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_F 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 0.000 176.105 176.094 0.018 0.000 1.182 4 V CA 0.000 62.315 62.300 0.025 0.000 1.235 4 V CB 0.000 31.845 31.823 0.037 0.000 1.184 5 K N 5.588 125.986 120.400 -0.004 0.000 2.395 5 K HA 0.674 5.012 4.320 0.031 0.000 0.247 5 K C -0.923 175.663 176.600 -0.023 0.000 0.973 5 K CA -0.940 55.339 56.287 -0.014 0.000 0.828 5 K CB 2.691 35.175 32.500 -0.027 0.000 1.272 5 K HN 0.647 nan 8.250 nan 0.000 0.439 6 I N 2.104 122.662 120.570 -0.021 0.000 2.452 6 I HA -0.077 4.112 4.170 0.031 0.000 0.287 6 I C 1.317 177.423 176.117 -0.019 0.000 1.079 6 I CA 0.298 61.587 61.300 -0.018 0.000 1.387 6 I CB 1.025 39.024 38.000 -0.000 0.000 1.404 6 I HN 0.772 nan 8.210 nan 0.000 0.522 7 S N 4.402 120.094 115.700 -0.014 0.000 2.475 7 S HA 0.221 4.709 4.470 0.031 0.000 0.224 7 S C 0.635 175.234 174.600 -0.002 0.000 1.042 7 S CA -0.101 58.092 58.200 -0.012 0.000 0.935 7 S CB 0.249 63.443 63.200 -0.010 0.000 0.801 7 S HN 0.697 nan 8.310 nan 0.000 0.509 8 N N 0.253 118.958 118.700 0.008 0.000 2.591 8 N HA 0.507 5.265 4.740 0.031 0.000 0.263 8 N C -1.870 173.664 175.510 0.041 0.000 1.308 8 N CA -0.345 52.721 53.050 0.026 0.000 0.837 8 N CB 2.706 41.212 38.487 0.032 0.000 1.548 8 N HN 0.242 nan 8.380 nan 0.000 0.493 9 V N -1.149 118.808 119.914 0.072 0.000 2.841 9 V HA 0.847 4.985 4.120 0.031 0.000 0.310 9 V C -0.774 175.433 176.094 0.188 0.000 1.090 9 V CA -0.943 61.417 62.300 0.102 0.000 0.930 9 V CB 2.267 34.136 31.823 0.075 0.000 1.014 9 V HN 0.832 nan 8.190 nan 0.000 0.425 10 R N 1.906 122.501 120.500 0.159 0.000 2.626 10 R HA 0.880 5.239 4.340 0.031 0.000 0.274 10 R C -2.172 174.180 176.300 0.086 0.000 1.031 10 R CA -0.808 55.371 56.100 0.132 0.000 0.898 10 R CB 2.229 32.563 30.300 0.056 0.000 1.222 10 R HN 0.532 nan 8.270 nan 0.000 0.455 11 V N 2.750 122.674 119.914 0.015 0.000 2.459 11 V HA 0.518 4.657 4.120 0.031 0.000 0.295 11 V C -0.167 175.875 176.094 -0.086 0.000 1.029 11 V CA -0.856 61.434 62.300 -0.017 0.000 0.874 11 V CB 1.646 33.465 31.823 -0.006 0.000 0.985 11 V HN 0.694 nan 8.190 nan 0.000 0.438 12 R N 4.702 125.157 120.500 -0.075 0.000 2.407 12 R HA 0.402 4.760 4.340 0.031 0.000 0.298 12 R C -2.916 173.289 176.300 -0.158 0.000 1.166 12 R CA -1.731 54.311 56.100 -0.098 0.000 1.006 12 R CB 1.716 31.988 30.300 -0.047 0.000 1.145 12 R HN 0.426 nan 8.270 nan 0.000 0.538 13 P HA 0.115 nan 4.420 nan 0.000 0.271 13 P C -0.699 176.385 177.300 -0.360 0.000 1.220 13 P CA 0.085 62.872 63.100 -0.521 0.000 0.768 13 P CB 0.765 31.717 31.700 -1.246 0.000 0.848 14 L N 2.506 123.614 121.223 -0.192 0.000 2.333 14 L HA 0.709 5.067 4.340 0.031 0.000 0.263 14 L C -0.626 176.267 176.870 0.038 0.000 1.014 14 L CA -1.267 53.554 54.840 -0.031 0.000 0.820 14 L CB 2.262 44.315 42.059 -0.010 0.000 1.352 14 L HN -0.010 nan 8.230 nan 0.000 0.421 15 V N 3.071 123.040 119.914 0.091 0.000 2.482 15 V HA 0.471 4.610 4.120 0.031 0.000 0.295 15 V C -0.526 175.608 176.094 0.065 0.000 1.026 15 V CA -0.301 62.058 62.300 0.098 0.000 0.856 15 V CB 1.930 33.829 31.823 0.127 0.000 1.001 15 V HN 0.472 nan 8.190 nan 0.000 0.424 16 L N 6.601 127.860 121.223 0.059 0.000 2.349 16 L HA 0.566 4.924 4.340 0.031 0.000 0.278 16 L C -2.632 174.223 176.870 -0.026 0.000 0.996 16 L CA -1.864 52.992 54.840 0.028 0.000 0.825 16 L CB 2.226 44.313 42.059 0.046 0.000 1.243 16 L HN 0.364 nan 8.230 nan 0.000 0.412 17 P HA 0.138 nan 4.420 nan 0.000 0.269 17 P C -0.729 176.477 177.300 -0.157 0.000 1.217 17 P CA 0.050 63.100 63.100 -0.084 0.000 0.783 17 P CB 0.618 32.288 31.700 -0.050 0.000 0.898 18 L N 1.980 123.077 121.223 -0.210 0.000 2.352 18 L HA 0.348 4.706 4.340 0.031 0.000 0.269 18 L C 1.692 178.466 176.870 -0.159 0.000 1.034 18 L CA -0.688 53.982 54.840 -0.283 0.000 0.806 18 L CB 0.888 42.704 42.059 -0.404 0.000 1.244 18 L HN 0.354 nan 8.230 nan 0.000 0.447 19 K N 0.244 120.558 120.400 -0.143 0.000 2.057 19 K HA -0.122 4.217 4.320 0.031 0.000 0.207 19 K C 0.118 176.682 176.600 -0.059 0.000 1.049 19 K CA 1.324 57.559 56.287 -0.086 0.000 0.931 19 K CB 0.081 32.532 32.500 -0.083 0.000 0.714 19 K HN 0.601 nan 8.250 nan 0.000 0.440 20 Q N -0.328 119.439 119.800 -0.054 0.000 2.501 20 Q HA 0.418 4.777 4.340 0.031 0.000 0.288 20 Q C -3.010 172.992 176.000 0.002 0.000 1.051 20 Q CA -2.498 53.296 55.803 -0.015 0.000 0.788 20 Q CB 1.348 30.089 28.738 0.005 0.000 1.469 20 Q HN -0.265 nan 8.270 nan 0.000 0.416 21 P HA -0.041 nan 4.420 nan 0.000 0.265 21 P C -1.721 175.638 177.300 0.099 0.000 1.193 21 P CA 0.246 63.357 63.100 0.018 0.000 0.765 21 P CB 0.056 31.747 31.700 -0.015 0.000 0.823 22 Y N 3.120 123.392 120.300 -0.048 0.000 2.331 22 Y HA 0.300 4.868 4.550 0.031 0.000 0.338 22 Y C 0.002 175.945 175.900 0.072 0.000 0.976 22 Y CA -0.617 57.509 58.100 0.043 0.000 1.137 22 Y CB 0.522 38.970 38.460 -0.020 0.000 1.172 22 Y HN 0.433 nan 8.280 nan 0.000 0.478 23 H N 6.232 125.119 119.070 -0.305 0.000 2.668 23 H HA 0.211 4.786 4.556 0.031 0.000 0.303 23 H C -0.578 174.745 175.328 -0.008 0.000 1.074 23 H CA -0.144 55.848 56.048 -0.092 0.000 1.406 23 H CB 0.268 29.948 29.762 -0.137 0.000 1.442 23 H HN 0.675 nan 8.280 nan 0.000 0.482 24 W N 1.313 122.611 121.300 -0.003 0.000 3.017 24 W HA 0.299 4.977 4.660 0.031 0.000 0.341 24 W C 0.688 177.234 176.519 0.045 0.000 1.180 24 W CA -1.057 56.334 57.345 0.077 0.000 1.097 24 W CB 0.252 29.831 29.460 0.200 0.000 1.468 24 W HN 0.553 nan 8.180 nan 0.000 0.584 25 S N 0.278 115.972 115.700 -0.011 0.000 2.440 25 S HA -0.263 4.226 4.470 0.031 0.000 0.240 25 S C 0.608 174.645 174.600 -0.939 0.000 1.014 25 S CA 1.394 59.357 58.200 -0.395 0.000 0.980 25 S CB -0.731 62.303 63.200 -0.277 0.000 0.775 25 S HN 0.452 nan 8.310 nan 0.000 0.499 26 Y N 2.045 121.593 120.300 -1.253 0.000 2.736 26 Y HA 0.553 5.122 4.550 0.031 0.000 0.293 26 Y C 1.393 176.690 175.900 -1.005 0.000 1.062 26 Y CA -0.124 57.268 58.100 -1.180 0.000 1.247 26 Y CB 0.626 38.275 38.460 -1.351 0.000 1.200 26 Y HN 0.503 nan 8.280 nan 0.000 0.552 27 G N 0.287 108.693 108.800 -0.657 0.000 2.456 27 G HA2 -0.116 3.862 3.960 0.031 0.000 0.204 27 G HA3 -0.116 3.862 3.960 0.031 0.000 0.204 27 G C -1.145 173.743 174.900 -0.020 0.000 1.193 27 G CA -0.682 44.278 45.100 -0.234 0.000 1.220 27 G HN 0.022 nan 8.290 nan 0.000 0.565 28 I N 1.049 121.730 120.570 0.185 0.000 2.569 28 I HA 0.467 4.655 4.170 0.031 0.000 0.290 28 I C 0.036 176.311 176.117 0.263 0.000 1.088 28 I CA -0.724 60.664 61.300 0.147 0.000 1.047 28 I CB 2.221 40.122 38.000 -0.165 0.000 1.237 28 I HN 0.358 nan 8.210 nan 0.000 0.421 29 R N 4.944 125.561 120.500 0.195 0.000 2.265 29 R HA 0.284 4.642 4.340 0.031 0.000 0.319 29 R C 0.153 176.452 176.300 -0.002 0.000 1.006 29 R CA -0.561 55.560 56.100 0.035 0.000 0.880 29 R CB 1.735 31.939 30.300 -0.161 0.000 1.077 29 R HN 0.573 nan 8.270 nan 0.000 0.454 30 E N 0.730 120.918 120.200 -0.020 0.000 2.447 30 E HA 0.023 4.392 4.350 0.031 0.000 0.195 30 E C 0.051 176.589 176.600 -0.105 0.000 1.028 30 E CA 0.388 56.758 56.400 -0.050 0.000 0.876 30 E CB 0.626 30.313 29.700 -0.021 0.000 0.885 30 E HN 0.641 nan 8.360 nan 0.000 0.500 31 S N -0.695 114.938 115.700 -0.111 0.000 2.567 31 S HA 0.540 5.029 4.470 0.031 0.000 0.270 31 S C -0.842 173.761 174.600 0.005 0.000 1.152 31 S CA -0.919 57.201 58.200 -0.133 0.000 0.835 31 S CB 0.970 64.143 63.200 -0.045 0.000 1.115 31 S HN -0.120 nan 8.310 nan 0.000 0.459 32 F N 0.897 120.794 119.950 -0.088 0.000 2.450 32 F HA 0.885 5.431 4.527 0.031 0.000 0.328 32 F C 0.740 176.515 175.800 -0.042 0.000 1.068 32 F CA -0.977 56.970 58.000 -0.088 0.000 1.007 32 F CB 1.757 40.722 39.000 -0.060 0.000 1.251 32 F HN 1.067 nan 8.300 nan 0.000 0.492 33 A N 1.239 124.156 122.820 0.162 0.000 2.422 33 A HA 0.820 5.158 4.320 0.031 0.000 0.302 33 A C -1.298 176.303 177.584 0.028 0.000 1.041 33 A CA -0.610 51.475 52.037 0.080 0.000 0.708 33 A CB 1.558 20.598 19.000 0.066 0.000 1.257 33 A HN 0.884 nan 8.150 nan 0.000 0.414 34 V N -0.533 119.382 119.914 0.002 0.000 3.078 34 V HA 0.739 4.878 4.120 0.031 0.000 0.311 34 V C -1.231 174.824 176.094 -0.064 0.000 1.138 34 V CA -1.204 61.080 62.300 -0.026 0.000 1.007 34 V CB 2.335 34.150 31.823 -0.013 0.000 1.045 34 V HN 0.684 nan 8.190 nan 0.000 0.432 35 N N 2.719 121.382 118.700 -0.062 0.000 2.518 35 N HA 0.570 5.328 4.740 0.031 0.000 0.254 35 N C -0.672 174.813 175.510 -0.041 0.000 0.979 35 N CA -0.275 52.726 53.050 -0.083 0.000 0.930 35 N CB 1.655 40.096 38.487 -0.076 0.000 1.152 35 N HN 0.748 nan 8.380 nan 0.000 0.505 36 L N 1.765 122.964 121.223 -0.040 0.000 2.417 36 L HA 0.388 4.746 4.340 0.031 0.000 0.268 36 L C 0.204 177.084 176.870 0.016 0.000 1.158 36 L CA -0.493 54.345 54.840 -0.004 0.000 0.819 36 L CB 0.609 42.667 42.059 -0.001 0.000 1.112 36 L HN 0.374 nan 8.230 nan 0.000 0.458 37 I N 1.985 122.583 120.570 0.047 0.000 2.439 37 I HA 0.279 4.467 4.170 0.031 0.000 0.285 37 I C -0.694 175.468 176.117 0.076 0.000 1.021 37 I CA -0.103 61.237 61.300 0.066 0.000 1.091 37 I CB 1.554 39.600 38.000 0.077 0.000 1.242 37 I HN 0.530 nan 8.210 nan 0.000 0.439 38 E N 7.895 128.137 120.200 0.071 0.000 2.171 38 E HA 0.536 4.904 4.350 0.031 0.000 0.271 38 E C -1.026 175.609 176.600 0.058 0.000 0.916 38 E CA -0.594 55.845 56.400 0.065 0.000 0.774 38 E CB 2.317 32.050 29.700 0.056 0.000 1.128 38 E HN 0.508 nan 8.360 nan 0.000 0.403 39 I N 2.531 123.126 120.570 0.041 0.000 2.382 39 I HA 0.194 4.382 4.170 0.031 0.000 0.285 39 I C -0.104 176.016 176.117 0.005 0.000 1.007 39 I CA -0.452 60.862 61.300 0.024 0.000 1.142 39 I CB 1.375 39.382 38.000 0.011 0.000 1.289 39 I HN 0.480 nan 8.210 nan 0.000 0.453 40 E N 5.460 125.665 120.200 0.008 0.000 2.191 40 E HA 0.683 5.051 4.350 0.031 0.000 0.278 40 E C -0.779 175.813 176.600 -0.013 0.000 0.972 40 E CA -0.597 55.802 56.400 -0.003 0.000 0.804 40 E CB 1.731 31.435 29.700 0.006 0.000 1.110 40 E HN 0.710 nan 8.360 nan 0.000 0.394 41 A N 3.173 125.979 122.820 -0.023 0.000 2.264 41 A HA 0.178 4.517 4.320 0.031 0.000 0.304 41 A C 0.382 177.956 177.584 -0.018 0.000 1.100 41 A CA -0.222 51.799 52.037 -0.027 0.000 0.839 41 A CB 0.517 19.494 19.000 -0.038 0.000 1.121 41 A HN 0.856 nan 8.150 nan 0.000 0.496 42 D N -0.089 120.301 120.400 -0.016 0.000 2.350 42 D HA -0.149 4.510 4.640 0.031 0.000 0.216 42 D C 0.625 176.919 176.300 -0.010 0.000 0.968 42 D CA 1.188 55.180 54.000 -0.012 0.000 0.894 42 D CB -0.042 40.750 40.800 -0.013 0.000 0.909 42 D HN 0.584 nan 8.370 nan 0.000 0.520 43 D N -0.846 119.547 120.400 -0.011 0.000 2.339 43 D HA 0.119 4.777 4.640 0.031 0.000 0.217 43 D C 1.691 177.985 176.300 -0.010 0.000 1.050 43 D CA 0.579 54.573 54.000 -0.009 0.000 0.856 43 D CB -0.011 40.784 40.800 -0.008 0.000 0.922 43 D HN 0.333 nan 8.370 nan 0.000 0.518 44 G N -0.061 108.732 108.800 -0.011 0.000 2.234 44 G HA2 -0.258 3.720 3.960 0.031 0.000 0.235 44 G HA3 -0.258 3.720 3.960 0.031 0.000 0.235 44 G C 0.499 175.390 174.900 -0.014 0.000 0.997 44 G CA 0.222 45.316 45.100 -0.010 0.000 0.623 44 G HN 0.449 nan 8.290 nan 0.000 0.514 45 T N 1.188 115.730 114.554 -0.021 0.000 2.928 45 T HA 0.453 4.821 4.350 0.031 0.000 0.305 45 T C 0.196 174.878 174.700 -0.030 0.000 1.035 45 T CA 0.516 62.599 62.100 -0.030 0.000 1.145 45 T CB 2.205 71.050 68.868 -0.037 0.000 0.963 45 T HN 0.694 nan 8.240 nan 0.000 0.545 46 V N 2.536 122.431 119.914 -0.032 0.000 2.483 46 V HA 0.633 4.771 4.120 0.031 0.000 0.297 46 V C 0.661 176.736 176.094 -0.033 0.000 1.027 46 V CA -1.013 61.274 62.300 -0.022 0.000 0.855 46 V CB 1.840 33.662 31.823 -0.002 0.000 0.995 46 V HN 1.049 nan 8.190 nan 0.000 0.424 47 G N 4.617 113.402 108.800 -0.026 0.000 2.377 47 G HA2 0.745 4.723 3.960 0.031 0.000 0.299 47 G HA3 0.745 4.723 3.960 0.031 0.000 0.299 47 G C -0.827 174.096 174.900 0.038 0.000 1.150 47 G CA -0.400 44.686 45.100 -0.023 0.000 0.847 47 G HN 0.606 nan 8.290 nan 0.000 0.501 48 I N 1.087 121.711 120.570 0.090 0.000 2.545 48 I HA 0.686 4.874 4.170 0.031 0.000 0.292 48 I C 0.537 176.818 176.117 0.274 0.000 1.040 48 I CA -0.662 60.757 61.300 0.199 0.000 1.068 48 I CB 2.524 