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 1m9y_1_G DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVAAAP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.284 177.300 -0.027 0.000 1.155 1 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 1 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 2 I N 0.923 121.500 120.570 0.012 0.000 2.404 2 I HA 0.625 4.795 4.170 0.000 0.000 0.293 2 I C -0.234 175.875 176.117 -0.013 0.000 0.992 2 I CA -1.089 60.226 61.300 0.025 0.000 1.149 2 I CB 1.562 39.593 38.000 0.052 0.000 1.315 2 I HN 0.335 nan 8.210 nan 0.000 0.446 3 V N 3.648 123.549 119.914 -0.021 0.000 2.841 3 V HA 0.579 4.699 4.120 0.000 0.000 0.310 3 V C -0.262 175.822 176.094 -0.017 0.000 1.090 3 V CA -0.955 61.328 62.300 -0.027 0.000 0.930 3 V CB 1.580 33.377 31.823 -0.043 0.000 1.014 3 V HN 0.783 nan 8.190 nan 0.000 0.425 4 Q N 2.382 122.173 119.800 -0.015 0.000 2.540 4 Q HA 0.172 4.513 4.340 0.000 0.000 0.256 4 Q C -0.166 175.827 176.000 -0.013 0.000 1.084 4 Q CA 0.528 56.325 55.803 -0.011 0.000 0.956 4 Q CB 0.765 29.497 28.738 -0.011 0.000 1.303 4 Q HN 1.075 nan 8.270 nan 0.000 0.509 5 N N -0.074 118.620 118.700 -0.010 0.000 3.184 5 N HA 0.159 4.899 4.740 0.000 0.000 0.353 5 N C 0.191 175.695 175.510 -0.010 0.000 1.441 5 N CA -0.396 52.647 53.050 -0.011 0.000 0.723 5 N CB -0.162 38.318 38.487 -0.011 0.000 1.547 5 N HN 0.431 nan 8.380 nan 0.000 0.624 6 L N -1.124 120.093 121.223 -0.010 0.000 2.179 6 L HA 0.192 4.532 4.340 0.000 0.000 0.208 6 L C 2.047 178.913 176.870 -0.008 0.000 1.096 6 L CA 1.192 56.027 54.840 -0.009 0.000 0.779 6 L CB -0.793 41.261 42.059 -0.009 0.000 0.922 6 L HN 0.501 nan 8.230 nan 0.000 0.443 7 Q N -0.102 119.693 119.800 -0.008 0.000 2.378 7 Q HA 0.184 4.524 4.340 0.000 0.000 0.205 7 Q C 1.753 177.749 176.000 -0.007 0.000 0.954 7 Q CA 1.031 56.830 55.803 -0.007 0.000 0.901 7 Q CB 0.109 28.843 28.738 -0.007 0.000 0.981 7 Q HN 0.487 nan 8.270 nan 0.000 0.483 8 G N -0.084 108.711 108.800 -0.008 0.000 2.232 8 G HA2 -0.286 3.674 3.960 0.000 0.000 0.226 8 G HA3 -0.286 3.674 3.960 0.000 0.000 0.226 8 G C -0.013 174.883 174.900 -0.007 0.000 0.996 8 G CA 0.071 45.167 45.100 -0.008 0.000 0.626 8 G HN 0.430 nan 8.290 nan 0.000 0.509 9 Q N 1.577 121.373 119.800 -0.007 0.000 2.286 9 Q HA 0.656 4.996 4.340 0.000 0.000 0.257 9 Q C 0.397 176.395 176.000 -0.002 0.000 0.941 9 Q CA -0.746 55.053 55.803 -0.006 0.000 0.912 9 Q CB 0.836 29.570 28.738 -0.006 0.000 1.192 9 Q HN 0.192 nan 8.270 nan 0.000 0.410 10 M N 3.558 123.158 119.600 0.001 0.000 2.269 10 M HA 0.117 4.597 4.480 0.000 0.000 0.350 10 M C -0.091 176.218 176.300 0.015 0.000 1.429 10 M CA 0.135 55.439 55.300 0.007 0.000 1.063 10 M CB -0.072 32.535 32.600 0.011 0.000 1.841 10 M HN 0.705 nan 8.290 nan 0.000 0.455 11 V N 0.768 120.692 119.914 0.018 0.000 3.159 11 V HA 0.538 4.658 4.120 0.000 0.000 0.308 11 V C -0.473 175.652 176.094 0.051 0.000 1.190 11 V CA -1.075 61.247 62.300 0.037 0.000 1.037 11 V CB 2.212 34.049 31.823 0.023 0.000 1.060 11 V HN 0.877 nan 8.190 nan 0.000 0.437 12 H N 1.751 120.811 119.070 -0.016 0.000 2.582 12 H HA 0.541 5.098 4.556 0.000 0.000 0.345 12 H C -0.899 174.420 175.328 -0.016 0.000 1.104 12 H CA -0.011 56.027 56.048 -0.016 0.000 1.390 12 H CB 1.573 31.324 29.762 -0.017 0.000 1.461 12 H HN 0.866 nan 8.280 nan 0.000 0.551 13 Q N 2.755 122.056 119.800 -0.833 0.000 2.331 13 Q HA 0.502 4.842 4.340 0.000 0.000 0.272 13 Q C -1.340 174.247 176.000 -0.688 0.000 1.062 13 Q CA -0.934 54.516 55.803 -0.589 0.000 0.806 13 Q CB 2.121 30.695 28.738 -0.273 0.000 1.312 13 Q HN 0.822 nan 8.270 nan 0.000 0.431 14 A N 2.819 125.426 122.820 -0.355 0.000 2.466 14 A HA 0.232 4.552 4.320 0.000 0.000 0.238 14 A C -0.120 177.395 177.584 -0.115 0.000 1.074 14 A CA -0.237 51.712 52.037 -0.147 0.000 0.774 14 A CB 0.092 19.070 19.000 -0.037 0.000 1.015 14 A HN 0.788 nan 8.150 nan 0.000 0.498 15 I N 1.424 121.964 120.570 -0.050 0.000 2.588 15 I HA 0.157 4.327 4.170 0.000 0.000 0.283 15 I C 0.981 177.079 176.117 -0.032 0.000 1.119 15 I CA 0.627 61.900 61.300 -0.044 0.000 1.419 15 I CB 0.960 38.949 38.000 -0.020 0.000 1.394 15 I HN 0.606 nan 8.210 nan 0.000 0.562 16 S N 8.573 124.251 115.700 -0.037 0.000 2.516 16 S HA 0.267 4.737 4.470 0.000 0.000 0.282 16 S C -1.426 173.174 174.600 0.000 0.000 1.286 16 S CA -1.032 57.156 58.200 -0.021 0.000 1.066 16 S CB 0.718 63.903 63.200 -0.024 0.000 0.884 16 S HN 0.558 nan 8.310 nan 0.000 0.491 17 P HA -0.081 nan 4.420 nan 0.000 0.218 17 P C 1.233 178.550 177.300 0.028 0.000 1.149 17 P CA 1.057 64.171 63.100 0.023 0.000 0.817 17 P CB 0.091 31.802 31.700 0.019 0.000 0.785 18 R N -0.732 119.778 120.500 0.016 0.000 2.066 18 R HA -0.043 4.297 4.340 0.000 0.000 0.232 18 R C 2.297 178.613 176.300 0.028 0.000 1.131 18 R CA 1.814 57.924 56.100 0.018 0.000 0.955 18 R CB -1.278 29.027 30.300 0.007 0.000 0.851 18 R HN 0.187 nan 8.270 nan 0.000 0.432 19 T N 1.888 116.455 114.554 0.021 0.000 2.746 19 T HA -0.093 4.258 4.350 