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 2uum_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.085 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 K N 2.538 122.884 120.400 -0.091 0.000 2.300 2 K HA 0.577 4.897 4.320 -0.000 0.000 0.264 2 K C -1.318 175.233 176.600 -0.082 0.000 1.083 2 K CA 0.062 56.304 56.287 -0.075 0.000 0.958 2 K CB 0.822 33.284 32.500 -0.063 0.000 1.318 2 K HN 0.631 nan 8.250 nan 0.000 0.448 3 T N 1.326 115.835 114.554 -0.075 0.000 2.956 3 T HA 0.368 4.718 4.350 -0.000 0.000 0.312 3 T C -2.276 172.378 174.700 -0.077 0.000 1.151 3 T CA -1.894 60.160 62.100 -0.076 0.000 1.024 3 T CB 1.689 70.507 68.868 -0.083 0.000 1.140 3 T HN 0.172 nan 8.240 nan 0.000 0.473 4 P HA -0.096 nan 4.420 nan 0.000 0.216 4 P C 1.782 179.014 177.300 -0.114 0.000 1.157 4 P CA 1.197 64.238 63.100 -0.098 0.000 0.880 4 P CB -0.003 31.624 31.700 -0.122 0.000 0.791 5 L N -1.279 119.860 121.223 -0.140 0.000 2.017 5 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 5 L C 2.585 179.407 176.870 -0.080 0.000 1.073 5 L CA 2.427 57.193 54.840 -0.123 0.000 0.745 5 L CB -1.866 40.119 42.059 -0.123 0.000 0.894 5 L HN 0.180 nan 8.230 nan 0.000 0.432 6 T N -3.781 110.729 114.554 -0.073 0.000 2.985 6 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 6 T C 1.628 176.295 174.700 -0.056 0.000 1.076 6 T CA 0.629 62.693 62.100 -0.060 0.000 1.135 6 T CB -0.092 68.740 68.868 -0.059 0.000 0.890 6 T HN 0.300 nan 8.240 nan 0.000 0.480 7 E N 1.275 121.441 120.200 -0.058 0.000 2.107 7 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 7 E C 2.670 179.243 176.600 -0.046 0.000 0.982 7 E CA 0.932 57.303 56.400 -0.049 0.000 0.809 7 E CB -0.338 29.334 29.700 -0.046 0.000 0.756 7 E HN 0.684 nan 8.360 nan 0.000 0.459 8 A N 1.224 124.013 122.820 -0.053 0.000 1.873 8 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 8 A C 2.544 180.102 177.584 -0.043 0.000 1.193 8 A CA 1.658 53.666 52.037 -0.048 0.000 0.629 8 A CB -0.841 18.123 19.000 -0.060 0.000 0.826 8 A HN 0.125 nan 8.150 nan 0.000 0.447 9 V N -0.405 119.481 119.914 -0.047 0.000 2.358 9 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 9 V C 2.769 178.836 176.094 -0.046 0.000 1.047 9 V CA 2.256 64.528 62.300 -0.046 0.000 1.035 9 V CB -0.897 30.898 31.823 -0.047 0.000 0.658 9 V HN 0.555 nan 8.190 nan 0.000 0.452 10 S N 0.117 115.791 115.700 -0.043 0.000 2.370 10 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 10 S C 2.010 176.589 174.600 -0.035 0.000 1.033 10 S CA 1.679 59.856 58.200 -0.039 0.000 1.011 10 S CB -0.256 62.922 63.200 -0.037 0.000 0.852 10 S HN 0.429 nan 8.310 nan 0.000 0.457 11 V N 2.063 121.959 119.914 -0.031 0.000 2.261 11 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 11 V C 2.664 178.743 176.094 -0.024 0.000 1.047 11 V CA 1.643 63.929 62.300 -0.024 0.000 1.015 11 V CB -1.462 30.349 31.823 -0.020 0.000 0.642 11 V HN 0.528 nan 8.190 nan 0.000 0.446 12 A N 0.381 123.185 122.820 -0.027 0.000 1.873 12 A HA -0.354 3.966 4.320 -0.000 0.000 0.218 12 A C 2.089 179.647 177.584 -0.043 0.000 1.193 12 A CA 2.476 54.496 52.037 -0.028 0.000 0.629 12 A CB -0.909 18.072 19.000 -0.032 0.000 0.826 12 A HN 0.567 nan 8.150 nan 0.000 0.447 13 D N -0.187 120.180 120.400 -0.054 0.000 2.104 13 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 13 D C 2.372 178.645 176.300 -0.046 0.000 0.994 13 D CA 2.202 56.165 54.000 -0.062 0.000 0.830 13 D CB -0.207 40.557 40.800 -0.061 0.000 0.959 13 D HN 0.493 nan 8.370 nan 0.000 0.452 14 S N -0.767 114.912 115.700 -0.035 0.000 2.419 14 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 14 S C 1.745 176.332 174.600 -0.021 0.000 1.019 14 S CA 1.002 59.186 58.200 -0.026 0.000 0.982 14 S CB -0.395 62.791 63.200 -0.022 0.000 0.789 14 S HN 0.367 nan 8.310 nan 0.000 0.490 15 Q N 0.325 120.113 119.800 -0.019 0.000 2.319 15 Q HA 0.349 4.689 4.340 -0.000 0.000 0.202 15 Q C 1.145 177.140 176.000 -0.009 0.000 0.896 15 Q CA 0.195 55.992 55.803 -0.010 0.000 0.942 15 Q CB 0.171 28.907 28.738 -0.004 0.000 1.083 15 Q HN 0.743 nan 8.270 nan 0.000 0.510 16 G N 1.849 110.634 108.800 -0.025 0.000 2.283 16 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.280 16 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.280 16 G C -0.228 174.659 174.900 -0.022 0.000 1.029 16 G CA 0.297 45.378 45.100 -0.033 0.000 0.840 16 G HN 0.205 nan 8.290 nan 0.000 0.505 17 R N -1.334 119.154 120.500 -0.019 0.000 2.589 17 R HA 0.612 4.952 4.340 -0.000 0.000 0.293 17 R C 0.171 176.479 176.300 0.014 0.000 0.963 17 R CA -0.923 55.201 56.100 0.040 0.000 0.905 17 R CB 0.869 31.200 30.300 0.052 0.000 1.144 17 R HN 0.083 nan 8.270 nan 0.000 0.459 18 F N 1.796 121.740 119.950 -0.011 0.000 2.539 18 F HA 0.055 4.582 4.527 0.000 0.000 0.340 18 F C 0.974 176.765 175.800 -0.015 0.000 1.185 18 F CA 0.067 58.060 58.000 -0.012 0.000 1.333 18 F CB 0.367 39.361 39.000 -0.011 0.000 1.152 18 F HN 0.179 nan 8.300 nan 0.000 0.602 19 L N 2.032 123.350 121.223 0.158 0.000 2.483 19 L HA 0.189 4.529 4.340 -0.000 0.000 0.276 19 L C 0.468 177.386 176.870 0.080 0.000 1.213 19 L CA 0.046 54.933 54.840 0.079 0.000 0.843 19 L CB 0.257 42.341 42.059 0.041 0.000 1.107 19 L HN 0.804 nan 8.230 nan 0.000 0.487 20 S N -0.868 114.855 115.700 0.038 0.000 2.900 20 S HA 0.308 4.778 4.470 -0.000 0.000 0.320 20 S C 0.895 175.497 174.600 0.004 0.000 1.130 20 S CA -0.081 58.134 58.200 0.026 0.000 0.863 20 S CB 1.119 64.336 63.200 0.028 0.000 1.295 20 S HN 0.640 nan 8.310 nan 0.000 0.596 21 S N 0.623 116.328 115.700 0.008 0.000 2.387 21 S HA -0.169 4.301 4.470 -0.000 0.000 0.230 21 S C 1.705 176.306 174.600 0.002 0.000 1.035 21 S CA 2.091 60.297 58.200 0.009 0.000 1.014 21 S CB -1.819 61.399 63.200 0.030 0.000 0.836 21 S HN 0.760 nan 8.310 nan 0.000 0.466 22 T N 