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 1otu_1_B DATA FIRST_RESID 18 DATA SEQUENCE RRQLIRQLLE RDKTPLAILF MAAVVGTLVG LAAVAFDKGV AWLQNQRMGA DATA SEQUENCE LVHTADNYPL LLTVAFLCSA VLAMFGYFLV RKYAPEAGGS GIPEIEGALE DATA SEQUENCE DQRPVRWWRV LPVKFFGGLG TLGGGMVLGR QGPTVQIGGN IGRMVLDIFR DATA SEQUENCE LKGDEARHTL LATGAAAGLA AAFNAPLAGI LFIIEEMRPQ FRYTLISIKA DATA SEQUENCE VFIGVIMSTI MYRIFNHEVA LIDVGKLSDA PLNTLWLYLI LGIIFGIFGP DATA SEQUENCE IFNKWVLGMQ DLLHRVHGGN ITKWVLMGGA IGGLCGLLGF VAPATSGGGF DATA SEQUENCE NLIPIATAGN FSMGMLVFIF VARVITTLLC FSSGAPGGIF APMLALGTVL DATA SEQUENCE GTAFGMVAVE LFPQYHLEAG TFAIAGMGAL LAASIRAPLT GIILVLEMTD DATA SEQUENCE NYQLILPMII TGLGATLLAQ FTGGKPLYSA ILARTLAKQE A 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.293 176.300 -0.011 0.000 0.893 18 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 18 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 19 R N 2.095 122.589 120.500 -0.010 0.000 2.140 19 R HA -0.194 4.144 4.340 -0.003 0.000 0.250 19 R C 2.080 178.373 176.300 -0.012 0.000 1.150 19 R CA 2.719 58.814 56.100 -0.010 0.000 0.966 19 R CB -0.573 29.722 30.300 -0.008 0.000 0.869 19 R HN 0.495 nan 8.270 nan 0.000 0.445 20 Q N -0.061 119.730 119.800 -0.015 0.000 1.975 20 Q HA -0.229 4.109 4.340 -0.003 0.000 0.205 20 Q C 2.157 178.144 176.000 -0.022 0.000 0.990 20 Q CA 2.264 58.055 55.803 -0.019 0.000 0.845 20 Q CB -0.425 28.298 28.738 -0.024 0.000 0.913 20 Q HN 0.523 nan 8.270 nan 0.000 0.420 21 L N 0.575 121.784 121.223 -0.024 0.000 1.991 21 L HA -0.275 4.063 4.340 -0.003 0.000 0.221 21 L C 2.408 179.267 176.870 -0.017 0.000 1.079 21 L CA 1.876 56.701 54.840 -0.024 0.000 0.778 21 L CB -0.423 41.624 42.059 -0.021 0.000 0.893 21 L HN 0.446 nan 8.230 nan 0.000 0.437 22 I N -0.646 119.916 120.570 -0.013 0.000 2.381 22 I HA -0.364 3.804 4.170 -0.003 0.000 0.255 22 I C 2.624 178.736 176.117 -0.010 0.000 1.140 22 I CA 1.414 62.708 61.300 -0.010 0.000 1.404 22 I CB -0.413 37.582 38.000 -0.008 0.000 1.075 22 I HN 0.342 nan 8.210 nan 0.000 0.433 23 R N -0.110 120.383 120.500 -0.012 0.000 2.140 23 R HA -0.020 4.319 4.340 -0.003 0.000 0.213 23 R C 2.279 178.572 176.300 -0.011 0.000 1.059 23 R CA 0.500 56.593 56.100 -0.010 0.000 1.000 23 R CB 0.021 30.315 30.300 -0.011 0.000 0.910 23 R HN 0.441 nan 8.270 nan 0.000 0.455 24 Q N 0.451 120.241 119.800 -0.016 0.000 2.079 24 Q HA -0.092 4.246 4.340 -0.003 0.000 0.200 24 Q C 2.144 178.137 176.000 -0.011 0.000 0.974 24 Q CA 1.091 56.883 55.803 -0.019 0.000 0.840 24 Q CB 0.063 28.781 28.738 -0.034 0.000 0.898 24 Q HN 0.312 nan 8.270 nan 0.000 0.430 25 L N 0.477 121.694 121.223 -0.010 0.000 1.955 25 L HA -0.230 4.108 4.340 -0.003 0.000 0.213 25 L C 2.215 179.083 176.870 -0.003 0.000 1.072 25 L CA 1.215 56.052 54.840 -0.005 0.000 0.755 25 L CB -0.619 41.436 42.059 -0.006 0.000 0.888 25 L HN 0.288 nan 8.230 nan 0.000 0.432 26 L N -0.419 120.801 121.223 -0.004 0.000 2.651 26 L HA -0.171 4.167 4.340 -0.003 0.000 0.236 26 L C 1.156 178.025 176.870 -0.002 0.000 1.173 26 L CA 0.506 55.344 54.840 -0.004 0.000 0.843 26 L CB -0.412 41.644 42.059 -0.005 0.000 0.964 26 L HN 0.249 nan 8.230 nan 0.000 0.454 27 E N -0.245 119.955 120.200 -0.001 0.000 2.869 27 E HA 0.181 4.529 4.350 -0.003 0.000 0.207 27 E C 0.199 176.803 176.600 0.008 0.000 0.986 27 E CA -0.136 56.266 56.400 0.002 0.000 1.131 27 E CB 0.346 30.046 29.700 0.000 0.000 1.098 27 E HN 0.164 nan 8.360 nan 0.000 0.459 28 R N 0.165 120.670 120.500 0.008 0.000 2.546 28 R HA 0.145 4.483 4.340 -0.003 0.000 0.266 28 R C -0.046 176.262 176.300 0.013 0.000 1.086 28 R CA -0.187 55.922 56.100 0.015 0.000 1.160 28 R CB 0.472 30.780 30.300 0.013 0.000 1.138 28 R HN 0.014 nan 8.270 nan 0.000 0.567 29 D N 0.762 121.172 120.400 0.018 0.000 2.782 29 D HA -0.186 4.453 4.640 -0.003 0.000 0.231 29 D C -1.094 175.211 176.300 0.009 0.000 1.163 29 D CA 1.307 55.312 54.000 0.010 0.000 0.680 29 D CB -0.476 40.320 40.800 -0.006 0.000 1.062 29 D HN 0.324 nan 8.370 nan 0.000 0.425 30 K N 0.609 121.019 120.400 0.016 0.000 2.300 30 K HA 0.311 4.629 4.320 -0.003 0.000 0.264 30 K C -0.491 176.122 176.600 0.022 0.000 1.083 30 K CA -0.350 55.946 56.287 0.015 0.000 0.958 30 K CB 1.112 33.620 32.500 0.012 0.000 1.318 30 K HN -0.000 nan 8.250 nan 0.000 0.448 31 T N 3.500 118.067 114.554 0.022 0.000 2.770 31 T HA 0.258 4.606 4.350 -0.003 0.000 0.283 31 T C -2.416 172.301 174.700 0.029 0.000 0.988 31 T CA -1.888 60.230 62.100 0.030 0.000 0.957 31 T CB 1.177 70.064 68.868 0.032 0.000 0.930 31 T HN 0.221 nan 8.240 nan 0.000 0.443 32 P HA -0.005 nan 4.420 nan 0.000 0.257 32 P C 1.088 178.410 177.300 0.037 0.000 1.162 32 P CA -0.076 63.040 63.100 0.028 0.000 0.762 32 P CB 0.419 32.136 31.700 0.028 0.000 0.753 33 L N 3.977 125.217 121.223 0.029 0.000 2.137 33 L HA -0.298 4.040 4.340 -0.003 0.000 0.213 33 L C 1.964 178.876 176.870 0.070 0.000 1.085 33 L CA 2.127 56.993 54.840 0.043 0.000 0.760 33 L CB -0.482 41.584 42.059 0.012 0.000 0.893 33 L HN 0.439 nan 8.230 nan 0.000 0.434 34 A N 0.039 122.885 122.820 0.043 0.000 1.902 34 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 34 A C 2.134 179.786 177.584 0.113 0.000 1.181 34 A CA 1.954 54.025 52.037 0.057 0.000 0.623 34 A CB -0.695 18.318 19.000 0.021 0.000 0.818 34 A HN 0.533 nan 8.150 nan 0.000 0.443 35 I N -0.267 120.355 120.570 0.087 0.000 2.110 35 I HA -0.255 3.913 4.170 -0.003 0.000 0.236 35 I C 2.423 178.596 176.117 0.095 0.000 1.068 35 I CA 1.255 62.607 61.300 0.085 0.000 1.333 35 I CB -0.427 37.611 38.000 0.063 0.000 1.054 35 I HN 0.312 nan 8.210 nan 0.000 0.402 36 L N -0.130 121.148 121.223 0.090 0.000 2.010 36 L HA -0.312 4.026 4.340 -0.003 0.000 0.219 36 L C 2.642 179.568 176.870 0.094 0.000 1.077 36 L CA 1.744 56.633 54.840 0.083 0.000 0.773 36 L CB -0.958 41.150 42.059 0.081 0.000 0.892 36 L HN 0.227 nan 8.230 nan 0.000 0.436 37 F N -0.142 119.810 119.950 0.004 0.000 2.202 37 F HA -0.246 4.279 4.527 -0.003 0.000 0.301 37 F C 2.472 178.275 175.800 0.006 0.000 1.082 37 F CA 1.376 59.374 58.000 -0.003 0.000 1.313 37 F CB 0.001 38.985 39.000 -0.026 0.000 1.024 37 F HN -0.000 nan 8.300 nan 0.000 0.495 38 M N -0.142 119.508 119.600 0.085 0.000 2.193 38 M HA 0.023 4.502 4.480 -0.003 0.000 0.265 38 M C 2.600 178.881 176.300 -0.031 0.000 1.071 38 M CA 1.346 56.670 55.300 0.041 0.000 1.140 38 M CB -1.814 30.870 32.600 0.139 0.000 1.369 38 M HN 0.243 nan 8.290 nan 0.000 0.423 39 A N 0.504 123.317 122.820 -0.010 0.000 1.986 39 A HA -0.077 4.241 4.320 -0.003 0.000 0.220 39 A C 2.407 179.955 177.584 -0.060 0.000 1.171 39 A CA 2.150 54.178 52.037 -0.016 0.000 0.640 39 A CB -0.829 18.180 19.000 0.014 0.000 0.811 39 A HN 0.480 nan 8.150 nan 0.000 0.451 40 A N -0.498 122.247 122.820 -0.125 0.000 1.873 40 A HA 0.015 4.334 4.320 -0.003 0.000 0.215 40 A C 2.208 179.680 177.584 -0.186 0.000 1.186 40 A CA 1.777 53.711 52.037 -0.172 0.000 0.616 40 A CB -0.978 17.852 19.000 -0.283 0.000 0.823 40 A HN 0.492 nan 8.150 nan 0.000 0.442 41 V N -0.220 119.546 119.914 -0.247 0.000 2.343 41 V HA -0.228 3.890 4.120 -0.003 0.000 0.247 41 V C 2.508 178.550 176.094 -0.085 0.000 1.051 41 V CA 1.878 64.082 62.300 -0.161 0.000 1.036 41 V CB -1.115 30.649 31.823 -0.097 0.000 0.654 41 V HN 0.347 nan 8.190 nan 0.000 0.451 42 V N 1.271 121.142 119.914 -0.072 0.000 2.216 42 V HA -0.181 3.938 4.120 -0.003 0.000 0.243 42 V C 2.771 178.827 176.094 -0.065 0.000 1.044 42 V CA 2.394 64.654 62.300 -0.066 0.000 0.995 42 V CB -1.706 30.087 31.823 -0.050 0.000 0.633 42 V HN 0.561 nan 8.190 nan 0.000 0.446 43 G N -0.316 108.452 108.800 -0.053 0.000 2.624 43 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.221 43 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.221 43 G C 1.629 176.507 174.900 -0.036 0.000 1.169 43 G CA 2.090 47.166 45.100 -0.039 0.000 0.771 43 G HN 0.480 nan 8.290 nan 0.000 0.598 44 T N 1.315 115.843 114.554 -0.042 0.000 2.544 44 T HA -0.189 4.159 4.350 -0.003 0.000 0.264 44 T C 2.344 177.024 174.700 -0.034 0.000 1.096 44 T CA 1.507 63.591 62.100 -0.027 0.000 1.181 44 T CB -0.481 68.363 68.868 -0.039 0.000 0.864 44 T HN 0.065 nan 8.240 nan 0.000 0.415 45 L N 0.655 121.844 121.223 -0.058 0.000 2.010 45 L HA -0.163 4.176 4.340 -0.003 0.000 0.219 45 L C 2.714 179.528 176.870 -0.095 0.000 1.077 45 L CA 1.424 56.215 54.840 -0.082 0.000 0.773 45 L CB -1.278 40.718 42.059 -0.105 0.000 0.892 45 L HN 0.121 nan 8.230 nan 0.000 0.436 46 V N -0.180 119.681 119.914 -0.088 0.000 2.250 46 V HA -0.368 3.750 4.120 -0.003 0.000 0.253 46 V C 2.492 178.548 176.094 -0.063 0.000 1.065 46 V CA 2.170 64.418 62.300 -0.088 0.000 1.039 46 V CB -1.481 30.301 31.823 -0.068 0.000 0.647 46 V HN 0.654 nan 8.190 nan 0.000 0.446 47 G N 0.114 108.899 108.800 -0.025 0.000 2.679 47 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.217 47 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.217 47 G C 1.365 176.256 174.900 -0.016 0.000 1.267 47 G CA 1.245 46.358 45.100 0.021 0.000 0.799 47 G HN 0.350 nan 8.290 nan 0.000 0.606 48 L N 1.355 122.547 121.223 -0.051 0.000 2.123 48 L HA -0.257 4.082 4.340 -0.003 0.000 0.217 48 L C 3.269 180.038 176.870 -0.168 0.000 1.081 48 L CA 2.258 57.010 54.840 -0.148 0.000 0.772 48 L CB -1.801 40.185 42.059 -0.120 0.000 0.890 48 L HN 0.397 nan 8.230 nan 0.000 0.437 49 A N -0.134 122.599 122.820 -0.145 0.000 1.832 49 A HA -0.063 4.256 4.320 -0.003 0.000 0.214 49 A C 2.573 180.124 177.584 -0.054 0.000 1.200 49 A CA 2.006 53.935 52.037 -0.180 0.000 0.610 49 A CB -0.960 17.899 19.000 -0.236 0.000 0.842 49 A HN 0.383 nan 8.150 nan 0.000 0.444 50 A N -0.583 122.223 122.820 -0.024 0.000 1.971 50 A HA -0.132 4.186 4.320 -0.003 0.000 0.222 50 A C 2.236 179.910 177.584 0.151 0.000 1.182 50 A CA 2.317 54.396 52.037 0.071 0.000 0.649 50 A CB -1.187 17.839 19.000 0.044 0.000 0.818 50 A HN 0.455 nan 8.150 nan 0.000 0.458 51 V N -0.446 119.508 119.914 0.067 0.000 2.216 51 V HA -0.227 3.891 4.120 -0.003 0.000 0.243 51 V C 3.053 179.152 176.094 0.009 0.000 1.044 51 V CA 2.092 64.399 62.300 0.012 0.000 0.995 51 V CB -1.502 30.189 31.823 -0.221 0.000 0.633 51 V HN 0.646 nan 8.190 nan 0.000 0.446 52 A N -0.586 122.210 122.820 -0.039 0.000 1.997 52 A HA -0.297 4.021 4.320 -0.003 0.000 0.221 52 A C 2.088 179.792 177.584 0.201 0.000 1.172 52 A CA 2.430 54.487 52.037 0.034 0.000 0.645 52 A CB -0.794 18.217 19.000 0.018 0.000 0.813 52 A HN 0.547 nan 8.150 nan 0.000 0.454 53 F N 1.084 121.126 119.950 0.154 0.000 2.014 53 F HA -0.156 4.369 4.527 -0.003 0.000 0.295 53 F C 1.960 177.767 175.800 0.010 0.000 1.145 53 F CA 2.116 60.208 58.000 0.152 0.000 1.178 53 F CB -0.828 38.281 39.000 0.182 0.000 0.972 53 F HN 0.349 nan 8.300 nan 0.000 0.476 54 D N 0.183 120.605 120.400 0.038 0.000 2.149 54 D HA -0.215 4.423 4.640 -0.003 0.000 0.194 54 D C 2.047 178.304 176.300 -0.073 0.000 1.001 54 D CA 1.576 55.533 54.000 -0.071 0.000 0.849 54 D CB -0.088 40.763 40.800 0.084 0.000 0.939 54 D HN 0.129 nan 8.370 nan 0.000 0.449 55 K N -0.124 120.262 120.400 -0.022 0.000 2.002 55 K HA -0.022 4.296 4.320 -0.003 0.000 0.209 55 K C 2.281 178.876 176.600 -0.008 0.000 1.048 55 K CA 1.279 57.563 56.287 -0.005 0.000 0.930 55 K CB -1.132 31.362 32.500 -0.011 0.000 0.714 55 K HN 0.294 nan 8.250 nan 0.000 0.438 56 G N 1.493 110.246 108.800 -0.078 0.000 2.459 56 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.217 56 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.217 56 G C 1.774 176.612 174.900 -0.103 0.000 1.183 56 G CA 1.223 46.243 45.100 -0.134 0.000 0.776 56 G HN 0.110 nan 8.290 nan 0.000 0.552 57 V N 1.861 121.620 119.914 -0.258 0.000 2.231 57 V HA -0.268 3.850 4.120 -0.003 0.000 0.250 57 V C 3.363 179.410 176.094 -0.079 0.000 1.058 57 V CA 2.525 64.672 62.300 -0.255 0.000 1.022 57 V CB -1.267 30.306 31.823 -0.415 0.000 0.640 57 V HN 0.547 nan 8.190 nan 0.000 0.445 58 A N -0.969 121.824 122.820 -0.045 0.000 1.859 58 A HA -0.358 3.960 4.320 -0.003 0.000 0.218 58 A C 1.965 179.592 177.584 0.071 0.000 1.209 58 A CA 2.524 54.566 52.037 0.008 0.000 0.639 58 A CB -1.427 17.586 19.000 0.021 0.000 0.835 58 A HN 0.745 nan 8.150 nan 0.000 0.450 59 W N 0.415 121.662 121.300 -0.088 0.000 2.255 59 W HA -0.322 4.336 4.660 -0.003 0.000 0.318 59 W C 1.832 178.303 176.519 -0.081 0.000 1.277 59 W CA 2.506 59.806 57.345 -0.075 0.000 1.286 59 W CB -0.252 29.163 29.460 -0.074 0.000 1.132 59 W HN 0.348 nan 8.180 nan 0.000 0.504 60 L N -0.679 120.752 121.223 0.345 0.000 2.049 60 L HA -0.180 4.158 4.340 -0.003 0.000 0.203 60 L C 2.538 179.403 176.870 -0.009 0.000 1.074 60 L CA 1.411 56.377 54.840 0.210 0.000 0.749 60 L CB -1.338 40.816 42.059 0.159 0.000 0.907 60 L HN -0.061 nan 8.230 nan 0.000 0.439 61 Q N -0.030 119.759 119.800 -0.019 0.000 2.376 61 Q HA -0.231 4.107 4.340 -0.003 0.000 0.211 61 Q C 1.789 177.734 176.000 -0.091 0.000 0.986 61 Q CA 1.440 57.213 55.803 -0.050 0.000 0.886 61 Q CB -0.334 28.381 28.738 -0.039 0.000 0.927 61 Q HN 0.523 nan 8.270 nan 0.000 0.457 62 N N -0.301 118.317 118.700 -0.136 0.000 2.176 62 N HA -0.176 4.563 4.740 -0.003 0.000 0.187 62 N C 1.612 176.967 175.510 -0.259 0.000 1.043 62 N CA 0.479 53.405 53.050 -0.207 0.000 0.851 62 N CB 0.182 38.494 38.487 -0.292 0.000 1.018 62 N HN 0.023 nan 8.380 nan 0.000 0.436 63 Q N 1.220 120.796 119.800 -0.372 0.000 2.156 63 Q HA -0.116 4.222 4.340 -0.003 0.000 0.211 63 Q C 1.264 177.145 176.000 -0.198 0.000 0.995 63 Q CA 1.536 57.132 55.803 -0.345 0.000 0.877 63 Q CB -0.343 28.179 28.738 -0.361 0.000 0.920 63 Q HN 0.359 nan 8.270 nan 0.000 0.416 64 R N -0.766 119.646 120.500 -0.147 0.000 2.387 64 R HA -0.042 4.296 4.340 -0.003 0.000 0.203 64 R C 0.902 177.120 176.300 -0.137 0.000 1.121 64 R CA 0.423 56.456 56.100 -0.111 0.000 1.129 64 R CB -0.032 30.222 30.300 -0.077 0.000 0.905 64 R HN 0.284 nan 8.270 nan 0.000 0.477 65 M N -2.214 117.293 119.600 -0.156 0.000 2.777 65 M HA 0.138 4.616 4.480 -0.003 0.000 0.244 65 M C 1.829 178.047 176.300 -0.137 0.000 1.457 65 M CA 0.714 55.915 55.300 -0.164 0.000 1.174 65 M CB -0.647 31.861 32.600 -0.153 0.000 1.321 65 M HN 0.123 nan 8.290 nan 0.000 0.546 66 G N 0.091 108.808 108.800 -0.138 0.000 3.094 66 G HA2 0.299 4.257 3.960 -0.003 0.000 0.208 66 G HA3 0.299 4.257 3.960 -0.003 0.000 0.208 66 G C 1.095 175.949 174.900 -0.077 0.000 1.189 66 G CA 0.976 46.015 45.100 -0.101 0.000 0.856 66 G HN 0.461 nan 8.290 nan 0.000 0.510 67 A N -0.144 122.618 122.820 -0.096 0.000 2.080 67 A HA 0.417 4.735 4.320 -0.003 0.000 0.211 67 A C 2.117 179.670 177.584 -0.051 0.000 1.708 67 A CA 0.095 52.072 52.037 -0.100 0.000 0.825 67 A CB -0.244 18.692 19.000 -0.107 0.000 1.261 67 A HN 0.188 nan 8.150 nan 0.000 0.573 68 L N -0.072 121.091 121.223 -0.099 0.000 1.971 68 L HA -0.212 4.126 4.340 -0.003 0.000 0.215 68 L C 2.499 179.329 176.870 -0.067 0.000 1.072 68 L CA 1.841 56.605 54.840 -0.126 0.000 0.758 68 L CB -0.653 41.181 42.059 -0.375 0.000 0.889 68 L HN 0.312 nan 8.230 nan 0.000 0.433 69 V N -0.327 119.532 119.914 -0.091 0.000 2.380 69 V HA -0.353 3.765 4.120 -0.003 0.000 0.251 69 V C 2.655 178.767 176.094 0.031 0.000 1.063 69 V CA 2.233 64.510 62.300 -0.040 0.000 1.055 69 V CB -0.742 31.047 31.823 -0.056 0.000 0.657 69 V HN 0.597 nan 8.190 nan 0.000 0.455 70 H N 0.877 119.916 119.070 -0.053 0.000 2.387 70 H HA -0.106 4.448 4.556 -0.003 0.000 0.299 70 H C 1.743 177.063 175.328 -0.013 0.000 1.090 70 H CA 1.991 58.020 56.048 -0.032 0.000 1.332 70 H CB -0.202 29.538 29.762 -0.036 0.000 1.386 70 H HN 0.627 nan 8.280 nan 0.000 0.516 71 T N -2.325 112.372 114.554 0.238 0.000 3.313 71 T HA 0.601 4.949 4.350 -0.003 0.000 0.263 71 T C 1.098 175.861 174.700 0.106 0.000 0.983 71 T CA 0.041 62.246 62.100 0.175 0.000 0.963 71 T CB -0.036 68.939 68.868 0.177 0.000 1.141 71 T HN 0.348 nan 8.240 nan 0.000 0.526 72 A N 1.320 124.188 122.820 0.079 0.000 2.238 72 A HA 0.152 4.471 4.320 -0.003 0.000 0.208 72 A C 1.814 179.467 177.584 0.116 0.000 1.177 72 A CA 0.742 52.843 52.037 0.105 0.000 0.804 72 A CB -0.254 18.788 19.000 0.070 0.000 0.823 72 A HN 0.735 nan 8.150 nan 0.000 0.482 73 D N 0.012 120.462 120.400 0.083 0.000 2.146 73 D HA -0.100 4.538 4.640 -0.003 0.000 0.209 73 D C 0.819 177.181 176.300 0.103 0.000 0.973 73 D CA 0.499 54.545 54.000 0.077 0.000 0.860 73 D CB -0.835 39.989 40.800 0.041 0.000 1.015 73 D HN 0.218 nan 8.370 nan 0.000 0.465 74 N N 0.144 118.900 118.700 0.094 0.000 2.421 74 N HA -0.071 4.667 4.740 -0.003 0.000 0.260 74 N C 0.359 175.946 175.510 0.129 0.000 1.173 74 N CA -0.220 52.892 53.050 0.104 0.000 0.960 74 N CB -0.004 38.529 38.487 0.077 0.000 1.273 74 N HN 0.136 nan 8.380 nan 0.000 0.497 75 Y N 6.737 127.066 120.300 0.049 0.000 2.014 75 Y HA -0.151 4.397 4.550 -0.003 0.000 0.272 75 Y C -0.936 174.987 175.900 0.039 0.000 1.164 75 Y CA 2.193 60.318 58.100 0.042 0.000 1.114 75 Y CB -1.092 37.371 38.460 0.004 0.000 0.961 75 Y HN 0.485 nan 8.280 nan 0.000 0.489 76 P HA -0.200 nan 4.420 nan 0.000 0.218 76 P C 1.634 178.924 177.300 -0.017 0.000 1.146 76 P CA 1.517 64.650 63.100 0.054 0.000 0.813 76 P CB -0.143 31.624 31.700 0.113 0.000 0.778 77 L N -1.538 119.694 121.223 0.015 0.000 2.141 77 L HA -0.105 4.233 4.340 -0.003 0.000 0.209 77 L C 1.981 178.863 176.870 0.020 0.000 1.094 77 L CA 1.578 56.433 54.840 0.026 0.000 0.763 77 L CB -1.136 40.955 42.059 0.053 0.000 0.908 77 L HN -0.085 nan 8.230 nan 0.000 0.437 78 L N -1.667 119.552 121.223 -0.007 0.000 1.938 78 L HA -0.207 4.132 4.340 -0.003 0.000 0.212 78 L C 2.293 179.181 176.870 0.030 0.000 1.085 78 L CA 0.882 55.756 54.840 0.056 0.000 0.760 78 L CB -0.767 41.359 42.059 0.111 0.000 0.888 78 L HN 0.126 nan 8.230 nan 0.000 0.433 79 L N -0.226 120.901 121.223 -0.160 0.000 2.386 79 L HA -0.298 4.041 4.340 -0.003 0.000 0.220 79 L C 2.352 179.232 176.870 0.016 0.000 1.115 79 L CA 1.686 56.451 54.840 -0.125 0.000 0.780 79 L CB -1.653 40.240 42.059 -0.275 0.000 0.902 79 L HN 0.487 nan 8.230 nan 0.000 0.442 80 T N -0.165 114.396 114.554 0.011 0.000 2.739 80 T HA -0.080 4.269 4.350 -0.003 0.000 0.249 80 T C 1.845 176.611 174.700 0.110 0.000 1.050 80 T CA 1.438 63.559 62.100 0.036 0.000 1.165 80 T CB -0.191 68.682 68.868 0.008 0.000 0.872 80 T HN 0.341 nan 8.240 nan 0.000 0.411 81 V N 0.697 120.660 119.914 0.081 0.000 3.026 81 V HA 0.223 4.341 4.120 -0.003 0.000 0.265 81 V C 2.009 178.163 176.094 0.100 0.000 1.121 81 V CA 1.314 63.661 62.300 0.078 0.000 1.142 81 V CB -1.337 30.505 31.823 0.031 0.000 0.730 81 V HN 0.407 nan 8.190 nan 0.000 0.503 82 A N -1.651 121.254 122.820 0.141 0.000 2.302 82 A HA 0.422 4.741 4.320 -0.003 0.000 0.219 82 A C 1.563 179.262 177.584 0.191 0.000 1.243 82 A CA 0.759 52.893 52.037 0.161 0.000 0.856 82 A CB -0.408 18.751 19.000 0.264 0.000 0.893 82 A HN 0.739 nan 8.150 nan 0.000 0.491 83 F N -1.094 118.880 119.950 0.039 0.000 2.421 83 F HA 0.251 4.776 4.527 -0.003 0.000 0.270 83 F C 1.428 177.247 175.800 0.033 0.000 0.894 83 F CA 0.302 58.325 58.000 0.037 0.000 1.128 83 F CB -0.132 38.886 39.000 0.029 0.000 1.011 83 F HN 0.050 nan 8.300 nan 0.000 0.788 84 L N 0.320 121.791 121.223 0.414 0.000 2.013 84 L HA -0.317 4.021 4.340 -0.003 0.000 0.212 84 L C 2.489 179.407 176.870 0.081 0.000 1.073 84 L CA 1.853 56.851 54.840 0.264 0.000 0.753 84 L CB -1.330 40.840 42.059 0.185 0.000 0.890 84 L HN 0.345 nan 8.230 nan 0.000 0.432 85 C N -0.636 118.693 119.300 0.048 0.000 2.413 85 C HA -0.154 4.304 4.460 -0.003 0.000 0.277 85 C C 3.038 178.015 174.990 -0.022 0.000 1.228 85 C CA 1.258 60.280 59.018 0.008 0.000 1.731 85 C CB -0.773 26.965 27.740 -0.003 0.000 2.042 85 C HN 0.501 nan 8.230 nan 0.000 0.468 86 S N 0.435 116.099 115.700 -0.060 0.000 2.507 86 S HA 0.039 4.507 4.470 -0.003 0.000 0.235 86 S C 1.797 176.319 174.600 -0.131 0.000 0.988 86 S CA 0.917 59.065 58.200 -0.087 0.000 0.944 86 S CB -0.200 62.935 63.200 -0.109 0.000 0.762 86 S HN 0.718 nan 8.310 nan 0.000 0.526 87 A N 0.877 123.592 122.820 -0.174 0.000 1.887 87 A HA 0.170 4.489 4.320 -0.003 0.000 0.210 87 A C 2.178 179.762 177.584 0.000 0.000 1.221 87 A CA 0.545 52.485 52.037 -0.162 0.000 0.635 87 A CB -0.757 18.114 19.000 -0.214 0.000 0.881 87 A HN 0.288 nan 8.150 nan 0.000 0.456 88 V N 0.832 120.765 119.914 0.033 0.000 2.324 88 V HA -0.291 3.827 4.120 -0.003 0.000 0.250 88 V C 2.561 178.722 176.094 0.111 0.000 1.060 88 V CA 2.091 64.436 62.300 0.074 0.000 1.042 88 V CB -0.869 30.988 31.823 0.056 0.000 0.650 88 V HN 0.515 nan 8.190 nan 0.000 0.450 89 L N -0.323 120.945 121.223 0.075 0.000 2.023 89 L HA -0.058 4.280 4.340 -0.003 0.000 0.205 89 L C 2.845 179.834 176.870 0.199 0.000 1.073 89 L CA 1.425 56.328 54.840 0.105 0.000 0.745 89 L CB -1.051 41.022 42.059 0.024 0.000 0.900 89 L HN 0.343 nan 8.230 nan 0.000 0.435 90 A N 0.371 123.281 122.820 0.149 0.000 1.915 90 A HA -0.307 4.012 4.320 -0.003 0.000 0.220 90 A C 2.317 180.139 177.584 0.397 0.000 1.198 90 A CA 2.337 54.516 52.037 0.236 0.000 0.647 90 A CB -0.634 18.483 19.000 0.196 0.000 0.825 90 A HN 0.357 nan 8.150 nan 0.000 0.456 91 M N -2.288 117.477 119.600 0.275 0.000 2.084 91 M HA -0.123 4.355 4.480 -0.003 0.000 0.259 91 M C 2.200 178.695 176.300 0.325 0.000 1.072 91 M CA 2.213 57.666 55.300 0.255 0.000 1.107 91 M CB -0.745 31.937 32.600 0.138 0.000 1.299 91 M HN 0.521 nan 8.290 nan 0.000 0.413 92 F N 1.298 121.350 119.950 0.171 0.000 2.167 92 F HA -0.235 4.290 4.527 -0.003 0.000 0.301 92 F C 1.891 177.775 175.800 0.139 0.000 1.066 92 F CA 1.748 59.856 58.000 0.180 0.000 1.285 92 F CB -0.728 38.330 39.000 0.097 0.000 1.032 92 F HN 0.095 nan 8.300 nan 0.000 0.495 93 G N -0.917 108.035 108.800 0.253 0.000 2.496 93 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.214 93 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.214 93 G C 1.339 176.181 174.900 -0.096 0.000 1.234 93 G CA 0.816 45.937 45.100 0.035 0.000 0.807 93 G HN 0.452 nan 8.290 nan 0.000 0.543 94 Y N 0.122 120.377 120.300 -0.074 0.000 2.139 94 Y HA -0.188 4.361 4.550 -0.003 0.000 0.282 94 Y C 2.391 178.246 175.900 -0.076 0.000 1.179 94 Y CA 1.559 59.559 58.100 -0.166 0.000 1.161 94 Y CB -0.663 37.681 38.460 -0.192 0.000 0.970 94 Y HN 0.252 nan 8.280 nan 0.000 0.511 95 F N 0.097 120.029 119.950 -0.030 0.000 2.000 95 F HA -0.301 4.225 4.527 -0.003 0.000 0.296 95 F C 1.933 177.660 175.800 -0.123 0.000 1.159 95 F CA 0.764 58.718 58.000 -0.077 0.000 1.183 95 F CB -0.351 38.575 39.000 -0.124 0.000 0.959 95 F HN -0.095 nan 8.300 nan 0.000 0.490 96 L N 0.779 121.721 121.223 -0.467 0.000 2.671 96 L HA -0.201 4.137 4.340 -0.003 0.000 0.236 96 L C 1.531 178.250 176.870 -0.250 0.000 1.178 96 L CA 0.745 55.224 54.840 -0.602 0.000 0.829 96 L CB -1.412 40.221 42.059 -0.710 0.000 0.956 96 L HN 0.245 nan 8.230 nan 0.000 0.455 97 V N -1.640 118.189 119.914 -0.141 0.000 2.854 97 V HA 0.013 4.132 4.120 -0.003 0.000 0.236 97 V C 2.308 178.362 176.094 -0.066 0.000 1.157 97 V CA 0.168 62.394 62.300 -0.124 0.000 1.187 97 V CB -0.133 31.558 31.823 -0.220 0.000 0.949 97 V HN 0.261 nan 8.190 nan 0.000 0.488 98 R N 1.112 121.590 120.500 -0.037 0.000 2.148 98 R HA -0.072 4.266 4.340 -0.003 0.000 0.227 98 R C 1.818 178.171 176.300 0.088 0.000 1.103 98 R CA 0.993 57.107 56.100 0.022 0.000 0.983 98 R CB -0.284 30.068 30.300 0.086 0.000 0.874 98 R HN 0.298 nan 8.270 nan 0.000 0.451 99 K N -0.862 119.623 120.400 0.143 0.000 2.358 99 K HA 0.090 4.408 4.320 -0.003 0.000 0.197 99 K C 0.075 176.518 176.600 -0.263 0.000 1.025 99 K CA 0.373 56.680 56.287 0.032 0.000 1.104 99 K CB 0.461 33.089 32.500 0.214 0.000 0.855 99 K HN 0.065 nan 8.250 nan 0.000 0.531 100 Y N -2.126 118.095 120.300 -0.131 0.000 2.491 100 Y HA 0.451 5.000 4.550 -0.003 0.000 0.276 100 Y C -0.356 175.462 175.900 -0.137 0.000 1.041 100 Y CA -0.324 57.691 58.100 -0.141 0.000 1.191 100 Y CB 1.495 39.838 38.460 -0.195 0.000 1.365 100 Y HN -0.021 nan 8.280 nan 0.000 0.566 101 A N -0.049 122.773 122.820 0.003 0.000 2.913 101 A HA 0.462 4.780 4.320 -0.003 0.000 0.284 101 A C -2.566 174.972 177.584 -0.077 0.000 1.273 101 A CA -0.664 51.334 52.037 -0.064 0.000 0.899 101 A CB 0.112 19.058 19.000 -0.091 0.000 1.444 101 A HN -0.048 nan 8.150 nan 0.000 0.586 102 P HA -0.205 nan 4.420 nan 0.000 0.221 102 P C 1.327 178.584 177.300 -0.072 0.000 1.145 102 P CA 1.779 64.844 63.100 -0.059 0.000 0.795 102 P CB 0.218 31.914 31.700 -0.007 0.000 0.775 103 E N -0.561 119.594 120.200 -0.075 0.000 2.274 103 E HA -0.082 4.267 4.350 -0.003 0.000 0.194 103 E C 1.845 178.392 176.600 -0.089 0.000 0.996 103 E CA 0.862 57.217 56.400 -0.075 0.000 0.840 103 E CB -0.790 28.862 29.700 -0.080 0.000 0.772 103 E HN 0.121 nan 8.360 nan 0.000 0.491 104 A N 2.615 125.372 122.820 -0.105 0.000 1.824 104 A HA 0.054 4.372 4.320 -0.003 0.000 0.215 104 A C 1.816 179.327 177.584 -0.123 0.000 1.209 104 A CA 0.960 52.932 52.037 -0.108 0.000 0.614 104 A CB -1.609 17.322 19.000 -0.116 0.000 0.852 104 A HN 0.354 nan 8.150 nan 0.000 0.447 105 G N -0.759 107.937 108.800 -0.173 0.000 2.572 105 G HA2 0.421 4.379 3.960 -0.003 0.000 0.254 105 G HA3 0.421 4.379 3.960 -0.003 0.000 0.254 105 G C 0.913 175.702 174.900 -0.184 0.000 0.688 105 G CA 0.711 45.676 45.100 -0.224 0.000 1.025 105 G HN 2.117 nan 8.290 nan 0.000 0.313 106 G N 1.033 109.712 108.800 -0.201 0.000 2.582 106 G HA2 0.111 4.069 3.960 -0.003 0.000 0.222 106 G HA3 0.111 4.069 3.960 -0.003 0.000 0.222 106 G C 1.184 176.144 174.900 0.100 0.000 1.311 106 G CA 0.697 45.653 45.100 -0.239 0.000 0.915 106 G HN 2.038 nan 8.290 nan 0.000 0.528 107 S N -0.691 115.235 115.700 0.377 0.000 2.426 107 S HA 0.255 4.723 4.470 -0.003 0.000 0.220 107 S C 2.391 177.052 174.600 0.102 0.000 1.040 107 S CA 3.855 62.248 58.200 0.321 0.000 1.094 107 S CB -0.649 62.648 63.200 0.162 0.000 1.072 107 S HN 2.913 nan 8.310 nan 0.000 0.415 108 G N -0.377 108.435 108.800 0.021 0.000 2.367 108 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.181 108 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.181 108 G C 0.855 175.749 174.900 -0.009 0.000 1.000 108 G CA 0.253 45.347 45.100 -0.010 0.000 0.693 108 G HN 0.523 nan 8.290 nan 0.000 0.480 109 I N 1.322 121.882 120.570 -0.017 0.000 2.500 109 I HA 0.013 4.181 4.170 -0.003 0.000 0.252 109 I C -0.165 175.937 176.117 -0.025 0.000 1.142 109 I CA 0.831 62.151 61.300 0.033 0.000 1.451 109 I CB -0.583 37.540 38.000 0.204 0.000 1.093 109 I HN 0.084 nan 8.210 nan 0.000 0.430 110 P HA -0.158 nan 4.420 nan 0.000 0.216 110 P C 1.355 178.640 177.300 -0.024 0.000 1.150 110 P CA 1.287 64.343 63.100 -0.074 0.000 0.837 110 P CB 0.034 31.676 31.700 -0.096 0.000 0.786 111 E N -0.312 119.871 120.200 -0.029 0.000 2.001 111 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 111 E C 2.145 178.740 176.600 -0.009 0.000 0.994 111 E CA 0.999 57.387 56.400 -0.019 0.000 0.815 111 E CB -1.105 28.577 29.700 -0.030 0.000 0.770 111 E HN 0.127 nan 8.360 nan 0.000 0.453 112 I N 1.602 122.169 120.570 -0.005 0.000 2.181 112 I HA -0.302 3.867 4.170 -0.003 0.000 0.247 112 I C 2.487 178.597 176.117 -0.012 0.000 1.081 112 I CA 1.509 62.807 61.300 -0.002 0.000 1.340 112 I CB -1.130 36.876 38.000 0.010 0.000 1.036 112 I HN 0.312 nan 8.210 nan 0.000 0.417 113 E N 0.645 120.844 120.200 -0.001 0.000 2.204 113 E HA -0.157 4.191 4.350 -0.003 0.000 0.195 113 E C 2.279 178.870 176.600 -0.015 0.000 0.990 113 E CA 1.253 57.645 56.400 -0.013 0.000 0.821 113 E CB -0.130 29.587 29.700 0.027 0.000 0.750 113 E HN 0.516 nan 8.360 nan 0.000 0.477 114 G N 0.514 109.313 108.800 -0.002 0.000 2.408 114 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.213 114 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.213 114 G C 1.645 176.543 174.900 -0.003 0.000 1.177 114 G CA 0.479 45.581 45.100 0.004 0.000 0.802 114 G HN 0.353 nan 8.290 nan 0.000 0.533 115 A N 0.423 123.243 122.820 -0.001 0.000 2.139 115 A HA 0.056 4.374 4.320 -0.003 0.000 0.221 115 A C 2.325 179.904 177.584 -0.007 0.000 1.159 115 A CA 1.024 53.069 52.037 0.013 0.000 0.662 115 A CB -0.320 18.693 19.000 0.020 0.000 0.796 115 A HN 0.387 nan 8.150 nan 0.000 0.463 116 L N -1.061 120.121 121.223 -0.068 0.000 2.044 116 L HA -0.114 4.224 4.340 -0.003 0.000 0.205 116 L C 2.232 178.952 176.870 -0.250 0.000 1.075 116 L CA 1.292 56.008 54.840 -0.207 0.000 0.747 116 L CB -0.472 41.457 42.059 -0.218 0.000 0.903 116 L HN 0.420 nan 8.230 nan 0.000 0.435 117 E N -0.214 119.927 120.200 -0.100 0.000 2.516 117 E HA -0.123 4.226 4.350 -0.003 0.000 0.199 117 E C -0.530 176.101 176.600 0.052 0.000 1.069 117 E CA 0.170 56.558 56.400 -0.020 0.000 0.876 117 E CB 0.068 29.779 29.700 0.019 0.000 0.843 117 E HN 0.360 nan 8.360 nan 0.000 0.530 118 D N 0.777 121.214 120.400 0.061 0.000 2.767 118 D HA -0.139 4.499 4.640 -0.003 0.000 0.239 118 D C 0.235 176.572 176.300 0.061 0.000 1.103 118 D CA 0.432 54.488 54.000 0.093 0.000 0.710 118 D CB -0.806 40.074 40.800 0.135 0.000 1.084 118 D HN 0.252 nan 8.370 nan 0.000 0.435 119 Q N -0.624 119.202 119.800 0.042 0.000 2.171 119 Q HA 0.173 4.511 4.340 -0.003 0.000 0.218 119 Q C 0.467 176.483 176.000 0.028 0.000 0.822 119 Q CA 0.295 56.118 55.803 0.032 0.000 0.987 119 Q CB 1.163 29.916 28.738 0.024 0.000 1.144 119 Q HN 0.289 nan 8.270 nan 0.000 0.494 120 R N 0.027 120.545 120.500 0.031 0.000 2.680 120 R HA 0.584 4.922 4.340 -0.003 0.000 0.269 120 R C -2.733 173.590 176.300 0.038 0.000 1.026 120 R CA -1.671 54.444 56.100 0.025 0.000 0.889 120 R CB 0.642 30.948 30.300 0.010 0.000 1.241 120 R HN -0.108 nan 8.270 nan 0.000 0.463 121 P HA 0.418 nan 4.420 nan 0.000 0.283 121 P C -0.617 176.700 177.300 0.029 0.000 1.278 121 P CA -0.755 62.381 63.100 0.059 0.000 0.834 121 P CB 0.922 32.665 31.700 0.073 0.000 1.150 122 V N 1.850 121.806 119.914 0.069 0.000 2.205 122 V HA 0.238 4.356 4.120 -0.003 0.000 0.263 122 V C 0.763 176.792 176.094 -0.108 0.000 1.138 122 V CA -0.351 61.974 62.300 0.042 0.000 1.059 122 V CB -0.547 31.364 31.823 0.147 0.000 1.232 122 V HN 0.422 nan 8.190 nan 0.000 0.469 123 R N 3.431 123.666 120.500 -0.441 0.000 4.559 123 R HA -0.008 4.331 4.340 -0.003 0.000 0.177 123 R C 1.581 177.066 176.300 -1.358 0.000 1.875 123 R CA -0.082 55.174 56.100 -1.406 0.000 1.509 123 R CB -0.073 29.644 30.300 -0.971 0.000 1.395 123 R HN 0.925 nan 8.270 nan 0.000 0.830 124 W N 1.119 121.915 121.300 -0.840 0.000 2.335 124 W HA -0.256 4.403 4.660 -0.003 0.000 0.311 124 W C 0.877 177.197 176.519 -0.331 0.000 1.213 124 W CA 0.830 57.947 57.345 -0.381 0.000 1.274 124 W CB -1.212 28.204 29.460 -0.072 0.000 1.148 124 W HN 0.488 nan 8.180 nan 0.000 0.498 125 W N 1.622 122.460 121.300 -0.770 0.000 2.504 125 W HA 0.031 4.689 4.660 -0.003 0.000 0.257 125 W C 1.995 178.397 176.519 -0.195 0.000 1.225 125 W CA 1.261 58.220 57.345 -0.643 0.000 1.205 125 W CB -1.051 27.771 29.460 -1.064 0.000 1.137 125 W HN -0.139 nan 8.180 nan 0.000 0.612 126 R N 0.190 120.260 120.500 -0.717 0.000 2.086 126 R HA 0.040 4.378 4.340 -0.003 0.000 0.194 126 R C 2.304 178.473 176.300 -0.219 0.000 1.312 126 R CA 0.802 56.662 56.100 -0.400 0.000 1.145 126 R CB -0.663 29.324 30.300 -0.521 0.000 1.050 126 R HN 0.075 nan 8.270 nan 0.000 0.479 127 V N 3.013 122.763 119.914 -0.274 0.000 2.233 127 V HA -0.362 3.757 4.120 -0.003 0.000 0.252 127 V C 2.496 178.550 176.094 -0.065 0.000 1.063 127 V CA 2.076 64.285 62.300 -0.151 0.000 1.032 127 V CB -0.851 30.881 31.823 -0.152 0.000 0.645 127 V HN 0.293 nan 8.190 nan 0.000 0.446 128 L N 0.622 121.830 121.223 -0.023 0.000 1.980 128 L HA -0.206 4.132 