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 3mk3_1_N DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 4.993 123.692 118.700 -0.001 0.000 2.509 2 N HA 0.820 5.560 4.740 0.001 0.000 0.287 2 N C -1.332 174.177 175.510 -0.001 0.000 1.121 2 N CA -0.685 52.365 53.050 -0.001 0.000 0.977 2 N CB 1.631 40.118 38.487 -0.001 0.000 1.167 2 N HN 0.634 nan 8.380 nan 0.000 0.476 3 I N 0.920 121.489 120.570 -0.001 0.000 2.730 3 I HA 0.369 4.540 4.170 0.001 0.000 0.298 3 I C -0.736 175.380 176.117 -0.000 0.000 1.089 3 I CA -1.003 60.297 61.300 -0.001 0.000 1.041 3 I CB 2.224 40.223 38.000 -0.001 0.000 1.235 3 I HN 0.512 nan 8.210 nan 0.000 0.423 4 I N 5.099 125.669 120.570 -0.000 0.000 2.411 4 I HA 0.353 4.524 4.170 0.001 0.000 0.284 4 I C -0.666 175.451 176.117 0.000 0.000 1.012 4 I CA -0.691 60.609 61.300 -0.000 0.000 1.119 4 I CB 1.215 39.215 38.000 -0.000 0.000 1.261 4 I HN 0.366 nan 8.210 nan 0.000 0.448 5 K N 5.648 126.048 120.400 0.000 0.000 2.358 5 K HA 0.744 5.065 4.320 0.001 0.000 0.260 5 K C -0.511 176.089 176.600 0.001 0.000 0.956 5 K CA -0.502 55.786 56.287 0.000 0.000 0.834 5 K CB 2.836 35.336 32.500 0.000 0.000 1.102 5 K HN 0.646 nan 8.250 nan 0.000 0.431 6 A N 2.858 125.679 122.820 0.001 0.000 2.256 6 A HA 0.355 4.676 4.320 0.001 0.000 0.318 6 A C -0.312 177.273 177.584 0.001 0.000 1.103 6 A CA -0.666 51.372 52.037 0.001 0.000 0.860 6 A CB 0.645 19.646 19.000 0.002 0.000 1.182 6 A HN 0.864 nan 8.150 nan 0.000 0.501 7 N N -0.874 117.826 118.700 0.002 0.000 2.432 7 N HA 0.367 5.107 4.740 0.001 0.000 0.292 7 N C 0.681 176.192 175.510 0.002 0.000 1.193 7 N CA -0.045 53.006 53.050 0.001 0.000 0.878 7 N CB 1.934 40.422 38.487 0.001 0.000 1.252 7 N HN 0.473 nan 8.380 nan 0.000 0.520 8 V N -0.815 119.100 119.914 0.001 0.000 3.235 8 V HA 0.353 4.474 4.120 0.001 0.000 0.259 8 V C 0.924 177.019 176.094 0.001 0.000 1.133 8 V CA 0.224 62.524 62.300 0.001 0.000 1.128 8 V CB -0.779 31.044 31.823 -0.000 0.000 0.757 8 V HN 0.590 nan 8.190 nan 0.000 0.469 9 A N 0.753 123.574 122.820 0.001 0.000 2.454 9 A HA 0.761 5.082 4.320 0.001 0.000 0.260 9 A C 0.405 177.991 177.584 0.003 0.000 1.106 9 A CA 0.519 52.557 52.037 0.002 0.000 0.780 9 A CB -0.091 18.910 19.000 0.002 0.000 1.044 9 A HN 1.729 nan 8.150 nan 0.000 0.498 10 A N 4.778 127.601 122.820 0.004 0.000 2.893 10 A HA 0.590 4.911 4.320 0.001 0.000 0.298 10 A C -2.143 175.445 177.584 0.007 0.000 1.227 10 A CA -0.537 51.503 52.037 0.005 0.000 0.845 10 A CB 0.683 19.686 19.000 0.006 0.000 1.430 10 A HN 0.512 nan 8.150 nan 0.000 0.493 11 P HA -0.016 nan 4.420 nan 0.000 0.221 11 P C 0.217 177.521 177.300 0.008 0.000 1.155 11 P CA 1.045 64.149 63.100 0.006 0.000 0.812 11 P CB 0.277 31.980 31.700 0.004 0.000 0.801 12 D N 0.113 120.517 120.400 0.006 0.000 2.323 12 D HA 0.188 4.829 4.640 0.001 0.000 0.239 12 D C 0.787 177.092 176.300 0.008 0.000 1.129 12 D CA 0.215 54.218 54.000 0.005 0.000 0.865 12 D CB -0.163 40.639 40.800 0.002 0.000 0.913 12 D HN 0.164 nan 8.370 nan 0.000 0.517 13 A N 0.260 123.088 122.820 0.014 0.000 2.293 13 A HA 0.746 5.066 4.320 0.001 0.000 0.302 13 A C 0.570 178.175 177.584 0.036 0.000 1.119 13 A CA -0.529 51.522 52.037 0.023 0.000 0.823 13 A CB 0.651 19.665 19.000 0.024 0.000 1.097 13 A HN 0.201 nan 8.150 nan 0.000 0.491 14 R N 0.876 121.410 120.500 0.056 0.000 2.409 14 R HA 0.632 4.973 4.340 0.001 0.000 0.313 14 R C -1.276 175.142 176.300 0.197 0.000 0.953 14 R CA -0.426 55.737 56.100 0.104 0.000 0.849 14 R CB 0.746 31.079 30.300 0.056 0.000 1.171 14 R HN 0.951 nan 8.270 nan 0.000 0.458 15 V N 1.225 121.236 119.914 0.163 0.000 2.628 15 V HA 0.876 4.997 4.120 0.001 0.000 0.306 15 V C 0.203 176.270 176.094 -0.046 0.000 1.045 15 V CA -0.960 61.388 62.300 0.080 0.000 0.905 15 V CB 1.909 33.739 31.823 0.013 0.000 0.997 15 V HN 1.108 nan 8.190 nan 0.000 0.436 16 A N 5.422 128.085 122.820 -0.261 0.000 2.318 16 A HA 0.880 5.200 4.320 0.001 0.000 0.324 16 A C -0.770 176.635 177.584 -0.299 0.000 1.170 16 A CA -0.504 51.238 52.037 -0.492 0.000 0.810 16 A CB 0.632 18.998 19.000 -1.056 0.000 1.198 16 A HN 0.761 nan 8.150 nan 0.000 0.484 17 I N 2.369 122.780 120.570 -0.265 0.000 2.378 17 I HA 0.360 4.531 4.170 0.001 0.000 0.291 17 I C 0.130 176.080 176.117 -0.278 0.000 0.992 17 I CA -0.340 60.815 61.300 -0.241 0.000 1.154 17 I CB 2.271 40.133 38.000 -0.230 0.000 1.315 17 I HN 0.715 nan 8.210 nan 0.000 0.448 18 T N 4.989 119.392 114.554 -0.252 0.000 2.770 18 T HA 0.664 5.015 4.350 0.001 0.000 0.283 18 T C -0.392 174.142 174.700 -0.276 0.000 0.988 18 T CA -0.576 61.378 62.100 -0.243 0.000 0.957 18 T CB 1.258 70.026 68.868 -0.167 0.000 0.930 18 T HN 0.293 nan 8.240 nan 0.000 0.443 19 I N 2.270 122.614 120.570 -0.377 0.000 2.530 19 I HA 0.591 4.762 4.170 0.001 0.000 0.297 19 I C 0.260 176.290 176.117 -0.145 0.000 1.011 19 I CA -1.410 59.657 61.300 -0.388 0.000 1.107 19 I CB 2.022 39.516 38.000 -0.844 0.000 1.285 19 I HN 0.868 nan 8.210 nan 0.000 0.436 20 A N 5.905 128.715 122.820 -0.016 0.000 2.320 20 A HA 0.345 4.666 4.320 0.001 0.000 0.287 20 A C 1.161 178.930 177.584 0.310 0.000 1.181 20 A CA -0.576 51.551 52.037 0.149 0.000 0.831 20 A CB 0.391 19.463 19.000 0.120 0.000 1.102 20 A HN 0.924 nan 8.150 nan 0.000 0.513 21 R N 2.539 123.295 120.500 0.427 0.000 2.119 21 R HA -0.006 