.035 0.000 0.929 5 F CB 1.669 40.690 39.000 0.036 0.000 1.237 5 F HN 0.140 nan 8.300 nan 0.000 0.468 6 V N 2.861 122.845 119.914 0.116 0.000 2.513 6 V HA 0.448 4.571 4.120 0.004 0.000 0.299 6 V C -0.948 175.276 176.094 0.217 0.000 1.035 6 V CA -0.676 61.649 62.300 0.041 0.000 0.889 6 V CB 1.537 33.400 31.823 0.068 0.000 0.988 6 V HN 0.875 nan 8.190 nan 0.000 0.440 7 N N 4.520 123.342 118.700 0.204 0.000 2.558 7 N HA 0.526 5.268 4.740 0.004 0.000 0.285 7 N C -1.400 174.267 175.510 0.261 0.000 1.112 7 N CA -0.214 53.017 53.050 0.302 0.000 0.857 7 N CB 1.890 40.647 38.487 0.451 0.000 1.376 7 N HN 0.687 nan 8.380 nan 0.000 0.526 8 I N -0.802 119.912 120.570 0.241 0.000 3.074 8 I HA 0.606 4.779 4.170 0.004 0.000 0.310 8 I C -0.442 175.831 176.117 0.260 0.000 1.153 8 I CA -0.744 60.698 61.300 0.237 0.000 0.993 8 I CB 1.857 39.959 38.000 0.169 0.000 1.237 8 I HN 0.099 nan 8.210 nan 0.000 0.443 9 S N 2.993 118.856 115.700 0.272 0.000 2.462 9 S HA 0.789 5.261 4.470 0.004 0.000 0.294 9 S C -0.818 173.867 174.600 0.142 0.000 1.144 9 S CA -0.385 57.972 58.200 0.261 0.000 1.088 9 S CB 1.104 64.521 63.200 0.361 0.000 1.009 9 S HN 0.605 nan 8.310 nan 0.000 0.484 10 L N 3.422 124.684 121.223 0.064 0.000 2.385 10 L HA 0.548 4.890 4.340 0.004 0.000 0.273 10 L C 0.274 177.088 176.870 -0.093 0.000 0.990 10 L CA -0.241 54.600 54.840 0.002 0.000 0.821 10 L CB 1.883 43.952 42.059 0.016 0.000 1.279 10 L HN 0.748 nan 8.230 nan 0.000 0.412 11 S N 3.384 118.940 115.700 -0.240 0.000 2.576 11 S HA 0.066 4.538 4.470 0.004 0.000 0.272 11 S C 1.139 175.654 174.600 -0.142 0.000 1.352 11 S CA -0.208 57.772 58.200 -0.368 0.000 1.021 11 S CB 0.512 63.196 63.200 -0.861 0.000 0.887 11 S HN 0.752 nan 8.310 nan 0.000 0.542 12 L N 1.072 122.241 121.223 -0.091 0.000 2.127 12 L HA -0.076 4.267 4.340 0.004 0.000 0.211 12 L C 1.689 178.559 176.870 0.001 0.000 1.089 12 L CA 2.251 57.073 54.840 -0.030 0.000 0.757 12 L CB -1.131 40.922 42.059 -0.009 0.000 0.899 12 L HN 0.927 nan 8.230 nan 0.000 0.434 13 D N -1.396 119.029 120.400 0.042 0.000 2.328 13 D HA 0.129 4.772 4.640 0.004 0.000 0.226 13 D C 1.438 177.702 176.300 -0.061 0.000 1.066 13 D CA 0.640 54.694 54.000 0.090 0.000 0.861 13 D CB -0.455 40.503 40.800 0.264 0.000 0.912 13 D HN 0.398 nan 8.370 nan 0.000 0.521 14 G N -0.480 108.264 108.800 -0.094 0.000 2.132 14 G HA2 -0.233 3.730 3.960 0.004 0.000 0.228 14 G HA3 -0.233 3.730 3.960 0.004 0.000 0.228 14 G C -0.227 174.460 174.900 -0.356 0.000 1.000 14 G CA -0.103 44.882 45.100 -0.191 0.000 0.693 14 G HN 0.303 nan 8.290 nan 0.000 0.515 18 P HA 0.306 nan 4.420 nan 0.000 0.278 18 P C -0.373 176.828 177.300 -0.165 0.000 1.258 18 P CA -0.233 62.663 63.100 -0.341 0.000 0.811 18 P CB 0.795 32.090 31.700 -0.675 0.000 1.063 19 E N 0.157 120.243 120.200 -0.190 0.000 2.415 19 E HA 0.362 4.715 4.350 0.004 0.000 0.263 19 E C 0.483 177.020 176.600 -0.104 0.000 0.995 19 E CA 0.569 56.890 56.400 -0.131 0.000 0.915 19 E CB -0.284 29.330 29.700 -0.145 0.000 0.951 19 E HN 0.768 nan 8.360 nan 0.000 0.449 25 H N -1.706 117.329 119.070 -0.058 0.000 2.581 25 H HA 0.401 4.960 4.556 0.004 0.000 0.275 25 H C 0.900 176.397 175.328 0.282 0.000 1.126 25 H CA -0.148 55.928 56.048 0.047 0.000 1.097 25 H CB 0.148 29.914 29.762 0.006 0.000 1.626 25 H HN 0.382 nan 8.280 nan 0.000 0.565 26 F N 1.822 121.820 119.950 0.080 0.000 2.216 26 F HA -0.186 4.344 4.527 0.004 0.000 0.300 26 F C 2.181 178.138 175.800 0.260 0.000 1.085 26 F CA 1.575 59.662 58.000 0.145 0.000 1.326 26 F CB 0.091 39.059 39.000 -0.053 0.000 1.027 26 F HN 0.177 nan 8.300 nan 0.000 0.497 27 S N -2.006 113.818 115.700 0.206 0.000 2.593 27 S HA 0.033 4.506 4.470 0.004 0.000 0.217 27 S C 0.279 174.917 174.600 0.064 0.000 0.966 27 S CA 0.159 58.406 58.200 0.078 0.000 0.914 27 S CB -0.158 63.078 63.200 0.059 0.000 0.776 27 S HN 0.315 nan 8.310 nan 0.000 0.523 28 D N 1.973 122.472 120.400 0.165 0.000 2.412 28 D HA 0.348 4.991 4.640 0.004 0.000 0.276 28 D C -2.043 174.308 176.300 0.084 0.000 1.196 28 D CA -2.254 51.819 54.000 0.123 0.000 0.905 28 D CB 1.617 42.525 40.800 0.179 0.000 1.081 28 D HN 0.017 nan 8.370 nan 0.000 0.502 29 P HA -0.078 nan 4.420 nan 0.000 0.234 29 P C 1.137 178.064 177.300 -0.621 0.000 1.167 29 P CA 0.733 63.253 63.100 -0.967 0.000 0.763 29 P CB -0.056 31.079 31.700 -0.941 0.000 0.835 30 T N -5.229 109.183 114.554 -0.237 0.000 3.085 30 T HA -0.107 4.246 4.350 0.004 0.000 0.263 30 T C 0.651 175.336 174.700 -0.024 0.000 1.127 30 T CA -0.256 61.767 62.100 -0.128 0.000 1.103 30 T CB -1.151 67.680 68.868 -0.061 0.000 0.921 30 T HN -0.050 nan 8.240 nan 0.000 0.510 31 Y N 3.249 123.532 120.300 -0.029 0.000 2.605 31 Y HA 0.227 4.780 4.550 0.004 0.000 0.336 31 Y C 0.811 176.736 175.900 0.042 0.000 1.111 31 Y CA -0.463 57.653 58.100 0.027 0.000 1.422 31 Y CB -0.102 38.389 38.460 0.050 0.000 1.193 31 Y HN 0.270 nan 8.280 nan 0.000 0.526 32 K N 3.921 123.984 120.400 -0.562 0.000 3.020 32 K HA -0.416 3.906 4.320 0.004 0.000 0.266 32 K C 0.297 176.795 176.600 -0.170 0.000 1.067 32 K CA 1.018 57.057 56.287 -0.413 0.000 0.780 32 K CB -1.275 30.908 32.500 -0.529 0.000 1.220 32 K HN 0.899 nan 8.250 nan 0.000 0.483 33 N N -0.585 118.038 118.700 -0.129 0.000 2.708 33 N HA -0.220 4.522 4.740 0.004 0.000 0.249 33 N C 0.780 176.241 175.510 -0.081 0.000 1.097 33 N CA 1.428 54.411 53.050 -0.113 0.000 0.710 33 N CB -1.027 37.406 38.487 -0.091 0.000 1.032 33 N HN 0.706 nan 8.380 nan 0.000 0.551 34 W N -1.374 119.853 121.300 -0.121 0.000 2.363 34 W HA 0.018 4.680 4.660 0.004 0.000 0.296 34 W C 1.614 178.104 176.519 -0.049 0.000 1.212 34 W CA 0.822 58.092 57.345 -0.126 0.000 1.260 34 W CB -1.121 28.281 29.460 -0.097 0.000 1.131 34 W HN 0.145 nan 8.180 nan 0.000 0.530 35 G N 1.526 109.900 108.800 -0.709 0.000 2.418 35 G HA2 -0.201 3.762 3.960 0.004 0.000 0.217 35 G HA3 -0.201 3.762 3.960 0.004 0.000 0.217 35 G C 1.821 176.630 174.900 -0.152 0.000 1.158 35 G CA 2.093 46.774 45.100 -0.699 0.000 0.771 35 G HN 0.419 nan 8.290 nan 0.000 0.545 36 A N 0.713 123.455 122.820 -0.131 0.000 1.933 36 A HA 0.018 4.340 4.320 0.004 0.000 0.218 36 A C 2.313 179.929 177.584 0.053 0.000 1.175 36 A CA 1.914 53.932 52.037 -0.032 0.000 0.628 36 A CB -0.290 18.682 19.000 -0.046 0.000 0.814 36 A HN 0.396 nan 8.150 nan 0.000 0.444 37 K N -1.326 119.102 120.400 0.048 0.000 2.057 37 K HA -0.144 4.178 4.320 0.004 0.000 0.206 37 K C 2.002 178.749 176.600 0.244 0.000 1.050 