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 2wtk_1_C DATA FIRST_RESID 47 DATA SEQUENCE GKYLMGDLLG EGSYGKVKEV LDSETLCRRA VKILKKKKLR RIPNGEANVK DATA SEQUENCE KEIQLLRRLR HKNVIQLVDV LYNEXXXKMY MVMEYCVCGM QEMLDSVPEK DATA SEQUENCE RFPVCQAHGY FCQLIDGLEY LHSQGIVHKD IKPGNLLLTT GGTLKISALG DATA SEQUENCE VAEALHPFAA DDTCRTSQGS PAFQPPEIAN GLDTFSGFKV DIWSAGVTLY DATA SEQUENCE NITTGLYPFE GDNIYKLFEN IGKGSYAIPG DCGPPLSDLL KGMLEYEPAK DATA SEQUENCE RFSIRQIRQH SWFRKKHPPX EAPVPIPPSX XXXDRWXXXT VVPYLE 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 47 G HA2 0.000 nan 3.960 nan 0.000 0.244 47 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 47 G C 0.000 174.849 174.900 -0.086 0.000 0.946 47 G CA 0.000 45.061 45.100 -0.064 0.000 0.502 48 K N 0.196 120.518 120.400 -0.130 0.000 3.178 48 K HA -0.199 4.121 4.320 0.000 0.000 0.341 48 K C -0.791 175.625 176.600 -0.308 0.000 0.691 48 K CA 0.888 57.025 56.287 -0.249 0.000 1.493 48 K CB -1.322 30.955 32.500 -0.373 0.000 1.134 48 K HN 0.533 nan 8.250 nan 0.000 0.499 49 Y N 1.536 121.778 120.300 -0.095 0.000 2.308 49 Y HA 0.480 5.030 4.550 0.000 0.000 0.329 49 Y C 0.503 176.337 175.900 -0.111 0.000 1.111 49 Y CA -0.766 57.275 58.100 -0.099 0.000 1.179 49 Y CB 1.086 39.476 38.460 -0.116 0.000 1.201 49 Y HN 0.144 nan 8.280 nan 0.000 0.483 50 L N 4.655 125.916 121.223 0.064 0.000 2.276 50 L HA 0.371 4.711 4.340 0.000 0.000 0.286 50 L C -0.487 176.334 176.870 -0.081 0.000 1.061 50 L CA -0.527 54.304 54.840 -0.015 0.000 0.807 50 L CB 0.536 42.590 42.059 -0.009 0.000 1.177 50 L HN 0.569 nan 8.230 nan 0.000 0.429 51 M N 4.863 124.365 119.600 -0.162 0.000 2.193 51 M HA 0.216 4.696 4.480 0.000 0.000 0.342 51 M C 0.705 176.651 176.300 -0.591 0.000 1.413 51 M CA 0.144 55.288 55.300 -0.262 0.000 1.191 51 M CB 0.135 32.617 32.600 -0.197 0.000 1.633 51 M HN 0.870 nan 8.290 nan 0.000 0.458 52 G N 3.431 111.960 108.800 -0.452 0.000 2.783 52 G HA2 0.210 4.170 3.960 0.000 0.000 0.182 52 G HA3 0.210 4.170 3.960 0.000 0.000 0.182 52 G C -0.395 174.314 174.900 -0.319 0.000 1.516 52 G CA -0.297 44.487 45.100 -0.526 0.000 1.079 52 G HN 0.505 nan 8.290 nan 0.000 0.573 53 D N -0.655 119.728 120.400 -0.029 0.000 2.387 53 D HA 0.284 4.924 4.640 0.000 0.000 0.255 53 D C 0.456 176.780 176.300 0.040 0.000 1.081 53 D CA -0.618 53.418 54.000 0.060 0.000 0.994 53 D CB 1.302 42.175 40.800 0.122 0.000 1.127 53 D HN 0.091 nan 8.370 nan 0.000 0.513 54 L N 1.476 122.727 121.223 0.047 0.000 2.529 54 L HA -0.028 4.312 4.340 0.000 0.000 0.287 54 L C 0.259 177.168 176.870 0.064 0.000 1.241 54 L CA 0.655 55.523 54.840 0.047 0.000 0.857 54 L CB 0.302 42.384 42.059 0.039 0.000 1.113 54 L HN 0.502 nan 8.230 nan 0.000 0.504 55 L N 3.603 124.875 121.223 0.082 0.000 2.806 55 L HA 0.381 4.721 4.340 0.000 0.000 0.242 55 L C 0.622 177.560 176.870 0.114 0.000 1.068 55 L CA 0.390 55.307 54.840 0.128 0.000 0.923 55 L CB 0.887 43.048 42.059 0.169 0.000 1.364 55 L HN 0.797 nan 8.230 nan 0.000 0.511 56 G N 0.223 109.071 108.800 0.080 0.000 2.519 56 G HA2 0.416 4.376 3.960 0.000 0.000 0.292 56 G HA3 0.416 4.376 3.960 0.000 0.000 0.292 56 G C -2.120 172.810 174.900 0.051 0.000 1.507 56 G CA -0.322 44.819 45.100 0.068 0.000 0.806 56 G HN -0.112 nan 8.290 nan 0.000 0.523 57 E N -0.384 119.843 120.200 0.045 0.000 2.308 57 E HA 0.703 5.053 4.350 0.000 0.000 0.275 57 E C 0.241 176.865 176.600 0.039 0.000 0.890 57 E CA -0.287 56.136 56.400 0.037 0.000 0.754 57 E CB 1.786 31.503 29.700 0.028 0.000 1.207 57 E HN 0.924 nan 8.360 nan 0.000 0.426 58 G N 1.074 109.901 108.800 0.045 0.000 3.259 58 G HA2 0.197 4.157 3.960 0.000 0.000 0.178 58 G HA3 0.197 4.157 3.960 0.000 0.000 0.178 58 G C 0.170 175.092 174.900 0.038 0.000 1.129 58 G CA 0.010 45.141 45.100 0.052 0.000 0.816 58 G HN 0.457 nan 8.290 nan 0.000 0.634 59 S N -0.868 114.867 115.700 0.059 0.000 2.425 59 S HA 0.050 4.520 4.470 0.000 0.000 0.225 59 S C 1.708 176.214 174.600 -0.157 0.000 1.024 59 S CA 0.846 59.017 58.200 -0.049 0.000 0.951 59 S CB -0.203 62.963 63.200 -0.057 0.000 0.796 59 S HN 0.429 nan 8.310 nan 0.000 0.498 60 Y N 1.512 121.804 120.300 -0.014 0.000 2.478 60 Y HA 0.441 4.991 4.550 0.000 0.000 0.261 60 Y C 1.453 177.335 175.900 -0.030 0.000 1.127 60 Y CA 0.263 58.350 58.100 -0.021 0.000 1.288 60 Y CB 0.515 38.962 38.460 -0.021 0.000 1.084 60 Y HN 0.387 nan 8.280 nan 0.000 0.530 61 G N -0.312 108.539 108.800 0.086 0.000 2.352 61 G HA2 0.111 4.071 3.960 0.000 0.000 0.283 61 G HA3 0.111 4.071 3.960 0.000 0.000 0.283 61 G C -1.623 173.293 174.900 0.027 0.000 1.308 61 G CA -1.292 43.827 45.100 0.031 0.000 0.892 61 G HN -0.093 nan 8.290 nan 0.000 0.504 62 K N -0.249 120.157 120.400 0.009 0.000 2.156 62 K HA 0.629 4.949 4.320 0.000 0.000 0.271 62 K C -0.467 176.144 176.600 0.019 0.000 0.995 62 K CA -0.640 55.656 56.287 0.016 0.000 0.890 62 K CB 2.380 34.887 32.500 0.012 0.000 1.073 62 K HN 0.330 nan 8.250 nan 0.000 0.454 63 V N 3.712 123.646 119.914 0.033 0.000 2.370 63 V HA 0.306 4.426 4.120 0.000 0.000 0.283 63 V C -0.218 175.905 176.094 0.049 0.000 1.023 63 V CA -0.710 61.613 62.300 0.038 0.000 0.857 63 V CB 0.968 32.817 31.823 0.043 0.000 0.985 63 V HN 0.672 nan 8.190 nan 0.000 0.443 64 K N 2.763 123.189 120.400 0.044 0.000 2.375 64 K HA 0.468 4.788 4.320 0.000 0.000 0.249 64 K C -0.416 176.206 176.600 0.037 0.000 0.942 64 K CA -0.845 55.465 56.287 0.039 0.000 0.806 64 K CB 2.824 35.335 32.500 0.019 0.000 1.227 64 K HN 0.778 nan 8.250 nan 0.000 0.430 65 E N 1.778 122.005 120.200 0.045 0.000 2.413 65 E HA 0.111 4.461 4.350 0.000 0.000 0.263 65 E C -1.033 175.546 176.600 -0.035 0.000 1.015 65 E CA -0.174 56.248 56.400 0.036 0.000 0.916 65 E CB 0.822 30.544 29.700 0.038 0.000 0.947 65 E HN 0.183 nan 8.360 nan 0.000 0.440 66 V N 4.689 124.577 119.914 -0.042 0.000 3.155 66 V HA 0.517 4.637 4.120 0.000 0.000 0.313 66 V C -1.118 174.974 176.094 -0.002 0.000 1.162 66 V CA -0.989 61.277 62.300 -0.057 0.000 1.048 66 V CB 2.189 33.920 31.823 -0.154 0.000 1.092 66 V HN 0.616 nan 8.190 nan 0.000 0.447 67 L N 2.460 123.736 121.223 0.088 0.000 2.528 67 L HA 0.429 4.769 4.340 0.000 0.000 0.267 67 L C -0.824 176.157 176.870 0.186 0.000 0.961 67 L CA -0.276 54.622 54.840 0.096 0.000 0.866 67 L CB 1.670 43.746 42.059 0.029 0.000 1.248 67 L HN 0.817 nan 8.230 nan 0.000 0.404 68 D N 2.216 122.726 120.400 0.183 0.000 2.434 68 D HA -0.068 4.572 4.640 0.000 0.000 0.252 68 D C 0.847 177.119 176.300 -0.048 0.000 1.185 68 D CA 0.376 54.401 54.000 0.041 0.000 0.886 68 D CB 1.459 42.288 40.800 0.047 0.000 1.148 68 D HN 0.658 nan 8.370 nan 0.000 0.483 69 S N 3.155 118.774 115.700 -0.135 0.000 2.436 69 S HA -0.123 4.347 4.470 0.000 0.000 0.228 69 S C 1.466 176.018 174.600 -0.081 0.000 1.014 69 S CA 0.757 58.901 58.200 -0.094 0.000 0.950 69 S CB 0.100 63.232 63.200 -0.113 0.000 0.784 69 S HN 0.622 nan 8.310 nan 0.000 0.504 70 E N -0.641 119.498 120.200 -0.102 0.000 2.170 70 E HA -0.026 4.325 4.350 0.000 0.000 0.191 70 E C 1.308 177.880 176.600 -0.046 0.000 0.981 70 E CA 1.156 57.512 56.400 -0.074 0.000 0.830 70 E CB 0.166 29.813 29.700 -0.087 0.000 0.775 70 E HN 0.504 nan 8.360 nan 0.000 0.470 71 T N -1.153 113.378 114.554 -0.039 0.000 3.087 71 T HA 0.184 4.534 4.350 0.000 0.000 0.283 71 T C 0.443 175.138 174.700 -0.008 0.000 0.956 71 T CA -0.061 62.028 62.100 -0.018 0.000 0.894 71 T CB 0.033 68.894 68.868 -0.011 0.000 1.160 71 T HN 0.251 nan 8.240 nan 0.000 0.532 72 L N 0.469 121.687 121.223 -0.008 0.000 3.898 72 L HA -0.138 4.202 4.340 0.000 0.000 0.407 72 L C 0.560 177.436 176.870 0.011 0.000 1.207 72 L CA -0.274 54.566 54.840 0.002 0.000 0.931 72 L CB -3.103 38.954 42.059 -0.003 0.000 2.014 72 L HN 0.468 nan 8.230 nan 0.000 0.858 73 C N 1.813 121.130 119.300 0.028 0.000 2.632 73 C HA 0.241 4.701 4.460 0.000 0.000 0.415 73 C C 1.541 176.555 174.990 0.040 0.000 1.332 73 C CA -0.355 58.686 59.018 0.039 0.000 1.874 73 C CB 0.459 28.235 27.740 0.061 0.000 2.596 73 C HN 0.356 nan 8.230 nan 0.000 0.590 74 R N 5.312 125.810 120.500 -0.003 0.000 2.399 74 R HA 0.237 4.577 4.340 0.000 0.000 0.324 74 R C 0.246 176.561 176.300 0.024 0.000 1.030 74 R CA 0.473 56.530 56.100 -0.071 0.000 0.984 74 R CB 0.267 30.410 30.300 -0.261 0.000 0.961 74 R HN 0.776 nan 8.270 nan 0.000 0.433 75 R N 1.348 121.868 120.500 0.033 0.000 2.939 75 R HA 0.666 5.006 4.340 0.000 0.000 0.254 75 R C -0.797 175.540 176.300 0.062 0.000 1.123 75 R CA -0.988 55.149 56.100 0.062 0.000 1.020 75 R CB 1.677 31.972 30.300 -0.008 0.000 1.206 75 R HN 0.498 nan 8.270 nan 0.000 0.491 76 A N 0.550 123.398 122.820 0.048 0.000 2.350 76 A HA 0.759 5.079 4.320 0.000 0.000 0.318 76 A C -1.074 176.475 177.584 -0.058 0.000 1.132 76 A CA -0.672 51.387 52.037 0.038 0.000 0.811 76 A CB 1.894 20.947 19.000 0.088 0.000 1.313 76 A HN 0.306 nan 8.150 nan 0.000 0.454 77 V N 0.918 120.811 119.914 -0.035 0.000 2.733 77 V HA 0.362 4.482 4.120 0.000 0.000 0.306 77 V C -0.488 175.610 176.094 0.007 0.000 1.084 77 V CA -0.656 61.619 62.300 -0.041 0.000 0.905 77 V CB 2.059 33.855 31.823 -0.045 0.000 1.010 77 V HN 0.895 nan 8.190 nan 0.000 0.424 78 K N 5.177 125.575 120.400 -0.003 0.000 2.264 78 K HA 0.584 4.904 4.320 0.000 0.000 0.277 78 K C -0.834 175.738 176.600 -0.048 0.000 1.067 78 K CA -0.437 55.842 56.287 -0.014 0.000 0.900 78 K CB 0.732 33.217 32.500 -0.026 0.000 1.124 78 K HN 0.593 nan 8.250 nan 0.000 0.469 79 I N 6.528 127.056 120.570 -0.070 0.000 2.301 79 I HA 0.170 4.341 4.170 0.000 0.000 0.292 79 I C -0.531 175.480 176.117 -0.177 0.000 1.046 79 I CA -0.546 60.624 61.300 -0.216 0.000 1.282 79 I CB 0.606 38.504 38.000 -0.169 0.000 1.409 79 I HN 0.371 nan 8.210 nan 0.000 0.484 80 L N 7.586 