4.335 4.340 0.001 0.000 0.222 21 R C 0.167 176.687 176.300 0.366 0.000 1.088 21 R CA 0.284 56.651 56.100 0.445 0.000 0.984 21 R CB -0.230 30.236 30.300 0.277 0.000 0.884 21 R HN 0.463 nan 8.270 nan 0.000 0.447 22 F N 3.857 123.898 119.950 0.152 0.000 2.612 22 F HA 0.004 4.532 4.527 0.001 0.000 0.389 22 F C 0.125 176.003 175.800 0.129 0.000 1.055 22 F CA 0.196 58.268 58.000 0.120 0.000 1.232 22 F CB -0.166 38.900 39.000 0.110 0.000 1.044 22 F HN 0.318 nan 8.300 nan 0.000 0.560 23 N N 2.505 121.558 118.700 0.588 0.000 2.882 23 N HA -0.277 4.463 4.740 0.001 0.000 0.249 23 N C 1.412 177.081 175.510 0.265 0.000 1.079 23 N CA 1.196 54.407 53.050 0.268 0.000 0.800 23 N CB -1.343 37.157 38.487 0.021 0.000 1.124 23 N HN 0.855 nan 8.380 nan 0.000 0.557 24 Q N -0.749 119.230 119.800 0.299 0.000 2.234 24 Q HA -0.150 4.190 4.340 0.001 0.000 0.206 24 Q C 1.790 177.927 176.000 0.229 0.000 0.980 24 Q CA 1.492 57.460 55.803 0.274 0.000 0.869 24 Q CB -0.519 28.369 28.738 0.250 0.000 0.912 24 Q HN 0.472 nan 8.270 nan 0.000 0.436 25 F N 0.911 120.926 119.950 0.108 0.000 2.147 25 F HA -0.212 4.316 4.527 0.001 0.000 0.301 25 F C 1.584 177.423 175.800 0.066 0.000 1.084 25 F CA 1.690 59.736 58.000 0.076 0.000 1.268 25 F CB 0.047 39.086 39.000 0.066 0.000 1.009 25 F HN 0.113 nan 8.300 nan 0.000 0.486 26 I N -0.670 120.065 120.570 0.276 0.000 2.729 26 I HA -0.174 3.996 4.170 0.001 0.000 0.256 26 I C 1.881 178.037 176.117 0.065 0.000 1.115 26 I CA 0.395 61.787 61.300 0.154 0.000 1.446 26 I CB -0.465 37.641 38.000 0.176 0.000 1.176 26 I HN -0.032 nan 8.210 nan 0.000 0.446 27 N N 1.170 119.926 118.700 0.094 0.000 2.258 27 N HA -0.207 4.533 4.740 0.001 0.000 0.187 27 N C 1.282 176.828 175.510 0.061 0.000 1.012 27 N CA 1.327 54.415 53.050 0.063 0.000 0.870 27 N CB -0.452 38.098 38.487 0.106 0.000 0.977 27 N HN 0.330 nan 8.380 nan 0.000 0.434 28 D N 0.067 120.522 120.400 0.092 0.000 2.092 28 D HA -0.107 4.533 4.640 0.001 0.000 0.193 28 D C 1.882 178.187 176.300 0.008 0.000 0.994 28 D CA 0.935 54.986 54.000 0.084 0.000 0.828 28 D CB -0.408 40.411 40.800 0.032 0.000 0.963 28 D HN 0.113 nan 8.370 nan 0.000 0.450 29 S N -0.357 115.320 115.700 -0.038 0.000 2.382 29 S HA -0.112 4.358 4.470 0.001 0.000 0.228 29 S C 1.918 176.499 174.600 -0.032 0.000 1.027 29 S CA 0.290 58.463 58.200 -0.044 0.000 0.991 29 S CB -0.230 62.935 63.200 -0.060 0.000 0.823 29 S HN 0.037 nan 8.310 nan 0.000 0.469 30 L N 1.344 122.549 121.223 -0.029 0.000 2.013 30 L HA -0.062 4.279 4.340 0.001 0.000 0.212 30 L C 2.226 179.059 176.870 -0.062 0.000 1.073 30 L CA 1.529 56.341 54.840 -0.045 0.000 0.753 30 L CB -1.092 40.934 42.059 -0.054 0.000 0.890 30 L HN 0.373 nan 8.230 nan 0.000 0.432 31 L N -0.414 120.770 121.223 -0.066 0.000 1.948 31 L HA -0.228 4.113 4.340 0.001 0.000 0.212 31 L C 2.203 179.044 176.870 -0.048 0.000 1.074 31 L CA 1.940 56.732 54.840 -0.081 0.000 0.753 31 L CB -1.268 40.744 42.059 -0.079 0.000 0.888 31 L HN 0.311 nan 8.230 nan 0.000 0.432 32 D N -0.181 120.205 120.400 -0.023 0.000 2.242 32 D HA -0.249 4.392 4.640 0.001 0.000 0.190 32 D C 2.040 178.326 176.300 -0.023 0.000 1.012 32 D CA 1.709 55.699 54.000 -0.016 0.000 0.875 32 D CB -0.859 39.932 40.800 -0.014 0.000 0.922 32 D HN 0.573 nan 8.370 nan 0.000 0.448 33 G N 0.597 109.380 108.800 -0.029 0.000 2.459 33 G HA2 -0.174 3.787 3.960 0.001 0.000 0.217 33 G HA3 -0.174 3.787 3.960 0.001 0.000 0.217 33 G C 1.753 176.634 174.900 -0.031 0.000 1.183 33 G CA 1.877 46.960 45.100 -0.027 0.000 0.776 33 G HN 0.468 nan 8.290 nan 0.000 0.552 34 A N 0.186 122.979 122.820 -0.044 0.000 1.865 34 A HA -0.006 4.315 4.320 0.001 0.000 0.217 34 A C 2.658 180.217 177.584 -0.041 0.000 1.191 34 A CA 2.438 54.445 52.037 -0.049 0.000 0.623 34 A CB -0.899 18.057 19.000 -0.074 0.000 0.826 34 A HN 0.386 nan 8.150 nan 0.000 0.444 35 V N 0.709 120.598 119.914 -0.042 0.000 2.231 35 V HA -0.342 3.779 4.120 0.001 0.000 0.248 35 V C 2.332 178.414 176.094 -0.019 0.000 1.054 35 V CA 2.700 64.981 62.300 -0.030 0.000 1.015 35 V CB -1.240 30.570 31.823 -0.023 0.000 0.638 35 V HN 0.785 nan 8.190 nan 0.000 0.444 36 D N 0.412 120.802 120.400 -0.016 0.000 2.106 36 D HA -0.224 4.417 4.640 0.001 0.000 0.191 36 D C 2.083 178.376 176.300 -0.011 0.000 0.997 36 D CA 1.884 55.877 54.000 -0.011 0.000 0.834 36 D CB -0.271 40.523 40.800 -0.010 0.000 0.956 36 D HN 0.396 nan 8.370 nan 0.000 0.448 37 A N 0.395 123.206 122.820 -0.015 0.000 1.859 37 A HA -0.232 4.089 4.320 0.001 0.000 0.218 37 A C 2.452 180.030 177.584 -0.011 0.000 1.209 37 A CA 1.981 54.010 52.037 -0.013 0.000 0.639 37 A CB -1.315 17.675 19.000 -0.017 0.000 0.835 37 A HN 0.427 nan 8.150 nan 0.000 0.450 38 L N -0.665 120.549 121.223 -0.015 0.000 1.976 38 L HA -0.292 4.049 4.340 0.001 0.000 0.223 38 L C 3.147 180.014 176.870 -0.005 0.000 1.081 38 L CA 2.564 57.397 54.840 -0.011 0.000 0.784 38 L CB -1.202 40.848 42.059 -0.016 0.000 0.896 38 L HN 0.773 nan 8.230 nan 0.000 0.438 39 T N -1.950 112.601 114.554 -0.005 0.000 2.612 39 T HA -0.283 4.068 4.350 0.001 0.000 0.259 39 T C 1.949 176.649 174.700 -0.001 0.000 1.065 39 T CA 1.303 63.403 62.100 -0.001 0.000 1.167 39 T CB -0.524 68.344 68.868 0.000 0.000 0.863 39 T HN 0.262 nan 8.240 nan 0.000 0.407 40 R N 0.373 120.872 120.500 -0.002 0.000 2.103 40 R HA -0.076 4.264 