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 2pgw_1_B DATA FIRST_RESID 4 DATA SEQUENCE VKISNVRVRP LVLPLKQPYH WSYGIRESFA VNLIEIEADD GTVGIGECTV DATA SEQUENCE APDQTGTAAI LYRLAKHLVG HSPHDVAPLI ARIFHQEYLG HGANIXRAAN DATA SEQUENCE QIFSGIDXAX WDLQGKLAGL PVHQLLGGAH RKAVGYFYFL QGETAEELAR DATA SEQUENCE DAAVGHAQGE RVFYLKVGRG EKLDLEITAA VRGEIGDARL RLDANEGWSV DATA SEQUENCE HDAINXCRKL EKYDIEFIEQ PTVSWSIPAX AHVREKVGIP IVADQAAFTL DATA SEQUENCE YDVYEICRQR AADXICIGPR EIGGIQPXXK AAAVAEAAGL KICIHSSFTT DATA SEQUENCE GITTCAEHHI GLAIPNLDDG NQIXWQLVQE DIVSSPDLTP KNGWLDAFRK DATA SEQUENCE PGLGFQLAED LVAEGEGRYA AS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.098 176.094 0.007 0.000 1.182 4 V CA 0.000 62.308 62.300 0.014 0.000 1.235 4 V CB 0.000 31.835 31.823 0.020 0.000 1.184 5 K N 5.726 126.119 120.400 -0.012 0.000 2.395 5 K HA 0.668 4.999 4.320 0.018 0.000 0.247 5 K C -0.797 175.782 176.600 -0.034 0.000 0.973 5 K CA -0.965 55.309 56.287 -0.022 0.000 0.828 5 K CB 2.712 35.192 32.500 -0.032 0.000 1.272 5 K HN 0.665 nan 8.250 nan 0.000 0.439 6 I N 2.050 122.600 120.570 -0.034 0.000 2.533 6 I HA -0.114 4.067 4.170 0.018 0.000 0.284 6 I C 1.367 177.462 176.117 -0.036 0.000 1.109 6 I CA 0.442 61.723 61.300 -0.033 0.000 1.412 6 I CB 0.929 38.919 38.000 -0.016 0.000 1.396 6 I HN 0.799 nan 8.210 nan 0.000 0.543 7 S N 3.998 119.681 115.700 -0.028 0.000 2.502 7 S HA 0.220 4.701 4.470 0.018 0.000 0.228 7 S C 0.367 174.957 174.600 -0.016 0.000 1.061 7 S CA -0.172 58.012 58.200 -0.026 0.000 0.935 7 S CB 0.161 63.349 63.200 -0.020 0.000 0.809 7 S HN 0.732 nan 8.310 nan 0.000 0.510 8 N N -0.168 118.529 118.700 -0.005 0.000 2.610 8 N HA 0.665 5.416 4.740 0.018 0.000 0.264 8 N C -1.744 173.781 175.510 0.024 0.000 1.348 8 N CA -0.615 52.443 53.050 0.013 0.000 0.819 8 N CB 2.573 41.074 38.487 0.024 0.000 1.521 8 N HN 0.289 nan 8.380 nan 0.000 0.497 9 V N -1.979 117.965 119.914 0.050 0.000 2.888 9 V HA 0.857 4.988 4.120 0.018 0.000 0.309 9 V C -1.066 175.121 176.094 0.154 0.000 1.114 9 V CA -0.971 61.373 62.300 0.072 0.000 0.940 9 V CB 1.918 33.761 31.823 0.034 0.000 1.021 9 V HN 0.861 nan 8.190 nan 0.000 0.426 10 R N 2.205 122.790 120.500 0.142 0.000 2.651 10 R HA 0.898 5.248 4.340 0.018 0.000 0.278 10 R C -2.094 174.280 176.300 0.124 0.000 1.010 10 R CA -0.813 55.379 56.100 0.154 0.000 0.896 10 R CB 2.324 32.672 30.300 0.080 0.000 1.211 10 R HN 0.539 nan 8.270 nan 0.000 0.456 11 V N 2.935 122.911 119.914 0.103 0.000 2.459 11 V HA 0.500 4.631 4.120 0.018 0.000 0.295 11 V C -0.132 175.942 176.094 -0.033 0.000 1.029 11 V CA -0.823 61.506 62.300 0.049 0.000 0.874 11 V CB 1.533 33.404 31.823 0.079 0.000 0.985 11 V HN 0.699 nan 8.190 nan 0.000 0.438 12 R N 4.889 125.362 120.500 -0.044 0.000 2.412 12 R HA 0.399 4.750 4.340 0.018 0.000 0.304 12 R C -2.911 173.299 176.300 -0.149 0.000 1.066 12 R CA -1.728 54.325 56.100 -0.078 0.000 0.923 12 R CB 1.847 32.129 30.300 -0.030 0.000 1.156 12 R HN 0.428 nan 8.270 nan 0.000 0.513 13 P HA 0.122 nan 4.420 nan 0.000 0.276 13 P C -0.719 176.373 177.300 -0.346 0.000 1.243 13 P CA 0.085 62.857 63.100 -0.546 0.000 0.768 13 P CB 0.762 31.610 31.700 -1.421 0.000 0.856 14 L N 2.811 123.936 121.223 -0.162 0.000 2.341 14 L HA 0.702 5.053 4.340 0.018 0.000 0.267 14 L C -0.530 176.374 176.870 0.058 0.000 1.009 14 L CA -1.258 53.576 54.840 -0.011 0.000 0.819 14 L CB 2.267 44.329 42.059 0.005 0.000 1.323 14 L HN -0.005 nan 8.230 nan 0.000 0.425 15 V N 3.167 123.139 119.914 0.097 0.000 2.525 15 V HA 0.478 4.609 4.120 0.018 0.000 0.299 15 V C -0.513 175.610 176.094 0.048 0.000 1.034 15 V CA -0.306 62.052 62.300 0.097 0.000 0.863 15 V CB 2.051 33.944 31.823 0.115 0.000 0.999 15 V HN 0.472 nan 8.190 nan 0.000 0.423 16 L N 6.777 128.012 121.223 0.021 0.000 2.349 16 L HA 0.563 4.914 4.340 0.018 0.000 0.278 16 L C -2.663 174.103 176.870 -0.173 0.000 0.996 16 L CA -1.856 52.957 54.840 -0.045 0.000 0.825 16 L CB 2.364 44.419 42.059 -0.006 0.000 1.243 16 L HN 0.379 nan 8.230 nan 0.000 0.412 17 P HA 0.183 nan 4.420 nan 0.000 0.269 17 P C -0.644 176.502 177.300 -0.258 0.000 1.215 17 P CA -0.055 62.939 63.100 -0.177 0.000 0.780 17 P CB 0.683 32.324 31.700 -0.098 0.000 0.898 18 L N 2.349 123.401 121.223 -0.286 0.000 2.387 18 L HA 0.319 4.670 4.340 0.018 0.000 0.266 18 L C 1.753 178.535 176.870 -0.147 0.000 1.059 18 L CA -0.618 54.049 54.840 -0.289 0.000 0.801 18 L CB 0.665 42.532 42.059 -0.320 0.000 1.223 18 L HN 0.377 nan 8.230 nan 0.000 0.456 19 K N 0.149 120.483 120.400 -0.110 0.000 2.057 19 K HA -0.113 4.218 4.320 0.018 0.000 0.206 19 K C 0.115 176.694 176.600 -0.036 0.000 1.050 19 K CA 1.225 57.476 56.287 -0.061 0.000 0.935 19 K CB 0.076 32.545 32.500 -0.051 0.000 0.715 19 K HN 0.591 nan 8.250 nan 0.000 0.439 20 Q N -0.260 119.527 119.800 -0.022 0.000 2.511 20 Q HA 0.399 4.750 4.340 0.018 0.000 0.289 20 Q C -3.049 172.964 176.000 0.023 0.000 1.021 20 Q CA -2.411 53.396 55.803 0.007 0.000 0.785 20 Q CB 1.445 30.202 28.738 0.031 0.000 1.472 20 Q HN -0.275 nan 8.270 nan 0.000 0.411 21 P HA -0.090 nan 4.420 nan 0.000 0.264 21 P C -1.726 175.608 177.300 0.056 0.000 1.183 21 P CA 0.385 63.477 63.100 -0.013 0.000 0.763 21 P CB 0.021 31.673 31.700 -0.082 0.000 0.807 22 Y N 3.396 123.648 120.300 -0.080 0.000 2.342 22 Y HA 0.292 4.850 4.550 0.014 0.000 0.338 22 Y C 0.060 175.980 175.900 0.033 0.000 0.965 22 Y CA -0.682 57.425 58.100 0.012 0.000 1.159 22 Y CB 0.377 38.802 38.460 -0.059 0.000 1.157 22 Y HN 0.440 nan 8.280 nan 0.000 0.486 23 H N 6.066 124.988 119.070 -0.247 0.000 2.646 23 H HA 0.231 4.799 4.556 0.021 0.000 0.325 23 H C -0.491 174.845 175.328 0.014 0.000 1.075 23 H CA 0.211 56.223 56.048 -0.060 0.000 1.421 23 H CB 0.379 30.073 29.762 -0.114 0.000 1.461 23 H HN 0.707 nan 8.280 nan 0.000 0.525 24 W N 0.722 122.015 121.300 -0.013 0.000 3.039 24 W HA 0.310 5.006 4.660 0.060 0.000 0.354 24 W C 0.334 176.868 176.519 0.026 0.000 1.206 24 W CA -1.278 56.097 57.345 0.051 0.000 1.134 24 W CB 0.351 29.912 29.460 0.168 0.000 1.493 24 W HN 0.433 nan 8.180 nan 0.000 0.591 25 S N 0.392 116.086 115.700 -0.011 0.000 2.407 25 S HA -0.260 4.221 4.470 0.018 0.000 0.235 25 S C 0.512 174.481 174.600 -1.053 0.000 1.036 25 S CA 1.752 59.691 58.200 -0.436 0.000 1.013 25 S CB -0.540 62.495 63.200 -0.275 0.000 0.820 25 S HN 0.400 nan 8.310 nan 0.000 0.476 26 Y N 1.205 120.719 120.300 -1.311 0.000 2.685 26 Y HA 0.500 5.030 4.550 -0.033 0.000 0.339 26 Y C 1.246 176.524 175.900 -1.038 0.000 0.961 26 Y CA -0.089 57.276 58.100 -1.225 0.000 1.330 26 Y CB 0.192 37.841 38.460 -1.351 0.000 1.269 26 Y HN 0.317 nan 8.280 nan 0.000 0.566 27 G N 0.502 108.928 108.800 -0.623 0.000 2.662 27 G HA2 -0.227 3.744 3.960 0.018 0.000 0.236 27 G HA3 -0.227 3.744 3.960 0.018 0.000 0.236 27 G C -0.693 174.179 174.900 -0.047 0.000 1.212 27 G CA -0.409 44.546 45.100 -0.240 0.000 0.968 27 G HN 0.140 nan 8.290 nan 0.000 0.576 28 I N 0.958 121.605 120.570 0.128 0.000 2.608 28 I HA 0.601 4.782 4.170 0.018 0.000 0.295 28 I C 0.264 176.568 176.117 0.311 0.000 1.049 28 I CA -0.715 60.662 61.300 0.129 0.000 1.063 28 I CB 2.226 40.164 38.000 -0.104 0.000 1.248 28 I HN 0.589 nan 8.210 nan 0.000 0.424 29 R N 4.971 125.590 120.500 0.199 0.000 2.337 29 R HA 0.346 4.697 4.340 0.018 0.000 0.319 29 R C -0.118 176.171 176.300 -0.017 0.000 0.954 29 R CA -0.317 55.806 56.100 0.038 0.000 0.840 29 R CB 0.983 31.165 30.300 -0.197 0.000 1.164 29 R HN 0.681 nan 8.270 nan 0.000 0.472 30 E N 1.700 121.877 120.200 -0.039 0.000 2.474 30 E HA 0.051 4.412 4.350 0.018 0.000 0.195 30 E C -0.423 176.085 176.600 -0.153 0.000 1.039 30 E CA 0.079 56.434 56.400 -0.075 0.000 0.881 30 E CB 0.671 30.345 29.700 -0.044 0.000 0.970 30 E HN 0.676 nan 8.360 nan 0.000 0.486 31 S N -0.257 115.320 115.700 -0.205 0.000 2.645 31 S HA 0.494 4.975 4.470 0.018 0.000 0.268 31 S C -1.289 173.166 174.600 -0.241 0.000 1.110 31 S CA -1.164 56.840 58.200 -0.328 0.000 0.823 31 S CB 0.708 63.800 63.200 -0.180 0.000 1.091 31 S HN 0.118 nan 8.310 nan 0.000 0.466 32 F N -0.852 119.033 119.950 -0.108 0.000 2.726 32 F HA 1.040 5.575 4.527 0.014 0.000 0.324 32 F C -0.347 175.423 175.800 -0.049 0.000 1.140 32 F CA -1.086 56.847 58.000 -0.111 0.000 0.964 32 F CB 0.915 39.816 39.000 -0.166 0.000 1.399 32 F HN 1.099 nan 8.300 nan 0.000 0.491 33 A N 0.418 123.410 122.820 0.287 0.000 2.423 33 A HA 0.959 5.290 4.320 0.018 0.000 0.304 33 A C -1.120 176.510 177.584 0.076 0.000 1.104 33 A CA -0.387 51.746 52.037 0.160 0.000 0.757 33 A CB 1.726 20.791 19.000 0.108 0.000 1.313 33 A HN 1.882 nan 8.150 nan 0.000 0.423 34 V N -1.138 118.797 119.914 0.034 0.000 3.049 34 V HA 0.688 4.819 4.120 0.018 0.000 0.309 34 V C -1.369 174.696 176.094 -0.049 0.000 1.148 34 V CA -1.182 61.110 62.300 -0.014 0.000 0.990 34 V CB 2.204 34.021 31.823 -0.010 0.000 1.039 34 V HN 0.685 nan 8.190 nan 0.000 0.430 35 N N 3.004 121.673 118.700 -0.052 0.000 2.511 35 N HA 0.575 5.326 4.740 0.018 0.000 0.249 35 N C -0.604 174.887 175.510 -0.031 0.000 0.971 35 N CA -0.258 52.751 53.050 -0.068 0.000 0.938 35 N CB 1.550 40.001 38.487 -0.061 0.000 1.131 35 N HN 0.760 nan 8.380 nan 0.000 0.505 36 L N 1.795 123.000 121.223 -0.029 0.000 2.439 36 L HA 0.367 4.718 4.340 0.018 0.000 0.269 36 L C 0.222 177.108 176.870 0.027 0.000 1.179 36 L CA -0.425 54.418 54.840 0.005 0.000 0.828 36 L CB 0.554 42.618 42.059 0.008 0.000 1.106 36 L HN 0.373 nan 8.230 nan 0.000 0.467 37 I N 2.111 122.713 120.570 0.053 0.000 2.447 37 I HA 0.283 4.464 4.170 0.018 0.000 0.287 37 I C -0.803 175.361 176.117 0.078 0.000 1.023 37 I CA -0.088 61.255 61.300 0.071 0.000 1.083 37 I CB 1.631 39.677 38.000 0.078 0.000 1.245 37 I HN 0.537 nan 8.210 nan 0.000 0.434 38 E N 8.143 128.386 120.200 0.073 0.000 2.176 38 E HA 0.510 4.871 4.350 0.018 0.000 0.267 38 E C -1.056 175.575 176.600 0.052 0.000 0.893 38 E CA -0.594 55.844 56.400 0.064 0.000 0.761 38 E CB 2.297 32.031 29.700 0.058 0.000 1.133 38 E HN 0.506 nan 8.360 nan 0.000 0.409 39 I N 2.425 123.017 120.570 0.035 0.000 2.355 39 I HA 0.207 4.388 4.170 0.018 0.000 0.288 39 I C -0.000 176.115 176.117 -0.002 0.000 0.999 39 I CA -0.473 60.837 61.300 0.017 0.000 1.163 39 I CB 1.300 39.302 38.000 0.004 0.000 1.316 39 I HN 0.481 nan 8.210 nan 0.000 0.454 40 E N 5.317 125.517 120.200 -0.001 0.000 2.175 40 E HA 0.669 5.030 4.350 0.018 0.000 0.278 40 E C -0.772 175.815 176.600 -0.021 0.000 0.969 40 E CA -0.624 55.769 56.400 -0.011 0.000 0.796 40 E CB 1.717 31.417 29.700 -0.001 0.000 1.104 40 E HN 0.725 nan 8.360 nan 0.000 0.395 41 A N 3.159 125.961 122.820 -0.031 0.000 2.279 41 A HA 0.166 4.497 4.320 0.018 0.000 0.303 41 A C 0.459 178.029 177.584 -0.025 0.000 1.108 41 A CA -0.217 51.799 52.037 -0.035 0.000 0.830 41 A CB 0.517 19.490 19.000 -0.045 0.000 1.106 41 A HN 0.868 nan 8.150 nan 0.000 0.493 42 D N 0.079 120.465 120.400 -0.023 0.000 2.351 42 D HA -0.172 4.478 4.640 0.018 0.000 0.216 42 D C 0.640 176.930 176.300 -0.016 0.000 0.968 42 D CA 1.295 55.284 54.000 -0.019 0.000 0.899 42 D CB -0.052 40.736 40.800 -0.019 0.000 0.907 42 D HN 0.588 nan 8.370 nan 0.000 0.514 43 D N -0.975 119.415 120.400 -0.017 0.000 2.328 43 D HA 0.121 4.772 4.640 0.018 0.000 0.221 43 D C 1.677 177.967 176.300 -0.016 0.000 1.072 43 D CA 0.544 54.535 54.000 -0.014 0.000 0.850 43 D CB -0.060 40.732 40.800 -0.013 0.000 0.922 43 D HN 0.349 nan 8.370 nan 0.000 0.516 44 G N 0.059 108.849 108.800 -0.017 0.000 2.241 44 G HA2 -0.268 3.703 3.960 0.018 0.000 0.244 44 G HA3 -0.268 3.703 3.960 0.018 0.000 0.244 44 G C 0.503 175.390 174.900 -0.021 0.000 0.998 44 G CA 0.292 45.382 45.100 -0.016 0.000 0.621 44 G HN 0.457 nan 8.290 nan 0.000 0.519 45 T N 1.093 115.630 114.554 -0.028 0.000 2.916 45 T HA 0.460 4.821 4.350 0.018 0.000 0.303 45 T C 0.196 174.873 174.700 -0.039 0.000 1.025 45 T CA 0.456 62.533 62.100 -0.037 0.000 1.142 45 T CB 2.270 71.111 68.868 -0.044 0.000 0.947 45 T HN 0.696 nan 8.240 nan 0.000 0.544 46 V N 2.485 122.373 119.914 -0.043 0.000 2.483 46 V HA 0.633 4.764 4.120 0.018 0.000 0.297 46 V C 0.658 176.724 176.094 -0.046 0.000 1.027 46 V CA -1.025 61.255 62.300 -0.033 0.000 0.855 46 V CB 1.826 33.641 31.823 -0.014 0.000 0.995 46 V HN 1.054 nan 8.190 nan 0.000 0.424 