37 K CA 1.265 57.588 56.287 0.060 0.000 0.935 37 K CB -0.299 31.993 32.500 -0.346 0.000 0.715 37 K HN 0.789 nan 8.250 nan 0.000 0.439 38 W N 1.706 123.064 121.300 0.096 0.000 2.355 38 W HA -0.163 4.499 4.660 0.004 0.000 0.309 38 W C 1.732 178.375 176.519 0.206 0.000 1.206 38 W CA 1.881 59.372 57.345 0.243 0.000 1.284 38 W CB -0.386 29.283 29.460 0.349 0.000 1.145 38 W HN 0.149 nan 8.180 nan 0.000 0.502 39 G N 0.611 109.511 108.800 0.168 0.000 2.440 39 G HA2 -0.263 3.699 3.960 0.004 0.000 0.218 39 G HA3 -0.263 3.699 3.960 0.004 0.000 0.218 39 G C 1.687 176.588 174.900 0.002 0.000 1.154 39 G CA 1.720 46.834 45.100 0.023 0.000 0.767 39 G HN 0.385 nan 8.290 nan 0.000 0.552 40 A N -0.086 122.784 122.820 0.082 0.000 1.933 40 A HA 0.200 4.523 4.320 0.004 0.000 0.218 40 A C 1.551 179.205 177.584 0.117 0.000 1.175 40 A CA 0.837 52.941 52.037 0.112 0.000 0.628 40 A CB -0.371 18.728 19.000 0.165 0.000 0.814 40 A HN 0.420 nan 8.150 nan 0.000 0.444 44 W N 1.266 122.576 121.300 0.017 0.000 2.338 44 W HA 0.025 4.686 4.660 0.003 0.000 0.304 44 W C 1.671 178.227 176.519 0.061 0.000 1.212 44 W CA 2.017 59.394 57.345 0.054 0.000 1.264 44 W CB -1.342 28.172 29.460 0.090 0.000 1.142 44 W HN 0.515 nan 8.180 nan 0.000 0.512 45 A N 1.805 123.908 122.820 -1.195 0.000 1.897 45 A HA -0.045 4.277 4.320 0.004 0.000 0.215 45 A C 2.334 179.641 177.584 -0.463 0.000 1.181 45 A CA 1.678 52.994 52.037 -1.201 0.000 0.620 45 A CB -1.109 17.062 19.000 -1.383 0.000 0.821 45 A HN 0.337 nan 8.150 nan 0.000 0.443 46 L N 0.013 121.034 121.223 -0.336 0.000 2.456 46 L HA -0.059 4.284 4.340 0.004 0.000 0.224 46 L C 2.128 178.941 176.870 -0.094 0.000 1.148 46 L CA 0.857 55.596 54.840 -0.167 0.000 0.825 46 L CB -0.295 41.691 42.059 -0.122 0.000 0.937 46 L HN 0.270 nan 8.230 nan 0.000 0.450 47 S N -1.385 114.273 115.700 -0.070 0.000 2.527 47 S HA 0.020 4.493 4.470 0.004 0.000 0.222 47 S C 0.789 175.395 174.600 0.009 0.000 0.985 47 S CA 0.223 58.419 58.200 -0.007 0.000 0.921 47 S CB 0.016 63.242 63.200 0.043 0.000 0.772 47 S HN 0.330 nan 8.310 nan 0.000 0.529 48 Q N 1.579 121.377 119.800 -0.004 0.000 2.296 48 Q HA 0.150 4.493 4.340 0.004 0.000 0.262 48 Q C 0.999 177.017 176.000 0.029 0.000 0.981 48 Q CA -0.011 55.814 55.803 0.038 0.000 0.905 48 Q CB 0.754 29.526 28.738 0.056 0.000 1.186 48 Q HN 0.444 nan 8.270 nan 0.000 0.399 49 Q N 3.047 122.874 119.800 0.045 0.000 2.077 49 Q HA -0.273 4.069 4.340 0.004 0.000 0.206 49 Q C 1.267 177.280 176.000 0.022 0.000 0.989 49 Q CA 1.806 57.625 55.803 0.026 0.000 0.853 49 Q CB -0.111 28.649 28.738 0.037 0.000 0.907 49 Q HN 0.747 nan 8.270 nan 0.000 0.418 50 Y N 0.583 120.852 120.300 -0.051 0.000 2.181 50 Y HA -0.231 4.318 4.550 -0.001 0.000 0.288 50 Y C 1.952 177.779 175.900 -0.121 0.000 1.146 50 Y CA 1.808 59.860 58.100 -0.079 0.000 1.164 50 Y CB -0.179 38.246 38.460 -0.059 0.000 0.982 50 Y HN 0.258 nan 8.280 nan 0.000 0.515 51 L N -0.188 121.033 121.223 -0.003 0.000 2.156 51 L HA -0.122 4.221 4.340 0.004 0.000 0.208 51 L C 2.387 179.158 176.870 -0.164 0.000 1.095 51 L CA 1.147 55.922 54.840 -0.109 0.000 0.770 51 L CB -0.303 41.733 42.059 -0.038 0.000 0.914 51 L HN 0.138 nan 8.230 nan 0.000 0.439 52 R N -0.399 120.030 120.500 -0.119 0.000 2.081 52 R HA -0.178 4.165 4.340 0.004 0.000 0.235 52 R C 2.245 178.460 176.300 -0.141 0.000 1.131 52 R CA 1.444 57.481 56.100 -0.105 0.000 0.960 52 R CB -0.340 29.920 30.300 -0.066 0.000 0.856 52 R HN 0.395 nan 8.270 nan 0.000 0.436 53 E N 1.263 121.347 120.200 -0.194 0.000 2.028 53 E HA -0.187 4.165 4.350 0.004 0.000 0.190 53 E C 1.769 178.190 176.600 -0.297 0.000 0.984 53 E CA 1.326 57.590 56.400 -0.225 0.000 0.800 53 E CB 0.149 29.700 29.700 -0.248 0.000 0.758 53 E HN -0.031 nan 8.360 nan 0.000 0.448 54 K N 0.392 120.518 120.400 -0.457 0.000 2.057 54 K HA -0.016 4.306 4.320 0.004 0.000 0.207 54 K C 2.103 178.534 176.600 -0.282 0.000 1.049 54 K CA 0.926 56.915 56.287 -0.497 0.000 0.931 54 K CB -0.169 31.872 32.500 -0.767 0.000 0.714 54 K HN 0.137 nan 8.250 nan 0.000 0.440 55 L N 0.343 121.438 121.223 -0.215 0.000 2.591 55 L HA 0.127 4.470 4.340 0.004 0.000 0.228 55 L C -0.068 176.752 176.870 -0.083 0.000 1.133 55 L CA 0.080 54.847 54.840 -0.121 0.000 0.880 55 L CB -0.155 41.849 42.059 -0.092 0.000 1.033 55 L HN 0.161 nan 8.230 nan 0.000 0.450 56 K N -0.060 120.279 120.400 -0.102 0.000 3.096 56 K HA -0.195 4.127 4.320 0.004 0.000 0.266 56 K C 0.807 177.378 176.600 -0.048 0.000 1.043 56 K CA 0.190 56.434 56.287 -0.072 0.000 0.758 56 K CB -1.841 30.628 32.500 -0.052 0.000 1.260 56 K HN 0.350 nan 8.250 nan 0.000 0.481 57 L N -0.789 120.402 121.223 -0.053 0.000 2.270 57 L HA 0.060 4.403 4.340 0.004 0.000 0.210 57 L C 1.284 178.136 176.870 -0.031 0.000 1.104 57 L CA 1.022 55.841 54.840 -0.034 0.000 0.804 57 L CB -0.066 41.971 42.059 -0.038 0.000 0.937 57 L HN 0.607 nan 8.230 nan 0.000 0.450 58 G N -0.583 108.194 108.800 -0.040 0.000 2.356 58 G HA2 0.152 4.114 3.960 0.004 0.000 0.288 58 G HA3 0.152 4.114 3.960 0.004 0.000 0.288 58 G C -0.775 174.102 174.900 -0.038 0.000 1.302 58 G CA -0.193 44.887 45.100 -0.033 0.000 0.887 58 G HN -0.003 nan 8.290 nan 0.000 0.521 59 T N -2.049 112.487 114.554 -0.029 0.000 2.910 59 T HA 0.895 5.248 4.350 0.004 0.000 0.279 59 T C 1.199 175.887 174.700 -0.020 0.000 0.989 59 T CA 0.652 62.736 62.100 -0.028 0.000 0.968 59 T CB 1.256 70.111 68.868 -0.022 0.000 1.135 59 T HN 2.783 nan 8.240 nan 0.000 0.562 60 G N -0.841 107.950 108.800 -0.015 0.000 2.698 60 G HA2 0.381 4.344 3.960 0.004 0.000 0.233 60 G HA3 0.381 4.344 3.960 0.004 0.000 0.233 60 G C 0.240 175.138 174.900 -0.003 0.000 1.352 60 G CA -0.059 45.037 45.100 -0.006 0.000 0.879 60 G HN 2.745 nan 8.290 nan 0.000 0.567 61 G N -1.906 106.898 108.800 0.006 0.000 2.423 61 G HA2 0.455 4.417 3.960 0.004 0.000 0.684 61 G HA3 0.455 4.417 3.960 0.004 0.000 0.684 61 G C -0.471 174.446 174.900 0.027 0.000 1.309 61 G CA 0.346 45.455 45.100 0.015 0.000 0.950 61 G HN 1.232 nan 8.290 nan 0.000 0.587 62 E N 0.026 120.251 120.200 0.042 0.000 2.383 62 E HA 0.503 4.855 4.350 0.004 0.000 0.264 62 E C 0.643 177.274 176.600 0.052 0.000 1.050 62 E CA 0.441 56.872 56.400 0.052 0.000 0.896 62 E CB 0.986 30.731 29.700 0.075 0.000 0.982 62 E HN 0.757 nan 8.360 nan 0.000 0.424 63 T N -1.283 113.297 114.554 0.044 0.000 2.907 63 T HA 0.805 5.158 4.350 0.004 0.000 0.290 63 T C 0.326 175.047 174.700 0.035 0.000 1.066 63 T CA -0.266 61.858 62.100 0.040 