4.340 -0.003 0.000 0.232 128 L C 0.579 177.478 176.870 0.048 0.000 1.092 128 L CA 2.785 57.623 54.840 -0.003 0.000 0.808 128 L CB -2.434 39.653 42.059 0.047 0.000 0.908 128 L HN 0.362 nan 8.230 nan 0.000 0.442 129 P HA -0.138 nan 4.420 nan 0.000 0.216 129 P C 1.880 179.351 177.300 0.286 0.000 1.150 129 P CA 1.539 64.823 63.100 0.307 0.000 0.837 129 P CB -0.023 31.849 31.700 0.286 0.000 0.786 130 V N 1.046 121.011 119.914 0.085 0.000 2.223 130 V HA -0.239 3.880 4.120 -0.003 0.000 0.244 130 V C 2.841 178.945 176.094 0.017 0.000 1.045 130 V CA 2.487 64.785 62.300 -0.002 0.000 1.000 130 V CB -1.224 30.563 31.823 -0.061 0.000 0.635 130 V HN 0.084 nan 8.190 nan 0.000 0.445 131 K N -0.253 120.142 120.400 -0.008 0.000 2.032 131 K HA -0.177 4.141 4.320 -0.003 0.000 0.209 131 K C 1.813 178.420 176.600 0.012 0.000 1.048 131 K CA 1.718 57.985 56.287 -0.033 0.000 0.927 131 K CB -0.676 31.774 32.500 -0.082 0.000 0.712 131 K HN 0.404 nan 8.250 nan 0.000 0.441 132 F N -0.253 119.594 119.950 -0.171 0.000 1.980 132 F HA -0.248 4.277 4.527 -0.003 0.000 0.298 132 F C 1.676 177.460 175.800 -0.027 0.000 1.255 132 F CA 1.723 59.585 58.000 -0.231 0.000 1.179 132 F CB -0.498 38.254 39.000 -0.414 0.000 0.957 132 F HN 0.012 nan 8.300 nan 0.000 0.507 133 F N 1.273 121.180 119.950 -0.072 0.000 2.135 133 F HA -0.235 4.291 4.527 -0.003 0.000 0.300 133 F C 2.496 178.346 175.800 0.083 0.000 1.074 133 F CA 1.361 59.307 58.000 -0.090 0.000 1.262 133 F CB -1.728 37.326 39.000 0.089 0.000 1.013 133 F HN 0.233 nan 8.300 nan 0.000 0.489 134 G N -0.162 108.761 108.800 0.204 0.000 2.639 134 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.216 134 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.216 134 G C 2.063 177.020 174.900 0.096 0.000 1.267 134 G CA 0.907 46.059 45.100 0.088 0.000 0.801 134 G HN 0.526 nan 8.290 nan 0.000 0.592 135 G N 0.140 108.992 108.800 0.087 0.000 2.501 135 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.220 135 G HA3 -0.076 3.882 3.960 -0.003 0.000 0.220 135 G C 1.726 176.684 174.900 0.097 0.000 1.114 135 G CA 0.742 45.917 45.100 0.126 0.000 0.757 135 G HN 0.333 nan 8.290 nan 0.000 0.559 136 L N 0.981 122.244 121.223 0.067 0.000 2.127 136 L HA 0.084 4.422 4.340 -0.003 0.000 0.211 136 L C 2.813 179.636 176.870 -0.079 0.000 1.089 136 L CA 1.837 56.594 54.840 -0.139 0.000 0.757 136 L CB -0.421 41.491 42.059 -0.244 0.000 0.899 136 L HN 0.227 nan 8.230 nan 0.000 0.434 137 G N -2.149 106.675 108.800 0.041 0.000 2.447 137 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.211 137 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.211 137 G C 1.555 176.479 174.900 0.039 0.000 1.184 137 G CA 0.856 45.994 45.100 0.064 0.000 0.813 137 G HN 0.415 nan 8.290 nan 0.000 0.540 138 T N 0.792 115.364 114.554 0.030 0.000 2.635 138 T HA -0.099 4.249 4.350 -0.003 0.000 0.267 138 T C 2.415 177.111 174.700 -0.008 0.000 1.040 138 T CA 1.375 63.475 62.100 0.000 0.000 1.156 138 T CB -0.442 68.387 68.868 -0.066 0.000 0.863 138 T HN 0.135 nan 8.240 nan 0.000 0.430 139 L N 1.093 122.297 121.223 -0.032 0.000 2.007 139 L HA 0.175 4.513 4.340 -0.003 0.000 0.205 139 L C 3.238 180.058 176.870 -0.083 0.000 1.073 139 L CA 1.308 56.106 54.840 -0.069 0.000 0.744 139 L CB -1.222 40.757 42.059 -0.132 0.000 0.898 139 L HN 0.476 nan 8.230 nan 0.000 0.435 140 G N -0.693 108.041 108.800 -0.110 0.000 2.601 140 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.214 140 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.214 140 G C 1.320 176.197 174.900 -0.039 0.000 1.132 140 G CA 0.834 45.885 45.100 -0.081 0.000 0.761 140 G HN 0.542 nan 8.290 nan 0.000 0.550 141 G N -0.988 107.794 108.800 -0.030 0.000 2.641 141 G HA2 0.399 4.357 3.960 -0.003 0.000 0.207 141 G HA3 0.399 4.357 3.960 -0.003 0.000 0.207 141 G C 0.992 175.882 174.900 -0.017 0.000 1.137 141 G CA 0.581 45.669 45.100 -0.019 0.000 0.824 141 G HN 1.302 nan 8.290 nan 0.000 0.547 142 G N -0.363 108.428 108.800 -0.014 0.000 2.363 142 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.213 142 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.213 142 G C 0.168 175.073 174.900 0.008 0.000 1.028 142 G CA -0.301 44.796 45.100 -0.004 0.000 0.822 142 G HN 0.258 nan 8.290 nan 0.000 0.536 143 M N 0.481 120.087 119.600 0.011 0.000 2.228 143 M HA 0.322 4.801 4.480 -0.003 0.000 0.326 143 M C 1.225 177.543 176.300 0.031 0.000 1.122 143 M CA -0.317 55.003 55.300 0.033 0.000 1.161 143 M CB 1.477 34.107 32.600 0.050 0.000 1.437 143 M HN -0.124 nan 8.290 nan 0.000 0.465 144 V N 4.239 124.185 119.914 0.053 0.000 2.670 144 V HA 0.112 4.231 4.120 -0.003 0.000 0.344 144 V C -0.119 176.012 176.094 0.062 0.000 1.648 144 V CA 0.424 62.754 62.300 0.051 0.000 1.673 144 V CB -1.890 29.976 31.823 0.071 0.000 1.382 144 V HN 0.514 nan 8.190 nan 0.000 0.503 145 L N 0.277 121.524 121.223 0.039 0.000 2.388 145 L HA 0.793 5.131 4.340 -0.003 0.000 0.264 145 L C 0.858 177.719 176.870 -0.014 0.000 0.998 145 L CA -0.598 54.271 54.840 0.048 0.000 0.817 145 L CB 1.694 43.813 42.059 0.099 0.000 1.338 145 L HN 0.340 nan 8.230 nan 0.000 0.414 146 G N 0.607 109.393 108.800 -0.023 0.000 2.553 146 G HA2 0.406 4.364 3.960 -0.003 0.000 0.278 146 G HA3 0.406 4.364 3.960 -0.003 0.000 0.278 146 G C 0.414 175.311 174.900 -0.006 0.000 1.349 146 G CA -0.353 44.700 45.100 -0.078 0.000 1.037 146 G HN 0.899 nan 8.290 nan 0.000 0.508 147 R N -1.633 118.859 120.500 -0.014 0.000 2.541 147 R HA 0.194 4.533 4.340 -0.003 0.000 0.332 147 R C 1.297 177.656 176.300 0.098 0.000 0.951 147 R CA -0.255 55.947 56.100 0.170 0.000 1.136 147 R CB 0.073 30.497 30.300 0.206 0.000 1.449 147 R HN 0.375 nan 8.270 nan 0.000 0.531 148 Q N 1.680 121.449 119.800 -0.052 0.000 1.890 148 Q HA 0.037 4.376 4.340 -0.003 0.000 0.208 148 Q C 2.098 178.088 176.000 -0.017 0.000 0.982 148 Q CA 2.011 57.738 55.803 -0.127 0.000 0.856 148 Q CB -1.108 27.504 28.738 -0.211 0.000 0.915 148 Q HN 0.349 nan 8.270 nan 0.000 0.427 149 G N 2.713 111.554 108.800 0.067 0.000 2.808 149 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.225 149 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.225 149 G C -0.999 173.933 174.900 0.052 0.000 1.210 149 G CA 1.659 46.833 45.100 0.122 0.000 0.777 149 G HN 0.334 nan 8.290 nan 0.000 0.640 150 P HA -0.148 nan 4.420 nan 0.000 0.219 150 P C 2.037 179.247 177.300 -0.150 0.000 1.153 150 P CA 2.336 65.407 63.100 -0.047 0.000 0.865 150 P CB -0.296 31.392 31.700 -0.019 0.000 0.788 151 T N -1.422 113.044 114.554 -0.146 0.000 2.812 151 T HA -0.075 4.274 4.350 -0.003 0.000 0.264 151 T C 1.777 176.420 174.700 -0.095 0.000 1.042 151 T CA 1.052 63.046 62.100 -0.175 0.000 1.140 151 T CB -0.936 67.856 68.868 -0.127 0.000 0.870 151 T HN -0.120 nan 8.240 nan 0.000 0.445 152 V N 1.806 121.699 119.914 -0.035 0.000 2.278 152 V HA -0.312 3.806 4.120 -0.003 0.000 0.251 152 V C 2.580 178.672 176.094 -0.002 0.000 1.062 152 V CA 2.151 64.461 62.300 0.017 0.000 1.038 152 V CB -0.741 31.145 31.823 0.106 0.000 0.646 152 V HN 0.518 nan 8.190 nan 0.000 0.447 153 Q N -0.382 119.407 119.800 -0.018 0.000 1.990 153 Q HA -0.157 4.181 4.340 -0.003 0.000 0.200 153 Q C 2.305 178.262 176.000 -0.072 0.000 0.980 153 Q CA 1.943 57.724 55.803 -0.036 0.000 0.832 153 Q CB -0.159 28.555 28.738 -0.041 0.000 0.897 153 Q HN 0.622 nan 8.270 nan 0.000 0.427 154 I N 0.763 121.261 120.570 -0.120 0.000 2.399 154 I HA -0.254 3.914 4.170 -0.003 0.000 0.254 154 I C 2.152 178.190 176.117 -0.132 0.000 1.146 154 I CA 1.110 62.317 61.300 -0.154 0.000 1.412 154 I CB -0.774 37.078 38.000 -0.247 0.000 1.076 154 I HN 0.411 nan 8.210 nan 0.000 0.432 155 G N 0.881 109.618 108.800 -0.104 0.000 2.505 155 G HA2 -0.151 3.808 3.960 -0.003 0.000 0.214 155 G HA3 -0.151 3.808 3.960 -0.003 0.000 0.214 155 G C 1.720 176.576 174.900 -0.072 0.000 1.237 155 G CA 0.762 45.811 45.100 -0.085 0.000 0.802 155 G HN 0.434 nan 8.290 nan 0.000 0.549 156 G N 1.147 109.920 108.800 -0.045 0.000 2.513 156 G HA2 -0.345 3.614 3.960 -0.003 0.000 0.219 156 G HA3 -0.345 3.614 3.960 -0.003 0.000 0.219 156 G C 1.752 176.627 174.900 -0.043 0.000 1.160 156 G CA 1.547 46.628 45.100 -0.032 0.000 0.767 156 G HN 0.465 nan 8.290 nan 0.000 0.571 157 N N 0.505 119.179 118.700 -0.043 0.000 2.036 157 N HA -0.113 4.626 4.740 -0.003 0.000 0.195 157 N C 2.141 177.562 175.510 -0.149 0.000 1.037 157 N CA 1.215 54.246 53.050 -0.031 0.000 0.855 157 N CB -0.251 38.241 38.487 0.008 0.000 1.033 157 N HN 0.195 nan 8.380 nan 0.000 0.423 158 I N 0.550 121.024 120.570 -0.161 0.000 2.185 158 I HA -0.214 3.955 4.170 -0.003 0.000 0.246 158 I C 2.316 178.300 176.117 -0.221 0.000 1.088 158 I CA 1.579 62.748 61.300 -0.219 0.000 1.347 158 I CB -1.745 36.152 38.000 -0.171 0.000 1.041 158 I HN 0.222 nan 8.210 nan 0.000 0.415 159 G N 0.339 109.054 108.800 -0.142 0.000 2.418 159 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.217 159 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.217 159 G C 1.857 176.682 174.900 -0.125 0.000 1.158 159 G CA 0.955 45.993 45.100 -0.103 0.000 0.771 159 G HN 0.242 nan 8.290 nan 0.000 0.545 160 R N 0.219 120.641 120.500 -0.130 0.000 2.082 160 R HA 0.000 4.338 4.340 -0.003 0.000 0.234 160 R C 2.553 178.656 176.300 -0.328 0.000 1.136 160 R CA 2.022 58.057 56.100 -0.109 0.000 0.935 160 R CB -0.815 29.499 30.300 0.023 0.000 0.842 160 R HN 0.356 nan 8.270 nan 0.000 0.430 161 M N 0.223 119.366 119.600 -0.763 0.000 2.124 161 M HA -0.256 4.222 4.480 -0.003 0.000 0.253 161 M C 1.950 177.832 176.300 -0.697 0.000 1.077 161 M CA 2.770 57.304 55.300 -1.278 0.000 1.085 161 M CB -0.273 31.523 32.600 -1.341 0.000 1.320 161 M HN 0.220 nan 8.290 nan 0.000 0.404 162 V N -1.180 118.451 119.914 -0.470 0.000 2.323 162 V HA -0.197 3.921 4.120 -0.003 0.000 0.244 162 V C 2.224 178.164 176.094 -0.256 0.000 1.041 162 V CA 1.620 63.666 62.300 -0.424 0.000 1.025 162 V CB -1.413 30.323 31.823 -0.145 0.000 0.656 162 V HN 0.618 nan 8.190 nan 0.000 0.451 163 L N 1.648 122.809 121.223 -0.105 0.000 2.021 163 L HA -0.232 4.106 4.340 -0.003 0.000 0.215 163 L C 2.099 178.975 176.870 0.010 0.000 1.074 163 L CA 2.860 57.706 54.840 0.009 0.000 0.760 163 L CB -1.091 40.982 42.059 0.024 0.000 0.889 163 L HN 0.380 nan 8.230 nan 0.000 0.433 164 D N -0.303 120.082 120.400 -0.024 0.000 2.077 164 D HA -0.128 4.510 4.640 -0.003 0.000 0.196 164 D C 2.266 178.545 176.300 -0.036 0.000 0.986 164 D CA 1.891 55.918 54.000 0.045 0.000 0.829 164 D CB -0.293 40.639 40.800 0.220 0.000 0.983 164 D HN 0.427 nan 8.370 nan 0.000 0.453 165 I N -0.120 120.322 120.570 -0.213 0.000 2.800 165 I HA -0.225 3.943 4.170 -0.003 0.000 0.266 165 I C 0.727 176.667 176.117 -0.295 0.000 1.249 165 I CA 0.783 61.881 61.300 -0.336 0.000 1.458 165 I CB -0.053 37.575 38.000 -0.620 0.000 1.093 165 I HN -0.057 nan 8.210 nan 0.000 0.466 166 F N 0.699 120.660 119.950 0.018 0.000 2.729 166 F HA 0.237 4.762 4.527 -0.003 0.000 0.315 166 F C 0.847 176.661 175.800 0.025 0.000 1.102 166 F CA -0.916 57.098 58.000 0.022 0.000 1.204 166 F CB -0.111 38.905 39.000 0.026 0.000 1.052 166 F HN -0.013 nan 8.300 nan 0.000 0.551 167 R N 0.534 121.131 120.500 0.162 0.000 3.238 167 R HA -0.236 4.103 4.340 -0.003 0.000 0.235 167 R C -0.709 175.653 176.300 0.103 0.000 0.921 167 R CA 0.383 56.548 56.100 0.108 0.000 0.625 167 R CB -3.010 27.339 30.300 0.081 0.000 1.028 167 R HN 0.327 nan 8.270 nan 0.000 0.478 168 L N -0.827 120.471 121.223 0.125 0.000 2.361 168 L HA 0.426 4.764 4.340 -0.003 0.000 0.278 168 L C 0.723 177.635 176.870 0.069 0.000 1.113 168 L CA -0.037 54.858 54.840 0.092 0.000 0.849 168 L CB 0.465 42.589 42.059 0.107 0.000 1.155 168 L HN 0.139 nan 8.230 nan 0.000 0.452 169 K N 2.442 122.872 120.400 0.049 0.000 2.139 169 K HA 0.857 5.176 4.320 -0.003 0.000 0.243 169 K C -0.184 176.428 176.600 0.021 0.000 0.983 169 K CA -0.330 55.977 56.287 0.034 0.000 0.890 169 K CB 1.525 34.043 32.500 0.029 0.000 1.090 169 K HN 0.997 nan 8.250 nan 0.000 0.445 170 G N 3.062 111.865 108.800 0.006 0.000 3.084 170 G HA2 -0.077 3.882 3.960 -0.003 0.000 0.543 170 G HA3 -0.077 3.882 3.960 -0.003 0.000 0.543 170 G C -0.242 174.634 174.900 -0.040 0.000 1.239 170 G CA -0.298 44.796 45.100 -0.009 0.000 1.190 170 G HN 0.778 nan 8.290 nan 0.000 0.549 171 D N 0.436 120.781 120.400 -0.090 0.000 3.523 171 D HA -0.277 4.362 4.640 -0.003 0.000 0.258 171 D C 1.985 178.174 176.300 -0.185 0.000 1.189 171 D CA 2.215 56.081 54.000 -0.222 0.000 0.935 171 D CB -0.064 40.605 40.800 -0.219 0.000 1.003 171 D HN 0.746 nan 8.370 nan 0.000 0.545 172 E N -0.356 119.797 120.200 -0.078 0.000 2.113 172 E HA -0.296 4.052 4.350 -0.003 0.000 0.210 172 E C 1.730 178.342 176.600 0.020 0.000 1.040 172 E CA 1.571 57.968 56.400 -0.005 0.000 0.847 172 E CB -0.239 29.474 29.700 0.021 0.000 0.755 172 E HN 0.353 nan 8.360 nan 0.000 0.459 173 A N 0.176 123.006 122.820 0.017 0.000 2.252 173 A HA -0.045 4.273 4.320 -0.003 0.000 0.207 173 A C 1.824 179.436 177.584 0.047 0.000 1.194 173 A CA 0.522 52.583 52.037 0.041 0.000 0.809 173 A CB -0.158 18.870 19.000 0.047 0.000 0.814 173 A HN 0.126 nan 8.150 nan 0.000 0.482 174 R N -2.033 118.486 120.500 0.032 0.000 2.257 174 R HA 0.147 4.485 4.340 -0.003 0.000 0.195 174 R C 1.435 177.839 176.300 0.173 0.000 0.921 174 R CA 0.397 56.538 56.100 0.069 0.000 1.069 174 R CB 0.017 30.333 30.300 0.026 0.000 1.115 174 R HN 0.727 nan 8.270 nan 0.000 0.571 175 H N -1.205 117.877 119.070 0.021 0.000 2.497 175 H HA 0.095 4.649 4.556 -0.003 0.000 0.282 175 H C 1.300 176.628 175.328 -0.001 0.000 1.003 175 H CA 1.057 57.109 56.048 0.006 0.000 1.307 175 H CB 0.719 30.480 29.762 -0.003 0.000 1.437 175 H HN 0.097 nan 8.280 nan 0.000 0.544 176 T N 1.042 115.677 114.554 0.135 0.000 2.706 176 T HA -0.050 4.298 4.350 -0.003 0.000 0.255 176 T C 2.095 176.827 174.700 0.054 0.000 1.048 176 T CA 0.530 62.675 62.100 0.074 0.000 1.153 176 T CB -0.243 68.662 68.868 0.063 0.000 0.865 176 T HN 0.172 nan 8.240 nan 0.000 0.414 177 L N 0.774 122.029 121.223 0.054 0.000 2.351 177 L HA -0.091 4.247 4.340 -0.003 0.000 0.220 177 L C 2.329 179.212 176.870 0.020 0.000 1.127 177 L CA 0.765 55.625 54.840 0.033 0.000 0.786 177 L CB -0.500 41.579 42.059 0.034 0.000 0.914 177 L HN 0.237 nan 8.230 nan 0.000 0.443 178 L N -0.370 120.877 121.223 0.039 0.000 2.084 178 L HA -0.019 4.320 4.340 -0.003 0.000 0.202 178 L C 2.680 179.552 176.870 0.003 0.000 1.074 178 L CA 1.647 56.502 54.840 0.025 0.000 0.757 178 L CB -0.432 41.657 42.059 0.049 0.000 0.918 178 L HN 0.101 nan 8.230 nan 0.000 0.444 179 A N -0.783 122.038 122.820 0.001 0.000 1.851 179 A HA -0.281 4.037 4.320 -0.003 0.000 0.216 179 A C 2.400 179.977 177.584 -0.011 0.000 1.195 179 A CA 2.801 54.826 52.037 -0.019 0.000 0.622 179 A CB -1.552 17.431 19.000 -0.027 0.000 0.831 179 A HN 0.590 nan 8.150 nan 0.000 0.444 180 T N -2.234 112.320 114.554 -0.001 0.000 2.737 180 T HA -0.061 4.287 4.350 -0.003 0.000 0.269 180 T C 1.898 176.589 174.700 -0.014 0.000 1.040 180 T CA 1.982 64.080 62.100 -0.003 0.000 1.142 180 T CB -1.143 67.729 68.868 0.007 0.000 0.861 180 T HN 0.544 nan 8.240 nan 0.000 0.456 181 G N 1.185 109.974 108.800 -0.019 0.000 2.442 181 G HA2 0.033 3.991 3.960 -0.003 0.000 0.219 181 G HA3 0.033 3.991 3.960 -0.003 0.000 0.219 181 G C 1.873 176.756 174.900 -0.027 0.000 1.141 181 G CA 1.067 46.146 45.100 -0.034 0.000 0.763 181 G HN 0.814 nan 8.290 nan 0.000 0.554 182 A N 1.307 124.121 122.820 -0.009 0.000 1.832 182 A HA 0.322 4.640 4.320 -0.003 0.000 0.214 182 A C 2.870 180.472 177.584 0.030 0.000 1.200 182 A CA 2.405 54.452 52.037 0.018 0.000 0.610 182 A CB -1.213 17.808 19.000 0.035 0.000 0.842 182 A HN 0.925 nan 8.150 nan 0.000 0.444 183 A N 0.005 122.842 122.820 0.028 0.000 1.859 