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 1gh0_1_S 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 0.000 176.240 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 2 K N 3.344 123.686 120.400 -0.097 0.000 2.320 2 K HA 0.172 4.492 4.320 -0.000 0.000 0.273 2 K C -0.557 175.981 176.600 -0.103 0.000 1.146 2 K CA 0.948 57.181 56.287 -0.090 0.000 1.144 2 K CB 0.099 32.546 32.500 -0.088 0.000 0.878 2 K HN 0.590 nan 8.250 nan 0.000 0.458 3 T N 1.732 116.232 114.554 -0.091 0.000 3.012 3 T HA 0.338 4.688 4.350 -0.000 0.000 0.330 3 T C -2.298 172.349 174.700 -0.088 0.000 1.321 3 T CA -1.800 60.244 62.100 -0.094 0.000 1.067 3 T CB 1.660 70.466 68.868 -0.103 0.000 1.235 3 T HN 0.143 nan 8.240 nan 0.000 0.479 4 P HA -0.090 nan 4.420 nan 0.000 0.216 4 P C 1.784 179.021 177.300 -0.104 0.000 1.157 4 P CA 1.119 64.159 63.100 -0.099 0.000 0.880 4 P CB 0.023 31.649 31.700 -0.124 0.000 0.791 5 L N -1.148 119.999 121.223 -0.126 0.000 1.976 5 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 5 L C 2.713 179.540 176.870 -0.071 0.000 1.071 5 L CA 2.562 57.340 54.840 -0.103 0.000 0.746 5 L CB -2.073 39.921 42.059 -0.108 0.000 0.890 5 L HN 0.142 nan 8.230 nan 0.000 0.432 6 T N -2.650 111.862 114.554 -0.069 0.000 2.833 6 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 6 T C 1.658 176.325 174.700 -0.055 0.000 1.054 6 T CA 1.578 63.643 62.100 -0.058 0.000 1.135 6 T CB -0.161 68.670 68.868 -0.062 0.000 0.869 6 T HN 0.245 nan 8.240 nan 0.000 0.466 7 E N 1.358 121.523 120.200 -0.059 0.000 2.106 7 E HA 0.118 4.468 4.350 -0.000 0.000 0.192 7 E C 2.331 178.905 176.600 -0.044 0.000 0.984 7 E CA 1.136 57.506 56.400 -0.050 0.000 0.806 7 E CB -0.735 28.934 29.700 -0.052 0.000 0.750 7 E HN 0.660 nan 8.360 nan 0.000 0.458 8 A N -0.078 122.713 122.820 -0.048 0.000 1.898 8 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 8 A C 2.426 179.988 177.584 -0.036 0.000 1.181 8 A CA 1.497 53.510 52.037 -0.041 0.000 0.620 8 A CB -0.664 18.307 19.000 -0.047 0.000 0.819 8 A HN 0.205 nan 8.150 nan 0.000 0.442 9 V N -0.162 119.728 119.914 -0.040 0.000 2.427 9 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 9 V C 2.784 178.852 176.094 -0.043 0.000 1.051 9 V CA 2.195 64.471 62.300 -0.041 0.000 1.048 9 V CB -0.695 31.104 31.823 -0.041 0.000 0.666 9 V HN 0.553 nan 8.190 nan 0.000 0.456 10 S N -0.028 115.647 115.700 -0.041 0.000 2.359 10 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 10 S C 2.043 176.622 174.600 -0.034 0.000 1.035 10 S CA 1.627 59.803 58.200 -0.039 0.000 1.018 10 S CB -0.276 62.901 63.200 -0.038 0.000 0.876 10 S HN 0.378 nan 8.310 nan 0.000 0.448 11 V N 2.101 121.997 119.914 -0.030 0.000 2.255 11 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 11 V C 2.669 178.749 176.094 -0.023 0.000 1.051 11 V CA 1.826 64.112 62.300 -0.024 0.000 1.018 11 V CB -1.277 30.535 31.823 -0.020 0.000 0.641 11 V HN 0.552 nan 8.190 nan 0.000 0.445 12 A N -0.124 122.681 122.820 -0.025 0.000 1.908 12 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 12 A C 2.084 179.643 177.584 -0.042 0.000 1.181 12 A CA 2.211 54.233 52.037 -0.025 0.000 0.627 12 A CB -0.723 18.263 19.000 -0.024 0.000 0.818 12 A HN 0.579 nan 8.150 nan 0.000 0.445 13 D N -0.125 120.244 120.400 -0.052 0.000 2.144 13 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 13 D C 2.335 178.606 176.300 -0.049 0.000 0.978 13 D CA 1.821 55.783 54.000 -0.064 0.000 0.833 13 D CB -0.112 40.650 40.800 -0.063 0.000 0.961 13 D HN 0.487 nan 8.370 nan 0.000 0.470 14 S N -0.766 114.912 115.700 -0.036 0.000 2.402 14 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 14 S C 1.872 176.459 174.600 -0.022 0.000 1.021 14 S CA 0.777 58.961 58.200 -0.028 0.000 0.974 14 S CB -0.365 62.821 63.200 -0.023 0.000 0.800 14 S HN 0.283 nan 8.310 nan 0.000 0.484 15 Q N 0.529 120.317 119.800 -0.020 0.000 2.451 15 Q HA 0.311 4.651 4.340 -0.000 0.000 0.206 15 Q C 1.230 177.223 176.000 -0.012 0.000 0.947 15 Q CA 0.337 56.134 55.803 -0.011 0.000 0.937 15 Q CB -0.062 28.673 28.738 -0.004 0.000 1.025 15 Q HN 0.790 nan 8.270 nan 0.000 0.511 16 G N 1.818 110.601 108.800 -0.028 0.000 2.176 16 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 16 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 16 G C -0.260 174.623 174.900 -0.029 0.000 1.024 16 G CA 0.456 45.533 45.100 -0.038 0.000 0.755 16 G HN 0.333 nan 8.290 nan 0.000 0.507 17 R N -1.484 119.002 120.500 -0.023 0.000 2.892 17 R HA 0.803 5.143 4.340 -0.000 0.000 0.265 17 R C -0.347 175.957 176.300 0.007 0.000 1.025 17 R CA -1.174 54.949 56.100 0.039 0.000 0.982 17 R CB 1.039 31.383 30.300 0.074 0.000 1.185 17 R HN -0.005 nan 8.270 nan 0.000 0.484 18 F N 0.785 120.729 119.950 -0.010 0.000 2.406 18 F HA 0.239 4.766 4.527 0.000 0.000 0.327 18 F C 0.959 176.751 175.800 -0.014 0.000 1.153 18 F CA -0.425 57.568 58.000 -0.011 0.000 1.218 18 F CB 0.508 39.502 39.000 -0.010 0.000 1.215 18 F HN 0.177 nan 8.300 nan 0.000 0.570 19 L N 1.645 122.969 121.223 0.168 0.000 2.483 19 L HA 0.189 4.529 4.340 -0.000 0.000 0.275 19 L C 0.457 177.378 176.870 0.085 0.000 1.220 19 L CA 0.058 54.948 54.840 0.083 0.000 0.833 19 L CB 0.331 42.419 42.059 0.048 0.000 1.102 19 L HN 0.795 nan 8.230 nan 0.000 0.490 20 S N -1.031 114.694 115.700 0.042 0.000 2.851 20 S HA 0.276 4.746 4.470 -0.000 0.000 0.317 20 S C 0.807 175.411 174.600 0.007 0.000 1.144 20 S CA -0.067 58.151 58.200 0.029 0.000 0.862 20 S CB 1.235 64.454 63.200 0.031 0.000 1.259 20 S HN 0.643 nan 8.310 nan 0.000 0.564 21 S N 0.146 115.852 115.700 0.010 0.000 2.419 21 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 21 S C 1.598 176.202 174.600 0.007 0.000 1.019 21 S CA 1.857 60.063 58.200 0.011 0.000 0.982 21 S CB -1.516 61.704 63.200 0.032 0.000 0.789 21 S HN 0.734 nan 8.310 