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 1u1e_1_C DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.547 174.600 -0.088 0.000 1.055 4 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 4 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 5 D N 1.745 122.084 120.400 -0.102 0.000 2.354 5 D HA 0.148 4.788 4.640 -0.000 0.000 0.209 5 D C 1.011 177.185 176.300 -0.210 0.000 1.015 5 D CA 0.986 54.907 54.000 -0.132 0.000 0.867 5 D CB 0.592 41.331 40.800 -0.102 0.000 0.933 5 D HN 0.514 nan 8.370 nan 0.000 0.520 6 V N -2.874 116.923 119.914 -0.195 0.000 3.019 6 V HA 0.431 4.551 4.120 -0.000 0.000 0.317 6 V C 0.923 176.905 176.094 -0.187 0.000 1.094 6 V CA -0.908 61.247 62.300 -0.241 0.000 1.000 6 V CB 1.321 33.065 31.823 -0.132 0.000 1.060 6 V HN -0.137 nan 8.190 nan 0.000 0.443 7 F N -0.391 119.509 119.950 -0.085 0.000 2.367 7 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 7 F C 1.974 177.508 175.800 -0.444 0.000 1.094 7 F CA 1.730 59.591 58.000 -0.231 0.000 1.409 7 F CB 0.175 39.052 39.000 -0.204 0.000 1.064 7 F HN 0.725 nan 8.300 nan 0.000 0.528 8 H N -1.984 117.117 119.070 0.051 0.000 2.573 8 H HA 0.187 4.743 4.556 -0.000 0.000 0.236 8 H C 1.846 177.128 175.328 -0.077 0.000 0.907 8 H CA 0.200 56.243 56.048 -0.008 0.000 1.058 8 H CB -0.115 29.603 29.762 -0.074 0.000 1.417 8 H HN -0.045 nan 8.280 nan 0.000 0.425 9 L N 0.054 121.251 121.223 -0.044 0.000 2.201 9 L HA 0.101 4.441 4.340 -0.000 0.000 0.212 9 L C 1.122 177.970 176.870 -0.036 0.000 1.105 9 L CA 0.947 55.765 54.840 -0.037 0.000 0.775 9 L CB -0.308 41.706 42.059 -0.077 0.000 0.913 9 L HN 0.584 nan 8.230 nan 0.000 0.440 10 G N 0.958 109.668 108.800 -0.149 0.000 2.225 10 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 10 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 10 G C -0.255 174.600 174.900 -0.075 0.000 1.060 10 G CA 0.002 44.978 45.100 -0.207 0.000 0.833 10 G HN 0.236 nan 8.290 nan 0.000 0.498 11 L N -0.149 121.037 121.223 -0.062 0.000 2.354 11 L HA 0.864 5.204 4.340 -0.000 0.000 0.264 11 L C 0.737 177.576 176.870 -0.051 0.000 1.008 11 L CA -0.663 54.153 54.840 -0.039 0.000 0.819 11 L CB 2.336 44.383 42.059 -0.021 0.000 1.339 11 L HN 0.328 nan 8.230 nan 0.000 0.420 12 T N -3.128 111.401 114.554 -0.042 0.000 2.948 12 T HA 0.347 4.697 4.350 -0.000 0.000 0.285 12 T C 0.632 175.309 174.700 -0.038 0.000 1.019 12 T CA -0.807 61.266 62.100 -0.045 0.000 1.013 12 T CB 2.090 70.935 68.868 -0.039 0.000 1.117 12 T HN 0.532 nan 8.240 nan 0.000 0.533 13 K N 0.350 120.727 120.400 -0.039 0.000 2.152 13 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 13 K C 2.167 178.751 176.600 -0.028 0.000 1.048 13 K CA 1.296 57.563 56.287 -0.033 0.000 0.933 13 K CB -0.226 32.254 32.500 -0.033 0.000 0.721 13 K HN 0.643 nan 8.250 nan 0.000 0.447 14 N N 0.266 118.950 118.700 -0.027 0.000 2.270 14 N HA -0.136 4.604 4.740 -0.000 0.000 0.181 14 N C 0.713 176.208 175.510 -0.024 0.000 1.016 14 N CA 1.024 54.060 53.050 -0.024 0.000 0.870 14 N CB 0.054 38.527 38.487 -0.023 0.000 0.979 14 N HN 0.217 nan 8.380 nan 0.000 0.431 15 D N 0.776 121.160 120.400 -0.026 0.000 2.178 15 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 15 D C 1.855 178.142 176.300 -0.022 0.000 0.980 15 D CA 0.576 54.560 54.000 -0.026 0.000 0.842 15 D CB 0.027 40.811 40.800 -0.027 0.000 0.948 15 D HN 0.248 nan 8.370 nan 0.000 0.472 16 L N 0.163 121.373 121.223 -0.021 0.000 2.240 16 L HA -0.004 4.336 4.340 -0.000 0.000 0.211 16 L C 0.889 177.747 176.870 -0.019 0.000 1.106 16 L CA 0.714 55.542 54.840 -0.019 0.000 0.793 16 L CB -0.283 41.762 42.059 -0.024 0.000 0.927 16 L HN 0.007 nan 8.230 nan 0.000 0.446 17 Q N -0.470 119.318 119.800 -0.020 0.000 2.468 17 Q HA -0.256 4.084 4.340 -0.000 0.000 0.289 17 Q C 0.947 176.935 176.000 -0.020 0.000 1.299 17 Q CA 0.337 56.129 55.803 -0.019 0.000 0.838 17 Q CB -1.892 26.837 28.738 -0.016 0.000 1.195 17 Q HN 0.651 nan 8.270 nan 0.000 0.456 18 G N -2.062 106.724 108.800 -0.023 0.000 2.136 18 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 18 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 18 G C 0.201 175.082 174.900 -0.032 0.000 0.989 18 G CA 0.203 45.288 45.100 -0.025 0.000 0.682 18 G HN 1.073 nan 8.290 nan 0.000 0.522 19 A N 0.058 122.856 122.820 -0.036 0.000 2.477 19 A HA 0.666 4.986 4.320 -0.000 0.000 0.246 19 A C 1.481 179.023 177.584 -0.070 0.000 1.078 19 A CA 1.540 53.547 52.037 -0.049 0.000 0.770 19 A CB 0.337 19.310 19.000 -0.045 0.000 1.011 19 A HN 1.528 nan 8.150 nan 0.000 0.494 20 T N 0.295 114.798 114.554 -0.085 0.000 2.959 20 T HA 0.344 4.694 4.350 -0.000 0.000 0.254 20 T C 0.232 174.826 174.700 -0.177 0.000 1.003 20 T CA 0.063 62.096 62.100 -0.112 0.000 0.950 20 T CB -0.287 68.534 68.868 -0.077 0.000 1.090 20 T HN 0.405 nan 8.240 nan 0.000 0.503 21 L N 1.741 122.868 121.223 -0.160 0.000 2.329 21 L HA 0.830 5.170 4.340 -0.000 0.000 0.279 21 L C -1.148 175.602 176.870 -0.200 0.000 1.014 21 L CA -0.843 53.881 54.840 -0.194 0.000 0.814 21 L CB 1.787 43.777 42.059 -0.115 0.000 1.257 21 L HN 0.278 nan 8.230 nan 0.000 0.424 22 A N 5.450 128.108 122.820 -0.270 0.000 2.398 22 A HA 0.697 5.017 4.320 -0.000 0.000 0.301 22 A C -1.077 176.477 177.584 -0.050 0.000 1.041 22 A CA -0.499 51.442 52.037 -0.159 0.000 0.711 22 A CB 1.034 19.915 19.000 -0.199 0.000 1.240 22 A HN 0.620 nan 8.150 nan 0.000 0.420 23 I N 2.399 122.974 120.570 0.009 0.000 2.342 23 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 23 I C -0.123 176.044 176.117 0.084 0.000 1.010 23 I CA -0.596 60.729 61.300 0.042 0.000 1.308 23 I CB 1.707 39.720 38.000 0.022 0.000 1.400 23 I HN 0.424 nan 8.210 nan 0.000 0.488 24 V N 5.513 125.493 119.914 0.110 0.000 2.289 24 V HA 0.497 4.617 4.120 -0.000 0.000 0.272 24 V C -2.524 173.622 176.094 0.088 0.000 1.026 24 V CA -1.915 60.463 62.300 0.129 0.000 0.807 24 V CB 0.299 32.236 31.823 0.190 0.000 1.044 24 V HN 0.467 nan 8.190 nan 0.000 0.443 25 P HA 0.326 nan 4.420 nan 0.000 0.276 25 P C 0.946 178.275 177.300 0.048 0.000 1.252 25 P CA 0.190 63.318 63.100 0.045 0.000 0.802 25 P CB 1.949 33.665 31.700 0.026 0.000 1.035 26 G N 0.178 108.995 108.800 0.029 0.000 2.408 26 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.213 26 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.213 26 G C 0.304 175.205 174.900 0.001 0.000 1.177 26 G CA 0.402 45.513 45.100 0.018 0.000 0.802 26 G HN 0.493 nan 8.290 nan 0.000 0.533 27 D N 1.038 121.435 120.400 -0.004 0.000 2.343 27 D HA 0.184 4.824 4.640 -0.000 0.000 0.255 27 D C -1.063 175.232 176.300 -0.009 0.000 1.187 27 D CA -2.263 51.727 54.000 -0.017 0.000 0.875 27 D CB 1.915 42.702 40.800 -0.022 0.000 1.136 27 D HN 0.056 nan 8.370 nan 0.000 0.469 28 P HA -0.077 nan 4.420 nan 0.000 0.225 28 P C 0.266 177.568 177.300 0.003 0.000 1.148 28 P CA 0.726 63.834 63.100 0.013 0.000 0.779 28 P CB 0.476 32.178 31.700 0.003 0.000 0.780 29 D N -0.709 119.680 120.400 -0.019 0.000 2.349 29 D HA -0.007 4.633 4.640 -0.000 0.000 0.224 29 D C 1.882 178.144 176.300 -0.064 0.000 1.029 29 D CA 0.276 54.255 54.000 -0.035 0.000 0.879 29 D CB 0.113 40.895 40.800 -0.031 0.000 0.906 29 D HN 0.244 nan 8.370 nan 0.000 0.528 30 R N 0.569 121.034 120.500 -0.058 0.000 2.265 30 R HA 0.034 4.374 4.340 -0.000 0.000 0.194 30 R C 1.977 178.209 176.300 -0.113 0.000 0.931 30 R CA 0.105 56.162 56.100 -0.073 0.000 1.032 30 R CB 0.403 30.679 30.300 -0.040 0.000 0.980 30 R HN -0.060 nan 8.270 nan 0.000 0.497 31 V N 1.051 120.897 119.914 -0.114 0.000 2.287 31 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 31 V C 2.258 178.085 176.094 -0.445 0.000 1.053 31 V CA 1.920 64.125 62.300 -0.158 0.000 1.027 31 V CB -0.469 31.341 31.823 -0.020 0.000 0.646 31 V HN 0.388 nan 8.190 nan 0.000 0.447 32 E N 0.202 120.031 120.200 -0.617 0.000 2.150 32 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 32 E C 2.286 178.564 176.600 -0.537 0.000 0.985 32 E CA 1.095 56.930 56.400 -0.941 0.000 0.814 32 E CB 0.024 29.312 29.700 -0.687 0.000 0.752 32 E HN 0.588 nan 8.360 nan 0.000 0.466 33 K N 0.066 120.279 120.400 -0.311 0.000 2.057 33 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 33 K C 2.238 178.742 176.600 -0.161 0.000 1.050 33 K CA 1.066 57.237 56.287 -0.193 0.000 0.935 33 K CB -0.040 32.385 32.500 -0.124 0.000 0.715 33 K HN 0.160 nan 8.250 nan 0.000 0.439 34 I N 0.798 121.275 120.570 -0.154 0.000 2.286 34 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 34 I C 2.371 178.429 176.117 -0.098 0.000 1.104 34 I CA 0.941 62.181 61.300 -0.100 0.000 1.397 34 I CB -0.221 37.740 38.000 -0.066 0.000 1.072 34 I HN 0.083 nan 8.210 nan 0.000 0.417 35 A N 0.547 123.275 122.820 -0.152 0.000 2.066 35 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 35 A C 2.445 179.986 177.584 -0.071 0.000 1.157 35 A CA 1.372 53.360 52.037 -0.081 0.000 0.670 35 A CB -0.604 18.366 19.000 -0.049 0.000 0.804 35 A HN 0.401 nan 8.150 nan 0.000 0.453 36 A N -0.691 122.041 122.820 -0.146 0.000 2.066 36 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 36 A C 1.895 179.451 177.584 -0.047 0.000 1.157 36 A CA 1.048 53.029 52.037 -0.092 0.000 0.670 36 A CB -0.379 18.544 19.000 -0.128 0.000 0.804 36 A HN 0.425 nan 8.150 nan 0.000 0.453 37 L N -0.971 120.222 121.223 -0.050 0.000 2.492 37 L HA 0.136 4.476 4.340 -0.000 0.000 0.223 37 L C 1.102 177.961 176.870 -0.019 0.000 1.132 37 L CA 0.333 55.152 54.840 -0.034 0.000 0.850 37 L CB -0.119 41.916 42.059 -0.041 0.000 0.966 37 L HN 0.384 nan 8.230 nan 0.000 0.454 38 M N -1.386 118.209 119.600 -0.009 0.000 2.613 38 M HA 0.212 4.692 4.480 -0.000 0.000 0.301 38 M C -0.423 175.889 176.300 0.019 0.000 1.205 38 M CA -0.679 54.625 55.300 0.005 0.000 0.950 38 M CB 1.056 33.663 32.600 0.012 0.000 1.585 38 M HN -0.139 nan 8.290 nan 0.000 0.490 39 D N 2.031 122.444 120.400 0.020 0.000 2.350 39 D HA 0.098 4.738 4.640 -0.000 0.000 0.249 39 D C -0.525 175.800 176.300 0.042 0.000 1.119 39 D CA 0.285 54.300 54.000 0.025 0.000 0.886 39 D CB 0.665 41.474 40.800 0.016 0.000 1.195 39 D HN 0.440 nan 8.370 nan 0.000 0.437 40 K N 0.984 121.413 120.400 0.049 0.000 5.349 40 K HA -0.130 4.190 4.320 -0.000 0.000 0.360 40 K C -2.556 174.104 176.600 0.101 0.000 0.960 40 K CA -0.044 56.280 56.287 0.062 0.000 1.134 40 K CB -0.729 31.795 32.500 0.040 0.000 1.782 40 K HN 0.324 nan 8.250 nan 0.000 0.408 41 P HA 0.295 nan 4.420 nan 0.000 0.292 41 P C -0.651 176.824 177.300 0.292 0.000 1.287 41 P CA -0.444 62.844 63.100 0.313 0.000 0.800 41 P CB 1.483 33.406 31.700 0.372 0.000 0.945 42 V N 3.941 123.945 119.914 0.150 0.000 2.577 42 V HA 0.290 4.410 4.120 -0.000 0.000 0.303 42 V C 0.308 175.978 176.094 -0.707 0.000 1.042 42 V CA -0.840 61.326 62.300 -0.223 0.000 0.872 42 V CB 2.147 33.897 31.823 -0.122 0.000 0.998 42 V HN 0.470 nan 8.190 nan 0.000 0.423 43 K N 3.731 123.343 120.400 -1.314 0.000 2.349 43 K HA 0.391 4.711 4.320 -0.000 0.000 0.288 43 K C 0.161 176.385 176.600 -0.626 0.000 1.058 43 K CA -0.156 55.226 56.287 -1.508 0.000 0.953 43 K CB 0.821 32.556 32.500 -1.275 0.000 0.997 43 K HN 0.618 nan 8.250 nan 0.000 0.477 44 L N 2.754 123.718 121.223 -0.430 0.000 2.276 44 L HA 0.266 4.606 4.340 -0.000 0.000 0.194 44 L C 0.457 177.271 176.870 -0.094 0.000 1.099 44 L CA 0.300 55.028 54.840 -0.186 0.000 0.800 44 L CB 0.210 42.213 42.059 -0.094 0.000 0.994 44 L HN 0.690 nan 8.230 nan 0.000 0.475 45 A N -1.283 121.520 122.820 -0.028 0.000 2.594 45 A HA 0.637 4.957 4.320 -0.000 0.000 0.295 45 A C -1.134 176.536 177.584 0.143 0.000 1.071 45 A CA -0.279 51.813 52.037 0.092 0.000 0.685 45 A CB 1.822 20.925 19.000 0.172 0.000 1.285 45 A HN -0.099 nan 8.150 nan 0.000 0.405 46 S N 0.419 116.203 115.700 0.140 0.000 2.789 46 S HA 0.648 5.118 4.470 -0.000 0.000 0.286 46 S C -1.629 172.968 174.600 -0.004 0.000 1.153 46 S CA -0.266 58.002 58.200 0.114 0.000 1.084 46 S CB 0.109 63.342 63.200 0.055 0.000 1.036 46 S HN 0.731 nan 8.310 nan 0.000 0.484 47 H N 2.642 121.807 119.070 0.158 0.000 2.782 47 H HA 0.615 5.171 4.556 -0.000 0.000 0.347 47 H C 0.569 176.018 175.328 0.201 0.000 1.038 47 H CA -0.425 55.725 56.048 0.171 0.000 1.255 47 H CB 1.232 31.110 29.762 0.193 0.000 1.623 47 H HN 0.747 nan 8.280 nan 0.000 0.525 48 R N 0.785 121.398 120.500 0.190 0.000 3.950 48 R HA -0.248 4.092 4.340 -0.000 0.000 0.351 48 R C 0.849 177.109 176.300 -0.068 0.000 0.245 48 R CA 2.044 58.188 56.100 0.073 0.000 1.155 48 R CB -0.761 29.619 30.300 0.133 0.000 0.980 48 R HN 0.821 nan 8.270 nan 0.000 0.569 49 E N 1.661 121.669 120.200 -0.319 0.000 2.501 49 E HA 0.096 4.446 4.350 -0.000 0.000 0.201 49 E C -0.265 176.091 176.600 -0.407 0.000 1.016 49 E CA 0.223 56.383 56.400 -0.400 0.000 0.920 49 E CB 0.353 29.755 29.700 -0.496 0.000 1.023 49 E HN 0.335 nan 8.360 nan 0.000 0.474 50 F N 1.911 121.923 119.950 0.103 0.000 2.334 50 F HA 0.339 4.866 4.527 -0.000 0.000 0.367 50 F C 0.112 175.995 175.800 0.137 0.000 1.115 50 F CA -0.652 57.418 58.000 0.117 0.000 1.116 50 F CB 1.615 40.693 39.000 0.131 0.000 1.230 50 F HN -0.303 nan 8.300 nan 0.000 0.484 51 T N 1.868 116.588 114.554 0.277 0.000 2.779 51 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 51 T C -0.182 174.697 174.700 0.298 0.000 0.987 51 T CA -0.691 61.568 62.100 0.265 0.000 0.966 51 T CB 1.374 70.385 68.868 0.239 0.000 0.933 51 T HN 0.403 nan 8.240 nan 0.000 0.442 52 T N 3.026 117.745 114.554 0.275 0.000 2.824 52 T HA 0.508 4.858 4.350 -0.000 0.000 0.282 52 T C -1.173 173.669 174.700 0.237 0.000 0.993 52 T CA -0.649 61.597 62.100 0.243 0.000 0.967 52 T CB 0.830 69.787 68.868 0.148 0.000 0.960 52 T HN 0.492 nan 8.240 nan 0.000 0.441 53 W N 1.898 123.226 121.300 0.046 0.000 2.785 53 W HA 0.591 5.251 4.660 -0.000 0.000 0.333 53 W C 0.114 176.645 176.519 0.019 0.000 1.062 53 W CA -1.018 56.345 57.345 0.030 0.000 1.233 53 W CB 1.418 30.894 29.460 0.026 0.000 1.413 53 W HN 0.385 nan 8.180 nan 0.000 0.489 54 R N 2.296 122.893 120.500 0.162 0.000 2.346 54 R HA 0.829 5.169 4.340 -0.000 0.000 0.311 54 R C -0.552 175.830 176.300 0.137 0.000 0.983 54 R CA -0.228 55.934 56.100 0.104 0.000 0.880 54 R CB 0.951 31.265 30.300 0.025 0.000 1.100 54 R HN 0.616 nan 8.270 nan 0.000 0.453 55 A N 3.139 126.022 122.820 0.106 0.000 2.530 55 A HA 0.483 4.803 4.320 -0.000 0.000 0.288 55 A C -1.423 176.189 177.584 0.047 0.000 1.172 55 A CA -0.699 51.393 52.037 0.091 0.000 0.733 55 A CB 1.812 20.870 19.000 0.096 0.000 1.320 55 A HN 0.738 nan 8.150 nan 0.000 0.419 56 E N -0.240 119.982 120.200 0.036 0.000 2.199 56 E HA 0.536 4.886 4.350 -0.000 0.000 0.265 56 E C -2.136 174.470 176.600 0.011 0.000 0.882 56 E CA -0.566 55.845 56.400 0.018 0.000 0.759 56 E CB 1.763 31.472 29.700 0.015 0.000 1.148 56 E HN 0.456 nan 8.360 nan 0.000 0.412 57 L N 4.847 126.071 121.223 0.002 0.000 2.342 57 L HA 0.327 4.667 4.340 -0.000 0.000 0.276 57 L C -0.860 176.005 176.870 -0.008 0.000 0.997 57 L CA 0.016 54.853 54.840 -0.004 0.000 0.838 57 L CB 1.150 43.204 42.059 -0.009 0.000 1.224 57 L HN 0.645 nan 8.230 nan 0.000 0.416 58 D N 4.492 124.887 120.400 -0.007 0.000 2.772 58 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 58 D C 0.966 177.262 176.300 -0.007 0.000 1.143 58 D CA 1.347 55.342 54.000 -0.008 0.000 0.700 58 D CB -0.821 39.972 40.800 -0.012 0.000 1.076 58 D HN 1.225 nan 8.370 nan 0.000 0.430 59 G N 0.026 108.823 108.800 -0.005 0.000 2.147 59 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.244 59 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.244 59 G C 0.153 175.049 174.900 -0.006 0.000 1.005 59 G CA 0.795 45.892 45.100 -0.004 0.000 0.713 59 G HN 0.492 nan 8.290 nan 0.000 0.515 60 K N 0.555 120.951 120.400 -0.007 0.000 2.482 60 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 60 K C -2.617 173.977 176.600 -0.009 0.000 0.936 60 K CA -2.312 53.968 56.287 -0.011 0.000 0.791 60 K CB 2.814 35.304 32.500 -0.016 0.000 1.213 60 K HN -0.045 nan 8.250 nan 0.000 0.428 61 P HA 0.035 nan 4.420 nan 0.000 0.267 61 P C -0.824 176.468 177.300 -0.013 0.000 1.209 61 P CA -0.220 62.876 63.100 -0.006 0.000 0.763 61 P CB 0.811 32.505 31.700 -0.010 0.000 0.816 62 V N 5.373 125.286 119.914 -0.002 0.000 2.656 62 V HA 0.367 4.487 4.120 -0.000 0.000 0.307 62 V C 0.343 176.445 176.094 0.014 0.000 1.051 62 V CA -0.815 61.480 62.300 -0.008 0.000 0.893 62 V CB 2.396 34.214 31.823 -0.008 0.000 0.999 62 V HN 0.404 nan 8.190 nan 0.000 0.426 63 I N 4.252 124.823 120.570 0.002 0.000 2.392 63 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 63 I C -0.264 175.886 176.117 0.055 0.000 0.985 63 I CA -0.427 60.893 61.300 0.034 0.000 1.221 63 I CB 1.920 39.927 38.000 0.010 0.000 1.366 63 I HN 0.293 nan 8.210 nan 0.000 0.467 64 V N 5.683 125.662 119.914 0.109 0.000 2.409 64 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 64 V C -0.302 175.888 176.094 0.159 0.000 1.020 64 V CA -0.510 61.860 62.300 0.115 0.000 0.848 64 V CB 1.937 33.820 31.823 0.099 0.000 0.990 64 V HN 0.889 nan 8.190 nan 0.000 0.430 65 C N 5.045 124.435 119.300 0.149 0.000 2.551 65 C HA 0.683 5.143 4.460 -0.000 0.000 0.332 65 C C 0.501 175.604 174.990 0.188 0.000 1.139 65 C CA -0.428 58.701 59.018 0.185 0.000 1.328 65 C CB 1.088 28.935 27.740 0.178 0.000 1.903 65 C HN 1.035 nan 8.230 nan 0.000 0.459 66 S N 3.493 119.316 115.700 0.204 0.000 2.548 66 S HA 0.310 4.780 4.470 -0.000 0.000 0.277 66 S C 0.982 175.732 174.600 0.250 0.000 1.315 66 S CA 0.383 58.685 58.200 0.169 0.000 1.050 66 S CB 1.292 64.558 63.200 0.111 0.000 0.918 66 S HN 1.025 nan 8.310 nan 0.000 0.497 67 T N -0.050 114.609 114.554 0.176 0.000 3.044 67 T HA 0.502 4.852 4.350 -0.000 0.000 0.255 67 T C 1.226 175.977 174.700 0.085 0.000 1.073 67 T CA 0.305 62.532 62.100 0.212 0.000 1.125 67 T CB -0.958 67.987 68.868 0.128 0.000 0.908 