2.506 117.064 114.554 0.006 0.000 2.622 22 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 22 T C 1.750 176.440 174.700 -0.016 0.000 1.047 22 T CA 1.984 64.086 62.100 0.004 0.000 1.159 22 T CB -0.602 68.269 68.868 0.004 0.000 0.863 22 T HN 0.591 nan 8.240 nan 0.000 0.422 23 E N 0.652 120.836 120.200 -0.027 0.000 2.153 23 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 23 E C 2.097 178.642 176.600 -0.091 0.000 0.988 23 E CA 0.610 56.981 56.400 -0.048 0.000 0.811 23 E CB -0.349 29.329 29.700 -0.036 0.000 0.746 23 E HN 0.504 nan 8.360 nan 0.000 0.466 24 I N 0.551 121.051 120.570 -0.117 0.000 2.315 24 I HA -0.288 3.881 4.170 -0.000 0.000 0.248 24 I C 2.165 178.078 176.117 -0.340 0.000 1.117 24 I CA 1.144 62.286 61.300 -0.263 0.000 1.404 24 I CB -0.277 37.564 38.000 -0.265 0.000 1.071 24 I HN 0.161 nan 8.210 nan 0.000 0.419 25 Q N 0.285 120.026 119.800 -0.098 0.000 2.084 25 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 25 Q C 2.416 178.447 176.000 0.052 0.000 0.978 25 Q CA 1.539 57.390 55.803 0.080 0.000 0.844 25 Q CB -0.119 28.689 28.738 0.115 0.000 0.898 25 Q HN 0.347 nan 8.270 nan 0.000 0.426 26 V N 1.047 120.948 119.914 -0.022 0.000 2.252 26 V HA -0.362 3.758 4.120 -0.000 0.000 0.249 26 V C 2.271 178.310 176.094 -0.092 0.000 1.056 26 V CA 2.026 64.299 62.300 -0.045 0.000 1.022 26 V CB -1.175 30.609 31.823 -0.066 0.000 0.641 26 V HN 0.463 nan 8.190 nan 0.000 0.445 27 A N -0.422 122.306 122.820 -0.152 0.000 1.883 27 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 27 A C 2.052 179.594 177.584 -0.069 0.000 1.186 27 A CA 1.966 53.853 52.037 -0.249 0.000 0.624 27 A CB -0.751 18.160 19.000 -0.150 0.000 0.822 27 A HN 0.423 nan 8.150 nan 0.000 0.444 28 F N 0.456 120.448 119.950 0.070 0.000 2.063 28 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 28 F C 2.711 178.541 175.800 0.050 0.000 1.109 28 F CA 0.860 58.926 58.000 0.111 0.000 1.212 28 F CB -1.424 37.622 39.000 0.077 0.000 0.973 28 F HN 0.264 nan 8.300 nan 0.000 0.480 29 G N -0.677 108.241 108.800 0.196 0.000 2.529 29 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.219 29 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.219 29 G C 1.759 176.672 174.900 0.021 0.000 1.177 29 G CA 1.364 46.512 45.100 0.081 0.000 0.773 29 G HN 0.297 nan 8.290 nan 0.000 0.573 30 R N -0.143 120.303 120.500 -0.091 0.000 2.073 30 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 30 R C 2.273 178.499 176.300 -0.122 0.000 1.134 30 R CA 1.509 57.493 56.100 -0.194 0.000 0.952 30 R CB -0.842 29.210 30.300 -0.412 0.000 0.850 30 R HN 0.319 nan 8.270 nan 0.000 0.433 31 F N 1.184 121.183 119.950 0.080 0.000 2.293 31 F HA 0.014 4.541 4.527 0.000 0.000 0.300 31 F C 2.516 178.357 175.800 0.068 0.000 1.086 31 F CA 1.272 59.319 58.000 0.078 0.000 1.375 31 F CB -0.550 38.513 39.000 0.105 0.000 1.045 31 F HN 0.107 nan 8.300 nan 0.000 0.516 32 R N 0.819 121.451 120.500 0.221 0.000 2.062 32 R HA -0.154 4.186 4.340 -0.000 0.000 0.226 32 R C 2.053 178.408 176.300 0.092 0.000 1.125 32 R CA 1.449 57.628 56.100 0.132 0.000 0.966 32 R CB -0.757 29.598 30.300 0.092 0.000 0.861 32 R HN 0.208 nan 8.270 nan 0.000 0.433 33 Q N 0.729 120.572 119.800 0.072 0.000 2.181 33 Q HA -0.044 4.296 4.340 -0.000 0.000 0.205 33 Q C 1.864 177.902 176.000 0.063 0.000 0.980 33 Q CA 2.181 58.014 55.803 0.050 0.000 0.862 33 Q CB -0.404 28.352 28.738 0.029 0.000 0.905 33 Q HN 0.462 nan 8.270 nan 0.000 0.429 34 A N 0.188 123.061 122.820 0.089 0.000 1.933 34 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 34 A C 2.278 179.914 177.584 0.086 0.000 1.175 34 A CA 2.355 54.451 52.037 0.098 0.000 0.628 34 A CB -1.148 17.945 19.000 0.155 0.000 0.814 34 A HN 0.470 nan 8.150 nan 0.000 0.444 35 K N -0.320 120.130 120.400 0.085 0.000 1.988 35 K HA -0.099 4.221 4.320 -0.000 0.000 0.221 35 K C 2.488 179.117 176.600 0.048 0.000 1.053 35 K CA 2.709 59.033 56.287 0.061 0.000 0.959 35 K CB -1.713 30.819 32.500 0.053 0.000 0.728 35 K HN 1.103 nan 8.250 nan 0.000 0.447 36 A N 0.751 123.596 122.820 0.041 0.000 1.869 36 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 36 A C 2.895 180.502 177.584 0.038 0.000 1.203 36 A CA 2.701 54.757 52.037 0.032 0.000 0.638 36 A CB -1.539 17.475 19.000 0.023 0.000 0.831 36 A HN 0.939 nan 8.150 nan 0.000 0.450 37 G N -0.425 108.406 108.800 0.051 0.000 2.529 37 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 37 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 37 G C 1.387 176.323 174.900 0.060 0.000 1.177 37 G CA 1.358 46.497 45.100 0.066 0.000 0.773 37 G HN 0.337 nan 8.290 nan 0.000 0.573 38 L N 1.201 122.460 121.223 0.059 0.000 1.989 38 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 38 L C 2.714 179.610 176.870 0.044 0.000 1.071 38 L CA 2.075 56.947 54.840 0.054 0.000 0.749 38 L CB -1.329 40.763 42.059 0.056 0.000 0.890 38 L HN 0.535 nan 8.230 nan 0.000 0.431 39 E N -0.069 120.154 120.200 0.038 0.000 2.070 39 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 39 E C 2.060 178.676 176.600 0.026 0.000 1.004 39 E CA 1.772 58.191 56.400 0.031 0.000 0.805 39 E CB 0.059 29.775 29.700 0.026 0.000 0.744 39 E HN 0.404 nan 8.360 nan 0.000 0.451 40 A N 1.461 124.295 122.820 0.023 0.000 1.877 40 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 40 A C 2.496 180.091 177.584 0.018 0.000 1.186 40 A CA 2.278 54.321 52.037 0.009 0.000 0.620 40 A CB -0.907 18.095 19.000 0.002 0.000 0.822 40 A HN 0.469 nan 8.150 nan 0.000 0.443 41 A N -0.471 122.372 122.820 0.037 0.000 1.902 41 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 41 A C 2.109 179.718 177.584 0.041 0.000 1.181 41 A CA 2.056 54.120 52.037 0.045 0.000 0.623 41 A CB -0.490 18.547 19.000 0.061 0.000 0.818 41 A HN 0.533 nan 8.150 nan 0.000 0.443 42 K N -0.475 119.949 