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 2bj7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELIRFSISI PSKLLEKFDQ IIEEIGYENR SEAIRDLIRD FIIRHEWEVG DATA SEQUENCE NEEVAGTITI VYNHDEGDVV KALLDLQHEY LDEIISSLHV HMDEHNCLEV DATA SEQUENCE IVVKGEAKKI KMIADKLLSL KGVKHGKLVM TSTGKEL 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 E N 2.772 122.983 120.200 0.019 0.000 2.076 2 E HA 0.172 4.522 4.350 0.000 0.000 0.190 2 E C -0.077 176.539 176.600 0.028 0.000 0.979 2 E CA 1.100 57.513 56.400 0.022 0.000 0.807 2 E CB 0.203 29.914 29.700 0.018 0.000 0.761 2 E HN 0.577 nan 8.360 nan 0.000 0.454 3 L N 1.114 122.353 121.223 0.028 0.000 2.346 3 L HA 0.471 4.811 4.340 0.000 0.000 0.274 3 L C -0.140 176.758 176.870 0.047 0.000 1.007 3 L CA -0.559 54.302 54.840 0.034 0.000 0.818 3 L CB 1.971 44.042 42.059 0.020 0.000 1.284 3 L HN -0.147 nan 8.230 nan 0.000 0.424 4 I N 2.851 123.468 120.570 0.079 0.000 2.389 4 I HA 0.400 4.570 4.170 0.000 0.000 0.288 4 I C -0.206 176.002 176.117 0.153 0.000 0.999 4 I CA -0.501 60.871 61.300 0.121 0.000 1.129 4 I CB 1.924 40.014 38.000 0.149 0.000 1.288 4 I HN 0.565 nan 8.210 nan 0.000 0.444 5 R N 7.172 127.732 120.500 0.100 0.000 2.312 5 R HA 0.682 5.022 4.340 0.000 0.000 0.311 5 R C -1.447 174.924 176.300 0.118 0.000 1.004 5 R CA -0.249 55.856 56.100 0.008 0.000 0.902 5 R CB 0.941 31.229 30.300 -0.019 0.000 1.073 5 R HN 0.553 nan 8.270 nan 0.000 0.457 6 F N -0.436 119.502 119.950 -0.020 0.000 2.711 6 F HA 0.588 5.115 4.527 0.000 0.000 0.313 6 F C -1.335 174.449 175.800 -0.027 0.000 1.141 6 F CA -1.078 56.908 58.000 -0.024 0.000 0.941 6 F CB 1.306 40.289 39.000 -0.028 0.000 1.349 6 F HN 0.241 nan 8.300 nan 0.000 0.464 7 S N 1.403 117.221 115.700 0.197 0.000 2.638 7 S HA 0.819 5.289 4.470 0.000 0.000 0.298 7 S C -1.193 173.503 174.600 0.160 0.000 1.111 7 S CA -0.738 57.508 58.200 0.077 0.000 1.027 7 S CB 1.698 64.924 63.200 0.043 0.000 1.064 7 S HN 0.784 nan 8.310 nan 0.000 0.525 8 I N 0.622 121.228 120.570 0.059 0.000 2.827 8 I HA 0.442 4.612 4.170 0.000 0.000 0.298 8 I C -1.333 174.786 176.117 0.003 0.000 1.235 8 I CA -0.237 61.094 61.300 0.053 0.000 1.021 8 I CB 2.128 40.163 38.000 0.058 0.000 1.259 8 I HN 0.550 nan 8.210 nan 0.000 0.427 9 S N 6.828 122.525 115.700 -0.005 0.000 2.472 9 S HA 0.739 5.209 4.470 0.000 0.000 0.303 9 S C -0.696 173.887 174.600 -0.029 0.000 1.099 9 S CA -0.484 57.707 58.200 -0.016 0.000 1.077 9 S CB 1.377 64.570 63.200 -0.012 0.000 1.031 9 S HN 0.377 nan 8.310 nan 0.000 0.487 10 I N 2.788 123.339 120.570 -0.032 0.000 2.722 10 I HA 0.345 4.515 4.170 0.000 0.000 0.295 10 I C -2.543 173.557 176.117 -0.028 0.000 1.161 10 I CA -2.419 58.856 61.300 -0.042 0.000 1.032 10 I CB 2.150 40.111 38.000 -0.065 0.000 1.244 10 I HN 0.365 nan 8.210 nan 0.000 0.421 11 P HA 0.042 nan 4.420 nan 0.000 0.265 11 P C 0.818 178.112 177.300 -0.010 0.000 1.193 11 P CA -0.009 63.081 63.100 -0.018 0.000 0.765 11 P CB 0.710 32.398 31.700 -0.019 0.000 0.823 12 S N 3.023 118.720 115.700 -0.005 0.000 2.374 12 S HA -0.231 4.239 4.470 0.000 0.000 0.227 12 S C 1.616 176.223 174.600 0.011 0.000 1.037 12 S CA 1.038 59.241 58.200 0.004 0.000 1.024 12 S CB -0.520 62.682 63.200 0.003 0.000 0.861 12 S HN 0.304 nan 8.310 nan 0.000 0.456 13 K N 1.201 121.605 120.400 0.007 0.000 2.032 13 K HA 0.027 4.347 4.320 0.000 0.000 0.209 13 K C 2.133 178.745 176.600 0.021 0.000 1.048 13 K CA 1.100 57.394 56.287 0.012 0.000 0.927 13 K CB -1.181 31.323 32.500 0.006 0.000 0.712 13 K HN 0.421 nan 8.250 nan 0.000 0.441 14 L N 1.051 122.283 121.223 0.014 0.000 2.046 14 L HA -0.113 4.227 4.340 0.000 0.000 0.208 14 L C 2.206 179.107 176.870 0.052 0.000 1.077 14 L CA 1.210 56.061 54.840 0.019 0.000 0.747 14 L CB -0.583 41.468 42.059 -0.013 0.000 0.896 14 L HN 0.071 nan 8.230 nan 0.000 0.432 15 L N -0.570 120.679 121.223 0.043 0.000 2.141 15 L HA -0.154 4.186 4.340 0.000 0.000 0.209 15 L C 2.326 179.270 176.870 0.124 0.000 1.094 15 L CA 1.570 56.465 54.840 0.091 0.000 0.763 15 L CB -0.613 41.475 42.059 0.049 0.000 0.908 15 L HN 0.379 nan 8.230 nan 0.000 0.437 16 E N -0.485 119.759 120.200 0.073 0.000 2.031 16 E HA -0.293 4.057 4.350 0.000 0.000 0.193 16 E C 2.154 178.792 176.600 0.063 0.000 0.994 16 E CA 1.544 57.977 56.400 0.055 0.000 0.800 16 E CB -0.174 29.546 29.700 0.033 0.000 0.752 16 E HN 0.422 nan 8.360 nan 0.000 0.447 17 K N 0.228 120.673 120.400 0.074 0.000 2.057 17 K HA -0.185 4.135 4.320 0.000 0.000 0.207 17 K C 2.027 178.691 176.600 0.107 0.000 1.049 17 K CA 1.185 57.516 56.287 0.073 0.000 0.931 17 K CB -0.206 32.337 32.500 0.070 0.000 0.714 17 K HN 0.027 nan 8.250 nan 0.000 0.440 18 F N 2.377 122.321 119.950 -0.010 0.000 2.126 18 F HA -0.242 4.285 4.527 0.000 0.000 0.299 18 F C 1.712 177.507 175.800 -0.008 0.000 1.096 