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 3hre_1_B DATA FIRST_RESID 28 DATA SEQUENCE AVQQKLAALE KSSGGRLGVA LIDTADNTQV XLYRGDERFP MCGTSKVMAA DATA SEQUENCE AAVLKQSETQ KQLLNQPVEI KPADLVNYNP IAEKHVNGTM TLAELSAAAL DATA SEQUENCE QYSDNTAMNK LIAQLGGPGG VTAFARAIGD ETFRLDRTEP TLNTAIPGDP DATA SEQUENCE RDTTTPRAMA QTLRQLTLGH ALGETQRAQL VTWLKGNTTG AASIRAGLPT DATA SEQUENCE SWTAGDKTGS GXDYGTTNDI AVIWPXQGRA PLVLVTYFTQ PQQNAESRRD DATA SEQUENCE VLASAARIIA EGL 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.582 177.584 -0.003 0.000 1.274 28 A CA 0.000 52.039 52.037 0.003 0.000 0.836 28 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 29 V N 0.287 120.201 119.914 -0.000 0.000 2.324 29 V HA -0.301 3.816 4.120 -0.005 0.000 0.250 29 V C 2.445 178.531 176.094 -0.012 0.000 1.060 29 V CA 3.057 65.352 62.300 -0.009 0.000 1.042 29 V CB -0.268 31.556 31.823 0.002 0.000 0.650 29 V HN 0.651 nan 8.190 nan 0.000 0.450 30 Q N -0.545 119.270 119.800 0.024 0.000 2.050 30 Q HA -0.260 4.077 4.340 -0.005 0.000 0.202 30 Q C 2.244 178.258 176.000 0.024 0.000 0.980 30 Q CA 2.318 58.159 55.803 0.063 0.000 0.840 30 Q CB -0.469 28.329 28.738 0.101 0.000 0.898 30 Q HN 0.763 nan 8.270 nan 0.000 0.424 31 Q N 0.457 120.266 119.800 0.014 0.000 2.096 31 Q HA -0.149 4.188 4.340 -0.005 0.000 0.204 31 Q C 2.098 178.074 176.000 -0.039 0.000 0.982 31 Q CA 1.337 57.141 55.803 0.002 0.000 0.850 31 Q CB -0.036 28.705 28.738 0.005 0.000 0.901 31 Q HN 0.291 nan 8.270 nan 0.000 0.422 32 K N 0.308 120.675 120.400 -0.055 0.000 2.057 32 K HA -0.118 4.199 4.320 -0.005 0.000 0.207 32 K C 2.061 178.573 176.600 -0.145 0.000 1.049 32 K CA 1.015 57.253 56.287 -0.081 0.000 0.931 32 K CB -0.092 32.368 32.500 -0.067 0.000 0.714 32 K HN 0.172 nan 8.250 nan 0.000 0.440 33 L N 0.386 121.475 121.223 -0.223 0.000 2.056 33 L HA -0.131 4.205 4.340 -0.005 0.000 0.207 33 L C 2.586 179.115 176.870 -0.568 0.000 1.078 33 L CA 0.950 55.535 54.840 -0.425 0.000 0.749 33 L CB -0.527 41.189 42.059 -0.573 0.000 0.901 33 L HN 0.201 nan 8.230 nan 0.000 0.433 34 A N 0.075 122.630 122.820 -0.442 0.000 1.933 34 A HA -0.139 4.178 4.320 -0.005 0.000 0.218 34 A C 2.524 180.070 177.584 -0.063 0.000 1.175 34 A CA 1.640 53.577 52.037 -0.166 0.000 0.628 34 A CB -0.618 18.442 19.000 0.100 0.000 0.814 34 A HN 0.389 nan 8.150 nan 0.000 0.444 35 A N -0.364 122.414 122.820 -0.071 0.000 1.898 35 A HA -0.007 4.310 4.320 -0.005 0.000 0.216 35 A C 2.131 179.686 177.584 -0.048 0.000 1.181 35 A CA 1.691 53.705 52.037 -0.038 0.000 0.620 35 A CB -0.620 18.358 19.000 -0.037 0.000 0.819 35 A HN 0.777 nan 8.150 nan 0.000 0.442 36 L N 0.235 121.402 121.223 -0.093 0.000 2.017 36 L HA -0.158 4.179 4.340 -0.005 0.000 0.208 36 L C 2.247 179.081 176.870 -0.059 0.000 1.073 36 L CA 2.805 57.588 54.840 -0.095 0.000 0.745 36 L CB -0.723 41.252 42.059 -0.140 0.000 0.894 36 L HN 0.606 nan 8.230 nan 0.000 0.432 37 E N -0.334 119.840 120.200 -0.044 0.000 2.058 37 E HA -0.321 4.026 4.350 -0.005 0.000 0.194 37 E C 2.296 178.967 176.600 0.119 0.000 0.997 37 E CA 1.635 58.088 56.400 0.088 0.000 0.801 37 E CB -0.202 29.593 29.700 0.159 0.000 0.746 37 E HN 0.548 nan 8.360 nan 0.000 0.450 38 K N 0.184 120.631 120.400 0.078 0.000 2.063 38 K HA -0.170 4.146 4.320 -0.005 0.000 0.208 38 K C 2.361 178.999 176.600 0.063 0.000 1.048 38 K CA 1.533 57.866 56.287 0.076 0.000 0.928 38 K CB -0.283 32.250 32.500 0.055 0.000 0.713 38 K HN 0.035 nan 8.250 nan 0.000 0.442 39 S N 0.298 116.019 115.700 0.036 0.000 2.382 39 S HA -0.141 4.326 4.470 -0.005 0.000 0.228 39 S C 1.948 176.574 174.600 0.045 0.000 1.027 39 S CA 1.950 60.165 58.200 0.025 0.000 0.991 39 S CB -0.372 62.825 63.200 -0.005 0.000 0.823 39 S HN 0.559 nan 8.310 nan 0.000 0.469 40 S N -0.045 115.692 115.700 0.062 0.000 2.423 40 S HA 0.170 4.637 4.470 -0.005 0.000 0.231 40 S C 1.816 176.555 174.600 0.232 0.000 1.014 40 S CA 1.450 59.722 58.200 0.121 0.000 0.965 40 S CB -0.956 62.296 63.200 0.087 0.000 0.785 40 S HN 1.427 nan 8.310 nan 0.000 0.495 41 G N 0.114 109.028 108.800 0.190 0.000 2.179 41 G HA2 -0.121 3.835 3.960 -0.005 0.000 0.260 41 G HA3 -0.121 3.835 3.960 -0.005 0.000 0.260 41 G C 0.478 175.476 174.900 0.163 0.000 0.977 41 G CA 0.291 45.483 45.100 0.155 0.000 0.641 41 G HN 1.159 nan 8.290 nan 0.000 0.533 42 G N -0.984 107.978 108.800 0.269 0.000 2.990 42 G HA2 0.679 4.636 3.960 -0.005 0.000 0.208 42 G HA3 0.679 4.636 3.960 -0.005 0.000 0.208 42 G C -0.309 174.679 174.900 0.148 0.000 1.334 42 G CA -0.207 44.934 45.100 0.068 0.000 1.024 42 G HN 0.589 nan 8.290 nan 0.000 0.574 43 R N -0.518 119.990 120.500 0.014 0.000 2.409 43 R HA 0.543 4.880 4.340 -0.005 0.000 0.313 43 R C -1.688 174.904 176.300 0.487 0.000 0.953 43 R CA -0.608 55.625 56.100 0.222 0.000 0.849 43 R CB 1.241 31.588 30.300 0.078 0.000 1.171 43 R HN 0.341 nan 8.270 nan 0.000 0.458 44 L N 3.376 124.963 121.223 0.607 0.000 2.317 44 L HA 0.740 5.077 4.340 -0.005 0.000 0.281 44 L C -0.674 176.493 176.870 0.495 0.000 1.024 44 L CA -0.065 55.117 54.840 0.570 0.000 0.810 44 L CB 2.052 44.359 42.059 0.413 0.000 1.240 44 L HN 0.722 nan 8.230 nan 0.000 0.427 45 G N 4.368 113.187 108.800 0.032 0.000 2.609 45 G HA2 0.634 4.591 3.960 -0.005 0.000 0.308 45 G HA3 0.634 4.591 3.960 -0.005 0.000 0.308 45 G C -1.851 172.967 174.900 -0.137 0.000 1.369 45 G CA -0.403 44.600 45.100 -0.161 0.000 0.958 45 G HN 0.539 nan 8.290 nan 0.000 0.499 46 V N 0.699 120.624 119.914 0.019 0.000 2.789 46 V HA 0.878 4.995 4.120 -0.005 0.000 0.311 46 V C -0.100 175.977 176.094 -0.027 0.000 1.073 46 V CA -0.781 61.502 62.300 -0.028 0.000 0.921 46 V CB 1.830 33.673 31.823 0.033 0.000 1.009 46 V HN 1.275 nan 8.190 nan 0.000 0.426 47 A N 4.342 127.112 122.820 -0.083 0.000 2.442 47 A HA 0.824 5.141 4.320 -0.005 0.000 0.284 47 A C -1.525 176.020 177.584 -0.066 0.000 1.058 47 A CA -0.371 51.629 52.037 -0.060 0.000 0.738 47 A CB 1.365 20.320 19.000 -0.077 0.000 1.242 47 A HN 0.974 nan 8.150 nan 0.000 0.421 48 L N 3.182 124.382 121.223 -0.039 0.000 2.329 48 L HA 0.857 5.194 4.340 -0.005 0.000 0.279 48 L C -1.179 175.666 176.870 -0.041 0.000 1.014 48 L CA -0.419 54.395 54.840 -0.042 0.000 0.814 48 L CB 1.258 43.303 42.059 -0.023 0.000 1.257 48 L HN 0.575 nan 8.230 nan 0.000 0.424 49 I N 4.145 124.681 120.570 -0.057 0.000 2.439 49 I HA 0.312 4.479 4.170 -0.005 0.000 0.285 49 I C -1.142 174.931 176.117 -0.072 0.000 1.021 49 I CA -0.555 60.711 61.300 -0.057 0.000 1.091 49 I CB 1.740 39.703 38.000 -0.063 0.000 1.242 49 I HN 0.549 nan 8.210 nan 0.000 0.439 50 D N 4.707 125.071 120.400 -0.060 0.000 2.396 50 D HA 0.090 4.726 4.640 -0.005 0.000 0.225 50 D C 1.272 177.528 176.300 -0.074 0.000 1.121 50 D CA -0.282 53.674 54.000 -0.072 0.000 0.853 50 D CB 1.435 42.205 40.800 -0.050 0.000 1.043 50 D HN 0.662 nan 8.370 nan 0.000 0.500 51 T N 0.981 115.477 114.554 -0.097 0.000 3.098 51 T HA 0.007 4.354 4.350 -0.005 0.000 0.266 51 T C 1.685 176.347 174.700 -0.064 0.000 1.145 51 T CA 0.729 62.780 62.100 -0.081 0.000 1.092 51 T CB 0.012 68.822 68.868 -0.097 0.000 0.908 51 T HN 0.274 nan 8.240 nan 0.000 0.526 52 A N 2.680 125.459 122.820 -0.068 0.000 1.930 52 A HA 0.003 4.320 4.320 -0.005 0.000 0.217 52 A C 1.832 179.394 177.584 -0.036 0.000 1.175 52 A CA 1.564 53.569 52.037 -0.052 0.000 0.627 52 A CB -0.287 18.679 19.000 -0.057 0.000 0.815 52 A HN 0.767 nan 8.150 nan 0.000 0.443 53 D N -4.713 115.666 120.400 -0.034 0.000 2.563 53 D HA 0.090 4.726 4.640 -0.005 0.000 0.256 53 D C 0.030 176.317 176.300 -0.022 0.000 1.400 53 D CA 0.053 54.039 54.000 -0.024 0.000 0.800 53 D CB -0.732 40.056 40.800 -0.019 0.000 1.145 53 D HN 0.134 nan 8.370 nan 0.000 0.501 54 N N 0.246 118.930 118.700 -0.028 0.000 2.800 54 N HA -0.149 4.588 4.740 -0.005 0.000 0.250 54 N C -0.276 175.221 175.510 -0.021 0.000 1.078 54 N CA 1.501 54.535 53.050 -0.026 0.000 0.804 54 N CB -2.189 36.286 38.487 -0.019 0.000 1.135 54 N HN 0.692 nan 8.380 nan 0.000 0.565 55 T N -2.067 112.475 114.554 -0.021 0.000 2.868 55 T HA 0.522 4.869 4.350 -0.005 0.000 0.292 55 T C 0.307 174.998 174.700 -0.016 0.000 1.028 55 T CA -0.272 61.820 62.100 -0.014 0.000 1.059 55 T CB 1.973 70.835 68.868 -0.010 0.000 0.991 55 T HN 0.177 nan 8.240 nan 0.000 0.531 56 Q N 0.096 119.891 119.800 -0.008 0.000 2.456 56 Q HA 0.739 5.076 4.340 -0.005 0.000 0.283 56 Q C -1.207 174.795 176.000 0.004 0.000 1.084 56 Q CA -1.071 54.727 55.803 -0.007 0.000 0.801 56 Q CB 2.784 31.518 28.738 -0.006 0.000 1.434 56 Q HN 0.569 nan 8.270 nan 0.000 0.419 60 Y N 2.997 123.309 120.300 0.021 0.000 2.322 60 Y HA 0.510 5.057 4.550 -0.005 0.000 0.324 60 Y C 0.359 176.311 175.900 0.087 0.000 1.027 60 Y CA -0.697 57.430 58.100 0.045 0.000 1.179 60 Y CB 1.277 39.759 38.460 0.037 0.000 1.136 60 Y HN 0.600 nan 8.280 nan 0.000 0.449 61 R N 2.774 123.077 120.500 -0.327 0.000 3.627 61 R HA -0.229 4.108 4.340 -0.005 0.000 0.281 61 R C 1.210 177.576 176.300 0.110 0.000 1.140 61 R CA 0.780 56.828 