120.400 0.040 0.000 2.020 42 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 42 K C 2.297 178.918 176.600 0.034 0.000 1.050 42 K CA 1.486 57.794 56.287 0.037 0.000 0.929 42 K CB -0.363 32.157 32.500 0.033 0.000 0.714 42 K HN 0.454 nan 8.250 nan 0.000 0.443 43 A N 0.913 123.751 122.820 0.030 0.000 1.877 43 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 43 A C 2.120 179.727 177.584 0.039 0.000 1.186 43 A CA 1.414 53.470 52.037 0.032 0.000 0.620 43 A CB -0.693 18.323 19.000 0.027 0.000 0.822 43 A HN 0.229 nan 8.150 nan 0.000 0.443 44 L N -0.817 120.428 121.223 0.036 0.000 2.046 44 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 44 L C 2.817 179.715 176.870 0.047 0.000 1.077 44 L CA 1.783 56.652 54.840 0.048 0.000 0.747 44 L CB -0.920 41.163 42.059 0.040 0.000 0.896 44 L HN 0.356 nan 8.230 nan 0.000 0.432 45 T N -0.955 113.622 114.554 0.039 0.000 2.720 45 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 45 T C 2.084 176.807 174.700 0.038 0.000 1.037 45 T CA 1.788 63.910 62.100 0.037 0.000 1.144 45 T CB -0.234 68.658 68.868 0.039 0.000 0.864 45 T HN 0.514 nan 8.240 nan 0.000 0.444 46 S N 0.948 116.671 115.700 0.038 0.000 2.453 46 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 46 S C 1.661 176.285 174.600 0.040 0.000 1.005 46 S CA 0.631 58.852 58.200 0.036 0.000 0.949 46 S CB -0.237 62.982 63.200 0.032 0.000 0.774 46 S HN 0.433 nan 8.310 nan 0.000 0.510 47 K N 0.988 121.417 120.400 0.047 0.000 2.417 47 K HA 0.397 4.717 4.320 -0.000 0.000 0.196 47 K C 2.012 178.648 176.600 0.060 0.000 1.023 47 K CA 0.335 56.655 56.287 0.055 0.000 1.122 47 K CB -0.112 32.428 32.500 0.066 0.000 0.850 47 K HN 0.453 nan 8.250 nan 0.000 0.521 48 A N 2.470 125.321 122.820 0.052 0.000 1.873 48 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 48 A C 1.607 179.221 177.584 0.050 0.000 1.269 48 A CA 2.285 54.353 52.037 0.051 0.000 0.671 48 A CB -0.557 18.467 19.000 0.040 0.000 0.842 48 A HN 0.245 nan 8.150 nan 0.000 0.460 49 D N -0.860 119.563 120.400 0.039 0.000 2.123 49 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 49 D C 2.311 178.633 176.300 0.035 0.000 0.992 49 D CA 1.666 55.684 54.000 0.030 0.000 0.833 49 D CB -0.457 40.357 40.800 0.024 0.000 0.954 49 D HN 0.492 nan 8.370 nan 0.000 0.455 50 S N -0.115 115.614 115.700 0.049 0.000 2.355 50 S HA -0.069 4.401 4.470 -0.000 0.000 0.222 50 S C 2.194 176.855 174.600 0.100 0.000 1.031 50 S CA 0.469 58.706 58.200 0.062 0.000 0.993 50 S CB -0.305 62.933 63.200 0.064 0.000 0.859 50 S HN 0.165 nan 8.310 nan 0.000 0.453 51 L N 0.904 122.203 121.223 0.127 0.000 2.042 51 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 51 L C 2.466 179.423 176.870 0.145 0.000 1.076 51 L CA 1.444 56.409 54.840 0.209 0.000 0.749 51 L CB -0.561 41.600 42.059 0.170 0.000 0.893 51 L HN 0.385 nan 8.230 nan 0.000 0.432 52 I N -0.838 119.771 120.570 0.064 0.000 2.142 52 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 52 I C 2.636 178.704 176.117 -0.080 0.000 1.078 52 I CA 1.483 62.785 61.300 0.003 0.000 1.343 52 I CB -0.395 37.608 38.000 0.006 0.000 1.046 52 I HN 0.207 nan 8.210 nan 0.000 0.405 53 S N 1.089 116.751 115.700 -0.063 0.000 2.359 53 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 53 S C 2.196 176.666 174.600 -0.216 0.000 1.035 53 S CA 1.387 59.524 58.200 -0.104 0.000 1.018 53 S CB -1.270 61.900 63.200 -0.051 0.000 0.876 53 S HN 0.627 nan 8.310 nan 0.000 0.448 54 G N 1.786 110.459 108.800 -0.212 0.000 2.476 54 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 54 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 54 G C 1.602 175.782 174.900 -1.200 0.000 1.164 54 G CA 1.176 45.980 45.100 -0.494 0.000 0.768 54 G HN 0.638 nan 8.290 nan 0.000 0.560 55 A N 1.275 123.516 122.820 -0.966 0.000 1.845 55 A HA 0.218 4.538 4.320 -0.000 0.000 0.215 55 A C 2.899 180.147 177.584 -0.560 0.000 1.195 55 A CA 2.653 54.258 52.037 -0.721 0.000 0.616 55 A CB -1.114 17.791 19.000 -0.158 0.000 0.832 55 A HN 0.989 nan 8.150 nan 0.000 0.443 56 A N -1.175 121.349 122.820 -0.493 0.000 1.903 56 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 56 A C 2.165 179.135 177.584 -1.023 0.000 1.191 56 A CA 2.497 54.099 52.037 -0.724 0.000 0.638 56 A CB -0.673 18.005 19.000 -0.537 0.000 0.823 56 A HN 0.533 nan 8.150 nan 0.000 0.451 57 Q N -0.413 119.028 119.800 -0.598 0.000 2.096 57 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 57 Q C 2.129 177.932 176.000 -0.328 0.000 0.982 57 Q CA 2.200 57.794 55.803 -0.348 0.000 0.850 57 Q CB -0.715 27.898 28.738 -0.208 0.000 0.901 57 Q HN 0.603 nan 8.270 nan 0.000 0.422 58 A N -0.785 121.780 122.820 -0.424 0.000 1.902 58 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 58 A C 2.278 179.739 177.584 -0.205 0.000 1.181 58 A CA 1.725 53.596 52.037 -0.276 0.000 0.623 58 A CB -0.850 17.987 19.000 -0.271 0.000 0.818 58 A HN 0.260 nan 8.150 nan 0.000 0.443 59 V N -1.042 118.707 119.914 -0.275 0.000 2.295 59 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 59 V C 2.426 178.487 176.094 -0.055 0.000 1.049 59 V CA 1.935 64.160 62.300 -0.125 0.000 1.024 59 V CB -1.196 30.475 31.823 -0.254 0.000 0.648 59 V HN 0.646 nan 8.190 nan 0.000 0.447 60 Y N 0.806 121.012 120.300 -0.156 0.000 2.256 60 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 60 Y C 2.520 178.328 175.900 -0.154 0.000 1.155 60 Y CA 0.763 58.754 58.100 -0.182 0.000 1.203 60 Y CB -1.100 37.254 38.460 -0.176 0.000 0.980 60 Y HN 0.332 nan 8.280 nan 0.000 0.530 61 N N 0.228 118.920 118.700 -0.014 0.000 2.171 61 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 61 N C 1.926 177.357 175.510 -0.132 0.000 1.021 61 N CA 1.168 54.181 53.050 -0.063 0.000 0.854 61 N CB -0.229 38.215 38.487 -0.072 0.000 0.994 61 N HN 0.296 nan 8.380 nan 0.000 0.426 62 K N -0.054 120.204 120.400 -0.237 0.000 2.148 62 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 62 K C -0.311 175.885 176.600 -0.673 0.000 1.050 62 K CA 1.026 57.008 56.287 -0.509 0.000 0.942 62 K CB 0.053 32.109 32.500 -0.739 0.000 0.724 62 K HN -0.010 nan 8.250 nan 0.000 0.446 63 F N 0.203 120.103 119.950 -0.083 0.000 2.531 63 F HA 0.353 4.880 4.527 -0.000 0.000 0.333 63 F C -2.167 173.412 175.800 -0.367 0.000 1.292 63 F CA -2.560 55.318 58.000 -0.203 0.000 1.184 63 F CB 1.593 40.350 39.000 -0.405 0.000 1.426 63 F HN -0.043 nan 8.300 nan 0.000 0.559 64 P HA -0.217 nan 4.420 nan 0.000 0.219 64 P C 1.633 178.868 177.300 -0.109 0.000 1.146 64 P CA 1.412 64.475 63.100 -0.061 0.000 0.808 64 P CB -0.231 31.468 31.700 -0.001 0.000 0.779 65 Y N -0.334 119.959 120.300 -0.011 0.000 2.298 65 Y HA -0.190 4.360 4.550 0.000 0.000 0.287 65 Y C 1.871 177.645 175.900 -0.211 0.000 1.164 65 Y CA 1.527 59.569 58.100 -0.097 0.000 1.229 65 Y CB -2.521 35.905 38.460 -0.056 0.000 0.977 65 Y HN -0.022 nan 8.280 nan 0.000 0.538 66 T N -2.905 111.283 114.554 -0.610 0.000 3.085 66 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 66 T C 1.330 175.821 174.700 -0.349 0.000 1.127 66 T CA 0.928 62.732 62.100 -0.493 0.000 1.103 66 T CB -0.831 67.573 68.868 -0.774 0.000 0.921 66 T HN 0.597 nan 8.240 nan 0.000 0.510 67 T N -0.603 113.746 114.554 -0.343 0.000 3.086 67 T HA 0.239 4.589 4.350 -0.000 0.000 0.250 67 T C 1.169 175.726 174.700 -0.238 0.000 1.074 67 T CA 0.022 61.903 62.100 -0.363 0.000 0.988 67 T CB -0.148 68.484 68.868 -0.394 0.000 0.988 67 T HN 0.656 nan 8.240 nan 0.000 0.530 68 Q N -0.447 119.233 119.800 -0.199 0.000 1.988 68 Q HA 0.429 4.769 4.340 -0.000 0.000 0.202 68 Q C 0.147 176.056 176.000 -0.152 0.000 0.760 68 Q CA -0.363 55.352 55.803 -0.146 0.000 0.940 68 Q CB -0.001 28.672 28.738 -0.109 0.000 1.214 68 Q HN 0.327 nan 8.270 nan 0.000 0.432 69 M N 2.282 121.723 119.600 -0.264 0.000 2.217 69 M HA 0.218 4.698 4.480 -0.000 0.000 0.354 69 M C -0.055 176.155 176.300 -0.149 0.000 1.225 69 M CA -0.154 54.953 55.300 -0.322 0.000 1.137 69 M CB 0.882 33.005 32.600 -0.794 0.000 1.576 69 M HN 0.132 nan 8.290 nan 0.000 0.461 70 Q N 1.588 121.363 119.800 -0.041 0.000 2.454 70 Q HA 0.502 4.842 4.340 -0.000 0.000 0.247 70 Q C 0.369 176.476 176.000 0.178 0.000 1.028 70 Q CA 0.413 56.245 55.803 0.049 0.000 0.910 70 Q CB 0.835 29.595 28.738 0.037 0.000 1.276 70 Q HN 0.966 nan 8.270 nan 0.000 0.489 71 G N 1.494 110.405 108.800 0.185 0.000 2.592 71 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.685 71 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.685 71 G C -2.244 172.787 174.900 0.218 0.000 1.278 71 G CA -0.491 44.742 45.100 0.223 0.000 0.822 71 G HN 0.400 nan 8.290 nan 0.000 0.652 72 P HA -0.050 nan 4.420 nan 0.000 0.226 72 P C 1.302 178.657 177.300 0.093 0.000 1.153 72 P CA 1.236 64.405 63.100 0.115 0.000 0.777 72 P CB -0.003 31.768 31.700 0.118 0.000 0.794 73 N N -1.179 117.533 118.700 0.019 0.000 2.461 73 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 73 N C 0.105 175.483 175.510 -0.221 0.000 1.134 73 N CA 0.264 53.260 53.050 -0.090 0.000 0.878 73 N CB -0.628 37.760 38.487 -0.164 0.000 0.972 73 N HN 0.196 nan 8.380 nan 0.000 0.456 74 Y N -0.394 119.965 120.300 0.098 0.000 2.675 74 Y HA 0.672 5.222 4.550 -0.000 0.000 0.328 74 Y C 0.357 176.200 175.900 -0.095 0.000 1.092 74 Y CA -1.389 56.686 58.100 -0.041 0.000 1.190 74 Y CB 1.202 39.644 38.460 -0.030 0.000 1.350 74 Y HN 0.010 nan 8.280 nan 0.000 0.525 75 A N -0.141 122.681 122.820 0.003 0.000 3.113 75 A HA 0.625 4.945 4.320 -0.000 0.000 0.307 75 A C 0.755 178.210 177.584 -0.215 0.000 1.025 75 A CA 0.198 52.159 52.037 -0.127 0.000 1.012 75 A CB -0.883 18.000 19.000 -0.195 0.000 1.085 75 A HN 0.769 nan 8.150 nan 0.000 0.519 76 A N 0.166 122.919 122.820 -0.112 0.000 2.169 76 A HA 0.320 4.640 4.320 -0.000 0.000 0.212 76 A C 0.736 178.259 177.584 -0.100 0.000 1.153 76 A CA 1.049 53.010 52.037 -0.127 0.000 0.756 76 A CB -0.147 18.802 19.000 -0.084 0.000 0.813 76 A HN 0.624 nan 8.150 nan 0.000 0.471 77 D N -3.242 117.114 120.400 -0.073 0.000 2.585 77 D HA 0.354 4.994 4.640 -0.000 0.000 0.254 77 D C 0.628 176.892 176.300 -0.061 0.000 1.067 77 D CA -0.689 53.277 54.000 -0.056 0.000 1.090 77 D CB 0.280 41.066 40.800 -0.024 0.000 1.408 77 D HN -0.159 nan 8.370 nan 0.000 0.554 78 Q N -0.120 119.654 119.800 -0.044 0.000 2.061 78 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 78 Q C 2.025 178.011 176.000 -0.023 0.000 0.984 78 Q CA 1.901 57.683 55.803 -0.035 0.000 0.846 78 Q CB -0.190 28.533 28.738 -0.024 0.000 0.902 78 Q HN 0.551 nan 8.270 nan 0.000 0.421 79 R N -0.806 119.686 120.500 -0.014 0.000 2.094 79 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 79 R C 2.054 178.352 176.300 -0.003 0.000 1.137 79 R CA 1.824 57.922 56.100 -0.004 0.000 0.943 79 R CB -0.939 29.365 30.300 0.006 0.000 0.850 79 R HN 0.444 nan 8.270 nan 0.000 0.433 80 G N 1.014 109.812 108.800 -0.004 0.000 2.459 80 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 80 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 80 G C 1.378 176.275 174.900 -0.005 0.000 1.183 80 G CA 0.947 46.046 45.100 -0.001 0.000 0.776 80 G HN 0.350 nan 8.290 nan 0.000 0.552 81 K N 0.301 120.684 120.400 -0.029 0.000 2.103 81 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 81 K C 2.138 178.761 176.600 0.038 0.000 1.048 81 K CA 1.376 57.672 56.287 0.016 0.000 0.930 81 K CB -0.110 32.365 32.500 -0.041 0.000 0.716 81 K HN 0.194 nan 8.250 nan 0.000 0.444 82 D N 0.715 121.117 120.400 0.004 0.000 2.117 82 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 82 D C 1.817 178.101 176.300 -0.026 0.000 0.982 82 D CA 0.993 54.987 54.000 -0.010 0.000 0.828 82 D CB 0.023 40.814 40.800 -0.015 