67 T HN 1.923 nan 8.240 nan 0.000 0.480 68 G N 1.394 110.188 108.800 -0.010 0.000 2.760 68 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.246 68 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.246 68 G C -0.647 174.233 174.900 -0.034 0.000 1.359 68 G CA -0.569 44.483 45.100 -0.080 0.000 0.861 68 G HN 0.642 nan 8.290 nan 0.000 0.541 69 I N 2.171 122.713 120.570 -0.046 0.000 2.416 69 I HA 0.511 4.681 4.170 -0.000 0.000 0.288 69 I C 1.165 177.275 176.117 -0.012 0.000 1.051 69 I CA 1.162 62.448 61.300 -0.023 0.000 1.375 69 I CB 0.536 38.515 38.000 -0.034 0.000 1.407 69 I HN 2.046 nan 8.210 nan 0.000 0.516 70 G N 4.000 112.803 108.800 0.004 0.000 2.662 70 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 70 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 70 G C 0.532 175.437 174.900 0.009 0.000 1.271 70 G CA -0.458 44.646 45.100 0.007 0.000 0.816 70 G HN 0.915 nan 8.290 nan 0.000 0.608 71 G N 0.200 109.004 108.800 0.006 0.000 2.421 71 G HA2 0.098 4.058 3.960 -0.000 0.000 0.216 71 G HA3 0.098 4.058 3.960 -0.000 0.000 0.216 71 G C 0.159 175.065 174.900 0.011 0.000 1.171 71 G CA 2.062 47.165 45.100 0.005 0.000 0.775 71 G HN 0.696 nan 8.290 nan 0.000 0.543 72 P HA -0.152 nan 4.420 nan 0.000 0.215 72 P C 2.397 179.724 177.300 0.045 0.000 1.163 72 P CA 2.504 65.604 63.100 -0.001 0.000 0.894 72 P CB -0.227 31.465 31.700 -0.012 0.000 0.791 73 S N -2.528 113.217 115.700 0.075 0.000 2.436 73 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 73 S C 1.866 176.610 174.600 0.240 0.000 1.014 73 S CA 1.374 59.698 58.200 0.206 0.000 0.950 73 S CB -1.760 61.511 63.200 0.119 0.000 0.784 73 S HN 0.093 nan 8.310 nan 0.000 0.504 74 T N 3.132 117.754 114.554 0.113 0.000 2.788 74 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 74 T C 2.325 177.017 174.700 -0.013 0.000 1.044 74 T CA 1.698 63.831 62.100 0.055 0.000 1.139 74 T CB -0.615 68.256 68.868 0.006 0.000 0.867 74 T HN 0.772 nan 8.240 nan 0.000 0.454 75 S N 1.282 116.989 115.700 0.011 0.000 2.383 75 S HA -0.017 4.453 4.470 -0.000 0.000 0.227 75 S C 2.076 176.687 174.600 0.018 0.000 1.026 75 S CA 0.687 58.904 58.200 0.030 0.000 0.981 75 S CB -0.722 62.597 63.200 0.198 0.000 0.818 75 S HN 0.482 nan 8.310 nan 0.000 0.472 76 I N 2.268 122.834 120.570 -0.006 0.000 2.202 76 I HA -0.112 4.058 4.170 -0.000 0.000 0.242 76 I C 3.111 179.108 176.117 -0.200 0.000 1.091 76 I CA 1.159 62.388 61.300 -0.118 0.000 1.368 76 I CB -0.668 37.191 38.000 -0.235 0.000 1.058 76 I HN 0.434 nan 8.210 nan 0.000 0.410 77 A N 0.359 123.069 122.820 -0.183 0.000 1.858 77 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 77 A C 2.418 179.956 177.584 -0.078 0.000 1.190 77 A CA 1.930 53.864 52.037 -0.172 0.000 0.617 77 A CB -1.032 18.004 19.000 0.060 0.000 0.827 77 A HN 0.232 nan 8.150 nan 0.000 0.443 78 V N 0.255 120.080 119.914 -0.147 0.000 2.295 78 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 78 V C 2.634 178.622 176.094 -0.177 0.000 1.049 78 V CA 2.455 64.543 62.300 -0.352 0.000 1.024 78 V CB -0.788 30.620 31.823 -0.693 0.000 0.648 78 V HN 0.781 nan 8.190 nan 0.000 0.447 79 E N 0.952 121.083 120.200 -0.115 0.000 2.051 79 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 79 E C 2.074 178.682 176.600 0.013 0.000 0.991 79 E CA 1.979 58.367 56.400 -0.021 0.000 0.799 79 E CB -0.316 29.413 29.700 0.048 0.000 0.748 79 E HN 0.660 nan 8.360 nan 0.000 0.449 80 E N -0.424 119.769 120.200 -0.012 0.000 2.208 80 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 80 E C 2.130 178.735 176.600 0.009 0.000 0.988 80 E CA 0.674 57.062 56.400 -0.020 0.000 0.828 80 E CB -0.032 29.632 29.700 -0.059 0.000 0.763 80 E HN 0.301 nan 8.360 nan 0.000 0.478 81 L N 0.268 121.533 121.223 0.069 0.000 2.156 81 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 81 L C 2.440 179.404 176.870 0.156 0.000 1.095 81 L CA 0.796 55.716 54.840 0.134 0.000 0.770 81 L CB -0.217 42.008 42.059 0.277 0.000 0.914 81 L HN 0.129 nan 8.230 nan 0.000 0.439 82 A N -0.730 122.222 122.820 0.221 0.000 1.930 82 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 82 A C 2.187 179.815 177.584 0.073 0.000 1.175 82 A CA 1.312 53.458 52.037 0.181 0.000 0.627 82 A CB -0.387 18.717 19.000 0.174 0.000 0.815 82 A HN 0.448 nan 8.150 nan 0.000 0.443 83 Q N -0.727 119.097 119.800 0.040 0.000 2.226 83 Q HA -0.046 4.294 4.340 -0.000 0.000 0.204 83 Q C 1.570 177.563 176.000 -0.011 0.000 0.975 83 Q CA 1.132 56.936 55.803 0.002 0.000 0.866 83 Q CB -0.211 28.510 28.738 -0.029 0.000 0.915 83 Q HN 0.686 nan 8.270 nan 0.000 0.440 84 L N -1.727 119.493 121.223 -0.005 0.000 2.567 84 L HA 0.170 4.510 4.340 -0.000 0.000 0.225 84 L C 1.162 178.021 176.870 -0.018 0.000 1.119 84 L CA 0.510 55.339 54.840 -0.018 0.000 0.871 84 L CB 0.484 42.531 42.059 -0.020 0.000 1.036 84 L HN 0.359 nan 8.230 nan 0.000 0.459 85 G N -0.405 108.389 108.800 -0.009 0.000 2.227 85 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.168 85 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.168 85 G C 0.159 175.030 174.900 -0.048 0.000 1.006 85 G CA -0.760 44.327 45.100 -0.022 0.000 0.684 85 G HN 0.032 nan 8.290 nan 0.000 0.489 86 I N 1.491 122.020 120.570 -0.068 0.000 2.471 86 I HA 0.320 4.490 4.170 -0.000 0.000 0.286 86 I C 1.259 177.262 176.117 -0.191 0.000 1.079 86 I CA 0.102 61.272 61.300 -0.217 0.000 1.398 86 I CB 1.036 38.797 38.000 -0.398 0.000 1.403 86 I HN 0.081 nan 8.210 nan 0.000 0.530 87 R N 3.141 123.513 120.500 -0.214 0.000 2.394 87 R HA 0.191 4.531 4.340 -0.000 0.000 0.220 87 R C -0.113 176.130 176.300 -0.094 0.000 0.887 87 R CA 0.268 56.322 56.100 -0.077 0.000 1.034 87 R CB 0.536 30.814 30.300 -0.036 0.000 1.179 87 R HN 0.516 nan 8.270 nan 0.000 0.561 88 T N 1.175 115.556 114.554 -0.288 0.000 2.841 88 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 88 T C -0.986 173.468 174.700 -0.410 0.000 0.991 88 T CA -0.307 61.678 62.100 -0.193 0.000 0.966 88 T CB 1.306 70.105 68.868 -0.115 0.000 0.962 88 T HN -0.162 nan 8.240 nan 0.000 0.438 89 F N 2.541 122.485 119.950 -0.010 0.000 2.477 89 F HA 0.580 5.107 4.527 -0.000 0.000 0.335 89 F C -0.315 175.480 175.800 -0.008 0.000 1.130 89 F CA -1.017 56.978 58.000 -0.009 0.000 0.948 89 F CB 1.364 40.354 39.000 -0.016 0.000 1.154 89 F HN 0.221 nan 8.300 nan 0.000 0.439 90 L N 4.333 125.638 121.223 0.136 0.000 2.319 90 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 90 L C -0.108 176.813 176.870 0.085 0.000 1.005 90 L CA -0.637 54.252 54.840 0.081 0.000 0.828 90 L CB 1.775 43.852 42.059 0.030 0.000 1.227 90 L HN 0.566 nan 8.230 nan 0.000 0.415 91 R N 3.303 123.846 120.500 0.072 0.000 2.254 91 R HA 0.529 4.869 4.340 -0.000 0.000 0.318 91 R C -0.955 175.368 176.300 0.038 0.000 1.031 91 R CA -0.595 55.540 56.100 0.058 0.000 0.905 91 R CB 1.297 31.625 30.300 0.046 0.000 1.050 91 R HN 0.568 nan 8.270 nan 0.000 0.456 92 I N 3.662 124.253 120.570 0.035 0.000 2.389 92 I HA 0.586 4.756 4.170 -0.000 0.000 0.288 92 I C -0.635 175.496 176.117 0.024 0.000 0.999 92 I CA 0.041 61.355 61.300 0.024 0.000 1.129 92 I CB 1.686 39.696 38.000 0.016 0.000 1.288 92 I HN 0.698 nan 8.210 nan 0.000 0.444 93 G N 3.952 112.767 108.800 0.023 0.000 2.866 93 G HA2 0.647 4.607 3.960 -0.000 0.000 0.289 93 G HA3 0.647 4.607 3.960 -0.000 0.000 0.289 93 G C -1.037 173.879 174.900 0.027 0.000 1.396 93 G CA -0.357 44.758 45.100 0.025 0.000 0.848 93 G HN 0.611 nan 8.290 nan 0.000 0.515 94 T N -2.637 111.936 114.554 0.032 0.000 2.943 94 T HA 0.742 5.092 4.350 -0.000 0.000 0.284 94 T C -0.234 174.493 174.700 0.045 0.000 1.015 94 T CA -0.594 61.529 62.100 0.038 0.000 1.042 94 T CB 2.010 70.903 68.868 0.041 0.000 1.055 94 T HN 0.806 nan 8.240 nan 0.000 0.500 95 T N -0.550 114.030 114.554 0.042 0.000 2.868 95 T HA 0.650 5.000 4.350 -0.000 0.000 0.306 95 T C -0.597 174.124 174.700 0.035 0.000 1.224 95 T CA -0.508 61.616 62.100 0.040 0.000 1.012 95 T CB 1.363 70.245 68.868 0.023 0.000 1.221 95 T HN 1.125 nan 8.240 nan 0.000 0.499 96 G N 1.701 110.524 108.800 0.038 0.000 2.415 96 G HA2 0.640 4.600 3.960 -0.000 0.000 0.317 96 G HA3 0.640 4.600 3.960 -0.000 0.000 0.317 96 G C -0.012 174.900 174.900 0.020 0.000 1.152 96 G CA -0.242 44.877 45.100 0.032 0.000 0.956 96 G HN 0.967 nan 8.290 nan 0.000 0.458 97 A N 2.264 125.073 122.820 -0.017 0.000 2.371 97 A HA 0.547 4.867 4.320 -0.000 0.000 0.257 97 A C 1.095 178.644 177.584 -0.058 0.000 1.089 97 A CA -0.412 51.584 52.037 -0.068 0.000 0.794 97 A CB 0.239 19.177 19.000 -0.103 0.000 1.029 97 A HN 1.225 nan 8.150 nan 0.000 0.488 98 I N -2.000 118.511 120.570 -0.099 0.000 4.154 98 I HA 0.231 4.401 4.170 -0.000 0.000 0.334 98 I C -0.065 176.014 176.117 -0.065 0.000 1.371 98 I CA -0.306 60.957 61.300 -0.061 0.000 1.110 98 I CB 0.155 38.102 38.000 -0.089 0.000 1.085 98 I HN 0.338 nan 8.210 nan 0.000 0.398 99 Q N 2.121 121.843 119.800 -0.130 0.000 