18 F CA 1.752 59.744 58.000 -0.013 0.000 1.255 18 F CB -0.243 38.741 39.000 -0.026 0.000 0.997 18 F HN 0.116 nan 8.300 nan 0.000 0.479 19 D N -0.081 120.315 120.400 -0.006 0.000 2.117 19 D HA -0.236 4.404 4.640 0.000 0.000 0.197 19 D C 2.218 178.448 176.300 -0.116 0.000 0.987 19 D CA 1.405 55.341 54.000 -0.107 0.000 0.829 19 D CB -0.626 40.174 40.800 -0.000 0.000 0.961 19 D HN 0.489 nan 8.370 nan 0.000 0.460 20 Q N 0.458 120.224 119.800 -0.055 0.000 2.030 20 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 20 Q C 2.428 178.390 176.000 -0.064 0.000 0.986 20 Q CA 1.239 57.016 55.803 -0.043 0.000 0.843 20 Q CB -0.162 28.567 28.738 -0.015 0.000 0.904 20 Q HN 0.280 nan 8.270 nan 0.000 0.420 21 I N 1.326 121.848 120.570 -0.081 0.000 2.127 21 I HA -0.316 3.854 4.170 0.000 0.000 0.241 21 I C 2.556 178.615 176.117 -0.096 0.000 1.075 21 I CA 1.545 62.799 61.300 -0.077 0.000 1.334 21 I CB -0.622 37.342 38.000 -0.059 0.000 1.040 21 I HN 0.428 nan 8.210 nan 0.000 0.405 22 I N -0.993 119.444 120.570 -0.221 0.000 2.454 22 I HA -0.202 3.968 4.170 0.000 0.000 0.254 22 I C 2.091 178.210 176.117 0.003 0.000 1.156 22 I CA 1.487 62.730 61.300 -0.096 0.000 1.433 22 I CB -0.576 37.188 38.000 -0.393 0.000 1.082 22 I HN 0.255 nan 8.210 nan 0.000 0.432 23 E N 1.636 121.802 120.200 -0.057 0.000 2.047 23 E HA -0.191 4.159 4.350 0.000 0.000 0.191 23 E C 2.109 178.695 176.600 -0.023 0.000 0.987 23 E CA 1.553 57.937 56.400 -0.028 0.000 0.799 23 E CB -0.103 29.576 29.700 -0.036 0.000 0.752 23 E HN 0.626 nan 8.360 nan 0.000 0.449 24 E N 0.822 121.005 120.200 -0.029 0.000 2.038 24 E HA -0.204 4.146 4.350 0.000 0.000 0.195 24 E C 2.167 178.742 176.600 -0.041 0.000 1.000 24 E CA 1.036 57.419 56.400 -0.029 0.000 0.803 24 E CB -0.220 29.466 29.700 -0.025 0.000 0.750 24 E HN 0.279 nan 8.360 nan 0.000 0.448 25 I N -0.013 120.531 120.570 -0.044 0.000 2.399 25 I HA -0.193 3.978 4.170 0.000 0.000 0.254 25 I C 1.573 177.594 176.117 -0.160 0.000 1.146 25 I CA 1.197 62.438 61.300 -0.099 0.000 1.412 25 I CB -0.372 37.565 38.000 -0.104 0.000 1.076 25 I HN 0.390 nan 8.210 nan 0.000 0.432 26 G N -0.476 108.260 108.800 -0.106 0.000 2.138 26 G HA2 -0.260 3.700 3.960 0.000 0.000 0.193 26 G HA3 -0.260 3.700 3.960 0.000 0.000 0.193 26 G C 0.047 174.887 174.900 -0.100 0.000 0.998 26 G CA -0.662 44.376 45.100 -0.104 0.000 0.668 26 G HN 0.299 nan 8.290 nan 0.000 0.516 27 Y N 0.827 121.091 120.300 -0.059 0.000 2.411 27 Y HA 0.305 4.855 4.550 0.000 0.000 0.333 27 Y C 1.832 177.702 175.900 -0.050 0.000 1.186 27 Y CA 0.566 58.632 58.100 -0.056 0.000 1.381 27 Y CB 0.652 39.060 38.460 -0.085 0.000 1.273 27 Y HN 0.265 nan 8.280 nan 0.000 0.546 28 E N 1.323 121.622 120.200 0.165 0.000 2.230 28 E HA -0.061 4.289 4.350 0.000 0.000 0.192 28 E C -0.409 176.221 176.600 0.050 0.000 0.987 28 E CA 0.623 57.068 56.400 0.075 0.000 0.841 28 E CB 0.133 29.866 29.700 0.055 0.000 0.783 28 E HN 0.690 nan 8.360 nan 0.000 0.481 29 N N -1.935 116.795 118.700 0.050 0.000 2.927 29 N HA 0.159 4.899 4.740 0.000 0.000 0.248 29 N C -0.135 175.342 175.510 -0.055 0.000 1.443 29 N CA -0.741 52.307 53.050 -0.004 0.000 0.870 29 N CB 0.734 39.217 38.487 -0.006 0.000 1.444 29 N HN -0.294 nan 8.380 nan 0.000 0.519 30 R N -0.222 120.253 120.500 -0.042 0.000 2.127 30 R HA -0.031 4.309 4.340 0.000 0.000 0.238 30 R C 1.094 177.371 176.300 -0.039 0.000 1.134 30 R CA 1.792 57.890 56.100 -0.003 0.000 0.975 30 R CB -0.428 29.923 30.300 0.085 0.000 0.865 30 R HN 0.614 nan 8.270 nan 0.000 0.447 31 S N 0.841 116.503 115.700 -0.063 0.000 2.399 31 S HA -0.137 4.334 4.470 0.000 0.000 0.231 31 S C 1.617 176.175 174.600 -0.069 0.000 1.022 31 S CA 1.151 59.306 58.200 -0.076 0.000 0.983 31 S CB -0.060 63.093 63.200 -0.078 0.000 0.803 31 S HN 0.396 nan 8.310 nan 0.000 0.480 32 E N 1.343 121.495 120.200 -0.080 0.000 2.047 32 E HA -0.081 4.269 4.350 0.000 0.000 0.191 32 E C 2.461 178.920 176.600 -0.234 0.000 0.987 32 E CA 1.006 57.377 56.400 -0.048 0.000 0.799 32 E CB -0.271 29.500 29.700 0.118 0.000 0.752 32 E HN 0.500 nan 8.360 nan 0.000 0.449 33 A N 1.461 123.878 122.820 -0.671 0.000 1.858 33 A HA -0.185 4.135 4.320 0.000 0.000 0.216 33 A C 2.208 179.689 177.584 -0.171 0.000 1.190 33 A CA 1.244 52.770 52.037 -0.853 0.000 0.617 33 A CB -0.708 17.755 19.000 -0.895 0.000 0.827 33 A HN 0.138 nan 8.150 nan 0.000 0.443 34 I N -0.859 119.690 120.570 -0.034 0.000 2.286 34 I HA -0.248 3.922 4.170 0.000 0.000 0.248 34 I C 2.687 178.806 176.117 0.003 0.000 1.115 34 I CA 1.533 62.834 61.300 0.002 0.000 1.392 34 I CB -0.340 37.643 38.000 -0.029 0.000 1.065 34 I HN 0.401 nan 8.210 nan 0.000 0.418 35 R N 1.133 121.631 120.500 -0.004 0.000 2.091 35 R HA -0.215 4.125 4.340 0.000 0.000 0.238 35 R C 1.710 178.041 176.300 0.053 0.000 1.136 35 R CA 2.135 