0.000 0.967 82 D HN 0.029 nan 8.370 nan 0.000 0.464 83 K N 0.536 120.925 120.400 -0.018 0.000 2.026 83 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 83 K C 2.324 178.910 176.600 -0.023 0.000 1.048 83 K CA 0.429 56.698 56.287 -0.031 0.000 0.929 83 K CB -1.018 31.477 32.500 -0.007 0.000 0.713 83 K HN 0.222 nan 8.250 nan 0.000 0.439 84 C N 0.961 120.269 119.300 0.013 0.000 2.425 84 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 84 C C 2.796 177.774 174.990 -0.020 0.000 1.280 84 C CA 1.046 60.074 59.018 0.017 0.000 1.744 84 C CB -0.900 26.867 27.740 0.045 0.000 1.989 84 C HN 0.510 nan 8.230 nan 0.000 0.491 85 A N 0.283 123.085 122.820 -0.029 0.000 1.897 85 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 85 A C 2.404 179.931 177.584 -0.095 0.000 1.181 85 A CA 1.471 53.475 52.037 -0.055 0.000 0.620 85 A CB -0.795 18.183 19.000 -0.037 0.000 0.821 85 A HN 0.702 nan 8.150 nan 0.000 0.443 86 R N -0.121 120.287 120.500 -0.154 0.000 2.096 86 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 86 R C 1.469 177.442 176.300 -0.545 0.000 1.139 86 R CA 2.218 58.106 56.100 -0.353 0.000 0.952 86 R CB -0.487 29.596 30.300 -0.361 0.000 0.854 86 R HN 0.465 nan 8.270 nan 0.000 0.436 87 D N 0.435 120.675 120.400 -0.266 0.000 2.084 87 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 87 D C 1.963 178.410 176.300 0.245 0.000 0.990 87 D CA 1.447 55.444 54.000 -0.005 0.000 0.826 87 D CB -0.314 40.692 40.800 0.344 0.000 0.971 87 D HN 0.325 nan 8.370 nan 0.000 0.453 88 I N 0.934 121.630 120.570 0.210 0.000 2.248 88 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 88 I C 2.491 178.720 176.117 0.187 0.000 1.107 88 I CA 1.396 62.828 61.300 0.220 0.000 1.373 88 I CB -0.595 37.443 38.000 0.065 0.000 1.055 88 I HN 0.041 nan 8.210 nan 0.000 0.418 89 G N 0.301 109.139 108.800 0.064 0.000 2.446 89 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 89 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 89 G C 1.461 176.465 174.900 0.174 0.000 1.168 89 G CA 0.624 45.764 45.100 0.066 0.000 0.771 89 G HN 0.202 nan 8.290 nan 0.000 0.551 90 Y N 0.180 120.506 120.300 0.044 0.000 2.081 90 Y HA -0.137 4.413 4.550 -0.000 0.000 0.280 90 Y C 2.670 178.535 175.900 -0.058 0.000 1.163 90 Y CA 0.553 58.629 58.100 -0.041 0.000 1.135 90 Y CB -1.388 37.028 38.460 -0.074 0.000 0.970 90 Y HN 0.288 nan 8.280 nan 0.000 0.498 91 Y N -0.885 119.523 120.300 0.179 0.000 2.081 91 Y HA -0.278 4.272 4.550 -0.000 0.000 0.280 91 Y C 2.551 178.492 175.900 0.070 0.000 1.163 91 Y CA 1.517 59.687 58.100 0.117 0.000 1.135 91 Y CB -0.911 37.633 38.460 0.140 0.000 0.970 91 Y HN 0.076 nan 8.280 nan 0.000 0.498 92 L N 0.422 121.782 121.223 0.229 0.000 2.012 92 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 92 L C 2.532 179.401 176.870 -0.001 0.000 1.073 92 L CA 1.850 56.764 54.840 0.122 0.000 0.748 92 L CB -0.731 41.392 42.059 0.106 0.000 0.891 92 L HN 0.119 nan 8.230 nan 0.000 0.431 93 R N -1.413 119.045 120.500 -0.070 0.000 2.083 93 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 93 R C 2.190 178.158 176.300 -0.553 0.000 1.137 93 R CA 1.886 57.798 56.100 -0.314 0.000 0.951 93 R CB -0.147 29.965 30.300 -0.315 0.000 0.851 93 R HN 0.280 nan 8.270 nan 0.000 0.434 94 M N 0.097 119.500 119.600 -0.329 0.000 2.073 94 M HA -0.167 4.313 4.480 -0.000 0.000 0.258 94 M C 2.336 178.567 176.300 -0.115 0.000 1.070 94 M CA 1.447 56.634 55.300 -0.189 0.000 1.103 94 M CB -0.970 31.596 32.600 -0.057 0.000 1.321 94 M HN 0.094 nan 8.290 nan 0.000 0.405 95 V N 0.706 120.599 119.914 -0.035 0.000 2.469 95 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 95 V C 2.721 178.791 176.094 -0.041 0.000 1.064 95 V CA 2.231 64.532 62.300 0.002 0.000 1.066 95 V CB -1.729 30.169 31.823 0.125 0.000 0.667 95 V HN 0.679 nan 8.190 nan 0.000 0.461 96 T N -1.966 112.552 114.554 -0.059 0.000 2.701 96 T HA -0.251 4.099 4.350 -0.000 0.000 0.263 96 T C 1.902 176.640 174.700 0.064 0.000 1.040 96 T CA 1.661 63.754 62.100 -0.011 0.000 1.147 96 T CB -0.583 68.274 68.868 -0.018 0.000 0.865 96 T HN 0.355 nan 8.240 nan 0.000 0.426 97 Y N 1.376 121.645 120.300 -0.052 0.000 2.151 97 Y HA -0.088 4.462 4.550 -0.000 0.000 0.284 97 Y C 3.293 179.096 175.900 -0.163 0.000 1.166 97 Y CA -0.260 57.801 58.100 -0.065 0.000 1.163 97 Y CB -1.578 36.872 38.460 -0.018 0.000 0.974 97 Y HN 0.372 nan 8.280 nan 0.000 0.511 98 C N -0.259 118.949 119.300 -0.154 0.000 2.413 98 C HA -0.194 4.266 4.460 -0.000 0.000 0.276 98 C C 2.938 177.656 174.990 -0.453 0.000 1.248 98 C CA 0.782 59.450 59.018 -0.582 0.000 1.742 98 C CB -1.514 25.405 27.740 -1.368 0.000 2.017 98 C HN 0.485 nan 8.230 nan 0.000 0.481 99 L N 0.419 121.523 121.223 -0.199 0.000 2.012 99 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 99 L C 2.573 179.474 176.870 0.052 0.000 1.073 99 L CA 1.368 56.252 54.840 0.073 0.000 0.748 99 L CB -0.583 41.544 42.059 0.113 0.000 0.891 99 L HN 0.329 nan 8.230 nan 0.000 0.431 100 I N 0.099 120.692 120.570 0.038 0.000 2.142 100 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 100 I C 2.684 178.810 176.117 0.016 0.000 1.078 100 I CA 1.715 63.041 61.300 0.044 0.000 1.343 100 I CB -1.160 36.874 38.000 0.058 0.000 1.046 100 I HN 0.219 nan 8.210 nan 0.000 0.405 101 A N 0.068 122.876 122.820 -0.020 0.000 2.119 101 A HA 0.210 4.530 4.320 -0.000 0.000 0.216 101 A C 1.863 179.424 177.584 -0.039 0.000 1.152 101 A CA 1.055 53.065 52.037 -0.044 0.000 0.708 101 A CB -0.651 18.304 19.000 -0.076 0.000 0.805 101 A HN 0.634 nan 8.150 nan 0.000 0.460 102 G N -2.348 106.449 108.800 -0.005 0.000 2.182 102 G HA2 0.286 4.246 3.960 -0.000 0.000 0.248 102 G HA3 0.286 4.246 3.960 -0.000 0.000 0.248 102 G C 0.600 175.543 174.900 0.071 0.000 1.042 102 G CA 0.426 45.556 45.100 0.049 0.000 0.775 102 