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_E 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 5.024 123.723 118.700 -0.001 0.000 2.509 2 N HA 0.809 5.550 4.740 0.000 0.000 0.287 2 N C -1.332 174.178 175.510 -0.001 0.000 1.121 2 N CA -0.694 52.356 53.050 -0.001 0.000 0.977 2 N CB 1.609 40.096 38.487 -0.001 0.000 1.167 2 N HN 0.640 nan 8.380 nan 0.000 0.476 3 I N 1.016 121.586 120.570 -0.001 0.000 2.730 3 I HA 0.353 4.524 4.170 0.000 0.000 0.298 3 I C -0.715 175.402 176.117 -0.000 0.000 1.089 3 I CA -0.986 60.313 61.300 -0.000 0.000 1.041 3 I CB 2.182 40.181 38.000 -0.000 0.000 1.235 3 I HN 0.517 nan 8.210 nan 0.000 0.423 4 I N 5.472 126.042 120.570 -0.000 0.000 2.382 4 I HA 0.337 4.507 4.170 0.000 0.000 0.285 4 I C -0.572 175.545 176.117 0.000 0.000 1.007 4 I CA -0.658 60.642 61.300 -0.000 0.000 1.142 4 I CB 1.035 39.035 38.000 -0.000 0.000 1.289 4 I HN 0.366 nan 8.210 nan 0.000 0.453 5 K N 5.636 126.037 120.400 0.000 0.000 2.274 5 K HA 0.756 5.076 4.320 0.000 0.000 0.262 5 K C -0.493 176.108 176.600 0.001 0.000 0.961 5 K CA -0.520 55.767 56.287 0.001 0.000 0.833 5 K CB 2.791 35.291 32.500 0.001 0.000 1.102 5 K HN 0.627 nan 8.250 nan 0.000 0.436 6 A N 2.823 125.643 122.820 0.001 0.000 2.256 6 A HA 0.368 4.688 4.320 0.000 0.000 0.318 6 A C -0.390 177.195 177.584 0.002 0.000 1.103 6 A CA -0.692 51.346 52.037 0.002 0.000 0.860 6 A CB 0.693 19.695 19.000 0.002 0.000 1.182 6 A HN 0.873 nan 8.150 nan 0.000 0.501 7 N N -0.673 118.028 118.700 0.002 0.000 2.362 7 N HA 0.363 5.103 4.740 0.000 0.000 0.299 7 N C 0.645 176.156 175.510 0.002 0.000 1.170 7 N CA -0.090 52.961 53.050 0.002 0.000 0.825 7 N CB 1.997 40.485 38.487 0.001 0.000 1.299 7 N HN 0.473 nan 8.380 nan 0.000 0.502 8 V N -0.625 119.290 119.914 0.001 0.000 3.235 8 V HA 0.336 4.456 4.120 0.000 0.000 0.259 8 V C 0.938 177.033 176.094 0.001 0.000 1.133 8 V CA 0.273 62.574 62.300 0.001 0.000 1.128 8 V CB -0.836 30.987 31.823 0.000 0.000 0.757 8 V HN 0.590 nan 8.190 nan 0.000 0.469 9 A N 0.651 123.472 122.820 0.001 0.000 2.409 9 A HA 0.780 5.100 4.320 0.000 0.000 0.262 9 A C 0.400 177.986 177.584 0.003 0.000 1.113 9 A CA 0.459 52.497 52.037 0.002 0.000 0.790 9 A CB 0.085 19.086 19.000 0.002 0.000 1.046 9 A HN 1.727 nan 8.150 nan 0.000 0.496 10 A N 4.571 127.393 122.820 0.004 0.000 2.913 10 A HA 0.574 4.894 4.320 0.000 0.000 0.284 10 A C -2.118 175.470 177.584 0.007 0.000 1.273 10 A CA -0.481 51.559 52.037 0.005 0.000 0.899 10 A CB 0.567 19.570 19.000 0.006 0.000 1.444 10 A HN 0.510 nan 8.150 nan 0.000 0.586 11 P HA -0.048 nan 4.420 nan 0.000 0.218 11 P C 0.275 177.580 177.300 0.008 0.000 1.152 11 P CA 1.117 64.221 63.100 0.006 0.000 0.826 11 P CB 0.250 31.953 31.700 0.005 0.000 0.790 12 D N 0.015 120.419 120.400 0.007 0.000 2.332 12 D HA 0.174 4.815 4.640 0.000 0.000 0.244 12 D C 0.837 177.142 176.300 0.009 0.000 1.136 12 D CA 0.235 54.238 54.000 0.006 0.000 0.884 12 D CB -0.178 40.623 40.800 0.002 0.000 0.906 12 D HN 0.170 nan 8.370 nan 0.000 0.520 13 A N 0.265 123.094 122.820 0.014 0.000 2.279 13 A HA 0.742 5.062 4.320 0.000 0.000 0.303 13 A C 0.579 178.185 177.584 0.037 0.000 1.108 13 A CA -0.488 51.563 52.037 0.023 0.000 0.830 13 A CB 0.633 19.648 19.000 0.025 0.000 1.106 13 A HN 0.200 nan 8.150 nan 0.000 0.493 14 R N 0.709 121.244 120.500 0.059 0.000 2.409 14 R HA 0.637 4.977 4.340 0.000 0.000 0.313 14 R C -1.368 175.053 176.300 0.201 0.000 0.953 14 R CA -0.427 55.739 56.100 0.110 0.000 0.849 14 R CB 0.833 31.173 30.300 0.066 0.000 1.171 14 R HN 0.968 nan 8.270 nan 0.000 0.458 15 V N 1.279 121.292 119.914 0.165 0.000 2.604 15 V HA 0.877 4.997 4.120 0.000 0.000 0.305 15 V C 0.111 176.172 176.094 -0.054 0.000 1.043 15 V CA -0.941 61.405 62.300 0.077 0.000 0.888 15 V CB 1.919 33.749 31.823 0.012 0.000 0.995 15 V HN 1.128 nan 8.190 nan 0.000 0.429 16 A N 5.520 128.179 122.820 -0.269 0.000 2.330 16 A HA 0.884 5.205 4.320 0.000 0.000 0.327 16 A C -0.771 176.635 177.584 -0.297 0.000 1.155 16 A CA -0.511 51.229 52.037 -0.495 0.000 0.803 16 A CB 0.667 19.035 19.000 -1.054 0.000 1.208 16 A HN 0.760 nan 8.150 nan 0.000 0.477 17 I N 2.329 122.740 120.570 -0.264 0.000 2.378 17 I HA 0.343 4.514 4.170 0.000 0.000 0.291 17 I C 0.126 176.078 176.117 -0.275 0.000 0.992 17 I CA -0.347 60.810 61.300 -0.239 0.000 1.154 17 I CB 2.253 40.117 38.000 -0.226 0.000 1.315 17 I HN 0.720 nan 8.210 nan 0.000 0.448 18 T N 5.032 119.437 114.554 -0.248 0.000 2.758 18 T HA 0.650 5.001 4.350 0.000 0.000 0.285 18 T C -0.359 174.176 174.700 -0.274 0.000 0.981 18 T CA -0.569 61.387 62.100 -0.241 0.000 0.965 18 T CB 1.208 69.977 68.868 -0.165 0.000 0.927 18 T HN 0.287 nan 8.240 nan 0.000 0.448 19 I N 2.356 122.697 120.570 -0.382 0.000 2.530 19 I HA 0.574 4.744 4.170 0.000 0.000 0.297 19 I C 0.313 176.340 176.117 -0.149 0.000 1.011 19 I CA -1.380 59.682 61.300 -0.397 0.000 1.107 19 I CB 1.954 39.439 38.000 -0.859 0.000 1.285 19 I HN 0.858 nan 8.210 nan 0.000 0.436 20 A N 6.088 128.897 122.820 -0.019 0.000 2.320 20 A HA 0.330 4.650 4.320 0.000 0.000 0.287 20 A C 1.179 178.947 177.584 0.307 0.000 1.181 20 A CA -0.572 51.553 52.037 0.146 0.000 0.831 20 A CB 0.341 19.412 19.000 0.119 0.000 1.102 20 A HN 0.925 nan 8.150 nan 0.000 0.513 21 R N 2.570 123.328 120.500 0.430 0.000 2.153 21 R HA -0.000 4.340 4.340 