47 G N 4.640 113.419 108.800 -0.035 0.000 2.377 47 G HA2 0.742 4.713 3.960 0.018 0.000 0.299 47 G HA3 0.742 4.713 3.960 0.018 0.000 0.299 47 G C -0.810 174.109 174.900 0.032 0.000 1.150 47 G CA -0.408 44.675 45.100 -0.029 0.000 0.847 47 G HN 0.617 nan 8.290 nan 0.000 0.501 48 I N 1.367 121.989 120.570 0.085 0.000 2.498 48 I HA 0.634 4.815 4.170 0.018 0.000 0.290 48 I C 0.560 176.848 176.117 0.285 0.000 1.032 48 I CA -0.651 60.771 61.300 0.204 0.000 1.073 48 I CB 2.396 40.592 38.000 0.327 0.000 1.251 48 I HN 0.668 nan 8.210 nan 0.000 0.426 49 G N 4.235 113.147 108.800 0.186 0.000 3.022 49 G HA2 0.839 4.810 3.960 0.018 0.000 0.284 49 G HA3 0.839 4.810 3.960 0.018 0.000 0.284 49 G C -1.700 173.250 174.900 0.083 0.000 1.375 49 G CA -0.444 44.747 45.100 0.152 0.000 0.902 49 G HN 0.680 nan 8.290 nan 0.000 0.538 50 E N -2.203 118.027 120.200 0.050 0.000 2.412 50 E HA 0.589 4.950 4.350 0.018 0.000 0.279 50 E C -1.656 174.948 176.600 0.006 0.000 0.984 50 E CA -0.890 55.518 56.400 0.014 0.000 0.788 50 E CB 1.596 31.284 29.700 -0.021 0.000 1.277 50 E HN 0.513 nan 8.360 nan 0.000 0.455 51 C N 1.191 120.488 119.300 -0.006 0.000 2.707 51 C HA 0.695 5.166 4.460 0.018 0.000 0.313 51 C C 0.315 175.287 174.990 -0.030 0.000 1.209 51 C CA -0.394 58.618 59.018 -0.011 0.000 1.635 51 C CB 1.511 29.253 27.740 0.004 0.000 2.206 51 C HN 0.856 nan 8.230 nan 0.000 0.485 52 T N -0.506 114.027 114.554 -0.035 0.000 2.828 52 T HA 0.375 4.736 4.350 0.018 0.000 0.290 52 T C 0.767 175.462 174.700 -0.008 0.000 1.019 52 T CA -0.037 62.038 62.100 -0.042 0.000 1.031 52 T CB 0.752 69.592 68.868 -0.046 0.000 1.001 52 T HN 1.047 nan 8.240 nan 0.000 0.531 53 V N -2.736 117.180 119.914 0.003 0.000 3.604 53 V HA 0.607 4.738 4.120 0.018 0.000 0.277 53 V C 1.170 177.290 176.094 0.043 0.000 1.399 53 V CA -0.033 62.279 62.300 0.021 0.000 1.034 53 V CB -1.097 30.738 31.823 0.019 0.000 0.824 53 V HN 1.171 nan 8.190 nan 0.000 0.439 54 A N 3.007 125.857 122.820 0.051 0.000 2.555 54 A HA 0.375 4.706 4.320 0.018 0.000 0.233 54 A C -0.467 177.159 177.584 0.071 0.000 1.060 54 A CA 0.254 52.331 52.037 0.067 0.000 0.759 54 A CB -0.335 18.717 19.000 0.085 0.000 0.995 54 A HN 0.504 nan 8.150 nan 0.000 0.506 55 P HA 0.115 nan 4.420 nan 0.000 0.251 55 P C -0.462 176.876 177.300 0.064 0.000 1.223 55 P CA 0.810 63.952 63.100 0.069 0.000 0.796 55 P CB 0.149 31.889 31.700 0.066 0.000 1.068 56 D N -0.668 119.770 120.400 0.063 0.000 2.613 56 D HA 0.063 4.714 4.640 0.018 0.000 0.230 56 D C 0.983 177.328 176.300 0.075 0.000 1.365 56 D CA -0.445 53.596 54.000 0.069 0.000 0.976 56 D CB 1.314 42.151 40.800 0.062 0.000 1.415 56 D HN -0.286 nan 8.370 nan 0.000 0.589 57 Q N 1.758 121.615 119.800 0.094 0.000 2.077 57 Q HA -0.193 4.158 4.340 0.018 0.000 0.206 57 Q C 1.004 177.060 176.000 0.093 0.000 0.989 57 Q CA 2.339 58.195 55.803 0.089 0.000 0.853 57 Q CB 0.134 28.952 28.738 0.134 0.000 0.907 57 Q HN 0.602 nan 8.270 nan 0.000 0.418 58 T N -0.374 114.284 114.554 0.173 0.000 2.708 58 T HA -0.120 4.241 4.350 0.018 0.000 0.266 58 T C 1.614 176.369 174.700 0.092 0.000 1.037 58 T CA 1.223 63.429 62.100 0.176 0.000 1.146 58 T CB -0.759 68.219 68.868 0.183 0.000 0.865 58 T HN 0.612 nan 8.240 nan 0.000 0.435 59 G N 1.591 110.436 108.800 0.075 0.000 2.418 59 G HA2 -0.238 3.733 3.960 0.018 0.000 0.217 59 G HA3 -0.238 3.733 3.960 0.018 0.000 0.217 59 G C 1.851 176.781 174.900 0.049 0.000 1.158 59 G CA 1.679 46.812 45.100 0.055 0.000 0.771 59 G HN 0.618 nan 8.290 nan 0.000 0.545 60 T N -1.047 113.536 114.554 0.048 0.000 2.951 60 T HA 0.312 4.673 4.350 0.018 0.000 0.268 60 T C 2.497 177.216 174.700 0.032 0.000 1.073 60 T CA 1.444 63.569 62.100 0.041 0.000 1.134 60 T CB -0.136 68.755 68.868 0.039 0.000 0.884 60 T HN 0.308 nan 8.240 nan 0.000 0.479 61 A N 1.784 124.616 122.820 0.020 0.000 1.898 61 A HA 0.433 4.764 4.320 0.018 0.000 0.216 61 A C 2.801 180.419 177.584 0.056 0.000 1.181 61 A CA 1.525 53.565 52.037 0.004 0.000 0.620 61 A CB -1.328 17.635 19.000 -0.063 0.000 0.819 61 A HN 0.699 nan 8.150 nan 0.000 0.442 62 A N -0.042 122.814 122.820 0.061 0.000 1.933 62 A HA -0.070 4.261 4.320 0.018 0.000 0.218 62 A C 2.109 179.758 177.584 0.108 0.000 1.175 62 A CA 1.498 53.591 52.037 0.093 0.000 0.628 62 A CB -0.573 18.466 19.000 0.065 0.000 0.814 62 A HN 0.492 nan 8.150 nan 0.000 0.444 63 I N -0.884 119.726 120.570 0.066 0.000 2.252 63 I HA -0.215 3.966 4.170 0.018 0.000 0.245 63 I C 2.421 178.569 176.117 0.053 0.000 1.102 63 I CA 1.174 62.500 61.300 0.043 0.000 1.385 63 I CB -0.233 37.786 38.000 0.032 0.000 1.064 63 I HN 0.408 nan 8.210 nan 0.000 0.414 64 L N 0.114 121.375 121.223 0.063 0.000 2.046 64 L HA -0.271 4.080 4.340 0.018 0.000 0.208 64 L C 2.456 179.391 176.870 0.108 0.000 1.077 64 L CA 1.927 56.804 54.840 0.063 0.000 0.747 64 L CB -0.936 41.158 42.059 0.058 0.000 0.896 64 L HN 0.219 nan 8.230 nan 0.000 0.432 65 Y N 0.511 120.818 120.300 0.013 0.000 2.145 65 Y HA -0.251 4.309 4.550 0.018 0.000 0.286 65 Y C 2.925 178.840 175.900 0.026 0.000 1.145 65 Y CA 2.238 60.348 58.100 0.016 0.000 1.148 65 Y CB -0.331 38.132 38.460 0.004 0.000 0.981 65 Y HN 0.255 nan 8.280 nan 0.000 0.507 66 R N 0.073 120.573 120.500 -0.000 0.000 2.091 66 R HA -0.160 4.190 4.340 0.018 0.000 0.238 66 R C 2.154 178.457 176.300 0.006 0.000 1.136 66 R CA 2.023 58.083 56.100 -0.068 0.000 0.959 66 R CB -0.486 29.825 30.300 0.020 0.000 0.856 66 R HN 0.460 nan 8.270 nan 0.000 0.437 67 L N 0.044 121.319 121.223 0.087 0.000 2.056 67 L HA -0.068 4.283 4.340 0.018 0.000 0.207 67 L C 2.732 179.727 176.870 0.208 0.000 1.078 67 L CA 1.242 56.211 54.840 0.216 0.000 0.749 67 L CB -0.681 41.444 42.059 0.110 0.000 0.901 67 L HN 0.336 nan 8.230 nan 0.000 0.433 68 A N 0.173 123.034 122.820 0.069 0.000 1.972 68 A HA -0.180 4.151 4.320 0.018 0.000 0.219 68 A C 2.291 179.856 177.584 -0.033 0.000 1.169 68 A CA 1.326 53.389 52.037 0.043 0.000 0.635 68 A CB -0.324 18.691 19.000 0.025 0.000 0.810 68 A HN 0.309 nan 8.150 nan 0.000 0.446 69 K N -0.769 119.506 120.400 -0.209 0.000 2.211 69 K HA -0.167 4.164 4.320 0.018 0.000 0.204 69 K C 1.643 178.162 176.600 -0.135 0.000 1.047 69 K CA 1.253 57.378 56.287 -0.270 0.000 0.935 69 K CB -0.387 31.836 32.500 -0.462 0.000 0.728 69 K HN 0.630 nan 8.250 nan 0.000 0.452 70 H N 0.745 119.809 119.070 -0.011 0.000 2.489 70 H HA -0.066 4.501 4.556 0.018 0.000 0.293 70 H C 2.026 177.445 175.328 0.151 0.000 1.066 70 H CA 0.980 57.068 56.048 0.068 0.000 1.305 70 H CB 0.010 29.822 29.762 0.083 0.000 1.386 70 H HN 0.173 nan 8.280 nan 0.000 0.551 71 L N 0.503 121.856 121.223 0.216 0.000 2.313 71 L HA -0.027 4.324 4.340 0.018 0.000 0.214 71 L C 0.837 177.805 176.870 0.164 0.000 1.119 71 L CA -0.004 54.961 54.840 0.208 0.000 0.809 71 L CB -0.027 42.097 42.059 0.109 0.000 0.933 71 L HN -0.106 nan 8.230 nan 0.000 0.449 72 V N 1.426 121.373 119.914 0.055 0.000 2.557 72 V HA 0.136 4.267 4.120 0.018 0.000 0.301 72 V C 1.382 177.380 176.094 -0.159 0.000 1.026 72 V CA 1.161 63.438 62.300 -0.038 0.000 1.137 72 V CB 0.102 31.891 31.823 -0.058 0.000 0.917 72 V HN 0.638 nan 8.190 nan 0.000 0.484 73 G N 3.149 111.841 108.800 -0.179 0.000 2.176 73 G HA2 -0.181 3.790 3.960 0.018 0.000 0.253 73 G HA3 -0.181 3.790 3.960 0.018 0.000 0.253 73 G C 0.094 174.750 174.900 -0.407 0.000 0.979 73 G CA 0.104 45.027 45.100 -0.296 0.000 0.641 73 G HN 0.763 nan 8.290 nan 0.000 0.530 74 H N -0.220 118.843 119.070 -0.012 0.000 2.737 74 H HA 0.705 5.272 4.556 0.018 0.000 0.358 74 H C 0.158 175.467 175.328 -0.032 0.000 1.187 74 H CA 0.044 56.084 56.048 -0.014 0.000 1.221 74 H CB 1.471 31.229 29.762 -0.007 0.000 1.799 74 H HN 0.192 nan 8.280 nan 0.000 0.568 75 S N 0.792 116.562 115.700 0.116 0.000 2.545 75 S HA 0.123 4.604 4.470 0.018 0.000 0.275 75 S C -1.710 172.845 174.600 -0.075 0.000 1.299 75 S CA -1.218 56.998 58.200 0.026 0.000 1.048 75 S CB 0.593 63.834 63.200 0.069 0.000 0.938 75 S HN 0.346 nan 8.310 nan 0.000 0.496 76 P HA -0.009 nan 4.420 nan 0.000 0.226 76 P C 0.426 177.409 177.300 -0.528 0.000 1.153 76 P CA 0.867 63.740 63.100 -0.379 0.000 0.777 76 P CB 0.021 31.439 31.700 -0.470 0.000 0.794 77 H N -1.383 117.580 119.070 -0.178 0.000 2.533 77 H HA 0.145 4.712 4.556 0.018 0.000 0.271 77 H C 0.116 175.339 175.328 -0.174 0.000 1.000 77 H CA 0.591 56.515 56.048 -0.206 0.000 1.149 77 H CB 0.031 29.717 29.762 -0.126 0.000 1.375 77 H HN 0.164 nan 8.280 nan 0.000 0.582 78 D N 0.453 120.799 120.400 -0.091 0.000 2.593 78 D HA 0.001 4.652 4.640 0.018 0.000 0.241 78 D C 1.822 178.053 176.300 -0.115 0.000 1.257 78 D CA -0.081 53.876 54.000 -0.072 0.000 0.828 78 D CB 0.650 41.424 40.800 -0.044 0.000 1.049 78 D HN 0.056 nan 8.370 nan 0.000 0.490 79 V N 1.119 120.918 119.914 -0.192 0.000 2.278 79 V HA -0.350 3.781 4.120 0.018 0.000 0.251 79 V C 2.107 178.141 176.094 -0.100 0.000 1.062 79 V CA 2.701 64.890 62.300 -0.185 0.000 1.038 79 V CB -0.180 31.433 31.823 -0.350 0.000 0.646 79 V HN 0.276 nan 8.190 nan 0.000 0.447 80 A N 1.103 123.893 122.820 -0.051 0.000 1.845 80 A HA -0.054 4.277 4.320 0.018 0.000 0.215 80 A C 0.811 178.358 177.584 -0.061 0.000 1.195 80 A CA 1.884 53.906 52.037 -0.025 0.000 0.616 80 A CB -2.067 16.952 19.000 0.032 0.000 0.832 80 A HN 0.655 nan 8.150 nan 0.000 0.443 81 P HA -0.093 nan 4.420 nan 0.000 0.221 81 P C 1.557 178.811 177.300 -0.077 0.000 1.150 81 P CA 0.837 63.906 63.100 -0.053 0.000 0.800 81 P CB -0.124 31.551 31.700 -0.042 0.000 0.787 82 L N -0.688 120.475 121.223 -0.099 0.000 2.027 82 L HA -0.118 4.233 4.340 0.018 0.000 0.206 82 L C 2.843 179.656 176.870 -0.095 0.000 1.074 82 L CA 1.318 56.092 54.840 -0.111 0.000 0.745 82 L CB -0.746 41.250 42.059 -0.106 0.000 0.898 82 L HN -0.160 nan 8.230 nan 0.000 0.433 83 I N -0.238 120.239 120.570 -0.155 0.000 2.226 83 I HA -0.301 3.880 4.170 0.018 0.000 0.245 83 I C 2.776 178.691 176.117 -0.337 0.000 1.100 83 I CA 1.138 62.217 61.300 -0.368 0.000 1.374 83 I CB -0.446 37.209 38.000 -0.576 0.000 1.057 83 I HN 0.225 nan 8.210 nan 0.000 0.413 84 A N 0.759 123.476 122.820 -0.171 0.000 1.908 84 A HA -0.260 4.071 4.320 0.018 0.000 0.218 84 A C 2.449 180.093 177.584 0.099 0.000 1.181 84 A CA 1.883 53.912 52.037 -0.013 0.000 0.627 84 A CB -0.639 18.358 19.000 -0.004 0.000 0.818 84 A HN 0.375 nan 8.150 nan 0.000 0.445 85 R N -0.303 120.221 120.500 0.040 0.000 2.066 85 R HA -0.037 4.314 4.340 0.018 0.000 0.232 85 R C 1.959 178.297 176.300 0.063 0.000 1.131 85 R CA 1.621 57.753 56.100 0.053 0.000 0.955 85 R CB -0.392 29.896 30.300 -0.021 0.000 0.851 85 R HN 0.527 nan 8.270 nan 0.000 0.432 86 I N 0.524 121.128 120.570 0.057 0.000 2.264 86 I HA -0.282 3.899 4.170 0.018 0.000 0.248 86 I C 2.190 178.547 176.117 0.401 0.000 1.111 86 I CA 1.030 62.383 61.300 0.090 0.000 1.382 86 I CB -0.352 37.782 38.000 0.223 0.000 1.060 86 I HN 0.202 nan 8.210 nan 0.000 0.418 87 F N 1.224 121.379 119.950 0.342 0.000 2.102 87 F HA -0.265 4.273 4.527 0.018 0.000 0.298 87 F C 2.640 178.675 175.800 0.391 0.000 1.105 87 F CA 2.042 60.333 58.000 0.486 0.000 1.239 87 F CB -0.908 38.217 39.000 0.209 0.000 0.991 87 F HN 0.120 nan 8.300 nan 0.000 0.474 88 H N -0.881 118.204 119.070 0.024 0.000 2.389 88 H HA -0.168 4.398 4.556 0.018 0.000 0.299 88 H C 2.356 177.630 175.328 -0.090 0.000 1.081 88 H CA 1.384 57.353 56.048 -0.133 0.000 1.345 88 H CB -0.004 29.716 29.762 -0.070 0.000 1.393 88 H HN 0.453 nan 8.280 nan 0.000 0.520 89 Q N -0.041 119.737 119.800 -0.037 0.000 2.062 89 Q HA -0.098 4.253 4.340 0.018 0.000 0.196 89 Q C 1.699 177.686 176.000 -0.022 0.000 0.967 89 Q CA 1.064 56.783 55.803 -0.139 0.000 0.832 89 Q CB 0.413 29.069 28.738 -0.137 0.000 0.899 89 Q HN 0.507 nan 8.270 nan 0.000 0.442 90 E N -1.086 119.162 120.200 0.079 0.000 2.400 90 E HA -0.034 4.327 4.350 0.018 0.000 0.195 90 E C 0.757 177.358 176.600 0.003 0.000 1.012 90 E CA 0.516 56.956 56.400 0.067 0.000 0.875 90 E CB 0.383 30.051 29.700 -0.054 0.000 0.859 90 E HN 0.429 nan 8.360 nan 0.000 0.498 91 Y N -0.155 120.221 120.300 0.127 0.000 2.891 91 Y HA 0.143 4.704 4.550 0.017 0.000 0.228 91 Y C 2.273 178.143 175.900 -0.049 0.000 1.000 91 Y CA -0.085 58.049 58.100 0.057 0.000 1.491 91 Y CB -0.367 38.098 38.460 0.008 0.000 1.394 