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 3g2y_1_A DATA FIRST_RESID 26 DATA SEQUENCE TSAVQQKLAA LEKSSGGRLG VALIDTADNT QVXLYRGDER FPMCSTSKVM DATA SEQUENCE AAAAVLKQSE TQKQLLNQPV EIKPADLVNY NPIAEKHVNG TMTLAELSAA DATA SEQUENCE ALQYSDNTAM NKLIAQLGGP GGVTAFARAI GDETFRLDRT EPTLNTAIPG DATA SEQUENCE DPRDTTTPRA MAQTLRQLTL GHALGETQRA QLVTWLKGNT TGAASIRAGL DATA SEQUENCE PTSWTAGDKT GSGXDYGTTN DIAVIWPXQG RAPLVLVTYF TQPQQNAESR DATA SEQUENCE RDVLASAARI IAEGL 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.726 174.700 0.043 0.000 1.109 26 T CA 0.000 62.129 62.100 0.048 0.000 1.349 26 T CB 0.000 68.902 68.868 0.056 0.000 0.612 27 S N 1.818 117.547 115.700 0.048 0.000 2.669 27 S HA 0.755 5.225 4.470 0.001 0.000 0.270 27 S C 1.876 176.496 174.600 0.033 0.000 1.225 27 S CA -0.227 57.995 58.200 0.036 0.000 0.991 27 S CB 1.130 64.351 63.200 0.034 0.000 0.987 27 S HN 0.981 nan 8.310 nan 0.000 0.552 28 A N 0.928 123.761 122.820 0.021 0.000 1.908 28 A HA -0.011 4.310 4.320 0.001 0.000 0.218 28 A C 2.160 179.747 177.584 0.006 0.000 1.181 28 A CA 1.768 53.813 52.037 0.012 0.000 0.627 28 A CB -1.418 17.586 19.000 0.007 0.000 0.818 28 A HN 0.792 nan 8.150 nan 0.000 0.445 29 V N -0.171 119.748 119.914 0.008 0.000 2.295 29 V HA -0.328 3.792 4.120 0.001 0.000 0.246 29 V C 2.648 178.738 176.094 -0.006 0.000 1.049 29 V CA 2.311 64.609 62.300 -0.004 0.000 1.024 29 V CB -0.910 30.916 31.823 0.005 0.000 0.648 29 V HN 0.651 nan 8.190 nan 0.000 0.447 30 Q N -0.648 119.177 119.800 0.042 0.000 2.124 30 Q HA -0.270 4.070 4.340 0.001 0.000 0.202 30 Q C 2.377 178.413 176.000 0.060 0.000 0.977 30 Q CA 1.731 57.598 55.803 0.107 0.000 0.850 30 Q CB -0.186 28.663 28.738 0.184 0.000 0.901 30 Q HN 0.692 nan 8.270 nan 0.000 0.429 31 Q N 0.486 120.310 119.800 0.041 0.000 2.084 31 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 31 Q C 1.908 177.892 176.000 -0.027 0.000 0.978 31 Q CA 1.196 57.014 55.803 0.025 0.000 0.844 31 Q CB 0.036 28.788 28.738 0.023 0.000 0.898 31 Q HN 0.243 nan 8.270 nan 0.000 0.426 32 K N 0.408 120.779 120.400 -0.049 0.000 2.057 32 K HA -0.104 4.217 4.320 0.001 0.000 0.206 32 K C 2.059 178.573 176.600 -0.143 0.000 1.050 32 K CA 0.961 57.202 56.287 -0.076 0.000 0.935 32 K CB -0.087 32.375 32.500 -0.063 0.000 0.715 32 K HN 0.158 nan 8.250 nan 0.000 0.439 33 L N 0.495 121.580 121.223 -0.231 0.000 2.083 33 L HA -0.181 4.159 4.340 0.001 0.000 0.209 33 L C 2.572 179.104 176.870 -0.564 0.000 1.083 33 L CA 1.059 55.632 54.840 -0.446 0.000 0.752 33 L CB -0.584 41.085 42.059 -0.649 0.000 0.899 33 L HN 0.214 nan 8.230 nan 0.000 0.433 34 A N 0.070 122.641 122.820 -0.415 0.000 1.902 34 A HA -0.151 4.170 4.320 0.001 0.000 0.217 34 A C 2.540 180.101 177.584 -0.038 0.000 1.181 34 A CA 1.693 53.664 52.037 -0.109 0.000 0.623 34 A CB -0.633 18.445 19.000 0.130 0.000 0.818 34 A HN 0.395 nan 8.150 nan 0.000 0.443 35 A N -0.422 122.366 122.820 -0.053 0.000 1.898 35 A HA 0.003 4.323 4.320 0.001 0.000 0.216 35 A C 2.126 179.687 177.584 -0.038 0.000 1.181 35 A CA 1.669 53.689 52.037 -0.028 0.000 0.620 35 A CB -0.631 18.352 19.000 -0.029 0.000 0.819 35 A HN 0.747 nan 8.150 nan 0.000 0.442 36 L N 0.292 121.467 121.223 -0.081 0.000 2.012 36 L HA -0.188 4.152 4.340 0.001 0.000 0.210 36 L C 2.275 179.121 176.870 -0.041 0.000 1.073 36 L CA 2.848 57.638 54.840 -0.083 0.000 0.748 36 L CB -0.739 41.242 42.059 -0.130 0.000 0.891 36 L HN 0.612 nan 8.230 nan 0.000 0.431 37 E N -0.393 119.790 120.200 -0.028 0.000 2.085 37 E HA -0.326 4.024 4.350 0.001 0.000 0.194 37 E C 2.299 178.973 176.600 0.124 0.000 0.994 37 E CA 1.620 58.081 56.400 0.101 0.000 0.801 37 E CB -0.198 29.599 29.700 0.161 0.000 0.743 37 E HN 0.565 nan 8.360 nan 0.000 0.453 38 K N 0.018 120.466 120.400 0.081 0.000 2.063 38 K HA -0.111 4.209 4.320 0.001 0.000 0.208 38 K C 2.046 178.685 176.600 0.066 0.000 1.048 38 K CA 1.723 58.056 56.287 0.076 0.000 0.928 38 K CB -0.029 32.504 32.500 0.055 0.000 0.713 38 K HN 0.011 nan 8.250 nan 0.000 0.442 39 S N 0.166 115.892 115.700 0.043 0.000 2.515 39 S HA -0.074 4.396 4.470 0.001 0.000 0.231 39 S C 1.755 176.385 174.600 0.049 0.000 0.987 39 S CA 1.007 59.226 58.200 0.032 0.000 0.936 39 S CB 0.072 63.275 63.200 0.004 0.000 0.766 39 S HN 0.527 nan 8.310 nan 0.000 0.528 40 S N 0.612 116.363 115.700 0.085 0.000 2.478 40 S HA 0.309 4.780 4.470 0.001 0.000 0.222 40 S C 1.786 176.531 174.600 0.241 0.000 1.008 40 S CA 0.892 59.174 58.200 0.136 0.000 0.928 40 S CB -0.242 63.045 63.200 0.145 0.000 0.781 40 S HN 0.691 nan 8.310 nan 0.000 0.518 41 G N 0.347 109.263 108.800 0.193 0.000 2.253 41 G HA2 -0.119 3.841 3.960 0.001 0.000 0.251 41 G HA3 -0.119 3.841 3.960 0.001 0.000 0.251 41 G C 0.495 175.483 174.900 0.146 0.000 0.998 41 G CA 0.142 45.335 45.100 0.154 0.000 0.621 41 G HN 1.155 nan 8.290 nan 0.000 0.524 42 G N -0.803 108.138 108.800 0.235 0.000 2.971 42 G HA2 0.677 4.637 3.960 0.001 0.000 0.235 42 G HA3 0.677 4.637 3.960 0.001 0.000 0.235 42 G C -0.419 174.522 174.900 0.069 0.000 1.351 42 G CA -0.125 44.955 45.100 -0.034 0.000 1.039 42 G HN 0.593 nan 8.290 nan 0.000 0.563 43 R N -0.689 119.755 120.500 -0.092 0.000 2.437 43 R HA 0.581 4.921 4.340 0.001 0.000 0.310 43 R C -1.700 174.855 176.300 0.424 0.000 0.955 43 R CA -0.626 55.578 56.100 0.173 0.000 0.851 43 R CB 1.374 31.716 30.300 0.070 0.000 1.161 43 R HN 0.356 nan 8.270 nan 0.000 0.446 44 L N 3.362 124.930 121.223 0.574 0.000 2.341 44 L HA 0.744 5.085 4.340 0.001 0.000 0.278 44 L C -0.802 176.365 176.870 0.494 0.000 1.005 44 L CA -0.081 55.091 54.840 0.554 0.000 0.818 44 L CB 2.109 44.416 42.059 0.414 0.000 1.259 44 L HN 0.739 nan 8.230 nan 0.000 0.418 45 G N 4.244 113.063 108.800 0.030 0.000 2.590 45 G HA2 0.648 4.608 3.960 0.001 0.000 0.310 45 G HA3 0.648 4.608 3.960 0.001 0.000 0.310 45 G C -1.860 172.961 174.900 -0.131 0.000 1.347 45 G CA -0.455 44.572 45.100 -0.123 0.000 0.963 45 G HN 0.542 nan 8.290 nan 0.000 0.494 46 V N 0.647 120.574 119.914 0.022 0.000 2.709 46 V HA 0.857 4.978 4.120 0.001 0.000 0.308 46 V C -0.098 175.981 176.094 -0.026 0.000 1.062 46 V CA -0.786 61.495 62.300 -0.030 0.000 0.901 46 V CB 1.739 33.580 31.823 0.030 0.000 1.003 46 V HN 1.257 nan 8.190 nan 0.000 0.425 47 A N 4.320 127.089 122.820 -0.085 0.000 2.381 47 A HA 0.875 5.195 4.320 0.001 0.000 0.299 47 A C -1.503 176.042 177.584 -0.065 0.000 1.049 47 A CA -0.448 51.554 52.037 -0.058 0.000 0.715 47 A CB 1.514 20.474 19.000 -0.067 0.000 1.222 47 A HN 0.976 nan 8.150 nan 0.000 0.428 48 L N 3.217 124.417 121.223 -0.039 0.000 2.329 48 L HA 0.818 5.158 4.340 0.001 0.000 0.279 48 L C -1.181 175.663 176.870 -0.044 0.000 1.014 48 L CA -0.350 54.464 54.840 -0.043 0.000 0.814 48 L CB 1.180 43.224 42.059 -0.024 0.000 1.257 48 L HN 0.581 nan 8.230 nan 0.000 0.424 49 I N 4.188 124.721 120.570 -0.060 0.000 2.389 49 I HA 0.319 4.490 4.170 0.001 0.000 0.288 49 I C -0.982 175.088 176.117 -0.078 0.000 0.999 49 I CA -0.569 60.694 61.300 -0.062 0.000 1.129 49 I CB 1.683 39.642 38.000 -0.068 0.000 1.288 49 I HN 0.553 nan 8.210 nan 0.000 0.444 50 D N 4.577 124.938 120.400 -0.066 0.000 2.359 50 D HA 0.097 4.737 4.640 0.001 0.000 0.230 50 D C 1.207 177.459 176.300 -0.081 0.000 1.118 50 D CA -0.304 53.648 54.000 -0.079 0.000 0.844 50 D CB 1.419 42.185 40.800 -0.056 0.000 1.059 50 D HN 0.658 nan 8.370 nan 0.000 0.493 51 T N 0.935 115.426 114.554 -0.105 0.000 3.160 51 T HA 0.069 4.420 4.350 0.001 0.000 0.257 51 T C 1.703 176.359 174.700 -0.074 0.000 1.147 51 T CA 0.584 62.629 62.100 -0.092 0.000 1.064 51 T CB 0.042 68.844 68.868 -0.109 0.000 0.949 51 T HN 0.273 nan 8.240 nan 0.000 0.526 52 A N 2.751 125.526 122.820 -0.075 0.000 1.933 52 A HA -0.036 4.284 4.320 0.001 0.000 0.218 52 A C 1.907 179.466 177.584 -0.042 0.000 1.175 52 A CA 1.670 53.672 52.037 -0.058 0.000 0.628 52 A CB -0.353 18.610 19.000 -0.061 0.000 0.814 52 A HN 0.769 nan 8.150 nan 0.000 0.444 53 D N -4.583 115.793 120.400 -0.040 0.000 2.516 53 D HA 0.063 4.703 4.640 0.001 0.000 0.241 53 D C 0.155 176.438 176.300 -0.029 0.000 1.246 53 D CA 0.207 54.189 54.000 -0.030 0.000 0.808 53 D CB -0.552 40.234 40.800 -0.023 0.000 1.147 53 D HN 0.214 nan 8.370 nan 0.000 0.527 54 N N 0.374 119.052 118.700 -0.038 0.000 2.828 54 N HA -0.160 4.581 4.740 0.001 0.000 0.248 54 N C -0.114 175.378 175.510 -0.030 0.000 1.044 54 N CA 1.526 54.554 53.050 -0.037 0.000 0.851 54 N CB -2.282 36.187 38.487 -0.031 0.000 1.136 54 N HN 0.673 nan 8.380 nan 0.000 0.572 55 T N -1.768 112.769 114.554 -0.027 0.000 2.828 55 T HA 0.453 4.803 4.350 0.001 0.000 0.290 55 T C 0.289 174.976 174.700 -0.021 0.000 1.019 55 T CA -0.250 61.839 62.100 -0.019 0.000 1.031 55 T CB 1.898 70.758 68.868 -0.014 0.000 1.001 55 T HN 0.144 nan 8.240 nan 0.000 0.531 56 Q N 0.265 120.058 119.800 -0.013 0.000 2.394 56 Q HA 0.705 5.046 4.340 0.001 0.000 0.273 56 Q C -1.111 174.889 176.000 0.000 0.000 1.089 56 Q CA -1.066 54.730 55.803 -0.011 0.000 0.812 56 Q CB 2.722 31.454 28.738 -0.010 0.000 1.353 56 Q HN 0.562 nan 8.270 nan 0.000 0.438 60 Y N 2.799 123.111 120.300 0.020 0.000 2.331 60 Y HA 0.487 5.038 4.550 0.001 0.000 0.326 60 Y C 0.333 176.286 175.900 0.087 0.000 1.020 60 Y CA -0.672 57.455 58.100 0.045 0.000 1.136 60 Y CB 1.345 39.827 38.460 0.037 0.000 1.157 60 Y HN 0.591 nan 8.280 nan 0.000 0.444 61 R N 2.917 123.203 120.500 -0.357 0.000 3.502 61 R HA -0.230 4.111 4.340 0.001 0.000 0.266 61 R C 1.136 177.497 176.300 0.101 0.000 1.077 61 R CA 0.760 56.806 56.100 -0.091 0.000 0.718 61 R CB -1.664 28.677 30.300 0.069 0.000 1.120 61 R HN 0.996 nan 8.270 nan 0.000 0.457 62 G N 0.243 109.069 108.800 0.044 0.000 2.470 62 G HA2 -0.207 3.753 3.960 0.001 0.000 0.220 62 G HA3 -0.207 3.753 3.960 0.001 0.000 0.220 62 G C 0.783 175.736 174.900 0.089 0.000 1.121 62 G CA 0.834 45.975 45.100 0.068 0.000 0.766 62 G HN 0.369 nan 8.290 nan 0.000 0.553 63 D N 0.110 120.553 120.400 0.071 0.000 2.440 63 D HA 0.119 4.759 4.640 0.001 0.000 0.216 63 D C 0.324 176.662 176.300 0.062 0.000 1.150 63 D CA -0.014 54.023 54.000 0.062 0.000 0.832 63 D CB 0.639 41.454 40.800 0.026 0.000 0.992 63 D HN 0.415 nan 8.370 nan 0.000 0.502 64 E N 1.017 121.279 120.200 0.103 0.000 2.277 64 E HA 0.322 4.673 4.350 0.001 0.000 0.274 64 E C 0.245 176.884 176.600 0.065 0.000 1.022 64 E CA -0.472 55.939 56.400 0.019 0.000 0.853 64 E CB 1.889 31.546 29.700 -0.071 0.000 1.086 64 E HN -0.132 nan 8.360 nan 0.000 0.397 65 R N 1.669 122.115 120.500 -0.091 0.000 2.441 65 R HA 0.390 4.730 4.340 0.001 0.000 0.284 65 R C -0.761 175.381 176.300 -0.263 0.000 1.070 65 R CA 0.010 56.084 56.100 -0.043 0.000 1.047 65 R CB 0.515 30.772 30.300 -0.073 0.000 1.016 65 R HN 0.340 nan 8.270 nan 0.000 0.477 66 F N 1.993 121.932 119.950 -0.017 0.000 2.588 66 F HA 0.359 4.887 4.527 0.001 0.000 0.310 66 F C -2.032 173.636 175.800 -0.220 0.000 1.082 66 F CA -2.797 55.141 58.000 -0.102 0.000 0.929 66 F CB 1.923 40.885 39.000 -0.062 0.000 1.254 66 F HN 0.335 nan 8.300 nan 0.000 0.455 67 P HA 0.219 nan 4.420 nan 0.000 0.271 67 P C 0.259 177.402 177.300 -0.262 0.000 1.220 67 P CA -0.017 63.001 63.100 -0.137 0.000 0.768 67 P CB 0.693 32.333 31.700 -0.099 0.000 0.848 68 M N 1.101 120.560 119.600 -0.235 0.000 2.288 68 M HA -0.078 4.402 4.480 0.001 0.000 0.266 68 M C 1.003 177.225 176.300 -0.130 0.000 1.072 68 M CA 0.846 55.998 55.300 -0.247 0.000 1.132 68 M CB -0.617 31.942 32.600 -0.068 0.000 1.386 68 M HN 0.416 nan 8.290 nan 0.000 0.432 69 C N -0.908 118.345 119.300 -0.078 0.000 0.168 69 C HA -0.283 4.178 4.460 0.001 0.000 0.017 69 C C 2.150 177.154 174.990 0.023 0.000 0.171 69 C CA 0.702 59.707 59.018 -0.021 0.000 0.499 69 C CB -1.804 25.924 27.740 -0.019 0.000 3.212 69 C HN 0.546 nan 8.230 nan 0.000 1.118 70 S N 0.924 116.649 115.700 0.041 0.000 2.547 70 S HA -0.093 4.377 4.470 0.001 0.000 0.235 70 S C 1.697 176.356 174.600 0.100 0.000 0.980 70 S CA 1.592 59.833 58.200 0.069 0.000 0.941 70 S CB -0.479 62.761 63.200 0.066 0.000 0.763 70 S HN 0.975 nan 8.310 nan 0.000 0.532 71 T N 0.321 114.946 114.554 0.118 0.000 2.977 71 T HA -0.087 4.263 4.350 0.001 0.000 0.271 71 T C 1.837 176.660 174.700 0.206 0.000 1.105 71 T CA 1.284 63.489 62.100 0.175 0.000 1.116 71 T CB -0.543 68.483 68.868 0.263 0.000 0.878 71 T HN 0.458 nan 8.240 nan 0.000 0.509 72 S N 1.342 117.162 115.700 0.199 0.000 2.474 72 S HA 0.002 4.473 4.470 0.001 0.000 0.235 72 S C 1.865 176.600 174.600 0.225 0.000 0.997 72 S CA 0.408 58.779 58.200 0.286 0.000 0.949 72 S CB -0.466 62.875 63.200 0.236 0.000 0.766 72 S HN 0.595 nan 8.310 nan 0.000 0.517 73 K N 0.890 121.380 120.400 0.149 0.000 2.211 73 K HA -0.007 4.313 4.320 0.001 0.000 0.204 73 K C 1.897 178.555 176.600 0.096 0.000 1.047 73 K CA 1.237 57.586 56.287 0.103 0.000 0.935 73 K CB -0.471 32.073 32.500 0.074 0.000 0.728 73 K HN 0.287 nan 8.250 nan 0.000 0.452 74 V N 1.215 121.204 119.914 0.124 0.000 2.295 74 V HA -0.277 3.844 4.120 0.001 0.000 0.246 74 V C 2.288 178.448 176.094 0.111 0.000 1.049 74 V CA 1.499 63.873 62.300 0.123 0.000 1.024 74 V CB -0.333 31.571 31.823 0.135 0.000 0.648 74 V HN 0.350 nan 8.190 nan 0.000 0.447 75 M N -0.165 119.502 119.600 0.112 0.000 2.117 75 M HA -0.110 4.370 4.480 0.001 0.000 0.262 75 M C 2.374 178.696 176.300 0.036 0.000 1.065 75 M CA 2.192 57.526 55.300 0.056 0.000 1.114 75 M CB -1.511 30.985 32.600 -0.172 0.000 1.361 75 M HN 0.414 nan 8.290 nan 0.000 0.408 76 A N -0.013 122.842 122.820 0.058 0.000 1.873 76 A HA 0.040 4.360 4.320 0.001 0.000 0.215 76 A C 2.421 179.972 177.584 -0.055 0.000 1.186 76 A CA 2.029 54.071 52.037 0.008 0.000 0.616 76 A CB -0.933 18.096 19.000 0.048 0.000 0.823 76 A HN 0.462 nan 8.150 nan 0.000 0.442 77 A N -0.116 122.694 122.820 -0.017 0.000 1.902 77 A HA 0.164 4.485 4.320 0.001 0.000 0.217 77 A C 2.485 180.072 177.584 0.005 0.000 1.181 77 A CA 2.061 54.094 52.037 -0.006 0.000 0.623 77 A CB -0.976 18.032 19.000 0.013 0.000 0.818 77 A HN 1.048 nan 8.150 nan 0.000 0.443 78 A N -0.186 122.622 122.820 -0.020 0.000 1.933 78 A HA 0.179 4.499 4.320 0.001 0.000 0.218 78 A C 2.469 179.726 177.584 -0.545 0.000 1.175 78 A CA 1.967 53.956 52.037 -0.080 0.000 0.628 78 A CB -0.911 18.162 19.000 0.122 0.000 0.814 78 A HN 1.033 nan 8.150 nan 0.000 0.444 79 A N -0.599 121.685 122.820 -0.894 0.000 1.930 79 A HA 0.028 4.348 4.320 0.001 0.000 0.217 79 A C 2.193 179.454 177.584 -0.539 0.000 1.175 79 A CA 1.720 52.974 52.037 -1.305 0.000 0.627 79 A CB -0.779 17.737 19.000 -0.807 0.000 0.815 79 A HN 0.373 nan 8.150 nan 0.000 0.443 80 V N 0.011 119.760 119.914 -0.275 0.000 2.427 80 V HA -0.217 3.904 4.120 0.001 0.000 0.248 80 V C 2.523 178.577 176.094 -0.066 0.000 1.051 80 V CA 1.699 63.928 62.300 -0.118 0.000 1.048 80 V CB -0.737 31.056 31.823 -0.049 0.000 0.666 80 V HN 0.560 nan 8.190 nan 0.000 0.456 81 L N 0.035 121.233 121.223 -0.041 0.000 2.042 81 L HA -0.232 4.108 4.340 0.001 0.000 0.210 81 L C 2.638 179.492 176.870 -0.027 0.000 1.076 81 L CA 1.824 56.669 54.840 0.008 0.000 0.749 81 L CB -0.565 41.525 42.059 0.052 0.000 0.893 81 L HN 0.304 nan 8.230 nan 0.000 0.432 82 K N 0.426 120.768 120.400 -0.096 0.000 2.032 82 K HA -0.216 4.105 4.320 0.001 0.000 0.209 82 K C 2.055 178.648 176.600 -0.011 0.000 1.048 82 K CA 1.642 57.916 56.287 -0.023 0.000 0.927 82 K CB -0.263 32.243 32.500 0.011 0.000 0.712 82 K HN 0.292 nan 8.250 nan 0.000 0.441 83 Q N -0.094 119.677 119.800 -0.049 0.000 2.135 83 Q HA -0.145 4.195 4.340 0.001 0.000 0.204 83 Q C 1.980 177.979 176.000 -0.001 0.000 0.981 83 Q CA 1.877 57.670 55.803 -0.017 0.000 0.856 83 Q CB -0.250 28.471 28.738 -0.028 0.000 0.902 83 Q HN 0.566 nan 8.270 nan 0.000 0.425 84 S N 0.242 115.941 115.700 -0.001 0.000 2.474 84 S HA -0.128 4.342 4.470 0.001 0.000 0.235 84 S C 1.439 176.045 174.600 0.010 0.000 0.997 84 S CA 0.779 58.985 58.200 0.010 0.000 0.949 84 S CB -0.075 63.137 63.200 0.020 0.000 0.766 84 S HN 0.328 nan 8.310 nan 0.000 0.517 85 E N 1.168 121.375 120.200 0.012 0.000 2.204 85 E HA -0.089 4.261 4.350 0.001 0.000 0.195 85 E C 1.553 178.161 176.600 0.013 0.000 0.990 85 E CA 1.527 57.935 56.400 0.015 0.000 0.821 85 E CB -0.200 29.515 29.700 0.025 0.000 0.750 85 E HN 0.919 nan 8.360 nan 0.000 0.477 86 T N -2.517 112.045 114.554 0.014 0.000 3.085 86 T HA 0.169 4.520 4.350 0.001 0.000 0.264 86 T C 0.414 175.120 174.700 0.009 0.000 1.019 86 T CA -0.350 61.758 62.100 0.012 0.000 0.910 86 T CB 0.361 69.238 68.868 0.015 0.000 1.059 86 T HN -0.098 nan 8.240 nan 0.000 0.542 87 Q N 0.943 120.748 119.800 0.009 0.000 2.695 87 Q HA 0.351 4.691 4.340 0.001 0.000 0.246 87 Q C 0.592 176.597 176.000 0.008 0.000 0.961 87 Q CA -0.424 55.384 55.803 0.008 0.000 0.708 87 Q CB 1.998 30.741 28.738 0.008 0.000 1.282 87 Q HN 0.171 nan 8.270 nan 0.000 0.482 88 K N 1.147 121.551 120.400 0.006 0.000 2.160 88 K HA -0.205 4.115 4.320 0.001 0.000 0.206 88 K C 0.976 177.580 176.600 0.007 0.000 1.047 88 K CA 1.527 57.816 56.287 0.004 0.000 0.930 88 K CB 0.477 32.979 32.500 0.002 0.000 0.720 88 K HN 0.419 nan 8.250 nan 0.000 0.450 89 Q N 0.268 120.072 119.800 0.008 0.000 2.319 89 Q HA 0.007 4.347 4.340 0.001 0.000 0.202 89 Q C 1.629 177.637 176.000 0.013 0.000 0.896 89 Q CA 0.044 55.852 55.803 0.009 0.000 0.942 89 Q CB 0.311 29.052 28.738 0.006 0.000 1.083 89 Q HN 0.242 nan 8.270 nan 0.000 0.510 90 L N 0.366 121.598 121.223 0.015 0.000 2.042 90 L HA -0.139 4.201 4.340 0.001 0.000 0.210 90 L C 1.772 178.657 176.870 0.026 0.000 1.076 90 L CA 1.655 56.505 54.840 0.017 0.000 0.749 90 L CB -0.448 41.620 42.059 0.015 0.000 0.893 90 L HN 0.189 nan 8.230 nan 0.000 0.432 91 L N -0.322 120.925 121.223 0.040 0.000 2.362 91 L HA -0.124 4.217 4.340 0.001 0.000 0.219 91 L C 1.350 178.249 176.870 0.049 0.000 1.134 91 L CA 0.471 55.350 54.840 0.066 0.000 0.807 91 L CB -0.602 41.519 42.059 0.103 0.000 0.927 91 L HN 0.388 nan 8.230 nan 0.000 0.447 92 N N -0.645 118.072 118.700 0.029 0.000 2.280 92 N HA 0.022 4.762 4.740 0.001 0.000 0.192 92 N C 