128.674 121.223 -0.225 0.000 2.313 80 L HA 0.449 4.789 4.340 0.000 0.000 0.283 80 L C -0.096 176.701 176.870 -0.122 0.000 1.013 80 L CA -0.578 54.196 54.840 -0.110 0.000 0.816 80 L CB 1.329 43.355 42.059 -0.055 0.000 1.236 80 L HN 0.453 nan 8.230 nan 0.000 0.419 81 K N 2.736 123.096 120.400 -0.066 0.000 2.211 81 K HA 0.181 4.501 4.320 0.000 0.000 0.275 81 K C 0.646 177.235 176.600 -0.018 0.000 1.024 81 K CA -0.511 55.744 56.287 -0.054 0.000 0.887 81 K CB 2.142 34.615 32.500 -0.045 0.000 1.084 81 K HN 0.457 nan 8.250 nan 0.000 0.463 82 K N 3.365 123.761 120.400 -0.007 0.000 2.020 82 K HA -0.225 4.095 4.320 0.000 0.000 0.212 82 K C 1.178 177.783 176.600 0.009 0.000 1.050 82 K CA 1.784 58.080 56.287 0.015 0.000 0.929 82 K CB 0.140 32.654 32.500 0.024 0.000 0.714 82 K HN 0.370 nan 8.250 nan 0.000 0.443 83 K N 0.282 120.682 120.400 0.001 0.000 2.288 83 K HA -0.096 4.224 4.320 0.000 0.000 0.201 83 K C 2.127 178.719 176.600 -0.012 0.000 1.048 83 K CA 0.940 57.225 56.287 -0.003 0.000 0.956 83 K CB 0.080 32.578 32.500 -0.004 0.000 0.746 83 K HN 0.169 nan 8.250 nan 0.000 0.461 84 K N 1.065 121.454 120.400 -0.019 0.000 2.103 84 K HA -0.048 4.273 4.320 0.000 0.000 0.204 84 K C 1.877 178.453 176.600 -0.041 0.000 1.052 84 K CA 0.723 56.988 56.287 -0.036 0.000 0.945 84 K CB 0.103 32.576 32.500 -0.045 0.000 0.722 84 K HN 0.022 nan 8.250 nan 0.000 0.443 85 L N 0.903 122.119 121.223 -0.012 0.000 2.141 85 L HA -0.107 4.233 4.340 0.000 0.000 0.209 85 L C 2.747 179.622 176.870 0.009 0.000 1.094 85 L CA 0.800 55.648 54.840 0.013 0.000 0.763 85 L CB -0.380 41.715 42.059 0.060 0.000 0.908 85 L HN 0.204 nan 8.230 nan 0.000 0.437 86 R N 0.691 121.193 120.500 0.004 0.000 2.096 86 R HA -0.144 4.196 4.340 0.000 0.000 0.235 86 R C 2.303 178.598 176.300 -0.008 0.000 1.127 86 R CA 1.414 57.516 56.100 0.003 0.000 0.968 86 R CB -0.111 30.191 30.300 0.003 0.000 0.861 86 R HN 0.354 nan 8.270 nan 0.000 0.440 87 R N -0.011 120.476 120.500 -0.022 0.000 2.092 87 R HA 0.026 4.367 4.340 0.000 0.000 0.231 87 R C 0.715 176.991 176.300 -0.040 0.000 1.119 87 R CA 0.795 56.876 56.100 -0.031 0.000 0.970 87 R CB -0.168 30.107 30.300 -0.041 0.000 0.864 87 R HN 0.179 nan 8.270 nan 0.000 0.440 88 I N 2.945 123.480 120.570 -0.057 0.000 2.352 88 I HA 0.148 4.318 4.170 0.000 0.000 0.290 88 I C -2.186 173.919 176.117 -0.019 0.000 1.036 88 I CA -2.343 58.913 61.300 -0.073 0.000 1.336 88 I CB 0.961 38.855 38.000 -0.176 0.000 1.407 88 I HN -0.244 nan 8.210 nan 0.000 0.497 89 P HA 0.055 nan 4.420 nan 0.000 0.265 89 P C -0.067 177.258 177.300 0.040 0.000 1.193 89 P CA 0.374 63.483 63.100 0.015 0.000 0.765 89 P CB 0.269 31.977 31.700 0.012 0.000 0.823 90 N N 0.962 119.687 118.700 0.043 0.000 2.857 90 N HA -0.220 4.520 4.740 0.000 0.000 0.242 90 N C 1.425 176.988 175.510 0.088 0.000 0.983 90 N CA 1.547 54.630 53.050 0.055 0.000 0.934 90 N CB -1.800 36.717 38.487 0.051 0.000 1.115 90 N HN 0.614 nan 8.380 nan 0.000 0.593 91 G N 0.656 109.524 108.800 0.114 0.000 2.529 91 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 91 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 91 G C 1.145 176.145 174.900 0.168 0.000 1.177 91 G CA 1.414 46.643 45.100 0.214 0.000 0.773 91 G HN 0.620 nan 8.290 nan 0.000 0.573 92 E N 0.763 121.023 120.200 0.101 0.000 2.150 92 E HA -0.011 4.339 4.350 0.000 0.000 0.193 92 E C 2.790 179.423 176.600 0.055 0.000 0.985 92 E CA 0.829 57.274 56.400 0.075 0.000 0.814 92 E CB -0.207 29.528 29.700 0.057 0.000 0.752 92 E HN 0.471 nan 8.360 nan 0.000 0.466 93 A N 1.878 124.727 122.820 0.048 0.000 1.975 93 A HA -0.089 4.231 4.320 0.000 0.000 0.215 93 A C 1.850 179.444 177.584 0.017 0.000 1.170 93 A CA 0.678 52.733 52.037 0.030 0.000 0.656 93 A CB -0.173 18.843 19.000 0.026 0.000 0.821 93 A HN 0.075 nan 8.150 nan 0.000 0.449 94 N N 0.224 118.939 118.700 0.026 0.000 2.309 94 N HA -0.094 4.646 4.740 0.000 0.000 0.182 94 N C 1.556 177.012 175.510 -0.089 0.000 1.018 94 N CA 1.489 54.528 53.050 -0.019 0.000 0.876 94 N CB -0.181 38.317 38.487 0.019 0.000 0.972 94 N HN 0.306 nan 8.380 nan 0.000 0.434 95 V N 0.866 120.744 119.914 -0.060 0.000 2.500 95 V HA -0.049 4.071 4.120 0.000 0.000 0.243 95 V C 2.340 178.416 176.094 -0.030 0.000 1.039 95 V CA 0.850 63.102 62.300 -0.080 0.000 1.053 95 V CB -0.297 31.506 31.823 -0.034 0.000 0.695 95 V HN 0.175 nan 8.190 nan 0.000 0.463 96 K N 0.419 120.821 120.400 0.004 0.000 2.034 96 K HA -0.275 4.045 4.320 0.000 0.000 0.214 96 K C 2.266 178.867 176.600 0.002 0.000 1.051 96 K CA 1.950 58.248 56.287 0.018 0.000 0.931 96 K CB -0.158 32.356 32.500 0.023 0.000 0.715 96 K HN 0.345 nan 8.250 nan 0.000 0.446 97 K N 0.420 120.812 120.400 -0.013 0.000 1.977 97 K HA -0.264 4.056 4.320 0.000 0.000 0.218 97 K C 2.163 178.745 176.600 -0.029 0.000 1.051 97 K CA 2.126 58.400 56.287 -0.021 0.000 0.953 97 K CB -0.306 32.177 32.500 -0.029 0.000 0.727 97 K HN 0.276 nan 8.250 nan 0.000 0.445 98 E N 0.914 121.080 120.200 -0.056 0.000 2.086 98 E HA -0.242 4.108 4.350 0.000 0.000 0.200 98 E C 1.992 178.574 176.600 -0.031 0.000 1.012 98 E CA 1.721 58.084 56.400 -0.061 0.000 0.812 98 E CB -0.175 29.460 29.700 -0.107 0.000 0.743 98 E HN 0.274 nan 8.360 nan 0.000 0.453 99 I N 0.548 121.104 120.570 -0.023 0.000 2.248 99 I HA -0.331 3.839 4.170 0.000 0.000 0.248 99 I C 2.547 178.670 176.117 0.012 0.000 1.107 99 I CA 1.453 62.752 61.300 -0.001 0.000 1.373 99 I CB -0.289 37.720 38.000 0.015 0.000 1.055 99 I HN 0.256 nan 8.210 nan 0.000 0.418 100 Q N 0.077 119.882 119.800 0.009 0.000 2.245 100 Q HA -0.046 4.295 4.340 0.000 0.000 0.201 100 Q C 2.343 178.352 176.000 0.015 0.000 0.955 100 Q CA 0.867 56.679 55.803 0.015 0.000 0.870 100 Q CB 0.113 28.858 28.738 0.011 0.000 0.945 100 Q HN 0.531 nan 8.270 nan 0.000 0.461 101 L N 0.298 121.528 121.223 0.011 0.000 1.948 101 L HA -0.216 4.124 4.340 0.000 0.000 0.212 101 L C 2.226 179.119 176.870 0.038 0.000 1.074 101 L CA 1.166 56.020 54.840 0.022 0.000 0.753 101 L CB -0.589 41.481 42.059 0.017 0.000 0.888 101 L HN 0.237 nan 8.230 nan 0.000 0.432 102 L N -0.485 120.757 121.223 0.032 0.000 2.197 102 L HA -0.254 4.086 4.340 0.000 0.000 0.215 102 L C 2.556 179.451 176.870 0.042 0.000 1.095 102 L CA 1.237 56.101 54.840 0.039 0.000 0.764 102 L CB -0.571 41.501 42.059 0.021 0.000 0.897 102 L HN 0.217 nan 8.230 nan 0.000 0.436 103 R N -0.215 120.307 120.500 0.037 0.000 2.276 103 R HA -0.050 4.290 4.340 0.000 0.000 0.203 103 R C 2.193 178.520 176.300 0.045 0.000 1.017 103 R CA 0.669 56.792 56.100 0.039 0.000 1.010 103 R CB 0.059 30.380 30.300 0.035 0.000 0.900 103 R HN 0.513 nan 8.270 nan 0.000 0.469 104 R N -1.315 119.217 120.500 0.053 0.000 2.310 104 R HA 0.134 4.474 4.340 0.000 0.000 0.199 104 R C -0.091 176.269 176.300 0.101 0.000 0.891 104 R CA -0.314 55.823 56.100 0.061 0.000 1.060 104 R CB 0.119 30.444 30.300 0.042 0.000 1.188 104 R HN -0.107 nan 8.270 nan 0.000 0.607 105 L N 2.524 123.825 121.223 0.130 0.000 2.426 105 L HA 0.354 4.694 4.340 0.000 0.000 0.271 105 L C -0.019 176.956 176.870 0.176 0.000 1.169 105 L CA 0.307 55.291 54.840 0.239 0.000 0.836 105 L CB 0.680 42.891 42.059 0.253 0.000 1.112 105 L HN 0.258 nan 8.230 nan 0.000 0.465 106 R N 2.731 123.342 120.500 0.184 0.000 2.549 106 R HA 0.417 4.758 4.340 0.000 0.000 0.291 106 R C -1.569 174.605 176.300 -0.210 0.000 1.164 106 R CA -0.453 55.648 56.100 0.001 0.000 0.973 106 R CB 0.809 31.125 30.300 0.027 0.000 1.210 106 R HN 0.822 nan 8.270 nan 0.000 0.422 107 H N 3.330 122.154 119.070 -0.410 0.000 3.094 107 H HA 0.089 4.645 4.556 0.000 0.000 0.346 107 H C -0.191 174.962 175.328 -0.292 0.000 1.238 107 H CA -0.335 55.389 56.048 -0.540 0.000 1.209 107 H CB 1.805 30.876 29.762 -1.152 0.000 1.911 107 H HN 0.701 nan 8.280 nan 0.000 0.540 108 K N 1.621 121.616 120.400 -0.675 0.000 2.360 108 K HA -0.098 4.222 4.320 0.000 0.000 0.201 108 K C -0.077 176.419 176.600 -0.174 0.000 1.046 108 K CA 1.845 57.903 56.287 -0.382 0.000 0.940 108 K CB -0.036 32.217 32.500 -0.412 0.000 0.748 108 K HN 0.352 nan 8.250 nan 0.000 0.465 109 N N 0.683 119.395 118.700 0.020 0.000 2.401 109 N HA 0.156 4.896 4.740 0.000 0.000 0.264 109 N C -1.676 173.866 175.510 0.053 0.000 1.238 109 N CA -0.424 52.671 53.050 0.076 0.000 0.889 109 N CB 1.632 40.192 38.487 0.121 0.000 1.196 109 N HN -0.113 nan 8.380 nan 0.000 0.511 110 V N 1.055 120.981 119.914 0.020 0.000 2.686 110 V HA 0.330 4.450 4.120 0.000 0.000 0.306 110 V C -0.137 175.957 176.094 -0.000 0.000 1.065 110 V CA -1.043 61.270 62.300 0.021 0.000 0.894 110 V CB 2.251 34.103 31.823 0.050 0.000 1.004 110 V HN 0.102 nan 8.190 nan 0.000 0.424 111 I N 3.260 123.833 120.570 0.005 0.000 2.710 111 I HA 0.103 4.273 4.170 0.000 0.000 0.286 111 I C 0.437 176.554 176.117 -0.001 0.000 1.181 111 I CA 0.931 62.225 61.300 -0.010 0.000 1.430 111 I CB 0.652 38.645 38.000 -0.011 0.000 1.367 111 I HN 0.839 nan 8.210 nan 0.000 0.577 112 Q N 6.614 126.408 119.800 -0.010 0.000 2.271 112 Q HA 0.380 4.720 4.340 0.000 0.000 0.258 112 Q C -1.517 174.483 176.000 -0.000 0.000 0.936 112 Q CA -1.013 54.789 55.803 -0.002 0.000 0.909 112 Q CB 1.546 30.279 28.738 -0.008 0.000 1.253 112 Q HN 0.652 nan 8.270 nan 0.000 0.440 113 L N 5.260 126.487 121.223 0.006 0.000 2.275 113 L HA 0.215 4.555 4.340 0.000 0.000 0.288 113 L C -0.093 176.785 176.870 0.014 0.000 1.046 113 L CA 0.297 55.139 54.840 0.004 0.000 0.805 113 L CB 1.542 43.604 42.059 0.005 0.000 1.193 113 L HN 0.706 nan 8.230 nan 0.000 0.426 114 V N 2.671 122.592 119.914 0.012 0.000 2.575 114 V HA 0.295 4.415 4.120 0.000 0.000 0.242 114 V C 0.257 176.384 176.094 0.056 0.000 1.045 114 V CA 0.639 62.962 62.300 0.038 0.000 1.065 114 V CB -0.252 31.601 