58.252 56.100 0.030 0.000 0.959 35 R CB -0.233 30.086 30.300 0.031 0.000 0.856 35 R HN 0.304 nan 8.270 nan 0.000 0.437 36 D N 0.678 121.114 120.400 0.061 0.000 2.144 36 D HA -0.124 4.516 4.640 0.000 0.000 0.200 36 D C 2.062 178.423 176.300 0.102 0.000 0.978 36 D CA 0.983 55.046 54.000 0.105 0.000 0.833 36 D CB -0.168 40.740 40.800 0.179 0.000 0.961 36 D HN 0.287 nan 8.370 nan 0.000 0.470 37 L N 0.425 121.701 121.223 0.088 0.000 2.083 37 L HA -0.116 4.224 4.340 0.000 0.000 0.209 37 L C 2.501 179.433 176.870 0.104 0.000 1.083 37 L CA 0.721 55.619 54.840 0.097 0.000 0.752 37 L CB -0.288 41.811 42.059 0.066 0.000 0.899 37 L HN 0.020 nan 8.230 nan 0.000 0.433 38 I N -0.618 119.994 120.570 0.069 0.000 2.252 38 I HA -0.268 3.902 4.170 0.000 0.000 0.245 38 I C 2.875 179.075 176.117 0.137 0.000 1.102 38 I CA 1.035 62.383 61.300 0.080 0.000 1.385 38 I CB -0.312 37.713 38.000 0.042 0.000 1.064 38 I HN 0.247 nan 8.210 nan 0.000 0.414 39 R N 1.023 121.582 120.500 0.099 0.000 2.073 39 R HA -0.197 4.144 4.340 0.000 0.000 0.234 39 R C 1.825 178.165 176.300 0.067 0.000 1.134 39 R CA 2.007 58.154 56.100 0.077 0.000 0.952 39 R CB -0.167 30.171 30.300 0.064 0.000 0.850 39 R HN 0.289 nan 8.270 nan 0.000 0.433 40 D N -0.034 120.417 120.400 0.085 0.000 2.117 40 D HA -0.188 4.452 4.640 0.000 0.000 0.197 40 D C 1.561 177.886 176.300 0.041 0.000 0.987 40 D CA 1.045 55.076 54.000 0.051 0.000 0.829 40 D CB -0.394 40.458 40.800 0.087 0.000 0.961 40 D HN 0.201 nan 8.370 nan 0.000 0.460 41 F N 1.400 121.348 119.950 -0.004 0.000 2.095 41 F HA -0.158 4.369 4.527 0.000 0.000 0.298 41 F C 2.190 178.020 175.800 0.050 0.000 1.104 41 F CA 1.217 59.248 58.000 0.051 0.000 1.232 41 F CB -0.261 38.756 39.000 0.028 0.000 0.987 41 F HN -0.130 nan 8.300 nan 0.000 0.475 42 I N 0.129 120.761 120.570 0.103 0.000 2.163 42 I HA -0.346 3.824 4.170 0.000 0.000 0.243 42 I C 2.421 178.415 176.117 -0.205 0.000 1.085 42 I CA 1.606 62.887 61.300 -0.032 0.000 1.347 42 I CB -0.555 37.467 38.000 0.036 0.000 1.044 42 I HN 0.176 nan 8.210 nan 0.000 0.408 43 I N 0.444 120.870 120.570 -0.240 0.000 2.163 43 I HA -0.306 3.864 4.170 0.000 0.000 0.243 43 I C 2.696 178.252 176.117 -0.935 0.000 1.085 43 I CA 1.513 62.552 61.300 -0.436 0.000 1.347 43 I CB -0.432 37.385 38.000 -0.304 0.000 1.044 43 I HN 0.184 nan 8.210 nan 0.000 0.408 44 R N -0.358 119.608 120.500 -0.890 0.000 2.148 44 R HA -0.101 4.239 4.340 0.000 0.000 0.227 44 R C 1.577 177.328 176.300 -0.915 0.000 1.103 44 R CA 0.871 56.262 56.100 -1.183 0.000 0.983 44 R CB -0.307 29.570 30.300 -0.706 0.000 0.874 44 R HN 0.520 nan 8.270 nan 0.000 0.451 45 H N -0.360 118.322 119.070 -0.647 0.000 2.517 45 H HA 0.133 4.689 4.556 0.000 0.000 0.282 45 H C 0.748 175.897 175.328 -0.298 0.000 1.023 45 H CA 0.367 56.135 56.048 -0.467 0.000 1.169 45 H CB 0.676 30.063 29.762 -0.624 0.000 1.454 45 H HN 0.343 nan 8.280 nan 0.000 0.556 46 E N -0.457 119.584 120.200 -0.265 0.000 2.413 46 E HA -0.005 4.345 4.350 0.000 0.000 0.203 46 E C 0.042 176.641 176.600 -0.002 0.000 0.957 46 E CA -0.373 55.952 56.400 -0.125 0.000 0.950 46 E CB 0.580 30.201 29.700 -0.133 0.000 0.957 46 E HN 0.177 nan 8.360 nan 0.000 0.497 47 W N 2.696 123.958 121.300 -0.063 0.000 2.257 47 W HA 0.032 4.692 4.660 0.000 0.000 0.337 47 W C 0.971 177.459 176.519 -0.052 0.000 1.321 47 W CA -0.186 57.124 57.345 -0.057 0.000 1.267 47 W CB -0.112 29.304 29.460 -0.073 0.000 1.187 47 W HN -0.012 nan 8.180 nan 0.000 0.565 48 E N 1.488 121.799 120.200 0.185 0.000 2.319 48 E HA 0.269 4.619 4.350 0.000 0.000 0.268 48 E C 0.493 177.128 176.600 0.058 0.000 1.050 48 E CA -0.196 56.257 56.400 0.089 0.000 0.878 48 E CB 1.380 31.115 29.700 0.057 0.000 1.066 48 E HN 0.186 nan 8.360 nan 0.000 0.406 49 V N 0.799 120.733 119.914 0.033 0.000 3.612 49 V HA 0.563 4.683 4.120 0.000 0.000 0.268 49 V C 1.053 177.147 176.094 -0.001 0.000 1.365 49 V CA 0.807 63.114 62.300 0.011 0.000 1.044 49 V CB -0.593 31.235 31.823 0.009 0.000 0.820 49 V HN 0.876 nan 8.190 nan 0.000 0.444 50 G N 1.650 110.453 108.800 0.004 0.000 2.481 50 G HA2 -0.256 3.705 3.960 0.000 0.000 0.230 50 G HA3 -0.256 3.705 3.960 0.000 0.000 0.230 50 G C 0.072 174.971 174.900 -0.001 0.000 1.210 50 G CA 0.629 45.729 45.100 -0.000 0.000 0.936 50 G HN 1.123 nan 8.290 nan 0.000 0.583 51 N N 0.388 119.085 118.700 -0.004 0.000 2.127 51 N HA 0.135 4.875 4.740 0.000 0.000 0.229 51 N C 0.474 175.981 175.510 -0.005 0.000 1.374 51 N CA 1.235 54.283 53.050 -0.004 0.000 0.763 51 N CB 0.250 38.737 38.487 -0.001 0.000 1.269 51 N HN 0.991 nan 8.380 nan 0.000 0.516 52 E N -0.342 119.854 120.200 -0.007 0.000 2.718 52 E HA 0.034 4.384 4.350 0.000 0.000 0.263 52 E C -0.379 176.216 176.600 -0.008 0.000 1.434 52 E CA -0.316 56.079 56.400 -0.008 0.000 1.106 52 E CB 0.286 29.979 