0.173 175.687 175.510 0.006 0.000 1.109 92 N CA 0.205 53.265 53.050 0.017 0.000 0.855 92 N CB 0.235 38.730 38.487 0.013 0.000 0.974 92 N HN 0.413 nan 8.380 nan 0.000 0.482 93 Q N 2.051 121.855 119.800 0.007 0.000 2.297 93 Q HA 0.178 4.519 4.340 0.001 0.000 0.267 93 Q C -2.171 173.824 176.000 -0.007 0.000 1.006 93 Q CA -1.357 54.447 55.803 0.000 0.000 0.896 93 Q CB 0.711 29.450 28.738 0.002 0.000 1.186 93 Q HN 0.173 nan 8.270 nan 0.000 0.392 94 P HA 0.146 nan 4.420 nan 0.000 0.275 94 P C -0.793 176.498 177.300 -0.016 0.000 1.228 94 P CA -0.220 62.869 63.100 -0.018 0.000 0.786 94 P CB 1.031 32.721 31.700 -0.017 0.000 0.927 95 V N 2.445 122.347 119.914 -0.021 0.000 2.577 95 V HA 0.212 4.332 4.120 0.001 0.000 0.303 95 V C 0.347 176.432 176.094 -0.013 0.000 1.042 95 V CA -0.713 61.578 62.300 -0.015 0.000 0.872 95 V CB 1.628 33.440 31.823 -0.017 0.000 0.998 95 V HN 0.500 nan 8.190 nan 0.000 0.423 96 E N 4.532 124.728 120.200 -0.007 0.000 2.360 96 E HA 0.263 4.614 4.350 0.001 0.000 0.269 96 E C -0.874 175.726 176.600 0.001 0.000 1.022 96 E CA -0.214 56.185 56.400 -0.002 0.000 0.887 96 E CB 0.960 30.660 29.700 -0.000 0.000 0.990 96 E HN 0.356 nan 8.360 nan 0.000 0.426 97 I N 4.095 124.669 120.570 0.007 0.000 2.354 97 I HA 0.230 4.400 4.170 0.001 0.000 0.286 97 I C 0.091 176.214 176.117 0.009 0.000 1.007 97 I CA -0.735 60.572 61.300 0.011 0.000 1.167 97 I CB 0.625 38.640 38.000 0.026 0.000 1.320 97 I HN 0.228 nan 8.210 nan 0.000 0.458 98 K N 7.301 127.703 120.400 0.004 0.000 2.118 98 K HA 0.461 4.781 4.320 0.001 0.000 0.254 98 K C -1.682 174.918 176.600 -0.001 0.000 0.961 98 K CA -2.015 54.273 56.287 0.002 0.000 0.876 98 K CB 1.308 33.809 32.500 0.002 0.000 1.077 98 K HN 0.056 nan 8.250 nan 0.000 0.440 99 P HA -0.196 nan 4.420 nan 0.000 0.217 99 P C 0.839 178.137 177.300 -0.004 0.000 1.151 99 P CA 1.536 64.632 63.100 -0.006 0.000 0.849 99 P CB 0.202 31.899 31.700 -0.006 0.000 0.787 100 A N -0.573 122.246 122.820 -0.001 0.000 2.121 100 A HA -0.162 4.158 4.320 0.001 0.000 0.218 100 A C 1.774 179.359 177.584 0.002 0.000 1.154 100 A CA 1.558 53.596 52.037 0.001 0.000 0.679 100 A CB -1.028 17.973 19.000 0.002 0.000 0.795 100 A HN 0.100 nan 8.150 nan 0.000 0.458 101 D N -0.116 120.285 120.400 0.001 0.000 2.277 101 D HA 0.043 4.683 4.640 0.001 0.000 0.208 101 D C 0.620 176.922 176.300 0.002 0.000 0.962 101 D CA 0.269 54.271 54.000 0.003 0.000 0.865 101 D CB -0.212 40.589 40.800 0.002 0.000 0.939 101 D HN 0.395 nan 8.370 nan 0.000 0.510 102 L N 1.674 122.895 121.223 -0.002 0.000 2.499 102 L HA 0.041 4.382 4.340 0.001 0.000 0.273 102 L C 1.127 178.000 176.870 0.005 0.000 1.195 102 L CA -0.354 54.483 54.840 -0.005 0.000 0.882 102 L CB 0.663 42.714 42.059 -0.014 0.000 1.133 102 L HN -0.132 nan 8.230 nan 0.000 0.483 103 V N 0.641 120.563 119.914 0.013 0.000 6.154 103 V HA 0.337 4.457 4.120 0.001 0.000 0.274 103 V C 1.059 177.178 176.094 0.042 0.000 1.592 103 V CA 0.023 62.340 62.300 0.028 0.000 0.638 103 V CB 0.482 32.326 31.823 0.036 0.000 1.458 103 V HN 0.823 nan 8.190 nan 0.000 0.391 104 N N -1.013 117.730 118.700 0.071 0.000 2.424 104 N HA 0.046 4.787 4.740 0.001 0.000 0.178 104 N C -0.133 175.488 175.510 0.185 0.000 1.060 104 N CA 0.669 53.777 53.050 0.098 0.000 0.901 104 N CB 0.150 38.687 38.487 0.083 0.000 0.979 104 N HN 0.857 nan 8.380 nan 0.000 0.451 105 Y N 0.618 120.925 120.300 0.010 0.000 2.294 105 Y HA 0.343 4.893 4.550 0.000 0.000 0.329 105 Y C -1.423 174.485 175.900 0.013 0.000 1.135 105 Y CA -0.925 57.183 58.100 0.014 0.000 1.213 105 Y CB 0.783 39.257 38.460 0.023 0.000 1.141 105 Y HN -0.041 nan 8.280 nan 0.000 0.446 106 N N 7.535 126.012 118.700 -0.372 0.000 2.646 106 N HA 0.140 4.881 4.740 0.001 0.000 0.303 106 N C -2.604 172.700 175.510 -0.343 0.000 1.921 106 N CA -1.062 51.824 53.050 -0.273 0.000 0.872 106 N CB 1.082 39.493 38.487 -0.127 0.000 1.327 106 N HN 0.484 nan 8.380 nan 0.000 0.492 107 P HA -0.038 nan 4.420 nan 0.000 0.220 107 P C 1.215 178.330 177.300 -0.307 0.000 1.148 107 P CA 0.790 63.650 63.100 -0.400 0.000 0.803 107 P CB 0.653 32.105 31.700 -0.414 0.000 0.782 108 I N -0.385 120.020 120.570 -0.276 0.000 2.729 108 I HA 0.086 4.257 4.170 0.001 0.000 0.256 108 I C 2.535 178.586 176.117 -0.110 0.000 1.115 108 I CA 0.734 61.904 61.300 -0.217 0.000 1.446 108 I CB -1.986 35.893 38.000 -0.201 0.000 1.176 108 I HN -0.126 nan 8.210 nan 0.000 0.446 109 A N 1.733 124.510 122.820 -0.071 0.000 1.978 109 A HA -0.218 4.102 4.320 0.001 0.000 0.220 109 A C 2.147 179.692 177.584 -0.065 0.000 1.170 109 A CA 1.825 53.857 52.037 -0.009 0.000 0.636 109 A CB -0.847 18.140 19.000 -0.020 0.000 0.810 109 A HN 0.667 nan 8.150 nan 0.000 0.448 110 E N 0.257 120.381 120.200 -0.126 0.000 2.265 110 E HA -0.211 4.139 4.350 0.001 0.000 0.196 110 E C 1.531 178.023 176.600 -0.181 0.000 0.996 110 E CA 1.307 57.630 56.400 -0.128 0.000 0.832 110 E CB -0.290 29.335 29.700 -0.125 0.000 0.756 110 E HN 0.612 nan 8.360 nan 0.000 0.491 111 K N -0.140 120.070 120.400 -0.316 0.000 2.365 111 K HA -0.034 4.286 4.320 0.001 0.000 0.199 111 K C 0.948 177.219 176.600 -0.550 0.000 1.045 111 K CA 0.802 56.795 56.287 -0.490 0.000 0.962 111 K CB 0.090 32.164 32.500 -0.709 0.000 0.759 111 K HN 0.381 nan 8.250 nan 0.000 0.469 112 H N -0.381 118.654 119.070 -0.059 0.000 2.674 112 H HA 0.154 4.711 4.556 0.001 0.000 0.274 112 H C 0.049 175.355 175.328 -0.038 0.000 1.121 112 H CA -0.344 55.677 56.048 -0.046 0.000 1.132 112 H CB 0.209 29.941 29.762 -0.049 0.000 1.606 112 H HN -0.170 nan 8.280 nan 0.000 0.558 113 V N 2.846 122.771 119.914 0.017 0.000 2.788 113 V HA -0.142 3.978 4.120 0.001 0.000 0.307 113 V C 1.070 177.170 176.094 0.011 0.000 1.069 113 V CA 0.472 62.776 62.300 0.006 0.000 1.173 113 V CB 0.214 32.026 31.823 -0.020 0.000 0.925 113 V HN 0.643 nan 8.190 nan 0.000 0.492 114 N N 1.853 120.559 118.700 0.010 0.000 2.778 114 N HA -0.161 4.579 4.740 0.001 0.000 0.249 114 N C 0.285 175.804 175.510 0.016 0.000 1.069 114 N CA 1.383 54.438 53.050 0.009 0.000 0.831 114 N CB -1.020 37.469 38.487 0.002 0.000 1.142 114 N HN 0.966 nan 8.380 nan 0.000 0.573 115 G N -1.186 107.631 108.800 0.028 0.000 3.257 115 G HA2 0.737 4.697 3.960 0.001 0.000 0.205 115 G HA3 0.737 4.697 3.960 0.001 0.000 0.205 115 G C -0.441 174.470 174.900 0.019 0.000 1.234 115 G CA 0.463 45.580 45.100 0.029 0.000 0.918 115 G HN 0.314 nan 8.290 nan 0.000 0.602 116 T N -2.519 112.036 114.554 0.002 0.000 2.906 116 T HA 0.754 5.105 4.350 0.001 0.000 0.295 116 T C -0.536 174.116 174.700 -0.080 0.000 1.075 116 T CA -0.661 61.425 62.100 -0.025 0.000 1.005 116 T CB 1.975 70.828 68.868 -0.026 0.000 1.136 116 T HN 0.400 nan 8.240 nan 0.000 0.498 117 M N 2.115 121.662 119.600 -0.088 0.000 2.530 117 M HA 0.466 4.947 4.480 0.001 0.000 0.307 117 M C 0.337 176.586 176.300 -0.086 0.000 1.161 117 M CA -0.865 54.349 55.300 -0.144 0.000 0.903 117 M CB 2.790 35.302 32.600 -0.147 0.000 1.711 117 M HN 1.005 nan 8.290 nan 0.000 0.451 118 T N -0.989 113.516 114.554 -0.081 0.000 2.828 118 T HA 0.374 4.725 4.350 0.001 0.000 0.290 118 T C 1.034 175.715 174.700 -0.031 0.000 1.019 118 T CA -0.704 61.372 62.100 -0.039 0.000 1.031 118 T CB 0.700 69.558 68.868 -0.018 0.000 1.001 118 T HN 0.653 nan 8.240 nan 0.000 0.531 119 L N 1.042 122.260 121.223 -0.009 0.000 2.131 119 L HA -0.022 4.318 4.340 0.001 0.000 0.210 119 L C 3.130 180.003 176.870 0.005 0.000 1.092 119 L CA 1.473 56.309 54.840 -0.007 0.000 0.759 119 L CB -0.960 41.105 42.059 0.010 0.000 0.903 119 L HN 0.962 nan 8.230 nan 0.000 0.435 120 A N -0.063 122.797 122.820 0.067 0.000 1.877 120 A HA -0.223 4.097 4.320 0.001 0.000 0.216 120 A C 2.171 179.767 177.584 0.020 0.000 1.186 120 A CA 1.634 53.767 52.037 0.161 0.000 0.620 120 A CB -0.408 18.736 19.000 0.240 0.000 0.822 120 A HN 0.433 nan 8.150 nan 0.000 0.443 121 E N -0.273 119.918 120.200 -0.015 0.000 2.077 121 E HA -0.162 4.188 4.350 0.001 0.000 0.193 121 E C 1.948 178.476 176.600 -0.119 0.000 0.989 121 E CA 1.211 57.571 56.400 -0.066 0.000 0.800 121 E CB -0.296 29.343 29.700 -0.102 0.000 0.746 121 E HN 0.630 nan 8.360 nan 0.000 0.452 122 L N 0.567 121.720 121.223 -0.117 0.000 2.056 122 L HA -0.165 4.175 4.340 0.001 0.000 0.207 122 L C 2.536 179.284 176.870 -0.202 0.000 1.078 122 L CA 0.832 55.599 54.840 -0.121 0.000 0.749 122 L CB -0.238 41.772 42.059 -0.082 0.000 0.901 122 L HN 0.031 nan 8.230 nan 0.000 0.433 123 S N -0.041 115.466 115.700 -0.322 0.000 2.356 123 S HA -0.174 4.297 4.470 0.001 0.000 0.223 123 S C 2.219 176.317 174.600 -0.838 0.000 1.032 123 S CA 1.231 59.074 58.200 -0.596 0.000 1.005 123 S CB -0.359 62.310 63.200 -0.885 0.000 0.867 123 S HN 0.493 nan 8.310 nan 0.000 0.449 124 A N 1.602 123.883 122.820 -0.899 0.000 1.902 124 A HA 0.100 4.421 4.320 0.001 0.000 0.217 124 A C 2.355 179.813 177.584 -0.210 0.000 1.181 124 A CA 1.742 53.363 52.037 -0.694 0.000 0.623 124 A CB -1.095 17.725 19.000 -0.299 0.000 0.818 124 A HN 0.514 nan 8.150 nan 