56.100 -0.086 0.000 0.761 61 R CB -1.643 28.693 30.300 0.061 0.000 1.181 61 R HN 0.987 nan 8.270 nan 0.000 0.472 62 G N 0.368 109.198 108.800 0.050 0.000 2.479 62 G HA2 -0.228 3.728 3.960 -0.005 0.000 0.220 62 G HA3 -0.228 3.728 3.960 -0.005 0.000 0.220 62 G C 0.830 175.783 174.900 0.089 0.000 1.115 62 G CA 0.987 46.127 45.100 0.067 0.000 0.757 62 G HN 0.386 nan 8.290 nan 0.000 0.560 63 D N 0.057 120.502 120.400 0.074 0.000 2.395 63 D HA 0.110 4.747 4.640 -0.005 0.000 0.213 63 D C 0.426 176.768 176.300 0.070 0.000 1.110 63 D CA 0.010 54.050 54.000 0.065 0.000 0.835 63 D CB 0.644 41.461 40.800 0.027 0.000 0.965 63 D HN 0.418 nan 8.370 nan 0.000 0.505 64 E N 1.034 121.303 120.200 0.114 0.000 2.313 64 E HA 0.312 4.659 4.350 -0.005 0.000 0.272 64 E C 0.203 176.853 176.600 0.083 0.000 1.038 64 E CA -0.462 55.953 56.400 0.025 0.000 0.863 64 E CB 1.808 31.459 29.700 -0.082 0.000 1.060 64 E HN -0.135 nan 8.360 nan 0.000 0.402 65 R N 1.593 122.051 120.500 -0.069 0.000 2.441 65 R HA 0.373 4.710 4.340 -0.005 0.000 0.284 65 R C -0.812 175.363 176.300 -0.207 0.000 1.070 65 R CA 0.031 56.121 56.100 -0.017 0.000 1.047 65 R CB 0.513 30.775 30.300 -0.063 0.000 1.016 65 R HN 0.334 nan 8.270 nan 0.000 0.477 66 F N 2.073 122.015 119.950 -0.013 0.000 2.588 66 F HA 0.349 4.874 4.527 -0.002 0.000 0.310 66 F C -2.029 173.639 175.800 -0.221 0.000 1.082 66 F CA -2.784 55.157 58.000 -0.098 0.000 0.929 66 F CB 1.992 40.964 39.000 -0.047 0.000 1.254 66 F HN 0.330 nan 8.300 nan 0.000 0.455 67 P HA 0.202 nan 4.420 nan 0.000 0.271 67 P C 0.379 177.523 177.300 -0.259 0.000 1.226 67 P CA 0.107 63.125 63.100 -0.136 0.000 0.765 67 P CB 0.561 32.199 31.700 -0.102 0.000 0.835 68 M N 1.282 120.739 119.600 -0.238 0.000 2.254 68 M HA -0.104 4.373 4.480 -0.005 0.000 0.265 68 M C 1.000 177.217 176.300 -0.138 0.000 1.066 68 M CA 0.966 56.112 55.300 -0.257 0.000 1.123 68 M CB -0.620 31.940 32.600 -0.067 0.000 1.388 68 M HN 0.421 nan 8.290 nan 0.000 0.425 69 C N -0.516 118.737 119.300 -0.078 0.000 0.168 69 C HA -0.261 4.196 4.460 -0.005 0.000 0.017 69 C C 2.207 177.213 174.990 0.027 0.000 0.171 69 C CA 0.204 59.209 59.018 -0.020 0.000 0.499 69 C CB -1.771 25.957 27.740 -0.019 0.000 3.212 69 C HN 0.711 nan 8.230 nan 0.000 1.118 70 G N 0.277 109.104 108.800 0.046 0.000 2.501 70 G HA2 -0.102 3.854 3.960 -0.005 0.000 0.220 70 G HA3 -0.102 3.854 3.960 -0.005 0.000 0.220 70 G C 1.261 176.224 174.900 0.104 0.000 1.114 70 G CA 2.291 47.436 45.100 0.075 0.000 0.757 70 G HN 1.425 nan 8.290 nan 0.000 0.559 71 T N -0.531 114.096 114.554 0.122 0.000 2.962 71 T HA -0.137 4.210 4.350 -0.005 0.000 0.270 71 T C 2.494 177.321 174.700 0.212 0.000 1.088 71 T CA 1.680 63.889 62.100 0.182 0.000 1.127 71 T CB -0.429 68.608 68.868 0.282 0.000 0.883 71 T HN 0.406 nan 8.240 nan 0.000 0.493 72 S N 1.482 117.303 115.700 0.202 0.000 2.474 72 S HA -0.017 4.450 4.470 -0.005 0.000 0.235 72 S C 1.876 176.615 174.600 0.232 0.000 0.997 72 S CA 0.454 58.829 58.200 0.291 0.000 0.949 72 S CB -0.482 62.852 63.200 0.225 0.000 0.766 72 S HN 0.617 nan 8.310 nan 0.000 0.517 73 K N 0.856 121.347 120.400 0.152 0.000 2.209 73 K HA 0.022 4.339 4.320 -0.005 0.000 0.204 73 K C 1.879 178.536 176.600 0.094 0.000 1.048 73 K CA 1.148 57.496 56.287 0.103 0.000 0.940 73 K CB -0.423 32.120 32.500 0.072 0.000 0.729 73 K HN 0.281 nan 8.250 nan 0.000 0.451 74 V N 1.092 121.080 119.914 0.123 0.000 2.358 74 V HA -0.255 3.862 4.120 -0.005 0.000 0.246 74 V C 2.235 178.390 176.094 0.102 0.000 1.047 74 V CA 1.615 63.986 62.300 0.118 0.000 1.035 74 V CB -0.304 31.598 31.823 0.132 0.000 0.658 74 V HN 0.327 nan 8.190 nan 0.000 0.452 75 M N 0.625 120.285 119.600 0.101 0.000 2.117 75 M HA -0.050 4.427 4.480 -0.005 0.000 0.262 75 M C 2.038 178.349 176.300 0.018 0.000 1.065 75 M CA 2.094 57.412 55.300 0.031 0.000 1.114 75 M CB -0.678 31.776 32.600 -0.244 0.000 1.361 75 M HN 0.267 nan 8.290 nan 0.000 0.408 76 A N -0.423 122.429 122.820 0.052 0.000 1.873 76 A HA 0.059 4.376 4.320 -0.005 0.000 0.215 76 A C 2.349 179.898 177.584 -0.057 0.000 1.186 76 A CA 1.950 53.993 52.037 0.010 0.000 0.616 76 A CB -1.414 17.615 19.000 0.049 0.000 0.823 76 A HN 0.600 nan 8.150 nan 0.000 0.442 77 A N -0.128 122.678 122.820 -0.024 0.000 1.902 77 A HA 0.167 4.484 4.320 -0.005 0.000 0.217 77 A C 2.502 180.077 177.584 -0.014 0.000 1.181 77 A CA 2.083 54.111 52.037 -0.014 0.000 0.623 77 A CB -1.023 17.984 19.000 0.011 0.000 0.818 77 A HN 1.066 nan 8.150 nan 0.000 0.443 78 A N -0.140 122.652 122.820 -0.046 0.000 1.933 78 A HA 0.151 4.468 4.320 -0.005 0.000 0.218 78 A C 2.481 179.684 177.584 -0.634 0.000 1.175 78 A CA 2.059 54.014 52.037 -0.136 0.000 0.628 78 A CB -0.955 18.082 19.000 0.062 0.000 0.814 78 A HN 1.056 nan 8.150 nan 0.000 0.444 79 A N -0.631 121.639 122.820 -0.916 0.000 1.933 79 A HA 0.004 4.321 4.320 -0.005 0.000 0.218 79 A C 2.204 179.464 177.584 -0.539 0.000 1.175 79 A CA 1.786 53.073 52.037 -1.251 0.000 0.628 79 A CB -0.814 17.787 19.000 -0.665 0.000 0.814 79 A HN 0.389 nan 8.150 nan 0.000 0.444 80 V N -0.073 119.674 119.914 -0.278 0.000 2.453 80 V HA -0.204 3.913 4.120 -0.005 0.000 0.247 80 V C 2.520 178.566 176.094 -0.081 0.000 1.048 80 V CA 1.665 63.890 62.300 -0.124 0.000 1.049 80 V CB -0.684 31.106 31.823 -0.055 0.000 0.672 80 V HN 0.555 nan 8.190 nan 0.000 0.457 81 L N 0.016 121.197 121.223 -0.070 0.000 2.046 81 L HA -0.211 4.126 4.340 -0.005 0.000 0.208 81 L C 2.625 179.464 176.870 -0.051 0.000 1.077 81 L CA 1.805 56.636 54.840 -0.015 0.000 0.747 81 L CB -0.534 41.538 42.059 0.021 0.000 0.896 81 L HN 0.297 nan 8.230 nan 0.000 0.432 82 K N 0.296 120.618 120.400 -0.131 0.000 2.057 82 K HA -0.205 4.111 4.320 -0.005 0.000 0.207 82 K C 2.056 178.644 176.600 -0.021 0.000 1.049 82 K CA 1.571 57.832 56.287 -0.042 0.000 0.931 82 K CB -0.193 32.308 32.500 0.002 0.000 0.714 82 K HN 0.283 nan 8.250 nan 0.000 0.440 83 Q N -0.092 119.673 119.800 -0.060 0.000 2.096 83 Q HA -0.134 4.203 4.340 -0.005 0.000 0.204 83 Q C 1.957 177.954 176.000 -0.004 0.000 0.982 83 Q CA 1.850 57.641 55.803 -0.021 0.000 0.850 83 Q CB -0.230 28.490 28.738 -0.030 0.000 0.901 83 Q HN 0.564 nan 8.270 nan 0.000 0.422 84 S N 0.233 115.929 115.700 -0.007 0.000 2.507 84 S HA -0.123 4.344 4.470 -0.005 0.000 0.235 84 S C 1.373 175.978 174.600 0.007 0.000 0.988 84 S CA 0.767 58.971 58.200 0.005 0.000 0.944 84 S CB -0.084 63.124 63.200 0.014 0.000 0.762 84 S HN 0.326 nan 8.310 nan 0.000 0.526 85 E N 0.940 121.146 120.200 0.010 0.000 2.274 85 E HA -0.073 4.274 4.350 -0.005 0.000 0.194 85 E C 2.049 178.659 176.600 0.016 0.000 0.996 85 E CA 1.528 57.937 56.400 0.015 0.000 0.840 85 E CB -0.077 29.639 29.700 0.028 0.000 0.772 85 E HN 0.954 nan 8.360 nan 0.000 0.491 86 T N -2.705 111.858 114.554 0.016 0.000 3.026 86 T HA 0.055 4.402 4.350 -0.005 0.000 0.245 86 T C 1.075 175.782 174.700 0.011 0.000 1.004 86 T CA -0.293 61.816 62.100 0.015 0.000 1.069 86 T CB 0.119 68.999 68.868 0.019 0.000 1.005 86 T HN -0.125 nan 8.240 nan 0.000 0.472 87 Q N 1.625 121.431 119.800 0.010 0.000 2.681 87 Q HA 0.333 4.670 4.340 -0.005 0.000 0.222 87 Q C 0.651 176.656 176.000 0.008 0.000 1.258 87 Q CA -0.353 55.455 55.803 0.009 0.000 1.014 87 Q CB 0.742 29.485 28.738 0.008 0.000 1.384 87 Q HN 0.458 nan 8.270 nan 0.000 0.570 88 K N 0.732 121.136 120.400 0.007 0.000 2.173 88 K HA -0.245 4.071 4.320 -0.005 0.000 0.207 88 K C 1.008 177.613 176.600 0.007 0.000 1.046 88 K CA 1.405 57.696 56.287 0.006 0.000 0.929 88 K CB 0.164 32.667 32.500 0.005 0.000 0.720 88 K HN 0.327 nan 8.250 nan 0.000 0.453 89 Q N -0.005 119.800 119.800 0.007 0.000 2.220 89 Q HA 0.119 4.456 4.340 -0.005 0.000 0.205 89 Q C 1.222 177.228 176.000 0.011 0.000 0.865 89 Q CA -0.111 55.697 55.803 0.009 0.000 0.960 89 Q CB 0.429 29.171 28.738 0.006 0.000 1.097 89 Q HN 0.111 nan 8.270 nan 0.000 0.493 90 L N 0.058 121.288 121.223 0.012 0.000 2.043 90 L HA -0.185 4.152 4.340 -0.005 0.000 0.212 90 L C 1.377 178.259 176.870 0.020 0.000 1.075 90 L CA 1.856 56.704 54.840 0.013 0.000 0.752 90 L CB -0.264 41.801 42.059 0.010 0.000 0.891 90 L HN 0.342 nan 8.230 nan 0.000 0.432 91 L N -0.409 120.834 121.223 0.034 0.000 2.265 91 L HA -0.156 4.180 4.340 -0.005 0.000 0.215 91 L C 1.318 178.213 176.870 0.043 0.000 1.117 91 L CA 0.689 55.563 54.840 0.056 0.000 0.782 91 L CB -0.643 41.471 42.059 0.092 0.000 0.914 91 L HN 0.407 nan 8.230 nan 0.000 0.441 92 N N -0.377 118.338 118.700 0.026 0.000 2.270 92 N HA -0.017 4.720 4.740 -0.005 0.000 0.198 92 N C 0.480 175.993 175.510 0.004 0.000 1.117 92 N CA 0.096 53.155 53.050 0.016 0.000 0.845 92 N CB 0.253 38.748 38.487 0.014 0.000 0.980 92 N HN 0.401 nan 8.380 nan 0.000 0.486 93 Q N 2.347 122.149 119.800 0.004 0.000 2.271 93 Q HA 0.144 4.481 4.340 -0.005 0.000 0.273 93 Q C -2.494 173.500 176.000 -0.011 0.000 1.051 93 Q CA -1.412 54.389 55.803 -0.002 0.000 0.901 93 Q CB 0.768 29.506 28.738 -0.001 0.000 1.174 93 Q HN -0.012 nan 8.270 nan 