40.712 38.000 0.314 0.000 1.251 48 I HN 0.687 nan 8.210 nan 0.000 0.424 49 G N 3.929 112.840 108.800 0.185 0.000 2.788 49 G HA2 0.786 4.764 3.960 0.031 0.000 0.293 49 G HA3 0.786 4.764 3.960 0.031 0.000 0.293 49 G C -1.854 173.099 174.900 0.088 0.000 1.392 49 G CA -0.458 44.736 45.100 0.157 0.000 0.810 49 G HN 0.677 nan 8.290 nan 0.000 0.508 50 E N -2.031 118.205 120.200 0.059 0.000 2.390 50 E HA 0.620 4.988 4.350 0.031 0.000 0.277 50 E C -1.560 175.050 176.600 0.016 0.000 0.939 50 E CA -0.878 55.536 56.400 0.022 0.000 0.769 50 E CB 1.738 31.433 29.700 -0.008 0.000 1.251 50 E HN 0.509 nan 8.360 nan 0.000 0.450 51 C N 1.213 120.514 119.300 0.001 0.000 2.614 51 C HA 0.688 5.167 4.460 0.031 0.000 0.320 51 C C 0.320 175.298 174.990 -0.020 0.000 1.200 51 C CA -0.382 58.633 59.018 -0.004 0.000 1.700 51 C CB 1.506 29.247 27.740 0.002 0.000 2.275 51 C HN 0.860 nan 8.230 nan 0.000 0.492 52 T N -0.547 113.993 114.554 -0.022 0.000 2.828 52 T HA 0.394 4.762 4.350 0.031 0.000 0.290 52 T C 0.723 175.419 174.700 -0.007 0.000 1.019 52 T CA -0.098 61.985 62.100 -0.029 0.000 1.031 52 T CB 0.832 69.681 68.868 -0.031 0.000 1.001 52 T HN 1.035 nan 8.240 nan 0.000 0.531 53 V N -2.838 117.075 119.914 -0.002 0.000 3.556 53 V HA 0.620 4.758 4.120 0.031 0.000 0.287 53 V C 1.100 177.212 176.094 0.029 0.000 1.422 53 V CA -0.057 62.249 62.300 0.009 0.000 1.038 53 V CB -1.048 30.775 31.823 0.001 0.000 0.850 53 V HN 1.158 nan 8.190 nan 0.000 0.437 54 A N 2.864 125.707 122.820 0.037 0.000 2.520 54 A HA 0.437 4.776 4.320 0.031 0.000 0.235 54 A C -0.484 177.137 177.584 0.062 0.000 1.065 54 A CA 0.059 52.127 52.037 0.053 0.000 0.764 54 A CB -0.312 18.730 19.000 0.069 0.000 1.002 54 A HN 0.485 nan 8.150 nan 0.000 0.502 55 P HA 0.111 nan 4.420 nan 0.000 0.255 55 P C -0.511 176.821 177.300 0.052 0.000 1.248 55 P CA 0.850 63.986 63.100 0.059 0.000 0.807 55 P CB 0.096 31.831 31.700 0.058 0.000 1.150 56 D N -0.778 119.653 120.400 0.051 0.000 2.738 56 D HA 0.045 4.703 4.640 0.031 0.000 0.218 56 D C 0.898 177.235 176.300 0.061 0.000 1.345 56 D CA -0.440 53.594 54.000 0.057 0.000 0.943 56 D CB 1.162 41.994 40.800 0.053 0.000 1.514 56 D HN -0.287 nan 8.370 nan 0.000 0.585 57 Q N 1.758 121.604 119.800 0.077 0.000 2.096 57 Q HA -0.178 4.180 4.340 0.031 0.000 0.204 57 Q C 0.984 177.028 176.000 0.072 0.000 0.982 57 Q CA 2.306 58.149 55.803 0.068 0.000 0.850 57 Q CB 0.143 28.943 28.738 0.103 0.000 0.901 57 Q HN 0.612 nan 8.270 nan 0.000 0.422 58 T N -0.390 114.255 114.554 0.151 0.000 2.708 58 T HA -0.119 4.249 4.350 0.031 0.000 0.266 58 T C 1.604 176.350 174.700 0.078 0.000 1.037 58 T CA 1.227 63.420 62.100 0.156 0.000 1.146 58 T CB -0.721 68.247 68.868 0.166 0.000 0.865 58 T HN 0.608 nan 8.240 nan 0.000 0.435 59 G N 1.520 110.358 108.800 0.063 0.000 2.418 59 G HA2 -0.226 3.752 3.960 0.031 0.000 0.217 59 G HA3 -0.226 3.752 3.960 0.031 0.000 0.217 59 G C 1.839 176.761 174.900 0.037 0.000 1.158 59 G CA 1.639 46.766 45.100 0.044 0.000 0.771 59 G HN 0.617 nan 8.290 nan 0.000 0.545 60 T N -1.226 113.349 114.554 0.035 0.000 3.023 60 T HA 0.355 4.723 4.350 0.031 0.000 0.266 60 T C 2.484 177.195 174.700 0.017 0.000 1.093 60 T CA 1.366 63.483 62.100 0.028 0.000 1.129 60 T CB -0.064 68.820 68.868 0.027 0.000 0.899 60 T HN 0.293 nan 8.240 nan 0.000 0.491 61 A N 1.796 124.619 122.820 0.004 0.000 1.898 61 A HA 0.429 4.768 4.320 0.031 0.000 0.216 61 A C 2.801 180.406 177.584 0.035 0.000 1.181 61 A CA 1.523 53.551 52.037 -0.016 0.000 0.620 61 A CB -1.344 17.608 19.000 -0.079 0.000 0.819 61 A HN 0.692 nan 8.150 nan 0.000 0.442 62 A N 0.093 122.940 122.820 0.045 0.000 1.902 62 A HA -0.092 4.246 4.320 0.031 0.000 0.217 62 A C 2.118 179.755 177.584 0.088 0.000 1.181 62 A CA 1.563 53.647 52.037 0.079 0.000 0.623 62 A CB -0.615 18.419 19.000 0.056 0.000 0.818 62 A HN 0.499 nan 8.150 nan 0.000 0.443 63 I N -0.823 119.776 120.570 0.047 0.000 2.179 63 I HA -0.222 3.966 4.170 0.031 0.000 0.242 63 I C 2.427 178.565 176.117 0.035 0.000 1.088 63 I CA 1.271 62.584 61.300 0.023 0.000 1.357 63 I CB -0.357 37.649 38.000 0.010 0.000 1.051 63 I HN 0.408 nan 8.210 nan 0.000 0.409 64 L N 0.316 121.565 121.223 0.044 0.000 2.043 64 L HA -0.294 4.065 4.340 0.031 0.000 0.212 64 L C 2.476 179.410 176.870 0.107 0.000 1.075 64 L CA 2.027 56.895 54.840 0.047 0.000 0.752 64 L CB -0.992 41.092 42.059 0.042 0.000 0.891 64 L HN 0.247 nan 8.230 nan 0.000 0.432 65 Y N 0.319 120.616 120.300 -0.006 0.000 2.200 65 Y HA -0.185 4.388 4.550 0.038 0.000 0.290 65 Y C 2.890 178.790 175.900 0.000 0.000 1.137 65 Y CA 2.053 60.152 58.100 -0.002 0.000 1.163 65 Y CB -0.322 38.133 38.460 -0.010 0.000 0.988 65 Y HN 0.260 nan 8.280 nan 0.000 0.518 66 R N -0.496 119.983 120.500 -0.034 0.000 2.081 66 R HA -0.157 4.201 4.340 0.031 0.000 0.235 66 R C 1.909 178.178 176.300 -0.052 0.000 1.131 66 R CA 1.728 57.754 56.100 -0.123 0.000 0.960 66 R CB -0.401 29.883 30.300 -0.027 0.000 0.856 66 R HN 0.359 nan 8.270 nan 0.000 0.436 67 L N 0.575 121.834 121.223 0.060 0.000 2.056 67 L HA -0.029 4.330 4.340 0.031 0.000 0.207 67 L C 2.529 179.517 176.870 0.198 0.000 1.078 67 L CA 1.978 56.943 54.840 0.208 0.000 0.749 67 L CB -0.738 41.378 42.059 0.095 0.000 0.901 67 L HN 0.275 nan 8.230 nan 0.000 0.433 68 A N -0.931 121.932 122.820 0.072 0.000 1.933 68 A HA -0.219 4.119 4.320 0.031 0.000 0.218 68 A C 2.296 179.868 177.584 -0.018 0.000 1.175 68 A CA 1.483 53.555 52.037 0.059 0.000 0.628 68 A CB -0.449 18.587 19.000 0.060 0.000 0.814 68 A HN 0.359 nan 8.150 nan 0.000 0.444 69 K N -0.845 119.436 120.400 -0.200 0.000 2.281 69 K HA -0.158 4.180 4.320 0.031 0.000 0.203 69 K C 1.567 178.070 176.600 -0.162 0.000 1.046 69 K CA 1.174 57.294 56.287 -0.278 0.000 0.938 69 K CB -0.288 31.914 32.500 -0.497 0.000 0.737 69 K HN 0.620 nan 8.250 nan 0.000 0.458 70 H N 0.414 119.486 119.070 0.004 0.000 2.521 70 H HA -0.027 4.537 4.556 0.012 0.000 0.286 70 H C 1.928 177.346 175.328 0.149 0.000 1.034 70 H CA 0.848 56.939 56.048 0.072 0.000 1.278 70 H CB 0.123 29.931 29.762 0.077 0.000 1.386 70 H HN 0.182 nan 8.280 nan 0.000 0.567 71 L N 0.380 121.730 121.223 0.212 0.000 2.179 71 L HA -0.029 4.330 4.340 0.031 0.000 0.208 71 L C 0.844 177.839 176.870 0.208 0.000 1.096 71 L CA 0.075 55.041 54.840 0.210 0.000 0.779 71 L CB -0.112 42.014 42.059 0.112 0.000 0.922 71 L HN -0.105 nan 8.230 nan 0.000 0.443 72 V N 1.550 121.520 119.914 0.094 0.000 2.584 72 V HA 0.088 4.227 4.120 0.031 0.000 0.303 72 V C 1.362 177.414 176.094 -0.070 0.000 1.035 72 V CA 1.340 63.647 62.300 0.011 0.000 1.172 72 V CB -0.049 31.759 31.823 -0.025 0.000 0.896 72 V HN 0.672 nan 8.190 nan 0.000 0.486 73 G N 3.194 111.920 108.800 -0.123 0.000 2.194 73 G HA2 -0.176 3.803 3.960 0.031 0.000 0.236 73 G HA3 -0.176 3.803 3.960 0.031 0.000 0.236 73 G C 0.124 174.794 174.900 -0.383 0.000 0.987 73 G CA 0.078 45.020 45.100 -0.264 0.000 0.635 73 G HN 0.749 nan 8.290 nan 0.000 0.520 74 H N 0.019 119.088 119.070 -0.002 0.000 2.693 74 H HA 0.686 5.251 4.556 0.015 0.000 0.348 74 H C 0.072 175.387 175.328 -0.021 0.000 1.222 74 H CA 0.121 56.166 56.048 -0.005 0.000 1.270 74 H CB 1.483 31.247 29.762 0.002 0.000 1.798 74 H HN 0.174 nan 8.280 nan 0.000 0.592 75 S N 1.921 117.696 115.700 0.126 0.000 2.545 75 S HA 0.083 4.572 4.470 0.031 0.000 0.275 75 S C -1.393 173.176 174.600 -0.052 0.000 1.299 75 S CA -1.405 56.822 58.200 0.043 0.000 1.048 75 S CB 0.578 63.830 63.200 0.087 0.000 0.938 75 S HN 0.459 nan 8.310 nan 0.000 0.496 76 P HA -0.088 nan 4.420 nan 0.000 0.226 76 P C 0.516 177.532 177.300 -0.472 0.000 1.153 76 P CA 1.014 63.912 63.100 -0.336 0.000 0.777 76 P CB -0.090 31.361 31.700 -0.414 0.000 0.794 77 H N -0.419 118.553 119.070 -0.163 0.000 2.547 77 H HA 0.096 4.669 4.556 0.030 0.000 0.266 77 H C 0.158 175.388 175.328 -0.164 0.000 0.988 77 H CA 0.525 56.458 56.048 -0.192 0.000 1.147 77 H CB -0.007 29.686 29.762 -0.115 0.000 1.365 77 H HN 0.187 nan 8.280 nan 0.000 0.589 78 D N 0.651 121.014 120.400 -0.062 0.000 2.615 78 D HA 0.005 4.663 4.640 0.031 0.000 0.236 78 D C 1.804 178.042 176.300 -0.103 0.000 1.233 78 D CA -0.079 53.889 54.000 -0.054 0.000 0.829 78 D CB 0.579 41.366 40.800 -0.022 0.000 1.024 78 D HN 0.061 nan 8.370 nan 0.000 0.490 79 V N 1.009 120.817 119.914 -0.178 0.000 2.282 79 V HA -0.330 3.808 4.120 0.031 0.000 0.249 79 V C 2.106 178.142 176.094 -0.098 0.000 1.057 79 V CA 2.584 64.778 62.300 -0.177 0.000 1.032 79 V CB -0.167 31.454 31.823 -0.335 0.000 0.645 79 V HN 0.285 nan 8.190 nan 0.000 0.447 80 A N 1.175 123.964 122.820 -0.051 0.000 1.845 80 A HA -0.072 4.267 4.320 0.031 0.000 0.215 80 A C 0.816 178.362 177.584 -0.064 0.000 1.195 80 A CA 1.956 53.977 52.037 -0.027 0.000 0.616 80 A CB -2.089 16.927 19.000 0.027 0.000 0.832 80 A HN 0.654 nan 8.150 nan 0.000 0.443 81 P HA -0.098 nan 4.420 nan 0.000 0.221 81 P C 1.588 178.838 177.300 -0.084 0.000 1.150 81 P CA 0.849 63.914 63.100 -0.059 0.000 0.800 81 P CB -0.151 31.522 31.700 -0.045 0.000 0.787 82 L N -0.665 120.495 121.223 -0.105 0.000 1.994 82 L HA -0.141 4.217 4.340 0.031 0.000 0.208 82 L C 2.857 179.664 176.870 -0.105 0.000 1.071 82 L CA 1.418 56.184 54.840 -0.124 0.000 0.745 82 L CB -0.794 41.192 42.059 -0.121 0.000 0.892 82 L HN -0.151 nan 8.230 nan 0.000 0.431 83 I N -0.277 120.197 120.570 -0.161 0.000 2.226 83 I HA -0.297 3.891 4.170 0.031 0.000 0.245 83 I C 2.782 178.684 176.117 -0.359 0.000 1.100 83 I CA 1.143 62.212 61.300 -0.385 0.000 1.374 83 I CB -0.426 37.238 38.000 -0.561 0.000 1.057 83 I HN 0.226 nan 8.210 nan 0.000 0.413 84 A N 0.661 123.371 122.820 -0.184 0.000 1.902 84 A HA -0.257 4.082 4.320 0.031 0.000 0.217 84 A C 2.453 180.075 177.584 0.064 0.000 1.181 84 A CA 1.790 53.805 52.037 -0.037 0.000 0.623 84 A CB -0.635 18.348 19.000 -0.028 0.000 0.818 84 A HN 0.353 nan 8.150 nan 0.000 0.443 85 R N -0.313 120.196 120.500 0.015 0.000 2.075 85 R HA -0.052 4.306 4.340 0.031 0.000 0.232 85 R C 1.973 178.308 176.300 0.059 0.000 1.126 85 R CA 1.643 57.768 56.100 0.042 0.000 0.963 85 R CB -0.379 29.904 30.300 -0.027 0.000 0.858 85 R HN 0.555 nan 8.270 nan 0.000 0.435 86 I N 0.376 120.976 120.570 0.051 0.000 2.226 86 I HA -0.279 3.909 4.170 0.031 0.000 0.245 86 I C 2.222 178.581 176.117 0.402 0.000 1.100 86 I CA 1.006 62.373 61.300 0.112 0.000 1.374 86 I CB -0.392 37.771 38.000 0.272 0.000 1.057 86 I HN 0.178 nan 8.210 nan 0.000 0.413 87 F N 1.328 121.454 119.950 0.294 0.000 2.095 87 F HA -0.280 4.265 4.527 0.031 0.000 0.298 87 F C 2.640 178.658 175.800 0.365 0.000 1.104 87 F CA 2.014 60.264 58.000 0.417 0.000 1.232 87 F CB -0.885 38.177 39.000 0.103 0.000 0.987 87 F HN 0.133 nan 8.300 nan 0.000 0.475 88 H N -0.694 118.382 119.070 0.010 0.000 2.357 88 H HA -0.173 4.403 4.556 0.034 0.000 0.301 88 H C 2.354 177.632 175.328 -0.083 0.000 1.082 88 H CA 1.572 57.536 56.048 -0.140 0.000 1.342 88 H CB -0.070 29.644 29.762 -0.080 0.000 1.389 88 H HN 0.438 nan 8.280 nan 0.000 0.511 89 Q N -0.017 119.731 119.800 -0.085 0.000 2.049 89 Q HA -0.106 4.252 4.340 0.031 0.000 0.198 89 Q C 1.843 177.829 176.000 -0.023 0.000 0.971 89 Q CA 1.111 56.816 55.803 -0.164 0.000 0.833 89 Q CB 0.358 29.015 28.738 -0.134 0.000 0.896 89 Q HN 0.505 nan 8.270 nan 0.000 0.434 90 E N -1.040 119.217 120.200 0.095 0.000 2.318 90 E HA -0.059 4.309 4.350 0.031 0.000 0.193 90 E C 0.968 177.604 176.600 0.059 0.000 0.998 90 E CA 0.684 57.146 56.400 0.103 0.000 0.859 90 E CB 0.289 30.001 29.700 0.020 0.000 0.812 90 E HN 0.447 nan 8.360 nan 0.000 0.492 91 Y N -0.171 120.204 120.300 0.125 0.000 2.624 91 Y HA 0.144 4.711 4.550 0.029 0.000 0.260 91 Y C 2.292 178.160 175.900 -0.053 0.000 1.090 91 Y CA -0.072 58.067 58.100 0.065 0.000 1.347 91 Y CB -0.305 38.191 38.460 0.060 0.000 1.349 91 Y HN -0.188 nan 8.280 nan 0.000 0.502 92 L N -0.181 120.998 121.223 -0.073 0.000 2.079 92 L HA -0.160 4.198 4.340 0.031 0.000 0.210 92 L C 2.351 179.159 176.870 -0.104 0.000 1.081 92 L CA 1.556 56.330 54.840 -0.110 0.000 0.752 92 L CB -1.113 40.873 42.059 -0.122 0.000 0.896 92 L HN 0.434 nan 8.230 nan 0.000 0.433 93 G N -1.636 107.013 108.800 -0.251 0.000 2.625 93 G HA2 -0.171 3.807 3.960 0.031 0.000 