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 2v7d_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSMDKNELVQ KAKLAEQAER YDDMAACMKS VTEQGAELSN EERNLLSVAY DATA SEQUENCE KNVVGARRSS WRVVSSIEQK TXXAEKKQQM AREYREKIET ELRDICNDVL DATA SEQUENCE SLLEKFLIPN ASQAESKVFY LKMKGDYYRY LAEVAAGDDK KGIVDQSQQA DATA SEQUENCE YQEAFEISKK EMQPTHPIRL GLALNFSVFY YEILNSPEKA CSLAKTAFDE DATA SEQUENCE AIAELDTLXX ESYKDSTLIM QLLRDNLTLW TS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -1 G C 0.000 174.902 174.900 0.004 0.000 0.946 -1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 0 S N 0.537 116.240 115.700 0.005 0.000 2.442 0 S HA 0.173 4.644 4.470 0.001 0.000 0.236 0 S C 1.157 175.757 174.600 -0.000 0.000 1.007 0 S CA 1.378 59.580 58.200 0.003 0.000 0.965 0 S CB -0.419 62.784 63.200 0.004 0.000 0.773 0 S HN 0.965 nan 8.310 nan 0.000 0.504 1 M N -0.862 118.738 119.600 -0.001 0.000 2.880 1 M HA 0.516 4.997 4.480 0.001 0.000 0.269 1 M C -2.312 173.985 176.300 -0.004 0.000 1.248 1 M CA -0.825 54.472 55.300 -0.004 0.000 0.821 1 M CB 1.279 33.874 32.600 -0.007 0.000 1.650 1 M HN -0.138 nan 8.290 nan 0.000 0.479 2 D N 1.757 122.153 120.400 -0.007 0.000 2.468 2 D HA 0.230 4.870 4.640 0.001 0.000 0.218 2 D C 0.771 177.065 176.300 -0.009 0.000 1.155 2 D CA 0.032 54.028 54.000 -0.007 0.000 0.924 2 D CB 0.969 41.764 40.800 -0.007 0.000 1.029 2 D HN 0.730 nan 8.370 nan 0.000 0.515 3 K N 3.141 123.536 120.400 -0.007 0.000 2.362 3 K HA -0.250 4.070 4.320 0.001 0.000 0.202 3 K C 1.171 177.765 176.600 -0.010 0.000 1.045 3 K CA 1.136 57.417 56.287 -0.010 0.000 0.936 3 K CB 0.161 32.658 32.500 -0.004 0.000 0.747 3 K HN 0.317 nan 8.250 nan 0.000 0.467 4 N N 0.699 119.394 118.700 -0.008 0.000 2.305 4 N HA -0.131 4.610 4.740 0.001 0.000 0.179 4 N C 1.643 177.147 175.510 -0.011 0.000 1.019 4 N CA 0.971 54.017 53.050 -0.007 0.000 0.869 4 N CB 0.066 38.550 38.487 -0.005 0.000 1.000 4 N HN 0.244 nan 8.380 nan 0.000 0.431 5 E N 0.103 120.296 120.200 -0.012 0.000 2.160 5 E HA -0.153 4.198 4.350 0.001 0.000 0.195 5 E C 1.736 178.325 176.600 -0.019 0.000 0.991 5 E CA 0.755 57.146 56.400 -0.014 0.000 0.810 5 E CB -0.052 29.640 29.700 -0.014 0.000 0.742 5 E HN 0.430 nan 8.360 nan 0.000 0.466 6 L N 0.005 121.216 121.223 -0.020 0.000 2.027 6 L HA -0.163 4.177 4.340 0.001 0.000 0.206 6 L C 2.502 179.356 176.870 -0.027 0.000 1.074 6 L CA 0.703 55.528 54.840 -0.026 0.000 0.745 6 L CB -0.330 41.711 42.059 -0.029 0.000 0.898 6 L HN 0.094 nan 8.230 nan 0.000 0.433 7 V N -0.552 119.350 119.914 -0.020 0.000 2.490 7 V HA -0.263 3.857 4.120 0.001 0.000 0.250 7 V C 2.568 178.650 176.094 -0.019 0.000 1.061 7 V CA 1.409 63.699 62.300 -0.017 0.000 1.064 7 V CB -0.476 31.341 31.823 -0.009 0.000 0.670 7 V HN 0.475 nan 8.190 nan 0.000 0.461 8 Q N 0.167 119.956 119.800 -0.019 0.000 2.049 8 Q HA -0.138 4.203 4.340 0.001 0.000 0.198 8 Q C 2.308 178.291 176.000 -0.029 0.000 0.971 8 Q CA 1.377 57.168 55.803 -0.021 0.000 0.833 8 Q CB -0.358 28.369 28.738 -0.018 0.000 0.896 8 Q HN 0.610 nan 8.270 nan 0.000 0.434 9 K N 0.671 121.052 120.400 -0.031 0.000 2.103 9 K HA -0.103 4.217 4.320 0.001 0.000 0.207 9 K C 2.045 178.614 176.600 -0.050 0.000 1.048 9 K CA 1.247 57.511 56.287 -0.039 0.000 0.930 9 K CB -0.197 32.280 32.500 -0.038 0.000 0.716 9 K HN 0.143 nan 8.250 nan 0.000 0.444 10 A N 1.725 124.517 122.820 -0.048 0.000 1.972 10 A HA -0.174 4.146 4.320 0.001 0.000 0.219 10 A C 1.800 179.350 177.584 -0.056 0.000 1.169 10 A CA 1.433 53.437 52.037 -0.055 0.000 0.635 10 A CB -0.171 18.803 19.000 -0.043 0.000 0.810 10 A HN 0.200 nan 8.150 nan 0.000 0.446 11 K N -1.184 119.191 120.400 -0.043 0.000 2.314 11 K HA 0.105 4.425 4.320 0.001 0.000 0.198 11 K C 1.646 178.214 176.600 -0.053 0.000 1.045 11 K CA 0.652 56.916 56.287 -0.039 0.000 0.988 11 K CB -0.084 32.403 32.500 -0.022 0.000 0.783 11 K HN 0.397 nan 8.250 nan 0.000 0.484 12 L N 0.622 121.812 121.223 -0.055 0.000 2.313 12 L HA 0.101 4.441 4.340 0.001 0.000 0.214 12 L C 1.947 178.767 176.870 -0.084 0.000 1.119 12 L CA 1.142 55.947 54.840 -0.058 0.000 0.809 12 L CB -0.221 41.810 42.059 -0.046 0.000 0.933 12 L HN 0.015 nan 8.230 nan 0.000 0.449 13 A N -0.753 122.005 122.820 -0.104 0.000 1.970 13 A HA -0.140 4.180 4.320 0.001 0.000 0.216 13 A C 2.268 179.707 177.584 -0.241 0.000 1.170 13 A CA 1.173 53.121 52.037 -0.148 0.000 0.645 13 A CB -0.498 18.420 19.000 -0.138 0.000 0.816 13 A HN 0.575 nan 8.150 nan 0.000 0.447 14 E N 0.099 120.167 120.200 -0.219 0.000 2.051 14 E HA -0.271 4.079 4.350 0.001 0.000 0.192 14 E C 2.074 178.540 176.600 -0.223 0.000 0.991 14 E CA 1.518 57.749 56.400 -0.281 0.000 0.799 14 E CB -0.214 29.421 29.700 -0.109 0.000 0.748 14 E HN 0.741 nan 8.360 nan 0.000 0.449 15 Q N -0.023 119.701 119.800 -0.126 0.000 2.096 15 Q HA -0.133 4.208 4.340 0.001 0.000 0.204 15 Q C 2.041 177.984 176.000 -0.096 0.000 0.982 15 Q CA 1.517 57.271 55.803 -0.082 0.000 0.850 15 Q CB -0.192 28.514 28.738 -0.054 0.000 0.901 15 Q HN 0.343 nan 8.270 nan 0.000 0.422 16 A N 0.612 123.360 122.820 -0.119 0.000 2.235 16 A HA -0.060 4.260 4.320 0.001 0.000 0.208 16 A C 0.079 177.576 177.584 -0.145 0.000 1.172 16 A CA 0.265 52.239 52.037 -0.105 0.000 0.786 16 A CB -0.256 18.689 19.000 -0.092 0.000 0.804 16 A HN 0.420 nan 8.150 nan 0.000 0.479 17 E N -1.202 118.851 120.200 -0.247 0.000 2.360 17 E HA -0.206 4.144 4.350 0.001 0.000 0.238 17 E C -0.445 175.936 176.600 -0.365 0.000 1.186 17 E CA 0.425 56.607 56.400 -0.362 0.000 0.719 17 E CB -1.095 28.567 29.700 -0.063 0.000 1.236 17 E HN 0.693 nan 8.360 nan 0.000 0.386 18 R N 0.497 120.747 120.500 -0.416 0.000 2.664 18 R HA 0.187 4.527 4.340 0.001 0.000 0.281 18 R C 0.166 176.310 176.300 -0.259 0.000 1.383 18 R CA -0.314 55.654 56.100 -0.221 0.000 1.563 18 R CB 0.276 30.498 30.300 -0.130 0.000 1.131 18 R HN 0.181 nan 8.270 nan 0.000 0.599 19 Y N -0.006 120.276 120.300 -0.031 0.000 2.274 19 Y HA -0.208 4.342 4.550 0.001 0.000 0.290 19 Y C 1.559 177.412 175.900 -0.079 0.000 1.145 19 Y CA 1.115 59.185 58.100 -0.051 0.000 1.203 19 Y CB 0.064 38.504 38.460 -0.032 0.000 0.984 19 Y HN 0.381 nan 8.280 nan 0.000 0.533 20 D N -0.078 120.370 120.400 0.080 0.000 2.117 20 D HA -0.166 4.475 4.640 0.001 0.000 0.197 20 D C 1.723 178.001 176.300 -0.037 0.000 0.987 20 D CA 1.581 55.592 54.000 0.018 0.000 0.829 20 D CB -0.218 40.601 40.800 0.032 0.000 0.961 20 D HN 0.249 nan 8.370 nan 0.000 0.460 21 D N -0.378 119.994 120.400 -0.046 0.000 2.097 21 D HA -0.131 4.509 4.640 0.001 0.000 0.195 21 D C 2.007 178.251 176.300 -0.092 0.000 0.989 21 D CA 0.510 54.470 54.000 -0.067 0.000 0.827 21 D CB -0.303 40.455 40.800 -0.072 0.000 0.966 21 D HN 0.223 nan 8.370 nan 0.000 0.456 22 M N 0.578 120.113 119.600 -0.108 0.000 2.108 22 M HA -0.199 4.282 4.480 0.001 0.000 0.261 22 M C 1.993 178.204 176.300 -0.149 0.000 1.066 22 M CA 1.767 57.000 55.300 -0.113 0.000 1.107 22 M CB 0.097 32.633 32.600 -0.107 0.000 1.356 22 M HN -0.009 nan 8.290 nan 0.000 0.406 23 A N 0.080 122.764 122.820 -0.226 0.000 1.898 23 A HA -0.005 4.315 4.320 0.001 0.000 0.216 23 A C 2.303 179.665 177.584 -0.370 0.000 1.181 23 A CA 1.712 53.439 52.037 -0.517 0.000 0.620 23 A CB -1.151 17.358 19.000 -0.817 0.000 0.819 23 A HN 0.651 nan 8.150 nan 0.000 0.442 24 A N -0.750 121.948 122.820 -0.203 0.000 1.883 24 A HA -0.228 4.093 4.320 0.001 0.000 0.217 24 A C 2.296 179.825 177.584 -0.092 0.000 1.186 24 A CA 1.818 53.790 52.037 -0.109 0.000 0.624 24 A CB -1.393 17.567 19.000 -0.066 0.000 0.822 24 A HN 0.611 nan 8.150 nan 0.000 0.444 25 C N -1.874 117.370 119.300 -0.093 0.000 2.422 25 C HA -0.069 4.391 4.460 0.001 0.000 0.279 25 C C 2.678 177.626 174.990 -0.070 0.000 1.305 25 C CA 1.551 60.526 59.018 -0.072 0.000 1.757 25 C CB -1.086 26.614 27.740 -0.066 0.000 1.962 25 C HN 0.624 nan 8.230 nan 0.000 0.499 26 M N 0.553 120.100 119.600 -0.089 0.000 2.447 26 M HA 0.025 4.506 4.480 0.001 