183 A HA -0.078 4.240 4.320 -0.003 0.000 0.218 183 A C 2.598 180.171 177.584 -0.017 0.000 1.242 183 A CA 3.516 55.563 52.037 0.016 0.000 0.661 183 A CB -1.589 17.401 19.000 -0.017 0.000 0.842 183 A HN 1.529 nan 8.150 nan 0.000 0.455 184 A N -1.183 121.619 122.820 -0.029 0.000 1.944 184 A HA -0.158 4.160 4.320 -0.003 0.000 0.222 184 A C 2.573 180.136 177.584 -0.035 0.000 1.237 184 A CA 3.050 55.066 52.037 -0.034 0.000 0.668 184 A CB -1.766 17.214 19.000 -0.033 0.000 0.830 184 A HN 1.231 nan 8.150 nan 0.000 0.471 185 G N -0.638 108.142 108.800 -0.034 0.000 2.453 185 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.215 185 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.215 185 G C 1.494 176.372 174.900 -0.037 0.000 1.201 185 G CA 1.245 46.320 45.100 -0.042 0.000 0.784 185 G HN 0.709 nan 8.290 nan 0.000 0.545 186 L N 1.515 122.724 121.223 -0.023 0.000 2.043 186 L HA 0.003 4.342 4.340 -0.003 0.000 0.212 186 L C 2.982 179.856 176.870 0.007 0.000 1.075 186 L CA 2.254 57.072 54.840 -0.036 0.000 0.752 186 L CB -0.811 41.186 42.059 -0.104 0.000 0.891 186 L HN 0.297 nan 8.230 nan 0.000 0.432 187 A N -0.072 122.725 122.820 -0.039 0.000 1.830 187 A HA -0.111 4.208 4.320 -0.003 0.000 0.214 187 A C 2.427 179.952 177.584 -0.099 0.000 1.218 187 A CA 2.145 54.147 52.037 -0.060 0.000 0.628 187 A CB -1.669 17.286 19.000 -0.074 0.000 0.860 187 A HN 0.627 nan 8.150 nan 0.000 0.454 188 A N -0.727 122.029 122.820 -0.108 0.000 2.171 188 A HA -0.033 4.285 4.320 -0.003 0.000 0.223 188 A C 2.266 179.679 177.584 -0.285 0.000 1.166 188 A CA 2.603 54.535 52.037 -0.176 0.000 0.668 188 A CB -1.052 17.946 19.000 -0.004 0.000 0.807 188 A HN 1.259 nan 8.150 nan 0.000 0.475 189 A N -0.928 121.788 122.820 -0.173 0.000 1.832 189 A HA 0.214 4.532 4.320 -0.003 0.000 0.214 189 A C 1.443 178.818 177.584 -0.348 0.000 1.204 189 A CA 1.308 53.206 52.037 -0.233 0.000 0.606 189 A CB -0.523 18.333 19.000 -0.240 0.000 0.849 189 A HN 0.520 nan 8.150 nan 0.000 0.445 190 F N -0.218 119.601 119.950 -0.219 0.000 2.645 190 F HA 0.227 4.752 4.527 -0.003 0.000 0.300 190 F C 0.860 176.484 175.800 -0.293 0.000 1.115 190 F CA 0.011 57.894 58.000 -0.195 0.000 1.355 190 F CB -1.039 37.883 39.000 -0.129 0.000 1.026 190 F HN 0.442 nan 8.300 nan 0.000 0.536 191 N N 1.197 119.686 118.700 -0.351 0.000 2.710 191 N HA -0.250 4.488 4.740 -0.003 0.000 0.249 191 N C -0.542 174.901 175.510 -0.113 0.000 1.059 191 N CA 0.715 53.532 53.050 -0.389 0.000 0.720 191 N CB -0.731 37.576 38.487 -0.300 0.000 0.983 191 N HN 0.326 nan 8.380 nan 0.000 0.544 192 A N -0.151 122.622 122.820 -0.077 0.000 2.709 192 A HA 0.475 4.794 4.320 -0.003 0.000 0.332 192 A C -1.118 176.403 177.584 -0.104 0.000 1.241 192 A CA -0.927 51.063 52.037 -0.077 0.000 0.782 192 A CB 1.077 20.016 19.000 -0.102 0.000 1.109 192 A HN 0.269 nan 8.150 nan 0.000 0.472 193 P HA -0.220 nan 4.420 nan 0.000 0.211 193 P C 1.627 178.818 177.300 -0.180 0.000 1.179 193 P CA 1.030 64.050 63.100 -0.132 0.000 0.910 193 P CB 0.068 31.702 31.700 -0.110 0.000 0.785 194 L N -0.816 120.313 121.223 -0.156 0.000 2.137 194 L HA -0.241 4.097 4.340 -0.003 0.000 0.213 194 L C 2.795 179.580 176.870 -0.142 0.000 1.085 194 L CA 1.879 56.624 54.840 -0.158 0.000 0.760 194 L CB -1.255 40.753 42.059 -0.086 0.000 0.893 194 L HN 0.012 nan 8.230 nan 0.000 0.434 195 A N 0.364 123.097 122.820 -0.145 0.000 1.855 195 A HA -0.084 4.234 4.320 -0.003 0.000 0.215 195 A C 2.430 179.943 177.584 -0.120 0.000 1.191 195 A CA 1.495 53.436 52.037 -0.160 0.000 0.613 195 A CB -1.268 17.571 19.000 -0.268 0.000 0.829 195 A HN 0.423 nan 8.150 nan 0.000 0.442 196 G N -0.273 108.446 108.800 -0.136 0.000 2.532 196 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.222 196 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.222 196 G C 1.404 176.286 174.900 -0.030 0.000 1.102 196 G CA 1.326 46.385 45.100 -0.069 0.000 0.742 196 G HN 0.513 nan 8.290 nan 0.000 0.577 197 I N -0.536 119.971 120.570 -0.106 0.000 2.499 197 I HA 0.086 4.254 4.170 -0.003 0.000 0.243 197 I C 2.416 178.512 176.117 -0.034 0.000 1.085 197 I CA -0.134 61.098 61.300 -0.115 0.000 1.422 197 I CB -0.262 37.566 38.000 -0.287 0.000 1.165 197 I HN -0.039 nan 8.210 nan 0.000 0.440 198 L N 0.619 121.823 121.223 -0.031 0.000 2.137 198 L HA -0.281 4.057 4.340 -0.003 0.000 0.213 198 L C 2.548 179.456 176.870 0.063 0.000 1.085 198 L CA 2.105 56.949 54.840 0.006 0.000 0.760 198 L CB -0.910 41.147 42.059 -0.004 0.000 0.893 198 L HN 0.249 nan 8.230 nan 0.000 0.434 199 F N 0.694 120.585 119.950 -0.098 0.000 2.014 199 F HA -0.235 4.291 4.527 -0.003 0.000 0.295 199 F C 2.391 178.153 175.800 -0.063 0.000 1.145 199 F CA 1.355 59.306 58.000 -0.083 0.000 1.178 199 F CB -0.643 38.292 39.000 -0.109 0.000 0.972 199 F HN -0.077 nan 8.300 nan 0.000 0.476 200 I N 1.089 121.547 120.570 -0.187 0.000 2.300 200 I HA -0.277 3.892 4.170 -0.003 0.000 0.252 200 I C 1.959 177.941 176.117 -0.225 0.000 1.119 200 I CA 1.634 62.769 61.300 -0.274 0.000 1.384 200 I CB -0.763 37.170 38.000 -0.111 0.000 1.062 200 I HN 0.388 nan 8.210 nan 0.000 0.426 201 I N -2.986 117.501 120.570 -0.139 0.000 3.874 201 I HA 0.240 4.408 4.170 -0.003 0.000 0.331 201 I C 1.188 177.238 176.117 -0.111 0.000 1.489 201 I CA 0.354 61.587 61.300 -0.113 0.000 1.187 201 I CB -0.195 37.770 38.000 -0.059 0.000 1.150 201 I HN 0.239 nan 8.210 nan 0.000 0.412 202 E N 0.583 120.694 120.200 -0.149 0.000 2.633 202 E HA -0.013 4.335 4.350 -0.003 0.000 0.214 202 E C 0.981 177.483 176.600 -0.163 0.000 0.898 202 E CA 0.266 56.596 56.400 -0.117 0.000 1.422 202 E CB 0.736 30.407 29.700 -0.048 0.000 1.398 202 E HN 0.515 nan 8.360 nan 0.000 0.752 203 E N -0.266 119.762 120.200 -0.286 0.000 3.387 203 E HA 0.137 4.485 4.350 -0.003 0.000 0.200 203 E C 1.773 178.188 176.600 -0.308 0.000 1.248 203 E CA 0.492 56.708 56.400 -0.307 0.000 1.240 203 E CB -0.226 29.221 29.700 -0.421 0.000 2.409 203 E HN -0.014 nan 8.360 nan 0.000 0.533 204 M N 1.291 120.607 119.600 -0.474 0.000 2.147 204 M HA -0.198 4.280 4.480 -0.003 0.000 0.253 204 M C 1.260 177.439 176.300 -0.202 0.000 1.075 204 M CA 1.337 56.459 55.300 -0.297 0.000 1.085 204 M CB -1.409 30.988 32.600 -0.340 0.000 1.305 204 M HN 0.173 nan 8.290 nan 0.000 0.409 205 R N 2.830 123.199 120.500 -0.218 0.000 2.500 205 R HA -0.051 4.287 4.340 -0.003 0.000 0.281 205 R C -2.184 174.027 176.300 -0.148 0.000 0.953 205 R CA -0.641 55.353 56.100 -0.177 0.000 1.108 205 R CB -0.175 30.022 30.300 -0.172 0.000 0.901 205 R HN 0.082 nan 8.270 nan 0.000 0.410 206 P HA -0.092 nan 4.420 nan 0.000 0.253 206 P C -0.378 176.879 177.300 -0.072 0.000 1.170 206 P CA 0.403 63.472 63.100 -0.052 0.000 0.806 206 P CB 0.588 32.260 31.700 -0.046 0.000 0.775 207 Q N 2.238 121.962 119.800 -0.127 0.000 2.439 207 Q HA -0.090 4.248 4.340 -0.003 0.000 0.211 207 Q C 0.368 175.919 176.000 -0.749 0.000 0.978 207 Q CA 1.708 57.207 55.803 -0.506 0.000 0.897 207 Q CB -0.399 27.849 28.738 -0.817 0.000 0.956 207 Q HN 0.492 nan 8.270 nan 0.000 0.483 208 F N -1.165 118.782 119.950 -0.005 0.000 2.798 208 F HA 0.303 4.828 4.527 -0.003 0.000 0.328 208 F C -0.123 175.695 175.800 0.030 0.000 1.098 208 F CA -0.588 57.420 58.000 0.013 0.000 1.172 208 F CB 0.535 39.544 39.000 0.015 0.000 1.072 208 F HN -0.147 nan 8.300 nan 0.000 0.555 209 R N -1.075 119.526 120.500 0.169 0.000 2.584 209 R HA 0.351 4.689 4.340 -0.003 0.000 0.276 209 R C -1.105 175.271 176.300 0.127 0.000 1.046 209 R CA -0.952 55.241 56.100 0.156 0.000 0.906 209 R CB 0.789 31.183 30.300 0.158 0.000 1.215 209 R HN 0.012 nan 8.270 nan 0.000 0.449 210 Y N 2.252 122.582 120.300 0.050 0.000 2.993 210 Y HA -0.029 4.519 4.550 -0.003 0.000 0.340 210 Y C -0.687 175.248 175.900 0.057 0.000 1.273 210 Y CA 1.541 59.665 58.100 0.041 0.000 1.545 210 Y CB 0.697 39.179 38.460 0.037 0.000 1.275 210 Y HN 0.777 nan 8.280 nan 0.000 0.617 211 T N 6.157 120.251 114.554 -0.767 0.000 2.887 211 T HA 0.380 4.728 4.350 -0.003 0.000 0.292 211 T C -0.411 174.062 174.700 -0.378 0.000 1.087 211 T CA -0.904 60.990 62.100 -0.344 0.000 1.009 211 T CB 1.284 70.056 68.868 -0.161 0.000 1.203 211 T HN 0.442 nan 8.240 nan 0.000 0.518 212 L N 0.949 122.163 121.223 -0.014 0.000 2.928 212 L HA 0.422 4.761 4.340 -0.003 0.000 0.236 212 L C -0.152 176.742 176.870 0.039 0.000 1.290 212 L CA 0.331 55.194 54.840 0.038 0.000 1.099 212 L CB -1.078 41.020 42.059 0.065 0.000 1.437 212 L HN 0.461 nan 8.230 nan 0.000 0.493 213 I N -0.440 120.121 120.570 -0.016 0.000 2.325 213 I HA 0.123 4.291 4.170 -0.003 0.000 0.291 213 I C 0.754 176.871 176.117 0.001 0.000 1.019 213 I CA -0.086 61.218 61.300 0.006 0.000 1.302 213 I CB 1.234 39.219 38.000 -0.026 0.000 1.401 213 I HN 0.091 nan 8.210 nan 0.000 0.485 214 S N 7.055 122.773 115.700 0.030 0.000 2.416 214 S HA 0.207 4.675 4.470 -0.003 0.000 0.302 214 S C 1.566 176.197 174.600 0.053 0.000 1.120 214 S CA -0.694 57.530 58.200 0.039 0.000 1.067 214 S CB 0.070 63.297 63.200 0.046 0.000 1.057 214 S HN 0.446 nan 8.310 nan 0.000 0.518 215 I N 5.197 125.800 120.570 0.055 0.000 2.065 215 I HA -0.256 3.912 4.170 -0.003 0.000 0.236 215 I C 2.559 178.774 176.117 0.162 0.000 1.028 215 I CA 1.799 63.163 61.300 0.107 0.000 1.299 215 I CB -1.162 36.897 38.000 0.099 0.000 1.015 215 I HN 0.744 nan 8.210 nan 0.000 0.396 216 K N 0.613 121.061 120.400 0.080 0.000 2.144 216 K HA -0.266 4.052 4.320 -0.003 0.000 0.209 216 K C 2.089 178.754 176.600 0.109 0.000 1.047 216 K CA 1.993 58.303 56.287 0.039 0.000 0.927 216 K CB -0.101 32.382 32.500 -0.030 0.000 0.716 216 K HN 0.385 nan 8.250 nan 0.000 0.454 217 A N 0.522 123.395 122.820 0.089 0.000 1.883 217 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 217 A C 2.241 179.882 177.584 0.095 0.000 1.186 217 A CA 1.910 53.994 52.037 0.079 0.000 0.624 217 A CB -0.745 18.291 19.000 0.061 0.000 0.822 217 A HN 0.175 nan 8.150 nan 0.000 0.444 218 V N -1.113 118.866 119.914 0.109 0.000 2.231 218 V HA -0.298 3.820 4.120 -0.003 0.000 0.248 218 V C 2.231 178.390 176.094 0.108 0.000 1.054 218 V CA 2.314 64.663 62.300 0.082 0.000 1.015 218 V CB -1.220 30.640 31.823 0.061 0.000 0.638 218 V HN 0.520 nan 8.190 nan 0.000 0.444 219 F N 0.045 119.993 119.950 -0.003 0.000 2.037 219 F HA -0.309 4.217 4.527 -0.003 0.000 0.296 219 F C 2.315 178.112 175.800 -0.004 0.000 1.132 219 F CA 2.474 60.473 58.000 -0.002 0.000 1.211 219 F CB -0.663 38.337 39.000 -0.001 0.000 0.951 219 F HN 0.029 nan 8.300 nan 0.000 0.503 220 I N -0.474 120.231 120.570 0.226 0.000 2.300 220 I HA -0.346 3.822 4.170 -0.003 0.000 0.252 220 I C 2.590 178.738 176.117 0.053 0.000 1.119 220 I CA 1.487 62.853 61.300 0.110 0.000 1.384 220 I CB -1.332 36.708 38.000 0.066 0.000 1.062 220 I HN 0.317 nan 8.210 nan 0.000 0.426 221 G N 0.614 109.439 108.800 0.042 0.000 2.424 221 G HA2 -0.146 3.813 3.960 -0.003 0.000 0.214 221 G HA3 -0.146 3.813 3.960 -0.003 0.000 0.214 221 G C 1.659 176.555 174.900 -0.008 0.000 1.202 221 G CA 0.823 45.925 45.100 0.003 0.000 0.793 221 G HN 0.205 nan 8.290 nan 0.000 0.534 222 V N 1.612 121.511 119.914 -0.025 0.000 2.218 222 V HA -0.303 3.815 4.120 -0.003 0.000 0.251 222 V C 2.758 178.836 176.094 -0.026 0.000 1.057 222 V CA 2.087 64.352 62.300 -0.058 0.000 1.022 222 V CB -0.738 30.997 31.823 -0.148 0.000 0.645 222 V HN 0.412 nan 8.190 nan 0.000 0.451 223 I N -0.865 119.701 120.570 -0.006 0.000 2.094 223 I HA -0.410 3.758 4.170 -0.003 0.000 0.236 223 I C 2.664 178.800 176.117 0.032 0.000 1.016 223 I CA 2.154 63.471 61.300 0.028 0.000 1.294 223 I CB -0.510 37.529 38.000 0.065 0.000 1.006 223 I HN 0.305 nan 8.210 nan 0.000 0.397 224 M N 0.634 120.249 119.600 0.025 0.000 2.192 224 M HA -0.238 4.240 4.480 -0.003 0.000 0.256 224 M C 2.518 178.838 176.300 0.033 0.000 1.076 224 M CA 2.431 57.742 55.300 0.018 0.000 1.075 224 M CB -1.616 30.978 32.600 -0.010 0.000 1.368 224 M HN 0.552 nan 8.290 nan 0.000 0.406 225 S N -1.589 114.129 115.700 0.030 0.000 2.371 225 S HA -0.047 4.422 4.470 -0.003 0.000 0.221 225 S C 1.910 176.572 174.600 0.104 0.000 1.036 225 S CA 1.305 59.535 58.200 0.050 0.000 0.965 225 S CB -0.814 62.396 63.200 0.017 0.000 0.845 225 S HN 0.412 nan 8.310 nan 0.000 0.475 226 T N 2.939 117.540 114.554 0.079 0.000 2.699 226 T HA -0.046 4.302 4.350 -0.003 0.000 0.268 226 T C 1.663 176.470 174.700 0.179 0.000 1.036 226 T CA 1.704 63.877 62.100 0.122 0.000 1.147 226 T CB -0.587 68.317 68.868 0.060 0.000 0.862 226 T HN 0.253 nan 8.240 nan 0.000 0.446 227 I N 0.947 121.588 120.570 0.118 0.000 2.163 227 I HA -0.146 4.023 4.170 -0.003 0.000 0.243 227 I C 2.367 178.564 176.117 0.133 0.000 1.085 227 I CA 1.285 62.648 61.300 0.103 0.000 1.347 227 I CB -0.482 37.559 38.000 0.067 0.000 1.044 227 I HN 0.192 nan 8.210 nan 0.000 0.408 228 M N -1.269 118.426 119.600 0.158 0.000 2.202 228 M HA -0.255 4.223 4.480 -0.003 0.000 0.262 228 M C 2.410 178.912 176.300 0.336 0.000 1.063 228 M CA 1.745 57.184 55.300 0.231 0.000 1.097 228 M CB -1.333 31.372 32.600 0.174 0.000 1.382 228 M HN 0.359 nan 8.290 nan 0.000 0.413 229 Y N 0.794 121.188 120.300 0.156 0.000 2.220 229 Y HA -0.073 4.475 4.550 -0.003 0.000 0.291 229 Y C 2.341 178.337 175.900 0.160 0.000 1.129 229 Y CA 1.501 59.695 58.100 0.156 0.000 1.161 229 Y CB -0.122 38.386 38.460 0.080 0.000 0.997 229 Y HN 0.040 nan 8.280 nan 0.000 0.522 230 R N 0.292 120.849 120.500 0.095 0.000 2.152 230 R HA -0.110 4.228 4.340 -0.003 0.000 0.232 230 R C 1.963 178.204 176.300 -0.098 0.000 1.117 230 R CA 1.071 57.158 56.100 -0.021 0.000 0.981 230 R CB -0.455 29.904 30.300 0.099 0.000 0.870 230 R HN 0.430 nan 8.270 nan 0.000 0.451 231 I N -0.112 120.401 120.570 -0.096 0.000 2.454 231 I HA -0.201 3.967 4.170 -0.003 0.000 0.254 231 I C 1.097 176.781 176.117 -0.722 0.000 1.156 231 I CA 1.460 62.536 61.300 -0.372 0.000 1.433 231 I CB -0.496 37.198 38.000 -0.510 0.000 1.082 231 I HN 0.007 nan 8.210 nan 0.000 0.432 232 F N -0.878 118.914 119.950 -0.263 0.000 2.746 232 F HA 0.278 4.804 4.527 -0.002 0.000 0.320 232 F C 1.438 176.931 175.800 -0.511 0.000 1.097 232 F CA -0.150 57.647 58.000 -0.338 0.000 1.195 232 F CB -0.212 38.659 39.000 -0.215 0.000 1.056 232 F HN -0.031 nan 8.300 nan 0.000 0.562 233 N N -0.222 118.179 118.700 -0.497 0.000 2.194 233 N HA 0.011 4.749 4.740 -0.003 0.000 0.231 233 N C 0.098 175.409 175.510 -0.333 0.000 1.247 233 N CA 0.051 52.776 53.050 -0.542 0.000 0.884 233 N CB 0.310 38.148 38.487 -1.082 0.000 1.146 233 N HN 0.326 nan 8.380 nan 0.000 0.516 234 H N 0.778 119.751 119.070 -0.161 0.000 2.942 234 H HA 0.008 4.562 4.556 -0.002 0.000 0.384 234 H C 0.573 175.874 175.328 -0.046 0.000 1.438 234 H CA 0.505 56.503 56.048 -0.083 0.000 1.453 234 H CB 0.025 29.736 29.762 -0.086 0.000 1.451 234 H HN 0.035 nan 8.280 nan 0.000 0.604 235 E N -2.082 118.248 120.200 0.217 0.000 2.885 235 E HA -0.190 4.159 4.350 -0.003 0.000 0.267 235 E C -1.051 175.604 176.600 0.093 0.000 1.100 235 E CA 1.102 57.579 56.400 0.128 0.000 0.779 235 E CB -0.909 28.864 29.700 0.121 0.000 1.383 235 E HN 0.397 nan 8.360 nan 0.000 0.443 236 V N -0.921 119.042 119.914 0.081 0.000 2.882 236 V HA 0.549 4.667 4.120 -0.003 0.000 0.295 236 V C -0.148 175.985 176.094 0.065 0.000 1.273 236 V CA -0.223 62.111 62.300 0.057 0.000 0.949 236 V CB 1.840 33.690 31.823 0.044 0.000 1.071 236 V HN 0.208 nan 8.190 nan 0.000 0.432 237 A N 3.409 126.258 122.820 0.048 0.000 2.239 237 A HA 0.865 5.183 4.320 -0.003 0.000 0.303 237 A C 0.650 178.238 177.584 0.006 0.000 1.114 237 A CA -0.421 51.642 52.037 0.043 0.000 0.871 237 A CB 0.773 19.785 19.000 0.019 0.000 1.201 237 A HN 0.875 nan 8.150 nan 0.000 0.506 238 L N -0.642 120.552 121.223 -0.050 0.000 2.307 238 L HA 0.273 4.611 4.340 -0.003 0.000 0.211 238 L C -0.159 176.580 