G HN 1.963 nan 8.290 nan 0.000 0.501 103 G N -2.494 106.330 108.800 0.040 0.000 2.349 103 G HA2 0.666 4.626 3.960 -0.000 0.000 0.294 103 G HA3 0.666 4.626 3.960 -0.000 0.000 0.294 103 G C 0.649 175.464 174.900 -0.142 0.000 1.380 103 G CA 0.862 45.988 45.100 0.043 0.000 0.811 103 G HN 1.366 nan 8.290 nan 0.000 0.519 104 T N -1.916 112.555 114.554 -0.138 0.000 3.072 104 T HA 0.144 4.494 4.350 -0.000 0.000 0.266 104 T C 2.412 176.986 174.700 -0.209 0.000 1.127 104 T CA 1.870 63.796 62.100 -0.290 0.000 1.107 104 T CB -0.242 68.271 68.868 -0.591 0.000 0.910 104 T HN 1.358 nan 8.240 nan 0.000 0.513 105 G N 2.991 111.687 108.800 -0.174 0.000 2.599 105 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 105 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 105 G C -0.525 174.234 174.900 -0.236 0.000 1.193 105 G CA 1.063 46.061 45.100 -0.170 0.000 0.778 105 G HN 0.476 nan 8.290 nan 0.000 0.589 106 P HA -0.070 nan 4.420 nan 0.000 0.216 106 P C 2.018 179.195 177.300 -0.205 0.000 1.150 106 P CA 1.129 64.054 63.100 -0.292 0.000 0.837 106 P CB -0.105 31.600 31.700 0.008 0.000 0.786 107 M N -0.874 118.672 119.600 -0.090 0.000 2.200 107 M HA -0.124 4.356 4.480 -0.000 0.000 0.265 107 M C 1.171 177.463 176.300 -0.013 0.000 1.066 107 M CA 1.766 57.059 55.300 -0.011 0.000 1.127 107 M CB -0.356 32.275 32.600 0.052 0.000 1.379 107 M HN -0.192 nan 8.290 nan 0.000 0.420 108 D N 0.401 120.787 120.400 -0.022 0.000 2.117 108 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 108 D C 1.757 178.002 176.300 -0.091 0.000 0.987 108 D CA 1.498 55.499 54.000 0.002 0.000 0.829 108 D CB -0.164 40.634 40.800 -0.004 0.000 0.961 108 D HN 0.545 nan 8.370 nan 0.000 0.460 109 E N -1.167 118.888 120.200 -0.242 0.000 2.086 109 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 109 E C 1.504 177.989 176.600 -0.191 0.000 0.975 109 E CA 0.560 56.779 56.400 -0.301 0.000 0.813 109 E CB 0.126 29.503 29.700 -0.540 0.000 0.768 109 E HN 0.242 nan 8.360 nan 0.000 0.457 110 Y N -0.583 119.691 120.300 -0.043 0.000 2.476 110 Y HA 0.165 4.715 4.550 -0.000 0.000 0.283 110 Y C 1.777 177.611 175.900 -0.109 0.000 1.109 110 Y CA 0.317 58.373 58.100 -0.072 0.000 1.246 110 Y CB 0.076 38.500 38.460 -0.060 0.000 1.068 110 Y HN 0.102 nan 8.280 nan 0.000 0.552 111 L N -1.933 119.301 121.223 0.018 0.000 2.641 111 L HA 0.127 4.467 4.340 -0.000 0.000 0.207 111 L C 1.738 178.561 176.870 -0.079 0.000 1.049 111 L CA 0.338 55.126 54.840 -0.086 0.000 0.866 111 L CB -0.040 41.897 42.059 -0.202 0.000 1.264 111 L HN -0.146 nan 8.230 nan 0.000 0.483 112 I N 1.648 122.196 120.570 -0.038 0.000 2.252 112 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 112 I C 1.469 177.574 176.117 -0.020 0.000 1.102 112 I CA 0.921 62.210 61.300 -0.018 0.000 1.385 112 I CB -1.473 36.545 38.000 0.029 0.000 1.064 112 I HN 0.241 nan 8.210 nan 0.000 0.414 113 A N 0.680 123.491 122.820 -0.016 0.000 2.444 113 A HA 0.435 4.755 4.320 -0.000 0.000 0.273 113 A C 1.377 178.955 177.584 -0.010 0.000 1.136 113 A CA 0.667 52.697 52.037 -0.013 0.000 0.799 113 A CB -0.388 18.604 19.000 -0.014 0.000 1.081 113 A HN 0.760 nan 8.150 nan 0.000 0.509 114 G N 2.182 110.977 108.800 -0.008 0.000 2.194 114 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 114 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 114 G C 0.917 175.817 174.900 0.000 0.000 0.987 114 G CA 0.518 45.618 45.100 0.001 0.000 0.635 114 G HN 0.965 nan 8.290 nan 0.000 0.520 115 I N 2.048 122.609 120.570 -0.016 0.000 2.151 115 I HA -0.088 4.082 4.170 -0.000 0.000 0.243 115 I C 2.260 178.370 176.117 -0.013 0.000 1.080 115 I CA 2.654 63.938 61.300 -0.025 0.000 1.339 115 I CB -0.250 37.725 38.000 -0.042 0.000 1.039 115 I HN 0.266 nan 8.210 nan 0.000 0.409 116 D N 0.145 120.537 120.400 -0.014 0.000 2.158 116 D HA -0.223 4.417 4.640 -0.000 0.000 0.197 116 D C 2.150 178.450 176.300 -0.000 0.000 0.995 116 D CA 1.393 55.385 54.000 -0.013 0.000 0.846 116 D CB -0.166 40.624 40.800 -0.017 0.000 0.941 116 D HN 0.468 nan 8.370 nan 0.000 0.456 117 E N -0.056 120.152 120.200 0.012 0.000 2.072 117 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 117 E C 2.274 178.911 176.600 0.061 0.000 0.982 117 E CA 0.242 56.656 56.400 0.023 0.000 0.803 117 E CB -0.038 29.676 29.700 0.023 0.000 0.755 117 E HN 0.266 nan 8.360 nan 0.000 0.453 118 I N 1.247 121.872 120.570 0.092 0.000 2.142 118 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 118 I C 1.784 178.022 176.117 0.202 0.000 1.078 118 I CA 0.944 62.364 61.300 0.199 0.000 1.343 118 I CB -0.254 37.825 38.000 0.132 0.000 1.046 118 I HN 0.120 nan 8.210 nan 0.000 0.405 119 N N 0.459 119.212 118.700 0.087 0.000 2.104 119 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 119 N C 1.893 177.417 175.510 0.023 0.000 1.024 119 N CA 1.033 54.115 53.050 0.053 0.000 0.853 119 N CB -0.467 38.011 38.487 -0.015 0.000 1.008 119 N HN 0.303 nan 8.380 nan 0.000 0.424 120 R N 0.700 121.203 120.500 0.005 0.000 2.075 120 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 120 R C 1.818 178.098 176.300 -0.032 0.000 1.140 120 R CA 1.739 57.826 56.100 -0.022 0.000 0.928 120 R CB -0.690 29.595 30.300 -0.024 0.000 0.834 120 R HN 0.154 nan 8.270 nan 0.000 0.429 121 T N 0.554 115.087 114.554 -0.034 0.000 2.635 121 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 121 T C 1.351 175.863 174.700 -0.313 0.000 1.040 121 T CA 1.808 63.806 62.100 -0.170 0.000 1.156 121 T CB -0.272 68.475 68.868 -0.202 0.000 0.863 121 T HN 0.217 nan 8.240 nan 0.000 0.430 122 F N 0.778 120.722 119.950 -0.010 0.000 2.765 122 F HA 0.276 4.803 4.527 0.000 0.000 0.302 122 F C 1.103 176.888 175.800 -0.026 0.000 1.111 122 F CA -0.114 57.884 58.000 -0.004 0.000 1.359 122 F CB -0.283 38.729 39.000 0.021 0.000 1.097 122 F HN 0.134 nan 