0.000 0.000 0.267 19 T C 1.909 176.656 174.700 0.080 0.000 1.039 19 T CA 1.035 63.154 62.100 0.031 0.000 1.142 19 T CB -0.165 68.699 68.868 -0.007 0.000 0.866 19 T HN 0.133 nan 8.240 nan 0.000 0.444 20 L N 1.104 122.375 121.223 0.080 0.000 2.079 20 L HA -0.126 4.214 4.340 0.000 0.000 0.210 20 L C 2.666 179.640 176.870 0.173 0.000 1.081 20 L CA 1.037 55.967 54.840 0.149 0.000 0.752 20 L CB -0.555 41.573 42.059 0.114 0.000 0.896 20 L HN 0.281 nan 8.230 nan 0.000 0.433 21 N N -0.034 118.725 118.700 0.099 0.000 2.216 21 N HA -0.097 4.643 4.740 0.000 0.000 0.183 21 N C 1.884 177.428 175.510 0.056 0.000 1.017 21 N CA 1.309 54.397 53.050 0.065 0.000 0.861 21 N CB 0.060 38.569 38.487 0.036 0.000 0.986 21 N HN 0.293 nan 8.380 nan 0.000 0.428 22 A N 1.297 124.162 122.820 0.074 0.000 1.902 22 A HA -0.165 4.155 4.320 0.000 0.000 0.217 22 A C 2.040 179.688 177.584 0.107 0.000 1.181 22 A CA 0.957 53.034 52.037 0.067 0.000 0.623 22 A CB -1.118 17.922 19.000 0.067 0.000 0.818 22 A HN 0.626 nan 8.150 nan 0.000 0.443 23 W N 0.800 122.092 121.300 -0.014 0.000 2.358 23 W HA -0.155 4.505 4.660 0.000 0.000 0.303 23 W C 1.626 178.141 176.519 -0.006 0.000 1.208 23 W CA 1.921 59.265 57.345 -0.002 0.000 1.274 23 W CB -0.241 29.231 29.460 0.020 0.000 1.138 23 W HN 0.188 nan 8.180 nan 0.000 0.515 24 V N 2.144 121.960 119.914 -0.164 0.000 2.287 24 V HA -0.340 3.780 4.120 0.000 0.000 0.248 24 V C 2.613 178.548 176.094 -0.267 0.000 1.053 24 V CA 2.193 64.333 62.300 -0.266 0.000 1.027 24 V CB -0.845 30.938 31.823 -0.066 0.000 0.646 24 V HN 0.061 nan 8.190 nan 0.000 0.447 25 K N -0.373 119.931 120.400 -0.160 0.000 2.148 25 K HA -0.060 4.261 4.320 0.000 0.000 0.204 25 K C 2.113 178.602 176.600 -0.185 0.000 1.050 25 K CA 0.963 57.171 56.287 -0.131 0.000 0.942 25 K CB -0.516 31.943 32.500 -0.068 0.000 0.724 25 K HN 0.401 nan 8.250 nan 0.000 0.446 26 V N 1.261 121.035 119.914 -0.234 0.000 2.295 26 V HA -0.206 3.914 4.120 0.000 0.000 0.246 26 V C 2.462 178.296 176.094 -0.433 0.000 1.049 26 V CA 1.444 63.581 62.300 -0.272 0.000 1.024 26 V CB -0.349 31.345 31.823 -0.215 0.000 0.648 26 V HN -0.017 nan 8.190 nan 0.000 0.447 27 V N -0.345 119.157 119.914 -0.688 0.000 2.490 27 V HA -0.248 3.872 4.120 0.000 0.000 0.250 27 V C 2.349 178.194 176.094 -0.415 0.000 1.061 27 V CA 1.913 63.751 62.300 -0.769 0.000 1.064 27 V CB -0.659 30.587 31.823 -0.962 0.000 0.670 27 V HN 0.614 nan 8.190 nan 0.000 0.461 28 E N -0.049 119.983 120.200 -0.280 0.000 2.072 28 E HA -0.259 4.091 4.350 0.000 0.000 0.191 28 E C 2.237 178.775 176.600 -0.103 0.000 0.985 28 E CA 1.473 57.791 56.400 -0.136 0.000 0.801 28 E CB 0.005 29.642 29.700 -0.105 0.000 0.750 28 E HN 0.680 nan 8.360 nan 0.000 0.452 29 E N 0.756 120.879 120.200 -0.128 0.000 2.170 29 E HA -0.065 4.285 4.350 0.000 0.000 0.191 29 E C 1.229 177.774 176.600 -0.091 0.000 0.981 29 E CA 1.015 57.362 56.400 -0.089 0.000 0.830 29 E CB 0.316 29.967 29.700 -0.080 0.000 0.775 29 E HN -0.023 nan 8.360 nan 0.000 0.470 30 K N -0.590 119.713 120.400 -0.161 0.000 2.402 30 K HA 0.436 4.756 4.320 0.000 0.000 0.203 30 K C 0.521 176.985 176.600 -0.227 0.000 1.077 30 K CA 0.213 56.409 56.287 -0.151 0.000 1.051 30 K CB 1.058 33.467 32.500 -0.152 0.000 0.907 30 K HN 0.179 nan 8.250 nan 0.000 0.554 31 A N 1.589 124.198 122.820 -0.351 0.000 5.585 31 A HA -0.284 4.036 4.320 0.000 0.000 0.295 31 A C -0.076 176.879 177.584 -1.049 0.000 1.985 31 A CA 1.273 52.980 52.037 -0.550 0.000 0.716 31 A CB -1.424 17.565 19.000 -0.018 0.000 1.237 31 A HN 0.274 nan 8.150 nan 0.000 0.371 32 F N 1.647 120.963 119.950 -1.056 0.000 2.942 32 F HA 0.428 4.955 4.527 0.000 0.000 0.324 32 F C 1.347 176.880 175.800 -0.444 0.000 1.265 32 F CA 0.554 57.975 58.000 -0.965 0.000 1.255 32 F CB 0.402 38.595 39.000 -1.345 0.000 1.048 32 F HN 0.743 nan 8.300 nan 0.000 0.512 33 S N -0.781 114.845 115.700 -0.123 0.000 2.608 33 S HA 0.248 4.718 4.470 0.000 0.000 0.261 33 S C -1.598 173.014 174.600 0.020 0.000 1.314 33 S CA -1.051 57.165 58.200 0.027 0.000 0.992 33 S CB 1.045 64.260 63.200 0.024 0.000 0.935 33 S HN 0.014 nan 8.310 nan 0.000 0.564 34 P HA -0.159 nan 4.420 nan 0.000 0.218 34 P C 0.949 178.278 177.300 0.049 0.000 1.154 34 P CA 1.540 64.672 63.100 0.052 0.000 0.872 34 P CB -0.107 31.622 31.700 0.048 0.000 0.790 35 E N -1.123 119.096 120.200 0.032 0.000 2.401 35 E HA -0.089 4.261 4.350 0.000 0.000 0.199 35 E C 1.839 178.472 176.600 0.054 0.000 1.023 35 E CA 0.322 56.744 56.400 0.035 0.000 0.859 35 E CB -1.055 28.655 29.700 0.016 0.000 0.780 35 E HN 0.079 nan 8.360 nan 0.000 0.523 36 V N 0.128 120.071 119.914 0.048 0.000 2.809 36 V HA -0.151 3.969 4.120 0.000 0.000 0.256 36 V C 1.602 177.840 176.094 0.241 0.000 1.080 36 V CA 1.022 63.390 62.300 0.113 0.000 1.102 36 V CB -0.130 31.698 31.823 0.009 0.000 0.705 36 V HN 0.260 nan 8.190 nan 0.000 0.475 37 I N 1.438 122.109 120.570 0.168 0.000 2.133 37 I HA -0.077 4.093 4.170 0.000 0.000 0.238 37 I C 0.125 176.347 176.117 0.175 0.000 1.074 37 I