91 Y HN -0.193 nan 8.280 nan 0.000 0.477 92 L N -0.129 121.060 121.223 -0.056 0.000 2.043 92 L HA -0.180 4.171 4.340 0.018 0.000 0.212 92 L C 2.389 179.245 176.870 -0.023 0.000 1.075 92 L CA 1.643 56.430 54.840 -0.088 0.000 0.752 92 L CB -1.201 40.750 42.059 -0.180 0.000 0.891 92 L HN 0.455 nan 8.230 nan 0.000 0.432 93 G N -1.543 107.203 108.800 -0.091 0.000 2.535 93 G HA2 -0.186 3.785 3.960 0.018 0.000 0.218 93 G HA3 -0.186 3.785 3.960 0.018 0.000 0.218 93 G C 1.131 175.788 174.900 -0.405 0.000 1.122 93 G CA 0.359 45.291 45.100 -0.280 0.000 0.769 93 G HN 0.480 nan 8.290 nan 0.000 0.549 94 H N -0.742 118.321 119.070 -0.012 0.000 2.592 94 H HA 0.244 4.811 4.556 0.019 0.000 0.279 94 H C 1.975 177.304 175.328 0.001 0.000 1.089 94 H CA 0.247 56.287 56.048 -0.013 0.000 1.150 94 H CB 0.576 30.321 29.762 -0.028 0.000 1.575 94 H HN 0.363 nan 8.280 nan 0.000 0.547 95 G N 1.279 110.119 108.800 0.067 0.000 2.162 95 G HA2 -0.300 3.671 3.960 0.018 0.000 0.260 95 G HA3 -0.300 3.671 3.960 0.018 0.000 0.260 95 G C 0.672 175.614 174.900 0.070 0.000 0.976 95 G CA 0.265 45.395 45.100 0.050 0.000 0.655 95 G HN 0.594 nan 8.290 nan 0.000 0.533 96 A N 0.559 123.447 122.820 0.114 0.000 3.078 96 A HA 0.544 4.875 4.320 0.018 0.000 0.279 96 A C 0.674 178.356 177.584 0.164 0.000 1.594 96 A CA -0.253 51.874 52.037 0.152 0.000 1.301 96 A CB -0.444 18.681 19.000 0.209 0.000 1.162 96 A HN 0.468 nan 8.150 nan 0.000 0.585 97 N N 2.553 121.308 118.700 0.091 0.000 3.193 97 N HA 0.194 4.945 4.740 0.018 0.000 0.312 97 N C 0.135 175.726 175.510 0.135 0.000 1.261 97 N CA 0.054 53.151 53.050 0.079 0.000 1.208 97 N CB 0.016 38.520 38.487 0.028 0.000 1.471 97 N HN 0.803 nan 8.380 nan 0.000 0.548 101 A N 1.644 124.506 122.820 0.069 0.000 1.902 101 A HA 0.015 4.346 4.320 0.018 0.000 0.217 101 A C 2.202 179.782 177.584 -0.006 0.000 1.181 101 A CA 2.092 54.170 52.037 0.070 0.000 0.623 101 A CB -0.506 18.560 19.000 0.109 0.000 0.818 101 A HN 0.393 nan 8.150 nan 0.000 0.443 102 A N 0.282 123.005 122.820 -0.161 0.000 1.873 102 A HA -0.185 4.146 4.320 0.018 0.000 0.215 102 A C 1.896 179.372 177.584 -0.179 0.000 1.186 102 A CA 1.751 53.542 52.037 -0.411 0.000 0.616 102 A CB -0.664 17.913 19.000 -0.704 0.000 0.823 102 A HN 0.522 nan 8.150 nan 0.000 0.442 103 N N -0.157 118.519 118.700 -0.040 0.000 2.137 103 N HA -0.228 4.523 4.740 0.018 0.000 0.190 103 N C 1.816 177.363 175.510 0.062 0.000 1.017 103 N CA 1.608 54.697 53.050 0.064 0.000 0.859 103 N CB -0.533 37.991 38.487 0.062 0.000 1.002 103 N HN 0.753 nan 8.380 nan 0.000 0.428 104 Q N -0.059 119.770 119.800 0.048 0.000 2.112 104 Q HA -0.137 4.213 4.340 0.018 0.000 0.206 104 Q C 1.519 177.526 176.000 0.012 0.000 0.987 104 Q CA 1.184 57.014 55.803 0.046 0.000 0.858 104 Q CB 0.118 28.897 28.738 0.069 0.000 0.905 104 Q HN 0.276 nan 8.270 nan 0.000 0.420 105 I N -0.449 120.091 120.570 -0.050 0.000 2.339 105 I HA -0.146 4.035 4.170 0.018 0.000 0.245 105 I C 1.954 178.045 176.117 -0.043 0.000 1.096 105 I CA 0.894 62.141 61.300 -0.089 0.000 1.408 105 I CB -1.418 36.470 38.000 -0.187 0.000 1.092 105 I HN 0.156 nan 8.210 nan 0.000 0.423 106 F N 1.621 121.589 119.950 0.030 0.000 2.250 106 F HA -0.169 4.369 4.527 0.019 0.000 0.301 106 F C 2.968 178.783 175.800 0.026 0.000 1.077 106 F CA 1.275 59.286 58.000 0.019 0.000 1.348 106 F CB -1.195 37.780 39.000 -0.041 0.000 1.040 106 F HN 0.042 nan 8.300 nan 0.000 0.509 107 S N 0.068 115.876 115.700 0.181 0.000 2.359 107 S HA -0.170 4.311 4.470 0.018 0.000 0.224 107 S C 2.525 177.195 174.600 0.116 0.000 1.035 107 S CA 1.664 59.934 58.200 0.116 0.000 1.018 107 S CB -0.907 62.326 63.200 0.054 0.000 0.876 107 S HN 0.427 nan 8.310 nan 0.000 0.448 108 G N 0.987 109.847 108.800 0.099 0.000 2.408 108 G HA2 -0.051 3.920 3.960 0.018 0.000 0.217 108 G HA3 -0.051 3.920 3.960 0.018 0.000 0.217 108 G C 1.436 176.410 174.900 0.124 0.000 1.150 108 G CA 0.771 45.927 45.100 0.094 0.000 0.776 108 G HN 0.566 nan 8.290 nan 0.000 0.542 109 I N 0.634 121.295 120.570 0.152 0.000 2.142 109 I HA -0.051 4.130 4.170 0.018 0.000 0.240 109 I C 1.637 177.843 176.117 0.148 0.000 1.078 109 I CA 0.549 61.945 61.300 0.161 0.000 1.343 109 I CB -0.267 37.877 38.000 0.240 0.000 1.046 109 I HN 0.157 nan 8.210 nan 0.000 0.405 115 D N 1.175 121.649 120.400 0.124 0.000 2.097 115 D HA -0.155 4.496 4.640 0.018 0.000 0.197 115 D C 2.020 178.285 176.300 -0.058 0.000 0.984 115 D CA 1.766 55.770 54.000 0.007 0.000 0.826 115 D CB 0.005 40.802 40.800 -0.004 0.000 0.973 115 D HN 0.004 nan 8.370 nan 0.000 0.460 116 L N 0.568 121.748 121.223 -0.072 0.000 2.046 116 L HA -0.102 4.249 4.340 0.018 0.000 0.208 116 L C 2.150 178.942 176.870 -0.130 0.000 1.077 116 L CA 1.732 56.507 54.840 -0.109 0.000 0.747 116 L CB -0.797 41.184 42.059 -0.130 0.000 0.896 116 L HN 0.125 nan 8.230 nan 0.000 0.432 117 Q N -0.771 118.929 119.800 -0.167 0.000 2.124 117 Q HA -0.138 4.213 4.340 0.018 0.000 0.202 117 Q C 2.052 178.051 176.000 -0.002 0.000 0.977 117 Q CA 1.339 57.054 55.803 -0.147 0.000 0.850 117 Q CB -0.481 28.134 28.738 -0.206 0.000 0.901 117 Q HN 0.712 nan 8.270 nan 0.000 0.429 118 G N 1.321 110.125 108.800 0.007 0.000 2.404 118 G HA2 -0.237 3.734 3.960 0.018 0.000 0.215 118 G HA3 -0.237 3.734 3.960 0.018 0.000 0.215 118 G C 1.279 176.156 174.900 -0.037 0.000 1.174 118 G CA 0.564 45.659 45.100 -0.008 0.000 0.780 118 G HN 0.197 nan 8.290 nan 0.000 0.537 119 K N -0.039 120.324 120.400 -0.063 0.000 2.097 119 K HA 0.078 4.409 4.320 0.018 0.000 0.206 119 K C 2.464 179.039 176.600 -0.041 0.000 1.049 119 K CA 0.659 56.905 56.287 -0.068 0.000 0.933 119 K CB -0.260 32.185 32.500 -0.091 0.000 0.717 119 K HN 0.254 nan 8.250 nan 0.000 0.442 120 L N 0.102 121.308 121.223 -0.029 0.000 2.093 120 L HA -0.135 4.215 4.340 0.018 0.000 0.208 120 L C 2.292 179.171 176.870 0.016 0.000 1.085 120 L CA 1.045 55.883 54.840 -0.003 0.000 0.755 120 L CB -0.324 41.744 42.059 0.015 0.000 0.904 120 L HN 0.190 nan 8.230 nan 0.000 0.435 121 A N -0.739 122.095 122.820 0.023 0.000 2.238 121 A HA 0.328 4.659 4.320 0.018 0.000 0.210 121 A C 1.584 179.166 177.584 -0.003 0.000 1.179 121 A CA 0.581 52.629 52.037 0.018 0.000 0.827 121 A CB -0.184 18.837 19.000 0.036 0.000 0.856 121 A HN 0.457 nan 8.150 nan 0.000 0.488 122 G N -0.618 108.174 108.800 -0.014 0.000 2.246 122 G HA2 -0.196 3.775 3.960 0.018 0.000 0.273 122 G HA3 -0.196 3.775 3.960 0.018 0.000 0.273 122 G C -0.206 174.678 174.900 -0.027 0.000 1.055 122 G CA 0.646 45.732 45.100 -0.022 0.000 0.851 122 G HN 0.521 nan 8.290 nan 0.000 0.500 123 L N 0.149 121.350 121.223 -0.036 0.000 2.388 123 L HA 0.594 4.945 4.340 0.018 0.000 0.264 123 L C -2.074 174.735 176.870 -0.101 0.000 0.998 123 L CA -2.646 52.159 54.840 -0.058 0.000 0.817 123 L CB 2.952 44.982 42.059 -0.048 0.000 1.338 123 L HN -0.078 nan 8.230 nan 0.000 0.414 124 P HA 0.059 nan 4.420 nan 0.000 0.275 124 P C 0.841 177.936 177.300 -0.341 0.000 1.228 124 P CA -0.266 62.695 63.100 -0.232 0.000 0.786 124 P CB 1.611 33.205 31.700 -0.177 0.000 0.927 125 V N 2.932 122.588 119.914 -0.429 0.000 2.324 125 V HA -0.296 3.835 4.120 0.018 0.000 0.250 125 V C 2.471 178.497 176.094 -0.114 0.000 1.060 125 V CA 2.797 64.956 62.300 -0.235 0.000 1.042 125 V CB -2.084 29.593 31.823 -0.244 0.000 0.650 125 V HN 0.765 nan 8.190 nan 0.000 0.450 126 H N -0.158 118.952 119.070 0.067 0.000 2.489 126 H HA -0.138 4.429 4.556 0.018 0.000 0.293 126 H C 1.903 177.247 175.328 0.027 0.000 1.066 126 H CA 1.523 57.621 56.048 0.085 0.000 1.305 126 H CB -0.487 29.373 29.762 0.165 0.000 1.386 126 H HN 0.470 nan 8.280 nan 0.000 0.551 127 Q N 0.060 119.699 119.800 -0.269 0.000 2.403 127 Q HA 0.207 4.558 4.340 0.018 0.000 0.203 127 Q C 1.092 177.063 176.000 -0.048 0.000 0.932 127 Q CA 0.045 55.771 55.803 -0.128 0.000 0.945 127 Q CB 0.422 29.043 28.738 -0.194 0.000 1.045 127 Q HN 0.574 nan 8.270 nan 0.000 0.511 128 L N -0.711 120.496 121.223 -0.027 0.000 2.638 128 L HA 0.128 4.479 4.340 0.018 0.000 0.232 128 L C 1.114 177.993 176.870 0.016 0.000 1.099 128 L CA 0.267 55.140 54.840 0.055 0.000 0.883 128 L CB 0.457 42.621 42.059 0.174 0.000 1.136 128 L HN 0.198 nan 8.230 nan 0.000 0.492 129 L N -0.678 120.517 121.223 -0.046 0.000 2.769 129 L HA 0.389 4.739 4.340 0.018 0.000 0.240 129 L C 1.236 178.098 176.870 -0.014 0.000 1.163 129 L CA 0.480 55.269 54.840 -0.085 0.000 0.962 129 L CB 0.412 42.383 42.059 -0.148 0.000 1.258 129 L HN 0.333 nan 8.230 nan 0.000 0.513 130 G N -0.687 108.116 108.800 0.006 0.000 2.231 130 G HA2 0.005 3.976 3.960 0.018 0.000 0.206 130 G HA3 0.005 3.976 3.960 0.018 0.000 0.206 130 G C 0.512 175.400 174.900 -0.021 0.000 0.996 130 G CA -0.289 44.816 45.100 0.009 0.000 0.645 130 G HN 0.802 nan 8.290 nan 0.000 0.498 131 G N -0.865 107.938 108.800 0.004 0.000 2.539 131 G HA2 0.522 4.492 3.960 0.018 0.000 0.686 131 G HA3 0.522 4.492 3.960 0.018 0.000 0.686 131 G C -0.019 174.831 174.900 -0.083 0.000 1.258 131 G CA 0.793 45.890 45.100 -0.006 0.000 0.846 131 G HN 2.093 nan 8.290 nan 0.000 0.647 132 A N 0.749 123.548 122.820 -0.035 0.000 2.409 132 A HA 0.641 4.972 4.320 0.018 0.000 0.262 132 A C 0.827 178.249 177.584 -0.269 0.000 1.113 132 A CA -0.012 51.921 52.037 -0.174 0.000 0.790 132 A CB 0.164 18.984 19.000 -0.301 0.000 1.046 132 A HN 0.887 nan 8.150 nan 0.000 0.496 133 H N 2.023 121.035 119.070 -0.096 0.000 2.529 133 H HA 0.119 4.686 4.556 0.018 0.000 0.277 133 H C 0.292 175.566 175.328 -0.091 0.000 1.004 133 H CA 0.725 56.727 56.048 -0.078 0.000 1.167 133 H CB 0.181 29.901 29.762 -0.071 0.000 1.445 133 H HN 0.782 nan 8.280 nan 0.000 0.554 134 R N -0.827 119.642 120.500 -0.050 0.000 2.692 134 R HA 0.270 4.621 4.340 0.018 0.000 0.269 134 R C -0.230 175.991 176.300 -0.131 0.000 1.030 134 R CA -0.863 55.188 56.100 -0.082 0.000 0.882 134 R CB 1.196 31.459 30.300 -0.063 0.000 1.250 134 R HN -0.287 nan 8.270 nan 0.000 0.465 135 K N -0.087 120.231 120.400 -0.137 0.000 2.296 135 K HA 0.220 4.550 4.320 0.018 0.000 0.200 135 K C 0.395 176.919 176.600 -0.127 0.000 1.048 135 K CA 1.225 57.432 56.287 -0.133 0.000 0.966 135 K CB 0.364 32.779 32.500 -0.143 0.000 0.754 135 K HN 0.652 nan 8.250 nan 0.000 0.466 136 A N 0.136 122.880 122.820 -0.128 0.000 2.606 136 A HA 0.536 4.867 4.320 0.018 0.000 0.293 136 A C -1.154 176.477 177.584 0.078 0.000 1.082 136 A CA -0.695 51.332 52.037 -0.017 0.000 0.685 136 A CB 1.549 20.565 19.000 0.026 0.000 1.284 136 A HN -0.133 nan 8.150 nan 0.000 0.408 137 V N 0.992 120.946 119.914 0.066 0.000 2.439 137 V HA 0.622 4.752 4.120 0.018 0.000 0.282 137 V C 1.002 177.000 176.094 -0.159 0.000 1.039 137 V CA 0.111 62.324 62.300 -0.146 0.000 0.913 137 V CB 1.512 33.058 31.823 -0.461 0.000 0.983 137 V HN 1.238 nan 8.190 nan 0.000 0.460 138 G N 3.268 111.844 108.800 -0.374 0.000 2.372 138 G HA2 0.551 4.522 3.960 0.018 0.000 0.283 138 G HA3 0.551 4.522 3.960 0.018 0.000 0.283 138 G C -1.390 173.014 174.900 -0.828 0.000 1.177 138 G CA -0.067 44.535 45.100 -0.829 0.000 0.842 138 G HN 0.504 nan 8.290 nan 0.000 0.503 139 Y N 0.257 120.351 120.300 -0.344 0.000 2.570 139 Y HA 0.523 5.084 4.550 0.018 0.000 0.345 139 Y C 0.617 176.485 175.900 -0.055 0.000 1.014 139 Y CA -1.213 56.775 58.100 -0.188 0.000 1.063 139 Y CB 1.823 40.243 38.460 -0.067 0.000 1.272 139 Y HN 0.678 nan 8.280 nan 0.000 0.477 140 F N -0.239 119.735 119.950 0.041 0.000 2.348 140 F HA 0.555 5.092 4.527 0.018 0.000 0.308 140 F C -1.146 174.695 175.800 0.069 0.000 1.175 140 F CA -1.156 56.846 58.000 0.003 0.000 1.080 140 F CB 0.805 39.816 39.000 0.019 0.000 1.341 140 F HN 0.443 nan 8.300 nan 0.000 0.518 141 Y N 1.927 122.190 120.300 -0.062 0.000 2.388 141 Y HA 0.310 4.872 4.550 0.020 0.000 0.328 141 Y C -1.178 174.526 175.900 -0.327 0.000 0.963 141 Y CA -2.063 55.932 58.100 -0.176 0.000 1.240 141 Y CB 0.607 38.882 38.460 -0.309 0.000 1.118 141 Y HN 0.543 nan 8.280 nan 0.000 0.484 142 F N 7.643 127.028 119.950 -0.943 0.000 2.512 142 F HA 0.274 4.810 4.527 0.015 0.000 0.350 142 F C -0.492 174.956 175.800 -0.587 0.000 1.212 142 F CA -0.457 57.038 58.000 -0.843 0.000 1.099 142 F CB -0.176 38.475 39.000 -0.582 0.000 1.238 142 F HN 0.416 nan 8.300 nan 0.000 0.600 143 L N 5.600 126.457 121.223 -0.610 