176.870 -0.220 0.000 1.099 238 L CA 0.822 55.559 54.840 -0.172 0.000 0.816 238 L CB -0.135 41.720 42.059 -0.340 0.000 0.952 238 L HN 0.491 nan 8.230 nan 0.000 0.455 239 I N -1.463 119.020 120.570 -0.146 0.000 2.865 239 I HA 0.284 4.453 4.170 -0.003 0.000 0.302 239 I C -1.142 174.950 176.117 -0.041 0.000 1.140 239 I CA -0.508 60.731 61.300 -0.101 0.000 1.021 239 I CB 2.684 40.617 38.000 -0.111 0.000 1.233 239 I HN -0.245 nan 8.210 nan 0.000 0.427 240 D N 3.501 123.889 120.400 -0.019 0.000 2.978 240 D HA 0.186 4.825 4.640 -0.003 0.000 0.268 240 D C 0.389 176.691 176.300 0.003 0.000 1.252 240 D CA -0.032 53.965 54.000 -0.005 0.000 0.771 240 D CB 1.258 42.058 40.800 0.000 0.000 1.361 240 D HN 0.192 nan 8.370 nan 0.000 0.558 241 V N 0.667 120.584 119.914 0.004 0.000 2.759 241 V HA 0.161 4.279 4.120 -0.003 0.000 0.256 241 V C 1.473 177.574 176.094 0.012 0.000 1.080 241 V CA 1.225 63.532 62.300 0.012 0.000 1.101 241 V CB -1.107 30.726 31.823 0.016 0.000 0.698 241 V HN 0.716 nan 8.190 nan 0.000 0.477 242 G N 0.590 109.395 108.800 0.009 0.000 2.757 242 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.686 242 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.686 242 G C -0.449 174.458 174.900 0.012 0.000 1.452 242 G CA -0.261 44.845 45.100 0.010 0.000 0.922 242 G HN 0.417 nan 8.290 nan 0.000 0.588 243 K N 0.759 121.166 120.400 0.012 0.000 2.402 243 K HA 0.308 4.626 4.320 -0.003 0.000 0.279 243 K C 1.276 177.886 176.600 0.016 0.000 1.082 243 K CA 0.205 56.500 56.287 0.013 0.000 1.080 243 K CB -0.184 32.324 32.500 0.013 0.000 0.899 243 K HN 0.464 nan 8.250 nan 0.000 0.469 244 L N 2.375 123.608 121.223 0.016 0.000 2.490 244 L HA 0.244 4.582 4.340 -0.003 0.000 0.245 244 L C 1.205 178.090 176.870 0.024 0.000 1.185 244 L CA -0.570 54.285 54.840 0.026 0.000 0.813 244 L CB 0.838 42.914 42.059 0.028 0.000 1.233 244 L HN 0.827 nan 8.230 nan 0.000 0.489 245 S N -0.744 114.980 115.700 0.040 0.000 2.587 245 S HA 0.098 4.566 4.470 -0.003 0.000 0.252 245 S C -0.388 174.223 174.600 0.018 0.000 1.282 245 S CA -0.460 57.763 58.200 0.039 0.000 0.977 245 S CB 0.624 63.865 63.200 0.068 0.000 1.015 245 S HN 0.561 nan 8.310 nan 0.000 0.557 246 D N -0.401 120.008 120.400 0.016 0.000 2.627 246 D HA 0.793 5.431 4.640 -0.003 0.000 0.259 246 D C -0.999 175.292 176.300 -0.015 0.000 1.164 246 D CA -0.154 53.837 54.000 -0.016 0.000 1.087 246 D CB 1.317 42.107 40.800 -0.016 0.000 1.217 246 D HN 0.866 nan 8.370 nan 0.000 0.630 247 A N 0.890 123.679 122.820 -0.052 0.000 2.476 247 A HA 0.537 4.855 4.320 -0.003 0.000 0.280 247 A C -2.680 174.870 177.584 -0.056 0.000 1.081 247 A CA -1.105 50.904 52.037 -0.047 0.000 0.753 247 A CB 0.845 19.767 19.000 -0.130 0.000 1.248 247 A HN 0.339 nan 8.150 nan 0.000 0.424 248 P HA 0.167 nan 4.420 nan 0.000 0.269 248 P C 0.913 178.175 177.300 -0.063 0.000 1.209 248 P CA -0.289 62.780 63.100 -0.051 0.000 0.776 248 P CB 0.722 32.390 31.700 -0.053 0.000 0.876 249 L N 1.196 122.388 121.223 -0.051 0.000 2.349 249 L HA -0.181 4.157 4.340 -0.003 0.000 0.220 249 L C 1.895 178.751 176.870 -0.024 0.000 1.130 249 L CA 1.294 56.114 54.840 -0.033 0.000 0.791 249 L CB -1.091 40.953 42.059 -0.024 0.000 0.918 249 L HN 0.505 nan 8.230 nan 0.000 0.444 250 N N -0.370 118.278 118.700 -0.088 0.000 2.398 250 N HA -0.095 4.644 4.740 -0.003 0.000 0.188 250 N C 1.153 176.504 175.510 -0.264 0.000 1.122 250 N CA 1.149 54.116 53.050 -0.138 0.000 0.866 250 N CB -0.240 38.138 38.487 -0.182 0.000 0.970 250 N HN 0.361 nan 8.380 nan 0.000 0.462 251 T N -3.138 111.298 114.554 -0.198 0.000 3.200 251 T HA 0.336 4.684 4.350 -0.003 0.000 0.284 251 T C 1.378 176.111 174.700 0.056 0.000 1.009 251 T CA -0.462 61.522 62.100 -0.193 0.000 0.907 251 T CB -0.319 68.447 68.868 -0.170 0.000 1.120 251 T HN -0.007 nan 8.240 nan 0.000 0.534 252 L N 0.516 121.832 121.223 0.156 0.000 2.023 252 L HA 0.089 4.427 4.340 -0.003 0.000 0.205 252 L C 2.976 179.976 176.870 0.215 0.000 1.073 252 L CA 1.585 56.541 54.840 0.192 0.000 0.745 252 L CB -0.540 41.584 42.059 0.109 0.000 0.900 252 L HN 0.572 nan 8.230 nan 0.000 0.435 253 W N 0.643 121.981 121.300 0.064 0.000 2.313 253 W HA -0.248 4.410 4.660 -0.003 0.000 0.293 253 W C 1.751 178.340 176.519 0.116 0.000 1.216 253 W CA 0.838 58.230 57.345 0.078 0.000 1.223 253 W CB -1.484 28.013 29.460 0.061 0.000 1.138 253 W HN 0.180 nan 8.180 nan 0.000 0.535 254 L N -0.009 120.710 121.223 -0.840 0.000 2.042 254 L HA -0.273 4.065 4.340 -0.003 0.000 0.210 254 L C 2.655 179.362 176.870 -0.272 0.000 1.076 254 L CA 1.999 56.433 54.840 -0.676 0.000 0.749 254 L CB -1.180 40.588 42.059 -0.486 0.000 0.893 254 L HN -0.078 nan 8.230 nan 0.000 0.432 255 Y N -0.862 119.352 120.300 -0.142 0.000 2.439 255 Y HA -0.205 4.344 4.550 -0.003 0.000 0.292 255 Y C 2.186 177.992 175.900 -0.156 0.000 1.130 255 Y CA 0.554 58.541 58.100 -0.188 0.000 1.254 255 Y CB -0.216 38.087 38.460 -0.262 0.000 1.000 255 Y HN 0.114 nan 8.280 nan 0.000 0.554 256 L N -0.332 120.917 121.223 0.042 0.000 2.005 256 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 256 L C 2.029 178.906 176.870 0.012 0.000 1.072 256 L CA 1.505 56.373 54.840 0.046 0.000 0.744 256 L CB -0.865 41.266 42.059 0.120 0.000 0.895 256 L HN 0.047 nan 8.230 nan 0.000 0.433 257 I N -0.138 120.442 120.570 0.016 0.000 2.068 257 I HA -0.333 3.835 4.170 -0.003 0.000 0.238 257 I C 2.622 178.654 176.117 -0.141 0.000 1.046 257 I CA 1.907 63.221 61.300 0.025 0.000 1.306 257 I CB -1.565 36.506 38.000 0.118 0.000 1.023 257 I HN 0.403 nan 8.210 nan 0.000 0.399 258 L N 1.185 122.106 121.223 -0.503 0.000 2.089 258 L HA -0.186 4.152 4.340 -0.003 0.000 0.213 258 L C 2.341 179.120 176.870 -0.153 0.000 1.079 258 L CA 2.401 56.796 54.840 -0.740 0.000 0.758 258 L CB -1.044 40.439 42.059 -0.960 0.000 0.891 258 L HN 0.291 nan 8.230 nan 0.000 0.433 259 G N -0.344 108.394 108.800 -0.104 0.000 2.402 259 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.216 259 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.216 259 G C 1.555 176.487 174.900 0.054 0.000 1.162 259 G CA 1.082 46.167 45.100 -0.025 0.000 0.777 259 G HN 0.516 nan 8.290 nan 0.000 0.539 260 I N 0.619 121.213 120.570 0.038 0.000 2.286 260 I HA -0.134 4.034 4.170 -0.003 0.000 0.248 260 I C 2.623 178.791 176.117 0.085 0.000 1.115 260 I CA 0.682 62.023 61.300 0.067 0.000 1.392 260 I CB -0.251 37.796 38.000 0.080 0.000 1.065 260 I HN 0.153 nan 8.210 nan 0.000 0.418 261 I N 0.264 120.871 120.570 0.063 0.000 2.179 261 I HA -0.303 3.865 4.170 -0.003 0.000 0.242 261 I C 2.455 178.611 176.117 0.065 0.000 1.088 261 I CA 1.764 63.087 61.300 0.038 0.000 1.357 261 I CB -0.423 37.552 38.000 -0.041 0.000 1.051 261 I HN 0.075 nan 8.210 nan 0.000 0.409 262 F N 1.132 121.068 119.950 -0.023 0.000 2.202 262 F HA -0.150 4.376 4.527 -0.003 0.000 0.301 262 F C 2.509 178.334 175.800 0.043 0.000 1.082 262 F CA 1.595 59.612 58.000 0.028 0.000 1.313 262 F CB -0.863 38.113 39.000 -0.040 0.000 1.024 262 F HN 0.041 nan 8.300 nan 0.000 0.495 263 G N 0.170 109.086 108.800 0.193 0.000 2.471 263 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.219 263 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.219 263 G C 1.595 176.545 174.900 0.082 0.000 1.125 263 G CA 1.075 46.234 45.100 0.099 0.000 0.775 263 G HN 0.549 nan 8.290 nan 0.000 0.548 264 I N -3.624 117.009 120.570 0.105 0.000 2.731 264 I HA 0.373 4.541 4.170 -0.003 0.000 0.260 264 I C 2.261 178.433 176.117 0.091 0.000 1.138 264 I CA 0.223 61.580 61.300 0.095 0.000 1.461 264 I CB -0.125 37.940 38.000 0.109 0.000 1.128 264 I HN -0.008 nan 8.210 nan 0.000 0.438 265 F N 2.777 122.700 119.950 -0.045 0.000 2.780 265 F HA 0.377 4.903 4.527 -0.003 0.000 0.299 265 F C 1.989 177.732 175.800 -0.094 0.000 1.146 265 F CA 0.488 58.428 58.000 -0.099 0.000 1.428 265 F CB -0.141 38.773 39.000 -0.143 0.000 1.115 265 F HN 0.054 nan 8.300 nan 0.000 0.583 266 G N 1.858 110.602 108.800 -0.094 0.000 2.414 266 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.215 266 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.215 266 G C -0.551 174.233 174.900 -0.194 0.000 1.188 266 G CA 0.871 45.897 45.100 -0.123 0.000 0.783 266 G HN 0.331 nan 8.290 nan 0.000 0.537 267 P HA -0.011 nan 4.420 nan 0.000 0.217 267 P C 2.039 179.203 177.300 -0.226 0.000 1.151 267 P CA 0.767 63.794 63.100 -0.122 0.000 0.828 267 P CB 0.012 31.681 31.700 -0.051 0.000 0.788 268 I N -0.864 119.504 120.570 -0.337 0.000 2.099 268 I HA -0.268 3.900 4.170 -0.003 0.000 0.239 268 I C 2.536 178.070 176.117 -0.971 0.000 1.066 268 I CA 1.614 62.603 61.300 -0.519 0.000 1.324 268 I CB -0.915 36.788 38.000 -0.495 0.000 1.037 268 I HN -0.171 nan 8.210 nan 0.000 0.401 269 F N 1.895 121.023 119.950 -1.370 0.000 2.236 269 F HA -0.258 4.267 4.527 -0.003 0.000 0.302 269 F C 2.086 177.555 175.800 -0.552 0.000 1.073 269 F CA 1.757 59.028 58.000 -1.215 0.000 1.336 269 F CB -0.649 37.668 39.000 -1.138 0.000 1.040 269 F HN 0.125 nan 8.300 nan 0.000 0.507 270 N N -0.244 118.244 118.700 -0.353 0.000 2.171 270 N HA -0.164 4.574 4.740 -0.003 0.000 0.184 270 N C 1.762 177.190 175.510 -0.137 0.000 1.021 270 N CA 0.961 53.903 53.050 -0.181 0.000 0.854 270 N CB -0.003 38.440 38.487 -0.074 0.000 0.994 270 N HN 0.293 nan 8.380 nan 0.000 0.426 271 K N 0.495 120.822 120.400 -0.122 0.000 1.987 271 K HA -0.183 4.136 4.320 -0.003 0.000 0.216 271 K C 1.866 178.554 176.600 0.147 0.000 1.051 271 K CA 1.584 57.897 56.287 0.044 0.000 0.942 271 K CB -0.243 32.338 32.500 0.136 0.000 0.722 271 K HN 0.238 nan 8.250 nan 0.000 0.444 272 W N 0.630 121.841 121.300 -0.148 0.000 2.298 272 W HA -0.233 4.425 4.660 -0.003 0.000 0.328 272 W C 2.261 178.661 176.519 -0.198 0.000 1.259 272 W CA 0.557 57.800 57.345 -0.169 0.000 1.251 272 W CB -1.586 27.748 29.460 -0.210 0.000 1.161 272 W HN 0.002 nan 8.180 nan 0.000 0.466 273 V N 0.653 120.497 119.914 -0.116 0.000 2.277 273 V HA -0.325 3.794 4.120 -0.003 0.000 0.253 273 V C 2.200 178.306 176.094 0.020 0.000 1.067 273 V CA 2.271 64.511 62.300 -0.100 0.000 1.047 273 V CB -0.962 30.758 31.823 -0.172 0.000 0.649 273 V HN 0.089 nan 8.190 nan 0.000 0.447 274 L N 0.954 122.188 121.223 0.019 0.000 1.925 274 L HA 0.081 4.419 4.340 -0.003 0.000 0.215 274 L C 2.705 179.595 176.870 0.033 0.000 1.082 274 L CA 2.644 57.503 54.840 0.032 0.000 0.764 274 L CB -1.813 40.266 42.059 0.032 0.000 0.887 274 L HN 0.387 nan 8.230 nan 0.000 0.432 275 G N -1.057 107.770 108.800 0.046 0.000 2.513 275 G HA2 -0.408 3.550 3.960 -0.003 0.000 0.219 275 G HA3 -0.408 3.550 3.960 -0.003 0.000 0.219 275 G C 1.603 176.520 174.900 0.028 0.000 1.160 275 G CA 1.367 46.489 45.100 0.037 0.000 0.767 275 G HN 0.393 nan 8.290 nan 0.000 0.571 276 M N 1.499 121.122 119.600 0.039 0.000 2.260 276 M HA -0.138 4.340 4.480 -0.003 0.000 0.261 276 M C 2.599 178.926 176.300 0.045 0.000 1.066 276 M CA 2.192 57.510 55.300 0.031 0.000 1.082 276 M CB -0.479 32.147 32.600 0.043 0.000 1.388 276 M HN 0.591 nan 8.290 nan 0.000 0.419 277 Q N -1.799 118.027 119.800 0.043 0.000 2.435 277 Q HA -0.099 4.240 4.340 -0.003 0.000 0.207 277 Q C 0.756 176.791 176.000 0.057 0.000 0.956 277 Q CA 1.229 57.064 55.803 0.053 0.000 0.917 277 Q CB -0.171 28.572 28.738 0.008 0.000 0.997 277 Q HN 0.448 nan 8.270 nan 0.000 0.497 278 D N 1.564 121.982 120.400 0.030 0.000 2.214 278 D HA -0.070 4.568 4.640 -0.003 0.000 0.217 278 D C 1.891 178.212 176.300 0.036 0.000 0.973 278 D CA 0.580 54.592 54.000 0.020 0.000 0.880 278 D CB -0.262 40.538 40.800 -0.000 0.000 1.031 278 D HN 0.232 nan 8.370 nan 0.000 0.468 279 L N 0.759 121.991 121.223 0.015 0.000 2.556 279 L HA -0.078 4.260 4.340 -0.003 0.000 0.230 279 L C 1.665 178.537 176.870 0.004 0.000 1.163 279 L CA 0.644 55.482 54.840 -0.004 0.000 0.819 279 L CB 0.025 42.076 42.059 -0.013 0.000 0.939 279 L HN -0.003 nan 8.230 nan 0.000 0.452 280 L N -1.623 119.629 121.223 0.048 0.000 2.585 280 L HA -0.032 4.307 4.340 -0.003 0.000 0.226 280 L C 1.906 178.834 176.870 0.097 0.000 1.113 280 L CA -0.070 54.823 54.840 0.088 0.000 0.876 280 L CB -0.083 42.065 42.059 0.148 0.000 1.072 280 L HN 0.313 nan 8.230 nan 0.000 0.468 281 H N 0.287 119.267 119.070 -0.149 0.000 2.384 281 H HA -0.021 4.533 4.556 -0.003 0.000 0.300 281 H C 2.217 177.093 175.328 -0.755 0.000 1.057 281 H CA 1.393 57.134 56.048 -0.511 0.000 1.370 281 H CB 0.316 29.894 29.762 -0.306 0.000 1.417 281 H HN 0.014 nan 8.280 nan 0.000 0.527 282 R N -0.318 119.953 120.500 -0.382 0.000 2.096 282 R HA -0.121 4.218 4.340 -0.003 0.000 0.240 282 R C 2.374 178.437 176.300 -0.395 0.000 1.139 282 R CA 1.579 57.461 56.100 -0.364 0.000 0.952 282 R CB -0.757 29.436 30.300 -0.178 0.000 0.854 282 R HN 0.161 nan 8.270 nan 0.000 0.436 283 V N 1.624 121.370 119.914 -0.280 0.000 2.527 283 V HA -0.272 3.846 4.120 -0.003 0.000 0.255 283 V C 1.841 177.815 176.094 -0.200 0.000 1.081 283 V CA 2.269 64.467 62.300 -0.170 0.000 1.092 283 V CB -0.862 30.935 31.823 -0.043 0.000 0.673 283 V HN 0.618 nan 8.190 nan 0.000 0.470 284 H N -2.629 116.201 119.070 -0.401 0.000 3.360 284 H HA 0.298 4.852 4.556 -0.003 0.000 0.262 284 H C 1.799 176.840 175.328 -0.479 0.000 1.149 284 H CA 0.909 56.700 56.048 -0.430 0.000 1.181 284 H CB 0.375 29.788 29.762 -0.582 0.000 1.564 284 H HN 0.335 nan 8.280 nan 0.000 0.565 285 G N 1.280 109.484 108.800 -0.993 0.000 2.413 285 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.259 285 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.259 285 G C 1.277 175.736 174.900 -0.735 0.000 1.003 285 G CA 1.552 46.163 45.100 -0.814 0.000 0.629 285 G HN 1.458 nan 8.290 nan 0.000 0.548 286 G N -1.033 107.476 108.800 -0.483 0.000 2.507 286 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.205 286 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.205 286 G C -0.192 174.772 174.900 0.106 0.000 0.996 286 G CA 0.655 45.715 45.100 -0.066 0.000 0.776 286 G HN 1.345 nan 8.290 nan 0.000 0.532 287 N N 0.971 119.692 118.700 0.035 0.000 2.442 287 N HA 0.379 5.117 4.740 -0.003 0.000 0.265 287 N C 1.649 177.276 175.510 0.194 0.000 1.138 287 N CA -0.173 52.927 53.050 0.085 0.000 0.956 287 N CB 0.456 38.951 38.487 0.013 0.000 1.067 287 N HN 0.156 nan 8.380 nan 0.000 0.474 288 I N 2.389 123.079 120.570 0.201 0.000 2.236 288 I HA -0.331 3.837 4.170 -0.003 0.000 0.249 288 I C 0.983 177.190 176.117 0.150 0.000 1.102 288 I CA 1.396 62.830 61.300 0.223 0.000 1.365 288 I CB 0.058 38.147 38.000 0.149 0.000 1.051 288 I HN 0.639 nan 8.210 nan 0.000 0.420 289 T N -0.252 114.345 114.554 0.072 0.000 3.067 289 T HA -0.020 4.329 4.350 -0.003 0.000 0.257 289 T C 1.678 176.396 174.700 0.031 0.000 1.105 289 T CA 0.356 62.468 62.100 0.019 0.000 1.104 289 T CB 0.066 68.923 68.868 -0.019 0.000 0.925 289 T HN 0.285 nan 8.240 nan 0.000 0.498 290 K N -0.329 120.102 120.400 0.052 0.000 2.418 290 K HA 0.027 4.345 4.320 -0.003 0.000 0.195 290 K C 1.410 178.035 176.600 0.041 0.000 1.035 290 K CA 0.245 56.551 56.287 0.031 0.000 1.003 290 K CB 0.141 32.647 32.500 0.011 0.000 0.793 290 K HN 0.328 nan 8.250 nan 0.000 0.494 291 W N 0.481 121.708 121.300 -0.121 0.000 2.768 291 W HA -0.019 4.640 4.660 -0.003 0.000 0.302 291 W C 1.841 178.156 176.519 -0.340 0.000 1.080 291 W CA -0.092 57.059 57.345 -0.325 0.000 1.611 291 W CB -0.794 28.476 29.460 -0.317 0.000 1.179 291 W HN -0.348 nan 8.180 nan 0.000 0.512 292 V N 1.679 121.628 119.914 0.059 0.000 2.357 292 V HA -0.350 3.768 4.120 -0.003 0.000 0.257 292 V C 2.360 178.391 176.094 -0.105 0.000 1.082 292 V CA 1.976 64.239 62.300 -0.061 0.000 1.078 292 V CB -0.940 30.865 31.823 -0.029 0.000 0.663 292 V HN 0.134 nan 8.190 nan 0.000 0.455 293 L N -1.651 119.537 121.223 -0.057 0.000 2.109 293 L HA -0.143 4.195 4.340 -0.003 0.000 0.207 