29.700 -0.011 0.000 1.029 52 E HN 0.105 nan 8.360 nan 0.000 0.631 53 E N -0.031 120.164 120.200 -0.008 0.000 2.227 53 E HA 0.312 4.662 4.350 0.000 0.000 0.282 53 E C -0.989 175.605 176.600 -0.011 0.000 1.015 53 E CA -0.625 55.770 56.400 -0.008 0.000 0.823 53 E CB 1.377 31.073 29.700 -0.006 0.000 1.081 53 E HN 0.513 nan 8.360 nan 0.000 0.396 54 V N 0.677 120.584 119.914 -0.012 0.000 3.130 54 V HA 1.004 5.124 4.120 0.000 0.000 0.310 54 V C -0.840 175.246 176.094 -0.013 0.000 1.158 54 V CA -0.810 61.482 62.300 -0.014 0.000 1.029 54 V CB 1.633 33.446 31.823 -0.017 0.000 1.057 54 V HN 0.747 nan 8.190 nan 0.000 0.436 55 A N 0.514 123.326 122.820 -0.013 0.000 2.386 55 A HA 1.075 5.395 4.320 0.000 0.000 0.311 55 A C 0.022 177.598 177.584 -0.013 0.000 1.068 55 A CA -0.010 52.020 52.037 -0.012 0.000 0.743 55 A CB 1.516 20.511 19.000 -0.009 0.000 1.258 55 A HN 2.292 nan 8.150 nan 0.000 0.429 56 G N -0.376 108.417 108.800 -0.012 0.000 2.663 56 G HA2 0.774 4.735 3.960 0.000 0.000 0.299 56 G HA3 0.774 4.735 3.960 0.000 0.000 0.299 56 G C -0.746 174.149 174.900 -0.009 0.000 1.372 56 G CA 0.189 45.282 45.100 -0.012 0.000 0.781 56 G HN 1.547 nan 8.290 nan 0.000 0.491 57 T N -2.037 112.512 114.554 -0.008 0.000 2.909 57 T HA 0.727 5.077 4.350 0.000 0.000 0.299 57 T C -0.931 173.766 174.700 -0.004 0.000 1.073 57 T CA -0.603 61.495 62.100 -0.003 0.000 0.999 57 T CB 1.770 70.638 68.868 -0.000 0.000 1.098 57 T HN 0.534 nan 8.240 nan 0.000 0.477 58 I N 2.359 122.929 120.570 0.001 0.000 2.411 58 I HA 0.347 4.517 4.170 0.000 0.000 0.284 58 I C -0.123 176.001 176.117 0.012 0.000 1.012 58 I CA -0.688 60.614 61.300 0.002 0.000 1.119 58 I CB 2.053 40.055 38.000 0.003 0.000 1.261 58 I HN 0.684 nan 8.210 nan 0.000 0.448 59 T N 7.549 122.105 114.554 0.004 0.000 2.799 59 T HA 0.714 5.064 4.350 0.000 0.000 0.286 59 T C -0.193 174.518 174.700 0.018 0.000 0.973 59 T CA -0.314 61.793 62.100 0.011 0.000 1.035 59 T CB 0.991 69.863 68.868 0.007 0.000 0.932 59 T HN 0.519 nan 8.240 nan 0.000 0.469 60 I N -0.534 120.067 120.570 0.052 0.000 2.894 60 I HA 0.882 5.052 4.170 0.000 0.000 0.302 60 I C -1.421 174.759 176.117 0.105 0.000 1.188 60 I CA -1.357 60.005 61.300 0.103 0.000 1.014 60 I CB 2.191 40.295 38.000 0.173 0.000 1.242 60 I HN 0.265 nan 8.210 nan 0.000 0.430 61 V N 4.689 124.685 119.914 0.135 0.000 2.709 61 V HA 0.697 4.818 4.120 0.000 0.000 0.308 61 V C -1.098 175.082 176.094 0.144 0.000 1.062 61 V CA -0.435 61.879 62.300 0.024 0.000 0.901 61 V CB 1.744 33.594 31.823 0.044 0.000 1.003 61 V HN 0.889 nan 8.190 nan 0.000 0.425 62 Y N 1.359 121.695 120.300 0.060 0.000 2.713 62 Y HA 0.571 5.121 4.550 0.000 0.000 0.335 62 Y C -0.894 175.064 175.900 0.095 0.000 1.222 62 Y CA -1.362 56.781 58.100 0.072 0.000 1.061 62 Y CB 1.407 39.911 38.460 0.074 0.000 1.314 62 Y HN 0.481 nan 8.280 nan 0.000 0.453 63 N N 1.770 120.634 118.700 0.273 0.000 2.420 63 N HA 0.053 4.793 4.740 0.000 0.000 0.249 63 N C 0.797 176.474 175.510 0.278 0.000 1.033 63 N CA -0.144 53.004 53.050 0.164 0.000 0.944 63 N CB 0.369 38.884 38.487 0.047 0.000 1.113 63 N HN 1.042 nan 8.380 nan 0.000 0.502 64 H N 2.010 121.295 119.070 0.359 0.000 2.545 64 H HA 0.006 4.563 4.556 0.000 0.000 0.282 64 H C -0.533 174.929 175.328 0.225 0.000 1.020 64 H CA 0.606 56.888 56.048 0.390 0.000 1.243 64 H CB 0.415 30.404 29.762 0.378 0.000 1.377 64 H HN 0.465 nan 8.280 nan 0.000 0.581 65 D N 0.937 121.182 120.400 -0.258 0.000 2.339 65 D HA 0.016 4.656 4.640 0.000 0.000 0.217 65 D C 0.238 176.514 176.300 -0.041 0.000 1.050 65 D CA 0.085 54.011 54.000 -0.124 0.000 0.856 65 D CB 0.515 41.220 40.800 -0.159 0.000 0.922 65 D HN 0.594 nan 8.370 nan 0.000 0.518 66 E N 0.410 120.607 120.200 -0.006 0.000 2.259 66 E HA 0.371 4.721 4.350 0.000 0.000 0.281 66 E C 1.089 177.696 176.600 0.012 0.000 1.027 66 E CA -0.232 56.168 56.400 -0.001 0.000 0.838 66 E CB 1.030 30.738 29.700 0.015 0.000 1.066 66 E HN 0.109 nan 8.360 nan 0.000 0.401 67 G N 4.652 113.452 108.800 0.000 0.000 2.660 67 G HA2 -0.369 3.591 3.960 0.000 0.000 0.338 67 G HA3 -0.369 3.591 3.960 0.000 0.000 0.338 67 G C 0.317 175.221 174.900 0.006 0.000 1.336 67 G CA 0.788 45.888 45.100 0.000 0.000 0.990 67 G HN 0.845 nan 8.290 nan 0.000 0.537 68 D N -0.248 120.151 120.400 -0.001 0.000 2.670 68 D HA 0.266 4.906 4.640 0.000 0.000 0.255 68 D C 1.682 177.970 176.300 -0.020 0.000 1.286 68 D CA 0.511 54.511 54.000 -0.002 0.000 0.830 68 D CB 0.349 41.147 40.800 -0.004 0.000 1.065 68 D HN 0.476 nan 8.370 nan 0.000 0.486 69 V N 0.228 120.122 119.914 -0.034 0.000 2.332 69 V HA -0.266 3.854 4.120 0.000 0.000 0.248 69 V C 2.132 178.136 176.094 -0.151 0.000 1.055 69 V CA 1.687 63.925 62.300 -0.105 0.000 1.038 69 V CB -0.092 31.646 31.823 -0.142 0.000 0.651 69 V HN 0.224 nan 8.190 nan 0.000 