0.000 1.012 63 T CB 2.057 70.944 68.868 0.030 0.000 1.184 63 T HN 0.772 nan 8.240 nan 0.000 0.522 64 G N 0.723 109.538 108.800 0.025 0.000 2.343 64 G HA2 0.154 4.117 3.960 0.004 0.000 0.562 64 G HA3 0.154 4.117 3.960 0.004 0.000 0.562 64 G C -2.652 172.253 174.900 0.009 0.000 1.269 64 G CA -0.280 44.831 45.100 0.017 0.000 1.011 64 G HN 0.592 nan 8.290 nan 0.000 0.498 65 P HA 0.002 nan 4.420 nan 0.000 0.216 65 P C 2.090 179.373 177.300 -0.027 0.000 1.150 65 P CA 1.712 64.801 63.100 -0.018 0.000 0.837 65 P CB 0.054 31.743 31.700 -0.019 0.000 0.786 66 V N -0.063 119.846 119.914 -0.008 0.000 2.358 66 V HA -0.221 3.902 4.120 0.004 0.000 0.246 66 V C 2.346 178.459 176.094 0.032 0.000 1.047 66 V CA 2.177 64.462 62.300 -0.025 0.000 1.035 66 V CB -1.402 30.448 31.823 0.044 0.000 0.658 66 V HN 0.150 nan 8.190 nan 0.000 0.452 67 N N -0.116 118.614 118.700 0.049 0.000 2.188 67 N HA -0.108 4.635 4.740 0.004 0.000 0.184 67 N C 0.745 176.246 175.510 -0.014 0.000 1.018 67 N CA 0.907 53.988 53.050 0.052 0.000 0.858 67 N CB -0.169 38.354 38.487 0.061 0.000 0.989 67 N HN 0.472 nan 8.380 nan 0.000 0.426 71 R N 0.423 120.726 120.500 -0.328 0.000 2.066 71 R HA -0.201 4.142 4.340 0.004 0.000 0.232 71 R C 2.190 178.346 176.300 -0.240 0.000 1.131 71 R CA 2.541 58.160 56.100 -0.803 0.000 0.955 71 R CB -0.318 29.338 30.300 -1.073 0.000 0.851 71 R HN 0.727 nan 8.270 nan 0.000 0.432 72 H N 0.057 119.016 119.070 -0.185 0.000 2.353 72 H HA -0.086 4.470 4.556 0.001 0.000 0.298 72 H C 1.576 176.867 175.328 -0.062 0.000 1.103 72 H CA 2.587 58.571 56.048 -0.108 0.000 1.293 72 H CB -0.327 29.367 29.762 -0.114 0.000 1.372 72 H HN 0.200 nan 8.280 nan 0.000 0.501 73 T N 0.021 114.513 114.554 -0.104 0.000 2.746 73 T HA -0.165 4.187 4.350 0.004 0.000 0.267 73 T C 1.709 176.441 174.700 0.054 0.000 1.039 73 T CA 1.384 63.441 62.100 -0.073 0.000 1.142 73 T CB -0.580 68.371 68.868 0.139 0.000 0.866 73 T HN 0.355 nan 8.240 nan 0.000 0.444 74 F N 1.826 121.783 119.950 0.012 0.000 2.113 74 F HA -0.016 4.509 4.527 -0.003 0.000 0.297 74 F C 2.330 178.159 175.800 0.049 0.000 1.103 74 F CA 1.303 59.369 58.000 0.110 0.000 1.248 74 F CB -0.179 38.959 39.000 0.230 0.000 0.999 74 F HN 0.126 nan 8.300 nan 0.000 0.475 75 E N 0.162 120.425 120.200 0.105 0.000 2.204 75 E HA -0.215 4.138 4.350 0.004 0.000 0.194 75 E C 2.082 178.592 176.600 -0.149 0.000 0.989 75 E CA 1.112 57.520 56.400 0.015 0.000 0.824 75 E CB -0.207 29.544 29.700 0.086 0.000 0.756 75 E HN 0.550 nan 8.360 nan 0.000 0.477 76 R N 0.594 120.932 120.500 -0.270 0.000 2.276 76 R HA 0.045 4.388 4.340 0.004 0.000 0.203 76 R C 0.281 176.475 176.300 -0.176 0.000 1.017 76 R CA 0.616 56.539 56.100 -0.294 0.000 1.010 76 R CB -0.114 29.837 30.300 -0.581 0.000 0.900 76 R HN -0.175 nan 8.270 nan 0.000 0.469 77 T N 0.592 115.045 114.554 -0.169 0.000 2.771 77 T HA 0.323 4.676 4.350 0.004 0.000 0.291 77 T C 0.785 175.378 174.700 -0.178 0.000 0.954 77 T CA -0.248 61.770 62.100 -0.137 0.000 1.045 77 T CB 1.724 70.461 68.868 -0.219 0.000 0.917 77 T HN 0.388 nan 8.240 nan 0.000 0.484 78 G N 1.433 110.158 108.800 -0.125 0.000 2.921 78 G HA2 0.550 4.513 3.960 0.004 0.000 0.213 78 G HA3 0.550 4.513 3.960 0.004 0.000 0.213 78 G C 0.222 175.090 174.900 -0.054 0.000 1.143 78 G CA 0.148 45.199 45.100 -0.082 0.000 0.764 78 G HN 0.977 nan 8.290 nan 0.000 0.542 79 A N -0.370 122.386 122.820 -0.106 0.000 2.594 79 A HA 0.681 5.003 4.320 0.004 0.000 0.296 79 A C -1.853 175.635 177.584 -0.160 0.000 1.061 79 A CA -0.730 51.300 52.037 -0.012 0.000 0.689 79 A CB 1.002 20.059 19.000 0.097 0.000 1.280 79 A HN 0.225 nan 8.150 nan 0.000 0.406 80 H N -0.094 118.960 119.070 -0.027 0.000 2.569 80 H HA 0.813 5.371 4.556 0.003 0.000 0.357 80 H C -0.244 175.069 175.328 -0.025 0.000 1.153 80 H CA -0.281 55.721 56.048 -0.077 0.000 1.193 80 H CB 1.562 31.236 29.762 -0.147 0.000 1.602 80 H HN 0.632 nan 8.280 nan 0.000 0.523 84 K N -0.300 120.185 120.400 0.140 0.000 2.155 84 K HA 0.116 4.439 4.320 0.004 0.000 0.203 84 K C 1.679 178.361 176.600 0.136 0.000 1.052 84 K CA 0.852 57.239 56.287 0.168 0.000 0.948 84 K CB -0.079 32.487 32.500 0.110 0.000 0.728 84 K HN 0.390 nan 8.250 nan 0.000 0.448 88 E N 0.952 120.970 120.200 -0.303 0.000 2.077 88 E HA -0.052 4.300 4.350 0.004 0.000 0.193 88 E C 2.210 178.385 176.600 -0.709 0.000 0.989 88 E CA 1.320 57.435 56.400 -0.476 0.000 0.800 88 E CB -0.558 28.963 29.700 -0.298 0.000 0.746 88 E HN 0.582 nan 8.360 nan 0.000 0.452 89 G N 0.688 109.049 108.800 -0.731 0.000 2.418 89 G HA2 -0.246 3.716 3.960 0.004 0.000 0.217 89 G HA3 -0.246 3.716 3.960 0.004 0.000 0.217 89 G C 1.554 175.932 174.900 -0.869 0.000 1.158 89 G CA 0.800 45.322 45.100 -0.964 0.000 0.771 89 G HN 0.393 nan 8.290 nan 0.000 0.545 90 G N 0.090 108.145 108.800 -1.243 0.000 2.421 90 G HA2 -0.075 3.887 3.960 0.004 0.000 0.217 90 G HA3 -0.075 3.887 3.960 0.004 0.000 0.217 90 G C 1.467 175.670 174.900 -1.161 0.000 1.143 90 G CA 0.976 44.708 45.100 -2.279 0.000 0.784 90 G HN 0.525 nan 8.290 nan 0.000 0.541 91 E N 0.075 119.729 120.200 -0.909 0.000 2.118 91 E HA -0.161 4.191 4.350 0.004 0.000 0.195 91 E C 2.576 179.044 176.600 -0.219 0.000 0.992 91 E CA 0.739 56.862 56.400 -0.462 0.000 0.804 91 E CB 0.042 29.273 29.700 -0.781 0.000 0.741 91 E HN 0.208 nan 8.360 nan 0.000 0.458 92 R N -1.002 119.313 120.500 -0.308 0.000 2.066 92 R HA 0.029 4.372 4.340 0.004 0.000 0.224 92 R C 2.271 178.582 176.300 0.018 0.000 1.122 92 R CA 1.209 57.249 56.100 -0.100 0.000 0.974 92 R CB -0.478 29.777 30.300 -0.075 0.000 0.871 92 R HN 0.230 nan 8.270 nan 0.000 0.435 93 G N -0.600 108.178 108.800 -0.037 0.000 2.838 93 G HA2 -0.036 3.927 3.960 0.004 0.000 0.210 93 G HA3 -0.036 3.927 3.960 0.004 0.000 0.210 93 G C 0.044 174.989 174.900 0.074 0.000 1.153 93 G CA -0.339 44.787 45.100 0.045 0.000 0.778 93 G HN 0.057 nan 8.290 nan 0.000 0.539 94 W N 1.391 122.759 121.300 0.114 0.000 2.303 94 W HA 0.417 5.081 4.660 0.008 0.000 0.334 94 W C -1.806 174.753 176.519 0.067 0.000 1.197 94 W CA -2.988 54.410 57.345 0.089 0.000 1.262 94 W CB 0.295 29.823 29.460 0.112 0.000 1.153 94 W HN -0.072 nan 8.180 nan 0.000 0.596 95 P HA 0.020 nan 4.420 nan 0.000 0.273 95 P C 0.704 178.088 177.300 0.141 0.000 1.250 95 P CA -0.008 63.187 63.100 0.159 0.000 0.793 95 P CB 1.094 32.850 31.700 0.094 0.000 1.011 96 E N 0.303 120.560 120.200 0.095 0.000 2.097 96 E HA -0.227 4.126 4.350 0.004 0.000 0.196 96 E C 0.551 177.150 