0.000 0.385 94 P HA 0.053 nan 4.420 nan 0.000 0.276 94 P C -1.332 175.957 177.300 -0.019 0.000 1.230 94 P CA -0.160 62.927 63.100 -0.022 0.000 0.776 94 P CB 0.958 32.648 31.700 -0.018 0.000 0.888 95 V N 3.252 123.150 119.914 -0.026 0.000 2.487 95 V HA 0.206 4.323 4.120 -0.005 0.000 0.298 95 V C 0.318 176.401 176.094 -0.019 0.000 1.028 95 V CA -0.723 61.565 62.300 -0.021 0.000 0.860 95 V CB 1.563 33.371 31.823 -0.025 0.000 0.991 95 V HN 0.489 nan 8.190 nan 0.000 0.427 96 E N 4.472 124.665 120.200 -0.011 0.000 2.376 96 E HA 0.221 4.567 4.350 -0.005 0.000 0.266 96 E C -0.877 175.721 176.600 -0.004 0.000 1.009 96 E CA -0.163 56.234 56.400 -0.005 0.000 0.902 96 E CB 0.873 30.572 29.700 -0.002 0.000 0.972 96 E HN 0.350 nan 8.360 nan 0.000 0.439 97 I N 4.015 124.587 120.570 0.003 0.000 2.354 97 I HA 0.217 4.384 4.170 -0.005 0.000 0.286 97 I C 0.162 176.283 176.117 0.006 0.000 1.007 97 I CA -0.461 60.843 61.300 0.006 0.000 1.167 97 I CB 0.792 38.804 38.000 0.021 0.000 1.320 97 I HN 0.298 nan 8.210 nan 0.000 0.458 98 K N 7.044 127.445 120.400 0.002 0.000 2.118 98 K HA 0.434 4.751 4.320 -0.005 0.000 0.254 98 K C -1.692 174.906 176.600 -0.002 0.000 0.961 98 K CA -1.498 54.790 56.287 0.000 0.000 0.876 98 K CB 1.246 33.746 32.500 0.000 0.000 1.077 98 K HN 0.113 nan 8.250 nan 0.000 0.440 99 P HA -0.235 nan 4.420 nan 0.000 0.216 99 P C 0.789 178.087 177.300 -0.004 0.000 1.150 99 P CA 1.325 64.421 63.100 -0.006 0.000 0.843 99 P CB 0.104 31.800 31.700 -0.006 0.000 0.787 100 A N -0.455 122.364 122.820 -0.002 0.000 2.121 100 A HA -0.165 4.152 4.320 -0.005 0.000 0.218 100 A C 1.734 179.318 177.584 0.001 0.000 1.154 100 A CA 1.592 53.629 52.037 0.000 0.000 0.679 100 A CB -1.054 17.946 19.000 0.001 0.000 0.795 100 A HN 0.099 nan 8.150 nan 0.000 0.458 101 D N -0.184 120.216 120.400 -0.000 0.000 2.277 101 D HA 0.060 4.696 4.640 -0.005 0.000 0.208 101 D C 0.592 176.892 176.300 -0.000 0.000 0.962 101 D CA 0.234 54.235 54.000 0.000 0.000 0.865 101 D CB -0.201 40.598 40.800 -0.001 0.000 0.939 101 D HN 0.393 nan 8.370 nan 0.000 0.510 102 L N 1.696 122.917 121.223 -0.004 0.000 2.499 102 L HA 0.055 4.391 4.340 -0.005 0.000 0.273 102 L C 1.127 177.999 176.870 0.004 0.000 1.195 102 L CA -0.337 54.499 54.840 -0.006 0.000 0.882 102 L CB 0.680 42.731 42.059 -0.013 0.000 1.133 102 L HN -0.124 nan 8.230 nan 0.000 0.483 103 V N 0.777 120.697 119.914 0.010 0.000 6.154 103 V HA 0.339 4.456 4.120 -0.005 0.000 0.274 103 V C 1.169 177.288 176.094 0.041 0.000 1.592 103 V CA 0.057 62.372 62.300 0.026 0.000 0.638 103 V CB 0.484 32.325 31.823 0.031 0.000 1.458 103 V HN 0.820 nan 8.190 nan 0.000 0.391 104 N N -0.678 118.062 118.700 0.067 0.000 2.376 104 N HA -0.019 4.718 4.740 -0.005 0.000 0.177 104 N C 0.085 175.703 175.510 0.180 0.000 1.024 104 N CA 1.136 54.244 53.050 0.096 0.000 0.893 104 N CB 0.020 38.558 38.487 0.085 0.000 0.980 104 N HN 0.858 nan 8.380 nan 0.000 0.439 105 Y N 0.654 120.962 120.300 0.013 0.000 2.317 105 Y HA 0.352 4.899 4.550 -0.005 0.000 0.329 105 Y C -1.407 174.503 175.900 0.017 0.000 1.101 105 Y CA -0.990 57.121 58.100 0.017 0.000 1.228 105 Y CB 0.783 39.258 38.460 0.025 0.000 1.123 105 Y HN -0.035 nan 8.280 nan 0.000 0.457 106 N N 7.910 126.402 118.700 -0.346 0.000 2.679 106 N HA 0.151 4.888 4.740 -0.005 0.000 0.302 106 N C -2.582 172.714 175.510 -0.356 0.000 1.941 106 N CA -1.197 51.680 53.050 -0.288 0.000 0.875 106 N CB 1.136 39.545 38.487 -0.130 0.000 1.278 106 N HN 0.504 nan 8.380 nan 0.000 0.490 107 P HA -0.047 nan 4.420 nan 0.000 0.220 107 P C 1.172 178.295 177.300 -0.296 0.000 1.148 107 P CA 0.798 63.652 63.100 -0.409 0.000 0.803 107 P CB 0.661 32.108 31.700 -0.420 0.000 0.782 108 I N -0.488 119.919 120.570 -0.271 0.000 2.947 108 I HA 0.096 4.263 4.170 -0.005 0.000 0.263 108 I C 2.523 178.606 176.117 -0.058 0.000 1.130 108 I CA 0.682 61.860 61.300 -0.204 0.000 1.448 108 I CB -1.943 35.916 38.000 -0.235 0.000 1.222 108 I HN -0.129 nan 8.210 nan 0.000 0.453 109 A N 1.733 124.517 122.820 -0.060 0.000 1.978 109 A HA -0.223 4.094 4.320 -0.005 0.000 0.220 109 A C 2.161 179.729 177.584 -0.025 0.000 1.170 109 A CA 1.880 53.915 52.037 -0.002 0.000 0.636 109 A CB -0.832 18.149 19.000 -0.032 0.000 0.810 109 A HN 0.667 nan 8.150 nan 0.000 0.448 110 E N 0.292 120.439 120.200 -0.087 0.000 2.204 110 E HA -0.220 4.126 4.350 -0.005 0.000 0.195 110 E C 1.598 178.118 176.600 -0.133 0.000 0.990 110 E CA 1.380 57.723 56.400 -0.095 0.000 0.821 110 E CB -0.295 29.344 29.700 -0.102 0.000 0.750 110 E HN 0.626 nan 8.360 nan 0.000 0.477 111 K N -0.144 120.126 120.400 -0.216 0.000 2.288 111 K HA -0.031 4.286 4.320 -0.005 0.000 0.201 111 K C 1.180 177.455 176.600 -0.541 0.000 1.048 111 K CA 0.893 56.943 56.287 -0.395 0.000 0.956 111 K CB 0.052 32.220 32.500 -0.553 0.000 0.746 111 K HN 0.366 nan 8.250 nan 0.000 0.461 112 H N -0.434 118.598 119.070 -0.063 0.000 2.592 112 H HA 0.119 4.672 4.556 -0.005 0.000 0.279 112 H C 0.008 175.311 175.328 -0.041 0.000 1.089 112 H CA -0.295 55.724 56.048 -0.050 0.000 1.150 112 H CB 0.116 29.846 29.762 -0.053 0.000 1.575 112 H HN -0.099 nan 8.280 nan 0.000 0.547 113 V N 2.686 122.607 119.914 0.012 0.000 2.763 113 V HA -0.093 4.024 4.120 -0.005 0.000 0.306 113 V C 0.546 176.644 176.094 0.005 0.000 1.059 113 V CA 0.430 62.733 62.300 0.004 0.000 1.138 113 V CB 0.179 31.991 31.823 -0.018 0.000 0.940 113 V HN 0.689 nan 8.190 nan 0.000 0.489 114 N N 3.308 122.013 118.700 0.008 0.000 2.850 114 N HA -0.144 4.593 4.740 -0.005 0.000 0.249 114 N C 0.027 175.546 175.510 0.015 0.000 1.060 114 N CA 1.251 54.305 53.050 0.007 0.000 0.825 114 N CB -1.325 37.161 38.487 -0.001 0.000 1.132 114 N HN 1.070 nan 8.380 nan 0.000 0.564 115 G N -1.405 107.413 108.800 0.030 0.000 3.058 115 G HA2 0.757 4.714 3.960 -0.005 0.000 0.282 115 G HA3 0.757 4.714 3.960 -0.005 0.000 0.282 115 G C -0.564 174.355 174.900 0.031 0.000 1.248 115 G CA 0.423 45.547 45.100 0.041 0.000 0.822 115 G HN 0.343 nan 8.290 nan 0.000 0.579 116 T N -2.661 111.904 114.554 0.019 0.000 2.901 116 T HA 0.779 5.125 4.350 -0.005 0.000 0.293 116 T C -0.569 174.079 174.700 -0.087 0.000 1.084 116 T CA -0.692 61.396 62.100 -0.020 0.000 1.008 116 T CB 2.016 70.870 68.868 -0.022 0.000 1.170 116 T HN 0.475 nan 8.240 nan 0.000 0.509 117 M N 1.839 121.374 119.600 -0.107 0.000 2.501 117 M HA 0.461 4.937 4.480 -0.005 0.000 0.293 117 M C 0.027 176.266 176.300 -0.103 0.000 1.192 117 M CA -0.839 54.355 55.300 -0.176 0.000 0.886 117 M CB 2.942 35.425 32.600 -0.194 0.000 1.710 117 M HN 1.026 nan 8.290 nan 0.000 0.457 118 T N -1.126 113.372 114.554 -0.094 0.000 2.849 118 T HA 0.438 4.785 4.350 -0.005 0.000 0.284 118 T C 1.015 175.690 174.700 -0.042 0.000 1.004 118 T CA -0.795 61.276 62.100 -0.048 0.000 1.021 118 T CB 0.812 69.666 68.868 -0.024 0.000 1.013 118 T HN 0.654 nan 8.240 nan 0.000 0.527 119 L N 0.944 122.156 121.223 -0.018 0.000 2.131 119 L HA -0.024 4.313 4.340 -0.005 0.000 0.210 119 L C 3.099 179.965 176.870 -0.007 0.000 1.092 119 L CA 1.476 56.306 54.840 -0.017 0.000 0.759 119 L CB -0.907 41.152 42.059 0.000 0.000 0.903 119 L HN 0.966 nan 8.230 nan 0.000 0.435 120 A N -0.043 122.808 122.820 0.053 0.000 1.873 120 A HA -0.221 4.096 4.320 -0.005 0.000 0.215 120 A C 2.148 179.741 177.584 0.014 0.000 1.186 120 A CA 1.626 53.755 52.037 0.152 0.000 0.616 120 A CB -0.393 18.744 19.000 0.228 0.000 0.823 120 A HN 0.429 nan 8.150 nan 0.000 0.442 121 E N -0.250 119.936 120.200 -0.023 0.000 2.110 121 E HA -0.134 4.213 4.350 -0.005 0.000 0.193 121 E C 1.900 178.415 176.600 -0.141 0.000 0.988 121 E CA 1.120 57.472 56.400 -0.080 0.000 0.804 121 E CB -0.263 29.371 29.700 -0.110 0.000 0.745 121 E HN 0.624 nan 8.360 nan 0.000 0.458 122 L N 0.413 121.554 121.223 -0.136 0.000 2.093 122 L HA -0.144 4.193 4.340 -0.005 0.000 0.208 122 L C 2.466 179.208 176.870 -0.213 0.000 1.085 122 L CA 0.776 55.532 54.840 -0.139 0.000 0.755 122 L CB -0.188 41.812 42.059 -0.098 0.000 0.904 122 L HN 0.037 nan 8.230 nan 0.000 0.435 123 S N 0.012 115.520 115.700 -0.320 0.000 2.356 123 S HA -0.167 4.300 4.470 -0.005 0.000 0.223 123 S C 2.218 176.323 174.600 -0.826 0.000 1.032 123 S CA 1.227 59.087 58.200 -0.567 0.000 1.005 123 S CB -0.343 62.395 63.200 -0.770 0.000 0.867 123 S HN 0.488 nan 8.310 nan 0.000 0.449 124 A N 1.576 123.848 122.820 -0.912 0.000 1.902 124 A HA 0.111 4.428 4.320 -0.005 0.000 0.217 124 A C 2.344 179.783 177.584 -0.242 0.000 1.181 124 A CA 1.713 53.296 52.037 -0.757 0.000 0.623 124 A CB -1.060 17.719 19.000 -0.369 0.000 0.818 124 A HN 0.510 nan 8.150 nan 0.000 0.443 125 A N -0.127 122.610 122.820 -0.138 0.000 1.873 125 A HA 0.180 4.497 4.320 -0.005 0.000 0.215 125 A C 2.521 180.124 177.584 0.032 0.000 1.186 125 A CA 2.073 54.119 52.037 0.015 0.000 0.616 125 A CB -1.050 17.910 19.000 -0.066 0.000 0.823 125 A HN 1.038 nan 8.150 nan 0.000 0.442 126 A N -0.323 122.456 122.820 -0.069 0.000 1.877 126 A HA -0.038 4.279 4.320 -0.005 