0.214 93 G HA3 -0.171 3.807 3.960 0.031 0.000 0.214 93 G C 1.152 175.754 174.900 -0.497 0.000 1.132 93 G CA 0.277 45.117 45.100 -0.432 0.000 0.782 93 G HN 0.481 nan 8.290 nan 0.000 0.538 94 H N -0.811 118.221 119.070 -0.064 0.000 2.672 94 H HA 0.234 4.806 4.556 0.027 0.000 0.277 94 H C 1.945 177.261 175.328 -0.020 0.000 1.074 94 H CA 0.338 56.360 56.048 -0.043 0.000 1.173 94 H CB 0.797 30.530 29.762 -0.050 0.000 1.558 94 H HN 0.369 nan 8.280 nan 0.000 0.539 95 G N 1.317 110.149 108.800 0.053 0.000 2.143 95 G HA2 -0.276 3.703 3.960 0.031 0.000 0.249 95 G HA3 -0.276 3.703 3.960 0.031 0.000 0.249 95 G C 0.596 175.538 174.900 0.071 0.000 0.981 95 G CA 0.212 45.338 45.100 0.044 0.000 0.665 95 G HN 0.577 nan 8.290 nan 0.000 0.528 96 A N 0.562 123.451 122.820 0.114 0.000 3.094 96 A HA 0.546 4.884 4.320 0.031 0.000 0.288 96 A C 0.722 178.417 177.584 0.185 0.000 1.519 96 A CA -0.297 51.836 52.037 0.160 0.000 1.227 96 A CB -0.391 18.735 19.000 0.211 0.000 1.175 96 A HN 0.437 nan 8.150 nan 0.000 0.568 97 N N 2.484 121.252 118.700 0.113 0.000 3.210 97 N HA 0.155 4.913 4.740 0.031 0.000 0.314 97 N C 0.176 175.785 175.510 0.165 0.000 1.291 97 N CA 0.133 53.249 53.050 0.110 0.000 1.202 97 N CB -0.008 38.513 38.487 0.057 0.000 1.475 97 N HN 0.803 nan 8.380 nan 0.000 0.554 101 A N 1.521 124.392 122.820 0.085 0.000 1.898 101 A HA 0.054 4.393 4.320 0.031 0.000 0.216 101 A C 2.190 179.793 177.584 0.032 0.000 1.181 101 A CA 1.985 54.079 52.037 0.095 0.000 0.620 101 A CB -0.506 18.580 19.000 0.143 0.000 0.819 101 A HN 0.365 nan 8.150 nan 0.000 0.442 102 A N 0.137 122.886 122.820 -0.119 0.000 1.930 102 A HA -0.169 4.170 4.320 0.031 0.000 0.217 102 A C 1.874 179.392 177.584 -0.110 0.000 1.175 102 A CA 1.772 53.608 52.037 -0.335 0.000 0.627 102 A CB -0.626 17.942 19.000 -0.719 0.000 0.815 102 A HN 0.522 nan 8.150 nan 0.000 0.443 103 N N -0.175 118.513 118.700 -0.021 0.000 2.149 103 N HA -0.200 4.558 4.740 0.031 0.000 0.188 103 N C 1.816 177.366 175.510 0.068 0.000 1.019 103 N CA 1.535 54.623 53.050 0.063 0.000 0.857 103 N CB -0.492 38.029 38.487 0.057 0.000 0.997 103 N HN 0.744 nan 8.380 nan 0.000 0.426 104 Q N -0.081 119.753 119.800 0.056 0.000 2.096 104 Q HA -0.127 4.231 4.340 0.031 0.000 0.204 104 Q C 1.427 177.435 176.000 0.013 0.000 0.982 104 Q CA 1.136 56.970 55.803 0.051 0.000 0.850 104 Q CB 0.114 28.898 28.738 0.077 0.000 0.901 104 Q HN 0.253 nan 8.270 nan 0.000 0.422 105 I N -0.334 120.207 120.570 -0.047 0.000 2.339 105 I HA -0.148 4.041 4.170 0.031 0.000 0.245 105 I C 1.933 177.994 176.117 -0.092 0.000 1.096 105 I CA 0.955 62.188 61.300 -0.111 0.000 1.408 105 I CB -1.399 36.469 38.000 -0.221 0.000 1.092 105 I HN 0.161 nan 8.210 nan 0.000 0.423 106 F N 1.413 121.384 119.950 0.035 0.000 2.333 106 F HA -0.135 4.407 4.527 0.025 0.000 0.300 106 F C 2.909 178.726 175.800 0.029 0.000 1.083 106 F CA 1.113 59.128 58.000 0.024 0.000 1.395 106 F CB -1.119 37.862 39.000 -0.032 0.000 1.056 106 F HN 0.024 nan 8.300 nan 0.000 0.529 107 S N 0.154 115.956 115.700 0.170 0.000 2.353 107 S HA -0.177 4.312 4.470 0.031 0.000 0.222 107 S C 2.565 177.236 174.600 0.118 0.000 1.035 107 S CA 1.719 59.987 58.200 0.114 0.000 1.025 107 S CB -0.946 62.286 63.200 0.054 0.000 0.902 107 S HN 0.430 nan 8.310 nan 0.000 0.440 108 G N 1.288 110.145 108.800 0.096 0.000 2.418 108 G HA2 -0.110 3.869 3.960 0.031 0.000 0.217 108 G HA3 -0.110 3.869 3.960 0.031 0.000 0.217 108 G C 1.449 176.423 174.900 0.124 0.000 1.158 108 G CA 0.918 46.075 45.100 0.094 0.000 0.771 108 G HN 0.565 nan 8.290 nan 0.000 0.545 109 I N 0.799 121.457 120.570 0.146 0.000 2.127 109 I HA -0.091 4.097 4.170 0.031 0.000 0.241 109 I C 1.697 177.905 176.117 0.152 0.000 1.075 109 I CA 0.763 62.159 61.300 0.160 0.000 1.334 109 I CB -0.376 37.769 38.000 0.241 0.000 1.040 109 I HN 0.183 nan 8.210 nan 0.000 0.405 115 D N 1.252 121.719 120.400 0.112 0.000 2.104 115 D HA -0.173 4.485 4.640 0.031 0.000 0.194 115 D C 2.012 178.272 176.300 -0.067 0.000 0.994 115 D CA 1.899 55.891 54.000 -0.013 0.000 0.830 115 D CB -0.081 40.700 40.800 -0.032 0.000 0.959 115 D HN 0.007 nan 8.370 nan 0.000 0.452 116 L N 0.636 121.811 121.223 -0.080 0.000 2.017 116 L HA -0.150 4.208 4.340 0.031 0.000 0.208 116 L C 2.206 178.997 176.870 -0.132 0.000 1.073 116 L CA 1.793 56.564 54.840 -0.114 0.000 0.745 116 L CB -0.898 41.077 42.059 -0.139 0.000 0.894 116 L HN 0.139 nan 8.230 nan 0.000 0.432 117 Q N -0.721 118.976 119.800 -0.172 0.000 2.096 117 Q HA -0.168 4.190 4.340 0.031 0.000 0.204 117 Q C 2.071 178.071 176.000 -0.001 0.000 0.982 117 Q CA 1.519 57.238 55.803 -0.139 0.000 0.850 117 Q CB -0.598 28.034 28.738 -0.177 0.000 0.901 117 Q HN 0.717 nan 8.270 nan 0.000 0.422 118 G N 1.182 109.988 108.800 0.011 0.000 2.418 118 G HA2 -0.243 3.735 3.960 0.031 0.000 0.217 118 G HA3 -0.243 3.735 3.960 0.031 0.000 0.217 118 G C 1.297 176.177 174.900 -0.032 0.000 1.158 118 G CA 0.656 45.754 45.100 -0.003 0.000 0.771 118 G HN 0.202 nan 8.290 nan 0.000 0.545 119 K N -0.120 120.246 120.400 -0.057 0.000 2.057 119 K HA 0.080 4.419 4.320 0.031 0.000 0.207 119 K C 2.492 179.071 176.600 -0.035 0.000 1.049 119 K CA 0.746 56.997 56.287 -0.061 0.000 0.931 119 K CB -0.291 32.159 32.500 -0.083 0.000 0.714 119 K HN 0.251 nan 8.250 nan 0.000 0.440 120 L N 0.225 121.432 121.223 -0.025 0.000 2.083 120 L HA -0.160 4.198 4.340 0.031 0.000 0.209 120 L C 2.358 179.240 176.870 0.020 0.000 1.083 120 L CA 1.125 55.966 54.840 0.002 0.000 0.752 120 L CB -0.371 41.700 42.059 0.020 0.000 0.899 120 L HN 0.206 nan 8.230 nan 0.000 0.433 121 A N -0.732 122.105 122.820 0.028 0.000 2.178 121 A HA 0.290 4.628 4.320 0.031 0.000 0.211 121 A C 1.674 179.260 177.584 0.003 0.000 1.157 121 A CA 0.651 52.703 52.037 0.025 0.000 0.780 121 A CB -0.264 18.762 19.000 0.044 0.000 0.828 121 A HN 0.478 nan 8.150 nan 0.000 0.476 122 G N -0.866 107.929 108.800 -0.009 0.000 2.221 122 G HA2 -0.201 3.777 3.960 0.031 0.000 0.265 122 G HA3 -0.201 3.777 3.960 0.031 0.000 0.265 122 G C -0.174 174.714 174.900 -0.019 0.000 1.041 122 G CA 0.652 45.742 45.100 -0.016 0.000 0.807 122 G HN 0.537 nan 8.290 nan 0.000 0.502 123 L N 0.225 121.432 121.223 -0.027 0.000 2.388 123 L HA 0.602 4.961 4.340 0.031 0.000 0.264 123 L C -2.080 174.742 176.870 -0.081 0.000 0.998 123 L CA -2.660 52.152 54.840 -0.047 0.000 0.817 123 L CB 2.862 44.896 42.059 -0.042 0.000 1.338 123 L HN -0.096 nan 8.230 nan 0.000 0.414 124 P HA 0.067 nan 4.420 nan 0.000 0.275 124 P C 0.887 178.018 177.300 -0.283 0.000 1.228 124 P CA -0.303 62.702 63.100 -0.158 0.000 0.786 124 P CB 1.554 33.251 31.700 -0.006 0.000 0.927 125 V N 2.601 122.286 119.914 -0.382 0.000 2.317 125 V HA -0.292 3.847 4.120 0.031 0.000 0.251 125 V C 2.560 178.598 176.094 -0.094 0.000 1.065 125 V CA 2.472 64.640 62.300 -0.220 0.000 1.049 125 V CB -1.903 29.760 31.823 -0.267 0.000 0.651 125 V HN 0.738 nan 8.190 nan 0.000 0.450 126 H N 0.139 119.268 119.070 0.099 0.000 2.489 126 H HA -0.137 4.438 4.556 0.031 0.000 0.293 126 H C 1.787 177.134 175.328 0.033 0.000 1.066 126 H CA 1.466 57.567 56.048 0.088 0.000 1.305 126 H CB -0.266 29.585 29.762 0.148 0.000 1.386 126 H HN 0.507 nan 8.280 nan 0.000 0.551 127 Q N 0.410 120.022 119.800 -0.315 0.000 2.403 127 Q HA 0.195 4.554 4.340 0.031 0.000 0.203 127 Q C 1.683 177.645 176.000 -0.063 0.000 0.932 127 Q CA -0.069 55.637 55.803 -0.163 0.000 0.945 127 Q CB 0.524 29.132 28.738 -0.217 0.000 1.045 127 Q HN 0.501 nan 8.270 nan 0.000 0.511 128 L N -0.559 120.639 121.223 -0.041 0.000 2.590 128 L HA 0.118 4.477 4.340 0.031 0.000 0.227 128 L C 1.168 178.038 176.870 0.000 0.000 1.099 128 L CA 0.268 55.132 54.840 0.040 0.000 0.872 128 L CB 0.436 42.589 42.059 0.156 0.000 1.088 128 L HN 0.181 nan 8.230 nan 0.000 0.479 129 L N -0.673 120.517 121.223 -0.056 0.000 2.769 129 L HA 0.395 4.753 4.340 0.031 0.000 0.240 129 L C 1.213 178.075 176.870 -0.014 0.000 1.163 129 L CA 0.435 55.221 54.840 -0.089 0.000 0.962 129 L CB 0.392 42.360 42.059 -0.152 0.000 1.258 129 L HN 0.331 nan 8.230 nan 0.000 0.513 130 G N -0.623 108.180 108.800 0.005 0.000 2.231 130 G HA2 -0.013 3.965 3.960 0.031 0.000 0.206 130 G HA3 -0.013 3.965 3.960 0.031 0.000 0.206 130 G C 0.522 175.414 174.900 -0.012 0.000 0.996 130 G CA -0.261 44.846 45.100 0.013 0.000 0.645 130 G HN 0.828 nan 8.290 nan 0.000 0.498 131 G N -0.917 107.893 108.800 0.018 0.000 2.515 131 G HA2 0.520 4.498 3.960 0.031 0.000 0.686 131 G HA3 0.520 4.498 3.960 0.031 0.000 0.686 131 G C -0.028 174.873 174.900 0.001 0.000 1.274 131 G CA 0.801 45.913 45.100 0.020 0.000 0.874 131 G HN 2.103 nan 8.290 nan 0.000 0.631 132 A N -0.200 122.646 122.820 0.043 0.000 2.366 132 A HA 0.682 5.020 4.320 0.031 0.000 0.272 132 A C 0.561 178.029 177.584 -0.193 0.000 1.135 132 A CA 0.231 52.218 52.037 -0.083 0.000 0.804 132 A CB 0.355 19.234 19.000 -0.201 0.000 1.064 132 A HN 1.080 nan 8.150 nan 0.000 0.499 133 H N 0.844 119.861 119.070 -0.088 0.000 2.517 133 H HA 0.218 4.792 4.556 0.030 0.000 0.282 133 H C 0.472 175.747 175.328 -0.087 0.000 1.023 133 H CA 0.738 56.742 56.048 -0.073 0.000 1.169 133 H CB 0.032 29.753 29.762 -0.068 0.000 1.454 133 H HN 0.723 nan 8.280 nan 0.000 0.556 134 R N -0.726 119.750 120.500 -0.040 0.000 2.690 134 R HA 0.193 4.552 4.340 0.031 0.000 0.269 134 R C -0.105 176.121 176.300 -0.124 0.000 1.037 134 R CA -0.965 55.089 56.100 -0.077 0.000 0.877 134 R CB 1.044 31.305 30.300 -0.064 0.000 1.255 134 R HN 0.113 nan 8.270 nan 0.000 0.467 135 K N 0.311 120.630 120.400 -0.134 0.000 2.305 135 K HA 0.298 4.636 4.320 0.031 0.000 0.199 135 K C 0.198 176.725 176.600 -0.121 0.000 1.047 135 K CA 0.911 57.122 56.287 -0.127 0.000 0.976 135 K CB 0.483 32.904 32.500 -0.131 0.000 0.765 135 K HN 0.526 nan 8.250 nan 0.000 0.474 136 A N 0.741 123.482 122.820 -0.132 0.000 2.594 136 A HA 0.516 4.854 4.320 0.031 0.000 0.295 136 A C -1.272 176.356 177.584 0.074 0.000 1.071 136 A CA -0.822 51.204 52.037 -0.018 0.000 0.685 136 A CB 2.002 20.999 19.000 -0.004 0.000 1.285 136 A HN -0.032 nan 8.150 nan 0.000 0.405 137 V N 1.250 121.209 119.914 0.076 0.000 2.439 137 V HA 0.609 4.747 4.120 0.031 0.000 0.282 137 V C 1.038 177.096 176.094 -0.060 0.000 1.039 137 V CA 0.166 62.398 62.300 -0.112 0.000 0.913 137 V CB 1.462 33.037 31.823 -0.412 0.000 0.983 137 V HN 1.203 nan 8.190 nan 0.000 0.460 138 G N 3.355 112.005 108.800 -0.251 0.000 2.377 138 G HA2 0.566 4.544 3.960 0.031 0.000 0.299 138 G HA3 0.566 4.544 3.960 0.031 0.000 0.299 138 G C -1.389 173.058 174.900 -0.756 0.000 1.150 138 G CA -0.117 44.583 45.100 -0.667 0.000 0.847 138 G HN 0.518 nan 8.290 nan 0.000 0.501 139 Y N 0.153 120.265 120.300 -0.313 0.000 2.570 139 Y HA 0.518 5.086 4.550 0.030 0.000 0.345 139 Y C 0.669 176.540 175.900 -0.047 0.000 1.014 139 Y CA -1.185 56.812 58.100 -0.172 0.000 1.063 139 Y CB 1.821 40.249 38.460 -0.053 0.000 1.272 139 Y HN 0.680 nan 8.280 nan 0.000 0.477 140 F N -0.233 119.736 119.950 0.031 0.000 2.291 140 F HA 0.535 5.080 4.527 0.031 0.000 0.305 140 F C -1.148 174.689 175.800 0.061 0.000 1.171 140 F CA -1.078 56.918 58.000 -0.006 0.000 1.090 140 F CB 0.714 39.710 39.000 -0.006 0.000 1.436 140 F HN 0.444 nan 8.300 nan 0.000 0.509 141 Y N 1.751 121.989 120.300 -0.104 0.000 2.376 141 Y HA 0.314 4.883 4.550 0.031 0.000 0.326 141 Y C -1.273 174.384 175.900 -0.405 0.000 0.970 141 Y CA -2.167 55.781 58.100 -0.253 0.000 1.248 141 Y CB 0.702 38.911 38.460 -0.418 0.000 1.117 141 Y HN 0.534 nan 8.280 nan 0.000 0.476 142 F N 7.699 127.021 119.950 -1.046 0.000 2.541 142 F HA 0.294 4.839 4.527 0.031 0.000 0.347 142 F C -0.464 174.954 175.800 -0.636 0.000 1.242 142 F CA -0.586 56.861 58.000 -0.922 0.000 1.123 142 F CB -0.237 38.362 39.000 -0.669 0.000 1.354 142 F HN 0.441 nan 8.300 nan 0.000 0.621 143 L N 5.237 126.090 121.223 -0.615 0.000 2.483 143 L HA 0.105 4.463 4.340 0.031 0.000 0.275 143 L C 0.144 176.671 176.870 -0.572 0.000 1.220 143 L CA 0.022 54.577 54.840 -0.475 0.000 0.833 143 L CB 0.331 42.272 42.059 -0.196 0.000 1.102 143 L HN 0.437 nan 8.230 nan 0.000 0.490 144 Q N 1.397 120.974 119.800 -0.372 0.000 2.389 144 Q HA 0.757 5.115 4.340 0.031 0.000 0.277 