0.000 0.443 125 A N -0.156 122.597 122.820 -0.112 0.000 1.902 125 A HA 0.177 4.497 4.320 0.001 0.000 0.217 125 A C 2.519 180.135 177.584 0.052 0.000 1.181 125 A CA 2.089 54.150 52.037 0.040 0.000 0.623 125 A CB -1.045 17.937 19.000 -0.030 0.000 0.818 125 A HN 1.039 nan 8.150 nan 0.000 0.443 126 A N -0.291 122.500 122.820 -0.049 0.000 1.877 126 A HA -0.051 4.270 4.320 0.001 0.000 0.216 126 A C 2.210 179.791 177.584 -0.005 0.000 1.186 126 A CA 1.597 53.623 52.037 -0.018 0.000 0.620 126 A CB -0.603 18.363 19.000 -0.057 0.000 0.822 126 A HN 0.466 nan 8.150 nan 0.000 0.443 127 L N -1.302 119.871 121.223 -0.084 0.000 2.044 127 L HA -0.169 4.172 4.340 0.001 0.000 0.205 127 L C 2.804 179.664 176.870 -0.018 0.000 1.075 127 L CA 1.429 56.243 54.840 -0.043 0.000 0.747 127 L CB -0.451 41.560 42.059 -0.079 0.000 0.903 127 L HN 0.470 nan 8.230 nan 0.000 0.435 128 Q N -1.738 118.034 119.800 -0.045 0.000 2.376 128 Q HA -0.034 4.306 4.340 0.001 0.000 0.206 128 Q C 0.988 176.766 176.000 -0.370 0.000 0.921 128 Q CA 0.867 56.569 55.803 -0.168 0.000 0.911 128 Q CB 0.429 29.061 28.738 -0.177 0.000 1.032 128 Q HN 0.507 nan 8.270 nan 0.000 0.510 129 Y N -1.415 118.906 120.300 0.035 0.000 2.527 129 Y HA 0.242 4.792 4.550 0.000 0.000 0.247 129 Y C 0.731 176.724 175.900 0.155 0.000 1.138 129 Y CA -0.223 57.923 58.100 0.078 0.000 1.228 129 Y CB 1.258 39.735 38.460 0.029 0.000 1.252 129 Y HN -0.181 nan 8.280 nan 0.000 0.531 130 S N 1.433 117.265 115.700 0.221 0.000 3.635 130 S HA -0.211 4.260 4.470 0.001 0.000 0.328 130 S C -0.202 174.567 174.600 0.282 0.000 1.135 130 S CA 0.596 58.926 58.200 0.218 0.000 0.942 130 S CB -1.256 62.061 63.200 0.195 0.000 0.930 130 S HN 0.575 nan 8.310 nan 0.000 0.512 131 D N 0.774 121.283 120.400 0.181 0.000 2.401 131 D HA 0.131 4.771 4.640 0.001 0.000 0.254 131 D C 1.185 177.537 176.300 0.085 0.000 1.192 131 D CA -0.086 53.963 54.000 0.082 0.000 0.885 131 D CB 0.409 41.206 40.800 -0.006 0.000 1.147 131 D HN 0.343 nan 8.370 nan 0.000 0.478 132 N N 2.025 120.789 118.700 0.107 0.000 2.300 132 N HA -0.085 4.656 4.740 0.001 0.000 0.179 132 N C 1.514 177.051 175.510 0.046 0.000 1.016 132 N CA 0.712 53.817 53.050 0.092 0.000 0.876 132 N CB 0.009 38.569 38.487 0.122 0.000 0.979 132 N HN 0.422 nan 8.380 nan 0.000 0.432 133 T N 0.803 115.370 114.554 0.022 0.000 2.746 133 T HA -0.045 4.305 4.350 0.001 0.000 0.267 133 T C 1.961 176.662 174.700 0.002 0.000 1.039 133 T CA 1.301 63.405 62.100 0.007 0.000 1.142 133 T CB -0.295 68.568 68.868 -0.008 0.000 0.866 133 T HN 0.293 nan 8.240 nan 0.000 0.444 134 A N 1.669 124.486 122.820 -0.005 0.000 1.883 134 A HA -0.133 4.188 4.320 0.001 0.000 0.217 134 A C 2.260 179.837 177.584 -0.012 0.000 1.186 134 A CA 2.082 54.108 52.037 -0.018 0.000 0.624 134 A CB -0.748 18.234 19.000 -0.031 0.000 0.822 134 A HN 0.425 nan 8.150 nan 0.000 0.444 135 M N 0.681 120.286 119.600 0.008 0.000 2.080 135 M HA -0.168 4.312 4.480 0.001 0.000 0.260 135 M C 1.379 177.690 176.300 0.019 0.000 1.068 135 M CA 2.122 57.433 55.300 0.018 0.000 1.109 135 M CB -0.921 31.704 32.600 0.042 0.000 1.342 135 M HN 0.403 nan 8.290 nan 0.000 0.405 136 N N 0.155 118.867 118.700 0.020 0.000 2.223 136 N HA -0.132 4.608 4.740 0.001 0.000 0.185 136 N C 1.509 177.026 175.510 0.011 0.000 1.016 136 N CA 1.093 54.155 53.050 0.020 0.000 0.863 136 N CB -0.341 38.157 38.487 0.020 0.000 0.983 136 N HN 0.354 nan 8.380 nan 0.000 0.429 137 K N 0.906 121.307 120.400 0.002 0.000 2.097 137 K HA 0.048 4.369 4.320 0.001 0.000 0.205 137 K C 2.131 178.727 176.600 -0.007 0.000 1.050 137 K CA 0.416 56.700 56.287 -0.004 0.000 0.938 137 K CB -0.551 31.941 32.500 -0.012 0.000 0.718 137 K HN 0.268 nan 8.250 nan 0.000 0.442 138 L N 0.433 121.649 121.223 -0.011 0.000 2.017 138 L HA -0.131 4.209 4.340 0.001 0.000 0.208 138 L C 2.434 179.305 176.870 0.000 0.000 1.073 138 L CA 1.082 55.913 54.840 -0.015 0.000 0.745 138 L CB -0.528 41.517 42.059 -0.024 0.000 0.894 138 L HN 0.047 nan 8.230 nan 0.000 0.432 139 I N 0.157 120.737 120.570 0.017 0.000 2.226 139 I HA -0.292 3.879 4.170 0.001 0.000 0.245 139 I C 2.838 178.970 176.117 0.024 0.000 1.100 139 I CA 1.227 62.546 61.300 0.032 0.000 1.374 139 I CB -0.488 37.538 38.000 0.043 0.000 1.057 139 I HN 0.207 nan 8.210 nan 0.000 0.413 140 A N 0.276 123.106 122.820 0.017 0.000 1.933 140 A HA -0.290 4.030 4.320 0.001 0.000 0.218 140 A C 2.243 179.833 177.584 0.010 0.000 1.175 140 A CA 1.953 53.999 52.037 0.014 0.000 0.628 140 A CB -0.634 18.372 19.000 0.010 0.000 0.814 140 A HN 0.449 nan 8.150 nan 0.000 0.444 141 Q N -0.010 119.793 119.800 0.004 0.000 2.291 141 Q HA -0.018 4.322 4.340 0.001 0.000 0.206 141 Q C 1.372 177.372 176.000 0.001 0.000 0.976 141 Q CA 1.493 57.295 55.803 -0.001 0.000 0.875 141 Q CB -0.527 28.205 28.738 -0.009 0.000 0.927 141 Q HN 0.647 nan 8.270 nan 0.000 0.450 142 L N -1.512 119.714 121.223 0.006 0.000 2.607 142 L HA 0.348 4.688 4.340 0.001 0.000 0.228 142 L C 1.093 177.981 176.870 0.029 0.000 1.123 142 L CA 0.317 55.165 54.840 0.013 0.000 0.890 142 L CB 0.082 42.150 42.059 0.014 0.000 1.103 142 L HN 0.418 nan 8.230 nan 0.000 0.468 143 G N -0.181 108.634 108.800 0.026 0.000 2.132 143 G HA2 -0.011 3.949 3.960 0.001 0.000 0.234 143 G HA3 -0.011 3.949 3.960 0.001 0.000 0.234 143 G C 0.521 175.441 174.900 0.034 0.000 0.989 143 G CA -0.055 45.063 45.100 0.029 0.000 0.676 143 G HN 0.855 nan 8.290 nan 0.000 0.522 144 G N -1.790 107.033 108.800 0.038 0.000 2.479 144 G HA2 0.317 4.278 3.960 0.001 0.000 0.686 144 G HA3 0.317 4.278 3.960 0.001 0.000 0.686 144 G C -1.161 173.775 174.900 0.060 0.000 1.295 144 G CA 0.151 45.276 45.100 0.042 0.000 0.922 144 G HN 0.444 nan 8.290 nan 0.000 0.582 145 P HA -0.059 nan 4.420 nan 0.000 0.216 145 P C 2.061 179.427 177.300 0.110 0.000 1.150 145 P CA 2.380 65.530 63.100 0.083 0.000 0.843 145 P CB -0.098 31.635 31.700 0.055 0.000 0.787 146 G N -0.693 108.159 108.800 0.086 0.000 2.470 146 G HA2 -0.182 3.778 3.960 0.001 0.000 0.220 146 G HA3 -0.182 3.778 3.960 0.001 0.000 0.220 146 G C 1.713 176.680 174.900 0.112 0.000 1.121 146 G CA 0.809 45.966 45.100 0.095 0.000 0.766 146 G HN 0.377 nan 8.290 nan 0.000 0.553 147 G N 0.391 109.251 108.800 0.101 0.000 2.422 147 G HA2 -0.077 3.884 3.960 0.001 0.000 0.218 147 G HA3 -0.077 3.884 3.960 0.001 0.000 0.218 147 G C 1.696 176.682 174.900 0.144 0.000 1.140 147 G CA 1.106 46.268 45.100 0.103 0.000 0.775 147 G HN 0.319 nan 8.290 nan 0.000 0.545 148 V N 1.026 121.042 119.914 0.169 0.000 2.323 148 V HA -0.149 3.971 4.120 0.001 0.000 0.244 148 V C 3.097 179.363 176.094 0.286 0.000 1.041 148 V CA 2.244 64.678 62.300 0.224 0.000 1.025 148 V CB -1.055 30.932 31.823 0.272 0.000 0.656 148 V HN 0.348 nan 8.190 nan 0.000 0.451 149 T N 0.827 115.590 114.554 0.349 0.000 2.720 149 T HA -0.193 4.157 4.350 0.001 0.000 0.268 149 T C 2.100 176.916 174.700 0.194 0.000 1.037 149 T CA 1.717 64.032 62.100 0.358 0.000 1.144 149 T CB -0.487 68.542 68.868 0.269 0.000 0.864 149 T HN 0.568 nan 8.240 nan 0.000 0.444 150 A N 1.131 124.046 122.820 0.159 0.000 1.908 150 A HA -0.058 4.263 4.320 0.001 0.000 0.218 150 A C 2.015 179.667 177.584 0.113 0.000 1.181 150 A CA 1.482 53.589 52.037 0.116 0.000 0.627 150 A CB -0.966 18.099 19.000 0.108 0.000 0.818 150 A HN 0.501 nan 8.150 nan 0.000 0.445 151 F N 1.100 121.051 119.950 0.003 0.000 2.134 151 F HA -0.036 4.491 4.527 0.001 0.000 0.299 151 F C 2.477 178.235 175.800 -0.069 0.000 1.097 151 F CA 1.041 59.022 58.000 -0.031 0.000 1.264 151 F CB -0.607 38.367 39.000 -0.042 0.000 1.001 151 F HN 0.254 nan 8.300 nan 0.000 0.479 152 A N 1.288 123.963 122.820 -0.242 0.000 1.892 152 A HA -0.234 4.087 4.320 0.001 0.000 0.218 152 A C 2.350 179.784 177.584 -0.250 0.000 1.188 152 A CA 1.887 53.701 52.037 -0.372 0.000 0.631 152 A CB -0.728 18.086 19.000 -0.309 0.000 0.822 152 A HN 0.377 nan 8.150 nan 0.000 0.447 153 R N -0.475 119.962 120.500 -0.105 0.000 2.096 153 R HA -0.081 4.259 4.340 0.001 0.000 0.235 153 R C 2.366 178.601 176.300 -0.109 0.000 1.127 153 R CA 1.401 57.462 56.100 -0.064 0.000 0.968 153 R CB -1.275 29.023 30.300 -0.003 0.000 0.861 153 R HN 0.556 nan 8.270 nan 0.000 0.440 154 A N 1.712 124.443 122.820 -0.149 0.000 2.019 154 A HA -0.097 4.223 4.320 0.001 0.000 0.219 154 A C 2.002 179.464 177.584 -0.203 0.000 1.164 154 A CA 1.308 53.262 52.037 -0.139 0.000 0.644 154 A CB -0.502 18.445 19.000 -0.089 0.000 0.805 154 A HN 0.465 nan 8.150 nan 0.000 0.449 155 I N -5.259 115.101 120.570 -0.350 0.000 3.891 155 I HA 0.543 4.713 4.170 0.001 0.000 0.331 155 I C 0.987 176.992 176.117 -0.186 0.000 1.406 155 I CA 0.486 61.605 61.300 -0.301 0.000 1.139 155 I CB -0.035 37.682 38.000 -0.472 0.000 1.056 155 I HN 0.293 nan 8.210 nan 0.000 0.399 156 G N 1.332 110.047 108.800 -0.141 0.000 2.157 156 G HA2 -0.263 3.697 3.960 0.001 0.000 0.239 156 G HA3 -0.263 3.697 3.960 0.001 0.000 0.239 156 G C -0.220 174.643 174.900 -0.062 0.000 0.982 156 G CA 0.212 45.264 45.100 -0.080 0.000 0.650 156 G HN 0.561 nan 8.290 nan 0.000 0.527 157 D N 0.711 121.062 120.400 -0.081 0.000 2.396 157 D HA 0.425 5.066 4.640 0.001 0.000 0.225 157 D C 1.067 177.378 176.300 0.018 0.000 1.121 157 D CA -0.413 53.570 54.000 -0.027 0.000 0.853 157 D CB 0.666 41.437 40.800 -0.049 0.000 1.043 157 D HN 0.198 nan 8.370 nan 0.000 0.500 158 E N 1.945 122.166 120.200 0.035 0.000 2.479 158 E HA 0.038 4.389 4.350 0.001 0.000 0.193 158 E C 0.779 177.422 176.600 0.073 0.000 1.049 158 E CA 0.289 56.716 56.400 0.046 0.000 0.870 158 E CB 0.777 30.493 29.700 0.027 0.000 0.944 158 E HN 0.461 nan 8.360 nan 0.000 0.492 159 T N 0.090 114.707 114.554 0.106 0.000 3.071 159 T HA 0.064 4.414 4.350 0.001 0.000 0.239 159 T C 0.519 175.311 174.700 0.153 0.000 0.997 159 T CA -0.413 61.754 62.100 0.111 0.000 1.134 159 T CB -0.064 68.869 68.868 0.108 0.000 0.928 159 T HN 0.103 nan 8.240 nan 0.000 0.453 160 F N 5.264 125.242 119.950 0.045 0.000 2.629 160 F HA 0.166 4.693 4.527 0.000 0.000 0.377 160 F C 0.566 176.394 175.800 0.047 0.000 1.101 160 F CA -0.378 57.657 58.000 0.058 0.000 1.301 160 F CB 0.378 39.416 39.000 0.062 0.000 1.062 160 F HN 0.062 nan 8.300 nan 0.000 0.583 161 R N 6.151 126.365 120.500 -0.478 0.000 2.533 161 R HA 0.654 4.994 4.340 0.001 0.000 0.288 161 R C -2.374 173.584 176.300 -0.570 0.000 1.039 161 R CA -1.209 54.700 56.100 -0.318 0.000 0.909 161 R CB 1.389 31.618 30.300 -0.118 0.000 1.195 161 R HN 0.645 nan 8.270 nan 0.000 0.438 162 L N 2.661 123.704 121.223 -0.299 0.000 2.313 162 L HA 0.404 4.745 4.340 0.001 0.000 0.283 162 L C -0.254 176.596 176.870 -0.034 0.000 1.013 162 L CA 0.150 54.897 54.840 -0.154 0.000 0.816 162 L CB 1.628 43.728 42.059 0.067 0.000 1.236 162 L HN 0.816 nan 8.230 nan 0.000 0.419 163 D N 3.398 123.770 120.400 -0.047 0.000 2.469 163 D HA 0.184 4.825 4.640 0.001 0.000 0.240 163 D C 0.233 176.530 176.300 -0.005 0.000 1.087 163 D CA 0.243 54.230 54.000 -0.021 0.000 0.876 163 D CB 1.069 41.846 40.800 -0.038 0.000 1.160 163 D HN 0.437 nan 8.370 nan 0.000 0.497 164 R N 0.358 120.854 120.500 -0.006 0.000 2.888 164 R HA 0.404 4.744 4.340 0.001 0.000 0.264 164 R C -0.021 176.288 176.300 0.016 0.000 1.045 164 R CA -0.549 55.553 56.100 0.004 0.000 0.962 164 R CB 1.861 32.159 30.300 -0.003 0.000 1.210 164 R HN -0.069 nan 8.270 nan 0.000 0.479 165 T N -1.728 112.837 114.554 0.020 0.000 2.849 165 T HA 0.292 4.642 4.350 0.001 0.000 0.276 165 T C 0.123 174.838 174.700 0.026 0.000 0.971 165 T CA -0.952 61.164 62.100 0.027 0.000 0.949 165 T CB 0.771 69.654 68.868 0.025 0.000 1.093 165 T HN 0.240 nan 8.240 nan 0.000 0.545 166 E N 2.105 122.325 120.200 0.033 0.000 2.354 166 E HA 0.196 4.546 4.350 0.001 0.000 0.269 166 E C -1.554 175.065 176.600 0.033 0.000 1.036 166 E CA -2.052 54.370 56.400 0.037 0.000 0.876 166 E CB 1.162 30.891 29.700 0.048 0.000 1.009 166 E HN 0.515 nan 8.360 nan 0.000 0.416 167 P HA -0.004 nan 4.420 nan 0.000 0.261 167 P C 0.985 178.299 177.300 0.023 0.000 1.268 167 P CA 0.503 63.623 63.100 0.033 0.000 0.833 167 P CB 0.170 31.891 31.700 0.035 0.000 1.231 168 T N -1.185 113.380 114.554 0.019 0.000 3.035 168 T HA -0.112 4.239 4.350 0.001 0.000 0.268 168 T C 1.688 176.393 174.700 0.007 0.000 1.109 168 T CA 0.752 62.859 62.100 0.013 0.000 1.119 168 T CB -1.288 67.587 68.868 0.010 0.000 0.900 168 T HN 0.067 nan 8.240 nan 0.000 0.503 169 L N -0.074 121.152 121.223 0.006 0.000 2.549 169 L HA 0.248 4.588 4.340 0.001 0.000 0.230 169 L C 1.356 178.221 176.870 -0.009 0.000 1.162 169 L CA 1.151 55.987 54.840 -0.007 0.000 0.834 169 L CB -1.098 40.958 42.059 -0.005 0.000 0.947 169 L HN 0.108 nan 8.230 nan 0.000 0.452 170 N N -0.039 118.664 118.700 0.005 0.000 2.268 170 N HA 0.004 4.744 4.740 0.001 0.000 0.204 170 N C 1.425 176.952 175.510 0.028 0.000 1.124 170 N CA 0.915 53.971 53.050 0.010 0.000 0.838 170 N CB 0.101 38.596 38.487 0.013 0.000 0.994 170 N HN 0.657 nan 8.380 nan 0.000 0.489 171 T N -1.326 113.245 114.554 0.029 0.000 2.833 171 T HA -0.043 4.308 4.350 0.001 0.000 0.269 171 T C 1.309 176.076 174.700 0.113 0.000 1.054 171 T CA 0.961 63.101 62.100 0.067 0.000 1.135 171 T CB -0.216 68.681 68.868 0.049 0.000 0.869 171 T HN 0.222 nan 8.240 nan 0.000 0.466 172 A N 0.754 123.592 122.820 0.029 0.000 2.822 172 A HA -0.132 4.188 4.320 0.001 0.000 0.287 172 A C 0.352 177.832 177.584 -0.173 0.000 1.479 172 A CA 0.661 52.688 52.037 -0.016 0.000 0.779 172 A CB -2.754 16.284 19.000 0.063 0.000 1.022 172 A HN 0.749 nan 8.150 nan 0.000 0.532 173 I N 0.571 121.011 120.570 -0.216 0.000 2.533 173 I HA 0.188 4.359 4.170 0.001 0.000 0.284 173 I C -1.698 174.134 176.117 -0.474 0.000 1.109 173 I CA -1.742 59.284 61.300 -0.457 0.000 1.412 173 I CB 0.496 38.381 38.000 -0.192 0.000 1.396 173 I HN 0.117 nan 8.210 nan 0.000 0.543 174 P HA 0.025 nan 4.420 nan 0.000 0.262 174 P C 0.840 177.979 177.300 -0.268 0.000 1.182 174 P CA 0.661 63.517 63.100 -0.407 0.000 0.761 174 P CB 0.617 32.087 31.700 -0.383 0.000 0.795 175 G N 1.960 110.626 108.800 -0.224 0.000 2.225 175 G HA2 -0.235 3.725 3.960 0.001 0.000 0.254 175 G HA3 -0.235 3.725 3.960 0.001 0.000 0.254 175 G C 0.188 175.003 174.900 -0.142 0.000 0.988 175 G CA 0.053 45.053 45.100 -0.167 0.000 0.625 175 G HN 0.641 nan 8.290 nan 0.000 0.527 176 D N 1.415 121.723 120.400 -0.153 0.000 2.343 176 D HA 0.417 5.058 4.640 0.001 0.000 0.255 176 D C -0.143 176.089 176.300 -0.113 0.000 1.187 176 D CA -1.582 52.346 54.000 -0.120 0.000 0.875 176 D CB 1.439 42.168 40.800 -0.119 0.000 1.136 176 D HN 0.203 nan 8.370 nan 0.000 0.469 177 P HA -0.005 nan 4.420 nan 0.000 0.236 177 P C 0.100 177.346 177.300 -0.089 0.000 1.177 177 P CA 0.086 63.135 63.100 -0.086 0.000 0.773 177 P CB 0.413 32.073 31.700 -0.067 0.000 0.878 178 R N 1.837 122.287 120.500 -0.084 0.000 2.570 178 R HA 0.019 4.359 4.340 0.001 0.000 0.277 178 R C 0.219 176.453 176.300 -0.110 0.000 1.039 178 R CA 0.264 56.313 56.100 -0.085 0.000 1.065 178 R CB -0.398 29.864 30.300 -0.064 0.000 0.964 178 R HN 0.133 nan 8.270 nan 0.000 0.428 179 D N 0.447 120.761 120.400 -0.145 0.000 2.746 179 D HA -0.149 4.491 4.640 0.001 0.000 0.236 179 D C -0.248 175.933 176.300 -0.198 0.000 1.129 179 D CA 1.705 55.593 54.000 -0.187 0.000 0.691 179 D CB -1.055 39.674 40.800 -0.118 0.000 1.077 179 D HN 0.742 nan 8.370 nan 0.000 0.432 180 T N -3.830 110.602 114.554 -0.204 0.000 2.930 180 T HA 0.758 5.108 4.350 0.001 0.000 0.290 180 T C 0.017 174.649 174.700 -0.113 0.000 1.052 180 T CA -0.455 61.563 62.100 -0.136 0.000 1.017 180 T CB 3.571 72.387 68.868 -0.087 0.000 1.137 180 T HN 0.042 nan 8.240 nan 0.000 0.511 181 T N -0.029 114.547 114.554 0.037 0.000 2.671 181 T HA 0.721 5.071 4.350 0.001 0.000 0.300 181 T C -0.970 173.888 174.700 0.264 0.000 1.238 181 T CA -0.222 61.968 62.100 0.149 0.000 1.020 181 T CB 1.359 70.374 68.868 0.245 0.000 1.503 181 T HN 1.222 nan 8.240 nan 0.000 0.497 182 T N 0.242 114.948 114.554 0.254 0.000 2.925 182 T HA 0.575 4.925 4.350 0.001 0.000 0.285 182 T C -2.131 172.707 174.700 0.230 0.000 1.021 182 T CA -1.749 60.519 62.100 0.281 0.000 1.042 182 T CB 1.313 70.284 68.868 0.173 0.000 1.037 182 T HN 0.265 nan 8.240 nan 0.000 0.481 183 P HA -0.109 nan 4.420 nan 0.000 0.216 183 P C 1.692 178.974 177.300 -0.030 0.000 1.153 183 P CA 0.874 63.934 63.100 -0.067 0.000 0.858 183 P CB 0.074 31.711 31.700 -0.104 0.000 0.789 184 R N -0.128 120.386 120.500 0.024 0.000 2.083 184 R HA -0.148 4.192 4.340 0.001 0.000 0.237 184 R C 2.066 178.379 176.300 0.021 0.000 1.137 184 R CA 1.932 58.041 56.100 0.015 0.000 0.951 184 R CB -0.913 29.403 30.300 0.027 0.000 0.851 184 R HN 0.082 nan 8.270 nan 0.000 0.434 185 A N 0.648 123.501 122.820 0.056 0.000 1.898 185 A HA -0.189 4.132 4.320 0.001 0.000 0.216 185 A C 2.070 179.694 177.584 0.067 0.000 1.181 185 A CA 1.496 53.573 52.037 0.067 0.000 0.620 185 A CB -0.440 18.623 19.000 0.106 0.000 0.819 185 A HN 0.394 nan 8.150 nan 0.000 0.442 186 M N 0.039 119.689 119.600 0.084 0.000 2.175 186 M HA 0.043 4.523 4.480 0.001 0.000 0.264 186 M C 2.128 178.431 176.300 0.005 0.000 1.063 186 M CA 1.432 56.780 55.300 0.079 0.000 1.119 186 M CB -0.602 32.063 32.600 0.107 0.000 1.377 186 M HN 0.387 nan 8.290 nan 0.000 0.415 187 A N -0.773 122.025 122.820 -0.036 0.000 1.873 187 A HA -0.216 4.105 4.320 0.001 0.000 0.215 187 A C 2.064 179.624 177.584 -0.039 0.000 1.186 187 A CA 1.926 53.930 52.037 -0.054 0.000 0.616 187 A CB -0.892 18.067 19.000 -0.068 0.000 0.823 187 A HN 0.569 nan 8.150 nan 0.000 0.442 188 Q N -0.217 119.567 119.800 -0.026 0.000 2.061 188 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 188 Q C 2.008 177.991 176.000 -0.029 0.000 0.984 188 Q CA 2.749 58.536 55.803 -0.027 0.000 0.846 188 Q CB -1.037 27.690 28.738 -0.017 0.000 0.902 188 Q HN 0.540 nan 8.270 nan 0.000 0.421 189 T N 0.894 115.437 114.554 -0.019 0.000 2.708 189 T HA -0.129 4.222 4.350 0.001 0.000 0.266 189 T C 1.584 176.274 174.700 -0.016 0.000 1.037 189 T CA 1.226 63.308 