0.000 0.264 26 M C 2.079 178.352 176.300 -0.045 0.000 1.095 26 M CA 1.183 56.446 55.300 -0.061 0.000 1.125 26 M CB -0.655 31.910 32.600 -0.059 0.000 1.389 26 M HN 0.346 nan 8.290 nan 0.000 0.459 27 K N -1.331 119.039 120.400 -0.049 0.000 2.057 27 K HA -0.103 4.217 4.320 0.001 0.000 0.206 27 K C 2.171 178.707 176.600 -0.106 0.000 1.050 27 K CA 1.598 57.872 56.287 -0.021 0.000 0.935 27 K CB -0.248 32.274 32.500 0.038 0.000 0.715 27 K HN 0.200 nan 8.250 nan 0.000 0.439 28 S N -0.020 115.629 115.700 -0.085 0.000 2.382 28 S HA -0.100 4.370 4.470 0.001 0.000 0.228 28 S C 1.814 176.355 174.600 -0.098 0.000 1.027 28 S CA 1.299 59.446 58.200 -0.088 0.000 0.991 28 S CB -0.157 63.008 63.200 -0.058 0.000 0.823 28 S HN 0.239 nan 8.310 nan 0.000 0.469 29 V N 1.037 120.903 119.914 -0.081 0.000 2.307 29 V HA -0.133 3.988 4.120 0.001 0.000 0.245 29 V C 2.571 178.608 176.094 -0.094 0.000 1.045 29 V CA 2.221 64.483 62.300 -0.065 0.000 1.024 29 V CB -1.405 30.395 31.823 -0.038 0.000 0.651 29 V HN 0.497 nan 8.190 nan 0.000 0.449 30 T N -0.054 114.415 114.554 -0.141 0.000 2.720 30 T HA -0.214 4.136 4.350 0.001 0.000 0.268 30 T C 1.642 176.091 174.700 -0.420 0.000 1.037 30 T CA 1.605 63.574 62.100 -0.218 0.000 1.144 30 T CB -0.323 68.390 68.868 -0.258 0.000 0.864 30 T HN 0.600 nan 8.240 nan 0.000 0.444 31 E N 0.813 120.687 120.200 -0.543 0.000 2.515 31 E HA -0.069 4.282 4.350 0.001 0.000 0.201 31 E C 2.123 178.647 176.600 -0.126 0.000 1.071 31 E CA 0.255 56.270 56.400 -0.642 0.000 0.880 31 E CB 0.019 29.464 29.700 -0.425 0.000 0.828 31 E HN 0.366 nan 8.360 nan 0.000 0.540 32 Q N -0.833 118.924 119.800 -0.071 0.000 2.311 32 Q HA -0.026 4.314 4.340 0.001 0.000 0.203 32 Q C 1.687 177.738 176.000 0.085 0.000 0.954 32 Q CA 1.152 56.964 55.803 0.015 0.000 0.885 32 Q CB 0.651 29.387 28.738 -0.003 0.000 0.963 32 Q HN 0.466 nan 8.270 nan 0.000 0.471 33 G N 0.135 109.022 108.800 0.146 0.000 2.475 33 G HA2 -0.280 3.680 3.960 0.001 0.000 0.209 33 G HA3 -0.280 3.680 3.960 0.001 0.000 0.209 33 G C 0.514 175.484 174.900 0.118 0.000 1.127 33 G CA 0.101 45.318 45.100 0.196 0.000 0.681 33 G HN 0.672 nan 8.290 nan 0.000 0.517 34 A N 0.837 123.699 122.820 0.070 0.000 2.577 34 A HA 0.441 4.761 4.320 0.001 0.000 0.233 34 A C 0.524 178.141 177.584 0.055 0.000 1.076 34 A CA 1.349 53.416 52.037 0.050 0.000 0.767 34 A CB 0.044 19.064 19.000 0.034 0.000 1.017 34 A HN 0.857 nan 8.150 nan 0.000 0.511 35 E N 0.226 120.456 120.200 0.051 0.000 2.331 35 E HA 0.390 4.741 4.350 0.001 0.000 0.272 35 E C -0.809 175.831 176.600 0.067 0.000 1.036 35 E CA -0.385 56.053 56.400 0.064 0.000 0.864 35 E CB 0.396 30.135 29.700 0.066 0.000 1.035 35 E HN 0.533 nan 8.360 nan 0.000 0.408 36 L N 3.836 125.116 121.223 0.096 0.000 2.410 36 L HA 0.080 4.420 4.340 0.001 0.000 0.273 36 L C 0.760 177.674 176.870 0.073 0.000 1.144 36 L CA -0.258 54.639 54.840 0.095 0.000 0.863 36 L CB 0.727 42.880 42.059 0.156 0.000 1.140 36 L HN 0.584 nan 8.230 nan 0.000 0.463 37 S N 2.543 118.266 115.700 0.038 0.000 2.608 37 S HA 0.098 4.568 4.470 0.001 0.000 0.261 37 S C 1.097 175.693 174.600 -0.008 0.000 1.314 37 S CA -0.647 57.562 58.200 0.014 0.000 0.992 37 S CB 0.758 63.963 63.200 0.009 0.000 0.935 37 S HN 0.629 nan 8.310 nan 0.000 0.564 38 N N 1.096 119.777 118.700 -0.033 0.000 2.149 38 N HA -0.166 4.575 4.740 0.001 0.000 0.188 38 N C 1.651 177.131 175.510 -0.050 0.000 1.019 38 N CA 1.705 54.713 53.050 -0.070 0.000 0.857 38 N CB -0.582 37.866 38.487 -0.066 0.000 0.997 38 N HN 0.889 nan 8.380 nan 0.000 0.426 39 E N 1.266 121.454 120.200 -0.020 0.000 2.015 39 E HA -0.154 4.196 4.350 0.001 0.000 0.191 39 E C 1.439 178.043 176.600 0.007 0.000 0.991 39 E CA 0.987 57.384 56.400 -0.006 0.000 0.802 39 E CB 0.066 29.766 29.700 -0.000 0.000 0.759 39 E HN 0.382 nan 8.360 nan 0.000 0.447 40 E N 0.334 120.541 120.200 0.013 0.000 2.118 40 E HA -0.229 4.122 4.350 0.001 0.000 0.195 40 E C 2.290 178.921 176.600 0.053 0.000 0.992 40 E CA 0.807 57.224 56.400 0.028 0.000 0.804 40 E CB -0.198 29.519 29.700 0.028 0.000 0.741 40 E HN 0.166 nan 8.360 nan 0.000 0.458 41 R N 0.929 121.454 120.500 0.042 0.000 2.120 41 R HA -0.121 4.219 4.340 0.001 0.000 0.234 41 R C 2.230 178.572 176.300 0.070 0.000 1.123 41 R CA 1.146 57.284 56.100 0.063 0.000 0.975 41 R CB -0.066 30.186 30.300 -0.081 0.000 0.866 41 R HN 0.177 nan 8.270 nan 0.000 0.446 42 N N 0.360 119.077 118.700 0.028 0.000 2.109 42 N HA -0.142 4.598 4.740 0.001 0.000 0.188 42 N C 1.725 177.301 175.510 0.109 0.000 1.034 42 N CA 0.901 53.993 53.050 0.070 0.000 0.846 42 N CB 0.019 38.526 38.487 0.033 0.000 1.010 42 N HN 0.052 nan 8.380 nan 0.000 0.425 43 L N 1.553 122.821 121.223 0.076 0.000 2.103 43 L HA -0.186 4.154 4.340 0.001 0.000 0.215 43 L C 2.447 179.371 176.870 0.091 0.000 1.080 43 L CA 1.135 56.018 54.840 0.071 0.000 0.764 43 L CB -1.317 40.764 42.059 0.038 0.000 0.890 43 L HN 0.304 nan 8.230 nan 0.000 0.435 44 L N -1.429 119.866 121.223 0.120 0.000 1.988 44 L HA -0.150 4.190 4.340 0.001 0.000 0.207 44 L C 2.727 179.746 176.870 0.249 0.000 1.071 44 L CA 2.042 56.981 54.840 0.165 0.000 0.744 44 L CB -1.021 41.164 42.059 0.210 0.000 0.893 44 L HN 0.266 nan 8.230 nan 0.000 0.433 45 S N -1.253 114.625 115.700 0.297 0.000 2.374 45 S HA -0.201 4.269 4.470 0.001 0.000 0.227 45 S C 1.977 176.740 174.600 0.271 0.000 1.037 45 S CA 1.761 60.167 58.200 0.344 0.000 1.024 45 S CB -0.484 62.980 63.200 0.440 0.000 0.861 45 S HN 0.317 nan 8.310 nan 0.000 0.456 46 V N 1.811 121.848 119.914 0.204 0.000 2.270 46 V HA -0.125 3.996 4.120 0.001 0.000 0.245 46 V C 2.852 179.035 176.094 0.149 0.000 1.043 46 V CA 1.843 64.237 62.300 0.156 0.000 1.014 46 V CB -1.372 30.541 31.823 0.149 0.000 0.645 46 V HN 0.625 nan 8.190 nan 0.000 0.447 47 A N -1.201 121.708 122.820 0.149 0.000 1.883 47 A HA -0.255 4.066 4.320 0.001 0.000 0.217 47 A C 2.090 179.701 177.584 0.046 0.000 1.186 47 A CA 2.128 54.232 52.037 0.111 0.000 0.624 47 A CB -0.790 18.180 19.000 -0.050 0.000 0.822 47 A HN 0.573 nan 8.150 nan 0.000 0.444 48 Y N -0.526 119.848 120.300 0.124 0.000 2.263 48 Y HA -0.027 4.524 4.550 0.001 0.000 0.292 48 Y C 2.369 178.380 175.900 0.185 0.000 1.130 48 Y CA 1.552 59.730 58.100 0.130 0.000 1.179 48 Y CB -0.185 38.320 38.460 0.074 0.000 0.998 48 Y HN 0.258 nan 8.280 nan 0.000 0.532 49 K N -0.082 120.517 120.400 0.332 0.000 2.217 49 K HA -0.131 4.189 4.320 0.001 0.000 0.202 49 K C 1.923 178.531 176.600 0.013 0.000 1.051 49 K CA 0.683 57.081 56.287 0.186 0.000 0.952 49 K CB -0.014 32.573 32.500 0.144 0.000 0.736 49 K HN 0.199 nan 8.250 nan 0.000 0.453 50 N N 0.049 118.717 118.700 -0.054 0.000 2.207 50 N HA -0.100 4.640 4.740 0.001 0.000 0.182 50 N C 1.613 177.034 175.510 -0.149 0.000 1.020 50 N CA 0.876 53.767 53.050 -0.265 0.000 0.858 50 N CB 0.226 38.288 38.487 -0.709 0.000 0.991 50 N HN -0.043 nan 8.380 nan 0.000 0.427 51 V N 0.582 120.494 119.914 -0.005 0.000 2.323 51 V HA -0.107 4.013 4.120 0.001 0.000 0.244 51 V C 2.328 178.460 176.094 0.064 0.000 1.041 51 V CA 1.101 63.439 62.300 0.063 0.000 1.025 51 V CB -0.391 31.506 31.823 0.124 0.000 0.656 51 V HN 0.112 nan 8.190 nan 0.000 0.451 52 V N 0.715 120.690 119.914 0.102 0.000 2.809 52 V HA -0.026 4.094 4.120 0.001 0.000 0.256 52 V C 2.303 178.334 176.094 -0.106 0.000 1.080 52 V CA 1.912 64.230 62.300 0.030 0.000 1.102 52 V CB -0.347 31.527 31.823 0.086 0.000 0.705 52 V HN 0.541 nan 8.190 nan 0.000 0.475 53 G N -0.191 108.542 108.800 -0.112 0.000 2.446 53 G HA2 -0.252 3.709 3.960 0.001 0.000 0.217 53 G HA3 -0.252 3.709 3.960 0.001 0.000 0.217 53 G C 1.784 176.624 174.900 -0.100 0.000 1.168 53 G CA 1.007 46.016 45.100 -0.152 0.000 0.771 53 G HN 0.721 nan 8.290 nan 0.000 0.551 54 A N 0.645 123.426 122.820 -0.065 0.000 1.940 54 A HA -0.055 4.265 4.320 0.001 0.000 0.219 54 A C 2.499 180.073 177.584 -0.016 0.000 1.176 54 A CA 2.070 54.087 52.037 -0.033 0.000 0.631 