0.000 0.000 0.218 21 R C 0.081 176.602 176.300 0.368 0.000 1.072 21 R CA 0.250 56.623 56.100 0.454 0.000 0.990 21 R CB -0.173 30.300 30.300 0.288 0.000 0.889 21 R HN 0.461 nan 8.270 nan 0.000 0.452 22 F N 3.774 123.816 119.950 0.154 0.000 2.602 22 F HA 0.046 4.573 4.527 0.000 0.000 0.385 22 F C 0.115 175.993 175.800 0.130 0.000 1.063 22 F CA 0.064 58.137 58.000 0.122 0.000 1.233 22 F CB -0.091 38.976 39.000 0.111 0.000 1.067 22 F HN 0.293 nan 8.300 nan 0.000 0.564 23 N N 2.572 121.627 118.700 0.592 0.000 2.882 23 N HA -0.270 4.471 4.740 0.000 0.000 0.249 23 N C 1.379 177.050 175.510 0.268 0.000 1.079 23 N CA 1.189 54.401 53.050 0.271 0.000 0.800 23 N CB -1.327 37.175 38.487 0.024 0.000 1.124 23 N HN 0.853 nan 8.380 nan 0.000 0.557 24 Q N -0.776 119.204 119.800 0.300 0.000 2.234 24 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 24 Q C 1.799 177.937 176.000 0.229 0.000 0.980 24 Q CA 1.456 57.424 55.803 0.275 0.000 0.869 24 Q CB -0.508 28.381 28.738 0.252 0.000 0.912 24 Q HN 0.457 nan 8.270 nan 0.000 0.436 25 F N 1.040 121.056 119.950 0.110 0.000 2.147 25 F HA -0.227 4.300 4.527 0.000 0.000 0.301 25 F C 1.618 177.458 175.800 0.067 0.000 1.084 25 F CA 1.717 59.764 58.000 0.078 0.000 1.268 25 F CB 0.011 39.051 39.000 0.067 0.000 1.009 25 F HN 0.110 nan 8.300 nan 0.000 0.486 26 I N -0.587 120.157 120.570 0.290 0.000 2.556 26 I HA -0.189 3.981 4.170 0.000 0.000 0.251 26 I C 1.907 178.067 176.117 0.072 0.000 1.105 26 I CA 0.461 61.863 61.300 0.169 0.000 1.436 26 I CB -0.470 37.638 38.000 0.180 0.000 1.139 26 I HN -0.003 nan 8.210 nan 0.000 0.438 27 N N 1.133 119.892 118.700 0.098 0.000 2.192 27 N HA -0.207 4.533 4.740 0.000 0.000 0.188 27 N C 1.302 176.849 175.510 0.061 0.000 1.013 27 N CA 1.330 54.419 53.050 0.066 0.000 0.863 27 N CB -0.460 38.092 38.487 0.109 0.000 0.990 27 N HN 0.326 nan 8.380 nan 0.000 0.430 28 D N 0.107 120.563 120.400 0.094 0.000 2.092 28 D HA -0.111 4.529 4.640 0.000 0.000 0.193 28 D C 1.879 178.184 176.300 0.009 0.000 0.994 28 D CA 0.940 54.990 54.000 0.084 0.000 0.828 28 D CB -0.400 40.420 40.800 0.033 0.000 0.963 28 D HN 0.113 nan 8.370 nan 0.000 0.450 29 S N -0.364 115.315 115.700 -0.034 0.000 2.382 29 S HA -0.111 4.359 4.470 0.000 0.000 0.228 29 S C 1.896 176.478 174.600 -0.030 0.000 1.027 29 S CA 0.293 58.468 58.200 -0.040 0.000 0.991 29 S CB -0.208 62.960 63.200 -0.053 0.000 0.823 29 S HN 0.040 nan 8.310 nan 0.000 0.469 30 L N 1.306 122.512 121.223 -0.028 0.000 2.042 30 L HA -0.027 4.314 4.340 0.000 0.000 0.210 30 L C 2.176 179.009 176.870 -0.062 0.000 1.076 30 L CA 1.428 56.241 54.840 -0.045 0.000 0.749 30 L CB -1.042 40.985 42.059 -0.054 0.000 0.893 30 L HN 0.362 nan 8.230 nan 0.000 0.432 31 L N -0.430 120.754 121.223 -0.065 0.000 1.948 31 L HA -0.214 4.127 4.340 0.000 0.000 0.212 31 L C 2.186 179.026 176.870 -0.049 0.000 1.074 31 L CA 1.888 56.679 54.840 -0.082 0.000 0.753 31 L CB -1.265 40.747 42.059 -0.078 0.000 0.888 31 L HN 0.291 nan 8.230 nan 0.000 0.432 32 D N -0.182 120.204 120.400 -0.023 0.000 2.242 32 D HA -0.252 4.388 4.640 0.000 0.000 0.190 32 D C 2.030 178.316 176.300 -0.023 0.000 1.012 32 D CA 1.708 55.699 54.000 -0.016 0.000 0.875 32 D CB -0.834 39.958 40.800 -0.014 0.000 0.922 32 D HN 0.573 nan 8.370 nan 0.000 0.448 33 G N 0.522 109.305 108.800 -0.028 0.000 2.459 33 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 33 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 33 G C 1.746 176.628 174.900 -0.031 0.000 1.183 33 G CA 1.838 46.922 45.100 -0.027 0.000 0.776 33 G HN 0.469 nan 8.290 nan 0.000 0.552 34 A N 0.208 123.002 122.820 -0.044 0.000 1.865 34 A HA 0.003 4.323 4.320 0.000 0.000 0.217 34 A C 2.655 180.214 177.584 -0.042 0.000 1.191 34 A CA 2.393 54.400 52.037 -0.050 0.000 0.623 34 A CB -0.897 18.058 19.000 -0.075 0.000 0.826 34 A HN 0.380 nan 8.150 nan 0.000 0.444 35 V N 0.760 120.648 119.914 -0.043 0.000 2.252 35 V HA -0.345 3.775 4.120 0.000 0.000 0.249 35 V C 2.339 178.421 176.094 -0.019 0.000 1.056 35 V CA 2.717 64.999 62.300 -0.031 0.000 1.022 35 V CB -1.228 30.581 31.823 -0.023 0.000 0.641 35 V HN 0.784 nan 8.190 nan 0.000 0.445 36 D N 0.398 120.788 120.400 -0.017 0.000 2.106 36 D HA -0.210 4.430 4.640 0.000 0.000 0.191 36 D C 2.087 178.380 176.300 -0.011 0.000 0.997 36 D CA 1.845 55.839 54.000 -0.011 0.000 0.834 36 D CB -0.283 40.511 40.800 -0.010 0.000 0.956 36 D HN 0.390 nan 8.370 nan 0.000 0.448 37 A N 0.447 123.258 122.820 -0.015 0.000 1.870 37 A HA -0.239 4.081 4.320 0.000 0.000 0.219 37 A C 2.466 180.043 177.584 -0.011 0.000 1.224 37 A CA 2.023 54.052 52.037 -0.013 0.000 0.650 37 A CB -1.340 17.650 19.000 -0.017 0.000 0.836 37 A HN 0.430 nan 8.150 nan 0.000 0.454 38 L N -0.687 120.528 121.223 -0.015 0.000 1.976 38 L HA -0.293 4.047 4.340 0.000 0.000 0.223 38 L C 3.141 180.008 176.870 -0.006 0.000 1.081 38 L CA 2.559 57.392 54.840 -0.012 0.000 0.784 38 L CB -1.168 40.881 42.059 -0.016 0.000 0.896 38 L HN 0.780 nan 8.230 nan 0.000 0.438 39 T N -2.104 112.447 114.554 -0.005 0.000 2.643 39 T HA -0.267 4.083 4.350 0.000 0.000 0.256 39 T C 1.946 176.645 174.700 -0.001 0.000 1.061 39 T CA 1.194 63.293 62.100 -0.001 0.000 1.163 39 T CB -0.518 68.350 68.868 -0.000 0.000 0.865 39 T HN 0.262 nan 8.240 nan 0.000 0.407 40 R N 0.412 120.910 120.500 -0.002 0.000 2.105 