4.340 0.001 0.000 0.242 40 R C 2.300 178.599 176.300 -0.001 0.000 1.142 40 R CA 1.780 57.879 56.100 -0.002 0.000 0.960 40 R CB -0.293 30.006 30.300 -0.002 0.000 0.858 40 R HN 0.462 nan 8.270 nan 0.000 0.439 41 I N -0.634 119.935 120.570 -0.003 0.000 2.512 41 I HA 0.053 4.224 4.170 0.001 0.000 0.247 41 I C 2.228 178.344 176.117 -0.001 0.000 1.094 41 I CA 1.347 62.645 61.300 -0.002 0.000 1.427 41 I CB -1.184 36.814 38.000 -0.003 0.000 1.149 41 I HN 0.369 nan 8.210 nan 0.000 0.438 42 G N -0.415 108.384 108.800 -0.002 0.000 2.985 42 G HA2 -0.047 3.914 3.960 0.001 0.000 0.209 42 G HA3 -0.047 3.914 3.960 0.001 0.000 0.209 42 G C 0.800 175.701 174.900 0.002 0.000 1.165 42 G CA 0.087 45.187 45.100 -0.000 0.000 0.776 42 G HN 0.357 nan 8.290 nan 0.000 0.541 43 Q N -1.488 118.313 119.800 0.002 0.000 2.452 43 Q HA -0.168 4.173 4.340 0.001 0.000 0.248 43 Q C 0.433 176.436 176.000 0.005 0.000 0.874 43 Q CA 0.400 56.205 55.803 0.003 0.000 1.208 43 Q CB -2.182 26.558 28.738 0.003 0.000 1.569 43 Q HN 0.279 nan 8.270 nan 0.000 0.579 44 V N 1.294 121.211 119.914 0.005 0.000 2.585 44 V HA 0.083 4.204 4.120 0.001 0.000 0.296 44 V C 0.885 176.985 176.094 0.010 0.000 1.035 44 V CA -0.076 62.229 62.300 0.009 0.000 1.084 44 V CB 1.169 32.997 31.823 0.009 0.000 0.953 44 V HN 0.031 nan 8.190 nan 0.000 0.483 45 K N 4.599 125.006 120.400 0.012 0.000 2.339 45 K HA 0.081 4.401 4.320 0.001 0.000 0.286 45 K C 0.979 177.588 176.600 0.016 0.000 1.050 45 K CA -0.158 56.136 56.287 0.012 0.000 0.956 45 K CB 0.763 33.270 32.500 0.011 0.000 0.990 45 K HN 0.848 nan 8.250 nan 0.000 0.475 46 D N 1.834 122.243 120.400 0.015 0.000 2.338 46 D HA -0.109 4.531 4.640 0.001 0.000 0.239 46 D C -0.026 176.289 176.300 0.024 0.000 1.095 46 D CA 0.204 54.215 54.000 0.017 0.000 0.888 46 D CB 0.006 40.814 40.800 0.014 0.000 0.899 46 D HN 0.567 nan 8.370 nan 0.000 0.525 47 D N -1.128 119.287 120.400 0.025 0.000 2.398 47 D HA 0.006 4.647 4.640 0.001 0.000 0.210 47 D C 1.010 177.335 176.300 0.042 0.000 1.094 47 D CA -0.354 53.665 54.000 0.031 0.000 0.839 47 D CB -0.007 40.807 40.800 0.024 0.000 0.963 47 D HN -0.119 nan 8.370 nan 0.000 0.506 48 N N 0.346 119.073 118.700 0.044 0.000 2.299 48 N HA 0.160 4.901 4.740 0.001 0.000 0.187 48 N C -0.043 175.524 175.510 0.095 0.000 1.099 48 N CA 0.048 53.137 53.050 0.064 0.000 0.867 48 N CB 1.128 39.643 38.487 0.046 0.000 0.974 48 N HN 0.331 nan 8.380 nan 0.000 0.477 49 I N 1.590 122.197 120.570 0.061 0.000 2.325 49 I HA 0.075 4.245 4.170 0.001 0.000 0.291 49 I C 0.425 176.567 176.117 0.042 0.000 1.019 49 I CA -0.172 61.151 61.300 0.039 0.000 1.302 49 I CB 1.125 39.130 38.000 0.009 0.000 1.401 49 I HN -0.102 nan 8.210 nan 0.000 0.485 50 T N 4.323 118.888 114.554 0.019 0.000 2.863 50 T HA 0.655 5.005 4.350 0.001 0.000 0.285 50 T C -0.794 173.844 174.700 -0.103 0.000 1.009 50 T CA -0.637 61.463 62.100 0.001 0.000 0.989 50 T CB 1.813 70.737 68.868 0.094 0.000 1.004 50 T HN 0.186 nan 8.240 nan 0.000 0.455 51 V N 4.103 123.973 119.914 -0.074 0.000 2.409 51 V HA 0.565 4.685 4.120 0.001 0.000 0.291 51 V C -0.493 175.520 176.094 -0.135 0.000 1.020 51 V CA -0.701 61.507 62.300 -0.153 0.000 0.848 51 V CB 1.776 33.516 31.823 -0.138 0.000 0.990 51 V HN 0.903 nan 8.190 nan 0.000 0.430 52 V N 4.374 124.158 119.914 -0.217 0.000 2.326 52 V HA 0.368 4.488 4.120 0.001 0.000 0.281 52 V C -0.847 175.158 176.094 -0.148 0.000 1.015 52 V CA -0.799 61.436 62.300 -0.108 0.000 0.823 52 V CB 1.290 33.061 31.823 -0.086 0.000 1.009 52 V HN 0.899 nan 8.190 nan 0.000 0.436 53 W N 5.196 126.489 121.300 -0.012 0.000 2.419 53 W HA 0.516 5.177 4.660 0.001 0.000 0.312 53 W C 0.323 176.847 176.519 0.008 0.000 1.323 53 W CA -0.432 56.913 57.345 0.000 0.000 1.293 53 W CB 0.913 30.378 29.460 0.008 0.000 1.324 53 W HN 0.521 nan 8.180 nan 0.000 0.512 54 V N 3.172 123.197 119.914 0.185 0.000 2.834 54 V HA 0.514 4.635 4.120 0.001 0.000 0.313 54 V C -1.480 174.730 176.094 0.193 0.000 1.060 54 V CA -2.310 60.080 62.300 0.150 0.000 0.989 54 V CB 1.599 33.469 31.823 0.080 0.000 1.041 54 V HN 0.296 nan 8.190 nan 0.000 0.459 55 P HA 0.069 nan 4.420 nan 0.000 0.212 55 P C 0.735 178.171 177.300 0.227 0.000 1.180 55 P CA 1.583 64.785 63.100 0.169 0.000 0.906 55 P CB -0.001 31.772 31.700 0.121 0.000 0.782 56 G N -1.813 107.124 108.800 0.229 0.000 2.491 56 G HA2 0.445 4.405 3.960 0.001 0.000 0.327 56 G HA3 0.445 4.405 3.960 0.001 0.000 0.327 56 G C 0.961 175.988 174.900 0.212 0.000 1.189 56 G CA 0.124 45.400 45.100 0.293 0.000 0.956 56 G HN 0.200 nan 8.290 nan 0.000 0.491 57 A N -0.400 122.528 122.820 0.181 0.000 2.066 57 A HA -0.021 4.300 4.320 0.001 0.000 0.218 57 A C 1.869 179.523 177.584 0.116 0.000 1.157 57 A CA 1.319 53.411 52.037 0.092 0.000 0.670 57 A CB -0.583 18.433 19.000 0.026 0.000 0.804 57 A HN 0.754 nan 8.150 nan 0.000 0.453 58 Y N 1.447 121.772 120.300 0.041 0.000 2.403 58 Y HA -0.156 4.395 4.550 0.001 0.000 0.291 58 Y C 1.905 177.825 175.900 0.034 0.000 1.143 58 Y CA 1.775 59.893 58.100 0.031 0.000 1.257 58 Y CB 0.142 38.632 38.460 0.050 0.000 0.984 58 Y HN 0.436 nan 8.280 nan 0.000 0.550 59 E N -0.123 120.105 120.200 0.046 0.000 2.299 59 E HA -0.083 4.268 4.350 0.001 0.000 0.193 59 E C 2.336 178.897 176.600 -0.064 0.000 0.998 59 E CA 0.453 56.834 56.400 -0.031 0.000 0.851 59 E CB -0.574 