nan 0.000 0.490 22 T N 2.169 116.729 114.554 0.010 0.000 2.674 22 T HA -0.056 4.294 4.350 -0.000 0.000 0.265 22 T C 1.688 176.383 174.700 -0.009 0.000 1.039 22 T CA 1.926 64.032 62.100 0.009 0.000 1.150 22 T CB -0.473 68.401 68.868 0.010 0.000 0.864 22 T HN 0.566 nan 8.240 nan 0.000 0.427 23 E N 0.509 120.697 120.200 -0.019 0.000 2.150 23 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 23 E C 1.996 178.549 176.600 -0.079 0.000 0.985 23 E CA 0.482 56.859 56.400 -0.037 0.000 0.814 23 E CB -0.277 29.407 29.700 -0.027 0.000 0.752 23 E HN 0.471 nan 8.360 nan 0.000 0.466 24 I N 0.566 121.071 120.570 -0.108 0.000 2.394 24 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 24 I C 2.177 178.086 176.117 -0.347 0.000 1.136 24 I CA 1.066 62.215 61.300 -0.253 0.000 1.425 24 I CB -0.042 37.807 38.000 -0.252 0.000 1.079 24 I HN 0.111 nan 8.210 nan 0.000 0.425 25 Q N -0.238 119.498 119.800 -0.106 0.000 2.167 25 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 25 Q C 2.354 178.387 176.000 0.055 0.000 0.970 25 Q CA 1.261 57.106 55.803 0.071 0.000 0.855 25 Q CB 0.065 28.870 28.738 0.111 0.000 0.911 25 Q HN 0.367 nan 8.270 nan 0.000 0.438 26 V N 0.536 120.439 119.914 -0.017 0.000 2.295 26 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 26 V C 2.208 178.271 176.094 -0.052 0.000 1.049 26 V CA 1.831 64.116 62.300 -0.025 0.000 1.024 26 V CB -0.920 30.875 31.823 -0.047 0.000 0.648 26 V HN 0.416 nan 8.190 nan 0.000 0.447 27 A N -0.425 122.337 122.820 -0.096 0.000 1.933 27 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 27 A C 2.040 179.685 177.584 0.103 0.000 1.175 27 A CA 1.783 53.766 52.037 -0.091 0.000 0.628 27 A CB -0.686 18.310 19.000 -0.006 0.000 0.814 27 A HN 0.444 nan 8.150 nan 0.000 0.444 28 F N 0.424 120.456 119.950 0.137 0.000 2.134 28 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 28 F C 2.633 178.486 175.800 0.088 0.000 1.097 28 F CA 0.630 58.720 58.000 0.149 0.000 1.264 28 F CB -1.272 37.782 39.000 0.090 0.000 1.001 28 F HN 0.263 nan 8.300 nan 0.000 0.479 29 G N -0.697 108.235 108.800 0.221 0.000 2.421 29 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 29 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 29 G C 1.791 176.713 174.900 0.036 0.000 1.171 29 G CA 0.994 46.156 45.100 0.104 0.000 0.775 29 G HN 0.202 nan 8.290 nan 0.000 0.543 30 R N 0.380 120.841 120.500 -0.066 0.000 2.088 30 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 30 R C 2.268 178.468 176.300 -0.166 0.000 1.136 30 R CA 1.670 57.644 56.100 -0.209 0.000 0.926 30 R CB -1.219 28.802 30.300 -0.466 0.000 0.837 30 R HN 0.299 nan 8.270 nan 0.000 0.429 31 F N 0.869 120.863 119.950 0.074 0.000 2.202 31 F HA -0.091 4.436 4.527 0.000 0.000 0.301 31 F C 2.514 178.356 175.800 0.070 0.000 1.082 31 F CA 1.796 59.842 58.000 0.076 0.000 1.313 31 F CB -0.631 38.430 39.000 0.102 0.000 1.024 31 F HN 0.190 nan 8.300 nan 0.000 0.495 32 R N 0.334 120.968 120.500 0.223 0.000 2.092 32 R HA -0.195 4.145 4.340 -0.000 0.000 0.231 32 R C 2.148 178.502 176.300 0.090 0.000 1.119 32 R CA 1.478 57.660 56.100 0.136 0.000 0.970 32 R CB -0.313 30.047 30.300 0.100 0.000 0.864 32 R HN 0.233 nan 8.270 nan 0.000 0.440 33 Q N 0.262 120.103 119.800 0.067 0.000 2.187 33 Q HA 0.083 4.423 4.340 -0.000 0.000 0.199 33 Q C 1.837 177.868 176.000 0.051 0.000 0.957 33 Q CA 1.544 57.373 55.803 0.042 0.000 0.857 33 Q CB -0.094 28.656 28.738 0.020 0.000 0.929 33 Q HN 0.447 nan 8.270 nan 0.000 0.453 34 A N 0.836 123.695 122.820 0.065 0.000 1.986 34 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 34 A C 1.856 179.489 177.584 0.081 0.000 1.171 34 A CA 1.757 53.840 52.037 0.077 0.000 0.640 34 A CB -0.460 18.613 19.000 0.122 0.000 0.811 34 A HN 0.411 nan 8.150 nan 0.000 0.451 35 K N -0.479 119.971 120.400 0.083 0.000 2.057 35 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 35 K C 2.253 178.882 176.600 0.049 0.000 1.049 35 K CA 1.229 57.555 56.287 0.065 0.000 0.931 35 K CB -0.281 32.255 32.500 0.060 0.000 0.714 35 K HN 0.463 nan 8.250 nan 0.000 0.440 36 A N 1.058 123.904 122.820 0.043 0.000 1.935 36 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 36 A C 2.401 180.006 177.584 0.035 0.000 1.178 36 A CA 1.354 53.411 52.037 0.032 0.000 0.640 36 A CB -0.768 18.246 19.000 0.023 0.000 0.825 36 A HN 0.385 nan 8.150 nan 0.000 0.447 37 G N -0.311 108.518 108.800 0.048 0.000 2.443 37 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.219 37 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.219 37 G C 1.499 176.433 174.900 0.058 0.000 1.131 37 G CA 0.902 46.039 45.100 0.062 0.000 0.775 37 G HN 0.407 nan 8.290 nan 0.000 0.547 38 L N -0.342 120.914 121.223 0.054 0.000 2.131 38 L HA 0.076 4.416 4.340 -0.000 0.000 0.206 38 L C 2.824 179.720 176.870 0.044 0.000 1.087 38 L CA 0.666 55.538 54.840 0.053 0.000 0.767 38 L CB -0.300 41.793 42.059 0.057 0.000 0.917 38 L HN 0.250 nan 8.230 nan 0.000 0.441 39 E N 0.393 120.617 120.200 0.039 0.000 2.038 39 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 39 E C 2.256 178.872 176.600 0.027 0.000 1.000 39 E CA 1.342 57.761 56.400 0.032 0.000 0.803 39 E CB -0.121 29.595 29.700 0.028 0.000 0.750 39 E HN 0.468 nan 8.360 nan 0.000 0.448 40 A N 1.337 124.170 122.820 0.022 0.000 1.972 40 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 40 A C 2.337 179.931 177.584 0.016 0.000 1.169 40 A CA 1.710 53.751 52.037 0.006 0.000 0.635 40 A CB -0.536 18.458 19.000 -0.011 0.000 0.810 40 A HN 0.309 nan 8.150 nan 0.000 0.446 41 A N 1.074 123.915 122.820 0.034 0.000 1.858 41 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 41 A C 2.078 179.687 177.584 0.042 0.000 1.190 41 A CA 1.872 53.936 52.037 0.044 0.000 0.617 41 A CB -0.493 18.543 19.000 0.060 0.000 0.827 41 A HN 0.681 nan 8.150 nan 0.000 