40 R HA -0.064 4.276 4.340 0.000 0.000 0.239 40 R C 2.249 178.548 176.300 -0.001 0.000 1.135 40 R CA 1.626 57.725 56.100 -0.001 0.000 0.967 40 R CB -0.278 30.021 30.300 -0.002 0.000 0.861 40 R HN 0.447 nan 8.270 nan 0.000 0.442 41 I N -0.525 120.043 120.570 -0.003 0.000 2.512 41 I HA 0.054 4.224 4.170 0.000 0.000 0.247 41 I C 2.248 178.364 176.117 -0.001 0.000 1.094 41 I CA 1.335 62.634 61.300 -0.002 0.000 1.427 41 I CB -1.211 36.787 38.000 -0.003 0.000 1.149 41 I HN 0.355 nan 8.210 nan 0.000 0.438 42 G N -0.439 108.360 108.800 -0.002 0.000 2.985 42 G HA2 -0.061 3.899 3.960 0.000 0.000 0.209 42 G HA3 -0.061 3.899 3.960 0.000 0.000 0.209 42 G C 0.817 175.718 174.900 0.002 0.000 1.165 42 G CA 0.115 45.215 45.100 -0.000 0.000 0.776 42 G HN 0.361 nan 8.290 nan 0.000 0.541 43 Q N -1.530 118.271 119.800 0.002 0.000 2.460 43 Q HA -0.166 4.174 4.340 0.000 0.000 0.248 43 Q C 0.418 176.421 176.000 0.005 0.000 0.847 43 Q CA 0.401 56.206 55.803 0.003 0.000 1.214 43 Q CB -2.181 26.559 28.738 0.003 0.000 1.523 43 Q HN 0.275 nan 8.270 nan 0.000 0.602 44 V N 1.379 121.296 119.914 0.005 0.000 2.529 44 V HA 0.071 4.191 4.120 0.000 0.000 0.292 44 V C 0.896 176.996 176.094 0.010 0.000 1.028 44 V CA -0.091 62.214 62.300 0.009 0.000 1.074 44 V CB 1.139 32.967 31.823 0.009 0.000 0.958 44 V HN 0.036 nan 8.190 nan 0.000 0.481 45 K N 4.740 125.147 120.400 0.012 0.000 2.379 45 K HA 0.052 4.373 4.320 0.000 0.000 0.284 45 K C 1.040 177.650 176.600 0.017 0.000 1.044 45 K CA -0.084 56.211 56.287 0.012 0.000 0.974 45 K CB 0.658 33.165 32.500 0.012 0.000 0.962 45 K HN 0.845 nan 8.250 nan 0.000 0.474 46 D N 1.922 122.331 120.400 0.015 0.000 2.358 46 D HA -0.123 4.517 4.640 0.000 0.000 0.241 46 D C 0.035 176.349 176.300 0.024 0.000 1.094 46 D CA 0.272 54.282 54.000 0.017 0.000 0.907 46 D CB 0.003 40.811 40.800 0.013 0.000 0.893 46 D HN 0.573 nan 8.370 nan 0.000 0.528 47 D N -1.129 119.286 120.400 0.026 0.000 2.369 47 D HA -0.001 4.640 4.640 0.000 0.000 0.211 47 D C 1.051 177.377 176.300 0.043 0.000 1.077 47 D CA -0.342 53.677 54.000 0.032 0.000 0.842 47 D CB -0.028 40.787 40.800 0.025 0.000 0.947 47 D HN -0.120 nan 8.370 nan 0.000 0.509 48 N N 0.337 119.064 118.700 0.045 0.000 2.299 48 N HA 0.161 4.902 4.740 0.000 0.000 0.187 48 N C -0.083 175.483 175.510 0.094 0.000 1.099 48 N CA 0.078 53.167 53.050 0.066 0.000 0.867 48 N CB 1.107 39.623 38.487 0.048 0.000 0.974 48 N HN 0.335 nan 8.380 nan 0.000 0.477 49 I N 1.479 122.086 120.570 0.060 0.000 2.325 49 I HA 0.086 4.257 4.170 0.000 0.000 0.291 49 I C 0.384 176.524 176.117 0.037 0.000 1.019 49 I CA -0.246 61.075 61.300 0.036 0.000 1.302 49 I CB 1.238 39.242 38.000 0.007 0.000 1.401 49 I HN -0.104 nan 8.210 nan 0.000 0.485 50 T N 4.203 118.762 114.554 0.009 0.000 2.863 50 T HA 0.680 5.031 4.350 0.000 0.000 0.285 50 T C -0.789 173.846 174.700 -0.108 0.000 1.009 50 T CA -0.643 61.452 62.100 -0.009 0.000 0.989 50 T CB 1.816 70.729 68.868 0.075 0.000 1.004 50 T HN 0.189 nan 8.240 nan 0.000 0.455 51 V N 3.885 123.752 119.914 -0.078 0.000 2.487 51 V HA 0.591 4.711 4.120 0.000 0.000 0.298 51 V C -0.552 175.462 176.094 -0.134 0.000 1.028 51 V CA -0.712 61.495 62.300 -0.156 0.000 0.860 51 V CB 1.835 33.575 31.823 -0.140 0.000 0.991 51 V HN 0.913 nan 8.190 nan 0.000 0.427 52 V N 4.161 123.946 119.914 -0.215 0.000 2.376 52 V HA 0.393 4.514 4.120 0.000 0.000 0.287 52 V C -0.951 175.060 176.094 -0.138 0.000 1.015 52 V CA -0.786 61.454 62.300 -0.099 0.000 0.834 52 V CB 1.472 33.248 31.823 -0.078 0.000 1.001 52 V HN 0.897 nan 8.190 nan 0.000 0.428 53 W N 5.083 126.375 121.300 -0.012 0.000 2.388 53 W HA 0.558 5.218 4.660 0.000 0.000 0.308 53 W C 0.259 176.783 176.519 0.008 0.000 1.263 53 W CA -0.479 56.867 57.345 0.000 0.000 1.286 53 W CB 1.205 30.670 29.460 0.007 0.000 1.294 53 W HN 0.530 nan 8.180 nan 0.000 0.493 54 V N 3.065 123.093 119.914 0.190 0.000 2.834 54 V HA 0.524 4.644 4.120 0.000 0.000 0.313 54 V C -1.525 174.686 176.094 0.194 0.000 1.060 54 V CA -2.298 60.093 62.300 0.151 0.000 0.989 54 V CB 1.584 33.456 31.823 0.081 0.000 1.041 54 V HN 0.311 nan 8.190 nan 0.000 0.459 55 P HA 0.066 nan 4.420 nan 0.000 0.210 55 P C 0.746 178.182 177.300 0.228 0.000 1.191 55 P CA 1.567 64.768 63.100 0.169 0.000 0.917 55 P CB -0.026 31.746 31.700 0.120 0.000 0.778 56 G N -1.768 107.171 108.800 0.231 0.000 2.491 56 G HA2 0.436 4.396 3.960 0.000 0.000 0.327 56 G HA3 0.436 4.396 3.960 0.000 0.000 0.327 56 G C 0.998 176.025 174.900 0.213 0.000 1.189 56 G CA 0.134 45.410 45.100 0.294 0.000 0.956 56 G HN 0.207 nan 8.290 nan 0.000 0.491 57 A N -0.271 122.658 122.820 0.183 0.000 2.015 57 A HA -0.032 4.288 4.320 0.000 0.000 0.219 57 A C 1.894 179.549 177.584 0.119 0.000 1.163 57 A CA 1.361 53.455 52.037 0.095 0.000 0.646 57 A CB -0.611 18.407 19.000 0.030 0.000 0.806 57 A HN 0.759 nan 8.150 nan 0.000 0.448 58 Y N 1.502 121.828 120.300 0.043 0.000 2.403 58 Y HA -0.171 4.379 4.550 0.000 0.000 0.291 58 Y C 1.906 177.827 175.900 0.034 0.000 1.143 58 Y CA 1.822 59.941 58.100 0.031 0.000 1.257 58 Y CB 0.122 38.613 38.460 0.051 0.000 0.984 58 Y HN 0.443 nan 8.280 nan 0.000 0.550 59 E N -0.205 120.018 120.200 0.039 0.000 2.385 59 E HA -0.077 4.273 4.350 0.000 0.000 0.194 59 E C 2.334 178.896 176.600 -0.063 0.000 1.013 59 E CA 0.405 56.784 56.400 -0.036 