144 Q C -0.504 175.366 176.000 -0.217 0.000 1.082 144 Q CA -0.568 55.045 55.803 -0.317 0.000 0.810 144 Q CB 2.554 31.153 28.738 -0.231 0.000 1.374 144 Q HN 0.805 nan 8.270 nan 0.000 0.422 145 G N 1.117 109.780 108.800 -0.228 0.000 2.312 145 G HA2 0.045 4.023 3.960 0.031 0.000 0.347 145 G HA3 0.045 4.023 3.960 0.031 0.000 0.347 145 G C -0.445 174.305 174.900 -0.251 0.000 1.564 145 G CA -0.523 44.453 45.100 -0.208 0.000 0.981 145 G HN 0.383 nan 8.290 nan 0.000 0.678 146 E N -0.688 119.350 120.200 -0.270 0.000 2.460 146 E HA 0.147 4.515 4.350 0.031 0.000 0.200 146 E C 1.434 177.927 176.600 -0.178 0.000 1.011 146 E CA 1.258 57.494 56.400 -0.274 0.000 0.912 146 E CB 1.091 30.565 29.700 -0.377 0.000 0.953 146 E HN 0.906 nan 8.360 nan 0.000 0.494 147 T N -3.756 110.709 114.554 -0.148 0.000 2.907 147 T HA 0.649 5.018 4.350 0.031 0.000 0.290 147 T C 1.156 175.792 174.700 -0.107 0.000 1.066 147 T CA -0.203 61.830 62.100 -0.112 0.000 1.012 147 T CB 1.985 70.798 68.868 -0.092 0.000 1.184 147 T HN -0.146 nan 8.240 nan 0.000 0.522 148 A N 0.096 122.860 122.820 -0.094 0.000 1.933 148 A HA -0.040 4.298 4.320 0.031 0.000 0.218 148 A C 2.185 179.716 177.584 -0.089 0.000 1.175 148 A CA 2.007 53.986 52.037 -0.097 0.000 0.628 148 A CB -1.151 17.795 19.000 -0.090 0.000 0.814 148 A HN 1.026 nan 8.150 nan 0.000 0.444 149 E N -0.097 120.057 120.200 -0.076 0.000 2.051 149 E HA -0.231 4.138 4.350 0.031 0.000 0.192 149 E C 1.915 178.476 176.600 -0.064 0.000 0.991 149 E CA 1.444 57.805 56.400 -0.064 0.000 0.799 149 E CB -0.154 29.514 29.700 -0.054 0.000 0.748 149 E HN 0.745 nan 8.360 nan 0.000 0.449 150 E N 0.365 120.521 120.200 -0.073 0.000 2.031 150 E HA -0.200 4.168 4.350 0.031 0.000 0.193 150 E C 2.311 178.867 176.600 -0.073 0.000 0.994 150 E CA 1.321 57.677 56.400 -0.073 0.000 0.800 150 E CB -0.124 29.518 29.700 -0.096 0.000 0.752 150 E HN 0.310 nan 8.360 nan 0.000 0.447 151 L N 0.530 121.697 121.223 -0.093 0.000 2.083 151 L HA -0.178 4.180 4.340 0.031 0.000 0.209 151 L C 2.530 179.357 176.870 -0.070 0.000 1.083 151 L CA 0.952 55.737 54.840 -0.092 0.000 0.752 151 L CB -0.417 41.570 42.059 -0.120 0.000 0.899 151 L HN 0.152 nan 8.230 nan 0.000 0.433 152 A N -0.046 122.726 122.820 -0.079 0.000 1.930 152 A HA -0.211 4.127 4.320 0.031 0.000 0.217 152 A C 2.440 179.994 177.584 -0.050 0.000 1.175 152 A CA 1.543 53.530 52.037 -0.082 0.000 0.627 152 A CB -0.480 18.469 19.000 -0.086 0.000 0.815 152 A HN 0.349 nan 8.150 nan 0.000 0.443 153 R N -0.334 120.146 120.500 -0.033 0.000 2.062 153 R HA -0.174 4.184 4.340 0.031 0.000 0.231 153 R C 1.923 178.242 176.300 0.031 0.000 1.136 153 R CA 1.857 57.952 56.100 -0.008 0.000 0.948 153 R CB -0.399 29.894 30.300 -0.012 0.000 0.845 153 R HN 0.455 nan 8.270 nan 0.000 0.430 154 D N 0.007 120.434 120.400 0.044 0.000 2.144 154 D HA -0.117 4.541 4.640 0.031 0.000 0.199 154 D C 1.663 178.116 176.300 0.255 0.000 0.984 154 D CA 1.539 55.616 54.000 0.128 0.000 0.834 154 D CB -0.044 40.794 40.800 0.065 0.000 0.955 154 D HN 0.386 nan 8.370 nan 0.000 0.465 155 A N 0.520 123.434 122.820 0.157 0.000 1.902 155 A HA 0.050 4.388 4.320 0.031 0.000 0.217 155 A C 2.412 180.044 177.584 0.079 0.000 1.181 155 A CA 2.220 54.339 52.037 0.136 0.000 0.623 155 A CB -1.083 17.852 19.000 -0.109 0.000 0.818 155 A HN 0.303 nan 8.150 nan 0.000 0.443 156 A N -0.496 122.338 122.820 0.025 0.000 1.908 156 A HA -0.040 4.298 4.320 0.031 0.000 0.218 156 A C 2.238 179.871 177.584 0.082 0.000 1.181 156 A CA 1.910 53.966 52.037 0.031 0.000 0.627 156 A CB -0.969 18.035 19.000 0.005 0.000 0.818 156 A HN 0.403 nan 8.150 nan 0.000 0.445 157 V N -0.165 119.801 119.914 0.088 0.000 2.295 157 V HA -0.188 3.950 4.120 0.031 0.000 0.246 157 V C 2.833 178.926 176.094 -0.002 0.000 1.049 157 V CA 2.044 64.386 62.300 0.071 0.000 1.024 157 V CB -1.500 30.392 31.823 0.115 0.000 0.648 157 V HN 0.611 nan 8.190 nan 0.000 0.447 158 G N -1.339 107.416 108.800 -0.074 0.000 2.418 158 G HA2 -0.307 3.671 3.960 0.031 0.000 0.217 158 G HA3 -0.307 3.671 3.960 0.031 0.000 0.217 158 G C 1.587 176.434 174.900 -0.088 0.000 1.158 158 G CA 1.021 45.779 45.100 -0.568 0.000 0.771 158 G HN 0.597 nan 8.290 nan 0.000 0.545 159 H N 1.029 120.196 119.070 0.161 0.000 2.387 159 H HA 0.007 4.582 4.556 0.030 0.000 0.299 159 H C 2.781 178.139 175.328 0.050 0.000 1.090 159 H CA 1.268 57.432 56.048 0.194 0.000 1.332 159 H CB 0.009 29.805 29.762 0.057 0.000 1.386 159 H HN 0.319 nan 8.280 nan 0.000 0.516 160 A N 1.232 124.082 122.820 0.050 0.000 1.933 160 A HA -0.203 4.135 4.320 0.031 0.000 0.218 160 A C 2.213 179.761 177.584 -0.059 0.000 1.175 160 A CA 1.725 53.758 52.037 -0.007 0.000 0.628 160 A CB -0.503 18.512 19.000 0.025 0.000 0.814 160 A HN 0.752 nan 8.150 nan 0.000 0.444 161 Q N -1.439 118.316 119.800 -0.075 0.000 2.322 161 Q HA 0.382 4.741 4.340 0.031 0.000 0.203 161 Q C 0.811 176.755 176.000 -0.094 0.000 0.923 161 Q CA 0.454 56.212 55.803 -0.074 0.000 0.949 161 Q CB -0.351 28.346 28.738 -0.068 0.000 1.039 161 Q HN 0.945 nan 8.270 nan 0.000 0.496 162 G N 0.828 109.548 108.800 -0.133 0.000 2.160 162 G HA2 -0.214 3.764 3.960 0.031 0.000 0.244 162 G HA3 -0.214 3.764 3.960 0.031 0.000 0.244 162 G C -0.324 174.496 174.900 -0.134 0.000 1.022 162 G CA -0.064 44.963 45.100 -0.122 0.000 0.741 162 G HN 0.348 nan 8.290 nan 0.000 0.508 163 E N -0.618 119.443 120.200 -0.232 0.000 2.418 163 E HA 0.288 4.657 4.350 0.031 0.000 0.261 163 E C 1.508 177.935 176.600 -0.288 0.000 1.070 163 E CA -0.001 56.166 56.400 -0.389 0.000 0.931 163 E CB 0.495 29.677 29.700 -0.862 0.000 0.954 163 E HN 0.596 nan 8.360 nan 0.000 0.439 164 R N 0.192 120.526 120.500 -0.277 0.000 2.287 164 R HA 0.194 4.552 4.340 0.031 0.000 0.197 164 R C -0.055 176.199 176.300 -0.075 0.000 0.900 164 R CA 0.157 56.187 56.100 -0.116 0.000 1.052 164 R CB 0.820 31.043 30.300 -0.129 0.000 1.117 164 R HN 0.112 nan 8.270 nan 0.000 0.568 165 V N 2.022 121.823 119.914 -0.188 0.000 2.419 165 V HA 0.328 4.467 4.120 0.031 0.000 0.287 165 V C -1.038 175.017 176.094 -0.065 0.000 1.017 165 V CA -0.751 61.531 62.300 -0.029 0.000 0.844 165 V CB 1.229 33.064 31.823 0.020 0.000 1.011 165 V HN 0.010 nan 8.190 nan 0.000 0.429 166 F N 3.866 123.891 119.950 0.126 0.000 2.394 166 F HA 0.508 5.054 4.527 0.031 0.000 0.340 166 F C -0.202 175.674 175.800 0.127 0.000 1.105 166 F CA -0.335 57.753 58.000 0.147 0.000 1.124 166 F CB 1.013 40.072 39.000 0.099 0.000 1.145 166 F HN 0.458 nan 8.300 nan 0.000 0.505 167 Y N 4.541 124.871 120.300 0.050 0.000 2.328 167 Y HA 0.598 5.166 4.550 0.031 0.000 0.333 167 Y C -1.485 174.369 175.900 -0.076 0.000 0.958 167 Y CA -1.187 56.898 58.100 -0.025 0.000 1.167 167 Y CB 1.261 39.626 38.460 -0.157 0.000 1.151 167 Y HN 0.527 nan 8.280 nan 0.000 0.470 168 L N 6.640 127.691 121.223 -0.286 0.000 2.381 168 L HA 0.521 4.880 4.340 0.031 0.000 0.274 168 L C -1.113 175.565 176.870 -0.321 0.000 0.988 168 L CA -0.758 53.932 54.840 -0.250 0.000 0.824 168 L CB 1.516 43.477 42.059 -0.162 0.000 1.263 168 L HN 0.595 nan 8.230 nan 0.000 0.410 169 K N 4.339 124.598 120.400 -0.235 0.000 2.234 169 K HA 0.622 4.960 4.320 0.031 0.000 0.282 169 K C -0.437 176.073 176.600 -0.150 0.000 1.039 169 K CA -0.536 55.644 56.287 -0.177 0.000 0.928 169 K CB 0.931 33.383 32.500 -0.078 0.000 1.039 169 K HN 0.609 nan 8.250 nan 0.000 0.470 170 V N 0.442 120.261 119.914 -0.158 0.000 3.707 170 V HA 0.743 4.881 4.120 0.031 0.000 0.293 170 V C 0.728 176.734 176.094 -0.148 0.000 1.307 170 V CA -0.175 62.068 62.300 -0.095 0.000 0.971 170 V CB 0.598 32.429 31.823 0.012 0.000 1.263 170 V HN 0.942 nan 8.190 nan 0.000 0.473 171 G N 0.390 109.167 108.800 -0.038 0.000 2.149 171 G HA2 -0.206 3.773 3.960 0.031 0.000 0.235 171 G HA3 -0.206 3.773 3.960 0.031 0.000 0.235 171 G C 0.427 175.354 174.900 0.044 0.000 1.018 171 G CA 0.448 45.503 45.100 -0.075 0.000 0.728 171 G HN 0.841 nan 8.290 nan 0.000 0.508 172 R N 0.153 120.696 120.500 0.071 0.000 2.466 172 R HA 0.489 4.847 4.340 0.031 0.000 0.279 172 R C 1.110 177.442 176.300 0.053 0.000 0.976 172 R CA 0.297 56.415 56.100 0.030 0.000 1.081 172 R CB 0.496 30.787 30.300 -0.014 0.000 1.215 172 R HN 1.519 nan 8.270 nan 0.000 0.546 173 G N 1.412 110.281 108.800 0.114 0.000 2.697 173 G HA2 -0.210 3.769 3.960 0.031 0.000 0.686 173 G HA3 -0.210 3.769 3.960 0.031 0.000 0.686 173 G C 0.179 175.120 174.900 0.069 0.000 1.179 173 G CA -0.345 44.803 45.100 0.080 0.000 0.765 173 G HN 0.247 nan 8.290 nan 0.000 0.649 174 E N 0.652 120.869 120.200 0.029 0.000 2.049 174 E HA -0.229 4.139 4.350 0.031 0.000 0.198 174 E C 2.308 178.912 176.600 0.007 0.000 1.007 174 E CA 1.723 58.122 56.400 -0.001 0.000 0.809 174 E CB -0.088 29.586 29.700 -0.044 0.000 0.749 174 E HN 0.576 nan 8.360 nan 0.000 0.450 175 K N -0.014 120.386 120.400 0.000 0.000 2.009 175 K HA -0.201 4.138 4.320 0.031 0.000 0.210 175 K C 2.309 178.903 176.600 -0.009 0.000 1.049 175 K CA 1.416 57.701 56.287 -0.004 0.000 0.929 175 K CB -0.217 32.279 32.500 -0.008 0.000 0.714 175 K HN 0.150 nan 8.250 nan 0.000 0.440 176 L N 1.622 122.839 121.223 -0.010 0.000 2.056 176 L HA -0.139 4.219 4.340 0.031 0.000 0.207 176 L C 1.507 178.360 176.870 -0.028 0.000 1.078 176 L CA 1.871 56.696 54.840 -0.025 0.000 0.749 176 L CB -0.552 41.491 42.059 -0.027 0.000 0.901 176 L HN 0.193 nan 8.230 nan 0.000 0.433 177 D N -0.481 119.923 120.400 0.007 0.000 2.104 177 D HA -0.203 4.455 4.640 0.031 0.000 0.194 177 D C 2.300 178.585 176.300 -0.025 0.000 0.994 177 D CA 1.668 55.681 54.000 0.022 0.000 0.830 177 D CB -0.213 40.660 40.800 0.122 0.000 0.959 177 D HN 0.341 nan 8.370 nan 0.000 0.452 178 L N 0.536 121.754 121.223 -0.008 0.000 2.093 178 L HA -0.114 4.244 4.340 0.031 0.000 0.208 178 L C 2.265 179.058 176.870 -0.128 0.000 1.085 178 L CA 1.006 55.834 54.840 -0.019 0.000 0.755 178 L CB -0.323 41.785 42.059 0.081 0.000 0.904 178 L HN 0.028 nan 8.230 nan 0.000 0.435 179 E N 0.553 120.700 120.200 -0.087 0.000 2.106 179 E HA -0.198 4.170 4.350 0.031 0.000 0.192 179 E C 2.227 178.734 176.600 -0.154 0.000 0.984 179 E CA 1.475 57.813 56.400 -0.104 0.000 0.806 179 E CB -0.092 29.569 29.700 -0.065 0.000 0.750 179 E HN 0.638 nan 8.360 nan 0.000 0.458 180 I N -1.267 119.213 120.570 -0.150 0.000 2.500 180 I HA -0.094 4.095 4.170 0.031 0.000 0.252 180 I C 1.984 177.964 176.117 -0.228 0.000 1.142 180 I CA 1.049 62.251 61.300 -0.163 0.000 1.451 180 I CB -0.417 37.503 38.000 -0.133 0.000 1.093 180 I HN -0.135 nan 8.210 nan 0.000 0.430 181 T N 1.580 115.956 114.554 -0.297 0.000 2.821 181 T HA 0.037 4.405 4.350 0.031 0.000 0.267 181 T C 2.179 176.492 174.700 -0.644 0.000 1.046 181 T CA 1.508 63.357 62.100 -0.418 0.000 1.139 181 T CB -0.253 68.355 68.868 -0.434 0.000 0.871 181 T HN 0.568 nan 8.240 nan 0.000 0.454 182 A N 1.520 123.879 122.820 -0.769 0.000 1.873 182 A HA 0.205 4.543 4.320 0.031 0.000 0.215 182 A C 2.645 180.057 177.584 -0.286 0.000 1.186 182 A CA 1.722 53.386 52.037 -0.622 0.000 0.616 182 A CB -1.098 17.706 19.000 -0.326 0.000 0.823 182 A HN 0.492 nan 8.150 nan 0.000 0.442 183 A N -0.636 122.045 122.820 -0.231 0.000 1.902 183 A HA 0.024 4.363 4.320 0.031 0.000 0.217 183 A C 2.231 179.707 177.584 -0.180 0.000 1.181 183 A CA 1.765 53.702 52.037 -0.165 0.000 0.623 183 A CB -0.864 18.054 19.000 -0.137 0.000 0.818 183 A HN 0.367 nan 8.150 nan 0.000 0.443 184 V N 0.225 120.014 119.914 -0.209 0.000 2.307 184 V HA -0.216 3.922 4.120 0.031 0.000 0.245 184 V C 2.672 178.608 176.094 -0.264 0.000 1.045 184 V CA 2.270 64.436 62.300 -0.223 0.000 1.024 184 V CB -0.797 30.904 31.823 -0.202 0.000 0.651 184 V HN 0.672 nan 8.190 nan 0.000 0.449 185 R N 1.724 122.084 120.500 -0.232 0.000 2.127 185 R HA -0.108 4.251 4.340 0.031 0.000 0.238 185 R C 2.067 178.261 176.300 -0.177 0.000 1.134 185 R CA 1.930 57.921 56.100 -0.182 0.000 0.975 185 R CB -1.316 28.936 30.300 -0.081 0.000 0.865 185 R HN 0.437 nan 8.270 nan 0.000 0.447 186 G N -0.367 108.336 108.800 -0.160 0.000 2.559 186 G HA2 -0.134 3.844 3.960 0.031 0.000 0.216 186 G HA3 -0.134 3.844 3.960 0.031 0.000 0.216 186 G C 0.911 175.700 174.900 -0.185 0.000 1.126 186 G CA 0.376 45.394 45.100 -0.138 