293 L C 2.369 179.202 176.870 -0.062 0.000 1.086 293 L CA 1.800 56.616 54.840 -0.040 0.000 0.760 293 L CB -0.363 41.688 42.059 -0.013 0.000 0.910 293 L HN 0.368 nan 8.230 nan 0.000 0.437 294 M N -0.471 119.077 119.600 -0.086 0.000 2.394 294 M HA -0.056 4.422 4.480 -0.003 0.000 0.264 294 M C 1.870 178.033 176.300 -0.227 0.000 1.073 294 M CA 1.348 56.594 55.300 -0.090 0.000 1.111 294 M CB -0.174 32.399 32.600 -0.044 0.000 1.401 294 M HN 0.225 nan 8.290 nan 0.000 0.448 295 G N -0.146 108.355 108.800 -0.499 0.000 2.556 295 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.215 295 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.215 295 G C 1.271 176.017 174.900 -0.258 0.000 1.258 295 G CA 0.644 45.157 45.100 -0.979 0.000 0.811 295 G HN 0.556 nan 8.290 nan 0.000 0.557 296 G N 0.643 109.370 108.800 -0.122 0.000 2.653 296 G HA2 0.182 4.140 3.960 -0.003 0.000 0.212 296 G HA3 0.182 4.140 3.960 -0.003 0.000 0.212 296 G C 1.620 176.439 174.900 -0.136 0.000 1.138 296 G CA 1.408 46.469 45.100 -0.065 0.000 0.782 296 G HN 0.673 nan 8.290 nan 0.000 0.535 297 A N 1.035 123.808 122.820 -0.078 0.000 1.835 297 A HA 0.160 4.478 4.320 -0.003 0.000 0.213 297 A C 2.288 179.848 177.584 -0.040 0.000 1.210 297 A CA 1.068 53.110 52.037 0.007 0.000 0.605 297 A CB -0.243 18.779 19.000 0.036 0.000 0.860 297 A HN 0.333 nan 8.150 nan 0.000 0.447 298 I N -0.046 120.512 120.570 -0.020 0.000 2.315 298 I HA -0.094 4.074 4.170 -0.003 0.000 0.248 298 I C 2.621 178.722 176.117 -0.027 0.000 1.117 298 I CA 0.941 62.250 61.300 0.016 0.000 1.404 298 I CB -0.967 37.077 38.000 0.073 0.000 1.071 298 I HN 0.350 nan 8.210 nan 0.000 0.419 299 G N 1.467 110.244 108.800 -0.039 0.000 2.480 299 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.216 299 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.216 299 G C 1.759 176.522 174.900 -0.228 0.000 1.200 299 G CA 0.969 46.035 45.100 -0.057 0.000 0.782 299 G HN 0.472 nan 8.290 nan 0.000 0.554 300 G N 0.749 109.228 108.800 -0.535 0.000 2.442 300 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.219 300 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.219 300 G C 1.774 176.260 174.900 -0.690 0.000 1.141 300 G CA 1.227 45.668 45.100 -1.099 0.000 0.763 300 G HN 0.476 nan 8.290 nan 0.000 0.554 301 L N 0.899 121.903 121.223 -0.365 0.000 1.971 301 L HA -0.139 4.199 4.340 -0.003 0.000 0.215 301 L C 2.828 179.711 176.870 0.021 0.000 1.072 301 L CA 2.079 56.926 54.840 0.011 0.000 0.758 301 L CB -1.168 40.931 42.059 0.067 0.000 0.889 301 L HN 0.265 nan 8.230 nan 0.000 0.433 302 C N 0.495 119.789 119.300 -0.010 0.000 2.386 302 C HA -0.170 4.288 4.460 -0.003 0.000 0.279 302 C C 2.806 177.814 174.990 0.030 0.000 1.208 302 C CA 1.035 60.066 59.018 0.021 0.000 1.747 302 C CB -2.121 25.629 27.740 0.017 0.000 2.046 302 C HN 0.809 nan 8.230 nan 0.000 0.453 303 G N -0.323 108.472 108.800 -0.008 0.000 2.532 303 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.222 303 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.222 303 G C 1.507 176.464 174.900 0.094 0.000 1.102 303 G CA 1.281 46.394 45.100 0.022 0.000 0.742 303 G HN 0.551 nan 8.290 nan 0.000 0.577 304 L N -0.396 120.892 121.223 0.109 0.000 2.049 304 L HA 0.254 4.592 4.340 -0.003 0.000 0.203 304 L C 2.662 179.619 176.870 0.145 0.000 1.074 304 L CA 0.919 55.856 54.840 0.162 0.000 0.749 304 L CB -0.227 41.954 42.059 0.203 0.000 0.907 304 L HN 0.157 nan 8.230 nan 0.000 0.439 305 L N 0.049 121.346 121.223 0.122 0.000 2.187 305 L HA -0.119 4.219 4.340 -0.003 0.000 0.213 305 L C 1.778 178.733 176.870 0.141 0.000 1.100 305 L CA 1.150 56.062 54.840 0.121 0.000 0.765 305 L CB -1.019 41.102 42.059 0.104 0.000 0.904 305 L HN 0.419 nan 8.230 nan 0.000 0.437 306 G N -1.656 107.231 108.800 0.144 0.000 3.471 306 G HA2 0.103 4.061 3.960 -0.003 0.000 0.254 306 G HA3 0.103 4.061 3.960 -0.003 0.000 0.254 306 G C 0.055 175.110 174.900 0.258 0.000 1.199 306 G CA -0.038 45.154 45.100 0.153 0.000 1.683 306 G HN 0.268 nan 8.290 nan 0.000 0.625 307 F N 0.034 120.016 119.950 0.055 0.000 2.587 307 F HA 0.057 4.582 4.527 -0.003 0.000 0.321 307 F C 0.245 176.086 175.800 0.068 0.000 1.096 307 F CA -0.383 57.646 58.000 0.048 0.000 0.887 307 F CB -0.265 38.746 39.000 0.019 0.000 1.735 307 F HN 0.367 nan 8.300 nan 0.000 0.458 308 V N -1.603 118.374 119.914 0.105 0.000 3.799 308 V HA 0.846 4.964 4.120 -0.003 0.000 0.274 308 V C 0.266 176.419 176.094 0.098 0.000 1.719 308 V CA 0.324 62.636 62.300 0.018 0.000 1.171 308 V CB 0.093 31.916 31.823 0.000 0.000 0.963 308 V HN 1.368 nan 8.190 nan 0.000 0.383 309 A N 0.055 122.965 122.820 0.151 0.000 1.833 309 A HA 0.509 4.827 4.320 -0.003 0.000 0.235 309 A C -1.982 175.708 177.584 0.176 0.000 2.559 309 A CA 0.409 52.561 52.037 0.191 0.000 2.095 309 A CB -0.730 18.435 19.000 0.276 0.000 0.424 309 A HN 0.206 nan 8.150 nan 0.000 0.957 310 P HA -0.206 nan 4.420 nan 0.000 0.218 310 P C 1.687 179.045 177.300 0.098 0.000 1.146 310 P CA 2.134 65.312 63.100 0.130 0.000 0.820 310 P CB 0.257 32.038 31.700 0.136 0.000 0.778 311 A N -0.994 121.883 122.820 0.095 0.000 2.248 311 A HA -0.099 4.220 4.320 -0.003 0.000 0.210 311 A C 1.920 179.485 177.584 -0.031 0.000 1.174 311 A CA 1.846 53.898 52.037 0.026 0.000 0.750 311 A CB -1.385 17.586 19.000 -0.048 0.000 0.780 311 A HN 0.359 nan 8.150 nan 0.000 0.478 312 T N -4.511 110.039 114.554 -0.006 0.000 3.015 312 T HA 0.246 4.594 4.350 -0.003 0.000 0.250 312 T C 1.072 175.769 174.700 -0.006 0.000 1.057 312 T CA 0.708 62.770 62.100 -0.063 0.000 1.066 312 T CB -0.092 68.745 68.868 -0.051 0.000 0.959 312 T HN 0.269 nan 8.240 nan 0.000 0.488 313 S N -0.417 115.302 115.700 0.032 0.000 2.748 313 S HA 0.662 5.130 4.470 -0.003 0.000 0.299 313 S C 0.844 175.463 174.600 0.032 0.000 1.119 313 S CA 0.309 58.533 58.200 0.039 0.000 0.997 313 S CB 0.640 63.874 63.200 0.057 0.000 1.223 313 S HN 1.371 nan 8.310 nan 0.000 0.541 314 G N 0.217 109.032 108.800 0.025 0.000 2.801 314 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.244 314 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.244 314 G C 0.941 175.829 174.900 -0.019 0.000 1.385 314 G CA 0.089 45.194 45.100 0.008 0.000 0.894 314 G HN 1.625 nan 8.290 nan 0.000 0.562 315 G N -0.978 107.789 108.800 -0.054 0.000 2.505 315 G HA2 0.270 4.228 3.960 -0.003 0.000 0.220 315 G HA3 0.270 4.228 3.960 -0.003 0.000 0.220 315 G C 2.269 177.080 174.900 -0.148 0.000 1.145 315 G CA 2.386 47.394 45.100 -0.154 0.000 0.761 315 G HN 2.825 nan 8.290 nan 0.000 0.571 316 G N -0.960 107.828 108.800 -0.020 0.000 2.217 316 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.246 316 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.246 316 G C 1.179 176.184 174.900 0.175 0.000 0.990 316 G CA 0.589 45.720 45.100 0.051 0.000 0.627 316 G HN 0.445 nan 8.290 nan 0.000 0.522 317 F N 2.244 122.235 119.950 0.067 0.000 2.011 317 F HA -0.253 4.273 4.527 -0.002 0.000 0.296 317 F C 2.920 178.772 175.800 0.088 0.000 1.144 317 F CA 2.063 60.108 58.000 0.074 0.000 1.185 317 F CB -0.539 38.492 39.000 0.052 0.000 0.961 317 F HN 0.506 nan 8.300 nan 0.000 0.485 318 N N 1.623 120.516 118.700 0.321 0.000 2.202 318 N HA -0.274 4.464 4.740 -0.003 0.000 0.197 318 N C 1.417 177.053 175.510 0.210 0.000 0.995 318 N CA 1.760 54.934 53.050 0.206 0.000 0.894 318 N CB -0.975 37.613 38.487 0.169 0.000 1.010 318 N HN 0.485 nan 8.380 nan 0.000 0.453 319 L N -2.574 118.797 121.223 0.247 0.000 2.591 319 L HA 0.351 4.690 4.340 -0.003 0.000 0.228 319 L C 1.746 178.815 176.870 0.332 0.000 1.133 319 L CA 0.221 55.259 54.840 0.330 0.000 0.880 319 L CB -0.069 42.165 42.059 0.291 0.000 1.033 319 L HN 0.066 nan 8.230 nan 0.000 0.450 320 I N 0.506 121.223 120.570 0.244 0.000 2.233 320 I HA -0.043 4.125 4.170 -0.003 0.000 0.243 320 I C -0.130 176.078 176.117 0.152 0.000 1.093 320 I CA 0.895 62.317 61.300 0.203 0.000 1.380 320 I CB -1.312 36.797 38.000 0.182 0.000 1.067 320 I HN 0.245 nan 8.210 nan 0.000 0.413 321 P HA -0.172 nan 4.420 nan 0.000 0.213 321 P C 1.896 179.214 177.300 0.031 0.000 1.170 321 P CA 1.681 64.815 63.100 0.057 0.000 0.898 321 P CB -0.034 31.690 31.700 0.040 0.000 0.787 322 I N -0.886 119.694 120.570 0.017 0.000 2.248 322 I HA -0.306 3.862 4.170 -0.003 0.000 0.248 322 I C 2.282 178.258 176.117 -0.235 0.000 1.107 322 I CA 1.711 62.907 61.300 -0.172 0.000 1.373 322 I CB -0.924 36.928 38.000 -0.247 0.000 1.055 322 I HN -0.063 nan 8.210 nan 0.000 0.418 323 A N 0.782 123.679 122.820 0.128 0.000 1.873 323 A HA -0.167 4.151 4.320 -0.003 0.000 0.215 323 A C 2.403 180.069 177.584 0.136 0.000 1.186 323 A CA 2.290 54.502 52.037 0.292 0.000 0.616 323 A CB -1.109 18.130 19.000 0.398 0.000 0.823 323 A HN 0.409 nan 8.150 nan 0.000 0.442 324 T N 0.645 115.262 114.554 0.105 0.000 2.833 324 T HA -0.036 4.313 4.350 -0.003 0.000 0.269 324 T C 2.129 176.860 174.700 0.053 0.000 1.054 324 T CA 1.474 63.626 62.100 0.086 0.000 1.135 324 T CB -0.475 68.436 68.868 0.073 0.000 0.869 324 T HN 0.585 nan 8.240 nan 0.000 0.466 325 A N 1.016 123.841 122.820 0.008 0.000 1.877 325 A HA 0.336 4.655 4.320 -0.003 0.000 0.216 325 A C 2.188 179.763 177.584 -0.014 0.000 1.186 325 A CA 1.661 53.689 52.037 -0.015 0.000 0.620 325 A CB -0.978 17.987 19.000 -0.059 0.000 0.822 325 A HN 1.041 nan 8.150 nan 0.000 0.443 326 G N -1.654 107.126 108.800 -0.034 0.000 2.145 326 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.145 326 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.145 326 G C 0.351 175.215 174.900 -0.060 0.000 1.017 326 G CA 0.442 45.535 45.100 -0.012 0.000 0.682 326 G HN 0.525 nan 8.290 nan 0.000 0.504 327 N N -0.844 117.745 118.700 -0.184 0.000 2.409 327 N HA 0.118 4.857 4.740 -0.003 0.000 0.179 327 N C 0.028 175.393 175.510 -0.242 0.000 1.032 327 N CA 0.363 53.255 53.050 -0.264 0.000 0.898 327 N CB 0.028 38.268 38.487 -0.412 0.000 0.971 327 N HN 0.337 nan 8.380 nan 0.000 0.441 328 F N 1.294 121.271 119.950 0.045 0.000 2.394 328 F HA 0.195 4.720 4.527 -0.003 0.000 0.340 328 F C 1.056 176.879 175.800 0.037 0.000 1.105 328 F CA -1.607 56.424 58.000 0.052 0.000 1.124 328 F CB 0.855 39.896 39.000 0.069 0.000 1.145 328 F HN -0.155 nan 8.300 nan 0.000 0.505 329 S N 2.801 118.640 115.700 0.233 0.000 2.614 329 S HA 0.180 4.648 4.470 -0.003 0.000 0.265 329 S C 1.189 175.858 174.600 0.116 0.000 1.303 329 S CA -0.780 57.495 58.200 0.125 0.000 1.000 329 S CB 0.810 64.063 63.200 0.088 0.000 0.935 329 S HN 0.743 nan 8.310 nan 0.000 0.551 330 M N 2.483 122.120 119.600 0.061 0.000 2.195 330 M HA 0.025 4.503 4.480 -0.003 0.000 0.260 330 M C 1.665 177.998 176.300 0.056 0.000 1.066 330 M CA 2.011 57.334 55.300 0.038 0.000 1.089 330 M CB -1.507 31.093 32.600 -0.000 0.000 1.377 330 M HN 0.922 nan 8.290 nan 0.000 0.411 331 G N -0.198 108.639 108.800 0.063 0.000 2.556 331 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.215 331 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.215 331 G C 1.392 176.363 174.900 0.119 0.000 1.258 331 G CA 0.965 46.108 45.100 0.072 0.000 0.811 331 G HN 0.495 nan 8.290 nan 0.000 0.557 332 M N 0.474 120.150 119.600 0.126 0.000 2.255 332 M HA -0.020 4.458 4.480 -0.003 0.000 0.259 332 M C 2.204 178.581 176.300 0.127 0.000 1.071 332 M CA 1.086 56.485 55.300 0.166 0.000 1.074 332 M CB -0.423 32.289 32.600 0.186 0.000 1.384 332 M HN 0.244 nan 8.290 nan 0.000 0.415 333 L N -1.967 119.318 121.223 0.103 0.000 1.961 333 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 333 L C 2.236 179.145 176.870 0.065 0.000 1.075 333 L CA 1.233 56.099 54.840 0.044 0.000 0.749 333 L CB -0.973 41.122 42.059 0.060 0.000 0.890 333 L HN 0.064 nan 8.230 nan 0.000 0.433 334 V N 0.111 120.079 119.914 0.091 0.000 2.317 334 V HA -0.385 3.733 4.120 -0.003 0.000 0.251 334 V C 2.209 178.404 176.094 0.169 0.000 1.065 334 V CA 2.438 64.819 62.300 0.136 0.000 1.049 334 V CB -0.706 31.184 31.823 0.112 0.000 0.651 334 V HN 0.437 nan 8.190 nan 0.000 0.450 335 F N 0.597 120.573 119.950 0.043 0.000 2.046 335 F HA -0.230 4.295 4.527 -0.003 0.000 0.297 335 F C 2.192 178.007 175.800 0.024 0.000 1.123 335 F CA 2.201 60.217 58.000 0.027 0.000 1.199 335 F CB -0.316 38.686 39.000 0.004 0.000 0.972 335 F HN 0.068 nan 8.300 nan 0.000 0.474 336 I N -0.380 120.000 120.570 -0.317 0.000 2.315 336 I HA -0.301 3.867 4.170 -0.003 0.000 0.251 336 I C 2.256 178.252 176.117 -0.201 0.000 1.125 336 I CA 1.176 62.227 61.300 -0.414 0.000 1.392 336 I CB -0.655 37.188 38.000 -0.262 0.000 1.065 336 I HN 0.286 nan 8.210 nan 0.000 0.424 337 F N 1.465 121.277 119.950 -0.231 0.000 2.000 337 F HA -0.198 4.327 4.527 -0.003 0.000 0.295 337 F C 2.418 178.128 175.800 -0.149 0.000 1.159 337 F CA 1.678 59.576 58.000 -0.169 0.000 1.171 337 F CB -0.941 37.969 39.000 -0.149 0.000 0.971 337 F HN -0.236 nan 8.300 nan 0.000 0.479 338 V N 1.192 120.970 119.914 -0.226 0.000 2.233 338 V HA -0.421 3.698 4.120 -0.003 0.000 0.252 338 V C 2.784 178.730 176.094 -0.246 0.000 1.063 338 V CA 2.563 64.699 62.300 -0.273 0.000 1.032 338 V CB -1.851 29.919 31.823 -0.088 0.000 0.645 338 V HN 0.593 nan 8.190 nan 0.000 0.446 339 A N -0.224 122.392 122.820 -0.340 0.000 1.896 339 A HA -0.339 3.979 4.320 -0.003 0.000 0.220 339 A C 2.330 179.802 177.584 -0.186 0.000 1.206 339 A CA 2.660 54.497 52.037 -0.333 0.000 0.647 339 A CB -0.628 17.954 19.000 -0.697 0.000 0.828 339 A HN 0.596 nan 8.150 nan 0.000 0.455 340 R N -1.055 119.331 120.500 -0.190 0.000 2.090 340 R HA -0.013 4.325 4.340 -0.003 0.000 0.228 340 R C 1.957 178.240 176.300 -0.029 0.000 1.110 340 R CA 1.175 57.226 56.100 -0.081 0.000 0.973 340 R CB -0.595 29.671 30.300 -0.056 0.000 0.869 340 R HN 0.404 nan 8.270 nan 0.000 0.440 341 V N 1.463 121.294 119.914 -0.139 0.000 2.546 341 V HA -0.259 3.859 4.120 -0.003 0.000 0.254 341 V C 2.069 178.276 176.094 0.190 0.000 1.076 341 V CA 1.682 63.978 62.300 -0.007 0.000 1.087 341 V CB -0.459 31.247 31.823 -0.196 0.000 0.674 341 V HN 0.284 nan 8.190 nan 0.000 0.470 342 I N 0.072 120.685 120.570 0.071 0.000 2.731 342 I HA -0.115 4.053 4.170 -0.003 0.000 0.235 342 I C 2.768 178.940 176.117 0.092 0.000 1.064 342 I CA 1.385 62.734 61.300 0.082 0.000 1.439 342 I CB -0.790 37.224 38.000 0.024 0.000 1.255 342 I HN 0.396 nan 8.210 nan 0.000 0.446 343 T N -1.105 113.484 114.554 0.058 0.000 2.714 343 T HA -0.242 4.106 4.350 -0.003 0.000 0.268 343 T C 1.710 176.477 174.700 0.112 0.000 1.036 343 T CA 2.230 64.373 62.100 0.072 0.000 1.148 343 T CB -1.205 67.689 68.868 0.044 0.000 0.856 343 T HN 0.272 nan 8.240 nan 0.000 0.462 344 T N 2.505 117.142 114.554 0.139 0.000 2.614 344 T HA 0.078 4.426 4.350 -0.003 0.000 0.263 344 T C 1.958 176.797 174.700 0.232 0.000 1.055 344 T CA 1.391 63.608 62.100 0.195 0.000 1.162 344 T CB -0.601 68.426 68.868 0.264 0.000 0.863 344 T HN 0.296 nan 8.240 nan 0.000 0.414 345 L N 0.519 121.874 121.223 0.220 0.000 1.944 345 L HA -0.140 4.198 4.340 -0.003 0.000 0.218 345 L C 2.544 179.515 176.870 0.169 0.000 1.075 345 L CA 1.244 56.182 54.840 0.163 0.000 0.767 345 L CB -0.858 41.272 42.059 0.120 0.000 0.890 345 L HN 0.212 nan 8.230 nan 0.000 0.434 346 L N -0.770 120.535 121.223 0.135 0.000 2.283 346 L HA -0.289 4.049 4.340 -0.003 0.000 0.217 346 L C 2.178 179.142 176.870 0.156 0.000 1.104 346 L CA 1.774 56.688 54.840 0.124 0.000 0.772 346 L CB -0.542 41.575 42.059 0.097 0.000 0.899 346 L HN 0.363 nan 8.230 nan 0.000 0.439 347 C N -2.579 116.830 119.300 0.182 0.000 2.513 347 C HA 0.096 4.555 4.460 -0.003 0.000 0.292 347 C C 2.308 177.444 174.990 0.243 0.000 1.359 347 C CA 0.074 59.213 59.018 0.201 0.000 1.778 347 C CB -0.651 27.192 27.740 0.171 0.000 2.180 347 C HN 0.666 nan 8.230 nan 0.000 0.509 348 F N 1.825 121.832 119.950 0.096 0.000 2.123 348 F HA 