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 3k6q_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXQTINATEI RNNFSYYIDT VVRDKPIAVK RNRDVLLFFS EQIIKDLLQD DATA SEQUENCE LKIHAELSKE DGIIIGTIDG FDLVVSGESE QEVIQKLAED LLEYAQDYXN DATA SEQUENCE DFKLFYNAPN RKTHYPYILK VLLSSNIDEV KGYIYAEXV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.896 174.900 -0.007 0.000 0.946 0 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 T N -1.331 113.177 114.554 -0.076 0.000 2.949 3 T HA 0.900 5.250 4.350 0.000 0.000 0.287 3 T C 0.182 174.811 174.700 -0.119 0.000 1.034 3 T CA -0.680 61.351 62.100 -0.114 0.000 1.018 3 T CB 1.279 70.082 68.868 -0.108 0.000 1.135 3 T HN 0.441 nan 8.240 nan 0.000 0.532 4 I N 1.888 122.350 120.570 -0.180 0.000 2.465 4 I HA 0.333 4.503 4.170 0.000 0.000 0.291 4 I C -0.303 175.700 176.117 -0.191 0.000 1.014 4 I CA -1.207 59.980 61.300 -0.190 0.000 1.093 4 I CB 1.788 39.599 38.000 -0.314 0.000 1.267 4 I HN 0.578 nan 8.210 nan 0.000 0.431 5 N N 3.594 122.220 118.700 -0.124 0.000 2.407 5 N HA 0.039 4.779 4.740 0.000 0.000 0.250 5 N C 0.990 176.431 175.510 -0.115 0.000 1.236 5 N CA 0.165 53.156 53.050 -0.098 0.000 0.879 5 N CB 1.162 39.617 38.487 -0.054 0.000 1.088 5 N HN 0.806 nan 8.380 nan 0.000 0.450 6 A N 2.353 125.119 122.820 -0.091 0.000 1.940 6 A HA -0.179 4.141 4.320 0.000 0.000 0.219 6 A C 2.070 179.648 177.584 -0.011 0.000 1.176 6 A CA 1.872 53.873 52.037 -0.060 0.000 0.631 6 A CB -0.742 18.243 19.000 -0.026 0.000 0.814 6 A HN 0.711 nan 8.150 nan 0.000 0.446 7 T N -0.399 114.151 114.554 -0.006 0.000 2.720 7 T HA -0.163 4.187 4.350 0.000 0.000 0.268 7 T C 1.906 176.632 174.700 0.042 0.000 1.037 7 T CA 1.825 63.937 62.100 0.019 0.000 1.144 7 T CB -0.232 68.643 68.868 0.012 0.000 0.864 7 T HN 0.738 nan 8.240 nan 0.000 0.444 8 E N 0.998 121.212 120.200 0.023 0.000 2.110 8 E HA -0.114 4.236 4.350 0.000 0.000 0.193 8 E C 1.999 178.674 176.600 0.125 0.000 0.988 8 E CA 1.001 57.442 56.400 0.068 0.000 0.804 8 E CB -0.432 29.290 29.700 0.035 0.000 0.745 8 E HN 0.335 nan 8.360 nan 0.000 0.458 9 I N 0.848 121.407 120.570 -0.019 0.000 2.142 9 I HA -0.211 3.959 4.170 0.000 0.000 0.240 9 I C 2.640 178.936 176.117 0.298 0.000 1.078 9 I CA 1.528 62.850 61.300 0.037 0.000 1.343 9 I CB -1.303 36.653 38.000 -0.074 0.000 1.046 9 I HN 0.273 nan 8.210 nan 0.000 0.405 10 R N 1.139 121.772 120.500 0.221 0.000 2.103 10 R HA -0.189 4.151 4.340 0.000 0.000 0.242 10 R C 1.748 178.170 176.300 0.204 0.000 1.142 10 R CA 1.734 57.960 56.100 0.210 0.000 0.960 10 R CB -0.081 30.274 30.300 0.092 0.000 0.858 10 R HN 0.397 nan 8.270 nan 0.000 0.439 11 N N 0.419 119.225 118.700 0.176 0.000 2.494 11 N HA -0.043 4.697 4.740 0.000 0.000 0.182 11 N C -0.183 175.441 175.510 0.190 0.000 1.076 11 N CA 0.689 53.828 53.050 0.148 0.000 0.908 11 N CB 0.228 38.777 38.487 0.103 0.000 0.967 11 N HN 0.279 nan 8.380 nan 0.000 0.449 12 N N -0.284 118.596 118.700 0.300 0.000 2.588 12 N HA 0.057 4.797 4.740 0.000 0.000 0.298 12 N C 0.177 175.943 175.510 0.427 0.000 1.718 12 N CA -0.192 53.045 53.050 0.311 0.000 0.888 12 N CB 0.204 38.869 38.487 0.297 0.000 1.389 12 N HN 0.024 nan 8.380 nan 0.000 0.491 13 F N 1.833 121.922 119.950 0.230 0.000 2.069 13 F HA -0.189 4.339 4.527 0.001 0.000 0.298 13 F C 2.530 178.437 175.800 0.179 0.000 1.113 13 F CA 1.560 59.690 58.000 0.217 0.000 1.214 13 F CB -0.020 39.060 39.000 0.134 0.000 0.978 13 F HN 0.063 nan 8.300 nan 0.000 0.474 14 S N -0.992 114.844 115.700 0.226 0.000 2.370 14 S HA -0.291 4.179 4.470 0.000 0.000 0.226 14 S C 2.020 176.629 174.600 0.013 0.000 1.033 14 S CA 1.470 59.721 58.200 0.086 0.000 1.011 14 S CB -0.929 62.347 63.200 0.127 0.000 0.852 14 S HN 0.603 nan 8.310 nan 0.000 0.457 15 Y N 0.831 121.082 120.300 -0.081 0.000 2.128 15 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 15 Y C 1.873 177.626 175.900 -0.245 0.000 1.154 15 Y CA 1.954 59.936 58.100 -0.197 0.000 1.149 15 Y CB -0.898 37.373 38.460 -0.316 0.000 0.976 15 Y HN 0.360 nan 8.280 nan 0.000 0.505 16 Y N -0.186 120.001 120.300 -0.188 0.000 2.242 16 Y HA -0.186 4.364 4.550 0.000 0.000 0.291 16 Y C 2.511 178.234 175.900 -0.296 0.000 1.137 16 Y CA 1.499 59.425 58.100 -0.289 0.000 1.181 16 Y CB -0.614 37.797 38.460 -0.081 0.000 0.989 16 Y HN 0.139 nan 8.280 nan 0.000 0.527 17 I N -0.163 120.277 120.570 -0.217 0.000 2.127 17 I HA -0.349 3.821 4.170 0.000 0.000 0.241 17 I C 1.926 177.937 176.117 -0.177 0.000 1.075 17 I CA 1.665 62.819 61.300 -0.244 0.000 1.334 17 I CB -0.402 37.404 38.000 -0.325 0.000 1.040 17 I HN 0.150 nan 8.210 nan 0.000 0.405 18 D N 0.526 120.813 120.400 -0.189 0.000 