0.000 0.216 126 A C 2.202 179.775 177.584 -0.018 0.000 1.186 126 A CA 1.583 53.600 52.037 -0.033 0.000 0.620 126 A CB -0.579 18.382 19.000 -0.066 0.000 0.822 126 A HN 0.468 nan 8.150 nan 0.000 0.443 127 L N -1.270 119.895 121.223 -0.097 0.000 2.068 127 L HA -0.162 4.175 4.340 -0.005 0.000 0.204 127 L C 2.774 179.627 176.870 -0.027 0.000 1.076 127 L CA 1.359 56.166 54.840 -0.054 0.000 0.753 127 L CB -0.485 41.518 42.059 -0.094 0.000 0.910 127 L HN 0.460 nan 8.230 nan 0.000 0.439 128 Q N -1.587 118.179 119.800 -0.056 0.000 2.354 128 Q HA -0.046 4.291 4.340 -0.005 0.000 0.203 128 Q C 0.937 176.712 176.000 -0.375 0.000 0.933 128 Q CA 0.929 56.627 55.803 -0.175 0.000 0.901 128 Q CB 0.383 29.005 28.738 -0.194 0.000 1.007 128 Q HN 0.517 nan 8.270 nan 0.000 0.495 129 Y N -1.472 118.842 120.300 0.024 0.000 2.527 129 Y HA 0.241 4.787 4.550 -0.006 0.000 0.247 129 Y C 0.725 176.708 175.900 0.138 0.000 1.138 129 Y CA -0.250 57.891 58.100 0.069 0.000 1.228 129 Y CB 1.225 39.696 38.460 0.018 0.000 1.252 129 Y HN -0.180 nan 8.280 nan 0.000 0.531 130 S N 1.525 117.348 115.700 0.205 0.000 3.698 130 S HA -0.214 4.252 4.470 -0.005 0.000 0.338 130 S C -0.174 174.568 174.600 0.237 0.000 1.089 130 S CA 0.627 58.945 58.200 0.196 0.000 0.991 130 S CB -1.255 62.059 63.200 0.190 0.000 0.909 130 S HN 0.576 nan 8.310 nan 0.000 0.485 131 D N 0.846 121.333 120.400 0.144 0.000 2.382 131 D HA 0.116 4.753 4.640 -0.005 0.000 0.259 131 D C 1.233 177.564 176.300 0.052 0.000 1.224 131 D CA -0.088 53.935 54.000 0.040 0.000 0.894 131 D CB 0.382 41.162 40.800 -0.035 0.000 1.127 131 D HN 0.343 nan 8.370 nan 0.000 0.487 132 N N 2.162 120.906 118.700 0.073 0.000 2.270 132 N HA -0.098 4.638 4.740 -0.005 0.000 0.181 132 N C 1.492 177.019 175.510 0.028 0.000 1.016 132 N CA 0.847 53.937 53.050 0.067 0.000 0.870 132 N CB -0.002 38.544 38.487 0.099 0.000 0.979 132 N HN 0.425 nan 8.380 nan 0.000 0.431 133 T N 0.591 115.147 114.554 0.003 0.000 2.821 133 T HA 0.011 4.358 4.350 -0.005 0.000 0.267 133 T C 1.939 176.632 174.700 -0.012 0.000 1.046 133 T CA 1.161 63.257 62.100 -0.006 0.000 1.139 133 T CB -0.235 68.621 68.868 -0.020 0.000 0.871 133 T HN 0.293 nan 8.240 nan 0.000 0.454 134 A N 1.666 124.472 122.820 -0.023 0.000 1.877 134 A HA -0.107 4.210 4.320 -0.005 0.000 0.216 134 A C 2.249 179.817 177.584 -0.027 0.000 1.186 134 A CA 1.991 54.006 52.037 -0.036 0.000 0.620 134 A CB -0.705 18.263 19.000 -0.053 0.000 0.822 134 A HN 0.434 nan 8.150 nan 0.000 0.443 135 M N 0.658 120.254 119.600 -0.006 0.000 2.108 135 M HA -0.145 4.332 4.480 -0.005 0.000 0.261 135 M C 1.334 177.641 176.300 0.012 0.000 1.066 135 M CA 2.049 57.354 55.300 0.008 0.000 1.107 135 M CB -0.888 31.732 32.600 0.033 0.000 1.356 135 M HN 0.382 nan 8.290 nan 0.000 0.406 136 N N 0.247 118.955 118.700 0.013 0.000 2.223 136 N HA -0.130 4.607 4.740 -0.005 0.000 0.185 136 N C 1.489 177.002 175.510 0.006 0.000 1.016 136 N CA 1.084 54.142 53.050 0.014 0.000 0.863 136 N CB -0.329 38.167 38.487 0.014 0.000 0.983 136 N HN 0.360 nan 8.380 nan 0.000 0.429 137 K N 0.845 121.242 120.400 -0.005 0.000 2.148 137 K HA 0.063 4.380 4.320 -0.005 0.000 0.204 137 K C 2.108 178.700 176.600 -0.012 0.000 1.050 137 K CA 0.357 56.638 56.287 -0.011 0.000 0.942 137 K CB -0.454 32.033 32.500 -0.022 0.000 0.724 137 K HN 0.271 nan 8.250 nan 0.000 0.446 138 L N 0.372 121.585 121.223 -0.016 0.000 2.027 138 L HA -0.113 4.224 4.340 -0.005 0.000 0.206 138 L C 2.415 179.285 176.870 -0.001 0.000 1.074 138 L CA 1.038 55.867 54.840 -0.019 0.000 0.745 138 L CB -0.517 41.526 42.059 -0.027 0.000 0.898 138 L HN 0.038 nan 8.230 nan 0.000 0.433 139 I N 0.226 120.805 120.570 0.015 0.000 2.163 139 I HA -0.301 3.865 4.170 -0.005 0.000 0.243 139 I C 2.843 178.974 176.117 0.024 0.000 1.085 139 I CA 1.286 62.605 61.300 0.031 0.000 1.347 139 I CB -0.494 37.531 38.000 0.041 0.000 1.044 139 I HN 0.208 nan 8.210 nan 0.000 0.408 140 A N 0.255 123.084 122.820 0.015 0.000 1.902 140 A HA -0.292 4.024 4.320 -0.005 0.000 0.217 140 A C 2.245 179.834 177.584 0.010 0.000 1.181 140 A CA 1.984 54.028 52.037 0.013 0.000 0.623 140 A CB -0.645 18.360 19.000 0.008 0.000 0.818 140 A HN 0.452 nan 8.150 nan 0.000 0.443 141 Q N 0.221 120.023 119.800 0.003 0.000 2.181 141 Q HA -0.066 4.270 4.340 -0.005 0.000 0.205 141 Q C 1.479 177.482 176.000 0.004 0.000 0.980 141 Q CA 1.726 57.529 55.803 -0.000 0.000 0.862 141 Q CB -0.610 28.122 28.738 -0.009 0.000 0.905 141 Q HN 0.635 nan 8.270 nan 0.000 0.429 142 L N -1.140 120.088 121.223 0.008 0.000 2.591 142 L HA 0.272 4.609 4.340 -0.005 0.000 0.228 142 L C 1.168 178.057 176.870 0.031 0.000 1.133 142 L CA 0.389 55.240 54.840 0.018 0.000 0.880 142 L CB -0.185 41.887 42.059 0.021 0.000 1.033 142 L HN 0.494 nan 8.230 nan 0.000 0.450 143 G N -0.338 108.478 108.800 0.027 0.000 2.141 143 G HA2 -0.029 3.928 3.960 -0.005 0.000 0.242 143 G HA3 -0.029 3.928 3.960 -0.005 0.000 0.242 143 G C 0.510 175.430 174.900 0.034 0.000 0.982 143 G CA -0.068 45.049 45.100 0.029 0.000 0.662 143 G HN 0.873 nan 8.290 nan 0.000 0.527 144 G N -1.871 106.951 108.800 0.038 0.000 2.423 144 G HA2 0.353 4.310 3.960 -0.005 0.000 0.684 144 G HA3 0.353 4.310 3.960 -0.005 0.000 0.684 144 G C -1.265 173.671 174.900 0.059 0.000 1.309 144 G CA 0.153 45.278 45.100 0.042 0.000 0.950 144 G HN 0.406 nan 8.290 nan 0.000 0.587 145 P HA -0.048 nan 4.420 nan 0.000 0.217 145 P C 2.065 179.431 177.300 0.109 0.000 1.148 145 P CA 2.258 65.409 63.100 0.085 0.000 0.828 145 P CB -0.071 31.665 31.700 0.059 0.000 0.783 146 G N -0.459 108.392 108.800 0.085 0.000 2.448 146 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.219 146 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.219 146 G C 1.739 176.705 174.900 0.110 0.000 1.127 146 G CA 0.864 46.019 45.100 0.092 0.000 0.766 146 G HN 0.378 nan 8.290 nan 0.000 0.552 147 G N 0.273 109.133 108.800 0.100 0.000 2.422 147 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.218 147 G HA3 -0.070 3.887 3.960 -0.005 0.000 0.218 147 G C 1.693 176.678 174.900 0.142 0.000 1.140 147 G CA 1.106 46.267 45.100 0.102 0.000 0.775 147 G HN 0.329 nan 8.290 nan 0.000 0.545 148 V N 0.924 120.939 119.914 0.168 0.000 2.379 148 V HA -0.130 3.987 4.120 -0.005 0.000 0.245 148 V C 3.088 179.346 176.094 0.273 0.000 1.044 148 V CA 2.208 64.639 62.300 0.218 0.000 1.036 148 V CB -0.911 31.074 31.823 0.269 0.000 0.664 148 V HN 0.345 nan 8.190 nan 0.000 0.453 149 T N 0.749 115.501 114.554 0.330 0.000 2.788 149 T HA -0.141 4.206 4.350 -0.005 0.000 0.268 149 T C 2.088 176.898 174.700 0.183 0.000 1.044 149 T CA 1.579 63.886 62.100 0.345 0.000 1.139 149 T CB -0.422 68.607 68.868 0.268 0.000 0.867 149 T HN 0.553 nan 8.240 nan 0.000 0.454 150 A N 1.097 124.008 122.820 0.151 0.000 1.933 150 A HA -0.033 4.284 4.320 -0.005 0.000 0.218 150 A C 1.994 179.639 177.584 0.102 0.000 1.175 150 A CA 1.309 53.411 52.037 0.108 0.000 0.628 150 A CB -0.907 18.155 19.000 0.103 0.000 0.814 150 A HN 0.503 nan 8.150 nan 0.000 0.444 151 F N 1.085 121.034 119.950 -0.002 0.000 2.146 151 F HA 0.001 4.525 4.527 -0.006 0.000 0.298 151 F C 2.447 178.204 175.800 -0.072 0.000 1.096 151 F CA 0.975 58.954 58.000 -0.035 0.000 1.275 151 F CB -0.575 38.395 39.000 -0.049 0.000 1.008 151 F HN 0.243 nan 8.300 nan 0.000 0.480 152 A N 1.258 123.920 122.820 -0.263 0.000 1.883 152 A HA -0.208 4.109 4.320 -0.005 0.000 0.217 152 A C 2.339 179.767 177.584 -0.260 0.000 1.186 152 A CA 1.731 53.537 52.037 -0.385 0.000 0.624 152 A CB -0.677 18.146 19.000 -0.295 0.000 0.822 152 A HN 0.364 nan 8.150 nan 0.000 0.444 153 R N -0.418 120.013 120.500 -0.114 0.000 2.096 153 R HA -0.060 4.277 4.340 -0.005 0.000 0.235 153 R C 2.324 178.553 176.300 -0.118 0.000 1.127 153 R CA 1.350 57.407 56.100 -0.073 0.000 0.968 153 R CB -1.235 29.060 30.300 -0.008 0.000 0.861 153 R HN 0.542 nan 8.270 nan 0.000 0.440 154 A N 1.653 124.377 122.820 -0.161 0.000 2.070 154 A HA -0.088 4.229 4.320 -0.005 0.000 0.220 154 A C 1.978 179.433 177.584 -0.215 0.000 1.159 154 A CA 1.189 53.137 52.037 -0.148 0.000 0.656 154 A CB -0.507 18.440 19.000 -0.089 0.000 0.800 154 A HN 0.463 nan 8.150 nan 0.000 0.453 155 I N -5.515 114.839 120.570 -0.360 0.000 3.904 155 I HA 0.543 4.710 4.170 -0.005 0.000 0.333 155 I C 1.010 177.015 176.117 -0.187 0.000 1.361 155 I CA 0.463 61.576 61.300 -0.311 0.000 1.116 155 I CB 0.040 37.745 38.000 -0.491 0.000 1.028 155 I HN 0.268 nan 8.210 nan 0.000 0.398 156 G N 1.442 110.156 108.800 -0.143 0.000 2.157 156 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.248 156 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.248 156 G C -0.206 174.657 174.900 -0.062 0.000 0.979 156 G CA 0.269 45.320 45.100 -0.081 0.000 0.650 156 G HN 0.571 nan 8.290 nan 0.000 0.529 157 D N 0.741 121.091 120.400 -0.083 0.000 2.396 157 D HA 0.411 5.047 4.640 -0.005 0.000 0.225 157 D C 1.115 177.426 176.300 0.019 0.000 1.121 157 D CA -0.331 53.653 54.000 -0.026 0.000 0.853 