0.443 42 K N -0.507 119.918 120.400 0.041 0.000 2.432 42 K HA 0.294 4.614 4.320 -0.000 0.000 0.196 42 K C 1.739 178.360 176.600 0.036 0.000 1.038 42 K CA 0.942 57.253 56.287 0.040 0.000 0.986 42 K CB -0.190 32.333 32.500 0.039 0.000 0.782 42 K HN 0.281 nan 8.250 nan 0.000 0.485 43 A N 2.049 124.889 122.820 0.032 0.000 1.874 43 A HA 0.064 4.384 4.320 -0.000 0.000 0.214 43 A C 2.149 179.756 177.584 0.039 0.000 1.189 43 A CA 0.534 52.591 52.037 0.033 0.000 0.615 43 A CB -0.471 18.546 19.000 0.029 0.000 0.830 43 A HN 0.233 nan 8.150 nan 0.000 0.443 44 L N -0.512 120.732 121.223 0.035 0.000 2.141 44 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 44 L C 2.653 179.551 176.870 0.046 0.000 1.094 44 L CA 1.577 56.444 54.840 0.044 0.000 0.763 44 L CB -0.571 41.508 42.059 0.033 0.000 0.908 44 L HN 0.332 nan 8.230 nan 0.000 0.437 45 T N -1.008 113.570 114.554 0.040 0.000 2.867 45 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 45 T C 2.072 176.796 174.700 0.040 0.000 1.057 45 T CA 1.573 63.696 62.100 0.039 0.000 1.136 45 T CB -0.096 68.797 68.868 0.041 0.000 0.874 45 T HN 0.538 nan 8.240 nan 0.000 0.466 46 S N 1.042 116.766 115.700 0.039 0.000 2.436 46 S HA 0.090 4.560 4.470 -0.000 0.000 0.228 46 S C 1.679 176.304 174.600 0.040 0.000 1.014 46 S CA 0.451 58.674 58.200 0.037 0.000 0.950 46 S CB -0.176 63.045 63.200 0.034 0.000 0.784 46 S HN 0.376 nan 8.310 nan 0.000 0.504 47 K N 1.084 121.512 120.400 0.048 0.000 2.417 47 K HA 0.415 4.735 4.320 -0.000 0.000 0.196 47 K C 1.971 178.608 176.600 0.062 0.000 1.023 47 K CA 0.358 56.678 56.287 0.054 0.000 1.122 47 K CB -0.031 32.506 32.500 0.062 0.000 0.850 47 K HN 0.445 nan 8.250 nan 0.000 0.521 48 A N 2.332 125.185 122.820 0.055 0.000 1.869 48 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 48 A C 1.657 179.273 177.584 0.055 0.000 1.203 48 A CA 2.062 54.133 52.037 0.056 0.000 0.638 48 A CB -0.425 18.602 19.000 0.044 0.000 0.831 48 A HN 0.218 nan 8.150 nan 0.000 0.450 49 D N -0.189 120.238 120.400 0.044 0.000 2.123 49 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 49 D C 2.418 178.744 176.300 0.043 0.000 0.992 49 D CA 1.737 55.759 54.000 0.037 0.000 0.833 49 D CB -0.381 40.437 40.800 0.029 0.000 0.954 49 D HN 0.518 nan 8.370 nan 0.000 0.455 50 S N 0.534 116.267 115.700 0.054 0.000 2.383 50 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 50 S C 2.305 176.970 174.600 0.108 0.000 1.026 50 S CA 0.433 58.674 58.200 0.068 0.000 0.981 50 S CB -0.288 62.953 63.200 0.068 0.000 0.818 50 S HN 0.220 nan 8.310 nan 0.000 0.472 51 L N 0.819 122.117 121.223 0.124 0.000 2.056 51 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 51 L C 2.331 179.293 176.870 0.153 0.000 1.078 51 L CA 1.099 56.056 54.840 0.195 0.000 0.749 51 L CB -0.483 41.670 42.059 0.157 0.000 0.901 51 L HN 0.282 nan 8.230 nan 0.000 0.433 52 I N -1.070 119.547 120.570 0.079 0.000 2.202 52 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 52 I C 2.591 178.688 176.117 -0.035 0.000 1.091 52 I CA 1.099 62.416 61.300 0.029 0.000 1.368 52 I CB -0.261 37.753 38.000 0.024 0.000 1.058 52 I HN 0.149 nan 8.210 nan 0.000 0.410 53 S N 0.870 116.556 115.700 -0.023 0.000 2.356 53 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 53 S C 2.153 176.667 174.600 -0.143 0.000 1.032 53 S CA 1.489 59.656 58.200 -0.054 0.000 1.005 53 S CB -0.907 62.283 63.200 -0.017 0.000 0.867 53 S HN 0.638 nan 8.310 nan 0.000 0.449 54 G N 1.282 109.996 108.800 -0.143 0.000 2.422 54 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.218 54 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.218 54 G C 1.549 175.824 174.900 -1.042 0.000 1.146 54 G CA 0.931 45.781 45.100 -0.417 0.000 0.769 54 G HN 0.581 nan 8.290 nan 0.000 0.547 55 A N 1.219 123.626 122.820 -0.688 0.000 1.873 55 A HA 0.289 4.609 4.320 -0.000 0.000 0.215 55 A C 2.840 180.133 177.584 -0.484 0.000 1.186 55 A CA 2.249 53.961 52.037 -0.542 0.000 0.616 55 A CB -0.869 18.095 19.000 -0.061 0.000 0.823 55 A HN 0.771 nan 8.150 nan 0.000 0.442 56 A N -1.141 121.430 122.820 -0.415 0.000 1.883 56 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 56 A C 2.156 179.221 177.584 -0.865 0.000 1.186 56 A CA 2.201 53.887 52.037 -0.586 0.000 0.624 56 A CB -0.612 18.175 19.000 -0.354 0.000 0.822 56 A HN 0.487 nan 8.150 nan 0.000 0.444 57 Q N -0.274 119.233 119.800 -0.489 0.000 2.096 57 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 57 Q C 2.119 177.917 176.000 -0.337 0.000 0.982 57 Q CA 2.141 57.779 55.803 -0.274 0.000 0.850 57 Q CB -0.712 27.925 28.738 -0.170 0.000 0.901 57 Q HN 0.604 nan 8.270 nan 0.000 0.422 58 A N -0.857 121.687 122.820 -0.460 0.000 1.978 58 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 58 A C 2.207 179.638 177.584 -0.256 0.000 1.170 58 A CA 1.707 53.544 52.037 -0.333 0.000 0.636 58 A CB -0.652 18.126 19.000 -0.370 0.000 0.810 58 A HN 0.266 nan 8.150 nan 0.000 0.448 59 V N -1.460 118.236 119.914 -0.365 0.000 2.379 59 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 59 V C 2.345 178.326 176.094 -0.188 0.000 1.044 59 V CA 1.644 63.794 62.300 -0.250 0.000 1.036 59 V CB -1.149 30.420 31.823 -0.423 0.000 0.664 59 V HN 0.628 nan 8.190 nan 0.000 0.453 60 Y N 0.918 121.111 120.300 -0.178 0.000 2.242 60 Y HA -0.090 4.460 4.550 -0.000 0.000 0.291 60 Y C 2.501 178.299 175.900 -0.170 0.000 1.137 60 Y CA 0.745 58.725 58.100 -0.200 0.000 1.181 60 Y CB -1.036 37.311 38.460 -0.188 0.000 0.989 60 Y HN 0.299 nan 8.280 nan 0.000 0.527 61 N N -0.152 118.530 118.700 -0.030 0.000 2.270 61 N HA -0.122 4.618 4.740 -0.000 0.000 0.181 61 N C 1.852 177.281 175.510 -0.136 0.000 1.016 61 N CA 0.895 53.903 53.050 -0.070 0.000 0.870 61 N CB -0.102 38.337 38.487 -0.080 0.000 0.979 61 N HN 0.195 nan 8.380 nan 0.000 0.431 62 K N -0.264 120.000 