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 1oab_1_A DATA FIRST_RESID 23 DATA SEQUENCE VRILGYDPLA SPALLQVQIP ATPTSLETAK RGRREAIDII TGKDDRVLVI DATA SEQUENCE VGPCSIHDLE AAQEYALRLK KLSDELKGDL SIIMRAYLEK PRTTVGWKGL DATA SEQUENCE INDPDVNNTF NINKGLQSAR QLFVNLTNIG LPIGSEMLDT ISPQYLADLV DATA SEQUENCE SFGAIGARTT ESQLHRELAS GLSFPVGFKN GTDGTLNVAV DACQAAAHSH DATA SEQUENCE HFMGVTKHGV AAITTTKGNE HCFVILRGGK KGTNYDAKSV AEAKAQLPAG DATA SEQUENCE SNGLMIDYSH GNSNKDFRNQ PKVNDVVCEQ IANGENAITG VMIESNINEG DATA SEQUENCE NQGIPXXXXA GLKYGVSITD ACIGWETTED VLRKLAAAVR QRREVNK 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.076 176.094 -0.031 0.000 1.182 23 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 23 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 24 R N 0.629 121.108 120.500 -0.036 0.000 2.507 24 R HA 0.426 4.766 4.340 0.000 0.000 0.298 24 R C -0.414 175.837 176.300 -0.082 0.000 0.999 24 R CA -0.074 55.996 56.100 -0.050 0.000 1.082 24 R CB 0.601 30.878 30.300 -0.039 0.000 1.246 24 R HN 0.313 nan 8.270 nan 0.000 0.553 25 I N 2.016 122.524 120.570 -0.103 0.000 2.307 25 I HA 0.021 4.191 4.170 0.000 0.000 0.289 25 I C 1.149 177.146 176.117 -0.200 0.000 1.021 25 I CA -0.369 60.814 61.300 -0.196 0.000 1.224 25 I CB 1.351 39.198 38.000 -0.255 0.000 1.376 25 I HN -0.009 nan 8.210 nan 0.000 0.470 26 L N 5.394 126.499 121.223 -0.196 0.000 2.141 26 L HA 0.153 4.493 4.340 0.000 0.000 0.209 26 L C 1.175 177.940 176.870 -0.175 0.000 1.094 26 L CA 0.869 55.618 54.840 -0.152 0.000 0.763 26 L CB -0.848 41.134 42.059 -0.127 0.000 0.908 26 L HN 0.848 nan 8.230 nan 0.000 0.437 27 G N -3.447 105.178 108.800 -0.292 0.000 2.316 27 G HA2 0.286 4.246 3.960 0.000 0.000 0.296 27 G HA3 0.286 4.246 3.960 0.000 0.000 0.296 27 G C -2.049 172.584 174.900 -0.445 0.000 1.399 27 G CA -0.770 44.159 45.100 -0.285 0.000 0.833 27 G HN -0.184 nan 8.290 nan 0.000 0.565 28 Y N 0.453 120.747 120.300 -0.009 0.000 2.409 28 Y HA 0.579 5.129 4.550 0.000 0.000 0.343 28 Y C -0.126 175.773 175.900 -0.002 0.000 0.973 28 Y CA -0.808 57.288 58.100 -0.007 0.000 1.064 28 Y CB 2.332 40.790 38.460 -0.003 0.000 1.207 28 Y HN 0.346 nan 8.280 nan 0.000 0.452 29 D N 3.844 124.334 120.400 0.151 0.000 2.252 29 D HA 0.354 4.994 4.640 0.000 0.000 0.245 29 D C -2.355 173.995 176.300 0.084 0.000 1.009 29 D CA -1.281 52.773 54.000 0.090 0.000 0.870 29 D CB 1.834 42.668 40.800 0.056 0.000 1.251 29 D HN 0.338 nan 8.370 nan 0.000 0.460 30 P HA 0.234 nan 4.420 nan 0.000 0.271 30 P C -0.874 176.453 177.300 0.045 0.000 1.218 30 P CA -0.557 62.571 63.100 0.048 0.000 0.780 30 P CB 0.907 32.629 31.700 0.036 0.000 0.901 31 L N 1.806 123.058 121.223 0.048 0.000 2.381 31 L HA 0.631 4.971 4.340 0.000 0.000 0.274 31 L C -0.255 176.662 176.870 0.077 0.000 0.988 31 L CA -0.984 53.892 54.840 0.059 0.000 0.824 31 L CB 1.459 43.564 42.059 0.077 0.000 1.263 31 L HN 0.595 nan 8.230 nan 0.000 0.410 32 A N 3.105 125.976 122.820 0.085 0.000 2.483 32 A HA 0.482 4.802 4.320 0.000 0.000 0.238 32 A C 0.448 178.147 177.584 0.192 0.000 1.070 32 A CA 0.417 52.517 52.037 0.104 0.000 0.770 32 A CB -0.224 18.834 19.000 0.096 0.000 1.008 32 A HN 0.971 nan 8.150 nan 0.000 0.497 33 S N 2.187 117.919 115.700 0.053 0.000 2.617 33 S HA 0.406 4.876 4.470 0.000 0.000 0.269 33 S C -1.939 172.542 174.600 -0.200 0.000 1.292 33 S CA -0.838 57.321 58.200 -0.068 0.000 1.010 33 S CB 0.680 63.768 63.200 -0.187 0.000 0.944 33 S HN 0.440 nan 8.310 nan 0.000 0.536 34 P HA -0.101 nan 4.420 nan 0.000 0.215 34 P C 1.637 178.766 177.300 -0.285 0.000 1.157 34 P CA 2.104 64.714 63.100 -0.816 0.000 0.874 34 P CB -0.290 30.923 31.700 -0.812 0.000 0.790 35 A N -0.926 121.749 122.820 -0.241 0.000 1.940 35 A HA -0.197 4.123 4.320 0.000 0.000 0.219 35 A C 2.173 179.685 177.584 -0.121 0.000 1.176 35 A CA 1.628 53.571 52.037 -0.156 0.000 0.631 35 A CB -1.667 17.207 19.000 -0.210 0.000 0.814 35 A HN 0.170 nan 8.150 nan 0.000 0.446 36 L N -1.039 120.102 121.223 -0.138 0.000 2.027 36 L HA -0.050 4.290 4.340 0.000 0.000 0.206 36 L C 2.254 179.120 176.870 -0.008 0.000 1.074 36 L CA 1.872 56.671 54.840 -0.068 0.000 0.745 36 L CB -0.540 41.484 42.059 -0.058 0.000 0.898 36 L HN 0.327 nan 8.230 nan 0.000 0.433 37 L N -0.578 120.665 121.223 0.034 0.000 2.083 37 L HA -0.242 4.098 4.340 0.000 0.000 0.209 37 L C 2.521 179.423 176.870 0.054 0.000 1.083 37 L CA 1.743 56.632 54.840 0.081 0.000 0.752 37 L CB -0.515 41.671 42.059 0.212 0.000 0.899 37 L HN 0.427 nan 8.230 nan 0.000 0.433 38 Q N -1.621 118.196 119.800 0.028 0.000 2.167 38 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 38 Q C 2.168 178.181 176.000 0.022 0.000 0.970 38 Q CA 1.563 57.382 55.803 0.027 0.000 0.855 38 Q CB -0.087 28.658 28.738 0.011 0.000 0.911 38 Q HN 0.445 nan 8.270 nan 0.000 0.438 39 V N 0.930 120.850 119.914 0.010 0.000 2.379 39 V HA -0.257 3.864 4.120 0.000 0.000 0.245 39 V C 2.062 178.166 176.094 0.016 0.000 1.044 39 V CA 1.721 64.028 62.300 0.011 0.000 1.036 39 V CB -0.456 31.369 31.823 0.003 0.000 0.664 39 V HN 0.369 nan 8.190 nan 0.000 0.453 40 Q N -0.489 119.322 119.800 0.017 0.000 2.124 40 Q HA 0.004 4.345 4.340 0.000 0.000 0.202 40 Q C 0.640 176.654 176.000 0.024 0.000 0.977 40 Q CA 1.155 56.970 55.803 0.020 0.000 0.850 40 Q CB 0.103 28.854 28.738 0.021 0.000 0.901 40 Q HN 0.524 nan 8.270 nan 0.000 0.429 41 I N 1.385 121.974 120.570 0.031 0.000 2.750 41 I HA 0.254 4.424 4.170 0.000 0.000 0.279 41 I C -2.484 173.657 176.117 0.041 0.000 1.206 41 I CA -2.129 59.192 61.300 0.035 0.000 1.101 41 I CB 1.329 39.351 38.000 0.037 0.000 1.431 41 I HN -0.165 nan 8.210 nan 0.000 0.551 42 P HA 0.140 nan 4.420 nan 0.000 0.271 42 P C -0.113 177.212 177.300 0.042 0.000 1.218 42 P CA -0.176 62.945 63.100 0.036 0.000 0.780 42 P CB 0.803 32.520 31.700 0.028 0.000 0.901 43 A N 2.506 125.354 122.820 0.046 0.000 2.440 43 A HA 0.444 4.764 4.320 0.000 0.000 0.251 43 A C 0.723 178.329 177.584 0.037 0.000 1.089 43 A CA -0.009 52.057 52.037 0.049 0.000 0.779 43 A CB -0.562 18.470 19.000 0.053 0.000 1.022 43 A HN 0.628 nan 8.150 nan 0.000 0.492 44 T N 0.597 115.172 114.554 0.034 0.000 2.828 44 T HA 0.386 4.736 4.350 0.000 0.000 0.290 44 T C -1.884 172.830 174.700 0.024 0.000 1.019 44 T CA -1.254 60.861 62.100 0.026 0.000 1.031 44 T CB 0.586 69.468 68.868 0.023 0.000 1.001 44 T HN 0.337 nan 8.240 nan 0.000 0.531 45 P HA -0.063 nan 4.420 nan 0.000 0.216 45 P C 1.613 178.923 177.300 0.016 0.000 1.150 45 P CA 1.097 64.208 63.100 0.018 0.000 0.837 45 P CB -0.236 31.473 31.700 0.015 0.000 0.786 46 T N -1.078 113.485 114.554 0.014 0.000 2.777 46 T HA -0.102 4.248 4.350 0.000 0.000 0.266 46 T C 1.993 176.700 174.700 0.011 0.000 1.040 46 T CA 1.628 63.734 62.100 0.011 0.000 1.141 46 T CB -0.869 68.005 68.868 0.009 0.000 0.868 46 T HN 0.087 nan 8.240 nan 0.000 0.444 47 S N 1.282 116.992 115.700 0.016 0.000 2.365 47 S HA -0.093 4.377 4.470 0.000 0.000 0.225 47 S C 1.948 176.558 174.600 0.016 0.000 1.039 47 S CA 0.917 59.127 58.200 0.017 0.000 1.033 47 S CB -0.451 62.767 63.200 0.031 0.000 0.887 47 S HN 0.172 nan 8.310 nan 0.000 0.447 48 L N 1.423 122.660 121.223 0.023 0.000 2.017 48 L HA -0.028 4.312 4.340 0.000 0.000 0.208 48 L C 2.532 179.415 176.870 0.022 0.000 1.073 48 L CA 1.729 56.585 54.840 0.026 0.000 0.745 48 L CB -1.487 40.590 42.059 0.030 0.000 0.894 48 L HN 0.253 nan 8.230 nan 0.000 0.432 49 E N -0.661 119.549 120.200 0.017 0.000 2.106 49 E HA -0.158 4.193 4.350 0.000 0.000 0.192 49 E C 2.095 178.701 176.600 0.010 0.000 0.984 49 E CA 1.670 58.079 56.400 0.015 0.000 0.806 49 E CB -0.155 29.552 29.700 0.012 0.000 0.750 49 E HN 0.370 nan 8.360 nan 0.000 0.458 50 T N 0.141 114.697 114.554 0.004 0.000 2.684 50 T HA -0.160 4.190 4.350 0.000 0.000 0.267 50 T C 1.780 176.474 174.700 -0.010 0.000 1.036 50 T CA 1.725 63.822 62.100 -0.005 0.000 1.148 50 T CB -0.545 68.317 68.868 -0.011 0.000 0.863 50 T HN 0.360 nan 8.240 nan 0.000 0.436 51 A N 1.913 124.727 122.820 -0.009 0.000 1.902 51 A HA -0.125 4.195 4.320 0.000 0.000 0.217 51 A C 2.283 179.877 177.584 0.016 0.000 1.181 51 A CA 1.281 53.309 52.037 -0.014 0.000 0.623 51 A CB -0.302 18.691 19.000 -0.011 0.000 0.818 51 A HN 0.343 nan 8.150 nan 0.000 0.443 52 K N -0.458 119.959 120.400 0.027 0.000 2.057 52 K HA -0.147 4.173 4.320 0.000 0.000 0.206 52 K C 2.208 178.826 176.600 0.030 0.000 1.050 52 K CA 1.437 57.748 56.287 0.040 0.000 0.935 52 K CB -0.323 32.200 32.500 0.038 0.000 0.715 52 K HN 0.557 nan 8.250 nan 0.000 0.439 53 R N 0.827 121.337 120.500 0.017 0.000 2.075 53 R HA -0.097 4.243 4.340 0.000 0.000 0.232 53 R C 2.408 178.711 176.300 0.005 0.000 1.126 53 R CA 1.594 57.699 56.100 0.009 0.000 0.963 53 R CB -0.566 29.735 30.300 0.002 0.000 0.858 53 R HN 0.277 nan 8.270 nan 0.000 0.435 54 G N 0.580 109.382 108.800 0.003 0.000 2.440 54 G HA2 -0.283 3.678 3.960 0.000 0.000 0.218 54 G HA3 -0.283 3.678 3.960 0.000 0.000 0.218 54 G C 1.370 176.283 174.900 0.023 0.000 1.154 54 G CA 0.790 45.891 45.100 0.002 0.000 0.767 54 G HN 0.332 nan 8.290 nan 0.000 0.552 55 R N -0.008 120.519 120.500 0.046 0.000 2.070 55 R HA 0.010 4.350 4.340 0.000 0.000 0.233 55 R C 2.832 179.146 176.300 0.023 0.000 1.137 55 R CA 1.265 57.410 56.100 0.076 0.000 0.945 55 R CB -0.345 30.028 30.300 0.121 0.000 0.845 55 R HN 0.268 nan 8.270 nan 0.000 0.430 56 R N 0.878 121.386 120.500 0.014 0.000 2.094 56 R HA -0.178 4.162 4.340 0.000 0.000 0.239 56 R C 2.267 178.549 176.300 -0.031 0.000 1.137 56 R CA 1.879 57.973 56.100 -0.010 0.000 0.943 56 R CB -0.287 30.015 30.300 0.002 0.000 0.850 56 R HN 0.390 nan 8.270 nan 0.000 0.433 57 E N 0.252 120.438 120.200 -0.024 0.000 2.077 57 E HA -0.183 4.167 4.350 0.000 0.000 0.193 57 E C 2.095 178.660 176.600 -0.057 0.000 0.989 57 E CA 1.122 57.500 56.400 -0.036 0.000 0.800 57 E CB -0.132 29.550 29.700 -0.030 0.000 0.746 57 E HN 0.388 nan 8.360 nan 0.000 0.452 58 A N 1.351 124.141 122.820 -0.049 0.000 1.877 58 A HA -0.184 4.136 4.320 0.000 0.000 0.216 58 A C 2.198 179.713 177.584 -0.114 0.000 1.186 58 A CA 1.120 53.116 52.037 -0.068 0.000 0.620 58 A CB -0.647 18.362 19.000 0.014 0.000 0.822 58 A HN 0.129 nan 8.150 nan 0.000 0.443 59 I N 0.046 120.531 120.570 -0.141 0.000 2.118 59 I HA -0.295 3.875 4.170 0.000 0.000 0.241 59 I C 1.880 177.900 176.117 -0.161 0.000 1.070 59 I CA 1.782 62.917 61.300 -0.275 0.000 1.327 59 I CB -0.466 37.289 38.000 -0.408 0.000 1.034 59 I HN 0.252 nan 8.210 nan 0.000 0.405 60 D N 0.585 120.923 120.400 -0.103 0.000 2.178 60 D HA -0.115 4.525 4.640 0.000 0.000 0.201 60 D C 2.186 178.446 176.300 -0.066 0.000 0.980 60 D CA 1.259 55.221 54.000 -0.063 0.000 0.842 60 D CB -0.106 40.668 40.800 -0.043 0.000 0.948 60 D HN 0.372 nan 8.370 nan 0.000 0.472 61 I N 0.920 121.436 120.570 -0.091 0.000 2.277 61 I HA -0.137 4.033 4.170 0.000 0.000 0.243 61 I C 2.386 178.428 176.117 -0.124 0.000 1.094 61 I CA 0.567 61.805 61.300 -0.102 0.000 1.393 61 I CB -0.176 37.752 38.000 -0.119 0.000 1.078 61 I HN -0.004 nan 8.210 nan 0.000 0.417 62 I N -1.025 119.443 120.570 -0.170 0.000 2.830 62 I HA -0.112 4.058 4.170 0.000 0.000 0.263 62 I C 1.818 177.900 176.117 -0.058 0.000 1.230 62 I CA 1.442 62.630 61.300 -0.186 0.000 1.480 62 I CB -0.689 37.120 38.000 -0.319 0.000 1.095 62 I HN 0.204 nan 8.210 nan 0.000 0.455 63 T N -2.394 112.142 114.554 -0.030 0.000 3.145 63 T HA 0.494 4.844 4.350 0.000 0.000 0.255 63 T C 1.414 176.120 174.700 0.011 0.000 1.039 63 T CA 0.161 62.277 62.100 0.025 0.000 0.928 63 T CB 0.213 69.116 68.868 0.058 0.000 1.029 63 T HN 0.663 nan 8.240 nan 0.000 0.554 64 G N 2.031 110.824 108.800 -0.012 0.000 2.155 64 G HA2 -0.327 3.634 3.960 0.000 0.000 0.257 64 G HA3 -0.327 3.634 3.960 0.000 0.000 0.257 64 G C 0.804 175.700 174.900 -0.007 0.000 0.983 64 G CA 0.560 45.655 45.100 -0.008 0.000 0.676 64 G HN 0.577 nan 8.290 nan 0.000 0.528 65 K N -0.520 119.874 120.400 -0.010 0.000 2.228 65 K HA 0.089 4.409 4.320 0.000 0.000 0.202 65 K C 0.564 177.156 176.600 -0.013 0.000 1.051 65 K CA 0.972 57.254 56.287 -0.008 0.000 0.960 65 