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 2gsw_1_C DATA FIRST_RESID 4 DATA SEQUENCE LVINGTPRKH GRTRIAASYI AALYHTDLID LSEFVLPVFN GEAEQSELLK DATA SEQUENCE VQELKQRVTK ADAIVLLSPE YHSGXSGALK NALDFLSSEQ FKYKPVALLA DATA SEQUENCE VAGGGKGGIN ALNNXRTVXR GVYANVIPKQ LVLDPVHIDV ENATVAENIK DATA SEQUENCE ESIKELVEEL SXFAKAG 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.855 176.870 -0.025 0.000 1.165 4 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 4 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 5 V N 5.167 125.061 119.914 -0.033 0.000 2.531 5 V HA 0.603 4.722 4.120 -0.001 0.000 0.301 5 V C -0.369 175.696 176.094 -0.047 0.000 1.034 5 V CA -0.329 61.947 62.300 -0.039 0.000 0.865 5 V CB 1.805 33.606 31.823 -0.037 0.000 0.995 5 V HN 0.606 nan 8.190 nan 0.000 0.424 6 I N 3.999 124.540 120.570 -0.048 0.000 2.378 6 I HA 0.410 4.579 4.170 -0.001 0.000 0.291 6 I C -0.233 175.851 176.117 -0.054 0.000 0.992 6 I CA -0.581 60.682 61.300 -0.061 0.000 1.154 6 I CB 1.903 39.872 38.000 -0.051 0.000 1.315 6 I HN 0.589 nan 8.210 nan 0.000 0.448 7 N N 3.951 122.621 118.700 -0.051 0.000 2.434 7 N HA 0.307 5.046 4.740 -0.001 0.000 0.272 7 N C 0.791 176.269 175.510 -0.052 0.000 1.040 7 N CA -0.094 52.930 53.050 -0.042 0.000 0.956 7 N CB 1.824 40.299 38.487 -0.020 0.000 1.108 7 N HN 0.704 nan 8.380 nan 0.000 0.481 8 G N 1.504 110.259 108.800 -0.075 0.000 2.441 8 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.212 8 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.212 8 G C 0.498 175.331 174.900 -0.112 0.000 1.164 8 G CA 0.226 45.264 45.100 -0.104 0.000 0.811 8 G HN 0.601 nan 8.290 nan 0.000 0.535 9 T N 2.888 117.376 114.554 -0.109 0.000 2.831 9 T HA 0.224 4.573 4.350 -0.001 0.000 0.291 9 T C -1.011 173.678 174.700 -0.018 0.000 0.981 9 T CA -0.774 61.280 62.100 -0.076 0.000 1.174 9 T CB 1.226 70.065 68.868 -0.049 0.000 0.929 9 T HN 0.063 nan 8.240 nan 0.000 0.532 10 P HA 0.086 nan 4.420 nan 0.000 0.249 10 P C -0.231 177.078 177.300 0.015 0.000 1.229 10 P CA 0.035 63.161 63.100 0.043 0.000 0.788 10 P CB 0.217 31.964 31.700 0.078 0.000 1.072 11 R N 0.915 121.390 120.500 -0.041 0.000 2.202 11 R HA 0.275 4.614 4.340 -0.001 0.000 0.334 11 R C 1.208 177.400 176.300 -0.181 0.000 1.036 11 R CA -0.461 55.523 56.100 -0.193 0.000 0.878 11 R CB 0.771 30.839 30.300 -0.387 0.000 1.067 11 R HN -0.020 nan 8.270 nan 0.000 0.457 12 K N 1.467 121.832 120.400 -0.059 0.000 2.360 12 K HA -0.179 4.140 4.320 -0.001 0.000 0.201 12 K C 0.375 177.016 176.600 0.068 0.000 1.046 12 K CA 1.413 57.726 56.287 0.043 0.000 0.940 12 K CB -0.138 32.434 32.500 0.119 0.000 0.748 12 K HN 0.727 nan 8.250 nan 0.000 0.465 13 H N -1.697 117.397 119.070 0.040 0.000 2.505 13 H HA 0.422 4.978 4.556 -0.001 0.000 0.260 13 H C 0.126 175.476 175.328 0.037 0.000 1.232 13 H CA -0.746 55.322 56.048 0.034 0.000 0.991 13 H CB 0.315 30.093 29.762 0.028 0.000 1.729 13 H HN 0.014 nan 8.280 nan 0.000 0.561 14 G N 0.271 109.017 108.800 -0.091 0.000 2.410 14 G HA2 0.232 4.191 3.960 -0.001 0.000 0.330 14 G HA3 0.232 4.191 3.960 -0.001 0.000 0.330 14 G C 0.452 175.354 174.900 0.002 0.000 1.142 14 G CA -1.134 43.931 45.100 -0.059 0.000 0.902 14 G HN 0.409 nan 8.290 nan 0.000 0.491 15 R N 0.108 120.616 120.500 0.014 0.000 2.148 15 R HA -0.067 4.272 4.340 -0.001 0.000 0.227 15 R C 2.413 178.718 176.300 0.007 0.000 1.103 15 R CA 1.584 57.695 56.100 0.018 0.000 0.983 15 R CB -0.198 30.114 30.300 0.022 0.000 0.874 15 R HN 0.538 nan 8.270 nan 0.000 0.451 16 T N 0.527 115.077 114.554 -0.006 0.000 2.904 16 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 16 T C 1.727 176.422 174.700 -0.008 0.000 1.059 16 T CA 0.874 62.962 62.100 -0.020 0.000 1.137 16 T CB -0.098 68.740 68.868 -0.050 0.000 0.879 16 T HN 0.267 nan 8.240 nan 0.000 0.467 17 R N 0.652 121.151 120.500 -0.002 0.000 2.091 17 R HA -0.023 4.316 4.340 -0.001 0.000 0.238 17 R C 2.274 178.593 176.300 0.031 0.000 1.136 17 R CA 1.204 57.311 56.100 0.012 0.000 0.959 17 R CB -0.423 29.885 30.300 0.015 0.000 0.856 17 R HN 0.389 nan 8.270 nan 0.000 0.437 18 I N 0.415 121.006 120.570 0.035 0.000 2.113 18 I HA -0.277 3.892 4.170 -0.001 0.000 0.238 18 I C 2.563 178.723 176.117 0.072 0.000 1.070 18 I CA 1.416 62.747 61.300 0.051 0.000 1.332 18 I CB -0.535 37.486 38.000 0.035 0.000 1.044 18 I HN 0.285 nan 8.210 nan 0.000 0.402 19 A N 0.787 123.635 122.820 0.047 0.000 1.948 19 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 19 A C 2.521 180.164 177.584 0.097 0.000 1.177 19 A CA 2.145 54.221 52.037 0.065 0.000 0.636 19 A CB -0.885 18.125 19.000 0.017 0.000 0.815 19 A HN 0.488 nan 8.150 nan 0.000 0.449 20 A N -0.740 122.111 122.820 0.052 0.000 1.877 20 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 20 A C 2.470 180.084 177.584 0.050 0.000 1.186 20 A CA 2.088 54.144 52.037 0.033 0.000 0.620 20 A CB -0.967 18.039 19.000 0.010 0.000 0.822 20 A HN 0.460 nan 8.150 nan 0.000 0.443 21 S N -1.595 114.145 115.700 0.068 0.000 2.368 21 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 21 S C 1.797 176.450 174.600 0.088 0.000 1.030 21 S CA 1.531 59.772 58.200 0.068 0.000 0.999 21 S CB -0.602 62.642 63.200 0.074 0.000 0.844 21 S HN 0.666 nan 8.310 nan 0.000 0.459 22 Y N 2.409 122.716 120.300 0.011 0.000 2.014 22 Y HA -0.237 4.312 4.550 -0.002 0.000 0.270 22 Y C 1.978 177.897 175.900 0.031 0.000 1.145 22 Y CA 1.490 59.602 58.100 0.020 0.000 1.106 22 Y CB -0.809 37.663 38.460 0.019 0.000 0.968 22 