62.100 -0.030 0.000 1.146 189 T CB -0.412 68.438 68.868 -0.030 0.000 0.865 189 T HN 0.251 nan 8.240 nan 0.000 0.435 190 L N 1.444 122.665 121.223 -0.005 0.000 2.083 190 L HA 0.000 4.341 4.340 0.001 0.000 0.209 190 L C 2.523 179.380 176.870 -0.022 0.000 1.083 190 L CA 1.644 56.485 54.840 0.001 0.000 0.752 190 L CB -0.538 41.519 42.059 -0.003 0.000 0.899 190 L HN 0.041 nan 8.230 nan 0.000 0.433 191 R N -0.759 119.714 120.500 -0.045 0.000 2.073 191 R HA -0.163 4.178 4.340 0.001 0.000 0.234 191 R C 2.100 178.367 176.300 -0.054 0.000 1.134 191 R CA 1.674 57.736 56.100 -0.064 0.000 0.952 191 R CB -0.311 29.946 30.300 -0.072 0.000 0.850 191 R HN 0.504 nan 8.270 nan 0.000 0.433 192 Q N 0.471 120.245 119.800 -0.044 0.000 2.124 192 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 192 Q C 2.322 178.314 176.000 -0.014 0.000 0.977 192 Q CA 1.156 56.934 55.803 -0.041 0.000 0.850 192 Q CB -0.204 28.509 28.738 -0.042 0.000 0.901 192 Q HN 0.409 nan 8.270 nan 0.000 0.429 193 L N 0.234 121.464 121.223 0.012 0.000 2.072 193 L HA -0.126 4.215 4.340 0.001 0.000 0.205 193 L C 2.441 179.343 176.870 0.054 0.000 1.079 193 L CA 1.729 56.604 54.840 0.058 0.000 0.752 193 L CB -0.484 41.630 42.059 0.091 0.000 0.906 193 L HN 0.319 nan 8.230 nan 0.000 0.436 194 T N -4.182 110.393 114.554 0.035 0.000 3.023 194 T HA 0.161 4.512 4.350 0.001 0.000 0.249 194 T C 1.519 176.245 174.700 0.044 0.000 1.050 194 T CA 0.154 62.288 62.100 0.057 0.000 1.088 194 T CB 0.202 69.109 68.868 0.063 0.000 0.946 194 T HN 0.176 nan 8.240 nan 0.000 0.480 195 L N -0.195 121.018 121.223 -0.016 0.000 2.803 195 L HA 0.502 4.842 4.340 0.001 0.000 0.246 195 L C 1.718 178.510 176.870 -0.130 0.000 1.100 195 L CA -0.056 54.758 54.840 -0.044 0.000 0.919 195 L CB 0.147 42.162 42.059 -0.073 0.000 1.285 195 L HN 0.386 nan 8.230 nan 0.000 0.522 196 G N -1.344 107.366 108.800 -0.150 0.000 2.695 196 G HA2 0.195 4.155 3.960 0.001 0.000 0.213 196 G HA3 0.195 4.155 3.960 0.001 0.000 0.213 196 G C -0.391 174.336 174.900 -0.288 0.000 1.406 196 G CA -0.270 44.661 45.100 -0.281 0.000 1.049 196 G HN 0.281 nan 8.290 nan 0.000 0.573 197 H N -0.546 118.530 119.070 0.010 0.000 2.475 197 H HA 0.390 4.947 4.556 0.001 0.000 0.276 197 H C 1.821 177.159 175.328 0.018 0.000 1.126 197 H CA 0.070 56.126 56.048 0.014 0.000 1.023 197 H CB 0.985 30.752 29.762 0.008 0.000 1.669 197 H HN 0.422 nan 8.280 nan 0.000 0.573 198 A N 0.570 123.449 122.820 0.099 0.000 1.972 198 A HA -0.002 4.318 4.320 0.001 0.000 0.219 198 A C 0.766 178.427 177.584 0.128 0.000 1.169 198 A CA 0.916 52.998 52.037 0.076 0.000 0.635 198 A CB 0.008 19.026 19.000 0.030 0.000 0.810 198 A HN 0.282 nan 8.150 nan 0.000 0.446 199 L N -1.900 119.403 121.223 0.134 0.000 2.319 199 L HA 0.587 4.928 4.340 0.001 0.000 0.267 199 L C 0.966 177.900 176.870 0.106 0.000 1.011 199 L CA -0.966 53.951 54.840 0.128 0.000 0.818 199 L CB 1.442 43.570 42.059 0.115 0.000 1.316 199 L HN 0.240 nan 8.230 nan 0.000 0.432 200 G N -0.105 108.740 108.800 0.075 0.000 2.664 200 G HA2 0.012 3.972 3.960 0.001 0.000 0.242 200 G HA3 0.012 3.972 3.960 0.001 0.000 0.242 200 G C 0.642 175.573 174.900 0.052 0.000 1.225 200 G CA -0.058 45.074 45.100 0.054 0.000 0.849 200 G HN 0.797 nan 8.290 nan 0.000 0.581 201 E N 0.010 120.238 120.200 0.047 0.000 2.085 201 E HA -0.139 4.212 4.350 0.001 0.000 0.194 201 E C 2.544 179.147 176.600 0.005 0.000 0.994 201 E CA 2.192 58.617 56.400 0.042 0.000 0.801 201 E CB -0.606 29.117 29.700 0.037 0.000 0.743 201 E HN 0.432 nan 8.360 nan 0.000 0.453 202 T N 0.456 115.003 114.554 -0.011 0.000 2.746 202 T HA -0.163 4.187 4.350 0.001 0.000 0.267 202 T C 1.709 176.369 174.700 -0.067 0.000 1.039 202 T CA 1.627 63.702 62.100 -0.042 0.000 1.142 202 T CB -0.241 68.603 68.868 -0.039 0.000 0.866 202 T HN 0.192 nan 8.240 nan 0.000 0.444 203 Q N 0.508 120.283 119.800 -0.041 0.000 2.083 203 Q HA 0.090 4.431 4.340 0.001 0.000 0.198 203 Q C 2.364 178.337 176.000 -0.045 0.000 0.969 203 Q CA 1.003 56.776 55.803 -0.051 0.000 0.838 203 Q CB -0.252 28.485 28.738 -0.002 0.000 0.900 203 Q HN 0.345 nan 8.270 nan 0.000 0.436 204 R N 0.200 120.699 120.500 -0.001 0.000 2.083 204 R HA -0.147 4.193 4.340 0.001 0.000 0.237 204 R C 1.994 178.285 176.300 -0.015 0.000 1.137 204 R CA 1.512 57.623 56.100 0.019 0.000 0.951 204 R CB -0.351 29.975 30.300 0.045 0.000 0.851 204 R HN 0.304 nan 8.270 nan 0.000 0.434 205 A N 0.623 123.417 122.820 -0.045 0.000 1.902 205 A HA -0.243 4.078 4.320 0.001 0.000 0.217 205 A C 2.063 179.550 177.584 -0.162 0.000 1.181 205 A CA 1.660 53.651 52.037 -0.077 0.000 0.623 205 A CB -0.558 18.395 19.000 -0.077 0.000 0.818 205 A HN 0.466 nan 8.150 nan 0.000 0.443 206 Q N -0.568 119.080 119.800 -0.254 0.000 2.084 206 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 206 Q C 1.848 177.508 176.000 -0.567 0.000 0.978 206 Q CA 1.788 57.269 55.803 -0.535 0.000 0.844 206 Q CB -0.535 27.803 28.738 -0.667 0.000 0.898 206 Q HN 0.506 nan 8.270 nan 0.000 0.426 207 L N -0.596 120.492 121.223 -0.226 0.000 2.017 207 L HA -0.113 4.227 4.340 0.001 0.000 0.208 207 L C 2.117 179.053 176.870 0.109 0.000 1.073 207 L CA 1.581 56.458 54.840 0.061 0.000 0.745 207 L CB -0.762 41.372 42.059 0.125 0.000 0.894 207 L HN 0.169 nan 8.230 nan 0.000 0.432 208 V N -0.745 119.202 119.914 0.055 0.000 2.343 208 V HA -0.305 3.816 4.120 0.001 0.000 0.247 208 V C 2.483 178.618 176.094 0.068 0.000 1.051 208 V CA 2.199 64.566 62.300 0.113 0.000 1.036 208 V CB -1.013 30.884 31.823 0.122 0.000 0.654 208 V HN 0.551 nan 8.190 nan 0.000 0.451 209 T N -1.208 113.320 114.554 -0.044 0.000 2.684 209 T HA -0.228 4.122 4.350 0.001 0.000 0.267 209 T C 1.582 176.332 174.700 0.084 0.000 1.036 209 T CA 1.786 63.852 62.100 -0.057 0.000 1.148 209 T CB -0.326 68.431 68.868 -0.185 0.000 0.863 209 T HN 0.504 nan 8.240 nan 0.000 0.436 210 W N 1.339 122.661 121.300 0.037 0.000 2.355 210 W HA 0.087 4.747 4.660 0.000 0.000 0.309 210 W C 2.167 178.711 176.519 0.042 0.000 1.206 210 W CA 0.267 57.635 57.345 0.039 0.000 1.284 210 W CB -1.376 28.111 29.460 0.044 0.000 1.145 210 W HN 0.283 nan 8.180 nan 0.000 0.502 211 L N 0.242 121.644 121.223 0.299 0.000 2.042 211 L HA -0.229 4.112 4.340 0.001 0.000 0.210 211 L C 2.343 179.312 176.870 0.165 0.000 1.076 211 L CA 1.480 56.443 54.840 0.205 0.000 0.749 211 L CB -0.868 41.311 42.059 0.201 0.000 0.893 211 L HN -0.086 nan 8.230 nan 0.000 0.432 212 K N -0.150 120.344 120.400 0.157 0.000 2.283 212 K HA -0.061 4.260 4.320 0.001 0.000 0.202 212 K C 1.753 178.403 176.600 0.083 0.000 1.048 212 K CA 0.996 57.352 56.287 0.116 0.000 0.948 212 K CB -0.212 32.321 32.500 0.056 0.000 0.742 212 K HN 0.381 nan 8.250 nan 0.000 0.458 213 G N 1.050 109.908 108.800 0.097 0.000 3.141 213 G HA2 -0.097 3.863 3.960 0.001 0.000 0.218 213 G HA3 -0.097 3.863 3.960 0.001 0.000 0.218 213 G C 0.143 175.051 174.900 0.013 0.000 1.170 213 G CA -0.422 44.718 45.100 0.068 0.000 0.769 213 G HN 0.153 nan 8.290 nan 0.000 0.546 214 N N 1.055 119.767 118.700 0.019 0.000 2.356 214 N HA 0.011 4.752 4.740 0.001 0.000 0.252 214 N C 1.736 177.191 175.510 -0.092 0.000 1.241 214 N CA 1.018 54.043 53.050 -0.042 0.000 0.861 214 N CB 1.078 39.571 38.487 0.009 0.000 1.075 214 N HN 0.068 nan 8.380 nan 0.000 0.461 215 T N -1.894 112.541 114.554 -0.199 0.000 3.044 215 T HA -0.009 4.341 4.350 0.001 0.000 0.250 215 T C 1.266 175.918 174.700 -0.079 0.000 1.081 215 T CA 0.851 62.846 62.100 -0.175 0.000 1.040 215 T CB -0.422 68.246 68.868 -0.333 0.000 0.962 215 T HN 0.561 nan 8.240 nan 0.000 0.506 216 T N -2.287 112.234 114.554 -0.055 0.000 3.069 216 T HA 0.404 4.754 4.350 0.001 0.000 0.252 216 T C 1.800 176.503 174.700 0.004 0.000 1.053 216 T CA 0.296 62.389 62.100 -0.011 0.000 0.964 216 T CB 0.085 68.957 68.868 0.007 0.000 1.005 216 T HN 0.354 nan 8.240 nan 0.000 0.532 217 G N 0.383 109.187 108.800 0.005 0.000 3.126 217 G HA2 0.450 4.411 3.960 0.001 0.000 0.224 217 G HA3 0.450 4.411 3.960 0.001 0.000 0.224 217 G C 1.473 176.382 174.900 0.014 0.000 1.142 217 G CA 0.260 45.370 45.100 0.017 0.000 0.759 217 G HN 0.584 nan 8.290 nan 0.000 0.550 218 A N 0.720 123.546 122.820 0.009 0.000 2.121 218 A HA 0.419 4.739 4.320 0.001 0.000 0.218 218 A C 2.370 179.952 177.584 -0.003 0.000 1.154 218 A CA 1.735 53.775 52.037 0.006 0.000 0.679 218 A CB -0.147 18.857 19.000 0.006 0.000 0.795 218 A HN 0.603 nan 8.150 nan 0.000 0.458 219 A N -1.298 121.519 122.820 -0.004 0.000 2.308 219 A HA 0.461 4.781 4.320 0.001 0.000 0.217 219 A C 1.594 179.167 177.584 -0.017 0.000 1.216 219 A CA 0.835 52.865 52.037 -0.012 0.000 0.864 219 A CB -0.027 18.967 19.000 -0.009 0.000 0.902 219 A HN 0.382 nan 8.150 nan 0.000 0.499 220 S N -0.724 114.971 115.700 -0.009 0.000 4.213 220 S HA 0.342 4.812 4.470 0.001 0.000 0.205 220 S C 1.468 176.057 174.600 -0.019 0.000 1.008 220 S CA -0.075 58.118 58.200 -0.011 0.000 1.742 220 S CB -0.433 62.772 63.200 0.009 0.000 0.754 220 S HN 0.283 nan 8.310 nan 0.000 0.715 