120.400 -0.227 0.000 2.186 62 K HA 0.093 4.413 4.320 -0.000 0.000 0.202 62 K C -0.408 175.799 176.600 -0.654 0.000 1.052 62 K CA 0.541 56.547 56.287 -0.469 0.000 0.965 62 K CB 0.205 32.327 32.500 -0.630 0.000 0.746 62 K HN 0.075 nan 8.250 nan 0.000 0.457 63 F N 1.559 121.433 119.950 -0.126 0.000 2.531 63 F HA 0.286 4.813 4.527 -0.000 0.000 0.333 63 F C -1.739 173.805 175.800 -0.426 0.000 1.292 63 F CA -2.194 55.638 58.000 -0.280 0.000 1.184 63 F CB 1.465 40.175 39.000 -0.483 0.000 1.426 63 F HN -0.067 nan 8.300 nan 0.000 0.559 64 P HA -0.246 nan 4.420 nan 0.000 0.221 64 P C 1.476 178.715 177.300 -0.102 0.000 1.145 64 P CA 1.554 64.612 63.100 -0.071 0.000 0.795 64 P CB -0.256 31.437 31.700 -0.012 0.000 0.775 65 Y N 0.433 120.736 120.300 0.006 0.000 2.403 65 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 65 Y C 2.089 177.880 175.900 -0.181 0.000 1.143 65 Y CA 1.413 59.465 58.100 -0.079 0.000 1.257 65 Y CB -2.527 35.905 38.460 -0.047 0.000 0.984 65 Y HN -0.038 nan 8.280 nan 0.000 0.550 66 T N -2.519 111.670 114.554 -0.610 0.000 3.025 66 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 66 T C 1.371 175.910 174.700 -0.267 0.000 1.126 66 T CA 1.282 63.121 62.100 -0.436 0.000 1.105 66 T CB -0.920 67.551 68.868 -0.662 0.000 0.884 66 T HN 0.646 nan 8.240 nan 0.000 0.522 67 T N -1.791 112.602 114.554 -0.267 0.000 3.044 67 T HA 0.227 4.577 4.350 -0.000 0.000 0.260 67 T C 1.626 176.216 174.700 -0.184 0.000 1.019 67 T CA 0.108 62.039 62.100 -0.280 0.000 0.921 67 T CB 0.180 68.833 68.868 -0.359 0.000 1.053 67 T HN 0.648 nan 8.240 nan 0.000 0.533 68 Q N 0.661 120.371 119.800 -0.150 0.000 2.548 68 Q HA 0.347 4.687 4.340 -0.000 0.000 0.230 68 Q C 0.797 176.725 176.000 -0.120 0.000 0.899 68 Q CA -0.279 55.459 55.803 -0.108 0.000 0.936 68 Q CB -0.017 28.679 28.738 -0.070 0.000 1.114 68 Q HN 0.390 nan 8.270 nan 0.000 0.606 69 M N 2.229 121.705 119.600 -0.206 0.000 2.252 69 M HA 0.049 4.529 4.480 -0.000 0.000 0.329 69 M C -0.268 175.956 176.300 -0.126 0.000 1.101 69 M CA 0.383 55.513 55.300 -0.283 0.000 1.117 69 M CB 0.418 32.582 32.600 -0.726 0.000 1.563 69 M HN 0.164 nan 8.290 nan 0.000 0.445 70 Q N 1.090 120.883 119.800 -0.012 0.000 2.243 70 Q HA 0.675 5.015 4.340 -0.000 0.000 0.252 70 Q C -0.402 175.747 176.000 0.248 0.000 0.909 70 Q CA 0.286 56.147 55.803 0.096 0.000 0.922 70 Q CB 1.801 30.574 28.738 0.058 0.000 1.215 70 Q HN 0.854 nan 8.270 nan 0.000 0.427 71 G N 3.172 112.129 108.800 0.261 0.000 2.301 71 G HA2 0.064 4.024 3.960 -0.000 0.000 0.290 71 G HA3 0.064 4.024 3.960 -0.000 0.000 0.290 71 G C -2.478 172.529 174.900 0.177 0.000 1.669 71 G CA -0.677 44.580 45.100 0.262 0.000 0.945 71 G HN 0.450 nan 8.290 nan 0.000 0.710 72 P HA -0.108 nan 4.420 nan 0.000 0.221 72 P C 1.150 178.478 177.300 0.047 0.000 1.145 72 P CA 1.437 64.584 63.100 0.079 0.000 0.795 72 P CB -0.126 31.628 31.700 0.091 0.000 0.775 73 N N -2.603 116.079 118.700 -0.030 0.000 2.461 73 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 73 N C 0.178 175.538 175.510 -0.249 0.000 1.134 73 N CA -0.110 52.879 53.050 -0.102 0.000 0.878 73 N CB -0.375 38.036 38.487 -0.126 0.000 0.972 73 N HN 0.093 nan 8.380 nan 0.000 0.456 74 Y N 0.016 120.367 120.300 0.084 0.000 2.596 74 Y HA 0.620 5.170 4.550 -0.000 0.000 0.326 74 Y C 0.481 176.328 175.900 -0.088 0.000 1.167 74 Y CA -1.585 56.489 58.100 -0.043 0.000 1.246 74 Y CB 1.235 39.685 38.460 -0.016 0.000 1.347 74 Y HN -0.020 nan 8.280 nan 0.000 0.515 75 A N -0.102 122.738 122.820 0.033 0.000 2.793 75 A HA 0.577 4.897 4.320 -0.000 0.000 0.301 75 A C 1.094 178.576 177.584 -0.169 0.000 1.172 75 A CA 0.285 52.266 52.037 -0.092 0.000 0.973 75 A CB -0.974 17.940 19.000 -0.144 0.000 1.164 75 A HN 0.733 nan 8.150 nan 0.000 0.542 76 A N -0.697 122.073 122.820 -0.083 0.000 2.167 76 A HA 0.114 4.434 4.320 -0.000 0.000 0.214 76 A C 0.819 178.351 177.584 -0.088 0.000 1.151 76 A CA 0.483 52.455 52.037 -0.109 0.000 0.735 76 A CB -0.033 18.928 19.000 -0.065 0.000 0.802 76 A HN 0.466 nan 8.150 nan 0.000 0.467 77 D N -1.719 118.644 120.400 -0.062 0.000 2.332 77 D HA 0.291 4.931 4.640 -0.000 0.000 0.252 77 D C 0.876 177.137 176.300 -0.064 0.000 1.050 77 D CA -0.189 53.784 54.000 -0.045 0.000 0.970 77 D CB 1.529 42.322 40.800 -0.012 0.000 1.141 77 D HN 0.111 nan 8.370 nan 0.000 0.485 78 Q N 1.597 121.367 119.800 -0.049 0.000 2.137 78 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 78 Q C 1.894 177.873 176.000 -0.034 0.000 0.960 78 Q CA 1.236 57.010 55.803 -0.048 0.000 0.847 78 Q CB 0.017 28.734 28.738 -0.036 0.000 0.915 78 Q HN 0.429 nan 8.270 nan 0.000 0.448 79 R N -0.480 120.006 120.500 -0.023 0.000 2.080 79 R HA -0.127 4.213 4.340 -0.000 0.000 0.236 79 R C 2.028 178.320 176.300 -0.013 0.000 1.137 79 R CA 1.839 57.931 56.100 -0.014 0.000 0.943 79 R CB -1.003 29.295 30.300 -0.004 0.000 0.846 79 R HN 0.426 nan 8.270 nan 0.000 0.431 80 G N 0.865 109.658 108.800 -0.012 0.000 2.432 80 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 80 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 80 G C 1.399 176.294 174.900 -0.008 0.000 1.135 80 G CA 0.648 45.745 45.100 -0.006 0.000 0.767 80 G HN 0.356 nan 8.290 nan 0.000 0.550 81 K N 0.084 120.467 120.400 -0.029 0.000 2.057 81 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 81 K C 2.115 178.726 176.600 0.019 0.000 1.050 81 K CA 1.203 57.488 56.287 -0.003 0.000 0.935 81 K CB -0.056 32.404 32.500 -0.066 0.000 0.715 81 K HN 0.104 nan 8.250 nan 0.000 0.439 82 D N 0.833 121.227 120.400 -0.009 0.000 2.097 82 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 82 D C 1.782 178.063 176.300 -0.032 0.000 0.989 82 D CA 1.242 55.230 54.000 -0.019 0.000 0.827 82 D CB -0.026 40.760 40.800 -0.022 0.000 0.966 82 D HN -0.060 nan 8.370 nan 0.000 0.456 