0.000 0.866 59 E CB -0.523 29.210 29.700 0.056 0.000 0.832 59 E HN 0.505 nan 8.360 nan 0.000 0.500 60 L N 1.102 122.298 121.223 -0.046 0.000 2.034 60 L HA -0.223 4.117 4.340 0.000 0.000 0.217 60 L C -0.446 176.383 176.870 -0.069 0.000 1.077 60 L CA 2.014 56.820 54.840 -0.057 0.000 0.769 60 L CB -1.968 40.056 42.059 -0.059 0.000 0.890 60 L HN 0.142 nan 8.230 nan 0.000 0.435 61 P HA -0.230 nan 4.420 nan 0.000 0.208 61 P C 1.994 179.250 177.300 -0.073 0.000 1.189 61 P CA 1.297 64.349 63.100 -0.081 0.000 0.931 61 P CB -0.049 31.579 31.700 -0.120 0.000 0.783 62 L N -1.065 120.103 121.223 -0.091 0.000 2.030 62 L HA -0.342 3.999 4.340 0.000 0.000 0.222 62 L C 2.232 179.080 176.870 -0.037 0.000 1.082 62 L CA 2.480 57.284 54.840 -0.059 0.000 0.785 62 L CB -1.138 40.886 42.059 -0.059 0.000 0.895 62 L HN -0.015 nan 8.230 nan 0.000 0.439 63 A N -0.611 122.186 122.820 -0.038 0.000 1.865 63 A HA -0.281 4.039 4.320 0.000 0.000 0.217 63 A C 2.314 179.874 177.584 -0.040 0.000 1.191 63 A CA 2.735 54.754 52.037 -0.031 0.000 0.623 63 A CB -1.136 17.844 19.000 -0.033 0.000 0.826 63 A HN 0.629 nan 8.150 nan 0.000 0.444 64 T N -1.907 112.615 114.554 -0.053 0.000 2.867 64 T HA -0.159 4.191 4.350 0.000 0.000 0.268 64 T C 1.726 176.410 174.700 -0.026 0.000 1.057 64 T CA 1.654 63.721 62.100 -0.055 0.000 1.136 64 T CB -0.345 68.488 68.868 -0.059 0.000 0.874 64 T HN 0.633 nan 8.240 nan 0.000 0.466 65 E N 1.377 121.565 120.200 -0.021 0.000 2.023 65 E HA -0.155 4.195 4.350 0.000 0.000 0.196 65 E C 2.535 179.141 176.600 0.009 0.000 1.003 65 E CA 1.283 57.678 56.400 -0.008 0.000 0.809 65 E CB -0.669 29.022 29.700 -0.015 0.000 0.755 65 E HN 0.630 nan 8.360 nan 0.000 0.449 66 A N 1.397 124.222 122.820 0.009 0.000 1.896 66 A HA -0.251 4.069 4.320 0.000 0.000 0.220 66 A C 2.306 179.925 177.584 0.058 0.000 1.206 66 A CA 2.029 54.083 52.037 0.028 0.000 0.647 66 A CB -1.064 17.951 19.000 0.025 0.000 0.828 66 A HN 0.393 nan 8.150 nan 0.000 0.455 67 L N -1.296 119.961 121.223 0.058 0.000 2.046 67 L HA -0.214 4.126 4.340 0.000 0.000 0.208 67 L C 3.095 180.078 176.870 0.188 0.000 1.077 67 L CA 1.206 56.126 54.840 0.133 0.000 0.747 67 L CB -0.677 41.357 42.059 -0.041 0.000 0.896 67 L HN 0.498 nan 8.230 nan 0.000 0.432 68 A N -0.222 122.654 122.820 0.093 0.000 1.897 68 A HA -0.130 4.190 4.320 0.000 0.000 0.215 68 A C 2.303 179.925 177.584 0.065 0.000 1.181 68 A CA 1.049 53.137 52.037 0.084 0.000 0.620 68 A CB -0.222 18.803 19.000 0.042 0.000 0.821 68 A HN 0.190 nan 8.150 nan 0.000 0.443 69 K N 0.382 120.810 120.400 0.047 0.000 2.152 69 K HA -0.132 4.188 4.320 0.000 0.000 0.206 69 K C 2.264 178.882 176.600 0.031 0.000 1.048 69 K CA 1.362 57.668 56.287 0.031 0.000 0.933 69 K CB -0.666 31.848 32.500 0.022 0.000 0.721 69 K HN 0.521 nan 8.250 nan 0.000 0.447 70 S N 0.067 115.797 115.700 0.050 0.000 2.402 70 S HA -0.162 4.308 4.470 0.000 0.000 0.233 70 S C 1.668 176.263 174.600 -0.008 0.000 1.030 70 S CA 2.092 60.312 58.200 0.033 0.000 1.003 70 S CB -0.414 62.833 63.200 0.079 0.000 0.813 70 S HN 0.554 nan 8.310 nan 0.000 0.477 71 G N 0.006 108.811 108.800 0.009 0.000 2.220 71 G HA2 -0.399 3.561 3.960 0.000 0.000 0.269 71 G HA3 -0.399 3.561 3.960 0.000 0.000 0.269 71 G C 1.043 175.885 174.900 -0.096 0.000 0.977 71 G CA 1.259 46.346 45.100 -0.022 0.000 0.634 71 G HN 1.149 nan 8.290 nan 0.000 0.539 72 K N -1.073 119.199 120.400 -0.213 0.000 2.283 72 K HA 0.342 4.662 4.320 0.000 0.000 0.202 72 K C 0.833 177.063 176.600 -0.617 0.000 1.048 72 K CA 1.569 57.567 56.287 -0.482 0.000 0.948 72 K CB -0.326 31.746 32.500 -0.714 0.000 0.742 72 K HN 0.747 nan 8.250 nan 0.000 0.458 73 Y N -0.463 119.833 120.300 -0.008 0.000 2.468 73 Y HA 0.334 4.885 4.550 0.000 0.000 0.342 73 Y C 0.692 176.586 175.900 -0.009 0.000 1.021 73 Y CA -1.504 56.590 58.100 -0.010 0.000 1.079 73 Y CB 2.153 40.605 38.460 -0.013 0.000 1.226 73 Y HN 0.028 nan 8.280 nan 0.000 0.460 74 D N 1.146 121.634 120.400 0.147 0.000 2.333 74 D HA 0.311 4.951 4.640 0.000 0.000 0.208 74 D C 0.023 176.362 176.300 0.066 0.000 0.984 74 D CA 0.743 54.788 54.000 0.076 0.000 0.873 74 D CB 0.575 41.405 40.800 0.050 0.000 0.935 74 D HN 0.538 nan 8.370 nan 0.000 0.521 75 A N -0.027 122.840 122.820 0.079 0.000 2.581 75 A HA 0.442 4.762 4.320 0.000 0.000 0.294 75 A C -1.538 176.046 177.584 -0.001 0.000 1.035 75 A CA -0.616 51.442 52.037 0.034 0.000 0.684 75 A CB 1.152 20.163 19.000 0.018 0.000 1.282 75 A HN -0.110 nan 8.150 nan 0.000 0.417 76 V N 1.427 121.322 119.914 -0.031 0.000 2.448 76 V HA 0.536 4.656 4.120 0.000 0.000 0.295 76 V C -0.199 175.849 176.094 -0.075 0.000 1.025 76 V CA -0.661 61.587 62.300 -0.087 0.000 0.859 76 V CB 1.634 33.400 31.823 -0.096 0.000 0.988 76 V HN 0.774 nan 8.190 nan 0.000 0.431 77 V N 4.071 123.924 119.914 -0.102 0.000 2.383 77 V HA 0.659 4.779 4.120 0.000 0.000 0.275 77 V C 0.568 176.584 176.094 -0.131 0.000 1.036 77 V CA -0.355 61.886 62.300 -0.098 0.000 0.889 77 V CB 1.437 33.200 31.823 -0.099 0.000 0.985 77 V HN 0.982 nan 8.190 nan 0.000 0.459 78 A N 6.568 129.314 122.820 -0.124 0.000 2.253 78 A HA 0.780 5.100 4.320 0.000 0.000 0.316 78 A C -0.937 176.524 177.584 -0.205 0.000 1.327 78 A CA -0.389 51.555 52.037 -0.155 0.000 0.917 78 A CB 0.268 19.195 19.000 -0.122 0.000 1.162 78 A HN 0.605 nan 8.150 nan 0.000 