CA 1.679 63.080 61.300 0.169 0.000 1.342 37 I CB -1.605 36.457 38.000 0.103 0.000 1.053 37 I HN 0.342 nan 8.210 nan 0.000 0.404 38 P HA -0.174 nan 4.420 nan 0.000 0.218 38 P C 1.790 179.153 177.300 0.105 0.000 1.149 38 P CA 1.640 64.797 63.100 0.095 0.000 0.817 38 P CB -0.132 31.607 31.700 0.064 0.000 0.785 39 M N -1.539 118.150 119.600 0.148 0.000 2.117 39 M HA -0.113 4.367 4.480 0.000 0.000 0.262 39 M C 2.259 178.655 176.300 0.160 0.000 1.065 39 M CA 1.428 56.825 55.300 0.161 0.000 1.114 39 M CB -1.731 31.003 32.600 0.223 0.000 1.361 39 M HN -0.088 nan 8.290 nan 0.000 0.408 40 F N 0.942 120.943 119.950 0.084 0.000 2.126 40 F HA -0.237 4.290 4.527 0.000 0.000 0.299 40 F C 2.834 178.519 175.800 -0.193 0.000 1.096 40 F CA 2.009 59.882 58.000 -0.212 0.000 1.255 40 F CB -0.374 38.454 39.000 -0.286 0.000 0.997 40 F HN 0.159 nan 8.300 nan 0.000 0.479 41 S N -0.174 115.512 115.700 -0.024 0.000 2.402 41 S HA -0.082 4.388 4.470 0.000 0.000 0.229 41 S C 2.173 176.672 174.600 -0.168 0.000 1.021 41 S CA 0.995 59.128 58.200 -0.112 0.000 0.974 41 S CB -0.659 62.560 63.200 0.032 0.000 0.800 41 S HN 0.482 nan 8.310 nan 0.000 0.484 42 A N 0.878 123.636 122.820 -0.103 0.000 1.970 42 A HA 0.290 4.610 4.320 0.000 0.000 0.216 42 A C 1.932 179.440 177.584 -0.127 0.000 1.170 42 A CA 0.719 52.707 52.037 -0.082 0.000 0.645 42 A CB -0.448 18.536 19.000 -0.026 0.000 0.816 42 A HN 0.568 nan 8.150 nan 0.000 0.447 43 L N 0.335 121.445 121.223 -0.188 0.000 2.591 43 L HA 0.037 4.377 4.340 0.000 0.000 0.228 43 L C 1.398 178.077 176.870 -0.318 0.000 1.133 43 L CA 0.870 55.586 54.840 -0.206 0.000 0.880 43 L CB 0.144 42.108 42.059 -0.157 0.000 1.033 43 L HN 0.479 nan 8.230 nan 0.000 0.450 44 S N -2.620 112.835 115.700 -0.408 0.000 2.843 44 S HA 0.202 4.672 4.470 0.000 0.000 0.249 44 S C 0.196 174.632 174.600 -0.273 0.000 1.047 44 S CA -0.713 57.223 58.200 -0.440 0.000 1.042 44 S CB -0.014 62.711 63.200 -0.793 0.000 0.936 44 S HN 0.076 nan 8.310 nan 0.000 0.531 45 E N 1.728 121.813 120.200 -0.192 0.000 2.480 45 E HA 0.261 4.611 4.350 0.000 0.000 0.258 45 E C 1.243 177.781 176.600 -0.103 0.000 0.984 45 E CA 1.080 57.404 56.400 -0.127 0.000 0.930 45 E CB 0.337 29.981 29.700 -0.093 0.000 0.936 45 E HN 0.699 nan 8.360 nan 0.000 0.466 46 G N 2.346 111.097 108.800 -0.081 0.000 2.168 46 G HA2 -0.340 3.620 3.960 0.000 0.000 0.263 46 G HA3 -0.340 3.620 3.960 0.000 0.000 0.263 46 G C 0.553 175.425 174.900 -0.048 0.000 0.977 46 G CA 0.299 45.366 45.100 -0.054 0.000 0.659 46 G HN 0.832 nan 8.290 nan 0.000 0.533 47 A N 0.535 123.307 122.820 -0.079 0.000 2.540 47 A HA 0.578 4.898 4.320 0.000 0.000 0.239 47 A C 1.158 178.735 177.584 -0.012 0.000 1.061 47 A CA 1.320 53.318 52.037 -0.065 0.000 0.758 47 A CB 0.090 19.008 19.000 -0.136 0.000 0.991 47 A HN 1.797 nan 8.150 nan 0.000 0.502 48 T N 0.552 115.128 114.554 0.037 0.000 2.847 48 T HA 0.449 4.799 4.350 0.000 0.000 0.279 48 T C -1.983 172.763 174.700 0.076 0.000 0.984 48 T CA -1.428 60.705 62.100 0.055 0.000 0.988 48 T CB 0.771 69.679 68.868 0.067 0.000 1.040 48 T HN 0.316 nan 8.240 nan 0.000 0.528 49 P HA -0.136 nan 4.420 nan 0.000 0.216 49 P C 1.755 179.157 177.300 0.169 0.000 1.150 49 P CA 1.018 64.241 63.100 0.206 0.000 0.837 49 P CB 0.032 31.733 31.700 0.001 0.000 0.786 50 Q N -0.222 119.629 119.800 0.084 0.000 2.096 50 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 50 Q C 1.501 177.552 176.000 0.086 0.000 0.982 50 Q CA 1.712 57.559 55.803 0.073 0.000 0.850 50 Q CB -0.432 28.327 28.738 0.035 0.000 0.901 50 Q HN 0.209 nan 8.270 nan 0.000 0.422 51 D N 0.497 120.943 120.400 0.078 0.000 2.084 51 D HA -0.165 4.475 4.640 0.000 0.000 0.194 51 D C 2.126 178.441 176.300 0.025 0.000 0.990 51 D CA 1.095 55.122 54.000 0.045 0.000 0.826 51 D CB -0.332 40.476 40.800 0.013 0.000 0.971 51 D HN 0.299 nan 8.370 nan 0.000 0.453 52 L N 1.030 122.274 121.223 0.035 0.000 2.013 52 L HA -0.213 4.127 4.340 0.000 0.000 0.212 52 L C 2.159 179.083 176.870 0.089 0.000 1.073 52 L CA 1.037 55.888 54.840 0.020 0.000 0.753 52 L CB -0.549 41.490 42.059 -0.032 0.000 0.890 52 L HN -0.008 nan 8.230 nan 0.000 0.432 53 N N -0.709 118.093 118.700 0.170 0.000 2.223 53 N HA -0.141 4.599 4.740 0.000 0.000 0.185 53 N C 1.858 177.444 175.510 0.127 0.000 1.016 53 N CA 1.704 54.857 53.050 0.172 0.000 0.863 53 N CB -0.428 38.172 38.487 0.188 0.000 0.983 53 N HN 0.300 nan 8.380 nan 0.000 0.429 54 T N 1.536 116.150 114.554 0.101 0.000 2.720 54 T HA -0.058 4.292 4.350 0.000 0.000 0.268 54 T C 2.068 176.839 174.700 0.118 0.000 1.037 54 T CA 1.018 63.175 62.100 0.095 0.000 1.144 54 T CB -0.063 68.848 68.868 0.071 0.000 0.864 54 T HN 0.221 nan 8.240 nan 0.000 0.444 55 M N 0.329 119.978 119.600 0.082 0.000 2.086 55 M HA 0.000 4.480 4.480 0.000 0.000 0.261 55 M C 2.254 178.723 176.300 0.282 0.000 1.067 55 M CA 1.559 56.910 55.300 0.085 0.000 1.116 55 M CB -0.539 31.948 32.600 -0.189 0.000 1.348 55 M HN 0.196 nan 8.290 nan 0.000 0.407 56 L N 0.039 121.402 121.223 0.233 0.000 