0.450 70 V N 0.124 119.994 119.914 -0.074 0.000 2.343 70 V HA -0.280 3.840 4.120 0.000 0.000 0.247 70 V C 2.459 178.544 176.094 -0.015 0.000 1.051 70 V CA 2.624 64.907 62.300 -0.029 0.000 1.036 70 V CB -0.753 31.132 31.823 0.104 0.000 0.654 70 V HN 0.633 nan 8.190 nan 0.000 0.451 71 K N 0.117 120.513 120.400 -0.007 0.000 2.057 71 K HA -0.118 4.202 4.320 0.000 0.000 0.206 71 K C 2.215 178.805 176.600 -0.015 0.000 1.050 71 K CA 1.387 57.668 56.287 -0.009 0.000 0.935 71 K CB -0.301 32.194 32.500 -0.007 0.000 0.715 71 K HN 0.398 nan 8.250 nan 0.000 0.439 72 A N 1.563 124.369 122.820 -0.024 0.000 1.877 72 A HA -0.143 4.177 4.320 0.000 0.000 0.216 72 A C 2.143 179.720 177.584 -0.011 0.000 1.186 72 A CA 1.345 53.371 52.037 -0.018 0.000 0.620 72 A CB -0.687 18.296 19.000 -0.027 0.000 0.822 72 A HN 0.327 nan 8.150 nan 0.000 0.443 73 L N -0.786 120.411 121.223 -0.043 0.000 2.012 73 L HA -0.210 4.130 4.340 0.000 0.000 0.210 73 L C 2.664 179.562 176.870 0.046 0.000 1.073 73 L CA 1.280 56.104 54.840 -0.026 0.000 0.748 73 L CB -0.497 41.497 42.059 -0.109 0.000 0.891 73 L HN 0.397 nan 8.230 nan 0.000 0.431 74 L N -0.617 120.637 121.223 0.051 0.000 2.017 74 L HA -0.248 4.092 4.340 0.000 0.000 0.208 74 L C 2.309 179.253 176.870 0.124 0.000 1.073 74 L CA 1.263 56.168 54.840 0.109 0.000 0.745 74 L CB -0.578 41.504 42.059 0.037 0.000 0.894 74 L HN 0.294 nan 8.230 nan 0.000 0.432 75 D N -0.166 120.259 120.400 0.042 0.000 2.123 75 D HA -0.200 4.440 4.640 0.000 0.000 0.196 75 D C 1.983 178.330 176.300 0.077 0.000 0.992 75 D CA 1.067 55.088 54.000 0.035 0.000 0.833 75 D CB -0.212 40.589 40.800 0.001 0.000 0.954 75 D HN 0.118 nan 8.370 nan 0.000 0.455 76 L N 0.916 122.191 121.223 0.087 0.000 2.046 76 L HA -0.167 4.173 4.340 0.000 0.000 0.208 76 L C 2.015 179.005 176.870 0.201 0.000 1.077 76 L CA 1.728 56.647 54.840 0.131 0.000 0.747 76 L CB -0.593 41.542 42.059 0.127 0.000 0.896 76 L HN 0.004 nan 8.230 nan 0.000 0.432 77 Q N -1.433 118.477 119.800 0.183 0.000 2.119 77 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 77 Q C 2.022 178.094 176.000 0.119 0.000 0.972 77 Q CA 1.443 57.352 55.803 0.176 0.000 0.847 77 Q CB -0.271 28.547 28.738 0.133 0.000 0.903 77 Q HN 0.672 nan 8.270 nan 0.000 0.433 78 H N 0.371 119.464 119.070 0.038 0.000 2.545 78 H HA -0.040 4.516 4.556 0.000 0.000 0.282 78 H C 1.210 176.505 175.328 -0.055 0.000 1.020 78 H CA 0.785 56.834 56.048 0.002 0.000 1.243 78 H CB 0.450 30.209 29.762 -0.005 0.000 1.377 78 H HN 0.403 nan 8.280 nan 0.000 0.581 79 E N -0.012 120.164 120.200 -0.039 0.000 2.299 79 E HA -0.075 4.275 4.350 0.000 0.000 0.193 79 E C -0.097 176.205 176.600 -0.496 0.000 0.998 79 E CA 0.415 56.633 56.400 -0.303 0.000 0.851 79 E CB 0.327 29.740 29.700 -0.479 0.000 0.795 79 E HN 0.477 nan 8.360 nan 0.000 0.492 80 Y N 0.502 120.806 120.300 0.005 0.000 2.631 80 Y HA 0.233 4.783 4.550 -0.000 0.000 0.361 80 Y C 1.044 176.925 175.900 -0.031 0.000 0.941 80 Y CA -0.371 57.724 58.100 -0.008 0.000 1.327 80 Y CB 0.136 38.595 38.460 -0.003 0.000 1.299 80 Y HN -0.061 nan 8.280 nan 0.000 0.578 81 L N -0.343 120.894 121.223 0.023 0.000 2.187 81 L HA -0.233 4.107 4.340 0.000 0.000 0.213 81 L C 1.387 178.263 176.870 0.010 0.000 1.100 81 L CA 1.309 56.136 54.840 -0.021 0.000 0.765 81 L CB -0.090 41.940 42.059 -0.049 0.000 0.904 81 L HN 0.484 nan 8.230 nan 0.000 0.437 82 D N -0.015 120.410 120.400 0.042 0.000 2.149 82 D HA -0.135 4.505 4.640 0.000 0.000 0.201 82 D C 1.950 178.275 176.300 0.042 0.000 0.972 82 D CA 1.140 55.164 54.000 0.039 0.000 0.835 82 D CB 0.089 40.917 40.800 0.048 0.000 0.966 82 D HN 0.381 nan 8.370 nan 0.000 0.476 83 E N 0.405 120.646 120.200 0.069 0.000 2.190 83 E HA 0.147 4.497 4.350 0.000 0.000 0.191 83 E C 0.699 177.312 176.600 0.022 0.000 0.978 83 E CA 0.105 56.528 56.400 0.038 0.000 0.839 83 E CB 0.350 30.064 29.700 0.023 0.000 0.787 83 E HN 0.253 nan 8.360 nan 0.000 0.473 84 I N 1.799 122.390 120.570 0.035 0.000 2.337 84 I HA 0.075 4.245 4.170 0.000 0.000 0.291 84 I C 0.894 177.011 176.117 0.000 0.000 1.046 84 I CA -0.044 61.266 61.300 0.016 0.000 1.324 84 I CB 0.790 38.804 38.000 0.024 0.000 1.409 84 I HN 0.041 nan 8.210 nan 0.000 0.494 85 I N 3.728 124.298 120.570 0.001 0.000 2.296 85 I HA -0.043 4.127 4.170 0.000 0.000 0.242 85 I C 0.723 176.838 176.117 -0.003 0.000 1.087 85 I CA 1.037 62.336 61.300 -0.002 0.000 1.393 85 I CB -0.004 37.997 38.000 0.001 0.000 1.093 85 I HN 0.530 nan 8.210 nan 0.000 0.421 86 S N -0.876 114.827 115.700 0.004 0.000 2.611 86 S HA 0.454 4.924 4.470 0.000 0.000 0.268 86 S C -1.044 173.570 174.600 0.023 0.000 1.156 86 S CA -0.795 57.411 58.200 0.011 0.000 0.817 86 S CB 2.023 65.230 63.200 0.011 0.000 1.122 86 S HN 0.314 nan 8.310 nan 0.000 0.466 87 S N 0.586 116.308 115.700 0.037 0.000 