Y HN 0.157 nan 8.280 nan 0.000 0.484 23 I N 0.409 120.973 120.570 -0.009 0.000 2.068 23 I HA -0.441 3.729 4.170 -0.001 0.000 0.238 23 I C 2.715 178.776 176.117 -0.093 0.000 1.046 23 I CA 1.743 62.976 61.300 -0.111 0.000 1.306 23 I CB -1.083 36.884 38.000 -0.055 0.000 1.023 23 I HN 0.427 nan 8.210 nan 0.000 0.399 24 A N 0.440 123.229 122.820 -0.050 0.000 1.986 24 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 24 A C 2.420 179.974 177.584 -0.051 0.000 1.171 24 A CA 2.298 54.316 52.037 -0.031 0.000 0.640 24 A CB -0.815 18.180 19.000 -0.010 0.000 0.811 24 A HN 0.535 nan 8.150 nan 0.000 0.451 25 A N -0.617 122.149 122.820 -0.091 0.000 1.831 25 A HA 0.141 4.461 4.320 -0.001 0.000 0.213 25 A C 2.017 179.414 177.584 -0.313 0.000 1.223 25 A CA 1.344 53.307 52.037 -0.124 0.000 0.604 25 A CB -0.887 18.067 19.000 -0.077 0.000 0.878 25 A HN 0.884 nan 8.150 nan 0.000 0.450 26 L N -1.719 119.277 121.223 -0.378 0.000 2.263 26 L HA -0.153 4.186 4.340 -0.001 0.000 0.216 26 L C 1.382 177.854 176.870 -0.663 0.000 1.111 26 L CA 1.841 56.380 54.840 -0.502 0.000 0.773 26 L CB -0.629 41.072 42.059 -0.596 0.000 0.906 26 L HN 0.471 nan 8.230 nan 0.000 0.439 27 Y N -0.934 119.040 120.300 -0.543 0.000 2.531 27 Y HA 0.260 4.809 4.550 -0.001 0.000 0.249 27 Y C 0.126 175.853 175.900 -0.288 0.000 1.168 27 Y CA -0.898 56.971 58.100 -0.386 0.000 1.226 27 Y CB -0.188 38.158 38.460 -0.191 0.000 1.177 27 Y HN 0.237 nan 8.280 nan 0.000 0.527 28 H N 0.462 119.554 119.070 0.036 0.000 2.631 28 H HA -0.138 4.417 4.556 -0.001 0.000 0.322 28 H C 0.218 175.568 175.328 0.037 0.000 1.035 28 H CA 1.075 57.133 56.048 0.017 0.000 1.070 28 H CB -1.695 28.063 29.762 -0.007 0.000 1.622 28 H HN 0.367 nan 8.280 nan 0.000 0.373 29 T N -2.181 112.426 114.554 0.088 0.000 2.901 29 T HA 0.359 4.708 4.350 -0.001 0.000 0.293 29 T C -0.141 174.581 174.700 0.037 0.000 1.084 29 T CA -1.066 61.071 62.100 0.061 0.000 1.008 29 T CB 3.175 72.064 68.868 0.036 0.000 1.170 29 T HN 0.185 nan 8.240 nan 0.000 0.509 30 D N 0.995 121.409 120.400 0.022 0.000 2.358 30 D HA 0.307 4.946 4.640 -0.001 0.000 0.258 30 D C -0.671 175.625 176.300 -0.007 0.000 1.223 30 D CA -0.386 53.620 54.000 0.010 0.000 0.886 30 D CB 0.287 41.087 40.800 -0.000 0.000 1.120 30 D HN 0.529 nan 8.370 nan 0.000 0.482 31 L N 4.759 125.981 121.223 -0.002 0.000 2.325 31 L HA 0.561 4.900 4.340 -0.001 0.000 0.278 31 L C -0.903 175.949 176.870 -0.031 0.000 1.023 31 L CA -0.499 54.333 54.840 -0.014 0.000 0.811 31 L CB 1.320 43.382 42.059 0.005 0.000 1.249 31 L HN 0.440 nan 8.230 nan 0.000 0.431 32 I N 4.605 125.131 120.570 -0.072 0.000 2.521 32 I HA 0.228 4.397 4.170 -0.001 0.000 0.277 32 I C -0.905 175.157 176.117 -0.092 0.000 1.054 32 I CA -0.510 60.701 61.300 -0.148 0.000 1.117 32 I CB 1.307 39.111 38.000 -0.327 0.000 1.217 32 I HN 0.542 nan 8.210 nan 0.000 0.469 33 D N 5.829 126.232 120.400 0.004 0.000 2.336 33 D HA 0.094 4.733 4.640 -0.001 0.000 0.249 33 D C 0.734 177.085 176.300 0.086 0.000 1.213 33 D CA -0.200 53.823 54.000 0.039 0.000 0.870 33 D CB 1.531 42.369 40.800 0.064 0.000 1.076 33 D HN 0.337 nan 8.370 nan 0.000 0.483 34 L N 3.292 124.546 121.223 0.051 0.000 2.551 34 L HA -0.069 4.271 4.340 -0.001 0.000 0.228 34 L C 2.197 179.136 176.870 0.115 0.000 1.153 34 L CA 0.862 55.762 54.840 0.101 0.000 0.851 34 L CB -0.211 41.877 42.059 0.049 0.000 0.959 34 L HN 0.305 nan 8.230 nan 0.000 0.451 35 S N -0.606 115.146 115.700 0.087 0.000 2.414 35 S HA -0.116 4.353 4.470 -0.001 0.000 0.227 35 S C 1.655 176.310 174.600 0.092 0.000 1.022 35 S CA 1.288 59.532 58.200 0.073 0.000 0.958 35 S CB 0.036 63.266 63.200 0.050 0.000 0.797 35 S HN 0.727 nan 8.310 nan 0.000 0.493 36 E N -0.060 120.210 120.200 0.116 0.000 2.306 36 E HA 0.167 4.516 4.350 -0.001 0.000 0.201 36 E C 0.506 177.188 176.600 0.138 0.000 0.874 36 E CA -0.275 56.190 56.400 0.107 0.000 0.972 36 E CB -0.358 29.400 29.700 0.097 0.000 0.957 36 E HN 0.381 nan 8.360 nan 0.000 0.492 37 F N 3.467 123.437 119.950 0.034 0.000 2.651 37 F HA 0.219 4.745 4.527 -0.001 0.000 0.347 37 F C -0.811 175.019 175.800 0.051 0.000 1.284 37 F CA -0.547 57.475 58.000 0.037 0.000 1.175 37 F CB 0.340 39.361 39.000 0.035 0.000 1.542 37 F HN -0.225 nan 8.300 nan 0.000 0.661 38 V N 6.289 126.261 119.914 0.098 0.000 2.547 38 V HA 0.456 4.575 4.120 -0.001 0.000 0.299 38 V C -0.145 175.994 176.094 0.074 0.000 1.040 38 V CA -0.760 61.620 62.300 0.134 0.000 0.913 38 V CB 1.617 33.495 31.823 0.092 0.000 0.992 38 V HN 0.440 nan 8.190 nan 0.000 0.449 39 L N 5.011 126.346 121.223 0.187 0.000 2.256 39 L HA 0.736 5.075 4.340 -0.001 0.000 0.261 39 L C -2.264 174.750 176.870 0.241 0.000 1.022 39 L CA -1.735 53.227 54.840 0.203 0.000 0.828 39 L CB 1.015 43.300 42.059 0.378 0.000 1.374 39 L HN 0.457 nan 8.230 nan 0.000 0.436 40 P HA 0.187 nan 4.420 nan 0.000 0.277 40 P C -0.780 176.720 177.300 0.334 0.000 1.240 40 P CA -0.404 62.840 63.100 0.240 0.000 0.798 40 P CB 1.117 32.927 31.700 0.183 0.000 0.979 41 V N 3.923 123.953 119.914 0.193 0.000 2.420 41 V HA -0.106 4.013 4.120 -0.001 0.000 0.274 41 V C 1.015 177.207 176.094 0.163 0.000 1.003 41 V CA 0.021 62.402 62.300 0.135 0.000 1.092 41 V CB -1.805 30.064 31.823 0.076 0.000 1.002 41 V HN 0.495 nan 8.190 nan 0.000 0.473 42 F N 6.391 126.276 119.950 -0.109 0.000 2.547 42 F HA -0.119 4.407 4.527 -0.001 0.000 0.386 42 F C 1.049 176.867 175.800 0.031 0.000 1.031 42 F CA 1.032 58.974 58.000 -0.095 0.000 1.255 42 F CB 