2.256 99 Q HA 0.366 4.706 4.340 -0.000 0.000 0.257 99 Q C -1.936 173.966 176.000 -0.162 0.000 0.936 99 Q CA -1.855 53.864 55.803 -0.139 0.000 0.903 99 Q CB 1.962 30.538 28.738 -0.270 0.000 1.263 99 Q HN -0.010 nan 8.270 nan 0.000 0.440 100 P HA -0.145 nan 4.420 nan 0.000 0.220 100 P C 0.739 178.029 177.300 -0.016 0.000 1.148 100 P CA 1.414 64.506 63.100 -0.013 0.000 0.803 100 P CB 0.095 31.820 31.700 0.041 0.000 0.782 101 H N -2.193 116.842 119.070 -0.059 0.000 2.547 101 H HA 0.181 4.737 4.556 0.000 0.000 0.272 101 H C 0.559 175.828 175.328 -0.098 0.000 0.989 101 H CA -0.076 55.940 56.048 -0.053 0.000 1.214 101 H CB -0.916 28.822 29.762 -0.040 0.000 1.389 101 H HN 0.056 nan 8.280 nan 0.000 0.577 102 I N 2.233 122.443 120.570 -0.600 0.000 2.342 102 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 102 I C -0.393 175.621 176.117 -0.172 0.000 1.010 102 I CA -0.287 60.730 61.300 -0.472 0.000 1.308 102 I CB 1.165 38.782 38.000 -0.639 0.000 1.400 102 I HN 0.341 nan 8.210 nan 0.000 0.488 103 N N 4.068 122.741 118.700 -0.046 0.000 2.477 103 N HA 0.425 5.165 4.740 -0.000 0.000 0.284 103 N C -0.915 174.589 175.510 -0.010 0.000 1.182 103 N CA -0.878 52.162 53.050 -0.017 0.000 0.949 103 N CB 1.613 40.107 38.487 0.012 0.000 1.204 103 N HN 0.196 nan 8.380 nan 0.000 0.526 104 V N 1.120 121.027 119.914 -0.011 0.000 2.529 104 V HA 0.278 4.398 4.120 -0.000 0.000 0.292 104 V C 1.297 177.383 176.094 -0.014 0.000 1.028 104 V CA 1.360 63.655 62.300 -0.009 0.000 1.074 104 V CB -0.029 31.790 31.823 -0.006 0.000 0.958 104 V HN 1.087 nan 8.190 nan 0.000 0.481 105 G N 3.816 112.607 108.800 -0.015 0.000 2.253 105 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.209 105 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.209 105 G C -0.044 174.840 174.900 -0.027 0.000 0.997 105 G CA -0.135 44.940 45.100 -0.042 0.000 0.640 105 G HN 0.627 nan 8.290 nan 0.000 0.496 106 D N 0.115 120.526 120.400 0.017 0.000 2.357 106 D HA 0.470 5.110 4.640 -0.000 0.000 0.242 106 D C 0.290 176.635 176.300 0.075 0.000 1.153 106 D CA 0.152 54.189 54.000 0.062 0.000 0.918 106 D CB 2.181 43.067 40.800 0.144 0.000 1.181 106 D HN 0.424 nan 8.370 nan 0.000 0.435 107 V N 1.978 121.942 119.914 0.084 0.000 2.513 107 V HA 0.481 4.601 4.120 -0.000 0.000 0.299 107 V C -0.988 175.154 176.094 0.080 0.000 1.035 107 V CA -0.571 61.775 62.300 0.076 0.000 0.889 107 V CB 1.051 32.920 31.823 0.076 0.000 0.988 107 V HN 0.325 nan 8.190 nan 0.000 0.440 108 L N 6.834 128.097 121.223 0.067 0.000 2.362 108 L HA 0.666 5.006 4.340 -0.000 0.000 0.275 108 L C -0.816 176.078 176.870 0.040 0.000 0.998 108 L CA -0.935 53.946 54.840 0.068 0.000 0.820 108 L CB 1.996 44.087 42.059 0.053 0.000 1.270 108 L HN 0.357 nan 8.230 nan 0.000 0.415 109 V N 1.197 121.134 119.914 0.038 0.000 2.398 109 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 109 V C 0.272 176.379 176.094 0.022 0.000 1.026 109 V CA -0.421 61.892 62.300 0.022 0.000 0.868 109 V CB 1.571 33.400 31.823 0.011 0.000 0.982 109 V HN 0.744 nan 8.190 nan 0.000 0.443 110 T N 3.529 118.092 114.554 0.014 0.000 2.743 110 T HA 0.213 4.563 4.350 -0.000 0.000 0.293 110 T C 1.352 176.060 174.700 0.014 0.000 0.945 110 T CA 0.152 62.256 62.100 0.008 0.000 1.030 110 T CB 1.196 70.064 68.868 -0.000 0.000 0.912 110 T HN 0.975 nan 8.240 nan 0.000 0.483 111 T N 1.148 115.712 114.554 0.017 0.000 2.851 111 T HA 0.422 4.772 4.350 -0.000 0.000 0.262 111 T C 0.801 175.511 174.700 0.018 0.000 1.043 111 T CA 0.315 62.431 62.100 0.027 0.000 1.140 111 T CB 0.131 69.019 68.868 0.033 0.000 0.872 111 T HN 0.731 nan 8.240 nan 0.000 0.446 112 A N -0.054 122.766 122.820 0.001 0.000 2.610 112 A HA 0.698 5.018 4.320 -0.000 0.000 0.291 112 A C -1.079 176.487 177.584 -0.030 0.000 1.086 112 A CA -0.844 51.188 52.037 -0.009 0.000 0.677 112 A CB 1.426 20.416 19.000 -0.016 0.000 1.278 112 A HN 0.210 nan 8.150 nan 0.000 0.414 113 S N -0.266 115.414 115.700 -0.033 0.000 2.513 113 S HA 0.571 5.041 4.470 -0.000 0.000 0.299 113 S C -0.449 174.098 174.600 -0.088 0.000 1.087 113 S CA -0.538 57.624 58.200 -0.063 0.000 1.012 113 S CB 1.675 64.850 63.200 -0.041 0.000 1.044 113 S HN 0.884 nan 8.310 nan 0.000 0.485 114 V N 3.439 123.247 119.914 -0.176 0.000 2.479 114 V HA 0.166 4.286 4.120 -0.000 0.000 0.281 114 V C 0.598 176.612 176.094 -0.133 0.000 1.031 114 V CA 0.032 62.187 62.300 -0.242 0.000 1.038 114 V CB -0.246 31.215 31.823 -0.604 0.000 0.981 114 V HN 0.696 nan 8.190 nan 0.000 0.478 115 R N 5.379 125.856 120.500 -0.038 0.000 2.608 115 R HA 0.324 4.664 4.340 -0.000 0.000 0.277 115 R C -0.023 176.332 176.300 0.092 0.000 1.341 115 R CA -0.128 55.994 56.100 0.037 0.000 1.199 115 R CB 0.043 30.387 30.300 0.074 0.000 1.156 115 R HN 0.678 nan 8.270 nan 0.000 0.558 116 L N 2.386 123.672 121.223 0.105 0.000 2.978 116 L HA 0.171 4.511 4.340 -0.000 0.000 0.239 116 L C 0.137 177.113 176.870 0.177 0.000 1.293 116 L CA -0.319 54.659 54.840 0.230 0.000 1.085 116 L CB -0.767 41.483 42.059 0.318 0.000 1.432 116 L HN 0.501 nan 8.230 nan 0.000 0.512 117 D N -1.341 119.134 120.400 0.126 0.000 2.533 117 D HA 0.323 4.963 4.640 -0.000 0.000 0.247 117 D C 0.659 177.014 176.300 0.093 0.000 1.056 117 D CA -0.419 53.635 54.000 0.090 0.000 1.054 117 D CB 1.981 42.817 40.800 0.059 0.000 1.400 117 D HN -0.056 nan 8.370 nan 0.000 0.533 118 G N -0.810 108.026 108.800 0.060 0.000 2.651 118 G HA2 0.208 4.168 3.960 -0.000 0.000 0.207 118 G HA3 0.208 4.168 3.960 -0.000 0.000 0.207 118 G C 1.301 176.206 174.900 0.008 0.000 1.131 118 G CA 0.603 45.739 45.100 0.061 0.000 0.816 118 G HN 0.620 nan 8.290 nan 0.000 0.534 119 A N 1.726 124.497 122.820 -0.082 0.000 1.972 119 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 119 A C 2.680 180.345 177.584 0.134 0.000 1.169 119 A CA 2.397 54.338 52.037 -0.159 0.000 0.635 119 A CB -0.672 18.293 19.000 -0.058 0.000 0.810 119 A HN 0.703 nan 8.150 nan 0.000 0.446 120 S N 0.310 116.111 115.700 0.167 0.000 2.382 120 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 120 S C 1.772 176.521 174.600 0.248 0.000 1.027 120 S CA 1.503 59.840 58.200 0.229 0.000 0.991 120 S CB -0.796 62.489 63.200 0.141 0.000 0.823 120 S HN 0.457 nan 8.310 nan 0.000 0.469 121 L N 0.868 122.220 121.223 0.214 0.000 2.265 121 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 121 L C 2.504 179.465 176.870 0.151 0.000 1.117 121 L CA 1.283 56.231 54.840 0.181 0.000 0.782 121 L CB -0.807 41.355 42.059 0.172 0.000 0.914 121 L HN 0.494 nan 8.230 nan 0.000 0.441 122 H N -1.668 117.359 119.070 -0.072 0.000 2.555 122 H HA -0.020 4.536 4.556 -0.000 0.000 0.269 122 H C 1.384 176.392 175.328 -0.533 0.000 0.988 122 H CA 0.736 56.603 56.048 -0.301 0.000 1.178 122 H CB 0.319 29.838 29.762 -0.404 0.000 1.373 122 H HN 0.365 nan 8.280 nan 0.000 0.588 123 F N -0.377 119.600 119.950 0.045 0.000 2.667 123 F HA 0.426 4.953 4.527 -0.000 0.000 0.288 123 F C 0.860 176.578 175.800 -0.137 0.000 1.086 123 F CA 0.017 57.986 58.000 -0.053 0.000 1.297 123 F CB 1.044 39.998 39.000 -0.076 0.000 1.059 123 F HN -0.039 nan 8.300 nan 0.000 0.624 124 A N 0.373 123.218 122.820 0.041 0.000 2.589 124 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 124 A C -2.796 174.808 177.584 0.033 0.000 1.062 124 A CA -1.409 50.578 52.037 -0.082 0.000 0.686 124 A CB 0.606 19.359 19.000 -0.411 0.000 1.282 124 A HN -0.183 nan 8.150 nan 0.000 0.404 125 P HA 0.092 nan 4.420 nan 0.000 0.270 125 P C 0.904 178.286 177.300 0.137 0.000 1.223 125 P CA -0.269 62.882 63.100 0.085 0.000 0.785 125 P CB 0.656 32.403 31.700 0.077 0.000 0.923 126 L N 1.845 123.138 121.223 0.116 0.000 2.129 126 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 126 L C 2.319 179.270 176.870 0.136 0.000 1.087 126 L CA 1.911 56.825 54.840 0.124 0.000 0.757 126 L CB -1.266 40.853 42.059 0.100 0.000 0.896 126 L HN 0.473 nan 8.230 nan 0.000 0.434 127 E N -1.069 119.208 120.200 0.128 0.000 2.333 127 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 127 E C 0.804 177.480 176.600 0.126 0.000 1.007 127 E CA 0.206 56.671 56.400 0.108 0.000 0.845 127 E CB -0.801 28.953 29.700 0.089 0.000 0.766 127 E HN 0.416 nan 8.360 nan 0.000 0.507 128 F N 4.255 124.229 119.950 0.039 0.000 2.495 128 F HA 0.191 4.718 4.527 0.000 0.000 0.365 128 F C -1.991 173.829 175.800 0.033 0.000 1.090 128 F CA -2.626 55.396 58.000 0.037 0.000 1.235 128 F CB 0.666 39.693 39.000 0.046 0.000 1.119 128 F HN -0.159 nan 8.300 nan 0.000 0.562 129 P HA 0.133 nan 4.420 nan 0.000 0.276 129 P C -1.112 176.183 177.300 -0.008 0.000 1.243 129 P CA -0.342 62.657 63.100 -0.170 0.000 0.768 129 P CB 1.146 32.685 31.700 -0.268 0.000 0.856 130 A N 4.145 127.009 122.820 0.073 0.000 3.048 130 A HA 0.225 4.545 4.320 -0.000 0.000 0.264 130 A C 0.322 177.932 177.584 0.044 0.000 1.796 130 A CA -0.249 51.846 52.037 0.098 0.000 1.445 130 A CB -1.007 18.033 19.000 0.066 