2.541 87 S HA 0.787 5.257 4.470 0.000 0.000 0.280 87 S C -1.513 173.123 174.600 0.060 0.000 1.112 87 S CA -0.722 57.510 58.200 0.054 0.000 0.925 87 S CB 1.510 64.758 63.200 0.081 0.000 1.067 87 S HN 0.657 nan 8.310 nan 0.000 0.479 88 L N 2.649 123.903 121.223 0.052 0.000 2.307 88 L HA 0.650 4.990 4.340 0.000 0.000 0.284 88 L C -0.794 176.113 176.870 0.062 0.000 1.023 88 L CA -0.132 54.734 54.840 0.045 0.000 0.810 88 L CB 1.227 43.296 42.059 0.016 0.000 1.231 88 L HN 1.036 nan 8.230 nan 0.000 0.423 89 H N 3.322 122.354 119.070 -0.063 0.000 2.529 89 H HA 0.769 5.325 4.556 0.000 0.000 0.348 89 H C -1.630 173.550 175.328 -0.247 0.000 1.079 89 H CA -0.815 55.160 56.048 -0.120 0.000 1.198 89 H CB 1.737 31.439 29.762 -0.101 0.000 1.521 89 H HN 0.470 nan 8.280 nan 0.000 0.514 90 V N 5.529 125.303 119.914 -0.234 0.000 2.531 90 V HA 0.145 4.265 4.120 0.000 0.000 0.301 90 V C -0.569 175.408 176.094 -0.195 0.000 1.034 90 V CA -0.932 61.255 62.300 -0.188 0.000 0.865 90 V CB 1.377 33.128 31.823 -0.120 0.000 0.995 90 V HN 0.848 nan 8.190 nan 0.000 0.424 91 H N 6.374 125.520 119.070 0.127 0.000 2.934 91 H HA 0.287 4.844 4.556 0.000 0.000 0.273 91 H C 0.699 176.041 175.328 0.023 0.000 1.121 91 H CA -0.471 55.631 56.048 0.090 0.000 1.451 91 H CB 1.175 30.985 29.762 0.080 0.000 1.469 91 H HN 0.504 nan 8.280 nan 0.000 0.476 92 M N 1.597 121.249 119.600 0.086 0.000 2.123 92 M HA -0.056 4.424 4.480 0.000 0.000 0.263 92 M C 0.456 176.791 176.300 0.059 0.000 1.069 92 M CA 1.337 56.663 55.300 0.043 0.000 1.133 92 M CB -0.412 32.191 32.600 0.006 0.000 1.356 92 M HN 0.596 nan 8.290 nan 0.000 0.415 93 D N -2.505 117.939 120.400 0.073 0.000 2.825 93 D HA 0.098 4.739 4.640 0.000 0.000 0.327 93 D C 0.379 176.698 176.300 0.033 0.000 1.277 93 D CA -0.552 53.477 54.000 0.048 0.000 0.950 93 D CB 0.705 41.532 40.800 0.045 0.000 1.438 93 D HN 0.062 nan 8.370 nan 0.000 0.526 94 E N -1.362 118.807 120.200 -0.051 0.000 2.147 94 E HA -0.307 4.043 4.350 0.000 0.000 0.199 94 E C 0.752 177.205 176.600 -0.244 0.000 1.005 94 E CA 1.662 57.941 56.400 -0.202 0.000 0.810 94 E CB 0.012 29.491 29.700 -0.369 0.000 0.736 94 E HN 0.449 nan 8.360 nan 0.000 0.460 95 H N -1.481 117.652 119.070 0.105 0.000 2.800 95 H HA 0.208 4.764 4.556 0.000 0.000 0.257 95 H C 0.245 175.639 175.328 0.110 0.000 0.967 95 H CA -0.144 55.924 56.048 0.033 0.000 1.192 95 H CB 0.321 30.044 29.762 -0.064 0.000 1.441 95 H HN 0.022 nan 8.280 nan 0.000 0.461 96 N N 1.345 120.165 118.700 0.199 0.000 2.499 96 N HA 0.186 4.926 4.740 0.000 0.000 0.281 96 N C -0.511 175.015 175.510 0.026 0.000 1.098 96 N CA 0.116 53.220 53.050 0.091 0.000 0.979 96 N CB 1.752 40.264 38.487 0.042 0.000 1.121 96 N HN 0.087 nan 8.380 nan 0.000 0.466 97 C N 1.791 120.965 119.300 -0.211 0.000 2.634 97 C HA 0.573 5.033 4.460 0.000 0.000 0.313 97 C C 0.178 174.800 174.990 -0.613 0.000 1.198 97 C CA -0.893 57.866 59.018 -0.432 0.000 1.605 97 C CB 1.153 28.543 27.740 -0.584 0.000 2.196 97 C HN 0.635 nan 8.230 nan 0.000 0.486 98 L N 2.362 123.280 121.223 -0.508 0.000 2.346 98 L HA 0.692 5.032 4.340 0.000 0.000 0.276 98 L C -0.429 176.215 176.870 -0.376 0.000 1.006 98 L CA 0.135 54.776 54.840 -0.332 0.000 0.817 98 L CB 1.274 43.227 42.059 -0.176 0.000 1.272 98 L HN 0.847 nan 8.230 nan 0.000 0.421 99 E N 3.342 123.433 120.200 -0.181 0.000 2.293 99 E HA 0.586 4.936 4.350 0.000 0.000 0.270 99 E C -1.918 174.685 176.600 0.005 0.000 0.879 99 E CA -0.782 55.577 56.400 -0.070 0.000 0.756 99 E CB 2.521 32.279 29.700 0.095 0.000 1.208 99 E HN 0.436 nan 8.360 nan 0.000 0.428 100 V N 5.370 125.292 119.914 0.014 0.000 2.483 100 V HA 0.416 4.536 4.120 0.000 0.000 0.297 100 V C -0.304 175.809 176.094 0.031 0.000 1.027 100 V CA -0.624 61.687 62.300 0.019 0.000 0.855 100 V CB 1.342 33.169 31.823 0.006 0.000 0.995 100 V HN 0.613 nan 8.190 nan 0.000 0.424 101 I N 4.950 125.539 120.570 0.032 0.000 2.321 101 I HA 0.418 4.588 4.170 0.000 0.000 0.291 101 I C -0.258 175.868 176.117 0.016 0.000 0.998 101 I CA -0.767 60.551 61.300 0.031 0.000 1.227 101 I CB 1.841 39.863 38.000 0.036 0.000 1.368 101 I HN 0.276 nan 8.210 nan 0.000 0.466 102 V N 7.361 127.283 119.914 0.013 0.000 2.465 102 V HA 0.407 4.527 4.120 0.000 0.000 0.279 102 V C 0.189 176.284 176.094 0.002 0.000 1.045 102 V CA -0.455 61.848 62.300 0.005 0.000 0.938 102 V CB 1.487 33.313 31.823 0.005 0.000 0.986 102 V HN 0.568 nan 8.190 nan 0.000 0.467 103 V N 2.661 122.573 119.914 -0.005 0.000 3.040 103 V HA 0.904 5.024 4.120 0.000 0.000 0.312 103 V C -0.843 175.245 176.094 -0.010 0.000 1.115 103 V CA -1.085 61.210 62.300 -0.009 0.000 0.998 103 V CB 2.172 33.982 31.823 -0.021 0.000 1.042 103 V HN 0.975 nan 8.190 nan 0.000 0.433 104 K N 1.304 121.699 120.400 -0.009 0.000 2.525 104 K HA 0.946 5.266 4.320 0.000 