0.277 38.939 39.000 -0.564 0.000 0.947 42 F HN 0.786 nan 8.300 nan 0.000 0.574 43 N N 2.516 120.827 118.700 -0.649 0.000 2.081 43 N HA 0.219 4.959 4.740 -0.001 0.000 0.230 43 N C 0.173 175.251 175.510 -0.720 0.000 1.351 43 N CA 0.061 52.765 53.050 -0.577 0.000 0.840 43 N CB 0.450 38.811 38.487 -0.209 0.000 1.189 43 N HN 0.975 nan 8.380 nan 0.000 0.503 44 G N 0.161 108.257 108.800 -1.173 0.000 2.415 44 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.283 44 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.283 44 G C -0.960 173.862 174.900 -0.131 0.000 1.014 44 G CA 0.240 45.042 45.100 -0.497 0.000 1.323 44 G HN 0.528 nan 8.290 nan 0.000 0.502 45 E N -0.297 119.894 120.200 -0.015 0.000 2.321 45 E HA 0.581 4.930 4.350 -0.001 0.000 0.281 45 E C 1.150 177.778 176.600 0.047 0.000 0.910 45 E CA -0.382 56.023 56.400 0.009 0.000 0.770 45 E CB 1.379 31.069 29.700 -0.016 0.000 1.225 45 E HN 0.756 nan 8.360 nan 0.000 0.417 46 A N 3.663 126.507 122.820 0.040 0.000 1.882 46 A HA -0.336 3.983 4.320 -0.001 0.000 0.220 46 A C 1.867 179.466 177.584 0.024 0.000 1.253 46 A CA 2.447 54.506 52.037 0.038 0.000 0.664 46 A CB -0.691 18.324 19.000 0.025 0.000 0.838 46 A HN 0.840 nan 8.150 nan 0.000 0.460 47 E N 0.034 120.241 120.200 0.012 0.000 2.114 47 E HA -0.364 3.985 4.350 -0.001 0.000 0.199 47 E C 2.042 178.639 176.600 -0.006 0.000 1.008 47 E CA 1.922 58.323 56.400 0.001 0.000 0.810 47 E CB -0.881 28.818 29.700 -0.001 0.000 0.739 47 E HN 0.855 nan 8.360 nan 0.000 0.456 48 Q N 1.212 121.016 119.800 0.007 0.000 2.084 48 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 48 Q C 1.944 177.910 176.000 -0.057 0.000 0.978 48 Q CA 1.982 57.782 55.803 -0.004 0.000 0.844 48 Q CB -0.074 28.705 28.738 0.068 0.000 0.898 48 Q HN 0.405 nan 8.270 nan 0.000 0.426 49 S N -0.681 115.021 115.700 0.003 0.000 2.803 49 S HA -0.031 4.438 4.470 -0.001 0.000 0.226 49 S C 0.563 175.138 174.600 -0.040 0.000 0.962 49 S CA 0.681 58.873 58.200 -0.012 0.000 0.968 49 S CB 0.373 63.617 63.200 0.073 0.000 0.786 49 S HN 0.339 nan 8.310 nan 0.000 0.527 50 E N -0.656 119.513 120.200 -0.052 0.000 3.085 50 E HA 0.411 4.761 4.350 -0.001 0.000 0.179 50 E C 0.048 176.615 176.600 -0.055 0.000 0.951 50 E CA -0.222 56.152 56.400 -0.044 0.000 1.326 50 E CB -0.275 29.412 29.700 -0.021 0.000 1.043 50 E HN 0.306 nan 8.360 nan 0.000 0.457 51 L N -0.028 121.144 121.223 -0.085 0.000 2.483 51 L HA 0.154 4.493 4.340 -0.001 0.000 0.159 51 L C 1.594 178.417 176.870 -0.078 0.000 1.273 51 L CA 1.055 55.846 54.840 -0.081 0.000 2.526 51 L CB -0.352 41.643 42.059 -0.107 0.000 2.598 51 L HN 0.258 nan 8.230 nan 0.000 0.766 52 L N -1.842 119.324 121.223 -0.094 0.000 2.546 52 L HA 0.105 4.444 4.340 -0.001 0.000 0.185 52 L C 2.136 178.941 176.870 -0.108 0.000 1.247 52 L CA 0.007 54.791 54.840 -0.093 0.000 0.848 52 L CB -0.601 41.396 42.059 -0.104 0.000 1.133 52 L HN 0.239 nan 8.230 nan 0.000 0.504 53 K N 0.555 120.848 120.400 -0.178 0.000 2.209 53 K HA -0.083 4.237 4.320 -0.001 0.000 0.204 53 K C 1.868 178.481 176.600 0.022 0.000 1.048 53 K CA 0.798 56.951 56.287 -0.222 0.000 0.940 53 K CB -0.669 31.463 32.500 -0.612 0.000 0.729 53 K HN 0.049 nan 8.250 nan 0.000 0.451 54 V N 2.285 122.149 119.914 -0.083 0.000 2.252 54 V HA -0.315 3.804 4.120 -0.001 0.000 0.249 54 V C 2.450 178.523 176.094 -0.034 0.000 1.056 54 V CA 2.212 64.435 62.300 -0.129 0.000 1.022 54 V CB -0.669 30.951 31.823 -0.339 0.000 0.641 54 V HN 0.505 nan 8.190 nan 0.000 0.445 55 Q N 0.566 120.346 119.800 -0.033 0.000 2.297 55 Q HA -0.238 4.101 4.340 -0.001 0.000 0.204 55 Q C 1.989 178.005 176.000 0.027 0.000 0.962 55 Q CA 1.947 57.745 55.803 -0.009 0.000 0.879 55 Q CB -0.440 28.288 28.738 -0.017 0.000 0.947 55 Q HN 0.835 nan 8.270 nan 0.000 0.462 56 E N 0.820 121.062 120.200 0.071 0.000 2.072 56 E HA -0.166 4.183 4.350 -0.001 0.000 0.190 56 E C 2.068 178.748 176.600 0.134 0.000 0.982 56 E CA 0.631 57.103 56.400 0.122 0.000 0.803 56 E CB -0.025 29.793 29.700 0.196 0.000 0.755 56 E HN 0.286 nan 8.360 nan 0.000 0.453 57 L N 1.659 122.998 121.223 0.194 0.000 1.994 57 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 57 L C 2.092 178.953 176.870 -0.014 0.000 1.071 57 L CA 1.978 56.857 54.840 0.065 0.000 0.745 57 L CB -0.347 41.789 42.059 0.128 0.000 0.892 57 L HN 0.008 nan 8.230 nan 0.000 0.431 58 K N -0.965 119.435 120.400 -0.000 0.000 2.103 58 K HA -0.228 4.091 4.320 -0.001 0.000 0.207 58 K C 2.092 178.654 176.600 -0.064 0.000 1.048 58 K CA 1.818 58.079 56.287 -0.043 0.000 0.930 58 K CB -0.236 32.251 32.500 -0.022 0.000 0.716 58 K HN 0.536 nan 8.250 nan 0.000 0.444 59 Q N 0.572 120.353 119.800 -0.032 0.000 1.965 59 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 59 Q C 2.171 178.141 176.000 -0.051 0.000 0.981 59 Q CA 1.370 57.154 55.803 -0.032 0.000 0.834 59 Q CB -0.064 28.671 28.738 -0.005 0.000 0.900 59 Q HN 0.225 nan 8.270 nan 0.000 0.426 60 R N -0.148 120.326 120.500 -0.042 0.000 2.139 60 R HA -0.155 4.184 4.340 -0.001 0.000 0.243 60 R C 2.216 178.459 176.300 -0.095 0.000 1.145 60 R CA 1.352 57.418 56.100 -0.056 0.000 0.976 60 R CB -0.386 29.882 30.300 -0.054 0.000 0.866 60 R HN 0.133 nan 8.270 nan 0.000 0.449 61 V N -0.457 119.370 119.914 -0.144 0.000 2.346 61 V HA -0.170 3.949 4.120 -0.001 0.000 0.244 61 V C 2.189 178.136 176.094 -0.244 0.000 1.037 61 V CA 2.053 64.212 62.300 -0.235 0.000 1.029 61 V CB -0.333 31.258 31.823 -0.387 0.000 0.663 61 V HN 0.337 nan 8.190 nan 0.000 