0.535 79 L N 2.294 123.393 121.223 -0.208 0.000 2.322 79 L HA 0.876 5.216 4.340 0.000 0.000 0.281 79 L C 0.589 177.349 176.870 -0.183 0.000 1.014 79 L CA 0.140 54.856 54.840 -0.207 0.000 0.815 79 L CB 1.488 43.423 42.059 -0.206 0.000 1.247 79 L HN 0.953 nan 8.230 nan 0.000 0.421 80 G N 0.995 109.691 108.800 -0.173 0.000 2.489 80 G HA2 0.512 4.473 3.960 0.000 0.000 0.291 80 G HA3 0.512 4.473 3.960 0.000 0.000 0.291 80 G C -1.584 173.251 174.900 -0.109 0.000 1.487 80 G CA -0.453 44.578 45.100 -0.114 0.000 0.795 80 G HN 0.366 nan 8.290 nan 0.000 0.513 81 T N -0.099 114.416 114.554 -0.066 0.000 2.841 81 T HA 0.614 4.964 4.350 0.000 0.000 0.283 81 T C -0.799 173.857 174.700 -0.072 0.000 1.000 81 T CA -0.343 61.724 62.100 -0.055 0.000 0.977 81 T CB 1.763 70.619 68.868 -0.019 0.000 0.979 81 T HN 0.668 nan 8.240 nan 0.000 0.446 82 V N 5.160 125.059 119.914 -0.026 0.000 2.398 82 V HA 0.464 4.585 4.120 0.000 0.000 0.282 82 V C -0.348 175.857 176.094 0.185 0.000 1.014 82 V CA -0.726 61.580 62.300 0.010 0.000 0.838 82 V CB 0.970 32.760 31.823 -0.055 0.000 1.018 82 V HN 0.779 nan 8.190 nan 0.000 0.432 83 I N 3.817 124.459 120.570 0.119 0.000 2.385 83 I HA 0.491 4.661 4.170 0.000 0.000 0.294 83 I C 0.683 176.875 176.117 0.125 0.000 0.988 83 I CA -0.617 60.748 61.300 0.108 0.000 1.265 83 I CB 1.393 39.397 38.000 0.007 0.000 1.388 83 I HN 0.552 nan 8.210 nan 0.000 0.480 84 R N 3.857 124.266 120.500 -0.152 0.000 2.489 84 R HA 0.342 4.682 4.340 0.000 0.000 0.287 84 R C 0.179 176.397 176.300 -0.137 0.000 1.053 84 R CA 0.145 55.997 56.100 -0.414 0.000 1.036 84 R CB 0.660 30.400 30.300 -0.932 0.000 0.966 84 R HN 0.884 nan 8.270 nan 0.000 0.432 85 G N 1.355 110.140 108.800 -0.026 0.000 2.857 85 G HA2 0.312 4.273 3.960 0.000 0.000 0.217 85 G HA3 0.312 4.273 3.960 0.000 0.000 0.217 85 G C 0.562 175.457 174.900 -0.008 0.000 1.357 85 G CA -0.279 44.825 45.100 0.007 0.000 1.033 85 G HN 0.679 nan 8.290 nan 0.000 0.571 86 G N -1.159 107.649 108.800 0.014 0.000 2.511 86 G HA2 0.268 4.228 3.960 0.000 0.000 0.217 86 G HA3 0.268 4.228 3.960 0.000 0.000 0.217 86 G C 0.966 175.883 174.900 0.029 0.000 1.133 86 G CA 1.687 46.792 45.100 0.009 0.000 0.792 86 G HN 0.954 nan 8.290 nan 0.000 0.539 87 T N -3.749 110.844 114.554 0.064 0.000 2.938 87 T HA 0.628 4.979 4.350 0.000 0.000 0.285 87 T C 1.050 175.828 174.700 0.130 0.000 1.028 87 T CA 0.081 62.238 62.100 0.095 0.000 1.005 87 T CB 1.934 70.871 68.868 0.115 0.000 1.157 87 T HN 0.191 nan 8.240 nan 0.000 0.550 88 A N -0.524 122.381 122.820 0.141 0.000 2.276 88 A HA 0.095 4.415 4.320 0.000 0.000 0.212 88 A C 1.811 179.481 177.584 0.143 0.000 1.230 88 A CA 0.256 52.357 52.037 0.107 0.000 0.844 88 A CB -1.450 17.581 19.000 0.050 0.000 0.860 88 A HN 1.046 nan 8.150 nan 0.000 0.486 89 H N -0.692 118.473 119.070 0.159 0.000 2.352 89 H HA -0.238 4.319 4.556 0.000 0.000 0.299 89 H C 1.740 177.142 175.328 0.124 0.000 1.097 89 H CA 2.201 58.357 56.048 0.181 0.000 1.311 89 H CB -0.251 29.591 29.762 0.135 0.000 1.377 89 H HN 0.614 nan 8.280 nan 0.000 0.504 90 F N 1.940 121.898 119.950 0.014 0.000 2.115 90 F HA -0.264 4.263 4.527 0.000 0.000 0.300 90 F C 2.427 178.134 175.800 -0.155 0.000 1.092 90 F CA 2.179 60.140 58.000 -0.065 0.000 1.245 90 F CB -0.322 38.660 39.000 -0.030 0.000 0.995 90 F HN 0.159 nan 8.300 nan 0.000 0.481 91 E N -0.558 119.515 120.200 -0.212 0.000 2.077 91 E HA -0.218 4.132 4.350 0.000 0.000 0.193 91 E C 1.940 178.232 176.600 -0.514 0.000 0.989 91 E CA 2.062 58.188 56.400 -0.458 0.000 0.800 91 E CB -0.483 28.857 29.700 -0.601 0.000 0.746 91 E HN 0.632 nan 8.360 nan 0.000 0.452 92 Y N -1.192 118.995 120.300 -0.188 0.000 2.365 92 Y HA -0.010 4.540 4.550 0.000 0.000 0.293 92 Y C 2.101 177.891 175.900 -0.182 0.000 1.119 92 Y CA 0.388 58.390 58.100 -0.164 0.000 1.203 92 Y CB -0.450 37.916 38.460 -0.157 0.000 1.026 92 Y HN -0.076 nan 8.280 nan 0.000 0.549 93 V N 0.054 119.847 119.914 -0.200 0.000 2.229 93 V HA -0.296 3.824 4.120 0.000 0.000 0.243 93 V C 2.555 178.608 176.094 -0.069 0.000 1.042 93 V CA 1.977 64.200 62.300 -0.129 0.000 1.000 93 V CB -1.403 30.271 31.823 -0.247 0.000 0.637 93 V HN 0.392 nan 8.190 nan 0.000 0.446 94 A N 0.289 122.945 122.820 -0.272 0.000 2.024 94 A HA -0.073 4.247 4.320 0.000 0.000 0.220 94 A C 2.282 179.803 177.584 -0.106 0.000 1.164 94 A CA 1.964 53.864 52.037 -0.228 0.000 0.643 94 A CB -1.095 17.599 19.000 -0.510 0.000 0.806 94 A HN 0.569 nan 8.150 nan 0.000 0.451 95 G N -0.485 108.242 108.800 -0.121 0.000 2.454 95 G HA2 0.106 4.066 3.960 0.000 0.000 0.214 95 G HA3 0.106 4.066 3.960 0.000 0.000 0.214 95 G C 1.529 176.446 174.900 0.029 0.000 1.217 95 G CA 0.917 45.991 45.100 -0.044 0.000 0.799 95 G HN 0.721 nan 8.290 nan 0.000 0.538 96 G N 0.578 109.441 108.800 0.105 0.000 2.564 96 G HA2 0.137 4.097 3.960 0.000 0.000 0.216 96 G HA3 0.137 4.097 3.960 0.000 0.000 0.216 96 G C 1.624 176.552 174.900 0.047 0.000 1.124 96 G CA 1.531 46.709 45.100 0.131 0.000 0.764 96 G HN 0.694 nan 8.290 nan 0.000 0.550 97 A N 0.160 123.021 122.820 0.069 0.000 1.920 97 A HA 0.259 4.579 4.320 0.000 0.000 0.209 97 A C 2.515 180.182 177.584 0.139 0.000 1.229 97 A CA 1.539 53.617 52.037 0.068 0.000 0.671 97 A CB -0.604 18.448 19.000 0.086 0.000 0.886 97 A HN 0.370 nan 8.150 nan 0.000 0.461 98 S N 0.570 116.358 