29.162 29.700 0.059 0.000 0.795 59 E HN 0.504 nan 8.360 nan 0.000 0.492 60 L N 1.096 122.292 121.223 -0.046 0.000 2.054 60 L HA -0.234 4.106 4.340 0.001 0.000 0.220 60 L C -0.443 176.383 176.870 -0.073 0.000 1.081 60 L CA 2.078 56.882 54.840 -0.061 0.000 0.780 60 L CB -2.043 39.978 42.059 -0.063 0.000 0.893 60 L HN 0.151 nan 8.230 nan 0.000 0.438 61 P HA -0.223 nan 4.420 nan 0.000 0.208 61 P C 2.009 179.265 177.300 -0.075 0.000 1.195 61 P CA 1.284 64.333 63.100 -0.084 0.000 0.927 61 P CB -0.051 31.576 31.700 -0.122 0.000 0.778 62 L N -1.059 120.109 121.223 -0.092 0.000 2.054 62 L HA -0.336 4.004 4.340 0.001 0.000 0.220 62 L C 2.240 179.087 176.870 -0.038 0.000 1.081 62 L CA 2.451 57.255 54.840 -0.060 0.000 0.780 62 L CB -1.133 40.892 42.059 -0.058 0.000 0.893 62 L HN -0.017 nan 8.230 nan 0.000 0.438 63 A N -0.563 122.233 122.820 -0.040 0.000 1.865 63 A HA -0.284 4.037 4.320 0.001 0.000 0.217 63 A C 2.322 179.880 177.584 -0.044 0.000 1.191 63 A CA 2.768 54.785 52.037 -0.033 0.000 0.623 63 A CB -1.136 17.842 19.000 -0.036 0.000 0.826 63 A HN 0.622 nan 8.150 nan 0.000 0.444 64 T N -1.896 112.624 114.554 -0.056 0.000 2.867 64 T HA -0.161 4.190 4.350 0.001 0.000 0.268 64 T C 1.733 176.416 174.700 -0.029 0.000 1.057 64 T CA 1.657 63.721 62.100 -0.059 0.000 1.136 64 T CB -0.355 68.475 68.868 -0.063 0.000 0.874 64 T HN 0.633 nan 8.240 nan 0.000 0.466 65 E N 1.444 121.630 120.200 -0.023 0.000 2.033 65 E HA -0.171 4.180 4.350 0.001 0.000 0.199 65 E C 2.538 179.143 176.600 0.007 0.000 1.011 65 E CA 1.353 57.747 56.400 -0.009 0.000 0.815 65 E CB -0.704 28.987 29.700 -0.016 0.000 0.755 65 E HN 0.620 nan 8.360 nan 0.000 0.451 66 A N 1.365 124.190 122.820 0.008 0.000 1.896 66 A HA -0.259 4.062 4.320 0.001 0.000 0.220 66 A C 2.317 179.935 177.584 0.057 0.000 1.206 66 A CA 2.109 54.162 52.037 0.026 0.000 0.647 66 A CB -1.099 17.915 19.000 0.023 0.000 0.828 66 A HN 0.406 nan 8.150 nan 0.000 0.455 67 L N -1.354 119.902 121.223 0.054 0.000 2.083 67 L HA -0.213 4.128 4.340 0.001 0.000 0.209 67 L C 3.093 180.072 176.870 0.183 0.000 1.083 67 L CA 1.206 56.122 54.840 0.127 0.000 0.752 67 L CB -0.687 41.339 42.059 -0.055 0.000 0.899 67 L HN 0.502 nan 8.230 nan 0.000 0.433 68 A N -0.228 122.645 122.820 0.089 0.000 1.897 68 A HA -0.128 4.193 4.320 0.001 0.000 0.215 68 A C 2.305 179.928 177.584 0.065 0.000 1.181 68 A CA 1.039 53.126 52.037 0.082 0.000 0.620 68 A CB -0.212 18.812 19.000 0.040 0.000 0.821 68 A HN 0.187 nan 8.150 nan 0.000 0.443 69 K N 0.370 120.798 120.400 0.047 0.000 2.147 69 K HA -0.124 4.197 4.320 0.001 0.000 0.205 69 K C 2.253 178.872 176.600 0.032 0.000 1.049 69 K CA 1.361 57.667 56.287 0.031 0.000 0.936 69 K CB -0.667 31.847 32.500 0.023 0.000 0.722 69 K HN 0.519 nan 8.250 nan 0.000 0.446 70 S N 0.112 115.843 115.700 0.053 0.000 2.419 70 S HA -0.149 4.322 4.470 0.001 0.000 0.235 70 S C 1.656 176.253 174.600 -0.005 0.000 1.019 70 S CA 1.951 60.172 58.200 0.036 0.000 0.982 70 S CB -0.425 62.823 63.200 0.080 0.000 0.789 70 S HN 0.545 nan 8.310 nan 0.000 0.490 71 G N 0.099 108.907 108.800 0.014 0.000 2.228 71 G HA2 -0.410 3.551 3.960 0.001 0.000 0.270 71 G HA3 -0.410 3.551 3.960 0.001 0.000 0.270 71 G C 1.038 175.885 174.900 -0.089 0.000 0.976 71 G CA 1.264 46.355 45.100 -0.016 0.000 0.636 71 G HN 1.154 nan 8.290 nan 0.000 0.542 72 K N -1.107 119.170 120.400 -0.204 0.000 2.362 72 K HA 0.347 4.668 4.320 0.001 0.000 0.200 72 K C 0.805 177.021 176.600 -0.641 0.000 1.046 72 K CA 1.553 57.553 56.287 -0.480 0.000 0.952 72 K CB -0.322 31.760 32.500 -0.697 0.000 0.753 72 K HN 0.740 nan 8.250 nan 0.000 0.466 73 Y N -0.668 119.627 120.300 -0.008 0.000 2.509 73 Y HA 0.338 4.888 4.550 0.001 0.000 0.341 73 Y C 0.680 176.574 175.900 -0.010 0.000 1.038 73 Y CA -1.498 56.596 58.100 -0.010 0.000 1.089 73 Y CB 2.178 40.630 38.460 -0.014 0.000 1.241 73 Y HN 0.017 nan 8.280 nan 0.000 0.468 74 D N 1.042 121.533 120.400 0.151 0.000 2.333 74 D HA 0.326 4.966 4.640 0.001 0.000 0.208 74 D C -0.006 176.333 176.300 0.066 0.000 0.984 74 D CA 0.726 54.773 54.000 0.077 0.000 0.873 74 D CB 0.599 41.430 40.800 0.050 0.000 0.935 74 D HN 0.536 nan 8.370 nan 0.000 0.521 75 A N -0.041 122.826 122.820 0.078 0.000 2.581 75 A HA 0.447 4.768 4.320 0.001 0.000 0.294 75 A C -1.573 176.008 177.584 -0.005 0.000 1.035 75 A CA -0.606 51.450 52.037 0.033 0.000 0.684 75 A CB 1.159 20.169 19.000 0.017 0.000 1.282 75 A HN -0.111 nan 8.150 nan 0.000 0.417 76 V N 1.357 121.250 119.914 -0.034 0.000 2.487 76 V HA 0.539 4.659 4.120 0.001 0.000 0.298 76 V C -0.290 175.758 176.094 -0.078 0.000 1.028 76 V CA -0.654 61.592 62.300 -0.091 0.000 0.860 76 V CB 1.653 33.415 31.823 -0.101 0.000 0.991 76 V HN 0.781 nan 8.190 nan 0.000 0.427 77 V N 4.153 124.004 119.914 -0.104 0.000 2.383 77 V HA 0.649 4.770 4.120 0.001 0.000 0.275 77 V C 0.577 176.592 176.094 -0.132 0.000 1.036 77 V CA -0.380 61.860 62.300 -0.099 0.000 0.889 77 V CB 1.464 33.227 31.823 -0.100 0.000 0.985 77 V HN 0.978 nan 8.190 nan 0.000 0.459 78 A N 6.648 129.394 122.820 -0.124 0.000 2.253 78 A HA 0.767 5.088 4.320 0.001 0.000 0.316 78 A C -0.893 176.565 177.584 -0.209 0.000 1.327 78 A CA -0.360 51.583 52.037 -0.157 0.000 0.917 78 A CB 0.182 19.107 19.000 -0.125 0.000 1.162 78 A HN 0.609 nan 8.150 nan 0.000 0.535 79 L N 2.412 123.509 