157 D CB 0.478 41.250 40.800 -0.047 0.000 1.043 157 D HN 0.479 nan 8.370 nan 0.000 0.500 158 E N 1.517 121.738 120.200 0.034 0.000 2.474 158 E HA 0.041 4.388 4.350 -0.005 0.000 0.195 158 E C 0.784 177.427 176.600 0.071 0.000 1.039 158 E CA 0.172 56.600 56.400 0.046 0.000 0.881 158 E CB 0.756 30.471 29.700 0.026 0.000 0.970 158 E HN 0.378 nan 8.360 nan 0.000 0.486 159 T N 0.446 115.061 114.554 0.102 0.000 3.045 159 T HA 0.036 4.382 4.350 -0.005 0.000 0.239 159 T C 0.357 175.147 174.700 0.150 0.000 1.008 159 T CA -0.289 61.876 62.100 0.109 0.000 1.143 159 T CB -0.073 68.857 68.868 0.103 0.000 0.894 159 T HN 0.109 nan 8.240 nan 0.000 0.451 160 F N 4.958 124.934 119.950 0.043 0.000 2.629 160 F HA 0.184 4.709 4.527 -0.004 0.000 0.369 160 F C 0.561 176.389 175.800 0.047 0.000 1.125 160 F CA -0.340 57.694 58.000 0.057 0.000 1.330 160 F CB 0.397 39.433 39.000 0.061 0.000 1.071 160 F HN 0.076 nan 8.300 nan 0.000 0.595 161 R N 5.974 126.127 120.500 -0.578 0.000 2.522 161 R HA 0.648 4.985 4.340 -0.005 0.000 0.283 161 R C -2.486 173.462 176.300 -0.587 0.000 1.074 161 R CA -1.176 54.717 56.100 -0.345 0.000 0.925 161 R CB 1.235 31.459 30.300 -0.127 0.000 1.205 161 R HN 0.659 nan 8.270 nan 0.000 0.436 162 L N 2.638 123.707 121.223 -0.257 0.000 2.313 162 L HA 0.439 4.776 4.340 -0.005 0.000 0.283 162 L C -0.326 176.530 176.870 -0.023 0.000 1.013 162 L CA 0.104 54.867 54.840 -0.127 0.000 0.816 162 L CB 1.765 43.890 42.059 0.110 0.000 1.236 162 L HN 0.839 nan 8.230 nan 0.000 0.419 163 D N 3.259 123.634 120.400 -0.041 0.000 2.469 163 D HA 0.185 4.822 4.640 -0.005 0.000 0.240 163 D C 0.262 176.561 176.300 -0.002 0.000 1.087 163 D CA 0.201 54.191 54.000 -0.017 0.000 0.876 163 D CB 1.124 41.903 40.800 -0.035 0.000 1.160 163 D HN 0.428 nan 8.370 nan 0.000 0.497 164 R N 0.417 120.915 120.500 -0.003 0.000 2.888 164 R HA 0.425 4.762 4.340 -0.005 0.000 0.264 164 R C 0.019 176.330 176.300 0.018 0.000 1.045 164 R CA -0.535 55.568 56.100 0.006 0.000 0.962 164 R CB 1.832 32.132 30.300 -0.001 0.000 1.210 164 R HN -0.060 nan 8.270 nan 0.000 0.479 165 T N -1.806 112.760 114.554 0.020 0.000 2.852 165 T HA 0.328 4.675 4.350 -0.005 0.000 0.281 165 T C 0.024 174.739 174.700 0.026 0.000 0.993 165 T CA -0.959 61.157 62.100 0.026 0.000 0.933 165 T CB 0.815 69.697 68.868 0.024 0.000 1.187 165 T HN 0.224 nan 8.240 nan 0.000 0.559 166 E N 2.091 122.310 120.200 0.031 0.000 2.331 166 E HA 0.241 4.588 4.350 -0.005 0.000 0.272 166 E C -1.635 174.983 176.600 0.031 0.000 1.036 166 E CA -2.194 54.227 56.400 0.035 0.000 0.864 166 E CB 1.362 31.088 29.700 0.044 0.000 1.035 166 E HN 0.506 nan 8.360 nan 0.000 0.408 167 P HA 0.008 nan 4.420 nan 0.000 0.267 167 P C 0.996 178.311 177.300 0.024 0.000 1.289 167 P CA 0.423 63.543 63.100 0.034 0.000 0.866 167 P CB 0.181 31.903 31.700 0.037 0.000 1.309 168 T N -0.904 113.662 114.554 0.019 0.000 2.977 168 T HA -0.142 4.205 4.350 -0.005 0.000 0.271 168 T C 1.696 176.401 174.700 0.008 0.000 1.105 168 T CA 0.974 63.082 62.100 0.013 0.000 1.116 168 T CB -1.319 67.555 68.868 0.010 0.000 0.878 168 T HN 0.096 nan 8.240 nan 0.000 0.509 169 L N -0.194 121.034 121.223 0.007 0.000 2.549 169 L HA 0.271 4.607 4.340 -0.005 0.000 0.229 169 L C 1.406 178.271 176.870 -0.009 0.000 1.158 169 L CA 1.140 55.977 54.840 -0.006 0.000 0.842 169 L CB -0.965 41.093 42.059 -0.003 0.000 0.952 169 L HN 0.085 nan 8.230 nan 0.000 0.452 170 N N 0.026 118.730 118.700 0.005 0.000 2.268 170 N HA -0.007 4.730 4.740 -0.005 0.000 0.204 170 N C 1.466 176.991 175.510 0.025 0.000 1.124 170 N CA 0.922 53.978 53.050 0.009 0.000 0.838 170 N CB 0.031 38.528 38.487 0.016 0.000 0.994 170 N HN 0.649 nan 8.380 nan 0.000 0.489 171 T N -1.155 113.414 114.554 0.026 0.000 2.803 171 T HA -0.099 4.248 4.350 -0.005 0.000 0.269 171 T C 1.333 176.096 174.700 0.105 0.000 1.052 171 T CA 1.033 63.169 62.100 0.060 0.000 1.136 171 T CB -0.284 68.610 68.868 0.043 0.000 0.864 171 T HN 0.244 nan 8.240 nan 0.000 0.467 172 A N 0.787 123.621 122.820 0.024 0.000 2.783 172 A HA -0.138 4.179 4.320 -0.005 0.000 0.292 172 A C 0.371 177.835 177.584 -0.200 0.000 1.495 172 A CA 0.716 52.734 52.037 -0.033 0.000 0.787 172 A CB -2.720 16.308 19.000 0.047 0.000 1.017 172 A HN 0.764 nan 8.150 nan 0.000 0.516 173 I N 0.596 121.048 120.570 -0.197 0.000 2.533 173 I HA 0.181 4.348 4.170 -0.005 0.000 0.284 173 I C -1.706 174.161 176.117 -0.416 0.000 1.109 173 I CA -1.709 59.370 61.300 -0.367 0.000 1.412 173 I CB 0.470 38.391 38.000 -0.133 0.000 1.396 173 I HN 0.123 nan 8.210 nan 0.000 0.543 174 P HA 0.038 nan 4.420 nan 0.000 0.264 174 P C 0.850 178.001 177.300 -0.248 0.000 1.193 174 P CA 0.613 63.480 63.100 -0.388 0.000 0.763 174 P CB 0.636 32.111 31.700 -0.374 0.000 0.810 175 G N 2.108 110.780 108.800 -0.213 0.000 2.225 175 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.254 175 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.254 175 G C 0.174 174.995 174.900 -0.133 0.000 0.988 175 G CA 0.046 45.051 45.100 -0.157 0.000 0.625 175 G HN 0.645 nan 8.290 nan 0.000 0.527 176 D N 1.474 121.788 120.400 -0.143 0.000 2.339 176 D HA 0.426 5.062 4.640 -0.005 0.000 0.256 176 D C -0.209 176.026 176.300 -0.109 0.000 1.214 176 D CA -1.626 52.307 54.000 -0.111 0.000 0.877 176 D CB 1.409 42.145 40.800 -0.107 0.000 1.111 176 D HN 0.206 nan 8.370 nan 0.000 0.478 177 P HA 0.011 nan 4.420 nan 0.000 0.241 177 P C 0.094 177.340 177.300 -0.090 0.000 1.191 177 P CA 0.054 63.102 63.100 -0.086 0.000 0.771 177 P CB 0.395 32.054 31.700 -0.067 0.000 0.929 178 R N 1.780 122.229 120.500 -0.084 0.000 2.570 178 R HA 0.025 4.362 4.340 -0.005 0.000 0.277 178 R C 0.256 176.490 176.300 -0.111 0.000 1.039 178 R CA 0.181 56.230 56.100 -0.086 0.000 1.065 178 R CB -0.374 29.888 30.300 -0.063 0.000 0.964 178 R HN 0.127 nan 8.270 nan 0.000 0.428 179 D N 0.452 120.764 120.400 -0.146 0.000 2.723 179 D HA -0.161 4.476 4.640 -0.005 0.000 0.236 179 D C -0.167 176.012 176.300 -0.201 0.000 1.138 179 D CA 1.726 55.612 54.000 -0.189 0.000 0.676 179 D CB -1.013 39.718 40.800 -0.116 0.000 1.069 179 D HN 0.747 nan 8.370 nan 0.000 0.430 180 T N -3.911 110.517 114.554 -0.210 0.000 2.907 180 T HA 0.764 5.111 4.350 -0.005 0.000 0.290 180 T C -0.038 174.589 174.700 -0.122 0.000 1.066 180 T CA -0.459 61.557 62.100 -0.140 0.000 1.012 180 T CB 3.621 72.436 68.868 -0.088 0.000 1.184 180 T HN 0.049 nan 8.240 nan 0.000 0.522 181 T N 0.036 114.612 114.554 0.037 0.000 2.711 181 T HA 0.674 5.021 4.350 -0.005 0.000 0.302 181 T C -1.099 173.764 174.700 0.272 0.000 1.373 181 T CA -0.233 61.955 62.100 0.147 0.000 1.000 181 T CB 1.362 70.372 68.868 0.237 0.000 1.483 181 T HN 1.252 nan 8.240 nan 0.000 0.499 182 T N 0.611 115.315 114.554 0.250 0.000 2.929 182 T HA 0.570 4.916 4.350 -0.005 0.000 0.284 182 T C -2.109 172.717 174.700 0.210 0.000 1.014 182 T CA -1.749 60.513 62.100 0.270 0.000 1.051 182 T CB 1.318 70.286 68.868 0.166 0.000 1.028 182 T HN 0.269 nan 8.240 nan 0.000 0.485 183 P HA -0.098 nan 4.420 nan 0.000 0.215 183 P C 1.674 178.946 177.300 -0.048 0.000 1.153 183 P CA 0.852 63.891 63.100 -0.100 0.000 0.853 183 P CB 0.085 31.698 31.700 -0.145 0.000 0.788 184 R N -0.130 120.378 120.500 0.014 0.000 2.083 184 R HA -0.141 4.196 4.340 -0.005 0.000 0.237 184 R C 2.086 178.397 176.300 0.018 0.000 1.137 184 R CA 1.893 57.999 56.100 0.010 0.000 0.951 184 R CB -0.904 29.410 30.300 0.024 0.000 0.851 184 R HN 0.076 nan 8.270 nan 0.000 0.434 185 A N 0.652 123.503 122.820 0.051 0.000 1.902 185 A HA -0.196 4.121 4.320 -0.005 0.000 0.217 185 A C 2.072 179.695 177.584 0.065 0.000 1.181 185 A CA 1.548 53.624 52.037 0.064 0.000 0.623 185 A CB -0.452 18.609 19.000 0.102 0.000 0.818 185 A HN 0.421 nan 8.150 nan 0.000 0.443 186 M N 0.052 119.699 119.600 0.078 0.000 2.175 186 M HA 0.056 4.533 4.480 -0.005 0.000 0.264 186 M C 2.094 178.395 176.300 0.001 0.000 1.063 186 M CA 1.476 56.820 55.300 0.073 0.000 1.119 186 M CB -0.567 32.092 32.600 0.100 0.000 1.377 186 M HN 0.372 nan 8.290 nan 0.000 0.415 187 A N -0.746 122.049 122.820 -0.040 0.000 1.898 187 A HA -0.196 4.120 4.320 -0.005 0.000 0.216 187 A C 2.075 179.637 177.584 -0.038 0.000 1.181 187 A CA 1.854 53.857 52.037 -0.057 0.000 0.620 187 A CB -0.864 18.093 19.000 -0.071 0.000 0.819 187 A HN 0.564 nan 8.150 nan 0.000 0.442 188 Q N -0.216 119.571 119.800 -0.023 0.000 2.050 188 Q HA -0.122 4.215 4.340 -0.005 0.000 0.202 188 Q C 2.026 178.012 176.000 -0.023 0.000 0.980 188 Q CA 2.667 58.457 55.803 -0.022 0.000 0.840 188 Q CB -1.057 27.674 28.738 -0.012 0.000 0.898 188 Q HN 0.536 nan 8.270 nan 0.000 0.424 189 T N 0.836 115.382 114.554 -0.014 0.000 2.746 189 T HA -0.120 4.226 4.350 -0.005 0.000 0.267 189 T C 1.577 176.270 174.700 -0.011 0.000 1.039 189 T CA 1.206 63.292 62.100 -0.022 0.000 1.142 189 T CB -0.392 68.465 68.868 -0.019 0.000 0.866 189 T HN 0.246 nan 8.240 nan 0.000 0.444 190 L N 1.352 122.573 121.223 -0.003 0.000 2.083 190 L HA 0.019 4.356 