0.000 1.074 130 A HN 0.473 nan 8.150 nan 0.000 0.621 131 V N 1.689 121.626 119.914 0.038 0.000 2.472 131 V HA 0.678 4.798 4.120 -0.000 0.000 0.290 131 V C 0.635 176.757 176.094 0.047 0.000 1.037 131 V CA -0.215 62.095 62.300 0.017 0.000 0.908 131 V CB 1.359 33.166 31.823 -0.028 0.000 0.985 131 V HN 0.876 nan 8.190 nan 0.000 0.454 132 A N 4.283 127.130 122.820 0.044 0.000 2.351 132 A HA 0.391 4.711 4.320 -0.000 0.000 0.257 132 A C 0.059 177.688 177.584 0.076 0.000 1.087 132 A CA -0.250 51.819 52.037 0.053 0.000 0.798 132 A CB 0.180 19.204 19.000 0.040 0.000 1.033 132 A HN 1.027 nan 8.150 nan 0.000 0.488 133 D N 0.412 120.859 120.400 0.078 0.000 2.458 133 D HA 0.064 4.704 4.640 -0.000 0.000 0.243 133 D C 0.731 177.098 176.300 0.112 0.000 1.146 133 D CA 0.103 54.163 54.000 0.100 0.000 0.877 133 D CB 0.108 40.957 40.800 0.082 0.000 1.176 133 D HN 0.421 nan 8.370 nan 0.000 0.461 134 F N 3.167 123.125 119.950 0.013 0.000 2.161 134 F HA -0.142 4.385 4.527 0.000 0.000 0.300 134 F C 1.737 177.542 175.800 0.008 0.000 1.089 134 F CA 1.407 59.412 58.000 0.008 0.000 1.282 134 F CB 0.146 39.148 39.000 0.005 0.000 1.010 134 F HN 0.523 nan 8.300 nan 0.000 0.485 135 E N -0.489 119.622 120.200 -0.149 0.000 2.106 135 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 135 E C 2.330 178.815 176.600 -0.192 0.000 0.984 135 E CA 1.359 57.616 56.400 -0.239 0.000 0.806 135 E CB -0.433 29.236 29.700 -0.053 0.000 0.750 135 E HN 0.457 nan 8.360 nan 0.000 0.458 136 C N 0.448 119.690 119.300 -0.097 0.000 2.446 136 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 136 C C 2.868 177.808 174.990 -0.084 0.000 1.275 136 C CA 1.044 60.024 59.018 -0.063 0.000 1.727 136 C CB -0.837 26.898 27.740 -0.008 0.000 2.010 136 C HN 0.501 nan 8.230 nan 0.000 0.486 137 T N 0.504 115.001 114.554 -0.095 0.000 2.746 137 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 137 T C 1.811 176.423 174.700 -0.146 0.000 1.039 137 T CA 2.158 64.206 62.100 -0.087 0.000 1.142 137 T CB -0.557 68.287 68.868 -0.039 0.000 0.866 137 T HN 0.573 nan 8.240 nan 0.000 0.444 138 T N 1.980 116.361 114.554 -0.289 0.000 2.684 138 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 138 T C 2.370 176.965 174.700 -0.176 0.000 1.036 138 T CA 1.319 63.236 62.100 -0.304 0.000 1.148 138 T CB -0.577 67.969 68.868 -0.537 0.000 0.863 138 T HN 0.452 nan 8.240 nan 0.000 0.436 139 A N 0.918 123.646 122.820 -0.154 0.000 1.902 139 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 139 A C 2.306 179.846 177.584 -0.073 0.000 1.181 139 A CA 1.213 53.191 52.037 -0.099 0.000 0.623 139 A CB -0.800 18.150 19.000 -0.083 0.000 0.818 139 A HN 0.478 nan 8.150 nan 0.000 0.443 140 L N -0.626 120.558 121.223 -0.066 0.000 2.056 140 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 140 L C 2.512 179.356 176.870 -0.043 0.000 1.078 140 L CA 0.975 55.788 54.840 -0.045 0.000 0.749 140 L CB -0.472 41.568 42.059 -0.032 0.000 0.901 140 L HN 0.243 nan 8.230 nan 0.000 0.433 141 V N -0.426 119.458 119.914 -0.050 0.000 2.358 141 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 141 V C 2.357 178.425 176.094 -0.043 0.000 1.047 141 V CA 1.694 63.969 62.300 -0.041 0.000 1.035 141 V CB -0.434 31.364 31.823 -0.040 0.000 0.658 141 V HN 0.439 nan 8.190 nan 0.000 0.452 142 E N 0.086 120.254 120.200 -0.054 0.000 2.150 142 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 142 E C 2.301 178.875 176.600 -0.043 0.000 0.985 142 E CA 1.173 57.544 56.400 -0.048 0.000 0.814 142 E CB -0.215 29.452 29.700 -0.055 0.000 0.752 142 E HN 0.598 nan 8.360 nan 0.000 0.466 143 A N 1.300 124.092 122.820 -0.047 0.000 1.968 143 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 143 A C 2.339 179.894 177.584 -0.048 0.000 1.169 143 A CA 1.359 53.368 52.037 -0.047 0.000 0.638 143 A CB -0.341 18.630 19.000 -0.048 0.000 0.812 143 A HN 0.272 nan 8.150 nan 0.000 0.446 144 A N -0.093 122.702 122.820 -0.042 0.000 1.930 144 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 144 A C 2.082 179.647 177.584 -0.031 0.000 1.175 144 A CA 1.557 53.573 52.037 -0.036 0.000 0.627 144 A CB -0.315 18.670 19.000 -0.025 0.000 0.815 144 A HN 0.414 nan 8.150 nan 0.000 0.443 145 K N -0.318 120.064 120.400 -0.031 0.000 2.217 145 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 145 K C 2.278 178.863 176.600 -0.025 0.000 1.051 145 K CA 1.097 57.369 56.287 -0.026 0.000 0.952 145 K CB -0.209 32.276 32.500 -0.025 0.000 0.736 145 K HN 0.451 nan 8.250 nan 0.000 0.453 146 S N 1.680 117.361 115.700 -0.032 0.000 2.368 146 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 146 S C 1.968 176.547 174.600 -0.035 0.000 1.029 146 S CA 1.133 59.313 58.200 -0.032 0.000 0.988 146 S CB -0.096 63.082 63.200 -0.037 0.000 0.838 146 S HN 0.369 nan 8.310 nan 0.000 0.462 147 I N -1.133 119.408 120.570 -0.049 0.000 3.226 147 I HA 0.419 4.589 4.170 -0.000 0.000 0.277 147 I C 0.899 176.998 176.117 -0.029 0.000 1.243 147 I CA 0.565 61.828 61.300 -0.062 0.000 1.459 147 I CB -0.540 37.382 38.000 -0.130 0.000 1.093 147 I HN 0.288 nan 8.210 nan 0.000 0.453 148 G N 1.193 109.987 108.800 -0.010 0.000 2.846 148 G HA2 0.246 4.206 3.960 -0.000 0.000 0.254 148 G HA3 0.246 4.206 3.960 -0.000 0.000 0.254 148 G C -0.335 174.603 174.900 0.063 0.000 1.017 148 G CA -0.177 44.934 45.100 0.017 0.000 1.188 148 G HN 1.088 nan 8.290 nan 0.000 0.518 149 A N 1.538 124.389 122.820 0.052 0.000 2.549 149 A HA 0.922 5.242 4.320 -0.000 0.000 0.297 149 A C 0.196 177.786 177.584 0.011 0.000 1.061 149 A CA 0.031 52.122 52.037 0.089 0.000 0.690 149 A CB 1.322 20.420 19.000 0.164 0.000 1.287 149 A HN 1.307 nan 8.150 nan 0.000 0.402 150 T N 2.907 117.455 114.554 -0.010 0.000 2.750 150 T HA 0.426 4.776 4.350 -0.000 0.000 0.286 150 T C 0.077 174.677 174.700 -0.166 0.000 0.911 150 T CA 0.627 62.673 62.100 -0.089 0.000 1.130 150 T CB -0.417 68.418 68.868 -0.054 0.000 0.873 150 T HN 0.596 nan 8.240 nan 0.000 0.536 151 T N 4.556 118.963 114.554 -0.245 0.000 2.829 151 T HA 0.390 4.740 4.350 -0.000 0.000 0.280 151 T C -0.419 174.045 174.700 -0.393 0.000 0.999 151 T CA -0.832 61.138 62.100 -0.216 0.000 0.983 151 T CB 0.929 69.745 68.868 -0.087 0.000 0.968 151 T HN 0.534 nan 8.240 nan 0.000 0.446 152 H N 1.011 120.095 119.070 0.025 0.000 2.529 152 H HA 0.549 5.105 4.556 -0.000 0.000 0.348 152 H C -0.933 174.410 175.328 0.024 0.000 1.079 152 H CA -0.583 55.486 56.048 0.035 0.000 1.198 152 H CB 1.837 31.619 29.762 0.035 0.000 1.521 152 H HN 0.282 nan 8.280 nan 0.000 0.514 153 V N 2.297 122.291 119.914 0.133 0.000 2.448 153 V HA 0.704 4.824 4.120 -0.000 0.000 0.295 153 V C 0.568 176.708 176.094 0.077 0.000 1.025 153 V CA -0.206 62.142 62.300 0.079 0.000 0.859 153 V CB 1.309 33.163 31.823 0.051 0.000 0.988 153 V HN 1.098 nan 8.190 nan 0.000 0.431 154 G N 3.259 112.090 108.800 0.052 0.000 2.441 154 G HA2 0.409 4.369 3.960 -0.000 0.000 0.225 154 G HA3 0.409 4.369 3.960 -0.000 0.000 0.225 154 G C -1.378 173.526 174.900 0.007 0.000 1.200 154 G CA -0.340 44.781 45.100 0.035 0.000 0.947 154 G HN 0.529 nan 8.290 nan 0.000 0.484 155 V N 0.781 120.688 119.914 -0.011 0.000 2.567 155 V HA 0.671 4.791 4.120 -0.000 0.000 0.289 155 V C 0.161 176.205 176.094 -0.084 0.000 1.049 155 V CA -0.188 62.084 62.300 -0.046 0.000 0.969 155 V CB 1.371 33.163 31.823 -0.052 0.000 0.995 155 V HN 0.741 nan 8.190 nan 0.000 0.471 156 T N 3.361 117.852 114.554 -0.104 0.000 2.824 156 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 156 T C -0.055 174.526 174.700 -0.200 0.000 0.993 156 T CA -0.273 61.747 62.100 -0.134 0.000 0.967 156 T CB 1.590 70.413 68.868 -0.075 0.000 0.960 156 T HN 0.933 nan 8.240 nan 0.000 0.441 157 A N 2.476 125.124 122.820 -0.288 0.000 2.302 157 A HA 0.581 4.901 4.320 -0.000 0.000 0.295 157 A C 0.473 178.010 177.584 -0.078 0.000 1.235 157 A CA -0.402 51.434 52.037 -0.334 0.000 0.876 157 A CB 0.261 18.898 19.000 -0.604 0.000 1.133 157 A HN 0.634 nan 8.150 nan 0.000 0.533 158 S N 2.377 118.039 115.700 -0.063 0.000 2.474 158 S HA 0.444 4.914 4.470 -0.000 0.000 0.320 158 S C 0.126 174.745 174.600 0.032 0.000 1.067 158 S CA -0.319 57.883 58.200 0.003 0.000 1.127 158 S CB 0.104 63.300 63.200 -0.008 0.000 0.971 158 S HN 0.901 nan 8.310 nan 0.000 0.472 159 S N 3.076 118.798 115.700 0.036 0.000 2.541 159 S HA 0.301 4.771 4.470 -0.000 0.000 0.283 159 S C 0.552 175.142 174.600 -0.016 0.000 1.196 159 S CA -0.554 57.645 58.200 -0.002 0.000 1.062 159 S CB 1.082 64.211 63.200 -0.118 0.000 1.009 159 S HN 0.710 nan 8.310 nan 0.000 0.502 160 D N 2.000 122.395 120.400 -0.008 0.000 2.363 160 D HA 0.207 4.847 4.640 -0.000 0.000 0.226 160 D C 0.071 176.358 176.300 -0.022 0.000 1.020 160 D CA 0.742 54.742 54.000 -0.000 0.000 0.892 160 D CB 0.305 41.123 40.800 0.029 0.000 0.900 160 D HN 0.451 nan 8.370 nan 0.000 0.531 161 T N -1.680 112.831 114.554 -0.072 0.000 2.894 161 T HA 0.170 4.520 