221 I N 1.614 122.178 120.570 -0.009 0.000 2.145 221 I HA -0.255 3.915 4.170 0.001 0.000 0.244 221 I C 2.719 178.828 176.117 -0.014 0.000 1.075 221 I CA 1.543 62.834 61.300 -0.015 0.000 1.332 221 I CB -0.284 37.715 38.000 -0.002 0.000 1.033 221 I HN 0.334 nan 8.210 nan 0.000 0.410 222 R N 1.525 122.028 120.500 0.005 0.000 2.127 222 R HA -0.151 4.189 4.340 0.001 0.000 0.238 222 R C 2.110 178.393 176.300 -0.027 0.000 1.134 222 R CA 1.724 57.830 56.100 0.010 0.000 0.975 222 R CB -0.630 29.689 30.300 0.032 0.000 0.865 222 R HN 0.387 nan 8.270 nan 0.000 0.447 223 A N -0.712 122.088 122.820 -0.034 0.000 2.070 223 A HA 0.000 4.321 4.320 0.001 0.000 0.220 223 A C 2.075 179.612 177.584 -0.080 0.000 1.159 223 A CA 1.443 53.450 52.037 -0.051 0.000 0.656 223 A CB -0.839 18.136 19.000 -0.043 0.000 0.800 223 A HN 0.513 nan 8.150 nan 0.000 0.453 224 G N -1.174 107.572 108.800 -0.090 0.000 3.042 224 G HA2 0.392 4.352 3.960 0.001 0.000 0.212 224 G HA3 0.392 4.352 3.960 0.001 0.000 0.212 224 G C 0.424 175.211 174.900 -0.189 0.000 1.166 224 G CA -0.222 44.806 45.100 -0.121 0.000 0.767 224 G HN 0.375 nan 8.290 nan 0.000 0.546 225 L N 0.674 121.770 121.223 -0.211 0.000 2.360 225 L HA 0.390 4.730 4.340 0.001 0.000 0.271 225 L C -2.233 174.345 176.870 -0.486 0.000 1.057 225 L CA -2.270 52.328 54.840 -0.404 0.000 0.803 225 L CB 1.622 43.544 42.059 -0.227 0.000 1.207 225 L HN -0.185 nan 8.230 nan 0.000 0.445 226 P HA 0.014 nan 4.420 nan 0.000 0.266 226 P C 0.492 177.583 177.300 -0.348 0.000 1.195 226 P CA 0.041 62.765 63.100 -0.627 0.000 0.768 226 P CB 0.500 31.661 31.700 -0.898 0.000 0.838 227 T N 0.270 114.734 114.554 -0.151 0.000 2.803 227 T HA -0.179 4.171 4.350 0.001 0.000 0.269 227 T C 1.739 176.474 174.700 0.058 0.000 1.052 227 T CA 2.031 64.111 62.100 -0.035 0.000 1.136 227 T CB -0.701 68.155 68.868 -0.020 0.000 0.864 227 T HN 0.595 nan 8.240 nan 0.000 0.467 228 S N -0.522 115.241 115.700 0.106 0.000 2.447 228 S HA -0.058 4.412 4.470 0.001 0.000 0.233 228 S C 0.387 175.206 174.600 0.365 0.000 1.006 228 S CA -0.034 58.297 58.200 0.218 0.000 0.957 228 S CB -0.560 62.781 63.200 0.233 0.000 0.773 228 S HN 0.445 nan 8.310 nan 0.000 0.507 229 W N 3.207 124.533 121.300 0.044 0.000 2.184 229 W HA 0.540 5.200 4.660 0.001 0.000 0.338 229 W C 0.837 177.411 176.519 0.091 0.000 1.257 229 W CA -0.946 56.441 57.345 0.072 0.000 1.243 229 W CB -0.026 29.470 29.460 0.059 0.000 1.122 229 W HN 0.180 nan 8.180 nan 0.000 0.585 230 T N -0.682 114.081 114.554 0.349 0.000 2.932 230 T HA 0.944 5.294 4.350 0.001 0.000 0.289 230 T C -0.645 174.308 174.700 0.422 0.000 1.039 230 T CA -0.790 61.484 62.100 0.291 0.000 1.024 230 T CB 2.241 71.208 68.868 0.165 0.000 1.090 230 T HN 0.778 nan 8.240 nan 0.000 0.496 231 A N 0.149 123.191 122.820 0.370 0.000 2.608 231 A HA 0.895 5.216 4.320 0.001 0.000 0.292 231 A C -0.340 177.446 177.584 0.337 0.000 1.066 231 A CA -0.581 51.691 52.037 0.392 0.000 0.676 231 A CB 1.228 20.366 19.000 0.230 0.000 1.277 231 A HN 1.463 nan 8.150 nan 0.000 0.413 232 G N 0.196 109.202 108.800 0.344 0.000 2.481 232 G HA2 0.726 4.686 3.960 0.001 0.000 0.315 232 G HA3 0.726 4.686 3.960 0.001 0.000 0.315 232 G C -1.415 173.574 174.900 0.149 0.000 1.231 232 G CA 0.101 45.341 45.100 0.233 0.000 0.968 232 G HN 1.116 nan 8.290 nan 0.000 0.482 233 D N -0.520 119.950 120.400 0.116 0.000 2.622 233 D HA 0.496 5.136 4.640 0.001 0.000 0.255 233 D C -1.464 174.886 176.300 0.083 0.000 1.246 233 D CA -0.812 53.240 54.000 0.086 0.000 0.795 233 D CB 2.557 43.397 40.800 0.067 0.000 1.369 233 D HN 0.337 nan 8.370 nan 0.000 0.425 234 K N 0.651 121.100 120.400 0.082 0.000 2.507 234 K HA 0.420 4.740 4.320 0.001 0.000 0.252 234 K C -0.655 175.999 176.600 0.089 0.000 0.943 234 K CA -0.326 56.012 56.287 0.084 0.000 0.808 234 K CB 1.495 34.055 32.500 0.100 0.000 1.142 234 K HN 0.580 nan 8.250 nan 0.000 0.426 235 T N 0.000 114.599 114.554 0.074 0.000 2.847 235 T HA 0.823 5.173 4.350 0.001 0.000 0.279 235 T C 0.384 175.133 174.700 0.082 0.000 0.984 235 T CA -0.551 61.594 62.100 0.076 0.000 0.988 235 T CB 1.497 70.394 68.868 0.050 0.000 1.040 235 T HN 0.594 nan 8.240 nan 0.000 0.528 236 G N -0.345 108.504 108.800 0.081 0.000 2.718 236 G HA2 0.607 4.568 3.960 0.001 0.000 0.295 236 G HA3 0.607 4.568 3.960 0.001 0.000 0.295 236 G C -1.039 173.888 174.900 0.045 0.000 1.421 236 G CA -0.486 44.650 45.100 0.059 0.000 0.902 236 G HN 1.327 nan 8.290 nan 0.000 0.501 237 S N -0.827 114.886 115.700 0.020 0.000 2.596 237 S HA 0.959 5.430 4.470 0.001 0.000 0.270 237 S C -0.213 174.391 174.600 0.007 0.000 1.155 237 S CA -0.006 58.206 58.200 0.020 0.000 0.827 237 S CB 1.876 65.083 63.200 0.012 0.000 1.130 237 S HN 2.283 nan 8.310 nan 0.000 0.467 241 Y N 0.648 120.928 120.300 -0.033 0.000 3.825 241 Y HA -0.109 4.442 4.550 0.001 0.000 0.221 241 Y C 1.299 177.170 175.900 -0.048 0.000 1.195 241 Y CA 1.346 59.418 58.100 -0.047 0.000 1.699 241 Y CB -1.722 36.699 38.460 -0.064 0.000 1.531 241 Y HN 0.837 nan 8.280 nan 0.000 0.640 242 G N -0.013 108.807 108.800 0.034 0.000 2.321 242 G HA2 -0.333 3.627 3.960 0.001 0.000 0.287 242 G HA3 -0.333 3.627 3.960 0.001 0.000 0.287 242 G C 0.213 175.166 174.900 0.088 0.000 1.018 242 G CA 0.536 45.670 45.100 0.056 0.000 0.855 242 G HN 0.555 nan 8.290 nan 0.000 0.507 243 T N 1.292 115.893 114.554 0.079 0.000 2.853 243 T HA 0.476 4.826 4.350 0.001 0.000 0.298 243 T C 0.455 175.224 174.700 0.114 0.000 0.978 243 T CA 1.025 63.173 62.100 0.080 0.000 1.152 243 T CB 0.911 69.810 68.868 0.051 0.000 0.914 243 T HN 0.347 nan 8.240 nan 0.000 0.539 244 T N 5.301 119.969 114.554 0.190 0.000 2.965 244 T HA 0.455 4.805 4.350 0.001 0.000 0.306 244 T C -0.536 174.288 174.700 0.207 0.000 0.991 244 T CA -0.988 61.227 62.100 0.191 0.000 1.001 244 T CB 0.822 69.833 68.868 0.237 0.000 0.984 244 T HN 0.420 nan 8.240 nan 0.000 0.446 245 N N 1.947 120.744 118.700 0.163 0.000 2.321 245 N HA 0.750 5.491 4.740 0.001 0.000 0.290 245 N C -1.539 174.083 175.510 0.187 0.000 1.212 245 N CA -0.676 52.520 53.050 0.244 0.000 0.767 245 N CB 2.359 40.989 38.487 0.237 0.000 1.494 245 N HN 0.603 nan 8.380 nan 0.000 0.479 246 D N 0.274 120.786 120.400 0.186 0.000 2.886 246 D HA 0.452 5.092 4.640 0.001 0.000 0.216 246 D C -1.249 175.082 176.300 0.051 0.000 1.256 246 D CA -0.479 53.583 54.000 0.104 0.000 0.844 246 D CB 1.468 42.300 40.800 0.054 0.000 1.669 246 D HN 0.490 nan 8.370 nan 0.000 0.513 247 I N -0.183 120.420 120.570 0.055 0.000 2.498 247 I HA 0.974 5.144 4.170 0.001 0.000 0.290 247 I C -1.223 174.904 176.117 0.016 0.000 1.032 247 I CA -0.828 60.474 61.300 0.003 0.000 1.073 247 I CB 1.985 40.001 38.000 0.026 0.000 1.251 247 I HN 0.407 nan 8.210 nan 0.000 0.426 248 A N 5.106 127.917 122.820 -0.015 0.000 2.515 248 A HA 0.751 5.072 4.320 0.001 0.000 0.298 248 A C -1.514 176.031 177.584 -0.064 0.000 1.059 248 A CA -0.716 51.316 52.037 -0.007 0.000 0.698 248 A CB 2.126 21.131 19.000 0.008 0.000 1.289 248 A HN 0.820 nan 8.150 nan 0.000 0.404 249 V N 3.215 123.077 119.914 -0.087 0.000 2.459 249 V HA 0.762 4.882 4.120 0.001 0.000 0.295 249 V C -0.974 174.879 176.094 -0.402 0.000 1.029 249 V CA -0.548 61.573 62.300 -0.298 0.000 0.874 249 V CB 0.958 32.580 31.823 -0.336 0.000 0.985 249 V HN 0.675 nan 8.190 nan 0.000 0.438 250 I N 6.515 126.753 120.570 -0.552 0.000 2.498 250 I HA 0.431 4.602 4.170 0.001 0.000 0.290 250 I C -0.923 174.884 176.117 -0.517 0.000 1.032 250 I CA -0.412 60.719 61.300 -0.282 0.000 1.073 250 I CB 2.170 40.143 38.000 -0.046 0.000 1.251 250 I HN 0.548 nan 8.210 nan 0.000 0.426 251 W N 7.182 128.445 121.300 -0.061 0.000 2.309 251 W HA 0.339 4.999 4.660 0.001 0.000 0.332 251 W C -2.564 173.770 176.519 -0.310 0.000 0.962 251 W CA -1.581 55.672 57.345 -0.152 0.000 1.497 251 W CB 1.155 30.562 29.460 -0.089 0.000 1.308 251 W HN 0.155 nan 8.180 nan 0.000 0.384 255 G N 3.040 111.782 108.800 -0.097 0.000 2.179 255 G HA2 -0.303 3.657 3.960 0.001 0.000 0.257 255 G HA3 -0.303 3.657 3.960 0.001 0.000 0.257 255 G C -0.315 174.527 174.900 -0.096 0.000 1.010 255 G CA 0.805 45.865 45.100 -0.067 0.000 0.736 255 G HN 0.473 nan 8.290 nan 0.000 0.513 256 R N -0.598 119.807 120.500 -0.159 0.000 2.795 256 R HA 0.739 5.079 4.340 0.001 0.000 0.275 256 R C 0.439 176.654 176.300 -0.142 0.000 0.981 256 R CA -0.398 55.601 56.100 -0.169 0.000 0.917 256 R CB 1.520 31.657 30.300 -0.272 0.000 1.202 256 R HN 0.550 nan 8.270 nan 0.000 0.469 257 A N 3.065 125.817 122.820 -0.114 0.000 2.466 257 A HA 0.291 4.611 4.320 0.001 0.000 0.238 257 A C -2.011 175.462 177.584 -0.184 0.000 1.074 257 A CA -0.900 51.077 52.037 -0.100 0.000 0.774 257 A CB -0.440 18.511 19.000 -0.082 0.000 1.015 257 A HN 0.401 nan 8.150 nan 0.000 0.498 258 P HA 0.293 nan 4.420 nan 0.000 0.269 258 P C -0.863 176.221 177.300 -0.359 0.000 1.215 258 P CA 0.257 63.077 63.100 -0.467 0.000 0.780 258 P CB 0.403 31.668 31.700 -0.726 0.000 0.898 259 L N 0.881 121.873 121.223 -0.385 0.000 