K CB 0.179 32.675 32.500 -0.007 0.000 0.743 65 K HN 0.396 nan 8.250 nan 0.000 0.458 66 D N 0.294 120.680 120.400 -0.023 0.000 2.646 66 D HA 0.020 4.660 4.640 0.000 0.000 0.245 66 D C -0.744 175.539 176.300 -0.028 0.000 1.099 66 D CA -0.722 53.263 54.000 -0.025 0.000 0.849 66 D CB 1.568 42.349 40.800 -0.032 0.000 1.448 66 D HN -0.015 nan 8.370 nan 0.000 0.489 67 D N 1.685 122.072 120.400 -0.022 0.000 2.340 67 D HA 0.049 4.689 4.640 0.000 0.000 0.217 67 D C 0.264 176.550 176.300 -0.024 0.000 1.081 67 D CA -0.176 53.811 54.000 -0.021 0.000 0.842 67 D CB 0.008 40.801 40.800 -0.013 0.000 0.934 67 D HN 0.151 nan 8.370 nan 0.000 0.511 68 R N -0.084 120.398 120.500 -0.030 0.000 2.707 68 R HA 0.451 4.791 4.340 0.000 0.000 0.270 68 R C -0.203 176.069 176.300 -0.047 0.000 1.083 68 R CA -0.576 55.503 56.100 -0.034 0.000 1.182 68 R CB 0.994 31.272 30.300 -0.037 0.000 1.084 68 R HN -0.073 nan 8.270 nan 0.000 0.528 69 V N 2.295 122.179 119.914 -0.049 0.000 2.532 69 V HA 0.180 4.301 4.120 0.000 0.000 0.295 69 V C -0.353 175.687 176.094 -0.090 0.000 1.041 69 V CA -0.829 61.431 62.300 -0.067 0.000 0.926 69 V CB 1.611 33.405 31.823 -0.048 0.000 0.992 69 V HN 0.416 nan 8.190 nan 0.000 0.457 70 L N 6.177 127.324 121.223 -0.128 0.000 2.290 70 L HA 0.563 4.903 4.340 0.000 0.000 0.284 70 L C -0.434 176.336 176.870 -0.167 0.000 1.078 70 L CA 0.454 55.200 54.840 -0.156 0.000 0.815 70 L CB 1.241 43.166 42.059 -0.223 0.000 1.162 70 L HN 0.431 nan 8.230 nan 0.000 0.435 71 V N 6.720 126.542 119.914 -0.152 0.000 2.444 71 V HA 0.446 4.566 4.120 0.000 0.000 0.294 71 V C -0.191 175.804 176.094 -0.165 0.000 1.022 71 V CA -0.611 61.592 62.300 -0.162 0.000 0.850 71 V CB 1.596 33.346 31.823 -0.123 0.000 0.992 71 V HN 0.514 nan 8.190 nan 0.000 0.426 72 I N 5.864 126.313 120.570 -0.203 0.000 2.328 72 I HA 0.532 4.702 4.170 0.000 0.000 0.287 72 I C -0.228 175.835 176.117 -0.090 0.000 1.012 72 I CA -0.359 60.840 61.300 -0.167 0.000 1.195 72 I CB 1.237 39.058 38.000 -0.297 0.000 1.350 72 I HN 0.395 nan 8.210 nan 0.000 0.464 73 V N 5.801 125.704 119.914 -0.019 0.000 2.760 73 V HA 1.019 5.139 4.120 0.000 0.000 0.309 73 V C -0.195 175.962 176.094 0.104 0.000 1.077 73 V CA 0.279 62.590 62.300 0.018 0.000 0.910 73 V CB 1.809 33.651 31.823 0.032 0.000 1.008 73 V HN 1.048 nan 8.190 nan 0.000 0.424 74 G N 5.541 114.356 108.800 0.026 0.000 2.356 74 G HA2 0.275 4.235 3.960 0.000 0.000 0.288 74 G HA3 0.275 4.235 3.960 0.000 0.000 0.288 74 G C -3.543 171.194 174.900 -0.271 0.000 1.302 74 G CA -0.509 44.511 45.100 -0.134 0.000 0.887 74 G HN 0.678 nan 8.290 nan 0.000 0.521 75 P HA 0.204 nan 4.420 nan 0.000 0.268 75 P C 1.274 178.455 177.300 -0.200 0.000 1.208 75 P CA 0.022 62.956 63.100 -0.276 0.000 0.777 75 P CB 0.971 32.523 31.700 -0.247 0.000 0.875 76 C N 1.865 121.082 119.300 -0.137 0.000 2.413 76 C HA -0.068 4.392 4.460 0.000 0.000 0.276 76 C C 1.070 176.047 174.990 -0.022 0.000 1.248 76 C CA 1.886 60.843 59.018 -0.101 0.000 1.742 76 C CB -1.383 26.353 27.740 -0.006 0.000 2.017 76 C HN 0.754 nan 8.230 nan 0.000 0.481 77 S N -0.589 115.166 115.700 0.091 0.000 2.618 77 S HA 0.715 5.185 4.470 0.000 0.000 0.277 77 S C -1.189 173.547 174.600 0.228 0.000 1.138 77 S CA -0.778 57.559 58.200 0.229 0.000 0.844 77 S CB 1.232 64.670 63.200 0.397 0.000 1.127 77 S HN 0.189 nan 8.310 nan 0.000 0.474 78 I N 3.326 124.057 120.570 0.269 0.000 2.362 78 I HA 0.356 4.527 4.170 0.000 0.000 0.289 78 I C 0.814 177.128 176.117 0.329 0.000 0.994 78 I CA -0.404 61.001 61.300 0.176 0.000 1.158 78 I CB 1.024 39.109 38.000 0.141 0.000 1.315 78 I HN 1.078 nan 8.210 nan 0.000 0.451 79 H N 2.583 121.753 119.070 0.167 0.000 3.170 79 H HA 0.289 4.845 4.556 0.000 0.000 0.264 79 H C -0.698 174.657 175.328 0.044 0.000 1.113 79 H CA -0.232 55.900 56.048 0.141 0.000 1.194 79 H CB 1.479 31.135 29.762 -0.177 0.000 1.553 79 H HN 0.475 nan 8.280 nan 0.000 0.538 80 D N 1.010 121.192 120.400 -0.362 0.000 2.575 80 D HA 0.152 4.792 4.640 0.000 0.000 0.250 80 D C 0.538 176.757 176.300 -0.136 0.000 1.279 80 D CA -0.573 53.274 54.000 -0.254 0.000 0.925 80 D CB 1.867 42.397 40.800 -0.450 0.000 1.261 80 D HN -0.009 nan 8.370 nan 0.000 0.567 81 L N 3.356 124.558 121.223 -0.034 0.000 2.056 81 L HA -0.051 4.289 4.340 0.000 0.000 0.207 81 L C 1.981 178.857 176.870 0.010 0.000 1.078 81 L CA 1.579 56.421 54.840 0.004 0.000 0.749 81 L CB -0.221 41.853 42.059 0.025 0.000 0.901 81 L HN 0.441 nan 8.230 nan 0.000 0.433 82 E N -0.766 119.447 120.200 0.022 0.000 2.107 82 E HA -0.080 4.270 4.350 0.000 0.000 0.191 82 E C 2.288 178.936 176.600 0.079 0.000 0.982 82 E CA 1.167 57.602 56.400 0.058 0.000 0.809 82 E CB -0.406 29.343 29.700 0.082 0.000 0.756 82 E HN 0.429 nan 8.360 nan 0.000 0.459 83 A N 0.793 123.632 122.820 0.031 0.000 1.968 83 A HA 0.030 4.350 4.320 0.000 0.000 0.217 83 A C 2.310 179.848 177.584 -0.077 0.000 1.169 83 A CA 1.493 53.473 52.037 -0.095 0.000 0.638 83 A CB -0.628 18.054 19.000 -0.529 0.000 0.812 83 A HN 0.266 nan 8.150 nan 0.000 0.446 84 A N -0.870 121.908 122.820 -0.071 0.000 1.933 84 A HA -0.171 4.149 4.320 0.000 0.000 0.218 84 A C 2.125 179.747 177.584 0.063 0.000 1.175 84 A CA 1.994 54.028 52.037 -0.005 0.000 0.628 84 A CB -0.440 18.561 19.000 0.002 0.000 0.814 84 A HN 0.512 nan 8.150 nan 0.000 0.444 85 Q N 0.004 119.829 119.800 0.042 0.000 2.079 85 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 85 Q C 1.960 177.969 176.000 0.015 0.000 0.974 85 Q CA 2.139 57.964 55.803 0.036 0.000 0.840 85 Q CB -0.292 28.464 28.738 0.030 0.000 0.898 85 Q HN 0.794 nan 8.270 nan 0.000 0.430 86 E N -1.396 118.819 120.200 0.026 0.000 2.077 86 E HA -0.252 4.098 4.350 0.000 0.000 0.193 86 E C 1.820 178.362 176.600 -0.096 0.000 0.989 86 E CA 1.160 57.551 56.400 -0.014 0.000 0.800 86 E CB -0.387 29.354 29.700 0.069 0.000 0.746 86 E HN 0.555 nan 8.360 nan 0.000 0.452 87 Y N 0.758 120.965 120.300 -0.155 0.000 2.128 87 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 87 Y C 2.164 177.940 175.900 -0.206 0.000 1.154 87 Y CA 2.015 59.989 58.100 -0.211 0.000 1.149 87 Y CB -0.560 37.829 38.460 -0.118 0.000 0.976 87 Y HN 0.174 nan 8.280 nan 0.000 0.505 88 A N 0.417 123.258 122.820 0.034 0.000 1.908 88 A HA -0.201 4.119 4.320 0.000 0.000 0.218 88 A C 2.277 179.773 177.584 -0.147 0.000 1.181 88 A CA 1.985 54.013 52.037 -0.015 0.000 0.627 88 A CB -1.235 17.792 19.000 0.045 0.000 0.818 88 A HN 0.580 nan 8.150 nan 0.000 0.445 89 L N -1.092 120.038 121.223 -0.156 0.000 2.079 89 L HA -0.218 4.122 4.340 0.000 0.000 0.210 89 L C 2.893 179.598 176.870 -0.274 0.000 1.081 89 L CA 1.547 56.285 54.840 -0.171 0.000 0.752 89 L CB -0.460 41.518 42.059 -0.135 0.000 0.896 89 L HN 0.377 nan 8.230 nan 0.000 0.433 90 R N -0.572 119.629 120.500 -0.499 0.000 2.073 90 R HA -0.138 4.202 4.340 0.000 0.000 0.229 90 R C 2.203 178.184 176.300 -0.531 0.000 1.120 90 R CA 0.999 56.666 56.100 -0.721 0.000 0.967 90 R CB -0.493 28.844 30.300 -1.605 0.000 0.862 90 R HN 0.173 nan 8.270 nan 0.000 0.436 91 L N 1.673 122.571 121.223 -0.542 0.000 2.083 91 L HA -0.146 4.194 4.340 0.000 0.000 0.209 91 L C 2.186 179.040 176.870 -0.026 0.000 1.083 91 L CA 1.813 56.592 54.840 -0.101 0.000 0.752 91 L CB -0.360 41.627 42.059 -0.121 0.000 0.899 91 L HN -0.091 nan 8.230 nan 0.000 0.433 92 K N 0.087 120.439 120.400 -0.079 0.000 2.097 92 K HA -0.203 4.117 4.320 0.000 0.000 0.205 92 K C 2.208 178.792 176.600 -0.026 0.000 1.050 92 K CA 1.704 57.967 56.287 -0.040 0.000 0.938 92 K CB -0.257 32.214 32.500 -0.048 0.000 0.718 92 K HN 0.308 nan 8.250 nan 0.000 0.442 93 K N -0.137 120.236 120.400 -0.044 0.000 2.009 93 K HA -0.142 4.178 4.320 0.000 0.000 0.210 93 K C 1.953 178.571 176.600 0.030 0.000 1.049 93 K CA 1.540 57.818 56.287 -0.015 0.000 0.929 93 K CB -0.306 32.176 32.500 -0.031 0.000 0.714 93 K HN 0.163 nan 8.250 nan 0.000 0.440 94 L N 0.837 122.109 121.223 0.082 0.000 2.141 94 L HA -0.103 4.237 4.340 0.000 0.000 0.209 94 L C 2.267 179.170 176.870 0.056 0.000 1.094 94 L CA 1.758 56.663 54.840 0.109 0.000 0.763 94 L CB -0.640 41.555 42.059 0.227 0.000 0.908 94 L HN 0.221 nan 8.230 nan 0.000 0.437 95 S N -1.033 114.693 115.700 0.043 0.000 2.371 95 S HA -0.163 4.307 4.470 0.000 0.000 0.224 95 S C 1.697 176.302 174.600 0.008 0.000 1.029 95 S CA 1.305 59.517 58.200 0.020 0.000 0.978 95 S CB -0.344 62.864 63.200 0.014 0.000 0.833 95 S HN 0.545 nan 8.310 nan 0.000 0.466 96 D N 1.090 121.494 120.400 0.007 0.000 2.178 96 D HA -0.080 4.560 4.640 0.000 0.000 0.201 96 D C 1.927 178.229 176.300 0.004 0.000 0.980 96 D CA 0.956 54.957 54.000 0.002 0.000 0.842 96 D CB -0.370 40.429 40.800 -0.001 0.000 0.948 96 D HN 0.652 nan 8.370 nan 0.000 0.472 97 E N -0.017 120.189 120.200 0.010 0.000 2.107 97 E HA -0.053 4.297 4.350 0.000 0.000 0.191 97 E C 1.479 178.082 176.600 0.004 0.000 0.982 97 E CA 0.469 56.874 56.400 0.009 0.000 0.809 97 E CB 0.138 29.848 29.700 0.017 0.000 0.756 97 E HN 0.227 nan 8.360 nan 0.000 0.459 98 L N 1.091 122.316 121.223 0.003 0.000 2.700 98 L HA 0.133 4.473 4.340 0.000 0.000 0.234 98 L C 1.857 178.722 176.870 -0.008 0.000 1.156 98 L CA -0.094 54.744 54.840 -0.004 0.000 0.946 98 L CB 0.075 42.129 42.059 -0.007 0.000 1.216 98 L HN 0.063 nan 8.230 nan 0.000 0.493 99 K N 0.060 120.456 120.400 -0.007 0.000 2.360 99 K HA -0.054 4.266 4.320 0.000 0.000 0.201 99 K C 1.779 178.372 176.600 -0.012 0.000 1.046 99 K CA 1.248 57.529 56.287 -0.010 0.000 0.945 99 K CB -0.344 32.151 32.500 -0.009 0.000 0.750 99 K HN 0.194 nan 8.250 nan 0.000 0.464 100 G N 1.093 109.887 108.800 -0.010 0.000 2.509 100 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 100 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 100 G C 0.705 175.597 174.900 -0.013 0.000 1.124 100 G CA 0.735 45.828 45.100 -0.010 0.000 0.776 100 G HN 0.350 nan 8.290 nan 0.000 0.547 101 D N -0.977 119.414 120.400 -0.015 0.000 2.461 101 D HA 0.197 4.837 4.640 0.000 0.000 0.266 101 D C 0.628 176.914 176.300 -0.024 0.000 1.085 101 D CA 0.103 54.093 54.000 -0.017 0.000 0.887 101 D CB 0.890 41.681 40.800 -0.014 0.000 1.309 101 D HN 0.182 nan 8.370 nan 0.000 0.498 102 L N 0.644 121.851 121.223 -0.026 0.000 2.385 102 L HA 0.402 4.742 4.340 0.000 0.000 0.273 102 L C -0.346 176.501 176.870 -0.037 0.000 0.990 102 L CA -0.644 54.175 54.840 -0.035 0.000 0.821 102 L CB 2.611 44.650 42.059 -0.034 0.000 1.279 102 L HN -0.225 nan 8.230 nan 0.000 0.412 103 S N 3.861 119.531 115.700 -0.050 0.000 2.420 103 S HA 0.603 5.073 4.470 0.000 0.000 0.313 103 S C -0.484 174.082 174.600 -0.056 0.000 1.079 103 S CA -0.457 57.713 58.200 -0.049 0.000 1.104 103 S CB 0.103 63.269 63.200 -0.058 0.000 0.969 103 S HN 0.415 nan 8.310 nan 0.000 0.471 104 I N 6.024 126.571 120.570 -0.038 0.000 2.359 104 I HA 0.478 4.648 4.170 0.000 0.000 0.294 104 I C -0.359 175.743 176.117 -0.025 0.000 0.987 104 I CA -0.555 60.726 61.300 -0.032 0.000 1.225 104 I CB 1.421 39.416 38.000 -0.008 0.000 1.366 104 I HN 0.511 nan 8.210 nan 0.000 0.466 105 I N 6.304 126.855 120.570 -0.032 0.000 2.498 105 I HA 0.357 4.527 4.170 0.000 0.000 0.290 105 I C -0.253 175.879 176.117 0.024 0.000 1.032 105 I CA -0.691 60.601 61.300 -0.014 0.000 1.073 105 I CB 2.172 40.156 38.000 -0.028 0.000 1.251 105 I HN 0.567 nan 8.210 nan 0.000 0.426 106 M N 5.647 125.277 119.600 0.049 0.000 2.200 106 M HA 0.325 4.805 4.480 0.000 0.000 0.355 106 M C -0.154 176.217 176.300 0.119 0.000 1.283 106 M CA -0.063 55.302 55.300 0.108 0.000 1.124 106 M CB 0.486 33.157 32.600 0.118 0.000 1.625 106 M HN 0.454 nan 8.290 nan 0.000 0.463 107 R N 3.911 124.492 120.500 0.135 0.000 2.370 107 R HA 0.316 4.656 4.340 0.000 0.000 0.309 107 R C -0.560 175.875 176.300 0.226 0.000 1.059 107 R CA 0.028 56.261 56.100 0.222 0.000 0.981 107 R CB 0.241 30.509 30.300 -0.053 0.000 0.972 107 R HN 0.734 nan 8.270 nan 0.000 0.437 108 A N 4.635 127.664 122.820 0.348 0.000 3.105 108 A HA 0.246 4.566 4.320 0.000 0.000 0.336 108 A C -1.266 176.596 177.584 0.464 0.000 1.042 108 A CA -0.579 51.640 52.037 0.304 0.000 0.851 108 A CB 0.276 19.371 