83 K N 0.258 120.642 120.400 -0.027 0.000 2.063 83 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 83 K C 2.183 178.768 176.600 -0.026 0.000 1.048 83 K CA 0.707 56.972 56.287 -0.037 0.000 0.928 83 K CB -0.740 31.749 32.500 -0.019 0.000 0.713 83 K HN 0.172 nan 8.250 nan 0.000 0.442 84 C N -0.276 119.027 119.300 0.004 0.000 2.432 84 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 84 C C 2.631 177.605 174.990 -0.026 0.000 1.249 84 C CA 1.150 60.171 59.018 0.005 0.000 1.725 84 C CB -1.095 26.659 27.740 0.025 0.000 2.028 84 C HN 0.558 nan 8.230 nan 0.000 0.477 85 A N 0.307 123.110 122.820 -0.028 0.000 1.933 85 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 85 A C 2.385 179.919 177.584 -0.084 0.000 1.175 85 A CA 1.736 53.745 52.037 -0.047 0.000 0.628 85 A CB -0.778 18.206 19.000 -0.027 0.000 0.814 85 A HN 0.748 nan 8.150 nan 0.000 0.444 86 R N -0.255 120.161 120.500 -0.140 0.000 2.073 86 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 86 R C 1.443 177.444 176.300 -0.498 0.000 1.134 86 R CA 1.987 57.894 56.100 -0.322 0.000 0.952 86 R CB -0.447 29.647 30.300 -0.344 0.000 0.850 86 R HN 0.422 nan 8.270 nan 0.000 0.433 87 D N 0.581 120.833 120.400 -0.247 0.000 2.104 87 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 87 D C 1.950 178.398 176.300 0.245 0.000 0.994 87 D CA 1.401 55.406 54.000 0.008 0.000 0.830 87 D CB -0.234 40.771 40.800 0.342 0.000 0.959 87 D HN 0.318 nan 8.370 nan 0.000 0.452 88 I N 0.685 121.364 120.570 0.183 0.000 2.286 88 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 88 I C 2.428 178.656 176.117 0.184 0.000 1.115 88 I CA 1.296 62.714 61.300 0.197 0.000 1.392 88 I CB -0.329 37.694 38.000 0.038 0.000 1.065 88 I HN 0.033 nan 8.210 nan 0.000 0.418 89 G N -0.283 108.559 108.800 0.071 0.000 2.443 89 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 89 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 89 G C 1.447 176.459 174.900 0.187 0.000 1.131 89 G CA 0.376 45.523 45.100 0.078 0.000 0.775 89 G HN 0.228 nan 8.290 nan 0.000 0.547 90 Y N -0.150 120.202 120.300 0.087 0.000 2.163 90 Y HA -0.001 4.549 4.550 -0.000 0.000 0.288 90 Y C 2.548 178.444 175.900 -0.007 0.000 1.136 90 Y CA 0.013 58.116 58.100 0.006 0.000 1.147 90 Y CB -1.069 37.378 38.460 -0.021 0.000 0.987 90 Y HN 0.275 nan 8.280 nan 0.000 0.509 91 Y N -0.847 119.573 120.300 0.200 0.000 2.181 91 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 91 Y C 2.473 178.422 175.900 0.081 0.000 1.146 91 Y CA 1.375 59.554 58.100 0.132 0.000 1.164 91 Y CB -0.692 37.862 38.460 0.157 0.000 0.982 91 Y HN 0.072 nan 8.280 nan 0.000 0.515 92 L N 0.328 121.691 121.223 0.234 0.000 2.056 92 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 92 L C 2.492 179.367 176.870 0.008 0.000 1.078 92 L CA 1.689 56.605 54.840 0.126 0.000 0.749 92 L CB -0.626 41.499 42.059 0.111 0.000 0.901 92 L HN 0.065 nan 8.230 nan 0.000 0.433 93 R N -1.351 119.118 120.500 -0.051 0.000 2.083 93 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 93 R C 2.139 178.117 176.300 -0.538 0.000 1.137 93 R CA 1.895 57.821 56.100 -0.290 0.000 0.951 93 R CB -0.161 29.982 30.300 -0.262 0.000 0.851 93 R HN 0.273 nan 8.270 nan 0.000 0.434 94 M N -0.106 119.320 119.600 -0.290 0.000 2.117 94 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 94 M C 2.256 178.499 176.300 -0.096 0.000 1.065 94 M CA 1.220 56.416 55.300 -0.173 0.000 1.114 94 M CB -0.742 31.829 32.600 -0.048 0.000 1.361 94 M HN 0.071 nan 8.290 nan 0.000 0.408 95 V N 0.594 120.487 119.914 -0.035 0.000 2.343 95 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 95 V C 2.571 178.652 176.094 -0.022 0.000 1.051 95 V CA 2.262 64.572 62.300 0.017 0.000 1.036 95 V CB -1.357 30.534 31.823 0.112 0.000 0.654 95 V HN 0.644 nan 8.190 nan 0.000 0.451 96 T N -3.025 111.497 114.554 -0.052 0.000 2.995 96 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 96 T C 1.835 176.586 174.700 0.085 0.000 1.091 96 T CA 1.121 63.220 62.100 -0.002 0.000 1.128 96 T CB -0.411 68.447 68.868 -0.016 0.000 0.891 96 T HN 0.391 nan 8.240 nan 0.000 0.492 97 Y N 1.126 121.402 120.300 -0.039 0.000 2.220 97 Y HA 0.098 4.648 4.550 -0.000 0.000 0.291 97 Y C 3.126 178.937 175.900 -0.148 0.000 1.129 97 Y CA -0.976 57.091 58.100 -0.055 0.000 1.161 97 Y CB -1.272 37.180 38.460 -0.014 0.000 0.997 97 Y HN 0.343 nan 8.280 nan 0.000 0.522 98 C N -0.258 118.971 119.300 -0.118 0.000 2.425 98 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 98 C C 2.878 177.628 174.990 -0.399 0.000 1.280 98 C CA 0.616 59.337 59.018 -0.495 0.000 1.744 98 C CB -1.471 25.578 27.740 -1.152 0.000 1.989 98 C HN 0.449 nan 8.230 nan 0.000 0.491 99 L N 0.220 121.353 121.223 -0.150 0.000 2.141 99 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 99 L C 2.531 179.431 176.870 0.049 0.000 1.094 99 L CA 1.095 55.984 54.840 0.081 0.000 0.763 99 L CB -0.447 41.684 42.059 0.119 0.000 0.908 99 L HN 0.321 nan 8.230 nan 0.000 0.437 100 I N -0.096 120.494 120.570 0.033 0.000 2.286 100 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 100 I C 2.651 178.766 176.117 -0.004 0.000 1.104 100 I CA 1.417 62.738 61.300 0.035 0.000 1.397 100 I CB -0.911 37.126 38.000 0.061 0.000 1.072 100 I HN 0.182 nan 8.210 nan 0.000 0.417 101 A N 0.069 122.864 122.820 -0.041 0.000 2.067 101 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 101 A C 1.890 179.428 177.584 -0.077 0.000 1.156 101 A CA 1.127 53.120 52.037 -0.074 0.000 0.683 101 A CB -0.541 18.395 19.000 -0.106 0.000 0.808 101 A HN 0.570 nan 8.150 nan 0.000 0.455 102 G N -2.545 106.226 108.800 -0.049 0.000 2.137 102 G HA2 0.253 4.213 3.960 -0.000 0.000 0.237 102 G HA3 0.253 4.213 3.960 -0.000 0.000 0.237 102 G C 0.562 175.478 174.900 0.027 0.000 1.002 102 G CA 0.344 45.450 45.100 0.010 0.000 0.702 