176.600 -0.002 0.000 1.000 96 E CA 0.972 57.406 56.400 0.057 0.000 0.804 96 E CB 0.022 29.753 29.700 0.052 0.000 0.740 96 E HN 0.537 nan 8.360 nan 0.000 0.454 97 E N 0.660 120.861 120.200 0.002 0.000 1.858 97 E HA 0.231 4.584 4.350 0.004 0.000 0.267 97 E C -1.005 175.536 176.600 -0.099 0.000 1.215 97 E CA -0.391 55.990 56.400 -0.032 0.000 0.952 97 E CB 0.397 30.109 29.700 0.020 0.000 1.058 97 E HN 0.286 nan 8.360 nan 0.000 0.407 98 A N 5.702 128.422 122.820 -0.166 0.000 2.483 98 A HA 0.158 4.480 4.320 0.004 0.000 0.238 98 A C -1.800 175.426 177.584 -0.596 0.000 1.070 98 A CA -1.028 50.855 52.037 -0.257 0.000 0.770 98 A CB 0.108 19.049 19.000 -0.097 0.000 1.008 98 A HN 0.628 nan 8.150 nan 0.000 0.497 99 P HA 0.227 nan 4.420 nan 0.000 0.228 99 P C -0.363 176.205 177.300 -1.221 0.000 1.764 99 P CA 0.308 62.882 63.100 -0.877 0.000 0.929 99 P CB -0.224 31.040 31.700 -0.726 0.000 1.675 100 F N -1.085 118.440 119.950 -0.709 0.000 2.537 100 F HA 0.181 4.710 4.527 0.003 0.000 0.275 100 F C 1.577 177.224 175.800 -0.254 0.000 0.947 100 F CA 0.180 57.841 58.000 -0.567 0.000 1.238 100 F CB -0.630 37.878 39.000 -0.820 0.000 1.071 100 F HN 0.050 nan 8.300 nan 0.000 0.749 101 H N 0.824 119.891 119.070 -0.004 0.000 2.899 101 H HA -0.144 4.417 4.556 0.008 0.000 0.282 101 H C 0.079 175.400 175.328 -0.011 0.000 1.198 101 H CA 1.073 57.123 56.048 0.005 0.000 1.140 101 H CB -2.514 27.316 29.762 0.113 0.000 1.317 101 H HN 0.423 nan 8.280 nan 0.000 0.375 102 T N -3.852 110.718 114.554 0.026 0.000 2.812 102 T HA 0.577 4.930 4.350 0.004 0.000 0.294 102 T C -3.167 171.478 174.700 -0.091 0.000 1.159 102 T CA -2.068 60.045 62.100 0.022 0.000 1.008 102 T CB 3.459 72.397 68.868 0.117 0.000 1.289 102 T HN -0.195 nan 8.240 nan 0.000 0.514 103 P HA 0.400 nan 4.420 nan 0.000 0.268 103 P C -1.063 176.059 177.300 -0.297 0.000 1.205 103 P CA -0.352 62.662 63.100 -0.143 0.000 0.771 103 P CB 0.491 32.191 31.700 0.001 0.000 0.858 104 V N 4.534 124.105 119.914 -0.572 0.000 2.531 104 V HA 0.300 4.422 4.120 0.004 0.000 0.301 104 V C -0.872 174.868 176.094 -0.590 0.000 1.034 104 V CA -0.516 61.459 62.300 -0.541 0.000 0.865 104 V CB 1.199 32.538 31.823 -0.807 0.000 0.995 104 V HN 0.362 nan 8.190 nan 0.000 0.424 105 Y N 3.350 123.626 120.300 -0.040 0.000 2.342 105 Y HA 0.561 5.112 4.550 0.003 0.000 0.338 105 Y C 0.129 176.009 175.900 -0.034 0.000 0.965 105 Y CA -0.808 57.281 58.100 -0.018 0.000 1.159 105 Y CB 1.733 40.189 38.460 -0.006 0.000 1.157 105 Y HN 0.374 nan 8.280 nan 0.000 0.486 106 V N 5.909 125.799 119.914 -0.040 0.000 2.350 106 V HA 0.253 4.376 4.120 0.004 0.000 0.276 106 V C 0.014 176.136 176.094 0.046 0.000 1.028 106 V CA -0.896 61.382 62.300 -0.036 0.000 0.860 106 V CB 0.946 32.597 31.823 -0.285 0.000 0.990 106 V HN 0.617 nan 8.190 nan 0.000 0.453 107 L N 5.010 126.281 121.223 0.081 0.000 2.361 107 L HA 0.546 4.889 4.340 0.004 0.000 0.278 107 L C 0.397 177.269 176.870 0.005 0.000 1.113 107 L CA 0.685 55.551 54.840 0.044 0.000 0.849 107 L CB 1.059 43.146 42.059 0.046 0.000 1.155 107 L HN 0.771 nan 8.230 nan 0.000 0.452 108 T N 0.011 114.541 114.554 -0.040 0.000 2.885 108 T HA 0.280 4.633 4.350 0.004 0.000 0.322 108 T C 0.329 174.936 174.700 -0.155 0.000 1.387 108 T CA -0.544 61.514 62.100 -0.069 0.000 1.041 108 T CB 0.894 69.790 68.868 0.046 0.000 1.287 108 T HN 0.644 nan 8.240 nan 0.000 0.491 109 H N 0.676 119.762 119.070 0.027 0.000 2.548 109 H HA 0.279 4.838 4.556 0.005 0.000 0.268 109 H C 0.898 176.224 175.328 -0.004 0.000 0.975 109 H CA 0.364 56.419 56.048 0.013 0.000 1.195 109 H CB 0.401 30.165 29.762 0.003 0.000 1.397 109 H HN 0.472 nan 8.280 nan 0.000 0.572 110 E N 1.652 121.889 120.200 0.063 0.000 2.344 110 E HA 0.064 4.416 4.350 0.004 0.000 0.270 110 E C -0.408 176.173 176.600 -0.032 0.000 1.021 110 E CA -0.714 55.677 56.400 -0.015 0.000 0.887 110 E CB 0.511 30.152 29.700 -0.098 0.000 0.997 110 E HN 0.124 nan 8.360 nan 0.000 0.429 111 R N 3.273 123.754 120.500 -0.032 0.000 2.248 111 R HA 0.280 4.623 4.340 0.004 0.000 0.328 111 R C -0.328 175.922 176.300 -0.084 0.000 1.067 111 R CA 0.063 56.150 56.100 -0.021 0.000 0.924 111 R CB 0.550 30.846 30.300 -0.006 0.000 1.013 111 R HN 0.434 nan 8.270 nan 0.000 0.454 112 R N 2.305 122.755 120.500 -0.084 0.000 2.604 112 R HA 0.340 4.683 4.340 0.004 0.000 0.270 112 R C -0.998 175.305 176.300 0.005 0.000 1.052 112 R CA -0.769 55.206 56.100 -0.208 0.000 0.902 112 R CB 1.215 31.093 30.300 -0.702 0.000 1.233 112 R HN 0.509 nan 8.270 nan 0.000 0.455 113 N N 2.927 121.635 118.700 0.014 0.000 2.467 113 N HA 0.260 5.003 4.740 0.004 0.000 0.262 113 N C -2.406 173.275 175.510 0.284 0.000 1.234 113 N CA -1.343 51.789 53.050 0.138 0.000 0.952 113 N CB 0.494 39.033 38.487 0.087 0.000 1.158 113 N HN 0.410 nan 8.380 nan 0.000 0.463 114 P HA 0.008 nan 4.420 nan 0.000 0.269 114 P C -0.594 176.895 177.300 0.315 0.000 1.215 114 P CA 0.060 63.267 63.100 0.179 0.000 0.780 114 P CB 0.352 31.984 31.700 -0.113 0.000 0.898 115 W N 3.913 125.281 121.300 0.112 0.000 2.424 115 W HA 0.401 5.066 4.660 0.007 0.000 0.318 115 W C -1.585 175.009 176.519 0.124 0.000 1.016 115 W CA -0.766 56.697 57.345 0.197 0.000 1.268 115 W CB 0.684 30.380 29.460 0.392 0.000 1.297 115 W HN 0.001 nan 8.180 nan 0.000 0.428 116 V N 8.244 128.181 119.914 0.038 0.000 2.498 116 V HA 0.485 4.607 4.120 0.004 0.000 0.279 116 V C 0.254 176.163 176.094 -0.307 0.000 1.048 116 V CA -0.585 61.632 62.300 -0.139 0.000 0.967 116 V CB 0.813 32.611 31.823 -0.042 0.000 0.988 116 V HN 0.255 nan 8.190 nan 0.000 0.473 117 R N 4.851 125.162 120.500 -0.314 0.000 2.740 117 R HA 0.548 4.890 4.340 0.004 0.000 0.282 117 R C -2.779 173.425 176.300 -0.160 0.000 0.969 117 R CA -2.736 53.184 56.100 -0.299 0.000 0.918 117 R CB 1.052 31.152 30.300 -0.333 0.000 1.175 117 R HN 0.374 nan 8.270 nan 0.000 0.464 118 P HA 0.072 nan 4.420 nan 0.000 0.267 118 P C 0.513 177.796 177.300 -0.028 0.000 1.200 118 P CA 0.453 63.526 63.100 -0.046 0.000 0.772 118 P CB 0.454 32.142 31.700 -0.020 0.000 0.855 119 G N 1.122 109.934 108.800 0.021 0.000 2.144 119 G HA2 0.020 3.983 3.960 0.004 0.000 0.218 119 G HA3 0.020 3.983 3.960 0.004 0.000 0.218 119 G C 0.654 175.654 174.900 0.165 0.000 0.988 119 G CA 0.200 45.372 45.100 0.120 0.000 0.659 119 G HN 1.086 nan 8.290 nan 0.000 0.522 120 G N -1.696 107.125 108.800 0.035 0.000 2.142 120 G HA2 0.068 4.030 3.960 0.004 0.000 0.225 120 G HA3 0.068 4.030 3.960 0.004 0.000 