115.700 0.147 0.000 2.356 98 S HA -0.211 4.259 4.470 0.000 0.000 0.223 98 S C 1.714 176.280 174.600 -0.055 0.000 1.032 98 S CA 2.028 60.241 58.200 0.021 0.000 1.005 98 S CB -0.599 62.463 63.200 -0.229 0.000 0.867 98 S HN 0.698 nan 8.310 nan 0.000 0.449 99 N N 0.286 118.963 118.700 -0.038 0.000 2.250 99 N HA 0.111 4.852 4.740 0.000 0.000 0.181 99 N C 2.021 177.516 175.510 -0.024 0.000 1.017 99 N CA 0.692 53.718 53.050 -0.040 0.000 0.866 99 N CB -0.537 37.934 38.487 -0.027 0.000 0.985 99 N HN 0.478 nan 8.380 nan 0.000 0.429 100 G N 1.718 110.507 108.800 -0.019 0.000 2.514 100 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 100 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 100 G C 1.428 176.317 174.900 -0.019 0.000 1.198 100 G CA 0.623 45.702 45.100 -0.036 0.000 0.780 100 G HN 0.118 nan 8.290 nan 0.000 0.565 101 L N 0.738 121.968 121.223 0.011 0.000 2.012 101 L HA -0.133 4.207 4.340 0.000 0.000 0.210 101 L C 3.466 180.348 176.870 0.020 0.000 1.073 101 L CA 1.231 56.091 54.840 0.034 0.000 0.748 101 L CB -0.479 41.651 42.059 0.119 0.000 0.891 101 L HN 0.331 nan 8.230 nan 0.000 0.431 102 A N -1.095 121.725 122.820 0.002 0.000 1.933 102 A HA -0.246 4.075 4.320 0.000 0.000 0.218 102 A C 2.535 180.108 177.584 -0.019 0.000 1.175 102 A CA 2.120 54.143 52.037 -0.023 0.000 0.628 102 A CB -0.690 18.270 19.000 -0.066 0.000 0.814 102 A HN 0.397 nan 8.150 nan 0.000 0.444 103 S N -0.670 115.018 115.700 -0.020 0.000 2.348 103 S HA -0.130 4.340 4.470 0.000 0.000 0.221 103 S C 1.939 176.532 174.600 -0.012 0.000 1.033 103 S CA 1.573 59.763 58.200 -0.017 0.000 1.010 103 S CB -0.574 62.615 63.200 -0.018 0.000 0.891 103 S HN 0.309 nan 8.310 nan 0.000 0.442 104 V N 2.445 122.352 119.914 -0.011 0.000 2.278 104 V HA -0.266 3.854 4.120 0.000 0.000 0.251 104 V C 2.878 178.971 176.094 -0.002 0.000 1.062 104 V CA 2.107 64.403 62.300 -0.007 0.000 1.038 104 V CB -1.466 30.351 31.823 -0.009 0.000 0.646 104 V HN 0.642 nan 8.190 nan 0.000 0.447 105 A N -0.782 122.038 122.820 0.000 0.000 1.883 105 A HA -0.341 3.979 4.320 0.000 0.000 0.217 105 A C 2.274 179.858 177.584 0.000 0.000 1.186 105 A CA 2.309 54.348 52.037 0.003 0.000 0.624 105 A CB -0.619 18.384 19.000 0.005 0.000 0.822 105 A HN 0.662 nan 8.150 nan 0.000 0.444 106 Q N -0.643 119.154 119.800 -0.005 0.000 2.124 106 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 106 Q C 1.064 177.062 176.000 -0.004 0.000 0.977 106 Q CA 1.874 57.673 55.803 -0.006 0.000 0.850 106 Q CB -0.131 28.601 28.738 -0.011 0.000 0.901 106 Q HN 0.629 nan 8.270 nan 0.000 0.429 107 D N -0.065 120.333 120.400 -0.003 0.000 2.120 107 D HA -0.100 4.540 4.640 0.000 0.000 0.202 107 D C 2.026 178.327 176.300 0.001 0.000 0.972 107 D CA 1.578 55.577 54.000 -0.002 0.000 0.837 107 D CB -0.311 40.487 40.800 -0.003 0.000 0.989 107 D HN 0.349 nan 8.370 nan 0.000 0.469 108 S N -0.528 115.174 115.700 0.004 0.000 2.522 108 S HA 0.164 4.634 4.470 0.000 0.000 0.227 108 S C 1.906 176.511 174.600 0.009 0.000 0.986 108 S CA 0.996 59.201 58.200 0.008 0.000 0.929 108 S CB -0.053 63.155 63.200 0.014 0.000 0.769 108 S HN 0.340 nan 8.310 nan 0.000 0.529 109 G N 0.446 109.249 108.800 0.006 0.000 2.196 109 G HA2 -0.273 3.687 3.960 0.000 0.000 0.268 109 G HA3 -0.273 3.687 3.960 0.000 0.000 0.268 109 G C 0.137 175.043 174.900 0.010 0.000 0.975 109 G CA 0.378 45.482 45.100 0.006 0.000 0.648 109 G HN 0.803 nan 8.290 nan 0.000 0.538 110 V N 2.034 121.957 119.914 0.014 0.000 2.530 110 V HA 0.406 4.527 4.120 0.000 0.000 0.282 110 V C -1.484 174.619 176.094 0.016 0.000 1.048 110 V CA -1.448 60.864 62.300 0.021 0.000 0.997 110 V CB 1.317 33.159 31.823 0.032 0.000 0.987 110 V HN 0.104 nan 8.190 nan 0.000 0.477 111 P HA 0.173 nan 4.420 nan 0.000 0.267 111 P C -0.812 176.495 177.300 0.010 0.000 1.205 111 P CA 0.110 63.217 63.100 0.012 0.000 0.765 111 P CB 0.534 32.241 31.700 0.012 0.000 0.828 112 V N 3.146 123.068 119.914 0.014 0.000 2.487 112 V HA 0.598 4.718 4.120 0.000 0.000 0.298 112 V C 0.216 176.331 176.094 0.036 0.000 1.028 112 V CA -0.922 61.387 62.300 0.015 0.000 0.860 112 V CB 1.595 33.430 31.823 0.020 0.000 0.991 112 V HN 0.594 nan 8.190 nan 0.000 0.427 113 A N 4.432 127.266 122.820 0.022 0.000 2.289 113 A HA 0.655 4.975 4.320 0.000 0.000 0.298 113 A C -0.659 176.963 177.584 0.063 0.000 1.208 113 A CA -0.269 51.790 52.037 0.038 0.000 0.845 113 A CB 0.087 19.086 19.000 -0.001 0.000 1.125 113 A HN 0.798 nan 8.150 nan 0.000 0.517 114 F N 3.770 123.698 119.950 -0.036 0.000 2.567 114 F HA 0.475 5.002 4.527 0.000 0.000 0.352 114 F C 1.045 176.824 175.800 -0.034 0.000 1.229 114 F CA -0.346 57.632 58.000 -0.037 0.000 1.228 114 F CB 0.299 39.279 39.000 -0.032 0.000 1.568 114 F HN 0.509 nan 8.300 nan 0.000 0.634 115 G N 4.885 113.491 108.800 -0.325 0.000 4.198 115 G HA2 0.442 4.403 3.960 0.000 0.000 0.282 115 G HA3 0.442 4.403 3.960 0.000 0.000 0.282 115 G C -1.121 173.517 174.900 -0.436 0.000 1.262 115 G CA -0.292 44.637 45.100 -0.286 0.000 1.473 115 G HN 0.333 nan 8.290 nan 0.000 0.624 116 V N 1.752 121.181 119.914 -0.808 0.000 2.357 116 V HA 0.363 4.484 4.120 0.000 0.000 0.284 116 V C 0.389 176.286 176.094 -0.328 0.000 1.018 116 V CA -0.966 60.948 62.300 -0.643 0.000 0.841 116 V CB 1.472 32.756 31.823 -0.899 0.000 0.991 116 V HN 0.296 nan 8.190 nan 0.000 