4.350 -0.000 0.000 0.309 161 T C -0.130 174.515 174.700 -0.092 0.000 1.208 161 T CA -0.682 61.385 62.100 -0.055 0.000 1.016 161 T CB 0.784 69.597 68.868 -0.092 0.000 1.192 161 T HN -0.166 nan 8.240 nan 0.000 0.491 162 F N 1.458 121.292 119.950 -0.195 0.000 2.387 162 F HA 0.231 4.758 4.527 0.000 0.000 0.294 162 F C 0.844 176.330 175.800 -0.524 0.000 1.093 162 F CA 1.021 58.791 58.000 -0.384 0.000 1.420 162 F CB 0.147 38.857 39.000 -0.483 0.000 1.086 162 F HN 0.687 nan 8.300 nan 0.000 0.531 163 Y N 0.443 120.694 120.300 -0.081 0.000 2.344 163 Y HA 0.154 4.704 4.550 -0.000 0.000 0.261 163 Y C -0.493 175.235 175.900 -0.286 0.000 1.080 163 Y CA 0.354 58.365 58.100 -0.149 0.000 1.151 163 Y CB -1.916 36.535 38.460 -0.013 0.000 1.059 163 Y HN -0.233 nan 8.280 nan 0.000 0.490 164 P HA -0.084 nan 4.420 nan 0.000 0.218 164 P C 1.469 178.508 177.300 -0.434 0.000 1.149 164 P CA 2.139 65.099 63.100 -0.233 0.000 0.817 164 P CB -0.199 31.417 31.700 -0.139 0.000 0.785 165 G N -0.092 108.336 108.800 -0.621 0.000 2.471 165 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 165 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 165 G C 1.367 175.891 174.900 -0.626 0.000 1.125 165 G CA 0.273 44.776 45.100 -0.994 0.000 0.775 165 G HN 0.360 nan 8.290 nan 0.000 0.548 166 Q N -0.519 118.877 119.800 -0.673 0.000 2.188 166 Q HA 0.204 4.544 4.340 -0.000 0.000 0.212 166 Q C -0.090 175.587 176.000 -0.538 0.000 0.846 166 Q CA -0.305 54.864 55.803 -1.056 0.000 0.989 166 Q CB 0.484 28.473 28.738 -1.247 0.000 1.114 166 Q HN 0.511 nan 8.270 nan 0.000 0.488 167 E N 1.556 121.569 120.200 -0.312 0.000 2.228 167 E HA -0.235 4.115 4.350 -0.000 0.000 0.213 167 E C -0.865 175.601 176.600 -0.223 0.000 1.282 167 E CA 0.241 56.511 56.400 -0.217 0.000 0.707 167 E CB -0.378 29.337 29.700 0.026 0.000 1.150 167 E HN 0.333 nan 8.360 nan 0.000 0.362 168 R N 0.163 120.509 120.500 -0.257 0.000 2.254 168 R HA 0.217 4.557 4.340 -0.000 0.000 0.318 168 R C 0.282 176.491 176.300 -0.152 0.000 1.031 168 R CA -0.173 55.875 56.100 -0.087 0.000 0.905 168 R CB 0.534 30.848 30.300 0.023 0.000 1.050 168 R HN 0.201 nan 8.270 nan 0.000 0.456 169 Y N 0.099 120.437 120.300 0.064 0.000 2.444 169 Y HA -0.003 4.547 4.550 -0.000 0.000 0.249 169 Y C 0.681 176.609 175.900 0.047 0.000 1.134 169 Y CA -0.258 57.871 58.100 0.048 0.000 1.261 169 Y CB 0.523 39.001 38.460 0.030 0.000 1.143 169 Y HN 0.542 nan 8.280 nan 0.000 0.523 170 D N 1.194 121.710 120.400 0.194 0.000 2.801 170 D HA 0.041 4.681 4.640 -0.000 0.000 0.232 170 D C 0.258 176.613 176.300 0.090 0.000 1.128 170 D CA 0.210 54.293 54.000 0.138 0.000 1.003 170 D CB -0.496 40.390 40.800 0.144 0.000 1.110 170 D HN 0.228 nan 8.370 nan 0.000 0.477 171 T N -3.717 110.860 114.554 0.038 0.000 2.773 171 T HA 0.238 4.588 4.350 -0.000 0.000 0.278 171 T C 0.901 175.601 174.700 -0.000 0.000 1.011 171 T CA -0.942 61.125 62.100 -0.056 0.000 1.014 171 T CB 0.943 69.751 68.868 -0.101 0.000 1.293 171 T HN 0.102 nan 8.240 nan 0.000 0.554 172 Y N 1.278 121.503 120.300 -0.125 0.000 2.114 172 Y HA -0.121 4.429 4.550 -0.000 0.000 0.284 172 Y C 2.864 178.740 175.900 -0.040 0.000 1.143 172 Y CA 2.609 60.662 58.100 -0.078 0.000 1.135 172 Y CB -0.356 38.050 38.460 -0.090 0.000 0.980 172 Y HN 0.735 nan 8.280 nan 0.000 0.499 173 S N -0.870 114.744 115.700 -0.144 0.000 2.395 173 S HA 0.091 4.561 4.470 -0.000 0.000 0.225 173 S C 1.837 176.374 174.600 -0.105 0.000 1.027 173 S CA 0.735 58.817 58.200 -0.197 0.000 0.965 173 S CB -0.636 62.538 63.200 -0.043 0.000 0.812 173 S HN 1.026 nan 8.310 nan 0.000 0.482 174 G N 1.829 110.612 108.800 -0.029 0.000 2.143 174 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 174 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 174 G C -0.015 174.965 174.900 0.134 0.000 0.991 174 G CA 0.308 45.441 45.100 0.054 0.000 0.689 174 G HN 1.022 nan 8.290 nan 0.000 0.522 175 R N -1.430 119.115 120.500 0.075 0.000 2.807 175 R HA 0.831 5.171 4.340 -0.000 0.000 0.276 175 R C -0.911 175.394 176.300 0.009 0.000 0.979 175 R CA -1.067 55.095 56.100 0.104 0.000 0.928 175 R CB 2.206 32.549 30.300 0.072 0.000 1.191 175 R HN 0.245 nan 8.270 nan 0.000 0.471 176 V N 2.617 122.542 119.914 0.019 0.000 2.540 176 V HA 0.289 4.409 4.120 -0.000 0.000 0.302 176 V C 0.000 176.147 176.094 0.087 0.000 1.035 176 V CA -1.102 61.172 62.300 -0.044 0.000 0.873 176 V CB 1.843 33.520 31.823 -0.242 0.000 0.992 176 V HN 0.688 nan 8.190 nan 0.000 0.428 177 V N 5.800 125.790 119.914 0.127 0.000 2.901 177 V HA 0.025 4.145 4.120 -0.000 0.000 0.307 177 V C 1.887 178.085 176.094 0.174 0.000 1.084 177 V CA 0.701 63.099 62.300 0.163 0.000 1.184 177 V CB 0.805 32.753 31.823 0.209 0.000 0.941 177 V HN 0.969 nan 8.190 nan 0.000 0.493 178 R N 3.154 123.730 120.500 0.126 0.000 2.134 178 R HA -0.273 4.067 4.340 -0.000 0.000 0.248 178 R C 1.978 178.317 176.300 0.065 0.000 1.143 178 R CA 2.770 58.923 56.100 0.088 0.000 0.957 178 R CB -0.567 29.772 30.300 0.065 0.000 0.867 178 R HN 0.999 nan 8.270 nan 0.000 0.441 179 H N -1.073 117.976 119.070 -0.035 0.000 2.387 179 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 179 H C 1.046 176.179 175.328 -0.325 0.000 1.099 179 H CA 2.277 58.200 56.048 -0.207 0.000 1.315 179 H CB -0.110 29.467 29.762 -0.308 0.000 1.380 179 H HN 0.256 nan 8.280 nan 0.000 0.513 180 F N -0.036 119.938 119.950 0.040 0.000 2.695 180 F HA 0.202 4.729 4.527 0.000 0.000 0.303 180 F C 0.627 176.412 175.800 -0.026 0.000 1.091 180 F CA -0.356 57.642 58.000 -0.004 0.000 1.300 180 F CB 0.400 39.442 39.000 0.069 0.000 1.071 180 F HN -0.177 nan 8.300 nan 0.000 0.578 181 K N 0.961 121.428 120.400 0.111 0.000 2.412 181 K HA 0.194 4.514 4.320 -0.000 0.000 0.284 181 K C 1.112 177.733 176.600 0.035 0.000 1.046 181 K CA 0.762 57.117 56.287 0.112 0.000 0.999 181 K CB 0.443 33.005 32.500 0.103 0.000 0.941 181 K HN 0.394 nan 8.250 nan 0.000 0.474 182 G N 2.133 110.976 108.800 0.072 0.000 2.155 182 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 182 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 182 G C 0.959 175.796 174.900 -0.105 0.000 0.983 182 G CA 0.951 46.050 45.100 -0.003 0.000 0.676 182 G HN 0.628 nan 8.290 nan 0.000 0.528 183 S N -0.968 114.668 115.700 -0.107 0.000 2.406 183 S HA 0.095 4.565 4.470 -0.000 0.000 0.228 183 S C 2.214 176.580 174.600 -0.391 0.000 1.020 183 S CA 1.471 59.464 58.200 -0.346 0.000 0.965 183 S CB -0.210 62.921 63.200 -0.116 0.000 0.798 183 S HN 0.558 nan 8.310 nan 0.000 0.488 184 M N 1.417 121.031 119.600 0.023 0.000 2.117 184 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 184 M C 2.365 178.693 176.300 0.046 0.000 1.065 184 M CA 1.907 57.321 55.300 0.190 0.000 1.114 184 M CB -0.210 32.562 32.600 0.287 0.000 1.361 184 M HN 0.469 nan 8.290 nan 0.000 0.408 185 E N -0.174 120.016 120.200 -0.018 0.000 2.110 185 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 185 E C 1.836 178.381 176.600 -0.091 0.000 0.988 185 E CA 1.122 57.501 56.400 -0.034 0.000 0.804 185 E CB 0.122 29.802 29.700 -0.034 0.000 0.745 185 E HN 0.450 nan 8.360 nan 0.000 0.458 186 E N -0.117 119.941 120.200 -0.236 0.000 2.031 186 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 186 E C 1.853 178.353 176.600 -0.166 0.000 0.994 186 E CA 1.259 57.463 56.400 -0.325 0.000 0.800 186 E CB -0.382 28.928 29.700 -0.650 0.000 0.752 186 E HN 0.511 nan 8.360 nan 0.000 0.447 187 W N 1.419 122.715 121.300 -0.006 0.000 2.363 187 W HA -0.150 4.510 4.660 -0.000 0.000 0.296 187 W C 2.577 179.063 176.519 -0.056 0.000 1.212 187 W CA 0.161 57.480 57.345 -0.043 0.000 1.260 187 W CB -0.284 29.119 29.460 -0.096 0.000 1.131 187 W HN 0.167 nan 8.180 nan 0.000 0.530 188 Q N 0.455 120.343 119.800 0.146 0.000 2.061 188 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 188 Q C 2.513 178.550 176.000 0.062 0.000 0.984 188 Q CA 1.896 57.744 55.803 0.074 0.000 0.846 188 Q CB -0.585 28.180 28.738 0.045 0.000 0.902 188 Q HN 0.331 nan 8.270 nan 0.000 0.421 189 A N 0.291 123.137 122.820 0.043 0.000 2.015 189 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 189 A C 1.813 179.427 177.584 0.049 0.000 1.163 189 A CA 1.090 53.145 52.037 0.030 0.000 0.646 189 A CB -0.307 18.695 19.000 0.003 0.000 0.806 189 A HN 0.312 nan 8.150 nan 0.000 0.448 190 M N -1.113 118.539 119.600 0.087 0.000 2.618 190 M HA 0.165 4.645 4.480 -0.000 0.000 0.240 190 M C 1.277 177.630 176.300 0.087 0.000 1.123 190 M CA 0.736 56.100 55.300 0.106 0.000 1.060 190 M CB 0.202 32.916 32.600 0.191 0.000 1.535 190 M HN 0.594 nan 8.290 nan 0.000 0.507 191 G N 0.752 109.597 108.800 0.076 0.000 2.143 191 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 191 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 191 G C 0.053 174.979 174.900 0.043 0.000 0.991 191 G CA -0.186 44.951 45.100 0.061 0.000 0.689 191 G HN 0.321 nan 8.290 nan 0.000 0.522 192 V N 1.778 