8.300 nan 0.000 0.577 123 E N 0.868 121.103 120.200 0.058 0.000 2.389 123 E HA -0.219 4.131 4.350 -0.000 0.000 0.243 123 E C -0.631 175.916 176.600 -0.088 0.000 1.154 123 E CA -0.056 56.326 56.400 -0.029 0.000 0.723 123 E CB -1.473 28.204 29.700 -0.037 0.000 1.261 123 E HN 0.342 nan 8.360 nan 0.000 0.390 124 L N 0.355 121.542 121.223 -0.061 0.000 2.334 124 L HA 0.367 4.707 4.340 -0.000 0.000 0.277 124 L C 0.688 177.248 176.870 -0.516 0.000 1.075 124 L CA -0.459 54.269 54.840 -0.187 0.000 0.804 124 L CB 1.673 43.834 42.059 0.171 0.000 1.174 124 L HN -0.014 nan 8.230 nan 0.000 0.438 125 S N 2.687 117.562 115.700 -1.375 0.000 2.438 125 S HA 0.364 4.834 4.470 -0.000 0.000 0.293 125 S C -1.744 172.446 174.600 -0.682 0.000 1.141 125 S CA -1.467 56.023 58.200 -1.184 0.000 1.080 125 S CB 1.354 63.459 63.200 -1.824 0.000 0.978 125 S HN 0.355 nan 8.310 nan 0.000 0.479 126 P HA -0.069 nan 4.420 nan 0.000 0.218 126 P C 1.426 178.709 177.300 -0.029 0.000 1.148 126 P CA 0.971 64.047 63.100 -0.041 0.000 0.822 126 P CB 0.065 31.732 31.700 -0.055 0.000 0.784 127 S N -1.517 114.080 115.700 -0.172 0.000 2.374 127 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 127 S C 1.540 176.176 174.600 0.060 0.000 1.037 127 S CA 1.169 59.342 58.200 -0.044 0.000 1.024 127 S CB -0.985 62.163 63.200 -0.087 0.000 0.861 127 S HN 0.227 nan 8.310 nan 0.000 0.456 128 W N 0.853 121.957 121.300 -0.327 0.000 2.333 128 W HA -0.064 4.596 4.660 -0.000 0.000 0.316 128 W C 2.134 178.528 176.519 -0.208 0.000 1.215 128 W CA 0.326 57.448 57.345 -0.372 0.000 1.278 128 W CB -1.797 27.331 29.460 -0.553 0.000 1.154 128 W HN 0.391 nan 8.180 nan 0.000 0.486 129 Y N 0.106 120.477 120.300 0.118 0.000 2.181 129 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 129 Y C 2.539 178.377 175.900 -0.103 0.000 1.146 129 Y CA 1.465 59.521 58.100 -0.074 0.000 1.164 129 Y CB -1.279 37.063 38.460 -0.198 0.000 0.982 129 Y HN -0.169 nan 8.280 nan 0.000 0.515 130 I N -0.061 120.587 120.570 0.130 0.000 2.185 130 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 130 I C 2.460 178.647 176.117 0.117 0.000 1.088 130 I CA 1.823 63.181 61.300 0.097 0.000 1.347 130 I CB -0.283 37.783 38.000 0.110 0.000 1.041 130 I HN 0.193 nan 8.210 nan 0.000 0.415 131 E N 1.166 121.475 120.200 0.182 0.000 2.077 131 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 131 E C 2.130 178.791 176.600 0.102 0.000 0.989 131 E CA 1.598 58.096 56.400 0.163 0.000 0.800 131 E CB -0.213 29.635 29.700 0.247 0.000 0.746 131 E HN 0.423 nan 8.360 nan 0.000 0.452 132 A N 0.562 123.411 122.820 0.048 0.000 1.892 132 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 132 A C 2.314 179.949 177.584 0.085 0.000 1.188 132 A CA 1.836 53.882 52.037 0.015 0.000 0.631 132 A CB -0.929 18.041 19.000 -0.049 0.000 0.822 132 A HN 0.345 nan 8.150 nan 0.000 0.447 133 L N -1.045 120.204 121.223 0.042 0.000 2.046 133 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 133 L C 2.557 179.483 176.870 0.093 0.000 1.077 133 L CA 1.805 56.684 54.840 0.065 0.000 0.747 133 L CB -0.498 41.577 42.059 0.027 0.000 0.896 133 L HN 0.316 nan 8.230 nan 0.000 0.432 134 K N -0.699 119.753 120.400 0.088 0.000 2.103 134 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 134 K C 2.138 178.769 176.600 0.051 0.000 1.048 134 K CA 1.788 58.116 56.287 0.067 0.000 0.930 134 K CB -0.339 32.200 32.500 0.065 0.000 0.716 134 K HN 0.207 nan 8.250 nan 0.000 0.444 135 Y N 1.473 121.764 120.300 -0.014 0.000 2.145 135 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 135 Y C 1.805 177.686 175.900 -0.030 0.000 1.145 135 Y CA 1.423 59.503 58.100 -0.032 0.000 1.148 135 Y CB -0.105 38.330 38.460 -0.042 0.000 0.981 135 Y HN -0.065 nan 8.280 nan 0.000 0.507 136 I N 0.344 120.971 120.570 0.096 0.000 2.208 136 I HA -0.354 3.816 4.170 -0.000 0.000 0.245 136 I C 2.374 178.460 176.117 -0.052 0.000 1.097 136 I CA 1.712 63.044 61.300 0.054 0.000 1.363 136 I CB -0.511 37.596 38.000 0.178 0.000 1.051 136 I HN 0.223 nan 8.210 nan 0.000 0.413 137 K N 0.943 121.334 120.400 -0.014 0.000 2.020 137 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 137 K C 2.161 178.504 176.600 -0.428 0.000 1.050 137 K CA 1.851 58.080 56.287 -0.095 0.000 0.929 137 K CB -0.316 32.184 32.500 -0.000 0.000 0.714 137 K HN 0.343 nan 8.250 nan 0.000 0.443 138 A N 0.978 123.595 122.820 -0.338 0.000 2.119 138 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 138 A C 1.325 178.637 177.584 -0.453 0.000 1.153 138 A CA 1.144 52.972 52.037 -0.348 0.000 0.692 138 A CB -0.030 18.817 19.000 -0.256 0.000 0.799 138 A HN 0.273 nan 8.150 nan 0.000 0.458 139 N N -1.233 117.128 118.700 -0.564 0.000 2.159 139 N HA 0.021 4.761 4.740 -0.000 0.000 0.217 139 N C 0.801 176.147 175.510 -0.273 0.000 1.223 139 N CA 0.625 53.394 53.050 -0.467 0.000 0.896 139 N CB 0.140 38.209 38.487 -0.698 0.000 1.064 139 N HN 0.813 nan 8.380 nan 0.000 0.518 140 H N -0.307 118.703 119.070 -0.100 0.000 2.495 140 H HA 0.209 4.765 4.556 -0.000 0.000 0.287 140 H C 1.508 176.821 175.328 -0.024 0.000 1.033 140 H CA 0.979 57.007 56.048 -0.035 0.000 1.307 140 H CB -0.553 29.208 29.762 -0.003 0.000 1.401 140 H HN 0.084 nan 8.280 nan 0.000 0.555 141 G N 0.454 109.303 108.800 0.081 0.000 2.187 141 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.261 141 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.261 141 G C 0.126 175.141 174.900 0.190 0.000 1.000 141 G CA 0.524 45.686 45.100 0.103 0.000 0.718 141 G HN 0.474 nan 8.290 nan 0.000 0.519 142 L N 0.380 121.826 121.223 0.372 0.000 2.472 142 L HA 0.576 4.916 4.340 -0.000 0.000 0.260 142 L C 1.141 178.084 176.870 0.122 0.000 1.209 142 L CA 0.358 55.280 54.840 0.136 0.000 0.817 142 L CB 1.014 43.032 42.059 -0.068 0.000 1.106 142 L HN 0.503 nan 8.230 nan 