0.454 62 T N -0.908 113.521 114.554 -0.209 0.000 3.163 62 T HA -0.116 4.233 4.350 -0.001 0.000 0.260 62 T C 1.767 176.414 174.700 -0.088 0.000 1.156 62 T CA 0.996 63.002 62.100 -0.157 0.000 1.072 62 T CB -0.241 68.555 68.868 -0.119 0.000 0.937 62 T HN 0.297 nan 8.240 nan 0.000 0.528 63 K N 0.422 120.776 120.400 -0.077 0.000 2.313 63 K HA 0.358 4.677 4.320 -0.001 0.000 0.197 63 K C 0.866 177.447 176.600 -0.032 0.000 1.061 63 K CA 0.161 56.422 56.287 -0.043 0.000 0.980 63 K CB 0.012 32.492 32.500 -0.033 0.000 0.888 63 K HN 0.322 nan 8.250 nan 0.000 0.502 64 A N 2.060 124.855 122.820 -0.042 0.000 2.462 64 A HA 0.073 4.392 4.320 -0.001 0.000 0.243 64 A C 0.545 178.126 177.584 -0.005 0.000 1.076 64 A CA -0.080 51.945 52.037 -0.021 0.000 0.773 64 A CB 0.246 19.230 19.000 -0.026 0.000 1.010 64 A HN 0.276 nan 8.150 nan 0.000 0.493 65 D N 0.585 120.993 120.400 0.013 0.000 2.137 65 D HA 0.171 4.810 4.640 -0.001 0.000 0.202 65 D C 0.758 177.084 176.300 0.043 0.000 0.970 65 D CA 1.926 55.944 54.000 0.029 0.000 0.837 65 D CB 0.205 41.026 40.800 0.034 0.000 0.981 65 D HN 0.688 nan 8.370 nan 0.000 0.475 66 A N 0.112 122.954 122.820 0.037 0.000 2.475 66 A HA 0.670 4.989 4.320 -0.001 0.000 0.301 66 A C -0.953 176.646 177.584 0.025 0.000 1.059 66 A CA -0.554 51.507 52.037 0.041 0.000 0.710 66 A CB 1.607 20.631 19.000 0.041 0.000 1.288 66 A HN 0.014 nan 8.150 nan 0.000 0.408 67 I N 0.772 121.361 120.570 0.032 0.000 2.646 67 I HA 0.499 4.669 4.170 -0.001 0.000 0.299 67 I C -0.856 175.257 176.117 -0.006 0.000 1.036 67 I CA -1.084 60.231 61.300 0.026 0.000 1.074 67 I CB 2.348 40.402 38.000 0.090 0.000 1.258 67 I HN 0.270 nan 8.210 nan 0.000 0.430 68 V N 6.034 125.931 119.914 -0.027 0.000 2.293 68 V HA 0.278 4.397 4.120 -0.001 0.000 0.275 68 V C -0.413 175.652 176.094 -0.048 0.000 1.021 68 V CA -0.524 61.743 62.300 -0.056 0.000 0.815 68 V CB 1.292 33.066 31.823 -0.082 0.000 1.025 68 V HN 0.358 nan 8.190 nan 0.000 0.448 69 L N 6.836 128.027 121.223 -0.053 0.000 2.260 69 L HA 0.568 4.907 4.340 -0.001 0.000 0.289 69 L C -0.579 176.246 176.870 -0.075 0.000 1.057 69 L CA 0.193 54.997 54.840 -0.059 0.000 0.811 69 L CB 0.912 42.929 42.059 -0.071 0.000 1.184 69 L HN 0.450 nan 8.230 nan 0.000 0.429 70 L N 4.146 125.326 121.223 -0.072 0.000 2.346 70 L HA 0.764 5.103 4.340 -0.001 0.000 0.276 70 L C -0.119 176.693 176.870 -0.097 0.000 1.006 70 L CA -0.007 54.786 54.840 -0.078 0.000 0.817 70 L CB 1.975 43.997 42.059 -0.061 0.000 1.272 70 L HN 0.610 nan 8.230 nan 0.000 0.421 71 S N 3.134 118.764 115.700 -0.117 0.000 2.537 71 S HA 0.775 5.244 4.470 -0.001 0.000 0.270 71 S C -3.014 171.471 174.600 -0.192 0.000 1.142 71 S CA -1.067 57.033 58.200 -0.166 0.000 0.870 71 S CB 2.255 65.350 63.200 -0.174 0.000 1.112 71 S HN 0.322 nan 8.310 nan 0.000 0.466 72 P HA 0.301 nan 4.420 nan 0.000 0.279 72 P C -1.173 175.930 177.300 -0.329 0.000 1.252 72 P CA -0.384 62.545 63.100 -0.285 0.000 0.811 72 P CB 0.650 32.138 31.700 -0.353 0.000 1.035 73 E N 1.716 121.840 120.200 -0.127 0.000 2.152 73 E HA 0.154 4.503 4.350 -0.001 0.000 0.285 73 E C -1.149 175.530 176.600 0.132 0.000 1.043 73 E CA -0.308 56.065 56.400 -0.045 0.000 0.839 73 E CB 0.028 29.730 29.700 0.002 0.000 1.069 73 E HN 0.415 nan 8.360 nan 0.000 0.399 74 Y N 4.285 124.528 120.300 -0.095 0.000 2.388 74 Y HA 0.174 4.723 4.550 -0.002 0.000 0.328 74 Y C -0.314 175.513 175.900 -0.122 0.000 0.963 74 Y CA -1.437 56.539 58.100 -0.207 0.000 1.240 74 Y CB 0.909 39.245 38.460 -0.208 0.000 1.118 74 Y HN 0.687 nan 8.280 nan 0.000 0.484 75 H N 0.899 120.049 119.070 0.134 0.000 2.819 75 H HA -0.171 4.384 4.556 -0.002 0.000 0.323 75 H C 0.591 175.949 175.328 0.050 0.000 1.243 75 H CA 0.372 56.459 56.048 0.065 0.000 1.163 75 H CB -1.818 27.976 29.762 0.052 0.000 1.493 75 H HN 0.813 nan 8.280 nan 0.000 0.434 76 S N -2.095 113.688 115.700 0.138 0.000 3.581 76 S HA -0.114 4.355 4.470 -0.001 0.000 0.354 76 S C 1.089 175.721 174.600 0.054 0.000 1.059 76 S CA 1.335 59.580 58.200 0.075 0.000 1.060 76 S CB -0.929 62.307 63.200 0.060 0.000 0.908 76 S HN 1.299 nan 8.310 nan 0.000 0.475 80 G N 1.693 110.534 108.800 0.067 0.000 2.499 80 G HA2 0.056 4.016 3.960 -0.001 0.000 0.221 80 G HA3 0.056 4.016 3.960 -0.001 0.000 0.221 80 G C 1.355 176.272 174.900 0.028 0.000 1.109 80 G CA 1.131 46.266 45.100 0.059 0.000 0.749 80 G HN 1.440 nan 8.290 nan 0.000 0.568 81 A N 0.377 123.216 122.820 0.032 0.000 1.872 81 A HA 0.139 4.458 4.320 -0.001 0.000 0.214 81 A C 2.302 179.885 177.584 -0.001 0.000 1.187 81 A CA 1.496 53.551 52.037 0.029 0.000 0.614 81 A CB -0.418 18.609 19.000 0.046 0.000 0.826 81 A HN 0.419 nan 8.150 nan 0.000 0.442 82 L N -0.297 120.902 121.223 -0.039 0.000 2.083 82 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 82 L C 2.219 179.053 176.870 -0.061 0.000 1.083 82 L CA 2.570 57.379 54.840 -0.053 0.000 0.752 82 L CB -0.464 41.540 42.059 -0.091 0.000 0.899 82 L HN 0.321 nan 8.230 nan 0.000 0.433 83 K N -0.022 120.337 120.400 -0.069 0.000 2.097 83 K HA -0.183 4.136 4.320 -0.001 0.000 0.205 83 K C 2.048 178.578 176.600 -0.118 0.000 1.050 83 K CA 1.605 57.841 56.287 -0.086 0.000 0.938 83 K CB -0.624 31.837 32.500 -0.065 0.000 0.718 83 K HN 0.502 nan 8.250 nan 0.000 0.442 84 N N -0.064 118.574 118.700 -0.104 0.000 2.120 84 N HA -0.161 4.578 4.740 -0.001 0.000 0.188 84 N C 1.503 176.832 175.510 -0.302 0.000 1.024 84 N CA 1.480 54.422 53.050 -0.179 0.000 0.852 84 N CB -0.066 38.370 38.487 -0.084 0.000 1.003 84 N HN 0.276 nan 8.380 nan 0.000 0.424 85 A N 1.184 123.944 122.820 -0.100 0.000 1.969 85 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 85 A C 2.328 179.927 177.584 0.024 0.000 1.169 85 A CA 0.588 52.656 52.037 0.052 0.000 0.635 85 A CB -0.466 18.606 19.000 0.120 0.000 0.810 85 A HN 0.328 nan 8.150 nan 0.000 0.445 86 L N -0.535 120.655 121.223 -0.055 0.000 2.291 86 L HA -0.093 4.246 4.340 -0.001 0.000 0.214 86 L C 1.370 178.161 176.870 -0.132 0.000 1.120 86 L CA 0.719 55.537 54.840 -0.036 0.000 0.799 86 L CB -0.329 41.676 42.059 -0.090 0.000 0.925 86 L HN 0.285 nan 8.230 nan 0.000 0.446 87 D N -0.326 119.880 120.400 -0.323 0.000 2.312 87 D HA -0.101 4.538 4.640 -0.001 0.000 0.211 87 D C 2.025 177.869 176.300 -0.760 0.000 0.964 87 D CA 1.087 54.738 54.000 -0.581 0.000 0.877 87 D CB 0.120 40.491 40.800 -0.716 0.000 0.924 87 D HN 0.344 nan 8.370 nan 0.000 0.515 88 F N 0.417 120.152 119.950 -0.359 0.000 2.270 88 F HA 0.053 4.579 4.527 -0.001 0.000 0.295 88 F C 1.552 177.285 175.800 -0.111 0.000 1.087 88 F CA -0.025 57.843 58.000 -0.220 0.000 1.365 88 F CB 0.267 39.254 39.000 -0.022 0.000 1.056 88 F HN -0.193 nan 8.300 nan 0.000 0.506 89 L N -0.686 120.623 121.223 0.144 0.000 2.642 89 L HA 0.388 4.727 4.340 -0.001 0.000 0.229 89 L C 0.433 177.367 176.870 0.106 0.000 1.179 89 L CA -0.374 54.547 54.840 0.135 0.000 0.834 89 L CB 0.717 42.915 42.059 0.231 0.000 1.515 89 L HN 0.029 nan 8.230 nan 0.000 0.512 90 S N -2.542 113.252 115.700 0.157 0.000 2.694 90 S HA 0.097 4.566 4.470 -0.001 0.000 0.273 90 S C 0.410 175.129 174.600 0.198 0.000 1.180 90 S CA -0.081 58.200 58.200 0.136 0.000 0.864 90 S CB 0.682 63.919 63.200 0.062 0.000 1.198 90 S HN 0.622 nan 8.310 nan 0.000 0.499 91 S N 0.044 115.820 115.700 0.126 0.000 2.419 91 S HA -0.175 4.295 4.470 -0.001 0.000 0.235 91 S C 1.386 176.040 174.600 0.090 0.000 1.019 91 S CA 1.618 59.891 58.200 0.122 0.000 0.982 91 S CB -0.891 62.329 63.200 0.033 0.000 0.789 91 S HN 0.780 nan 8.310 nan 0.000 0.490 92 E N 0.755 120.985 120.200 0.051 0.000 2.333 92 E HA -0.162 4.187 4.350 -0.001 0.000 0.198 92 E C 1.384 177.977 176.600 -0.012 0.000 1.007 92 E CA 1.027 57.438 56.400 0.018 0.000 0.845 92 E CB 0.003 29.709 29.700 0.009 0.000 0.766 92 E HN 0.686 nan 8.360 nan 0.000 0.507 93 Q N -2.056 117.716 119.800 -0.047 0.000 2.214 93 Q HA 0.192 4.531 4.340 -0.001 0.000 0.229 93 Q C 0.421 176.211 176.000 -0.349 0.000 0.835 93 Q CA 0.048 55.718 55.803 -0.221 0.000 0.953 93 Q CB 0.542 29.062 28.738 -0.363 0.000 1.131 93 Q HN 0.220 nan 8.270 nan 0.000 0.501 94 F N 0.249 120.212 119.950 0.021 0.000 2.711 94 F HA 0.252 4.779 4.527 -0.001 0.000 0.296 94 F C 0.574 176.405 175.800 0.052 0.000 1.096 94 F CA -0.673 57.341 58.000 0.023 0.000 1.280 94 F CB 0.686 39.687 39.000 0.002 0.000 1.060 94 F HN -0.228 nan 8.300 nan 0.000 0.608 95 K N 1.194 121.733 120.400 0.232 0.000 2.427 95 K HA -0.262 4.058 4.320 -0.001 0.000 0.262 95 K C -0.289 176.484 176.600 0.289 0.000 1.094 95 K CA 0.646 57.049 56.287 0.194 0.000 1.184 95 K CB -0.364 32.230 32.500 0.157 0.000 0.796 95 K HN 0.342 nan 8.250 nan 0.000 0.491 96 Y N -0.348 120.088 120.300 0.226 0.000 4.879 96 Y HA -0.367 4.182 4.550 -0.002 0.000 0.235 96 Y C 0.427 176.398 175.900 0.118 0.000 0.988 96 Y CA 1.684 59.877 58.100 0.155 0.000 1.960 96 Y CB -1.420 37.126 38.460 0.144 0.000 1.534 96 Y HN 0.623 nan 8.280 nan 0.000 0.550 97 K N 2.321 122.866 120.400 0.240 0.000 2.349 97 K HA 0.240 4.559 4.320 -0.001 0.000 0.288 97 K C -2.575 174.112 176.600 0.146 0.000 1.058 97 K CA -1.611 54.786 56.287 0.183 0.000 0.953 97 K CB 0.677 33.281 32.500 0.172 0.000 0.997 97 K HN -0.174 nan 8.250 nan 0.000 0.477 98 P HA -0.046 nan 4.420 nan 0.000 0.263 98 P C -1.269 176.049 177.300 0.030 0.000 1.195 98 P CA -0.100 63.039 63.100 0.065 0.000 0.762 98 P CB 0.777 32.537 31.700 0.099 0.000 0.799 99 V N 2.673 122.566 119.914 -0.035 0.000 2.962 99 V HA 0.803 4.922 4.120 -0.001 0.000 0.313 99 V C -0.299 175.731 176.094 -0.108 0.000 1.099 99 V CA -0.992 61.280 62.300 -0.046 0.000 0.971 99 V CB 2.280 34.074 31.823 -0.049 0.000 1.028 99 V HN 0.514 nan 8.190 nan 0.000 0.430 100 A N 3.968 126.731 122.820 -0.096 0.000 2.375 100 A HA 0.818 5.137 4.320 -0.001 0.000 0.291 100 A C -0.880 176.641 177.584 -0.105 0.000 1.160 100 A CA -0.468 51.500 52.037 -0.116 0.000 0.747 100 A CB 0.643 19.579 19.000 -0.107 0.000 1.170 100 A HN 0.787 nan 8.150 nan 0.000 0.458 101 L N 2.258 123.414 121.223 -0.113 0.000 2.371 101 L HA 0.612 4.951 4.340 -0.001 0.000 0.272 101 L C -0.236 176.577 176.870 -0.096 0.000 1.124 101 L CA -0.359 54.418 54.840 -0.105 0.000 0.816 101 L CB 1.106 43.099 42.059 -0.109 0.000 1.129 101 L HN 0.717 nan 8.230 nan 0.000 0.448 102 L N 2.759 123.927 121.223 -0.091 0.000 2.580 102 L HA 0.694 5.033 4.340 -0.001 0.000 0.266 102 L C -0.974 175.846 176.870 -0.083 0.000 0.955 102 L CA -0.133 54.656 54.840 -0.085 0.000 0.886 102 L CB 1.529 43.540 42.059 -0.081 0.000 1.263 102 L HN 0.738 nan 8.230 nan 0.000 0.406 103 A N 4.307 127.081 122.820 -0.078 0.000 2.340 103 A HA 0.860 5.180 4.320 -0.001 0.000 0.331 103 A C -1.215 176.333 177.584 -0.060 0.000 1.140 103 A CA -0.547 51.445 52.037 -0.077 0.000 0.801 103 A CB 1.943 20.900 19.000 -0.073 0.000 1.234 103 A HN 0.425 nan 8.150 nan 0.000 0.469 104 V N 1.539 121.418 119.914 -0.059 0.000 2.378 104 V HA 0.662 4.781 4.120 -0.001 0.000 0.288 104 V C 0.472 176.557 176.094 -0.015 0.000 1.016 104 V