0.437 117 L N 4.759 125.891 121.223 -0.151 0.000 2.416 117 L HA 0.390 4.730 4.340 0.000 0.000 0.272 117 L C 0.517 177.403 176.870 0.026 0.000 1.161 117 L CA 0.254 55.075 54.840 -0.032 0.000 0.845 117 L CB 1.051 43.102 42.059 -0.012 0.000 1.119 117 L HN 0.832 nan 8.230 nan 0.000 0.464 118 T N -1.419 113.199 114.554 0.106 0.000 3.226 118 T HA 0.341 4.691 4.350 0.000 0.000 0.378 118 T C -0.026 174.822 174.700 0.247 0.000 1.380 118 T CA -0.836 61.393 62.100 0.216 0.000 1.396 118 T CB 0.581 69.575 68.868 0.210 0.000 1.044 118 T HN 0.663 nan 8.240 nan 0.000 0.586 119 T N -0.851 113.814 114.554 0.185 0.000 2.937 119 T HA 0.564 4.915 4.350 0.000 0.000 0.283 119 T C 0.606 175.278 174.700 -0.045 0.000 1.012 119 T CA -0.841 61.300 62.100 0.067 0.000 0.997 119 T CB 1.838 70.728 68.868 0.036 0.000 1.136 119 T HN 0.130 nan 8.240 nan 0.000 0.551 120 E N 0.332 120.476 120.200 -0.093 0.000 2.307 120 E HA 0.164 4.514 4.350 0.000 0.000 0.195 120 E C 0.871 177.402 176.600 -0.115 0.000 0.975 120 E CA 0.407 56.706 56.400 -0.169 0.000 0.878 120 E CB 0.284 29.904 29.700 -0.133 0.000 0.845 120 E HN 0.771 nan 8.360 nan 0.000 0.488 121 S N -0.700 114.963 115.700 -0.062 0.000 2.618 121 S HA 0.383 4.853 4.470 0.000 0.000 0.277 121 S C 0.756 175.342 174.600 -0.022 0.000 1.138 121 S CA -0.708 57.466 58.200 -0.044 0.000 0.844 121 S CB 1.035 64.213 63.200 -0.036 0.000 1.127 121 S HN -0.148 nan 8.310 nan 0.000 0.474 122 I N 1.156 121.713 120.570 -0.022 0.000 2.286 122 I HA -0.062 4.108 4.170 0.000 0.000 0.248 122 I C 2.640 178.759 176.117 0.003 0.000 1.115 122 I CA 1.725 63.018 61.300 -0.013 0.000 1.392 122 I CB -0.879 37.099 38.000 -0.037 0.000 1.065 122 I HN 0.952 nan 8.210 nan 0.000 0.418 123 E N 1.250 121.447 120.200 -0.004 0.000 2.049 123 E HA -0.298 4.052 4.350 0.000 0.000 0.198 123 E C 2.157 178.765 176.600 0.014 0.000 1.007 123 E CA 1.958 58.361 56.400 0.005 0.000 0.809 123 E CB -0.319 29.379 29.700 -0.003 0.000 0.749 123 E HN 0.572 nan 8.360 nan 0.000 0.450 124 Q N -0.364 119.440 119.800 0.007 0.000 2.084 124 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 124 Q C 2.285 178.299 176.000 0.023 0.000 0.978 124 Q CA 1.396 57.206 55.803 0.012 0.000 0.844 124 Q CB -0.277 28.465 28.738 0.006 0.000 0.898 124 Q HN 0.451 nan 8.270 nan 0.000 0.426 125 A N 1.361 124.197 122.820 0.028 0.000 1.883 125 A HA -0.193 4.127 4.320 0.000 0.000 0.217 125 A C 2.021 179.635 177.584 0.050 0.000 1.186 125 A CA 1.301 53.361 52.037 0.038 0.000 0.624 125 A CB -0.649 18.378 19.000 0.044 0.000 0.822 125 A HN 0.305 nan 8.150 nan 0.000 0.444 126 I N -0.088 120.519 120.570 0.062 0.000 2.335 126 I HA -0.227 3.943 4.170 0.000 0.000 0.251 126 I C 2.116 178.263 176.117 0.049 0.000 1.129 126 I CA 1.540 62.886 61.300 0.077 0.000 1.402 126 I CB -1.516 36.538 38.000 0.089 0.000 1.069 126 I HN 0.480 nan 8.210 nan 0.000 0.424 127 E N 0.797 121.018 120.200 0.036 0.000 2.208 127 E HA -0.126 4.224 4.350 0.000 0.000 0.193 127 E C 1.914 178.527 176.600 0.022 0.000 0.988 127 E CA 0.660 57.076 56.400 0.026 0.000 0.828 127 E CB 0.061 29.773 29.700 0.020 0.000 0.763 127 E HN 0.470 nan 8.360 nan 0.000 0.478 128 R N -0.451 120.063 120.500 0.023 0.000 2.362 128 R HA 0.230 4.571 4.340 0.000 0.000 0.227 128 R C 0.756 177.062 176.300 0.010 0.000 0.905 128 R CA 0.193 56.303 56.100 0.016 0.000 1.067 128 R CB 0.883 31.193 30.300 0.017 0.000 1.078 128 R HN -0.082 nan 8.270 nan 0.000 0.516 129 A N 0.613 123.443 122.820 0.016 0.000 2.708 129 A HA 0.461 4.782 4.320 0.000 0.000 0.293 129 A C 0.728 178.314 177.584 0.004 0.000 1.303 129 A CA 0.148 52.191 52.037 0.010 0.000 0.949 129 A CB 0.061 19.076 19.000 0.024 0.000 1.121 129 A HN 0.291 nan 8.150 nan 0.000 0.542 130 G N -0.600 108.202 108.800 0.004 0.000 2.245 130 G HA2 -0.019 3.941 3.960 0.000 0.000 0.130 130 G HA3 -0.019 3.941 3.960 0.000 0.000 0.130 130 G C 0.257 175.160 174.900 0.006 0.000 1.040 130 G CA 0.594 45.694 45.100 0.001 0.000 0.713 130 G HN 1.411 nan 8.290 nan 0.000 0.488 131 T N -3.245 111.316 114.554 0.011 0.000 2.213 131 T HA 0.502 4.852 4.350 0.000 0.000 0.184 131 T C 1.570 176.277 174.700 0.011 0.000 0.716 131 T CA 0.685 62.793 62.100 0.013 0.000 1.296 131 T CB 0.381 69.261 68.868 0.020 0.000 2.422 131 T HN 0.060 nan 8.240 nan 0.000 0.446 132 K N 1.409 121.817 120.400 0.013 0.000 2.059 132 K HA -0.020 4.300 4.320 0.000 0.000 0.212 132 K C 1.840 178.446 176.600 0.010 0.000 1.050 132 K CA 1.748 58.042 56.287 0.011 0.000 0.927 132 K CB -0.568 31.938 32.500 0.011 0.000 0.714 132 K HN 0.592 nan 8.250 nan 0.000 0.447 133 A N 1.072 123.899 122.820 0.011 0.000 2.640 133 A HA 0.418 4.738 4.320 0.000 0.000 0.282 133 A C 0.690 178.280 177.584 0.009 0.000 1.357 133 A CA 0.339 52.382 52.037 0.011 0.000 0.946 133 A CB -0.678 18.330 19.000 0.013 0.000 1.065 133 A HN 0.429 nan 8.150 nan 0.000 0.541 134 G N 0.371 109.175 108.800 0.007 0.000 2.562 134 G HA2 -0.245 3.715 3.960 0.000 0.000 0.250 134 G HA3 -0.245 3.715 3.960 0.000 0.000 0.250 134 G C -0.253 174.648 174.900 0.001 0.000 1.269 134 G CA 0.026 45.129 45.100 0.004 0.000 0.919 134 G HN 0.816 nan 8.290 nan 0.000 0.574 135 N N 0.437 119.135 118.700 -0.003 0.000 2.617 135 N HA 0.274 5.014 4.740 0.000 0.000 0.263 135 N C 1.113 176.614 175.510 -0.014 0.000 1.074 135 N CA -0.504 52.541 53.050 -0.009 0.000 0.841 