0.000 2.456 143 L HA 0.133 4.484 4.340 0.018 0.000 0.272 143 L C 0.118 176.682 176.870 -0.511 0.000 1.189 143 L CA -0.078 54.505 54.840 -0.427 0.000 0.846 143 L CB 0.347 42.297 42.059 -0.181 0.000 1.111 143 L HN 0.443 nan 8.230 nan 0.000 0.475 144 Q N 1.790 121.408 119.800 -0.303 0.000 2.423 144 Q HA 0.787 5.138 4.340 0.018 0.000 0.278 144 Q C -0.387 175.517 176.000 -0.161 0.000 1.097 144 Q CA -0.623 55.038 55.803 -0.237 0.000 0.809 144 Q CB 2.641 31.302 28.738 -0.130 0.000 1.391 144 Q HN 0.815 nan 8.270 nan 0.000 0.428 145 G N 0.987 109.683 108.800 -0.172 0.000 2.312 145 G HA2 0.058 4.029 3.960 0.018 0.000 0.347 145 G HA3 0.058 4.029 3.960 0.018 0.000 0.347 145 G C -0.512 174.256 174.900 -0.220 0.000 1.564 145 G CA -0.510 44.492 45.100 -0.164 0.000 0.981 145 G HN 0.380 nan 8.290 nan 0.000 0.678 146 E N -0.709 119.344 120.200 -0.245 0.000 2.473 146 E HA 0.164 4.524 4.350 0.018 0.000 0.204 146 E C 1.320 177.812 176.600 -0.180 0.000 0.994 146 E CA 1.218 57.456 56.400 -0.271 0.000 0.945 146 E CB 1.183 30.642 29.700 -0.402 0.000 0.990 146 E HN 0.903 nan 8.360 nan 0.000 0.493 147 T N -3.699 110.769 114.554 -0.145 0.000 2.916 147 T HA 0.657 5.018 4.350 0.018 0.000 0.292 147 T C 1.194 175.831 174.700 -0.104 0.000 1.064 147 T CA -0.208 61.825 62.100 -0.111 0.000 1.011 147 T CB 2.031 70.845 68.868 -0.091 0.000 1.152 147 T HN -0.143 nan 8.240 nan 0.000 0.510 148 A N 0.372 123.136 122.820 -0.094 0.000 1.908 148 A HA -0.110 4.221 4.320 0.018 0.000 0.218 148 A C 2.181 179.714 177.584 -0.086 0.000 1.181 148 A CA 2.208 54.188 52.037 -0.096 0.000 0.627 148 A CB -1.226 17.721 19.000 -0.089 0.000 0.818 148 A HN 1.039 nan 8.150 nan 0.000 0.445 149 E N -0.130 120.026 120.200 -0.072 0.000 2.077 149 E HA -0.236 4.125 4.350 0.018 0.000 0.193 149 E C 1.905 178.470 176.600 -0.058 0.000 0.989 149 E CA 1.475 57.839 56.400 -0.060 0.000 0.800 149 E CB -0.156 29.515 29.700 -0.049 0.000 0.746 149 E HN 0.772 nan 8.360 nan 0.000 0.452 150 E N 0.375 120.536 120.200 -0.065 0.000 2.072 150 E HA -0.171 4.190 4.350 0.018 0.000 0.191 150 E C 2.330 178.893 176.600 -0.062 0.000 0.985 150 E CA 0.996 57.360 56.400 -0.060 0.000 0.801 150 E CB -0.087 29.568 29.700 -0.076 0.000 0.750 150 E HN 0.333 nan 8.360 nan 0.000 0.452 151 L N 0.744 121.917 121.223 -0.084 0.000 2.093 151 L HA -0.148 4.203 4.340 0.018 0.000 0.208 151 L C 2.597 179.425 176.870 -0.071 0.000 1.085 151 L CA 0.876 55.664 54.840 -0.087 0.000 0.755 151 L CB -0.444 41.545 42.059 -0.117 0.000 0.904 151 L HN 0.145 nan 8.230 nan 0.000 0.435 152 A N 0.132 122.904 122.820 -0.079 0.000 1.902 152 A HA -0.201 4.130 4.320 0.018 0.000 0.217 152 A C 2.400 179.952 177.584 -0.053 0.000 1.181 152 A CA 1.457 53.444 52.037 -0.083 0.000 0.623 152 A CB -0.434 18.517 19.000 -0.082 0.000 0.818 152 A HN 0.301 nan 8.150 nan 0.000 0.443 153 R N -0.867 119.614 120.500 -0.032 0.000 2.092 153 R HA -0.130 4.221 4.340 0.018 0.000 0.231 153 R C 1.916 178.234 176.300 0.030 0.000 1.119 153 R CA 1.458 57.555 56.100 -0.006 0.000 0.970 153 R CB -0.335 29.962 30.300 -0.005 0.000 0.864 153 R HN 0.594 nan 8.270 nan 0.000 0.440 154 D N 0.305 120.733 120.400 0.046 0.000 2.144 154 D HA -0.079 4.572 4.640 0.018 0.000 0.200 154 D C 1.714 178.152 176.300 0.230 0.000 0.978 154 D CA 1.304 55.386 54.000 0.137 0.000 0.833 154 D CB 0.058 40.917 40.800 0.099 0.000 0.961 154 D HN 0.216 nan 8.370 nan 0.000 0.470 155 A N 0.528 123.416 122.820 0.113 0.000 1.902 155 A HA 0.049 4.379 4.320 0.018 0.000 0.217 155 A C 2.382 179.958 177.584 -0.012 0.000 1.181 155 A CA 2.111 54.168 52.037 0.034 0.000 0.623 155 A CB -1.046 17.844 19.000 -0.182 0.000 0.818 155 A HN 0.288 nan 8.150 nan 0.000 0.443 156 A N -0.506 122.304 122.820 -0.017 0.000 1.940 156 A HA -0.025 4.306 4.320 0.018 0.000 0.219 156 A C 2.238 179.858 177.584 0.060 0.000 1.176 156 A CA 1.870 53.913 52.037 0.011 0.000 0.631 156 A CB -0.945 18.053 19.000 -0.002 0.000 0.814 156 A HN 0.387 nan 8.150 nan 0.000 0.446 157 V N -0.116 119.834 119.914 0.060 0.000 2.261 157 V HA -0.192 3.938 4.120 0.018 0.000 0.246 157 V C 2.857 178.932 176.094 -0.032 0.000 1.047 157 V CA 2.047 64.376 62.300 0.048 0.000 1.015 157 V CB -1.549 30.335 31.823 0.101 0.000 0.642 157 V HN 0.607 nan 8.190 nan 0.000 0.446 158 G N -1.040 107.675 108.800 -0.141 0.000 2.446 158 G HA2 -0.369 3.602 3.960 0.018 0.000 0.217 158 G HA3 -0.369 3.602 3.960 0.018 0.000 0.217 158 G C 1.472 176.336 174.900 -0.060 0.000 1.168 158 G CA 1.434 46.195 45.100 -0.565 0.000 0.771 158 G HN 0.639 nan 8.290 nan 0.000 0.551 159 H N 1.187 120.335 119.070 0.129 0.000 2.352 159 H HA 0.092 4.659 4.556 0.018 0.000 0.299 159 H C 2.697 178.054 175.328 0.048 0.000 1.097 159 H CA 1.883 58.033 56.048 0.169 0.000 1.311 159 H CB -0.354 29.425 29.762 0.027 0.000 1.377 159 H HN 0.292 nan 8.280 nan 0.000 0.504 160 A N 0.569 123.391 122.820 0.002 0.000 1.940 160 A HA -0.226 4.105 4.320 0.018 0.000 0.219 160 A C 2.113 179.650 177.584 -0.079 0.000 1.176 160 A CA 1.825 53.830 52.037 -0.054 0.000 0.631 160 A CB -0.610 18.392 19.000 0.003 0.000 0.814 160 A HN 0.812 nan 8.150 nan 0.000 0.446 161 Q N -1.480 118.276 119.800 -0.073 0.000 2.322 161 Q HA 0.378 4.729 4.340 0.018 0.000 0.203 161 Q C 0.824 176.783 176.000 -0.067 0.000 0.923 161 Q CA 0.523 56.291 55.803 -0.058 0.000 0.949 161 Q CB -0.352 28.359 28.738 -0.044 0.000 1.039 161 Q HN 0.977 nan 8.270 nan 0.000 0.496 162 G N 0.714 109.452 108.800 -0.104 0.000 2.137 162 G HA2 -0.208 3.763 3.960 0.018 0.000 0.237 162 G HA3 -0.208 3.763 3.960 0.018 0.000 0.237 162 G C -0.361 174.488 174.900 -0.085 0.000 1.002 162 G CA -0.105 44.947 45.100 -0.081 0.000 0.702 162 G HN 0.346 nan 8.290 nan 0.000 0.515 163 E N -0.407 119.694 120.200 -0.165 0.000 2.413 163 E HA 0.276 4.637 4.350 0.018 0.000 0.263 163 E C 1.512 177.941 176.600 -0.285 0.000 1.015 163 E CA 0.033 56.237 56.400 -0.326 0.000 0.916 163 E CB 0.530 29.800 29.700 -0.717 0.000 0.947 163 E HN 0.620 nan 8.360 nan 0.000 0.440 164 R N 0.587 120.916 120.500 -0.286 0.000 2.221 164 R HA 0.176 4.527 4.340 0.018 0.000 0.195 164 R C 0.122 176.327 176.300 -0.158 0.000 0.956 164 R CA 0.204 56.218 56.100 -0.143 0.000 1.064 164 R CB 0.663 30.892 30.300 -0.118 0.000 1.049 164 R HN 0.126 nan 8.270 nan 0.000 0.534 165 V N 2.235 121.984 119.914 -0.275 0.000 2.376 165 V HA 0.326 4.457 4.120 0.018 0.000 0.287 165 V C -1.015 174.968 176.094 -0.185 0.000 1.015 165 V CA -0.714 61.515 62.300 -0.118 0.000 0.834 165 V CB 1.170 32.990 31.823 -0.005 0.000 1.001 165 V HN 0.004 nan 8.190 nan 0.000 0.428 166 F N 4.022 124.043 119.950 0.117 0.000 2.404 166 F HA 0.506 5.044 4.527 0.017 0.000 0.345 166 F C -0.241 175.615 175.800 0.093 0.000 1.110 166 F CA -0.452 57.622 58.000 0.123 0.000 1.130 166 F CB 1.042 40.086 39.000 0.073 0.000 1.129 166 F HN 0.462 nan 8.300 nan 0.000 0.500 167 Y N 4.698 125.003 120.300 0.008 0.000 2.328 167 Y HA 0.599 5.159 4.550 0.016 0.000 0.333 167 Y C -1.517 174.296 175.900 -0.145 0.000 0.958 167 Y CA -1.177 56.870 58.100 -0.088 0.000 1.167 167 Y CB 1.215 39.515 38.460 -0.267 0.000 1.151 167 Y HN 0.546 nan 8.280 nan 0.000 0.470 168 L N 6.671 127.718 121.223 -0.295 0.000 2.362 168 L HA 0.521 4.872 4.340 0.018 0.000 0.275 168 L C -1.030 175.641 176.870 -0.333 0.000 0.998 168 L CA -0.783 53.897 54.840 -0.266 0.000 0.820 168 L CB 1.495 43.446 42.059 -0.180 0.000 1.270 168 L HN 0.606 nan 8.230 nan 0.000 0.415 169 K N 4.745 124.990 120.400 -0.257 0.000 2.297 169 K HA 0.588 4.919 4.320 0.018 0.000 0.286 169 K C -0.514 175.984 176.600 -0.171 0.000 1.053 169 K CA -0.516 55.653 56.287 -0.197 0.000 0.940 169 K CB 0.791 33.219 32.500 -0.120 0.000 1.019 169 K HN 0.620 nan 8.250 nan 0.000 0.475 170 V N 0.680 120.485 119.914 -0.182 0.000 3.417 170 V HA 0.757 4.888 4.120 0.018 0.000 0.297 170 V C 0.737 176.720 176.094 -0.185 0.000 1.271 170 V CA -0.164 62.059 62.300 -0.128 0.000 1.012 170 V CB 0.661 32.462 31.823 -0.037 0.000 1.241 170 V HN 0.937 nan 8.190 nan 0.000 0.477 171 G N 0.478 109.223 108.800 -0.092 0.000 2.137 171 G HA2 -0.207 3.764 3.960 0.018 0.000 0.237 171 G HA3 -0.207 3.764 3.960 0.018 0.000 0.237 171 G C 0.408 175.309 174.900 0.002 0.000 1.002 171 G CA 0.423 45.437 45.100 -0.143 0.000 0.702 171 G HN 0.891 nan 8.290 nan 0.000 0.515 172 R N 0.221 120.742 120.500 0.035 0.000 2.515 172 R HA 0.497 4.848 4.340 0.018 0.000 0.294 172 R C 1.102 177.424 176.300 0.037 0.000 1.021 172 R CA 0.262 56.367 56.100 0.008 0.000 1.081 172 R CB 0.386 30.666 30.300 -0.033 0.000 1.263 172 R HN 1.522 nan 8.270 nan 0.000 0.557 173 G N 1.416 110.277 108.800 0.100 0.000 2.784 173 G HA2 -0.208 3.763 3.960 0.018 0.000 0.686 173 G HA3 -0.208 3.763 3.960 0.018 0.000 0.686 173 G C 0.175 175.117 174.900 0.070 0.000 1.156 173 G CA -0.340 44.805 45.100 0.076 0.000 0.757 173 G HN 0.258 nan 8.290 nan 0.000 0.642 174 E N 0.785 121.007 120.200 0.037 0.000 2.033 174 E HA -0.246 4.115 4.350 0.018 0.000 0.199 174 E C 2.330 178.935 176.600 0.008 0.000 1.011 174 E CA 1.811 58.215 56.400 0.008 0.000 0.815 174 E CB -0.102 29.578 29.700 -0.034 0.000 0.755 174 E HN 0.599 nan 8.360 nan 0.000 0.451 175 K N 0.002 120.402 120.400 -0.000 0.000 2.001 175 K HA -0.225 4.106 4.320 0.018 0.000 0.214 175 K C 2.324 178.915 176.600 -0.015 0.000 1.050 175 K CA 1.688 57.971 56.287 -0.007 0.000 0.934 175 K CB -0.319 32.175 32.500 -0.010 0.000 0.718 175 K HN 0.185 nan 8.250 nan 0.000 0.443 176 L N 1.620 122.833 121.223 -0.017 0.000 2.093 176 L HA -0.152 4.199 4.340 0.018 0.000 0.208 176 L C 1.544 178.389 176.870 -0.042 0.000 1.085 176 L CA 1.904 56.723 54.840 -0.035 0.000 0.755 176 L CB -0.574 41.463 42.059 -0.036 0.000 0.904 176 L HN 0.231 nan 8.230 nan 0.000 0.435 177 D N -0.480 119.915 120.400 -0.008 0.000 2.104 177 D HA -0.199 4.452 4.640 0.018 0.000 0.194 177 D C 2.312 178.579 176.300 -0.054 0.000 0.994 177 D CA 1.679 55.679 54.000 -0.000 0.000 0.830 177 D CB -0.223 40.639 40.800 0.103 0.000 0.959 177 D HN 0.349 nan 8.370 nan 0.000 0.452 178 L N 0.648 121.851 121.223 -0.034 0.000 2.046 178 L HA -0.153 4.198 4.340 0.018 0.000 0.208 178 L C 2.330 179.101 176.870 -0.166 0.000 1.077 178 L CA 1.138 55.942 54.840 -0.061 0.000 0.747 178 L CB -0.409 41.677 42.059 0.046 0.000 0.896 178 L HN 0.052 nan 8.230 nan 0.000 0.432 179 E N 0.655 120.792 120.200 -0.105 0.000 2.031 179 E HA -0.237 4.124 4.350 0.018 0.000 0.193 179 E C 2.222 178.723 176.600 -0.167 0.000 0.994 179 E CA 1.763 58.095 56.400 -0.113 0.000 0.800 179 E CB -0.242 29.414 29.700 -0.073 0.000 0.752 179 E HN 0.630 nan 8.360 nan 0.000 0.447 180 I N -0.745 119.729 120.570 -0.160 0.000 2.315 180 I HA -0.160 4.021 4.170 0.018 0.000 0.248 180 I C 2.080 178.053 176.117 -0.240 0.000 1.117 180 I CA 1.275 62.471 61.300 -0.173 0.000 1.404 180 I CB -0.568 37.345 38.000 -0.145 0.000 1.071 180 I HN -0.095 nan 8.210 nan 0.000 0.419 181 T N 1.524 115.887 114.554 -0.318 0.000 2.777 181 T HA -0.004 4.357 4.350 0.018 0.000 0.266 181 T C 2.184 176.512 174.700 -0.619 0.000 1.040 181 T CA 1.616 63.454 62.100 -0.437 0.000 1.141 181 T CB -0.306 68.271 68.868 -0.486 0.000 0.868 181 T HN 0.587 nan 8.240 nan 0.000 0.444 182 A N 1.499 123.853 122.820 -0.776 0.000 1.902 182 A HA 0.165 4.496 4.320 0.018 0.000 0.217 182 A C 2.651 180.090 177.584 -0.242 0.000 1.181 182 A CA 1.807 53.518 52.037 -0.543 0.000 0.623 182 A CB -1.129 17.712 19.000 -0.265 0.000 0.818 182 A HN 0.495 nan 8.150 nan 0.000 0.443 183 A N -0.540 122.150 122.820 -0.217 0.000 1.883 183 A HA -0.038 4.293 4.320 0.018 0.000 0.217 183 A C 2.256 179.737 177.584 -0.172 0.000 1.186 183 A CA 1.956 53.899 52.037 -0.157 0.000 0.624 183 A CB -0.979 17.939 19.000 -0.138 0.000 0.822 183 A HN 0.399 nan 8.150 nan 0.000 0.444 184 V N 0.125 119.916 119.914 -0.204 0.000 2.307 184 V HA -0.222 3.909 4.120 0.018 0.000 0.245 184 V C 2.671 178.610 176.094 -0.259 0.000 1.045 184 V CA 2.296 64.460 62.300 -0.226 0.000 1.024 184 V CB -0.833 30.863 31.823 -0.212 0.000 0.651 184 V HN 0.664 nan 8.190 nan 0.000 0.449 185 R N 1.750 122.122 120.500 -0.214 0.000 2.117 185 R HA -0.128 4.223 4.340 0.018 0.000 0.243 185 R C 2.061 178.266 176.300 -0.159 0.000 1.143 185 R CA 1.978 57.983 56.100 -0.159 0.000 0.968 185 R CB -1.371 28.909 30.300 -0.033 0.000 