CA -0.033 62.249 62.300 -0.031 0.000 0.840 104 V CB 0.686 32.490 31.823 -0.031 0.000 0.994 104 V HN 1.240 nan 8.190 nan 0.000 0.431 105 A N 3.353 126.178 122.820 0.008 0.000 2.344 105 A HA 0.832 5.151 4.320 -0.001 0.000 0.307 105 A C 0.981 178.584 177.584 0.031 0.000 1.151 105 A CA -0.141 51.909 52.037 0.021 0.000 0.842 105 A CB 1.353 20.363 19.000 0.018 0.000 1.350 105 A HN 0.985 nan 8.150 nan 0.000 0.459 106 G N -0.393 108.426 108.800 0.032 0.000 3.474 106 G HA2 0.543 4.503 3.960 -0.001 0.000 0.269 106 G HA3 0.543 4.503 3.960 -0.001 0.000 0.269 106 G C 0.874 175.785 174.900 0.019 0.000 1.339 106 G CA 0.914 46.030 45.100 0.026 0.000 1.258 106 G HN 2.126 nan 8.290 nan 0.000 0.560 107 G N -0.829 107.985 108.800 0.024 0.000 2.642 107 G HA2 0.343 4.302 3.960 -0.001 0.000 0.231 107 G HA3 0.343 4.302 3.960 -0.001 0.000 0.231 107 G C 0.928 175.839 174.900 0.018 0.000 1.338 107 G CA 0.260 45.372 45.100 0.020 0.000 0.883 107 G HN 2.199 nan 8.290 nan 0.000 0.570 108 G N -1.237 107.571 108.800 0.013 0.000 2.547 108 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.271 108 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.271 108 G C 0.825 175.734 174.900 0.015 0.000 1.209 108 G CA 1.123 46.230 45.100 0.012 0.000 0.959 108 G HN 1.522 nan 8.290 nan 0.000 0.563 109 K N 1.719 122.126 120.400 0.013 0.000 2.374 109 K HA 0.223 4.543 4.320 -0.001 0.000 0.196 109 K C 1.638 178.244 176.600 0.011 0.000 1.023 109 K CA 0.799 57.093 56.287 0.011 0.000 1.103 109 K CB -0.052 32.452 32.500 0.008 0.000 0.848 109 K HN 0.870 nan 8.250 nan 0.000 0.528 110 G N -0.078 108.730 108.800 0.015 0.000 2.630 110 G HA2 0.286 4.245 3.960 -0.001 0.000 0.236 110 G HA3 0.286 4.245 3.960 -0.001 0.000 0.236 110 G C 0.916 175.821 174.900 0.008 0.000 1.248 110 G CA 0.567 45.675 45.100 0.015 0.000 0.844 110 G HN 0.292 nan 8.290 nan 0.000 0.588 111 G N 0.318 109.118 108.800 0.001 0.000 2.561 111 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.203 111 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.203 111 G C 1.346 176.232 174.900 -0.023 0.000 1.101 111 G CA 0.420 45.512 45.100 -0.014 0.000 0.711 111 G HN 0.547 nan 8.290 nan 0.000 0.511 112 I N 2.349 122.908 120.570 -0.018 0.000 2.208 112 I HA -0.130 4.040 4.170 -0.001 0.000 0.245 112 I C 2.436 178.537 176.117 -0.026 0.000 1.097 112 I CA 2.001 63.286 61.300 -0.024 0.000 1.363 112 I CB -1.200 36.789 38.000 -0.018 0.000 1.051 112 I HN 0.294 nan 8.210 nan 0.000 0.413 113 N N 1.068 119.758 118.700 -0.017 0.000 2.223 113 N HA -0.094 4.645 4.740 -0.001 0.000 0.185 113 N C 1.912 177.407 175.510 -0.025 0.000 1.016 113 N CA 1.492 54.532 53.050 -0.015 0.000 0.863 113 N CB -0.136 38.351 38.487 -0.000 0.000 0.983 113 N HN 0.374 nan 8.380 nan 0.000 0.429 114 A N 1.220 124.022 122.820 -0.030 0.000 1.873 114 A HA -0.022 4.297 4.320 -0.001 0.000 0.215 114 A C 2.409 179.955 177.584 -0.064 0.000 1.186 114 A CA 0.780 52.788 52.037 -0.049 0.000 0.616 114 A CB -0.693 18.272 19.000 -0.059 0.000 0.823 114 A HN 0.174 nan 8.150 nan 0.000 0.442 115 L N -0.041 121.145 121.223 -0.061 0.000 2.017 115 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 115 L C 2.337 179.163 176.870 -0.073 0.000 1.073 115 L CA 1.397 56.194 54.840 -0.071 0.000 0.745 115 L CB -0.697 41.322 42.059 -0.066 0.000 0.894 115 L HN 0.384 nan 8.230 nan 0.000 0.432 116 N N 0.141 118.804 118.700 -0.060 0.000 2.149 116 N HA -0.173 4.567 4.740 -0.001 0.000 0.188 116 N C 0.869 176.339 175.510 -0.066 0.000 1.019 116 N CA 0.631 53.645 53.050 -0.060 0.000 0.857 116 N CB -0.755 37.704 38.487 -0.046 0.000 0.997 116 N HN 0.455 nan 8.380 nan 0.000 0.426 120 T N 1.375 115.867 114.554 -0.104 0.000 2.759 120 T HA 0.013 4.362 4.350 -0.001 0.000 0.269 120 T C 1.024 175.659 174.700 -0.108 0.000 1.042 120 T CA 1.430 63.473 62.100 -0.096 0.000 1.140 120 T CB -0.094 68.730 68.868 -0.074 0.000 0.864 120 T HN 0.011 nan 8.240 nan 0.000 0.455 124 G N 0.928 109.665 108.800 -0.106 0.000 2.422 124 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.218 124 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.218 124 G C 0.938 175.834 174.900 -0.007 0.000 1.140 124 G CA 1.250 46.318 45.100 -0.054 0.000 0.775 124 G HN 0.192 nan 8.290 nan 0.000 0.545 125 V N -4.144 115.745 119.914 -0.042 0.000 3.337 125 V HA 0.405 4.524 4.120 -0.001 0.000 0.343 125 V C 1.018 177.186 176.094 0.124 0.000 1.302 125 V CA -0.841 61.476 62.300 0.028 0.000 1.268 125 V CB -1.459 30.346 31.823 -0.029 0.000 1.185 125 V HN 0.340 nan 8.190 nan 0.000 0.447 126 Y N -0.247 119.980 120.300 -0.121 0.000 4.705 126 Y HA -0.335 4.215 4.550 -0.000 0.000 0.226 126 Y C 1.483 177.271 175.900 -0.186 0.000 1.039 126 Y CA 0.209 58.197 58.100 -0.186 0.000 1.968 126 Y CB -1.490 36.830 38.460 -0.234 0.000 1.614 126 Y HN 0.759 nan 8.280 nan 0.000 0.619 127 A N 0.516 123.311 122.820 -0.041 0.000 2.364 127 A HA 0.359 4.678 4.320 -0.001 0.000 0.258 127 A C 0.568 178.101 177.584 -0.086 0.000 1.131 127 A CA 0.466 52.493 52.037 -0.017 0.000 0.800 127 A CB 0.091 19.047 19.000 -0.072 0.000 1.086 127 A HN 0.488 nan 8.150 nan 0.000 0.508 128 N N -0.695 117.984 118.700 -0.035 0.000 2.746 128 N HA 0.397 5.136 4.740 -0.001 0.000 0.250 128 N C -1.369 174.066 175.510 -0.125 0.000 1.146 128 N CA -0.291 52.724 53.050 -0.059 0.000 0.828 128 N CB 0.829 39.342 38.487 0.044 0.000 1.158 128 N HN 0.300 nan 8.380 nan 0.000 0.519 129 V N 4.767 124.583 119.914 -0.163 0.000 2.455 129 V HA 0.216 4.335 4.120 -0.001 