0.225 120 G C 0.094 174.958 174.900 -0.061 0.000 1.015 120 G CA 0.734 45.844 45.100 0.016 0.000 0.716 120 G HN 1.630 nan 8.290 nan 0.000 0.508 121 T N 1.124 115.573 114.554 -0.174 0.000 2.779 121 T HA 0.648 5.000 4.350 0.004 0.000 0.280 121 T C -0.060 174.399 174.700 -0.403 0.000 0.987 121 T CA 0.040 61.933 62.100 -0.344 0.000 0.966 121 T CB 1.902 70.482 68.868 -0.481 0.000 0.933 121 T HN 0.230 nan 8.240 nan 0.000 0.442 122 T N 3.442 117.717 114.554 -0.465 0.000 2.841 122 T HA 0.516 4.869 4.350 0.004 0.000 0.285 122 T C -0.647 173.583 174.700 -0.784 0.000 0.991 122 T CA -0.517 61.261 62.100 -0.537 0.000 0.966 122 T CB 0.420 68.990 68.868 -0.497 0.000 0.962 122 T HN 0.348 nan 8.240 nan 0.000 0.438 123 F N 2.754 122.385 119.950 -0.531 0.000 2.411 123 F HA 0.485 5.017 4.527 0.007 0.000 0.350 123 F C -0.138 175.082 175.800 -0.966 0.000 1.114 123 F CA -0.694 56.917 58.000 -0.647 0.000 1.135 123 F CB 0.594 39.362 39.000 -0.387 0.000 1.120 123 F HN 0.491 nan 8.300 nan 0.000 0.495 124 Y N 2.707 122.661 120.300 -0.577 0.000 2.364 124 Y HA 0.474 5.026 4.550 0.003 0.000 0.340 124 Y C -0.791 174.787 175.900 -0.535 0.000 0.975 124 Y CA -1.189 56.663 58.100 -0.413 0.000 1.089 124 Y CB 1.113 39.418 38.460 -0.258 0.000 1.192 124 Y HN 0.347 nan 8.280 nan 0.000 0.454 125 F N 2.744 122.760 119.950 0.111 0.000 2.334 125 F HA 0.469 5.000 4.527 0.006 0.000 0.367 125 F C -0.310 175.532 175.800 0.069 0.000 1.115 125 F CA -1.011 56.999 58.000 0.016 0.000 1.116 125 F CB 0.721 39.675 39.000 -0.077 0.000 1.230 125 F HN 0.075 nan 8.300 nan 0.000 0.484 126 V N 4.093 124.106 119.914 0.165 0.000 2.383 126 V HA 0.200 4.323 4.120 0.004 0.000 0.275 126 V C 0.244 176.380 176.094 0.069 0.000 1.036 126 V CA -0.492 61.885 62.300 0.127 0.000 0.889 126 V CB 1.275 33.176 31.823 0.129 0.000 0.985 126 V HN 0.777 nan 8.190 nan 0.000 0.459 127 N N 2.089 120.822 118.700 0.055 0.000 2.205 127 N HA 0.037 4.780 4.740 0.004 0.000 0.201 127 N C 0.245 175.757 175.510 0.003 0.000 1.128 127 N CA 0.132 53.192 53.050 0.017 0.000 0.867 127 N CB 0.498 39.011 38.487 0.044 0.000 0.996 127 N HN 0.820 nan 8.380 nan 0.000 0.503 128 D N 0.156 120.562 120.400 0.010 0.000 2.559 128 D HA 0.264 4.907 4.640 0.004 0.000 0.234 128 D C 0.775 177.070 176.300 -0.009 0.000 1.226 128 D CA -0.579 53.424 54.000 0.005 0.000 0.830 128 D CB 0.009 40.816 40.800 0.012 0.000 1.028 128 D HN 0.126 nan 8.370 nan 0.000 0.492 129 G N 1.519 110.305 108.800 -0.024 0.000 2.661 129 G HA2 -0.166 3.796 3.960 0.004 0.000 0.685 129 G HA3 -0.166 3.796 3.960 0.004 0.000 0.685 129 G C -2.256 172.620 174.900 -0.040 0.000 1.298 129 G CA -0.408 44.666 45.100 -0.043 0.000 0.855 129 G HN -0.030 nan 8.290 nan 0.000 0.560 130 P HA -0.011 nan 4.420 nan 0.000 0.219 130 P C 1.340 178.640 177.300 -0.001 0.000 1.150 130 P CA 1.726 64.738 63.100 -0.148 0.000 0.814 130 P CB 0.085 31.385 31.700 -0.668 0.000 0.787 131 E N -0.232 119.948 120.200 -0.033 0.000 2.072 131 E HA -0.174 4.178 4.350 0.004 0.000 0.191 131 E C 2.332 178.941 176.600 0.015 0.000 0.985 131 E CA 0.868 57.282 56.400 0.023 0.000 0.801 131 E CB -0.283 29.419 29.700 0.003 0.000 0.750 131 E HN 0.274 nan 8.360 nan 0.000 0.452 132 Q N 0.086 119.882 119.800 -0.007 0.000 2.079 132 Q HA -0.105 4.238 4.340 0.004 0.000 0.200 132 Q C 2.282 178.243 176.000 -0.065 0.000 0.974 132 Q CA 1.280 57.066 55.803 -0.029 0.000 0.840 132 Q CB -0.277 28.450 28.738 -0.019 0.000 0.898 132 Q HN 0.252 nan 8.270 nan 0.000 0.430 133 A N 1.041 123.846 122.820 -0.025 0.000 1.908 133 A HA -0.174 4.148 4.320 0.004 0.000 0.218 133 A C 2.119 179.599 177.584 -0.174 0.000 1.181 133 A CA 1.375 53.370 52.037 -0.070 0.000 0.627 133 A CB -0.601 18.456 19.000 0.096 0.000 0.818 133 A HN 0.324 nan 8.150 nan 0.000 0.445 134 L N -0.399 120.815 121.223 -0.016 0.000 2.093 134 L HA 0.043 4.386 4.340 0.004 0.000 0.208 134 L C 2.632 179.431 176.870 -0.118 0.000 1.085 134 L CA 2.020 56.835 54.840 -0.041 0.000 0.755 134 L CB -0.868 41.261 42.059 0.116 0.000 0.904 134 L HN 0.330 nan 8.230 nan 0.000 0.435 135 A N -0.341 122.418 122.820 -0.101 0.000 1.908 135 A HA -0.194 4.129 4.320 0.004 0.000 0.218 135 A C 2.267 179.733 177.584 -0.198 0.000 1.181 135 A CA 2.137 54.106 52.037 -0.113 0.000 0.627 135 A CB -0.921 18.033 19.000 -0.077 0.000 0.818 135 A HN 0.503 nan 8.150 nan 0.000 0.445 136 L N -0.894 120.134 121.223 -0.325 0.000 2.017 136 L HA -0.186 4.157 4.340 0.004 0.000 0.208 136 L C 3.125 179.635 176.870 -0.601 0.000 1.073 136 L CA 1.116 55.659 54.840 -0.495 0.000 0.745 136 L CB -0.567 41.040 42.059 -0.753 0.000 0.894 136 L HN 0.431 nan 8.230 nan 0.000 0.432 137 A N -0.064 122.320 122.820 -0.726 0.000 1.902 137 A HA -0.255 4.068 4.320 0.004 0.000 0.217 137 A C 2.438 179.919 177.584 -0.171 0.000 1.181 137 A CA 1.861 53.658 52.037 -0.399 0.000 0.623 137 A CB -0.598 18.251 19.000 -0.253 0.000 0.818 137 A HN 0.349 nan 8.150 nan 0.000 0.443 138 R N -0.319 120.087 120.500 -0.157 0.000 2.075 138 R HA -0.165 4.177 4.340 0.004 0.000 0.232 138 R C 2.215 178.468 176.300 -0.079 0.000 1.126 138 R CA 1.687 57.733 56.100 -0.091 0.000 0.963 138 R CB -0.288 29.972 30.300 -0.067 0.000 0.858 138 R HN 0.732 nan 8.270 nan 0.000 0.435 139 E N -0.212 119.928 120.200 -0.099 0.000 2.085 139 E HA -0.210 4.143 4.350 0.004 0.000 0.194 139 E C 1.648 178.216 176.600 -0.054 0.000 0.994 139 E CA 1.400 57.754 56.400 -0.076 0.000 0.801 139 E CB -0.105 29.540 29.700 -0.092 0.000 0.743 139 E HN 0.481 nan 8.360 nan 0.000 0.453 140 A N 0.658 123.449 122.820 -0.048 0.000 2.014 140 A HA 0.088 4.410 4.320 0.004 0.000 0.218 140 A C 2.247 179.833 177.584 0.003 0.000 1.163 140 A CA 1.274 53.315 52.037 0.007 0.000 0.652 140 A CB -0.358 18.703 19.000 0.103 0.000 0.808 140 A HN 0.388 nan 8.150 nan 0.000 0.449 141 A N -1.244 121.566 122.820 -0.016 0.000 2.067 141 A HA 0.396 4.719 4.320 0.004 0.000 0.217 141 A C 2.026 179.593 177.584 -0.029 0.000 1.156 141 A CA 1.538 53.561 52.037 -0.024 0.000 0.683 141 A CB -1.083 17.894 19.000 -0.038 0.000 0.808 141 A HN 1.850 nan 8.150 nan 0.000 0.455 142 G N -0.116 108.666 108.800 -0.029 0.000 2.596 142 G HA2 -0.398 3.565 3.960 0.004 0.000 0.304 142 G HA3 -0.398 3.565 3.960 0.004 0.000 0.304 142 G C 0.617 175.496 174.900 -0.034 0.000 1.189 142 G CA 0.646 45.728 45.100 -0.029 0.000 0.986 142 G HN 0.505 nan 8.290 nan 0.000 0.548 143 E N 1.199 121.380 120.200 -0.033 0.000 2.427 143 E HA 0.098 4.451 4.350 0.004 0.000 0.196 143 E C 1.672 178.246 