0.006 4.532 4.527 -0.003 0.000 0.289 348 F C 2.423 178.279 175.800 0.092 0.000 1.099 348 F CA 1.824 59.872 58.000 0.080 0.000 1.234 348 F CB -0.741 38.309 39.000 0.082 0.000 1.034 348 F HN -0.003 nan 8.300 nan 0.000 0.479 349 S N -0.133 115.618 115.700 0.085 0.000 2.462 349 S HA -0.182 4.286 4.470 -0.003 0.000 0.243 349 S C 1.762 176.390 174.600 0.047 0.000 1.003 349 S CA 1.149 59.340 58.200 -0.014 0.000 0.970 349 S CB -0.927 62.320 63.200 0.078 0.000 0.762 349 S HN 0.529 nan 8.310 nan 0.000 0.510 350 S N 0.719 116.495 115.700 0.126 0.000 2.763 350 S HA 0.339 4.807 4.470 -0.003 0.000 0.237 350 S C 1.323 176.115 174.600 0.321 0.000 0.966 350 S CA 0.330 58.703 58.200 0.287 0.000 1.017 350 S CB -0.631 62.760 63.200 0.318 0.000 0.780 350 S HN 0.612 nan 8.310 nan 0.000 0.476 351 G N 0.761 109.604 108.800 0.071 0.000 2.309 351 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.286 351 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.286 351 G C 0.399 175.150 174.900 -0.247 0.000 1.002 351 G CA 0.247 45.294 45.100 -0.088 0.000 0.786 351 G HN 1.375 nan 8.290 nan 0.000 0.511 352 A N 0.610 123.294 122.820 -0.226 0.000 2.407 352 A HA 0.620 4.938 4.320 -0.003 0.000 0.248 352 A C -1.163 176.206 177.584 -0.359 0.000 1.082 352 A CA -0.811 50.858 52.037 -0.614 0.000 0.785 352 A CB 0.520 19.226 19.000 -0.490 0.000 1.020 352 A HN 0.260 nan 8.150 nan 0.000 0.489 353 P HA 0.348 nan 4.420 nan 0.000 0.269 353 P C 0.074 177.345 177.300 -0.048 0.000 1.263 353 P CA 0.737 63.732 63.100 -0.176 0.000 0.813 353 P CB 0.300 31.894 31.700 -0.177 0.000 0.868 354 G N 1.935 110.770 108.800 0.059 0.000 2.384 354 G HA2 0.482 4.441 3.960 -0.003 0.000 0.300 354 G HA3 0.482 4.441 3.960 -0.003 0.000 0.300 354 G C -0.909 174.150 174.900 0.265 0.000 1.582 354 G CA -0.398 44.783 45.100 0.135 0.000 0.875 354 G HN 0.537 nan 8.290 nan 0.000 0.628 355 G N -1.094 107.811 108.800 0.175 0.000 2.552 355 G HA2 0.596 4.554 3.960 -0.003 0.000 0.318 355 G HA3 0.596 4.554 3.960 -0.003 0.000 0.318 355 G C 0.298 175.114 174.900 -0.138 0.000 1.240 355 G CA -0.552 44.607 45.100 0.098 0.000 1.002 355 G HN 1.038 nan 8.290 nan 0.000 0.493 356 I N -0.133 120.201 120.570 -0.394 0.000 4.009 356 I HA 0.313 4.482 4.170 -0.003 0.000 0.331 356 I C 1.002 177.074 176.117 -0.076 0.000 1.462 356 I CA -0.455 60.631 61.300 -0.356 0.000 1.117 356 I CB -0.072 37.477 38.000 -0.751 0.000 1.091 356 I HN 0.545 nan 8.210 nan 0.000 0.410 357 F N 1.634 121.567 119.950 -0.028 0.000 2.053 357 F HA -0.118 4.408 4.527 -0.003 0.000 0.292 357 F C 2.448 178.278 175.800 0.051 0.000 1.125 357 F CA 2.233 60.256 58.000 0.038 0.000 1.193 357 F CB -0.145 38.922 39.000 0.111 0.000 0.996 357 F HN 0.143 nan 8.300 nan 0.000 0.470 358 A N 1.423 124.446 122.820 0.339 0.000 1.842 358 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 358 A C -0.301 177.276 177.584 -0.012 0.000 1.206 358 A CA 2.124 54.240 52.037 0.131 0.000 0.630 358 A CB -2.514 16.313 19.000 -0.288 0.000 0.839 358 A HN 0.396 nan 8.150 nan 0.000 0.447 359 P HA -0.202 nan 4.420 nan 0.000 0.221 359 P C 1.506 178.798 177.300 -0.013 0.000 1.141 359 P CA 1.528 64.602 63.100 -0.044 0.000 0.794 359 P CB -0.261 31.423 31.700 -0.027 0.000 0.764 360 M N -1.369 118.205 119.600 -0.044 0.000 2.254 360 M HA -0.065 4.413 4.480 -0.003 0.000 0.265 360 M C 2.273 178.551 176.300 -0.037 0.000 1.066 360 M CA 1.299 56.549 55.300 -0.084 0.000 1.123 360 M CB -0.514 31.978 32.600 -0.180 0.000 1.388 360 M HN -0.065 nan 8.290 nan 0.000 0.425 361 L N -0.240 120.985 121.223 0.003 0.000 1.976 361 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 361 L C 2.811 179.748 176.870 0.111 0.000 1.071 361 L CA 1.497 56.382 54.840 0.075 0.000 0.746 361 L CB -1.020 41.169 42.059 0.216 0.000 0.890 361 L HN 0.279 nan 8.230 nan 0.000 0.432 362 A N 0.312 123.211 122.820 0.131 0.000 1.896 362 A HA -0.253 4.066 4.320 -0.003 0.000 0.220 362 A C 2.235 179.890 177.584 0.118 0.000 1.206 362 A CA 2.079 54.196 52.037 0.133 0.000 0.647 362 A CB -1.016 18.048 19.000 0.106 0.000 0.828 362 A HN 0.403 nan 8.150 nan 0.000 0.455 363 L N -1.070 120.218 121.223 0.107 0.000 2.012 363 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 363 L C 2.909 179.861 176.870 0.137 0.000 1.073 363 L CA 1.590 56.532 54.840 0.171 0.000 0.748 363 L CB -1.631 40.513 42.059 0.140 0.000 0.891 363 L HN 0.532 nan 8.230 nan 0.000 0.431 364 G N 0.018 108.921 108.800 0.173 0.000 2.514 364 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.217 364 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.217 364 G C 1.537 176.564 174.900 0.212 0.000 1.198 364 G CA 1.593 46.873 45.100 0.300 0.000 0.780 364 G HN 0.332 nan 8.290 nan 0.000 0.565 365 T N 1.011 115.641 114.554 0.127 0.000 2.570 365 T HA -0.210 4.138 4.350 -0.003 0.000 0.266 365 T C 2.477 177.237 174.700 0.100 0.000 1.071 365 T CA 1.927 64.097 62.100 0.116 0.000 1.172 365 T CB -0.731 68.215 68.868 0.131 0.000 0.864 365 T HN 0.055 nan 8.240 nan 0.000 0.421 366 V N 1.710 121.666 119.914 0.070 0.000 2.324 366 V HA -0.156 3.962 4.120 -0.003 0.000 0.250 366 V C 2.436 178.433 176.094 -0.160 0.000 1.060 366 V CA 1.711 64.010 62.300 -0.000 0.000 1.042 366 V CB -0.869 30.958 31.823 0.006 0.000 0.650 366 V HN 0.324 nan 8.190 nan 0.000 0.450 367 L N 1.363 122.398 121.223 -0.313 0.000 2.027 367 L HA 0.042 4.380 4.340 -0.003 0.000 0.206 367 L C 2.348 179.141 176.870 -0.128 0.000 1.074 367 L CA 2.456 56.971 54.840 -0.541 0.000 0.745 367 L CB -1.451 40.102 42.059 -0.844 0.000 0.898 367 L HN 0.237 nan 8.230 nan 0.000 0.433 368 G N -1.320 107.546 108.800 0.110 0.000 2.514 368 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.217 368 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.217 368 G C 1.388 176.414 174.900 0.209 0.000 1.198 368 G CA 1.475 46.709 45.100 0.223 0.000 0.780 368 G HN 0.442 nan 8.290 nan 0.000 0.565 369 T N 1.969 116.612 114.554 0.147 0.000 2.531 369 T HA -0.252 4.096 4.350 -0.003 0.000 0.261 369 T C 2.751 177.491 174.700 0.067 0.000 1.141 369 T CA 2.710 64.886 62.100 0.128 0.000 1.176 369 T CB -0.909 68.032 68.868 0.121 0.000 0.863 369 T HN 0.500 nan 8.240 nan 0.000 0.424 370 A N 1.054 123.886 122.820 0.020 0.000 1.896 370 A HA -0.210 4.108 4.320 -0.003 0.000 0.220 370 A C 2.056 179.604 177.584 -0.061 0.000 1.206 370 A CA 2.396 54.413 52.037 -0.034 0.000 0.647 370 A CB -1.336 17.616 19.000 -0.081 0.000 0.828 370 A HN 0.523 nan 8.150 nan 0.000 0.455 371 F N 0.964 120.828 119.950 -0.144 0.000 2.192 371 F HA -0.095 4.431 4.527 -0.003 0.000 0.301 371 F C 2.235 177.823 175.800 -0.352 0.000 1.079 371 F CA 1.396 59.286 58.000 -0.182 0.000 1.303 371 F CB -0.632 38.316 39.000 -0.086 0.000 1.024 371 F HN 0.231 nan 8.300 nan 0.000 0.494 372 G N 0.391 109.068 108.800 -0.205 0.000 2.575 372 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.215 372 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.215 372 G C 1.646 176.273 174.900 -0.455 0.000 1.262 372 G CA 1.095 45.864 45.100 -0.552 0.000 0.807 372 G HN 0.356 nan 8.290 nan 0.000 0.567 373 M N -0.015 119.448 119.600 -0.228 0.000 2.128 373 M HA -0.213 4.265 4.480 -0.003 0.000 0.253 373 M C 2.623 178.770 176.300 -0.255 0.000 1.079 373 M CA 1.496 56.687 55.300 -0.182 0.000 1.082 373 M CB -0.666 31.873 32.600 -0.103 0.000 1.335 373 M HN 0.152 nan 8.290 nan 0.000 0.401 374 V N 0.075 119.788 119.914 -0.335 0.000 2.261 374 V HA -0.289 3.830 4.120 -0.003 0.000 0.246 374 V C 2.644 178.475 176.094 -0.438 0.000 1.047 374 V CA 2.060 64.133 62.300 -0.379 0.000 1.015 374 V CB -1.495 30.053 31.823 -0.458 0.000 0.642 374 V HN 0.580 nan 8.190 nan 0.000 0.446 375 A N 0.103 122.582 122.820 -0.569 0.000 1.859 375 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 375 A C 2.412 179.888 177.584 -0.180 0.000 1.198 375 A CA 2.482 54.285 52.037 -0.389 0.000 0.629 375 A CB -1.019 17.563 19.000 -0.697 0.000 0.830 375 A HN 0.300 nan 8.150 nan 0.000 0.446 376 V N 1.210 120.990 119.914 -0.222 0.000 2.226 376 V HA -0.432 3.687 4.120 -0.003 0.000 0.254 376 V C 2.701 178.729 176.094 -0.111 0.000 1.065 376 V CA 2.959 65.198 62.300 -0.102 0.000 1.039 376 V CB -1.214 30.547 31.823 -0.103 0.000 0.653 376 V HN 0.946 nan 8.190 nan 0.000 0.450 377 E N -0.021 120.076 120.200 -0.172 0.000 2.150 377 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 377 E C 2.186 178.616 176.600 -0.283 0.000 0.985 377 E CA 1.485 57.774 56.400 -0.186 0.000 0.814 377 E CB -0.459 29.137 29.700 -0.174 0.000 0.752 377 E HN 0.567 nan 8.360 nan 0.000 0.466 378 L N -0.151 120.808 121.223 -0.440 0.000 2.013 378 L HA -0.114 4.224 4.340 -0.003 0.000 0.212 378 L C 0.308 176.601 176.870 -0.961 0.000 1.073 378 L CA 1.113 55.456 54.840 -0.828 0.000 0.753 378 L CB -0.122 41.180 42.059 -1.263 0.000 0.890 378 L HN 0.166 nan 8.230 nan 0.000 0.432 379 F N -1.871 117.957 119.950 -0.204 0.000 2.659 379 F HA 0.339 4.865 4.527 -0.003 0.000 0.342 379 F C -1.928 173.754 175.800 -0.197 0.000 1.168 379 F CA -2.296 55.547 58.000 -0.260 0.000 1.003 379 F CB 0.371 39.067 39.000 -0.507 0.000 1.267 379 F HN -0.237 nan 8.300 nan 0.000 0.463 380 P HA -0.086 nan 4.420 nan 0.000 0.251 380 P C 0.795 177.996 177.300 -0.166 0.000 1.223 380 P CA 0.677 63.725 63.100 -0.087 0.000 0.796 380 P CB 0.442 32.075 31.700 -0.112 0.000 1.068 381 Q N -0.694 119.078 119.800 -0.047 0.000 2.451 381 Q HA -0.087 4.251 4.340 -0.003 0.000 0.206 381 Q C 1.106 177.352 176.000 0.411 0.000 0.947 381 Q CA 0.821 56.664 55.803 0.067 0.000 0.937 381 Q CB -0.901 27.906 28.738 0.115 0.000 1.025 381 Q HN 0.419 nan 8.270 nan 0.000 0.511 382 Y N 0.359 120.771 120.300 0.187 0.000 2.466 382 Y HA 0.044 4.592 4.550 -0.003 0.000 0.272 382 Y C -0.261 175.827 175.900 0.314 0.000 1.169 382 Y CA -0.457 57.783 58.100 0.235 0.000 1.285 382 Y CB 0.117 38.658 38.460 0.136 0.000 1.078 382 Y HN 0.282 nan 8.280 nan 0.000 0.523 383 H N 0.116 119.338 119.070 0.253 0.000 2.527 383 H HA -0.182 4.373 4.556 -0.003 0.000 0.321 383 H C -0.260 175.175 175.328 0.179 0.000 1.092 383 H CA 0.182 56.332 56.048 0.170 0.000 1.118 383 H CB -2.094 27.745 29.762 0.129 0.000 1.536 383 H HN 0.294 nan 8.280 nan 0.000 0.407 384 L N -0.074 121.313 121.223 0.273 0.000 2.475 384 L HA 0.326 4.664 4.340 -0.003 0.000 0.253 384 L C 1.021 178.024 176.870 0.222 0.000 1.198 384 L CA -0.027 54.989 54.840 0.293 0.000 0.814 384 L CB 0.670 42.919 42.059 0.316 0.000 1.134 384 L HN 0.446 nan 8.230 nan 0.000 0.478 385 E N -0.358 120.003 120.200 0.269 0.000 2.409 385 E HA 0.294 4.642 4.350 -0.003 0.000 0.259 385 E C 0.228 176.990 176.600 0.270 0.000 0.932 385 E CA -0.248 56.271 56.400 0.199 0.000 0.809 385 E CB 1.674 31.472 29.700 0.163 0.000 1.341 385 E HN 0.694 nan 8.360 nan 0.000 0.405 386 A N 3.882 126.806 122.820 0.173 0.000 1.944 386 A HA -0.305 4.013 4.320 -0.003 0.000 0.222 386 A C 1.975 179.736 177.584 0.295 0.000 1.237 386 A CA 2.545 54.689 52.037 0.178 0.000 0.668 386 A CB -1.364 17.673 19.000 0.062 0.000 0.830 386 A HN 0.845 nan 8.150 nan 0.000 0.471 387 G N -0.820 108.097 108.800 0.195 0.000 2.656 387 G HA2 -0.420 3.539 3.960 -0.003 0.000 0.223 387 G HA3 -0.420 3.539 3.960 -0.003 0.000 0.223 387 G C 1.790 176.802 174.900 0.187 0.000 1.130 387 G CA 2.849 48.046 45.100 0.162 0.000 0.758 387 G HN 1.059 nan 8.290 nan 0.000 0.608 388 T N -1.647 113.046 114.554 0.231 0.000 2.821 388 T HA -0.024 4.325 4.350 -0.003 0.000 0.267 388 T C 2.108 176.912 174.700 0.174 0.000 1.046 388 T CA 1.351 63.536 62.100 0.141 0.000 1.139 388 T CB -0.411 68.508 68.868 0.085 0.000 0.871 388 T HN 0.171 nan 8.240 nan 0.000 0.454 389 F N 2.233 122.318 119.950 0.224 0.000 2.259 389 F HA 0.409 4.934 4.527 -0.003 0.000 0.298 389 F C 2.805 178.682 175.800 0.127 0.000 1.088 389 F CA 0.208 58.330 58.000 0.202 0.000 1.358 389 F CB -0.855 38.229 39.000 0.140 0.000 1.040 389 F HN 0.269 nan 8.300 nan 0.000 0.505 390 A N -0.510 122.489 122.820 0.298 0.000 2.248 390 A HA 0.024 4.342 4.320 -0.003 0.000 0.210 390 A C 1.992 179.641 177.584 0.109 0.000 1.174 390 A CA 1.127 53.274 52.037 0.184 0.000 0.750 390 A CB -0.835 18.261 19.000 0.161 0.000 0.780 390 A HN 0.494 nan 8.150 nan 0.000 0.478 391 I N -2.453 118.164 120.570 0.079 0.000 4.433 391 I HA 0.066 4.234 4.170 -0.003 0.000 0.322 391 I C 2.355 178.428 176.117 -0.074 0.000 1.284 391 I CA 0.749 62.047 61.300 -0.004 0.000 1.269 391 I CB 0.111 38.098 38.000 -0.021 0.000 1.219 391 I HN 0.231 nan 8.210 nan 0.000 0.436 392 A N 0.635 123.420 122.820 -0.058 0.000 2.172 392 A HA 0.031 4.349 4.320 -0.003 0.000 0.216 392 A C 1.904 179.357 177.584 -0.218 0.000 1.154 392 A CA 1.720 53.679 52.037 -0.131 0.000 0.701 392 A CB -0.698 18.320 19.000 0.030 0.000 0.789 392 A HN 0.451 nan 8.150 nan 0.000 0.465 393 G N -1.724 106.959 108.800 -0.195 0.000 3.274 393 G HA2 0.231 4.189 3.960 -0.003 0.000 0.250 393 G HA3 0.231 4.189 3.960 -0.003 0.000 0.250 393 G C 1.103 175.842 174.900 -0.268 0.000 1.024 393 G CA 0.523 45.361 45.100 -0.436 0.000 0.840 393 G HN 0.391 nan 8.290 nan 0.000 0.522 394 M N 0.866 120.391 119.600 -0.124 0.000 2.213 394 M HA 0.081 4.559 4.480 -0.003 0.000 0.263 394 M C 1.821 178.062 176.300 -0.098 0.000 1.062 394 M CA 1.954 57.227 55.300 -0.046 0.000 1.105 394 M CB 0.108 32.701 32.600 -0.011 0.000 1.385 394 M HN 0.123 nan 8.290 nan 0.000 0.417 395 G N -1.369 107.318 108.800 -0.189 0.000 3.519 395 G HA2 0.450 4.408 3.960 -0.003 0.000 0.269 395 G HA3 0.450 4.408 3.960 -0.003 0.000 0.269 395 G C 1.005 175.725 174.900 -0.300 0.000 1.028 395 G CA 0.372 45.343 45.100 -0.214 0.000 0.809 395 G HN 0.529 nan 8.290 nan 0.000 0.521 396 A N 0.352 122.882 122.820 -0.483 0.000 1.970 396 A HA 0.212 4.531 4.320 -0.003 0.000 0.216 396 A C 1.789 179.155 177.584 -0.363 0.000 1.170 396 A CA 0.481 52.120 52.037 -0.664 0.000 0.645 396 A CB -0.156 17.984 19.000 -1.434 0.000 0.816 396 A HN 0.378 nan 8.150 nan 0.000 0.447 397 L N -0.053 121.107 121.223 -0.105 0.000 2.693 397 L HA 0.215 4.554 4.340 -0.003 0.000 0.242 397 L C 0.874 177.710 176.870 -0.057 0.000 1.157 397 L CA 0.707 55.667 54.840 0.201 0.000 0.929 397 L CB -0.366 41.874 42.059 0.302 0.000 1.103 397 L HN 0.428 nan 8.230 nan 0.000 0.430 398 L N -0.729 120.395 121.223 -0.165 0.000 2.653 398 L HA 0.232 4.570 4.340 -0.003 0.000 0.230 398 L C 1.817 178.577 176.870 -0.182 0.000 1.055 398 L CA 0.444 55.128 54.840 -0.260 0.000 0.880 398 L CB 0.089 41.930 42.059 -0.364 0.000 1.195 398 L HN 0.227 nan 8.230 nan 0.000 0.492 399 A N -0.307 122.417 122.820 -0.159 0.000 2.412 399 A HA 0.573 4.892 4.320 -0.003 0.000 0.253 399 A C 1.175 178.712 177.584 -0.079 0.000 1.334 399 A CA 0.934 52.894 52.037 -0.128 0.000 0.929 399 A CB -0.370 18.534 19.000 -0.160 0.000 0.983 399 A HN 0.367 nan 8.150 nan 0.000 0.508 400 A N -2.190 120.600 122.820 -0.050 0.000 1.570 400 A HA 0.274 4.593 4.320 -0.003 0.000 0.212 400 A C 1.926 179.500 177.584 -0.017 0.000 1.855 400 A CA 1.022 53.052 52.037 -0.012 0.000 1.415 400 A CB -0.584 18.453 19.000 0.062 0.000 1.376 400 A HN 0.257 nan 8.150 nan 0.000 0.370 401 S N -0.148 115.542 115.700 -0.017 0.000 2.325 401 S HA 0.076 4.544 4.470 -0.003 0.000 0.213 401 S C 1.615 176.209 174.600 -0.010 0.000 1.031 401 S CA 1.435 59.641 58.200 0.010 0.000 0.984 401 S CB -0.292 62.937 63.200 0.049 0.000 0.939 401 S HN 0.434 nan 8.310 nan 0.000 0.438 402 I N 1.368 121.881 120.570 -0.094 0.000 3.684 402 I HA 0.101 4.269 4.170 -0.003 0.000 0.304 402 I C -0.234 175.820 176.117 -0.105 0.000 1.278 402 I CA 0.187 61.389 61.300 -0.163 0.000 1.272 402 I CB -0.145 37.599 38.000 -0.427 0.000 1.029 402 I HN 0.224 nan 8.210 nan 0.000 0.458 403 R N 0.876 121.329 120.500 -0.078 0.000 3.184 403 R HA -0.212 4.126 4.340 -0.003 0.000 0.242 403 R C 0.204 176.469 176.300 -0.058 0.000 0.907 403 