2.083 56 L HA -0.235 4.106 4.340 0.000 0.000 0.209 56 L C 1.950 178.973 176.870 0.256 0.000 1.083 56 L CA 0.920 55.926 54.840 0.277 0.000 0.752 56 L CB -0.988 41.163 42.059 0.154 0.000 0.899 56 L HN 0.375 nan 8.230 nan 0.000 0.433 57 N N -0.780 118.038 118.700 0.197 0.000 2.443 57 N HA -0.137 4.603 4.740 0.000 0.000 0.184 57 N C 1.709 177.320 175.510 0.169 0.000 1.037 57 N CA 1.144 54.291 53.050 0.162 0.000 0.896 57 N CB -0.207 38.356 38.487 0.127 0.000 0.959 57 N HN 0.207 nan 8.380 nan 0.000 0.442 58 T N 0.420 115.106 114.554 0.220 0.000 3.067 58 T HA 0.086 4.436 4.350 0.000 0.000 0.261 58 T C 0.578 175.376 174.700 0.164 0.000 1.110 58 T CA -0.004 62.214 62.100 0.196 0.000 1.113 58 T CB 0.216 69.250 68.868 0.276 0.000 0.917 58 T HN -0.131 nan 8.240 nan 0.000 0.499 59 V N 2.220 122.261 119.914 0.211 0.000 2.485 59 V HA 0.429 4.549 4.120 0.000 0.000 0.287 59 V C 0.995 177.175 176.094 0.144 0.000 1.022 59 V CA -0.571 61.825 62.300 0.161 0.000 1.067 59 V CB 0.549 32.526 31.823 0.257 0.000 0.967 59 V HN 0.338 nan 8.190 nan 0.000 0.479 60 G N 3.086 111.951 108.800 0.108 0.000 2.367 60 G HA2 0.619 4.579 3.960 0.000 0.000 0.314 60 G HA3 0.619 4.579 3.960 0.000 0.000 0.314 60 G C 0.391 175.353 174.900 0.102 0.000 1.130 60 G CA 0.332 45.485 45.100 0.087 0.000 0.864 60 G HN 1.406 nan 8.290 nan 0.000 0.486 61 G N 1.355 110.191 108.800 0.060 0.000 2.562 61 G HA2 -0.162 3.798 3.960 0.000 0.000 0.250 61 G HA3 -0.162 3.798 3.960 0.000 0.000 0.250 61 G C 0.454 175.432 174.900 0.130 0.000 1.269 61 G CA 0.232 45.332 45.100 -0.001 0.000 0.919 61 G HN 1.784 nan 8.290 nan 0.000 0.574 62 H N -0.897 118.255 119.070 0.137 0.000 2.741 62 H HA -0.192 4.364 4.556 0.000 0.000 0.305 62 H C 2.071 177.478 175.328 0.132 0.000 1.169 62 H CA 1.681 57.849 56.048 0.201 0.000 1.144 62 H CB -1.304 28.655 29.762 0.328 0.000 1.397 62 H HN 0.634 nan 8.280 nan 0.000 0.409 63 Q N 0.007 119.904 119.800 0.160 0.000 2.181 63 Q HA -0.034 4.306 4.340 0.000 0.000 0.205 63 Q C 2.524 178.574 176.000 0.084 0.000 0.980 63 Q CA 1.794 57.660 55.803 0.105 0.000 0.862 63 Q CB 0.044 28.821 28.738 0.065 0.000 0.905 63 Q HN 0.636 nan 8.270 nan 0.000 0.429 64 A N 0.155 123.029 122.820 0.090 0.000 1.968 64 A HA 0.069 4.389 4.320 0.000 0.000 0.217 64 A C 2.180 179.793 177.584 0.048 0.000 1.169 64 A CA 1.308 53.380 52.037 0.057 0.000 0.638 64 A CB -0.637 18.392 19.000 0.048 0.000 0.812 64 A HN 0.366 nan 8.150 nan 0.000 0.446 65 A N -0.840 122.028 122.820 0.079 0.000 1.897 65 A HA -0.001 4.319 4.320 0.000 0.000 0.215 65 A C 2.101 179.625 177.584 -0.100 0.000 1.181 65 A CA 1.642 53.666 52.037 -0.022 0.000 0.620 65 A CB -0.420 18.519 19.000 -0.101 0.000 0.821 65 A HN 0.380 nan 8.150 nan 0.000 0.443 66 M N -0.227 119.355 119.600 -0.030 0.000 2.159 66 M HA -0.127 4.353 4.480 0.000 0.000 0.263 66 M C 2.161 178.456 176.300 -0.008 0.000 1.063 66 M CA 1.192 56.480 55.300 -0.018 0.000 1.110 66 M CB -1.307 31.326 32.600 0.055 0.000 1.374 66 M HN 0.443 nan 8.290 nan 0.000 0.411 67 Q N -0.712 119.092 119.800 0.006 0.000 2.083 67 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 67 Q C 2.094 178.089 176.000 -0.008 0.000 0.969 67 Q CA 1.217 57.025 55.803 0.007 0.000 0.838 67 Q CB -0.436 28.310 28.738 0.014 0.000 0.900 67 Q HN 0.564 nan 8.270 nan 0.000 0.436 68 M N 0.432 120.020 119.600 -0.020 0.000 2.117 68 M HA -0.188 4.292 4.480 0.000 0.000 0.262 68 M C 2.034 178.306 176.300 -0.046 0.000 1.065 68 M CA 1.127 56.409 55.300 -0.031 0.000 1.114 68 M CB -0.056 32.523 32.600 -0.034 0.000 1.361 68 M HN 0.208 nan 8.290 nan 0.000 0.408 69 L N 0.800 121.979 121.223 -0.073 0.000 2.017 69 L HA -0.206 4.134 4.340 0.000 0.000 0.208 69 L C 2.300 179.155 176.870 -0.026 0.000 1.073 69 L CA 2.046 56.837 54.840 -0.082 0.000 0.745 69 L CB -0.903 41.075 42.059 -0.135 0.000 0.894 69 L HN 0.331 nan 8.230 nan 0.000 0.432 70 K N -0.700 119.698 120.400 -0.004 0.000 2.097 70 K HA -0.263 4.057 4.320 0.000 0.000 0.206 70 K C 2.103 178.714 176.600 0.018 0.000 1.049 70 K CA 1.546 57.851 56.287 0.030 0.000 0.933 70 K CB -0.114 32.408 32.500 0.037 0.000 0.717 70 K HN 0.378 nan 8.250 nan 0.000 0.442 71 E N 0.509 120.709 120.200 -0.001 0.000 2.058 71 E HA -0.162 4.188 4.350 0.000 0.000 0.194 71 E C 1.630 178.215 176.600 -0.025 0.000 0.997 71 E CA 2.396 58.789 56.400 -0.012 0.000 0.801 71 E CB -0.554 29.138 29.700 -0.014 0.000 0.746 71 E HN 0.309 nan 8.360 nan 0.000 0.450 72 T N 0.769 115.307 114.554 -0.026 0.000 2.684 72 T HA -0.150 4.200 4.350 0.000 0.000 0.267 72 T C 1.989 176.663 174.700 -0.044 0.000 1.036 72 T CA 1.631 63.709 62.100 -0.037 0.000 1.148 72 T CB -0.374 68.475 68.868 -0.032 0.000 0.863 72 T HN 0.165 nan 8.240 nan 0.000 0.436 73 I N 1.459 122.039 120.570 0.016 0.000 2.208 73 I HA -0.223 3.947 4.170 0.000 0.000 0.245 73 I C 2.323 178.421 176.117 -0.033 0.000 1.097 73 I CA 1.421 62.775 61.300 0.091 0.000 1.363 73 I CB -0.442 37.700 38.000 0.237 0.000 1.051 73 I HN 0.342 nan 8.210 nan 0.000 0.413 74 N N 0.071 118.754 118.700 -0.029 0.000 2.188 74 N HA -0.173 4.567 4.740 0.000 0.000 0.184 74 N C 1.669 177.103 175.510 -0.127 0.000 1.018 74 N CA 0.822 53.836 53.050 -0.060 0.000 0.858 74 N CB -0.009 38.464 38.487 -0.023 0.000 0.989 74 N HN 0.388 nan 8.380 nan 0.000 0.426 75 E N 0.813 120.935 120.200 -0.129 0.000 2.110 75 E HA -0.163 4.187 4.350 0.000 0.000 0.193 75 E C 1.568 178.019 176.600 -0.247 0.000 0.988 75 E CA 0.822 57.136 56.400 -0.143 0.000 0.804 75 E CB 0.123 29.759 29.700 -0.106 0.000 0.745 75 E HN 0.332 nan 8.360 nan 0.000 0.458 76 E N 0.354 120.301 120.200 -0.422 0.000 2.107 76 E HA -0.095 4.255 4.350 0.000 0.000 0.191 76 E C 2.093 178.096 176.600 -0.995 0.000 0.982 76 E CA 0.844 56.765 56.400 -0.799 0.000 0.809 76 E CB -0.204 28.695 29.700 -1.335 0.000 0.756 76 E HN 0.226 nan 8.360 nan 0.000 0.459 77 A N 1.710 123.998 122.820 -0.886 0.000 1.908 77 A HA -0.130 4.190 4.320 0.000 0.000 0.218 77 A C 2.418 179.923 177.584 -0.133 0.000 1.181 77 A CA 2.197 53.940 52.037 -0.490 0.000 0.627 77 A CB -0.571 18.328 19.000 -0.169 0.000 0.818 77 A HN 0.265 nan 8.150 nan 0.000 0.445 78 A N -0.939 121.806 122.820 -0.126 0.000 1.930 78 A HA -0.091 4.229 4.320 0.000 0.000 0.217 78 A C 1.978 179.555 177.584 -0.013 0.000 1.175 78 A CA 1.544 53.558 52.037 -0.037 0.000 0.627 78 A CB -0.367 18.603 19.000 -0.049 0.000 0.815 78 A HN 0.437 nan 8.150 nan 0.000 0.443 79 E N -0.755 119.409 120.200 -0.059 0.000 2.077 79 E HA -0.187 4.163 4.350 0.000 0.000 0.193 79 E C 1.815 178.463 176.600 0.080 0.000 0.989 79 E CA 0.829 57.217 56.400 -0.021 0.000 0.800 79 E CB -0.424 29.240 29.700 -0.060 0.000 0.746 79 E HN 0.865 nan 8.360 nan 0.000 0.452 80 W N 2.082 123.365 121.300 -0.028 0.000 2.318 80 W HA -0.238 4.422 4.660 0.000 0.000 0.313 80 W C 1.113 177.767 176.519 0.226 0.000 1.221 80 W CA 1.766 59.227 57.345 0.194 0.000 1.266 80 W CB -0.173 29.424 29.460 0.228 0.000 1.150 80 W HN 0.027 nan 8.180 nan 0.000 0.496 81 D N -0.302 120.294 120.400 0.326 0.000 2.144 81 D HA -0.157 4.483 4.640 0.000 0.000 0.200 81 D C 2.237 178.565 176.300 0.046 0.000 0.978 81 D CA 1.349 55.467 54.000 0.197 0.000 0.833 81 D CB -0.432 40.462 40.800 0.156 0.000 0.961 81 D HN 0.176 nan 8.370 nan 0.000 0.470 82 R N 0.125 120.631 120.500 0.010 0.000 2.096 82 R HA -0.015 4.325 4.340 0.000 0.000 0.235 82 R C 1.792 178.023 176.300 -0.115 0.000 1.127 82 R CA 0.850 56.924 56.100 -0.043 0.000 0.968 82 R CB -0.070 30.204 30.300 -0.044 0.000 0.861 82 R HN 0.195 nan 8.270 nan 0.000 0.440 83 L N -0.738 120.365 121.223 -0.201 0.000 2.592 83 L HA 0.108 4.448 4.340 0.000 0.000 0.227 83 L C -0.044 176.428 176.870 -0.664 0.000 1.127 83 L CA 0.175 54.774 54.840 -0.402 0.000 0.884 83 L CB 0.173 41.935 42.059 -0.495 0.000 1.065 83 L HN 0.178 nan 8.230 nan 0.000 0.457 84 H N 0.401 119.271 119.070 -0.333 0.000 2.569 84 H HA 0.241 4.797 4.556 0.000 0.000 0.247 84 H C -2.247 172.988 175.328 -0.154 0.000 1.346 84 H CA -1.728 54.123 56.048 -0.328 0.000 1.502 84 H CB 0.478 29.895 29.762 -0.576 0.000 1.512 84 H HN -0.065 nan 8.280 nan 0.000 0.502 85 P HA -0.078 nan 4.420 nan 0.000 0.265 85 P C 0.282 177.596 177.300 0.024 0.000 1.187 85 P CA -0.004 63.091 63.100 -0.009 0.000 0.766 85 P CB 1.156 32.839 31.700 -0.028 0.000 0.820 86 V N 2.730 122.664 119.914 0.034 0.000 2.585 86 V HA 0.200 4.320 4.120 0.000 0.000 0.296 86 V C 0.963 177.076 176.094 0.032 0.000 1.035 86 V CA 0.376 62.702 62.300 0.044 0.000 1.084 86 V CB 0.206 32.055 31.823 0.044 0.000 0.953 86 V HN 0.769 nan 8.190 nan 0.000 0.483 87 A N 4.968 127.810 122.820 0.037 0.000 2.312 87 A HA 0.849 5.170 4.320 0.000 0.000 0.328 87 A C 0.225 177.828 177.584 0.032 0.000 1.158 87 A CA -0.294 51.761 52.037 0.029 0.000 0.821 87 A CB 1.145 20.162 19.000 0.028 0.000 1.170 87 A HN 1.240 nan 8.150 nan 0.000 0.490 88 A N 0.890 123.725 122.820 0.025 0.000 2.362 88 A HA 0.626 4.946 4.320 0.000 0.000 0.276 88 A C 0.289 177.888 177.584 0.025 0.000 1.153 88 A CA 0.323 52.374 52.037 0.024 0.000 0.813 88 A CB -0.110 18.901 19.000 0.019 0.000 1.081 88 A HN 2.351 nan 8.150 nan 0.000 0.507 89 A N 4.511 127.348 122.820 0.028 0.000 2.667 89 A HA 0.605 4.925 4.320 0.000 0.000 0.291 89 A C -2.716 174.884 177.584 0.026 0.000 1.123 89 A CA -1.045 51.008 52.037 0.028 0.000 0.832 89 A CB 0.046 19.066 19.000 0.033 0.000 1.396 89 A HN 0.689 nan 8.150 nan 0.000 0.401 90 P HA 0.126 nan 4.420 nan 0.000 0.261 90 P C -0.177 177.134 177.300 0.018 0.000 1.173 90 P CA 0.086 63.197 63.100 0.017 0.000 0.760 90 P CB 0.338 32.047 31.700 0.014 0.000 0.783 91 I N 2.664 123.243 120.570 0.016 0.000 2.517 91 I HA 0.248 4.418 4.170 0.000 0.000 0.285 91 I C 0.326 176.450 176.117 0.011 0.000 1.106 91 I CA -0.218 61.090 61.300 0.013 0.000 1.402 91 I CB 0.095 38.098 38.000 0.005 0.000 1.399 91 I HN 0.481 nan 8.210 nan 0.000 0.535 92 A N 8.948 131.777 122.820 0.016 0.000 2.322 92 A HA 0.666 4.986 4.320 0.000 0.000 0.269 92 A C -2.392 175.202 177.584 0.016 0.000 1.094 92 A CA -1.371 50.677 52.037 0.018 0.000 0.807 92 A CB -0.452 