176.600 -0.043 0.000 1.028 143 E CA 0.261 56.638 56.400 -0.037 0.000 0.864 143 E CB 0.117 29.799 29.700 -0.031 0.000 0.813 143 E HN 0.399 nan 8.360 nan 0.000 0.514 144 R N 1.078 121.551 120.500 -0.044 0.000 2.549 144 R HA 0.207 4.550 4.340 0.004 0.000 0.259 144 R C -0.106 176.169 176.300 -0.042 0.000 1.095 144 R CA -0.630 55.439 56.100 -0.052 0.000 1.148 144 R CB 0.579 30.843 30.300 -0.062 0.000 1.181 144 R HN -0.026 nan 8.270 nan 0.000 0.571 145 D N 0.315 120.699 120.400 -0.026 0.000 2.432 145 D HA 0.326 4.968 4.640 0.004 0.000 0.258 145 D C -0.258 176.065 176.300 0.039 0.000 1.146 145 D CA -0.238 53.787 54.000 0.042 0.000 1.015 145 D CB 0.998 41.864 40.800 0.111 0.000 1.107 145 D HN 0.201 nan 8.370 nan 0.000 0.529 146 I N 0.589 121.182 120.570 0.039 0.000 2.382 146 I HA 0.258 4.430 4.170 0.004 0.000 0.286 146 I C 0.288 176.214 176.117 -0.318 0.000 1.002 146 I CA -0.572 60.656 61.300 -0.120 0.000 1.135 146 I CB 1.481 39.410 38.000 -0.118 0.000 1.288 146 I HN -0.022 nan 8.210 nan 0.000 0.448 147 R N 6.689 126.858 120.500 -0.551 0.000 2.265 147 R HA 0.499 4.841 4.340 0.004 0.000 0.319 147 R C -0.827 175.182 176.300 -0.485 0.000 1.006 147 R CA -0.671 54.869 56.100 -0.933 0.000 0.880 147 R CB 0.773 30.516 30.300 -0.928 0.000 1.077 147 R HN 0.483 nan 8.270 nan 0.000 0.454 148 I N 4.490 124.789 120.570 -0.452 0.000 2.278 148 I HA 0.053 4.226 4.170 0.004 0.000 0.296 148 I C 1.004 177.063 176.117 -0.096 0.000 1.121 148 I CA 0.277 61.424 61.300 -0.255 0.000 1.267 148 I CB 0.648 38.477 38.000 -0.286 0.000 1.447 148 I HN 0.741 nan 8.210 nan 0.000 0.509 149 S N 4.213 119.934 115.700 0.035 0.000 2.383 149 S HA 0.137 4.610 4.470 0.004 0.000 0.227 149 S C 1.110 175.824 174.600 0.191 0.000 1.026 149 S CA 0.940 59.242 58.200 0.170 0.000 0.981 149 S CB 0.074 63.447 63.200 0.289 0.000 0.818 149 S HN 0.980 nan 8.310 nan 0.000 0.472 150 G N -0.634 108.266 108.800 0.166 0.000 2.331 150 G HA2 0.340 4.302 3.960 0.004 0.000 0.402 150 G HA3 0.340 4.302 3.960 0.004 0.000 0.402 150 G C -0.097 174.915 174.900 0.187 0.000 1.275 150 G CA -0.624 44.584 45.100 0.178 0.000 1.003 150 G HN 0.530 nan 8.290 nan 0.000 0.500 151 G N -1.032 107.871 108.800 0.171 0.000 2.546 151 G HA2 0.633 4.595 3.960 0.004 0.000 0.239 151 G HA3 0.633 4.595 3.960 0.004 0.000 0.239 151 G C 1.695 176.670 174.900 0.125 0.000 1.476 151 G CA 1.414 46.609 45.100 0.160 0.000 1.064 151 G HN 1.936 nan 8.290 nan 0.000 0.561 152 A N -0.414 122.470 122.820 0.107 0.000 1.908 152 A HA -0.150 4.172 4.320 0.004 0.000 0.218 152 A C 2.157 179.780 177.584 0.064 0.000 1.181 152 A CA 2.333 54.409 52.037 0.064 0.000 0.627 152 A CB -0.879 18.157 19.000 0.059 0.000 0.818 152 A HN 0.668 nan 8.150 nan 0.000 0.445 153 N N -0.242 118.505 118.700 0.079 0.000 2.104 153 N HA -0.139 4.603 4.740 0.004 0.000 0.190 153 N C 1.416 176.972 175.510 0.078 0.000 1.024 153 N CA 1.925 55.019 53.050 0.072 0.000 0.853 153 N CB -0.271 38.261 38.487 0.074 0.000 1.008 153 N HN 0.157 nan 8.380 nan 0.000 0.424 154 V N 0.573 120.553 119.914 0.108 0.000 2.379 154 V HA -0.136 3.987 4.120 0.004 0.000 0.245 154 V C 2.156 178.384 176.094 0.223 0.000 1.044 154 V CA 1.316 63.710 62.300 0.156 0.000 1.036 154 V CB -0.445 31.499 31.823 0.201 0.000 0.664 154 V HN 0.352 nan 8.190 nan 0.000 0.453 155 I N -0.295 120.380 120.570 0.175 0.000 2.226 155 I HA -0.323 3.849 4.170 0.004 0.000 0.245 155 I C 2.643 178.839 176.117 0.132 0.000 1.100 155 I CA 1.574 62.973 61.300 0.165 0.000 1.374 155 I CB -0.399 37.643 38.000 0.070 0.000 1.057 155 I HN 0.361 nan 8.210 nan 0.000 0.413 156 Q N 0.273 120.116 119.800 0.071 0.000 2.096 156 Q HA -0.283 4.060 4.340 0.004 0.000 0.204 156 Q C 2.272 178.290 176.000 0.029 0.000 0.982 156 Q CA 1.626 57.456 55.803 0.046 0.000 0.850 156 Q CB -0.156 28.603 28.738 0.035 0.000 0.901 156 Q HN 0.583 nan 8.270 nan 0.000 0.422 157 Q N -0.680 119.124 119.800 0.008 0.000 2.050 157 Q HA -0.181 4.161 4.340 0.004 0.000 0.202 157 Q C 1.682 177.602 176.000 -0.134 0.000 0.980 157 Q CA 1.406 57.156 55.803 -0.089 0.000 0.840 157 Q CB -0.110 28.518 28.738 -0.183 0.000 0.898 157 Q HN 0.439 nan 8.270 nan 0.000 0.424 158 Y N 0.590 120.911 120.300 0.035 0.000 2.224 158 Y HA -0.190 4.364 4.550 0.006 0.000 0.289 158 Y C 2.028 177.957 175.900 0.049 0.000 1.146 158 Y CA 0.922 59.047 58.100 0.042 0.000 1.182 158 Y CB -0.203 38.285 38.460 0.047 0.000 0.983 158 Y HN 0.070 nan 8.280 nan 0.000 0.524 159 L N -0.295 121.037 121.223 0.182 0.000 2.017 159 L HA -0.278 4.064 4.340 0.004 0.000 0.208 159 L C 2.070 178.957 176.870 0.029 0.000 1.073 159 L CA 1.351 56.277 54.840 0.143 0.000 0.745 159 L CB -0.541 41.615 42.059 0.161 0.000 0.894 159 L HN 0.242 nan 8.230 nan 0.000 0.432 160 N N 0.032 118.698 118.700 -0.056 0.000 2.289 160 N HA -0.115 4.628 4.740 0.004 0.000 0.184 160 N C 1.749 177.202 175.510 -0.095 0.000 1.016 160 N CA 1.118 54.036 53.050 -0.220 0.000 0.872 160 N CB -0.146 38.132 38.487 -0.348 0.000 0.973 160 N HN 0.328 nan 8.380 nan 0.000 0.433 161 L N -0.521 120.690 121.223 -0.020 0.000 2.554 161 L HA 0.135 4.478 4.340 0.004 0.000 0.226 161 L C 1.149 178.041 176.870 0.037 0.000 1.137 161 L CA 0.250 55.100 54.840 0.016 0.000 0.863 161 L CB -0.231 41.825 42.059 -0.005 0.000 0.985 161 L HN 0.176 nan 8.230 nan 0.000 0.451 162 G N 0.166 108.987 108.800 0.034 0.000 2.147 162 G HA2 -0.282 3.680 3.960 0.004 0.000 0.244 162 G HA3 -0.282 3.680 3.960 0.004 0.000 0.244 162 G C 0.583 175.523 174.900 0.068 0.000 1.005 162 G CA 0.256 45.370 45.100 0.024 0.000 0.713 162 G HN 0.348 nan 8.290 nan 0.000 0.515 163 L N -0.279 121.027 121.223 0.138 0.000 2.640 163 L HA 0.265 4.607 4.340 0.004 0.000 0.230 163 L C 0.912 177.898 176.870 0.192 0.000 1.123 163 L CA -0.084 54.865 54.840 0.181 0.000 0.900 163 L CB 0.712 42.937 42.059 0.276 0.000 1.146 163 L HN 0.121 nan 8.230 nan 0.000 0.484 164 V N 0.873 120.915 119.914 0.212 0.000 2.408 164 V HA 0.053 4.175 4.120 0.004 0.000 0.267 164 V C 0.631 176.906 176.094 0.301 0.000 1.047 164 V CA -0.148 62.304 62.300 0.253 0.000 0.937 164 V CB 1.135 33.153 31.823 0.325 0.000 0.999 164 V HN 0.175 nan 8.190 nan 0.000 0.472 165 D N 3.166 123.746 120.400 0.299 0.000 2.213 165 D HA 0.038 4.680 4.640 0.004 0.000 0.205 165 D C 0.527 177.069 176.300 0.403 0.000 0.961 165 D CA 0.973 55.183 54.000 0.350 0.000 0.853 165 D CB 0.681 41.715 40.800 0.390 0.000 0.967 165 D HN 0.689 nan 8.370 nan 0.000 0.496 166 E N -0.035 120.396 120.200 0.384 