4.340 -0.005 0.000 0.209 190 L C 2.483 179.339 176.870 -0.024 0.000 1.083 190 L CA 1.687 56.527 54.840 -0.000 0.000 0.752 190 L CB -0.515 41.540 42.059 -0.006 0.000 0.899 190 L HN 0.093 nan 8.230 nan 0.000 0.433 191 R N -1.250 119.224 120.500 -0.044 0.000 2.073 191 R HA -0.164 4.173 4.340 -0.005 0.000 0.234 191 R C 2.191 178.461 176.300 -0.050 0.000 1.134 191 R CA 1.526 57.590 56.100 -0.061 0.000 0.952 191 R CB -0.178 30.084 30.300 -0.063 0.000 0.850 191 R HN 0.462 nan 8.270 nan 0.000 0.433 192 Q N 0.458 120.236 119.800 -0.038 0.000 2.124 192 Q HA -0.156 4.181 4.340 -0.005 0.000 0.202 192 Q C 2.284 178.268 176.000 -0.027 0.000 0.977 192 Q CA 1.320 57.102 55.803 -0.035 0.000 0.850 192 Q CB -0.116 28.603 28.738 -0.033 0.000 0.901 192 Q HN 0.444 nan 8.270 nan 0.000 0.429 193 L N 0.225 121.448 121.223 0.000 0.000 2.072 193 L HA -0.119 4.218 4.340 -0.005 0.000 0.205 193 L C 2.522 179.405 176.870 0.022 0.000 1.079 193 L CA 1.710 56.573 54.840 0.038 0.000 0.752 193 L CB -0.547 41.560 42.059 0.080 0.000 0.906 193 L HN 0.317 nan 8.230 nan 0.000 0.436 194 T N -3.837 110.723 114.554 0.011 0.000 3.040 194 T HA 0.140 4.487 4.350 -0.005 0.000 0.252 194 T C 1.509 176.215 174.700 0.010 0.000 1.064 194 T CA 0.244 62.362 62.100 0.030 0.000 1.110 194 T CB 0.173 69.069 68.868 0.048 0.000 0.921 194 T HN 0.196 nan 8.240 nan 0.000 0.480 195 L N -0.213 120.981 121.223 -0.048 0.000 2.840 195 L HA 0.505 4.842 4.340 -0.005 0.000 0.249 195 L C 1.671 178.443 176.870 -0.163 0.000 1.119 195 L CA -0.150 54.648 54.840 -0.070 0.000 0.930 195 L CB 0.237 42.253 42.059 -0.072 0.000 1.295 195 L HN 0.380 nan 8.230 nan 0.000 0.534 196 G N -1.445 107.244 108.800 -0.185 0.000 2.695 196 G HA2 0.224 4.181 3.960 -0.005 0.000 0.213 196 G HA3 0.224 4.181 3.960 -0.005 0.000 0.213 196 G C -0.109 174.484 174.900 -0.512 0.000 1.406 196 G CA -0.254 44.692 45.100 -0.257 0.000 1.049 196 G HN 0.174 nan 8.290 nan 0.000 0.573 197 H N -0.118 118.960 119.070 0.013 0.000 2.492 197 H HA 0.359 4.912 4.556 -0.005 0.000 0.264 197 H C 1.680 177.020 175.328 0.021 0.000 1.150 197 H CA 0.240 56.298 56.048 0.017 0.000 0.962 197 H CB 0.648 30.417 29.762 0.011 0.000 1.766 197 H HN 0.429 nan 8.280 nan 0.000 0.589 198 A N 0.601 123.459 122.820 0.062 0.000 1.969 198 A HA 0.061 4.378 4.320 -0.005 0.000 0.218 198 A C 1.081 178.737 177.584 0.120 0.000 1.169 198 A CA 0.768 52.842 52.037 0.062 0.000 0.635 198 A CB 0.117 19.132 19.000 0.024 0.000 0.810 198 A HN 0.219 nan 8.150 nan 0.000 0.445 199 L N -1.839 119.450 121.223 0.111 0.000 2.303 199 L HA 0.588 4.925 4.340 -0.005 0.000 0.266 199 L C 0.903 177.830 176.870 0.095 0.000 1.011 199 L CA -0.979 53.928 54.840 0.113 0.000 0.818 199 L CB 1.533 43.646 42.059 0.090 0.000 1.326 199 L HN 0.240 nan 8.230 nan 0.000 0.435 200 G N -0.392 108.454 108.800 0.077 0.000 2.594 200 G HA2 0.045 4.002 3.960 -0.005 0.000 0.243 200 G HA3 0.045 4.002 3.960 -0.005 0.000 0.243 200 G C 0.562 175.495 174.900 0.054 0.000 1.229 200 G CA -0.150 44.992 45.100 0.070 0.000 0.843 200 G HN 0.884 nan 8.290 nan 0.000 0.578 201 E N 0.005 120.243 120.200 0.064 0.000 2.065 201 E HA -0.204 4.142 4.350 -0.005 0.000 0.201 201 E C 2.426 179.024 176.600 -0.003 0.000 1.016 201 E CA 2.037 58.463 56.400 0.042 0.000 0.818 201 E CB -0.114 29.617 29.700 0.051 0.000 0.749 201 E HN 0.517 nan 8.360 nan 0.000 0.453 202 T N 0.404 114.949 114.554 -0.016 0.000 2.788 202 T HA -0.163 4.184 4.350 -0.005 0.000 0.268 202 T C 1.749 176.401 174.700 -0.081 0.000 1.044 202 T CA 1.501 63.571 62.100 -0.050 0.000 1.139 202 T CB -0.158 68.683 68.868 -0.045 0.000 0.867 202 T HN 0.181 nan 8.240 nan 0.000 0.454 203 Q N 0.603 120.370 119.800 -0.054 0.000 2.083 203 Q HA 0.083 4.420 4.340 -0.005 0.000 0.198 203 Q C 2.332 178.291 176.000 -0.068 0.000 0.969 203 Q CA 1.040 56.803 55.803 -0.068 0.000 0.838 203 Q CB -0.240 28.487 28.738 -0.019 0.000 0.900 203 Q HN 0.410 nan 8.270 nan 0.000 0.436 204 R N 0.239 120.720 120.500 -0.032 0.000 2.073 204 R HA -0.120 4.216 4.340 -0.005 0.000 0.234 204 R C 2.022 178.294 176.300 -0.046 0.000 1.134 204 R CA 1.427 57.514 56.100 -0.021 0.000 0.952 204 R CB -0.352 29.935 30.300 -0.023 0.000 0.850 204 R HN 0.282 nan 8.270 nan 0.000 0.433 205 A N 0.527 123.304 122.820 -0.071 0.000 1.933 205 A HA -0.236 4.080 4.320 -0.005 0.000 0.218 205 A C 2.067 179.543 177.584 -0.181 0.000 1.175 205 A CA 1.627 53.605 52.037 -0.098 0.000 0.628 205 A CB -0.551 18.392 19.000 -0.095 0.000 0.814 205 A HN 0.483 nan 8.150 nan 0.000 0.444 206 Q N -0.604 119.033 119.800 -0.272 0.000 2.079 206 Q HA -0.114 4.223 4.340 -0.005 0.000 0.200 206 Q C 1.843 177.487 176.000 -0.593 0.000 0.974 206 Q CA 1.717 57.185 55.803 -0.559 0.000 0.840 206 Q CB -0.500 27.824 28.738 -0.689 0.000 0.898 206 Q HN 0.507 nan 8.270 nan 0.000 0.430 207 L N -0.618 120.459 121.223 -0.243 0.000 2.046 207 L HA -0.092 4.244 4.340 -0.005 0.000 0.208 207 L C 2.088 179.014 176.870 0.093 0.000 1.077 207 L CA 1.522 56.389 54.840 0.046 0.000 0.747 207 L CB -0.730 41.393 42.059 0.108 0.000 0.896 207 L HN 0.156 nan 8.230 nan 0.000 0.432 208 V N -0.707 119.230 119.914 0.039 0.000 2.343 208 V HA -0.302 3.815 4.120 -0.005 0.000 0.247 208 V C 2.482 178.610 176.094 0.057 0.000 1.051 208 V CA 2.205 64.565 62.300 0.100 0.000 1.036 208 V CB -1.034 30.855 31.823 0.111 0.000 0.654 208 V HN 0.545 nan 8.190 nan 0.000 0.451 209 T N -1.263 113.258 114.554 -0.055 0.000 2.720 209 T HA -0.216 4.131 4.350 -0.005 0.000 0.268 209 T C 1.584 176.330 174.700 0.078 0.000 1.037 209 T CA 1.680 63.742 62.100 -0.065 0.000 1.144 209 T CB -0.319 68.435 68.868 -0.191 0.000 0.864 209 T HN 0.505 nan 8.240 nan 0.000 0.444 210 W N 1.366 122.683 121.300 0.029 0.000 2.355 210 W HA 0.086 4.743 4.660 -0.005 0.000 0.309 210 W C 2.135 178.675 176.519 0.035 0.000 1.206 210 W CA 0.264 57.628 57.345 0.032 0.000 1.284 210 W CB -1.347 28.134 29.460 0.035 0.000 1.145 210 W HN 0.286 nan 8.180 nan 0.000 0.502 211 L N 0.167 121.563 121.223 0.288 0.000 2.046 211 L HA -0.216 4.121 4.340 -0.005 0.000 0.208 211 L C 2.367 179.332 176.870 0.158 0.000 1.077 211 L CA 1.428 56.387 54.840 0.198 0.000 0.747 211 L CB -0.852 41.323 42.059 0.193 0.000 0.896 211 L HN -0.098 nan 8.230 nan 0.000 0.432 212 K N -0.136 120.355 120.400 0.151 0.000 2.283 212 K HA -0.072 4.244 4.320 -0.005 0.000 0.202 212 K C 1.761 178.410 176.600 0.081 0.000 1.048 212 K CA 1.049 57.403 56.287 0.111 0.000 0.948 212 K CB -0.220 32.311 32.500 0.053 0.000 0.742 212 K HN 0.378 nan 8.250 nan 0.000 0.458 213 G N 0.963 109.821 108.800 0.096 0.000 3.141 213 G HA2 -0.096 3.861 3.960 -0.005 0.000 0.218 213 G HA3 -0.096 3.861 3.960 -0.005 0.000 0.218 213 G C 0.151 175.060 174.900 0.016 0.000 1.170 213 G CA -0.413 44.729 45.100 0.069 0.000 0.769 213 G HN 0.154 nan 8.290 nan 0.000 0.546 214 N N 0.939 119.651 118.700 0.020 0.000 2.407 214 N HA 0.029 4.766 4.740 -0.005 0.000 0.250 214 N C 1.707 177.160 175.510 -0.095 0.000 1.236 214 N CA 1.052 54.076 53.050 -0.044 0.000 0.879 214 N CB 1.099 39.590 38.487 0.007 0.000 1.088 214 N HN 0.058 nan 8.380 nan 0.000 0.450 215 T N -2.269 112.164 114.554 -0.202 0.000 3.022 215 T HA 0.000 4.347 4.350 -0.005 0.000 0.250 215 T C 1.186 175.834 174.700 -0.088 0.000 1.060 215 T CA 0.741 62.733 62.100 -0.181 0.000 1.013 215 T CB -0.461 68.198 68.868 -0.348 0.000 0.982 215 T HN 0.552 nan 8.240 nan 0.000 0.508 216 T N -1.658 112.857 114.554 -0.064 0.000 3.186 216 T HA 0.457 4.804 4.350 -0.005 0.000 0.257 216 T C 1.552 176.254 174.700 0.003 0.000 1.029 216 T CA 0.157 62.248 62.100 -0.014 0.000 0.916 216 T CB 0.062 68.933 68.868 0.006 0.000 1.041 216 T HN 0.359 nan 8.240 nan 0.000 0.562 217 G N 0.025 108.827 108.800 0.005 0.000 3.192 217 G HA2 0.480 4.436 3.960 -0.005 0.000 0.239 217 G HA3 0.480 4.436 3.960 -0.005 0.000 0.239 217 G C 1.422 176.331 174.900 0.015 0.000 1.084 217 G CA 0.224 45.334 45.100 0.017 0.000 0.784 217 G HN 0.557 nan 8.290 nan 0.000 0.540 218 A N 0.862 123.688 122.820 0.009 0.000 2.076 218 A HA 0.314 4.631 4.320 -0.005 0.000 0.220 218 A C 2.423 180.006 177.584 -0.002 0.000 1.160 218 A CA 1.986 54.027 52.037 0.006 0.000 0.653 218 A CB -0.189 18.815 19.000 0.005 0.000 0.801 218 A HN 0.691 nan 8.150 nan 0.000 0.455 219 A N -1.329 121.490 122.820 -0.002 0.000 2.267 219 A HA 0.432 4.748 4.320 -0.005 0.000 0.213 219 A C 1.680 179.256 177.584 -0.014 0.000 1.192 219 A CA 0.888 52.919 52.037 -0.010 0.000 0.851 219 A CB -0.064 18.931 19.000 -0.007 0.000 0.881 219 A HN 0.404 nan 8.150 nan 0.000 0.494 220 S N -0.586 115.111 115.700 -0.005 0.000 3.997 220 S HA 0.324 4.791 4.470 -0.005 0.000 0.204 220 S C 1.493 176.085 174.600 -0.014 0.000 1.001 220 S CA -0.037 58.160 58.200 -0.005 0.000 1.662 220 S CB -0.474 62.735 63.200 0.015 0.000 0.765 220 S HN 0.293 nan 8.310 nan 0.000 0.681 221 I N 1.690 122.258 120.570 -0.004 0.000 2.145 221 I HA -0.271 3.895 4.170 -0.005 0.000 0.244 221 I C 2.584 178.696 176.117 -0.009 0.000 1.075 221 I CA 