18.564 19.000 0.027 0.000 1.047 92 A HN 0.610 nan 8.150 nan 0.000 0.487 93 P HA 0.267 nan 4.420 nan 0.000 0.264 93 P C 0.910 178.222 177.300 0.020 0.000 1.193 93 P CA 1.649 64.755 63.100 0.010 0.000 0.763 93 P CB 0.603 32.307 31.700 0.008 0.000 0.810 94 G N 1.409 110.218 108.800 0.015 0.000 2.179 94 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 94 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 94 G C 0.162 175.110 174.900 0.080 0.000 0.977 94 G CA 0.037 45.158 45.100 0.035 0.000 0.641 94 G HN 0.577 nan 8.290 nan 0.000 0.533 95 Q N -1.363 118.468 119.800 0.052 0.000 2.699 95 Q HA 0.881 5.221 4.340 0.000 0.000 0.240 95 Q C -0.160 175.817 176.000 -0.037 0.000 1.033 95 Q CA -0.916 54.914 55.803 0.046 0.000 0.938 95 Q CB 1.450 30.216 28.738 0.046 0.000 1.312 95 Q HN 0.329 nan 8.270 nan 0.000 0.507 96 M N 0.479 120.035 119.600 -0.073 0.000 2.484 96 M HA 0.367 4.847 4.480 0.000 0.000 0.289 96 M C -1.361 174.975 176.300 0.059 0.000 1.206 96 M CA -0.668 54.586 55.300 -0.075 0.000 0.892 96 M CB 1.963 34.431 32.600 -0.219 0.000 1.712 96 M HN 0.562 nan 8.290 nan 0.000 0.462 97 R N 2.228 122.789 120.500 0.101 0.000 2.758 97 R HA 0.072 4.412 4.340 0.000 0.000 0.263 97 R C -0.899 175.601 176.300 0.333 0.000 1.010 97 R CA -0.094 56.115 56.100 0.181 0.000 1.114 97 R CB 0.094 30.497 30.300 0.171 0.000 0.985 97 R HN 0.482 nan 8.270 nan 0.000 0.439 98 E N 3.261 123.580 120.200 0.199 0.000 2.376 98 E HA 0.126 4.476 4.350 0.000 0.000 0.266 98 E C -1.848 174.779 176.600 0.045 0.000 1.009 98 E CA -1.872 54.600 56.400 0.120 0.000 0.902 98 E CB 0.551 30.300 29.700 0.081 0.000 0.972 98 E HN 0.513 nan 8.360 nan 0.000 0.439 99 P HA 0.149 nan 4.420 nan 0.000 0.275 99 P C -0.195 177.007 177.300 -0.164 0.000 1.227 99 P CA -0.360 62.406 63.100 -0.557 0.000 0.781 99 P CB 0.916 31.704 31.700 -1.520 0.000 0.906 100 R N 1.434 121.873 120.500 -0.103 0.000 2.549 100 R HA 0.324 4.665 4.340 0.000 0.000 0.267 100 R C 2.000 178.238 176.300 -0.104 0.000 1.045 100 R CA -0.367 55.765 56.100 0.054 0.000 1.115 100 R CB -0.460 29.881 30.300 0.068 0.000 1.121 100 R HN 0.641 nan 8.270 nan 0.000 0.543 101 G N 0.440 109.289 108.800 0.082 0.000 2.556 101 G HA2 -0.354 3.606 3.960 0.000 0.000 0.220 101 G HA3 -0.354 3.606 3.960 0.000 0.000 0.220 101 G C 1.225 176.120 174.900 -0.009 0.000 1.156 101 G CA 1.658 46.782 45.100 0.040 0.000 0.766 101 G HN 0.624 nan 8.290 nan 0.000 0.583 102 S N 0.214 115.903 115.700 -0.019 0.000 2.453 102 S HA -0.031 4.439 4.470 0.000 0.000 0.231 102 S C 1.706 176.249 174.600 -0.094 0.000 1.005 102 S CA 1.395 59.572 58.200 -0.038 0.000 0.949 102 S CB -0.058 63.136 63.200 -0.009 0.000 0.774 102 S HN 0.335 nan 8.310 nan 0.000 0.510 103 D N 2.081 122.410 120.400 -0.119 0.000 2.097 103 D HA 0.068 4.709 4.640 0.000 0.000 0.197 103 D C 1.901 178.038 176.300 -0.272 0.000 0.984 103 D CA 0.959 54.884 54.000 -0.123 0.000 0.826 103 D CB -0.343 40.370 40.800 -0.144 0.000 0.973 103 D HN 0.418 nan 8.370 nan 0.000 0.460 104 I N 1.342 121.629 120.570 -0.473 0.000 2.264 104 I HA -0.237 3.933 4.170 0.000 0.000 0.248 104 I C 2.285 177.968 176.117 -0.724 0.000 1.111 104 I CA 0.995 61.910 61.300 -0.642 0.000 1.382 104 I CB -0.145 37.279 38.000 -0.959 0.000 1.060 104 I HN -0.088 nan 8.210 nan 0.000 0.418 105 A N 0.179 122.607 122.820 -0.653 0.000 2.206 105 A HA 0.217 4.537 4.320 0.000 0.000 0.211 105 A C 1.968 179.114 177.584 -0.730 0.000 1.158 105 A CA 0.883 52.271 52.037 -1.083 0.000 0.761 105 A CB -0.693 18.072 19.000 -0.391 0.000 0.801 105 A HN 0.585 nan 8.150 nan 0.000 0.473 106 G N -1.955 106.619 108.800 -0.376 0.000 2.162 106 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 106 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 106 G C 0.927 175.780 174.900 -0.078 0.000 0.976 106 G CA 1.097 46.103 45.100 -0.156 0.000 0.655 106 G HN 0.455 nan 8.290 nan 0.000 0.533 107 T N 0.342 114.848 114.554 -0.080 0.000 2.777 107 T HA 0.019 4.369 4.350 0.000 0.000 0.266 107 T C 2.357 177.052 174.700 -0.009 0.000 1.040 107 T CA 2.494 64.576 62.100 -0.029 0.000 1.141 107 T CB -0.216 68.637 68.868 -0.024 0.000 0.868 107 T HN 1.091 nan 8.240 nan 0.000 0.444 108 T N -0.308 114.244 114.554 -0.004 0.000 3.132 108 T HA 0.343 4.693 4.350 0.000 0.000 0.274 108 T C 0.413 175.140 174.700 0.045 0.000 1.011 108 T CA -0.521 61.591 62.100 0.019 0.000 0.899 108 T CB 0.043 68.927 68.868 0.026 0.000 1.089 108 T HN 0.308 nan 8.240 nan 0.000 0.543 109 S N 1.462 117.191 115.700 0.048 0.000 2.537 109 S HA 0.676 5.146 4.470 0.000 0.000 0.301 109 S C 0.099 174.704 174.600 0.009 0.000 1.092 109 S CA -0.682 57.565 58.200 0.078 0.000 1.048 109 S CB 1.501 64.843 63.200 0.236 0.000 1.053 109 S HN 0.460 nan 8.310 nan 0.000 0.501 110 T N 0.163 114.692 114.554 -0.041 0.000 2.849 110 T HA 0.358 4.708 4.350 0.000 0.000 0.284 110 T C 1.161 175.806 174.700 -0.091 0.000 1.004 110 T CA -0.725 61.334 62.100 -0.069 0.000 1.021 110 T CB 0.618 69.429 68.868 -0.096 0.000 1.013 110 T HN 0.623 nan 8.240 nan 