102 G HN 1.862 nan 8.290 nan 0.000 0.515 103 G N -2.359 106.403 108.800 -0.063 0.000 2.576 103 G HA2 0.687 4.647 3.960 -0.000 0.000 0.290 103 G HA3 0.687 4.647 3.960 -0.000 0.000 0.290 103 G C 0.652 175.399 174.900 -0.256 0.000 1.442 103 G CA 0.856 45.918 45.100 -0.064 0.000 0.792 103 G HN 1.274 nan 8.290 nan 0.000 0.491 104 T N -1.944 112.474 114.554 -0.227 0.000 3.072 104 T HA 0.122 4.472 4.350 -0.000 0.000 0.266 104 T C 2.415 176.983 174.700 -0.221 0.000 1.127 104 T CA 1.769 63.672 62.100 -0.328 0.000 1.107 104 T CB -0.283 68.222 68.868 -0.604 0.000 0.910 104 T HN 1.281 nan 8.240 nan 0.000 0.513 105 G N 3.078 111.761 108.800 -0.196 0.000 2.681 105 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 105 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 105 G C -0.482 174.264 174.900 -0.256 0.000 1.210 105 G CA 1.212 46.198 45.100 -0.189 0.000 0.783 105 G HN 0.486 nan 8.290 nan 0.000 0.609 106 P HA -0.095 nan 4.420 nan 0.000 0.215 106 P C 2.081 179.212 177.300 -0.282 0.000 1.153 106 P CA 1.271 64.158 63.100 -0.356 0.000 0.853 106 P CB -0.143 31.516 31.700 -0.069 0.000 0.788 107 M N -0.795 118.732 119.600 -0.122 0.000 2.132 107 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 107 M C 1.261 177.545 176.300 -0.027 0.000 1.065 107 M CA 1.820 57.103 55.300 -0.029 0.000 1.122 107 M CB -0.433 32.197 32.600 0.049 0.000 1.365 107 M HN -0.157 nan 8.290 nan 0.000 0.411 108 D N 0.025 120.408 120.400 -0.028 0.000 2.117 108 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 108 D C 1.793 178.046 176.300 -0.078 0.000 0.987 108 D CA 1.422 55.421 54.000 -0.001 0.000 0.829 108 D CB -0.247 40.558 40.800 0.008 0.000 0.961 108 D HN 0.420 nan 8.370 nan 0.000 0.460 109 E N -0.717 119.360 120.200 -0.206 0.000 2.046 109 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 109 E C 1.596 178.137 176.600 -0.099 0.000 0.982 109 E CA 0.882 57.135 56.400 -0.245 0.000 0.800 109 E CB 0.010 29.410 29.700 -0.500 0.000 0.756 109 E HN 0.293 nan 8.360 nan 0.000 0.449 110 Y N -1.098 119.174 120.300 -0.047 0.000 2.503 110 Y HA 0.233 4.783 4.550 -0.000 0.000 0.278 110 Y C 1.776 177.607 175.900 -0.115 0.000 1.111 110 Y CA 0.206 58.261 58.100 -0.075 0.000 1.270 110 Y CB -0.005 38.418 38.460 -0.062 0.000 1.063 110 Y HN 0.077 nan 8.280 nan 0.000 0.548 111 L N -1.711 119.522 121.223 0.018 0.000 2.641 111 L HA 0.194 4.534 4.340 -0.000 0.000 0.207 111 L C 1.829 178.643 176.870 -0.092 0.000 1.049 111 L CA 0.432 55.214 54.840 -0.096 0.000 0.866 111 L CB -0.054 41.877 42.059 -0.213 0.000 1.264 111 L HN -0.123 nan 8.230 nan 0.000 0.483 112 I N 1.224 121.762 120.570 -0.052 0.000 2.202 112 I HA -0.099 4.071 4.170 -0.000 0.000 0.242 112 I C 1.285 177.385 176.117 -0.028 0.000 1.091 112 I CA 0.742 62.020 61.300 -0.036 0.000 1.368 112 I CB -0.779 37.221 38.000 -0.001 0.000 1.058 112 I HN 0.238 nan 8.210 nan 0.000 0.410 113 A N 1.341 124.150 122.820 -0.018 0.000 2.505 113 A HA 0.376 4.696 4.320 -0.000 0.000 0.271 113 A C 1.294 178.872 177.584 -0.010 0.000 1.112 113 A CA 0.812 52.842 52.037 -0.012 0.000 0.781 113 A CB -0.646 18.348 19.000 -0.010 0.000 1.059 113 A HN 0.772 nan 8.150 nan 0.000 0.508 114 G N 2.061 110.855 108.800 -0.010 0.000 2.176 114 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 114 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 114 G C 0.828 175.726 174.900 -0.003 0.000 0.986 114 G CA 0.458 45.556 45.100 -0.003 0.000 0.643 114 G HN 1.063 nan 8.290 nan 0.000 0.522 115 I N 1.637 122.196 120.570 -0.019 0.000 2.361 115 I HA 0.023 4.193 4.170 -0.000 0.000 0.251 115 I C 2.094 178.200 176.117 -0.017 0.000 1.133 115 I CA 2.110 63.394 61.300 -0.027 0.000 1.413 115 I CB -0.176 37.795 38.000 -0.048 0.000 1.073 115 I HN 0.255 nan 8.210 nan 0.000 0.424 116 D N 0.372 120.761 120.400 -0.018 0.000 2.092 116 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 116 D C 2.078 178.372 176.300 -0.009 0.000 0.994 116 D CA 1.449 55.438 54.000 -0.019 0.000 0.828 116 D CB -0.135 40.652 40.800 -0.021 0.000 0.963 116 D HN 0.393 nan 8.370 nan 0.000 0.450 117 E N 0.219 120.418 120.200 -0.002 0.000 2.110 117 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 117 E C 2.253 178.870 176.600 0.029 0.000 0.988 117 E CA 0.387 56.788 56.400 0.002 0.000 0.804 117 E CB -0.095 29.607 29.700 0.004 0.000 0.745 117 E HN 0.284 nan 8.360 nan 0.000 0.458 118 I N 0.951 121.563 120.570 0.071 0.000 2.252 118 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 118 I C 1.708 177.946 176.117 0.201 0.000 1.102 118 I CA 0.821 62.230 61.300 0.181 0.000 1.385 118 I CB -0.124 37.963 38.000 0.145 0.000 1.064 118 I HN 0.113 nan 8.210 nan 0.000 0.414 119 N N 0.415 119.164 118.700 0.082 0.000 2.244 119 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 119 N C 1.853 177.373 175.510 0.017 0.000 1.016 119 N CA 0.922 54.002 53.050 0.051 0.000 0.866 119 N CB -0.342 38.133 38.487 -0.019 0.000 0.980 119 N HN 0.343 nan 8.380 nan 0.000 0.430 120 R N 0.353 120.847 120.500 -0.009 0.000 2.073 120 R HA 0.010 4.350 4.340 -0.000 0.000 0.229 120 R C 1.458 177.716 176.300 -0.071 0.000 1.120 120 R CA 1.444 57.518 56.100 -0.042 0.000 0.967 120 R CB -0.244 30.029 30.300 -0.045 0.000 0.862 120 R HN 0.033 nan 8.270 nan 0.000 0.436 121 T N 0.107 114.598 114.554 -0.104 0.000 2.857 121 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 121 T C 0.774 175.220 174.700 -0.422 0.000 1.048 121 T CA 1.148 63.077 62.100 -0.285 0.000 1.139 121 T CB -0.084 68.538 68.868 -0.411 0.000 0.874 121 T HN 0.178 nan 8.240 nan 0.000 0.455 122 F N 1.114 121.060 119.950 -0.006 0.000 2.664 122 F HA 0.309 4.836 4.527 -0.000 0.000 0.303 122 F C 0.702 176.495 175.800 -0.011 0.000 1.092 122 F CA -0.559 57.443 58.000 0.004 0.000 1.305 122 F CB -0.275 38.742 39.000 0.029 0.000 1.054 122 F HN 