2.116 18 D HA -0.178 4.462 4.640 0.000 0.000 0.193 18 D C 2.189 178.367 176.300 -0.204 0.000 0.998 18 D CA 1.807 55.706 54.000 -0.169 0.000 0.836 18 D CB -0.487 40.213 40.800 -0.167 0.000 0.951 18 D HN 0.262 nan 8.370 nan 0.000 0.449 19 T N 0.045 114.397 114.554 -0.336 0.000 2.746 19 T HA -0.081 4.269 4.350 0.000 0.000 0.267 19 T C 2.174 176.790 174.700 -0.139 0.000 1.039 19 T CA 0.814 62.733 62.100 -0.303 0.000 1.142 19 T CB -0.252 68.330 68.868 -0.476 0.000 0.866 19 T HN -0.020 nan 8.240 nan 0.000 0.444 20 V N 1.077 120.934 119.914 -0.094 0.000 2.453 20 V HA -0.093 4.027 4.120 0.000 0.000 0.247 20 V C 2.628 178.705 176.094 -0.028 0.000 1.048 20 V CA 1.029 63.308 62.300 -0.035 0.000 1.049 20 V CB -0.592 31.238 31.823 0.012 0.000 0.672 20 V HN 0.302 nan 8.190 nan 0.000 0.457 21 V N -0.069 119.814 119.914 -0.051 0.000 2.295 21 V HA -0.221 3.900 4.120 0.000 0.000 0.246 21 V C 2.501 178.578 176.094 -0.028 0.000 1.049 21 V CA 2.157 64.436 62.300 -0.035 0.000 1.024 21 V CB -0.643 31.151 31.823 -0.048 0.000 0.648 21 V HN 0.450 nan 8.190 nan 0.000 0.447 22 R N -1.235 119.237 120.500 -0.046 0.000 2.175 22 R HA 0.050 4.390 4.340 0.000 0.000 0.202 22 R C 1.481 177.764 176.300 -0.029 0.000 1.018 22 R CA 0.894 56.972 56.100 -0.037 0.000 1.029 22 R CB 0.083 30.354 30.300 -0.049 0.000 0.959 22 R HN 0.505 nan 8.270 nan 0.000 0.480 23 D N 0.052 120.429 120.400 -0.039 0.000 3.094 23 D HA 0.067 4.707 4.640 0.000 0.000 0.267 23 D C 0.071 176.362 176.300 -0.014 0.000 1.542 23 D CA 0.663 54.644 54.000 -0.031 0.000 1.157 23 D CB 0.446 41.215 40.800 -0.053 0.000 1.098 23 D HN -0.007 nan 8.370 nan 0.000 0.340 24 K N 0.211 120.599 120.400 -0.019 0.000 2.532 24 K HA 0.572 4.892 4.320 0.000 0.000 0.265 24 K C -3.233 173.348 176.600 -0.031 0.000 0.948 24 K CA -1.620 54.662 56.287 -0.009 0.000 0.842 24 K CB 2.722 35.216 32.500 -0.010 0.000 1.392 24 K HN -0.249 nan 8.250 nan 0.000 0.436 25 P HA 0.183 nan 4.420 nan 0.000 0.272 25 P C -0.700 176.474 177.300 -0.211 0.000 1.223 25 P CA -0.389 62.596 63.100 -0.191 0.000 0.784 25 P CB 0.395 31.906 31.700 -0.315 0.000 0.923 26 I N -1.976 118.424 120.570 -0.285 0.000 2.785 26 I HA 0.869 5.040 4.170 0.000 0.000 0.302 26 I C -1.183 174.699 176.117 -0.391 0.000 1.069 26 I CA -1.516 59.616 61.300 -0.280 0.000 1.045 26 I CB 2.569 40.421 38.000 -0.246 0.000 1.236 26 I HN 0.203 nan 8.210 nan 0.000 0.429 27 A N 4.937 127.559 122.820 -0.330 0.000 2.318 27 A HA 0.790 5.110 4.320 0.000 0.000 0.324 27 A C -0.800 176.564 177.584 -0.368 0.000 1.170 27 A CA -0.597 51.251 52.037 -0.316 0.000 0.810 27 A CB 1.395 20.280 19.000 -0.191 0.000 1.198 27 A HN 0.574 nan 8.150 nan 0.000 0.484 28 V N 2.662 122.315 119.914 -0.437 0.000 2.540 28 V HA 0.444 4.564 4.120 0.000 0.000 0.302 28 V C 0.006 175.953 176.094 -0.245 0.000 1.035 28 V CA -0.653 61.390 62.300 -0.429 0.000 0.873 28 V CB 1.747 33.156 31.823 -0.692 0.000 0.992 28 V HN 0.917 nan 8.190 nan 0.000 0.428 29 K N 4.312 124.607 120.400 -0.176 0.000 2.274 29 K HA 0.540 4.860 4.320 0.000 0.000 0.262 29 K C -0.517 176.035 176.600 -0.080 0.000 0.961 29 K CA -0.761 55.462 56.287 -0.107 0.000 0.833 29 K CB 0.967 33.414 32.500 -0.088 0.000 1.102 29 K HN 0.527 nan 8.250 nan 0.000 0.436 30 R N 4.853 125.322 120.500 -0.052 0.000 2.352 30 R HA 0.179 4.519 4.340 0.000 0.000 0.304 30 R C -0.447 175.840 176.300 -0.021 0.000 1.104 30 R CA -0.031 56.051 56.100 -0.030 0.000 0.991 30 R CB -0.293 29.998 30.300 -0.015 0.000 1.140 30 R HN 0.992 nan 8.270 nan 0.000 0.540 31 N N 1.582 120.270 118.700 -0.020 0.000 1.241 31 N HA -0.388 4.352 4.740 0.000 0.000 0.135 31 N C 1.191 176.691 175.510 -0.016 0.000 0.723 31 N CA 2.632 55.673 53.050 -0.015 0.000 0.950 31 N CB -0.753 37.729 38.487 -0.008 0.000 1.215 31 N HN 0.654 nan 8.380 nan 0.000 0.520 32 R N 1.580 122.074 120.500 -0.010 0.000 2.276 32 R HA 0.052 4.392 4.340 0.000 0.000 0.203 32 R C 0.329 176.623 176.300 -0.010 0.000 1.017 32 R CA 1.611 57.705 56.100 -0.009 0.000 1.010 32 R CB -0.811 29.488 30.300 -0.003 0.000 0.900 32 R HN 0.559 nan 8.270 nan 0.000 0.469 33 D N 0.136 120.530 120.400 -0.011 0.000 2.256 33 D HA 0.358 4.998 4.640 0.000 0.000 0.250 33 D C -0.799 175.487 176.300 -0.024 0.000 1.093 33 D CA -0.248 53.746 54.000 -0.009 0.000 0.882 33 D CB 1.976 42.774 40.800 -0.003 0.000 1.185 33 D HN 0.034 nan 8.370 nan 0.000 0.437 34 V N 2.961 122.862 119.914 -0.021 0.000 2.417 34 V HA 0.348 4.468 4.120 0.000 0.000 0.291 34 V C -0.057 176.022 176.094 -0.026 0.000 1.024 34 V CA -0.749 61.526 62.300 -0.042 0.000 0.861 34 V CB 1.394 33.194 31.823 -0.037 0.000 0.985 34 V HN 0.297 nan 8.190 nan 0.000 