121.223 -0.210 0.000 2.322 79 L HA 0.860 5.200 4.340 0.001 0.000 0.281 79 L C 0.575 177.335 176.870 -0.184 0.000 1.014 79 L CA 0.181 54.896 54.840 -0.208 0.000 0.815 79 L CB 1.494 43.429 42.059 -0.206 0.000 1.247 79 L HN 0.933 nan 8.230 nan 0.000 0.421 80 G N 1.077 109.772 108.800 -0.175 0.000 2.547 80 G HA2 0.530 4.491 3.960 0.001 0.000 0.291 80 G HA3 0.530 4.491 3.960 0.001 0.000 0.291 80 G C -1.578 173.255 174.900 -0.113 0.000 1.471 80 G CA -0.445 44.585 45.100 -0.118 0.000 0.798 80 G HN 0.352 nan 8.290 nan 0.000 0.504 81 T N -0.084 114.429 114.554 -0.069 0.000 2.841 81 T HA 0.612 4.963 4.350 0.001 0.000 0.283 81 T C -0.813 173.841 174.700 -0.076 0.000 1.000 81 T CA -0.347 61.719 62.100 -0.057 0.000 0.977 81 T CB 1.776 70.632 68.868 -0.021 0.000 0.979 81 T HN 0.647 nan 8.240 nan 0.000 0.446 82 V N 5.060 124.957 119.914 -0.028 0.000 2.398 82 V HA 0.454 4.575 4.120 0.001 0.000 0.282 82 V C -0.341 175.863 176.094 0.183 0.000 1.014 82 V CA -0.727 61.577 62.300 0.006 0.000 0.838 82 V CB 1.000 32.788 31.823 -0.057 0.000 1.018 82 V HN 0.786 nan 8.190 nan 0.000 0.432 83 I N 3.900 124.540 120.570 0.116 0.000 2.385 83 I HA 0.471 4.642 4.170 0.001 0.000 0.294 83 I C 0.730 176.926 176.117 0.131 0.000 0.988 83 I CA -0.571 60.793 61.300 0.107 0.000 1.265 83 I CB 1.302 39.307 38.000 0.008 0.000 1.388 83 I HN 0.560 nan 8.210 nan 0.000 0.480 84 R N 4.123 124.536 120.500 -0.144 0.000 2.489 84 R HA 0.322 4.663 4.340 0.001 0.000 0.287 84 R C 0.165 176.384 176.300 -0.136 0.000 1.053 84 R CA 0.160 56.013 56.100 -0.412 0.000 1.036 84 R CB 0.610 30.340 30.300 -0.950 0.000 0.966 84 R HN 0.881 nan 8.270 nan 0.000 0.432 85 G N 1.416 110.203 108.800 -0.022 0.000 2.990 85 G HA2 0.323 4.284 3.960 0.001 0.000 0.208 85 G HA3 0.323 4.284 3.960 0.001 0.000 0.208 85 G C 0.573 175.471 174.900 -0.004 0.000 1.334 85 G CA -0.301 44.806 45.100 0.011 0.000 1.024 85 G HN 0.675 nan 8.290 nan 0.000 0.574 86 G N -1.143 107.667 108.800 0.017 0.000 2.484 86 G HA2 0.252 4.213 3.960 0.001 0.000 0.218 86 G HA3 0.252 4.213 3.960 0.001 0.000 0.218 86 G C 0.978 175.896 174.900 0.030 0.000 1.130 86 G CA 1.728 46.834 45.100 0.011 0.000 0.784 86 G HN 0.964 nan 8.290 nan 0.000 0.543 87 T N -3.775 110.817 114.554 0.065 0.000 2.938 87 T HA 0.632 4.983 4.350 0.001 0.000 0.285 87 T C 1.019 175.798 174.700 0.131 0.000 1.028 87 T CA 0.065 62.222 62.100 0.095 0.000 1.005 87 T CB 1.947 70.885 68.868 0.115 0.000 1.157 87 T HN 0.198 nan 8.240 nan 0.000 0.550 88 A N -0.565 122.340 122.820 0.142 0.000 2.302 88 A HA 0.102 4.423 4.320 0.001 0.000 0.219 88 A C 1.800 179.467 177.584 0.140 0.000 1.243 88 A CA 0.208 52.309 52.037 0.107 0.000 0.856 88 A CB -1.432 17.599 19.000 0.051 0.000 0.893 88 A HN 1.046 nan 8.150 nan 0.000 0.491 89 H N -0.706 118.457 119.070 0.156 0.000 2.387 89 H HA -0.233 4.324 4.556 0.001 0.000 0.299 89 H C 1.735 177.137 175.328 0.124 0.000 1.099 89 H CA 2.179 58.334 56.048 0.179 0.000 1.315 89 H CB -0.235 29.608 29.762 0.135 0.000 1.380 89 H HN 0.617 nan 8.280 nan 0.000 0.513 90 F N 1.935 121.892 119.950 0.011 0.000 2.115 90 F HA -0.257 4.270 4.527 0.001 0.000 0.300 90 F C 2.426 178.134 175.800 -0.153 0.000 1.092 90 F CA 2.155 60.116 58.000 -0.065 0.000 1.245 90 F CB -0.319 38.663 39.000 -0.029 0.000 0.995 90 F HN 0.154 nan 8.300 nan 0.000 0.481 91 E N -0.484 119.590 120.200 -0.210 0.000 2.051 91 E HA -0.223 4.128 4.350 0.001 0.000 0.192 91 E C 1.965 178.260 176.600 -0.508 0.000 0.991 91 E CA 2.120 58.251 56.400 -0.449 0.000 0.799 91 E CB -0.513 28.836 29.700 -0.586 0.000 0.748 91 E HN 0.630 nan 8.360 nan 0.000 0.449 92 Y N -1.106 119.086 120.300 -0.180 0.000 2.365 92 Y HA -0.022 4.529 4.550 0.001 0.000 0.293 92 Y C 2.096 177.892 175.900 -0.174 0.000 1.119 92 Y CA 0.397 58.402 58.100 -0.157 0.000 1.203 92 Y CB -0.471 37.900 38.460 -0.148 0.000 1.026 92 Y HN -0.071 nan 8.280 nan 0.000 0.549 93 V N 0.059 119.858 119.914 -0.192 0.000 2.221 93 V HA -0.296 3.825 4.120 0.001 0.000 0.242 93 V C 2.577 178.631 176.094 -0.067 0.000 1.041 93 V CA 1.930 64.158 62.300 -0.120 0.000 0.995 93 V CB -1.418 30.262 31.823 -0.238 0.000 0.635 93 V HN 0.391 nan 8.190 nan 0.000 0.448 94 A N 0.359 123.017 122.820 -0.270 0.000 1.986 94 A HA -0.133 4.188 4.320 0.001 0.000 0.220 94 A C 2.298 179.821 177.584 -0.102 0.000 1.171 94 A CA 2.167 54.065 52.037 -0.233 0.000 0.640 94 A CB -1.189 17.489 19.000 -0.537 0.000 0.811 94 A HN 0.584 nan 8.150 nan 0.000 0.451 95 G N -0.673 108.057 108.800 -0.118 0.000 2.454 95 G HA2 0.107 4.068 3.960 0.001 0.000 0.214 95 G HA3 0.107 4.068 3.960 0.001 0.000 0.214 95 G C 1.529 176.447 174.900 0.030 0.000 1.217 95 G CA 0.952 46.027 45.100 -0.042 0.000 0.799 95 G HN 0.751 nan 8.290 nan 0.000 0.538 96 G N 0.577 109.440 108.800 0.105 0.000 2.527 96 G HA2 0.145 4.106 3.960 0.001 0.000 0.219 96 G HA3 0.145 4.106 3.960 0.001 0.000 0.219 96 G C 1.641 176.568 174.900 0.046 0.000 1.117 96 G CA 1.514 46.693 45.100 0.131 0.000 0.759 96 G HN 0.685 nan 8.290 nan 0.000 0.556 97 A N 0.230 123.091 122.820 0.070 0.000 1.920 97 A HA 0.244 4.565 4.320 0.001 0.000 0.209 97 A C 2.528 180.203 177.584 0.151 0.000 1.229 97 A CA 1.565 53.644 52.037 0.069 0.000 0.671 97 A CB -0.657 18.393 19.000 0.083 0.000 0.886 97 A HN 0.373 nan 8.150 nan 0.000 0.461 98 S N 0.613 116.416 115.700 0.172 0.000 2.359 