0.000 0.527 111 L N 0.615 121.777 121.223 -0.102 0.000 2.043 111 L HA -0.116 4.224 4.340 0.000 0.000 0.212 111 L C 2.583 179.336 176.870 -0.194 0.000 1.075 111 L CA 1.798 56.547 54.840 -0.152 0.000 0.752 111 L CB -0.959 40.991 42.059 -0.182 0.000 0.891 111 L HN 0.633 nan 8.230 nan 0.000 0.432 112 Q N 0.013 119.703 119.800 -0.184 0.000 2.084 112 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 112 Q C 2.230 178.072 176.000 -0.264 0.000 0.978 112 Q CA 1.945 57.631 55.803 -0.196 0.000 0.844 112 Q CB -0.249 28.394 28.738 -0.159 0.000 0.898 112 Q HN 0.690 nan 8.270 nan 0.000 0.426 113 E N 0.353 120.347 120.200 -0.343 0.000 2.110 113 E HA -0.197 4.153 4.350 0.000 0.000 0.193 113 E C 2.139 178.342 176.600 -0.662 0.000 0.988 113 E CA 0.894 56.892 56.400 -0.669 0.000 0.804 113 E CB 0.037 29.268 29.700 -0.781 0.000 0.745 113 E HN 0.396 nan 8.360 nan 0.000 0.458 114 Q N 0.302 119.959 119.800 -0.237 0.000 2.020 114 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 114 Q C 2.305 178.316 176.000 0.018 0.000 0.982 114 Q CA 1.287 57.127 55.803 0.062 0.000 0.838 114 Q CB -0.116 28.643 28.738 0.035 0.000 0.899 114 Q HN 0.341 nan 8.270 nan 0.000 0.423 115 I N 0.209 120.731 120.570 -0.079 0.000 2.163 115 I HA -0.246 3.924 4.170 0.000 0.000 0.243 115 I C 2.349 178.441 176.117 -0.041 0.000 1.085 115 I CA 1.223 62.494 61.300 -0.049 0.000 1.347 115 I CB -0.804 37.145 38.000 -0.085 0.000 1.044 115 I HN 0.315 nan 8.210 nan 0.000 0.408 116 G N 0.551 109.262 108.800 -0.147 0.000 2.446 116 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 116 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 116 G C 1.371 176.240 174.900 -0.052 0.000 1.168 116 G CA 0.403 45.409 45.100 -0.157 0.000 0.771 116 G HN 0.319 nan 8.290 nan 0.000 0.551 117 W N 0.486 121.774 121.300 -0.020 0.000 2.379 117 W HA 0.109 4.769 4.660 0.000 0.000 0.307 117 W C 2.761 179.291 176.519 0.017 0.000 1.200 117 W CA 0.667 57.998 57.345 -0.024 0.000 1.297 117 W CB -0.847 28.570 29.460 -0.071 0.000 1.140 117 W HN 0.228 nan 8.180 nan 0.000 0.507 118 M N -0.051 119.689 119.600 0.233 0.000 2.279 118 M HA -0.130 4.350 4.480 0.000 0.000 0.264 118 M C 1.628 177.995 176.300 0.112 0.000 1.062 118 M CA 2.213 57.594 55.300 0.136 0.000 1.099 118 M CB -0.564 32.091 32.600 0.092 0.000 1.394 118 M HN -0.087 nan 8.290 nan 0.000 0.426 119 T N -4.292 110.330 114.554 0.113 0.000 3.092 119 T HA 0.124 4.474 4.350 0.000 0.000 0.258 119 T C 0.509 175.264 174.700 0.092 0.000 1.031 119 T CA -0.395 61.752 62.100 0.078 0.000 0.925 119 T CB -0.247 68.648 68.868 0.044 0.000 1.036 119 T HN 0.295 nan 8.240 nan 0.000 0.544 120 H N 1.995 121.096 119.070 0.052 0.000 2.745 120 H HA 0.310 4.866 4.556 0.000 0.000 0.373 120 H C -0.606 174.751 175.328 0.048 0.000 1.226 120 H CA 0.301 56.380 56.048 0.052 0.000 1.435 120 H CB 0.628 30.444 29.762 0.090 0.000 1.461 120 H HN 0.132 nan 8.280 nan 0.000 0.616 121 N N 3.483 122.008 118.700 -0.292 0.000 2.524 121 N HA 0.227 4.967 4.740 0.000 0.000 0.261 121 N C -2.422 173.096 175.510 0.013 0.000 0.998 121 N CA -1.129 51.859 53.050 -0.103 0.000 0.915 121 N CB 1.538 39.940 38.487 -0.142 0.000 1.187 121 N HN 0.432 nan 8.380 nan 0.000 0.507 122 P HA 0.441 nan 4.420 nan 0.000 0.279 122 P C -2.853 174.571 177.300 0.206 0.000 1.252 122 P CA -1.288 61.886 63.100 0.122 0.000 0.811 122 P CB 0.919 32.679 31.700 0.100 0.000 1.035 123 P HA 0.240 nan 4.420 nan 0.000 0.274 123 P C -0.593 176.792 177.300 0.141 0.000 1.237 123 P CA -0.147 63.057 63.100 0.173 0.000 0.793 123 P CB 0.629 32.395 31.700 0.109 0.000 0.977 124 I N 3.676 124.330 120.570 0.141 0.000 2.371 124 I HA 0.232 4.402 4.170 0.000 0.000 0.282 124 I C -1.949 174.170 176.117 0.004 0.000 1.031 124 I CA -2.304 59.021 61.300 0.041 0.000 1.180 124 I CB 1.342 39.302 38.000 -0.066 0.000 1.336 124 I HN 0.120 nan 8.210 nan 0.000 0.467 125 P HA 0.035 nan 4.420 nan 0.000 0.237 125 P C 1.174 178.398 177.300 -0.125 0.000 1.788 125 P CA -0.103 62.978 63.100 -0.031 0.000 1.061 125 P CB 0.252 31.943 31.700 -0.015 0.000 1.967 126 V N 0.584 120.406 119.914 -0.154 0.000 2.490 126 V HA -0.083 4.037 4.120 0.000 0.000 0.250 126 V C 2.256 178.220 176.094 -0.216 0.000 1.061 126 V CA 2.095 64.221 62.300 -0.290 0.000 1.064 126 V CB -1.941 29.698 31.823 -0.306 0.000 0.670 126 V HN 0.292 nan 8.190 nan 0.000 0.461 127 G N -0.191 108.552 108.800 -0.095 0.000 2.418 127 G HA2 -0.179 3.782 3.960 0.000 0.000 0.217 127 G HA3 -0.179 3.782 3.960 0.000 0.000 0.217 127 G C 1.494 176.329 174.900 -0.108 0.000 1.158 127 G CA 0.817 45.882 45.100 -0.058 0.000 0.771 127 G HN 0.502 nan 8.290 nan 0.000 0.545 128 E N 0.549 120.680 120.200 -0.115 0.000 2.072 128 E HA -0.040 4.310 4.350 0.000 0.000 0.191 128 E C 2.597 179.089 176.600 -0.180 0.000 0.985 128 E CA 0.394 56.727 56.400 -0.113 0.000 0.801 128 E CB -0.295 29.363 29.700 -0.070 0.000 0.750 128 E HN 0.538 nan 8.360 nan 0.000 0.452 129 I N 0.157 120.559 120.570 -0.281 0.000 2.179 129 I HA -0.297 3.874 4.170 0.000 0.000 0.242 129 I