54 A CB -0.328 18.665 19.000 -0.012 0.000 0.814 54 A HN 0.296 nan 8.150 nan 0.000 0.446 55 R N -0.508 119.982 120.500 -0.016 0.000 2.073 55 R HA 0.054 4.395 4.340 0.001 0.000 0.229 55 R C 2.326 178.647 176.300 0.035 0.000 1.120 55 R CA 1.447 57.551 56.100 0.007 0.000 0.967 55 R CB -0.378 29.926 30.300 0.006 0.000 0.862 55 R HN 0.565 nan 8.270 nan 0.000 0.436 56 R N -0.542 119.936 120.500 -0.037 0.000 2.096 56 R HA -0.069 4.271 4.340 0.001 0.000 0.235 56 R C 2.353 178.708 176.300 0.092 0.000 1.127 56 R CA 1.628 57.713 56.100 -0.025 0.000 0.968 56 R CB -0.418 29.760 30.300 -0.204 0.000 0.861 56 R HN 0.198 nan 8.270 nan 0.000 0.440 57 S N 0.233 115.949 115.700 0.027 0.000 2.355 57 S HA -0.112 4.358 4.470 0.001 0.000 0.222 57 S C 1.971 176.602 174.600 0.053 0.000 1.031 57 S CA 1.654 59.876 58.200 0.037 0.000 0.993 57 S CB -0.078 63.121 63.200 -0.001 0.000 0.859 57 S HN 0.226 nan 8.310 nan 0.000 0.453 58 S N 0.126 115.850 115.700 0.039 0.000 2.399 58 S HA -0.082 4.388 4.470 0.001 0.000 0.231 58 S C 1.175 175.777 174.600 0.003 0.000 1.022 58 S CA 1.195 59.397 58.200 0.003 0.000 0.983 58 S CB -0.552 62.630 63.200 -0.030 0.000 0.803 58 S HN 0.789 nan 8.310 nan 0.000 0.480 59 W N 2.664 123.909 121.300 -0.091 0.000 2.354 59 W HA -0.101 4.560 4.660 0.000 0.000 0.315 59 W C 2.336 178.825 176.519 -0.049 0.000 1.206 59 W CA 1.292 58.588 57.345 -0.081 0.000 1.290 59 W CB -0.315 29.106 29.460 -0.064 0.000 1.152 59 W HN 0.098 nan 8.180 nan 0.000 0.489 60 R N -0.262 120.350 120.500 0.188 0.000 2.097 60 R HA -0.220 4.121 4.340 0.001 0.000 0.236 60 R C 2.040 178.248 176.300 -0.153 0.000 1.135 60 R CA 2.331 58.438 56.100 0.011 0.000 0.934 60 R CB -1.358 29.038 30.300 0.161 0.000 0.846 60 R HN 0.150 nan 8.270 nan 0.000 0.431 61 V N 0.721 120.590 119.914 -0.074 0.000 2.250 61 V HA -0.287 3.834 4.120 0.001 0.000 0.250 61 V C 2.369 178.389 176.094 -0.122 0.000 1.060 61 V CA 2.113 64.369 62.300 -0.073 0.000 1.030 61 V CB -0.414 31.390 31.823 -0.032 0.000 0.643 61 V HN 0.186 nan 8.190 nan 0.000 0.445 62 V N -0.999 118.810 119.914 -0.175 0.000 2.453 62 V HA -0.174 3.946 4.120 0.001 0.000 0.247 62 V C 2.522 178.446 176.094 -0.284 0.000 1.048 62 V CA 2.018 64.211 62.300 -0.177 0.000 1.049 62 V CB -0.420 31.293 31.823 -0.183 0.000 0.672 62 V HN 0.588 nan 8.190 nan 0.000 0.457 63 S N -0.736 114.645 115.700 -0.531 0.000 2.447 63 S HA -0.163 4.307 4.470 0.001 0.000 0.233 63 S C 2.234 176.623 174.600 -0.352 0.000 1.006 63 S CA 1.674 59.493 58.200 -0.636 0.000 0.957 63 S CB -0.218 62.156 63.200 -1.378 0.000 0.773 63 S HN 0.604 nan 8.310 nan 0.000 0.507 64 S N 0.950 116.496 115.700 -0.256 0.000 2.325 64 S HA 0.110 4.581 4.470 0.001 0.000 0.214 64 S C 1.758 176.299 174.600 -0.098 0.000 1.031 64 S CA 0.900 59.017 58.200 -0.139 0.000 0.972 64 S CB -0.616 62.527 63.200 -0.094 0.000 0.908 64 S HN 0.633 nan 8.310 nan 0.000 0.453 65 I N 1.509 122.028 120.570 -0.084 0.000 2.800 65 I HA -0.146 4.024 4.170 0.001 0.000 0.266 65 I C 2.220 178.305 176.117 -0.052 0.000 1.249 65 I CA 1.478 62.746 61.300 -0.053 0.000 1.458 65 I CB -0.226 37.753 38.000 -0.034 0.000 1.093 65 I HN 0.577 nan 8.210 nan 0.000 0.466 66 E N 0.485 120.637 120.200 -0.079 0.000 2.028 66 E HA -0.271 4.079 4.350 0.001 0.000 0.190 66 E C 2.037 178.607 176.600 -0.050 0.000 0.984 66 E CA 1.221 57.581 56.400 -0.067 0.000 0.800 66 E CB -0.100 29.538 29.700 -0.103 0.000 0.758 66 E HN 0.644 nan 8.360 nan 0.000 0.448 67 Q N 0.678 120.443 119.800 -0.058 0.000 2.016 67 Q HA -0.121 4.220 4.340 0.001 0.000 0.200 67 Q C 2.072 178.055 176.000 -0.027 0.000 0.978 67 Q CA 1.431 57.211 55.803 -0.038 0.000 0.833 67 Q CB -0.199 28.516 28.738 -0.038 0.000 0.895 67 Q HN 0.131 nan 8.270 nan 0.000 0.427 68 K N 1.053 121.435 120.400 -0.030 0.000 2.520 68 K HA -0.077 4.244 4.320 0.001 0.000 0.197 68 K C 1.026 177.616 176.600 -0.017 0.000 1.043 68 K CA 1.100 57.374 56.287 -0.021 0.000 0.944 68 K CB -0.312 32.175 32.500 -0.022 0.000 0.770 68 K HN 0.375 nan 8.250 nan 0.000 0.480 73 E N 1.105 121.303 120.200 -0.003 0.000 2.014 73 E HA -0.057 4.293 4.350 0.001 0.000 0.190 73 E C 1.849 178.448 176.600 -0.002 0.000 0.980 73 E CA 1.571 57.970 56.400 -0.002 0.000 0.807 73 E CB -0.072 29.628 29.700 -0.000 0.000 0.770 73 E HN 0.683 nan 8.360 nan 0.000 0.451 74 K N 0.814 121.212 120.400 -0.004 0.000 2.218 74 K HA -0.217 4.103 4.320 0.001 0.000 0.205 74 K C 1.946 178.541 176.600 -0.008 0.000 1.046 74 K CA 1.383 57.667 56.287 -0.005 0.000 0.933 74 K CB -0.016 32.480 32.500 -0.006 0.000 0.728 74 K HN -0.074 nan 8.250 nan 0.000 0.454 75 K N 0.281 120.676 120.400 -0.008 0.000 2.366 75 K HA -0.120 4.200 4.320 0.001 0.000 0.198 75 K C 1.971 178.565 176.600 -0.009 0.000 1.044 75 K CA 0.847 57.127 56.287 -0.010 0.000 0.973 75 K CB 0.199 32.693 32.500 -0.010 0.000 0.767 75 K HN 0.205 nan 8.250 nan 0.000 0.475 76 Q N -0.582 119.214 119.800 -0.006 0.000 2.349 76 Q HA -0.011 4.329 4.340 0.001 0.000 0.209 76 Q C 1.822 177.823 176.000 0.001 0.000 0.920 76 Q CA 0.138 55.938 55.803 -0.005 0.000 0.901 76 Q CB 0.407 29.142 28.738 -0.006 0.000 1.021 76 Q HN 0.185 nan 8.270 nan 0.000 0.519 77 Q N 0.179 119.980 119.800 0.003 0.000 2.226 77 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 77 Q C 1.892 177.900 176.000 0.013 0.000 0.975 77 Q CA 0.920 56.728 55.803 0.009 0.000 0.866 77 Q CB -0.035 28.707 28.738 0.007 0.000 0.915 77 Q HN 0.447 nan 8.270 nan 0.000 0.440 78 M N -0.468 119.133 119.600 0.003 0.000 2.086 78 M HA -0.143 4.337 4.480 0.001 0.000 0.261 78 M C 1.834 178.146 176.300 0.020 0.000 1.067 78 M CA 1.726 57.022 55.300 -0.006 0.000 1.116 78 M CB -0.380 32.205 32.600 -0.025 0.000 1.348 78 M HN 0.126 nan 8.290 nan 0.000 0.407 79 A N -0.178 122.658 122.820 0.026 0.000 1.970 79 A HA -0.140 4.181 4.320 0.001 0.000 0.216 79 A C 2.229 179.845 177.584 0.054 0.000 1.170 79 A CA 1.267 53.336 52.037 0.054 0.000 0.645 79 A CB -0.659 18.350 19.000 0.015 0.000 0.816 79 A HN 0.573 nan 8.150 nan 0.000 0.447 80 R N 0.404 120.922 120.500 0.031 0.000 2.070 80 R HA -0.170 4.170 4.340 0.001 0.000 0.233 80 R C 1.815 178.150 176.300 0.057 0.000 1.137 80 R CA 1.939 58.055 56.100 0.027 0.000 0.945 80 R CB -0.390 29.924 30.300 0.022 0.000 0.845 80 R HN 0.657 nan 8.270 nan 0.000 0.430 81 E N -0.647 119.597 120.200 0.072 0.000 2.204 81 E HA -0.228 4.123 4.350 0.001 0.000 0.195 81 E C 1.759 178.454 176.600 0.158 0.000 0.990 81 E CA 0.985 57.441 56.400 0.093 0.000 0.821 81 E CB -0.233 29.511 29.700 0.073 0.000 0.750 81 E HN 0.395 nan 8.360 nan 0.000 0.477 82 Y N 1.684 121.985 120.300 0.001 0.000 2.314 82 Y HA -0.068 4.483 4.550 0.001 0.000 0.293 82 Y C 2.199 178.105 175.900 0.009 0.000 1.129 82 Y CA 0.976 59.078 58.100 0.003 0.000 1.201 82 Y CB 0.059 38.511 38.460 -0.012 0.000 0.999 82 Y HN -0.172 nan 8.280 nan 0.000 0.541 83 R N 1.019 121.524 120.500 0.008 0.000 2.193 83 R HA -0.078 4.263 4.340 0.001 0.000 0.213 83 R C 1.296 177.634 176.300 0.065 0.000 1.055 83 R CA 1.374 57.421 56.100 -0.088 0.000 0.995 83 R CB -0.122 30.071 30.300 -0.179 0.000 0.893 83 R HN 0.510 nan 8.270 nan 0.000 0.459 84 E N 0.071 120.320 120.200 0.083 0.000 2.250 84 E HA -0.094 4.256 4.350 0.001 0.000 0.192 84 E C 1.776 178.430 176.600 0.090 0.000 0.986 84 E CA 0.436 56.901 56.400 0.107 0.000 0.849 84 E CB 0.078 29.832 29.700 0.090 0.000 0.797 84 E HN 0.250 nan 8.360 nan 0.000 0.482 85 K N 1.450 121.897 120.400 0.077 0.000 2.062 85 K HA -0.087 4.233 4.320 0.001 0.000 0.205 85 K C 2.038 178.659 176.600 0.034 0.000 1.051 85 K CA 0.861 57.191 56.287 0.072 0.000 0.941 85 K CB 0.065 32.643 32.500 0.130 0.000 0.719 85 K HN 0.041 nan 8.250 nan 0.000 0.440 86 I N 1.032 121.590 120.570 -0.020 0.000 2.233 86 I HA -0.210 3.961 4.170 0.001 0.000 0.243 86 I C 2.531 178.698 176.117 0.084 0.000 1.093 86 I CA 1.160 62.454 61.300 -0.011 0.000 1.380 86 I CB -0.304 37.648 38.000 -0.080 0.000 1.067 86 I HN 0.364 nan 8.210 