0.082 nan 8.300 nan 0.000 0.565 123 E N 0.925 121.163 120.200 0.064 0.000 2.360 123 E HA -0.231 4.119 4.350 -0.000 0.000 0.238 123 E C -0.639 175.929 176.600 -0.054 0.000 1.186 123 E CA 0.125 56.519 56.400 -0.010 0.000 0.719 123 E CB -1.964 27.730 29.700 -0.011 0.000 1.236 123 E HN 0.387 nan 8.360 nan 0.000 0.386 124 L N 0.622 121.826 121.223 -0.033 0.000 2.289 124 L HA 0.328 4.668 4.340 -0.000 0.000 0.285 124 L C 0.721 177.313 176.870 -0.464 0.000 1.049 124 L CA -0.503 54.268 54.840 -0.115 0.000 0.804 124 L CB 1.691 43.901 42.059 0.251 0.000 1.195 124 L HN -0.013 nan 8.230 nan 0.000 0.428 125 S N 3.463 118.362 115.700 -1.335 0.000 2.489 125 S HA 0.302 4.772 4.470 -0.000 0.000 0.277 125 S C -1.571 172.690 174.600 -0.565 0.000 1.230 125 S CA -1.364 56.175 58.200 -1.102 0.000 1.053 125 S CB 1.159 63.352 63.200 -1.679 0.000 0.955 125 S HN 0.376 nan 8.310 nan 0.000 0.488 126 P HA -0.075 nan 4.420 nan 0.000 0.217 126 P C 1.362 178.662 177.300 -0.000 0.000 1.148 126 P CA 1.032 64.119 63.100 -0.022 0.000 0.828 126 P CB 0.047 31.720 31.700 -0.045 0.000 0.783 127 S N -1.727 113.890 115.700 -0.139 0.000 2.400 127 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 127 S C 1.525 176.170 174.600 0.074 0.000 1.025 127 S CA 0.980 59.166 58.200 -0.023 0.000 0.993 127 S CB -0.940 62.225 63.200 -0.058 0.000 0.808 127 S HN 0.223 nan 8.310 nan 0.000 0.478 128 W N 0.992 122.146 121.300 -0.242 0.000 2.355 128 W HA -0.029 4.631 4.660 -0.000 0.000 0.309 128 W C 2.007 178.369 176.519 -0.262 0.000 1.206 128 W CA 0.210 57.356 57.345 -0.331 0.000 1.284 128 W CB -1.654 27.500 29.460 -0.511 0.000 1.145 128 W HN 0.403 nan 8.180 nan 0.000 0.502 129 Y N -0.171 120.186 120.300 0.095 0.000 2.293 129 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 129 Y C 2.453 178.289 175.900 -0.108 0.000 1.137 129 Y CA 1.197 59.236 58.100 -0.102 0.000 1.202 129 Y CB -1.102 37.219 38.460 -0.232 0.000 0.990 129 Y HN -0.155 nan 8.280 nan 0.000 0.537 130 I N -0.376 120.267 120.570 0.122 0.000 2.315 130 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 130 I C 2.436 178.616 176.117 0.104 0.000 1.117 130 I CA 1.325 62.682 61.300 0.096 0.000 1.404 130 I CB -0.160 37.905 38.000 0.108 0.000 1.071 130 I HN 0.114 nan 8.210 nan 0.000 0.419 131 E N 1.457 121.750 120.200 0.154 0.000 2.085 131 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 131 E C 2.135 178.784 176.600 0.081 0.000 0.994 131 E CA 1.825 58.307 56.400 0.138 0.000 0.801 131 E CB -0.231 29.606 29.700 0.228 0.000 0.743 131 E HN 0.420 nan 8.360 nan 0.000 0.453 132 A N 0.249 123.085 122.820 0.026 0.000 1.933 132 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 132 A C 2.352 179.984 177.584 0.079 0.000 1.175 132 A CA 1.351 53.388 52.037 0.000 0.000 0.628 132 A CB -0.651 18.289 19.000 -0.100 0.000 0.814 132 A HN 0.336 nan 8.150 nan 0.000 0.444 133 L N -0.900 120.352 121.223 0.048 0.000 2.093 133 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 133 L C 2.545 179.476 176.870 0.102 0.000 1.085 133 L CA 1.437 56.323 54.840 0.078 0.000 0.755 133 L CB -0.378 41.715 42.059 0.057 0.000 0.904 133 L HN 0.341 nan 8.230 nan 0.000 0.435 134 K N -0.838 119.617 120.400 0.093 0.000 2.097 134 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 134 K C 2.102 178.744 176.600 0.070 0.000 1.049 134 K CA 1.506 57.838 56.287 0.075 0.000 0.933 134 K CB -0.238 32.303 32.500 0.069 0.000 0.717 134 K HN 0.182 nan 8.250 nan 0.000 0.442 135 Y N 1.753 122.046 120.300 -0.011 0.000 2.114 135 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 135 Y C 1.860 177.750 175.900 -0.018 0.000 1.143 135 Y CA 1.429 59.513 58.100 -0.027 0.000 1.135 135 Y CB -0.229 38.206 38.460 -0.041 0.000 0.980 135 Y HN -0.080 nan 8.280 nan 0.000 0.499 136 I N 0.282 120.906 120.570 0.089 0.000 2.194 136 I HA -0.373 3.797 4.170 -0.000 0.000 0.246 136 I C 2.484 178.595 176.117 -0.009 0.000 1.093 136 I CA 1.735 63.066 61.300 0.052 0.000 1.355 136 I CB -0.485 37.620 38.000 0.175 0.000 1.046 136 I HN 0.201 nan 8.210 nan 0.000 0.413 137 K N 0.832 121.245 120.400 0.020 0.000 2.020 137 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 137 K C 2.104 178.489 176.600 -0.358 0.000 1.050 137 K CA 1.794 58.075 56.287 -0.010 0.000 0.929 137 K CB -0.286 32.233 32.500 0.032 0.000 0.714 137 K HN 0.337 nan 8.250 nan 0.000 0.443 138 A N 0.736 123.379 122.820 -0.295 0.000 2.209 138 A HA -0.066 4.254 4.320 -0.000 0.000 0.212 138 A C 1.191 178.510 177.584 -0.442 0.000 1.158 138 A CA 1.105 52.941 52.037 -0.334 0.000 0.742 138 A CB -0.109 18.748 19.000 -0.238 0.000 0.790 138 A HN 0.327 nan 8.150 nan 0.000 0.472 139 N N -1.469 116.906 118.700 -0.541 0.000 2.143 139 N HA 0.005 4.745 4.740 -0.000 0.000 0.222 139 N C 0.782 176.127 175.510 -0.274 0.000 1.264 139 N CA 0.611 53.388 53.050 -0.455 0.000 0.897 139 N CB 0.143 38.220 38.487 -0.682 0.000 1.092 139 N HN 0.812 nan 8.380 nan 0.000 0.516 140 H N -0.015 118.993 119.070 -0.103 0.000 2.521 140 H HA 0.175 4.731 4.556 -0.000 0.000 0.286 140 H C 1.546 176.857 175.328 -0.028 0.000 1.034 140 H CA 1.167 57.190 56.048 -0.041 0.000 1.278 140 H CB -0.541 29.215 29.762 -0.010 0.000 1.386 140 H HN 0.116 nan 8.280 nan 0.000 0.567 141 G N 0.214 109.014 108.800 0.001 0.000 2.166 141 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 141 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 141 G C 0.180 175.177 174.900 0.161 0.000 0.986 141 G CA 0.512 45.642 45.100 0.051 0.000 0.683 141 G HN 0.464 nan 8.290 nan 0.000 0.527 142 L N 0.417 121.885 121.223 0.407 0.000 2.472 142 L HA 0.591 4.931 4.340 -0.000 0.000 0.260 142 L C 1.069 178.029 176.870 0.151 0.000 1.209 142 L CA 0.405 55.369 54.840 0.206 0.000 0.817 142 L CB 1.156 43.227 42.059 0.020 0.000 1.106 142 L HN 0.539 nan 8.230 nan 0.000 0.479 143 