0.000 0.778 186 G HN 0.330 nan 8.290 nan 0.000 0.543 187 E N -0.241 119.809 120.200 -0.250 0.000 2.489 187 E HA 0.127 4.496 4.350 0.031 0.000 0.204 187 E C 1.911 178.204 176.600 -0.513 0.000 1.006 187 E CA -0.006 56.218 56.400 -0.293 0.000 0.936 187 E CB 0.503 30.068 29.700 -0.225 0.000 1.002 187 E HN 0.761 nan 8.360 nan 0.000 0.488 188 I N -3.749 116.469 120.570 -0.586 0.000 3.936 188 I HA 0.428 4.617 4.170 0.031 0.000 0.330 188 I C 1.021 176.806 176.117 -0.553 0.000 1.509 188 I CA -0.029 60.790 61.300 -0.801 0.000 1.126 188 I CB 0.261 37.728 38.000 -0.887 0.000 1.115 188 I HN -0.029 nan 8.210 nan 0.000 0.424 189 G N 2.750 111.302 108.800 -0.413 0.000 2.651 189 G HA2 -0.346 3.632 3.960 0.031 0.000 0.315 189 G HA3 -0.346 3.632 3.960 0.031 0.000 0.315 189 G C 0.272 175.124 174.900 -0.079 0.000 1.258 189 G CA 0.880 45.873 45.100 -0.179 0.000 1.002 189 G HN 0.499 nan 8.290 nan 0.000 0.551 190 D N 2.249 122.651 120.400 0.004 0.000 2.388 190 D HA 0.495 5.154 4.640 0.031 0.000 0.221 190 D C 1.292 177.635 176.300 0.071 0.000 1.133 190 D CA 0.730 54.749 54.000 0.032 0.000 0.831 190 D CB -0.004 40.823 40.800 0.045 0.000 0.962 190 D HN 0.782 nan 8.370 nan 0.000 0.502 191 A N 0.755 123.633 122.820 0.097 0.000 2.466 191 A HA 0.164 4.502 4.320 0.031 0.000 0.238 191 A C 0.757 178.441 177.584 0.167 0.000 1.074 191 A CA -0.156 51.998 52.037 0.195 0.000 0.774 191 A CB 0.473 19.701 19.000 0.380 0.000 1.015 191 A HN 0.091 nan 8.150 nan 0.000 0.498 192 R N -0.462 120.153 120.500 0.192 0.000 2.537 192 R HA 0.272 4.630 4.340 0.031 0.000 0.280 192 R C -1.002 175.403 176.300 0.175 0.000 1.058 192 R CA -0.100 56.082 56.100 0.137 0.000 1.057 192 R CB 0.275 30.634 30.300 0.098 0.000 0.973 192 R HN 0.500 nan 8.270 nan 0.000 0.438 193 L N 3.642 124.912 121.223 0.078 0.000 2.376 193 L HA 0.401 4.759 4.340 0.031 0.000 0.275 193 L C -0.882 175.948 176.870 -0.066 0.000 0.987 193 L CA -0.300 54.574 54.840 0.056 0.000 0.828 193 L CB 1.609 43.681 42.059 0.022 0.000 1.249 193 L HN 0.510 nan 8.230 nan 0.000 0.409 194 R N 5.347 125.777 120.500 -0.115 0.000 2.637 194 R HA 0.766 5.124 4.340 0.031 0.000 0.291 194 R C -1.385 174.747 176.300 -0.281 0.000 0.963 194 R CA -0.800 55.106 56.100 -0.322 0.000 0.901 194 R CB 1.847 31.859 30.300 -0.479 0.000 1.160 194 R HN 0.564 nan 8.270 nan 0.000 0.457 195 L N 1.605 122.692 121.223 -0.227 0.000 2.341 195 L HA 0.373 4.731 4.340 0.031 0.000 0.278 195 L C -0.656 176.080 176.870 -0.223 0.000 1.005 195 L CA -0.932 53.775 54.840 -0.221 0.000 0.818 195 L CB 1.861 43.886 42.059 -0.056 0.000 1.259 195 L HN 0.495 nan 8.230 nan 0.000 0.418 196 D N 1.962 122.145 120.400 -0.362 0.000 2.373 196 D HA 0.406 5.064 4.640 0.031 0.000 0.227 196 D C 0.535 176.699 176.300 -0.226 0.000 1.091 196 D CA -0.320 53.555 54.000 -0.208 0.000 0.840 196 D CB 2.117 42.820 40.800 -0.162 0.000 1.060 196 D HN 0.584 nan 8.370 nan 0.000 0.502 197 A N 4.259 126.896 122.820 -0.305 0.000 2.123 197 A HA -0.007 4.332 4.320 0.031 0.000 0.214 197 A C 1.195 178.515 177.584 -0.440 0.000 1.152 197 A CA 0.351 51.996 52.037 -0.653 0.000 0.728 197 A CB -0.511 17.879 19.000 -1.017 0.000 0.814 197 A HN 0.707 nan 8.150 nan 0.000 0.464 198 N N 0.181 118.767 118.700 -0.190 0.000 2.725 198 N HA -0.216 4.542 4.740 0.031 0.000 0.251 198 N C -0.064 175.381 175.510 -0.109 0.000 1.031 198 N CA 1.243 54.248 53.050 -0.074 0.000 0.720 198 N CB -1.899 36.581 38.487 -0.010 0.000 0.930 198 N HN 0.686 nan 8.380 nan 0.000 0.543 199 E N -3.693 116.422 120.200 -0.141 0.000 3.065 199 E HA -0.263 4.105 4.350 0.031 0.000 0.277 199 E C 1.107 177.641 176.600 -0.110 0.000 1.008 199 E CA 0.834 57.163 56.400 -0.119 0.000 0.864 199 E CB -1.538 28.097 29.700 -0.109 0.000 1.439 199 E HN 0.676 nan 8.360 nan 0.000 0.445 200 G N -0.750 107.912 108.800 -0.230 0.000 2.920 200 G HA2 -0.027 3.952 3.960 0.031 0.000 0.208 200 G HA3 -0.027 3.952 3.960 0.031 0.000 0.208 200 G C -0.024 174.844 174.900 -0.053 0.000 1.159 200 G CA -0.065 44.917 45.100 -0.197 0.000 0.784 200 G HN 0.091 nan 8.290 nan 0.000 0.535 201 W N 0.883 122.176 121.300 -0.012 0.000 2.689 201 W HA 0.591 5.270 4.660 0.031 0.000 0.340 201 W C 0.480 176.978 176.519 -0.035 0.000 1.060 201 W CA -1.781 55.543 57.345 -0.036 0.000 1.218 201 W CB 0.894 30.323 29.460 -0.051 0.000 1.410 201 W HN 0.056 nan 8.180 nan 0.000 0.528 202 S N -0.142 115.672 115.700 0.190 0.000 2.624 202 S HA 0.256 4.744 4.470 0.031 0.000 0.263 202 S C 0.816 175.450 174.600 0.057 0.000 1.287 202 S CA -0.610 57.653 58.200 0.104 0.000 0.990 202 S CB 1.128 64.389 63.200 0.101 0.000 0.950 202 S HN 0.246 nan 8.310 nan 0.000 0.561 203 V N 2.185 122.116 119.914 0.028 0.000 2.282 203 V HA -0.248 3.890 4.120 0.031 0.000 0.249 203 V C 2.703 178.778 176.094 -0.032 0.000 1.057 203 V CA 2.370 64.634 62.300 -0.059 0.000 1.032 203 V CB -1.516 30.180 31.823 -0.212 0.000 0.645 203 V HN 1.091 nan 8.190 nan 0.000 0.447 204 H N -0.697 118.333 119.070 -0.067 0.000 2.428 204 H HA -0.113 4.462 4.556 0.030 0.000 0.296 204 H C 1.725 176.995 175.328 -0.097 0.000 1.062 204 H CA 1.641 57.652 56.048 -0.063 0.000 1.350 204 H CB -0.322 29.418 29.762 -0.038 0.000 1.403 204 H HN 0.371 nan 8.280 nan 0.000 0.533 205 D N 1.483 121.452 120.400 -0.718 0.000 2.144 205 D HA -0.010 4.648 4.640 0.031 0.000 0.200 205 D C 2.382 178.322 176.300 -0.600 0.000 0.978 205 D CA 1.472 55.062 54.000 -0.682 0.000 0.833 205 D CB -0.311 40.158 40.800 -0.552 0.000 0.961 205 D HN 0.539 nan 8.370 nan 0.000 0.470 206 A N 0.712 123.336 122.820 -0.326 0.000 1.902 206 A HA -0.133 4.205 4.320 0.031 0.000 0.217 206 A C 2.355 179.813 177.584 -0.209 0.000 1.181 206 A CA 0.863 52.788 52.037 -0.186 0.000 0.623 206 A CB -0.677 18.427 19.000 0.174 0.000 0.818 206 A HN 0.186 nan 8.150 nan 0.000 0.443 207 I N 0.028 120.517 120.570 -0.135 0.000 2.179 207 I HA -0.197 3.992 4.170 0.031 0.000 0.242 207 I C 0.891 176.929 176.117 -0.132 0.000 1.088 207 I CA 0.433 61.686 61.300 -0.079 0.000 1.357 207 I CB -0.565 37.426 38.000 -0.016 0.000 1.051 207 I HN 0.305 nan 8.210 nan 0.000 0.409 211 R N 1.859 122.321 120.500 -0.064 0.000 2.081 211 R HA -0.074 4.284 4.340 0.031 0.000 0.235 211 R C 1.694 177.962 176.300 -0.054 0.000 1.131 211 R CA 1.649 57.719 56.100 -0.049 0.000 0.960 211 R CB -0.078 30.189 30.300 -0.055 0.000 0.856 211 R HN 0.537 nan 8.270 nan 0.000 0.436 212 K N -0.060 120.301 120.400 -0.064 0.000 2.366 212 K HA -0.006 4.332 4.320 0.031 0.000 0.198 212 K C 1.781 178.381 176.600 0.000 0.000 1.044 212 K CA 0.617 56.876 56.287 -0.046 0.000 0.973 212 K CB 0.204 32.675 32.500 -0.047 0.000 0.767 212 K HN 0.241 nan 8.250 nan 0.000 0.475 213 L N 0.584 121.830 121.223 0.040 0.000 2.477 213 L HA -0.000 4.358 4.340 0.031 0.000 0.220 213 L C 1.857 178.783 176.870 0.093 0.000 1.106 213 L CA 0.355 55.292 54.840 0.163 0.000 0.851 213 L CB -0.038 42.127 42.059 0.176 0.000 0.994 213 L HN 0.155 nan 8.230 nan 0.000 0.462 214 E N 1.225 121.427 120.200 0.004 0.000 2.114 214 E HA -0.305 4.064 4.350 0.031 0.000 0.199 214 E C 1.955 178.504 176.600 -0.085 0.000 1.008 214 E CA 1.813 58.203 56.400 -0.017 0.000 0.810 214 E CB -0.104 29.579 29.700 -0.028 0.000 0.739 214 E HN 0.536 nan 8.360 nan 0.000 0.456 215 K N 0.195 120.457 120.400 -0.230 0.000 2.362 215 K HA -0.185 4.153 4.320 0.031 0.000 0.202 215 K C 1.019 177.392 176.600 -0.379 0.000 1.045 215 K CA 1.452 57.525 56.287 -0.357 0.000 0.936 215 K CB -0.286 31.892 32.500 -0.537 0.000 0.747 215 K HN 0.183 nan 8.250 nan 0.000 0.467 216 Y N 1.555 121.847 120.300 -0.014 0.000 2.470 216 Y HA 0.113 4.682 4.550 0.030 0.000 0.284 216 Y C -0.498 175.392 175.900 -0.017 0.000 1.188 216 Y CA -0.624 57.463 58.100 -0.022 0.000 1.269 216 Y CB -0.398 38.047 38.460 -0.026 0.000 1.094 216 Y HN 0.204 nan 8.280 nan 0.000 0.518 217 D N 1.007 121.454 120.400 0.079 0.000 3.278 217 D HA -0.172 4.486 4.640 0.031 0.000 0.233 217 D C -1.089 175.253 176.300 0.070 0.000 1.149 217 D CA 0.267 54.303 54.000 0.059 0.000 0.957 217 D CB -0.726 40.102 40.800 0.047 0.000 0.913 217 D HN 0.029 nan 8.370 nan 0.000 0.409 218 I N 2.648 123.262 120.570 0.073 0.000 2.336 218 I HA 0.165 4.353 4.170 0.031 0.000 0.292 218 I C 1.776 177.925 176.117 0.054 0.000 0.991 218 I CA -0.368 60.967 61.300 0.059 0.000 1.227 218 I CB 1.292 39.342 38.000 0.083 0.000 1.366 218 I HN 0.427 nan 8.210 nan 0.000 0.466 219 E N 5.842 126.043 120.200 0.001 0.000 2.077 219 E HA -0.134 4.235 4.350 0.031 0.000 0.193 219 E C -0.534 176.163 176.600 0.162 0.000 0.989 219 E CA 1.389 57.805 56.400 0.027 0.000 0.800 219 E CB 0.396 30.049 29.700 -0.078 0.000 0.746 219 E HN 0.550 nan 8.360 nan 0.000 0.452 220 F N -2.112 117.892 119.950 0.091 0.000 2.799 220 F HA 0.464 5.009 4.527 0.031 0.000 0.316 220 F C -1.651 174.200 175.800 0.084 0.000 1.155 220 F CA -1.366 56.685 58.000 0.086 0.000 0.916 220 F CB 0.712 39.761 39.000 0.083 0.000 1.294 220 F HN -0.300 nan 8.300 nan 0.000 0.447 221 I N 1.714 122.573 120.570 0.481 0.000 2.433 221 I HA 0.381 4.569 4.170 0.031 0.000 0.292 221 I C -0.693 175.628 176.117 0.340 0.000 1.001 221 I CA -0.651 60.847 61.300 0.330 0.000 1.119 221 I CB 1.972 40.126 38.000 0.255 0.000 1.289 221 I HN 0.737 nan 8.210 nan 0.000 0.438 222 E N 4.905 125.280 120.200 0.293 0.000 2.227 222 E HA 0.142 4.510 4.350 0.031 0.000 0.282 222 E C -0.388 176.253 176.600 0.069 0.000 1.015 222 E CA -0.608 55.921 56.400 0.214 0.000 0.823 222 E CB 0.845 30.760 29.700 0.358 0.000 1.081 222 E HN 0.427 nan 8.360 nan 0.000 0.396 223 Q N 3.785 123.603 119.800 0.030 0.000 2.417 223 Q HA -0.173 4.185 4.340 0.031 0.000 0.368 223 Q C -1.984 173.983 176.000 -0.054 0.000 1.359 223 Q CA 0.645 56.437 55.803 -0.019 0.000 1.122 223 Q CB -0.197 28.519 28.738 -0.036 0.000 1.295 223 Q HN 0.479 nan 8.270 nan 0.000 0.337 224 P HA -0.112 nan 4.420 nan 0.000 0.219 224 P C 0.320 177.639 177.300 0.031 0.000 1.150 224 P CA 1.554 64.660 63.100 0.011 0.000 0.814 224 P CB 0.097 31.950 31.700 0.254 0.000 0.787 225 T N -2.899 111.674 114.554 0.032 0.000 2.936 225 T HA 0.363 4.731 4.350 0.031 0.000 0.282 225 T C 0.095 174.773 174.700 -0.038 0.000 1.003 225 T CA -0.961 61.155 62.100 0.027 0.000 1.005 225 T CB 1.193 70.084 68.868 0.038 0.000 1.097 225 T HN -0.123 nan 8.240 nan 0.000 0.532 226 V N 2.938 122.838 119.914 -0.024 0.000 2.584 226 V HA 0.064 4.202 4.120 0.031 0.000 0.303 226 V C 1.786 177.748 176.094 -0.219 0.000 1.035 226 V CA 1.001 63.242 62.300 -0.099 0.000 1.172 226 V CB 0.204 32.053 31.823 0.043 0.000 0.896 226 V HN 1.210 nan 8.190 nan 0.000 0.486 227 S N 5.150 120.566 115.700 -0.472 0.000 2.465 227 S HA -0.191 4.297 4.470 0.031 0.000 0.241 227 S C 1.138 175.498 174.600 -0.401 0.000 1.000 227 S CA 1.602 59.506 58.200 -0.493 0.000 0.964 227 S CB -0.616 62.198 63.200 -0.643 0.000 0.763 227 S HN 0.903 nan 8.310 nan 0.000 0.512 228 W N 1.758 123.068 121.300 0.016 0.000 2.595 228 W HA 0.359 5.037 4.660 0.030 0.000 0.257 228 W C 1.293 177.825 176.519 0.021 0.000 1.267 228 W CA 0.117 57.467 57.345 0.008 0.000 1.300 228 W CB -0.255 29.208 29.460 0.004 0.000 1.120 228 W HN 0.269 nan 8.180 nan 0.000 0.618 229 S N 1.337 117.137 115.700 0.166 0.000 2.532 229 S HA 0.242 4.730 4.470 0.031 0.000 0.318 229 S C 1.128 175.775 174.600 0.078 0.000 1.083 229 S CA -0.678 57.598 58.200 0.127 0.000 1.131 229 S CB 0.083 63.357 63.200 0.124 0.000 0.973 229 S HN -0.038 nan 8.310 nan 0.000 0.468 230 I N 6.122 126.737 120.570 0.075 0.000 2.226 230 I HA 0.010 4.198 4.170 0.031 0.000 0.245 230 I C -0.728 175.424 176.117 0.057 0.000 1.100 230 I CA 0.680 62.011 61.300 0.052 0.000 1.374 230 I CB -2.520 35.509 38.000 0.048 0.000 1.057 230 I HN 0.464 nan 8.210 nan 0.000 0.413 231 P HA -0.083 nan 4.420 nan 0.000 0.215 231 P C 0.771 178.144 177.300 0.121 0.000 1.153 231 P CA 1.313 64.463 63.100 0.083 0.000 0.853 231 P CB 0.026 31.775 31.700 0.081 0.000 0.788 235 H N 0.382 119.470 119.070 0.030 0.000 2.319 235 H HA -0.138 4.437 4.556 0.030 0.000 0.297 235 H C 1.873 177.225 175.328 0.040 0.000 1.097 235 H CA 2.369 58.438 56.048 0.034 0.000 1.285 235 H CB 0.219 30.006 29.762 0.041 0.000 1.368 235 H HN 0.221 nan 8.280 nan 0.000 0.495 236 V N 0.931 120.957 