nan 0.000 0.413 87 E N 0.895 121.195 120.200 0.166 0.000 2.070 87 E HA -0.303 4.048 4.350 0.001 0.000 0.197 87 E C 2.113 178.744 176.600 0.052 0.000 1.004 87 E CA 2.565 59.050 56.400 0.141 0.000 0.805 87 E CB 0.000 29.829 29.700 0.214 0.000 0.744 87 E HN 0.582 nan 8.360 nan 0.000 0.451 88 T N -1.977 112.612 114.554 0.057 0.000 2.904 88 T HA -0.108 4.243 4.350 0.001 0.000 0.267 88 T C 1.808 176.527 174.700 0.031 0.000 1.059 88 T CA 1.221 63.344 62.100 0.038 0.000 1.137 88 T CB -0.195 68.698 68.868 0.043 0.000 0.879 88 T HN 0.216 nan 8.240 nan 0.000 0.467 89 E N 0.565 120.786 120.200 0.036 0.000 2.077 89 E HA -0.061 4.289 4.350 0.001 0.000 0.193 89 E C 2.093 178.712 176.600 0.031 0.000 0.989 89 E CA 0.996 57.416 56.400 0.035 0.000 0.800 89 E CB -0.235 29.485 29.700 0.033 0.000 0.746 89 E HN 0.572 nan 8.360 nan 0.000 0.452 90 L N 0.416 121.651 121.223 0.020 0.000 2.109 90 L HA -0.110 4.230 4.340 0.001 0.000 0.207 90 L C 2.637 179.509 176.870 0.003 0.000 1.086 90 L CA 1.038 55.880 54.840 0.003 0.000 0.760 90 L CB -0.117 41.918 42.059 -0.041 0.000 0.910 90 L HN 0.039 nan 8.230 nan 0.000 0.437 91 R N -0.260 120.236 120.500 -0.005 0.000 2.148 91 R HA -0.170 4.170 4.340 0.001 0.000 0.227 91 R C 1.752 178.048 176.300 -0.008 0.000 1.103 91 R CA 1.588 57.683 56.100 -0.009 0.000 0.983 91 R CB -0.104 30.193 30.300 -0.006 0.000 0.874 91 R HN 0.467 nan 8.270 nan 0.000 0.451 92 D N 0.448 120.851 120.400 0.005 0.000 2.097 92 D HA -0.141 4.499 4.640 0.001 0.000 0.197 92 D C 1.941 178.237 176.300 -0.006 0.000 0.984 92 D CA 0.981 54.983 54.000 0.003 0.000 0.826 92 D CB -0.052 40.761 40.800 0.021 0.000 0.973 92 D HN 0.141 nan 8.370 nan 0.000 0.460 93 I N 1.146 121.732 120.570 0.025 0.000 2.151 93 I HA -0.278 3.893 4.170 0.001 0.000 0.243 93 I C 2.703 178.767 176.117 -0.089 0.000 1.080 93 I CA 0.792 62.113 61.300 0.036 0.000 1.339 93 I CB -1.598 36.478 38.000 0.126 0.000 1.039 93 I HN 0.108 nan 8.210 nan 0.000 0.409 94 C N 0.971 120.262 119.300 -0.015 0.000 2.413 94 C HA -0.182 4.279 4.460 0.001 0.000 0.276 94 C C 2.637 177.502 174.990 -0.207 0.000 1.248 94 C CA 1.237 60.236 59.018 -0.033 0.000 1.742 94 C CB -1.785 25.983 27.740 0.046 0.000 2.017 94 C HN 0.578 nan 8.230 nan 0.000 0.481 95 N N 0.563 119.168 118.700 -0.158 0.000 2.244 95 N HA -0.118 4.623 4.740 0.001 0.000 0.183 95 N C 1.176 176.567 175.510 -0.198 0.000 1.016 95 N CA 1.012 53.959 53.050 -0.172 0.000 0.866 95 N CB -0.114 38.315 38.487 -0.096 0.000 0.980 95 N HN 0.558 nan 8.380 nan 0.000 0.430 96 D N 0.404 120.678 120.400 -0.209 0.000 2.103 96 D HA -0.073 4.567 4.640 0.001 0.000 0.199 96 D C 2.131 178.194 176.300 -0.394 0.000 0.978 96 D CA 0.811 54.678 54.000 -0.222 0.000 0.829 96 D CB -0.247 40.472 40.800 -0.136 0.000 0.981 96 D HN 0.021 nan 8.370 nan 0.000 0.464 97 V N 1.393 120.901 119.914 -0.678 0.000 2.261 97 V HA -0.218 3.902 4.120 0.001 0.000 0.246 97 V C 2.559 178.322 176.094 -0.551 0.000 1.047 97 V CA 1.043 62.826 62.300 -0.861 0.000 1.015 97 V CB -0.428 30.568 31.823 -1.379 0.000 0.642 97 V HN 0.133 nan 8.190 nan 0.000 0.446 98 L N 0.289 121.216 121.223 -0.494 0.000 2.079 98 L HA -0.155 4.186 4.340 0.001 0.000 0.210 98 L C 2.708 179.419 176.870 -0.266 0.000 1.081 98 L CA 2.246 56.836 54.840 -0.418 0.000 0.752 98 L CB -1.205 40.520 42.059 -0.557 0.000 0.896 98 L HN 0.448 nan 8.230 nan 0.000 0.433 99 S N -1.279 114.297 115.700 -0.207 0.000 2.357 99 S HA -0.128 4.342 4.470 0.001 0.000 0.221 99 S C 1.985 176.578 174.600 -0.013 0.000 1.031 99 S CA 0.712 58.859 58.200 -0.087 0.000 0.982 99 S CB -0.238 62.930 63.200 -0.053 0.000 0.853 99 S HN 0.268 nan 8.310 nan 0.000 0.458 100 L N 1.407 122.581 121.223 -0.082 0.000 2.187 100 L HA 0.092 4.432 4.340 0.001 0.000 0.213 100 L C 2.040 178.890 176.870 -0.032 0.000 1.100 100 L CA 1.378 56.187 54.840 -0.052 0.000 0.765 100 L CB -0.524 41.425 42.059 -0.184 0.000 0.904 100 L HN 0.388 nan 8.230 nan 0.000 0.437 101 L N -1.577 119.577 121.223 -0.115 0.000 2.071 101 L HA -0.109 4.231 4.340 0.001 0.000 0.201 101 L C 2.319 179.142 176.870 -0.078 0.000 1.076 101 L CA 0.970 55.735 54.840 -0.126 0.000 0.755 101 L CB -0.431 41.545 42.059 -0.139 0.000 0.915 101 L HN 0.193 nan 8.230 nan 0.000 0.445 102 E N -0.116 120.047 120.200 -0.062 0.000 2.204 102 E HA -0.155 4.195 4.350 0.001 0.000 0.194 102 E C 1.908 178.473 176.600 -0.058 0.000 0.989 102 E CA 0.652 57.025 56.400 -0.045 0.000 0.824 102 E CB 0.191 29.872 29.700 -0.031 0.000 0.756 102 E HN 0.267 nan 8.360 nan 0.000 0.477 103 K N -0.440 119.937 120.400 -0.038 0.000 2.242 103 K HA 0.081 4.401 4.320 0.001 0.000 0.200 103 K C 1.370 177.761 176.600 -0.347 0.000 1.050 103 K CA 0.775 56.959 56.287 -0.172 0.000 0.981 103 K CB 0.244 32.659 32.500 -0.142 0.000 0.795 103 K HN 0.098 nan 8.250 nan 0.000 0.477 104 F N -0.358 119.522 119.950 -0.117 0.000 2.495 104 F HA 0.083 4.611 4.527 0.001 0.000 0.271 104 F C 1.866 177.552 175.800 -0.190 0.000 0.889 104 F CA -0.360 57.565 58.000 -0.125 0.000 1.129 104 F CB -0.799 38.134 39.000 -0.111 0.000 1.169 104 F HN -0.290 nan 8.300 nan 0.000 0.781 105 L N 1.145 122.317 121.223 -0.086 0.000 1.941 105 L HA -0.241 4.099 4.340 0.001 0.000 0.224 105 L C 2.360 178.985 176.870 -0.409 0.000 1.081 105 L CA 1.850 56.383 54.840 -0.512 0.000 0.784 105 L CB -1.380 40.110 42.059 -0.949 0.000 0.894 105 L HN 0.138 nan 8.230 nan 0.000 0.436 106 I N -0.457 119.969 120.570 -0.239 0.000 2.091 106 I HA -0.281 3.889 4.170 0.001 0.000 0.239 106 I C -0.250 175.865 176.117 -0.004 0.000 1.061 106 I CA 1.584 62.864 61.300 -0.033 0.000 1.317 106 I CB -1.695 36.310 38.000 0.008 0.000 1.031 106 I HN 0.261 nan 8.210 nan 0.000 0.401 107 P HA -0.126 nan 4.420 nan 0.000 0.228 107 P C 0.138 177.428 177.300 -0.017 0.000 1.151 107 P CA 1.256 64.338 63.100 -0.030 0.000 0.770 107 P CB -0.130 31.530 31.700 -0.066 0.000 0.786 108 N N -0.165 118.525 118.700 -0.016 0.000 2.844 108 N HA 0.488 5.229 4.740 0.001 0.000 0.268 108 N C -1.576 173.966 175.510 0.052 0.000 1.574 108 N CA -0.430 52.625 53.050 0.009 0.000 0.838 108 N CB 0.138 38.626 38.487 0.003 0.000 1.177 108 N HN -0.187 nan 8.380 nan 0.000 0.495 109 A N 0.741 123.615 122.820 0.090 0.000 2.509 109 A HA 0.450 4.770 4.320 0.001 0.000 0.282 109 A C 0.374 178.024 177.584 0.110 0.000 1.054 109 A CA -0.584 51.549 52.037 0.160 0.000 0.820 109 A CB 0.521 19.713 19.000 0.320 0.000 1.333 109 A HN 0.317 nan 8.150 nan 0.000 0.409 110 S N 1.289 117.038 115.700 0.081 0.000 2.325 110 S HA -0.058 4.413 4.470 0.001 0.000 0.213 110 S C 0.753 175.382 174.600 0.049 0.000 1.031 110 S CA 0.638 58.870 58.200 0.053 0.000 0.984 110 S CB -0.303 62.920 63.200 0.038 0.000 0.939 110 S HN 0.809 nan 8.310 nan 0.000 0.438 111 Q N 1.446 121.270 119.800 0.041 0.000 2.478 111 Q HA 0.044 4.385 4.340 0.001 0.000 0.323 111 Q C 1.196 177.215 176.000 0.032 0.000 1.087 111 Q CA 0.389 56.206 55.803 0.023 0.000 1.056 111 Q CB -0.178 28.563 28.738 0.005 0.000 1.018 111 Q HN 0.456 nan 8.270 nan 0.000 0.387 112 A N 4.101 126.932 122.820 0.018 0.000 1.978 112 A HA -0.277 4.044 4.320 0.001 0.000 0.220 112 A C 1.827 179.429 177.584 0.029 0.000 1.170 112 A CA 1.846 53.897 52.037 0.023 0.000 0.636 112 A CB -0.242 18.759 19.000 0.002 0.000 0.810 112 A HN 0.817 nan 8.150 nan 0.000 0.448 113 E N -0.465 119.737 120.200 0.004 0.000 2.418 113 E HA -0.027 4.323 4.350 0.001 0.000 0.197 113 E C 1.600 178.234 176.600 0.055 0.000 1.026 113 E CA 1.412 57.822 56.400 0.017 0.000 0.862 113 E CB -0.284 29.398 29.700 -0.031 0.000 0.799 113 E HN 0.396 nan 8.360 nan 0.000 0.518 114 S N 0.460 116.176 115.700 0.026 0.000 2.404 114 S HA 0.053 4.524 4.470 0.001 0.000 0.223 114 S C 1.571 176.257 174.600 0.143 0.000 1.040 114 S CA 0.529 58.716 58.200 -0.022 0.000 0.957 114 S CB -0.015 63.198 63.200 0.022 0.000 0.826 114 S HN 0.199 nan 8.310 nan 0.000 0.491 115 K N 0.781 121.279 120.400 0.164 0.000 2.280 115 K HA 0.028 4.348 4.320 