19.000 0.158 0.000 1.068 108 A HN 0.564 nan 8.150 nan 0.000 0.477 109 Y N 1.136 121.521 120.300 0.142 0.000 2.365 109 Y HA 0.329 4.879 4.550 0.000 0.000 0.340 109 Y C 0.927 176.881 175.900 0.090 0.000 1.016 109 Y CA -0.800 57.374 58.100 0.122 0.000 1.196 109 Y CB 1.324 39.838 38.460 0.090 0.000 1.167 109 Y HN 0.423 nan 8.280 nan 0.000 0.509 110 L N 2.138 123.436 121.223 0.124 0.000 2.513 110 L HA 0.221 4.561 4.340 0.000 0.000 0.222 110 L C 0.080 176.876 176.870 -0.124 0.000 1.096 110 L CA 0.484 55.314 54.840 -0.017 0.000 0.857 110 L CB -0.226 41.770 42.059 -0.105 0.000 1.026 110 L HN 0.569 nan 8.230 nan 0.000 0.469 111 E N -0.037 120.111 120.200 -0.085 0.000 2.260 111 E HA 0.350 4.700 4.350 0.000 0.000 0.266 111 E C -0.722 175.842 176.600 -0.060 0.000 0.887 111 E CA -0.642 55.684 56.400 -0.123 0.000 0.777 111 E CB 1.864 31.505 29.700 -0.098 0.000 1.205 111 E HN -0.251 nan 8.360 nan 0.000 0.414 112 K N 3.212 123.550 120.400 -0.103 0.000 2.450 112 K HA 0.393 4.713 4.320 0.000 0.000 0.257 112 K C -2.622 173.966 176.600 -0.020 0.000 0.953 112 K CA -2.431 53.842 56.287 -0.024 0.000 0.844 112 K CB 1.700 34.179 32.500 -0.035 0.000 1.103 112 K HN 0.340 nan 8.250 nan 0.000 0.429 113 P HA 0.307 nan 4.420 nan 0.000 0.286 113 P C -0.484 176.827 177.300 0.018 0.000 1.269 113 P CA -0.607 62.490 63.100 -0.005 0.000 0.787 113 P CB 0.987 32.675 31.700 -0.021 0.000 0.920 114 R N 1.916 122.428 120.500 0.020 0.000 2.598 114 R HA 0.363 4.703 4.340 0.000 0.000 0.279 114 R C 1.501 177.818 176.300 0.029 0.000 0.984 114 R CA -0.677 55.446 56.100 0.038 0.000 0.999 114 R CB -0.339 29.989 30.300 0.047 0.000 1.114 114 R HN 0.393 nan 8.270 nan 0.000 0.493 115 T N 0.416 114.992 114.554 0.037 0.000 2.708 115 T HA -0.135 4.215 4.350 0.000 0.000 0.266 115 T C 1.325 176.040 174.700 0.025 0.000 1.037 115 T CA 2.442 64.561 62.100 0.030 0.000 1.146 115 T CB 0.155 69.046 68.868 0.037 0.000 0.865 115 T HN 0.803 nan 8.240 nan 0.000 0.435 116 T N -0.856 113.716 114.554 0.031 0.000 3.429 116 T HA 0.462 4.812 4.350 0.000 0.000 0.212 116 T C 0.473 175.192 174.700 0.032 0.000 0.980 116 T CA 0.237 62.352 62.100 0.026 0.000 1.201 116 T CB -0.220 68.663 68.868 0.026 0.000 1.289 116 T HN 0.267 nan 8.240 nan 0.000 0.346 117 V N -1.274 118.666 119.914 0.044 0.000 3.141 117 V HA 0.976 5.096 4.120 0.000 0.000 0.312 117 V C 0.010 176.152 176.094 0.081 0.000 1.157 117 V CA -0.226 62.109 62.300 0.057 0.000 1.041 117 V CB 1.002 32.858 31.823 0.056 0.000 1.071 117 V HN 1.441 nan 8.190 nan 0.000 0.441 118 G N -0.646 108.221 108.800 0.112 0.000 2.359 118 G HA2 0.261 4.221 3.960 0.000 0.000 0.293 118 G HA3 0.261 4.221 3.960 0.000 0.000 0.293 118 G C -1.947 173.082 174.900 0.214 0.000 1.300 118 G CA -0.377 44.814 45.100 0.151 0.000 0.888 118 G HN 1.750 nan 8.290 nan 0.000 0.541 119 W N 1.670 122.990 121.300 0.032 0.000 2.322 119 W HA 0.513 5.173 4.660 0.000 0.000 0.328 119 W C 1.191 177.738 176.519 0.046 0.000 1.395 119 W CA 0.164 57.524 57.345 0.025 0.000 1.267 119 W CB 0.669 30.119 29.460 -0.017 0.000 1.259 119 W HN 0.489 nan 8.180 nan 0.000 0.560 120 K N 4.928 125.111 120.400 -0.361 0.000 2.404 120 K HA 0.358 4.678 4.320 0.000 0.000 0.194 120 K C 0.809 176.962 176.600 -0.744 0.000 1.023 120 K CA 0.577 56.632 56.287 -0.387 0.000 1.094 120 K CB 0.127 32.517 32.500 -0.182 0.000 0.841 120 K HN 0.736 nan 8.250 nan 0.000 0.523 121 G N 0.710 108.454 108.800 -1.760 0.000 2.373 121 G HA2 -0.209 3.751 3.960 0.000 0.000 0.634 121 G HA3 -0.209 3.751 3.960 0.000 0.000 0.634 121 G C -0.140 174.118 174.900 -1.070 0.000 1.267 121 G CA -0.583 43.408 45.100 -1.848 0.000 1.008 121 G HN 0.020 nan 8.290 nan 0.000 0.497 122 L N 0.291 121.275 121.223 -0.398 0.000 2.141 122 L HA 0.262 4.602 4.340 0.000 0.000 0.209 122 L C 2.659 179.477 176.870 -0.086 0.000 1.094 122 L CA 2.270 57.108 54.840 -0.004 0.000 0.763 122 L CB -0.489 41.613 42.059 0.072 0.000 0.908 122 L HN 0.606 nan 8.230 nan 0.000 0.437 123 I N -0.708 119.756 120.570 -0.177 0.000 2.233 123 I HA -0.251 3.919 4.170 0.000 0.000 0.243 123 I C 2.341 178.387 176.117 -0.119 0.000 1.093 123 I CA 1.338 62.541 61.300 -0.161 0.000 1.380 123 I CB -0.411 37.472 38.000 -0.195 0.000 1.067 123 I HN 0.419 nan 8.210 nan 0.000 0.413 124 N N 0.119 118.731 118.700 -0.147 0.000 2.216 124 N HA -0.164 4.576 4.740 0.000 0.000 0.183 124 N C 0.101 175.633 175.510 0.036 0.000 1.017 124 N CA 1.260 54.285 53.050 -0.042 0.000 0.861 124 N CB 0.352 38.799 38.487 -0.066 0.000 0.986 124 N HN 0.171 nan 8.380 nan 0.000 0.428 125 D N -0.883 119.491 120.400 -0.044 0.000 2.823 125 D HA 0.198 4.838 4.640 0.000 0.000 0.255 125 D C -2.042 174.370 176.300 0.187 0.000 1.257 125 D CA -1.317 52.675 54.000 -0.013 0.000 0.803 125 D CB 1.082 41.813 40.800 -0.114 0.000 1.384 125 D HN 0.075 nan 8.370 nan 0.000 0.541 126 P HA -0.072 nan 4.420 nan 0.000 0.220 126 P C 0.447 177.826 177.300 0.132 0.000 1.148 126 P CA 0.777 63.971 63.100 0.156 0.000 0.803 126 P CB 0.532 32.269 31.700 0.061 0.000 0.782 127 D N -0.304 120.129 120.400 0.055 0.000 2.349 127 D HA 0.015 4.655 4.640 0.000 0.000 0.224 127 D C 0.712 176.987 176.300 -0.041 0.000 1.029 127 D CA 0.181 54.182 54.000 0.003 0.000 0.879 127 D CB -0.248 40.536 40.800 -0.027 0.000 0.906 127 D HN -0.072 nan 8.370 nan 0.000 0.528 128 V N 1.981 121.895 119.914 -0.000 0.000 5.479 128 V HA -0.297 3.823 4.120 0.000 0.000 0.289 128 V C 0.438 176.427 176.094 -0.175 0.000 0.595 128 V CA 1.188 63.388 62.300 -0.166 0.000 0.649 128 V CB -2.267 29.260 31.823 -0.494 0.000 0.390 128 V HN 0.478 nan 8.190 nan 0.000 0.974 129 N N -1.061 117.547 118.700 -0.154 0.000 2.286 129 N HA 0.130 4.870 4.740 0.000 0.000 0.245 129 N C 0.002 175.403 175.510 -0.182 0.000 1.363 129 N CA 0.051 53.017 53.050 -0.140 0.000 0.822 129 N CB -0.351 38.078 38.487 -0.098 0.000 1.345 129 N HN 0.636 nan 8.380 nan 0.000 0.494 130 N N -0.924 117.556 118.700 -0.366 0.000 2.776 130 N HA -0.197 4.543 4.740 0.000 0.000 0.249 130 N C -0.013 175.252 175.510 -0.409 0.000 1.111 130 N CA 1.278 53.997 53.050 -0.551 0.000 0.711 130 N CB -1.447 36.996 38.487 -0.073 0.000 1.065 130 N HN 0.658 nan 8.380 nan 0.000 0.556 131 T N -4.212 110.090 114.554 -0.421 0.000 2.990 131 T HA 0.194 4.545 4.350 0.000 0.000 0.250 131 T C 0.536 175.270 174.700 0.056 0.000 1.041 131 T CA 0.107 62.165 62.100 -0.071 0.000 1.010 131 T CB -0.129 68.717 68.868 -0.038 0.000 1.003 131 T HN 0.268 nan 8.240 nan 0.000 0.499 132 F N 1.669 121.640 119.950 0.035 0.000 3.039 132 F HA -0.141 4.386 4.527 0.000 0.000 0.287 132 F C 0.366 176.166 175.800 -0.001 0.000 0.956 132 F CA -0.149 57.858 58.000 0.013 0.000 0.971 132 F CB -2.652 36.349 39.000 0.000 0.000 0.943 132 F HN 0.294 nan 8.300 nan 0.000 0.766 133 N N 1.914 120.663 118.700 0.082 0.000 2.739 133 N HA 0.231 4.971 4.740 0.000 0.000 0.266 133 N C 1.097 176.624 175.510 0.028 0.000 1.168 133 N CA 0.074 53.156 53.050 0.054 0.000 1.055 133 N CB -0.026 38.476 38.487 0.025 0.000 1.393 133 N HN 0.543 nan 8.380 nan 0.000 0.514 134 I N 1.201 121.791 120.570 0.034 0.000 2.286 134 I HA -0.271 3.899 4.170 0.000 0.000 0.248 134 I C 1.863 177.934 176.117 -0.077 0.000 1.115 134 I CA 0.566 61.852 61.300 -0.024 0.000 1.392 134 I CB -0.069 37.917 38.000 -0.022 0.000 1.065 134 I HN 0.445 nan 8.210 nan 0.000 0.418 135 N N 1.080 119.750 118.700 -0.050 0.000 2.069 135 N HA -0.243 4.497 4.740 0.000 0.000 0.191 135 N C 1.859 177.332 175.510 -0.061 0.000 1.031 135 N CA 1.349 54.361 53.050 -0.063 0.000 0.852 135 N CB -0.277 38.198 38.487 -0.021 0.000 1.018 135 N HN 0.388 nan 8.380 nan 0.000 0.423 136 K N 0.749 121.128 120.400 -0.035 0.000 2.097 136 K HA -0.083 4.237 4.320 0.000 0.000 0.206 136 K C 2.009 178.581 176.600 -0.047 0.000 1.049 136 K CA 1.387 57.656 56.287 -0.029 0.000 0.933 136 K CB -0.315 32.179 32.500 -0.010 0.000 0.717 136 K HN 0.119 nan 8.250 nan 0.000 0.442 137 G N 1.506 110.271 108.800 -0.058 0.000 2.440 137 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 137 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 137 G C 1.491 176.307 174.900 -0.140 0.000 1.154 137 G CA 0.792 45.844 45.100 -0.079 0.000 0.767 137 G HN 0.231 nan 8.290 nan 0.000 0.552 138 L N -0.175 120.935 121.223 -0.189 0.000 2.109 138 L HA -0.067 4.273 4.340 0.000 0.000 0.207 138 L C 3.154 179.925 176.870 -0.164 0.000 1.086 138 L CA 1.003 55.685 54.840 -0.263 0.000 0.760 138 L CB -0.442 41.347 42.059 -0.450 0.000 0.910 138 L HN 0.266 nan 8.230 nan 0.000 0.437 139 Q N -0.472 119.267 119.800 -0.102 0.000 2.020 139 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 139 Q C 2.444 178.410 176.000 -0.056 0.000 0.982 139 Q CA 1.923 57.694 55.803 -0.053 0.000 0.838 139 Q CB -0.236 28.486 28.738 -0.026 0.000 0.899 139 Q HN 0.381 nan 8.270 nan 0.000 0.423 140 S N 0.867 116.532 115.700 -0.058 0.000 2.359 140 S HA -0.230 4.240 4.470 0.000 0.000 0.224 140 S C 2.114 176.663 174.600 -0.085 0.000 1.035 140 S CA 1.126 59.300 58.200 -0.044 0.000 1.018 140 S CB -0.497 62.689 63.200 -0.024 0.000 0.876 140 S HN 0.527 nan 8.310 nan 0.000 0.448 141 A N 1.688 124.408 122.820 -0.167 0.000 1.892 141 A HA -0.196 4.124 4.320 0.000 0.000 0.218 141 A C 2.112 179.459 177.584 -0.395 0.000 1.188 141 A CA 1.937 53.765 52.037 -0.348 0.000 0.631 141 A CB -0.629 18.093 19.000 -0.465 0.000 0.822 141 A HN 0.451 nan 8.150 nan 0.000 0.447 142 R N -1.085 119.277 120.500 -0.230 0.000 2.075 142 R HA -0.193 4.147 4.340 0.000 0.000 0.232 142 R C 2.441 178.753 176.300 0.020 0.000 1.126 142 R CA 1.814 57.857 56.100 -0.095 0.000 0.963 142 R CB -0.251 30.042 30.300 -0.012 0.000 0.858 142 R HN 0.580 nan 8.270 nan 0.000 0.435 143 Q N 0.653 120.457 119.800 0.006 0.000 2.084 143 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 143 Q C 1.961 178.009 176.000 0.080 0.000 0.978 143 Q CA 1.617 57.445 55.803 0.042 0.000 0.844 143 Q CB -0.337 28.415 28.738 0.023 0.000 0.898 143 Q HN 0.376 nan 8.270 nan 0.000 0.426 144 L N -0.570 120.702 121.223 0.081 0.000 2.012 144 L HA -0.131 4.209 4.340 0.000 0.000 0.210 144 L C 1.852 178.908 176.870 0.309 0.000 1.073 144 L CA 1.822 56.758 54.840 0.160 0.000 0.748 144 L CB -0.769 41.380 42.059 0.150 0.000 0.891 144 L HN 0.223 nan 8.230 nan 0.000 0.431 145 F N -0.636 119.323 119.950 0.015 0.000 2.171 145 F HA -0.151 4.376 4.527 0.000 0.000 0.300 145 F C 2.509 178.317 175.800 0.013 0.000 1.090 145 F CA 1.274 59.281 58.000 0.011 0.000 1.293 145 F CB -1.299 37.704 39.000 0.005 0.000 1.013 145 F HN -0.042 nan 8.300 nan 0.000 0.486 146 V N 0.150 120.191 119.914 0.212 0.000 2.358 146 V HA -0.254 3.866 4.120 0.000 0.000 0.246 146 V C 2.159 178.302 176.094 0.081 0.000 1.047 146 V CA 1.662 64.031 62.300 0.115 0.000 1.035 146 V CB -0.643 31.234 31.823 0.090 0.000 0.658 146 V HN 0.258 nan 8.190 nan 0.000 0.452 147 N N 0.374 119.128 118.700 0.089 0.000 2.120 147 N HA -0.102 4.638 4.740 0.000 0.000 0.188 147 N C 1.767 177.306 175.510 0.049 0.000 1.024 147 N CA 1.411 54.498 53.050 0.062 0.000 0.852 147 N CB -0.394 38.131 38.487 0.063 0.000 1.003 147 N HN 0.386 nan 8.380 nan 0.000 0.424 148 L N 0.386 121.643 121.223 0.057 0.000 2.044 148 L HA -0.074 4.267 4.340 0.000 0.000 0.205 148 L C 2.349 179.220 176.870 0.002 0.000 1.075 148 L CA 1.504 56.361 54.840 0.029 0.000 0.747 148 L CB -0.957 41.114 42.059 0.020 0.000 0.903 148 L HN 0.292 nan 8.230 nan 0.000 0.435 149 T N -3.696 110.853 114.554 -0.008 0.000 2.995 149 T HA -0.144 4.206 4.350 0.000 0.000 0.269 149 T C 1.529 176.229 174.700 -0.001 0.000 1.091 149 T CA 1.256 63.344 62.100 -0.020 0.000 1.128 149 T CB -0.531 68.318 68.868 -0.030 0.000 0.891 149 T HN 0.179 nan 8.240 nan 0.000 0.492 150 N N 1.901 120.609 118.700 0.013 0.000 2.453 150 N HA 0.002 4.742 4.740 0.000 0.000 0.183 150 N C 1.429 176.942 175.510 0.006 0.000 1.041 150 N CA 0.760 53.818 53.050 0.013 0.000 0.900 150 N CB -0.622 37.877 38.487 0.021 0.000 0.961 150 N HN 0.818 nan 8.380 nan 0.000 0.443 151 I N -4.581 115.990 120.570 0.001 0.000 3.861 151 I HA 0.484 4.654 4.170 0.000 0.000 0.329 151 I C 1.016 177.128 176.117 -0.010 