31.823 0.051 0.000 0.717 114 V HN 0.820 nan 8.190 nan 0.000 0.467 115 D N -1.858 118.565 120.400 0.038 0.000 2.648 115 D HA 0.425 5.065 4.640 0.000 0.000 0.244 115 D C -1.689 174.619 176.300 0.013 0.000 1.244 115 D CA -0.101 53.934 54.000 0.059 0.000 0.772 115 D CB 2.935 43.822 40.800 0.144 0.000 1.379 115 D HN -0.129 nan 8.370 nan 0.000 0.428 116 V N 2.537 122.459 119.914 0.013 0.000 2.487 116 V HA 0.569 4.689 4.120 0.000 0.000 0.298 116 V C -0.019 175.999 176.094 -0.126 0.000 1.028 116 V CA -0.557 61.697 62.300 -0.075 0.000 0.860 116 V CB 1.609 33.394 31.823 -0.063 0.000 0.991 116 V HN 0.377 nan 8.190 nan 0.000 0.427 117 L N 4.342 125.425 121.223 -0.233 0.000 2.303 117 L HA 0.739 5.080 4.340 0.000 0.000 0.266 117 L C -1.325 175.291 176.870 -0.423 0.000 1.011 117 L CA -0.850 53.896 54.840 -0.156 0.000 0.818 117 L CB 2.232 44.293 42.059 0.004 0.000 1.326 117 L HN 0.514 nan 8.230 nan 0.000 0.435 118 Y N 0.057 120.461 120.300 0.173 0.000 2.588 118 Y HA 0.494 5.044 4.550 0.000 0.000 0.343 118 Y C -0.497 175.495 175.900 0.153 0.000 1.065 118 Y CA -0.976 57.218 58.100 0.157 0.000 1.038 118 Y CB 2.237 40.751 38.460 0.090 0.000 1.297 118 Y HN 0.581 nan 8.280 nan 0.000 0.467 119 N N 0.441 119.328 118.700 0.311 0.000 2.635 119 N HA 0.316 5.056 4.740 0.000 0.000 0.260 119 N C -1.931 173.673 175.510 0.156 0.000 1.078 119 N CA -0.417 52.758 53.050 0.208 0.000 1.012 119 N CB 1.738 40.355 38.487 0.217 0.000 1.677 119 N HN 0.737 nan 8.380 nan 0.000 0.514 125 M N 3.945 123.393 119.600 -0.254 0.000 2.378 125 M HA 0.436 4.916 4.480 0.000 0.000 0.289 125 M C -2.065 173.989 176.300 -0.411 0.000 1.136 125 M CA -0.599 54.557 55.300 -0.240 0.000 0.917 125 M CB 1.544 34.090 32.600 -0.089 0.000 1.669 125 M HN 0.626 nan 8.290 nan 0.000 0.461 126 Y N 4.150 124.309 120.300 -0.235 0.000 2.364 126 Y HA 0.558 5.108 4.550 0.000 0.000 0.340 126 Y C -0.428 175.350 175.900 -0.202 0.000 0.975 126 Y CA -0.545 57.449 58.100 -0.177 0.000 1.089 126 Y CB 2.181 40.554 38.460 -0.144 0.000 1.192 126 Y HN 0.618 nan 8.280 nan 0.000 0.454 127 M N 4.377 123.965 119.600 -0.021 0.000 2.023 127 M HA 0.337 4.817 4.480 0.000 0.000 0.325 127 M C -1.284 174.979 176.300 -0.063 0.000 0.963 127 M CA -0.737 54.530 55.300 -0.055 0.000 0.928 127 M CB 0.902 33.468 32.600 -0.057 0.000 1.429 127 M HN 0.326 nan 8.290 nan 0.000 0.404 128 V N 5.411 125.266 119.914 -0.098 0.000 2.405 128 V HA 0.252 4.372 4.120 0.000 0.000 0.264 128 V C 0.407 176.444 176.094 -0.094 0.000 1.048 128 V CA -0.143 62.056 62.300 -0.169 0.000 0.966 128 V CB 0.231 31.852 31.823 -0.337 0.000 1.015 128 V HN 0.751 nan 8.190 nan 0.000 0.477 129 M N 3.554 123.111 119.600 -0.072 0.000 2.528 129 M HA 0.442 4.922 4.480 0.000 0.000 0.318 129 M C 0.386 176.680 176.300 -0.011 0.000 1.195 129 M CA -0.742 54.538 55.300 -0.032 0.000 1.000 129 M CB 1.313 33.900 32.600 -0.023 0.000 1.615 129 M HN 0.841 nan 8.290 nan 0.000 0.469 130 E N 0.998 121.201 120.200 0.005 0.000 2.415 130 E HA -0.022 4.328 4.350 0.000 0.000 0.262 130 E C -1.234 175.402 176.600 0.059 0.000 1.038 130 E CA -0.267 56.154 56.400 0.034 0.000 0.921 130 E CB 0.371 30.079 29.700 0.013 0.000 0.950 130 E HN 0.525 nan 8.360 nan 0.000 0.438 131 Y N 2.611 122.899 120.300 -0.020 0.000 2.465 131 Y HA 0.197 4.747 4.550 0.000 0.000 0.331 131 Y C -0.893 174.990 175.900 -0.029 0.000 1.102 131 Y CA -0.752 57.340 58.100 -0.013 0.000 1.358 131 Y CB 0.537 38.999 38.460 0.004 0.000 1.213 131 Y HN 0.551 nan 8.280 nan 0.000 0.525 132 C N 6.183 125.084 119.300 -0.664 0.000 2.561 132 C HA 0.377 4.837 4.460 0.000 0.000 0.319 132 C C 1.361 175.713 174.990 -1.063 0.000 1.198 132 C CA -0.813 57.773 59.018 -0.721 0.000 1.665 132 C CB 1.328 28.857 27.740 -0.352 0.000 2.258 132 C HN 0.866 nan 8.230 nan 0.000 0.493 133 V N 0.464 119.866 119.914 -0.853 0.000 2.535 133 V HA 0.056 4.177 4.120 0.000 0.000 0.246 133 V C 0.710 176.366 176.094 -0.730 0.000 1.045 133 V CA 0.979 62.792 62.300 -0.811 0.000 1.058 133 V CB -0.314 31.081 31.823 -0.713 0.000 0.689 133 V HN 0.909 nan 8.190 nan 0.000 0.461 134 C N -0.688 118.323 119.300 -0.482 0.000 3.241 134 C HA 0.665 5.125 4.460 0.000 0.000 0.348 134 C C 0.507 175.381 174.990 -0.192 0.000 1.180 134 C CA -0.644 58.189 59.018 -0.309 0.000 1.273 134 C CB 0.839 28.377 27.740 -0.337 0.000 1.620 134 C HN 0.559 nan 8.230 nan 0.000 0.510 135 G N 2.503 111.248 108.800 -0.092 0.000 2.476 135 G HA2 0.442 4.402 3.960 0.000 0.000 0.269 135 G HA3 0.442 4.402 3.960 0.000 0.000 0.269 135 G C 0.696 175.571 174.900 -0.042 0.000 1.195 135 G CA -0.412 44.648 45.100 -0.067 0.000 0.843 135 G HN 0.961 nan 8.290 nan 0.000 0.545 136 M N 0.444 120.016 119.600 -0.046 0.000 2.267 136 M HA -0.135 4.346 4.480 0.000 0.000 0.263 136 M C 2.433 178.804 176.300 0.118 0.000 1.063 136 M CA 1.368 56.689 55.300 0.035 0.000 1.090 136 M CB 0.060 32.676 32.600 0.027 0.000 1.392 136 M HN 0.669 nan 8.290 nan 0.000 0.422 137 Q N 0.715 120.555 119.800 0.067 0.000 2.083 137 Q HA -0.177 4.164 4.340 0.000 0.000 0.198 137 Q C 1.710 177.761 176.000 0.085 0.000 0.969 137 Q CA 2.093 57.940 55.803 0.074 0.000 0.838 137 Q CB -0.124 28.652 28.738 0.064 0.000 0.900 137 Q HN 0.726 nan 8.270 nan 0.000 0.436 138 E N -0.596 119.658 120.200 0.090 0.000 2.107 138 E HA -0.171 4.179 4.350 0.000 0.000 0.191 138 E C 1.968 178.646 176.600 0.130 0.000 0.982 138 E CA 0.982 57.447 56.400 0.109 0.000 0.809 138 E CB -0.420 29.357 29.700 0.127 0.000 0.756 138 E HN 0.361 nan 8.360 nan 0.000 0.459 139 M N 0.971 120.660 119.600 0.148 0.000 2.088 139 M HA -0.198 4.282 4.480 0.000 0.000 0.256 139 M C 2.547 178.996 176.300 0.249 0.000 1.071 139 M CA 1.672 57.109 55.300 0.229 0.000 1.097 139 M CB -0.510 32.272 32.600 0.303 0.000 1.315 139 M HN 0.155 nan 8.290 nan 0.000 0.406 140 L N -0.113 121.200 121.223 0.150 0.000 2.046 140 L HA -0.245 4.095 4.340 0.000 0.000 0.208 140 L C 1.837 178.708 176.870 0.001 0.000 1.077 140 L CA 1.102 55.907 54.840 -0.057 0.000 0.747 140 L CB -0.711 41.257 42.059 -0.151 0.000 0.896 140 L HN 0.315 nan 8.230 nan 0.000 0.432 141 D N -1.088 119.343 120.400 0.051 0.000 2.348 141 D HA -0.112 4.528 4.640 0.000 0.000 0.216 141 D C 2.283 178.623 176.300 0.067 0.000 0.970 141 D CA 1.231 55.265 54.000 0.057 0.000 0.889 141 D CB 0.047 40.888 40.800 0.069 0.000 0.912 141 D HN 0.313 nan 8.370 nan 0.000 0.524 142 S N 0.044 115.797 115.700 0.089 0.000 2.428 142 S HA -0.042 4.428 4.470 0.000 0.000 0.230 142 S C 0.963 175.613 174.600 0.083 0.000 1.014 142 S CA 0.093 58.352 58.200 0.097 0.000 0.957 142 S CB -0.289 62.987 63.200 0.127 0.000 0.784 142 S HN 0.065 nan 8.310 nan 0.000 0.499 143 V N -1.373 118.586 119.914 0.076 0.000 2.547 143 V HA 0.551 4.671 4.120 0.000 0.000 0.299 143 V C -1.954 174.161 176.094 0.035 0.000 1.040 143 V CA -2.275 60.062 62.300 0.061 0.000 0.913 143 V CB 1.045 32.914 31.823 0.077 0.000 0.992 143 V HN -0.082 nan 8.190 nan 0.000 0.449 144 P HA -0.124 nan 4.420 nan 0.000 0.217 144 P C 0.982 178.288 177.300 0.010 0.000 1.148 144 P CA 1.480 64.593 63.100 0.022 0.000 0.828 144 P CB 0.191 31.905 31.700 0.022 0.000 0.783 145 E N -0.556 119.645 120.200 0.002 0.000 2.481 145 E HA 0.005 4.355 4.350 0.000 0.000 0.195 145 E C 0.328 176.902 176.600 -0.044 0.000 1.047 145 E CA 0.087 56.477 56.400 -0.016 0.000 0.867 145 E CB -0.621 29.070 29.700 -0.015 0.000 0.858 145 E HN 0.146 nan 8.360 nan 0.000 0.513 146 K N 0.586 120.956 120.400 -0.049 0.000 3.035 146 K HA -0.279 4.041 4.320 0.000 0.000 0.262 146 K C -0.210 176.265 176.600 -0.209 0.000 1.024 146 K CA 0.945 57.175 56.287 -0.095 0.000 0.748 146 K CB -1.606 30.865 32.500 -0.048 0.000 1.247 146 K HN 0.411 nan 8.250 nan 0.000 0.482 147 R N -1.176 119.175 120.500 -0.249 0.000 2.766 147 R HA 0.599 4.939 4.340 0.000 0.000 0.270 147 R C -1.223 174.886 176.300 -0.319 0.000 1.035 147 R CA -1.059 54.825 56.100 -0.360 0.000 0.911 147 R CB 0.954 31.140 30.300 -0.191 0.000 1.243 147 R HN -0.063 nan 8.270 nan 0.000 0.460 148 F N 0.082 120.049 119.950 0.028 0.000 2.523 148 F HA 0.532 5.059 4.527 0.000 0.000 0.329 148 F C -1.858 173.943 175.800 0.003 0.000 1.061 148 F CA -2.801 55.219 58.000 0.033 0.000 0.967 148 F CB 1.766 40.809 39.000 0.071 0.000 1.218 148 F HN 0.256 nan 8.300 nan 0.000 0.480 149 P HA -0.039 nan 4.420 nan 0.000 0.266 149 P C 0.830 178.174 177.300 0.073 0.000 1.193 149 P CA 0.058 63.211 63.100 0.090 0.000 0.770 149 P CB 0.544 32.272 31.700 0.047 0.000 0.836 150 V N 1.520 121.453 119.914 0.032 0.000 2.317 150 V HA -0.348 3.772 4.120 0.000 0.000 0.251 150 V C 2.381 178.415 176.094 -0.100 0.000 1.065 150 V CA 2.311 64.616 62.300 0.008 0.000 1.049 150 V CB -1.686 30.117 31.823 -0.032 0.000 0.651 150 V HN 0.751 nan 8.190 nan 0.000 0.450 151 C N -0.290 118.940 119.300 -0.117 0.000 2.429 151 C HA -0.195 4.265 4.460 0.000 0.000 0.277 151 C C 2.967 177.879 174.990 -0.130 0.000 1.262 151 C CA 1.859 60.799 59.018 -0.130 0.000 1.733 151 C CB -0.800 26.895 27.740 -0.075 0.000 2.010 151 C HN 0.737 nan 8.230 nan 0.000 0.483 152 Q N 0.187 119.890 119.800 -0.163 0.000 2.079 152 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 152 Q C 2.307 178.031 176.000 -0.461 0.000 0.974 152 Q CA 1.774 57.341 55.803 -0.393 0.000 0.840 152 Q CB -0.301 28.205 28.738 -0.387 0.000 0.898 152 Q HN 0.721 nan 8.270 nan 0.000 0.430 153 A N 0.912 123.711 122.820 -0.036 0.000 1.902 153 A HA -0.252 4.068 4.320 0.000 0.000 0.217 153 A C 2.071 179.801 177.584 0.244 0.000 1.181 153 A CA 1.674 53.850 52.037 0.232 0.000 0.623 153 A CB -1.175 18.028 19.000 0.339 0.000 0.818 153 A HN 0.697 nan 8.150 nan 0.000 0.443 154 H N -0.180 118.922 119.070 0.053 0.000 2.353 154 H HA -0.119 4.438 4.556 0.000 0.000 0.300 154 