0.436 35 L N 5.469 126.657 121.223 -0.058 0.000 2.319 35 L HA 0.679 5.019 4.340 0.000 0.000 0.267 35 L C -0.472 176.351 176.870 -0.079 0.000 1.011 35 L CA -0.336 54.502 54.840 -0.002 0.000 0.818 35 L CB 1.697 43.805 42.059 0.082 0.000 1.316 35 L HN 0.408 nan 8.230 nan 0.000 0.432 36 L N 1.720 122.971 121.223 0.048 0.000 2.362 36 L HA 0.562 4.902 4.340 0.000 0.000 0.275 36 L C -1.329 175.615 176.870 0.123 0.000 0.998 36 L CA -0.384 54.411 54.840 -0.075 0.000 0.820 36 L CB 1.722 43.779 42.059 -0.002 0.000 1.270 36 L HN 0.273 nan 8.230 nan 0.000 0.415 37 F N 2.744 122.446 119.950 -0.412 0.000 2.467 37 F HA 0.626 5.152 4.527 -0.001 0.000 0.336 37 F C -0.344 175.183 175.800 -0.456 0.000 1.123 37 F CA -1.363 56.481 58.000 -0.260 0.000 0.964 37 F CB 1.454 40.341 39.000 -0.189 0.000 1.136 37 F HN 0.118 nan 8.300 nan 0.000 0.447 38 F N 0.096 120.120 119.950 0.123 0.000 2.588 38 F HA 0.432 4.959 4.527 -0.001 0.000 0.310 38 F C 0.232 176.036 175.800 0.007 0.000 1.082 38 F CA -1.245 56.786 58.000 0.053 0.000 0.929 38 F CB 1.847 40.867 39.000 0.032 0.000 1.254 38 F HN 0.373 nan 8.300 nan 0.000 0.455 39 S N 0.281 116.093 115.700 0.187 0.000 2.563 39 S HA 0.014 4.484 4.470 0.000 0.000 0.284 39 S C 1.132 175.786 174.600 0.090 0.000 1.331 39 S CA -0.161 58.098 58.200 0.097 0.000 1.047 39 S CB 1.006 64.240 63.200 0.057 0.000 0.859 39 S HN 0.908 nan 8.310 nan 0.000 0.514 40 E N 0.841 121.063 120.200 0.036 0.000 2.114 40 E HA -0.324 4.026 4.350 0.000 0.000 0.199 40 E C 1.979 178.573 176.600 -0.009 0.000 1.008 40 E CA 1.761 58.165 56.400 0.005 0.000 0.810 40 E CB -0.215 29.482 29.700 -0.006 0.000 0.739 40 E HN 0.814 nan 8.360 nan 0.000 0.456 41 Q N 0.411 120.212 119.800 0.001 0.000 2.124 41 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 41 Q C 2.053 178.044 176.000 -0.015 0.000 0.977 41 Q CA 1.495 57.292 55.803 -0.010 0.000 0.850 41 Q CB -0.152 28.584 28.738 -0.002 0.000 0.901 41 Q HN 0.400 nan 8.270 nan 0.000 0.429 42 I N 0.149 120.727 120.570 0.013 0.000 2.208 42 I HA -0.263 3.908 4.170 0.000 0.000 0.245 42 I C 1.949 178.018 176.117 -0.079 0.000 1.097 42 I CA 1.053 62.361 61.300 0.012 0.000 1.363 42 I CB -0.736 37.337 38.000 0.122 0.000 1.051 42 I HN 0.298 nan 8.210 nan 0.000 0.413 43 I N 1.030 121.521 120.570 -0.131 0.000 2.202 43 I HA -0.256 3.914 4.170 0.000 0.000 0.242 43 I C 2.481 178.496 176.117 -0.171 0.000 1.091 43 I CA 1.368 62.531 61.300 -0.228 0.000 1.368 43 I CB -1.016 36.830 38.000 -0.257 0.000 1.058 43 I HN 0.272 nan 8.210 nan 0.000 0.410 44 K N 0.662 120.990 120.400 -0.120 0.000 2.044 44 K HA -0.232 4.088 4.320 0.000 0.000 0.210 44 K C 1.727 178.258 176.600 -0.115 0.000 1.049 44 K CA 1.840 58.059 56.287 -0.114 0.000 0.927 44 K CB -0.234 32.221 32.500 -0.075 0.000 0.713 44 K HN 0.291 nan 8.250 nan 0.000 0.443 45 D N 1.035 121.382 120.400 -0.087 0.000 2.123 45 D HA -0.170 4.470 4.640 0.000 0.000 0.196 45 D C 1.867 178.112 176.300 -0.092 0.000 0.992 45 D CA 0.792 54.748 54.000 -0.073 0.000 0.833 45 D CB -0.253 40.519 40.800 -0.046 0.000 0.954 45 D HN 0.101 nan 8.370 nan 0.000 0.455 46 L N 0.050 121.205 121.223 -0.113 0.000 2.131 46 L HA -0.094 4.246 4.340 0.000 0.000 0.210 46 L C 1.704 178.488 176.870 -0.145 0.000 1.092 46 L CA 1.014 55.780 54.840 -0.124 0.000 0.759 46 L CB 0.056 42.016 42.059 -0.166 0.000 0.903 46 L HN -0.004 nan 8.230 nan 0.000 0.435 47 L N -0.859 120.258 121.223 -0.178 0.000 2.628 47 L HA 0.055 4.395 4.340 0.000 0.000 0.229 47 L C 1.974 178.707 176.870 -0.228 0.000 1.137 47 L CA -0.289 54.418 54.840 -0.222 0.000 0.909 47 L CB -0.055 41.842 42.059 -0.270 0.000 1.137 47 L HN 0.263 nan 8.230 nan 0.000 0.470 48 Q N 1.026 120.725 119.800 -0.168 0.000 2.112 48 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 48 Q C 1.197 177.119 176.000 -0.130 0.000 0.987 48 Q CA 1.873 57.590 55.803 -0.143 0.000 0.858 48 Q CB 0.047 28.734 28.738 -0.085 0.000 0.905 48 Q HN 0.349 nan 8.270 nan 0.000 0.420 49 D N -0.748 119.589 120.400 -0.106 0.000 2.328 49 D HA 0.056 4.696 4.640 0.000 0.000 0.221 49 D C -0.489 175.770 176.300 -0.069 0.000 1.072 49 D CA -0.108 53.852 54.000 -0.067 0.000 0.850 49 D CB 0.023 40.797 40.800 -0.044 0.000 0.922 49 D HN 0.174 nan 8.370 nan 0.000 0.516 50 L N 1.543 122.684 121.223 -0.137 0.000 2.369 50 L HA 0.186 4.526 4.340 0.000 0.000 0.279 50 L C -0.326 176.504 176.870 -0.067 0.000 1.108 50 L CA 0.090 54.846 54.840 -0.139 0.000 0.852 50 L CB 0.279 42.160 42.059 -0.298 0.000 1.169 50 L HN -0.378 nan 8.230 nan 0.000 0.452 51 K N 5.275 125.715 120.400 0.067 0.000 2.203 51 K HA 0.577 4.898 4.320 0.000 0.000 0.251 51 K C -0.839 175.816 176.600 