0.000 1.321 151 I CA 0.107 61.404 61.300 -0.006 0.000 1.126 151 I CB -0.140 37.853 38.000 -0.011 0.000 1.018 151 I HN 0.020 nan 8.210 nan 0.000 0.407 152 G N 1.918 110.713 108.800 -0.008 0.000 2.143 152 G HA2 -0.277 3.683 3.960 0.000 0.000 0.249 152 G HA3 -0.277 3.683 3.960 0.000 0.000 0.249 152 G C -0.279 174.613 174.900 -0.014 0.000 0.981 152 G CA 0.273 45.367 45.100 -0.010 0.000 0.665 152 G HN 0.435 nan 8.290 nan 0.000 0.528 153 L N 1.739 122.952 121.223 -0.016 0.000 2.262 153 L HA 0.711 5.051 4.340 0.000 0.000 0.288 153 L C -2.082 174.769 176.870 -0.032 0.000 1.035 153 L CA -2.606 52.223 54.840 -0.017 0.000 0.820 153 L CB 1.081 43.135 42.059 -0.009 0.000 1.204 153 L HN -0.118 nan 8.230 nan 0.000 0.424 154 P HA 0.246 nan 4.420 nan 0.000 0.269 154 P C -0.824 176.428 177.300 -0.079 0.000 1.209 154 P CA 0.002 63.067 63.100 -0.059 0.000 0.776 154 P CB 0.567 32.244 31.700 -0.038 0.000 0.876 155 I N -1.295 119.179 120.570 -0.159 0.000 2.846 155 I HA 0.931 5.102 4.170 0.000 0.000 0.307 155 I C -0.151 175.857 176.117 -0.182 0.000 1.053 155 I CA -1.037 60.140 61.300 -0.206 0.000 1.050 155 I CB 2.493 40.230 38.000 -0.437 0.000 1.239 155 I HN 0.343 nan 8.210 nan 0.000 0.439 156 G N 1.196 109.967 108.800 -0.048 0.000 2.642 156 G HA2 0.644 4.604 3.960 0.000 0.000 0.293 156 G HA3 0.644 4.604 3.960 0.000 0.000 0.293 156 G C -1.739 173.151 174.900 -0.016 0.000 1.341 156 G CA -0.634 44.506 45.100 0.067 0.000 0.916 156 G HN 0.767 nan 8.290 nan 0.000 0.474 157 S N -1.091 114.441 115.700 -0.279 0.000 2.570 157 S HA 0.452 4.922 4.470 0.000 0.000 0.270 157 S C -1.117 172.956 174.600 -0.879 0.000 1.149 157 S CA -0.647 57.171 58.200 -0.636 0.000 0.837 157 S CB 1.851 64.961 63.200 -0.150 0.000 1.124 157 S HN 0.752 nan 8.310 nan 0.000 0.465 158 E N 2.758 122.226 120.200 -1.221 0.000 2.324 158 E HA 0.139 4.489 4.350 0.000 0.000 0.271 158 E C -0.350 176.072 176.600 -0.297 0.000 1.028 158 E CA -0.252 55.801 56.400 -0.578 0.000 0.890 158 E CB 0.403 29.925 29.700 -0.296 0.000 1.004 158 E HN 0.503 nan 8.360 nan 0.000 0.431 159 M N 6.792 126.267 119.600 -0.209 0.000 2.974 159 M HA 0.047 4.527 4.480 0.000 0.000 0.301 159 M C 0.406 176.710 176.300 0.008 0.000 1.409 159 M CA 0.018 55.269 55.300 -0.081 0.000 1.515 159 M CB -0.002 32.560 32.600 -0.062 0.000 1.163 159 M HN 0.646 nan 8.290 nan 0.000 0.520 160 L N 1.402 122.626 121.223 0.001 0.000 2.130 160 L HA 0.251 4.591 4.340 0.000 0.000 0.200 160 L C 0.789 177.745 176.870 0.143 0.000 1.075 160 L CA 1.540 56.430 54.840 0.084 0.000 0.768 160 L CB -0.081 41.978 42.059 0.001 0.000 0.933 160 L HN 0.416 nan 8.230 nan 0.000 0.451 161 D N -0.491 119.927 120.400 0.029 0.000 2.389 161 D HA 0.025 4.666 4.640 0.000 0.000 0.247 161 D C 0.808 177.084 176.300 -0.041 0.000 1.128 161 D CA 0.744 54.742 54.000 -0.003 0.000 0.884 161 D CB 1.651 42.439 40.800 -0.020 0.000 1.194 161 D HN 0.414 nan 8.370 nan 0.000 0.441 162 T N 0.965 115.465 114.554 -0.091 0.000 3.100 162 T HA 0.107 4.458 4.350 0.000 0.000 0.253 162 T C 1.956 176.645 174.700 -0.019 0.000 1.118 162 T CA 0.135 62.162 62.100 -0.122 0.000 1.058 162 T CB 0.113 68.858 68.868 -0.205 0.000 0.953 162 T HN 0.411 nan 8.240 nan 0.000 0.515 163 I N 1.886 122.470 120.570 0.023 0.000 2.810 163 I HA -0.020 4.150 4.170 0.000 0.000 0.262 163 I C 2.813 179.036 176.117 0.177 0.000 1.131 163 I CA 0.807 62.162 61.300 0.092 0.000 1.453 163 I CB -0.127 37.935 38.000 0.103 0.000 1.161 163 I HN 0.327 nan 8.210 nan 0.000 0.444 164 S N 1.603 117.387 115.700 0.141 0.000 2.419 164 S HA -0.061 4.409 4.470 0.000 0.000 0.235 164 S C -0.512 174.224 174.600 0.226 0.000 1.019 164 S CA 0.842 59.153 58.200 0.184 0.000 0.982 164 S CB -1.735 61.463 63.200 -0.003 0.000 0.789 164 S HN 0.215 nan 8.310 nan 0.000 0.490 165 P HA -0.058 nan 4.420 nan 0.000 0.219 165 P C 1.617 179.008 177.300 0.153 0.000 1.146 165 P CA 1.006 64.201 63.100 0.158 0.000 0.808 165 P CB -0.154 31.625 31.700 0.132 0.000 0.779 166 Q N -1.559 118.305 119.800 0.106 0.000 2.181 166 Q HA -0.177 4.163 4.340 0.000 0.000 0.205 166 Q C 1.710 177.670 176.000 -0.068 0.000 0.980 166 Q CA 1.555 57.347 55.803 -0.018 0.000 0.862 166 Q CB -0.799 27.850 28.738 -0.149 0.000 0.905 166 Q HN 0.473 nan 8.270 nan 0.000 0.429 167 Y N -0.738 119.571 120.300 0.016 0.000 2.561 167 Y HA -0.017 4.533 4.550 0.000 0.000 0.291 167 Y C 1.809 177.718 175.900 0.016 0.000 1.141 167 Y CA 0.665 58.764 58.100 -0.001 0.000 1.303 167 Y CB 0.322 38.760 38.460 -0.038 0.000 1.015 167 Y HN 0.006 nan 8.280 nan 0.000 0.547 168 L N -2.834 118.505 121.223 0.194 0.000 3.467 168 L HA 0.329 4.669 4.340 0.000 0.000 0.315 168 L C 1.972 178.989 176.870 0.244 0.000 1.184 168 L CA 0.441 55.407 54.840 0.211 0.000 1.124 168 L CB -0.082 42.065 42.059 0.147 0.000 1.585 168 L HN -0.051 nan 8.230 nan 0.000 0.617 169 A N 0.948 123.897 122.820 0.215 0.000 2.066 169 A HA -0.166 4.154 4.320 0.000 0.000 0.218 169 A C 1.840 179.555 177.584 0.220 0.000 1.157 169 A CA 1.570 53.775 52.037 0.280 0.000 0.670 169 A CB -0.364 18.821 19.000 0.308 0.000 0.804 169 A HN 0.553 nan 8.150 nan 0.000 0.453 170 D N 0.402 120.898 120.400 0.159 0.000 2.309 170 D HA -0.141 4.499 4.640 0.000 0.000 0.212 170 D C 1.338 177.694 176.300 0.092 0.000 0.968 170 D CA 0.914 54.987 54.000 0.121 0.000 0.882 170 D CB -0.391 40.464 40.800 0.093 0.000 0.918 170 D HN 0.506 nan 8.370 nan 0.000 0.503 171 L N 0.077 121.356 121.223 0.093 0.000 2.640 171 L HA 0.203 4.543 4.340 0.000 0.000 0.230 171 L C 0.335 177.125 176.870 -0.134 0.000 1.123 171 L CA -0.214 54.641 54.840 0.026 0.000 0.900 171 L CB 0.961 43.099 42.059 0.132 0.000 1.146 171 L HN -0.191 nan 8.230 nan 0.000 0.484 172 V N -0.545 119.251 119.914 -0.196 0.000 2.427 172 V HA 0.203 4.323 4.120 0.000 0.000 0.286 172 V C 0.812 176.591 176.094 -0.524 0.000 1.034 172 V CA 0.112 62.111 62.300 -0.501 0.000 0.893 172 V CB 1.803 33.163 31.823 -0.773 0.000 0.982 172 V HN 0.111 nan 8.190 nan 0.000 0.452 173 S N 3.641 119.105 115.700 -0.392 0.000 2.512 173 S HA 0.319 4.789 4.470 0.000 0.000 0.216 173 S C -0.229 174.363 174.600 -0.013 0.000 1.006 173 S CA 0.070 58.185 58.200 -0.141 0.000 0.915 173 S CB 0.242 63.422 63.200 -0.035 0.000 0.824 173 S HN 0.631 nan 8.310 nan 0.000 0.497 174 F N 0.945 120.686 119.950 -0.347 0.000 2.604 174 F HA 0.659 5.186 4.527 0.000 0.000 0.316 174 F C -0.570 175.109 175.800 -0.203 0.000 1.136 174 F CA -0.710 57.235 58.000 -0.091 0.000 0.989 174 F CB 0.842 39.860 39.000 0.029 0.000 1.258 174 F HN -0.044 nan 8.300 nan 0.000 0.451 175 G N 3.131 111.477 108.800 -0.757 0.000 2.452 175 G HA2 0.716 4.676 3.960 0.000 0.000 0.324 175 G HA3 0.716 4.676 3.960 0.000 0.000 0.324 175 G C -1.677 172.436 174.900 -1.312 0.000 1.214 175 G CA -0.618 43.984 45.100 -0.831 0.000 0.947 175 G HN 0.998 nan 8.290 nan 0.000 0.478 176 A N 1.960 124.239 122.820 -0.901 0.000 2.312 176 A HA 0.730 5.050 4.320 0.000 0.000 0.326 176 A C -0.275 177.078 177.584 -0.387 0.000 1.172 176 A CA -0.614 51.113 52.037 -0.517 0.000 0.821 176 A CB 0.768 19.738 19.000 -0.049 0.000 1.166 176 A HN 0.545 nan 8.150 nan 0.000 0.493 177 I N 2.671 122.996 120.570 -0.410 0.000 2.321 177 I HA 0.306 4.476 4.170 0.000 0.000 0.291 177 I C 1.137 177.182 176.117 -0.121 0.000 0.998 177 I CA -0.033 61.103 61.300 -0.274 0.000 1.227 177 I CB 0.546 38.328 38.000 -0.363 0.000 1.368 177 I HN 0.766 nan 8.210 nan 0.000 0.466 178 G N 3.889 112.627 108.800 -0.104 0.000 2.636 178 G HA2 0.308 4.268 3.960 0.000 0.000 0.246 178 G HA3 0.308 4.268 3.960 0.000 0.000 0.246 178 G C 1.003 175.875 174.900 -0.046 0.000 1.216 178 G CA 0.173 45.233 45.100 -0.066 0.000 0.854 178 G HN 0.777 nan 8.290 nan 0.000 0.572 179 A N 0.506 123.305 122.820 -0.036 0.000 1.978 179 A HA -0.112 4.208 4.320 0.000 0.000 0.220 179 A C 2.361 179.929 177.584 -0.027 0.000 1.170 179 A CA 1.532 53.562 52.037 -0.012 0.000 0.636 179 A CB -0.231 18.764 19.000 -0.010 0.000 0.810 179 A HN 0.652 nan 8.150 nan 0.000 0.448 180 R N -0.913 119.554 120.500 -0.053 0.000 2.299 180 R HA 0.017 4.357 4.340 0.000 0.000 0.197 180 R C 1.034 177.268 176.300 -0.110 0.000 0.971 180 R CA 1.262 57.325 56.100 -0.062 0.000 1.030 180 R CB 0.013 30.279 30.300 -0.058 0.000 0.932 180 R HN 0.679 nan 8.270 nan 0.000 0.477 181 T N -5.193 109.266 114.554 -0.158 0.000 3.058 181 T HA 0.112 4.462 4.350 0.000 0.000 0.278 181 T C 1.408 176.027 174.700 -0.135 0.000 0.974 181 T CA -0.231 61.694 62.100 -0.293 0.000 0.893 181 T CB 0.675 69.083 68.868 -0.767 0.000 1.138 181 T HN -0.183 nan 8.240 nan 0.000 0.529 182 T N 2.528 117.077 114.554 -0.007 0.000 2.833 182 T HA -0.047 4.303 4.350 0.000 0.000 0.269 182 T C 1.659 176.361 174.700 0.004 0.000 1.054 182 T CA 1.370 63.543 62.100 0.122 0.000 1.135 182 T CB -0.209 68.739 68.868 0.133 0.000 0.869 182 T HN 0.528 nan 8.240 nan 0.000 0.466 183 E N 0.798 120.981 120.200 -0.028 0.000 2.371 183 E HA 0.057 4.407 4.350 0.000 0.000 0.194 183 E C 0.843 177.424 176.600 -0.032 0.000 1.012 183 E CA -0.167 56.206 56.400 -0.045 0.000 0.860 183 E CB 0.164 29.843 29.700 -0.035 0.000 0.811 183 E HN 0.204 nan 8.360 nan 0.000 0.502 184 S N 0.843 116.539 115.700 -0.006 0.000 2.498 184 S HA -0.049 4.421 4.470 0.000 0.000 0.281 184 S C 0.916 175.537 174.600 0.034 0.000 1.265 184 S CA -0.177 58.048 58.200 0.041 0.000 1.071 184 S CB 1.223 64.501 63.200 0.129 0.000 0.894 184 S HN 0.201 nan 8.310 nan 0.000 0.491 185 Q N 4.073 123.863 119.800 -0.016 0.000 2.170 185 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 185 Q C 1.608 177.521 176.000 -0.144 0.000 0.976 185 Q CA 1.507 57.263 55.803 -0.077 0.000 0.858 185 Q CB -0.146 28.554 28.738 -0.062 0.000 0.907 185 Q HN 0.919 nan 8.270 nan 0.000 0.433 186 L N -0.748 120.410 121.223 -0.108 0.000 2.141 186 L HA -0.184 4.156 4.340 0.000 0.000 0.209 186 L C 1.833 178.486 176.870 -0.362 0.000 1.094 186 L CA 1.246 55.929 54.840 -0.263 0.000 0.763 186 L CB -0.436 41.491 42.059 -0.221 0.000 0.908 186 L HN 0.360 nan 8.230 nan 0.000 0.437 187 H N -0.684 118.298 119.070 -0.148 0.000 2.448 187 H HA 0.019 4.575 4.556 0.000 0.000 0.292 187 H C 2.368 177.675 175.328 -0.035 0.000 1.035 187 H CA 0.745 56.741 56.048 -0.087 0.000 1.349 187 H CB 0.147 29.904 29.762 -0.008 0.000 1.425 187 H HN 0.108 nan 8.280 nan 0.000 0.539 188 R N 0.544 121.070 120.500 0.044 0.000 2.092 188 R HA -0.091 4.249 4.340 0.000 0.000 0.231 188 R C 1.965 178.123 176.300 -0.236 0.000 1.119 188 R CA 1.337 57.439 56.100 0.003 0.000 0.970 188 R CB -0.006 30.216 30.300 -0.131 0.000 0.864 188 R HN 0.446 nan 8.270 nan 0.000 0.440 189 E N 0.586 120.482 120.200 -0.508 0.000 2.058 189 E HA -0.229 4.122 4.350 0.000 0.000 0.194 189 E C 1.904 178.195 176.600 -0.514 0.000 0.997 189 E CA 1.226 57.181 56.400 -0.742 0.000 0.801 189 E CB -0.156 28.896 29.700 -1.080 0.000 0.746 189 E HN 0.100 nan 8.360 nan 0.000 0.450 190 L N 1.037 121.959 121.223 -0.502 0.000 2.013 190 L HA -0.225 4.115 4.340 0.000 0.000 0.212 190 L C 2.211 179.004 176.870 -0.129 0.000 1.073 190 L CA 2.283 56.956 54.840 -0.277 0.000 0.753 190 L CB -0.639 41.249 42.059 -0.284 0.000 0.890 190 L HN 0.082 nan 8.230 nan 0.000 0.432 191 A N -0.990 121.773 122.820 -0.096 0.000 1.972 191 A HA -0.208 4.112 4.320 0.000 0.000 0.219 191 A C 2.429 179.994 177.584 -0.031 0.000 1.169 191 A CA 1.882 53.871 52.037 -0.080 0.000 0.635 191 A CB -1.118 17.887 19.000 0.007 0.000 0.810 191 A HN 0.704 nan 8.150 nan 0.000 0.446 192 S N -1.131 114.595 115.700 0.045 0.000 2.474 192 S HA 0.114 4.585 4.470 0.000 0.000 0.235 192 S C 1.496 176.142 174.600 0.075 0.000 0.997 192 S CA 1.134 59.406 58.200 0.121 0.000 0.949 192 S CB -0.390 62.999 63.200 0.314 0.000 0.766 192 S HN 0.717 nan 8.310 nan 0.000 0.517 193 G N 0.419 109.248 108.800 0.048 0.000 3.324 193 G HA2 0.452 4.412 3.960 0.000 0.000 0.251 193 G HA3 0.452 4.412 3.960 0.000 0.000 0.251 193 G C 0.081 174.923 174.900 -0.097 0.000 1.072 193 G CA -0.527 44.584 45.100 0.018 0.000 0.787 193 G HN 0.421 nan 8.290 nan 0.000 0.537 194 L N 1.745 122.836 121.223 -0.221 0.000 2.349 194 L HA 0.238 4.578 