R CA 0.516 56.579 56.100 -0.063 0.000 0.618 403 R CB -2.098 28.179 30.300 -0.039 0.000 1.016 403 R HN 0.415 nan 8.270 nan 0.000 0.469 404 A N -0.680 122.103 122.820 -0.062 0.000 3.214 404 A HA 0.406 4.724 4.320 -0.003 0.000 0.304 404 A C -1.654 175.908 177.584 -0.037 0.000 0.969 404 A CA -1.279 50.750 52.037 -0.014 0.000 0.986 404 A CB 0.641 19.695 19.000 0.090 0.000 1.073 404 A HN 0.027 nan 8.150 nan 0.000 0.487 405 P HA -0.258 nan 4.420 nan 0.000 0.210 405 P C 1.745 179.000 177.300 -0.076 0.000 1.151 405 P CA 1.058 64.104 63.100 -0.091 0.000 0.949 405 P CB 0.158 31.802 31.700 -0.092 0.000 0.786 406 L N -0.958 120.230 121.223 -0.057 0.000 2.064 406 L HA -0.227 4.111 4.340 -0.003 0.000 0.216 406 L C 2.098 178.949 176.870 -0.033 0.000 1.077 406 L CA 2.291 57.104 54.840 -0.046 0.000 0.766 406 L CB -1.784 40.256 42.059 -0.033 0.000 0.890 406 L HN 0.024 nan 8.230 nan 0.000 0.435 407 T N -0.982 113.573 114.554 0.003 0.000 2.867 407 T HA -0.036 4.312 4.350 -0.003 0.000 0.268 407 T C 1.578 176.249 174.700 -0.048 0.000 1.057 407 T CA 1.013 63.129 62.100 0.026 0.000 1.136 407 T CB -0.558 68.429 68.868 0.198 0.000 0.874 407 T HN 0.610 nan 8.240 nan 0.000 0.466 408 G N 2.173 110.934 108.800 -0.065 0.000 2.547 408 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.214 408 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.214 408 G C 1.412 176.238 174.900 -0.124 0.000 1.254 408 G CA 0.393 45.426 45.100 -0.112 0.000 0.817 408 G HN 0.333 nan 8.290 nan 0.000 0.551 409 I N 1.492 121.986 120.570 -0.127 0.000 2.181 409 I HA -0.287 3.882 4.170 -0.003 0.000 0.240 409 I C 2.800 178.849 176.117 -0.114 0.000 1.006 409 I CA 1.593 62.814 61.300 -0.132 0.000 1.284 409 I CB -1.201 36.725 38.000 -0.123 0.000 0.990 409 I HN 0.197 nan 8.210 nan 0.000 0.408 410 I N -0.272 120.242 120.570 -0.094 0.000 2.493 410 I HA -0.251 3.917 4.170 -0.003 0.000 0.254 410 I C 2.521 178.572 176.117 -0.110 0.000 1.160 410 I CA 0.768 62.019 61.300 -0.082 0.000 1.445 410 I CB -0.219 37.743 38.000 -0.063 0.000 1.086 410 I HN 0.229 nan 8.210 nan 0.000 0.433 411 L N 0.217 121.350 121.223 -0.149 0.000 2.156 411 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 411 L C 2.262 179.038 176.870 -0.157 0.000 1.095 411 L CA 1.496 56.206 54.840 -0.218 0.000 0.770 411 L CB -0.237 41.614 42.059 -0.346 0.000 0.914 411 L HN -0.088 nan 8.230 nan 0.000 0.439 412 V N -0.281 119.560 119.914 -0.120 0.000 2.223 412 V HA -0.312 3.806 4.120 -0.003 0.000 0.244 412 V C 2.459 178.511 176.094 -0.070 0.000 1.045 412 V CA 2.078 64.327 62.300 -0.086 0.000 1.000 412 V CB -0.687 31.077 31.823 -0.099 0.000 0.635 412 V HN 0.521 nan 8.190 nan 0.000 0.445 413 L N -0.055 121.123 121.223 -0.074 0.000 1.991 413 L HA -0.284 4.054 4.340 -0.003 0.000 0.221 413 L C 2.742 179.594 176.870 -0.029 0.000 1.079 413 L CA 2.159 56.973 54.840 -0.044 0.000 0.778 413 L CB -0.638 41.405 42.059 -0.027 0.000 0.893 413 L HN 0.376 nan 8.230 nan 0.000 0.437 414 E N -0.133 120.040 120.200 -0.043 0.000 2.233 414 E HA -0.294 4.054 4.350 -0.003 0.000 0.210 414 E C 1.638 178.221 176.600 -0.029 0.000 1.046 414 E CA 2.391 58.765 56.400 -0.043 0.000 0.844 414 E CB -0.257 29.394 29.700 -0.082 0.000 0.741 414 E HN 0.764 nan 8.360 nan 0.000 0.465 415 M N -2.893 116.688 119.600 -0.031 0.000 2.511 415 M HA 0.223 4.701 4.480 -0.003 0.000 0.387 415 M C 1.045 177.333 176.300 -0.019 0.000 1.112 415 M CA 0.163 55.452 55.300 -0.018 0.000 0.921 415 M CB 0.831 33.425 32.600 -0.010 0.000 1.501 415 M HN -0.129 nan 8.290 nan 0.000 0.538 416 T N -5.081 109.461 114.554 -0.019 0.000 2.964 416 T HA 0.128 4.477 4.350 -0.003 0.000 0.249 416 T C 0.751 175.446 174.700 -0.008 0.000 1.000 416 T CA 0.607 62.697 62.100 -0.016 0.000 0.992 416 T CB 0.062 68.915 68.868 -0.026 0.000 1.087 416 T HN 0.360 nan 8.240 nan 0.000 0.489 417 D N 1.841 122.240 120.400 -0.002 0.000 2.837 417 D HA -0.155 4.483 4.640 -0.003 0.000 0.230 417 D C -0.564 175.748 176.300 0.021 0.000 1.152 417 D CA 0.460 54.469 54.000 0.015 0.000 0.736 417 D CB -1.998 38.810 40.800 0.013 0.000 1.084 417 D HN 0.685 nan 8.370 nan 0.000 0.429 418 N N 0.281 118.982 118.700 0.002 0.000 2.699 418 N HA 0.035 4.773 4.740 -0.003 0.000 0.317 418 N C 0.779 176.270 175.510 -0.031 0.000 1.661 418 N CA -0.368 52.676 53.050 -0.010 0.000 0.979 418 N CB 0.158 38.620 38.487 -0.041 0.000 1.329 418 N HN 0.245 nan 8.380 nan 0.000 0.497 419 Y N 2.171 122.434 120.300 -0.062 0.000 2.348 419 Y HA -0.321 4.228 4.550 -0.002 0.000 0.285 419 Y C 2.047 177.897 175.900 -0.082 0.000 1.173 419 Y CA 1.908 59.966 58.100 -0.070 0.000 1.263 419 Y CB 0.207 38.634 38.460 -0.055 0.000 0.974 419 Y HN 0.349 nan 8.280 nan 0.000 0.547 420 Q N -0.141 119.652 119.800 -0.012 0.000 2.364 420 Q HA -0.123 4.215 4.340 -0.003 0.000 0.209 420 Q C 1.520 177.395 176.000 -0.207 0.000 0.977 420 Q CA 1.751 57.521 55.803 -0.055 0.000 0.885 420 Q CB -0.463 28.265 28.738 -0.017 0.000 0.941 420 Q HN 0.538 nan 8.270 nan 0.000 0.464 421 L N -0.449 120.609 121.223 -0.275 0.000 2.607 421 L HA 0.128 4.467 4.340 -0.003 0.000 0.228 421 L C 1.539 178.144 176.870 -0.441 0.000 1.123 421 L CA -0.322 54.307 54.840 -0.352 0.000 0.890 421 L CB 0.027 41.909 42.059 -0.294 0.000 1.103 421 L HN 0.188 nan 8.230 nan 0.000 0.468 422 I N 0.265 120.498 120.570 -0.561 0.000 2.185 422 I HA -0.332 3.836 4.170 -0.003 0.000 0.246 422 I C 2.216 178.079 176.117 -0.424 0.000 1.088 422 I CA 1.603 62.546 61.300 -0.594 0.000 1.347 422 I CB -0.034 37.332 38.000 -1.057 0.000 1.041 422 I HN 0.180 nan 8.210 nan 0.000 0.415 423 L N 0.676 121.671 121.223 -0.381 0.000 2.046 423 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 423 L C -0.526 176.145 176.870 -0.331 0.000 1.077 423 L CA 2.162 56.831 54.840 -0.285 0.000 0.747 423 L CB -1.646 40.281 42.059 -0.221 0.000 0.896 423 L HN 0.162 nan 8.230 nan 0.000 0.432 424 P HA -0.114 nan 4.420 nan 0.000 0.213 424 P C 2.046 179.063 177.300 -0.471 0.000 1.170 424 P CA 1.480 64.158 63.100 -0.702 0.000 0.889 424 P CB -0.063 30.788 31.700 -1.416 0.000 0.782 425 M N -1.539 117.801 119.600 -0.434 0.000 2.146 425 M HA -0.220 4.258 4.480 -0.003 0.000 0.256 425 M C 2.010 178.163 176.300 -0.245 0.000 1.075 425 M CA 1.919 57.034 55.300 -0.308 0.000 1.082 425 M CB -0.987 31.443 32.600 -0.284 0.000 1.355 425 M HN -0.035 nan 8.290 nan 0.000 0.402 426 I N 0.051 120.482 120.570 -0.232 0.000 2.235 426 I HA -0.223 3.946 4.170 -0.003 0.000 0.241 426 I C 2.186 178.214 176.117 -0.148 0.000 1.085 426 I CA 1.026 62.222 61.300 -0.174 0.000 1.378 426 I CB -0.223 37.686 38.000 -0.152 0.000 1.076 426 I HN 0.201 nan 8.210 nan 0.000 0.415 427 I N 0.485 120.969 120.570 -0.144 0.000 2.623 427 I HA -0.269 3.899 4.170 -0.003 0.000 0.261 427 I C 2.208 178.278 176.117 -0.078 0.000 1.204 427 I CA 1.152 62.398 61.300 -0.090 0.000 1.444 427 I CB -0.745 37.217 38.000 -0.062 0.000 1.094 427 I HN 0.316 nan 8.210 nan 0.000 0.451 428 T N 0.411 114.895 114.554 -0.117 0.000 2.739 428 T HA 0.012 4.360 4.350 -0.003 0.000 0.246 428 T C 2.048 176.650 174.700 -0.163 0.000 1.058 428 T CA 1.120 63.142 62.100 -0.131 0.000 1.184 428 T CB -0.822 67.940 68.868 -0.176 0.000 0.887 428 T HN 0.468 nan 8.240 nan 0.000 0.408 429 G N 1.589 110.266 108.800 -0.205 0.000 2.545 429 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.222 429 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.222 429 G C 1.544 176.360 174.900 -0.140 0.000 1.126 429 G CA 1.211 46.194 45.100 -0.195 0.000 0.754 429 G HN 0.345 nan 8.290 nan 0.000 0.583 430 L N 1.088 122.240 121.223 -0.118 0.000 2.023 430 L HA 0.221 4.559 4.340 -0.003 0.000 0.205 430 L C 2.961 179.777 176.870 -0.091 0.000 1.073 430 L CA 2.232 57.013 54.840 -0.098 0.000 0.745 430 L CB -0.989 41.022 42.059 -0.080 0.000 0.900 430 L HN 0.164 nan 8.230 nan 0.000 0.435 431 G N -1.133 107.625 108.800 -0.071 0.000 2.462 431 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.220 431 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.220 431 G C 1.517 176.388 174.900 -0.048 0.000 1.121 431 G CA 0.922 45.995 45.100 -0.045 0.000 0.758 431 G HN 0.633 nan 8.290 nan 0.000 0.559 432 A N 1.126 123.907 122.820 -0.065 0.000 1.824 432 A HA -0.064 4.255 4.320 -0.003 0.000 0.215 432 A C 2.700 180.250 177.584 -0.057 0.000 1.209 432 A CA 3.051 55.067 52.037 -0.036 0.000 0.614 432 A CB -1.403 17.549 19.000 -0.079 0.000 0.852 432 A HN 0.576 nan 8.150 nan 0.000 0.447 433 T N -1.621 112.877 114.554 -0.092 0.000 2.897 433 T HA -0.075 4.274 4.350 -0.003 0.000 0.271 433 T C 1.595 176.180 174.700 -0.191 0.000 1.084 433 T CA 1.253 63.283 62.100 -0.115 0.000 1.123 433 T CB -0.336 68.464 68.868 -0.114 0.000 0.865 433 T HN 0.150 nan 8.240 nan 0.000 0.496 434 L N -0.303 120.792 121.223 -0.213 0.000 2.456 434 L HA 0.135 4.473 4.340 -0.003 0.000 0.224 434 L C 1.920 178.537 176.870 -0.422 0.000 1.148 434 L CA 1.073 55.684 54.840 -0.382 0.000 0.825 434 L CB -0.593 41.322 42.059 -0.240 0.000 0.937 434 L HN 0.373 nan 8.230 nan 0.000 0.450 435 L N -1.782 119.338 121.223 -0.172 0.000 2.609 435 L HA 0.196 4.534 4.340 -0.003 0.000 0.230 435 L C 2.436 179.297 176.870 -0.015 0.000 1.064 435 L CA 0.879 55.696 54.840 -0.038 0.000 0.873 435 L CB -0.942 41.143 42.059 0.044 0.000 1.139 435 L HN 0.059 nan 8.230 nan 0.000 0.490 436 A N -0.621 122.174 122.820 -0.042 0.000 2.121 436 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 436 A C 2.132 179.699 177.584 -0.028 0.000 1.154 436 A CA 1.357 53.382 52.037 -0.021 0.000 0.679 436 A CB -0.188 18.795 19.000 -0.027 0.000 0.795 436 A HN 0.491 nan 8.150 nan 0.000 0.458 437 Q N -1.164 118.581 119.800 -0.092 0.000 2.123 437 Q HA 0.007 4.345 4.340 -0.003 0.000 0.193 437 Q C 0.858 176.911 176.000 0.089 0.000 0.981 437 Q CA 0.565 56.324 55.803 -0.073 0.000 0.833 437 Q CB -0.131 28.456 28.738 -0.251 0.000 0.914 437 Q HN 0.525 nan 8.270 nan 0.000 0.484 438 F N 1.617 121.584 119.950 0.028 0.000 2.706 438 F HA -0.041 4.484 4.527 -0.003 0.000 0.295 438 F C 0.992 176.811 175.800 0.032 0.000 1.228 438 F CA 1.179 59.197 58.000 0.030 0.000 1.474 438 F CB -0.789 38.230 39.000 0.032 0.000 1.120 438 F HN 0.119 nan 8.300 nan 0.000 0.605 439 T N -3.026 111.641 114.554 0.188 0.000 3.866 439 T HA 0.575 4.924 4.350 -0.003 0.000 0.241 439 T C 0.713 175.462 174.700 0.082 0.000 1.017 439 T CA -0.090 62.085 62.100 0.124 0.000 1.300 439 T CB 0.144 69.076 68.868 0.107 0.000 0.968 439 T HN 0.489 nan 8.240 nan 0.000 0.595 440 G N 1.611 110.462 108.800 0.084 0.000 2.652 440 G HA2 0.174 4.132 3.960 -0.003 0.000 0.278 440 G HA3 0.174 4.132 3.960 -0.003 0.000 0.278 440 G C 0.850 175.780 174.900 0.049 0.000 1.263 440 G CA 0.342 45.479 45.100 0.062 0.000 0.966 440 G HN 2.088 nan 8.290 nan 0.000 0.544 441 G N -0.020 108.799 108.800 0.031 0.000 3.647 441 G HA2 0.224 4.183 3.960 -0.003 0.000 0.542 441 G HA3 0.224 4.183 3.960 -0.003 0.000 0.542 441 G C -0.068 174.850 174.900 0.030 0.000 1.423 441 G CA 1.617 46.729 45.100 0.020 0.000 1.234 441 G HN 1.441 nan 8.290 nan 0.000 0.531 442 K N 1.047 121.467 120.400 0.032 0.000 2.578 442 K HA 0.381 4.699 4.320 -0.003 0.000 0.287 442 K C -2.963 173.670 176.600 0.056 0.000 1.010 442 K CA -1.873 54.442 56.287 0.046 0.000 0.889 442 K CB 2.094 34.630 32.500 0.061 0.000 1.514 442 K HN 0.221 nan 8.250 nan 0.000 0.424 443 P HA -0.093 nan 4.420 nan 0.000 0.252 443 P C 0.711 178.100 177.300 0.149 0.000 1.183 443 P CA 0.175 63.328 63.100 0.088 0.000 0.973 443 P CB 0.133 31.888 31.700 0.091 0.000 0.990 444 L N 3.309 124.626 121.223 0.157 0.000 2.270 444 L HA -0.237 4.101 4.340 -0.003 0.000 0.217 444 L C 0.840 177.920 176.870 0.351 0.000 1.107 444 L CA 2.253 57.224 54.840 0.219 0.000 0.772 444 L CB -0.699 41.493 42.059 0.221 0.000 0.902 444 L HN 0.333 nan 8.230 nan 0.000 0.439 445 Y N -0.759 119.600 120.300 0.099 0.000 2.397 445 Y HA -0.008 4.540 4.550 -0.003 0.000 0.292 445 Y C 2.834 178.790 175.900 0.093 0.000 1.115 445 Y CA 0.907 59.078 58.100 0.118 0.000 1.208 445 Y CB -0.308 38.236 38.460 0.140 0.000 1.046 445 Y HN 0.148 nan 8.280 nan 0.000 0.552 446 S N -0.332 115.507 115.700 0.231 0.000 2.371 446 S HA -0.058 4.410 4.470 -0.003 0.000 0.221 446 S C 2.369 177.038 174.600 0.114 0.000 1.036 446 S CA 0.774 59.066 58.200 0.153 0.000 0.965 446 S CB -0.608 62.679 63.200 0.145 0.000 0.845 446 S HN 0.432 nan 8.310 nan 0.000 0.475 447 A N 2.183 125.070 122.820 0.112 0.000 1.884 447 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 447 A C 2.038 179.661 177.584 0.064 0.000 1.197 447 A CA 1.658 53.744 52.037 0.081 0.000 0.637 447 A CB -1.056 17.992 19.000 0.080 0.000 0.827 447 A HN 0.476 nan 8.150 nan 0.000 0.450 448 I N -1.107 119.507 120.570 0.072 0.000 2.151 448 I HA -0.287 3.881 4.170 -0.003 0.000 0.243 448 I C 2.508 178.638 176.117 0.021 0.000 1.080 448 I CA 1.729 63.051 61.300 0.038 0.000 1.339 448 I CB -0.446 37.568 38.000 0.024 0.000 1.039 448 I HN 0.451 nan 8.210 nan 0.000 0.409 449 L N 1.251 122.493 121.223 0.031 0.000 1.970 449 L HA -0.199 4.139 4.340 -0.003 0.000 0.212 449 L C 2.668 179.552 176.870 0.023 0.000 1.071 449 L CA 2.336 57.191 54.840 0.024 0.000 0.751 449 L CB -0.999 41.085 42.059 0.041 0.000 0.889 449 L HN 0.221 nan 8.230 nan 0.000 0.432 450 A N -0.174 122.667 122.820 0.034 0.000 1.881 450 A HA -0.310 4.008 4.320 -0.003 0.000 0.219 450 A C 2.394 179.986 177.584 0.012 0.000 1.215 450 A CA 2.452 54.503 52.037 0.023 0.000 0.648 450 A CB -0.772 18.246 19.000 0.030 0.000 0.832 450 A HN 0.551 nan 8.150 nan 0.000 0.455 451 R N -1.152 119.355 120.500 0.013 0.000 2.097 451 R HA -0.117 4.221 4.340 -0.003 0.000 0.236 451 R C 2.028 178.325 176.300 -0.005 0.000 1.135 451 R CA 1.929 58.030 56.100 0.002 0.000 0.934 451 R CB -1.423 28.878 30.300 0.001 0.000 0.846 451 R HN 0.558 nan 8.270 nan 0.000 0.431 452 T N 1.500 116.051 114.554 -0.005 0.000 3.155 452 T HA -0.039 4.309 4.350 -0.003 0.000 0.264 452 T C 1.439 176.137 174.700 -0.003 0.000 1.160 452 T CA 0.538 62.633 62.100 -0.009 0.000 1.075 452 T CB -0.014 68.846 68.868 -0.014 0.000 0.921 452 T HN 0.009 nan 8.240 nan 0.000 0.533 453 L N 0.105 121.328 121.223 0.001 0.000 2.467 453 L HA 0.543 4.881 4.340 -0.003 0.000 0.213 453 L C 2.343 179.213 176.870 0.001 0.000 1.053 453 L CA 0.686 55.528 54.840 0.003 0.000 0.847 453 L CB -0.622 41.441 42.059 0.006 0.000 1.075 453 L HN 0.133 nan 8.230 nan 0.000 0.479 454 A N -0.839 121.980 122.820 -0.001 0.000 1.930 454 A HA -0.143 4.175 4.320 -0.003 0.000 0.215 454 A C 2.227 179.809 177.584 -0.004 0.000 1.176 454 A CA 1.259 53.294 52.037 -0.003 0.000 0.632 454 A CB -0.407 18.591 19.000 -0.003 0.000 0.819 454 A HN 0.313 nan 8.150 nan 0.000 0.445 455 K N -0.190 120.206 120.400 -0.006 0.000 2.515 455 K HA -0.142 4.177 4.320 -0.003 0.000 0.196 455 K C 1.960 178.559 176.600 -0.003 0.000 1.038 455 K CA 1.154 57.435 56.287 -0.009 0.000 0.967 455 K CB -0.065 32.424 32.500 -0.018 0.000 0.780 455 K HN 0.730 nan 8.250 nan 0.000 0.483 456 Q N 1.219 121.019 119.800 0.000 0.000 1.990 456 Q HA -0.100 4.238 4.340 -0.003 0.000 0.195 456 Q C -0.478 175.524 176.000 0.004 0.000 0.977 456 Q CA 0.819 56.624 55.803 0.004 0.000 0.828 456 Q CB 0.054 28.795 28.738 0.005 0.000 0.896 456 Q HN 0.253 nan 8.270 nan 0.000 0.447 457 E N 1.122 121.324 120.200 0.003 0.000 2.265 457 E HA 0.457 4.805 4.350 -0.003 0.000 0.272 457 E C -0.452 176.149 176.600 0.001 0.000 1.067 457 E CA 0.273 56.674 56.400 0.003 0.000 0.900 457 E CB 0.821 30.522 29.700 0.002 0.000 1.017 457 E HN 0.561 nan 8.360 nan 0.000 0.431 458 A N 0.000 122.821 122.820 0.002 0.000 2.254 458 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 458 A CA 0.000 52.038 52.037 0.002 0.000 0.836 458 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 458 A HN 0.000 nan 8.150 nan 0.000 0.486