0.093 0.000 0.944 51 K CA -0.430 55.907 56.287 0.084 0.000 0.829 51 K CB 1.702 34.153 32.500 -0.081 0.000 1.125 51 K HN 0.519 nan 8.250 nan 0.000 0.430 52 I N 3.253 123.873 120.570 0.084 0.000 2.336 52 I HA 0.186 4.356 4.170 0.000 0.000 0.292 52 I C -0.014 176.003 176.117 -0.166 0.000 0.991 52 I CA -0.550 60.743 61.300 -0.012 0.000 1.227 52 I CB 0.756 38.743 38.000 -0.022 0.000 1.366 52 I HN 0.309 nan 8.210 nan 0.000 0.466 53 H N 6.055 125.174 119.070 0.082 0.000 2.597 53 H HA 0.504 5.061 4.556 0.000 0.000 0.303 53 H C -0.286 175.059 175.328 0.029 0.000 1.057 53 H CA -0.563 55.534 56.048 0.082 0.000 1.261 53 H CB 1.393 31.204 29.762 0.082 0.000 1.397 53 H HN 0.636 nan 8.280 nan 0.000 0.461 54 A N 4.028 126.910 122.820 0.104 0.000 2.290 54 A HA 0.313 4.633 4.320 0.000 0.000 0.310 54 A C 0.169 177.789 177.584 0.060 0.000 1.202 54 A CA -0.735 51.328 52.037 0.043 0.000 0.837 54 A CB 0.726 19.721 19.000 -0.009 0.000 1.139 54 A HN 0.718 nan 8.150 nan 0.000 0.509 55 E N 1.681 121.905 120.200 0.041 0.000 2.156 55 E HA 0.444 4.794 4.350 0.000 0.000 0.279 55 E C -1.491 175.120 176.600 0.017 0.000 0.965 55 E CA -0.627 55.794 56.400 0.034 0.000 0.789 55 E CB 1.519 31.238 29.700 0.032 0.000 1.098 55 E HN 0.386 nan 8.360 nan 0.000 0.397 56 L N 2.097 123.330 121.223 0.016 0.000 2.322 56 L HA 0.328 4.668 4.340 0.000 0.000 0.281 56 L C -0.133 176.742 176.870 0.007 0.000 1.014 56 L CA -0.278 54.567 54.840 0.007 0.000 0.815 56 L CB 1.811 43.874 42.059 0.005 0.000 1.247 56 L HN 0.351 nan 8.230 nan 0.000 0.421 57 S N 3.297 118.999 115.700 0.004 0.000 2.519 57 S HA 0.618 5.088 4.470 0.000 0.000 0.309 57 S C -0.734 173.867 174.600 0.001 0.000 1.100 57 S CA -0.670 57.532 58.200 0.003 0.000 1.059 57 S CB 0.651 63.853 63.200 0.003 0.000 1.008 57 S HN 0.563 nan 8.310 nan 0.000 0.478 58 K N 3.336 123.737 120.400 0.001 0.000 2.323 58 K HA 0.466 4.786 4.320 0.000 0.000 0.259 58 K C -1.123 175.477 176.600 -0.000 0.000 0.947 58 K CA -0.395 55.892 56.287 -0.001 0.000 0.819 58 K CB 1.080 33.580 32.500 -0.000 0.000 1.109 58 K HN 0.668 nan 8.250 nan 0.000 0.429 59 E N 3.470 123.669 120.200 -0.001 0.000 2.278 59 E HA 0.144 4.494 4.350 0.000 0.000 0.272 59 E C -1.329 175.270 176.600 -0.002 0.000 0.890 59 E CA -0.474 55.925 56.400 -0.001 0.000 0.770 59 E CB 1.125 30.824 29.700 -0.001 0.000 1.212 59 E HN 0.738 nan 8.360 nan 0.000 0.415 60 D N 2.815 123.214 120.400 -0.002 0.000 2.723 60 D HA -0.218 4.422 4.640 0.000 0.000 0.236 60 D C 0.730 177.028 176.300 -0.003 0.000 1.138 60 D CA 1.332 55.330 54.000 -0.002 0.000 0.676 60 D CB -1.312 39.487 40.800 -0.002 0.000 1.069 60 D HN 0.923 nan 8.370 nan 0.000 0.430 61 G N -1.416 107.382 108.800 -0.003 0.000 2.212 61 G HA2 -0.319 3.641 3.960 0.000 0.000 0.266 61 G HA3 -0.319 3.641 3.960 0.000 0.000 0.266 61 G C 0.313 175.210 174.900 -0.005 0.000 0.978 61 G CA 0.313 45.410 45.100 -0.004 0.000 0.632 61 G HN 0.533 nan 8.290 nan 0.000 0.537 62 I N 1.428 121.995 120.570 -0.005 0.000 2.377 62 I HA 0.483 4.653 4.170 0.000 0.000 0.293 62 I C 0.418 176.531 176.117 -0.006 0.000 0.987 62 I CA -0.748 60.548 61.300 -0.006 0.000 1.185 62 I CB 1.437 39.434 38.000 -0.005 0.000 1.341 62 I HN -0.001 nan 8.210 nan 0.000 0.455 63 I N 6.411 126.976 120.570 -0.008 0.000 2.378 63 I HA 0.342 4.512 4.170 0.000 0.000 0.291 63 I C -0.242 175.869 176.117 -0.009 0.000 0.992 63 I CA -0.744 60.551 61.300 -0.008 0.000 1.154 63 I CB 1.910 39.904 38.000 -0.010 0.000 1.315 63 I HN 0.217 nan 8.210 nan 0.000 0.448 64 I N 5.194 125.759 120.570 -0.007 0.000 2.331 64 I HA 0.390 4.561 4.170 0.000 0.000 0.292 64 I C 0.716 176.827 176.117 -0.009 0.000 0.998 64 I CA -0.115 61.180 61.300 -0.008 0.000 1.267 64 I CB 1.042 39.039 38.000 -0.005 0.000 1.386 64 I HN 0.590 nan 8.210 nan 0.000 0.476 65 G N 4.337 113.128 108.800 -0.014 0.000 2.416 65 G HA2 0.731 4.691 3.960 0.000 0.000 0.329 65 G HA3 0.731 4.691 3.960 0.000 0.000 0.329 65 G C -0.462 174.428 174.900 -0.017 0.000 1.173 65 G CA -0.275 44.816 45.100 -0.016 0.000 0.929 65 G HN 0.654 nan 8.290 nan 0.000 0.475 66 T N -1.400 113.148 114.554 -0.010 0.000 2.883 66 T HA 0.725 5.075 4.350 0.000 0.000 0.296 66 T C -0.657 174.041 174.700 -0.003 0.000 1.117 66 T CA -0.759 61.337 62.100 -0.006 0.000 1.006 66 T CB 1.767 70.639 68.868 0.008 0.000 1.191 66 T HN 0.369 nan 8.240 nan 0.000 0.508 67 I N 0.707 121.279 120.570 0.004 0.000 2.474 67 I HA 0.462 4.632 4.170 0.000 0.000 0.294 67 I C 0.468 176.645 176.117 0.100 0.000 1.005 67 I CA -0.813 60.495 61.300 0.012 0.000 1.113 67 I CB 1.571 39.502 38.000 -0.116 0.000 1.289 67 I HN 1.050 nan 8.210 nan 0.000 0.436 68 D N 4.385 