98 S HA -0.230 4.241 4.470 0.001 0.000 0.224 98 S C 1.749 176.319 174.600 -0.051 0.000 1.035 98 S CA 2.088 60.312 58.200 0.039 0.000 1.018 98 S CB -0.640 62.424 63.200 -0.227 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.382 119.060 118.700 -0.037 0.000 2.171 99 N HA 0.085 4.826 4.740 0.001 0.000 0.184 99 N C 2.065 177.561 175.510 -0.024 0.000 1.021 99 N CA 0.766 53.792 53.050 -0.040 0.000 0.854 99 N CB -0.621 37.850 38.487 -0.026 0.000 0.994 99 N HN 0.489 nan 8.380 nan 0.000 0.426 100 G N 1.732 110.520 108.800 -0.019 0.000 2.514 100 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 100 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 100 G C 1.437 176.325 174.900 -0.020 0.000 1.198 100 G CA 0.699 45.777 45.100 -0.037 0.000 0.780 100 G HN 0.129 nan 8.290 nan 0.000 0.565 101 L N 0.666 121.897 121.223 0.012 0.000 2.017 101 L HA -0.092 4.249 4.340 0.001 0.000 0.208 101 L C 3.466 180.349 176.870 0.021 0.000 1.073 101 L CA 1.129 55.990 54.840 0.035 0.000 0.745 101 L CB -0.466 41.665 42.059 0.121 0.000 0.894 101 L HN 0.330 nan 8.230 nan 0.000 0.432 102 A N -1.040 121.781 122.820 0.002 0.000 1.933 102 A HA -0.247 4.073 4.320 0.001 0.000 0.218 102 A C 2.533 180.105 177.584 -0.020 0.000 1.175 102 A CA 2.125 54.147 52.037 -0.024 0.000 0.628 102 A CB -0.700 18.260 19.000 -0.067 0.000 0.814 102 A HN 0.388 nan 8.150 nan 0.000 0.444 103 S N -0.666 115.022 115.700 -0.020 0.000 2.343 103 S HA -0.142 4.328 4.470 0.001 0.000 0.219 103 S C 1.942 176.535 174.600 -0.012 0.000 1.033 103 S CA 1.631 59.821 58.200 -0.017 0.000 1.014 103 S CB -0.611 62.578 63.200 -0.018 0.000 0.915 103 S HN 0.321 nan 8.310 nan 0.000 0.435 104 V N 2.418 122.325 119.914 -0.011 0.000 2.250 104 V HA -0.297 3.824 4.120 0.001 0.000 0.253 104 V C 2.836 178.929 176.094 -0.003 0.000 1.065 104 V CA 2.192 64.487 62.300 -0.008 0.000 1.039 104 V CB -1.439 30.378 31.823 -0.010 0.000 0.647 104 V HN 0.647 nan 8.190 nan 0.000 0.446 105 A N -0.919 121.900 122.820 -0.001 0.000 1.908 105 A HA -0.329 3.992 4.320 0.001 0.000 0.218 105 A C 2.263 179.847 177.584 -0.001 0.000 1.181 105 A CA 2.246 54.284 52.037 0.002 0.000 0.627 105 A CB -0.575 18.428 19.000 0.004 0.000 0.818 105 A HN 0.675 nan 8.150 nan 0.000 0.445 106 Q N -0.684 119.113 119.800 -0.005 0.000 2.167 106 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 106 Q C 0.990 176.987 176.000 -0.004 0.000 0.970 106 Q CA 1.760 57.559 55.803 -0.007 0.000 0.855 106 Q CB -0.099 28.633 28.738 -0.011 0.000 0.911 106 Q HN 0.608 nan 8.270 nan 0.000 0.438 107 D N -0.033 120.365 120.400 -0.004 0.000 2.162 107 D HA -0.094 4.546 4.640 0.001 0.000 0.205 107 D C 2.024 178.325 176.300 0.001 0.000 0.964 107 D CA 1.540 55.538 54.000 -0.002 0.000 0.847 107 D CB -0.246 40.552 40.800 -0.003 0.000 0.988 107 D HN 0.342 nan 8.370 nan 0.000 0.480 108 S N -0.500 115.202 115.700 0.004 0.000 2.489 108 S HA 0.156 4.626 4.470 0.001 0.000 0.228 108 S C 1.921 176.526 174.600 0.009 0.000 0.995 108 S CA 1.000 59.205 58.200 0.008 0.000 0.934 108 S CB -0.069 63.139 63.200 0.013 0.000 0.771 108 S HN 0.328 nan 8.310 nan 0.000 0.522 109 G N 0.492 109.296 108.800 0.006 0.000 2.196 109 G HA2 -0.272 3.689 3.960 0.001 0.000 0.268 109 G HA3 -0.272 3.689 3.960 0.001 0.000 0.268 109 G C 0.144 175.050 174.900 0.010 0.000 0.975 109 G CA 0.394 45.498 45.100 0.006 0.000 0.648 109 G HN 0.784 nan 8.290 nan 0.000 0.538 110 V N 1.959 121.882 119.914 0.014 0.000 2.583 110 V HA 0.402 4.522 4.120 0.001 0.000 0.287 110 V C -1.474 174.629 176.094 0.015 0.000 1.051 110 V CA -1.370 60.942 62.300 0.020 0.000 1.010 110 V CB 1.357 33.200 31.823 0.032 0.000 0.988 110 V HN 0.098 nan 8.190 nan 0.000 0.478 111 P HA 0.222 nan 4.420 nan 0.000 0.271 111 P C -0.881 176.425 177.300 0.009 0.000 1.220 111 P CA 0.032 63.139 63.100 0.011 0.000 0.768 111 P CB 0.647 32.353 31.700 0.011 0.000 0.848 112 V N 2.989 122.911 119.914 0.013 0.000 2.487 112 V HA 0.613 4.733 4.120 0.001 0.000 0.298 112 V C 0.155 176.270 176.094 0.036 0.000 1.028 112 V CA -0.909 61.400 62.300 0.015 0.000 0.860 112 V CB 1.606 33.440 31.823 0.019 0.000 0.991 112 V HN 0.593 nan 8.190 nan 0.000 0.427 113 A N 4.429 127.263 122.820 0.023 0.000 2.274 113 A HA 0.678 4.999 4.320 0.001 0.000 0.309 113 A C -0.720 176.906 177.584 0.069 0.000 1.226 113 A CA -0.290 51.771 52.037 0.040 0.000 0.853 113 A CB 0.151 19.152 19.000 0.001 0.000 1.146 113 A HN 0.800 nan 8.150 nan 0.000 0.518 114 F N 3.755 123.683 119.950 -0.037 0.000 2.499 114 F HA 0.483 5.011 4.527 0.002 0.000 0.353 114 F C 1.032 176.811 175.800 -0.035 0.000 1.196 114 F CA -0.365 57.612 58.000 -0.038 0.000 1.244 114 F CB 0.370 39.350 39.000 -0.033 0.000 1.577 114 F HN 0.510 nan 8.300 nan 0.000 0.614 115 G N 5.138 113.760 108.800 -0.297 0.000 4.198 115 G HA2 0.439 4.400 3.960 0.001 0.000 0.282 115 G HA3 0.439 4.400 3.960 0.001 0.000 0.282 115 G C -1.100 173.548 174.900 -0.420 0.000 1.262 115 G CA -0.284 44.654 45.100 -0.270 0.000 1.473 115 G HN 0.350 nan 8.290 nan 0.000 0.624 116 V N 1.679 121.125 119.914 -0.780 0.000 2.357 116 V HA 0.371 4.492 4.120 0.001 0.000 0.284 116 V C 0.378 176.272 176.094 -0.333 0.000 1.018 116 V CA -0.964 60.951 62.300 -0.643 0.000 0.841 116 V CB 1.506 32.775 31.823 -0.923 0.000 0.991 116 V HN 0.284 nan 8.190 nan 0.000 0.437 117 L N 4.681 125.812 