0.000 0.254 104 K C -0.403 176.193 176.600 -0.007 0.000 0.934 104 K CA -0.095 56.187 56.287 -0.008 0.000 0.802 104 K CB 2.036 34.534 32.500 -0.004 0.000 1.295 104 K HN 1.923 nan 8.250 nan 0.000 0.433 105 G N 1.447 110.241 108.800 -0.009 0.000 2.351 105 G HA2 0.069 4.029 3.960 0.000 0.000 0.279 105 G HA3 0.069 4.029 3.960 0.000 0.000 0.279 105 G C -1.670 173.224 174.900 -0.010 0.000 1.297 105 G CA -1.014 44.082 45.100 -0.006 0.000 0.886 105 G HN 0.572 nan 8.290 nan 0.000 0.493 106 E N 0.524 120.720 120.200 -0.008 0.000 2.344 106 E HA 0.404 4.754 4.350 0.000 0.000 0.270 106 E C 1.482 178.073 176.600 -0.016 0.000 1.021 106 E CA 0.242 56.637 56.400 -0.009 0.000 0.887 106 E CB 1.579 31.278 29.700 -0.003 0.000 0.997 106 E HN 0.770 nan 8.360 nan 0.000 0.429 107 A N 4.289 127.100 122.820 -0.015 0.000 1.958 107 A HA -0.302 4.018 4.320 0.000 0.000 0.221 107 A C 1.965 179.537 177.584 -0.019 0.000 1.178 107 A CA 1.844 53.870 52.037 -0.017 0.000 0.642 107 A CB -0.226 18.766 19.000 -0.013 0.000 0.816 107 A HN 0.456 nan 8.150 nan 0.000 0.453 108 K N -0.181 120.210 120.400 -0.014 0.000 2.002 108 K HA -0.117 4.203 4.320 0.000 0.000 0.209 108 K C 2.114 178.698 176.600 -0.027 0.000 1.048 108 K CA 2.047 58.326 56.287 -0.013 0.000 0.930 108 K CB -0.271 32.226 32.500 -0.005 0.000 0.714 108 K HN 0.503 nan 8.250 nan 0.000 0.438 109 K N -0.039 120.342 120.400 -0.032 0.000 2.097 109 K HA -0.078 4.242 4.320 0.000 0.000 0.205 109 K C 1.817 178.351 176.600 -0.110 0.000 1.050 109 K CA 1.052 57.303 56.287 -0.060 0.000 0.938 109 K CB -0.002 32.476 32.500 -0.036 0.000 0.718 109 K HN 0.017 nan 8.250 nan 0.000 0.442 110 I N 1.680 122.201 120.570 -0.082 0.000 2.179 110 I HA -0.240 3.931 4.170 0.000 0.000 0.242 110 I C 2.277 178.342 176.117 -0.086 0.000 1.088 110 I CA 1.393 62.639 61.300 -0.090 0.000 1.357 110 I CB -1.058 36.909 38.000 -0.054 0.000 1.051 110 I HN 0.150 nan 8.210 nan 0.000 0.409 111 K N 0.912 121.278 120.400 -0.057 0.000 2.063 111 K HA -0.190 4.130 4.320 0.000 0.000 0.208 111 K C 2.155 178.727 176.600 -0.046 0.000 1.048 111 K CA 1.440 57.704 56.287 -0.039 0.000 0.928 111 K CB -0.383 32.105 32.500 -0.020 0.000 0.713 111 K HN 0.104 nan 8.250 nan 0.000 0.442 112 M N 0.312 119.872 119.600 -0.066 0.000 2.132 112 M HA -0.104 4.376 4.480 0.000 0.000 0.263 112 M C 1.855 178.080 176.300 -0.126 0.000 1.065 112 M CA 1.637 56.895 55.300 -0.072 0.000 1.122 112 M CB -0.328 32.231 32.600 -0.067 0.000 1.365 112 M HN 0.246 nan 8.290 nan 0.000 0.411 113 I N 0.473 120.906 120.570 -0.228 0.000 2.202 113 I HA -0.241 3.929 4.170 0.000 0.000 0.242 113 I C 2.606 178.638 176.117 -0.142 0.000 1.091 113 I CA 1.179 62.288 61.300 -0.319 0.000 1.368 113 I CB -0.724 37.000 38.000 -0.460 0.000 1.058 113 I HN 0.310 nan 8.210 nan 0.000 0.410 114 A N 0.513 123.276 122.820 -0.094 0.000 1.908 114 A HA -0.249 4.071 4.320 0.000 0.000 0.218 114 A C 1.979 179.559 177.584 -0.008 0.000 1.181 114 A CA 2.047 54.060 52.037 -0.040 0.000 0.627 114 A CB -0.611 18.371 19.000 -0.029 0.000 0.818 114 A HN 0.363 nan 8.150 nan 0.000 0.445 115 D N -0.188 120.211 120.400 -0.002 0.000 2.123 115 D HA -0.139 4.501 4.640 0.000 0.000 0.196 115 D C 1.939 178.253 176.300 0.023 0.000 0.992 115 D CA 1.460 55.479 54.000 0.032 0.000 0.833 115 D CB -0.243 40.576 40.800 0.032 0.000 0.954 115 D HN 0.510 nan 8.370 nan 0.000 0.455 116 K N 0.239 120.642 120.400 0.005 0.000 2.057 116 K HA -0.049 4.271 4.320 0.000 0.000 0.206 116 K C 2.412 179.025 176.600 0.022 0.000 1.050 116 K CA 0.499 56.798 56.287 0.020 0.000 0.935 116 K CB -0.118 32.403 32.500 0.035 0.000 0.715 116 K HN 0.121 nan 8.250 nan 0.000 0.439 117 L N 0.891 122.123 121.223 0.015 0.000 2.017 117 L HA -0.188 4.152 4.340 0.000 0.000 0.208 117 L C 2.284 179.165 176.870 0.019 0.000 1.073 117 L CA 1.180 56.031 54.840 0.018 0.000 0.745 117 L CB -0.386 41.682 42.059 0.016 0.000 0.894 117 L HN 0.172 nan 8.230 nan 0.000 0.432 118 L N -0.590 120.649 121.223 0.026 0.000 2.275 118 L HA -0.119 4.221 4.340 0.000 0.000 0.215 118 L C 2.320 179.214 176.870 0.040 0.000 1.119 118 L CA 1.128 55.990 54.840 0.036 0.000 0.790 118 L CB -0.448 41.639 42.059 0.048 0.000 0.919 118 L HN 0.372 nan 8.230 nan 0.000 0.443 119 S N -1.246 114.473 115.700 0.033 0.000 2.556 119 S HA 0.204 4.674 4.470 0.000 0.000 0.216 119 S C 0.632 175.237 174.600 0.008 0.000 0.970 119 S CA -0.459 57.754 58.200 0.021 0.000 0.912 119 S CB -0.293 62.918 63.200 0.019 0.000 0.790 119 S HN 0.175 nan 8.310 nan 0.000 0.504 120 L N 2.430 123.657 121.223 0.007 0.000 2.453 120 L HA 0.227 4.567 4.340 0.000 0.000 0.272 120 L C 0.679 177.543 176.870 -0.009 0.000 1.182 120 L CA -0.250 54.587 54.840 -0.005 0.000 0.858 120 L CB 0.525 42.573 42.059 -0.018 0.000 1.120 120 L HN 0.239 nan 8.230 nan 0.000 0.474 121 K N 1.961 122.354 