119.914 0.186 0.000 2.358 236 V HA -0.211 3.927 4.120 0.031 0.000 0.246 236 V C 2.611 178.772 176.094 0.111 0.000 1.047 236 V CA 1.978 64.345 62.300 0.111 0.000 1.035 236 V CB -0.640 31.222 31.823 0.064 0.000 0.658 236 V HN 0.419 nan 8.190 nan 0.000 0.452 237 R N 0.441 120.999 120.500 0.096 0.000 2.083 237 R HA -0.228 4.130 4.340 0.031 0.000 0.237 237 R C 2.228 178.568 176.300 0.067 0.000 1.137 237 R CA 2.173 58.317 56.100 0.073 0.000 0.951 237 R CB -0.254 30.076 30.300 0.051 0.000 0.851 237 R HN 0.605 nan 8.270 nan 0.000 0.434 238 E N -0.296 119.946 120.200 0.071 0.000 2.265 238 E HA -0.204 4.165 4.350 0.031 0.000 0.196 238 E C 1.734 178.368 176.600 0.057 0.000 0.996 238 E CA 1.007 57.438 56.400 0.052 0.000 0.832 238 E CB 0.125 29.847 29.700 0.037 0.000 0.756 238 E HN 0.111 nan 8.360 nan 0.000 0.491 239 K N 0.845 121.295 120.400 0.083 0.000 2.168 239 K HA -0.020 4.318 4.320 0.031 0.000 0.201 239 K C 0.670 177.304 176.600 0.056 0.000 1.049 239 K CA 0.366 56.699 56.287 0.075 0.000 0.974 239 K CB 0.099 32.667 32.500 0.113 0.000 0.792 239 K HN 0.032 nan 8.250 nan 0.000 0.463 240 V N -0.918 119.032 119.914 0.060 0.000 2.953 240 V HA 0.496 4.635 4.120 0.031 0.000 0.304 240 V C 1.180 177.304 176.094 0.049 0.000 1.073 240 V CA -0.024 62.306 62.300 0.050 0.000 1.064 240 V CB 1.162 33.022 31.823 0.060 0.000 1.047 240 V HN 0.189 nan 8.190 nan 0.000 0.478 241 G N 2.206 111.031 108.800 0.042 0.000 2.551 241 G HA2 0.184 4.162 3.960 0.031 0.000 0.216 241 G HA3 0.184 4.162 3.960 0.031 0.000 0.216 241 G C 0.570 175.506 174.900 0.059 0.000 1.137 241 G CA -0.141 44.985 45.100 0.042 0.000 0.798 241 G HN 0.669 nan 8.290 nan 0.000 0.536 242 I N 1.719 122.335 120.570 0.076 0.000 2.428 242 I HA 0.227 4.415 4.170 0.031 0.000 0.289 242 I C -2.134 174.056 176.117 0.122 0.000 1.019 242 I CA -2.117 59.246 61.300 0.106 0.000 1.351 242 I CB 1.746 39.822 38.000 0.126 0.000 1.412 242 I HN -0.123 nan 8.210 nan 0.000 0.513 243 P HA 0.111 nan 4.420 nan 0.000 0.267 243 P C -0.876 176.507 177.300 0.139 0.000 1.200 243 P CA 0.066 63.242 63.100 0.126 0.000 0.772 243 P CB 0.479 32.268 31.700 0.149 0.000 0.855 244 I N 2.504 123.110 120.570 0.060 0.000 2.433 244 I HA 0.279 4.468 4.170 0.031 0.000 0.292 244 I C -0.230 175.836 176.117 -0.084 0.000 1.001 244 I CA -0.701 60.623 61.300 0.039 0.000 1.119 244 I CB 1.652 39.683 38.000 0.051 0.000 1.289 244 I HN 0.016 nan 8.210 nan 0.000 0.438 245 V N 5.268 125.092 119.914 -0.151 0.000 2.417 245 V HA 0.603 4.741 4.120 0.031 0.000 0.291 245 V C 0.519 176.533 176.094 -0.133 0.000 1.024 245 V CA -0.799 61.328 62.300 -0.288 0.000 0.861 245 V CB 1.717 33.108 31.823 -0.719 0.000 0.985 245 V HN 0.876 nan 8.190 nan 0.000 0.436 246 A N 3.065 125.814 122.820 -0.119 0.000 2.401 246 A HA 0.540 4.879 4.320 0.031 0.000 0.259 246 A C 0.247 177.778 177.584 -0.088 0.000 1.103 246 A CA 0.048 52.038 52.037 -0.078 0.000 0.789 246 A CB 0.626 19.587 19.000 -0.065 0.000 1.035 246 A HN 0.903 nan 8.150 nan 0.000 0.491 247 D N 0.237 120.587 120.400 -0.083 0.000 3.041 247 D HA 0.033 4.691 4.640 0.031 0.000 0.201 247 D C 1.463 177.663 176.300 -0.167 0.000 1.432 247 D CA 0.325 54.240 54.000 -0.140 0.000 1.469 247 D CB -0.276 40.473 40.800 -0.084 0.000 1.051 247 D HN 0.384 nan 8.370 nan 0.000 0.203 248 Q N 0.523 120.248 119.800 -0.126 0.000 2.297 248 Q HA 0.103 4.461 4.340 0.031 0.000 0.208 248 Q C 1.761 177.784 176.000 0.039 0.000 0.981 248 Q CA 1.522 57.323 55.803 -0.003 0.000 0.876 248 Q CB -0.340 28.344 28.738 -0.090 0.000 0.921 248 Q HN 0.369 nan 8.270 nan 0.000 0.446 249 A N -0.003 122.794 122.820 -0.039 0.000 2.119 249 A HA 0.257 4.596 4.320 0.031 0.000 0.217 249 A C 1.019 178.650 177.584 0.078 0.000 1.153 249 A CA 0.903 52.928 52.037 -0.020 0.000 0.692 249 A CB -0.066 18.915 19.000 -0.033 0.000 0.799 249 A HN 0.241 nan 8.150 nan 0.000 0.458 250 A N -1.464 121.411 122.820 0.093 0.000 2.316 250 A HA 0.682 5.020 4.320 0.031 0.000 0.324 250 A C -0.085 177.583 177.584 0.140 0.000 1.375 250 A CA -0.476 51.618 52.037 0.095 0.000 0.882 250 A CB 0.167 19.161 19.000 -0.010 0.000 1.152 250 A HN 0.219 nan 8.150 nan 0.000 0.512 251 F N 0.951 120.884 119.950 -0.027 0.000 2.549 251 F HA 0.134 4.679 4.527 0.029 0.000 0.275 251 F C 1.815 177.614 175.800 -0.001 0.000 0.990 251 F CA 1.482 59.470 58.000 -0.019 0.000 1.274 251 F CB 0.170 39.177 39.000 0.013 0.000 1.064 251 F HN 0.537 nan 8.300 nan 0.000 0.715 252 T N -1.483 113.215 114.554 0.239 0.000 2.923 252 T HA 0.305 4.673 4.350 0.031 0.000 0.281 252 T C 1.001 175.742 174.700 0.070 0.000 0.995 252 T CA -0.492 61.702 62.100 0.156 0.000 0.985 252 T CB 1.309 70.321 68.868 0.241 0.000 1.114 252 T HN 0.068 nan 8.240 nan 0.000 0.548 253 L N 0.390 121.589 121.223 -0.040 0.000 2.079 253 L HA 0.003 4.361 4.340 0.031 0.000 0.210 253 L C 2.160 178.905 176.870 -0.210 0.000 1.081 253 L CA 1.759 56.476 54.840 -0.205 0.000 0.752 253 L CB -1.154 40.656 42.059 -0.415 0.000 0.896 253 L HN 0.811 nan 8.230 nan 0.000 0.433 254 Y N -0.461 119.886 120.300 0.078 0.000 2.263 254 Y HA -0.168 4.400 4.550 0.029 0.000 0.292 254 Y C 2.443 178.430 175.900 0.145 0.000 1.130 254 Y CA 1.223 59.397 58.100 0.124 0.000 1.179 254 Y CB -0.686 37.832 38.460 0.098 0.000 0.998 254 Y HN 0.229 nan 8.280 nan 0.000 0.532 255 D N -0.205 120.340 120.400 0.243 0.000 2.104 255 D HA -0.164 4.494 4.640 0.031 0.000 0.194 255 D C 2.384 178.752 176.300 0.114 0.000 0.994 255 D CA 1.425 55.528 54.000 0.171 0.000 0.830 255 D CB -0.525 40.374 40.800 0.165 0.000 0.959 255 D HN 0.155 nan 8.370 nan 0.000 0.452 256 V N 0.696 120.661 119.914 0.085 0.000 2.287 256 V HA -0.286 3.852 4.120 0.031 0.000 0.248 256 V C 2.257 178.393 176.094 0.071 0.000 1.053 256 V CA 1.525 63.851 62.300 0.043 0.000 1.027 256 V CB -0.672 31.155 31.823 0.007 0.000 0.646 256 V HN 0.183 nan 8.190 nan 0.000 0.447 257 Y N 1.032 121.320 120.300 -0.019 0.000 2.224 257 Y HA -0.191 4.378 4.550 0.031 0.000 0.289 257 Y C 2.595 178.508 175.900 0.023 0.000 1.146 257 Y CA 1.799 59.894 58.100 -0.008 0.000 1.182 257 Y CB -0.144 38.312 38.460 -0.008 0.000 0.983 257 Y HN 0.255 nan 8.280 nan 0.000 0.524 258 E N 0.337 120.541 120.200 0.005 0.000 2.047 258 E HA -0.183 4.186 4.350 0.031 0.000 0.191 258 E C 2.396 178.940 176.600 -0.093 0.000 0.987 258 E CA 1.594 57.953 56.400 -0.068 0.000 0.799 258 E CB -0.462 29.271 29.700 0.056 0.000 0.752 258 E HN 0.586 nan 8.360 nan 0.000 0.449 259 I N 0.532 121.076 120.570 -0.043 0.000 2.208 259 I HA -0.330 3.859 4.170 0.031 0.000 0.245 259 I C 2.578 178.646 176.117 -0.081 0.000 1.097 259 I CA 0.809 62.082 61.300 -0.045 0.000 1.363 259 I CB -0.325 37.659 38.000 -0.026 0.000 1.051 259 I HN 0.120 nan 8.210 nan 0.000 0.413 260 C N 0.239 119.474 119.300 -0.109 0.000 2.442 260 C HA -0.177 4.301 4.460 0.031 0.000 0.279 260 C C 2.989 177.874 174.990 -0.175 0.000 1.237 260 C CA 1.006 59.950 59.018 -0.123 0.000 1.722 260 C CB -1.129 26.548 27.740 -0.106 0.000 2.056 260 C HN 0.468 nan 8.230 nan 0.000 0.469 261 R N 0.660 120.968 120.500 -0.320 0.000 2.103 261 R HA -0.201 4.157 4.340 0.031 0.000 0.242 261 R C 1.861 178.060 176.300 -0.169 0.000 1.142 261 R CA 1.776 57.678 56.100 -0.331 0.000 0.960 261 R CB -0.242 29.722 30.300 -0.560 0.000 0.858 261 R HN 0.650 nan 8.270 nan 0.000 0.439 262 Q N -0.186 119.536 119.800 -0.130 0.000 2.360 262 Q HA 0.121 4.480 4.340 0.031 0.000 0.202 262 Q C -0.421 175.550 176.000 -0.049 0.000 0.915 262 Q CA -0.266 55.496 55.803 -0.069 0.000 0.943 262 Q CB 0.763 29.475 28.738 -0.044 0.000 1.064 262 Q HN 0.150 nan 8.270 nan 0.000 0.511 263 R N -0.756 119.708 120.500 -0.060 0.000 3.322 263 R HA -0.225 4.134 4.340 0.031 0.000 0.253 263 R C 0.448 176.733 176.300 -0.026 0.000 0.987 263 R CA 0.796 56.871 56.100 -0.041 0.000 0.666 263 R CB -2.587 27.695 30.300 -0.031 0.000 1.072 263 R HN 0.412 nan 8.270 nan 0.000 0.447 264 A N -0.884 121.920 122.820 -0.027 0.000 2.169 264 A HA 0.481 4.820 4.320 0.031 0.000 0.212 264 A C 0.960 178.537 177.584 -0.012 0.000 1.153 264 A CA 1.140 53.172 52.037 -0.009 0.000 0.756 264 A CB 0.356 19.354 19.000 -0.004 0.000 0.813 264 A HN 0.687 nan 8.150 nan 0.000 0.471 265 A N -0.715 122.086 122.820 -0.030 0.000 2.587 265 A HA 0.600 4.939 4.320 0.031 0.000 0.293 265 A C -1.371 176.178 177.584 -0.057 0.000 1.087 265 A CA -0.750 51.260 52.037 -0.046 0.000 0.692 265 A CB 0.807 19.767 19.000 -0.066 0.000 1.291 265 A HN 0.110 nan 8.150 nan 0.000 0.407 269 C N 7.928 127.157 119.300 -0.119 0.000 2.239 269 C HA 0.811 5.290 4.460 0.031 0.000 0.325 269 C C -0.236 174.685 174.990 -0.114 0.000 1.231 269 C CA -0.253 58.713 59.018 -0.086 0.000 1.652 269 C CB -0.575 27.153 27.740 -0.020 0.000 2.284 269 C HN 0.677 nan 8.230 nan 0.000 0.499 270 I N 4.753 125.260 120.570 -0.106 0.000 2.827 270 I HA 0.766 4.955 4.170 0.031 0.000 0.298 270 I C -0.044 176.005 176.117 -0.114 0.000 1.235 270 I CA -0.040 61.169 61.300 -0.150 0.000 1.021 270 I CB 2.234 40.142 38.000 -0.153 0.000 1.259 270 I HN 0.728 nan 8.210 nan 0.000 0.427 271 G N 4.606 113.324 108.800 -0.137 0.000 2.730 271 G HA2 0.523 4.501 3.960 0.031 0.000 0.289 271 G HA3 0.523 4.501 3.960 0.031 0.000 0.289 271 G C -2.532 172.291 174.900 -0.129 0.000 1.341 271 G CA -1.008 44.022 45.100 -0.116 0.000 0.932 271 G HN 0.389 nan 8.290 nan 0.000 0.481 272 P HA -0.205 nan 4.420 nan 0.000 0.216 272 P C 1.540 178.801 177.300 -0.065 0.000 1.150 272 P CA 0.711 63.773 63.100 -0.063 0.000 0.843 272 P CB 0.229 31.913 31.700 -0.027 0.000 0.787 273 R N 1.000 121.446 120.500 -0.090 0.000 2.127 273 R HA -0.161 4.197 4.340 0.031 0.000 0.238 273 R C 1.731 177.965 176.300 -0.110 0.000 1.134 273 R CA 1.763 57.814 56.100 -0.082 0.000 0.975 273 R CB -0.347 29.891 30.300 -0.103 0.000 0.865 273 R HN 0.175 nan 8.270 nan 0.000 0.447 274 E N -0.050 119.992 120.200 -0.263 0.000 2.086 274 E HA -0.002 4.366 4.350 0.031 0.000 0.190 274 E C 1.766 178.292 176.600 -0.123 0.000 0.975 274 E CA 0.906 57.042 56.400 -0.439 0.000 0.813 274 E CB -0.034 29.031 29.700 -1.058 0.000 0.768 274 E HN 0.290 nan 8.360 nan 0.000 0.457 275 I N -0.878 119.624 120.570 -0.113 0.000 3.728 275 I HA 0.148 4.336 4.170 0.031 0.000 0.307 275 I C 0.602 176.704 176.117 -0.025 0.000 1.276 275 I CA 0.622 61.893 61.300 -0.048 0.000 1.285 275 I CB 0.418 38.374 38.000 -0.074 0.000 1.038 275 I HN 0.283 nan 8.210 nan 0.000 0.445 276 G N 0.696 109.493 108.800 -0.005 0.000 2.141 276 G HA2 0.051 4.030 3.960 0.031 0.000 0.195 276 G HA3 0.051 4.030 3.960 0.031 0.000 0.195 276 G C 0.440 175.374 174.900 0.057 0.000 1.012 276 G CA -0.300 44.824 45.100 0.040 0.000 0.696 276 G HN 1.084 nan 8.290 nan 0.000 0.508 277 G N -1.491 107.330 108.800 0.035 0.000 2.316 277 G HA2 0.222 4.201 3.960 0.031 0.000 0.349 277 G HA3 0.222 4.201 3.960 0.031 0.000 0.349 277 G C 0.684 175.589 174.900 0.008 0.000 1.274 277 G CA -0.090 45.046 45.100 0.059 0.000 1.018 277 G HN 0.775 nan 8.290 nan 0.000 0.486 278 I N 0.176 120.751 120.570 0.008 0.000 2.235 278 I HA -0.037 4.151 4.170 0.031 0.000 0.241 278 I C 2.870 178.862 176.117 -0.208 0.000 1.085 278 I CA 1.791 63.017 61.300 -0.124 0.000 1.378 278 I CB -0.222 37.643 38.000 -0.225 0.000 1.076 278 I HN 0.682 nan 8.210 nan 0.000 0.415 279 Q N 1.182 120.870 119.800 -0.186 0.000 2.084 279 Q HA -0.080 4.278 4.340 0.031 0.000 0.202 279 Q C -1.271 174.676 176.000 -0.088 0.000 0.978 279 Q CA 0.988 56.699 55.803 -0.154 0.000 0.844 279 Q CB -0.804 27.986 28.738 0.087 0.000 0.898 279 Q HN 0.302 nan 8.270 nan 0.000 0.426 284 A N 1.805 124.567 122.820 -0.097 0.000 1.902 284 A HA -0.017 4.321 4.320 0.031 0.000 0.217 284 A C 2.273 179.809 177.584 -0.080 0.000 1.181 284 A CA 2.221 54.206 52.037 -0.087 0.000 0.623 284 A CB -0.652 18.296 19.000 -0.087 0.000 0.818 284 A HN 0.359 nan 8.150 nan 0.000 0.443 285 A N -0.241 122.524 122.820 -0.091 0.000 1.933 285 A HA 0.184 4.522 4.320 0.031 0.000 0.218 285 A C 2.469 180.003 177.584 -0.085 0.000 1.175 285 A CA 1.966 53.945 52.037 -0.095 0.000 0.628 285 A CB -0.898 18.033 19.000 -0.115 0.000 0.814 285 A HN 1.020 nan 8.150 nan 0.000 0.444 286 A N -0.533 122.239 122.820 -0.079 0.000 1.898 286 A HA 0.018 4.356 4.320 0.031 0.000 