0.000 0.479 143 S N -0.710 115.025 115.700 0.057 0.000 2.685 143 S HA 0.878 5.348 4.470 -0.000 0.000 0.282 143 S C -0.092 174.522 174.600 0.024 0.000 1.159 143 S CA -0.253 57.974 58.200 0.046 0.000 0.833 143 S CB 1.545 64.766 63.200 0.036 0.000 1.151 143 S HN 1.251 nan 8.310 nan 0.000 0.485 144 G N 1.319 110.131 108.800 0.019 0.000 2.601 144 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.261 144 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.261 144 G C 0.079 174.981 174.900 0.003 0.000 1.289 144 G CA 0.625 45.731 45.100 0.010 0.000 0.920 144 G HN 0.783 nan 8.290 nan 0.000 0.571 145 D N 0.214 120.614 120.400 -0.000 0.000 2.133 145 D HA -0.059 4.581 4.640 -0.000 0.000 0.195 145 D C 2.819 179.109 176.300 -0.016 0.000 0.997 145 D CA 2.595 56.591 54.000 -0.007 0.000 0.840 145 D CB -0.843 39.956 40.800 -0.001 0.000 0.947 145 D HN 0.938 nan 8.370 nan 0.000 0.452 146 A N 1.316 124.130 122.820 -0.011 0.000 1.869 146 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 146 A C 2.394 179.938 177.584 -0.067 0.000 1.203 146 A CA 3.099 55.120 52.037 -0.026 0.000 0.638 146 A CB -1.074 17.913 19.000 -0.022 0.000 0.831 146 A HN 0.276 nan 8.150 nan 0.000 0.450 147 A N -0.826 121.961 122.820 -0.055 0.000 1.883 147 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 147 A C 2.264 179.826 177.584 -0.038 0.000 1.186 147 A CA 2.174 54.177 52.037 -0.056 0.000 0.624 147 A CB -1.133 17.906 19.000 0.066 0.000 0.822 147 A HN 0.565 nan 8.150 nan 0.000 0.444 148 V N -0.149 119.749 119.914 -0.027 0.000 2.343 148 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 148 V C 2.495 178.533 176.094 -0.093 0.000 1.051 148 V CA 2.243 64.520 62.300 -0.038 0.000 1.036 148 V CB -0.777 31.026 31.823 -0.033 0.000 0.654 148 V HN 0.695 nan 8.190 nan 0.000 0.451 149 E N 0.137 120.271 120.200 -0.111 0.000 2.072 149 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 149 E C 2.325 178.775 176.600 -0.251 0.000 0.985 149 E CA 1.230 57.505 56.400 -0.208 0.000 0.801 149 E CB -0.166 29.472 29.700 -0.103 0.000 0.750 149 E HN 0.553 nan 8.360 nan 0.000 0.452 150 A N 1.571 124.338 122.820 -0.087 0.000 1.883 150 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 150 A C 1.885 179.476 177.584 0.013 0.000 1.186 150 A CA 1.693 53.732 52.037 0.002 0.000 0.624 150 A CB -0.668 18.253 19.000 -0.132 0.000 0.822 150 A HN 0.240 nan 8.150 nan 0.000 0.444 151 N N 0.465 119.160 118.700 -0.008 0.000 2.205 151 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 151 N C 2.047 177.560 175.510 0.005 0.000 1.015 151 N CA 1.719 54.801 53.050 0.054 0.000 0.862 151 N CB -0.499 38.031 38.487 0.072 0.000 0.986 151 N HN 0.672 nan 8.380 nan 0.000 0.429 152 S N -0.084 115.537 115.700 -0.132 0.000 2.382 152 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 152 S C 1.847 176.380 174.600 -0.112 0.000 1.027 152 S CA 0.730 58.820 58.200 -0.183 0.000 0.991 152 S CB -0.538 62.452 63.200 -0.352 0.000 0.823 152 S HN 0.292 nan 8.310 nan 0.000 0.469 153 Y N 1.840 122.183 120.300 0.071 0.000 2.220 153 Y HA 0.233 4.783 4.550 -0.000 0.000 0.291 153 Y C 2.346 178.362 175.900 0.193 0.000 1.129 153 Y CA 0.284 58.449 58.100 0.108 0.000 1.161 153 Y CB -0.841 37.653 38.460 0.057 0.000 0.997 153 Y HN 0.202 nan 8.280 nan 0.000 0.522 154 L N -0.246 121.148 121.223 0.286 0.000 2.017 154 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 154 L C 1.939 178.928 176.870 0.199 0.000 1.073 154 L CA 1.524 56.505 54.840 0.236 0.000 0.745 154 L CB -0.493 41.681 42.059 0.192 0.000 0.894 154 L HN 0.170 nan 8.230 nan 0.000 0.432 155 D N -1.166 119.333 120.400 0.165 0.000 2.219 155 D HA -0.212 4.428 4.640 -0.000 0.000 0.205 155 D C 1.887 178.287 176.300 0.167 0.000 0.970 155 D CA 1.104 55.183 54.000 0.132 0.000 0.851 155 D CB -0.061 40.795 40.800 0.093 0.000 0.943 155 D HN 0.334 nan 8.370 nan 0.000 0.488 156 Y N 1.891 122.248 120.300 0.095 0.000 2.133 156 Y HA -0.165 4.385 4.550 0.000 0.000 0.287 156 Y C 2.356 178.330 175.900 0.123 0.000 1.134 156 Y CA 1.716 59.880 58.100 0.106 0.000 1.133 156 Y CB -0.391 38.157 38.460 0.147 0.000 0.987 156 Y HN -0.056 nan 8.280 nan 0.000 0.502 157 A N 0.740 123.719 122.820 0.266 0.000 1.873 157 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 157 A C 2.282 179.908 177.584 0.071 0.000 1.193 157 A CA 2.420 54.569 52.037 0.187 0.000 0.629 157 A CB -1.373 17.838 19.000 0.351 0.000 0.826 157 A HN 0.594 nan 8.150 nan 0.000 0.447 158 I N 0.041 120.657 120.570 0.076 0.000 2.113 158 I HA -0.364 3.806 4.170 -0.000 0.000 0.242 158 I C 2.350 178.468 176.117 0.001 0.000 1.064 158 I CA 1.660 62.984 61.300 0.041 0.000 1.320 158 I CB -0.591 37.443 38.000 0.056 0.000 1.028 158 I HN 0.368 nan 8.210 nan 0.000 0.406 159 N N 0.937 119.622 118.700 -0.026 0.000 2.094 159 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 159 N C 1.863 177.307 175.510 -0.111 0.000 1.023 159 N CA 1.785 54.796 53.050 -0.065 0.000 0.857 159 N CB -0.346 38.096 38.487 -0.076 0.000 1.013 159 N HN 0.416 nan 8.380 nan 0.000 0.426 160 A N 0.469 123.176 122.820 -0.189 0.000 2.070 160 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 160 A C 1.983 179.521 177.584 -0.075 0.000 1.159 160 A CA 0.881 52.812 52.037 -0.177 0.000 0.656 160 A CB -0.306 18.553 19.000 -0.236 0.000 0.800 160 A HN 0.259 nan 8.150 nan 0.000 0.453 161 L N -0.190 121.011 121.223 -0.037 0.000 2.728 161 L HA 0.175 4.515 4.340 -0.000 0.000 0.238 161 L C 0.546 177.408 176.870 -0.013 0.000 1.143 161 L CA 0.226 55.058 54.840 -0.013 0.000 0.937 161 L CB 0.103 42.172 42.059 0.015 0.000 1.225 161 L HN 0.481 nan 8.230 nan 0.000 0.507 162 S N 0.000 115.688 115.700 -0.019 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 162 S CB 0.000 63.204 63.200 0.007 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517