0.863 185 R HN 0.453 nan 8.270 nan 0.000 0.444 186 G N -0.442 108.276 108.800 -0.137 0.000 2.625 186 G HA2 -0.126 3.844 3.960 0.018 0.000 0.214 186 G HA3 -0.126 3.844 3.960 0.018 0.000 0.214 186 G C 0.870 175.669 174.900 -0.168 0.000 1.132 186 G CA 0.381 45.409 45.100 -0.120 0.000 0.782 186 G HN 0.340 nan 8.290 nan 0.000 0.538 187 E N -0.264 119.795 120.200 -0.237 0.000 2.490 187 E HA 0.113 4.473 4.350 0.018 0.000 0.209 187 E C 2.064 178.373 176.600 -0.484 0.000 0.971 187 E CA 0.002 56.236 56.400 -0.276 0.000 0.988 187 E CB 0.453 30.020 29.700 -0.221 0.000 1.029 187 E HN 0.743 nan 8.360 nan 0.000 0.496 188 I N -3.320 116.903 120.570 -0.578 0.000 3.941 188 I HA 0.412 4.593 4.170 0.018 0.000 0.335 188 I C 1.068 176.808 176.117 -0.630 0.000 1.402 188 I CA 0.133 60.942 61.300 -0.818 0.000 1.112 188 I CB 0.170 37.623 38.000 -0.912 0.000 1.043 188 I HN -0.013 nan 8.210 nan 0.000 0.395 189 G N 2.734 111.266 108.800 -0.446 0.000 2.629 189 G HA2 -0.356 3.615 3.960 0.018 0.000 0.313 189 G HA3 -0.356 3.615 3.960 0.018 0.000 0.313 189 G C 0.321 175.162 174.900 -0.098 0.000 1.217 189 G CA 0.839 45.813 45.100 -0.211 0.000 0.994 189 G HN 0.455 nan 8.290 nan 0.000 0.549 190 D N 2.154 122.547 120.400 -0.012 0.000 2.340 190 D HA 0.506 5.157 4.640 0.018 0.000 0.217 190 D C 1.473 177.813 176.300 0.067 0.000 1.081 190 D CA 0.818 54.833 54.000 0.025 0.000 0.842 190 D CB -0.024 40.801 40.800 0.042 0.000 0.934 190 D HN 0.818 nan 8.370 nan 0.000 0.511 191 A N 0.796 123.677 122.820 0.102 0.000 2.492 191 A HA 0.080 4.411 4.320 0.018 0.000 0.236 191 A C 0.719 178.415 177.584 0.186 0.000 1.078 191 A CA 0.012 52.176 52.037 0.212 0.000 0.773 191 A CB 0.324 19.590 19.000 0.442 0.000 1.023 191 A HN 0.089 nan 8.150 nan 0.000 0.504 192 R N -0.576 120.044 120.500 0.201 0.000 2.537 192 R HA 0.305 4.656 4.340 0.018 0.000 0.280 192 R C -0.957 175.453 176.300 0.183 0.000 1.058 192 R CA -0.190 55.993 56.100 0.138 0.000 1.057 192 R CB 0.306 30.659 30.300 0.088 0.000 0.973 192 R HN 0.492 nan 8.270 nan 0.000 0.438 193 L N 3.359 124.628 121.223 0.077 0.000 2.406 193 L HA 0.402 4.753 4.340 0.018 0.000 0.272 193 L C -0.910 175.903 176.870 -0.094 0.000 0.980 193 L CA -0.336 54.534 54.840 0.050 0.000 0.831 193 L CB 1.668 43.740 42.059 0.022 0.000 1.253 193 L HN 0.509 nan 8.230 nan 0.000 0.406 194 R N 5.283 125.689 120.500 -0.158 0.000 2.562 194 R HA 0.770 5.121 4.340 0.018 0.000 0.298 194 R C -1.373 174.715 176.300 -0.352 0.000 0.961 194 R CA -0.770 55.092 56.100 -0.396 0.000 0.881 194 R CB 1.841 31.814 30.300 -0.545 0.000 1.159 194 R HN 0.571 nan 8.270 nan 0.000 0.450 195 L N 1.713 122.764 121.223 -0.285 0.000 2.333 195 L HA 0.370 4.721 4.340 0.018 0.000 0.280 195 L C -0.666 176.045 176.870 -0.265 0.000 1.004 195 L CA -0.931 53.751 54.840 -0.263 0.000 0.820 195 L CB 1.835 43.844 42.059 -0.085 0.000 1.247 195 L HN 0.509 nan 8.230 nan 0.000 0.416 196 D N 2.090 122.248 120.400 -0.404 0.000 2.412 196 D HA 0.404 5.055 4.640 0.018 0.000 0.224 196 D C 0.583 176.738 176.300 -0.243 0.000 1.093 196 D CA -0.285 53.571 54.000 -0.239 0.000 0.850 196 D CB 2.060 42.758 40.800 -0.169 0.000 1.046 196 D HN 0.584 nan 8.370 nan 0.000 0.507 197 A N 4.327 126.958 122.820 -0.315 0.000 2.169 197 A HA 0.006 4.337 4.320 0.018 0.000 0.212 197 A C 1.191 178.498 177.584 -0.461 0.000 1.153 197 A CA 0.356 51.993 52.037 -0.666 0.000 0.756 197 A CB -0.584 17.825 19.000 -0.985 0.000 0.813 197 A HN 0.728 nan 8.150 nan 0.000 0.471 198 N N 0.385 118.961 118.700 -0.207 0.000 2.705 198 N HA -0.227 4.524 4.740 0.018 0.000 0.255 198 N C -0.016 175.421 175.510 -0.122 0.000 1.008 198 N CA 1.240 54.236 53.050 -0.091 0.000 0.742 198 N CB -1.875 36.599 38.487 -0.021 0.000 0.906 198 N HN 0.680 nan 8.380 nan 0.000 0.541 199 E N -3.564 116.548 120.200 -0.147 0.000 3.253 199 E HA -0.273 4.087 4.350 0.018 0.000 0.284 199 E C 1.159 177.691 176.600 -0.114 0.000 0.958 199 E CA 0.871 57.196 56.400 -0.124 0.000 0.917 199 E CB -1.556 28.073 29.700 -0.118 0.000 1.466 199 E HN 0.696 nan 8.360 nan 0.000 0.455 200 G N -0.698 107.965 108.800 -0.227 0.000 2.813 200 G HA2 -0.056 3.915 3.960 0.018 0.000 0.209 200 G HA3 -0.056 3.915 3.960 0.018 0.000 0.209 200 G C 0.026 174.887 174.900 -0.065 0.000 1.150 200 G CA -0.005 44.973 45.100 -0.204 0.000 0.785 200 G HN 0.094 nan 8.290 nan 0.000 0.535 201 W N 0.998 122.286 121.300 -0.021 0.000 2.627 201 W HA 0.584 5.255 4.660 0.019 0.000 0.339 201 W C 0.556 177.049 176.519 -0.043 0.000 1.058 201 W CA -1.790 55.529 57.345 -0.044 0.000 1.223 201 W CB 0.854 30.279 29.460 -0.059 0.000 1.389 201 W HN 0.059 nan 8.180 nan 0.000 0.541 202 S N -0.003 115.807 115.700 0.183 0.000 2.608 202 S HA 0.202 4.683 4.470 0.018 0.000 0.261 202 S C 0.831 175.461 174.600 0.050 0.000 1.314 202 S CA -0.573 57.685 58.200 0.097 0.000 0.992 202 S CB 0.983 64.240 63.200 0.094 0.000 0.935 202 S HN 0.248 nan 8.310 nan 0.000 0.564 203 V N 2.178 122.104 119.914 0.020 0.000 2.287 203 V HA -0.228 3.903 4.120 0.018 0.000 0.248 203 V C 2.696 178.764 176.094 -0.043 0.000 1.053 203 V CA 2.301 64.559 62.300 -0.071 0.000 1.027 203 V CB -1.516 30.161 31.823 -0.243 0.000 0.646 203 V HN 1.084 nan 8.190 nan 0.000 0.447 204 H N -0.698 118.325 119.070 -0.078 0.000 2.428 204 H HA -0.112 4.455 4.556 0.018 0.000 0.296 204 H C 1.732 176.990 175.328 -0.116 0.000 1.062 204 H CA 1.626 57.629 56.048 -0.074 0.000 1.350 204 H CB -0.356 29.378 29.762 -0.045 0.000 1.403 204 H HN 0.360 nan 8.280 nan 0.000 0.533 205 D N 1.568 121.542 120.400 -0.711 0.000 2.117 205 D HA -0.028 4.623 4.640 0.018 0.000 0.198 205 D C 2.413 178.315 176.300 -0.663 0.000 0.982 205 D CA 1.614 55.196 54.000 -0.698 0.000 0.828 205 D CB -0.377 40.087 40.800 -0.559 0.000 0.967 205 D HN 0.532 nan 8.370 nan 0.000 0.464 206 A N 0.677 123.263 122.820 -0.390 0.000 1.902 206 A HA -0.153 4.178 4.320 0.018 0.000 0.217 206 A C 2.372 179.796 177.584 -0.266 0.000 1.181 206 A CA 0.956 52.830 52.037 -0.271 0.000 0.623 206 A CB -0.705 18.377 19.000 0.138 0.000 0.818 206 A HN 0.202 nan 8.150 nan 0.000 0.443 207 I N -0.135 120.334 120.570 -0.168 0.000 2.202 207 I HA -0.181 4.000 4.170 0.018 0.000 0.242 207 I C 0.905 176.934 176.117 -0.146 0.000 1.091 207 I CA 0.373 61.615 61.300 -0.098 0.000 1.368 207 I CB -0.511 37.475 38.000 -0.024 0.000 1.058 207 I HN 0.307 nan 8.210 nan 0.000 0.410 211 R N 2.008 122.471 120.500 -0.062 0.000 2.073 211 R HA -0.084 4.267 4.340 0.018 0.000 0.234 211 R C 1.762 178.034 176.300 -0.046 0.000 1.134 211 R CA 1.792 57.864 56.100 -0.046 0.000 0.952 211 R CB -0.125 30.144 30.300 -0.052 0.000 0.850 211 R HN 0.538 nan 8.270 nan 0.000 0.433 212 K N 0.083 120.450 120.400 -0.054 0.000 2.288 212 K HA -0.055 4.276 4.320 0.018 0.000 0.201 212 K C 1.885 178.504 176.600 0.032 0.000 1.048 212 K CA 0.906 57.176 56.287 -0.028 0.000 0.956 212 K CB 0.088 32.569 32.500 -0.032 0.000 0.746 212 K HN 0.260 nan 8.250 nan 0.000 0.461 213 L N 0.375 121.638 121.223 0.067 0.000 2.446 213 L HA 0.004 4.355 4.340 0.018 0.000 0.219 213 L C 2.180 179.127 176.870 0.129 0.000 1.116 213 L CA 0.331 55.292 54.840 0.202 0.000 0.844 213 L CB -0.078 42.090 42.059 0.181 0.000 0.970 213 L HN 0.169 nan 8.230 nan 0.000 0.457 214 E N 1.463 121.677 120.200 0.023 0.000 2.130 214 E HA -0.290 4.071 4.350 0.018 0.000 0.196 214 E C 1.982 178.536 176.600 -0.078 0.000 0.998 214 E CA 1.663 58.058 56.400 -0.008 0.000 0.806 214 E CB 0.102 29.789 29.700 -0.023 0.000 0.738 214 E HN 0.511 nan 8.360 nan 0.000 0.459 215 K N -0.592 119.677 120.400 -0.219 0.000 2.360 215 K HA -0.174 4.157 4.320 0.018 0.000 0.201 215 K C 0.801 177.155 176.600 -0.410 0.000 1.046 215 K CA 1.275 57.348 56.287 -0.358 0.000 0.945 215 K CB -0.211 31.979 32.500 -0.517 0.000 0.750 215 K HN 0.222 nan 8.250 nan 0.000 0.464 216 Y N 1.624 121.912 120.300 -0.019 0.000 2.470 216 Y HA 0.106 4.668 4.550 0.019 0.000 0.284 216 Y C -0.475 175.411 175.900 -0.023 0.000 1.188 216 Y CA -0.647 57.437 58.100 -0.027 0.000 1.269 216 Y CB -0.293 38.148 38.460 -0.032 0.000 1.094 216 Y HN 0.185 nan 8.280 nan 0.000 0.518 217 D N 1.021 121.462 120.400 0.069 0.000 3.133 217 D HA -0.171 4.480 4.640 0.018 0.000 0.239 217 D C -1.020 175.316 176.300 0.061 0.000 1.136 217 D CA 0.252 54.283 54.000 0.051 0.000 0.898 217 D CB -0.797 40.026 40.800 0.038 0.000 0.959 217 D HN 0.056 nan 8.370 nan 0.000 0.415 218 I N 2.145 122.754 120.570 0.064 0.000 2.331 218 I HA 0.152 4.333 4.170 0.018 0.000 0.292 218 I C 1.808 177.948 176.117 0.038 0.000 0.998 218 I CA -0.281 61.045 61.300 0.044 0.000 1.267 218 I CB 1.294 39.336 38.000 0.069 0.000 1.386 218 I HN 0.378 nan 8.210 nan 0.000 0.476 219 E N 5.833 126.021 120.200 -0.020 0.000 2.077 219 E HA -0.128 4.233 4.350 0.018 0.000 0.193 219 E C -0.537 176.149 176.600 0.143 0.000 0.989 219 E CA 1.316 57.721 56.400 0.008 0.000 0.800 219 E CB 0.401 30.044 29.700 -0.096 0.000 0.746 219 E HN 0.561 nan 8.360 nan 0.000 0.452 220 F N -2.128 117.869 119.950 0.079 0.000 2.799 220 F HA 0.454 4.991 4.527 0.017 0.000 0.316 220 F C -1.677 174.163 175.800 0.067 0.000 1.155 220 F CA -1.367 56.677 58.000 0.074 0.000 0.916 220 F CB 0.687 39.731 39.000 0.074 0.000 1.294 220 F HN -0.301 nan 8.300 nan 0.000 0.447 221 I N 1.801 122.659 120.570 0.480 0.000 2.406 221 I HA 0.370 4.551 4.170 0.018 0.000 0.290 221 I C -0.662 175.654 176.117 0.332 0.000 0.999 221 I CA -0.620 60.875 61.300 0.324 0.000 1.124 221 I CB 1.928 40.083 38.000 0.258 0.000 1.289 221 I HN 0.745 nan 8.210 nan 0.000 0.441 222 E N 5.164 125.533 120.200 0.281 0.000 2.249 222 E HA 0.141 4.502 4.350 0.018 0.000 0.280 222 E C -0.358 176.274 176.600 0.052 0.000 1.016 222 E CA -0.593 55.921 56.400 0.190 0.000 0.830 222 E CB 0.843 30.743 29.700 0.335 0.000 1.081 222 E HN 0.431 nan 8.360 nan 0.000 0.395 223 Q N 3.688 123.495 119.800 0.012 0.000 2.423 223 Q HA -0.170 4.181 4.340 0.018 0.000 0.368 223 Q C -2.005 173.961 176.000 -0.056 0.000 1.371 223 Q CA 0.682 56.467 55.803 -0.031 0.000 1.106 223 Q CB -0.228 28.477 28.738 -0.054 0.000 1.263 223 Q HN 0.489 nan 8.270 nan 0.000 0.325 224 P HA -0.104 nan 4.420 nan 0.000 0.217 224 P C 0.350 177.679 177.300 0.048 0.000 1.151 224 P CA 1.561 64.684 63.100 0.039 0.000 0.828 224 P CB 0.132 32.004 31.700 0.287 0.000 0.788 225 T N -2.203 112.374 114.554 0.037 0.000 2.948 225 T HA 0.452 4.813 4.350 0.018 0.000 0.285 225 T C 0.401 175.075 174.700 -0.043 0.000 1.019 225 T CA -0.912 61.204 62.100 0.026 0.000 1.013 225 T CB 1.196 70.086 68.868 0.036 0.000 1.117 225 T HN -0.015 nan 8.240 nan 0.000 0.533 226 V N 1.281 121.175 119.914 -0.033 0.000 2.584 226 V HA 0.140 4.270 4.120 0.018 0.000 0.303 226 V C 1.586 177.545 176.094 -0.225 0.000 1.035 226 V CA 0.295 62.524 62.300 -0.119 0.000 1.172 226 V CB -0.671 31.162 31.823 0.017 0.000 0.896 226 V HN 1.156 nan 8.190 nan 0.000 0.486 227 S N 2.627 118.041 115.700 -0.475 0.000 2.419 227 S HA -0.199 4.282 4.470 0.018 0.000 0.235 227 S C 1.180 175.563 174.600 -0.361 0.000 1.019 227 S CA 1.508 59.420 58.200 -0.480 0.000 0.982 227 S CB -0.934 61.869 63.200 -0.662 0.000 0.789 227 S HN 0.931 nan 8.310 nan 0.000 0.490 228 W N 1.910 123.219 121.300 0.016 0.000 2.465 228 W HA 0.271 4.940 4.660 0.014 0.000 0.268 228 W C 1.406 177.939 176.519 0.023 0.000 1.242 228 W CA 0.273 57.623 57.345 0.009 0.000 1.248 228 W CB -0.304 29.160 29.460 0.006 0.000 1.118 228 W HN 0.263 nan 8.180 nan 0.000 0.587 229 S N 0.933 116.736 115.700 0.172 0.000 2.474 229 S HA 0.302 4.783 4.470 0.018 0.000 0.320 229 S C 0.818 175.465 174.600 0.079 0.000 1.067 229 S CA -0.645 57.632 58.200 0.128 0.000 1.127 229 S CB 0.184 63.458 63.200 0.123 0.000 0.971 229 S HN 0.110 nan 8.310 nan 0.000 0.472 230 I N 5.749 126.366 120.570 0.077 0.000 2.353 230 I HA -0.002 4.179 4.170 0.018 0.000 0.248 230 I C -0.896 175.256 176.117 0.058 0.000 1.119 230 I CA 0.551 61.884 61.300 0.054 0.000 1.417 230 I CB -0.890 37.140 38.000 0.051 0.000 1.078 230 I HN 0.468 nan 8.210 nan 0.000 0.421 231 P HA -0.107 nan 4.420 nan 0.000 0.216 231 P C 0.666 178.038 177.300 0.119 0.000 1.153 231 P CA 1.130 64.279 63.100 0.082 0.000 0.848 231 P CB -0.011 31.738 31.700 0.081 0.000 0.787 235 H N 0.273 119.359 119.070 0.028 0.000 2.290 235 H HA -0.118 4.450 4.556 0.019 0.000 0.298 