C 2.412 178.012 176.117 -0.861 0.000 1.088 129 I CA 1.175 62.177 61.300 -0.498 0.000 1.357 129 I CB -0.302 37.341 38.000 -0.594 0.000 1.051 129 I HN 0.077 nan 8.210 nan 0.000 0.409 130 Y N 1.821 121.601 120.300 -0.867 0.000 2.263 130 Y HA -0.184 4.366 4.550 0.000 0.000 0.292 130 Y C 2.473 178.174 175.900 -0.331 0.000 1.130 130 Y CA 1.349 58.981 58.100 -0.780 0.000 1.179 130 Y CB -0.388 37.786 38.460 -0.476 0.000 0.998 130 Y HN 0.039 nan 8.280 nan 0.000 0.532 131 K N 0.226 120.474 120.400 -0.253 0.000 2.057 131 K HA -0.194 4.127 4.320 0.000 0.000 0.207 131 K C 2.283 178.839 176.600 -0.074 0.000 1.049 131 K CA 1.477 57.668 56.287 -0.160 0.000 0.931 131 K CB -0.141 32.303 32.500 -0.094 0.000 0.714 131 K HN 0.232 nan 8.250 nan 0.000 0.440 132 R N -0.416 120.040 120.500 -0.073 0.000 2.091 132 R HA -0.168 4.173 4.340 0.000 0.000 0.238 132 R C 2.158 178.577 176.300 0.199 0.000 1.136 132 R CA 1.932 58.063 56.100 0.051 0.000 0.959 132 R CB -0.313 30.032 30.300 0.075 0.000 0.856 132 R HN 0.367 nan 8.270 nan 0.000 0.437 133 W N 0.776 122.080 121.300 0.006 0.000 2.355 133 W HA -0.086 4.574 4.660 0.000 0.000 0.309 133 W C 2.019 178.497 176.519 -0.068 0.000 1.206 133 W CA 0.384 57.736 57.345 0.010 0.000 1.284 133 W CB -1.045 28.473 29.460 0.096 0.000 1.145 133 W HN 0.067 nan 8.180 nan 0.000 0.502 134 I N -0.146 120.449 120.570 0.041 0.000 2.208 134 I HA -0.316 3.854 4.170 0.000 0.000 0.245 134 I C 2.290 178.311 176.117 -0.159 0.000 1.097 134 I CA 1.392 62.598 61.300 -0.157 0.000 1.363 134 I CB -0.683 37.097 38.000 -0.366 0.000 1.051 134 I HN -0.153 nan 8.210 nan 0.000 0.413 135 I N 0.406 120.934 120.570 -0.069 0.000 2.226 135 I HA -0.308 3.862 4.170 0.000 0.000 0.245 135 I C 2.459 178.572 176.117 -0.006 0.000 1.100 135 I CA 1.422 62.705 61.300 -0.029 0.000 1.374 135 I CB -0.198 37.827 38.000 0.041 0.000 1.057 135 I HN 0.206 nan 8.210 nan 0.000 0.413 136 L N 0.080 121.322 121.223 0.032 0.000 2.046 136 L HA -0.166 4.174 4.340 0.000 0.000 0.208 136 L C 2.637 179.505 176.870 -0.004 0.000 1.077 136 L CA 1.669 56.530 54.840 0.034 0.000 0.747 136 L CB -1.109 40.992 42.059 0.069 0.000 0.896 136 L HN 0.333 nan 8.230 nan 0.000 0.432 137 G N -0.104 108.681 108.800 -0.025 0.000 2.418 137 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 137 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 137 G C 1.617 176.455 174.900 -0.105 0.000 1.158 137 G CA 0.470 45.532 45.100 -0.064 0.000 0.771 137 G HN 0.216 nan 8.290 nan 0.000 0.545 138 L N 0.483 121.629 121.223 -0.129 0.000 2.042 138 L HA -0.136 4.204 4.340 0.000 0.000 0.210 138 L C 2.760 179.598 176.870 -0.053 0.000 1.076 138 L CA 1.022 55.788 54.840 -0.123 0.000 0.749 138 L CB -0.481 41.510 42.059 -0.114 0.000 0.893 138 L HN 0.204 nan 8.230 nan 0.000 0.432 139 N N 0.273 118.959 118.700 -0.023 0.000 2.149 139 N HA -0.238 4.502 4.740 0.000 0.000 0.188 139 N C 1.856 177.368 175.510 0.003 0.000 1.019 139 N CA 1.470 54.523 53.050 0.005 0.000 0.857 139 N CB -0.047 38.448 38.487 0.013 0.000 0.997 139 N HN 0.381 nan 8.380 nan 0.000 0.426 140 K N 1.604 121.995 120.400 -0.015 0.000 2.025 140 K HA -0.053 4.267 4.320 0.000 0.000 0.207 140 K C 2.244 178.840 176.600 -0.008 0.000 1.049 140 K CA 0.941 57.221 56.287 -0.011 0.000 0.933 140 K CB -0.110 32.376 32.500 -0.023 0.000 0.714 140 K HN 0.230 nan 8.250 nan 0.000 0.438 141 I N -0.354 120.186 120.570 -0.050 0.000 2.617 141 I HA -0.101 4.069 4.170 0.000 0.000 0.256 141 I C 1.942 178.105 176.117 0.076 0.000 1.167 141 I CA 0.939 62.214 61.300 -0.042 0.000 1.469 141 I CB -0.504 37.368 38.000 -0.213 0.000 1.098 141 I HN 0.042 nan 8.210 nan 0.000 0.436 142 V N 1.045 120.988 119.914 0.047 0.000 2.688 142 V HA -0.189 3.931 4.120 0.000 0.000 0.256 142 V C 2.461 178.669 176.094 0.189 0.000 1.084 142 V CA 1.603 63.993 62.300 0.151 0.000 1.103 142 V CB -1.366 30.518 31.823 0.102 0.000 0.688 142 V HN 0.473 nan 8.190 nan 0.000 0.480 143 R N -0.291 120.278 120.500 0.116 0.000 2.357 143 R HA 0.175 4.515 4.340 0.000 0.000 0.202 143 R C 2.046 178.403 176.300 0.096 0.000 1.047 143 R CA 1.335 57.489 56.100 0.090 0.000 1.034 143 R CB -0.518 29.812 30.300 0.050 0.000 0.875 143 R HN 0.470 nan 8.270 nan 0.000 0.473 144 M N -0.545 119.148 119.600 0.155 0.000 2.506 144 M HA 0.051 4.531 4.480 0.000 0.000 0.260 144 M C -0.246 176.018 176.300 -0.060 0.000 1.104 144 M CA 1.003 56.327 55.300 0.039 0.000 1.112 144 M CB 0.436 33.042 32.600 0.010 0.000 1.401 144 M HN 0.004 nan 8.290 nan 0.000 0.473 145 Y N -1.764 118.568 120.300 0.055 0.000 2.650 145 Y HA 0.482 5.032 4.550 0.000 0.000 0.331 145 Y C 0.389 176.317 175.900 0.046 0.000 1.082 145 Y CA -1.227 56.911 58.100 0.064 0.000 1.171 145 Y CB 1.125 39.643 38.460 0.097 0.000 1.326 145 Y HN -0.158 nan 8.280 nan 0.000 0.513 146 S N 0.000 115.825 115.700 0.209 0.000 2.498 146 S HA 0.000 4.470 4.470 0.000 0.000 0.327 146 S CA 0.000 58.269 58.200 0.115 0.000 1.107 146 S CB 0.000 63.244 63.200 0.073 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517