0.216 286 A C 2.224 179.781 177.584 -0.045 0.000 1.181 286 A CA 1.723 53.721 52.037 -0.065 0.000 0.620 286 A CB -0.901 18.061 19.000 -0.064 0.000 0.819 286 A HN 0.364 nan 8.150 nan 0.000 0.442 287 V N -0.061 119.830 119.914 -0.039 0.000 2.295 287 V HA -0.260 3.878 4.120 0.031 0.000 0.246 287 V C 3.077 179.173 176.094 0.003 0.000 1.049 287 V CA 1.992 64.293 62.300 0.001 0.000 1.024 287 V CB -1.289 30.546 31.823 0.020 0.000 0.648 287 V HN 0.617 nan 8.190 nan 0.000 0.447 288 A N -0.386 122.419 122.820 -0.025 0.000 1.883 288 A HA -0.307 4.031 4.320 0.031 0.000 0.217 288 A C 2.288 179.849 177.584 -0.038 0.000 1.186 288 A CA 2.178 54.193 52.037 -0.037 0.000 0.624 288 A CB -0.589 18.377 19.000 -0.058 0.000 0.822 288 A HN 0.650 nan 8.150 nan 0.000 0.444 289 E N -0.137 120.035 120.200 -0.047 0.000 2.058 289 E HA -0.169 4.200 4.350 0.031 0.000 0.194 289 E C 2.101 178.683 176.600 -0.029 0.000 0.997 289 E CA 1.227 57.598 56.400 -0.048 0.000 0.801 289 E CB -0.305 29.358 29.700 -0.062 0.000 0.746 289 E HN 0.528 nan 8.360 nan 0.000 0.450 290 A N 0.724 123.534 122.820 -0.018 0.000 2.024 290 A HA -0.058 4.280 4.320 0.031 0.000 0.220 290 A C 2.188 179.773 177.584 0.002 0.000 1.164 290 A CA 1.625 53.661 52.037 -0.003 0.000 0.643 290 A CB -0.470 18.538 19.000 0.013 0.000 0.806 290 A HN 0.392 nan 8.150 nan 0.000 0.451 291 A N -1.871 120.947 122.820 -0.003 0.000 2.251 291 A HA 0.435 4.773 4.320 0.031 0.000 0.209 291 A C 1.656 179.228 177.584 -0.021 0.000 1.187 291 A CA 1.057 53.086 52.037 -0.012 0.000 0.823 291 A CB -0.837 18.150 19.000 -0.022 0.000 0.846 291 A HN 1.861 nan 8.150 nan 0.000 0.486 292 G N -0.996 107.791 108.800 -0.022 0.000 2.160 292 G HA2 -0.198 3.780 3.960 0.031 0.000 0.244 292 G HA3 -0.198 3.780 3.960 0.031 0.000 0.244 292 G C -0.100 174.781 174.900 -0.030 0.000 1.022 292 G CA 0.505 45.591 45.100 -0.023 0.000 0.741 292 G HN 0.474 nan 8.290 nan 0.000 0.508 293 L N -1.151 120.049 121.223 -0.038 0.000 2.319 293 L HA 0.702 5.060 4.340 0.031 0.000 0.267 293 L C 0.531 177.366 176.870 -0.058 0.000 1.011 293 L CA -1.196 53.615 54.840 -0.048 0.000 0.818 293 L CB 1.835 43.861 42.059 -0.054 0.000 1.316 293 L HN 0.015 nan 8.230 nan 0.000 0.432 294 K N 1.115 121.476 120.400 -0.064 0.000 2.168 294 K HA 0.629 4.967 4.320 0.031 0.000 0.239 294 K C -1.096 175.451 176.600 -0.088 0.000 0.999 294 K CA -0.838 55.405 56.287 -0.073 0.000 0.900 294 K CB 1.817 34.282 32.500 -0.060 0.000 1.111 294 K HN 0.244 nan 8.250 nan 0.000 0.452 295 I N 1.006 121.518 120.570 -0.096 0.000 2.493 295 I HA 0.233 4.422 4.170 0.031 0.000 0.298 295 I C -0.449 175.602 176.117 -0.109 0.000 0.998 295 I CA -0.750 60.487 61.300 -0.105 0.000 1.137 295 I CB 1.415 39.349 38.000 -0.111 0.000 1.310 295 I HN 0.655 nan 8.210 nan 0.000 0.445 296 C N 7.531 126.765 119.300 -0.110 0.000 2.408 296 C HA 0.596 5.074 4.460 0.031 0.000 0.321 296 C C 0.069 174.981 174.990 -0.128 0.000 1.245 296 C CA -0.625 58.326 59.018 -0.112 0.000 1.523 296 C CB 0.113 27.817 27.740 -0.061 0.000 2.178 296 C HN 0.629 nan 8.230 nan 0.000 0.488 297 I N 6.605 127.071 120.570 -0.172 0.000 2.452 297 I HA 0.181 4.369 4.170 0.031 0.000 0.287 297 I C 0.727 176.730 176.117 -0.190 0.000 1.079 297 I CA 0.314 61.515 61.300 -0.166 0.000 1.387 297 I CB 0.178 38.075 38.000 -0.173 0.000 1.404 297 I HN 0.670 nan 8.210 nan 0.000 0.522 298 H N 6.362 125.291 119.070 -0.235 0.000 2.562 298 H HA 0.299 4.873 4.556 0.030 0.000 0.314 298 H C -0.430 174.732 175.328 -0.276 0.000 1.079 298 H CA -0.050 55.842 56.048 -0.261 0.000 1.349 298 H CB 1.596 31.215 29.762 -0.237 0.000 1.432 298 H HN 0.617 nan 8.280 nan 0.000 0.479 299 S N 2.549 117.794 115.700 -0.758 0.000 2.590 299 S HA 0.591 5.080 4.470 0.031 0.000 0.282 299 S C -0.615 173.570 174.600 -0.691 0.000 1.136 299 S CA -0.042 57.819 58.200 -0.564 0.000 1.030 299 S CB 0.711 63.637 63.200 -0.457 0.000 1.195 299 S HN 0.871 nan 8.310 nan 0.000 0.506 300 S N -0.375 114.988 115.700 -0.562 0.000 2.656 300 S HA 0.579 5.068 4.470 0.031 0.000 0.273 300 S C -1.447 172.734 174.600 -0.699 0.000 1.168 300 S CA -0.743 57.046 58.200 -0.684 0.000 0.817 300 S CB 0.222 63.170 63.200 -0.421 0.000 1.146 300 S HN 0.401 nan 8.310 nan 0.000 0.475 301 F N 2.722 122.306 119.950 -0.609 0.000 2.679 301 F HA 0.397 4.942 4.527 0.030 0.000 0.351 301 F C 1.483 176.750 175.800 -0.888 0.000 1.279 301 F CA -0.120 57.133 58.000 -1.246 0.000 1.227 301 F CB -1.087 36.820 39.000 -1.822 0.000 1.623 301 F HN 0.857 nan 8.300 nan 0.000 0.666 302 T N -3.141 111.243 114.554 -0.284 0.000 2.573 302 T HA 0.722 5.091 4.350 0.031 0.000 0.259 302 T C 0.318 175.072 174.700 0.091 0.000 0.886 302 T CA -0.256 61.798 62.100 -0.077 0.000 1.110 302 T CB 1.623 70.432 68.868 -0.100 0.000 1.421 302 T HN 0.237 nan 8.240 nan 0.000 0.523 303 T N -2.755 111.832 114.554 0.055 0.000 2.819 303 T HA 0.597 4.966 4.350 0.031 0.000 0.271 303 T C 1.702 176.432 174.700 0.050 0.000 0.986 303 T CA -0.004 62.147 62.100 0.085 0.000 0.989 303 T CB 0.745 69.625 68.868 0.020 0.000 1.396 303 T HN 0.891 nan 8.240 nan 0.000 0.597 304 G N -0.258 108.545 108.800 0.004 0.000 2.470 304 G HA2 -0.015 3.963 3.960 0.031 0.000 0.220 304 G HA3 -0.015 3.963 3.960 0.031 0.000 0.220 304 G C 1.430 176.178 174.900 -0.253 0.000 1.121 304 G CA 0.557 45.576 45.100 -0.135 0.000 0.766 304 G HN 0.722 nan 8.290 nan 0.000 0.553 305 I N 0.786 121.149 120.570 -0.345 0.000 2.127 305 I HA -0.192 3.997 4.170 0.031 0.000 0.241 305 I C 2.945 178.981 176.117 -0.136 0.000 1.075 305 I CA 1.570 62.574 61.300 -0.494 0.000 1.334 305 I CB -0.534 37.230 38.000 -0.393 0.000 1.040 305 I HN 0.085 nan 8.210 nan 0.000 0.405 306 T N -0.028 114.488 114.554 -0.063 0.000 2.821 306 T HA -0.144 4.224 4.350 0.031 0.000 0.267 306 T C 1.869 176.590 174.700 0.034 0.000 1.046 306 T CA 1.862 63.962 62.100 -0.001 0.000 1.139 306 T CB -0.312 68.536 68.868 -0.033 0.000 0.871 306 T HN 0.386 nan 8.240 nan 0.000 0.454 307 T N 1.281 115.850 114.554 0.025 0.000 2.684 307 T HA -0.152 4.216 4.350 0.031 0.000 0.267 307 T C 2.299 177.079 174.700 0.134 0.000 1.036 307 T CA 1.309 63.443 62.100 0.056 0.000 1.148 307 T CB -0.758 68.110 68.868 0.001 0.000 0.863 307 T HN 0.454 nan 8.240 nan 0.000 0.436 308 C N 1.527 120.934 119.300 0.178 0.000 2.429 308 C HA 0.111 4.589 4.460 0.031 0.000 0.277 308 C C 3.244 178.498 174.990 0.440 0.000 1.262 308 C CA 0.263 59.519 59.018 0.398 0.000 1.733 308 C CB -1.470 26.591 27.740 0.535 0.000 2.010 308 C HN 0.666 nan 8.230 nan 0.000 0.483 309 A N 0.771 123.783 122.820 0.320 0.000 1.877 309 A HA -0.210 4.129 4.320 0.031 0.000 0.216 309 A C 1.989 179.686 177.584 0.189 0.000 1.186 309 A CA 1.719 53.917 52.037 0.268 0.000 0.620 309 A CB -0.616 18.494 19.000 0.182 0.000 0.822 309 A HN 0.712 nan 8.150 nan 0.000 0.443 310 E N -1.395 118.882 120.200 0.128 0.000 2.204 310 E HA -0.192 4.176 4.350 0.031 0.000 0.194 310 E C 1.934 178.576 176.600 0.070 0.000 0.989 310 E CA 0.851 57.289 56.400 0.064 0.000 0.824 310 E CB -0.288 29.431 29.700 0.031 0.000 0.756 310 E HN 0.815 nan 8.360 nan 0.000 0.477 311 H N 0.636 119.712 119.070 0.010 0.000 2.326 311 H HA -0.099 4.476 4.556 0.030 0.000 0.301 311 H C 1.907 177.111 175.328 -0.206 0.000 1.081 311 H CA 1.364 57.329 56.048 -0.138 0.000 1.334 311 H CB 0.190 29.741 29.762 -0.353 0.000 1.385 311 H HN 0.282 nan 8.280 nan 0.000 0.504 312 H N 0.265 119.363 119.070 0.047 0.000 2.423 312 H HA -0.079 4.495 4.556 0.031 0.000 0.297 312 H C 2.665 177.955 175.328 -0.062 0.000 1.075 312 H CA 1.181 57.244 56.048 0.026 0.000 1.342 312 H CB 0.174 30.040 29.762 0.175 0.000 1.395 312 H HN 0.392 nan 8.280 nan 0.000 0.530 313 I N 0.226 120.819 120.570 0.038 0.000 2.179 313 I HA -0.182 4.006 4.170 0.031 0.000 0.242 313 I C 2.843 178.894 176.117 -0.110 0.000 1.088 313 I CA 1.217 62.487 61.300 -0.049 0.000 1.357 313 I CB -0.477 37.488 38.000 -0.058 0.000 1.051 313 I HN 0.220 nan 8.210 nan 0.000 0.409 314 G N 1.029 109.730 108.800 -0.165 0.000 2.446 314 G HA2 -0.210 3.768 3.960 0.031 0.000 0.217 314 G HA3 -0.210 3.768 3.960 0.031 0.000 0.217 314 G C 1.703 176.463 174.900 -0.233 0.000 1.168 314 G CA 0.597 45.561 45.100 -0.226 0.000 0.771 314 G HN 0.275 nan 8.290 nan 0.000 0.551 315 L N 0.621 121.658 121.223 -0.310 0.000 2.083 315 L HA -0.043 4.315 4.340 0.031 0.000 0.209 315 L C 3.240 180.073 176.870 -0.062 0.000 1.083 315 L CA 1.054 55.721 54.840 -0.287 0.000 0.752 315 L CB -0.293 41.444 42.059 -0.536 0.000 0.899 315 L HN 0.307 nan 8.230 nan 0.000 0.433 316 A N -0.549 122.266 122.820 -0.007 0.000 2.206 316 A HA 0.140 4.479 4.320 0.031 0.000 0.211 316 A C 1.111 178.720 177.584 0.041 0.000 1.158 316 A CA 0.222 52.321 52.037 0.103 0.000 0.761 316 A CB -0.399 18.628 19.000 0.046 0.000 0.801 316 A HN 0.277 nan 8.150 nan 0.000 0.473 317 I N 1.352 121.869 120.570 -0.089 0.000 2.315 317 I HA 0.167 4.355 4.170 0.031 0.000 0.291 317 I C -1.234 174.661 176.117 -0.369 0.000 1.006 317 I CA -2.026 59.145 61.300 -0.216 0.000 1.265 317 I CB 1.885 39.783 38.000 -0.170 0.000 1.387 317 I HN 0.090 nan 8.210 nan 0.000 0.475 318 P HA -0.126 nan 4.420 nan 0.000 0.215 318 P C 0.103 177.243 177.300 -0.267 0.000 1.157 318 P CA 1.235 63.944 63.100 -0.652 0.000 0.859 318 P CB -0.076 31.217 31.700 -0.678 0.000 0.786 319 N N 1.088 119.663 118.700 -0.209 0.000 3.298 319 N HA 0.182 4.940 4.740 0.031 0.000 0.292 319 N C -0.514 174.926 175.510 -0.117 0.000 1.271 319 N CA -0.262 52.710 53.050 -0.129 0.000 1.184 319 N CB -0.317 38.106 38.487 -0.107 0.000 1.452 319 N HN 0.114 nan 8.380 nan 0.000 0.534 320 L N 0.375 121.532 121.223 -0.111 0.000 2.334 320 L HA 0.449 4.807 4.340 0.031 0.000 0.273 320 L C 0.017 176.841 176.870 -0.077 0.000 1.013 320 L CA -0.658 54.117 54.840 -0.108 0.000 0.816 320 L CB 1.634 43.614 42.059 -0.133 0.000 1.278 320 L HN 0.216 nan 8.230 nan 0.000 0.431 321 D N 0.268 120.618 120.400 -0.083 0.000 2.398 321 D HA 0.127 4.785 4.640 0.031 0.000 0.247 321 D C -0.216 176.032 176.300 -0.086 0.000 1.227 321 D CA 0.267 54.236 54.000 -0.052 0.000 0.980 321 D CB 0.861 41.640 40.800 -0.035 0.000 1.106 321 D HN 0.655 nan 8.370 nan 0.000 0.493 322 D N -0.121 120.234 120.400 -0.075 0.000 2.571 322 D HA 0.195 4.853 4.640 0.031 0.000 0.239 322 D C 0.320 176.461 176.300 -0.265 0.000 1.267 322 D CA -0.457 53.445 54.000 -0.163 0.000 0.823 322 D CB 0.122 40.887 40.800 -0.058 0.000 1.056 322 D HN 0.331 nan 8.370 nan 0.000 0.494 323 G N 0.427 109.120 108.800 -0.177 0.000 4.803 323 G HA2 0.072 4.051 3.960 0.031 0.000 0.266 323 G HA3 0.072 4.051 3.960 0.031 0.000 0.266 323 G C -0.081 174.691 174.900 -0.212 0.000 1.111 323 G CA -0.606 44.421 45.100 -0.122 0.000 0.874 323 G HN -0.028 nan 8.290 nan 0.000 0.555 324 N N 0.961 119.440 118.700 -0.368 0.000 2.416 324 N HA 0.038 4.797 4.740 0.031 0.000 0.246 324 N C 0.202 175.292 175.510 -0.700 0.000 1.260 324 N CA 0.436 53.209 53.050 -0.462 0.000 0.897 324 N CB 0.940 39.126 38.487 -0.501 0.000 1.110 324 N HN 0.388 nan 8.380 nan 0.000 0.439 325 Q N 0.774 120.033 119.800 -0.902 0.000 2.340 325 Q HA 0.469 4.827 4.340 0.031 0.000 0.249 325 Q C -0.120 175.547 176.000 -0.555 0.000 0.957 325 Q CA 0.178 55.110 55.803 -1.451 0.000 0.882 325 Q CB 1.640 29.730 28.738 -1.081 0.000 1.235 325 Q HN 0.559 nan 8.270 nan 0.000 0.439 329 Q N 2.763 121.755 119.800 -1.345 0.000 2.508 329 Q HA -0.024 4.334 4.340 0.031 0.000 0.214 329 Q C 1.503 177.202 176.000 -0.501 0.000 0.979 329 Q CA 1.324 56.375 55.803 -1.254 0.000 0.911 329 Q CB -0.843 27.275 28.738 -1.034 0.000 0.969 329 Q HN 0.589 nan 8.270 nan 0.000 0.504 330 L N 0.379 121.442 121.223 -0.267 0.000 2.446 330 L HA 0.130 4.488 4.340 0.031 0.000 0.219 330 L C 0.631 177.368 176.870 -0.221 0.000 1.116 330 L CA -0.144 54.605 54.840 -0.152 0.000 0.844 330 L CB 0.279 42.331 42.059 -0.012 0.000 0.970 330 L HN -0.066 nan 8.230 nan 0.000 0.457 331 V N 0.295 120.111 119.914 -0.163 0.000 2.686 331 V HA -0.042 4.097 4.120 0.031 0.000 0.295 331 V C 1.185 177.226 176.094 -0.089 0.000 1.055 331 V CA -0.075 62.148 62.300 -0.127 0.000 1.050 331 V CB 1.494 33.328 31.823 0.018 0.000 0.984 331 V HN 0.235 nan 8.190 nan 0.000 0.482 332 Q N 3.185 122.933 119.800 -0.085 