124.853 120.400 0.113 0.000 2.357 68 D HA 0.425 5.065 4.640 0.000 0.000 0.265 68 D C 1.010 177.407 176.300 0.162 0.000 1.334 68 D CA 0.533 54.603 54.000 0.117 0.000 0.984 68 D CB 0.246 41.111 40.800 0.107 0.000 1.077 68 D HN 1.042 nan 8.370 nan 0.000 0.514 69 G N 0.255 109.129 108.800 0.124 0.000 2.192 69 G HA2 -0.166 3.794 3.960 0.000 0.000 0.193 69 G HA3 -0.166 3.794 3.960 0.000 0.000 0.193 69 G C 0.610 175.441 174.900 -0.114 0.000 0.999 69 G CA 0.302 45.417 45.100 0.025 0.000 0.659 69 G HN 0.672 nan 8.290 nan 0.000 0.503 70 F N 0.146 120.054 119.950 -0.070 0.000 2.784 70 F HA 0.339 4.866 4.527 0.000 0.000 0.323 70 F C 1.373 177.080 175.800 -0.155 0.000 1.085 70 F CA 0.468 58.349 58.000 -0.200 0.000 1.196 70 F CB 0.836 39.637 39.000 -0.332 0.000 1.053 70 F HN 0.083 nan 8.300 nan 0.000 0.578 71 D N 1.143 121.579 120.400 0.060 0.000 3.076 71 D HA -0.198 4.442 4.640 0.000 0.000 0.218 71 D C -0.388 175.903 176.300 -0.015 0.000 1.156 71 D CA 0.548 54.556 54.000 0.012 0.000 0.921 71 D CB -1.210 39.589 40.800 -0.001 0.000 1.113 71 D HN 0.147 nan 8.370 nan 0.000 0.418 72 L N -0.058 121.159 121.223 -0.011 0.000 2.334 72 L HA 0.657 4.997 4.340 0.000 0.000 0.277 72 L C 0.471 177.326 176.870 -0.024 0.000 1.075 72 L CA -0.685 54.132 54.840 -0.039 0.000 0.804 72 L CB 1.850 43.864 42.059 -0.075 0.000 1.174 72 L HN -0.028 nan 8.230 nan 0.000 0.438 73 V N 4.344 124.244 119.914 -0.024 0.000 2.808 73 V HA 0.750 4.870 4.120 0.000 0.000 0.308 73 V C -0.905 175.177 176.094 -0.021 0.000 1.099 73 V CA -0.404 61.885 62.300 -0.019 0.000 0.920 73 V CB 2.509 34.326 31.823 -0.010 0.000 1.014 73 V HN 0.528 nan 8.190 nan 0.000 0.425 74 V N 2.670 122.571 119.914 -0.022 0.000 3.159 74 V HA 0.937 5.057 4.120 0.000 0.000 0.308 74 V C -0.646 175.437 176.094 -0.019 0.000 1.190 74 V CA -0.410 61.877 62.300 -0.023 0.000 1.037 74 V CB 1.843 33.647 31.823 -0.032 0.000 1.060 74 V HN 1.040 nan 8.190 nan 0.000 0.437 75 S N 0.238 115.928 115.700 -0.017 0.000 2.536 75 S HA 1.011 5.481 4.470 0.000 0.000 0.298 75 S C -0.147 174.443 174.600 -0.017 0.000 1.083 75 S CA 0.362 58.553 58.200 -0.015 0.000 0.995 75 S CB 1.435 64.628 63.200 -0.011 0.000 1.058 75 S HN 2.198 nan 8.310 nan 0.000 0.488 76 G N 1.515 110.306 108.800 -0.016 0.000 2.488 76 G HA2 0.378 4.338 3.960 0.000 0.000 0.301 76 G HA3 0.378 4.338 3.960 0.000 0.000 0.301 76 G C -0.805 174.086 174.900 -0.015 0.000 1.339 76 G CA -0.594 44.496 45.100 -0.017 0.000 0.803 76 G HN 0.584 nan 8.290 nan 0.000 0.482 77 E N -0.963 119.228 120.200 -0.015 0.000 2.476 77 E HA 0.215 4.565 4.350 0.000 0.000 0.199 77 E C 0.735 177.327 176.600 -0.014 0.000 1.021 77 E CA 0.606 56.998 56.400 -0.013 0.000 0.907 77 E CB 0.791 30.484 29.700 -0.012 0.000 0.974 77 E HN 0.497 nan 8.360 nan 0.000 0.489 78 S N -0.848 114.841 115.700 -0.018 0.000 2.651 78 S HA 0.203 4.673 4.470 0.000 0.000 0.279 78 S C 0.660 175.247 174.600 -0.023 0.000 1.148 78 S CA -0.878 57.311 58.200 -0.018 0.000 0.837 78 S CB 2.148 65.336 63.200 -0.020 0.000 1.138 78 S HN 0.077 nan 8.310 nan 0.000 0.478 79 E N 0.355 120.542 120.200 -0.022 0.000 2.118 79 E HA -0.263 4.087 4.350 0.000 0.000 0.195 79 E C 1.471 178.046 176.600 -0.041 0.000 0.992 79 E CA 1.694 58.078 56.400 -0.027 0.000 0.804 79 E CB -0.208 29.479 29.700 -0.022 0.000 0.741 79 E HN 0.675 nan 8.360 nan 0.000 0.458 80 Q N 0.452 120.227 119.800 -0.041 0.000 2.123 80 Q HA -0.117 4.223 4.340 0.000 0.000 0.199 80 Q C 1.896 177.864 176.000 -0.054 0.000 0.966 80 Q CA 1.521 57.292 55.803 -0.053 0.000 0.845 80 Q CB -0.077 28.632 28.738 -0.048 0.000 0.907 80 Q HN 0.389 nan 8.270 nan 0.000 0.439 81 E N -0.034 120.140 120.200 -0.043 0.000 2.077 81 E HA -0.163 4.187 4.350 0.000 0.000 0.193 81 E C 1.702 178.275 176.600 -0.046 0.000 0.989 81 E CA 1.161 57.537 56.400 -0.041 0.000 0.800 81 E CB 0.141 29.823 29.700 -0.031 0.000 0.746 81 E HN 0.172 nan 8.360 nan 0.000 0.452 82 V N 1.290 121.177 119.914 -0.044 0.000 2.287 82 V HA -0.282 3.838 4.120 0.000 0.000 0.248 82 V C 2.399 178.454 176.094 -0.066 0.000 1.053 82 V CA 1.786 64.058 62.300 -0.047 0.000 1.027 82 V CB -0.413 31.387 31.823 -0.039 0.000 0.646 82 V HN 0.355 nan 8.190 nan 0.000 0.447 83 I N -0.298 120.225 120.570 -0.077 0.000 2.226 83 I HA -0.294 3.876 4.170 0.000 0.000 0.245 83 I C 2.656 178.705 176.117 -0.113 0.000 1.100 83 I CA 1.682 62.918 61.300 -0.107 0.000 1.374 83 I CB -0.308 37.615 38.000 -0.127 0.000 1.057 83 I HN 0.354 nan 8.210 nan 0.000 0.413 84 Q N 1.538 121.282 119.800 -0.094 0.000 2.061 84 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 84 Q C 2.056 178.009 176.000 -0.079 0.000 0.984 84 Q CA 