120.400 -0.013 0.000 2.451 121 K HA 0.204 4.524 4.320 0.000 0.000 0.280 121 K C 0.916 177.510 176.600 -0.011 0.000 1.020 121 K CA 0.973 57.253 56.287 -0.011 0.000 1.008 121 K CB 0.384 32.876 32.500 -0.014 0.000 0.917 121 K HN 0.809 nan 8.250 nan 0.000 0.478 122 G N 2.055 110.858 108.800 0.006 0.000 2.284 122 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 122 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 122 G C -0.231 174.711 174.900 0.069 0.000 1.009 122 G CA -0.091 45.024 45.100 0.024 0.000 0.625 122 G HN 0.534 nan 8.290 nan 0.000 0.501 123 V N 2.589 122.535 119.914 0.055 0.000 2.439 123 V HA 0.251 4.371 4.120 0.000 0.000 0.271 123 V C 1.588 177.756 176.094 0.123 0.000 1.040 123 V CA 0.912 63.281 62.300 0.115 0.000 1.002 123 V CB 1.272 33.139 31.823 0.075 0.000 1.000 123 V HN 0.428 nan 8.190 nan 0.000 0.477 124 K N 2.910 123.408 120.400 0.164 0.000 2.103 124 K HA 0.055 4.375 4.320 0.000 0.000 0.204 124 K C 0.734 177.457 176.600 0.204 0.000 1.052 124 K CA 0.946 57.318 56.287 0.143 0.000 0.945 124 K CB 0.144 32.720 32.500 0.127 0.000 0.722 124 K HN 0.775 nan 8.250 nan 0.000 0.443 125 H N -1.773 117.343 119.070 0.077 0.000 3.003 125 H HA 0.402 4.958 4.556 0.000 0.000 0.327 125 H C -1.516 173.860 175.328 0.080 0.000 1.353 125 H CA -0.316 55.774 56.048 0.070 0.000 1.142 125 H CB 2.188 31.984 29.762 0.056 0.000 1.864 125 H HN 0.242 nan 8.280 nan 0.000 0.529 126 G N 2.225 110.711 108.800 -0.523 0.000 2.387 126 G HA2 0.386 4.346 3.960 0.000 0.000 0.294 126 G HA3 0.386 4.346 3.960 0.000 0.000 0.294 126 G C -2.163 172.554 174.900 -0.305 0.000 1.509 126 G CA -0.765 44.163 45.100 -0.288 0.000 0.806 126 G HN 0.390 nan 8.290 nan 0.000 0.546 127 K N -0.351 119.960 120.400 -0.148 0.000 2.527 127 K HA 0.602 4.922 4.320 0.000 0.000 0.260 127 K C -1.523 175.054 176.600 -0.039 0.000 0.937 127 K CA -0.828 55.407 56.287 -0.087 0.000 0.826 127 K CB 2.731 35.193 32.500 -0.064 0.000 1.359 127 K HN 0.664 nan 8.250 nan 0.000 0.434 128 L N 1.046 122.251 121.223 -0.029 0.000 2.322 128 L HA 0.586 4.926 4.340 0.000 0.000 0.279 128 L C -1.177 175.684 176.870 -0.015 0.000 1.036 128 L CA -0.487 54.341 54.840 -0.021 0.000 0.807 128 L CB 1.771 43.816 42.059 -0.023 0.000 1.226 128 L HN 0.323 nan 8.230 nan 0.000 0.433 129 V N 6.378 126.285 119.914 -0.012 0.000 2.443 129 V HA 0.477 4.597 4.120 0.000 0.000 0.293 129 V C -0.173 175.913 176.094 -0.013 0.000 1.021 129 V CA -0.374 61.920 62.300 -0.010 0.000 0.848 129 V CB 1.489 33.309 31.823 -0.006 0.000 0.998 129 V HN 0.813 nan 8.190 nan 0.000 0.424 130 M N 3.730 123.321 119.600 -0.016 0.000 2.364 130 M HA 0.612 5.092 4.480 0.000 0.000 0.334 130 M C -0.368 175.919 176.300 -0.022 0.000 1.107 130 M CA -0.155 55.134 55.300 -0.019 0.000 0.988 130 M CB 2.228 34.816 32.600 -0.020 0.000 1.673 130 M HN 0.693 nan 8.290 nan 0.000 0.441 131 T N 0.601 115.143 114.554 -0.020 0.000 2.883 131 T HA 0.397 4.747 4.350 0.000 0.000 0.301 131 T C -1.381 173.307 174.700 -0.020 0.000 1.158 131 T CA -0.532 61.555 62.100 -0.022 0.000 1.007 131 T CB 1.955 70.811 68.868 -0.020 0.000 1.186 131 T HN 0.600 nan 8.240 nan 0.000 0.499 132 S N 1.431 117.118 115.700 -0.021 0.000 2.420 132 S HA 0.347 4.818 4.470 0.000 0.000 0.313 132 S C 1.542 176.132 174.600 -0.016 0.000 1.079 132 S CA -0.009 58.180 58.200 -0.019 0.000 1.104 132 S CB 0.328 63.515 63.200 -0.021 0.000 0.969 132 S HN 0.933 nan 8.310 nan 0.000 0.471 133 T N 2.718 117.264 114.554 -0.013 0.000 3.179 133 T HA 0.051 4.402 4.350 0.000 0.000 0.269 133 T C 1.165 175.858 174.700 -0.011 0.000 1.187 133 T CA 0.546 62.639 62.100 -0.011 0.000 1.054 133 T CB -0.661 68.201 68.868 -0.009 0.000 0.874 133 T HN 0.602 nan 8.240 nan 0.000 0.568 134 G N 1.063 109.855 108.800 -0.013 0.000 2.580 134 G HA2 0.387 4.347 3.960 0.000 0.000 0.225 134 G HA3 0.387 4.347 3.960 0.000 0.000 0.225 134 G C -0.333 174.559 174.900 -0.013 0.000 1.521 134 G CA -1.023 44.070 45.100 -0.013 0.000 1.068 134 G HN 0.482 nan 8.290 nan 0.000 0.564 135 K N 0.583 120.974 120.400 -0.014 0.000 2.144 135 K HA 0.228 4.548 4.320 0.000 0.000 0.270 135 K C 0.256 176.845 176.600 -0.017 0.000 1.005 135 K CA -0.247 56.031 56.287 -0.014 0.000 0.932 135 K CB 1.629 34.121 32.500 -0.013 0.000 1.021 135 K HN 0.583 nan 8.250 nan 0.000 0.462 136 E N 0.831 121.021 120.200 -0.017 0.000 2.521 136 E HA 0.073 4.423 4.350 0.000 0.000 0.270 136 E C -0.754 175.832 176.600 -0.024 0.000 1.082 136 E CA 0.420 56.808 56.400 -0.020 0.000 0.997 136 E CB 0.324 30.013 29.700 -0.018 0.000 0.990 136 E HN 0.433 nan 8.360 nan 0.000 0.458 137 L N 0.000 121.206 121.223 -0.029 0.000 2.949 137 L HA 0.000 4.340 4.340 0.000 0.000 0.249 137 L CA 0.000 nan 54.840 nan 0.000 0.813 137 L CB 0.000 nan 42.059 nan 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502