235 H C 1.881 177.230 175.328 0.035 0.000 1.087 235 H CA 2.350 58.417 56.048 0.031 0.000 1.291 235 H CB 0.205 29.990 29.762 0.039 0.000 1.369 235 H HN 0.198 nan 8.280 nan 0.000 0.492 236 V N 0.983 121.010 119.914 0.188 0.000 2.358 236 V HA -0.213 3.918 4.120 0.018 0.000 0.246 236 V C 2.634 178.791 176.094 0.106 0.000 1.047 236 V CA 1.991 64.356 62.300 0.109 0.000 1.035 236 V CB -0.612 31.244 31.823 0.055 0.000 0.658 236 V HN 0.419 nan 8.190 nan 0.000 0.452 237 R N 0.315 120.870 120.500 0.092 0.000 2.083 237 R HA -0.216 4.135 4.340 0.018 0.000 0.237 237 R C 2.218 178.557 176.300 0.064 0.000 1.137 237 R CA 2.078 58.219 56.100 0.068 0.000 0.951 237 R CB -0.228 30.101 30.300 0.047 0.000 0.851 237 R HN 0.605 nan 8.270 nan 0.000 0.434 238 E N -0.360 119.881 120.200 0.068 0.000 2.265 238 E HA -0.146 4.214 4.350 0.018 0.000 0.196 238 E C 1.698 178.330 176.600 0.054 0.000 0.996 238 E CA 0.740 57.169 56.400 0.049 0.000 0.832 238 E CB 0.241 29.962 29.700 0.034 0.000 0.756 238 E HN 0.161 nan 8.360 nan 0.000 0.491 239 K N 0.236 120.683 120.400 0.079 0.000 2.244 239 K HA 0.056 4.387 4.320 0.018 0.000 0.200 239 K C 1.022 177.653 176.600 0.051 0.000 1.052 239 K CA 0.313 56.642 56.287 0.070 0.000 0.980 239 K CB 0.071 32.634 32.500 0.105 0.000 0.838 239 K HN 0.089 nan 8.250 nan 0.000 0.481 240 V N -1.585 118.361 119.914 0.054 0.000 2.904 240 V HA 0.538 4.669 4.120 0.018 0.000 0.305 240 V C 1.267 177.387 176.094 0.043 0.000 1.067 240 V CA -0.093 62.233 62.300 0.043 0.000 1.044 240 V CB 1.317 33.170 31.823 0.051 0.000 1.050 240 V HN 0.200 nan 8.190 nan 0.000 0.475 241 G N 2.284 111.106 108.800 0.037 0.000 2.623 241 G HA2 0.182 4.152 3.960 0.018 0.000 0.214 241 G HA3 0.182 4.152 3.960 0.018 0.000 0.214 241 G C 0.557 175.489 174.900 0.054 0.000 1.138 241 G CA -0.106 45.016 45.100 0.037 0.000 0.794 241 G HN 0.669 nan 8.290 nan 0.000 0.535 242 I N 1.626 122.238 120.570 0.070 0.000 2.428 242 I HA 0.234 4.415 4.170 0.018 0.000 0.289 242 I C -2.155 174.032 176.117 0.117 0.000 1.019 242 I CA -2.178 59.181 61.300 0.099 0.000 1.351 242 I CB 1.802 39.874 38.000 0.119 0.000 1.412 242 I HN -0.138 nan 8.210 nan 0.000 0.513 243 P HA 0.094 nan 4.420 nan 0.000 0.266 243 P C -0.852 176.530 177.300 0.138 0.000 1.195 243 P CA 0.096 63.271 63.100 0.125 0.000 0.768 243 P CB 0.439 32.229 31.700 0.151 0.000 0.838 244 I N 3.163 123.768 120.570 0.060 0.000 2.378 244 I HA 0.257 4.438 4.170 0.018 0.000 0.291 244 I C -0.136 175.929 176.117 -0.086 0.000 0.992 244 I CA -0.650 60.671 61.300 0.035 0.000 1.154 244 I CB 1.584 39.613 38.000 0.047 0.000 1.315 244 I HN 0.019 nan 8.210 nan 0.000 0.448 245 V N 5.542 125.359 119.914 -0.162 0.000 2.417 245 V HA 0.591 4.722 4.120 0.018 0.000 0.291 245 V C 0.543 176.545 176.094 -0.153 0.000 1.024 245 V CA -0.799 61.318 62.300 -0.305 0.000 0.861 245 V CB 1.703 33.070 31.823 -0.760 0.000 0.985 245 V HN 0.872 nan 8.190 nan 0.000 0.436 246 A N 3.074 125.813 122.820 -0.135 0.000 2.388 246 A HA 0.545 4.876 4.320 0.018 0.000 0.257 246 A C 0.245 177.762 177.584 -0.112 0.000 1.095 246 A CA 0.065 52.045 52.037 -0.094 0.000 0.791 246 A CB 0.647 19.603 19.000 -0.074 0.000 1.029 246 A HN 0.909 nan 8.150 nan 0.000 0.489 247 D N 0.083 120.416 120.400 -0.113 0.000 2.973 247 D HA 0.031 4.682 4.640 0.018 0.000 0.187 247 D C 1.439 177.621 176.300 -0.196 0.000 1.467 247 D CA 0.335 54.219 54.000 -0.193 0.000 1.515 247 D CB -0.296 40.401 40.800 -0.172 0.000 1.182 247 D HN 0.399 nan 8.370 nan 0.000 0.213 248 Q N 0.436 120.149 119.800 -0.145 0.000 2.364 248 Q HA 0.176 4.526 4.340 0.018 0.000 0.209 248 Q C 1.675 177.707 176.000 0.054 0.000 0.977 248 Q CA 1.289 57.099 55.803 0.011 0.000 0.885 248 Q CB -0.178 28.517 28.738 -0.071 0.000 0.941 248 Q HN 0.351 nan 8.270 nan 0.000 0.464 249 A N 0.154 122.954 122.820 -0.033 0.000 2.119 249 A HA 0.279 4.610 4.320 0.018 0.000 0.217 249 A C 1.054 178.691 177.584 0.089 0.000 1.153 249 A CA 0.825 52.856 52.037 -0.010 0.000 0.692 249 A CB 0.014 18.995 19.000 -0.032 0.000 0.799 249 A HN 0.239 nan 8.150 nan 0.000 0.458 250 A N -1.358 121.520 122.820 0.097 0.000 2.316 250 A HA 0.678 5.008 4.320 0.018 0.000 0.324 250 A C -0.061 177.606 177.584 0.138 0.000 1.375 250 A CA -0.475 51.619 52.037 0.096 0.000 0.882 250 A CB 0.086 19.080 19.000 -0.012 0.000 1.152 250 A HN 0.226 nan 8.150 nan 0.000 0.512 251 F N 0.950 120.896 119.950 -0.006 0.000 2.532 251 F HA 0.129 4.666 4.527 0.017 0.000 0.278 251 F C 1.848 177.659 175.800 0.019 0.000 0.975 251 F CA 1.508 59.510 58.000 0.005 0.000 1.292 251 F CB 0.100 39.122 39.000 0.036 0.000 1.112 251 F HN 0.528 nan 8.300 nan 0.000 0.703 252 T N -1.415 113.291 114.554 0.255 0.000 2.897 252 T HA 0.290 4.651 4.350 0.018 0.000 0.278 252 T C 0.999 175.754 174.700 0.093 0.000 0.981 252 T CA -0.494 61.711 62.100 0.175 0.000 0.973 252 T CB 1.263 70.289 68.868 0.263 0.000 1.092 252 T HN 0.070 nan 8.240 nan 0.000 0.543 253 L N 0.341 121.560 121.223 -0.008 0.000 2.079 253 L HA 0.011 4.362 4.340 0.018 0.000 0.210 253 L C 2.167 178.924 176.870 -0.189 0.000 1.081 253 L CA 1.726 56.461 54.840 -0.175 0.000 0.752 253 L CB -1.133 40.701 42.059 -0.375 0.000 0.896 253 L HN 0.809 nan 8.230 nan 0.000 0.433 254 Y N -0.489 119.858 120.300 0.079 0.000 2.242 254 Y HA -0.178 4.383 4.550 0.018 0.000 0.291 254 Y C 2.424 178.411 175.900 0.146 0.000 1.137 254 Y CA 1.247 59.418 58.100 0.118 0.000 1.181 254 Y CB -0.611 37.904 38.460 0.092 0.000 0.989 254 Y HN 0.242 nan 8.280 nan 0.000 0.527 255 D N -0.264 120.283 120.400 0.245 0.000 2.097 255 D HA -0.155 4.496 4.640 0.018 0.000 0.195 255 D C 2.377 178.748 176.300 0.117 0.000 0.989 255 D CA 1.402 55.508 54.000 0.177 0.000 0.827 255 D CB -0.546 40.358 40.800 0.173 0.000 0.966 255 D HN 0.165 nan 8.370 nan 0.000 0.456 256 V N 0.809 120.776 119.914 0.088 0.000 2.287 256 V HA -0.289 3.841 4.120 0.018 0.000 0.248 256 V C 2.282 178.415 176.094 0.065 0.000 1.053 256 V CA 1.543 63.869 62.300 0.044 0.000 1.027 256 V CB -0.721 31.108 31.823 0.010 0.000 0.646 256 V HN 0.167 nan 8.190 nan 0.000 0.447 257 Y N 1.071 121.357 120.300 -0.024 0.000 2.181 257 Y HA -0.196 4.364 4.550 0.018 0.000 0.288 257 Y C 2.607 178.517 175.900 0.017 0.000 1.146 257 Y CA 1.847 59.938 58.100 -0.016 0.000 1.164 257 Y CB -0.153 38.292 38.460 -0.025 0.000 0.982 257 Y HN 0.238 nan 8.280 nan 0.000 0.515 258 E N 0.373 120.591 120.200 0.030 0.000 2.077 258 E HA -0.186 4.175 4.350 0.018 0.000 0.193 258 E C 2.382 178.933 176.600 -0.082 0.000 0.989 258 E CA 1.590 57.965 56.400 -0.041 0.000 0.800 258 E CB -0.443 29.305 29.700 0.080 0.000 0.746 258 E HN 0.600 nan 8.360 nan 0.000 0.452 259 I N 0.379 120.926 120.570 -0.039 0.000 2.226 259 I HA -0.308 3.873 4.170 0.018 0.000 0.245 259 I C 2.493 178.560 176.117 -0.083 0.000 1.100 259 I CA 0.717 61.990 61.300 -0.044 0.000 1.374 259 I CB -0.236 37.749 38.000 -0.025 0.000 1.057 259 I HN 0.118 nan 8.210 nan 0.000 0.413 260 C N 0.130 119.360 119.300 -0.118 0.000 2.462 260 C HA -0.147 4.324 4.460 0.018 0.000 0.278 260 C C 2.953 177.829 174.990 -0.189 0.000 1.253 260 C CA 0.758 59.694 59.018 -0.137 0.000 1.713 260 C CB -1.106 26.557 27.740 -0.128 0.000 2.049 260 C HN 0.457 nan 8.230 nan 0.000 0.477 261 R N 0.683 120.982 120.500 -0.335 0.000 2.117 261 R HA -0.184 4.167 4.340 0.018 0.000 0.243 261 R C 1.866 178.064 176.300 -0.170 0.000 1.143 261 R CA 1.649 57.547 56.100 -0.337 0.000 0.968 261 R CB -0.200 29.777 30.300 -0.538 0.000 0.863 261 R HN 0.650 nan 8.270 nan 0.000 0.444 262 Q N -0.391 119.333 119.800 -0.128 0.000 2.360 262 Q HA 0.137 4.488 4.340 0.018 0.000 0.202 262 Q C -0.302 175.669 176.000 -0.049 0.000 0.915 262 Q CA -0.289 55.474 55.803 -0.067 0.000 0.943 262 Q CB 0.795 29.509 28.738 -0.039 0.000 1.064 262 Q HN 0.122 nan 8.270 nan 0.000 0.511 263 R N -0.641 119.822 120.500 -0.061 0.000 3.416 263 R HA -0.221 4.130 4.340 0.018 0.000 0.263 263 R C 0.480 176.765 176.300 -0.026 0.000 1.053 263 R CA 0.743 56.818 56.100 -0.043 0.000 0.705 263 R CB -2.253 28.028 30.300 -0.032 0.000 1.124 263 R HN 0.440 nan 8.270 nan 0.000 0.444 264 A N -0.824 121.980 122.820 -0.028 0.000 2.119 264 A HA 0.441 4.772 4.320 0.018 0.000 0.216 264 A C 0.960 178.535 177.584 -0.014 0.000 1.152 264 A CA 1.278 53.309 52.037 -0.010 0.000 0.708 264 A CB 0.320 19.317 19.000 -0.005 0.000 0.805 264 A HN 0.621 nan 8.150 nan 0.000 0.460 265 A N -0.853 121.948 122.820 -0.032 0.000 2.594 265 A HA 0.609 4.939 4.320 0.018 0.000 0.291 265 A C -1.398 176.151 177.584 -0.057 0.000 1.105 265 A CA -0.740 51.269 52.037 -0.047 0.000 0.694 265 A CB 0.791 19.750 19.000 -0.069 0.000 1.291 265 A HN 0.115 nan 8.150 nan 0.000 0.410 269 C N 7.878 127.102 119.300 -0.127 0.000 2.239 269 C HA 0.828 5.299 4.460 0.018 0.000 0.325 269 C C -0.252 174.667 174.990 -0.118 0.000 1.231 269 C CA -0.282 58.681 59.018 -0.093 0.000 1.652 269 C CB -0.556 27.160 27.740 -0.041 0.000 2.284 269 C HN 0.683 nan 8.230 nan 0.000 0.499 270 I N 4.791 125.305 120.570 -0.094 0.000 2.827 270 I HA 0.755 4.936 4.170 0.018 0.000 0.298 270 I C -0.058 176.003 176.117 -0.094 0.000 1.235 270 I CA -0.017 61.206 61.300 -0.129 0.000 1.021 270 I CB 2.198 40.113 38.000 -0.142 0.000 1.259 270 I HN 0.729 nan 8.210 nan 0.000 0.427 271 G N 4.663 113.394 108.800 -0.115 0.000 2.818 271 G HA2 0.525 4.496 3.960 0.018 0.000 0.286 271 G HA3 0.525 4.496 3.960 0.018 0.000 0.286 271 G C -2.523 172.302 174.900 -0.125 0.000 1.364 271 G CA -0.989 44.044 45.100 -0.112 0.000 0.938 271 G HN 0.387 nan 8.290 nan 0.000 0.490 272 P HA -0.210 nan 4.420 nan 0.000 0.216 272 P C 1.516 178.777 177.300 -0.066 0.000 1.150 272 P CA 0.895 63.957 63.100 -0.064 0.000 0.843 272 P CB 0.259 31.940 31.700 -0.032 0.000 0.787 273 R N 0.643 121.085 120.500 -0.097 0.000 2.096 273 R HA -0.156 4.195 4.340 0.018 0.000 0.235 273 R C 1.960 178.197 176.300 -0.105 0.000 1.127 273 R CA 1.668 57.716 56.100 -0.086 0.000 0.968 273 R CB -0.193 30.039 30.300 -0.113 0.000 0.861 273 R HN 0.124 nan 8.270 nan 0.000 0.440 274 E N 0.140 120.186 120.200 -0.257 0.000 2.051 274 E HA -0.104 4.257 4.350 0.018 0.000 0.189 274 E C 1.635 178.163 176.600 -0.121 0.000 0.979 274 E CA 0.938 57.072 56.400 -0.443 0.000 0.803 274 E CB -0.054 29.042 29.700 -1.006 0.000 0.761 274 E HN 0.241 nan 8.360 nan 0.000 0.451 275 I N -0.875 119.629 120.570 -0.110 0.000 3.226 275 I HA 0.186 4.367 4.170 0.018 0.000 0.277 275 I C 1.029 177.135 176.117 -0.019 0.000 1.243 275 I CA 0.975 62.248 61.300 -0.045 0.000 1.459 275 I CB 0.432 38.390 38.000 -0.070 0.000 1.093 275 I HN 0.221 nan 8.210 nan 0.000 0.453 276 G N -0.205 108.594 108.800 -0.002 0.000 2.141 276 G HA2 0.192 4.163 3.960 0.018 0.000 0.164 276 G HA3 0.192 4.163 3.960 0.018 0.000 0.164 276 G C 0.615 175.548 174.900 0.056 0.000 1.009 276 G CA -0.304 44.822 45.100 0.042 0.000 0.677 276 G HN 1.210 nan 8.290 nan 0.000 0.508 277 G N -1.404 107.415 108.800 0.032 0.000 2.316 277 G HA2 0.225 4.196 3.960 0.018 0.000 0.349 277 G HA3 0.225 4.196 3.960 0.018 0.000 0.349 277 G C 0.714 175.617 174.900 0.004 0.000 1.274 277 G CA -0.091 45.042 45.100 0.054 0.000 1.018 277 G HN 0.766 nan 8.290 nan 0.000 0.486 278 I N 0.217 120.788 120.570 0.002 0.000 2.162 278 I HA -0.083 4.098 4.170 0.018 0.000 0.238 278 I C 2.899 178.889 176.117 -0.213 0.000 1.076 278 I CA 1.965 63.190 61.300 -0.126 0.000 1.353 278 I CB -0.287 37.579 38.000 -0.223 0.000 1.063 278 I HN 0.699 nan 8.210 nan 0.000 0.408 279 Q N 1.165 120.821 119.800 -0.239 0.000 2.124 279 Q HA -0.092 4.259 4.340 0.018 0.000 0.202 279 Q C -1.290 174.652 176.000 -0.098 0.000 0.977 279 Q CA 0.946 56.630 55.803 -0.199 0.000 0.850 279 Q CB -0.865 27.881 28.738 0.014 0.000 0.901 279 Q HN 0.315 nan 8.270 nan 0.000 0.429 284 A N 1.829 124.596 122.820 -0.087 0.000 1.902 284 A HA -0.007 4.324 4.320 0.018 0.000 0.217 284 A C 2.283 179.824 177.584 -0.072 0.000 1.181 284 A CA 2.195 54.185 52.037 -0.078 0.000 0.623 284 A CB -0.646 18.307 19.000 -0.078 0.000 0.818 284 A HN 0.355 nan 8.150 nan 0.000 0.443 285 A N -0.211 122.560 122.820 -0.082 0.000 1.933 285 A HA 0.173 4.504 4.320 0.018 0.000 0.218 285 A C 2.471 180.009 177.584 -0.077 0.000 1.175 285 A CA 1.993 53.978 52.037 -0.086 0.000 0.628 285 A CB -0.907 18.032 19.000 -0.102 0.000 0.814 