2.333 259 L HA 0.601 4.942 4.340 0.001 0.000 0.269 259 L C -0.138 176.576 176.870 -0.260 0.000 1.010 259 L CA -1.297 53.393 54.840 -0.249 0.000 0.818 259 L CB 1.954 43.916 42.059 -0.161 0.000 1.306 259 L HN 0.047 nan 8.230 nan 0.000 0.430 260 V N 2.951 122.758 119.914 -0.178 0.000 2.448 260 V HA 0.509 4.629 4.120 0.001 0.000 0.295 260 V C -0.710 175.320 176.094 -0.106 0.000 1.025 260 V CA -0.487 61.723 62.300 -0.150 0.000 0.859 260 V CB 2.048 33.793 31.823 -0.130 0.000 0.988 260 V HN 0.442 nan 8.190 nan 0.000 0.431 261 L N 6.186 127.352 121.223 -0.095 0.000 2.409 261 L HA 0.759 5.099 4.340 0.001 0.000 0.272 261 L C -0.878 175.925 176.870 -0.110 0.000 0.980 261 L CA -0.135 54.654 54.840 -0.084 0.000 0.826 261 L CB 2.110 44.138 42.059 -0.052 0.000 1.268 261 L HN 0.425 nan 8.230 nan 0.000 0.407 262 V N 3.168 122.985 119.914 -0.163 0.000 2.495 262 V HA 0.723 4.843 4.120 0.001 0.000 0.298 262 V C -0.253 175.656 176.094 -0.308 0.000 1.031 262 V CA -0.267 61.861 62.300 -0.287 0.000 0.871 262 V CB 2.029 33.604 31.823 -0.413 0.000 0.988 262 V HN 0.860 nan 8.190 nan 0.000 0.432 263 T N 1.743 116.125 114.554 -0.287 0.000 2.890 263 T HA 0.692 5.043 4.350 0.001 0.000 0.295 263 T C -1.256 173.405 174.700 -0.065 0.000 0.993 263 T CA -0.604 61.389 62.100 -0.179 0.000 0.979 263 T CB 0.905 69.730 68.868 -0.072 0.000 0.967 263 T HN 0.280 nan 8.240 nan 0.000 0.441 264 Y N 2.340 122.503 120.300 -0.227 0.000 2.429 264 Y HA 0.806 5.356 4.550 0.000 0.000 0.342 264 Y C -0.755 175.074 175.900 -0.118 0.000 1.004 264 Y CA -2.418 55.510 58.100 -0.287 0.000 1.075 264 Y CB 2.025 40.045 38.460 -0.734 0.000 1.214 264 Y HN 0.834 nan 8.280 nan 0.000 0.455 265 F N 1.288 121.294 119.950 0.093 0.000 2.596 265 F HA 0.610 5.138 4.527 0.001 0.000 0.311 265 F C -0.916 175.004 175.800 0.200 0.000 1.116 265 F CA -0.382 57.712 58.000 0.157 0.000 0.957 265 F CB 2.076 41.134 39.000 0.096 0.000 1.250 265 F HN 0.401 nan 8.300 nan 0.000 0.444 266 T N 4.493 118.768 114.554 -0.464 0.000 2.894 266 T HA 0.551 4.901 4.350 0.001 0.000 0.309 266 T C -1.616 172.782 174.700 -0.502 0.000 1.208 266 T CA -0.371 61.532 62.100 -0.329 0.000 1.016 266 T CB 1.793 70.633 68.868 -0.047 0.000 1.192 266 T HN 0.750 nan 8.240 nan 0.000 0.491 267 Q N 2.006 121.661 119.800 -0.242 0.000 2.458 267 Q HA 0.426 4.767 4.340 0.001 0.000 0.282 267 Q C -1.786 174.235 176.000 0.035 0.000 1.106 267 Q CA -2.217 53.493 55.803 -0.155 0.000 0.814 267 Q CB 2.241 30.923 28.738 -0.093 0.000 1.425 267 Q HN 0.350 nan 8.270 nan 0.000 0.437 268 P HA -0.103 nan 4.420 nan 0.000 0.225 268 P C -0.316 177.116 177.300 0.221 0.000 1.156 268 P CA 1.080 64.242 63.100 0.103 0.000 0.787 268 P CB 0.536 32.263 31.700 0.044 0.000 0.802 269 Q N -0.079 119.792 119.800 0.119 0.000 2.256 269 Q HA 0.147 4.488 4.340 0.001 0.000 0.257 269 Q C 1.097 176.910 176.000 -0.313 0.000 0.936 269 Q CA -0.275 55.518 55.803 -0.017 0.000 0.903 269 Q CB 1.935 30.651 28.738 -0.037 0.000 1.263 269 Q HN 0.145 nan 8.270 nan 0.000 0.440 270 Q N 2.232 121.615 119.800 -0.695 0.000 2.135 270 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 270 Q C 0.230 175.890 176.000 -0.566 0.000 0.981 270 Q CA 1.453 56.503 55.803 -1.255 0.000 0.856 270 Q CB 0.374 28.597 28.738 -0.858 0.000 0.902 270 Q HN 0.469 nan 8.270 nan 0.000 0.425 271 N N 0.045 118.562 118.700 -0.306 0.000 2.276 271 N HA 0.187 4.928 4.740 0.001 0.000 0.212 271 N C -0.827 174.620 175.510 -0.105 0.000 1.127 271 N CA 0.425 53.373 53.050 -0.170 0.000 0.834 271 N CB 0.434 38.851 38.487 -0.118 0.000 1.014 271 N HN 0.231 nan 8.380 nan 0.000 0.491 272 A N 1.267 124.025 122.820 -0.102 0.000 2.507 272 A HA 0.084 4.405 4.320 0.001 0.000 0.235 272 A C 0.914 178.495 177.584 -0.004 0.000 1.070 272 A CA -0.234 51.785 52.037 -0.030 0.000 0.768 272 A CB 0.268 19.267 19.000 -0.002 0.000 1.011 272 A HN 0.322 nan 8.150 nan 0.000 0.502 273 E N 2.077 122.291 120.200 0.023 0.000 2.349 273 E HA 0.247 4.597 4.350 0.001 0.000 0.265 273 E C -0.421 176.219 176.600 0.068 0.000 1.064 273 E CA -0.364 56.055 56.400 0.032 0.000 0.886 273 E CB 0.531 30.248 29.700 0.029 0.000 1.036 273 E HN 0.352 nan 8.360 nan 0.000 0.413 274 S N 1.424 117.158 115.700 0.057 0.000 2.568 274 S HA 0.129 4.599 4.470 0.001 0.000 0.282 274 S C 0.246 174.900 174.600 0.090 0.000 1.338 274 S CA -0.329 57.921 58.200 0.083 0.000 1.045 274 S CB 0.273 63.501 63.200 0.046 0.000 0.873 274 S HN 0.334 nan 8.310 nan 0.000 0.516 275 R N 2.265 122.838 120.500 0.121 0.000 2.681 275 R HA 0.226 4.567 4.340 0.001 0.000 0.277 275 R C 0.685 176.957 176.300 -0.046 0.000 1.563 275 R CA -0.215 55.903 56.100 0.031 0.000 1.673 275 R CB 0.131 30.443 30.300 0.021 0.000 1.258 275 R HN 0.606 nan 8.270 nan 0.000 0.650 276 R N 0.627 121.116 120.500 -0.018 0.000 2.120 276 R HA -0.135 4.206 4.340 0.001 0.000 0.234 276 R C 1.401 177.658 176.300 -0.072 0.000 1.123 276 R CA 1.801 57.883 56.100 -0.030 0.000 0.975 276 R CB 0.117 30.411 30.300 -0.010 0.000 0.866 276 R HN 0.444 nan 8.270 nan 0.000 0.446 277 D N 0.534 120.886 120.400 -0.082 0.000 2.182 277 D HA -0.136 4.505 4.640 0.001 0.000 0.201 277 D C 1.701 177.911 176.300 -0.150 0.000 0.986 277 D CA 1.063 55.004 54.000 -0.098 0.000 0.847 277 D CB -0.257 40.494 40.800 -0.081 0.000 0.942 277 D HN 0.087 nan 8.370 nan 0.000 0.467 278 V N 1.230 121.002 119.914 -0.238 0.000 2.427 278 V HA -0.207 3.913 4.120 0.001 0.000 0.248 278 V C 2.808 178.744 176.094 -0.263 0.000 1.051 278 V CA 1.071 63.160 62.300 -0.351 0.000 1.048 278 V CB -0.479 30.882 31.823 -0.770 0.000 0.666 278 V HN 0.228 nan 8.190 nan 0.000 0.456 279 L N 0.129 121.234 121.223 -0.196 0.000 2.056 279 L HA -0.107 4.234 4.340 0.001 0.000 0.207 279 L C 2.786 179.600 176.870 -0.094 0.000 1.078 279 L CA 1.498 56.270 54.840 -0.112 0.000 0.749 279 L CB -0.988 41.041 42.059 -0.051 0.000 0.901 279 L HN 0.348 nan 8.230 nan 0.000 0.433 280 A N -0.146 122.619 122.820 -0.091 0.000 1.908 280 A HA -0.205 4.115 4.320 0.001 0.000 0.218 280 A C 2.541 180.068 177.584 -0.096 0.000 1.181 280 A CA 2.226 54.213 52.037 -0.083 0.000 0.627 280 A CB -0.639 18.316 19.000 -0.075 0.000 0.818 280 A HN 0.376 nan 8.150 nan 0.000 0.445 281 S N -0.306 115.327 115.700 -0.111 0.000 2.368 281 S HA -0.012 4.458 4.470 0.001 0.000 0.225 281 S C 2.306 176.840 174.600 -0.111 0.000 1.030 281 S CA 1.122 59.255 58.200 -0.111 0.000 0.999 281 S CB -0.452 62.674 63.200 -0.123 0.000 0.844 281 S HN 0.803 nan 8.310 nan 0.000 0.459 282 A N 1.596 124.345 122.820 -0.119 0.000 1.902 282 A HA 0.083 4.403 4.320 0.001 0.000 0.217 282 A C 2.350 179.884 177.584 -0.084 0.000 1.181 282 A CA 1.732 53.704 52.037 -0.109 0.000 0.623 282 A CB -1.072 17.864 19.000 -0.106 0.000 0.818 282 A HN 0.516 nan 8.150 nan 0.000 0.443 283 A N -0.459 122.315 122.820 -0.077 0.000 1.930 283 A HA -0.145 4.175 4.320 0.001 0.000 0.217 283 A C 2.236 179.775 177.584 -0.075 0.000 1.175 283 A CA 1.702 53.703 52.037 -0.060 0.000 0.627 283 A CB -0.474 18.494 19.000 -0.054 0.000 0.815 283 A HN 0.560 nan 8.150 nan 0.000 0.443 284 R N -0.307 120.136 120.500 -0.096 0.000 2.081 284 R HA -0.079 4.261 4.340 0.001 0.000 0.235 284 R C 1.917 178.165 176.300 -0.086 0.000 1.131 284 R CA 1.699 57.733 56.100 -0.111 0.000 0.960 284 R CB -0.411 29.824 30.300 -0.109 0.000 0.856 284 R HN 0.535 nan 8.270 nan 0.000 0.436 285 I N 0.735 121.260 120.570 -0.076 0.000 2.163 285 I HA -0.321 3.849 4.170 0.001 0.000 0.243 285 I C 2.120 178.213 176.117 -0.039 0.000 1.085 285 I CA 0.999 62.262 61.300 -0.062 0.000 1.347 285 I CB -0.214 37.740 38.000 -0.077 0.000 1.044 285 I HN 0.237 nan 8.210 nan 0.000 0.408 286 I N 0.863 121.413 120.570 -0.033 0.000 2.179 286 I HA -0.275 3.895 4.170 0.001 0.000 0.242 286 I C 2.823 178.961 176.117 0.035 0.000 1.088 286 I CA 1.790 63.089 61.300 -0.001 0.000 1.357 286 I CB -1.472 36.529 38.000 0.002 0.000 1.051 286 I HN 0.203 nan 8.210 nan 0.000 0.409 287 A N 0.403 123.236 122.820 0.023 0.000 1.902 287 A HA -0.193 4.127 4.320 0.001 0.000 0.217 287 A C 2.179 179.794 177.584 0.053 0.000 1.181 287 A CA 1.415 53.491 52.037 0.064 0.000 0.623 287 A CB -0.609 18.292 19.000 -0.165 0.000 0.818 287 A HN 0.484 nan 8.150 nan 0.000 0.443 288 E N -0.809 119.385 120.200 -0.010 0.000 2.347 288 E HA -0.053 4.298 4.350 0.001 0.000 0.196 288 E C 1.736 178.346 176.600 0.016 0.000 1.008 288 E CA 0.488 56.885 56.400 -0.005 0.000 0.852 288 E CB -0.184 29.496 29.700 -0.033 0.000 0.783 288 E HN 0.616 nan 8.360 nan 0.000 0.505 289 G N 0.545 109.357 108.800 0.021 0.000 2.985 289 G HA2 0.092 4.053 3.960 0.001 0.000 0.209 289 G HA3 0.092 4.053 3.960 0.001 0.000 0.209 289 G C 0.703 175.624 174.900 0.035 0.000 1.165 289 G CA -0.159 44.953 45.100 0.021 0.000 0.776 289 G HN -0.029 nan 8.290 nan 0.000 0.541 290 L N 0.000 121.260 121.223 0.061 0.000 2.949 290 L HA 0.000 4.340 4.340 0.001 0.000 0.249 290 L CA 0.000 54.879 54.840 0.065 0.000 0.813 290 L CB 0.000 42.124 42.059 0.109 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502