121.223 -0.153 0.000 2.416 117 L HA 0.427 4.767 4.340 0.001 0.000 0.272 117 L C 0.498 177.382 176.870 0.025 0.000 1.161 117 L CA 0.203 55.023 54.840 -0.033 0.000 0.845 117 L CB 1.138 43.189 42.059 -0.013 0.000 1.119 117 L HN 0.840 nan 8.230 nan 0.000 0.464 118 T N -1.546 113.072 114.554 0.106 0.000 3.209 118 T HA 0.336 4.687 4.350 0.001 0.000 0.366 118 T C -0.056 174.793 174.700 0.247 0.000 1.293 118 T CA -0.839 61.389 62.100 0.214 0.000 1.417 118 T CB 0.598 69.592 68.868 0.209 0.000 1.013 118 T HN 0.666 nan 8.240 nan 0.000 0.572 119 T N -0.809 113.856 114.554 0.185 0.000 2.922 119 T HA 0.567 4.918 4.350 0.001 0.000 0.281 119 T C 0.602 175.276 174.700 -0.043 0.000 1.005 119 T CA -0.821 61.321 62.100 0.069 0.000 0.982 119 T CB 1.779 70.670 68.868 0.037 0.000 1.158 119 T HN 0.139 nan 8.240 nan 0.000 0.566 120 E N 0.250 120.396 120.200 -0.090 0.000 2.307 120 E HA 0.171 4.521 4.350 0.001 0.000 0.195 120 E C 0.849 177.381 176.600 -0.113 0.000 0.975 120 E CA 0.371 56.671 56.400 -0.167 0.000 0.878 120 E CB 0.329 29.950 29.700 -0.132 0.000 0.845 120 E HN 0.766 nan 8.360 nan 0.000 0.488 121 S N -0.698 114.966 115.700 -0.060 0.000 2.627 121 S HA 0.388 4.858 4.470 0.001 0.000 0.283 121 S C 0.759 175.347 174.600 -0.019 0.000 1.127 121 S CA -0.704 57.471 58.200 -0.041 0.000 0.863 121 S CB 1.030 64.210 63.200 -0.034 0.000 1.121 121 S HN -0.148 nan 8.310 nan 0.000 0.479 122 I N 1.158 121.717 120.570 -0.019 0.000 2.286 122 I HA -0.054 4.117 4.170 0.001 0.000 0.248 122 I C 2.650 178.772 176.117 0.008 0.000 1.115 122 I CA 1.711 63.007 61.300 -0.008 0.000 1.392 122 I CB -0.858 37.123 38.000 -0.031 0.000 1.065 122 I HN 0.953 nan 8.210 nan 0.000 0.418 123 E N 1.222 121.422 120.200 -0.000 0.000 2.065 123 E HA -0.300 4.051 4.350 0.001 0.000 0.201 123 E C 2.154 178.764 176.600 0.017 0.000 1.016 123 E CA 1.955 58.360 56.400 0.009 0.000 0.818 123 E CB -0.299 29.400 29.700 -0.001 0.000 0.749 123 E HN 0.573 nan 8.360 nan 0.000 0.453 124 Q N -0.421 119.385 119.800 0.010 0.000 2.079 124 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 124 Q C 2.282 178.297 176.000 0.025 0.000 0.974 124 Q CA 1.337 57.148 55.803 0.014 0.000 0.840 124 Q CB -0.255 28.488 28.738 0.008 0.000 0.898 124 Q HN 0.447 nan 8.270 nan 0.000 0.430 125 A N 1.382 124.219 122.820 0.030 0.000 1.883 125 A HA -0.197 4.124 4.320 0.001 0.000 0.217 125 A C 2.025 179.639 177.584 0.051 0.000 1.186 125 A CA 1.310 53.371 52.037 0.040 0.000 0.624 125 A CB -0.666 18.361 19.000 0.046 0.000 0.822 125 A HN 0.302 nan 8.150 nan 0.000 0.444 126 I N -0.061 120.547 120.570 0.065 0.000 2.335 126 I HA -0.239 3.932 4.170 0.001 0.000 0.251 126 I C 2.159 178.305 176.117 0.049 0.000 1.129 126 I CA 1.603 62.950 61.300 0.078 0.000 1.402 126 I CB -1.563 36.493 38.000 0.093 0.000 1.069 126 I HN 0.480 nan 8.210 nan 0.000 0.424 127 E N 0.787 121.009 120.200 0.037 0.000 2.204 127 E HA -0.154 4.197 4.350 0.001 0.000 0.194 127 E C 1.952 178.565 176.600 0.022 0.000 0.989 127 E CA 0.786 57.201 56.400 0.026 0.000 0.824 127 E CB 0.025 29.737 29.700 0.021 0.000 0.756 127 E HN 0.488 nan 8.360 nan 0.000 0.477 128 R N -0.523 119.990 120.500 0.022 0.000 2.362 128 R HA 0.226 4.567 4.340 0.001 0.000 0.227 128 R C 0.847 177.153 176.300 0.010 0.000 0.905 128 R CA 0.223 56.333 56.100 0.016 0.000 1.067 128 R CB 0.851 31.161 30.300 0.017 0.000 1.078 128 R HN -0.078 nan 8.270 nan 0.000 0.516 129 A N 0.662 123.491 122.820 0.015 0.000 2.684 129 A HA 0.450 4.770 4.320 0.001 0.000 0.288 129 A C 0.747 178.331 177.584 0.001 0.000 1.337 129 A CA 0.204 52.245 52.037 0.007 0.000 0.946 129 A CB 0.028 19.040 19.000 0.021 0.000 1.093 129 A HN 0.298 nan 8.150 nan 0.000 0.543 130 G N -0.646 108.155 108.800 0.002 0.000 2.245 130 G HA2 -0.008 3.952 3.960 0.001 0.000 0.130 130 G HA3 -0.008 3.952 3.960 0.001 0.000 0.130 130 G C 0.234 175.137 174.900 0.004 0.000 1.040 130 G CA 0.568 45.667 45.100 -0.002 0.000 0.713 130 G HN 1.401 nan 8.290 nan 0.000 0.488 131 T N -3.292 111.268 114.554 0.009 0.000 2.442 131 T HA 0.517 4.868 4.350 0.001 0.000 0.196 131 T C 1.567 176.273 174.700 0.010 0.000 0.744 131 T CA 0.670 62.777 62.100 0.012 0.000 1.320 131 T CB 0.417 69.296 68.868 0.019 0.000 1.899 131 T HN 0.062 nan 8.240 nan 0.000 0.464 132 K N 1.375 121.783 120.400 0.012 0.000 2.052 132 K HA -0.058 4.263 4.320 0.001 0.000 0.215 132 K C 1.857 178.463 176.600 0.009 0.000 1.053 132 K CA 1.822 58.115 56.287 0.010 0.000 0.934 132 K CB -0.637 31.869 32.500 0.011 0.000 0.717 132 K HN 0.604 nan 8.250 nan 0.000 0.450 133 A N 1.128 123.954 122.820 0.011 0.000 2.579 133 A HA 0.406 4.727 4.320 0.001 0.000 0.273 133 A C 0.706 178.295 177.584 0.009 0.000 1.363 133 A CA 0.363 52.406 52.037 0.011 0.000 0.953 133 A CB -0.759 18.249 19.000 0.013 0.000 1.034 133 A HN 0.448 nan 8.150 nan 0.000 0.536 134 G N 0.383 109.187 108.800 0.006 0.000 2.601 134 G HA2 -0.255 3.706 3.960 0.001 0.000 0.252 134 G HA3 -0.255 3.706 3.960 0.001 0.000 0.252 134 G C -0.221 174.680 174.900 0.001 0.000 1.294 134 G CA 0.035 45.137 45.100 0.003 0.000 0.912 134 G HN 0.788 nan 8.290 nan 0.000 0.574 135 N N 0.467 119.165 118.700 -0.004 0.000 2.576 135 N HA 0.279 5.020 4.740 0.001 0.000 0.269 135 N C 1.140 176.641 175.510 -0.015 0.000 1.058 135 N CA -0.509 52.536 53.050 -0.010 0.000 0.860 135 N CB 1.208 39.687 38.487 -0.013 0.000 1.249 135 N HN 0.555 nan 8.380 nan 0.000 0.525 136 K N 1.233 121.623 120.400 -0.016 0.000 2.281 136 K HA -0.090 4.231 4.320 0.001 0.000 0.203 136 K C 1.484 178.059 176.600 -0.040 0.000 1.046 136 K CA 1.110 57.384 56.287 -0.022 0.000 0.938 136 K CB 0.073 32.558 32.500 -0.026 0.000 0.737 136 K HN 0.617 nan 8.250 nan 0.000 0.458 137 G N 1.169 109.941 108.800 -0.047 0.000 2.484 137 G HA2 -0.272 3.689 3.960 0.001 0.000 0.215 137 G HA3 -0.272 3.689 3.960 0.001 0.000 0.215 137 G C 1.616 176.487 174.900 -0.048 0.000 1.219 137 G CA 1.085 46.149 45.100 -0.060 0.000 0.791 137 G HN 0.362 nan 8.290 nan 0.000 0.550 138 A N 0.517 123.316 122.820 -0.035 0.000 1.940 138 A HA -0.079 4.242 4.320 0.001 0.000 0.219 138 A C 2.183 179.754 177.584 -0.021 0.000 1.176 138 A CA 2.158 54.179 52.037 -0.027 0.000 0.631 138 A CB -0.470 18.518 19.000 -0.019 0.000 0.814 138 A HN 0.551 nan 8.150 nan 0.000 0.446 139 E N -0.163 120.027 120.200 -0.017 0.000 2.072 139 E HA -0.086 4.264 4.350 0.001 0.000 0.191 139 E C 2.111 178.706 176.600 -0.008 0.000 0.985 139 E CA 0.949 57.344 56.400 -0.008 0.000 0.801 139 E CB -0.253 29.446 29.700 -0.002 0.000 0.750 139 E HN 0.528 nan 8.360 nan 0.000 0.452 140 A N 1.280 124.089 122.820 -0.019 0.000 1.930 140 A HA -0.052 4.269 4.320 0.001 0.000 0.217 140 A C 2.399 179.969 177.584 -0.024 0.000 1.175 140 A CA 1.646 53.672 52.037 -0.019 0.000 0.627 140 A CB -0.720 18.252 19.000 -0.046 0.000 0.815 140 A HN 0.416 nan 8.150 nan 0.000 0.443 141 A N -0.490 122.310 122.820 -0.033 0.000 1.883 141 A HA -0.054 4.266 4.320 0.001 0.000 0.217 141 A C 2.035 179.608 177.584 -0.018 0.000 1.186 141 A CA 1.805 53.823 52.037 -0.032 0.000 0.624 141 A CB -0.581 18.398 19.000 -0.036 0.000 0.822 141 A HN 0.393 nan 8.150 nan 0.000 0.444 142 L N 0.410 121.625 121.223 -0.013 0.000 2.017 142 L HA -0.142 4.199 4.340 0.001 0.000 0.208 142 L C 3.034 179.902 176.870 -0.002 0.000 1.073 142 L CA 2.620 57.456 54.840 -0.006 0.000 0.745 142 L CB -1.424 40.632 42.059 -0.005 0.000 0.894 142 L HN 0.666 nan 8.230 nan 0.000 0.432 143 T N -3.310 111.244 114.554 0.001 0.000 2.849 143 T HA -0.194 4.157 4.350 0.001 0.000 0.270 143 T C 1.897 176.600 174.700 0.005 0.000 1.066 143 T CA 1.113 63.216 62.100 0.006 0.000 1.130 143 T CB -0.594 68.282 68.868 0.013 0.000 0.864 143 T HN 0.265 nan 8.240 nan 0.000 0.481 144 A N 2.119 124.938 122.820 -0.000 0.000 1.845 144 A HA 0.125 4.446 4.320 0.001 0.000 0.215 144 A C 2.461 180.046 177.584 0.001 0.000 1.195 144 A CA 1.520 53.557 52.037 -0.001 0.000 0.616 144 A CB -0.995 17.998 19.000 -0.012 0.000 0.832 144 A HN 0.526 nan 8.150 nan 0.000 0.443 145 L N -0.833 120.389 121.223 -0.001 0.000 1.971 145 L HA -0.277 4.064 4.340 0.001 0.000 0.215 145 L C 2.735 179.607 176.870 0.003 0.000 1.072 145 L CA 2.172 57.013 54.840 0.002 0.000 0.758 145 L CB -0.767 41.292 42.059 0.000 0.000 0.889 145 L HN 0.616 nan 8.230 nan 0.000 0.433 146 E N -0.257 119.944 120.200 0.003 0.000 2.097 146 E HA -0.282 4.068 4.350 0.001 0.000 0.196 146 E C 2.349 178.951 176.600 0.004 0.000 1.000 146 E CA 1.424 57.825 56.400 0.003 0.000 0.804 146 E CB 0.061 29.763 29.700 0.003 0.000 0.740 146 E HN 0.295 nan 8.360 nan 0.000 0.454 147 M N 0.372 119.975 119.600 0.005 0.000 2.117 147 M HA -0.153 4.328 4.480 0.001 0.000 0.262 147 M C 2.327 178.630 176.300 0.006 0.000 1.065 147 M CA 1.222 56.525 55.300 0.006 0.000 1.114 147 M CB -0.812 31.792 32.600 0.007 0.000 1.361 147 M HN 0.254 nan 8.290 nan 0.000 0.408 148 I N 0.663 121.237 120.570 0.008 0.000 2.113 148 I HA -0.402 3.769 4.170 0.001 0.000 0.242 148 I C 1.991 178.113 176.117 0.007 0.000 1.064 148 I CA 1.500 62.805 61.300 0.009 0.000 1.320 148 I CB -0.726 37.280 38.000 0.011 0.000 1.028 148 I HN 0.332 nan 8.210 nan 0.000 0.406 149 N N 0.446 119.149 118.700 0.005 0.000 2.142 149 N HA -0.113 4.628 4.740 0.001 0.000 0.186 149 N C 1.870 177.381 175.510 0.003 0.000 1.023 149 N CA 1.074 54.127 53.050 0.004 0.000 0.852 149 N CB -0.718 37.771 38.487 0.003 0.000 0.998 149 N HN 0.152 nan 8.380 nan 0.000 0.424 150 V N 1.558 121.474 119.914 0.003 0.000 2.324 150 V HA -0.215 3.905 4.120 0.001 0.000 0.250 150 V C 2.319 178.415 176.094 0.002 0.000 1.060 150 V CA 1.380 63.681 62.300 0.002 0.000 1.042 150 V CB -0.572 31.252 31.823 0.002 0.000 0.650 150 V HN 0.245 nan 8.190 nan 0.000 0.450 151 L N -0.422 120.803 121.223 0.003 0.000 2.007 151 L HA -0.176 4.165 4.340 0.001 0.000 0.205 151 L C 2.599 179.470 176.870 0.002 0.000 1.073 151 L CA 1.990 56.831 54.840 0.003 0.000 0.744 151 L CB -0.687 41.375 42.059 0.004 0.000 0.898 151 L HN 0.260 nan 8.230 nan 0.000 0.435 152 K N 0.696 121.098 120.400 0.003 0.000 2.189 152 K HA -0.228 4.093 4.320 0.001 0.000 0.207 152 K C 1.352 177.953 176.600 0.001 0.000 1.046 152 K CA 1.506 57.794 56.287 0.002 0.000 0.928 152 K CB -0.111 32.391 32.500 0.003 0.000 0.720 152 K HN 0.325 nan 8.250 nan 0.000 0.458 153 A N 1.193 124.014 122.820 0.001 0.000 2.416 153 A HA 0.261 4.582 4.320 0.001 0.000 0.252 153 A C 0.067 177.651 177.584 0.000 0.000 1.353 153 A CA -0.107 51.931 52.037 0.001 0.000 0.996 153 A CB -0.761 18.240 19.000 0.001 0.000 0.961 153 A HN 0.375 nan 8.150 nan 0.000 0.523 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.171 4.170 0.001 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494