285 A HN 1.033 nan 8.150 nan 0.000 0.444 286 A N -0.595 122.183 122.820 -0.071 0.000 1.930 286 A HA 0.036 4.366 4.320 0.018 0.000 0.217 286 A C 2.212 179.772 177.584 -0.040 0.000 1.175 286 A CA 1.696 53.698 52.037 -0.059 0.000 0.627 286 A CB -0.817 18.149 19.000 -0.056 0.000 0.815 286 A HN 0.363 nan 8.150 nan 0.000 0.443 287 V N -0.128 119.766 119.914 -0.034 0.000 2.307 287 V HA -0.228 3.903 4.120 0.018 0.000 0.245 287 V C 3.062 179.157 176.094 0.001 0.000 1.045 287 V CA 1.866 64.169 62.300 0.005 0.000 1.024 287 V CB -1.253 30.585 31.823 0.024 0.000 0.651 287 V HN 0.607 nan 8.190 nan 0.000 0.449 288 A N -0.249 122.556 122.820 -0.026 0.000 1.883 288 A HA -0.306 4.025 4.320 0.018 0.000 0.217 288 A C 2.283 179.843 177.584 -0.040 0.000 1.186 288 A CA 2.178 54.192 52.037 -0.038 0.000 0.624 288 A CB -0.594 18.372 19.000 -0.056 0.000 0.822 288 A HN 0.642 nan 8.150 nan 0.000 0.444 289 E N -0.107 120.065 120.200 -0.047 0.000 2.038 289 E HA -0.185 4.176 4.350 0.018 0.000 0.195 289 E C 2.085 178.667 176.600 -0.031 0.000 1.000 289 E CA 1.295 57.666 56.400 -0.048 0.000 0.803 289 E CB -0.320 29.343 29.700 -0.061 0.000 0.750 289 E HN 0.524 nan 8.360 nan 0.000 0.448 290 A N 0.591 123.399 122.820 -0.019 0.000 2.076 290 A HA -0.063 4.267 4.320 0.018 0.000 0.220 290 A C 2.115 179.697 177.584 -0.002 0.000 1.160 290 A CA 1.646 53.681 52.037 -0.004 0.000 0.653 290 A CB -0.434 18.573 19.000 0.013 0.000 0.801 290 A HN 0.386 nan 8.150 nan 0.000 0.455 291 A N -1.903 120.911 122.820 -0.010 0.000 2.345 291 A HA 0.457 4.787 4.320 0.018 0.000 0.225 291 A C 1.589 179.157 177.584 -0.027 0.000 1.243 291 A CA 0.956 52.981 52.037 -0.021 0.000 0.875 291 A CB -0.835 18.145 19.000 -0.033 0.000 0.929 291 A HN 1.828 nan 8.150 nan 0.000 0.502 292 G N -0.727 108.058 108.800 -0.026 0.000 2.176 292 G HA2 -0.215 3.756 3.960 0.018 0.000 0.252 292 G HA3 -0.215 3.756 3.960 0.018 0.000 0.252 292 G C -0.055 174.826 174.900 -0.033 0.000 1.024 292 G CA 0.647 45.731 45.100 -0.027 0.000 0.755 292 G HN 0.482 nan 8.290 nan 0.000 0.507 293 L N -1.081 120.117 121.223 -0.041 0.000 2.319 293 L HA 0.669 5.020 4.340 0.018 0.000 0.267 293 L C 0.555 177.391 176.870 -0.057 0.000 1.011 293 L CA -1.162 53.648 54.840 -0.049 0.000 0.818 293 L CB 1.777 43.803 42.059 -0.055 0.000 1.316 293 L HN 0.007 nan 8.230 nan 0.000 0.432 294 K N 1.428 121.790 120.400 -0.063 0.000 2.185 294 K HA 0.616 4.947 4.320 0.018 0.000 0.240 294 K C -1.109 175.440 176.600 -0.084 0.000 0.983 294 K CA -0.884 55.361 56.287 -0.070 0.000 0.873 294 K CB 2.049 34.515 32.500 -0.057 0.000 1.118 294 K HN 0.261 nan 8.250 nan 0.000 0.441 295 I N 1.211 121.727 120.570 -0.090 0.000 2.441 295 I HA 0.200 4.381 4.170 0.018 0.000 0.295 295 I C -0.321 175.736 176.117 -0.100 0.000 0.994 295 I CA -0.715 60.526 61.300 -0.098 0.000 1.144 295 I CB 1.366 39.305 38.000 -0.102 0.000 1.314 295 I HN 0.661 nan 8.210 nan 0.000 0.445 296 C N 7.674 126.915 119.300 -0.099 0.000 2.379 296 C HA 0.541 5.012 4.460 0.018 0.000 0.323 296 C C -0.002 174.922 174.990 -0.109 0.000 1.262 296 C CA -0.678 58.282 59.018 -0.097 0.000 1.581 296 C CB 0.292 28.002 27.740 -0.049 0.000 2.221 296 C HN 0.530 nan 8.230 nan 0.000 0.497 297 I N 5.712 126.193 120.570 -0.149 0.000 2.505 297 I HA 0.136 4.317 4.170 0.018 0.000 0.287 297 I C 0.573 176.595 176.117 -0.158 0.000 1.104 297 I CA 0.574 61.787 61.300 -0.145 0.000 1.387 297 I CB -0.362 37.544 38.000 -0.156 0.000 1.404 297 I HN 0.770 nan 8.210 nan 0.000 0.528 298 H N 5.199 124.142 119.070 -0.211 0.000 2.620 298 H HA 0.320 4.886 4.556 0.017 0.000 0.313 298 H C 0.196 175.373 175.328 -0.252 0.000 1.075 298 H CA 0.249 56.159 56.048 -0.230 0.000 1.397 298 H CB 1.121 30.755 29.762 -0.213 0.000 1.446 298 H HN 0.669 nan 8.280 nan 0.000 0.493 299 S N 2.803 118.052 115.700 -0.751 0.000 2.566 299 S HA 0.719 5.199 4.470 0.018 0.000 0.277 299 S C -0.682 173.472 174.600 -0.743 0.000 1.150 299 S CA 0.029 57.874 58.200 -0.591 0.000 1.032 299 S CB 0.197 63.118 63.200 -0.465 0.000 1.157 299 S HN 0.914 nan 8.310 nan 0.000 0.507 300 S N -0.450 114.895 115.700 -0.592 0.000 2.615 300 S HA 0.554 5.035 4.470 0.018 0.000 0.269 300 S C -1.446 172.753 174.600 -0.669 0.000 1.161 300 S CA -0.751 57.032 58.200 -0.695 0.000 0.817 300 S CB 0.114 63.029 63.200 -0.476 0.000 1.131 300 S HN 0.389 nan 8.310 nan 0.000 0.467 301 F N 2.832 122.434 119.950 -0.580 0.000 2.685 301 F HA 0.377 4.919 4.527 0.025 0.000 0.349 301 F C 1.523 176.543 175.800 -1.299 0.000 1.294 301 F CA -0.086 57.257 58.000 -1.096 0.000 1.201 301 F CB -1.260 37.078 39.000 -1.103 0.000 1.615 301 F HN 0.856 nan 8.300 nan 0.000 0.674 302 T N -3.034 111.130 114.554 -0.650 0.000 2.551 302 T HA 0.750 5.111 4.350 0.018 0.000 0.249 302 T C 0.313 174.998 174.700 -0.025 0.000 0.851 302 T CA -0.212 61.687 62.100 -0.336 0.000 1.149 302 T CB 1.664 70.401 68.868 -0.218 0.000 1.456 302 T HN 0.241 nan 8.240 nan 0.000 0.514 303 T N -2.957 111.603 114.554 0.010 0.000 2.762 303 T HA 0.606 4.967 4.350 0.018 0.000 0.272 303 T C 1.647 176.364 174.700 0.027 0.000 0.982 303 T CA -0.036 62.113 62.100 0.081 0.000 1.013 303 T CB 0.889 69.779 68.868 0.038 0.000 1.309 303 T HN 0.879 nan 8.240 nan 0.000 0.572 304 G N -0.184 108.612 108.800 -0.006 0.000 2.479 304 G HA2 -0.033 3.938 3.960 0.018 0.000 0.220 304 G HA3 -0.033 3.938 3.960 0.018 0.000 0.220 304 G C 1.356 176.090 174.900 -0.277 0.000 1.115 304 G CA 0.675 45.685 45.100 -0.150 0.000 0.757 304 G HN 0.724 nan 8.290 nan 0.000 0.560 305 I N 0.590 120.942 120.570 -0.363 0.000 2.179 305 I HA -0.157 4.024 4.170 0.018 0.000 0.242 305 I C 2.938 178.943 176.117 -0.186 0.000 1.088 305 I CA 1.450 62.428 61.300 -0.537 0.000 1.357 305 I CB -0.499 37.218 38.000 -0.473 0.000 1.051 305 I HN 0.064 nan 8.210 nan 0.000 0.409 306 T N 0.034 114.525 114.554 -0.104 0.000 2.788 306 T HA -0.147 4.214 4.350 0.018 0.000 0.268 306 T C 1.876 176.580 174.700 0.006 0.000 1.044 306 T CA 1.857 63.935 62.100 -0.037 0.000 1.139 306 T CB -0.299 68.526 68.868 -0.072 0.000 0.867 306 T HN 0.377 nan 8.240 nan 0.000 0.454 307 T N 1.242 115.795 114.554 -0.003 0.000 2.684 307 T HA -0.149 4.212 4.350 0.018 0.000 0.267 307 T C 2.290 177.072 174.700 0.136 0.000 1.036 307 T CA 1.342 63.468 62.100 0.044 0.000 1.148 307 T CB -0.712 68.155 68.868 -0.002 0.000 0.863 307 T HN 0.468 nan 8.240 nan 0.000 0.436 308 C N 1.543 120.934 119.300 0.152 0.000 2.440 308 C HA 0.161 4.632 4.460 0.018 0.000 0.278 308 C C 3.233 178.485 174.990 0.436 0.000 1.295 308 C CA 0.144 59.383 59.018 0.369 0.000 1.738 308 C CB -1.474 26.533 27.740 0.445 0.000 1.987 308 C HN 0.658 nan 8.230 nan 0.000 0.492 309 A N 0.936 123.936 122.820 0.301 0.000 1.877 309 A HA -0.205 4.126 4.320 0.018 0.000 0.216 309 A C 2.004 179.705 177.584 0.196 0.000 1.186 309 A CA 1.691 53.885 52.037 0.261 0.000 0.620 309 A CB -0.575 18.525 19.000 0.166 0.000 0.822 309 A HN 0.715 nan 8.150 nan 0.000 0.443 310 E N -1.426 118.855 120.200 0.136 0.000 2.204 310 E HA -0.176 4.184 4.350 0.018 0.000 0.194 310 E C 1.942 178.597 176.600 0.092 0.000 0.989 310 E CA 0.793 57.239 56.400 0.076 0.000 0.824 310 E CB -0.292 29.429 29.700 0.035 0.000 0.756 310 E HN 0.809 nan 8.360 nan 0.000 0.477 311 H N 0.784 119.887 119.070 0.056 0.000 2.326 311 H HA -0.102 4.465 4.556 0.018 0.000 0.301 311 H C 1.847 177.085 175.328 -0.151 0.000 1.081 311 H CA 1.372 57.383 56.048 -0.061 0.000 1.334 311 H CB 0.201 29.863 29.762 -0.167 0.000 1.385 311 H HN 0.279 nan 8.280 nan 0.000 0.504 312 H N 0.205 119.354 119.070 0.131 0.000 2.423 312 H HA -0.059 4.508 4.556 0.018 0.000 0.297 312 H C 2.673 177.990 175.328 -0.019 0.000 1.075 312 H CA 1.054 57.157 56.048 0.092 0.000 1.342 312 H CB 0.227 30.118 29.762 0.215 0.000 1.395 312 H HN 0.391 nan 8.280 nan 0.000 0.530 313 I N 0.234 120.845 120.570 0.067 0.000 2.226 313 I HA -0.176 4.005 4.170 0.018 0.000 0.245 313 I C 2.809 178.876 176.117 -0.084 0.000 1.100 313 I CA 1.173 62.458 61.300 -0.025 0.000 1.374 313 I CB -0.448 37.529 38.000 -0.039 0.000 1.057 313 I HN 0.218 nan 8.210 nan 0.000 0.413 314 G N 1.062 109.779 108.800 -0.139 0.000 2.446 314 G HA2 -0.208 3.763 3.960 0.018 0.000 0.217 314 G HA3 -0.208 3.763 3.960 0.018 0.000 0.217 314 G C 1.700 176.475 174.900 -0.209 0.000 1.168 314 G CA 0.532 45.510 45.100 -0.204 0.000 0.771 314 G HN 0.266 nan 8.290 nan 0.000 0.551 315 L N 0.640 121.691 121.223 -0.287 0.000 2.079 315 L HA -0.084 4.267 4.340 0.018 0.000 0.210 315 L C 3.268 180.100 176.870 -0.064 0.000 1.081 315 L CA 1.068 55.745 54.840 -0.272 0.000 0.752 315 L CB -0.322 41.440 42.059 -0.495 0.000 0.896 315 L HN 0.327 nan 8.230 nan 0.000 0.433 316 A N -0.544 122.277 122.820 0.002 0.000 2.167 316 A HA 0.119 4.450 4.320 0.018 0.000 0.214 316 A C 1.131 178.784 177.584 0.115 0.000 1.151 316 A CA 0.255 52.358 52.037 0.109 0.000 0.735 316 A CB -0.367 18.664 19.000 0.051 0.000 0.802 316 A HN 0.281 nan 8.150 nan 0.000 0.467 317 I N 1.271 121.828 120.570 -0.022 0.000 2.325 317 I HA 0.167 4.348 4.170 0.018 0.000 0.291 317 I C -1.236 174.701 176.117 -0.300 0.000 1.019 317 I CA -2.004 59.207 61.300 -0.148 0.000 1.302 317 I CB 1.905 39.824 38.000 -0.136 0.000 1.401 317 I HN 0.089 nan 8.210 nan 0.000 0.485 318 P HA -0.113 nan 4.420 nan 0.000 0.217 318 P C 0.096 177.231 177.300 -0.276 0.000 1.154 318 P CA 1.157 63.860 63.100 -0.662 0.000 0.841 318 P CB -0.055 31.186 31.700 -0.765 0.000 0.788 319 N N 1.125 119.699 118.700 -0.209 0.000 3.245 319 N HA 0.176 4.927 4.740 0.018 0.000 0.296 319 N C -0.516 174.926 175.510 -0.113 0.000 1.254 319 N CA -0.251 52.721 53.050 -0.130 0.000 1.190 319 N CB -0.303 38.119 38.487 -0.108 0.000 1.460 319 N HN 0.119 nan 8.380 nan 0.000 0.538 320 L N 0.316 121.475 121.223 -0.108 0.000 2.334 320 L HA 0.459 4.810 4.340 0.018 0.000 0.273 320 L C -0.058 176.767 176.870 -0.075 0.000 1.013 320 L CA -0.671 54.108 54.840 -0.102 0.000 0.816 320 L CB 1.723 43.709 42.059 -0.123 0.000 1.278 320 L HN 0.202 nan 8.230 nan 0.000 0.431 321 D N 0.138 120.491 120.400 -0.079 0.000 2.398 321 D HA 0.145 4.796 4.640 0.018 0.000 0.247 321 D C -0.217 176.029 176.300 -0.090 0.000 1.227 321 D CA 0.198 54.167 54.000 -0.051 0.000 0.980 321 D CB 0.905 41.687 40.800 -0.031 0.000 1.106 321 D HN 0.653 nan 8.370 nan 0.000 0.493 322 D N -0.088 120.262 120.400 -0.083 0.000 2.571 322 D HA 0.188 4.839 4.640 0.018 0.000 0.239 322 D C 0.385 176.513 176.300 -0.288 0.000 1.267 322 D CA -0.427 53.460 54.000 -0.188 0.000 0.823 322 D CB 0.159 40.902 40.800 -0.094 0.000 1.056 322 D HN 0.326 nan 8.370 nan 0.000 0.494 323 G N 0.456 109.150 108.800 -0.177 0.000 4.716 323 G HA2 0.075 4.046 3.960 0.018 0.000 0.282 323 G HA3 0.075 4.046 3.960 0.018 0.000 0.282 323 G C -0.063 174.717 174.900 -0.201 0.000 1.173 323 G CA -0.588 44.444 45.100 -0.113 0.000 0.913 323 G HN -0.050 nan 8.290 nan 0.000 0.566 324 N N 0.969 119.457 118.700 -0.354 0.000 2.381 324 N HA 0.058 4.809 4.740 0.018 0.000 0.241 324 N C 0.333 175.438 175.510 -0.676 0.000 1.279 324 N CA 0.355 53.149 53.050 -0.427 0.000 0.896 324 N CB 0.884 39.110 38.487 -0.437 0.000 1.118 324 N HN 0.396 nan 8.380 nan 0.000 0.438 325 Q N 0.604 119.903 119.800 -0.835 0.000 2.354 325 Q HA 0.517 4.868 4.340 0.018 0.000 0.244 325 Q C -0.075 175.621 176.000 -0.508 0.000 0.969 325 Q CA 0.037 55.042 55.803 -1.331 0.000 0.885 325 Q CB 1.730 29.904 28.738 -0.940 0.000 1.241 325 Q HN 0.574 nan 8.270 nan 0.000 0.461 329 Q N 2.720 121.654 119.800 -1.443 0.000 2.439 329 Q HA -0.073 4.278 4.340 0.018 0.000 0.211 329 Q C 1.591 177.283 176.000 -0.513 0.000 0.978 329 Q CA 1.534 56.542 55.803 -1.325 0.000 0.897 329 Q CB -0.883 27.204 28.738 -1.084 0.000 0.956 329 Q HN 0.586 nan 8.270 nan 0.000 0.483 330 L N 0.622 121.681 121.223 -0.274 0.000 2.418 330 L HA 0.101 4.452 4.340 0.018 0.000 0.218 330 L C 0.687 177.475 176.870 -0.137 0.000 1.125 330 L CA -0.113 54.660 54.840 -0.112 0.000 0.835 330 L CB 0.212 42.281 42.059 0.015 0.000 0.953 330 L HN -0.056 nan 8.230 nan 0.000 0.454 331 V N 0.196 120.047 119.914 -0.105 0.000 2.686 331 V HA -0.049 4.081 4.120 0.018 0.000 0.295 331 V C 1.178 177.226 176.094 -0.078 0.000 1.055 331 V CA -0.050 62.179 62.300 -0.118 0.000 1.050 331 V CB 1.489 33.324 31.823 0.020 0.000 0.984 331 V HN 