S N -0.643 115.101 115.700 0.074 0.000 2.570 143 S HA 0.826 5.296 4.470 -0.000 0.000 0.270 143 S C -0.215 174.404 174.600 0.031 0.000 1.149 143 S CA -0.234 57.999 58.200 0.054 0.000 0.837 143 S CB 1.701 64.924 63.200 0.039 0.000 1.124 143 S HN 1.256 nan 8.310 nan 0.000 0.465 144 G N 1.799 110.613 108.800 0.024 0.000 2.539 144 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 144 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 144 G C 0.088 174.991 174.900 0.006 0.000 1.233 144 G CA 0.620 45.727 45.100 0.013 0.000 0.936 144 G HN 0.777 nan 8.290 nan 0.000 0.571 145 D N 0.490 120.890 120.400 0.001 0.000 2.144 145 D HA 0.028 4.668 4.640 -0.000 0.000 0.199 145 D C 2.788 179.079 176.300 -0.016 0.000 0.984 145 D CA 2.182 56.178 54.000 -0.008 0.000 0.834 145 D CB -0.746 40.053 40.800 -0.003 0.000 0.955 145 D HN 0.855 nan 8.370 nan 0.000 0.465 146 A N 1.238 124.052 122.820 -0.009 0.000 1.883 146 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 146 A C 2.354 179.904 177.584 -0.057 0.000 1.186 146 A CA 2.473 54.498 52.037 -0.021 0.000 0.624 146 A CB -0.730 18.263 19.000 -0.012 0.000 0.822 146 A HN 0.261 nan 8.150 nan 0.000 0.444 147 A N -0.696 122.103 122.820 -0.035 0.000 1.898 147 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 147 A C 2.225 179.795 177.584 -0.024 0.000 1.181 147 A CA 1.695 53.718 52.037 -0.025 0.000 0.620 147 A CB -0.941 18.116 19.000 0.094 0.000 0.819 147 A HN 0.425 nan 8.150 nan 0.000 0.442 148 V N 0.077 119.977 119.914 -0.024 0.000 2.343 148 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 148 V C 2.508 178.540 176.094 -0.104 0.000 1.051 148 V CA 2.317 64.591 62.300 -0.042 0.000 1.036 148 V CB -0.741 31.060 31.823 -0.037 0.000 0.654 148 V HN 0.697 nan 8.190 nan 0.000 0.451 149 E N 0.034 120.161 120.200 -0.122 0.000 2.047 149 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 149 E C 2.329 178.755 176.600 -0.290 0.000 0.987 149 E CA 1.214 57.477 56.400 -0.228 0.000 0.799 149 E CB -0.178 29.452 29.700 -0.117 0.000 0.752 149 E HN 0.550 nan 8.360 nan 0.000 0.449 150 A N 1.555 124.301 122.820 -0.123 0.000 1.908 150 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 150 A C 1.871 179.434 177.584 -0.035 0.000 1.181 150 A CA 1.721 53.726 52.037 -0.053 0.000 0.627 150 A CB -0.631 18.247 19.000 -0.203 0.000 0.818 150 A HN 0.241 nan 8.150 nan 0.000 0.445 151 N N 0.357 119.033 118.700 -0.039 0.000 2.309 151 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 151 N C 2.000 177.504 175.510 -0.011 0.000 1.018 151 N CA 1.602 54.672 53.050 0.034 0.000 0.876 151 N CB -0.426 38.097 38.487 0.060 0.000 0.972 151 N HN 0.680 nan 8.380 nan 0.000 0.434 152 S N -0.316 115.295 115.700 -0.149 0.000 2.402 152 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 152 S C 1.766 176.305 174.600 -0.102 0.000 1.021 152 S CA 0.590 58.679 58.200 -0.185 0.000 0.974 152 S CB -0.483 62.506 63.200 -0.352 0.000 0.800 152 S HN 0.243 nan 8.310 nan 0.000 0.484 153 Y N 1.630 121.975 120.300 0.075 0.000 2.286 153 Y HA 0.313 4.863 4.550 -0.000 0.000 0.293 153 Y C 2.248 178.262 175.900 0.190 0.000 1.124 153 Y CA -0.101 58.069 58.100 0.117 0.000 1.178 153 Y CB -0.760 37.738 38.460 0.064 0.000 1.010 153 Y HN 0.209 nan 8.280 nan 0.000 0.536 154 L N -0.370 121.016 121.223 0.271 0.000 2.056 154 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 154 L C 1.917 178.905 176.870 0.197 0.000 1.078 154 L CA 1.427 56.403 54.840 0.227 0.000 0.749 154 L CB -0.384 41.783 42.059 0.181 0.000 0.901 154 L HN 0.109 nan 8.230 nan 0.000 0.433 155 D N -1.327 119.171 120.400 0.164 0.000 2.219 155 D HA -0.202 4.438 4.640 -0.000 0.000 0.205 155 D C 1.842 178.246 176.300 0.174 0.000 0.970 155 D CA 0.904 54.985 54.000 0.135 0.000 0.851 155 D CB 0.053 40.909 40.800 0.094 0.000 0.943 155 D HN 0.310 nan 8.370 nan 0.000 0.488 156 Y N 1.656 122.015 120.300 0.099 0.000 2.163 156 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 156 Y C 2.228 178.197 175.900 0.115 0.000 1.136 156 Y CA 1.700 59.864 58.100 0.106 0.000 1.147 156 Y CB -0.378 38.173 38.460 0.152 0.000 0.987 156 Y HN -0.064 nan 8.280 nan 0.000 0.509 157 A N 0.414 123.338 122.820 0.173 0.000 1.933 157 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 157 A C 2.320 179.936 177.584 0.053 0.000 1.175 157 A CA 1.875 53.973 52.037 0.102 0.000 0.628 157 A CB -1.153 18.025 19.000 0.296 0.000 0.814 157 A HN 0.585 nan 8.150 nan 0.000 0.444 158 I N 0.027 120.643 120.570 0.076 0.000 2.226 158 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 158 I C 2.193 178.317 176.117 0.011 0.000 1.100 158 I CA 1.172 62.504 61.300 0.053 0.000 1.374 158 I CB -0.365 37.675 38.000 0.067 0.000 1.057 158 I HN 0.376 nan 8.210 nan 0.000 0.413 159 N N 0.824 119.512 118.700 -0.019 0.000 2.244 159 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 159 N C 1.843 177.293 175.510 -0.099 0.000 1.016 159 N CA 1.379 54.401 53.050 -0.047 0.000 0.866 159 N CB -0.032 38.431 38.487 -0.039 0.000 0.980 159 N HN 0.323 nan 8.380 nan 0.000 0.430 160 A N 0.678 123.391 122.820 -0.178 0.000 2.067 160 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 160 A C 2.038 179.574 177.584 -0.080 0.000 1.158 160 A CA 0.671 52.597 52.037 -0.183 0.000 0.661 160 A CB -0.256 18.579 19.000 -0.274 0.000 0.801 160 A HN 0.197 nan 8.150 nan 0.000 0.452 161 L N -0.083 121.117 121.223 -0.039 0.000 2.607 161 L HA 0.119 4.459 4.340 -0.000 0.000 0.228 161 L C 0.551 177.415 176.870 -0.010 0.000 1.123 161 L CA 0.178 55.012 54.840 -0.010 0.000 0.890 161 L CB -0.032 42.042 42.059 0.026 0.000 1.103 161 L HN 0.420 nan 8.230 nan 0.000 0.468 162 S N 0.000 115.692 115.700 -0.013 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 162 S CB 0.000 63.206 63.200 0.010 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517