H C 2.255 177.561 175.328 -0.037 0.000 1.090 154 H CA 1.876 57.907 56.048 -0.028 0.000 1.327 154 H CB -0.501 28.945 29.762 -0.527 0.000 1.383 154 H HN 0.393 nan 8.280 nan 0.000 0.508 155 G N -0.026 108.671 108.800 -0.172 0.000 2.446 155 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 155 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 155 G C 1.298 176.119 174.900 -0.133 0.000 1.168 155 G CA 1.003 45.960 45.100 -0.239 0.000 0.771 155 G HN 0.398 nan 8.290 nan 0.000 0.551 156 Y N -0.282 120.002 120.300 -0.027 0.000 2.145 156 Y HA 0.036 4.586 4.550 0.000 0.000 0.286 156 Y C 2.420 178.356 175.900 0.059 0.000 1.145 156 Y CA 0.236 58.338 58.100 0.005 0.000 1.148 156 Y CB -1.320 37.161 38.460 0.036 0.000 0.981 156 Y HN 0.242 nan 8.280 nan 0.000 0.507 157 F N -0.189 119.849 119.950 0.146 0.000 2.126 157 F HA -0.294 4.233 4.527 0.000 0.000 0.299 157 F C 2.311 178.158 175.800 0.079 0.000 1.096 157 F CA 1.484 59.571 58.000 0.144 0.000 1.255 157 F CB -0.426 38.724 39.000 0.251 0.000 0.997 157 F HN 0.048 nan 8.300 nan 0.000 0.479 158 C N 0.258 119.490 119.300 -0.112 0.000 2.425 158 C HA -0.185 4.275 4.460 0.000 0.000 0.277 158 C C 2.688 177.633 174.990 -0.076 0.000 1.280 158 C CA 1.182 60.070 59.018 -0.217 0.000 1.744 158 C CB -1.250 26.199 27.740 -0.485 0.000 1.989 158 C HN 0.557 nan 8.230 nan 0.000 0.491 159 Q N -0.147 119.625 119.800 -0.047 0.000 2.083 159 Q HA -0.151 4.189 4.340 0.000 0.000 0.198 159 Q C 2.239 178.221 176.000 -0.029 0.000 0.969 159 Q CA 1.039 56.836 55.803 -0.010 0.000 0.838 159 Q CB -0.334 28.418 28.738 0.023 0.000 0.900 159 Q HN 0.596 nan 8.270 nan 0.000 0.436 160 L N 1.096 122.282 121.223 -0.062 0.000 1.971 160 L HA -0.246 4.094 4.340 0.000 0.000 0.215 160 L C 2.053 178.822 176.870 -0.167 0.000 1.072 160 L CA 1.712 56.484 54.840 -0.112 0.000 0.758 160 L CB -0.616 41.375 42.059 -0.113 0.000 0.889 160 L HN 0.198 nan 8.230 nan 0.000 0.433 161 I N -0.126 120.301 120.570 -0.238 0.000 2.163 161 I HA -0.302 3.868 4.170 0.000 0.000 0.243 161 I C 2.295 178.334 176.117 -0.129 0.000 1.085 161 I CA 1.459 62.630 61.300 -0.215 0.000 1.347 161 I CB -1.555 36.331 38.000 -0.189 0.000 1.044 161 I HN 0.362 nan 8.210 nan 0.000 0.408 162 D N 0.902 121.279 120.400 -0.039 0.000 2.116 162 D HA -0.170 4.470 4.640 0.000 0.000 0.193 162 D C 2.220 178.483 176.300 -0.063 0.000 0.998 162 D CA 1.784 55.793 54.000 0.015 0.000 0.836 162 D CB -0.485 40.384 40.800 0.115 0.000 0.951 162 D HN 0.410 nan 8.370 nan 0.000 0.449 163 G N 0.579 109.341 108.800 -0.064 0.000 2.404 163 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 163 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 163 G C 1.876 176.676 174.900 -0.167 0.000 1.174 163 G CA 0.229 45.257 45.100 -0.120 0.000 0.780 163 G HN 0.239 nan 8.290 nan 0.000 0.537 164 L N 0.315 121.400 121.223 -0.229 0.000 1.989 164 L HA -0.127 4.213 4.340 0.000 0.000 0.211 164 L C 2.837 179.392 176.870 -0.525 0.000 1.071 164 L CA 1.850 56.438 54.840 -0.421 0.000 0.749 164 L CB -0.470 41.316 42.059 -0.456 0.000 0.890 164 L HN 0.426 nan 8.230 nan 0.000 0.431 165 E N -0.508 119.480 120.200 -0.353 0.000 2.171 165 E HA -0.319 4.031 4.350 0.000 0.000 0.197 165 E C 2.114 178.582 176.600 -0.221 0.000 0.997 165 E CA 1.714 57.950 56.400 -0.273 0.000 0.810 165 E CB -0.209 29.392 29.700 -0.165 0.000 0.738 165 E HN 0.542 nan 8.360 nan 0.000 0.467 166 Y N 0.683 120.768 120.300 -0.357 0.000 2.243 166 Y HA -0.046 4.504 4.550 0.000 0.000 0.293 166 Y C 1.880 177.658 175.900 -0.203 0.000 1.124 166 Y CA 1.293 59.180 58.100 -0.355 0.000 1.159 166 Y CB -0.115 37.894 38.460 -0.751 0.000 1.008 166 Y HN -0.011 nan 8.280 nan 0.000 0.527 167 L N -0.494 120.621 121.223 -0.180 0.000 2.017 167 L HA -0.255 4.085 4.340 0.000 0.000 0.208 167 L C 2.474 179.315 176.870 -0.047 0.000 1.073 167 L CA 1.797 56.578 54.840 -0.098 0.000 0.745 167 L CB -0.957 41.156 42.059 0.091 0.000 0.894 167 L HN 0.381 nan 8.230 nan 0.000 0.432 168 H N -0.578 118.337 119.070 -0.259 0.000 2.352 168 H HA -0.164 4.392 4.556 0.000 0.000 0.299 168 H C 2.519 177.640 175.328 -0.345 0.000 1.097 168 H CA 1.397 57.177 56.048 -0.446 0.000 1.311 168 H CB 0.091 29.284 29.762 -0.949 0.000 1.377 168 H HN 0.415 nan 8.280 nan 0.000 0.504 169 S N 0.526 116.098 115.700 -0.213 0.000 2.507 169 S HA -0.092 4.378 4.470 0.000 0.000 0.235 169 S C 1.584 176.067 174.600 -0.196 0.000 0.988 169 S CA 0.679 58.762 58.200 -0.195 0.000 0.944 169 S CB 0.166 63.240 63.200 -0.209 0.000 0.762 169 S HN 0.348 nan 8.310 nan 0.000 0.526 170 Q N 0.439 120.091 119.800 -0.247 0.000 2.247 170 Q HA 0.302 4.642 4.340 0.000 0.000 0.204 170 Q C 1.161 177.121 176.000 -0.067 0.000 0.872 170 Q CA 0.510 56.191 55.803 -0.204 0.000 0.951 170 Q CB 0.361 28.901 28.738 -0.331 0.000 1.099 170 Q HN 0.758 nan 8.270 nan 0.000 0.501 171 G N 1.639 110.454 108.800 0.024 0.000 2.160 171 G HA2 -0.207 3.754 3.960 0.000 0.000 0.244 171 G HA3 -0.207 3.754 3.960 0.000 0.000 0.244 171 G C 0.034 175.003 174.900 0.115 0.000 1.022 171 G CA -0.130 45.034 45.100 0.107 0.000 0.741 171 G HN 0.251 nan 8.290 nan 0.000 0.508 172 I N 0.843 121.500 120.570 0.146 0.000 2.321 172 I HA 0.405 4.576 4.170 0.000 0.000 0.291 172 I C 0.458 176.732 176.117 0.262 0.000 0.998 172 I CA -1.096 60.294 61.300 0.150 0.000 1.227 172 I CB 1.398 39.466 38.000 0.113 0.000 1.368 172 I HN -0.118 nan 8.210 nan 0.000 0.466 173 V N 6.056 126.085 119.914 0.192 0.000 2.333 173 V HA 0.180 4.300 4.120 0.000 0.000 0.274 173 V C 1.384 177.611 176.094 0.222 0.000 1.028 173 V CA -0.511 61.929 62.300 0.234 0.000 0.851 173 V CB 1.130 33.026 31.823 0.122 0.000 1.000 173 V HN 0.736 nan 8.190 nan 0.000 0.456 174 H N 4.955 124.146 119.070 0.201 0.000 2.357 174 H HA -0.059 4.497 4.556 0.000 0.000 0.301 174 H C 1.444 176.834 175.328 0.103 0.000 1.082 174 H CA 1.916 58.042 56.048 0.130 0.000 1.342 174 H CB 0.370 30.201 29.762 0.115 0.000 1.389 174 H HN 0.761 nan 8.280 nan 0.000 0.511 175 K N -0.747 119.818 120.400 0.274 0.000 3.584 175 K HA -0.199 4.121 4.320 0.000 0.000 0.300 175 K C -0.290 176.434 176.600 0.206 0.000 1.285 175 K CA 1.302 57.699 56.287 0.184 0.000 1.008 175 K CB -1.095 31.460 32.500 0.093 0.000 1.271 175 K HN 0.306 nan 8.250 nan 0.000 0.447 176 D N 0.556 121.194 120.400 0.397 0.000 2.952 176 D HA 0.198 4.838 4.640 0.000 0.000 0.373 176 D C -0.753 175.704 176.300 0.263 0.000 1.360 176 D CA -0.290 53.886 54.000 0.292 0.000 0.788 176 D CB 0.377 41.275 40.800 0.164 0.000 1.192 176 D HN 0.024 nan 8.370 nan 0.000 0.462 177 I N 2.516 123.166 120.570 0.134 0.000 2.436 177 I HA 0.201 4.371 4.170 0.000 0.000 0.289 177 I C 0.597 176.616 176.117 -0.163 0.000 1.083 177 I CA 0.220 61.473 61.300 -0.079 0.000 1.372 177 I CB 0.043 38.036 38.000 -0.012 0.000 1.408 177 I HN 0.186 nan 8.210 nan 0.000 0.516 178 K N 6.261 126.489 120.400 -0.286 0.000 2.607 178 K HA 0.495 4.815 4.320 0.000 0.000 0.287 178 K C -2.923 173.539 176.600 -0.230 0.000 0.996 178 K CA -1.289 54.657 56.287 -0.569 0.000 0.876 178 K CB 1.363 33.110 32.500 -1.255 0.000 1.496 178 K HN -0.110 nan 8.250 nan 0.000 0.415 179 P HA -0.160 nan 4.420 nan 0.000 0.215 179 P C 1.368 178.645 177.300 -0.038 0.000 1.153 179 P CA 2.100 65.197 63.100 -0.006 0.000 0.853 179 P CB -0.110 31.632 31.700 0.071 0.000 0.788 180 G N -0.283 108.485 108.800 -0.054 0.000 2.485 180 G HA2 -0.249 3.711 3.960 0.000 0.000 0.221 180 G HA3 -0.249 3.711 3.960 0.000 0.000 0.221 180 G C 1.316 176.193 174.900 -0.038 0.000 1.115 180 G CA 0.785 45.866 45.100 -0.032 0.000 0.751 180 G HN 0.271 nan 8.290 nan 0.000 0.567 181 N N -0.027 118.636 118.700 -0.061 0.000 2.270 181 N HA 0.164 4.904 4.740 0.000 0.000 0.198 181 N C -0.072 175.401 175.510 -0.061 0.000 1.117 181 N CA 0.062 53.092 53.050 -0.035 0.000 0.845 181 N CB 0.529 39.021 38.487 0.010 0.000 0.980 181 N HN 0.242 nan 8.380 nan 0.000 0.486 182 L N 1.659 122.834 121.223 -0.080 0.000 2.277 182 L HA 0.421 4.761 4.340 0.000 0.000 0.284 182 L C -0.172 176.623 176.870 -0.124 0.000 1.028 182 L CA -0.355 54.423 54.840 -0.103 0.000 0.835 182 L CB 1.278 43.276 42.059 -0.101 0.000 1.215 182 L HN -0.197 nan 8.230 nan 0.000 0.425 183 L N 4.366 125.512 121.223 -0.128 0.000 2.343 183 L HA 0.563 4.903 4.340 0.000 0.000 0.275 183 L C -0.250 176.498 176.870 -0.203 0.000 1.056 183 L CA -0.610 54.136 54.840 -0.157 0.000 0.804 183 L CB 1.819 43.798 42.059 -0.133 0.000 1.203 183 L HN 0.472 nan 8.230 nan 0.000 0.440 184 L N 1.254 122.329 121.223 -0.246 0.000 2.342 184 L HA 0.548 4.888 4.340 0.000 0.000 0.271 184 L C 0.262 176.974 176.870 -0.263 0.000 1.008 184 L CA -0.545 54.141 54.840 -0.256 0.000 0.818 184 L CB 2.311 44.192 42.059 -0.297 0.000 1.296 184 L HN 0.673 nan 8.230 nan 0.000 0.427 185 T N -3.829 110.600 114.554 -0.208 0.000 2.923 185 T HA 0.177 4.527 4.350 0.000 0.000 0.281 185 T C 1.197 175.797 174.700 -0.167 0.000 0.995 185 T CA 0.039 62.015 62.100 -0.207 0.000 0.985 185 T CB 1.483 70.271 68.868 -0.133 0.000 1.114 185 T HN 0.772 nan 8.240 nan 0.000 0.548 186 T N -2.096 112.385 114.554 -0.122 0.000 2.803 186 T HA -0.005 4.345 4.350 0.000 0.000 0.269 186 T C 2.115 176.784 174.700 -0.050 0.000 1.052 186 T CA 1.331 63.391 62.100 -0.066 0.000 1.136 186 T CB -1.189 67.692 68.868 0.022 0.000 0.864 186 T HN 0.866 nan 8.240 nan 0.000 0.467 187 G N 0.238 109.010 108.800 -0.047 0.000 2.744 187 G HA2 0.386 4.346 3.960 0.000 0.000 0.211 187 G HA3 0.386 4.346 3.960 0.000 0.000 0.211 187 G C 1.282 176.158 174.900 -0.041 0.000 1.143 187 G CA 0.037 45.115 45.100 -0.038 0.000 0.788 187 G HN 1.331 nan 8.290 nan 0.000 0.534 188 G N -0.931 107.838 108.800 -0.052 0.000 2.157 188 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 188 