121.715 119.914 0.039 0.000 2.529 192 V HA 0.156 4.276 4.120 -0.000 0.000 0.292 192 V C 1.915 177.963 176.094 -0.077 0.000 1.028 192 V CA 1.041 63.319 62.300 -0.037 0.000 1.074 192 V CB 1.110 32.888 31.823 -0.075 0.000 0.958 192 V HN 0.423 nan 8.190 nan 0.000 0.481 193 M N 3.752 123.294 119.600 -0.098 0.000 2.156 193 M HA 0.052 4.532 4.480 -0.000 0.000 0.264 193 M C 0.705 176.905 176.300 -0.167 0.000 1.067 193 M CA 1.501 56.728 55.300 -0.122 0.000 1.131 193 M CB -0.155 32.392 32.600 -0.089 0.000 1.368 193 M HN 0.979 nan 8.290 nan 0.000 0.416 194 N N -2.298 116.281 118.700 -0.202 0.000 3.116 194 N HA 0.292 5.032 4.740 -0.000 0.000 0.244 194 N C -1.822 173.529 175.510 -0.265 0.000 1.485 194 N CA -0.919 52.014 53.050 -0.196 0.000 0.884 194 N CB 1.086 39.518 38.487 -0.092 0.000 1.415 194 N HN -0.016 nan 8.380 nan 0.000 0.524 195 Y N -0.465 119.788 120.300 -0.078 0.000 2.364 195 Y HA 0.454 5.004 4.550 -0.000 0.000 0.340 195 Y C -0.315 175.532 175.900 -0.088 0.000 0.975 195 Y CA -0.431 57.608 58.100 -0.102 0.000 1.089 195 Y CB 1.734 40.112 38.460 -0.136 0.000 1.192 195 Y HN 0.845 nan 8.280 nan 0.000 0.454 196 E N 0.730 120.996 120.200 0.110 0.000 2.421 196 E HA 0.484 4.834 4.350 -0.000 0.000 0.265 196 E C -0.947 175.679 176.600 0.043 0.000 0.990 196 E CA -0.804 55.632 56.400 0.059 0.000 0.874 196 E CB 1.246 30.970 29.700 0.041 0.000 1.646 196 E HN 0.530 nan 8.360 nan 0.000 0.451 197 M N -0.603 119.019 119.600 0.038 0.000 2.289 197 M HA 0.319 4.799 4.480 -0.000 0.000 0.335 197 M C -0.053 176.259 176.300 0.020 0.000 0.961 197 M CA 0.270 55.587 55.300 0.029 0.000 1.018 197 M CB 0.685 33.311 32.600 0.044 0.000 1.678 197 M HN 0.540 nan 8.290 nan 0.000 0.589 198 E N -0.798 119.413 120.200 0.017 0.000 2.500 198 E HA 0.060 4.410 4.350 -0.000 0.000 0.217 198 E C 1.824 178.423 176.600 -0.002 0.000 0.848 198 E CA 0.610 57.015 56.400 0.008 0.000 1.217 198 E CB 0.422 30.129 29.700 0.012 0.000 1.217 198 E HN 0.304 nan 8.360 nan 0.000 0.573 199 S N 1.004 116.704 115.700 0.001 0.000 2.368 199 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 199 S C 2.249 176.845 174.600 -0.007 0.000 1.030 199 S CA 1.066 59.264 58.200 -0.005 0.000 0.999 199 S CB -0.364 62.833 63.200 -0.004 0.000 0.844 199 S HN 0.228 nan 8.310 nan 0.000 0.459 200 A N 1.753 124.572 122.820 -0.000 0.000 1.883 200 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 200 A C 2.464 180.057 177.584 0.015 0.000 1.186 200 A CA 2.291 54.336 52.037 0.013 0.000 0.624 200 A CB -1.747 17.267 19.000 0.023 0.000 0.822 200 A HN 0.590 nan 8.150 nan 0.000 0.444 201 T N -0.122 114.433 114.554 0.001 0.000 2.701 201 T HA -0.110 4.240 4.350 -0.000 0.000 0.263 201 T C 1.900 176.534 174.700 -0.110 0.000 1.040 201 T CA 1.459 63.547 62.100 -0.021 0.000 1.147 201 T CB -0.435 68.427 68.868 -0.010 0.000 0.865 201 T HN 0.378 nan 8.240 nan 0.000 0.426 202 L N 0.866 122.026 121.223 -0.106 0.000 1.989 202 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 202 L C 2.227 179.014 176.870 -0.138 0.000 1.071 202 L CA 1.683 56.427 54.840 -0.160 0.000 0.749 202 L CB -0.497 41.501 42.059 -0.102 0.000 0.890 202 L HN 0.238 nan 8.230 nan 0.000 0.431 203 L N -1.243 119.947 121.223 -0.056 0.000 2.056 203 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 203 L C 2.412 179.297 176.870 0.026 0.000 1.078 203 L CA 1.654 56.490 54.840 -0.005 0.000 0.749 203 L CB -1.112 40.961 42.059 0.023 0.000 0.901 203 L HN 0.320 nan 8.230 nan 0.000 0.433 204 T N 0.599 115.169 114.554 0.027 0.000 2.737 204 T HA -0.220 4.130 4.350 -0.000 0.000 0.265 204 T C 1.852 176.493 174.700 -0.098 0.000 1.038 204 T CA 1.899 64.044 62.100 0.075 0.000 1.144 204 T CB -0.254 68.674 68.868 0.101 0.000 0.866 204 T HN 0.439 nan 8.240 nan 0.000 0.434 205 M N 0.193 119.613 119.600 -0.301 0.000 2.296 205 M HA 0.000 4.480 4.480 -0.000 0.000 0.265 205 M C 2.131 178.183 176.300 -0.413 0.000 1.064 205 M CA 1.442 56.346 55.300 -0.660 0.000 1.109 205 M CB -0.941 30.827 32.600 -1.386 0.000 1.396 205 M HN 0.183 nan 8.290 nan 0.000 0.430 206 C N 1.181 120.330 119.300 -0.252 0.000 2.522 206 C HA 0.228 4.688 4.460 -0.000 0.000 0.280 206 C C 3.221 178.203 174.990 -0.013 0.000 1.303 206 C CA 0.922 59.865 59.018 -0.125 0.000 1.709 206 C CB -0.968 26.729 27.740 -0.072 0.000 2.071 206 C HN 0.759 nan 8.230 nan 0.000 0.492 207 A N 0.937 123.788 122.820 0.052 0.000 2.067 207 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 207 A C 2.076 179.776 177.584 0.194 0.000 1.158 207 A CA 1.881 54.023 52.037 0.175 0.000 0.661 207 A CB -0.521 18.656 19.000 0.295 0.000 0.801 207 A HN 0.695 nan 8.150 nan 0.000 0.452 208 S N -1.810 113.879 115.700 -0.019 0.000 2.577 208 S HA 0.193 4.663 4.470 -0.000 0.000 0.219 208 S C 0.836 175.391 174.600 -0.075 0.000 0.962 208 S CA 0.141 58.224 58.200 -0.195 0.000 0.921 208 S CB 0.088 62.951 63.200 -0.562 0.000 0.789 208 S HN 0.622 nan 8.310 nan 0.000 0.497 209 Q N 0.098 119.882 119.800 -0.027 0.000 2.057 209 Q HA 0.328 4.668 4.340 -0.000 0.000 0.216 209 Q C 0.712 176.729 176.000 0.027 0.000 0.788 209 Q CA 0.093 55.894 55.803 -0.002 0.000 1.053 209 Q CB 1.111 29.834 28.738 -0.025 0.000 1.210 209 Q HN 0.630 nan 8.270 nan 0.000 0.455 210 G N 1.439 110.266 108.800 0.046 0.000 2.153 210 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 210 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 210 G C -0.047 174.894 174.900 0.068 0.000 0.994 210 G CA 0.212 45.347 45.100 0.059 0.000 0.698 210 G HN 0.255 nan 8.290 nan 0.000 0.521 211 L N -0.070 121.198 121.223 0.075 0.000 2.322 211 L HA 0.604 4.944 4.340 -0.000 0.000 0.279 211 L C 1.058 178.002 176.870 0.124 0.000 1.036 211 L CA -1.071 53.841 54.840 0.120 0.000 0.807 211 L CB 1.187 43.348 42.059 0.169 0.000 1.226 211 L HN 0.053 nan 8.230 nan 0.000 0.433 212 R N 1.967 122.550 120.500 0.138 0.000 2.357 212 R HA 0.727 5.067 4.340 -0.000 0.000 0.296 212 R C -0.668 175.727 176.300 0.158 0.000 1.052 212 R CA -0.470 55.699 56.100 0.115 0.000 0.988 212 R CB 1.442 31.785 30.300 0.071 0.000 1.025 212 R HN 0.705 nan 8.270 nan 0.000 0.469 213 A N 1.469 124.359 122.820 0.118 0.000 2.422 213 A HA 0.734 5.054 4.320 -0.000 0.000 0.302 213 A C -0.699 176.928 177.584 0.072 0.000 1.041 213 A CA -0.648 51.459 52.037 0.118 0.000 0.708 213 A CB 2.120 21.167 19.000 0.079 0.000 1.257 213 A HN 0.765 nan 8.150 nan 0.000 0.414 214 G N 0.213 109.053 108.800 0.066 0.000 2.571 214 G HA2 0.657 4.617 3.960 -0.000 0.000 0.304 214 G HA3 0.657 4.617 3.960 -0.000 0.000 0.304 214 G C -1.115 173.806 174.900 0.035 0.000 1.314 214 G CA -0.555 44.566 45.100 0.036 0.000 0.975 214 G HN 1.020 nan 8.290 nan 0.000 0.485 215 M N 2.504 122.118 119.600 0.022 0.000 2.204 215 M HA 0.706 5.186 4.480 -0.000 0.000 0.293 215 M C -1.793 174.516 176.300 0.015 0.000 0.994 215 M CA -0.816 54.496 55.300 0.020 0.000 0.925 215 M CB 1.908 34.518 32.600 0.016 0.000 1.577 215 M HN 0.555 nan 8.290 nan 0.000 0.439 216 V N 4.141 124.064 119.914 0.016 0.000 2.925 216 V HA 1.041 5.161 4.120 -0.000 0.000 0.311 216 V C -1.512 174.594 176.094 0.020 0.000 1.104 216 V CA 0.025 62.334 62.300 0.016 0.000 0.954 216 V CB 2.048 33.877 31.823 0.010 0.000 1.022 216 V HN 1.134 nan 8.190 nan 0.000 0.427 217 A N 3.549 126.383 122.820 0.024 0.000 2.549 217 A HA 0.895 5.215 4.320 -0.000 0.000 0.297 217 A C -0.306 177.300 177.584 0.035 0.000 1.061 217 A CA -0.109 51.945 52.037 0.028 0.000 0.690 217 A CB 1.880 20.894 19.000 0.024 0.000 1.287 217 A HN 1.470 nan 8.150 nan 0.000 0.402 218 G N 0.101 108.923 108.800 0.038 0.000 2.332 218 G HA2 0.524 4.484 3.960 -0.000 0.000 0.310 218 G HA3 0.524 4.484 3.960 -0.000 0.000 0.310 218 G C -0.510 174.409 174.900 0.032 0.000 1.123 218 G CA -0.368 44.758 45.100 0.043 0.000 0.873 218 G HN 0.928 nan 8.290 nan 0.000 0.460 219 V N 3.838 123.768 119.914 0.028 0.000 2.415 219 V HA 0.080 4.200 4.120 -0.000 0.000 0.267 219 V C 1.291 177.393 176.094 0.013 0.000 1.042 219 V CA 0.138 62.448 62.300 0.016 0.000 1.000 219 V CB 0.333 32.159 31.823 0.005 0.000 1.015 219 V HN 0.768 nan 8.190 nan 0.000 0.478 220 I N 3.071 123.652 120.570 0.019 0.000 4.070 220 I HA 0.451 4.621 4.170 -0.000 0.000 0.328 220 I C 0.299 176.428 176.117 0.021 0.000 1.298 220 I CA 0.406 61.718 61.300 0.019 0.000 1.173 220 I CB 0.788 38.803 38.000 0.025 0.000 1.051 220 I HN 0.377 nan 8.210 nan 0.000 0.409 221 V N 1.627 121.554 119.914 0.021 0.000 2.888 221 V HA 0.417 4.537 4.120 -0.000 0.000 0.309 221 V C -1.437 174.662 176.094 0.009 0.000 1.114 221 V CA -0.597 61.715 62.300 0.020 0.000 0.940 221 V CB 2.432 34.276 31.823 0.035 0.000 1.021 221 V HN 0.352 nan 8.190 nan 0.000 0.426 222 N N 4.280 122.983 118.700 0.005 0.000 2.407 222 N HA 0.350 5.090 4.740 -0.000 0.000 0.277 222 N C 0.531 176.047 175.510 0.010 0.000 0.995 222 N CA -0.661 52.386 53.050 -0.005 0.000 0.903 222 N CB 1.673 40.150 38.487 -0.018 0.000 1.218 222 