4.340 0.000 0.000 0.275 194 L C 0.751 177.286 176.870 -0.557 0.000 1.115 194 L CA -0.470 54.055 54.840 -0.524 0.000 0.820 194 L CB 1.675 43.193 42.059 -0.902 0.000 1.135 194 L HN 0.033 nan 8.230 nan 0.000 0.445 195 S N 2.772 118.160 115.700 -0.520 0.000 2.768 195 S HA 0.327 4.797 4.470 0.000 0.000 0.246 195 S C -0.343 174.232 174.600 -0.042 0.000 1.006 195 S CA -0.492 57.599 58.200 -0.182 0.000 1.075 195 S CB -0.973 62.234 63.200 0.012 0.000 0.786 195 S HN 0.462 nan 8.310 nan 0.000 0.468 196 F N -2.677 117.321 119.950 0.081 0.000 2.686 196 F HA 0.749 5.276 4.527 0.000 0.000 0.311 196 F C -3.513 172.369 175.800 0.137 0.000 1.128 196 F CA -3.366 54.695 58.000 0.102 0.000 0.946 196 F CB -0.130 38.905 39.000 0.060 0.000 1.336 196 F HN -0.285 nan 8.300 nan 0.000 0.457 197 P HA 0.295 nan 4.420 nan 0.000 0.269 197 P C -1.079 176.443 177.300 0.370 0.000 1.215 197 P CA -0.193 63.180 63.100 0.455 0.000 0.780 197 P CB 1.059 33.090 31.700 0.551 0.000 0.898 198 V N 2.246 122.251 119.914 0.152 0.000 2.577 198 V HA 0.576 4.696 4.120 0.000 0.000 0.303 198 V C 0.428 176.149 176.094 -0.622 0.000 1.042 198 V CA -0.532 61.602 62.300 -0.277 0.000 0.872 198 V CB 1.990 33.591 31.823 -0.371 0.000 0.998 198 V HN 0.699 nan 8.190 nan 0.000 0.423 199 G N 3.445 111.783 108.800 -0.769 0.000 2.319 199 G HA2 0.610 4.570 3.960 0.000 0.000 0.308 199 G HA3 0.610 4.570 3.960 0.000 0.000 0.308 199 G C -1.079 173.496 174.900 -0.542 0.000 1.117 199 G CA -0.238 44.280 45.100 -0.970 0.000 0.903 199 G HN 0.401 nan 8.290 nan 0.000 0.436 200 F N 1.834 121.628 119.950 -0.259 0.000 2.391 200 F HA 0.354 4.881 4.527 0.000 0.000 0.359 200 F C 1.058 176.827 175.800 -0.051 0.000 1.122 200 F CA -0.464 57.465 58.000 -0.117 0.000 1.120 200 F CB 1.705 40.656 39.000 -0.082 0.000 1.142 200 F HN 0.217 nan 8.300 nan 0.000 0.483 201 K N 3.879 124.352 120.400 0.122 0.000 2.295 201 K HA 0.098 4.418 4.320 0.000 0.000 0.270 201 K C 0.504 177.168 176.600 0.107 0.000 1.011 201 K CA -0.527 55.823 56.287 0.104 0.000 0.953 201 K CB 0.485 33.019 32.500 0.056 0.000 0.956 201 K HN 0.711 nan 8.250 nan 0.000 0.477 202 N N 0.413 119.171 118.700 0.097 0.000 2.297 202 N HA -0.018 4.722 4.740 0.000 0.000 0.232 202 N C 0.263 175.804 175.510 0.053 0.000 1.311 202 N CA -0.441 52.653 53.050 0.074 0.000 0.897 202 N CB 0.313 38.845 38.487 0.074 0.000 1.137 202 N HN 0.512 nan 8.380 nan 0.000 0.449 203 G N -1.303 107.519 108.800 0.037 0.000 2.606 203 G HA2 0.148 4.108 3.960 0.000 0.000 0.252 203 G HA3 0.148 4.108 3.960 0.000 0.000 0.252 203 G C 1.210 176.126 174.900 0.027 0.000 1.206 203 G CA -0.055 45.059 45.100 0.023 0.000 0.861 203 G HN 0.723 nan 8.290 nan 0.000 0.561 204 T N -1.727 112.838 114.554 0.019 0.000 3.051 204 T HA -0.130 4.220 4.350 0.000 0.000 0.269 204 T C 1.485 176.202 174.700 0.029 0.000 1.127 204 T CA 1.430 63.545 62.100 0.026 0.000 1.107 204 T CB -0.072 68.808 68.868 0.020 0.000 0.898 204 T HN 0.593 nan 8.240 nan 0.000 0.517 205 D N 1.355 121.768 120.400 0.023 0.000 2.349 205 D HA 0.141 4.781 4.640 0.000 0.000 0.224 205 D C 1.636 177.951 176.300 0.025 0.000 1.029 205 D CA 0.622 54.635 54.000 0.021 0.000 0.879 205 D CB -0.833 39.976 40.800 0.014 0.000 0.906 205 D HN 0.581 nan 8.370 nan 0.000 0.528 206 G N 0.250 109.070 108.800 0.033 0.000 2.141 206 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 206 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 206 G C 0.379 175.299 174.900 0.033 0.000 0.982 206 G CA 0.586 45.709 45.100 0.039 0.000 0.662 206 G HN 0.814 nan 8.290 nan 0.000 0.527 207 T N -1.510 113.061 114.554 0.028 0.000 2.925 207 T HA 0.694 5.044 4.350 0.000 0.000 0.285 207 T C 1.506 176.223 174.700 0.029 0.000 1.021 207 T CA -0.336 61.778 62.100 0.024 0.000 1.042 207 T CB 1.817 70.694 68.868 0.015 0.000 1.037 207 T HN 0.953 nan 8.240 nan 0.000 0.481 208 L N -0.447 120.794 121.223 0.030 0.000 2.616 208 L HA 0.391 4.731 4.340 0.000 0.000 0.229 208 L C 1.463 178.346 176.870 0.022 0.000 1.110 208 L CA -0.318 54.544 54.840 0.037 0.000 0.884 208 L CB -0.794 41.297 42.059 0.052 0.000 1.115 208 L HN 0.409 nan 8.230 nan 0.000 0.481 209 N N 2.256 120.963 118.700 0.011 0.000 2.094 209 N HA -0.197 4.543 4.740 0.000 0.000 0.191 209 N C 2.039 177.537 175.510 -0.019 0.000 1.023 209 N CA 1.981 55.031 53.050 -0.001 0.000 0.857 209 N CB -0.938 37.548 38.487 -0.003 0.000 1.013 209 N HN 0.504 nan 8.380 nan 0.000 0.426 210 V N -2.033 117.868 119.914 -0.021 0.000 2.515 210 V HA 0.021 4.141 4.120 0.000 0.000 0.250 210 V C 2.076 178.122 176.094 -0.080 0.000 1.058 210 V CA 1.626 63.898 62.300 -0.047 0.000 1.064 210 V CB -1.145 30.658 31.823 -0.034 0.000 0.675 210 V HN 0.294 nan 8.190 nan 0.000 0.461 211 A N 0.352 123.151 122.820 -0.034 0.000 1.898 211 A HA 0.025 4.345 4.320 0.000 0.000 0.214 211 A C 2.342 179.880 177.584 -0.077 0.000 1.183 211 A CA 1.704 53.722 52.037 -0.032 0.000 0.622 211 A CB -0.703 18.345 19.000 0.080 0.000 0.824 211 A HN 0.409 nan 8.150 nan 0.000 0.444 212 V N 0.965 120.864 119.914 -0.025 0.000 2.343 212 V HA -0.260 3.860 4.120 0.000 0.000 0.247 212 V C 2.131 178.186 176.094 -0.064 0.000 1.051 212 V CA 2.345 64.638 62.300 -0.013 0.000 1.036 212 V CB -0.806 31.024 31.823 0.012 0.000 0.654 212 V HN 0.502 nan 8.190 nan 0.000 0.451 213 D N 0.387 120.734 120.400 -0.088 0.000 2.144 213 D HA -0.122 4.518 4.640 0.000 0.000 0.199 213 D C 2.243 178.421 176.300 -0.203 0.000 0.984 213 D CA 1.612 55.549 54.000 -0.105 0.000 0.834 213 D CB -0.354 40.390 40.800 -0.093 0.000 0.955 213 D HN 0.448 nan 8.370 nan 0.000 0.465 214 A N 0.631 123.226 122.820 -0.375 0.000 1.883 214 A HA -0.213 4.107 4.320 0.000 0.000 0.217 214 A C 2.577 179.690 177.584 -0.785 0.000 1.186 214 A CA 1.507 53.064 52.037 -0.801 0.000 0.624 214 A CB -1.043 17.078 19.000 -1.465 0.000 0.822 214 A HN 0.358 nan 8.150 nan 0.000 0.444 215 C N -0.834 118.187 119.300 -0.465 0.000 2.413 215 C HA -0.114 4.346 4.460 0.000 0.000 0.277 215 C C 2.930 177.927 174.990 0.012 0.000 1.265 215 C CA 1.140 60.117 59.018 -0.068 0.000 1.752 215 C CB -1.156 26.635 27.740 0.086 0.000 1.998 215 C HN 0.598 nan 8.230 nan 0.000 0.489 216 Q N 0.762 120.559 119.800 -0.005 0.000 2.046 216 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 216 Q C 2.596 178.721 176.000 0.208 0.000 0.975 216 Q CA 1.951 57.812 55.803 0.097 0.000 0.836 216 Q CB -0.863 27.919 28.738 0.074 0.000 0.896 216 Q HN 0.715 nan 8.270 nan 0.000 0.428 217 A N 1.232 124.100 122.820 0.079 0.000 1.883 217 A HA -0.120 4.200 4.320 0.000 0.000 0.217 217 A C 2.268 180.048 177.584 0.327 0.000 1.186 217 A CA 2.124 54.246 52.037 0.142 0.000 0.624 217 A CB -0.702 18.289 19.000 -0.015 0.000 0.822 217 A HN 0.373 nan 8.150 nan 0.000 0.444 218 A N -0.703 122.221 122.820 0.173 0.000 2.119 218 A HA 0.361 4.681 4.320 0.000 0.000 0.217 218 A C 2.220 179.949 177.584 0.243 0.000 1.153 218 A CA 1.394 53.576 52.037 0.240 0.000 0.692 218 A CB -0.660 18.541 19.000 0.335 0.000 0.799 218 A HN 1.015 nan 8.150 nan 0.000 0.458 219 A N -0.777 122.166 122.820 0.205 0.000 2.168 219 A HA 0.108 4.428 4.320 0.000 0.000 0.215 219 A C 0.799 178.370 177.584 -0.023 0.000 1.152 219 A CA 0.500 52.578 52.037 0.068 0.000 0.716 219 A CB -0.446 18.552 19.000 -0.003 0.000 0.794 219 A HN 0.617 nan 8.150 nan 0.000 0.465 220 H N -0.041 119.065 119.070 0.061 0.000 2.488 220 H HA 0.438 4.994 4.556 0.000 0.000 0.347 220 H C 0.769 176.051 175.328 -0.076 0.000 1.174 220 H CA 0.170 56.186 56.048 -0.053 0.000 1.307 220 H CB 0.933 30.592 29.762 -0.171 0.000 1.517 220 H HN 0.259 nan 8.280 nan 0.000 0.554 221 S N 1.695 117.393 115.700 -0.004 0.000 2.562 221 S HA 0.145 4.615 4.470 0.000 0.000 0.281 221 S C -0.285 174.207 174.600 -0.179 0.000 1.333 221 S CA -0.491 57.686 58.200 -0.038 0.000 1.052 221 S CB 0.345 63.509 63.200 -0.059 0.000 0.884 221 S HN 0.585 nan 8.310 nan 0.000 0.506 222 H N 0.671 119.797 119.070 0.093 0.000 2.797 222 H HA 0.455 5.011 4.556 0.000 0.000 0.372 222 H C -0.549 174.787 175.328 0.014 0.000 1.168 222 H CA -0.601 55.573 56.048 0.209 0.000 1.163 222 H CB 1.665 31.644 29.762 0.362 0.000 1.778 222 H HN 0.761 nan 8.280 nan 0.000 0.551 223 H N 1.979 121.194 119.070 0.241 0.000 2.609 223 H HA 0.284 4.840 4.556 0.000 0.000 0.344 223 H C -0.869 174.532 175.328 0.121 0.000 1.040 223 H CA -0.440 55.609 56.048 0.001 0.000 1.216 223 H CB 1.443 31.203 29.762 -0.003 0.000 1.529 223 H HN 0.440 nan 8.280 nan 0.000 0.519 224 F N -0.549 119.465 119.950 0.106 0.000 2.713 224 F HA 0.471 4.998 4.527 0.000 0.000 0.311 224 F C -1.121 174.698 175.800 0.031 0.000 1.141 224 F CA -1.412 56.626 58.000 0.062 0.000 0.939 224 F CB 1.122 40.141 39.000 0.032 0.000 1.325 224 F HN 0.187 nan 8.300 nan 0.000 0.453 225 M N 1.791 121.537 119.600 0.243 0.000 2.185 225 M HA 0.601 5.081 4.480 0.000 0.000 0.357 225 M C 0.201 176.631 176.300 0.217 0.000 1.260 225 M CA 0.182 55.562 55.300 0.133 0.000 1.124 225 M CB 0.913 33.570 32.600 0.096 0.000 1.600 225 M HN 0.974 nan 8.290 nan 0.000 0.467 226 G N 1.694 110.564 108.800 0.116 0.000 2.708 226 G HA2 0.633 4.593 3.960 0.000 0.000 0.289 226 G HA3 0.633 4.593 3.960 0.000 0.000 0.289 226 G C -1.739 173.196 174.900 0.058 0.000 1.416 226 G CA -0.578 44.606 45.100 0.141 0.000 0.829 226 G HN 0.494 nan 8.290 nan 0.000 0.480 227 V N 0.946 120.892 119.914 0.054 0.000 2.472 227 V HA 0.609 4.729 4.120 0.000 0.000 0.290 227 V C 1.004 177.100 176.094 0.003 0.000 1.037 227 V CA -0.144 62.171 62.300 0.026 0.000 0.908 227 V CB 1.250 33.094 31.823 0.035 0.000 0.985 227 V HN 1.125 nan 8.190 nan 0.000 0.454 228 T N 1.818 116.367 114.554 -0.008 0.000 2.849 228 T HA 0.332 4.682 4.350 0.000 0.000 0.276 228 T C 1.015 175.693 174.700 -0.037 0.000 0.971 228 T CA -0.702 61.388 62.100 -0.017 0.000 0.949 228 T CB 0.892 69.757 68.868 -0.005 0.000 1.093 228 T HN 0.481 nan 8.240 nan 0.000 0.545 229 K N -0.226 120.160 120.400 -0.024 0.000 2.280 229 K HA -0.121 4.199 4.320 0.000 0.000 0.202 229 K C 1.397 177.979 176.600 -0.030 0.000 1.047 229 K CA 1.279 57.533 56.287 -0.056 0.000 0.942 229 K CB -0.423 32.086 32.500 0.016 0.000 0.739 229 K HN 0.648 nan 8.250 nan 0.000 0.457 230 H N -0.625 118.394 119.070 -0.085 0.000 2.524 230 H HA 0.124 4.680 4.556 0.000 0.000 0.280 230 H C 1.001 176.296 175.328 -0.055 0.000 1.018 230 H CA 0.587 56.597 56.048 -0.063 0.000 1.165 230 H CB 0.241 29.977 29.762 -0.044 0.000 1.411 230 H HN 0.448 nan 8.280 nan 0.000 0.569 231 G N 0.316 109.108 108.800 -0.014 0.000 2.148 231 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 231 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 231 G C 0.338 175.246 174.900 0.013 0.000 0.981 231 G CA 0.495 45.587 45.100 -0.014 0.000 0.670 231 G HN 0.521 nan 8.290 nan 0.000 0.528 232 V N -2.393 117.534 119.914 0.023 0.000 2.881 232 V HA 0.961 5.081 4.120 0.000 0.000 0.316 232 V C 0.549 176.647 176.094 0.007 0.000 1.070 232 V CA -0.574 61.734 62.300 0.014 0.000 0.976 232 V CB 1.729 33.562 31.823 0.017 0.000 1.038 232 V HN 1.733 nan 8.190 nan 0.000 0.446 233 A N 2.407 125.229 122.820 0.002 0.000 2.401 233 A HA 0.902 5.222 4.320 0.000 0.000 0.259 233 A C 0.372 177.953 177.584 -0.005 0.000 1.103 233 A CA 0.341 52.380 52.037 0.004 0.000 0.789 233 A CB 0.164 19.168 19.000 0.006 0.000 1.035 233 A HN 2.373 nan 8.150 nan 0.000 0.491 234 A N 1.780 124.594 122.820 -0.011 0.000 2.533 234 A HA 0.736 5.056 4.320 0.000 0.000 0.293 234 A C -0.906 176.653 177.584 -0.042 0.000 1.228 234 A CA -0.613 51.408 52.037 -0.027 0.000 0.689 234 A CB 0.486 19.464 19.000 -0.037 0.000 1.303 234 A HN 0.733 nan 8.150 nan 0.000 0.444 235 I N 1.439 121.975 120.570 -0.057 0.000 2.315 235 I HA 0.345 4.515 4.170 0.000 0.000 0.291 235 I C -0.128 175.889 176.117 -0.166 0.000 1.006 235 I CA 0.021 61.270 61.300 -0.085 0.000 1.265 235 I CB 1.741 39.718 38.000 -0.039 0.000 1.387 235 I HN 0.539 nan 8.210 nan 0.000 0.475 236 T N 4.339 118.692 114.554 -0.336 0.000 2.837 236 T HA 0.354 4.704 4.350 0.000 0.000 0.285 236 T C -0.036 174.309 174.700 -0.591 0.000 0.984 236 T CA -0.404 61.401 62.100 -0.492 0.000 1.049 