1.884 57.635 55.803 -0.088 0.000 0.846 84 Q CB -0.054 28.643 28.738 -0.069 0.000 0.902 84 Q HN 0.340 nan 8.270 nan 0.000 0.421 85 K N -0.353 120.007 120.400 -0.066 0.000 2.103 85 K HA -0.051 4.269 4.320 0.000 0.000 0.204 85 K C 2.159 178.720 176.600 -0.065 0.000 1.052 85 K CA 1.149 57.403 56.287 -0.055 0.000 0.945 85 K CB -0.145 32.328 32.500 -0.043 0.000 0.722 85 K HN 0.237 nan 8.250 nan 0.000 0.443 86 L N 0.670 121.844 121.223 -0.081 0.000 2.046 86 L HA -0.210 4.130 4.340 0.000 0.000 0.208 86 L C 2.616 179.414 176.870 -0.120 0.000 1.077 86 L CA 1.273 56.052 54.840 -0.103 0.000 0.747 86 L CB -0.589 41.400 42.059 -0.117 0.000 0.896 86 L HN 0.209 nan 8.230 nan 0.000 0.432 87 A N -0.225 122.516 122.820 -0.131 0.000 1.898 87 A HA -0.204 4.116 4.320 0.000 0.000 0.216 87 A C 2.145 179.670 177.584 -0.099 0.000 1.181 87 A CA 1.528 53.477 52.037 -0.147 0.000 0.620 87 A CB -0.412 18.484 19.000 -0.174 0.000 0.819 87 A HN 0.436 nan 8.150 nan 0.000 0.442 88 E N -0.101 120.053 120.200 -0.077 0.000 2.058 88 E HA -0.213 4.137 4.350 0.000 0.000 0.194 88 E C 1.504 178.088 176.600 -0.028 0.000 0.997 88 E CA 1.353 57.725 56.400 -0.047 0.000 0.801 88 E CB -0.230 29.446 29.700 -0.039 0.000 0.746 88 E HN 0.509 nan 8.360 nan 0.000 0.450 89 D N 0.492 120.873 120.400 -0.032 0.000 2.178 89 D HA -0.111 4.529 4.640 0.000 0.000 0.201 89 D C 1.967 178.279 176.300 0.020 0.000 0.980 89 D CA 0.644 54.640 54.000 -0.007 0.000 0.842 89 D CB -0.115 40.669 40.800 -0.027 0.000 0.948 89 D HN 0.112 nan 8.370 nan 0.000 0.472 90 L N -0.064 121.143 121.223 -0.027 0.000 2.027 90 L HA -0.153 4.187 4.340 0.000 0.000 0.206 90 L C 2.279 179.172 176.870 0.038 0.000 1.074 90 L CA 0.529 55.363 54.840 -0.009 0.000 0.745 90 L CB -0.241 41.749 42.059 -0.114 0.000 0.898 90 L HN 0.092 nan 8.230 nan 0.000 0.433 91 L N -0.053 121.170 121.223 -0.001 0.000 2.017 91 L HA -0.234 4.106 4.340 0.000 0.000 0.208 91 L C 2.463 179.347 176.870 0.024 0.000 1.073 91 L CA 1.807 56.648 54.840 0.001 0.000 0.745 91 L CB -0.606 41.443 42.059 -0.016 0.000 0.894 91 L HN 0.281 nan 8.230 nan 0.000 0.432 92 E N -1.539 118.686 120.200 0.042 0.000 2.058 92 E HA -0.328 4.022 4.350 0.000 0.000 0.194 92 E C 2.250 178.917 176.600 0.111 0.000 0.997 92 E CA 1.714 58.153 56.400 0.064 0.000 0.801 92 E CB -0.424 29.314 29.700 0.065 0.000 0.746 92 E HN 0.611 nan 8.360 nan 0.000 0.450 93 Y N 0.779 121.082 120.300 0.004 0.000 2.224 93 Y HA -0.158 4.392 4.550 0.000 0.000 0.289 93 Y C 1.967 177.871 175.900 0.007 0.000 1.146 93 Y CA 1.405 59.517 58.100 0.020 0.000 1.182 93 Y CB -0.712 37.790 38.460 0.070 0.000 0.983 93 Y HN 0.128 nan 8.280 nan 0.000 0.524 94 A N 0.102 122.865 122.820 -0.094 0.000 1.902 94 A HA -0.236 4.084 4.320 0.000 0.000 0.217 94 A C 2.128 179.650 177.584 -0.103 0.000 1.181 94 A CA 1.886 53.816 52.037 -0.178 0.000 0.623 94 A CB -0.697 18.255 19.000 -0.081 0.000 0.818 94 A HN 0.643 nan 8.150 nan 0.000 0.443 95 Q N -0.413 119.359 119.800 -0.046 0.000 2.079 95 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 95 Q C 1.490 177.468 176.000 -0.038 0.000 0.974 95 Q CA 1.424 57.218 55.803 -0.015 0.000 0.840 95 Q CB -0.190 28.552 28.738 0.007 0.000 0.898 95 Q HN 0.577 nan 8.270 nan 0.000 0.430 96 D N -0.233 120.114 120.400 -0.088 0.000 2.117 96 D HA -0.136 4.504 4.640 0.000 0.000 0.197 96 D C 0.562 176.573 176.300 -0.482 0.000 0.987 96 D CA 0.845 54.742 54.000 -0.171 0.000 0.829 96 D CB -0.272 40.459 40.800 -0.115 0.000 0.961 96 D HN 0.124 nan 8.370 nan 0.000 0.460 100 D N 0.070 120.604 120.400 0.223 0.000 2.735 100 D HA 0.222 4.863 4.640 0.000 0.000 0.291 100 D C 0.047 176.534 176.300 0.312 0.000 1.205 100 D CA -0.486 53.678 54.000 0.273 0.000 0.777 100 D CB -0.355 40.629 40.800 0.307 0.000 1.234 100 D HN -0.034 nan 8.370 nan 0.000 0.520 101 F N 2.287 122.307 119.950 0.116 0.000 2.102 101 F HA -0.099 4.428 4.527 0.000 0.000 0.298 101 F C 2.349 178.185 175.800 0.060 0.000 1.105 101 F CA 2.352 60.402 58.000 0.084 0.000 1.239 101 F CB 0.171 39.201 39.000 0.050 0.000 0.991 101 F HN 0.241 nan 8.300 nan 0.000 0.474 102 K N 0.738 121.286 120.400 0.246 0.000 2.044 102 K HA -0.207 4.113 4.320 0.000 0.000 0.210 102 K C 1.886 178.477 176.600 -0.015 0.000 1.049 102 K CA 1.915 58.276 56.287 0.125 0.000 0.927 102 K CB -1.587 30.981 32.500 0.113 0.000 0.713 102 K HN 0.463 nan 8.250 nan 0.000 0.443 103 L N -0.903 120.296 121.223 -0.039 0.000 1.943 103 L HA 0.018 4.359 4.340 0.000 0.000 0.215 103 L C 2.523 179.220 176.870 -0.289 0.000 1.074 103 L CA 2.107 56.847 54.840 -0.166 0.000 0.759 103 L CB -0.405 41.530 42.059 -0.208 0.000 0.888 103 L HN 0.447 nan 8.230 nan 