0.000 0.273 129 V C 1.159 177.078 176.094 -0.291 0.000 1.045 129 V CA -0.784 61.397 62.300 -0.199 0.000 0.976 129 V CB -0.069 31.651 31.823 -0.171 0.000 0.993 129 V HN 0.548 nan 8.190 nan 0.000 0.475 130 I N 3.723 124.054 120.570 -0.398 0.000 2.696 130 I HA 0.274 4.443 4.170 -0.001 0.000 0.284 130 I C -1.443 174.472 176.117 -0.336 0.000 1.129 130 I CA -1.443 59.488 61.300 -0.615 0.000 1.410 130 I CB 0.423 38.011 38.000 -0.687 0.000 1.399 130 I HN 0.351 nan 8.210 nan 0.000 0.579 131 P HA -0.219 nan 4.420 nan 0.000 0.215 131 P C 0.002 177.243 177.300 -0.098 0.000 1.163 131 P CA 1.486 64.512 63.100 -0.122 0.000 0.894 131 P CB -0.022 31.652 31.700 -0.044 0.000 0.791 132 K N 1.246 121.594 120.400 -0.088 0.000 2.436 132 K HA -0.019 4.300 4.320 -0.001 0.000 0.282 132 K C 0.103 176.652 176.600 -0.086 0.000 1.044 132 K CA 0.456 56.705 56.287 -0.064 0.000 1.028 132 K CB -0.482 31.996 32.500 -0.037 0.000 0.919 132 K HN 0.231 nan 8.250 nan 0.000 0.474 133 Q N 3.295 123.050 119.800 -0.075 0.000 2.421 133 Q HA 0.632 4.971 4.340 -0.001 0.000 0.280 133 Q C -1.564 174.392 176.000 -0.074 0.000 1.085 133 Q CA -1.320 54.434 55.803 -0.081 0.000 0.807 133 Q CB 1.672 30.361 28.738 -0.082 0.000 1.405 133 Q HN 0.402 nan 8.270 nan 0.000 0.419 134 L N 1.106 122.280 121.223 -0.082 0.000 2.371 134 L HA 0.733 5.072 4.340 -0.001 0.000 0.262 134 L C -1.676 175.140 176.870 -0.090 0.000 1.006 134 L CA -0.796 53.990 54.840 -0.090 0.000 0.818 134 L CB 2.734 44.732 42.059 -0.102 0.000 1.354 134 L HN 0.676 nan 8.230 nan 0.000 0.415 135 V N 4.436 124.290 119.914 -0.100 0.000 2.577 135 V HA 0.488 4.607 4.120 -0.001 0.000 0.303 135 V C -0.641 175.389 176.094 -0.107 0.000 1.042 135 V CA -0.572 61.681 62.300 -0.078 0.000 0.872 135 V CB 1.677 33.475 31.823 -0.042 0.000 0.998 135 V HN 0.537 nan 8.190 nan 0.000 0.423 136 L N 4.430 125.615 121.223 -0.063 0.000 2.298 136 L HA 0.587 4.926 4.340 -0.001 0.000 0.284 136 L C -0.321 176.620 176.870 0.119 0.000 1.013 136 L CA -0.457 54.374 54.840 -0.015 0.000 0.824 136 L CB 1.373 43.411 42.059 -0.035 0.000 1.221 136 L HN 0.568 nan 8.230 nan 0.000 0.418 137 D N 3.828 124.418 120.400 0.316 0.000 2.432 137 D HA 0.233 4.872 4.640 -0.001 0.000 0.258 137 D C -1.631 174.718 176.300 0.082 0.000 1.146 137 D CA -1.560 52.533 54.000 0.155 0.000 1.015 137 D CB 1.341 42.207 40.800 0.111 0.000 1.107 137 D HN 0.186 nan 8.370 nan 0.000 0.529 138 P HA -0.142 nan 4.420 nan 0.000 0.217 138 P C 1.526 178.797 177.300 -0.048 0.000 1.148 138 P CA 0.584 63.681 63.100 -0.005 0.000 0.828 138 P CB 0.267 31.961 31.700 -0.009 0.000 0.783 139 V N -0.887 118.951 119.914 -0.126 0.000 2.867 139 V HA -0.229 3.890 4.120 -0.001 0.000 0.260 139 V C 1.410 177.338 176.094 -0.277 0.000 1.099 139 V CA 2.020 64.186 62.300 -0.222 0.000 1.122 139 V CB -1.166 30.465 31.823 -0.322 0.000 0.708 139 V HN 0.240 nan 8.190 nan 0.000 0.490 140 H N -0.950 118.100 119.070 -0.034 0.000 2.551 140 H HA 0.368 4.924 4.556 -0.001 0.000 0.271 140 H C -0.018 175.271 175.328 -0.066 0.000 0.984 140 H CA -0.222 55.796 56.048 -0.050 0.000 1.164 140 H CB 0.450 30.182 29.762 -0.049 0.000 1.437 140 H HN 0.265 nan 8.280 nan 0.000 0.550 141 I N 1.113 121.701 120.570 0.030 0.000 2.406 141 I HA 0.085 4.254 4.170 -0.001 0.000 0.290 141 I C -0.327 175.781 176.117 -0.014 0.000 0.999 141 I CA -0.777 60.523 61.300 0.000 0.000 1.124 141 I CB 1.720 39.727 38.000 0.010 0.000 1.289 141 I HN 0.097 nan 8.210 nan 0.000 0.441 142 D N 6.444 126.831 120.400 -0.023 0.000 2.524 142 D HA 0.167 4.807 4.640 -0.001 0.000 0.222 142 D C 1.170 177.469 176.300 -0.003 0.000 1.142 142 D CA -0.206 53.785 54.000 -0.016 0.000 0.973 142 D CB 0.966 41.754 40.800 -0.021 0.000 1.025 142 D HN 0.264 nan 8.370 nan 0.000 0.519 143 V N 2.497 122.413 119.914 0.004 0.000 2.688 143 V HA -0.218 3.901 4.120 -0.001 0.000 0.256 143 V C 2.304 178.408 176.094 0.017 0.000 1.084 143 V CA 1.193 63.503 62.300 0.016 0.000 1.103 143 V CB -0.436 31.400 31.823 0.021 0.000 0.688 143 V HN 0.377 nan 8.190 nan 0.000 0.480 144 E N 2.421 122.627 120.200 0.010 0.000 2.038 144 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 144 E C 1.421 178.029 176.600 0.014 0.000 1.000 144 E CA 1.779 58.185 56.400 0.010 0.000 0.803 144 E CB -0.223 29.480 29.700 0.005 0.000 0.750 144 E HN 0.815 nan 8.360 nan 0.000 0.448 145 N N -0.324 118.384 118.700 0.014 0.000 2.401 145 N HA 0.253 4.992 4.740 -0.001 0.000 0.264 145 N C -0.538 174.988 175.510 0.026 0.000 1.238 145 N CA 0.413 53.475 53.050 0.019 0.000 0.889 145 N CB 0.812 39.310 38.487 0.018 0.000 1.196 145 N HN 0.206 nan 8.380 nan 0.000 0.511 146 A N -0.080 122.756 122.820 0.027 0.000 2.462 146 A HA -0.181 4.138 4.320 -0.001 0.000 0.294 146 A C 0.275 177.882 177.584 0.038 0.000 1.461 146 A CA 1.558 53.615 52.037 0.034 0.000 0.765 146 A CB -2.077 16.950 19.000 0.043 0.000 1.071 146 A HN 0.582 nan 8.150 nan 0.000 0.401 147 T N -1.476 113.088 114.554 0.016 0.000 2.889 147 T HA 0.562 4.911 4.350 -0.001 0.000 0.315 147 T C -0.052 174.600 174.700 -0.080 0.000 1.291 147 T CA 0.095 62.194 62.100 -0.002 0.000 1.028 147 T CB 1.390 70.272 68.868 0.024 0.000 1.235 147 T HN 1.766 nan 8.240 nan 0.000 0.491 148 V N 2.420 122.203 119.914 -0.219 0.000 2.740 148 V HA 0.769 4.888 4.120 -0.001 0.000 0.303 148 V C 0.819 176.788 176.094 -0.209 0.000 1.054 148 V CA -0.419 61.716 62.300 -0.275 0.000 1.106 148 V CB -0.157 31.332 31.823 -0.556 0.000 0.957 148 V HN 1.152 nan 8.190 nan 0.000 0.486 149 