236 T CB 1.086 69.477 68.868 -0.795 0.000 0.947 236 T HN 0.479 nan 8.240 nan 0.000 0.472 237 T N 3.188 117.483 114.554 -0.430 0.000 2.786 237 T HA 0.565 4.915 4.350 0.000 0.000 0.283 237 T C 0.480 174.979 174.700 -0.335 0.000 0.992 237 T CA -0.847 60.949 62.100 -0.506 0.000 0.954 237 T CB 1.143 69.749 68.868 -0.435 0.000 0.934 237 T HN 0.762 nan 8.240 nan 0.000 0.440 238 T N -0.437 113.962 114.554 -0.259 0.000 2.936 238 T HA 0.466 4.817 4.350 0.000 0.000 0.282 238 T C 1.006 175.667 174.700 -0.066 0.000 1.003 238 T CA -0.977 61.076 62.100 -0.079 0.000 1.005 238 T CB 1.597 70.528 68.868 0.105 0.000 1.097 238 T HN 0.601 nan 8.240 nan 0.000 0.532 239 K N -0.179 120.202 120.400 -0.033 0.000 2.367 239 K HA 0.443 4.763 4.320 0.000 0.000 0.194 239 K C 0.781 177.372 176.600 -0.015 0.000 1.027 239 K CA 0.159 56.424 56.287 -0.036 0.000 1.075 239 K CB -0.366 32.108 32.500 -0.043 0.000 0.845 239 K HN 1.253 nan 8.250 nan 0.000 0.529 240 G N 1.307 110.124 108.800 0.029 0.000 2.788 240 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 240 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 240 G C -1.792 173.107 174.900 -0.002 0.000 1.147 240 G CA -0.601 44.525 45.100 0.043 0.000 0.755 240 G HN 0.287 nan 8.290 nan 0.000 0.634 241 N N 0.779 119.491 118.700 0.021 0.000 2.564 241 N HA 0.326 5.066 4.740 0.000 0.000 0.248 241 N C 0.947 176.440 175.510 -0.028 0.000 0.986 241 N CA -0.540 52.500 53.050 -0.017 0.000 0.921 241 N CB 1.347 39.843 38.487 0.016 0.000 1.136 241 N HN 0.640 nan 8.380 nan 0.000 0.509 242 E N 0.952 121.051 120.200 -0.169 0.000 2.511 242 E HA -0.034 4.316 4.350 0.000 0.000 0.196 242 E C -0.250 176.307 176.600 -0.073 0.000 1.066 242 E CA 0.493 56.795 56.400 -0.164 0.000 0.871 242 E CB 0.124 29.681 29.700 -0.238 0.000 0.863 242 E HN 0.663 nan 8.360 nan 0.000 0.520 243 H N -0.903 118.246 119.070 0.133 0.000 2.539 243 H HA 0.225 4.781 4.556 0.000 0.000 0.293 243 H C -0.478 175.031 175.328 0.302 0.000 1.156 243 H CA -0.947 55.224 56.048 0.205 0.000 1.012 243 H CB 0.082 29.953 29.762 0.183 0.000 1.600 243 H HN 0.023 nan 8.280 nan 0.000 0.538 244 C N 1.561 121.079 119.300 0.363 0.000 2.366 244 C HA 0.560 5.020 4.460 0.000 0.000 0.345 244 C C -0.219 175.019 174.990 0.413 0.000 1.209 244 C CA -0.683 58.524 59.018 0.316 0.000 2.050 244 C CB -0.499 27.454 27.740 0.356 0.000 2.359 244 C HN 0.595 nan 8.230 nan 0.000 0.527 245 F N -0.213 119.902 119.950 0.276 0.000 2.645 245 F HA 0.765 5.292 4.527 0.000 0.000 0.310 245 F C -0.986 174.967 175.800 0.255 0.000 1.102 245 F CA -1.285 56.852 58.000 0.229 0.000 0.952 245 F CB 0.288 39.398 39.000 0.183 0.000 1.326 245 F HN 0.240 nan 8.300 nan 0.000 0.456 246 V N 2.908 123.023 119.914 0.336 0.000 2.607 246 V HA 0.401 4.521 4.120 0.000 0.000 0.289 246 V C 0.083 176.351 176.094 0.290 0.000 1.053 246 V CA -0.484 61.960 62.300 0.241 0.000 0.996 246 V CB 1.396 33.336 31.823 0.196 0.000 0.995 246 V HN 0.638 nan 8.190 nan 0.000 0.476 247 I N 5.300 125.996 120.570 0.210 0.000 2.406 247 I HA 0.404 4.575 4.170 0.000 0.000 0.290 247 I C -0.584 175.643 176.117 0.183 0.000 0.999 247 I CA -0.458 60.977 61.300 0.226 0.000 1.124 247 I CB 1.675 39.800 38.000 0.209 0.000 1.289 247 I HN 0.343 nan 8.210 nan 0.000 0.441 248 L N 7.102 128.439 121.223 0.191 0.000 2.257 248 L HA 0.424 4.764 4.340 0.000 0.000 0.290 248 L C 0.447 177.433 176.870 0.193 0.000 1.044 248 L CA -0.411 54.532 54.840 0.173 0.000 0.810 248 L CB 0.584 42.745 42.059 0.170 0.000 1.193 248 L HN 0.685 nan 8.230 nan 0.000 0.425 249 R N 1.446 122.049 120.500 0.170 0.000 2.569 249 R HA 0.477 4.817 4.340 0.000 0.000 0.422 249 R C 0.342 176.746 176.300 0.174 0.000 0.980 249 R CA -0.109 56.105 56.100 0.190 0.000 1.164 249 R CB 0.026 30.426 30.300 0.167 0.000 1.520 249 R HN 0.629 nan 8.270 nan 0.000 0.567 250 G N -0.547 108.342 108.800 0.149 0.000 2.645 250 G HA2 0.218 4.178 3.960 0.000 0.000 0.246 250 G HA3 0.218 4.178 3.960 0.000 0.000 0.246 250 G C 0.252 175.209 174.900 0.096 0.000 1.322 250 G CA -0.020 45.154 45.100 0.123 0.000 0.898 250 G HN 1.258 nan 8.290 nan 0.000 0.573 251 G N -2.433 106.416 108.800 0.082 0.000 2.339 251 G HA2 0.466 4.426 3.960 0.000 0.000 0.275 251 G HA3 0.466 4.426 3.960 0.000 0.000 0.275 251 G C 0.577 175.506 174.900 0.049 0.000 1.323 251 G CA 0.501 45.640 45.100 0.064 0.000 0.927 251 G HN 1.048 nan 8.290 nan 0.000 0.486 252 K N 0.110 120.532 120.400 0.038 0.000 2.044 252 K HA -0.156 4.164 4.320 0.000 0.000 0.210 252 K C 2.340 178.953 176.600 0.022 0.000 1.049 252 K CA 1.748 58.052 56.287 0.028 0.000 0.927 252 K CB -0.115 32.399 32.500 0.022 0.000 0.713 252 K HN 0.407 nan 8.250 nan 0.000 0.443 253 K N 0.483 120.895 120.400 0.019 0.000 2.360 253 K HA -0.095 4.225 4.320 0.000 0.000 0.201 253 K C 0.390 176.994 176.600 0.006 0.000 1.046 253 K CA 0.952 57.246 56.287 0.011 0.000 0.945 253 K CB 0.127 32.632 32.500 0.009 0.000 0.750 253 K HN 0.338 nan 8.250 nan 0.000 0.464 254 G N -0.611 108.197 108.800 0.014 0.000 2.353 254 G HA2 -0.143 3.817 3.960 0.000 0.000 0.424 254 G HA3 -0.143 3.817 3.960 0.000 0.000 0.424 254 G C -0.626 174.281 174.900 0.012 0.000 1.320 254 G CA -0.496 44.607 45.100 0.005 0.000 0.995 254 G HN 0.179 nan 8.290 nan 0.000 0.580 255 T N -1.543 113.007 114.554 -0.007 0.000 2.828 255 T HA 0.514 4.864 4.350 0.000 0.000 0.290 255 T C 0.636 175.274 174.700 -0.103 0.000 1.019 255 T CA 0.439 62.543 62.100 0.006 0.000 1.031 255 T CB 1.367 70.258 68.868 0.038 0.000 1.001 255 T HN 1.759 nan 8.240 nan 0.000 0.531 256 N N -0.412 118.262 118.700 -0.043 0.000 2.598 256 N HA 0.073 4.813 4.740 0.000 0.000 0.295 256 N C -0.209 175.303 175.510 0.002 0.000 1.729 256 N CA -0.827 52.187 53.050 -0.059 0.000 0.877 256 N CB -0.684 37.815 38.487 0.018 0.000 1.405 256 N HN 0.847 nan 8.380 nan 0.000 0.491 257 Y N -1.138 119.187 120.300 0.041 0.000 2.457 257 Y HA 0.382 4.932 4.550 0.000 0.000 0.263 257 Y C -0.037 175.875 175.900 0.020 0.000 1.164 257 Y CA -1.186 56.940 58.100 0.042 0.000 1.274 257 Y CB -0.165 38.309 38.460 0.023 0.000 1.097 257 Y HN 0.029 nan 8.280 nan 0.000 0.523 258 D N 0.770 121.040 120.400 -0.216 0.000 2.387 258 D HA 0.254 4.894 4.640 0.000 0.000 0.251 258 D C 1.156 177.435 176.300 -0.034 0.000 1.141 258 D CA 0.177 54.101 54.000 -0.127 0.000 0.987 258 D CB 1.948 42.594 40.800 -0.257 0.000 1.116 258 D HN 0.187 nan 8.370 nan 0.000 0.491 259 A N 0.894 123.709 122.820 -0.010 0.000 1.933 259 A HA -0.211 4.110 4.320 0.000 0.000 0.218 259 A C 2.084 179.665 177.584 -0.005 0.000 1.175 259 A CA 1.302 53.342 52.037 0.006 0.000 0.628 259 A CB -0.510 18.496 19.000 0.010 0.000 0.814 259 A HN 0.625 nan 8.150 nan 0.000 0.444 260 K N -0.111 120.274 120.400 -0.024 0.000 2.057 260 K HA -0.063 4.257 4.320 0.000 0.000 0.206 260 K C 2.349 178.938 176.600 -0.018 0.000 1.050 260 K CA 1.450 57.724 56.287 -0.021 0.000 0.935 260 K CB -0.209 32.272 32.500 -0.030 0.000 0.715 260 K HN 0.456 nan 8.250 nan 0.000 0.439 261 S N 1.069 116.749 115.700 -0.034 0.000 2.356 261 S HA -0.116 4.354 4.470 0.000 0.000 0.223 261 S C 2.197 176.804 174.600 0.012 0.000 1.032 261 S CA 1.126 59.314 58.200 -0.019 0.000 1.005 261 S CB -0.337 62.837 63.200 -0.044 0.000 0.867 261 S HN 0.023 nan 8.310 nan 0.000 0.449 262 V N 2.319 122.246 119.914 0.021 0.000 2.252 262 V HA -0.298 3.822 4.120 0.000 0.000 0.249 262 V C 2.724 178.840 176.094 0.036 0.000 1.056 262 V CA 1.924 64.250 62.300 0.043 0.000 1.022 262 V CB -1.316 30.539 31.823 0.053 0.000 0.641 262 V HN 0.565 nan 8.190 nan 0.000 0.445 263 A N -0.807 122.027 122.820 0.024 0.000 1.883 263 A HA -0.323 3.997 4.320 0.000 0.000 0.217 263 A C 2.294 179.891 177.584 0.022 0.000 1.186 263 A CA 2.256 54.306 52.037 0.021 0.000 0.624 263 A CB -0.618 18.390 19.000 0.013 0.000 0.822 263 A HN 0.648 nan 8.150 nan 0.000 0.444 264 E N -0.384 119.826 120.200 0.017 0.000 2.077 264 E HA -0.128 4.222 4.350 0.000 0.000 0.193 264 E C 2.185 178.802 176.600 0.027 0.000 0.989 264 E CA 0.966 57.376 56.400 0.018 0.000 0.800 264 E CB -0.243 29.463 29.700 0.010 0.000 0.746 264 E HN 0.564 nan 8.360 nan 0.000 0.452 265 A N 1.325 124.167 122.820 0.036 0.000 1.877 265 A HA -0.223 4.097 4.320 0.000 0.000 0.216 265 A C 2.029 179.644 177.584 0.052 0.000 1.186 265 A CA 1.811 53.878 52.037 0.050 0.000 0.620 265 A CB -0.400 18.640 19.000 0.067 0.000 0.822 265 A HN 0.136 nan 8.150 nan 0.000 0.443 266 K N -0.267 120.162 120.400 0.049 0.000 2.103 266 K HA -0.078 4.242 4.320 0.000 0.000 0.207 266 K C 2.142 178.765 176.600 0.039 0.000 1.048 266 K CA 1.134 57.449 56.287 0.046 0.000 0.930 266 K CB -0.318 32.207 32.500 0.041 0.000 0.716 266 K HN 0.463 nan 8.250 nan 0.000 0.444 267 A N 1.041 123.880 122.820 0.032 0.000 2.015 267 A HA -0.187 4.133 4.320 0.000 0.000 0.219 267 A C 1.830 179.430 177.584 0.027 0.000 1.163 267 A CA 1.211 53.264 52.037 0.026 0.000 0.646 267 A CB -0.232 18.780 19.000 0.021 0.000 0.806 267 A HN 0.312 nan 8.150 nan 0.000 0.448 268 Q N -0.673 119.145 119.800 0.031 0.000 2.389 268 Q HA 0.209 4.549 4.340 0.000 0.000 0.204 268 Q C -0.217 175.805 176.000 0.037 0.000 0.944 268 Q CA -0.090 55.732 55.803 0.031 0.000 0.908 268 Q CB -0.021 28.736 28.738 0.031 0.000 1.002 268 Q HN 0.565 nan 8.270 nan 0.000 0.493 269 L N 2.932 124.183 121.223 0.046 0.000 2.360 269 L HA 0.196 4.536 4.340 0.000 0.000 0.276 269 L C -2.041 174.858 176.870 0.047 0.000 1.121 269 L CA -1.810 53.062 54.840 0.054 0.000 0.845 269 L CB 0.029 42.127 42.059 0.067 0.000 1.143 269 L HN -0.080 nan 8.230 nan 0.000 0.452 270 P HA 0.126 nan 4.420 nan 0.000 0.272 270 P C -0.526 176.799 177.300 0.042 0.000 1.240 270 P CA -0.514 62.610 63.100 0.040 0.000 0.791 270 P CB 0.540 32.265 31.700 0.042 0.000 0.978 271 A N 0.862 123.702 122.820 0.035 0.000 2.531 271 A HA 0.411 4.731 4.320 0.000 0.000 0.236 271 A C 1.438 179.045 177.584 0.037 0.000 1.062 271 A CA 0.807 52.864 52.037 0.033 0.000 0.760 271 A CB -1.416 17.599 19.000 0.025 0.000 0.995 271 A HN 0.898 nan 8.150 nan 0.000 0.501 272 G N 1.093 109.917 108.800 0.041 0.000 2.175 272 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 272 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 272 G C 0.531 175.470 174.900 0.066 0.000 0.982 272 G CA 0.358 45.485 45.100 0.045 0.000 0.641 272 G HN 1.198 nan 8.290 nan 0.000 0.527 273 S N 1.196 116.940 115.700 0.072 0.000 2.579 273 S HA 0.445 4.915 4.470 0.000 0.000 0.275 273 S C 0.680 175.348 174.600 0.112 0.000 1.345 273 S CA -0.387 57.873 58.200 0.099 0.000 1.031 273 S CB 0.738 63.994 63.200 0.095 0.000 0.892 273 S HN 0.476 nan 8.310 nan 0.000 0.529 274 N N 0.566 119.359 118.700 0.156 0.000 2.413 274 N HA 0.343 5.083 4.740 0.000 0.000 0.266 274 N C 0.540 176.125 175.510 0.125 0.000 1.238 274 N CA -0.274 52.866 53.050 0.151 0.000 0.972 274 N CB 0.330 38.953 38.487 0.227 0.000 1.210 274 N HN 0.676 nan 8.380 nan 0.000 0.547 275 G N -0.203 108.628 108.800 0.050 0.000 2.569 275 G HA2 0.381 4.341 3.960 0.000 0.000 0.249 275 G HA3 0.381 4.341 3.960 0.000 0.000 0.249 275 G C 0.067 175.008 174.900 0.068 0.000 1.216 275 G CA -0.393 44.723 45.100 0.027 0.000 0.845 275 G HN 0.355 nan 8.290 nan 0.000 0.568 276 L N 0.389 121.667 121.223 0.092 0.000 2.399 276 L HA 0.485 4.825 4.340 0.000 0.000 0.266 276 L C 0.545 177.498 176.870 0.138 0.000 1.114 276 L CA -0.431 54.509 54.840 0.166 0.000 0.804 276 L CB 1.531 43.673 42.059 0.140 0.000 1.146 276 L HN 0.475 nan 8.230 nan 0.000 0.451 277 M N 2.995 122.746 119.600 0.251 0.000 2.456 277 M HA 0.543 5.024 4.480 0.000 0.000 0.324 277 M C -1.334 175.087 176.300 0.201 0.000 1.124 277 M CA -0.405 55.015 55.300 0.201 0.000 0.959 277 M CB 1.699 34.508 32.600 0.347 0.000 1.692 277 M HN 0.417 nan 8.290 nan 0.000 0.444 278 I N 3.428 124.099 120.570 0.169 0.000 2.355 278 I HA 0.238 4.408 4.170 0.000 0.000 0.288 278 I C -0.704 175.541 176.117 0.214 0.000 0.999 278 I CA -0.727 60.710 61.300 0.228 0.000 1.163 278 I CB 1.413 39.590 38.000 0.295 0.000 1.316 278 I HN 0.604 nan 8.210 nan 0.000 0.454 279 D N 5.830 126.367 120.400 0.229 0.000 2.325 279 D HA 0.045 4.685 4.640 