0.001 0.000 0.202 115 K C 1.798 178.497 176.600 0.164 0.000 1.047 115 K CA 0.784 57.182 56.287 0.185 0.000 0.942 115 K CB -0.114 32.456 32.500 0.118 0.000 0.739 115 K HN 0.190 nan 8.250 nan 0.000 0.457 116 V N 0.062 120.064 119.914 0.146 0.000 3.125 116 V HA -0.051 4.069 4.120 0.001 0.000 0.249 116 V C 1.503 177.686 176.094 0.149 0.000 1.113 116 V CA 0.476 62.859 62.300 0.138 0.000 1.106 116 V CB -0.158 31.739 31.823 0.123 0.000 0.768 116 V HN 0.207 nan 8.190 nan 0.000 0.468 117 F N 0.424 120.374 119.950 -0.000 0.000 2.074 117 F HA -0.112 4.415 4.527 0.001 0.000 0.293 117 F C 2.098 177.891 175.800 -0.012 0.000 1.116 117 F CA 2.164 60.131 58.000 -0.055 0.000 1.212 117 F CB -0.495 38.376 39.000 -0.216 0.000 0.998 117 F HN 0.268 nan 8.300 nan 0.000 0.471 118 Y N 0.030 120.527 120.300 0.328 0.000 2.224 118 Y HA -0.187 4.364 4.550 0.001 0.000 0.289 118 Y C 2.267 178.172 175.900 0.010 0.000 1.146 118 Y CA 1.237 59.440 58.100 0.171 0.000 1.182 118 Y CB -1.142 37.436 38.460 0.196 0.000 0.983 118 Y HN 0.136 nan 8.280 nan 0.000 0.524 119 L N 0.527 121.858 121.223 0.180 0.000 2.201 119 L HA -0.143 4.198 4.340 0.001 0.000 0.212 119 L C 2.358 179.214 176.870 -0.023 0.000 1.105 119 L CA 1.599 56.477 54.840 0.064 0.000 0.775 119 L CB -0.726 41.377 42.059 0.075 0.000 0.913 119 L HN 0.164 nan 8.230 nan 0.000 0.440 120 K N -0.962 119.427 120.400 -0.018 0.000 2.025 120 K HA -0.174 4.147 4.320 0.001 0.000 0.207 120 K C 2.069 178.610 176.600 -0.097 0.000 1.049 120 K CA 1.500 57.780 56.287 -0.011 0.000 0.933 120 K CB -0.149 32.324 32.500 -0.044 0.000 0.714 120 K HN 0.224 nan 8.250 nan 0.000 0.438 121 M N 1.120 120.644 119.600 -0.126 0.000 2.082 121 M HA -0.218 4.262 4.480 0.001 0.000 0.258 121 M C 2.446 178.738 176.300 -0.013 0.000 1.069 121 M CA 1.902 57.194 55.300 -0.014 0.000 1.102 121 M CB -0.353 32.279 32.600 0.053 0.000 1.336 121 M HN 0.176 nan 8.290 nan 0.000 0.404 122 K N 0.199 120.554 120.400 -0.076 0.000 2.074 122 K HA -0.172 4.148 4.320 0.001 0.000 0.209 122 K C 1.922 178.372 176.600 -0.249 0.000 1.048 122 K CA 1.761 57.978 56.287 -0.116 0.000 0.926 122 K CB -0.385 32.077 32.500 -0.063 0.000 0.713 122 K HN 0.426 nan 8.250 nan 0.000 0.444 123 G N 0.446 108.914 108.800 -0.554 0.000 2.408 123 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 123 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 123 G C 0.804 174.967 174.900 -1.228 0.000 1.150 123 G CA 1.123 45.424 45.100 -1.332 0.000 0.776 123 G HN 0.366 nan 8.290 nan 0.000 0.542 124 D N -0.199 119.780 120.400 -0.702 0.000 2.077 124 D HA -0.099 4.542 4.640 0.001 0.000 0.193 124 D C 2.098 177.785 176.300 -1.021 0.000 0.989 124 D CA 1.005 54.617 54.000 -0.646 0.000 0.831 124 D CB -0.291 40.235 40.800 -0.456 0.000 0.979 124 D HN 0.379 nan 8.370 nan 0.000 0.449 125 Y N -0.846 119.088 120.300 -0.610 0.000 2.274 125 Y HA -0.188 4.363 4.550 0.001 0.000 0.290 125 Y C 1.977 177.681 175.900 -0.327 0.000 1.145 125 Y CA 0.901 58.760 58.100 -0.402 0.000 1.203 125 Y CB -0.339 37.977 38.460 -0.240 0.000 0.984 125 Y HN 0.118 nan 8.280 nan 0.000 0.533 126 Y N -0.179 119.968 120.300 -0.255 0.000 2.373 126 Y HA -0.145 4.405 4.550 0.001 0.000 0.293 126 Y C 2.588 178.346 175.900 -0.236 0.000 1.129 126 Y CA 1.060 59.023 58.100 -0.229 0.000 1.226 126 Y CB -0.335 37.947 38.460 -0.295 0.000 1.000 126 Y HN 0.028 nan 8.280 nan 0.000 0.549 127 R N -1.131 119.246 120.500 -0.205 0.000 2.090 127 R HA -0.167 4.173 4.340 0.001 0.000 0.228 127 R C 1.589 177.855 176.300 -0.057 0.000 1.110 127 R CA 1.416 57.440 56.100 -0.128 0.000 0.973 127 R CB -0.408 29.800 30.300 -0.153 0.000 0.869 127 R HN 0.232 nan 8.270 nan 0.000 0.440 128 Y N 0.237 120.489 120.300 -0.080 0.000 2.293 128 Y HA -0.114 4.436 4.550 0.001 0.000 0.291 128 Y C 1.882 177.695 175.900 -0.146 0.000 1.137 128 Y CA 0.383 58.400 58.100 -0.139 0.000 1.202 128 Y CB -0.466 37.879 38.460 -0.190 0.000 0.990 128 Y HN 0.095 nan 8.280 nan 0.000 0.537 129 L N -0.463 120.792 121.223 0.055 0.000 2.376 129 L HA 0.042 4.382 4.340 0.001 0.000 0.219 129 L C 2.170 179.039 176.870 -0.001 0.000 1.133 129 L CA 1.338 56.187 54.840 0.014 0.000 0.816 129 L CB -0.806 41.277 42.059 0.040 0.000 0.933 129 L HN 0.138 nan 8.230 nan 0.000 0.449 130 A N -1.560 121.269 122.820 0.014 0.000 1.984 130 A HA -0.029 4.291 4.320 0.001 0.000 0.214 130 A C 2.089 179.659 177.584 -0.024 0.000 1.173 130 A CA 0.562 52.610 52.037 0.018 0.000 0.673 130 A CB -0.202 18.838 19.000 0.067 0.000 0.830 130 A HN 0.441 nan 8.150 nan 0.000 0.453 131 E N 0.116 120.280 120.200 -0.061 0.000 2.017 131 E HA -0.166 4.185 4.350 0.001 0.000 0.193 131 E C 2.029 178.436 176.600 -0.321 0.000 0.997 131 E CA 1.935 58.246 56.400 -0.147 0.000 0.804 131 E CB -0.389 29.205 29.700 -0.177 0.000 0.757 131 E HN 0.585 nan 8.360 nan 0.000 0.448 132 V N -0.634 118.978 119.914 -0.502 0.000 3.041 132 V HA 0.169 4.290 4.120 0.001 0.000 0.260 132 V C 1.005 177.000 176.094 -0.165 0.000 1.105 132 V CA 0.391 62.338 62.300 -0.588 0.000 1.125 132 V CB -0.864 30.531 31.823 -0.712 0.000 0.730 132 V HN 0.123 nan 8.190 nan 0.000 0.479 133 A N 0.660 123.418 122.820 -0.103 0.000 2.531 133 A HA 0.670 4.991 4.320 0.001 0.000 0.236 133 A C 0.378 177.972 177.584 0.016 0.000 1.062 133 A CA 0.624 52.648 52.037 -0.021 0.000 0.760 133 A CB -0.227 18.770 19.000 -0.005 0.000 0.995 133 A HN 1.591 nan 8.150 nan 0.000 0.501 134 A N 1.288 124.129 122.820 0.034 0.000 2.527 134 A HA 0.957 5.278 4.320 0.001 0.000 0.293 134 A C 0.560 178.166 177.584 0.036 0.000 1.117 134 A CA 0.296 52.361 52.037 0.048 0.000 0.723 134 A CB 0.799 19.843 19.000 0.073 0.000 1.313 134 A HN 2.903 nan 8.150 nan 0.000 0.411 135 G N 0.254 109.074 108.800 0.033 0.000 2.527 135 G HA2 -0.150 3.810 3.960 0.001 0.000 0.227 135 G HA3 -0.150 3.810 3.960 0.001 0.000 0.227 135 G C 0.122 175.033 174.900 0.019 0.000 1.291 135 G CA 0.526 45.641 45.100 0.025 0.000 0.904 135 G HN 0.744 nan 8.290 nan 0.000 0.577 136 D N 0.765 121.174 120.400 0.015 0.000 2.149 136 D HA 0.005 4.645 4.640 0.001 0.000 0.206 136 D C 2.001 178.307 176.300 0.009 0.000 0.967 136 D CA 1.708 55.715 54.000 0.011 0.000 0.848 136 D CB -0.569 40.237 40.800 0.009 0.000 0.998 136 D HN 0.631 nan 8.370 nan 0.000 0.474 137 D N 1.411 121.817 120.400 0.011 0.000 2.362 137 D HA -0.186 4.454 4.640 0.001 0.000 0.215 137 D C 1.681 177.986 176.300 0.009 0.000 0.978 137 D CA 0.644 54.650 54.000 0.010 0.000 0.921 137 D CB -0.116 40.693 40.800 0.015 0.000 0.895 137 D HN 0.017 nan 8.370 nan 0.000 0.494 138 K N 1.496 121.903 120.400 0.011 0.000 1.971 138 K HA -0.255 4.065 4.320 0.001 0.000 0.221 138 K C 1.931 178.536 176.600 0.008 0.000 1.050 138 K CA 1.715 58.009 56.287 0.012 0.000 0.967 138 K CB -0.536 31.973 32.500 0.015 0.000 0.733 138 K HN 0.216 nan 8.250 nan 0.000 0.445 139 K N -0.431 119.972 120.400 0.005 0.000 2.207 139 K HA -0.188 4.132 4.320 0.001 0.000 0.208 139 K C 1.944 178.539 176.600 -0.008 0.000 1.046 139 K CA 1.962 58.251 56.287 0.003 0.000 0.929 139 K CB -0.496 32.005 32.500 0.002 0.000 0.720 139 K HN 0.402 nan 8.250 nan 0.000 0.463 140 G N 0.574 109.363 108.800 -0.018 0.000 2.403 140 G HA2 -0.133 3.827 3.960 0.001 0.000 0.216 140 G HA3 -0.133 3.827 3.960 0.001 0.000 0.216 140 G C 1.412 176.258 174.900 -0.089 0.000 1.154 140 G CA 0.666 45.739 45.100 -0.044 0.000 0.784 140 G HN 0.294 nan 8.290 nan 0.000 0.538 141 I N 0.483 121.017 120.570 -0.060 0.000 2.716 141 I HA -0.035 4.135 4.170 0.001 0.000 0.259 141 I C 2.482 178.534 176.117 -0.107 0.000 1.172 141 I CA 0.115 61.362 61.300 -0.089 0.000 1.478 141 I CB 0.069 38.089 38.000 0.034 0.000 1.104 141 I HN -0.030 nan 8.210 nan 0.000 0.439 142 V N 0.866 120.770 119.914 -0.017 0.000 2.626 142 V HA -0.273 3.847 4.120 0.001 0.000 0.252 142 V C 2.049 178.179 176.094 0.061 0.000 1.067 142 V CA 2.070 64.422 62.300 0.087 0.000 1.081 142 V CB -0.549 31.337 31.823 0.106 0.000 0.686 142 V HN 0.410 nan 