A N 3.322 126.078 122.820 -0.107 0.000 2.477 149 A HA 0.283 4.603 4.320 -0.001 0.000 0.246 149 A C 1.259 178.808 177.584 -0.059 0.000 1.078 149 A CA -0.189 51.812 52.037 -0.061 0.000 0.770 149 A CB 0.037 19.021 19.000 -0.027 0.000 1.011 149 A HN 1.005 nan 8.150 nan 0.000 0.494 150 E N 2.089 122.267 120.200 -0.037 0.000 2.114 150 E HA -0.302 4.047 4.350 -0.001 0.000 0.199 150 E C 1.676 178.279 176.600 0.006 0.000 1.008 150 E CA 2.024 58.415 56.400 -0.015 0.000 0.810 150 E CB -0.481 29.221 29.700 0.002 0.000 0.739 150 E HN 0.999 nan 8.360 nan 0.000 0.456 151 N N 0.253 118.966 118.700 0.021 0.000 2.405 151 N HA -0.196 4.543 4.740 -0.001 0.000 0.189 151 N C 1.752 177.312 175.510 0.085 0.000 1.021 151 N CA 0.953 54.033 53.050 0.051 0.000 0.891 151 N CB -0.119 38.397 38.487 0.049 0.000 0.955 151 N HN 0.110 nan 8.380 nan 0.000 0.443 152 I N 0.298 120.908 120.570 0.067 0.000 4.187 152 I HA 0.081 4.250 4.170 -0.001 0.000 0.326 152 I C 1.532 177.638 176.117 -0.018 0.000 1.302 152 I CA -0.123 61.187 61.300 0.016 0.000 1.196 152 I CB 0.126 38.111 38.000 -0.026 0.000 1.095 152 I HN -0.053 nan 8.210 nan 0.000 0.411 153 K N 0.464 120.859 120.400 -0.009 0.000 2.173 153 K HA -0.285 4.034 4.320 -0.001 0.000 0.207 153 K C 1.845 178.499 176.600 0.091 0.000 1.046 153 K CA 1.783 58.105 56.287 0.058 0.000 0.929 153 K CB -0.155 32.399 32.500 0.089 0.000 0.720 153 K HN 0.288 nan 8.250 nan 0.000 0.453 154 E N 1.222 121.455 120.200 0.055 0.000 2.051 154 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 154 E C 1.835 178.458 176.600 0.039 0.000 0.991 154 E CA 1.827 58.258 56.400 0.052 0.000 0.799 154 E CB -0.106 29.616 29.700 0.037 0.000 0.748 154 E HN 0.152 nan 8.360 nan 0.000 0.449 155 S N 0.497 116.202 115.700 0.009 0.000 2.354 155 S HA -0.174 4.295 4.470 -0.001 0.000 0.219 155 S C 2.095 176.689 174.600 -0.009 0.000 1.035 155 S CA 1.530 59.719 58.200 -0.018 0.000 1.037 155 S CB -0.587 62.569 63.200 -0.073 0.000 0.956 155 S HN 0.330 nan 8.310 nan 0.000 0.428 156 I N 1.896 122.466 120.570 -0.000 0.000 2.236 156 I HA -0.301 3.868 4.170 -0.001 0.000 0.249 156 I C 2.585 178.713 176.117 0.018 0.000 1.102 156 I CA 1.388 62.695 61.300 0.012 0.000 1.365 156 I CB -0.466 37.591 38.000 0.095 0.000 1.051 156 I HN 0.307 nan 8.210 nan 0.000 0.420 157 K N 1.690 122.146 120.400 0.093 0.000 1.978 157 K HA -0.247 4.072 4.320 -0.001 0.000 0.214 157 K C 1.984 178.635 176.600 0.085 0.000 1.049 157 K CA 2.331 58.708 56.287 0.149 0.000 0.939 157 K CB -0.222 32.371 32.500 0.155 0.000 0.721 157 K HN 0.518 nan 8.250 nan 0.000 0.441 158 E N 0.763 120.997 120.200 0.056 0.000 2.338 158 E HA -0.189 4.160 4.350 -0.001 0.000 0.197 158 E C 2.136 178.746 176.600 0.017 0.000 1.007 158 E CA 0.633 57.058 56.400 0.042 0.000 0.849 158 E CB -0.238 29.483 29.700 0.035 0.000 0.774 158 E HN 0.245 nan 8.360 nan 0.000 0.506 159 L N 1.497 122.710 121.223 -0.016 0.000 1.988 159 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 159 L C 2.345 179.177 176.870 -0.063 0.000 1.071 159 L CA 1.370 56.182 54.840 -0.045 0.000 0.744 159 L CB -0.441 41.575 42.059 -0.072 0.000 0.893 159 L HN -0.025 nan 8.230 nan 0.000 0.433 160 V N -0.333 119.507 119.914 -0.125 0.000 2.407 160 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 160 V C 2.557 178.622 176.094 -0.048 0.000 1.055 160 V CA 1.874 64.061 62.300 -0.189 0.000 1.049 160 V CB -0.739 30.754 31.823 -0.551 0.000 0.662 160 V HN 0.536 nan 8.190 nan 0.000 0.455 161 E N 0.118 120.330 120.200 0.020 0.000 2.072 161 E HA -0.258 4.091 4.350 -0.001 0.000 0.191 161 E C 2.324 178.972 176.600 0.080 0.000 0.985 161 E CA 1.414 57.862 56.400 0.080 0.000 0.801 161 E CB -0.072 29.683 29.700 0.091 0.000 0.750 161 E HN 0.699 nan 8.360 nan 0.000 0.452 162 E N -0.046 120.200 120.200 0.077 0.000 2.150 162 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 162 E C 2.064 178.782 176.600 0.197 0.000 0.985 162 E CA 0.480 56.964 56.400 0.140 0.000 0.814 162 E CB 0.028 29.803 29.700 0.125 0.000 0.752 162 E HN 0.184 nan 8.360 nan 0.000 0.466 163 L N 1.303 122.579 121.223 0.088 0.000 1.976 163 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 163 L C 1.341 178.290 176.870 0.132 0.000 1.071 163 L CA 1.715 56.596 54.840 0.068 0.000 0.746 163 L CB -0.879 41.172 42.059 -0.014 0.000 0.890 163 L HN 0.104 nan 8.230 nan 0.000 0.432 167 A N 0.724 123.662 122.820 0.196 0.000 1.877 167 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 167 A C 2.008 179.637 177.584 0.074 0.000 1.186 167 A CA 2.131 54.241 52.037 0.122 0.000 0.620 167 A CB -0.461 18.595 19.000 0.094 0.000 0.822 167 A HN 0.380 nan 8.150 nan 0.000 0.443 168 K N -0.289 120.141 120.400 0.050 0.000 2.103 168 K HA 0.081 4.400 4.320 -0.001 0.000 0.204 168 K C 2.317 178.917 176.600 0.000 0.000 1.052 168 K CA 0.830 57.129 56.287 0.021 0.000 0.945 168 K CB -0.316 32.191 32.500 0.012 0.000 0.722 168 K HN 0.419 nan 8.250 nan 0.000 0.443 169 A N 1.749 124.556 122.820 -0.022 0.000 1.859 169 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 169 A C 1.375 178.946 177.584 -0.021 0.000 1.198 169 A CA 1.888 53.893 52.037 -0.052 0.000 0.629 169 A CB -0.749 18.172 19.000 -0.132 0.000 0.830 169 A HN 0.408 nan 8.150 nan 0.000 0.446 170 G N 0.000 108.807 108.800 0.012 0.000 5.446 170 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 170 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 170 G CA 0.000 45.110 45.100 0.017 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925