0.000 2.290 166 E HA 0.417 4.770 4.350 0.004 0.000 0.274 166 E C -1.397 175.372 176.600 0.282 0.000 0.889 166 E CA -0.717 55.883 56.400 0.333 0.000 0.760 166 E CB 2.800 32.656 29.700 0.260 0.000 1.206 166 E HN -0.160 nan 8.360 nan 0.000 0.419 167 L N 2.280 123.597 121.223 0.156 0.000 2.372 167 L HA 0.400 4.743 4.340 0.004 0.000 0.273 167 L C -1.267 175.690 176.870 0.144 0.000 0.989 167 L CA -0.186 54.691 54.840 0.062 0.000 0.841 167 L CB 1.303 43.175 42.059 -0.311 0.000 1.225 167 L HN 0.488 nan 8.230 nan 0.000 0.414 168 E N 6.156 126.462 120.200 0.177 0.000 2.176 168 E HA 0.585 4.938 4.350 0.004 0.000 0.267 168 E C -1.130 175.573 176.600 0.171 0.000 0.893 168 E CA -0.389 56.107 56.400 0.160 0.000 0.761 168 E CB 2.347 32.152 29.700 0.176 0.000 1.133 168 E HN 0.521 nan 8.360 nan 0.000 0.409 169 I N 2.064 122.719 120.570 0.142 0.000 2.478 169 I HA 0.354 4.526 4.170 0.004 0.000 0.287 169 I C -0.462 175.680 176.117 0.042 0.000 1.042 169 I CA -0.879 60.496 61.300 0.125 0.000 1.067 169 I CB 1.945 40.039 38.000 0.157 0.000 1.233 169 I HN 0.515 nan 8.210 nan 0.000 0.431 170 A N 7.047 129.879 122.820 0.019 0.000 2.415 170 A HA 0.458 4.780 4.320 0.004 0.000 0.309 170 A C -0.588 176.863 177.584 -0.221 0.000 1.356 170 A CA -0.288 51.595 52.037 -0.257 0.000 0.998 170 A CB -0.005 18.771 19.000 -0.373 0.000 1.145 170 A HN 0.595 nan 8.150 nan 0.000 0.545 171 L N 5.180 126.256 121.223 -0.245 0.000 2.315 171 L HA 0.360 4.703 4.340 0.004 0.000 0.283 171 L C -0.514 176.240 176.870 -0.193 0.000 1.089 171 L CA -0.056 54.692 54.840 -0.152 0.000 0.833 171 L CB 0.291 42.290 42.059 -0.100 0.000 1.170 171 L HN 0.516 nan 8.230 nan 0.000 0.442 172 I N 7.525 128.019 120.570 -0.127 0.000 2.412 172 I HA 0.365 4.537 4.170 0.004 0.000 0.296 172 I C -1.933 174.146 176.117 -0.062 0.000 0.987 172 I CA -2.474 58.770 61.300 -0.094 0.000 1.180 172 I CB 1.399 39.383 38.000 -0.028 0.000 1.340 172 I HN 0.489 nan 8.210 nan 0.000 0.455 173 P HA 0.116 nan 4.420 nan 0.000 0.228 173 P C -0.309 177.003 177.300 0.020 0.000 1.748 173 P CA 0.145 63.237 63.100 -0.013 0.000 0.909 173 P CB 0.478 32.171 31.700 -0.012 0.000 1.882 174 V N 2.128 122.053 119.914 0.019 0.000 2.735 174 V HA 0.448 4.571 4.120 0.004 0.000 0.310 174 V C -0.885 175.243 176.094 0.057 0.000 1.061 174 V CA -1.261 61.085 62.300 0.076 0.000 0.913 174 V CB 2.335 34.250 31.823 0.155 0.000 1.005 174 V HN -0.045 nan 8.190 nan 0.000 0.428 175 I N 7.241 127.898 120.570 0.145 0.000 2.354 175 I HA 0.306 4.479 4.170 0.004 0.000 0.286 175 I C 0.332 176.645 176.117 0.328 0.000 1.007 175 I CA -0.070 61.334 61.300 0.172 0.000 1.167 175 I CB 1.327 39.406 38.000 0.132 0.000 1.320 175 I HN 0.604 nan 8.210 nan 0.000 0.458 176 F N 3.607 123.614 119.950 0.095 0.000 2.335 176 F HA 0.118 4.648 4.527 0.004 0.000 0.296 176 F C 2.155 177.870 175.800 -0.142 0.000 1.091 176 F CA 0.787 58.770 58.000 -0.028 0.000 1.399 176 F CB -0.622 38.323 39.000 -0.092 0.000 1.067 176 F HN 0.725 nan 8.300 nan 0.000 0.520 177 G N -0.113 108.730 108.800 0.072 0.000 2.184 177 G HA2 -0.010 3.953 3.960 0.004 0.000 0.264 177 G HA3 -0.010 3.953 3.960 0.004 0.000 0.264 177 G C 0.606 175.387 174.900 -0.198 0.000 0.975 177 G CA 0.422 45.519 45.100 -0.005 0.000 0.642 177 G HN 0.991 nan 8.290 nan 0.000 0.536 178 G N -2.870 105.506 108.800 -0.707 0.000 2.313 178 G HA2 0.718 4.680 3.960 0.004 0.000 0.296 178 G HA3 0.718 4.680 3.960 0.004 0.000 0.296 178 G C 0.470 174.744 174.900 -1.043 0.000 1.356 178 G CA 1.251 45.891 45.100 -0.767 0.000 0.833 178 G HN 2.418 nan 8.290 nan 0.000 0.552 179 G N -0.743 107.810 108.800 -0.412 0.000 2.341 179 G HA2 0.293 4.255 3.960 0.004 0.000 0.196 179 G HA3 0.293 4.255 3.960 0.004 0.000 0.196 179 G C -0.967 174.119 174.900 0.310 0.000 1.231 179 G CA -0.351 44.714 45.100 -0.059 0.000 1.155 179 G HN 1.028 nan 8.290 nan 0.000 0.529 180 R N 0.792 121.552 120.500 0.433 0.000 2.204 180 R HA 0.465 4.808 4.340 0.004 0.000 0.341 180 R C 0.346 176.914 176.300 0.446 0.000 1.035 180 R CA -0.674 55.653 56.100 0.378 0.000 0.887 180 R CB 1.063 31.504 30.300 0.236 0.000 1.114 180 R HN 0.566 nan 8.270 nan 0.000 0.473 181 R N 2.279 122.955 120.500 0.294 0.000 2.347 181 R HA 0.004 4.347 4.340 0.004 0.000 0.304 181 R C 1.310 177.570 176.300 -0.067 0.000 1.072 181 R CA -0.264 55.773 56.100 -0.105 0.000 0.980 181 R CB 0.357 30.552 30.300 -0.175 0.000 0.986 181 R HN 0.492 nan 8.270 nan 0.000 0.448 182 L N 5.042 126.168 121.223 -0.162 0.000 1.988 182 L HA 0.126 4.469 4.340 0.004 0.000 0.207 182 L C 0.011 176.698 176.870 -0.306 0.000 1.071 182 L CA 1.754 56.425 54.840 -0.283 0.000 0.744 182 L CB -0.331 41.410 42.059 -0.530 0.000 0.893 182 L HN 0.641 nan 8.230 nan 0.000 0.433 183 F N 1.439 121.355 119.950 -0.057 0.000 2.499 183 F HA 0.435 4.965 4.527 0.004 0.000 0.353 183 F C 0.453 176.229 175.800 -0.039 0.000 1.196 183 F CA -0.225 57.750 58.000 -0.043 0.000 1.244 183 F CB -0.460 38.504 39.000 -0.060 0.000 1.577 183 F HN 0.214 nan 8.300 nan 0.000 0.614 184 E N 1.305 121.571 120.200 0.110 0.000 2.413 184 E HA 0.296 4.649 4.350 0.004 0.000 0.277 184 E C -0.212 176.433 176.600 0.075 0.000 0.958 184 E CA -0.616 55.832 56.400 0.081 0.000 0.779 184 E CB 1.095 30.831 29.700 0.059 0.000 1.278 184 E HN 0.334 nan 8.360 nan 0.000 0.456 185 N N 1.215 119.959 118.700 0.074 0.000 2.741 185 N HA -0.186 4.556 4.740 0.004 0.000 0.251 185 N C -0.592 174.961 175.510 0.073 0.000 1.112 185 N CA 0.948 54.044 53.050 0.077 0.000 0.750 185 N CB -1.508 37.023 38.487 0.073 0.000 1.119 185 N HN 0.443 nan 8.380 nan 0.000 0.561 186 L N 1.295 122.555 121.223 0.061 0.000 2.349 186 L HA 0.322 4.665 4.340 0.004 0.000 0.275 186 L C 0.977 177.869 176.870 0.036 0.000 1.115 186 L CA -0.483 54.361 54.840 0.007 0.000 0.820 186 L CB 0.618 42.701 42.059 0.039 0.000 1.135 186 L HN 0.246 nan 8.230 nan 0.000 0.445 187 H N -0.238 118.856 119.070 0.039 0.000 2.771 187 H HA 0.505 5.064 4.556 0.004 0.000 0.367 187 H C -0.890 174.448 175.328 0.017 0.000 1.172 187 H CA -1.174 54.889 56.048 0.024 0.000 1.186 187 H CB 0.849 30.622 29.762 0.018 0.000 1.790 187 H HN 0.343 nan 8.280 nan 0.000 0.556 188 E N 1.843 122.172 120.200 0.215 0.000 2.398 188 E HA 0.143 4.495 4.350 0.004 0.000 0.263 188 E C -2.030 174.707 176.600 0.228 0.000 1.046 188 E CA -1.645 54.839 56.400 0.140 0.000 0.908 188 E CB 0.240 29.990 29.700 0.083 0.000 0.963 188 E HN 0.586 nan 8.360 nan 0.000 0.431 189 P HA 0.134 nan 4.420 nan 0.000 0.271 