N HN 0.515 nan 8.380 nan 0.000 0.487 223 R N 0.860 121.371 120.500 0.019 0.000 2.235 223 R HA -0.029 4.311 4.340 -0.000 0.000 0.213 223 R C 1.325 177.647 176.300 0.037 0.000 1.059 223 R CA 0.967 57.090 56.100 0.039 0.000 0.997 223 R CB -0.509 29.836 30.300 0.074 0.000 0.884 223 R HN 0.647 nan 8.270 nan 0.000 0.462 224 T N -2.482 112.085 114.554 0.022 0.000 3.107 224 T HA 0.034 4.384 4.350 -0.000 0.000 0.249 224 T C 1.439 176.150 174.700 0.017 0.000 1.096 224 T CA 0.220 62.333 62.100 0.021 0.000 1.012 224 T CB 0.233 69.109 68.868 0.013 0.000 0.977 224 T HN 0.414 nan 8.240 nan 0.000 0.527 225 Q N 0.773 120.583 119.800 0.017 0.000 2.534 225 Q HA 0.265 4.605 4.340 -0.000 0.000 0.207 225 Q C 0.013 176.025 176.000 0.020 0.000 0.735 225 Q CA -0.522 55.290 55.803 0.015 0.000 0.904 225 Q CB 0.248 28.992 28.738 0.010 0.000 1.294 225 Q HN 0.566 nan 8.270 nan 0.000 0.553 226 Q N -0.530 119.283 119.800 0.022 0.000 2.340 226 Q HA 0.446 4.786 4.340 -0.000 0.000 0.276 226 Q C -0.411 175.608 176.000 0.033 0.000 1.048 226 Q CA -0.595 55.224 55.803 0.026 0.000 0.832 226 Q CB 2.078 30.829 28.738 0.022 0.000 1.373 226 Q HN 0.038 nan 8.270 nan 0.000 0.409 227 E N 1.729 121.953 120.200 0.041 0.000 2.102 227 E HA 0.165 4.515 4.350 -0.000 0.000 0.190 227 E C -0.209 176.426 176.600 0.058 0.000 0.971 227 E CA 0.520 56.951 56.400 0.053 0.000 0.821 227 E CB 0.394 30.133 29.700 0.066 0.000 0.777 227 E HN 0.704 nan 8.360 nan 0.000 0.460 228 I N 2.904 123.505 120.570 0.051 0.000 2.337 228 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 228 I C -2.031 174.108 176.117 0.037 0.000 1.046 228 I CA -2.060 59.269 61.300 0.049 0.000 1.324 228 I CB 0.934 38.959 38.000 0.043 0.000 1.409 228 I HN -0.008 nan 8.210 nan 0.000 0.494 229 P HA 0.173 nan 4.420 nan 0.000 0.274 229 P C -0.812 176.500 177.300 0.020 0.000 1.246 229 P CA -0.650 62.467 63.100 0.028 0.000 0.795 229 P CB 0.513 32.232 31.700 0.032 0.000 1.006 230 N N -0.197 118.511 118.700 0.013 0.000 2.514 230 N HA 0.352 5.092 4.740 -0.000 0.000 0.277 230 N C 0.161 175.675 175.510 0.006 0.000 1.126 230 N CA -0.362 52.693 53.050 0.009 0.000 0.978 230 N CB 0.361 38.851 38.487 0.005 0.000 1.106 230 N HN 0.351 nan 8.380 nan 0.000 0.461 231 A N 2.710 125.533 122.820 0.005 0.000 2.543 231 A HA 0.111 4.431 4.320 -0.000 0.000 0.258 231 A C 0.884 178.468 177.584 0.000 0.000 1.391 231 A CA 0.170 52.209 52.037 0.003 0.000 1.066 231 A CB -0.455 18.546 19.000 0.002 0.000 0.972 231 A HN 0.817 nan 8.150 nan 0.000 0.560 232 E N -2.213 117.987 120.200 -0.000 0.000 2.714 232 E HA -0.044 4.306 4.350 -0.000 0.000 0.240 232 E C 1.269 177.867 176.600 -0.004 0.000 1.102 232 E CA 1.067 57.466 56.400 -0.002 0.000 1.758 232 E CB -0.115 29.583 29.700 -0.003 0.000 2.849 232 E HN 0.433 nan 8.360 nan 0.000 1.071 233 T N 1.795 116.346 114.554 -0.005 0.000 2.915 233 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 233 T C 1.943 176.639 174.700 -0.006 0.000 1.071 233 T CA 0.952 63.046 62.100 -0.010 0.000 1.132 233 T CB -0.041 68.820 68.868 -0.012 0.000 0.878 233 T HN 0.092 nan 8.240 nan 0.000 0.479 234 M N 1.183 120.783 119.600 -0.000 0.000 2.086 234 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 234 M C 3.039 179.342 176.300 0.005 0.000 1.067 234 M CA 2.097 57.400 55.300 0.004 0.000 1.116 234 M CB -0.449 32.154 32.600 0.006 0.000 1.348 234 M HN 0.381 nan 8.290 nan 0.000 0.407 235 K N -0.189 120.212 120.400 0.002 0.000 2.097 235 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 235 K C 1.597 178.203 176.600 0.010 0.000 1.050 235 K CA 1.792 58.081 56.287 0.002 0.000 0.938 235 K CB -0.994 31.505 32.500 -0.002 0.000 0.718 235 K HN 0.395 nan 8.250 nan 0.000 0.442 236 Q N 0.145 119.950 119.800 0.007 0.000 2.079 236 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 236 Q C 2.327 178.345 176.000 0.030 0.000 0.974 236 Q CA 2.451 58.262 55.803 0.013 0.000 0.840 236 Q CB -0.347 28.384 28.738 -0.012 0.000 0.898 236 Q HN 0.637 nan 8.270 nan 0.000 0.430 237 T N 0.120 114.681 114.554 0.012 0.000 2.777 237 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 237 T C 1.466 176.206 174.700 0.066 0.000 1.040 237 T CA 1.277 63.393 62.100 0.028 0.000 1.141 237 T CB -0.212 68.660 68.868 0.007 0.000 0.868 237 T HN 0.399 nan 8.240 nan 0.000 0.444 238 E N 0.665 120.889 120.200 0.040 0.000 2.051 238 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 238 E C 2.397 179.018 176.600 0.036 0.000 0.991 238 E CA 1.100 57.519 56.400 0.031 0.000 0.799 238 E CB -0.137 29.570 29.700 0.012 0.000 0.748 238 E HN 0.342 nan 8.360 nan 0.000 0.449 239 S N -0.808 114.917 115.700 0.042 0.000 2.423 239 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 239 S C 1.873 176.509 174.600 0.059 0.000 1.014 239 S CA 0.717 58.938 58.200 0.035 0.000 0.965 239 S CB -0.276 62.943 63.200 0.032 0.000 0.785 239 S HN 0.414 nan 8.310 nan 0.000 0.495 240 H N 0.277 119.340 119.070 -0.012 0.000 2.363 240 H HA 0.053 4.609 4.556 -0.000 0.000 0.301 240 H C 2.258 177.580 175.328 -0.010 0.000 1.074 240 H CA 1.329 57.370 56.048 -0.010 0.000 1.354 240 H CB -0.159 29.599 29.762 -0.007 0.000 1.397 240 H HN 0.521 nan 8.280 nan 0.000 0.516 241 A N 0.296 123.167 122.820 0.084 0.000 1.968 241 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 241 A C 2.698 180.276 177.584 -0.010 0.000 1.169 241 A CA 1.023 53.079 52.037 0.032 0.000 0.638 241 A CB -0.641 18.386 19.000 0.045 0.000 0.812 241 A HN 0.249 nan 8.150 nan 0.000 0.446 242 V N 0.373 120.279 119.914 -0.013 0.000 2.343 242 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 242 V C 3.196 179.262 176.094 -0.047 0.000 1.051 242 V CA 2.598 64.882 62.300 -0.027 0.000 1.036 242 V CB -1.130 30.676 31.823 -0.028 0.000 0.654 242 V HN 0.724 nan 8.190 nan 0.000 0.451 243 K N -0.064 120.292 120.400 -0.073 0.000 2.103 243 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 243 K C 1.892 178.438 176.600 -0.091 0.000 1.048 243 K CA 2.123 58.353 56.287 -0.095 0.000 0.930 243 K CB -0.853 31.558 32.500 -0.149 0.000 0.716 243 K HN 0.567 nan 8.250 nan 0.000 0.444 244 I N -0.197 120.317 120.570 -0.093 0.000 2.202 244 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 244 I C 2.421 178.509 176.117 -0.047 0.000 1.091 244 I CA 0.913 62.170 61.300 -0.071 0.000 1.368 244 I CB -0.048 37.917 38.000 -0.058 0.000 1.058 244 I HN 0.191 nan 8.210 nan 0.000 0.410 245 V N 0.268 120.161 119.914 -0.035 0.000 2.626 245 V HA -0.179 3.941 4.120 -0.000 0.000 0.252 245 V C 2.262 178.340 176.094 -0.027 0.000 1.067 245 V CA 1.514 63.800 62.300 -0.024 0.000 1.081 245 V CB 0.177 31.993 31.823 -0.011 0.000 0.686 245 V HN 0.224 nan 8.190 nan 0.000 0.468 246 V N -0.302 119.592 119.914 -0.033 0.000 2.407 246 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 246 V C 2.469 178.542 176.094 -0.034 0.000 1.041 246 V CA 1.890 64.171 62.300 -0.031 0.000 1.040 246 V CB -0.504 31.300 31.823 -0.033 0.000 0.671 246 V HN 0.592 nan 8.190 nan 0.000 0.455 247 E N 1.126 121.301 120.200 -0.041 0.000 2.106 247 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 247 E C 2.102 178.678 176.600 -0.040 0.000 0.984 247 E CA 1.583 57.958 56.400 -0.042 0.000 0.806 247 E CB -0.413 29.257 29.700 -0.050 0.000 0.750 247 E HN 0.503 nan 8.360 nan 0.000 0.458 248 A N 0.503 123.299 122.820 -0.040 0.000 1.969 248 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 248 A C 2.376 179.937 177.584 -0.038 0.000 1.169 248 A CA 1.643 53.656 52.037 -0.041 0.000 0.635 248 A CB -0.759 18.218 19.000 -0.039 0.000 0.810 248 A HN 0.345 nan 8.150 nan 0.000 0.445 249 A N -0.085 122.714 122.820 -0.034 0.000 1.969 249 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 249 A C 2.191 179.755 177.584 -0.033 0.000 1.169 249 A CA 1.372 53.389 52.037 -0.033 0.000 0.635 249 A CB -0.408 18.574 19.000 -0.029 0.000 0.810 249 A HN 0.553 nan 8.150 nan 0.000 0.445 250 R N -0.731 119.750 120.500 -0.031 0.000 2.096 250 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 250 R C 2.223 178.505 176.300 -0.030 0.000 1.127 250 R CA 1.504 57.587 56.100 -0.029 0.000 0.968 250 R CB -0.228 30.055 30.300 -0.028 0.000 0.861 250 R HN 0.443 nan 8.270 nan 0.000 0.440 251 R N 0.090 120.569 120.500 -0.035 0.000 2.236 251 R HA 0.034 4.374 4.340 -0.000 0.000 0.208 251 R C 1.615 177.892 176.300 -0.038 0.000 1.036 251 R CA 0.653 56.731 56.100 -0.037 0.000 1.001 251 R CB 0.142 30.415 30.300 -0.045 0.000 0.896 251 R HN 0.201 nan 8.270 nan 0.000 0.464 252 L N -0.030 121.170 121.223 -0.038 0.000 2.590 252 L HA 0.177 4.517 4.340 -0.000 0.000 0.227 252 L C 0.601 177.451 176.870 -0.034 0.000 1.099 252 L CA -0.150 54.668 54.840 -0.038 0.000 0.872 252 L CB 0.292 42.327 42.059 -0.041 0.000 1.088 252 L HN 0.045 nan 8.230 nan 0.000 0.479 253 L N 0.000 121.203 121.223 -0.033 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 253 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502