0.000 0.433 104 F N -1.843 117.883 119.950 -0.373 0.000 2.102 104 F HA -0.252 4.276 4.527 0.001 0.000 0.298 104 F C 2.414 177.767 175.800 -0.745 0.000 1.105 104 F CA 2.079 59.695 58.000 -0.640 0.000 1.239 104 F CB -0.811 37.534 39.000 -1.092 0.000 0.991 104 F HN 0.152 nan 8.300 nan 0.000 0.474 105 Y N 1.107 120.920 120.300 -0.811 0.000 2.274 105 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 105 Y C 1.855 177.568 175.900 -0.311 0.000 1.145 105 Y CA 1.659 59.379 58.100 -0.633 0.000 1.203 105 Y CB -0.453 37.267 38.460 -1.234 0.000 0.984 105 Y HN 0.017 nan 8.280 nan 0.000 0.533 106 N N 0.279 118.867 118.700 -0.186 0.000 2.280 106 N HA 0.164 4.904 4.740 0.000 0.000 0.192 106 N C 0.179 175.587 175.510 -0.170 0.000 1.109 106 N CA 0.611 53.574 53.050 -0.146 0.000 0.855 106 N CB 0.082 38.544 38.487 -0.041 0.000 0.974 106 N HN 0.202 nan 8.380 nan 0.000 0.482 107 A N 2.362 125.055 122.820 -0.211 0.000 2.407 107 A HA 0.327 4.647 4.320 0.000 0.000 0.248 107 A C -2.132 175.348 177.584 -0.173 0.000 1.082 107 A CA -0.901 51.018 52.037 -0.196 0.000 0.785 107 A CB -0.264 18.586 19.000 -0.250 0.000 1.020 107 A HN -0.057 nan 8.150 nan 0.000 0.489 108 P HA -0.019 nan 4.420 nan 0.000 0.260 108 P C -0.068 177.144 177.300 -0.147 0.000 1.172 108 P CA 0.689 63.715 63.100 -0.123 0.000 0.760 108 P CB 0.100 31.743 31.700 -0.094 0.000 0.773 109 N N 1.723 120.325 118.700 -0.164 0.000 2.828 109 N HA -0.202 4.538 4.740 0.000 0.000 0.248 109 N C 0.527 175.810 175.510 -0.379 0.000 1.044 109 N CA 0.887 53.815 53.050 -0.203 0.000 0.851 109 N CB -1.073 37.326 38.487 -0.147 0.000 1.136 109 N HN 0.599 nan 8.380 nan 0.000 0.572 110 R N 0.496 120.777 120.500 -0.365 0.000 2.365 110 R HA 0.176 4.516 4.340 0.000 0.000 0.223 110 R C 1.845 177.998 176.300 -0.244 0.000 0.899 110 R CA -0.193 55.612 56.100 -0.491 0.000 1.059 110 R CB 0.394 30.616 30.300 -0.130 0.000 1.086 110 R HN 0.215 nan 8.270 nan 0.000 0.522 111 K N 1.384 121.603 120.400 -0.302 0.000 2.032 111 K HA -0.138 4.182 4.320 0.000 0.000 0.209 111 K C 1.761 178.306 176.600 -0.092 0.000 1.048 111 K CA 2.127 58.167 56.287 -0.410 0.000 0.927 111 K CB -0.054 32.144 32.500 -0.503 0.000 0.712 111 K HN 0.148 nan 8.250 nan 0.000 0.441 112 T N -2.276 112.249 114.554 -0.049 0.000 3.077 112 T HA -0.116 4.234 4.350 0.000 0.000 0.269 112 T C 1.277 176.169 174.700 0.320 0.000 1.146 112 T CA 1.129 63.300 62.100 0.120 0.000 1.091 112 T CB -0.562 68.359 68.868 0.089 0.000 0.892 112 T HN 0.440 nan 8.240 nan 0.000 0.533 113 H N -1.398 117.767 119.070 0.158 0.000 2.502 113 H HA 0.057 4.613 4.556 0.000 0.000 0.283 113 H C 1.880 177.380 175.328 0.287 0.000 1.015 113 H CA 0.878 57.061 56.048 0.225 0.000 1.298 113 H CB -0.079 29.794 29.762 0.184 0.000 1.411 113 H HN 0.384 nan 8.280 nan 0.000 0.556 114 Y N 2.237 122.675 120.300 0.229 0.000 2.165 114 Y HA -0.121 4.429 4.550 0.000 0.000 0.286 114 Y C -0.936 175.020 175.900 0.092 0.000 1.155 114 Y CA 0.782 58.943 58.100 0.100 0.000 1.164 114 Y CB -0.923 37.769 38.460 0.385 0.000 0.978 114 Y HN 0.128 nan 8.280 nan 0.000 0.513 115 P HA -0.168 nan 4.420 nan 0.000 0.217 115 P C 1.010 178.088 177.300 -0.370 0.000 1.150 115 P CA 1.958 64.848 63.100 -0.350 0.000 0.832 115 P CB -0.277 31.239 31.700 -0.306 0.000 0.787 116 Y N -0.350 119.923 120.300 -0.045 0.000 2.200 116 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 116 Y C 2.224 178.073 175.900 -0.086 0.000 1.137 116 Y CA 0.870 58.968 58.100 -0.002 0.000 1.163 116 Y CB -1.509 37.070 38.460 0.198 0.000 0.988 116 Y HN -0.047 nan 8.280 nan 0.000 0.518 117 I N -2.243 118.326 120.570 -0.001 0.000 2.439 117 I HA -0.124 4.046 4.170 0.000 0.000 0.251 117 I C 2.085 178.082 176.117 -0.201 0.000 1.139 117 I CA 1.181 62.394 61.300 -0.144 0.000 1.438 117 I CB -0.770 37.002 38.000 -0.380 0.000 1.085 117 I HN 0.096 nan 8.210 nan 0.000 0.427 118 L N 1.264 122.247 121.223 -0.399 0.000 2.012 118 L HA -0.190 4.150 4.340 0.000 0.000 0.210 118 L C 2.547 179.290 176.870 -0.211 0.000 1.073 118 L CA 2.022 56.641 54.840 -0.367 0.000 0.748 118 L CB -1.013 40.671 42.059 -0.626 0.000 0.891 118 L HN 0.413 nan 8.230 nan 0.000 0.431 119 K N -1.258 119.013 120.400 -0.214 0.000 2.057 119 K HA -0.140 4.180 4.320 0.000 0.000 0.207 119 K C 1.927 178.507 176.600 -0.032 0.000 1.049 119 K CA 1.741 57.920 56.287 -0.180 0.000 0.931 119 K CB -0.109 32.212 32.500 -0.298 0.000 0.714 119 K HN 0.277 nan 8.250 nan 0.000 0.440 120 V N 1.647 121.586 119.914 0.042 0.000 2.343 120 V HA -0.247 3.873 4.120 0.000 0.000 0.247 120 V C 2.285 178.403 176.094 0.041 0.000 1.051 120 V CA 1.576 63.944 62.300 0.112 0.000 1.036 120 V CB -0.311 31.555 31.823 0.072 0.000 0.654 120 V HN 0.336 nan 8.190 nan 0.000 0.451 121 L N -0.816 120.403 121.223 -0.007 0.000 2.083 121 L HA -0.167 4.173 4.340 0.000 0.000 0.209 121 L C 2.268 179.133 176.870 -0.008 0.000 1.083 121 L CA 1.420 56.254 54.840 -0.010 0.000 0.752 121 L CB -0.386 41.664 42.059 -0.015 0.000 0.899 121 L HN 0.313 nan 8.230 nan 0.000 0.433 122 L N -1.280 119.930 121.223 -0.022 0.000 2.395 122 L HA -0.014 4.326 4.340 0.000 0.000 0.218 122 L C 1.267 178.137 176.870 -0.000 0.000 1.130 122 L CA -0.160 54.665 54.840 -0.024 0.000 0.826 122 L CB -0.228 41.797 42.059 -0.057 0.000 0.941 122 L HN 0.094 nan 8.230 nan 0.000 0.451 123 S N -0.486 115.235 115.700 0.034 0.000 2.568 123 S HA -0.002 4.468 4.470 0.000 0.000 0.282 123 S C 1.334 175.950 174.600 0.026 0.000 1.338 123 S CA -0.305 57.932 58.200 0.062 0.000 1.045 123 S CB 1.460 64.737 63.200 0.129 0.000 0.873 123 S HN 0.147 nan 8.310 nan 0.000 0.516 124 S N 1.918 117.630 115.700 0.019 0.000 2.478 124 S HA 0.079 4.549 4.470 0.000 0.000 0.222 124 S C 0.379 174.977 174.600 -0.004 0.000 1.008 124 S CA 0.203 58.406 58.200 0.005 0.000 0.928 124 S CB -0.277 62.925 63.200 0.002 0.000 0.781 124 S HN 0.893 nan 8.310 nan 0.000 0.518 125 N N -1.331 117.364 118.700 -0.009 0.000 3.046 125 N HA 0.322 5.062 4.740 0.000 0.000 0.243 125 N C 0.036 175.518 175.510 -0.046 0.000 1.452 125 N CA -0.792 52.244 53.050 -0.024 0.000 0.882 125 N CB -0.025 38.447 38.487 -0.025 0.000 1.425 125 N HN -0.258 nan 8.380 nan 0.000 0.517 126 I N 0.099 120.634 120.570 -0.059 0.000 2.361 126 I HA -0.149 4.021 4.170 0.000 0.000 0.251 126 I C 0.712 176.757 176.117 -0.120 0.000 1.133 126 I CA 1.286 62.531 61.300 -0.092 0.000 1.413 126 I CB -0.896 37.056 38.000 -0.080 0.000 1.073 126 I HN 0.631 nan 8.210 nan 0.000 0.424 127 D N 0.865 121.211 120.400 -0.091 0.000 2.144 127 D HA -0.166 4.474 4.640 0.000 0.000 0.199 127 D C 2.124 178.356 176.300 -0.114 0.000 0.984 127 D CA 1.016 54.958 54.000 -0.098 0.000 0.834 127 D CB -0.005 40.755 40.800 -0.067 0.000 0.955 127 D HN 0.436 nan 8.370 nan 0.000 0.465 128 E N 0.054 120.203 120.200 -0.084 0.000 2.072 128 E HA -0.105 4.245 4.350 0.000 0.000 0.191 128 E C 2.283 178.765 176.600 -0.195 0.000 0.985 128 E CA 0.544 56.910 56.400 -0.056 0.000 0.801 128 E CB 0.141 29.857 29.700 0.026 0.000 0.750 128 E HN 0.092 nan 8.360 nan 0.000 0.452 129 V N 1.736 121.466 119.914 -0.308 0.000 2.332 129 V HA -0.293 3.827 4.120 0.000 0.000 0.248 129 V C 2.059 177.645 176.094 -0.847 0.000 1.055 129 V CA 1.903 63.769 62.300 -0.723 0.000 1.038 129 V CB -0.422 31.172 31.823 -0.381 0.000 0.651 129 V HN 0.196 nan 8.190 nan 0.000 0.450 130 K N 0.398 120.523 120.400 -0.457 0.000 2.209 130 K HA -0.093 4.227 4.320 0.000 0.000 0.204 130 K C 2.189 178.554 176.600 -0.392 0.000 1.048 130 K CA 1.231 57.293 56.287 -0.375 0.000 0.940 130 K CB -0.618 31.737 32.500 -0.241 0.000 0.729 130 K HN 0.570 nan 8.250 nan 0.000 0.451 131 G N 0.994 109.594 108.800 -0.333 0.000 2.462 131 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 131 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 131 G C 1.032 175.844 174.900 -0.146 0.000 1.121 131 G CA 0.908 45.892 45.100 -0.194 0.000 0.758 131 G HN 0.539 nan 8.290 nan 0.000 0.559 132 Y N -1.292 118.921 120.300 -0.145 0.000 2.696 132 Y HA 0.656 5.206 4.550 -0.000 0.000 0.260 132 Y C 0.082 175.921 175.900 -0.101 0.000 1.165 132 Y CA -1.854 56.212 58.100 -0.058 0.000 1.189 132 Y CB -0.322 38.151 38.460 0.021 0.000 1.180 132 Y HN -0.074 nan 8.280 nan 0.000 0.538 133 I N 1.941 122.327 120.570 -0.307 0.000 2.312 133 I HA 0.256 4.426 4.170 0.000 0.000 0.290 133 I C -1.204 174.700 176.117 -0.355 0.000 1.008 133 I CA -0.724 60.434 61.300 -0.238 0.000 1.226 133 I CB 0.709 38.555 38.000 -0.257 0.000 1.371 133 I HN 0.083 nan 8.210 nan 0.000 0.468 134 Y N 4.947 125.196 120.300 -0.086 0.000 2.328 134 Y HA 0.638 5.188 4.550 -0.001 0.000 0.336 134 Y C 0.350 176.247 175.900 -0.005 0.000 0.960 134 Y CA -0.703 57.374 58.100 -0.038 0.000 1.134 134 Y CB 1.896 40.342 38.460 -0.023 0.000 1.166 134 Y HN 0.576 nan 8.280 nan 0.000 0.464 135 A N 2.328 125.207 122.820 0.098 0.000 2.305 135 A HA 0.852 5.172 4.320 0.000 0.000 0.322 135 A C -0.138 177.501 177.584 0.093 0.000 1.187 135 A CA 0.149 52.226 52.037 0.067 0.000 0.825 135 A CB 0.536 19.543 19.000 0.010 0.000 1.164 135 A HN 0.833 nan 8.150 nan 0.000 0.498 138 V N 0.000 119.924 119.914 0.016 0.000 2.409 138 V HA 0.000 4.120 4.120 0.000 0.000 0.244 138 V CA 0.000 62.308 62.300 0.014 0.000 1.235 138 V CB 0.000 31.831 31.823 0.013 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556