8.190 nan 0.000 0.468 143 D N -0.807 119.564 120.400 -0.047 0.000 2.137 143 D HA -0.126 4.515 4.640 0.001 0.000 0.202 143 D C 2.297 178.456 176.300 -0.236 0.000 0.970 143 D CA 0.744 54.697 54.000 -0.078 0.000 0.837 143 D CB -0.018 40.742 40.800 -0.067 0.000 0.981 143 D HN 0.241 nan 8.370 nan 0.000 0.475 144 Q N -0.016 119.540 119.800 -0.406 0.000 2.181 144 Q HA -0.132 4.208 4.340 0.001 0.000 0.205 144 Q C 2.055 177.640 176.000 -0.691 0.000 0.980 144 Q CA 0.914 56.303 55.803 -0.690 0.000 0.862 144 Q CB -0.304 27.601 28.738 -1.389 0.000 0.905 144 Q HN 0.235 nan 8.270 nan 0.000 0.429 145 S N 0.243 115.570 115.700 -0.621 0.000 2.336 145 S HA -0.169 4.302 4.470 0.001 0.000 0.216 145 S C 1.915 175.963 174.600 -0.919 0.000 1.032 145 S CA 1.214 58.947 58.200 -0.778 0.000 0.973 145 S CB -0.038 62.701 63.200 -0.769 0.000 0.888 145 S HN 0.385 nan 8.310 nan 0.000 0.455 146 Q N 0.393 119.712 119.800 -0.802 0.000 2.062 146 Q HA -0.262 4.079 4.340 0.001 0.000 0.209 146 Q C 2.312 178.147 176.000 -0.275 0.000 0.996 146 Q CA 2.265 57.775 55.803 -0.489 0.000 0.859 146 Q CB -0.262 28.529 28.738 0.088 0.000 0.920 146 Q HN 0.661 nan 8.270 nan 0.000 0.415 147 Q N -0.653 119.019 119.800 -0.213 0.000 2.050 147 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 147 Q C 2.109 178.012 176.000 -0.161 0.000 0.980 147 Q CA 1.391 57.118 55.803 -0.125 0.000 0.840 147 Q CB -0.232 28.433 28.738 -0.122 0.000 0.898 147 Q HN 0.517 nan 8.270 nan 0.000 0.424 148 A N 0.051 122.699 122.820 -0.287 0.000 1.933 148 A HA -0.203 4.117 4.320 0.001 0.000 0.218 148 A C 1.712 179.140 177.584 -0.261 0.000 1.175 148 A CA 1.300 53.179 52.037 -0.263 0.000 0.628 148 A CB -0.704 18.099 19.000 -0.327 0.000 0.814 148 A HN 0.350 nan 8.150 nan 0.000 0.444 149 Y N -0.551 119.445 120.300 -0.506 0.000 2.163 149 Y HA -0.167 4.384 4.550 0.001 0.000 0.288 149 Y C 2.712 178.377 175.900 -0.391 0.000 1.136 149 Y CA 1.595 59.242 58.100 -0.754 0.000 1.147 149 Y CB -0.866 36.522 38.460 -1.787 0.000 0.987 149 Y HN 0.443 nan 8.280 nan 0.000 0.509 150 Q N 0.695 120.491 119.800 -0.006 0.000 2.050 150 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 150 Q C 2.162 178.332 176.000 0.283 0.000 0.980 150 Q CA 2.075 58.119 55.803 0.403 0.000 0.840 150 Q CB -0.412 28.541 28.738 0.358 0.000 0.898 150 Q HN 0.536 nan 8.270 nan 0.000 0.424 151 E N -1.344 118.934 120.200 0.130 0.000 2.267 151 E HA -0.204 4.147 4.350 0.001 0.000 0.197 151 E C 1.333 178.000 176.600 0.113 0.000 0.998 151 E CA 0.984 57.441 56.400 0.095 0.000 0.830 151 E CB -0.077 29.645 29.700 0.036 0.000 0.751 151 E HN 0.470 nan 8.360 nan 0.000 0.491 152 A N 0.124 123.030 122.820 0.143 0.000 1.956 152 A HA -0.013 4.308 4.320 0.001 0.000 0.212 152 A C 1.760 179.490 177.584 0.245 0.000 1.188 152 A CA 0.198 52.331 52.037 0.161 0.000 0.675 152 A CB -0.522 18.564 19.000 0.143 0.000 0.845 152 A HN 0.399 nan 8.150 nan 0.000 0.455 153 F N 1.494 121.562 119.950 0.195 0.000 2.069 153 F HA -0.154 4.374 4.527 0.001 0.000 0.298 153 F C 2.070 177.969 175.800 0.165 0.000 1.113 153 F CA 2.216 60.362 58.000 0.244 0.000 1.214 153 F CB -0.508 38.748 39.000 0.426 0.000 0.978 153 F HN 0.355 nan 8.300 nan 0.000 0.474 154 E N 0.141 120.377 120.200 0.061 0.000 2.160 154 E HA -0.211 4.140 4.350 0.001 0.000 0.195 154 E C 2.381 178.931 176.600 -0.083 0.000 0.991 154 E CA 1.478 57.822 56.400 -0.094 0.000 0.810 154 E CB -0.242 29.482 29.700 0.041 0.000 0.742 154 E HN 0.501 nan 8.360 nan 0.000 0.466 155 I N 0.738 121.304 120.570 -0.006 0.000 2.286 155 I HA -0.229 3.941 4.170 0.001 0.000 0.245 155 I C 2.610 178.710 176.117 -0.028 0.000 1.104 155 I CA 1.122 62.420 61.300 -0.002 0.000 1.397 155 I CB -0.224 37.799 38.000 0.038 0.000 1.072 155 I HN 0.133 nan 8.210 nan 0.000 0.417 156 S N 0.459 116.145 115.700 -0.023 0.000 2.395 156 S HA -0.177 4.294 4.470 0.001 0.000 0.225 156 S C 1.890 176.428 174.600 -0.103 0.000 1.027 156 S CA 0.526 58.712 58.200 -0.024 0.000 0.965 156 S CB -0.357 62.882 63.200 0.065 0.000 0.812 156 S HN 0.326 nan 8.310 nan 0.000 0.482 157 K N 1.655 121.900 120.400 -0.257 0.000 2.632 157 K HA 0.082 4.402 4.320 0.001 0.000 0.196 157 K C -0.060 176.425 176.600 -0.191 0.000 1.023 157 K CA 0.396 56.472 56.287 -0.351 0.000 1.098 157 K CB -0.107 31.923 32.500 -0.783 0.000 0.862 157 K HN 0.404 nan 8.250 nan 0.000 0.504 158 K N -0.519 119.809 120.400 -0.119 0.000 2.744 158 K HA 0.111 4.431 4.320 0.001 0.000 0.165 158 K C -0.287 176.282 176.600 -0.052 0.000 1.171 158 K CA -0.106 56.137 56.287 -0.074 0.000 1.150 158 K CB 0.900 33.362 32.500 -0.063 0.000 0.862 158 K HN -0.033 nan 8.250 nan 0.000 0.460 159 E N 0.018 120.185 120.200 -0.054 0.000 2.566 159 E HA 0.226 4.576 4.350 0.001 0.000 0.193 159 E C -0.417 176.142 176.600 -0.067 0.000 0.945 159 E CA 0.438 56.808 56.400 -0.050 0.000 1.449 159 E CB 0.975 30.650 29.700 -0.042 0.000 1.654 159 E HN 0.166 nan 8.360 nan 0.000 0.844 160 M N 1.656 121.220 119.600 -0.061 0.000 2.386 160 M HA 0.258 4.739 4.480 0.001 0.000 0.293 160 M C -0.561 175.736 176.300 -0.004 0.000 1.120 160 M CA -0.767 54.489 55.300 -0.074 0.000 0.909 160 M CB 2.678 35.207 32.600 -0.117 0.000 1.661 160 M HN -0.156 nan 8.290 nan 0.000 0.452 161 Q N 1.619 121.431 119.800 0.020 0.000 2.315 161 Q HA 0.156 4.497 4.340 0.001 0.000 0.289 161 Q C -2.146 173.908 176.000 0.091 0.000 1.044 161 Q CA -1.145 54.689 55.803 0.051 0.000 0.920 161 Q CB 0.152 28.927 28.738 0.061 0.000 1.214 161 Q HN 0.321 nan 8.270 nan 0.000 0.392 162 P HA -0.164 nan 4.420 nan 0.000 0.231 162 P C 0.906 178.266 177.300 0.100 0.000 1.154 162 P CA 1.596 64.750 63.100 0.089 0.000 0.762 162 P CB 0.054 31.791 31.700 0.061 0.000 0.790 163 T N -5.428 109.188 114.554 0.102 0.000 3.037 163 T HA -0.020 4.331 4.350 0.001 0.000 0.251 163 T C 0.695 175.462 174.700 0.112 0.000 1.079 163 T CA -0.159 61.998 62.100 0.094 0.000 1.067 163 T CB -0.906 68.009 68.868 0.078 0.000 0.948 163 T HN 0.053 nan 8.240 nan 0.000 0.496 164 H N 4.088 123.191 119.070 0.055 0.000 3.004 164 H HA 0.210 4.766 4.556 0.001 0.000 0.316 164 H C -1.121 174.247 175.328 0.066 0.000 1.014 164 H CA -1.277 54.805 56.048 0.057 0.000 1.454 164 H CB 1.139 30.934 29.762 0.055 0.000 1.472 164 H HN 0.035 nan 8.280 nan 0.000 0.571 165 P HA -0.261 nan 4.420 nan 0.000 0.213 165 P C 1.598 178.886 177.300 -0.021 0.000 1.170 165 P CA 1.622 64.627 63.100 -0.159 0.000 0.902 165 P CB 0.355 31.927 31.700 -0.213 0.000 0.789 166 I N -0.248 120.328 120.570 0.010 0.000 2.145 166 I HA -0.275 3.896 4.170 0.001 0.000 0.244 166 I C 3.095 179.354 176.117 0.237 0.000 1.075 166 I CA 1.814 63.249 61.300 0.225 0.000 1.332 166 I CB -0.582 37.660 38.000 0.403 0.000 1.033 166 I HN -0.050 nan 8.210 nan 0.000 0.410 167 R N 1.127 121.810 120.500 0.305 0.000 2.115 167 R HA -0.123 4.217 4.340 0.001 0.000 0.230 167 R C 2.310 178.735 176.300 0.208 0.000 1.111 167 R CA 1.053 57.299 56.100 0.244 0.000 0.976 167 R CB -0.071 30.363 30.300 0.224 0.000 0.870 167 R HN 0.344 nan 8.270 nan 0.000 0.445 168 L N -0.373 120.946 121.223 0.160 0.000 2.027 168 L HA -0.055 4.286 4.340 0.001 0.000 0.206 168 L C 2.538 179.463 176.870 0.091 0.000 1.074 168 L CA 1.463 56.375 54.840 0.120 0.000 0.745 168 L CB -0.637 41.472 42.059 0.082 0.000 0.898 168 L HN 0.419 nan 8.230 nan 0.000 0.433 169 G N -0.089 108.758 108.800 0.078 0.000 2.422 169 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 169 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 169 G C 1.550 176.485 174.900 0.059 0.000 1.146 169 G CA 0.682 45.812 45.100 0.051 0.000 0.769 169 G HN 0.222 nan 8.290 nan 0.000 0.547 170 L N 1.477 122.765 121.223 0.108 0.000 2.042 170 L HA 0.119 4.459 4.340 0.001 0.000 0.210 170 L C 2.970 179.916 176.870 0.126 0.000 1.076 170 L CA 2.210 57.127 54.840 0.128 0.000 0.749 170 L CB -0.798 41.396 42.059 0.225 0.000 0.893 170 L HN 0.225 nan 8.230 nan 0.000 0.432 171 A N -0.731 122.181 122.820 0.154 