0.000 0.000 0.251 279 D C 0.548 177.042 176.300 0.324 0.000 1.196 279 D CA 0.136 54.265 54.000 0.216 0.000 0.866 279 D CB 0.669 41.616 40.800 0.245 0.000 1.101 279 D HN 0.276 nan 8.370 nan 0.000 0.476 280 Y N 1.714 122.028 120.300 0.023 0.000 2.439 280 Y HA 0.011 4.561 4.550 0.000 0.000 0.292 280 Y C 1.799 177.669 175.900 -0.049 0.000 1.130 280 Y CA 0.055 58.120 58.100 -0.059 0.000 1.254 280 Y CB -0.551 37.857 38.460 -0.086 0.000 1.000 280 Y HN 0.251 nan 8.280 nan 0.000 0.554 281 S N -2.152 113.630 115.700 0.136 0.000 2.590 281 S HA 0.380 4.851 4.470 0.000 0.000 0.282 281 S C -0.146 174.461 174.600 0.012 0.000 1.136 281 S CA 0.165 58.342 58.200 -0.040 0.000 1.030 281 S CB 0.248 63.268 63.200 -0.301 0.000 1.195 281 S HN 0.537 nan 8.310 nan 0.000 0.506 282 H N -0.691 118.428 119.070 0.083 0.000 1.452 282 H HA -0.236 4.320 4.556 0.000 0.000 0.090 282 H C 1.469 176.849 175.328 0.086 0.000 0.910 282 H CA 1.303 57.399 56.048 0.080 0.000 1.901 282 H CB -1.580 28.229 29.762 0.079 0.000 2.257 282 H HN 0.697 nan 8.280 nan 0.000 0.961 283 G N -0.300 108.652 108.800 0.253 0.000 2.462 283 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 283 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 283 G C 1.246 176.247 174.900 0.168 0.000 1.121 283 G CA 1.234 46.434 45.100 0.167 0.000 0.758 283 G HN 0.527 nan 8.290 nan 0.000 0.559 284 N N 0.549 119.370 118.700 0.202 0.000 2.512 284 N HA -0.055 4.685 4.740 0.000 0.000 0.183 284 N C 2.163 177.765 175.510 0.152 0.000 1.073 284 N CA 1.133 54.332 53.050 0.248 0.000 0.911 284 N CB 0.130 38.805 38.487 0.313 0.000 0.964 284 N HN 0.459 nan 8.380 nan 0.000 0.447 285 S N -0.438 115.314 115.700 0.087 0.000 2.557 285 S HA 0.083 4.553 4.470 0.000 0.000 0.223 285 S C 0.473 175.092 174.600 0.033 0.000 0.969 285 S CA -0.418 57.797 58.200 0.026 0.000 0.927 285 S CB -0.095 63.105 63.200 -0.001 0.000 0.806 285 S HN 0.144 nan 8.310 nan 0.000 0.489 286 N N 2.776 121.515 118.700 0.065 0.000 2.714 286 N HA -0.220 4.520 4.740 0.000 0.000 0.253 286 N C -0.042 175.485 175.510 0.028 0.000 1.024 286 N CA 1.164 54.245 53.050 0.052 0.000 0.726 286 N CB -2.009 36.509 38.487 0.051 0.000 0.908 286 N HN 0.753 nan 8.380 nan 0.000 0.542 287 K N -2.306 118.116 120.400 0.036 0.000 3.500 287 K HA -0.238 4.082 4.320 0.000 0.000 0.313 287 K C -0.767 175.842 176.600 0.015 0.000 1.338 287 K CA 1.406 57.712 56.287 0.032 0.000 0.963 287 K CB -0.944 31.573 32.500 0.028 0.000 1.267 287 K HN 0.587 nan 8.250 nan 0.000 0.448 288 D N -0.293 120.099 120.400 -0.013 0.000 2.575 288 D HA 0.180 4.820 4.640 0.000 0.000 0.250 288 D C 0.677 176.907 176.300 -0.116 0.000 1.279 288 D CA -0.855 53.090 54.000 -0.092 0.000 0.925 288 D CB 0.606 41.320 40.800 -0.143 0.000 1.261 288 D HN -0.003 nan 8.370 nan 0.000 0.567 289 F N 3.157 123.088 119.950 -0.032 0.000 2.333 289 F HA 0.015 4.542 4.527 0.000 0.000 0.300 289 F C 1.600 177.377 175.800 -0.038 0.000 1.083 289 F CA 0.601 58.576 58.000 -0.042 0.000 1.395 289 F CB -0.386 38.589 39.000 -0.040 0.000 1.056 289 F HN 0.184 nan 8.300 nan 0.000 0.529 290 R N 0.718 120.747 120.500 -0.786 0.000 2.241 290 R HA -0.098 4.242 4.340 0.000 0.000 0.224 290 R C 1.418 177.591 176.300 -0.212 0.000 1.101 290 R CA 1.087 56.907 56.100 -0.468 0.000 0.995 290 R CB -0.701 29.287 30.300 -0.519 0.000 0.870 290 R HN 0.333 nan 8.270 nan 0.000 0.463 291 N N 0.945 119.540 118.700 -0.176 0.000 2.459 291 N HA -0.112 4.628 4.740 0.000 0.000 0.181 291 N C 1.386 176.806 175.510 -0.151 0.000 1.046 291 N CA 0.799 53.767 53.050 -0.136 0.000 0.904 291 N CB 0.039 38.465 38.487 -0.102 0.000 0.964 291 N HN 0.400 nan 8.380 nan 0.000 0.444 292 Q N 0.258 120.010 119.800 -0.081 0.000 2.077 292 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 292 Q C -0.705 175.213 176.000 -0.137 0.000 0.989 292 Q CA 1.499 57.271 55.803 -0.052 0.000 0.853 292 Q CB -0.934 27.862 28.738 0.098 0.000 0.907 292 Q HN 0.383 nan 8.270 nan 0.000 0.418 293 P HA -0.126 nan 4.420 nan 0.000 0.221 293 P C 0.600 177.783 177.300 -0.195 0.000 1.150 293 P CA 1.212 64.241 63.100 -0.119 0.000 0.800 293 P CB 0.035 31.695 31.700 -0.067 0.000 0.787 294 K N -0.612 119.665 120.400 -0.206 0.000 2.097 294 K HA -0.051 4.269 4.320 0.000 0.000 0.205 294 K C 1.867 178.253 176.600 -0.356 0.000 1.050 294 K CA 1.116 57.277 56.287 -0.209 0.000 0.938 294 K CB -0.682 31.728 32.500 -0.150 0.000 0.718 294 K HN 0.006 nan 8.250 nan 0.000 0.442 295 V N 1.745 121.306 119.914 -0.589 0.000 2.358 295 V HA -0.233 3.888 4.120 0.000 0.000 0.246 295 V C 2.006 177.552 176.094 -0.914 0.000 1.047 295 V CA 1.802 63.491 62.300 -1.019 0.000 1.035 295 V CB -0.677 30.421 31.823 -1.210 0.000 0.658 295 V HN 0.365 nan 8.190 nan 0.000 0.452 296 N N 0.789 118.922 118.700 -0.946 0.000 2.091 296 N HA -0.225 4.515 4.740 0.000 0.000 0.193 296 N C 1.474 176.806 175.510 -0.298 0.000 1.021 296 N CA 1.990 54.645 53.050 -0.658 0.000 0.862 296 N CB -0.267 38.089 38.487 -0.218 0.000 1.018 296 N HN 0.466 nan 8.380 nan 0.000 0.429 297 D N -0.797 119.461 120.400 -0.237 0.000 2.117 297 D HA -0.065 4.575 4.640 0.000 0.000 0.198 297 D C 2.014 178.262 176.300 -0.086 0.000 0.982 297 D CA 0.715 54.643 54.000 -0.120 0.000 0.828 297 D CB -0.340 40.405 40.800 -0.092 0.000 0.967 297 D HN 0.111 nan 8.370 nan 0.000 0.464 298 V N 0.692 120.549 119.914 -0.094 0.000 2.427 298 V HA -0.173 3.948 4.120 0.000 0.000 0.248 298 V C 2.598 178.707 176.094 0.025 0.000 1.051 298 V CA 0.914 63.221 62.300 0.012 0.000 1.048 298 V CB -0.265 31.659 31.823 0.169 0.000 0.666 298 V HN 0.048 nan 8.190 nan 0.000 0.456 299 V N -1.264 118.628 119.914 -0.035 0.000 2.358 299 V HA -0.257 3.863 4.120 0.000 0.000 0.246 299 V C 2.515 178.629 176.094 0.033 0.000 1.047 299 V CA 2.058 64.374 62.300 0.028 0.000 1.035 299 V CB -0.684 31.165 31.823 0.043 0.000 0.658 299 V HN 0.627 nan 8.190 nan 0.000 0.452 300 C N -0.156 119.145 119.300 0.003 0.000 2.413 300 C HA -0.153 4.307 4.460 0.000 0.000 0.277 300 C C 2.819 177.816 174.990 0.012 0.000 1.265 300 C CA 1.245 60.271 59.018 0.013 0.000 1.752 300 C CB -0.853 26.886 27.740 -0.002 0.000 1.998 300 C HN 0.636 nan 8.230 nan 0.000 0.489 301 E N 0.858 121.062 120.200 0.007 0.000 2.077 301 E HA -0.209 4.141 4.350 0.000 0.000 0.193 301 E C 2.089 178.700 176.600 0.018 0.000 0.989 301 E CA 1.513 57.919 56.400 0.010 0.000 0.800 301 E CB -0.326 29.380 29.700 0.009 0.000 0.746 301 E HN 0.694 nan 8.360 nan 0.000 0.452 302 Q N 0.045 119.861 119.800 0.028 0.000 2.050 302 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 302 Q C 2.513 178.530 176.000 0.029 0.000 0.980 302 Q CA 1.607 57.430 55.803 0.032 0.000 0.840 302 Q CB -0.093 28.673 28.738 0.047 0.000 0.898 302 Q HN 0.347 nan 8.270 nan 0.000 0.424 303 I N 0.550 121.139 120.570 0.031 0.000 2.179 303 I HA -0.263 3.907 4.170 0.000 0.000 0.242 303 I C 2.404 178.531 176.117 0.017 0.000 1.088 303 I CA 0.987 62.302 61.300 0.026 0.000 1.357 303 I CB -0.405 37.613 38.000 0.030 0.000 1.051 303 I HN 0.162 nan 8.210 nan 0.000 0.409 304 A N 0.449 123.277 122.820 0.014 0.000 2.019 304 A HA -0.177 4.144 4.320 0.000 0.000 0.219 304 A C 1.884 179.473 177.584 0.008 0.000 1.164 304 A CA 1.564 53.606 52.037 0.008 0.000 0.644 304 A CB -0.655 18.348 19.000 0.006 0.000 0.805 304 A HN 0.482 nan 8.150 nan 0.000 0.449 305 N N -0.946 117.760 118.700 0.010 0.000 2.383 305 N HA 0.140 4.880 4.740 0.000 0.000 0.192 305 N C 0.909 176.425 175.510 0.010 0.000 1.141 305 N CA 0.853 53.908 53.050 0.009 0.000 0.851 305 N CB 0.464 38.957 38.487 0.010 0.000 0.976 305 N HN 0.633 nan 8.380 nan 0.000 0.465 306 G N 1.452 110.259 108.800 0.011 0.000 2.175 306 G HA2 -0.215 3.745 3.960 0.000 0.000 0.182 306 G HA3 -0.215 3.745 3.960 0.000 0.000 0.182 306 G C -0.140 174.768 174.900 0.014 0.000 1.003 306 G CA -0.448 44.659 45.100 0.011 0.000 0.666 306 G HN 0.285 nan 8.290 nan 0.000 0.506 307 E N 1.419 121.630 120.200 0.018 0.000 2.029 307 E HA 0.376 4.726 4.350 0.000 0.000 0.276 307 E C 1.260 177.872 176.600 0.021 0.000 1.163 307 E CA -0.271 56.143 56.400 0.022 0.000 0.909 307 E CB -0.013 29.706 29.700 0.030 0.000 1.046 307 E HN 0.249 nan 8.360 nan 0.000 0.406 308 N N 3.567 122.278 118.700 0.018 0.000 2.422 308 N HA -0.003 4.737 4.740 0.000 0.000 0.181 308 N C 0.814 176.333 175.510 0.015 0.000 1.080 308 N CA 0.807 53.865 53.050 0.013 0.000 0.893 308 N CB 0.356 38.849 38.487 0.010 0.000 0.973 308 N HN 0.506 nan 8.380 nan 0.000 0.456 309 A N 0.655 123.490 122.820 0.024 0.000 2.119 309 A HA 0.132 4.452 4.320 0.000 0.000 0.216 309 A C 1.026 178.631 177.584 0.035 0.000 1.152 309 A CA 0.081 52.136 52.037 0.031 0.000 0.708 309 A CB -0.199 18.826 19.000 0.041 0.000 0.805 309 A HN 0.131 nan 8.150 nan 0.000 0.460 310 I N 1.605 122.196 120.570 0.035 0.000 2.347 310 I HA 0.067 4.238 4.170 0.000 0.000 0.294 310 I C 1.318 177.439 176.117 0.007 0.000 1.090 310 I CA 0.289 61.612 61.300 0.040 0.000 1.314 310 I CB 1.074 39.111 38.000 0.061 0.000 1.423 310 I HN 0.309 nan 8.210 nan 0.000 0.503 311 T N 0.743 115.282 114.554 -0.025 0.000 3.010 311 T HA 0.358 4.708 4.350 0.000 0.000 0.257 311 T C 0.552 175.181 174.700 -0.118 0.000 1.020 311 T CA -0.173 61.881 62.100 -0.077 0.000 0.938 311 T CB 0.573 69.370 68.868 -0.119 0.000 1.049 311 T HN 0.595 nan 8.240 nan 0.000 0.522 312 G N 0.894 109.637 108.800 -0.095 0.000 2.690 312 G HA2 0.630 4.590 3.960 0.000 0.000 0.293 312 G HA3 0.630 4.590 3.960 0.000 0.000 0.293 312 G C -1.406 173.458 174.900 -0.059 0.000 1.399 312 G CA -0.354 44.671 45.100 -0.124 0.000 0.890 312 G HN 0.874 nan 8.290 nan 0.000 0.485 313 V N -1.583 118.257 119.914 -0.124 0.000 3.078 313 V HA 0.920 5.040 4.120 0.000 0.000 0.311 313 V C -0.528 175.404 176.094 -0.270 0.000 1.138 313 V CA -1.135 61.040 62.300 -0.207 0.000 1.007 313 V CB 1.913 33.501 31.823 -0.392 0.000 1.045 313 V HN 1.112 nan 8.190 nan 0.000 0.432 314 M N 3.424 122.845 119.600 -0.298 0.000 2.518 314 M HA 0.807 5.287 4.480 0.000 0.000 0.300 314 M C -2.226 173.903 176.300 -0.286 0.000 1.175 314 M CA -0.655 54.518 55.300 -0.211 0.000 0.890 314 M CB 2.256 34.839 32.600 -0.029 0.000 1.710 314 M HN 0.806 nan 8.290 nan 0.000 0.453 315 I N 2.699 123.149 120.570 -0.200 0.000 2.571 315 I HA 0.303 4.473 4.170 0.000 0.000 0.289 315 I C -1.038 175.027 176.117 -0.086 0.000 1.115 315 I CA -0.597 60.610 61.300 -0.156 0.000 1.045 315 I CB 2.468 40.359 38.000 -0.182 0.000 1.238 315 I HN 0.705 nan 8.210 nan 0.000 0.424 316 E N 4.140 124.295 120.200 -0.075 0.000 2.089 316 E HA 0.391 4.741 4.350 0.000 0.000 0.284 316 E C -0.775 175.785 176.600 -0.067 0.000 1.023 316 E CA -0.213 56.126 56.400 -0.102 0.000 0.819 316 E CB 1.725 31.332 29.700 -0.155 0.000 1.076 316 E HN 0.434 nan 8.360 nan 0.000 0.396 317 S N 3.678 119.339 115.700 -0.066 0.000 2.538 317 S HA 0.482 4.952 4.470 0.000 0.000 0.288 317 S C -0.960 173.581 174.600 -0.098 0.000 1.108 317 S CA -0.745 57.462 58.200 0.011 0.000 0.971 317 S CB 1.171 64.473 63.200 0.169 0.000 1.041 317 S HN 0.466 nan 8.310 nan 0.000 0.483 318 N N 2.257 120.957 118.700 -0.000 0.000 2.831 318 N HA 0.506 5.246 4.740 0.000 0.000 0.276 318 N C 1.143 176.809 175.510 0.261 0.000 1.416 318 N CA -0.684 52.329 53.050 -0.062 0.000 0.799 318 N CB 1.163 39.566 38.487 -0.141 0.000 1.554 318 N HN 0.610 nan 8.380 nan 0.000 0.541 319 I N 0.433 121.133 120.570 0.216 0.000 2.127 319 I HA -0.199 3.971 4.170 0.000 0.000 0.241 319 I C 0.338 176.567 176.117 0.186 0.000 1.075 319 I CA 1.141 62.591 61.300 0.251 0.000 1.334 319 I CB -0.132 37.917 38.000 0.082 0.000 1.040 319 I HN 0.333 nan 8.210 nan 0.000 0.405 320 N N 0.729 119.469 118.700 0.067 0.000 2.402 320 N HA 0.223 4.963 4.740 0.000 0.000 0.294 320 N C -0.726 174.749 175.510 -0.058 0.000 1.203 320 N CA -0.521 52.549 53.050 0.033 0.000 0.838 320 N CB 1.287 39.788 38.487 0.024 0.000 1.306 320 N HN 0.196 nan 8.380 nan 0.000 0.510 321 E N -0.361 119.777 120.200 -0.104 0.000 2.342 321 E HA 0.547 4.897 4.350 0.000 0.000 0.257 321 E C 0.552 176.880 176.600 -0.453 0.000 1.150 321 E CA -0.636 55.568 56.400 -0.326 0.000 0.926 321 