1.538 62.832 61.300 -0.009 0.000 1.332 221 I CB -0.355 37.648 38.000 0.004 0.000 1.033 221 I HN 0.347 nan 8.210 nan 0.000 0.410 222 R N 0.505 121.010 120.500 0.009 0.000 2.193 222 R HA -0.108 4.228 4.340 -0.005 0.000 0.229 222 R C 2.275 178.561 176.300 -0.024 0.000 1.110 222 R CA 1.181 57.288 56.100 0.011 0.000 0.988 222 R CB -0.413 29.910 30.300 0.039 0.000 0.871 222 R HN 0.396 nan 8.270 nan 0.000 0.458 223 A N 0.364 123.165 122.820 -0.032 0.000 2.121 223 A HA -0.006 4.310 4.320 -0.005 0.000 0.218 223 A C 2.025 179.562 177.584 -0.078 0.000 1.154 223 A CA 1.378 53.386 52.037 -0.049 0.000 0.679 223 A CB -0.341 18.634 19.000 -0.041 0.000 0.795 223 A HN 0.428 nan 8.150 nan 0.000 0.458 224 G N -0.983 107.764 108.800 -0.088 0.000 3.088 224 G HA2 0.423 4.380 3.960 -0.005 0.000 0.217 224 G HA3 0.423 4.380 3.960 -0.005 0.000 0.217 224 G C 0.317 175.102 174.900 -0.191 0.000 1.159 224 G CA -0.230 44.798 45.100 -0.120 0.000 0.760 224 G HN 0.356 nan 8.290 nan 0.000 0.550 225 L N 0.569 121.666 121.223 -0.210 0.000 2.334 225 L HA 0.420 4.757 4.340 -0.005 0.000 0.272 225 L C -2.206 174.383 176.870 -0.469 0.000 1.020 225 L CA -2.269 52.329 54.840 -0.404 0.000 0.812 225 L CB 1.595 43.526 42.059 -0.213 0.000 1.264 225 L HN -0.187 nan 8.230 nan 0.000 0.439 226 P HA 0.014 nan 4.420 nan 0.000 0.265 226 P C 0.527 177.651 177.300 -0.293 0.000 1.187 226 P CA 0.055 62.807 63.100 -0.580 0.000 0.766 226 P CB 0.502 31.695 31.700 -0.844 0.000 0.820 227 T N 0.181 114.661 114.554 -0.123 0.000 2.833 227 T HA -0.160 4.186 4.350 -0.005 0.000 0.269 227 T C 1.743 176.486 174.700 0.072 0.000 1.054 227 T CA 1.929 64.018 62.100 -0.017 0.000 1.135 227 T CB -0.595 68.266 68.868 -0.011 0.000 0.869 227 T HN 0.608 nan 8.240 nan 0.000 0.466 228 S N -0.476 115.296 115.700 0.119 0.000 2.447 228 S HA -0.064 4.403 4.470 -0.005 0.000 0.233 228 S C 0.386 175.201 174.600 0.358 0.000 1.006 228 S CA 0.044 58.375 58.200 0.219 0.000 0.957 228 S CB -0.554 62.788 63.200 0.238 0.000 0.773 228 S HN 0.439 nan 8.310 nan 0.000 0.507 229 W N 3.317 124.644 121.300 0.045 0.000 2.202 229 W HA 0.527 5.184 4.660 -0.006 0.000 0.332 229 W C 0.754 177.328 176.519 0.091 0.000 1.263 229 W CA -0.948 56.440 57.345 0.073 0.000 1.223 229 W CB -0.039 29.457 29.460 0.060 0.000 1.128 229 W HN 0.179 nan 8.180 nan 0.000 0.573 230 T N -0.343 114.417 114.554 0.345 0.000 2.885 230 T HA 0.936 5.283 4.350 -0.005 0.000 0.285 230 T C -0.564 174.382 174.700 0.410 0.000 1.019 230 T CA -0.745 61.523 62.100 0.279 0.000 1.010 230 T CB 2.211 71.170 68.868 0.151 0.000 1.022 230 T HN 0.726 nan 8.240 nan 0.000 0.466 231 A N 0.775 123.801 122.820 0.343 0.000 2.599 231 A HA 0.964 5.280 4.320 -0.005 0.000 0.290 231 A C -0.334 177.434 177.584 0.307 0.000 1.101 231 A CA -0.635 51.627 52.037 0.376 0.000 0.674 231 A CB 1.337 20.476 19.000 0.232 0.000 1.277 231 A HN 1.497 nan 8.150 nan 0.000 0.419 232 G N 0.181 109.163 108.800 0.305 0.000 2.591 232 G HA2 0.689 4.646 3.960 -0.005 0.000 0.306 232 G HA3 0.689 4.646 3.960 -0.005 0.000 0.306 232 G C -1.534 173.454 174.900 0.147 0.000 1.334 232 G CA 0.101 45.335 45.100 0.224 0.000 0.981 232 G HN 1.100 nan 8.290 nan 0.000 0.491 233 D N -0.259 120.209 120.400 0.114 0.000 2.615 233 D HA 0.551 5.188 4.640 -0.005 0.000 0.267 233 D C -1.441 174.909 176.300 0.084 0.000 1.236 233 D CA -0.846 53.207 54.000 0.087 0.000 0.839 233 D CB 2.543 43.384 40.800 0.069 0.000 1.380 233 D HN 0.343 nan 8.370 nan 0.000 0.433 234 K N 0.635 121.085 120.400 0.083 0.000 2.541 234 K HA 0.400 4.717 4.320 -0.005 0.000 0.250 234 K C -0.720 175.936 176.600 0.093 0.000 0.950 234 K CA -0.314 56.025 56.287 0.086 0.000 0.805 234 K CB 1.454 34.015 32.500 0.102 0.000 1.166 234 K HN 0.590 nan 8.250 nan 0.000 0.430 235 T N -0.041 114.560 114.554 0.078 0.000 2.847 235 T HA 0.802 5.149 4.350 -0.005 0.000 0.279 235 T C 0.389 175.142 174.700 0.088 0.000 0.984 235 T CA -0.604 61.544 62.100 0.081 0.000 0.988 235 T CB 1.485 70.386 68.868 0.055 0.000 1.040 235 T HN 0.573 nan 8.240 nan 0.000 0.528 236 G N -0.703 108.148 108.800 0.085 0.000 2.719 236 G HA2 0.546 4.502 3.960 -0.005 0.000 0.298 236 G HA3 0.546 4.502 3.960 -0.005 0.000 0.298 236 G C -1.375 173.553 174.900 0.048 0.000 1.411 236 G CA -0.740 44.398 45.100 0.064 0.000 0.991 236 G HN 0.860 nan 8.290 nan 0.000 0.509 237 S N -0.236 115.480 115.700 0.027 0.000 2.572 237 S HA 0.887 5.354 4.470 -0.005 0.000 0.274 237 S C -0.029 174.577 174.600 0.010 0.000 1.150 237 S CA 0.216 58.427 58.200 0.018 0.000 0.944 237 S CB 1.433 64.630 63.200 -0.006 0.000 1.071 237 S HN 1.787 nan 8.310 nan 0.000 0.479 241 Y N 0.652 120.928 120.300 -0.039 0.000 3.929 241 Y HA -0.118 4.428 4.550 -0.006 0.000 0.225 241 Y C 1.266 177.128 175.900 -0.063 0.000 1.200 241 Y CA 1.378 59.444 58.100 -0.056 0.000 1.791 241 Y CB -1.646 36.771 38.460 -0.073 0.000 1.561 241 Y HN 0.831 nan 8.280 nan 0.000 0.657 242 G N 0.233 109.053 108.800 0.033 0.000 2.321 242 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.287 242 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.287 242 G C 0.223 175.162 174.900 0.065 0.000 1.018 242 G CA 0.569 45.697 45.100 0.046 0.000 0.855 242 G HN 0.559 nan 8.290 nan 0.000 0.507 243 T N 1.292 115.882 114.554 0.060 0.000 2.817 243 T HA 0.453 4.799 4.350 -0.005 0.000 0.295 243 T C 0.507 175.266 174.700 0.099 0.000 0.958 243 T CA 1.000 63.135 62.100 0.058 0.000 1.157 243 T CB 0.823 69.712 68.868 0.034 0.000 0.898 243 T HN 0.319 nan 8.240 nan 0.000 0.536 244 T N 5.682 120.342 114.554 0.178 0.000 2.906 244 T HA 0.444 4.791 4.350 -0.005 0.000 0.302 244 T C -0.374 174.449 174.700 0.205 0.000 1.002 244 T CA -0.977 61.237 62.100 0.190 0.000 0.988 244 T CB 0.738 69.758 68.868 0.253 0.000 0.972 244 T HN 0.420 nan 8.240 nan 0.000 0.447 245 N N 1.964 120.758 118.700 0.157 0.000 2.380 245 N HA 0.761 5.498 4.740 -0.005 0.000 0.290 245 N C -1.450 174.171 175.510 0.185 0.000 1.236 245 N CA -0.701 52.486 53.050 0.229 0.000 0.780 245 N CB 2.198 40.814 38.487 0.215 0.000 1.438 245 N HN 0.581 nan 8.380 nan 0.000 0.491 246 D N 0.093 120.613 120.400 0.200 0.000 2.836 246 D HA 0.429 5.065 4.640 -0.005 0.000 0.215 246 D C -1.350 174.989 176.300 0.066 0.000 1.255 246 D CA -0.475 53.594 54.000 0.115 0.000 0.822 246 D CB 1.331 42.169 40.800 0.063 0.000 1.656 246 D HN 0.490 nan 8.370 nan 0.000 0.511 247 I N -0.097 120.510 120.570 0.063 0.000 2.498 247 I HA 0.985 5.152 4.170 -0.005 0.000 0.290 247 I C -1.175 174.954 176.117 0.021 0.000 1.032 247 I CA -0.770 60.537 61.300 0.011 0.000 1.073 247 I CB 1.931 39.949 38.000 0.031 0.000 1.251 247 I HN 0.414 nan 8.210 nan 0.000 0.426 248 A N 5.105 127.919 122.820 -0.011 0.000 2.539 248 A HA 0.831 5.148 4.320 -0.005 0.000 0.296 248 A C -1.388 176.159 177.584 -0.063 0.000 1.073 248 A CA -0.668 51.366 52.037 -0.004 0.000 0.700 248 A CB 2.134 21.142 19.000 0.013 0.000 1.296 248 A HN 0.569 nan 8.150 nan 0.000 0.405 249 V N 2.144 122.006 119.914 -0.087 0.000 2.384 249 V HA 0.503 4.620 4.120 -0.005 0.000 0.287 249 V C -0.547 175.314 176.094 -0.388 0.000 1.020 249 V CA -0.091 62.028 62.300 -0.303 0.000 0.850 249 V CB 1.021 32.647 31.823 -0.328 0.000 0.987 249 V HN 0.674 nan 8.190 nan 0.000 0.436 250 I N 3.740 124.017 120.570 -0.488 0.000 2.509 250 I HA 0.440 4.607 4.170 -0.005 0.000 0.293 250 I C -0.791 175.036 176.117 -0.482 0.000 1.020 250 I CA -0.394 60.749 61.300 -0.261 0.000 1.088 250 I CB 2.245 40.229 38.000 -0.027 0.000 1.267 250 I HN 0.522 nan 8.210 nan 0.000 0.430 251 W N 6.642 127.907 121.300 -0.058 0.000 2.347 251 W HA 0.340 4.997 4.660 -0.005 0.000 0.321 251 W C -2.567 173.765 176.519 -0.313 0.000 0.971 251 W CA -1.563 55.692 57.345 -0.149 0.000 1.508 251 W CB 1.169 30.576 29.460 -0.089 0.000 1.299 251 W HN 0.167 nan 8.180 nan 0.000 0.399 255 G N 3.284 112.032 108.800 -0.087 0.000 2.166 255 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.260 255 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.260 255 G C -0.147 174.708 174.900 -0.076 0.000 0.986 255 G CA 1.117 46.182 45.100 -0.059 0.000 0.683 255 G HN 0.645 nan 8.290 nan 0.000 0.527 256 R N -1.075 119.351 120.500 -0.123 0.000 2.855 256 R HA 0.844 5.180 4.340 -0.005 0.000 0.266 256 R C 0.222 176.457 176.300 -0.108 0.000 1.034 256 R CA -0.448 55.582 56.100 -0.118 0.000 0.944 256 R CB 0.635 30.846 30.300 -0.149 0.000 1.219 256 R HN 0.952 nan 8.270 nan 0.000 0.474 257 A N 1.994 124.758 122.820 -0.093 0.000 2.466 257 A HA 0.336 4.652 4.320 -0.005 0.000 0.238 257 A C -1.927 175.552 177.584 -0.175 0.000 1.074 257 A CA -0.981 51.003 52.037 -0.087 0.000 0.774 257 A CB -0.502 18.454 19.000 -0.073 0.000 1.015 257 A HN 0.552 nan 8.150 nan 0.000 0.498 258 P HA 0.333 nan 4.420 nan 0.000 0.272 258 P C -0.821 176.264 177.300 -0.359 0.000 1.230 258 P CA 0.126 62.938 63.100 -0.478 0.000 0.788 258 P CB 0.515 31.730 31.700 -0.808 0.000 0.949 259 L N 0.435 121.430 121.223 -0.381 0.000 2.319 259 L HA 0.629 4.966 4.340 -0.005 0.000 0.267 