189 P C -0.188 177.110 177.300 -0.004 0.000 1.220 189 P CA 0.048 63.170 63.100 0.037 0.000 0.768 189 P CB 0.448 32.157 31.700 0.015 0.000 0.848 190 L N 5.379 126.590 121.223 -0.019 0.000 2.418 190 L HA 0.346 4.689 4.340 0.004 0.000 0.265 190 L C -1.580 175.247 176.870 -0.071 0.000 1.143 190 L CA -1.909 52.907 54.840 -0.040 0.000 0.809 190 L CB -0.224 41.820 42.059 -0.026 0.000 1.124 190 L HN 0.300 nan 8.230 nan 0.000 0.456 191 P HA 0.172 nan 4.420 nan 0.000 0.274 191 P C -1.496 175.647 177.300 -0.262 0.000 1.231 191 P CA -0.436 62.551 63.100 -0.188 0.000 0.790 191 P CB 0.586 32.218 31.700 -0.113 0.000 0.951 192 Q N 0.959 120.488 119.800 -0.452 0.000 2.340 192 Q HA 0.621 4.963 4.340 0.004 0.000 0.268 192 Q C -1.175 174.496 176.000 -0.549 0.000 1.031 192 Q CA -0.359 55.243 55.803 -0.334 0.000 0.804 192 Q CB 1.724 30.349 28.738 -0.188 0.000 1.286 192 Q HN 0.351 nan 8.270 nan 0.000 0.448 193 F N 0.534 120.484 119.950 -0.000 0.000 2.613 193 F HA 0.557 5.087 4.527 0.004 0.000 0.314 193 F C -0.139 175.712 175.800 0.085 0.000 1.075 193 F CA -1.000 57.034 58.000 0.056 0.000 0.945 193 F CB 1.724 40.756 39.000 0.054 0.000 1.310 193 F HN 0.426 nan 8.300 nan 0.000 0.467 194 R N 0.824 121.536 120.500 0.353 0.000 2.832 194 R HA 0.816 5.158 4.340 0.004 0.000 0.271 194 R C -1.399 175.095 176.300 0.323 0.000 0.996 194 R CA -0.859 55.398 56.100 0.262 0.000 0.977 194 R CB 1.503 31.893 30.300 0.150 0.000 1.168 194 R HN 0.590 nan 8.270 nan 0.000 0.482 195 I N 1.823 122.523 120.570 0.218 0.000 2.471 195 I HA -0.002 4.171 4.170 0.004 0.000 0.286 195 I C 0.446 176.560 176.117 -0.006 0.000 1.079 195 I CA 0.300 61.623 61.300 0.039 0.000 1.398 195 I CB 1.119 39.117 38.000 -0.003 0.000 1.403 195 I HN 0.844 nan 8.210 nan 0.000 0.530 196 D N 4.574 124.935 120.400 -0.066 0.000 2.338 196 D HA 0.064 4.706 4.640 0.004 0.000 0.224 196 D C 0.545 176.804 176.300 -0.069 0.000 0.967 196 D CA 0.605 54.584 54.000 -0.035 0.000 0.896 196 D CB 0.616 41.415 40.800 -0.002 0.000 1.028 196 D HN 0.325 nan 8.370 nan 0.000 0.493 197 R N 0.007 120.433 120.500 -0.123 0.000 2.629 197 R HA 0.458 4.801 4.340 0.004 0.000 0.266 197 R C -2.315 173.900 176.300 -0.141 0.000 1.051 197 R CA -0.612 55.424 56.100 -0.106 0.000 0.895 197 R CB 1.343 31.594 30.300 -0.082 0.000 1.246 197 R HN -0.056 nan 8.270 nan 0.000 0.459 198 V N 4.242 124.094 119.914 -0.103 0.000 2.588 198 V HA 0.507 4.630 4.120 0.004 0.000 0.304 198 V C -0.874 175.188 176.094 -0.054 0.000 1.042 198 V CA -0.904 61.339 62.300 -0.094 0.000 0.877 198 V CB 1.779 33.547 31.823 -0.091 0.000 0.996 198 V HN 0.626 nan 8.190 nan 0.000 0.425 199 L N 4.874 126.082 121.223 -0.025 0.000 2.342 199 L HA 0.881 5.224 4.340 0.004 0.000 0.276 199 L C 0.281 177.164 176.870 0.021 0.000 0.997 199 L CA -0.197 54.646 54.840 0.005 0.000 0.838 199 L CB 1.083 43.149 42.059 0.012 0.000 1.224 199 L HN 0.775 nan 8.230 nan 0.000 0.416 200 A N 3.673 126.487 122.820 -0.011 0.000 2.340 200 A HA 0.789 5.112 4.320 0.004 0.000 0.268 200 A C -0.022 177.560 177.584 -0.004 0.000 1.100 200 A CA 0.283 52.299 52.037 -0.035 0.000 0.803 200 A CB 0.443 19.421 19.000 -0.037 0.000 1.043 200 A HN 0.960 nan 8.150 nan 0.000 0.488 201 S N 1.089 116.768 115.700 -0.033 0.000 2.607 201 S HA 0.671 5.144 4.470 0.004 0.000 0.273 201 S C -2.564 172.021 174.600 -0.024 0.000 1.148 201 S CA -0.941 57.260 58.200 0.001 0.000 0.833 201 S CB 1.216 64.454 63.200 0.062 0.000 1.130 201 S HN 0.276 nan 8.310 nan 0.000 0.470 202 P HA 0.015 nan 4.420 nan 0.000 0.219 202 P C 1.079 178.376 177.300 -0.004 0.000 1.146 202 P CA 1.565 64.667 63.100 0.003 0.000 0.808 202 P CB -0.048 31.665 31.700 0.022 0.000 0.779 203 T N -5.670 108.885 114.554 0.001 0.000 3.043 203 T HA 0.655 5.007 4.350 0.004 0.000 0.272 203 T C 0.303 174.959 174.700 -0.074 0.000 0.990 203 T CA -0.075 62.028 62.100 0.005 0.000 0.897 203 T CB 0.210 69.124 68.868 0.078 0.000 1.111 203 T HN 0.073 nan 8.240 nan 0.000 0.529 204 A N 0.566 123.263 122.820 -0.205 0.000 2.594 204 A HA 0.642 4.965 4.320 0.004 0.000 0.296 204 A C -0.744 176.492 177.584 -0.580 0.000 1.061 204 A CA -0.761 50.986 52.037 -0.483 0.000 0.689 204 A CB 1.189 19.657 19.000 -0.887 0.000 1.280 204 A HN 0.141 nan 8.150 nan 0.000 0.406 205 T N 2.954 117.179 114.554 -0.547 0.000 2.756 205 T HA 0.455 4.808 4.350 0.004 0.000 0.290 205 T C -0.758 173.626 174.700 -0.527 0.000 0.985 205 T CA -0.163 61.684 62.100 -0.421 0.000 0.955 205 T CB 0.127 68.864 68.868 -0.218 0.000 0.930 205 T HN 0.522 nan 8.240 nan 0.000 0.451 206 H N 4.185 123.119 119.070 -0.227 0.000 2.761 206 H HA 0.336 4.895 4.556 0.006 0.000 0.284 206 H C -0.191 175.031 175.328 -0.177 0.000 1.105 206 H CA -0.355 55.553 56.048 -0.233 0.000 1.352 206 H CB 0.503 30.113 29.762 -0.253 0.000 1.423 206 H HN 0.410 nan 8.280 nan 0.000 0.464 207 L N 3.428 124.600 121.223 -0.085 0.000 2.309 207 L HA 0.475 4.818 4.340 0.004 0.000 0.282 207 L C 0.643 177.364 176.870 -0.247 0.000 1.036 207 L CA -0.556 54.156 54.840 -0.213 0.000 0.806 207 L CB 1.647 43.609 42.059 -0.163 0.000 1.220 207 L HN 0.333 nan 8.230 nan 0.000 0.429 208 R N 2.538 122.807 120.500 -0.385 0.000 2.451 208 R HA 0.466 4.809 4.340 0.004 0.000 0.307 208 R C -1.721 174.333 176.300 -0.410 0.000 0.965 208 R CA -0.497 55.446 56.100 -0.261 0.000 0.865 208 R CB 1.015 31.244 30.300 -0.118 0.000 1.174 208 R HN 0.426 nan 8.270 nan 0.000 0.455 209 Y N 2.164 122.451 120.300 -0.021 0.000 2.457 209 Y HA 0.550 5.103 4.550 0.005 0.000 0.333 209 Y C -0.109 175.858 175.900 0.112 0.000 1.119 209 Y CA -0.770 57.325 58.100 -0.009 0.000 1.143 209 Y CB 2.247 40.562 38.460 -0.242 0.000 1.230 209 Y HN 0.151 nan 8.280 nan 0.000 0.469 210 V N 2.625 122.800 119.914 0.434 0.000 2.709 210 V HA 0.406 4.529 4.120 0.004 0.000 0.308 210 V C -0.208 176.170 176.094 0.472 0.000 1.062 210 V CA -1.458 61.092 62.300 0.417 0.000 0.901 210 V CB 1.831 33.799 31.823 0.243 0.000 1.003 210 V HN 0.711 nan 8.190 nan 0.000 0.425 211 R N 3.090 123.797 120.500 0.345 0.000 2.640 211 R HA 0.212 4.554 4.340 0.004 0.000 0.270 211 R C -0.247 176.038 176.300 -0.024 0.000 1.024 211 R CA -0.078 56.016 56.100 -0.011 0.000 1.085 211 R CB 0.284 30.536 30.300 -0.081 0.000 0.963 211 R HN 0.631 nan 8.270 nan 0.000 0.426 212 L N 0.000 121.160 121.223 -0.104 0.000 2.949 212 L HA 0.000 4.343 4.340 0.004 0.000 0.249 212 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 212 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502