E CB 0.592 30.146 29.700 -0.242 0.000 1.074 321 E HN 0.645 nan 8.360 nan 0.000 0.449 322 G N 1.238 109.486 108.800 -0.920 0.000 2.568 322 G HA2 -0.176 3.784 3.960 0.000 0.000 0.222 322 G HA3 -0.176 3.784 3.960 0.000 0.000 0.222 322 G C -0.699 174.016 174.900 -0.309 0.000 1.321 322 G CA -0.022 44.712 45.100 -0.610 0.000 0.893 322 G HN 1.191 nan 8.290 nan 0.000 0.569 323 N N -0.748 117.862 118.700 -0.149 0.000 3.344 323 N HA 0.669 5.409 4.740 0.000 0.000 0.296 323 N C -0.706 174.760 175.510 -0.074 0.000 1.571 323 N CA 0.151 53.139 53.050 -0.102 0.000 0.844 323 N CB 0.967 39.412 38.487 -0.070 0.000 1.718 323 N HN 1.639 nan 8.380 nan 0.000 0.589 324 Q N -1.622 118.129 119.800 -0.081 0.000 2.578 324 Q HA 0.591 4.931 4.340 0.000 0.000 0.284 324 Q C -0.822 175.121 176.000 -0.096 0.000 0.960 324 Q CA -1.255 54.501 55.803 -0.078 0.000 0.809 324 Q CB 1.192 29.876 28.738 -0.090 0.000 1.462 324 Q HN 0.744 nan 8.270 nan 0.000 0.392 325 G N 0.859 109.611 108.800 -0.080 0.000 2.572 325 G HA2 0.495 4.455 3.960 0.000 0.000 0.261 325 G HA3 0.495 4.455 3.960 0.000 0.000 0.261 325 G C -0.505 174.314 174.900 -0.134 0.000 1.197 325 G CA -0.850 44.197 45.100 -0.088 0.000 0.870 325 G HN 0.522 nan 8.290 nan 0.000 0.548 326 I N 2.158 122.640 120.570 -0.148 0.000 2.297 326 I HA 0.206 4.376 4.170 0.000 0.000 0.291 326 I C -1.429 174.611 176.117 -0.129 0.000 1.033 326 I CA -1.308 59.875 61.300 -0.194 0.000 1.253 326 I CB 1.247 39.099 38.000 -0.247 0.000 1.396 326 I HN 0.341 nan 8.210 nan 0.000 0.476 333 G N 0.582 109.358 108.800 -0.041 0.000 3.181 333 G HA2 0.438 4.398 3.960 0.000 0.000 0.219 333 G HA3 0.438 4.398 3.960 0.000 0.000 0.219 333 G C 0.440 175.318 174.900 -0.036 0.000 1.182 333 G CA 0.021 45.101 45.100 -0.033 0.000 0.791 333 G HN 0.380 nan 8.290 nan 0.000 0.537 334 L N 0.575 121.773 121.223 -0.043 0.000 2.439 334 L HA 0.233 4.573 4.340 0.000 0.000 0.269 334 L C 0.452 177.328 176.870 0.011 0.000 1.179 334 L CA -0.191 54.620 54.840 -0.049 0.000 0.828 334 L CB 0.831 42.842 42.059 -0.081 0.000 1.106 334 L HN 0.010 nan 8.230 nan 0.000 0.467 335 K N 1.912 122.316 120.400 0.008 0.000 2.218 335 K HA 0.140 4.460 4.320 0.000 0.000 0.276 335 K C -0.664 175.996 176.600 0.100 0.000 1.022 335 K CA -0.510 55.809 56.287 0.052 0.000 0.946 335 K CB 0.682 33.196 32.500 0.025 0.000 1.000 335 K HN 0.272 nan 8.250 nan 0.000 0.468 336 Y N 0.979 121.287 120.300 0.012 0.000 2.620 336 Y HA 0.085 4.635 4.550 0.000 0.000 0.330 336 Y C 1.236 177.149 175.900 0.020 0.000 1.186 336 Y CA 1.508 59.618 58.100 0.018 0.000 1.467 336 Y CB 0.473 38.935 38.460 0.003 0.000 1.262 336 Y HN 0.938 nan 8.280 nan 0.000 0.550 337 G N 3.501 111.937 108.800 -0.607 0.000 2.160 337 G HA2 -0.202 3.758 3.960 0.000 0.000 0.251 337 G HA3 -0.202 3.758 3.960 0.000 0.000 0.251 337 G C -0.892 173.902 174.900 -0.176 0.000 1.008 337 G CA 0.214 45.020 45.100 -0.491 0.000 0.724 337 G HN 0.738 nan 8.290 nan 0.000 0.514 338 V N 0.295 120.152 119.914 -0.096 0.000 2.604 338 V HA 0.706 4.826 4.120 0.000 0.000 0.305 338 V C 0.887 176.972 176.094 -0.016 0.000 1.043 338 V CA -0.141 62.122 62.300 -0.062 0.000 0.888 338 V CB 1.808 33.598 31.823 -0.054 0.000 0.995 338 V HN 0.606 nan 8.190 nan 0.000 0.429 339 S N 3.713 119.380 115.700 -0.055 0.000 2.549 339 S HA 0.179 4.649 4.470 0.000 0.000 0.286 339 S C 0.926 175.466 174.600 -0.099 0.000 1.314 339 S CA -0.166 58.015 58.200 -0.031 0.000 1.062 339 S CB 0.178 63.337 63.200 -0.068 0.000 0.865 339 S HN 0.692 nan 8.310 nan 0.000 0.498 340 I N 2.288 122.755 120.570 -0.172 0.000 3.875 340 I HA 0.237 4.407 4.170 0.000 0.000 0.329 340 I C 0.796 176.859 176.117 -0.089 0.000 1.295 340 I CA -0.259 60.881 61.300 -0.267 0.000 1.129 340 I CB -0.451 37.176 38.000 -0.621 0.000 1.008 340 I HN 0.635 nan 8.210 nan 0.000 0.413 341 T N -2.488 112.081 114.554 0.024 0.000 1.654 341 T HA 0.309 4.659 4.350 0.000 0.000 0.183 341 T C 0.072 174.803 174.700 0.051 0.000 0.710 341 T CA -0.402 61.756 62.100 0.096 0.000 1.182 341 T CB -0.270 68.714 68.868 0.194 0.000 3.311 341 T HN -0.008 nan 8.240 nan 0.000 0.424 342 D N 1.971 122.407 120.400 0.060 0.000 2.382 342 D HA 0.513 5.153 4.640 0.000 0.000 0.240 342 D C 0.124 176.405 176.300 -0.032 0.000 1.146 342 D CA -0.021 53.993 54.000 0.024 0.000 0.897 342 D CB 0.623 41.430 40.800 0.011 0.000 1.197 342 D HN 0.802 nan 8.370 nan 0.000 0.432 343 A N 1.299 124.104 122.820 -0.024 0.000 2.477 343 A HA 0.325 4.646 4.320 0.000 0.000 0.246 343 A C 0.012 177.498 177.584 -0.164 0.000 1.078 343 A CA -0.257 51.719 52.037 -0.103 0.000 0.770 343 A CB 0.059 19.094 19.000 0.058 0.000 1.011 343 A HN 0.625 nan 8.150 nan 0.000 0.494 344 C N 1.692 120.786 119.300 -0.344 0.000 2.595 344 C HA 0.660 5.120 4.460 0.000 0.000 0.338 344 C C 0.529 175.276 174.990 -0.405 0.000 1.219 344 C CA -0.668 58.195 59.018 -0.259 0.000 1.811 344 C CB 0.892 28.521 27.740 -0.186 0.000 2.313 344 C HN 0.846 nan 8.230 nan 0.000 0.499 345 I N 1.149 121.669 120.570 -0.083 0.000 2.638 345 I HA 0.592 4.762 4.170 0.000 0.000 0.286 345 I C 0.736 176.837 176.117 -0.026 0.000 1.088 345 I CA 0.197 61.510 61.300 0.022 0.000 1.397 345 I CB 0.000 38.076 38.000 0.125 0.000 1.414 345 I HN 0.725 nan 8.210 nan 0.000 0.566 346 G N 3.860 112.663 108.800 0.004 0.000 2.651 346 G HA2 -0.029 3.931 3.960 0.000 0.000 0.260 346 G HA3 -0.029 3.931 3.960 0.000 0.000 0.260 346 G C 0.285 175.268 174.900 0.138 0.000 1.216 346 G CA -0.588 44.555 45.100 0.073 0.000 0.913 346 G HN 1.068 nan 8.290 nan 0.000 0.535 347 W N 0.097 121.437 121.300 0.067 0.000 2.338 347 W HA -0.141 4.519 4.660 0.000 0.000 0.304 347 W C 1.953 178.492 176.519 0.033 0.000 1.212 347 W CA 1.835 59.218 57.345 0.064 0.000 1.264 347 W CB 0.107 29.588 29.460 0.036 0.000 1.142 347 W HN 0.698 nan 8.180 nan 0.000 0.512 348 E N -0.062 120.095 120.200 -0.072 0.000 2.051 348 E HA -0.183 4.167 4.350 0.000 0.000 0.192 348 E C 2.138 178.610 176.600 -0.213 0.000 0.991 348 E CA 2.651 58.961 56.400 -0.150 0.000 0.799 348 E CB -1.045 28.668 29.700 0.021 0.000 0.748 348 E HN 0.032 nan 8.360 nan 0.000 0.449 349 T N 0.297 114.780 114.554 -0.118 0.000 2.759 349 T HA -0.167 4.183 4.350 0.000 0.000 0.269 349 T C 1.873 176.460 174.700 -0.188 0.000 1.042 349 T CA 1.777 63.816 62.100 -0.101 0.000 1.140 349 T CB -0.558 68.305 68.868 -0.008 0.000 0.864 349 T HN 0.223 nan 8.240 nan 0.000 0.455 350 T N 1.450 115.825 114.554 -0.297 0.000 2.684 350 T HA -0.152 4.198 4.350 0.000 0.000 0.267 350 T C 1.917 176.312 174.700 -0.509 0.000 1.036 350 T CA 1.640 63.507 62.100 -0.388 0.000 1.148 350 T CB -0.288 68.295 68.868 -0.474 0.000 0.863 350 T HN 0.583 nan 8.240 nan 0.000 0.436 351 E N 0.690 120.432 120.200 -0.763 0.000 2.077 351 E HA -0.206 4.145 4.350 0.000 0.000 0.193 351 E C 1.955 178.391 176.600 -0.273 0.000 0.989 351 E CA 1.489 57.553 56.400 -0.562 0.000 0.800 351 E CB -0.153 29.223 29.700 -0.541 0.000 0.746 351 E HN 0.451 nan 8.360 nan 0.000 0.452 352 D N -0.668 119.601 120.400 -0.218 0.000 2.117 352 D HA -0.147 4.493 4.640 0.000 0.000 0.197 352 D C 1.949 178.192 176.300 -0.094 0.000 0.987 352 D CA 1.368 55.294 54.000 -0.123 0.000 0.829 352 D CB 0.042 40.785 40.800 -0.094 0.000 0.961 352 D HN 0.098 nan 8.370 nan 0.000 0.460 353 V N 0.372 120.228 119.914 -0.096 0.000 2.287 353 V HA -0.227 3.893 4.120 0.000 0.000 0.248 353 V C 2.554 178.628 176.094 -0.034 0.000 1.053 353 V CA 1.369 63.645 62.300 -0.039 0.000 1.027 353 V CB -0.437 31.385 31.823 -0.002 0.000 0.646 353 V HN 0.344 nan 8.190 nan 0.000 0.447 354 L N -0.927 120.244 121.223 -0.086 0.000 2.156 354 L HA -0.112 4.229 4.340 0.000 0.000 0.208 354 L C 2.728 179.567 176.870 -0.052 0.000 1.095 354 L CA 1.352 56.149 54.840 -0.072 0.000 0.770 354 L CB -0.498 41.495 42.059 -0.110 0.000 0.914 354 L HN 0.237 nan 8.230 nan 0.000 0.439 355 R N 0.005 120.467 120.500 -0.063 0.000 2.090 355 R HA -0.109 4.231 4.340 0.000 0.000 0.228 355 R C 2.274 178.557 176.300 -0.029 0.000 1.110 355 R CA 0.954 57.028 56.100 -0.042 0.000 0.973 355 R CB -0.087 30.185 30.300 -0.046 0.000 0.869 355 R HN 0.306 nan 8.270 nan 0.000 0.440 356 K N 0.495 120.878 120.400 -0.028 0.000 2.097 356 K HA -0.134 4.186 4.320 0.000 0.000 0.205 356 K C 2.043 178.641 176.600 -0.004 0.000 1.050 356 K CA 0.906 57.183 56.287 -0.017 0.000 0.938 356 K CB -0.174 32.314 32.500 -0.020 0.000 0.718 356 K HN 0.033 nan 8.250 nan 0.000 0.442 357 L N 1.161 122.388 121.223 0.007 0.000 2.046 357 L HA -0.111 4.229 4.340 0.000 0.000 0.208 357 L C 2.204 179.076 176.870 0.004 0.000 1.077 357 L CA 1.734 56.587 54.840 0.022 0.000 0.747 357 L CB -0.632 41.449 42.059 0.036 0.000 0.896 357 L HN 0.097 nan 8.230 nan 0.000 0.432 358 A N -0.358 122.457 122.820 -0.008 0.000 1.908 358 A HA -0.157 4.163 4.320 0.000 0.000 0.218 358 A C 2.473 180.052 177.584 -0.008 0.000 1.181 358 A CA 1.934 53.965 52.037 -0.011 0.000 0.627 358 A CB -1.227 17.764 19.000 -0.015 0.000 0.818 358 A HN 0.594 nan 8.150 nan 0.000 0.445 359 A N -0.153 122.663 122.820 -0.008 0.000 1.908 359 A HA 0.106 4.426 4.320 0.000 0.000 0.218 359 A C 2.506 180.088 177.584 -0.003 0.000 1.181 359 A CA 2.257 54.290 52.037 -0.006 0.000 0.627 359 A CB -1.021 17.974 19.000 -0.008 0.000 0.818 359 A HN 1.118 nan 8.150 nan 0.000 0.445 360 A N -0.748 122.072 122.820 0.001 0.000 1.930 360 A HA 0.047 4.367 4.320 0.000 0.000 0.217 360 A C 2.215 179.801 177.584 0.004 0.000 1.175 360 A CA 1.644 53.684 52.037 0.005 0.000 0.627 360 A CB -0.824 18.183 19.000 0.012 0.000 0.815 360 A HN 0.373 nan 8.150 nan 0.000 0.443 361 V N 0.169 120.084 119.914 0.002 0.000 2.343 361 V HA -0.277 3.843 4.120 0.000 0.000 0.247 361 V C 2.655 178.747 176.094 -0.003 0.000 1.051 361 V CA 2.229 64.528 62.300 -0.002 0.000 1.036 361 V CB -0.792 31.026 31.823 -0.008 0.000 0.654 361 V HN 0.535 nan 8.190 nan 0.000 0.451 362 R N -0.286 120.212 120.500 -0.004 0.000 2.073 362 R HA -0.237 4.103 4.340 0.000 0.000 0.234 362 R C 2.395 178.694 176.300 -0.002 0.000 1.134 362 R CA 1.834 57.932 56.100 -0.004 0.000 0.952 362 R CB -0.403 29.894 30.300 -0.004 0.000 0.850 362 R HN 0.445 nan 8.270 nan 0.000 0.433 363 Q N 1.156 120.955 119.800 -0.001 0.000 2.124 363 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 363 Q C 1.974 177.975 176.000 0.001 0.000 0.977 363 Q CA 1.598 57.401 55.803 0.000 0.000 0.850 363 Q CB -0.155 28.583 28.738 0.000 0.000 0.901 363 Q HN 0.177 nan 8.270 nan 0.000 0.429 364 R N -0.451 120.051 120.500 0.002 0.000 2.096 364 R HA -0.073 4.267 4.340 0.000 0.000 0.235 364 R C 2.134 178.435 176.300 0.002 0.000 1.127 364 R CA 1.273 57.375 56.100 0.003 0.000 0.968 364 R CB -0.035 30.267 30.300 0.004 0.000 0.861 364 R HN 0.206 nan 8.270 nan 0.000 0.440 365 R N 0.132 120.632 120.500 -0.000 0.000 2.096 365 R HA -0.109 4.231 4.340 0.000 0.000 0.235 365 R C 2.038 178.338 176.300 -0.000 0.000 1.127 365 R CA 1.262 57.361 56.100 -0.001 0.000 0.968 365 R CB -0.134 30.164 30.300 -0.003 0.000 0.861 365 R HN 0.279 nan 8.270 nan 0.000 0.440 366 E N 0.407 120.607 120.200 0.000 0.000 2.077 366 E HA -0.125 4.225 4.350 0.000 0.000 0.193 366 E C 2.189 178.789 176.600 0.001 0.000 0.989 366 E CA 0.945 57.345 56.400 0.000 0.000 0.800 366 E CB -0.284 29.416 29.700 0.000 0.000 0.746 366 E HN 0.104 nan 8.360 nan 0.000 0.452 367 V N 2.491 122.406 119.914 0.002 0.000 2.343 367 V HA -0.235 3.885 4.120 0.000 0.000 0.247 367 V C 1.773 177.869 176.094 0.003 0.000 1.051 367 V CA 1.676 63.978 62.300 0.003 0.000 1.036 367 V CB -0.550 31.275 31.823 0.004 0.000 0.654 367 V HN 0.199 nan 8.190 nan 0.000 0.451 368 N N -0.110 118.592 118.700 0.003 0.000 2.519 368 N HA -0.058 4.682 4.740 0.000 0.000 0.186 368 N C 0.893 176.405 175.510 0.003 0.000 1.062 368 N CA 0.740 53.792 53.050 0.003 0.000 0.910 368 N CB -0.127 38.361 38.487 0.002 0.000 0.958 368 N HN 0.572 nan 8.380 nan 0.000 0.445 369 K N 0.000 120.401 120.400 0.002 0.000 2.780 369 K HA 0.000 4.320 4.320 0.000 0.000 0.191 369 K CA 0.000 56.288 56.287 0.002 0.000 0.838 369 K CB 0.000 32.501 32.500 0.001 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543