0.000 1.898 171 A HA -0.161 4.159 4.320 0.001 0.000 0.216 171 A C 2.224 179.823 177.584 0.026 0.000 1.181 171 A CA 1.744 53.831 52.037 0.083 0.000 0.620 171 A CB -0.973 18.097 19.000 0.117 0.000 0.819 171 A HN 0.491 nan 8.150 nan 0.000 0.442 172 L N 0.758 121.991 121.223 0.016 0.000 1.955 172 L HA -0.216 4.125 4.340 0.001 0.000 0.213 172 L C 1.928 178.789 176.870 -0.014 0.000 1.072 172 L CA 2.602 57.426 54.840 -0.027 0.000 0.755 172 L CB -1.028 41.009 42.059 -0.036 0.000 0.888 172 L HN 0.511 nan 8.230 nan 0.000 0.432 173 N N -1.625 117.055 118.700 -0.034 0.000 2.166 173 N HA -0.232 4.509 4.740 0.001 0.000 0.186 173 N C 1.820 177.204 175.510 -0.210 0.000 1.019 173 N CA 1.145 54.148 53.050 -0.077 0.000 0.856 173 N CB -0.266 38.173 38.487 -0.079 0.000 0.993 173 N HN 0.264 nan 8.380 nan 0.000 0.426 174 F N 2.425 122.054 119.950 -0.535 0.000 2.075 174 F HA -0.190 4.337 4.527 0.001 0.000 0.297 174 F C 2.734 178.483 175.800 -0.085 0.000 1.113 174 F CA 1.397 59.020 58.000 -0.628 0.000 1.218 174 F CB -1.045 37.671 39.000 -0.473 0.000 0.984 174 F HN 0.007 nan 8.300 nan 0.000 0.472 175 S N -0.232 115.607 115.700 0.233 0.000 2.374 175 S HA -0.194 4.276 4.470 0.001 0.000 0.227 175 S C 2.152 177.061 174.600 0.514 0.000 1.037 175 S CA 1.641 60.039 58.200 0.329 0.000 1.024 175 S CB -1.406 61.915 63.200 0.202 0.000 0.861 175 S HN 0.178 nan 8.310 nan 0.000 0.456 176 V N 1.342 121.494 119.914 0.397 0.000 2.515 176 V HA -0.071 4.049 4.120 0.001 0.000 0.250 176 V C 2.098 178.409 176.094 0.361 0.000 1.058 176 V CA 1.780 64.348 62.300 0.446 0.000 1.064 176 V CB -1.223 30.770 31.823 0.282 0.000 0.675 176 V HN 0.564 nan 8.190 nan 0.000 0.461 177 F N 0.533 120.582 119.950 0.166 0.000 2.102 177 F HA -0.197 4.330 4.527 0.001 0.000 0.298 177 F C 2.206 178.075 175.800 0.115 0.000 1.105 177 F CA 1.577 59.643 58.000 0.110 0.000 1.239 177 F CB -0.560 38.466 39.000 0.044 0.000 0.991 177 F HN 0.168 nan 8.300 nan 0.000 0.474 178 Y N -1.116 119.126 120.300 -0.095 0.000 2.200 178 Y HA -0.196 4.354 4.550 0.001 0.000 0.290 178 Y C 2.408 178.167 175.900 -0.235 0.000 1.137 178 Y CA 2.014 59.958 58.100 -0.261 0.000 1.163 178 Y CB -1.285 37.133 38.460 -0.071 0.000 0.988 178 Y HN 0.233 nan 8.280 nan 0.000 0.518 179 Y N 0.632 120.881 120.300 -0.085 0.000 2.084 179 Y HA -0.214 4.336 4.550 0.001 0.000 0.279 179 Y C 2.391 178.157 175.900 -0.223 0.000 1.119 179 Y CA 2.088 59.992 58.100 -0.326 0.000 1.101 179 Y CB -0.420 37.643 38.460 -0.662 0.000 0.989 179 Y HN 0.085 nan 8.280 nan 0.000 0.484 180 E N -0.425 119.821 120.200 0.078 0.000 2.015 180 E HA -0.188 4.163 4.350 0.001 0.000 0.191 180 E C 2.098 178.653 176.600 -0.074 0.000 0.991 180 E CA 1.386 57.802 56.400 0.027 0.000 0.802 180 E CB -0.124 29.673 29.700 0.162 0.000 0.759 180 E HN 0.341 nan 8.360 nan 0.000 0.447 181 I N 0.632 121.143 120.570 -0.098 0.000 2.094 181 I HA -0.186 3.984 4.170 0.001 0.000 0.234 181 I C 1.996 177.959 176.117 -0.256 0.000 1.063 181 I CA 0.899 62.108 61.300 -0.151 0.000 1.328 181 I CB -0.920 37.001 38.000 -0.131 0.000 1.058 181 I HN 0.153 nan 8.210 nan 0.000 0.400 182 L N 1.924 122.858 121.223 -0.483 0.000 2.777 182 L HA 0.177 4.517 4.340 0.001 0.000 0.244 182 L C 0.773 177.512 176.870 -0.218 0.000 1.235 182 L CA 0.398 55.025 54.840 -0.355 0.000 1.062 182 L CB -1.930 39.830 42.059 -0.498 0.000 1.340 182 L HN 0.266 nan 8.230 nan 0.000 0.439 183 N N -0.110 118.453 118.700 -0.228 0.000 2.692 183 N HA -0.262 4.478 4.740 0.001 0.000 0.261 183 N C 0.118 175.476 175.510 -0.252 0.000 0.962 183 N CA 0.837 53.733 53.050 -0.257 0.000 0.844 183 N CB -0.275 38.098 38.487 -0.191 0.000 0.942 183 N HN 0.416 nan 8.380 nan 0.000 0.563 184 S N 0.259 115.818 115.700 -0.235 0.000 2.497 184 S HA 0.256 4.726 4.470 0.001 0.000 0.176 184 S C -1.205 173.247 174.600 -0.247 0.000 1.445 184 S CA -1.660 56.427 58.200 -0.189 0.000 1.092 184 S CB 0.773 63.924 63.200 -0.081 0.000 1.216 184 S HN 0.186 nan 8.310 nan 0.000 0.486 185 P HA -0.142 nan 4.420 nan 0.000 0.224 185 P C 0.521 177.738 177.300 -0.137 0.000 1.142 185 P CA 1.008 63.914 63.100 -0.323 0.000 0.778 185 P CB 0.341 31.820 31.700 -0.369 0.000 0.764 186 E N 1.363 121.476 120.200 -0.143 0.000 2.004 186 E HA -0.097 4.254 4.350 0.001 0.000 0.193 186 E C 2.018 178.538 176.600 -0.133 0.000 0.985 186 E CA 1.189 57.523 56.400 -0.110 0.000 0.832 186 E CB -0.836 28.794 29.700 -0.116 0.000 0.787 186 E HN 0.233 nan 8.360 nan 0.000 0.466 187 K N 1.082 121.336 120.400 -0.243 0.000 2.286 187 K HA -0.149 4.171 4.320 0.001 0.000 0.203 187 K C 2.111 178.523 176.600 -0.313 0.000 1.045 187 K CA 0.983 57.023 56.287 -0.413 0.000 0.935 187 K CB -0.360 31.639 32.500 -0.836 0.000 0.737 187 K HN 0.136 nan 8.250 nan 0.000 0.460 188 A N 1.552 124.294 122.820 -0.129 0.000 1.869 188 A HA -0.253 4.068 4.320 0.001 0.000 0.218 188 A C 2.427 180.245 177.584 0.390 0.000 1.203 188 A CA 2.005 54.114 52.037 0.121 0.000 0.638 188 A CB -1.097 17.859 19.000 -0.072 0.000 0.831 188 A HN 0.543 nan 8.150 nan 0.000 0.450 189 C N -0.945 118.540 119.300 0.307 0.000 2.495 189 C HA 0.128 4.588 4.460 0.001 0.000 0.275 189 C C 2.984 178.030 174.990 0.095 0.000 1.392 189 C CA 0.271 59.456 59.018 0.278 0.000 1.766 189 C CB -1.213 26.673 27.740 0.243 0.000 1.933 189 C HN 0.581 nan 8.230 nan 0.000 0.519 190 S N 2.041 117.748 115.700 0.011 0.000 2.389 190 S HA -0.242 4.229 4.470 0.001 0.000 0.229 190 S C 1.728 176.298 174.600 -0.050 0.000 1.048 190 S CA 2.063 60.233 58.200 -0.050 0.000 1.117 190 S CB -0.546 62.568 63.200 -0.144 0.000 1.020 190 S HN 0.563 nan 8.310 nan 0.000 0.430 191 L N 1.342 122.497 121.223 -0.114 0.000 2.313 191 L HA 0.248 4.588 4.340 0.001 0.000 0.214 191 L C 2.202 179.048 176.870 -0.039 0.000 1.119 191 L CA 1.262 56.022 54.840 -0.133 0.000 0.809 191 L CB -1.188 40.645 42.059 -0.376 0.000 0.933 191 L HN 0.238 nan 8.230 nan 0.000 0.449 192 A N 0.023 122.840 122.820 -0.006 0.000 1.841 192 A HA -0.263 4.057 4.320 0.001 0.000 0.216 192 A C 2.308 179.928 177.584 0.059 0.000 1.199 192 A CA 2.203 54.233 52.037 -0.012 0.000 0.621 192 A CB -0.523 18.439 19.000 -0.065 0.000 0.835 192 A HN 0.466 nan 8.150 nan 0.000 0.445 193 K N -1.049 119.404 120.400 0.088 0.000 1.991 193 K HA -0.118 4.202 4.320 0.001 0.000 0.212 193 K C 2.188 178.893 176.600 0.176 0.000 1.049 193 K CA 1.850 58.250 56.287 0.188 0.000 0.932 193 K CB -0.813 31.768 32.500 0.135 0.000 0.717 193 K HN 0.488 nan 8.250 nan 0.000 0.441 194 T N 1.375 115.990 114.554 0.101 0.000 2.564 194 T HA -0.297 4.054 4.350 0.001 0.000 0.264 194 T C 2.014 176.779 174.700 0.109 0.000 1.100 194 T CA 2.094 64.246 62.100 0.087 0.000 1.171 194 T CB -0.546 68.372 68.868 0.084 0.000 0.863 194 T HN 0.448 nan 8.240 nan 0.000 0.430 195 A N 0.336 123.241 122.820 0.140 0.000 2.019 195 A HA 0.013 4.333 4.320 0.001 0.000 0.219 195 A C 1.991 179.677 177.584 0.170 0.000 1.164 195 A CA 1.387 53.523 52.037 0.165 0.000 0.644 195 A CB -0.766 18.338 19.000 0.175 0.000 0.805 195 A HN 0.515 nan 8.150 nan 0.000 0.449 196 F N 1.247 121.207 119.950 0.017 0.000 2.118 196 F HA -0.047 4.481 4.527 0.001 0.000 0.293 196 F C 1.657 177.463 175.800 0.010 0.000 1.102 196 F CA 1.627 59.627 58.000 0.001 0.000 1.247 196 F CB -0.386 38.598 39.000 -0.026 0.000 1.017 196 F HN 0.210 nan 8.300 nan 0.000 0.475 197 D N 0.514 120.738 120.400 -0.293 0.000 2.144 197 D HA -0.173 4.467 4.640 0.001 0.000 0.199 197 D C 2.094 178.263 176.300 -0.218 0.000 0.984 197 D CA 1.535 55.306 54.000 -0.383 0.000 0.834 197 D CB -0.442 40.261 40.800 -0.161 0.000 0.955 197 D HN 0.517 nan 8.370 nan 0.000 0.465 198 E N 0.418 120.565 120.200 -0.088 0.000 2.150 198 E HA -0.076 4.275 4.350 0.001 0.000 0.193 198 E C 2.000 178.578 176.600 -0.037 0.000 0.985 198 E CA 0.756 57.134 56.400 -0.036 0.000 0.814 198 E CB 0.051 29.765 29.700 0.023 0.000 0.752 198 E HN 0.190 nan 8.360 nan 0.000 0.466 199 A N 0.892 123.687 122.820 -0.043 0.000 1.970 