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 188 G C 0.395 175.288 174.900 -0.012 0.000 0.979 188 G CA 0.373 45.459 45.100 -0.023 0.000 0.650 188 G HN 0.592 nan 8.290 nan 0.000 0.529 189 T N 1.310 115.835 114.554 -0.047 0.000 2.834 189 T HA 0.437 4.787 4.350 0.000 0.000 0.298 189 T C 0.629 175.282 174.700 -0.079 0.000 0.966 189 T CA 0.042 62.111 62.100 -0.053 0.000 1.141 189 T CB 1.548 70.375 68.868 -0.069 0.000 0.905 189 T HN 0.618 nan 8.240 nan 0.000 0.535 190 L N 3.755 124.940 121.223 -0.064 0.000 2.331 190 L HA 0.511 4.851 4.340 0.000 0.000 0.278 190 L C -0.125 176.692 176.870 -0.088 0.000 1.106 190 L CA -0.524 54.252 54.840 -0.108 0.000 0.824 190 L CB 0.472 42.475 42.059 -0.094 0.000 1.142 190 L HN 0.423 nan 8.230 nan 0.000 0.443 191 K N 5.511 125.848 120.400 -0.104 0.000 2.358 191 K HA 0.493 4.813 4.320 0.000 0.000 0.260 191 K C -0.817 175.741 176.600 -0.071 0.000 0.956 191 K CA -0.255 55.987 56.287 -0.076 0.000 0.834 191 K CB 1.529 33.980 32.500 -0.082 0.000 1.102 191 K HN 0.546 nan 8.250 nan 0.000 0.431 192 I N 2.229 122.769 120.570 -0.050 0.000 2.452 192 I HA 0.071 4.241 4.170 0.000 0.000 0.287 192 I C 0.494 176.611 176.117 -0.001 0.000 1.079 192 I CA 0.254 61.518 61.300 -0.061 0.000 1.387 192 I CB 1.125 39.075 38.000 -0.083 0.000 1.404 192 I HN 0.509 nan 8.210 nan 0.000 0.522 193 S N 4.480 120.188 115.700 0.014 0.000 2.798 193 S HA 0.787 5.257 4.470 0.000 0.000 0.312 193 S C -0.120 174.577 174.600 0.162 0.000 1.122 193 S CA 0.103 58.338 58.200 0.058 0.000 0.949 193 S CB 1.457 64.660 63.200 0.005 0.000 1.235 193 S HN 0.946 nan 8.310 nan 0.000 0.552 194 A N 0.939 123.809 122.820 0.084 0.000 2.360 194 A HA -0.095 4.225 4.320 0.000 0.000 0.289 194 A C 0.320 177.894 177.584 -0.016 0.000 1.437 194 A CA 0.658 52.723 52.037 0.047 0.000 0.734 194 A CB -2.345 16.691 19.000 0.059 0.000 1.145 194 A HN 0.749 nan 8.150 nan 0.000 0.374 195 L N -0.059 121.122 121.223 -0.070 0.000 2.737 195 L HA 0.192 4.532 4.340 0.000 0.000 0.236 195 L C 1.956 178.704 176.870 -0.204 0.000 1.219 195 L CA 0.623 55.347 54.840 -0.193 0.000 1.021 195 L CB -0.469 41.558 42.059 -0.054 0.000 1.291 195 L HN 0.755 nan 8.230 nan 0.000 0.470 196 G N 0.443 109.126 108.800 -0.196 0.000 2.813 196 G HA2 0.009 3.969 3.960 0.000 0.000 0.209 196 G HA3 0.009 3.969 3.960 0.000 0.000 0.209 196 G C 1.125 175.941 174.900 -0.140 0.000 1.150 196 G CA 0.816 45.804 45.100 -0.187 0.000 0.785 196 G HN 0.364 nan 8.290 nan 0.000 0.535 197 V N -3.214 116.615 119.914 -0.143 0.000 3.070 197 V HA 0.759 4.879 4.120 0.000 0.000 0.345 197 V C 0.722 176.761 176.094 -0.092 0.000 1.403 197 V CA -0.512 61.739 62.300 -0.082 0.000 1.155 197 V CB -0.191 31.613 31.823 -0.032 0.000 1.140 197 V HN 0.289 nan 8.190 nan 0.000 0.505 198 A N 0.780 123.514 122.820 -0.142 0.000 2.425 198 A HA 0.581 4.901 4.320 0.000 0.000 0.249 198 A C 0.090 177.655 177.584 -0.032 0.000 1.084 198 A CA -0.074 51.902 52.037 -0.101 0.000 0.781 198 A CB 0.441 19.366 19.000 -0.125 0.000 1.019 198 A HN 0.709 nan 8.150 nan 0.000 0.490 199 E N 1.200 121.403 120.200 0.005 0.000 2.171 199 E HA 0.566 4.916 4.350 0.000 0.000 0.271 199 E C -0.481 176.126 176.600 0.011 0.000 0.916 199 E CA -0.678 55.724 56.400 0.003 0.000 0.774 199 E CB 1.390 31.090 29.700 -0.000 0.000 1.128 199 E HN 0.801 nan 8.360 nan 0.000 0.403 200 A N 5.381 128.201 122.820 0.000 0.000 2.274 200 A HA 0.425 4.745 4.320 0.000 0.000 0.309 200 A C -0.519 177.061 177.584 -0.006 0.000 1.226 200 A CA -0.602 51.436 52.037 0.002 0.000 0.853 200 A CB 0.278 19.273 19.000 -0.007 0.000 1.146 200 A HN 0.691 nan 8.150 nan 0.000 0.518 201 L N 3.258 124.478 121.223 -0.005 0.000 2.349 201 L HA 0.194 4.534 4.340 0.000 0.000 0.275 201 L C 1.045 177.934 176.870 0.032 0.000 1.115 201 L CA -0.626 54.210 54.840 -0.006 0.000 0.820 201 L CB 0.424 42.456 42.059 -0.045 0.000 1.135 201 L HN 0.730 nan 8.230 nan 0.000 0.445 202 H N 4.696 123.754 119.070 -0.020 0.000 3.001 202 H HA -0.004 4.552 4.556 0.000 0.000 0.334 202 H C -1.722 173.611 175.328 0.010 0.000 1.034 202 H CA -1.046 55.014 56.048 0.020 0.000 1.420 202 H CB 1.386 31.173 29.762 0.040 0.000 1.405 202 H HN 0.385 nan 8.280 nan 0.000 0.593 203 P HA -0.129 nan 4.420 nan 0.000 0.219 203 P C 0.573 177.779 177.300 -0.157 0.000 1.146 203 P CA 1.370 64.413 63.100 -0.095 0.000 0.808 203 P CB 0.020 31.590 31.700 -0.217 0.000 0.779 204 F N -1.557 118.587 119.950 0.324 0.000 2.695 204 F HA 0.342 4.869 4.527 0.000 0.000 0.303 204 F C 1.159 176.973 175.800 0.023 0.000 1.091 204 F CA -0.557 57.524 58.000 0.135 0.000 1.300 204 F CB -0.263 38.802 39.000 0.107 0.000 1.071 204 F HN -0.256 nan 8.300 nan 0.000 0.578 205 A N 0.865 123.772 122.820 0.145 0.000 2.444 205 A HA 0.487 4.807 4.320 0.000 0.000 0.273 205 A C 1.378 178.967 177.584 0.008 0.000 1.136 205 A CA 0.348 52.403 52.037 0.030 0.000 0.799 205 A CB 0.050 19.053 19.000 0.006 0.000 1.081 205 A HN 0.360 nan 8.150 nan 0.000 0.509 206 A N 2.461 125.282 122.820 0.002 0.000 2.239 206 A HA 0.232 4.552 4.320 0.000 0.000 0.209 206 A C 0.542 178.112 177.584 -0.023 0.000 1.171 206 A CA 1.182 53.216 52.037 -0.005 0.000 0.768 206 A CB -0.381 18.621 19.000 0.004 0.000 0.790 206 A HN 0.843 nan 8.150 nan 0.000 0.478 207 D N -1.659 118.709 120.400 -0.054 0.000 2.732 207 D HA 0.316 4.956 4.640 0.000 0.000 0.229 207 D C -0.400 175.785 176.300 -0.191 0.000 1.152 207 D CA -0.395 53.546 54.000 -0.099 0.000 0.854 207 D CB 1.279 42.026 40.800 -0.088 0.000 1.590 207 D HN 0.083 nan 8.370 nan 0.000 0.468 208 D N 1.652 121.863 120.400 -0.316 0.000 2.370 208 D HA 0.021 4.661 4.640 0.000 0.000 0.230 208 D C -0.337 175.703 176.300 -0.433 0.000 1.143 208 D CA -0.165 53.483 54.000 -0.586 0.000 0.834 208 D CB -0.436 39.605 40.800 -1.264 0.000 0.944 208 D HN 0.166 nan 8.370 nan 0.000 0.504 209 T N 0.678 115.055 114.554 -0.294 0.000 2.934 209 T HA 0.166 4.517 4.350 0.000 0.000 0.306 209 T C 0.142 174.631 174.700 -0.351 0.000 1.042 209 T CA 0.016 61.941 62.100 -0.291 0.000 1.145 209 T CB 0.677 69.407 68.868 -0.230 0.000 0.982 209 T HN 0.302 nan 8.240 nan 0.000 0.544 210 C N 2.637 121.612 119.300 -0.542 0.000 3.044 210 C HA 0.653 5.113 4.460 0.000 0.000 0.315 210 C C 1.433 175.771 174.990 -1.087 0.000 1.320 210 C CA -0.915 57.730 59.018 -0.622 0.000 1.582 210 C CB 2.037 29.548 27.740 -0.381 0.000 2.039 210 C HN 1.064 nan 8.230 nan 0.000 0.466 211 R N -0.321 119.794 120.500 -0.642 0.000 2.576 211 R HA 0.154 4.494 4.340 0.000 0.000 0.237 211 R C 0.587 176.846 176.300 -0.068 0.000 0.917 211 R CA 0.235 56.068 56.100 -0.446 0.000 1.002 211 R CB -0.462 29.689 30.300 -0.249 0.000 1.428 211 R HN 0.735 nan 8.270 nan 0.000 0.603 212 T N -1.212 113.357 114.554 0.024 0.000 2.810 212 T HA 0.422 4.772 4.350 0.000 0.000 0.277 212 T C 0.565 175.387 174.700 0.204 0.000 0.973 212 T CA -0.048 62.114 62.100 0.103 0.000 0.949 212 T CB 1.971 70.870 68.868 0.050 0.000 1.075 212 T HN 0.125 nan 8.240 nan 0.000 0.537 213 S N -0.605 115.162 115.700 0.111 0.000 4.149 213 S HA 0.277 4.747 4.470 0.000 0.000 0.195 213 S C -0.223 174.415 174.600 0.064 0.000 1.092 213 S CA 0.477 58.721 58.200 0.073 0.000 1.650 213 S CB -0.537 62.687 63.200 0.041 0.000 1.076 213 S HN 0.937 nan 8.310 nan 0.000 0.805 214 Q N -0.319 119.520 119.800 0.065 0.000 2.460 214 Q HA -0.122 4.218 4.340 0.000 0.000 0.248 214 Q C 0.405 176.444 176.000 0.065 0.000 0.847 214 Q CA 0.583 56.423 55.803 0.062 0.000 1.214 214 Q CB -2.459 26.309 28.738 0.051 0.000 1.523 214 Q HN 0.686 nan 8.270 nan 0.000 0.602 215 G N 0.072 108.918 108.800 0.077 0.000 2.570 215 G HA2 0.389 4.349 3.960 0.000 0.000 0.276 215 G HA3 0.389 4.349 3.960 0.000 0.000 0.276 215 G C -0.169 174.797 174.900 0.111 0.000 1.346 215 G CA -0.157 45.001 45.100 0.096 0.000 1.034 215 G HN 0.126 nan 8.290 nan 0.000 0.512 216 S N 1.659 117.439 115.700 0.134 0.000 2.430 216 S HA 0.285 4.756 4.470 0.000 0.000 0.289 216 S C -1.424 173.325 174.600 0.249 0.000 1.143 216 S CA -0.880 57.413 58.200 0.155 0.000 1.067 216 S CB 1.798 65.072 63.200 0.124 0.000 0.964 216 S HN 0.316 nan 8.310 nan 0.000 0.485 217 P HA -0.276 nan 4.420 nan 0.000 0.216 217 P C 1.410 178.858 177.300 0.247 0.000 1.167 217 P CA 1.777 64.992 63.100 0.192 0.000 0.933 217 P CB 0.047 31.611 31.700 -0.226 0.000 0.793 218 A N -2.692 120.216 122.820 0.146 0.000 2.186 218 A HA -0.150 4.170 4.320 0.000 0.000 0.219 218 A C 1.565 179.160 177.584 0.018 0.000 1.159 218 A CA 1.391 53.457 52.037 0.048 0.000 0.680 218 A CB -1.576 17.342 19.000 -0.135 0.000 0.787 218 A HN 0.212 nan 8.150 nan 0.000 0.467 219 F N -1.760 118.304 119.950 0.190 0.000 2.682 219 F HA 0.284 4.812 4.527 0.000 0.000 0.308 219 F C 0.814 176.784 175.800 0.283 0.000 1.093 219 F CA -0.272 57.877 58.000 0.248 0.000 1.244 219 F CB 0.464 39.584 39.000 0.199 0.000 1.052 219 F HN 0.062 nan 8.300 nan 0.000 0.573 220 Q N 1.467 121.428 119.800 0.268 0.000 2.230 220 Q HA 0.384 4.724 4.340 0.000 0.000 0.253 220 Q C -2.461 173.232 176.000 -0.512 0.000 0.919 220 Q CA -2.547 53.235 55.803 -0.034 0.000 0.908 220 Q CB 1.342 30.066 28.738 -0.024 0.000 1.245 220 Q HN -0.118 nan 8.270 nan 0.000 0.437 221 P HA 0.256 nan 4.420 nan 0.000 0.276 221 P C -2.207 174.307 177.300 -1.309 0.000 1.261 221 P CA -1.524 60.471 63.100 -1.843 0.000 0.800 221 P CB 0.396 31.322 31.700 -1.289 0.000 1.066 222 P HA -0.180 nan 4.420 nan 0.000 0.218 222 P C 1.057 177.917 177.300 -0.733 0.000 1.148 222 P CA 1.575 64.125 63.100 -0.917 0.000 0.822 222 P CB -0.122 30.976 31.700 -1.003 0.000 0.784 223 E N -0.643 119.109 120.200 -0.746 0.000 2.085 223 E HA -0.167 4.183 4.350 0.000 0.000 0.194 223 E C 1.963 178.213 176.600 -0.582 0.000 0.994 223 E CA 1.124 57.185 56.400 -0.565 0.000 0.801 223 E CB -0.934 28.433 29.700 -0.555 0.000 0.743 223 E HN 0.300 nan 8.360 nan 0.000 0.453 224 I N 0.339 120.449 120.570 -0.766 0.000 2.277 224 I HA -0.136 4.034 4.170 0.000 0.000 0.243 224 I C 2.310 178.017 176.117 -0.683 0.000 1.094 224 I CA 0.741 61.625 61.300 -0.694 0.000 1.393 224 I CB -0.302 37.268 38.000 -0.716 0.000 1.078 224 I HN 0.099 nan 8.210 nan 0.000 0.417 225 A N 0.948 123.246 122.820 -0.870 0.000 1.986 225 A HA -0.201 4.120 4.320 0.000 0.000 0.220 225 A C 1.795 179.073 177.584 -0.510 0.000 1.171 225 A CA 1.802 53.245 52.037 -0.991 0.000 0.640 225 A CB -0.580 17.940 19.000 -0.800 0.000 0.811 225 A HN 0.454 nan 8.150 nan 0.000 0.451 226 N N -0.956 117.517 118.700 -0.378 0.000 2.322 226 N HA 0.229 4.970 4.740 0.000 0.000 0.194 226 N C 1.247 176.668 175.510 -0.148 0.000 1.126 226 N CA 1.036 53.964 53.050 -0.203 0.000 0.845 226 N CB 0.617 39.013 38.487 -0.152 0.000 0.976 226 N HN 0.617 nan 8.380 nan 0.000 0.475 227 G N 1.365 110.057 108.800 -0.181 0.000 4.269 227 G HA2 -0.349 3.611 3.960 0.000 0.000 0.290 227 G HA3 -0.349 3.611 3.960 0.000 0.000 0.290 227 G C 0.438 175.319 174.900 -0.032 0.000 1.570 227 G CA 0.217 45.265 45.100 -0.088 0.000 1.072 227 G HN 0.262 nan 8.290 nan 0.000 0.681 228 L N -1.042 120.175 121.223 -0.011 0.000 3.271 228 L HA -0.341 4.000 4.340 0.000 0.000 0.385 228 L C 1.329 178.229 176.870 0.050 0.000 0.696 228 L CA 2.542 57.398 54.840 0.028 0.000 3.118 228 L CB -1.503 40.579 42.059 0.040 0.000 0.639 228 L HN 1.196 nan 8.230 nan 0.000 0.752 229 D N -0.084 120.368 120.400 0.086 0.000 2.837 229 D HA -0.140 4.500 4.640 0.000 0.000 0.195 229 D C 0.295 176.523 176.300 -0.120 0.000 1.033 229 D CA 1.856 55.856 54.000 -0.000 0.000 1.021 229 D CB -0.559 40.230 40.800 -0.018 0.000 1.101 229 D HN 0.785 nan 8.370 nan 0.000 0.431 230 T N -1.778 112.701 114.554 -0.124 0.000 3.012 230 T HA 0.632 4.982 4.350 0.000 0.000 0.330 230 T C -0.546 174.046 174.700 -0.179 0.000 1.321 230 T CA -0.776 61.121 62.100 -0.338 0.000 1.067 230 T CB 1.693 70.421 68.868 -0.233 0.000 1.235 230 T HN 0.346 nan 8.240 nan 0.000 0.479 231 F N -1.490 118.394 119.950 -0.110 0.000 2.719 231 F HA 0.777 5.304 4.527 0.000 0.000 0.309 231 F C -0.131 175.592 175.800 -0.128 0.000 1.138 231 F CA -1.385 56.543 58.000 -0.120 0.000 0.943 231 F CB 1.052 39.966 39.000 -0.144 0.000 1.304 231 F HN 0.696 nan 8.300 nan 0.000 0.445 232 S N 0.737 116.508 115.700 0.119 0.000 2.515 232 S HA 0.359 4.829 4.470 0.000 0.000 0.285 232 S C 1.137 175.803 174.600 0.111 0.000 1.265 232 S CA 0.264 58.476 58.200 0.021 0.000 1.079 232 S CB 0.428 63.644 63.200 0.026 0.000 0.877 232 S HN 1.191 nan 8.310 nan 0.000 0.493 233 G N 4.408 113.158 108.800 -0.084 0.000 2.404 233 G HA2 -0.082 3.878 3.960 0.000 0.000 0.215 233 G HA3 -0.082 3.878 3.960 0.000 0.000 0.215 233 G C 0.957 175.876 174.900 0.031 0.000 1.174 233 G CA 0.475 45.555 45.100 -0.034 0.000 0.780 233 G HN 0.734 nan 8.290 nan 0.000 0.537 234 F N 1.517 121.417 119.950 -0.083 0.000 2.216 234 F HA 0.089 4.616 4.527 0.000 0.000 0.300 234 F C 2.551 178.419 175.800 0.114 0.000 1.085 234 F CA 0.685 58.597 58.000 -0.146 0.000 1.326 234 F CB -0.297 38.579 39.000 -0.207 0.000 1.027 234 F HN 0.112 nan 8.300 nan 0.000 0.497 235 K N -0.030 120.534 120.400 0.274 0.000 2.439 235 K HA 0.001 4.321 4.320 0.000 0.000 0.197 235 K C 2.032 178.758 176.600 0.211 0.000 1.041 235 K CA 0.621 57.052 56.287 0.239 0.000 0.970 235 K CB -0.223 32.385 32.500 0.180 0.000 0.773 235 K HN 0.173 nan 8.250 nan 0.000 0.479 236 V N 1.964 121.979 119.914 0.167 0.000 2.270 236 V HA -0.239 3.881 4.120 0.000 0.000 0.245 236 V C 1.703 177.943 176.094 0.242 0.000 1.043 236 V CA 1.867 64.235 62.300 0.113 0.000 1.014 236 V CB -0.372 31.472 31.823 0.035 0.000 0.645 236 V HN 0.237 nan 8.190 nan 0.000 0.447 237 D N 0.207 120.787 120.400 0.300 0.000 2.116 237 D HA -0.177 4.463 4.640 0.000 0.000 0.193 237 D C 2.055 178.528 176.300 0.288 0.000 0.998 237 D CA 1.589 55.784 54.000 0.324 0.000 0.836 237 D CB -0.316 40.757 40.800 0.454 0.000 0.951 237 D HN 0.403 nan 8.370 nan 0.000 0.449 238 I N 0.384 121.139 120.570 0.309 0.000 2.163 238 I HA -0.261 3.909 4.170 0.000 0.000 0.243 238 I C 2.525 178.796 176.117 0.257 0.000 1.085 238 I CA 1.002 62.461 61.300 0.264 0.000 1.347 238 I CB -0.202 37.962 38.000 0.273 0.000 1.044 238 I HN 0.210 nan 8.210 nan 0.000 0.408 239 W N 1.795 123.149 121.300 0.091 0.000 2.318 239 W HA -0.256 4.404 4.660 0.000 0.000 0.313 239 W C 2.591 179.157 176.519 0.078 0.000 1.221 239 W CA 2.114 59.480 57.345 0.035 0.000 1.266 239 W CB -0.525 28.911 29.460 -0.039 0.000 1.150 239 W HN 0.117 nan 8.180 nan 0.000 0.496 240 S N 0.964 116.919 115.700 0.426 0.000 2.370 240 S HA -0.164 4.306 4.470 0.000 0.000 0.226 240 S C 2.128 176.909 174.600 0.302 0.000 1.033 240 S CA 1.805 60.251 58.200 0.410 0.000 1.011 240 S CB -0.884 62.537 63.200 0.368 0.000 0.852 240 S HN 0.364 nan 8.310 nan 0.000 0.457 241 A N 1.429 124.388 122.820 0.232 0.000 1.972 241 A HA 0.091 4.411 4.320 0.000 0.000 0.219 241 A C 2.279 180.007 177.584 0.240 0.000 1.169 241 A CA 1.643 53.828 52.037 0.247 0.000 0.635 241 A CB -1.276 17.858 19.000 0.224 0.000 0.810 241 A HN 0.519 nan 8.150 nan 0.000 0.446 242 G N -0.463 108.381 108.800 0.073 0.000 2.404 242 G HA2 -0.105 3.856 3.960 0.000 0.000 0.215 242 G HA3 -0.105 3.856 3.960 0.000 0.000 0.215 242 G C 1.482 176.283 174.900 -0.164 0.000 1.174 242 G CA 1.188 46.223 45.100 -0.109 0.000 0.780 242 G HN 0.311 nan 8.290 nan 0.000 0.537 243 V N 1.567 121.343 119.914 -0.231 0.000 2.469 243 V HA -0.194 3.926 4.120 0.000 0.000 0.251 243 V C 3.275 179.357 176.094 -0.019 0.000 1.064 243 V CA 2.407 64.556 62.300 -0.252 0.000 1.066 243 V CB -0.823 30.777 31.823 -0.370 0.000 0.667 243 V HN 0.664 nan 8.190 nan 0.000 0.461 244 T N -1.856 112.830 114.554 0.220 0.000 2.896 244 T HA -0.079 4.271 4.350 0.000 0.000 0.263 244 T C 1.954 176.742 174.700 0.147 0.000 1.050 244 T CA 1.084 63.368 62.100 0.307 0.000 1.140 244 T CB -0.176 68.903 68.868 0.351 0.000 0.877 244 T HN 0.337 nan 8.240 nan 0.000 0.457 245 L N -0.845 120.431 121.223 0.089 0.000 2.046 245 L HA -0.001 4.339 4.340 0.000 0.000 0.208 245 L C 2.524 179.305 176.870 -0.148 0.000 1.077 245 L CA 1.891 56.677 54.840 -0.091 0.000 0.747 245 L CB -0.571 41.264 42.059 -0.374 0.000 0.896 245 L HN 0.329 nan 8.230 nan 0.000 0.432 246 Y N 0.988 121.130 120.300 -0.263 0.000 2.097 246 Y HA -0.359 4.191 4.550 0.000 0.000 0.282 246 Y C 2.620 178.356 175.900 -0.275 0.000 1.152 246 Y CA 2.380 60.309 58.100 -0.285 0.000 1.136 246 Y CB -0.493 37.785 38.460 -0.303 0.000 0.975 246 Y HN 0.293 nan 8.280 nan 0.000 0.498 247 N N 0.561 119.242 118.700 -0.032 0.000 2.058 247 N HA -0.207 4.533 4.740 0.000 0.000 0.191 247 N C 1.994 177.381 175.510 -0.204 0.000 1.037 247 N CA 2.173 55.095 53.050 -0.213 0.000 0.848 247 N CB -0.337 37.952 38.487 -0.329 0.000 1.021 247 N HN 0.609 nan 8.380 nan 0.000 0.422 248 I N -0.653 119.839 120.570 -0.130 0.000 2.756 248 I HA -0.069 4.101 4.170 0.000 0.000 0.262 248 I C 1.841 177.885 176.117 -0.122 0.000 1.225 248 I CA 1.359 62.562 61.300 -0.163 0.000 1.472 248 I CB -0.551 37.499 38.000 0.083 0.000 1.094 248 I HN 0.096 nan 8.210 nan 0.000 0.454 249 T N -3.858 110.617 114.554 -0.131 0.000 3.051 249 T HA 0.085 4.435 4.350 0.000 0.000 0.255 249 T C 1.637 176.227 174.700 -0.183 0.000 1.085 249 T CA 0.957 62.978 62.100 -0.131 0.000 1.109 249 T CB 0.196 68.945 68.868 -0.200 0.000 0.921 249 T HN 0.312 nan 8.240 nan 0.000 0.488 250 T N -0.181 114.229 114.554 -0.239 0.000 3.026 250 T HA 0.458 4.808 4.350 0.000 0.000 0.245 250 T C 1.500 176.093 174.700 -0.180 0.000 1.004 250 T CA 0.868 62.813 62.100 -0.258 0.000 1.069 250 T CB -0.377 68.218 68.868 -0.456 0.000 1.005 250 T HN 0.678 nan 8.240 nan 0.000 0.472 251 G N 1.328 110.017 108.800 -0.185 0.000 2.143 251 G HA2 -0.181 3.779 3.960 0.000 0.000 0.249 251 G HA3 -0.181 3.779 3.960 0.000 0.000 0.249 251 G C -0.058 174.779 174.900 -0.106 0.000 0.981 251 G CA 0.536 45.546 45.100 -0.150 0.000 0.665 251 G HN 0.522 nan 8.290 nan 0.000 0.528 252 L N -2.022 119.138 121.223 -0.106 0.000 2.250 252 L HA 0.818 5.159 4.340 0.000 0.000 0.252 252 L C -0.306 176.538 176.870 -0.043 0.000 1.054 252 L CA -1.670 53.185 54.840 0.025 0.000 0.856 252 L CB 1.517 43.646 42.059 0.117 0.000 1.443 252 L HN 0.041 nan 8.230 nan 0.000 0.427 253 Y N -0.070 120.272 120.300 0.070 0.000 2.468 253 Y HA 0.358 4.908 4.550 0.000 0.000 0.342 253 Y C -1.660 173.997 175.900 -0.405 0.000 1.021 253 Y CA -1.348 56.659 58.100 -0.155 0.000 1.079 253 Y CB 1.360 39.729 38.460 -0.153 0.000 1.226 253 Y HN 0.341 nan 8.280 nan 0.000 0.460 254 P HA -0.051 nan 4.420 nan 0.000 0.220 254 P C -0.480 176.459 177.300 -0.601 0.000 1.152 254 P CA 1.310 63.844 63.100 -0.942 0.000 0.812 254 P CB 0.579 31.548 31.700 -1.218 0.000 0.792 255 F N -0.509 119.354 119.950 -0.145 0.000 2.546 255 F HA 0.494 5.022 4.527 0.000 0.000 0.320 255 F C 0.847 176.627 175.800 -0.034 0.000 1.076 255 F CA -0.824 57.160 58.000 -0.027 0.000 0.928 255 F CB 1.843 40.857 39.000 0.022 0.000 1.189 255 F HN -0.318 nan 8.300 nan 0.000 0.465 256 E N 0.474 120.771 120.200 0.162 0.000 2.450 256 E HA 0.808 5.158 4.350 0.000 0.000 0.272 256 E C -0.935 175.706 176.600 0.068 0.000 0.967 256 E CA -1.127 55.310 56.400 0.061 0.000 0.818 256 E CB 2.322 32.040 29.700 0.029 0.000 1.401 256 E HN 0.781 nan 8.360 nan 0.000 0.450 257 G N 0.507 109.319 108.800 0.020 0.000 2.433 257 G HA2 0.146 4.106 3.960 0.000 0.000 0.306 257 G HA3 0.146 4.106 3.960 0.000 0.000 0.306 257 G C -0.452 174.445 174.900 -0.005 0.000 1.627 257 G CA -0.596 44.517 45.100 0.021 0.000 0.893 257 