0.000 2.050 332 Q HA -0.111 4.247 4.340 0.031 0.000 0.202 332 Q C 0.525 176.523 176.000 -0.003 0.000 0.980 332 Q CA 1.869 57.643 55.803 -0.049 0.000 0.840 332 Q CB 0.157 28.866 28.738 -0.047 0.000 0.898 332 Q HN 0.824 nan 8.270 nan 0.000 0.424 333 E N 1.091 121.301 120.200 0.017 0.000 2.675 333 E HA 0.140 4.508 4.350 0.031 0.000 0.236 333 E C -1.560 175.083 176.600 0.072 0.000 1.059 333 E CA -0.398 56.031 56.400 0.048 0.000 0.775 333 E CB 0.828 30.546 29.700 0.030 0.000 1.356 333 E HN 0.220 nan 8.360 nan 0.000 0.403 334 D N 1.873 122.356 120.400 0.138 0.000 2.443 334 D HA -0.036 4.622 4.640 0.031 0.000 0.239 334 D C 1.314 177.654 176.300 0.067 0.000 1.136 334 D CA 0.026 54.120 54.000 0.157 0.000 0.879 334 D CB 0.857 41.868 40.800 0.352 0.000 1.195 334 D HN 0.522 nan 8.370 nan 0.000 0.443 335 I N 0.271 120.855 120.570 0.023 0.000 3.444 335 I HA 0.071 4.259 4.170 0.031 0.000 0.287 335 I C -0.034 176.048 176.117 -0.059 0.000 1.302 335 I CA -0.158 61.133 61.300 -0.016 0.000 1.368 335 I CB -0.122 37.862 38.000 -0.026 0.000 1.048 335 I HN -0.020 nan 8.210 nan 0.000 0.487 336 V N 2.938 122.791 119.914 -0.102 0.000 2.368 336 V HA 0.096 4.235 4.120 0.031 0.000 0.266 336 V C 1.534 177.563 176.094 -0.109 0.000 1.045 336 V CA 0.458 62.667 62.300 -0.151 0.000 0.899 336 V CB 1.043 32.702 31.823 -0.273 0.000 1.006 336 V HN 0.528 nan 8.190 nan 0.000 0.470 337 S N 3.024 118.690 115.700 -0.057 0.000 2.436 337 S HA 0.043 4.532 4.470 0.031 0.000 0.228 337 S C 0.733 175.286 174.600 -0.079 0.000 1.014 337 S CA 0.401 58.572 58.200 -0.048 0.000 0.950 337 S CB 0.027 63.217 63.200 -0.017 0.000 0.784 337 S HN 0.997 nan 8.310 nan 0.000 0.504 338 S N 0.373 116.017 115.700 -0.093 0.000 2.537 338 S HA 0.658 5.146 4.470 0.031 0.000 0.271 338 S C -3.402 171.086 174.600 -0.187 0.000 1.148 338 S CA -1.345 56.769 58.200 -0.144 0.000 0.868 338 S CB 1.884 65.024 63.200 -0.100 0.000 1.115 338 S HN 0.138 nan 8.310 nan 0.000 0.461 339 P HA 0.328 nan 4.420 nan 0.000 0.302 339 P C -1.035 176.022 177.300 -0.406 0.000 1.307 339 P CA -0.273 62.577 63.100 -0.416 0.000 0.754 339 P CB 0.387 31.680 31.700 -0.677 0.000 1.298 340 D N -0.081 120.137 120.400 -0.303 0.000 2.358 340 D HA 0.069 4.727 4.640 0.031 0.000 0.258 340 D C 0.701 176.840 176.300 -0.268 0.000 1.223 340 D CA 0.102 53.964 54.000 -0.230 0.000 0.886 340 D CB -0.241 40.508 40.800 -0.085 0.000 1.120 340 D HN 0.172 nan 8.370 nan 0.000 0.482 341 L N 2.915 123.838 121.223 -0.500 0.000 2.629 341 L HA 0.116 4.474 4.340 0.031 0.000 0.230 341 L C 0.733 177.586 176.870 -0.030 0.000 1.151 341 L CA 0.034 54.556 54.840 -0.530 0.000 0.924 341 L CB -0.162 41.019 42.059 -1.463 0.000 1.137 341 L HN 0.257 nan 8.230 nan 0.000 0.457 342 T N 1.778 116.455 114.554 0.205 0.000 2.737 342 T HA 0.239 4.607 4.350 0.031 0.000 0.296 342 T C -2.189 172.649 174.700 0.230 0.000 0.922 342 T CA -0.985 61.354 62.100 0.398 0.000 1.079 342 T CB 0.783 69.849 68.868 0.329 0.000 0.892 342 T HN -0.079 nan 8.240 nan 0.000 0.514 343 P HA 0.249 nan 4.420 nan 0.000 0.272 343 P C -0.553 176.849 177.300 0.170 0.000 1.223 343 P CA -0.524 62.683 63.100 0.179 0.000 0.784 343 P CB 0.564 32.354 31.700 0.150 0.000 0.923 344 K N 2.398 122.916 120.400 0.197 0.000 2.425 344 K HA 0.301 4.639 4.320 0.031 0.000 0.259 344 K C -0.434 176.290 176.600 0.206 0.000 0.978 344 K CA -0.612 55.777 56.287 0.170 0.000 0.883 344 K CB 0.705 33.304 32.500 0.166 0.000 1.110 344 K HN 0.318 nan 8.250 nan 0.000 0.436 345 N N 1.906 120.677 118.700 0.118 0.000 2.735 345 N HA -0.190 4.568 4.740 0.031 0.000 0.248 345 N C 0.510 176.006 175.510 -0.023 0.000 1.083 345 N CA 1.385 54.489 53.050 0.090 0.000 0.703 345 N CB -1.196 37.416 38.487 0.207 0.000 1.005 345 N HN 1.153 nan 8.380 nan 0.000 0.550 346 G N -2.245 106.516 108.800 -0.065 0.000 2.160 346 G HA2 -0.293 3.685 3.960 0.031 0.000 0.251 346 G HA3 -0.293 3.685 3.960 0.031 0.000 0.251 346 G C -0.215 174.497 174.900 -0.313 0.000 1.008 346 G CA 0.606 45.581 45.100 -0.209 0.000 0.724 346 G HN 0.461 nan 8.290 nan 0.000 0.514 347 W N -1.226 120.180 121.300 0.177 0.000 2.936 347 W HA 0.753 5.431 4.660 0.030 0.000 0.338 347 W C -0.064 176.585 176.519 0.217 0.000 1.121 347 W CA -1.188 56.269 57.345 0.186 0.000 1.209 347 W CB 1.588 31.102 29.460 0.091 0.000 1.420 347 W HN 0.018 nan 8.180 nan 0.000 0.516 348 L N 3.398 124.946 121.223 0.541 0.000 2.415 348 L HA 0.265 4.623 4.340 0.031 0.000 0.268 348 L C -0.570 176.474 176.870 0.291 0.000 0.984 348 L CA -0.806 54.246 54.840 0.353 0.000 0.853 348 L CB 0.931 43.148 42.059 0.264 0.000 1.215 348 L HN 0.325 nan 8.230 nan 0.000 0.419 349 D N 2.833 123.364 120.400 0.218 0.000 2.472 349 D HA 0.098 4.756 4.640 0.031 0.000 0.237 349 D C 0.538 176.939 176.300 0.168 0.000 1.141 349 D CA 0.188 54.275 54.000 0.145 0.000 0.875 349 D CB 1.363 42.230 40.800 0.112 0.000 1.192 349 D HN 0.558 nan 8.370 nan 0.000 0.450 350 A N 2.955 125.835 122.820 0.099 0.000 2.583 350 A HA -0.033 4.305 4.320 0.031 0.000 0.249 350 A C -0.061 177.705 177.584 0.304 0.000 1.035 350 A CA 0.192 52.293 52.037 0.107 0.000 0.777 350 A CB -0.472 18.481 19.000 -0.079 0.000 0.942 350 A HN 0.285 nan 8.150 nan 0.000 0.516 351 F N 1.887 121.977 119.950 0.234 0.000 2.443 351 F HA 0.314 4.859 4.527 0.030 0.000 0.353 351 F C 1.560 177.531 175.800 0.285 0.000 1.101 351 F CA -0.251 57.818 58.000 0.114 0.000 1.226 351 F CB 0.898 39.895 39.000 -0.005 0.000 1.140 351 F HN 0.657 nan 8.300 nan 0.000 0.557 352 R N 0.561 121.301 120.500 0.399 0.000 2.509 352 R HA 0.128 4.486 4.340 0.031 0.000 0.297 352 R C 0.231 176.646 176.300 0.191 0.000 0.951 352 R CA -0.434 55.853 56.100 0.312 0.000 1.103 352 R CB 0.583 31.009 30.300 0.210 0.000 1.283 352 R HN 0.334 nan 8.270 nan 0.000 0.534 353 K N 1.910 122.407 120.400 0.162 0.000 2.276 353 K HA 0.180 4.518 4.320 0.031 0.000 0.259 353 K C -2.381 174.246 176.600 0.044 0.000 1.001 353 K CA -1.985 54.341 56.287 0.065 0.000 0.927 353 K CB -0.065 32.443 32.500 0.013 0.000 0.969 353 K HN -0.182 nan 8.250 nan 0.000 0.490 354 P HA -0.072 nan 4.420 nan 0.000 0.266 354 P C 0.683 177.922 177.300 -0.102 0.000 1.193 354 P CA 1.001 64.069 63.100 -0.052 0.000 0.770 354 P CB 0.348 32.015 31.700 -0.055 0.000 0.836 355 G N 1.590 110.319 108.800 -0.118 0.000 2.583 355 G HA2 -0.328 3.650 3.960 0.031 0.000 0.292 355 G HA3 -0.328 3.650 3.960 0.031 0.000 0.292 355 G C 0.812 175.561 174.900 -0.251 0.000 1.203 355 G CA 0.274 45.279 45.100 -0.159 0.000 0.987 355 G HN 0.499 nan 8.290 nan 0.000 0.554 356 L N 2.110 123.191 121.223 -0.236 0.000 2.478 356 L HA 0.329 4.688 4.340 0.031 0.000 0.223 356 L C 2.386 179.369 176.870 0.188 0.000 1.140 356 L CA 1.128 55.925 54.840 -0.072 0.000 0.842 356 L CB -0.493 41.661 42.059 0.159 0.000 0.953 356 L HN 2.012 nan 8.230 nan 0.000 0.452 357 G N 0.523 109.294 108.800 -0.049 0.000 2.136 357 G HA2 -0.310 3.669 3.960 0.031 0.000 0.242 357 G HA3 -0.310 3.669 3.960 0.031 0.000 0.242 357 G C 0.053 174.947 174.900 -0.009 0.000 0.989 357 G CA 0.319 45.448 45.100 0.048 0.000 0.682 357 G HN 0.348 nan 8.290 nan 0.000 0.522 358 F N -1.453 118.491 119.950 -0.011 0.000 2.594 358 F HA 0.946 5.491 4.527 0.030 0.000 0.335 358 F C -0.262 175.504 175.800 -0.057 0.000 1.058 358 F CA -2.008 55.947 58.000 -0.074 0.000 0.981 358 F CB 1.317 40.276 39.000 -0.069 0.000 1.289 358 F HN 0.006 nan 8.300 nan 0.000 0.490 359 Q N 2.046 122.002 119.800 0.259 0.000 2.356 359 Q HA 0.538 4.896 4.340 0.031 0.000 0.270 359 Q C -1.104 175.002 176.000 0.177 0.000 1.058 359 Q CA -0.574 55.326 55.803 0.161 0.000 0.802 359 Q CB 2.935 31.699 28.738 0.043 0.000 1.303 359 Q HN 0.800 nan 8.270 nan 0.000 0.444 360 L N 0.724 122.046 121.223 0.164 0.000 2.360 360 L HA 0.683 5.041 4.340 0.031 0.000 0.271 360 L C 0.256 177.151 176.870 0.041 0.000 1.057 360 L CA -1.088 53.802 54.840 0.084 0.000 0.803 360 L CB 1.337 43.452 42.059 0.093 0.000 1.207 360 L HN 0.633 nan 8.230 nan 0.000 0.445 361 A N 1.175 124.006 122.820 0.017 0.000 2.798 361 A HA 0.181 4.519 4.320 0.031 0.000 0.316 361 A C 0.970 178.564 177.584 0.016 0.000 1.506 361 A CA -0.387 51.658 52.037 0.013 0.000 1.162 361 A CB 0.141 19.145 19.000 0.007 0.000 1.138 361 A HN 0.835 nan 8.150 nan 0.000 0.532 362 E N 2.392 122.604 120.200 0.020 0.000 2.187 362 E HA -0.269 4.100 4.350 0.031 0.000 0.199 362 E C 1.452 178.062 176.600 0.016 0.000 1.004 362 E CA 2.288 58.700 56.400 0.020 0.000 0.813 362 E CB 0.007 29.718 29.700 0.019 0.000 0.736 362 E HN 0.812 nan 8.360 nan 0.000 0.468 363 D N 0.039 120.448 120.400 0.014 0.000 2.117 363 D HA -0.195 4.463 4.640 0.031 0.000 0.198 363 D C 2.093 178.402 176.300 0.015 0.000 0.982 363 D CA 0.999 55.007 54.000 0.013 0.000 0.828 363 D CB -0.639 40.168 40.800 0.012 0.000 0.967 363 D HN 0.370 nan 8.370 nan 0.000 0.464 364 L N 0.459 121.690 121.223 0.015 0.000 2.141 364 L HA -0.085 4.274 4.340 0.031 0.000 0.209 364 L C 2.785 179.665 176.870 0.017 0.000 1.094 364 L CA 0.399 55.248 54.840 0.016 0.000 0.763 364 L CB -0.193 41.876 42.059 0.016 0.000 0.908 364 L HN -0.057 nan 8.230 nan 0.000 0.437 365 V N 0.154 120.077 119.914 0.015 0.000 2.323 365 V HA -0.226 3.912 4.120 0.031 0.000 0.244 365 V C 2.791 178.895 176.094 0.018 0.000 1.041 365 V CA 1.723 64.031 62.300 0.014 0.000 1.025 365 V CB -0.788 31.043 31.823 0.013 0.000 0.656 365 V HN 0.451 nan 8.190 nan 0.000 0.451 366 A N -0.407 122.424 122.820 0.018 0.000 1.940 366 A HA -0.275 4.063 4.320 0.031 0.000 0.219 366 A C 2.168 179.767 177.584 0.025 0.000 1.176 366 A CA 2.065 54.114 52.037 0.020 0.000 0.631 366 A CB -0.495 18.515 19.000 0.017 0.000 0.814 366 A HN 0.636 nan 8.150 nan 0.000 0.446 367 E N -0.882 119.331 120.200 0.023 0.000 2.077 367 E HA -0.120 4.249 4.350 0.031 0.000 0.193 367 E C 2.189 178.810 176.600 0.034 0.000 0.989 367 E CA 0.759 57.173 56.400 0.025 0.000 0.800 367 E CB -0.386 29.326 29.700 0.020 0.000 0.746 367 E HN 0.622 nan 8.360 nan 0.000 0.452 368 G N 1.319 110.140 108.800 0.034 0.000 2.442 368 G HA2 -0.293 3.685 3.960 0.031 0.000 0.219 368 G HA3 -0.293 3.685 3.960 0.031 0.000 0.219 368 G C 1.262 176.205 174.900 0.072 0.000 1.141 368 G CA 0.725 45.853 45.100 0.046 0.000 0.763 368 G HN 0.239 nan 8.290 nan 0.000 0.554 369 E N 0.163 120.400 120.200 0.062 0.000 2.150 369 E HA -0.032 4.336 4.350 0.031 0.000 0.193 369 E C 2.743 179.416 176.600 0.122 0.000 0.985 369 E CA 0.510 56.967 56.400 0.094 0.000 0.814 369 E CB -0.243 29.492 29.700 0.057 0.000 0.752 369 E HN 0.411 nan 8.360 nan 0.000 0.466 370 G N 1.462 110.305 108.800 0.073 0.000 2.402 370 G HA2 -0.254 3.724 3.960 0.031 0.000 0.216 370 G HA3 -0.254 3.724 3.960 0.031 0.000 0.216 370 G C 1.565 176.495 174.900 0.048 0.000 1.162 370 G CA 0.293 45.424 45.100 0.051 0.000 0.777 370 G HN 0.093 nan 8.290 nan 0.000 0.539 371 R N -1.039 119.498 120.500 0.062 0.000 2.092 371 R HA -0.063 4.296 4.340 0.031 0.000 0.231 371 R C 2.284 178.624 176.300 0.066 0.000 1.119 371 R CA 1.198 57.328 56.100 0.051 0.000 0.970 371 R CB -0.513 29.820 30.300 0.054 0.000 0.864 371 R HN 0.512 nan 8.270 nan 0.000 0.440 372 Y N 1.492 121.793 120.300 0.001 0.000 2.163 372 Y HA -0.152 4.416 4.550 0.031 0.000 0.288 372 Y C 2.338 178.237 175.900 -0.003 0.000 1.136 372 Y CA 1.191 59.291 58.100 0.000 0.000 1.147 372 Y CB -0.491 37.968 38.460 -0.001 0.000 0.987 372 Y HN 0.014 nan 8.280 nan 0.000 0.509 373 A N 0.763 123.531 122.820 -0.087 0.000 1.940 373 A HA -0.155 4.183 4.320 0.031 0.000 0.219 373 A C 2.426 179.911 177.584 -0.166 0.000 1.176 373 A CA 2.058 53.998 52.037 -0.161 0.000 0.631 373 A CB -1.531 17.459 19.000 -0.016 0.000 0.814 373 A HN 0.649 nan 8.150 nan 0.000 0.446 374 A N 0.199 122.960 122.820 -0.099 0.000 1.933 374 A HA 0.086 4.425 4.320 0.031 0.000 0.218 374 A C 1.897 179.419 177.584 -0.104 0.000 1.175 374 A CA 1.508 53.499 52.037 -0.076 0.000 0.628 374 A CB -1.000 17.978 19.000 -0.036 0.000 0.814 374 A HN 0.897 nan 8.150 nan 0.000 0.444 375 S N 0.000 115.615 115.700 -0.142 0.000 2.498 375 S HA 0.000 4.488 4.470 0.031 0.000 0.327 375 S CA 0.000 58.117 58.200 -0.138 0.000 1.107 375 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 375 S HN 0.000 nan 8.310 nan 0.000 0.517