199 A HA -0.076 4.245 4.320 0.001 0.000 0.216 199 A C 2.081 179.629 177.584 -0.060 0.000 1.170 199 A CA 0.583 52.614 52.037 -0.010 0.000 0.645 199 A CB -0.327 18.706 19.000 0.056 0.000 0.816 199 A HN 0.111 nan 8.150 nan 0.000 0.447 200 I N -0.086 120.374 120.570 -0.184 0.000 2.315 200 I HA -0.253 3.917 4.170 0.001 0.000 0.248 200 I C 2.959 179.014 176.117 -0.103 0.000 1.117 200 I CA 0.878 62.065 61.300 -0.189 0.000 1.404 200 I CB -0.450 37.333 38.000 -0.363 0.000 1.071 200 I HN 0.339 nan 8.210 nan 0.000 0.419 201 A N 0.981 123.744 122.820 -0.096 0.000 1.903 201 A HA -0.250 4.070 4.320 0.001 0.000 0.219 201 A C 1.906 179.473 177.584 -0.029 0.000 1.191 201 A CA 2.124 54.127 52.037 -0.056 0.000 0.638 201 A CB -0.533 18.440 19.000 -0.046 0.000 0.823 201 A HN 0.428 nan 8.150 nan 0.000 0.451 202 E N -0.577 119.614 120.200 -0.015 0.000 2.444 202 E HA 0.298 4.648 4.350 0.001 0.000 0.191 202 E C 1.281 177.890 176.600 0.015 0.000 1.041 202 E CA -0.278 56.124 56.400 0.004 0.000 0.883 202 E CB -0.014 29.695 29.700 0.015 0.000 1.024 202 E HN 0.578 nan 8.360 nan 0.000 0.470 203 L N 1.593 122.821 121.223 0.008 0.000 2.081 203 L HA -0.223 4.117 4.340 0.001 0.000 0.212 203 L C 1.379 178.272 176.870 0.038 0.000 1.080 203 L CA 1.697 56.556 54.840 0.031 0.000 0.754 203 L CB -0.081 41.990 42.059 0.020 0.000 0.893 203 L HN 0.309 nan 8.230 nan 0.000 0.433 204 D N -2.309 118.101 120.400 0.015 0.000 2.371 204 D HA -0.090 4.550 4.640 0.001 0.000 0.234 204 D C 1.187 177.490 176.300 0.005 0.000 1.049 204 D CA 0.654 54.657 54.000 0.005 0.000 0.907 204 D CB -0.054 40.743 40.800 -0.005 0.000 0.891 204 D HN 0.296 nan 8.370 nan 0.000 0.531 205 T N 0.787 115.353 114.554 0.020 0.000 3.244 205 T HA 0.230 4.581 4.350 0.001 0.000 0.186 205 T C 0.908 175.630 174.700 0.036 0.000 0.768 205 T CA -0.028 62.085 62.100 0.023 0.000 2.211 205 T CB -0.192 68.695 68.868 0.030 0.000 2.114 205 T HN 0.165 nan 8.240 nan 0.000 0.420 210 S N 1.018 116.771 115.700 0.089 0.000 2.387 210 S HA -0.217 4.254 4.470 0.001 0.000 0.230 210 S C 1.433 176.079 174.600 0.077 0.000 1.035 210 S CA 1.726 59.956 58.200 0.050 0.000 1.014 210 S CB -0.744 62.485 63.200 0.048 0.000 0.836 210 S HN 0.422 nan 8.310 nan 0.000 0.466 211 Y N 2.767 123.067 120.300 0.001 0.000 2.031 211 Y HA -0.459 4.091 4.550 0.001 0.000 0.169 211 Y C 1.938 177.840 175.900 0.003 0.000 1.168 211 Y CA 2.303 60.405 58.100 0.004 0.000 0.813 211 Y CB -1.037 37.426 38.460 0.005 0.000 0.648 211 Y HN 0.054 nan 8.280 nan 0.000 0.607 212 K N 0.347 120.422 120.400 -0.541 0.000 1.969 212 K HA -0.216 4.104 4.320 0.001 0.000 0.223 212 K C 1.896 178.323 176.600 -0.288 0.000 1.048 212 K CA 1.874 57.814 56.287 -0.579 0.000 0.983 212 K CB -1.274 31.034 32.500 -0.320 0.000 0.738 212 K HN 0.616 nan 8.250 nan 0.000 0.446 213 D N 0.603 120.907 120.400 -0.161 0.000 2.191 213 D HA -0.148 4.493 4.640 0.001 0.000 0.195 213 D C 1.925 178.174 176.300 -0.086 0.000 1.003 213 D CA 1.281 55.219 54.000 -0.104 0.000 0.867 213 D CB 0.035 40.786 40.800 -0.082 0.000 0.926 213 D HN 0.153 nan 8.370 nan 0.000 0.450 214 S N 0.126 115.781 115.700 -0.075 0.000 2.353 214 S HA -0.181 4.289 4.470 0.001 0.000 0.222 214 S C 2.323 176.913 174.600 -0.017 0.000 1.035 214 S CA 2.136 60.321 58.200 -0.024 0.000 1.025 214 S CB -0.574 62.636 63.200 0.016 0.000 0.902 214 S HN 0.540 nan 8.310 nan 0.000 0.440 215 T N 1.710 116.227 114.554 -0.061 0.000 2.708 215 T HA 0.005 4.356 4.350 0.001 0.000 0.266 215 T C 1.826 176.490 174.700 -0.061 0.000 1.037 215 T CA 1.083 63.156 62.100 -0.045 0.000 1.146 215 T CB -0.915 67.889 68.868 -0.106 0.000 0.865 215 T HN 0.265 nan 8.240 nan 0.000 0.435 216 L N 0.484 121.646 121.223 -0.100 0.000 1.997 216 L HA -0.109 4.231 4.340 0.001 0.000 0.216 216 L C 2.876 179.704 176.870 -0.070 0.000 1.074 216 L CA 1.784 56.572 54.840 -0.087 0.000 0.763 216 L CB -0.745 41.261 42.059 -0.089 0.000 0.890 216 L HN 0.289 nan 8.230 nan 0.000 0.434 217 I N -0.817 119.721 120.570 -0.054 0.000 2.163 217 I HA -0.324 3.847 4.170 0.001 0.000 0.240 217 I C 2.650 178.731 176.117 -0.060 0.000 1.081 217 I CA 1.472 62.743 61.300 -0.047 0.000 1.353 217 I CB -0.298 37.691 38.000 -0.019 0.000 1.054 217 I HN 0.240 nan 8.210 nan 0.000 0.407 218 M N -0.107 119.486 119.600 -0.011 0.000 2.195 218 M HA -0.305 4.175 4.480 0.001 0.000 0.260 218 M C 2.352 178.550 176.300 -0.170 0.000 1.066 218 M CA 1.859 57.163 55.300 0.006 0.000 1.089 218 M CB -0.502 32.224 32.600 0.211 0.000 1.377 218 M HN 0.285 nan 8.290 nan 0.000 0.411 219 Q N 0.485 120.213 119.800 -0.120 0.000 2.020 219 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 219 Q C 2.062 177.941 176.000 -0.201 0.000 0.982 219 Q CA 1.387 57.099 55.803 -0.152 0.000 0.838 219 Q CB -0.075 28.603 28.738 -0.099 0.000 0.899 219 Q HN 0.514 nan 8.270 nan 0.000 0.423 220 L N 0.218 121.340 121.223 -0.169 0.000 2.046 220 L HA -0.235 4.105 4.340 0.001 0.000 0.208 220 L C 2.364 179.068 176.870 -0.277 0.000 1.077 220 L CA 0.902 55.628 54.840 -0.190 0.000 0.747 220 L CB -0.431 41.546 42.059 -0.137 0.000 0.896 220 L HN 0.335 nan 8.230 nan 0.000 0.432 221 L N -0.428 120.631 121.223 -0.273 0.000 2.043 221 L HA -0.281 4.060 4.340 0.001 0.000 0.212 221 L C 2.881 179.452 176.870 -0.498 0.000 1.075 221 L CA 1.520 56.151 54.840 -0.347 0.000 0.752 221 L CB -0.393 41.514 42.059 -0.254 0.000 0.891 221 L HN 0.283 nan 8.230 nan 0.000 0.432 222 R N -0.219 119.954 120.500 -0.546 0.000 2.075 222 R HA -0.135 4.206 4.340 0.001 0.000 0.226 222 R C 1.881 177.941 176.300 -0.401 0.000 1.114 222 R CA 1.427 57.190 56.100 -0.561 0.000 0.972 222 R CB -0.120 29.824 30.300 -0.593 0.000 0.869 222 R HN 0.322 nan 8.270 nan 0.000 0.437 223 D N 0.707 120.908 120.400 -0.332 0.000 2.158 223 D HA -0.200 4.440 4.640 0.001 0.000 0.197 223 D C 1.414 177.498 176.300 -0.359 0.000 0.995 223 D CA 1.025 54.864 54.000 -0.269 0.000 0.846 223 D CB -0.369 40.306 40.800 -0.209 0.000 0.941 223 D HN 0.302 nan 8.370 nan 0.000 0.456 224 N N 0.764 119.147 118.700 -0.528 0.000 2.039 224 N HA -0.093 4.647 4.740 0.001 0.000 0.193 224 N C 2.272 177.145 175.510 -1.062 0.000 1.044 224 N CA 0.515 53.004 53.050 -0.935 0.000 0.847 224 N CB -0.526 37.244 38.487 -1.195 0.000 1.030 224 N HN 0.214 nan 8.380 nan 0.000 0.422 225 L N 0.956 121.723 121.223 -0.759 0.000 2.021 225 L HA -0.244 4.096 4.340 0.001 0.000 0.215 225 L C 2.362 179.141 176.870 -0.151 0.000 1.074 225 L CA 1.352 55.972 54.840 -0.368 0.000 0.760 225 L CB -0.987 40.909 42.059 -0.272 0.000 0.889 225 L HN 0.213 nan 8.230 nan 0.000 0.433 226 T N 0.080 114.520 114.554 -0.190 0.000 2.545 226 T HA -0.203 4.148 4.350 0.001 0.000 0.261 226 T C 1.516 176.201 174.700 -0.026 0.000 1.097 226 T CA 1.290 63.334 62.100 -0.092 0.000 1.189 226 T CB -0.375 68.427 68.868 -0.111 0.000 0.863 226 T HN 0.054 nan 8.240 nan 0.000 0.405 227 L N -0.098 121.094 121.223 -0.051 0.000 2.749 227 L HA 0.040 4.380 4.340 0.001 0.000 0.245 227 L C 0.565 177.545 176.870 0.184 0.000 1.156 227 L CA 0.609 55.471 54.840 0.035 0.000 0.890 227 L CB -0.773 41.289 42.059 0.006 0.000 1.036 227 L HN 0.383 nan 8.230 nan 0.000 0.441 228 W N -0.564 120.648 121.300 -0.147 0.000 2.937 228 W HA 0.353 5.014 4.660 0.001 0.000 0.435 228 W C 0.104 176.599 176.519 -0.040 0.000 0.912 228 W CA -0.574 56.659 57.345 -0.187 0.000 2.209 228 W CB 0.018 29.289 29.460 -0.314 0.000 1.144 228 W HN -0.156 nan 8.180 nan 0.000 0.762 229 T N 0.597 115.250 114.554 0.165 0.000 3.422 229 T HA 0.592 4.942 4.350 0.001 0.000 0.327 229 T C -0.065 174.679 174.700 0.073 0.000 0.840 229 T CA 0.044 62.208 62.100 0.108 0.000 1.126 229 T CB 0.376 69.296 68.868 0.088 0.000 1.008 229 T HN -0.044 nan 8.240 nan 0.000 0.485 230 S N 0.000 115.740 115.700 0.067 0.000 2.498 230 S HA 0.000 4.470 4.470 0.001 0.000 0.327 230 S CA 0.000 nan 58.200 nan 0.000 1.107 230 S CB 0.000 nan 63.200 nan 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517