G HN 0.263 nan 8.290 nan 0.000 0.648 258 D N -0.090 120.316 120.400 0.009 0.000 2.263 258 D HA -0.006 4.635 4.640 0.000 0.000 0.208 258 D C 1.034 177.332 176.300 -0.002 0.000 0.971 258 D CA 1.851 55.853 54.000 0.004 0.000 0.867 258 D CB 0.222 41.030 40.800 0.014 0.000 0.929 258 D HN 0.689 nan 8.370 nan 0.000 0.492 259 N N -1.948 116.753 118.700 0.001 0.000 2.708 259 N HA 0.140 4.880 4.740 0.000 0.000 0.257 259 N C 0.822 176.286 175.510 -0.076 0.000 1.373 259 N CA -0.750 52.294 53.050 -0.011 0.000 0.843 259 N CB 0.638 39.166 38.487 0.070 0.000 1.503 259 N HN -0.110 nan 8.380 nan 0.000 0.504 260 I N -2.967 117.475 120.570 -0.213 0.000 2.236 260 I HA -0.303 3.867 4.170 0.000 0.000 0.249 260 I C 1.057 176.888 176.117 -0.477 0.000 1.102 260 I CA 1.276 62.281 61.300 -0.492 0.000 1.365 260 I CB -0.509 37.057 38.000 -0.723 0.000 1.051 260 I HN 0.495 nan 8.210 nan 0.000 0.420 261 Y N 1.072 121.284 120.300 -0.145 0.000 2.163 261 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 261 Y C 2.718 178.627 175.900 0.015 0.000 1.136 261 Y CA 1.508 59.584 58.100 -0.041 0.000 1.147 261 Y CB -0.528 37.923 38.460 -0.016 0.000 0.987 261 Y HN 0.051 nan 8.280 nan 0.000 0.509 262 K N 0.400 120.893 120.400 0.154 0.000 2.155 262 K HA -0.131 4.189 4.320 0.000 0.000 0.203 262 K C 2.056 178.717 176.600 0.102 0.000 1.052 262 K CA 0.701 57.056 56.287 0.114 0.000 0.948 262 K CB -0.553 31.997 32.500 0.083 0.000 0.728 262 K HN 0.278 nan 8.250 nan 0.000 0.448 263 L N 0.558 121.809 121.223 0.046 0.000 2.017 263 L HA -0.115 4.225 4.340 0.000 0.000 0.208 263 L C 2.049 179.026 176.870 0.179 0.000 1.073 263 L CA 1.710 56.583 54.840 0.056 0.000 0.745 263 L CB -0.620 41.393 42.059 -0.078 0.000 0.894 263 L HN 0.132 nan 8.230 nan 0.000 0.432 264 F N -0.528 119.395 119.950 -0.046 0.000 2.293 264 F HA -0.175 4.352 4.527 0.000 0.000 0.300 264 F C 2.523 178.300 175.800 -0.040 0.000 1.086 264 F CA 0.774 58.724 58.000 -0.082 0.000 1.375 264 F CB 0.041 38.980 39.000 -0.101 0.000 1.045 264 F HN 0.328 nan 8.300 nan 0.000 0.516 265 E N 0.863 121.187 120.200 0.207 0.000 2.028 265 E HA -0.213 4.138 4.350 0.000 0.000 0.191 265 E C 1.827 178.509 176.600 0.136 0.000 0.988 265 E CA 1.182 57.667 56.400 0.142 0.000 0.799 265 E CB -0.027 29.753 29.700 0.133 0.000 0.755 265 E HN 0.261 nan 8.360 nan 0.000 0.447 266 N N 0.732 119.535 118.700 0.172 0.000 2.149 266 N HA -0.163 4.577 4.740 0.000 0.000 0.188 266 N C 1.977 177.669 175.510 0.304 0.000 1.019 266 N CA 1.102 54.304 53.050 0.254 0.000 0.857 266 N CB -0.257 38.406 38.487 0.295 0.000 0.997 266 N HN 0.296 nan 8.380 nan 0.000 0.426 267 I N 0.446 121.051 120.570 0.058 0.000 2.202 267 I HA -0.134 4.036 4.170 0.000 0.000 0.242 267 I C 2.447 178.441 176.117 -0.205 0.000 1.091 267 I CA 1.087 62.141 61.300 -0.410 0.000 1.368 267 I CB -0.685 37.012 38.000 -0.506 0.000 1.058 267 I HN 0.127 nan 8.210 nan 0.000 0.410 268 G N 0.992 109.733 108.800 -0.098 0.000 2.505 268 G HA2 -0.296 3.665 3.960 0.000 0.000 0.220 268 G HA3 -0.296 3.665 3.960 0.000 0.000 0.220 268 G C 1.745 176.742 174.900 0.162 0.000 1.145 268 G CA 0.944 46.031 45.100 -0.021 0.000 0.761 268 G HN 0.318 nan 8.290 nan 0.000 0.571 269 K N -0.462 120.037 120.400 0.164 0.000 2.057 269 K HA 0.095 4.415 4.320 0.000 0.000 0.206 269 K C 1.992 178.749 176.600 0.262 0.000 1.050 269 K CA 0.771 57.162 56.287 0.173 0.000 0.935 269 K CB -0.227 32.365 32.500 0.153 0.000 0.715 269 K HN 0.439 nan 8.250 nan 0.000 0.439 270 G N 0.572 109.644 108.800 0.452 0.000 2.179 270 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 270 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 270 G C -0.030 175.324 174.900 0.757 0.000 0.977 270 G CA 0.326 45.850 45.100 0.707 0.000 0.641 270 G HN 0.279 nan 8.290 nan 0.000 0.533 271 S N 0.584 116.560 115.700 0.459 0.000 2.505 271 S HA 0.613 5.084 4.470 0.000 0.000 0.276 271 S C -0.187 174.451 174.600 0.064 0.000 1.274 271 S CA 0.387 58.709 58.200 0.204 0.000 1.053 271 S CB 0.406 63.652 63.200 0.077 0.000 0.919 271 S HN 1.061 nan 8.310 nan 0.000 0.490 272 Y N 0.117 120.289 120.300 -0.212 0.000 2.644 272 Y HA 0.858 5.408 4.550 0.000 0.000 0.338 272 Y C -0.641 175.136 175.900 -0.205 0.000 1.119 272 Y CA -1.696 56.136 58.100 -0.446 0.000 1.060 272 Y CB 0.619 38.574 38.460 -0.842 0.000 1.294 272 Y HN 0.581 nan 8.280 nan 0.000 0.472 273 A N 1.830 124.575 122.820 -0.126 0.000 2.354 273 A HA 0.841 5.161 4.320 0.000 0.000 0.321 273 A C -1.334 176.329 177.584 0.132 0.000 1.125 273 A CA -0.995 50.984 52.037 -0.096 0.000 0.799 273 A CB 0.963 19.928 19.000 -0.059 0.000 1.293 273 A HN 0.745 nan 8.150 nan 0.000 0.452 274 I N 1.399 121.994 120.570 0.042 0.000 2.406 274 I HA 0.301 4.471 4.170 0.000 0.000 0.290 274 I C -1.487 174.592 176.117 -0.063 0.000 0.999 274 I CA -1.715 59.605 61.300 0.033 0.000 1.124 274 I CB 2.280 40.277 38.000 -0.004 0.000 1.289 274 I HN 0.548 nan 8.210 nan 0.000 0.441 275 P HA -0.145 nan 4.420 nan 0.000 0.218 275 P C 1.154 178.399 177.300 -0.091 0.000 1.146 275 P CA 1.547 64.581 63.100 -0.109 0.000 0.820 275 P CB 0.235 31.833 31.700 -0.170 0.000 0.778 276 G N -0.237 108.502 108.800 -0.100 0.000 2.253 276 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 276 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 276 G C 0.669 175.534 174.900 -0.059 0.000 0.998 276 G CA 0.504 45.562 45.100 -0.070 0.000 0.621 276 G HN 0.527 nan 8.290 nan 0.000 0.524 277 D N 0.158 120.518 120.400 -0.066 0.000 2.319 277 D HA 0.199 4.839 4.640 0.000 0.000 0.230 277 D C 1.857 178.117 176.300 -0.067 0.000 1.094 277 D CA 0.658 54.626 54.000 -0.054 0.000 0.856 277 D CB -0.665 40.105 40.800 -0.049 0.000 0.915 277 D HN 0.331 nan 8.370 nan 0.000 0.517 278 C N 0.466 119.710 119.300 -0.093 0.000 2.508 278 C HA 0.404 4.864 4.460 0.000 0.000 0.280 278 C C 1.405 176.353 174.990 -0.070 0.000 1.262 278 C CA 1.610 60.554 59.018 -0.123 0.000 1.706 278 C CB -1.182 26.451 27.740 -0.179 0.000 2.078 278 C HN 0.745 nan 8.230 nan 0.000 0.480 279 G N -0.903 107.871 108.800 -0.043 0.000 2.906 279 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 279 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 279 G C -1.964 172.947 174.900 0.017 0.000 1.170 279 G CA -0.294 44.809 45.100 0.006 0.000 0.775 279 G HN 0.098 nan 8.290 nan 0.000 0.630 280 P HA -0.065 nan 4.420 nan 0.000 0.213 280 P C -0.922 176.450 177.300 0.119 0.000 1.170 280 P CA 2.253 65.392 63.100 0.065 0.000 0.902 280 P CB -0.424 31.317 31.700 0.067 0.000 0.789 281 P HA -0.192 nan 4.420 nan 0.000 0.214 281 P C 1.739 179.190 177.300 0.253 0.000 1.169 281 P CA 1.148 64.447 63.100 0.332 0.000 0.908 281 P CB -0.565 31.401 31.700 0.445 0.000 0.791 282 L N -0.193 121.040 121.223 0.017 0.000 2.056 282 L HA -0.128 4.212 4.340 0.000 0.000 0.207 282 L C 2.299 178.953 176.870 -0.360 0.000 1.078 282 L CA 2.417 56.957 54.840 -0.501 0.000 0.749 282 L CB -1.556 40.117 42.059 -0.643 0.000 0.901 282 L HN 0.011 nan 8.230 nan 0.000 0.433 283 S N -1.658 113.934 115.700 -0.179 0.000 2.402 283 S HA -0.228 4.243 4.470 0.000 0.000 0.229 283 S C 1.829 176.386 174.600 -0.071 0.000 1.021 283 S CA 1.168 59.289 58.200 -0.133 0.000 0.974 283 S CB -0.878 62.273 63.200 -0.082 0.000 0.800 283 S HN 0.636 nan 8.310 nan 0.000 0.484 284 D N 1.168 121.575 120.400 0.012 0.000 2.097 284 D HA -0.107 4.533 4.640 0.000 0.000 0.195 284 D C 1.930 178.234 176.300 0.005 0.000 0.989 284 D CA 1.202 55.266 54.000 0.107 0.000 0.827 284 D CB -0.345 40.642 40.800 0.311 0.000 0.966 284 D HN 0.354 nan 8.370 nan 0.000 0.456 285 L N 0.252 121.321 121.223 -0.257 0.000 2.017 285 L HA -0.063 4.277 4.340 0.000 0.000 0.208 285 L C 2.053 178.758 176.870 -0.274 0.000 1.073 285 L CA 1.525 56.103 54.840 -0.436 0.000 0.745 285 L CB -0.604 41.067 42.059 -0.647 0.000 0.894 285 L HN 0.206 nan 8.230 nan 0.000 0.432 286 L N -0.527 120.521 121.223 -0.291 0.000 2.012 286 L HA -0.254 4.086 4.340 0.000 0.000 0.210 286 L C 2.676 179.440 176.870 -0.176 0.000 1.073 286 L CA 1.641 56.341 54.840 -0.233 0.000 0.748 286 L CB -0.741 41.207 42.059 -0.185 0.000 0.891 286 L HN 0.261 nan 8.230 nan 0.000 0.431 287 K N -0.026 120.318 120.400 -0.093 0.000 2.113 287 K HA -0.175 4.146 4.320 0.000 0.000 0.208 287 K C 2.066 178.558 176.600 -0.180 0.000 1.047 287 K CA 1.453 57.732 56.287 -0.013 0.000 0.928 287 K CB -0.434 32.072 32.500 0.010 0.000 0.716 287 K HN 0.461 nan 8.250 nan 0.000 0.446 288 G N 0.571 109.099 108.800 -0.453 0.000 2.403 288 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 288 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 288 G C 1.384 175.786 174.900 -0.830 0.000 1.154 288 G CA 0.333 44.764 45.100 -1.115 0.000 0.784 288 G HN 0.150 nan 8.290 nan 0.000 0.538 289 M N -0.199 119.122 119.600 -0.465 0.000 2.447 289 M HA 0.285 4.765 4.480 0.000 0.000 0.264 289 M C 1.358 177.507 176.300 -0.252 0.000 1.095 289 M CA 0.683 55.858 55.300 -0.208 0.000 1.125 289 M CB 0.191 32.739 32.600 -0.087 0.000 1.389 289 M HN 0.078 nan 8.290 nan 0.000 0.459 290 L N -0.136 120.877 121.223 -0.350 0.000 2.872 290 L HA 0.191 4.531 4.340 0.000 0.000 0.245 290 L C 0.166 177.031 176.870 -0.008 0.000 1.211 290 L CA -0.389 54.108 54.840 -0.570 0.000 1.013 290 L CB -0.038 41.459 42.059 -0.938 0.000 1.326 290 L HN 0.035 nan 8.230 nan 0.000 0.525 291 E N -0.028 120.230 120.200 0.096 0.000 2.452 291 E HA -0.147 4.203 4.350 0.000 0.000 0.261 291 E C 0.521 177.360 176.600 0.399 0.000 0.987 291 E CA 0.418 56.955 56.400 0.228 0.000 0.926 291 E CB 0.760 30.529 29.700 0.115 0.000 0.934 291 E HN 0.163 nan 8.360 nan 0.000 0.452 292 Y N 3.089 123.554 120.300 0.275 0.000 2.114 292 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 292 Y C 0.701 