135 N CB 1.209 39.689 38.487 -0.012 0.000 1.221 135 N HN 0.558 nan 8.380 nan 0.000 0.529 136 K N 1.183 121.573 120.400 -0.016 0.000 2.281 136 K HA -0.098 4.223 4.320 0.000 0.000 0.203 136 K C 1.480 178.055 176.600 -0.042 0.000 1.046 136 K CA 1.158 57.431 56.287 -0.023 0.000 0.938 136 K CB 0.069 32.553 32.500 -0.027 0.000 0.737 136 K HN 0.621 nan 8.250 nan 0.000 0.458 137 G N 1.176 109.948 108.800 -0.047 0.000 2.484 137 G HA2 -0.271 3.689 3.960 0.000 0.000 0.215 137 G HA3 -0.271 3.689 3.960 0.000 0.000 0.215 137 G C 1.605 176.476 174.900 -0.049 0.000 1.219 137 G CA 1.092 46.156 45.100 -0.060 0.000 0.791 137 G HN 0.363 nan 8.290 nan 0.000 0.550 138 A N 0.449 123.248 122.820 -0.035 0.000 1.978 138 A HA -0.061 4.259 4.320 0.000 0.000 0.220 138 A C 2.177 179.749 177.584 -0.021 0.000 1.170 138 A CA 2.143 54.164 52.037 -0.027 0.000 0.636 138 A CB -0.433 18.556 19.000 -0.019 0.000 0.810 138 A HN 0.566 nan 8.150 nan 0.000 0.448 139 E N -0.153 120.036 120.200 -0.018 0.000 2.072 139 E HA -0.054 4.296 4.350 0.000 0.000 0.190 139 E C 2.114 178.708 176.600 -0.009 0.000 0.982 139 E CA 0.888 57.282 56.400 -0.009 0.000 0.803 139 E CB -0.257 29.442 29.700 -0.002 0.000 0.755 139 E HN 0.513 nan 8.360 nan 0.000 0.453 140 A N 1.374 124.183 122.820 -0.020 0.000 1.902 140 A HA -0.075 4.246 4.320 0.000 0.000 0.217 140 A C 2.418 179.987 177.584 -0.024 0.000 1.181 140 A CA 1.717 53.741 52.037 -0.021 0.000 0.623 140 A CB -0.776 18.195 19.000 -0.049 0.000 0.818 140 A HN 0.419 nan 8.150 nan 0.000 0.443 141 A N -0.658 122.142 122.820 -0.034 0.000 1.908 141 A HA -0.054 4.266 4.320 0.000 0.000 0.218 141 A C 2.030 179.603 177.584 -0.018 0.000 1.181 141 A CA 1.812 53.830 52.037 -0.032 0.000 0.627 141 A CB -0.511 18.467 19.000 -0.036 0.000 0.818 141 A HN 0.398 nan 8.150 nan 0.000 0.445 142 L N 0.269 121.485 121.223 -0.013 0.000 2.072 142 L HA -0.107 4.233 4.340 0.000 0.000 0.205 142 L C 3.001 179.869 176.870 -0.002 0.000 1.079 142 L CA 2.533 57.369 54.840 -0.007 0.000 0.752 142 L CB -1.350 40.707 42.059 -0.005 0.000 0.906 142 L HN 0.656 nan 8.230 nan 0.000 0.436 143 T N -3.357 111.197 114.554 0.000 0.000 2.833 143 T HA -0.156 4.194 4.350 0.000 0.000 0.269 143 T C 1.913 176.616 174.700 0.005 0.000 1.054 143 T CA 1.032 63.136 62.100 0.006 0.000 1.135 143 T CB -0.546 68.330 68.868 0.014 0.000 0.869 143 T HN 0.239 nan 8.240 nan 0.000 0.466 144 A N 2.336 125.156 122.820 0.000 0.000 1.835 144 A HA 0.094 4.414 4.320 0.000 0.000 0.215 144 A C 2.453 180.038 177.584 0.001 0.000 1.199 144 A CA 1.628 53.665 52.037 -0.001 0.000 0.615 144 A CB -1.098 17.895 19.000 -0.011 0.000 0.838 144 A HN 0.522 nan 8.150 nan 0.000 0.444 145 L N -0.825 120.398 121.223 -0.000 0.000 1.978 145 L HA -0.303 4.037 4.340 0.000 0.000 0.218 145 L C 2.747 179.619 176.870 0.004 0.000 1.075 145 L CA 2.248 57.090 54.840 0.002 0.000 0.767 145 L CB -0.786 41.273 42.059 0.000 0.000 0.890 145 L HN 0.632 nan 8.230 nan 0.000 0.434 146 E N -0.305 119.897 120.200 0.003 0.000 2.097 146 E HA -0.278 4.072 4.350 0.000 0.000 0.196 146 E C 2.355 178.958 176.600 0.004 0.000 1.000 146 E CA 1.402 57.804 56.400 0.003 0.000 0.804 146 E CB 0.060 29.762 29.700 0.003 0.000 0.740 146 E HN 0.298 nan 8.360 nan 0.000 0.454 147 M N 0.400 120.003 119.600 0.005 0.000 2.108 147 M HA -0.164 4.317 4.480 0.000 0.000 0.261 147 M C 2.332 178.636 176.300 0.006 0.000 1.066 147 M CA 1.251 56.555 55.300 0.006 0.000 1.107 147 M CB -0.853 31.752 32.600 0.007 0.000 1.356 147 M HN 0.252 nan 8.290 nan 0.000 0.406 148 I N 0.651 121.225 120.570 0.008 0.000 2.113 148 I HA -0.401 3.769 4.170 0.000 0.000 0.242 148 I C 1.994 178.115 176.117 0.007 0.000 1.064 148 I CA 1.506 62.812 61.300 0.009 0.000 1.320 148 I CB -0.695 37.312 38.000 0.011 0.000 1.028 148 I HN 0.336 nan 8.210 nan 0.000 0.406 149 N N 0.377 119.080 118.700 0.006 0.000 2.142 149 N HA -0.108 4.632 4.740 0.000 0.000 0.186 149 N C 1.861 177.373 175.510 0.003 0.000 1.023 149 N CA 1.043 54.096 53.050 0.004 0.000 0.852 149 N CB -0.669 37.820 38.487 0.003 0.000 0.998 149 N HN 0.158 nan 8.380 nan 0.000 0.424 150 V N 1.603 121.519 119.914 0.003 0.000 2.324 150 V HA -0.213 3.908 4.120 0.000 0.000 0.250 150 V C 2.338 178.433 176.094 0.002 0.000 1.060 150 V CA 1.359 63.661 62.300 0.002 0.000 1.042 150 V CB -0.584 31.240 31.823 0.002 0.000 0.650 150 V HN 0.239 nan 8.190 nan 0.000 0.450 151 L N -0.361 120.864 121.223 0.003 0.000 1.973 151 L HA -0.200 4.141 4.340 0.000 0.000 0.208 151 L C 2.608 179.480 176.870 0.003 0.000 1.073 151 L CA 2.108 56.950 54.840 0.003 0.000 0.746 151 L CB -0.712 41.349 42.059 0.005 0.000 0.891 151 L HN 0.262 nan 8.230 nan 0.000 0.433 152 K N 0.595 120.997 120.400 0.003 0.000 2.207 152 K HA -0.235 4.085 4.320 0.000 0.000 0.208 152 K C 1.342 177.943 176.600 0.001 0.000 1.046 152 K CA 1.548 57.836 56.287 0.002 0.000 0.929 152 K CB -0.129 32.372 32.500 0.003 0.000 0.720 152 K HN 0.337 nan 8.250 nan 0.000 0.463 153 A N 1.153 123.974 122.820 0.001 0.000 2.416 153 A HA 0.262 4.583 4.320 0.000 0.000 0.252 153 A C 0.048 177.632 177.584 0.000 0.000 1.353 153 A CA -0.086 51.951 52.037 0.001 0.000 0.996 153 A CB -0.783 18.218 19.000 0.001 0.000 0.961 153 A HN 0.378 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 4.170 4.170 0.000 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