0.249 nan 8.190 nan 0.000 0.482 332 Q N 3.208 122.952 119.800 -0.094 0.000 2.050 332 Q HA -0.109 4.242 4.340 0.018 0.000 0.202 332 Q C 0.519 176.518 176.000 -0.001 0.000 0.980 332 Q CA 1.869 57.642 55.803 -0.050 0.000 0.840 332 Q CB 0.189 28.891 28.738 -0.059 0.000 0.898 332 Q HN 0.830 nan 8.270 nan 0.000 0.424 333 E N 1.188 121.394 120.200 0.009 0.000 2.675 333 E HA 0.130 4.491 4.350 0.018 0.000 0.236 333 E C -1.605 175.033 176.600 0.063 0.000 1.059 333 E CA -0.405 56.021 56.400 0.042 0.000 0.775 333 E CB 0.888 30.601 29.700 0.022 0.000 1.356 333 E HN 0.242 nan 8.360 nan 0.000 0.403 334 D N 1.740 122.216 120.400 0.127 0.000 2.449 334 D HA -0.055 4.596 4.640 0.018 0.000 0.236 334 D C 1.268 177.600 176.300 0.053 0.000 1.149 334 D CA 0.145 54.228 54.000 0.138 0.000 0.878 334 D CB 0.842 41.812 40.800 0.283 0.000 1.198 334 D HN 0.517 nan 8.370 nan 0.000 0.446 335 I N 0.032 120.612 120.570 0.016 0.000 3.564 335 I HA 0.119 4.300 4.170 0.018 0.000 0.294 335 I C -0.064 176.020 176.117 -0.055 0.000 1.289 335 I CA -0.241 61.049 61.300 -0.016 0.000 1.325 335 I CB -0.015 37.973 38.000 -0.020 0.000 1.039 335 I HN -0.030 nan 8.210 nan 0.000 0.474 336 V N 2.846 122.699 119.914 -0.100 0.000 2.348 336 V HA 0.121 4.252 4.120 0.018 0.000 0.270 336 V C 1.452 177.478 176.094 -0.114 0.000 1.037 336 V CA 0.401 62.614 62.300 -0.144 0.000 0.872 336 V CB 1.201 32.862 31.823 -0.271 0.000 1.002 336 V HN 0.517 nan 8.190 nan 0.000 0.464 337 S N 2.835 118.498 115.700 -0.062 0.000 2.470 337 S HA 0.091 4.572 4.470 0.018 0.000 0.225 337 S C 0.680 175.228 174.600 -0.087 0.000 1.006 337 S CA 0.338 58.504 58.200 -0.056 0.000 0.934 337 S CB 0.080 63.267 63.200 -0.022 0.000 0.778 337 S HN 0.988 nan 8.310 nan 0.000 0.517 338 S N 0.417 116.054 115.700 -0.105 0.000 2.543 338 S HA 0.624 5.104 4.470 0.018 0.000 0.274 338 S C -3.400 171.082 174.600 -0.196 0.000 1.149 338 S CA -1.311 56.798 58.200 -0.151 0.000 0.866 338 S CB 1.714 64.852 63.200 -0.103 0.000 1.111 338 S HN 0.108 nan 8.310 nan 0.000 0.457 339 P HA 0.288 nan 4.420 nan 0.000 0.297 339 P C -1.007 176.062 177.300 -0.385 0.000 1.303 339 P CA -0.189 62.659 63.100 -0.420 0.000 0.753 339 P CB 0.380 31.631 31.700 -0.749 0.000 1.281 340 D N 0.025 120.260 120.400 -0.274 0.000 2.325 340 D HA 0.117 4.768 4.640 0.018 0.000 0.251 340 D C 0.678 176.845 176.300 -0.221 0.000 1.196 340 D CA -0.046 53.830 54.000 -0.207 0.000 0.866 340 D CB -0.087 40.675 40.800 -0.064 0.000 1.101 340 D HN 0.185 nan 8.370 nan 0.000 0.476 341 L N 2.899 123.840 121.223 -0.471 0.000 2.629 341 L HA 0.117 4.467 4.340 0.018 0.000 0.230 341 L C 0.702 177.572 176.870 -0.000 0.000 1.151 341 L CA 0.025 54.575 54.840 -0.482 0.000 0.924 341 L CB -0.053 41.201 42.059 -1.342 0.000 1.137 341 L HN 0.223 nan 8.230 nan 0.000 0.457 342 T N 1.933 116.610 114.554 0.204 0.000 2.727 342 T HA 0.231 4.592 4.350 0.018 0.000 0.295 342 T C -2.193 172.656 174.700 0.250 0.000 0.915 342 T CA -0.988 61.358 62.100 0.410 0.000 1.066 342 T CB 0.660 69.724 68.868 0.328 0.000 0.891 342 T HN -0.062 nan 8.240 nan 0.000 0.516 343 P HA 0.232 nan 4.420 nan 0.000 0.271 343 P C -0.512 176.902 177.300 0.190 0.000 1.218 343 P CA -0.449 62.773 63.100 0.204 0.000 0.780 343 P CB 0.544 32.355 31.700 0.184 0.000 0.901 344 K N 2.603 123.129 120.400 0.210 0.000 2.425 344 K HA 0.287 4.618 4.320 0.018 0.000 0.259 344 K C -0.348 176.385 176.600 0.221 0.000 0.978 344 K CA -0.578 55.818 56.287 0.183 0.000 0.883 344 K CB 0.632 33.234 32.500 0.170 0.000 1.110 344 K HN 0.319 nan 8.250 nan 0.000 0.436 345 N N 1.913 120.699 118.700 0.143 0.000 2.735 345 N HA -0.185 4.566 4.740 0.018 0.000 0.248 345 N C 0.421 175.951 175.510 0.033 0.000 1.083 345 N CA 1.377 54.503 53.050 0.126 0.000 0.703 345 N CB -1.134 37.490 38.487 0.229 0.000 1.005 345 N HN 1.139 nan 8.380 nan 0.000 0.550 346 G N -1.965 106.825 108.800 -0.018 0.000 2.176 346 G HA2 -0.281 3.690 3.960 0.018 0.000 0.252 346 G HA3 -0.281 3.690 3.960 0.018 0.000 0.252 346 G C -0.257 174.446 174.900 -0.330 0.000 1.024 346 G CA 0.589 45.588 45.100 -0.169 0.000 0.755 346 G HN 0.460 nan 8.290 nan 0.000 0.507 347 W N -1.374 120.032 121.300 0.177 0.000 3.032 347 W HA 0.742 5.414 4.660 0.020 0.000 0.335 347 W C -0.129 176.514 176.519 0.206 0.000 1.154 347 W CA -1.162 56.283 57.345 0.166 0.000 1.204 347 W CB 1.610 31.113 29.460 0.072 0.000 1.416 347 W HN 0.040 nan 8.180 nan 0.000 0.521 348 L N 3.431 124.954 121.223 0.501 0.000 2.415 348 L HA 0.267 4.618 4.340 0.018 0.000 0.268 348 L C -0.584 176.413 176.870 0.212 0.000 0.984 348 L CA -0.788 54.238 54.840 0.310 0.000 0.853 348 L CB 0.988 43.206 42.059 0.265 0.000 1.215 348 L HN 0.328 nan 8.230 nan 0.000 0.419 349 D N 2.692 123.179 120.400 0.144 0.000 2.449 349 D HA 0.108 4.758 4.640 0.018 0.000 0.236 349 D C 0.523 176.845 176.300 0.037 0.000 1.149 349 D CA 0.166 54.212 54.000 0.078 0.000 0.878 349 D CB 1.334 42.179 40.800 0.075 0.000 1.198 349 D HN 0.553 nan 8.370 nan 0.000 0.446 350 A N 2.621 125.450 122.820 0.014 0.000 2.573 350 A HA 0.003 4.334 4.320 0.018 0.000 0.250 350 A C -0.108 177.597 177.584 0.202 0.000 1.049 350 A CA 0.177 52.231 52.037 0.028 0.000 0.767 350 A CB -0.479 18.460 19.000 -0.100 0.000 0.965 350 A HN 0.287 nan 8.150 nan 0.000 0.514 351 F N 2.180 122.275 119.950 0.243 0.000 2.429 351 F HA 0.350 4.887 4.527 0.017 0.000 0.348 351 F C 1.566 177.553 175.800 0.312 0.000 1.109 351 F CA -0.354 57.729 58.000 0.138 0.000 1.232 351 F CB 0.782 39.790 39.000 0.014 0.000 1.157 351 F HN 0.557 nan 8.300 nan 0.000 0.564 352 R N 0.508 121.253 120.500 0.409 0.000 2.476 352 R HA 0.126 4.477 4.340 0.018 0.000 0.276 352 R C 0.180 176.586 176.300 0.177 0.000 0.941 352 R CA -0.219 56.059 56.100 0.296 0.000 1.088 352 R CB 0.155 30.574 30.300 0.199 0.000 1.216 352 R HN 0.388 nan 8.270 nan 0.000 0.533 353 K N 1.882 122.375 120.400 0.155 0.000 2.319 353 K HA 0.217 4.548 4.320 0.018 0.000 0.265 353 K C -2.315 174.297 176.600 0.020 0.000 1.000 353 K CA -2.135 54.184 56.287 0.054 0.000 0.943 353 K CB -0.115 32.387 32.500 0.002 0.000 0.950 353 K HN -0.142 nan 8.250 nan 0.000 0.485 354 P HA -0.055 nan 4.420 nan 0.000 0.266 354 P C 0.596 177.826 177.300 -0.117 0.000 1.193 354 P CA 0.916 63.974 63.100 -0.069 0.000 0.770 354 P CB 0.380 32.040 31.700 -0.066 0.000 0.836 355 G N 1.711 110.433 108.800 -0.130 0.000 2.566 355 G HA2 -0.313 3.658 3.960 0.018 0.000 0.280 355 G HA3 -0.313 3.658 3.960 0.018 0.000 0.280 355 G C 0.704 175.464 174.900 -0.233 0.000 1.225 355 G CA 0.144 45.150 45.100 -0.158 0.000 0.966 355 G HN 0.497 nan 8.290 nan 0.000 0.560 356 L N 2.204 123.317 121.223 -0.183 0.000 2.610 356 L HA 0.322 4.673 4.340 0.018 0.000 0.232 356 L C 2.321 179.311 176.870 0.200 0.000 1.149 356 L CA 0.968 55.818 54.840 0.015 0.000 0.872 356 L CB -0.678 41.561 42.059 0.301 0.000 0.992 356 L HN 1.989 nan 8.230 nan 0.000 0.447 357 G N 0.964 109.730 108.800 -0.056 0.000 2.221 357 G HA2 -0.326 3.645 3.960 0.018 0.000 0.265 357 G HA3 -0.326 3.645 3.960 0.018 0.000 0.265 357 G C 0.028 174.893 174.900 -0.059 0.000 1.041 357 G CA 0.570 45.660 45.100 -0.018 0.000 0.807 357 G HN 0.410 nan 8.290 nan 0.000 0.502 358 F N -2.225 117.692 119.950 -0.056 0.000 2.618 358 F HA 0.939 5.478 4.527 0.020 0.000 0.332 358 F C -0.214 175.537 175.800 -0.082 0.000 1.061 358 F CA -1.996 55.936 58.000 -0.113 0.000 0.974 358 F CB 1.311 40.246 39.000 -0.108 0.000 1.310 358 F HN 0.034 nan 8.300 nan 0.000 0.491 359 Q N 1.793 121.738 119.800 0.243 0.000 2.347 359 Q HA 0.534 4.885 4.340 0.018 0.000 0.271 359 Q C -1.222 174.888 176.000 0.184 0.000 1.064 359 Q CA -0.604 55.288 55.803 0.148 0.000 0.800 359 Q CB 3.036 31.793 28.738 0.031 0.000 1.304 359 Q HN 0.791 nan 8.270 nan 0.000 0.438 360 L N 0.824 122.146 121.223 0.165 0.000 2.343 360 L HA 0.635 4.986 4.340 0.018 0.000 0.275 360 L C 0.261 177.157 176.870 0.042 0.000 1.056 360 L CA -1.051 53.844 54.840 0.092 0.000 0.804 360 L CB 1.454 43.575 42.059 0.105 0.000 1.203 360 L HN 0.633 nan 8.230 nan 0.000 0.440 361 A N 1.689 124.520 122.820 0.019 0.000 2.666 361 A HA 0.270 4.601 4.320 0.018 0.000 0.312 361 A C 0.931 178.525 177.584 0.017 0.000 1.471 361 A CA -0.530 51.514 52.037 0.013 0.000 1.134 361 A CB -0.174 18.830 19.000 0.007 0.000 1.129 361 A HN 0.891 nan 8.150 nan 0.000 0.539 362 E N 1.807 122.019 120.200 0.020 0.000 2.136 362 E HA -0.318 4.042 4.350 0.018 0.000 0.208 362 E C 1.492 178.102 176.600 0.017 0.000 1.035 362 E CA 2.069 58.481 56.400 0.020 0.000 0.838 362 E CB -0.236 29.474 29.700 0.017 0.000 0.748 362 E HN 0.857 nan 8.360 nan 0.000 0.459 363 D N 0.903 121.311 120.400 0.014 0.000 2.144 363 D HA -0.178 4.473 4.640 0.018 0.000 0.199 363 D C 1.958 178.267 176.300 0.014 0.000 0.984 363 D CA 0.962 54.970 54.000 0.013 0.000 0.834 363 D CB -0.424 40.382 40.800 0.011 0.000 0.955 363 D HN 0.291 nan 8.370 nan 0.000 0.465 364 L N 0.359 121.590 121.223 0.014 0.000 2.109 364 L HA -0.090 4.261 4.340 0.018 0.000 0.207 364 L C 2.847 179.727 176.870 0.017 0.000 1.086 364 L CA 0.462 55.311 54.840 0.015 0.000 0.760 364 L CB -0.212 41.856 42.059 0.014 0.000 0.910 364 L HN -0.059 nan 8.230 nan 0.000 0.437 365 V N 0.213 120.137 119.914 0.017 0.000 2.343 365 V HA -0.271 3.860 4.120 0.018 0.000 0.247 365 V C 2.774 178.881 176.094 0.022 0.000 1.051 365 V CA 1.778 64.089 62.300 0.018 0.000 1.036 365 V CB -0.862 30.972 31.823 0.019 0.000 0.654 365 V HN 0.465 nan 8.190 nan 0.000 0.451 366 A N -0.404 122.428 122.820 0.021 0.000 1.902 366 A HA -0.199 4.132 4.320 0.018 0.000 0.217 366 A C 2.190 179.790 177.584 0.027 0.000 1.181 366 A CA 1.625 53.676 52.037 0.023 0.000 0.623 366 A CB -0.419 18.593 19.000 0.019 0.000 0.818 366 A HN 0.499 nan 8.150 nan 0.000 0.443 367 E N -0.311 119.903 120.200 0.023 0.000 2.153 367 E HA -0.115 4.246 4.350 0.018 0.000 0.194 367 E C 2.134 178.754 176.600 0.032 0.000 0.988 367 E CA 1.069 57.482 56.400 0.023 0.000 0.811 367 E CB -0.747 28.963 29.700 0.016 0.000 0.746 367 E HN 0.587 nan 8.360 nan 0.000 0.466 368 G N 1.222 110.042 108.800 0.034 0.000 2.402 368 G HA2 -0.260 3.711 3.960 0.018 0.000 0.216 368 G HA3 -0.260 3.711 3.960 0.018 0.000 0.216 368 G C 1.463 176.408 174.900 0.075 0.000 1.162 368 G CA 0.506 45.634 45.100 0.046 0.000 0.777 368 G HN 0.276 nan 8.290 nan 0.000 0.539 369 E N 0.152 120.392 120.200 0.067 0.000 2.153 369 E HA -0.043 4.318 4.350 0.018 0.000 0.194 369 E C 2.713 179.388 176.600 0.125 0.000 0.988 369 E CA 0.533 56.993 56.400 0.100 0.000 0.811 369 E CB -0.215 29.523 29.700 0.064 0.000 0.746 369 E HN 0.402 nan 8.360 nan 0.000 0.466 370 G N 1.287 110.131 108.800 0.075 0.000 2.404 370 G HA2 -0.269 3.702 3.960 0.018 0.000 0.215 370 G HA3 -0.269 3.702 3.960 0.018 0.000 0.215 370 G C 1.520 176.449 174.900 0.049 0.000 1.174 370 G CA 0.448 45.579 45.100 0.052 0.000 0.780 370 G HN 0.114 nan 8.290 nan 0.000 0.537 371 R N -0.988 119.548 120.500 0.060 0.000 2.096 371 R HA -0.090 4.260 4.340 0.018 0.000 0.235 371 R C 2.312 178.654 176.300 0.070 0.000 1.127 371 R CA 1.313 57.442 56.100 0.049 0.000 0.968 371 R CB -0.587 29.742 30.300 0.048 0.000 0.861 371 R HN 0.500 nan 8.270 nan 0.000 0.440 372 Y N 1.544 121.845 120.300 0.002 0.000 2.114 372 Y HA -0.216 4.344 4.550 0.017 0.000 0.284 372 Y C 2.345 178.245 175.900 0.001 0.000 1.143 372 Y CA 1.267 59.370 58.100 0.004 0.000 1.135 372 Y CB -0.609 37.854 38.460 0.006 0.000 0.980 372 Y HN 0.032 nan 8.280 nan 0.000 0.499 373 A N 0.733 123.478 122.820 -0.124 0.000 1.908 373 A HA -0.153 4.178 4.320 0.018 0.000 0.218 373 A C 2.406 179.880 177.584 -0.183 0.000 1.181 373 A CA 2.147 54.062 52.037 -0.203 0.000 0.627 373 A CB -1.557 17.421 19.000 -0.036 0.000 0.818 373 A HN 0.666 nan 8.150 nan 0.000 0.445 374 A N -0.095 122.663 122.820 -0.104 0.000 2.067 374 A HA 0.194 4.525 4.320 0.018 0.000 0.219 374 A C 1.719 179.247 177.584 -0.093 0.000 1.158 374 A CA 1.302 53.293 52.037 -0.077 0.000 0.661 374 A CB -0.686 18.292 19.000 -0.037 0.000 0.801 374 A HN 0.800 nan 8.150 nan 0.000 0.452 375 S N 0.000 115.621 115.700 -0.132 0.000 2.498 375 S HA 0.000 4.481 4.470 0.018 0.000 0.327 375 S CA 0.000 58.134 58.200 -0.111 0.000 1.107 375 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 375 S HN 0.000 nan 8.310 nan 0.000 0.517