176.654 175.900 0.088 0.000 1.143 292 Y CA 1.537 59.757 58.100 0.200 0.000 1.135 292 Y CB 0.402 38.953 38.460 0.152 0.000 0.980 292 Y HN 0.463 nan 8.280 nan 0.000 0.499 293 E N 0.836 121.163 120.200 0.212 0.000 2.194 293 E HA 0.108 4.458 4.350 0.000 0.000 0.284 293 E C -1.762 174.880 176.600 0.071 0.000 1.035 293 E CA -1.920 54.538 56.400 0.096 0.000 0.836 293 E CB 1.247 31.046 29.700 0.166 0.000 1.070 293 E HN 0.134 nan 8.360 nan 0.000 0.401 294 P HA -0.360 nan 4.420 nan 0.000 0.219 294 P C 0.886 178.244 177.300 0.097 0.000 1.158 294 P CA 2.049 65.183 63.100 0.057 0.000 0.895 294 P CB 0.191 31.908 31.700 0.028 0.000 0.792 295 A N -0.464 122.407 122.820 0.086 0.000 1.892 295 A HA -0.288 4.033 4.320 0.000 0.000 0.218 295 A C 2.134 179.792 177.584 0.123 0.000 1.188 295 A CA 2.410 54.505 52.037 0.097 0.000 0.631 295 A CB -1.214 17.834 19.000 0.081 0.000 0.822 295 A HN 0.198 nan 8.150 nan 0.000 0.447 296 K N -0.877 119.598 120.400 0.126 0.000 2.217 296 K HA -0.030 4.290 4.320 0.000 0.000 0.202 296 K C 1.230 177.922 176.600 0.154 0.000 1.051 296 K CA 0.248 56.619 56.287 0.141 0.000 0.952 296 K CB -0.049 32.527 32.500 0.126 0.000 0.736 296 K HN 0.415 nan 8.250 nan 0.000 0.453 297 R N 1.045 121.629 120.500 0.141 0.000 2.623 297 R HA -0.032 4.308 4.340 0.000 0.000 0.271 297 R C -0.498 175.953 176.300 0.252 0.000 1.043 297 R CA -0.311 55.864 56.100 0.126 0.000 1.083 297 R CB 0.249 30.646 30.300 0.162 0.000 0.974 297 R HN -0.182 nan 8.270 nan 0.000 0.436 298 F N 1.742 121.769 119.950 0.128 0.000 2.595 298 F HA -0.040 4.487 4.527 0.000 0.000 0.359 298 F C 1.228 177.098 175.800 0.117 0.000 1.147 298 F CA -0.152 57.918 58.000 0.116 0.000 1.341 298 F CB 0.422 39.489 39.000 0.111 0.000 1.104 298 F HN 0.556 nan 8.300 nan 0.000 0.603 299 S N 2.632 118.497 115.700 0.275 0.000 2.655 299 S HA 0.381 4.851 4.470 0.000 0.000 0.265 299 S C 1.315 175.976 174.600 0.102 0.000 1.240 299 S CA -0.713 57.587 58.200 0.166 0.000 0.986 299 S CB 0.719 63.979 63.200 0.099 0.000 0.985 299 S HN 0.515 nan 8.310 nan 0.000 0.562 300 I N 0.571 121.168 120.570 0.046 0.000 2.286 300 I HA -0.132 4.038 4.170 0.000 0.000 0.248 300 I C 2.952 178.998 176.117 -0.117 0.000 1.115 300 I CA 1.275 62.551 61.300 -0.040 0.000 1.392 300 I CB -0.318 37.630 38.000 -0.088 0.000 1.065 300 I HN 0.762 nan 8.210 nan 0.000 0.418 301 R N 0.895 121.339 120.500 -0.095 0.000 2.080 301 R HA -0.232 4.109 4.340 0.000 0.000 0.236 301 R C 2.283 178.478 176.300 -0.175 0.000 1.137 301 R CA 1.768 57.793 56.100 -0.126 0.000 0.943 301 R CB -0.210 30.044 30.300 -0.076 0.000 0.846 301 R HN 0.385 nan 8.270 nan 0.000 0.431 302 Q N 0.058 119.741 119.800 -0.194 0.000 2.135 302 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 302 Q C 2.204 177.939 176.000 -0.442 0.000 0.981 302 Q CA 1.904 57.468 55.803 -0.398 0.000 0.856 302 Q CB -0.169 28.209 28.738 -0.601 0.000 0.902 302 Q HN 0.482 nan 8.270 nan 0.000 0.425 303 I N 0.278 120.709 120.570 -0.232 0.000 2.226 303 I HA -0.275 3.895 4.170 0.000 0.000 0.245 303 I C 2.304 178.244 176.117 -0.295 0.000 1.100 303 I CA 1.180 62.453 61.300 -0.046 0.000 1.374 303 I CB -0.261 37.811 38.000 0.120 0.000 1.057 303 I HN 0.126 nan 8.210 nan 0.000 0.413 304 R N 0.397 120.560 120.500 -0.562 0.000 2.189 304 R HA -0.115 4.225 4.340 0.000 0.000 0.223 304 R C 2.005 178.135 176.300 -0.282 0.000 1.092 304 R CA 0.896 56.462 56.100 -0.890 0.000 0.989 304 R CB -0.164 29.792 30.300 -0.572 0.000 0.876 304 R HN 0.534 nan 8.270 nan 0.000 0.457 305 Q N -0.760 118.953 119.800 -0.145 0.000 2.424 305 Q HA 0.009 4.349 4.340 0.000 0.000 0.204 305 Q C 0.335 176.358 176.000 0.039 0.000 0.933 305 Q CA -0.018 55.760 55.803 -0.042 0.000 0.929 305 Q CB 0.282 28.965 28.738 -0.091 0.000 1.037 305 Q HN 0.326 nan 8.270 nan 0.000 0.511 306 H N 0.194 119.285 119.070 0.034 0.000 2.871 306 H HA -0.021 4.535 4.556 0.000 0.000 0.355 306 H C 1.155 176.632 175.328 0.248 0.000 1.092 306 H CA 0.601 56.740 56.048 0.152 0.000 1.420 306 H CB 1.570 31.488 29.762 0.260 0.000 1.400 306 H HN 0.077 nan 8.280 nan 0.000 0.604 307 S N 3.450 119.123 115.700 -0.045 0.000 2.400 307 S HA -0.202 4.268 4.470 0.000 0.000 0.232 307 S C 1.930 176.725 174.600 0.325 0.000 1.025 307 S CA 1.429 59.693 58.200 0.105 0.000 0.993 307 S CB -0.329 62.864 63.200 -0.012 0.000 0.808 307 S HN 0.748 nan 8.310 nan 0.000 0.478 308 W N 0.376 121.963 121.300 0.478 0.000 2.476 308 W HA 0.096 4.757 4.660 0.000 0.000 0.281 308 W C 1.709 178.488 176.519 0.432 0.000 1.230 308 W CA 0.682 58.262 57.345 0.391 0.000 1.287 308 W CB -0.445 29.221 29.460 0.344 0.000 1.108 308 W HN 0.378 nan 8.180 nan 0.000 0.567 309 F N 2.053 122.334 119.950 0.552 0.000 2.128 309 F HA -0.099 4.428 4.527 0.000 0.000 0.295 309 F C 2.595 178.568 175.800 0.288 0.000 1.100 309 F CA 2.450 60.738 58.000 0.481 0.000 1.260 309 F CB -0.526 38.762 39.000 0.479 0.000 1.009 309 F HN -0.164 nan 8.300 nan 0.000 0.476 310 R N 0.810 121.561 120.500 0.418 0.000 2.240 310 R HA 0.013 4.353 4.340 0.000 0.000 0.203 310 R C 0.950 177.229 176.300 -0.035 0.000 1.011 310 R CA 0.124 56.356 56.100 0.220 0.000 1.007 310 R CB -0.645 29.784 30.300 0.214 0.000 0.911 310 R HN 0.160 nan 8.270 nan 0.000 0.468 311 K N 2.740 123.029 120.400 -0.186 0.000 2.414 311 K HA -0.019 4.301 4.320 0.000 0.000 0.272 311 K C -0.636 175.574 176.600 -0.651 0.000 0.993 311 K CA 0.002 56.035 56.287 -0.424 0.000 0.964 311 K CB 0.704 32.872 32.500 -0.553 0.000 0.925 311 K HN -0.072 nan 8.250 nan 0.000 0.487 312 K N 3.034 123.128 120.400 -0.510 0.000 2.227 312 K HA 0.114 4.434 4.320 0.000 0.000 0.280 312 K C -1.170 175.073 176.600 -0.595 0.000 1.041 312 K CA -0.523 55.489 56.287 -0.458 0.000 0.905 312 K CB 0.481 32.842 32.500 -0.232 0.000 1.068 312 K HN 0.603 nan 8.250 nan 0.000 0.470 313 H N 3.910 122.754 119.070 -0.377 0.000 2.517 313 H HA 0.230 4.786 4.556 0.000 0.000 0.317 313 H C -1.970 173.248 175.328 -0.183 0.000 1.080 313 H CA -1.641 54.223 56.048 -0.306 0.000 1.301 313 H CB 0.703 30.227 29.762 -0.395 0.000 1.425 313 H HN 0.488 nan 8.280 nan 0.000 0.471 314 P HA 0.085 nan 4.420 nan 0.000 0.271 314 P C -2.462 174.826 177.300 -0.021 0.000 1.216 314 P CA -1.120 61.959 63.100 -0.035 0.000 0.776 314 P CB 0.670 32.350 31.700 -0.033 0.000 0.881 318 A N 1.544 124.365 122.820 0.001 0.000 2.540 318 A HA 0.617 4.937 4.320 0.000 0.000 0.297 318 A C -2.839 174.747 177.584 0.003 0.000 1.056 318 A CA -0.952 51.084 52.037 -0.001 0.000 0.700 318 A CB 1.398 20.402 19.000 0.006 0.000 1.280 318 A HN 0.276 nan 8.150 nan 0.000 0.398 319 P HA 0.441 nan 4.420 nan 0.000 0.274 319 P C -0.412 176.897 177.300 0.015 0.000 1.256 319 P CA -0.249 62.834 63.100 -0.028 0.000 0.795 319 P CB 0.683 32.339 31.700 -0.073 0.000 1.038 320 V N 2.977 122.909 119.914 0.030 0.000 2.432 320 V HA 0.115 4.235 4.120 0.000 0.000 0.271 320 V C -0.784 175.337 176.094 0.045 0.000 1.046 320 V CA -0.919 61.438 62.300 0.095 0.000 0.945 320 V CB 0.670 32.651 31.823 0.263 0.000 0.992 320 V HN 0.624 nan 8.190 nan 0.000 0.471 321 P HA 0.111 nan 4.420 nan 0.000 0.231 321 P C 0.153 177.466 177.300 0.022 0.000 1.168 321 P CA 0.373 63.494 63.100 0.035 0.000 0.779 321 P CB 0.430 32.162 31.700 0.053 0.000 0.844 322 I N -2.185 118.407 120.570 0.036 0.000 7.371 322 I HA -0.098 4.072 4.170 0.000 0.000 0.126 322 I C -2.545 173.639 176.117 0.111 0.000 1.839 322 I CA -0.963 60.341 61.300 0.007 0.000 2.037 322 I CB -1.553 36.377 38.000 -0.117 0.000 3.641 322 I HN 0.009 nan 8.210 nan 0.000 0.169 323 P HA 0.135 nan 4.420 nan 0.000 0.269 323 P C -1.696 175.897 177.300 0.489 0.000 1.217 323 P CA -0.545 62.730 63.100 0.293 0.000 0.783 323 P CB 0.225 32.109 31.700 0.305 0.000 0.898 324 P HA 0.001 nan 4.420 nan 0.000 0.232 324 P C 0.166 177.442 177.300 -0.039 0.000 1.170 324 P CA 0.541 63.799 63.100 0.264 0.000 0.824 324 P CB 0.140 31.919 31.700 0.132 0.000 0.896 331 R N -0.688 119.976 120.500 0.274 0.000 2.437 331 R HA 0.297 4.637 4.340 0.000 0.000 0.257 331 R C -0.490 176.123 176.300 0.522 0.000 0.927 331 R CA -0.321 55.986 56.100 0.344 0.000 1.078 331 R CB 1.093 31.500 30.300 0.179 0.000 1.161 331 R HN 0.181 nan 8.270 nan 0.000 0.529 337 V N 2.488 122.458 119.914 0.094 0.000 2.764 337 V HA -0.197 3.923 4.120 0.000 0.000 0.261 337 V C 2.470 178.634 176.094 0.116 0.000 1.108 337 V CA 1.646 64.014 62.300 0.113 0.000 1.129 337 V CB -1.598 30.253 31.823 0.046 0.000 0.701 337 V HN 0.422 nan 8.190 nan 0.000 0.495 338 V N 0.828 120.783 119.914 0.068 0.000 2.214 338 V HA -0.202 3.918 4.120 0.000 0.000 0.247 338 V C 0.489 176.581 176.094 -0.002 0.000 1.051 338 V CA 2.806 65.120 62.300 0.023 0.000 1.003 338 V CB -2.168 29.655 31.823 -0.000 0.000 0.635 338 V HN 0.565 nan 8.190 nan 0.000 0.447 339 P HA -0.045 nan 4.420 nan 0.000 0.227 339 P C 1.278 178.486 177.300 -0.154 0.000 1.161 339 P CA 0.976 63.987 63.100 -0.148 0.000 0.788 339 P CB -0.140 31.405 31.700 -0.258 0.000 0.822 340 Y N -0.857 119.440 120.300 -0.005 0.000 2.680 340 Y HA -0.042 4.508 4.550 0.000 0.000 0.303 340 Y C 2.096 177.994 175.900 -0.003 0.000 1.166 340 Y CA 0.409 58.507 58.100 -0.002 0.000 1.344 340 Y CB -0.671 37.788 38.460 -0.000 0.000 1.002 340 Y HN -0.068 nan 8.280 nan 0.000 0.537 341 L N -0.127 121.160 121.223 0.106 0.000 2.209 341 L HA 0.030 4.370 4.340 0.000 0.000 0.207 341 L C 0.826 177.719 176.870 0.038 0.000 1.094 341 L CA 1.124 56.003 54.840 0.065 0.000 0.790 341 L CB -0.610 41.474 42.059 0.042 0.000 0.932 341 L HN 0.206 nan 8.230 nan 0.000 0.447 342 E N 0.000 120.212 120.200 0.019 0.000 2.725 342 E HA 0.000 4.350 4.350 0.000 0.000 0.291 342 E CA 0.000 56.404 56.400 0.006 0.000 0.976 342 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440