259 L C -0.194 176.520 176.870 -0.260 0.000 1.011 259 L CA -1.294 53.400 54.840 -0.243 0.000 0.818 259 L CB 2.016 43.982 42.059 -0.154 0.000 1.316 259 L HN 0.049 nan 8.230 nan 0.000 0.432 260 V N 2.687 122.496 119.914 -0.175 0.000 2.487 260 V HA 0.531 4.648 4.120 -0.005 0.000 0.298 260 V C -0.845 175.186 176.094 -0.106 0.000 1.028 260 V CA -0.477 61.733 62.300 -0.151 0.000 0.860 260 V CB 2.143 33.887 31.823 -0.130 0.000 0.991 260 V HN 0.452 nan 8.190 nan 0.000 0.427 261 L N 6.086 127.252 121.223 -0.094 0.000 2.436 261 L HA 0.790 5.127 4.340 -0.005 0.000 0.268 261 L C -1.003 175.802 176.870 -0.108 0.000 0.974 261 L CA -0.164 54.626 54.840 -0.084 0.000 0.826 261 L CB 2.185 44.214 42.059 -0.052 0.000 1.291 261 L HN 0.418 nan 8.230 nan 0.000 0.406 262 V N 3.078 122.896 119.914 -0.161 0.000 2.495 262 V HA 0.727 4.844 4.120 -0.005 0.000 0.298 262 V C -0.331 175.587 176.094 -0.294 0.000 1.031 262 V CA -0.227 61.903 62.300 -0.284 0.000 0.871 262 V CB 2.051 33.616 31.823 -0.429 0.000 0.988 262 V HN 0.862 nan 8.190 nan 0.000 0.432 263 T N 1.708 116.105 114.554 -0.261 0.000 2.906 263 T HA 0.659 5.006 4.350 -0.005 0.000 0.302 263 T C -1.235 173.451 174.700 -0.023 0.000 1.002 263 T CA -0.594 61.416 62.100 -0.149 0.000 0.988 263 T CB 0.728 69.562 68.868 -0.058 0.000 0.972 263 T HN 0.271 nan 8.240 nan 0.000 0.447 264 Y N 2.463 122.630 120.300 -0.221 0.000 2.409 264 Y HA 0.798 5.345 4.550 -0.005 0.000 0.339 264 Y C -0.689 175.149 175.900 -0.103 0.000 1.033 264 Y CA -2.398 55.537 58.100 -0.276 0.000 1.094 264 Y CB 1.898 39.926 38.460 -0.721 0.000 1.210 264 Y HN 0.813 nan 8.280 nan 0.000 0.456 265 F N 1.441 121.445 119.950 0.089 0.000 2.588 265 F HA 0.590 5.115 4.527 -0.004 0.000 0.314 265 F C -0.905 175.010 175.800 0.192 0.000 1.134 265 F CA -0.436 57.655 58.000 0.152 0.000 0.961 265 F CB 2.011 41.068 39.000 0.096 0.000 1.239 265 F HN 0.390 nan 8.300 nan 0.000 0.448 266 T N 4.706 118.980 114.554 -0.468 0.000 2.900 266 T HA 0.577 4.924 4.350 -0.005 0.000 0.303 266 T C -1.419 172.941 174.700 -0.567 0.000 1.142 266 T CA -0.355 61.526 62.100 -0.365 0.000 1.007 266 T CB 1.759 70.582 68.868 -0.074 0.000 1.156 266 T HN 0.750 nan 8.240 nan 0.000 0.490 267 Q N 2.020 121.647 119.800 -0.288 0.000 2.445 267 Q HA 0.405 4.742 4.340 -0.005 0.000 0.281 267 Q C -1.879 174.143 176.000 0.037 0.000 1.101 267 Q CA -2.205 53.494 55.803 -0.172 0.000 0.833 267 Q CB 1.875 30.546 28.738 -0.112 0.000 1.416 267 Q HN 0.327 nan 8.270 nan 0.000 0.451 268 P HA -0.105 nan 4.420 nan 0.000 0.219 268 P C -0.388 177.032 177.300 0.200 0.000 1.150 268 P CA 1.113 64.278 63.100 0.108 0.000 0.814 268 P CB 0.403 32.134 31.700 0.052 0.000 0.787 269 Q N -0.055 119.797 119.800 0.088 0.000 2.256 269 Q HA 0.104 4.441 4.340 -0.005 0.000 0.254 269 Q C 1.141 176.948 176.000 -0.322 0.000 0.916 269 Q CA -0.033 55.742 55.803 -0.048 0.000 0.932 269 Q CB 1.196 29.903 28.738 -0.052 0.000 1.207 269 Q HN 0.223 nan 8.270 nan 0.000 0.426 270 Q N 2.694 122.066 119.800 -0.713 0.000 2.112 270 Q HA -0.224 4.113 4.340 -0.005 0.000 0.206 270 Q C 0.732 176.402 176.000 -0.550 0.000 0.987 270 Q CA 2.052 57.124 55.803 -1.218 0.000 0.858 270 Q CB 0.279 28.498 28.738 -0.864 0.000 0.905 270 Q HN 0.647 nan 8.270 nan 0.000 0.420 271 N N -0.340 118.180 118.700 -0.300 0.000 2.313 271 N HA 0.134 4.871 4.740 -0.005 0.000 0.207 271 N C -0.553 174.895 175.510 -0.103 0.000 1.141 271 N CA 0.462 53.413 53.050 -0.165 0.000 0.830 271 N CB -0.074 38.343 38.487 -0.116 0.000 1.008 271 N HN 0.211 nan 8.380 nan 0.000 0.481 272 A N 1.025 123.784 122.820 -0.101 0.000 2.520 272 A HA 0.127 4.444 4.320 -0.005 0.000 0.235 272 A C 0.768 178.349 177.584 -0.005 0.000 1.065 272 A CA -0.446 51.572 52.037 -0.032 0.000 0.764 272 A CB 0.009 19.006 19.000 -0.006 0.000 1.002 272 A HN 0.594 nan 8.150 nan 0.000 0.502 273 E N 1.589 121.801 120.200 0.020 0.000 2.392 273 E HA 0.325 4.672 4.350 -0.005 0.000 0.259 273 E C 0.062 176.700 176.600 0.065 0.000 1.108 273 E CA 0.052 56.470 56.400 0.030 0.000 0.916 273 E CB 0.546 30.265 29.700 0.032 0.000 0.989 273 E HN 0.664 nan 8.360 nan 0.000 0.432 274 S N 2.502 118.235 115.700 0.055 0.000 2.579 274 S HA 0.223 4.690 4.470 -0.005 0.000 0.275 274 S C 0.231 174.889 174.600 0.097 0.000 1.345 274 S CA -0.786 57.463 58.200 0.082 0.000 1.031 274 S CB 0.805 64.033 63.200 0.046 0.000 0.892 274 S HN 0.542 nan 8.310 nan 0.000 0.529 275 R N 1.486 122.068 120.500 0.136 0.000 2.738 275 R HA 0.266 4.602 4.340 -0.005 0.000 0.280 275 R C 0.701 176.994 176.300 -0.012 0.000 1.456 275 R CA -0.217 55.922 56.100 0.065 0.000 1.612 275 R CB 0.122 30.481 30.300 0.098 0.000 1.286 275 R HN 0.764 nan 8.270 nan 0.000 0.660 276 R N 0.653 121.154 120.500 0.002 0.000 2.152 276 R HA -0.141 4.196 4.340 -0.005 0.000 0.232 276 R C 1.405 177.670 176.300 -0.058 0.000 1.117 276 R CA 1.834 57.925 56.100 -0.015 0.000 0.981 276 R CB 0.112 30.411 30.300 -0.001 0.000 0.870 276 R HN 0.442 nan 8.270 nan 0.000 0.451 277 D N 0.403 120.761 120.400 -0.070 0.000 2.178 277 D HA -0.129 4.508 4.640 -0.005 0.000 0.201 277 D C 1.692 177.907 176.300 -0.140 0.000 0.980 277 D CA 1.011 54.958 54.000 -0.088 0.000 0.842 277 D CB -0.237 40.519 40.800 -0.074 0.000 0.948 277 D HN 0.091 nan 8.370 nan 0.000 0.472 278 V N 1.243 121.024 119.914 -0.222 0.000 2.427 278 V HA -0.200 3.916 4.120 -0.005 0.000 0.248 278 V C 2.799 178.741 176.094 -0.253 0.000 1.051 278 V CA 1.017 63.112 62.300 -0.343 0.000 1.048 278 V CB -0.463 30.905 31.823 -0.758 0.000 0.666 278 V HN 0.221 nan 8.190 nan 0.000 0.456 279 L N 0.095 121.210 121.223 -0.180 0.000 2.056 279 L HA -0.112 4.225 4.340 -0.005 0.000 0.207 279 L C 2.782 179.599 176.870 -0.087 0.000 1.078 279 L CA 1.549 56.328 54.840 -0.100 0.000 0.749 279 L CB -0.961 41.075 42.059 -0.038 0.000 0.901 279 L HN 0.352 nan 8.230 nan 0.000 0.433 280 A N -0.289 122.481 122.820 -0.084 0.000 1.902 280 A HA -0.197 4.120 4.320 -0.005 0.000 0.217 280 A C 2.536 180.065 177.584 -0.092 0.000 1.181 280 A CA 2.154 54.144 52.037 -0.077 0.000 0.623 280 A CB -0.635 18.323 19.000 -0.070 0.000 0.818 280 A HN 0.361 nan 8.150 nan 0.000 0.443 281 S N -0.332 115.303 115.700 -0.107 0.000 2.382 281 S HA -0.027 4.440 4.470 -0.005 0.000 0.228 281 S C 2.290 176.824 174.600 -0.109 0.000 1.027 281 S CA 1.155 59.289 58.200 -0.109 0.000 0.991 281 S CB -0.424 62.703 63.200 -0.121 0.000 0.823 281 S HN 0.794 nan 8.310 nan 0.000 0.469 282 A N 1.489 124.239 122.820 -0.117 0.000 1.898 282 A HA 0.132 4.449 4.320 -0.005 0.000 0.216 282 A C 2.344 179.879 177.584 -0.082 0.000 1.181 282 A CA 1.656 53.629 52.037 -0.107 0.000 0.620 282 A CB -1.043 17.893 19.000 -0.107 0.000 0.819 282 A HN 0.511 nan 8.150 nan 0.000 0.442 283 A N -0.442 122.334 122.820 -0.074 0.000 1.933 283 A HA -0.146 4.171 4.320 -0.005 0.000 0.218 283 A C 2.231 179.772 177.584 -0.073 0.000 1.175 283 A CA 1.691 53.693 52.037 -0.058 0.000 0.628 283 A CB -0.464 18.506 19.000 -0.050 0.000 0.814 283 A HN 0.546 nan 8.150 nan 0.000 0.444 284 R N -0.383 120.062 120.500 -0.093 0.000 2.081 284 R HA -0.054 4.282 4.340 -0.005 0.000 0.235 284 R C 1.902 178.150 176.300 -0.086 0.000 1.131 284 R CA 1.588 57.623 56.100 -0.109 0.000 0.960 284 R CB -0.368 29.868 30.300 -0.106 0.000 0.856 284 R HN 0.555 nan 8.270 nan 0.000 0.436 285 I N 0.586 121.111 120.570 -0.075 0.000 2.179 285 I HA -0.301 3.865 4.170 -0.005 0.000 0.242 285 I C 2.062 178.155 176.117 -0.039 0.000 1.088 285 I CA 0.902 62.165 61.300 -0.061 0.000 1.357 285 I CB -0.185 37.770 38.000 -0.075 0.000 1.051 285 I HN 0.215 nan 8.210 nan 0.000 0.409 286 I N 0.978 121.529 120.570 -0.032 0.000 2.179 286 I HA -0.280 3.886 4.170 -0.005 0.000 0.242 286 I C 2.828 178.966 176.117 0.034 0.000 1.088 286 I CA 1.814 63.113 61.300 -0.001 0.000 1.357 286 I CB -1.476 36.526 38.000 0.002 0.000 1.051 286 I HN 0.196 nan 8.210 nan 0.000 0.409 287 A N 1.118 123.950 122.820 0.020 0.000 1.933 287 A HA -0.205 4.112 4.320 -0.005 0.000 0.218 287 A C 2.187 179.797 177.584 0.043 0.000 1.175 287 A CA 1.704 53.771 52.037 0.050 0.000 0.628 287 A CB -0.632 18.252 19.000 -0.192 0.000 0.814 287 A HN 0.679 nan 8.150 nan 0.000 0.444 288 E N -0.981 119.211 120.200 -0.013 0.000 2.299 288 E HA 0.049 4.395 4.350 -0.005 0.000 0.193 288 E C 1.547 178.157 176.600 0.017 0.000 0.998 288 E CA 0.764 57.160 56.400 -0.007 0.000 0.851 288 E CB -0.409 29.270 29.700 -0.035 0.000 0.795 288 E HN 0.387 nan 8.360 nan 0.000 0.492 289 G N 1.257 110.068 108.800 0.018 0.000 3.088 289 G HA2 0.157 4.114 3.960 -0.005 0.000 0.212 289 G HA3 0.157 4.114 3.960 -0.005 0.000 0.212 289 G C 0.380 175.301 174.900 0.036 0.000 1.173 289 G CA -0.350 44.761 45.100 0.020 0.000 0.779 289 G HN 0.072 nan 8.290 nan 0.000 0.540 290 L N 0.000 121.261 121.223 0.064 0.000 2.949 290 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 290 L CA 0.000 54.885 54.840 0.075 0.000 0.813 290 L CB 0.000 42.145 42.059 0.143 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502