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 2z6y_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.642 174.600 0.070 0.000 1.055 2 S CA 0.000 58.247 58.200 0.079 0.000 1.107 2 S CB 0.000 63.253 63.200 0.088 0.000 0.593 3 V N 1.066 121.022 119.914 0.071 0.000 2.343 3 V HA 0.067 4.187 4.120 0.001 0.000 0.247 3 V C 0.914 177.005 176.094 -0.004 0.000 1.051 3 V CA 1.697 64.025 62.300 0.047 0.000 1.036 3 V CB -1.046 30.838 31.823 0.101 0.000 0.654 3 V HN 0.571 nan 8.190 nan 0.000 0.451 4 I N 0.819 121.404 120.570 0.024 0.000 2.396 4 I HA 0.275 4.445 4.170 0.001 0.000 0.289 4 I C 0.186 176.301 176.117 -0.004 0.000 1.056 4 I CA 0.252 61.511 61.300 -0.068 0.000 1.365 4 I CB 0.617 38.545 38.000 -0.120 0.000 1.407 4 I HN 0.044 nan 8.210 nan 0.000 0.509 5 K N 7.837 128.197 120.400 -0.066 0.000 2.123 5 K HA 0.476 4.797 4.320 0.001 0.000 0.248 5 K C -1.713 174.891 176.600 0.007 0.000 0.969 5 K CA -1.568 54.743 56.287 0.040 0.000 0.882 5 K CB 0.554 33.059 32.500 0.010 0.000 1.080 5 K HN 0.110 nan 8.250 nan 0.000 0.441 6 P HA -0.107 nan 4.420 nan 0.000 0.219 6 P C -0.810 176.550 177.300 0.101 0.000 1.146 6 P CA 1.298 64.525 63.100 0.212 0.000 0.808 6 P CB 0.359 32.227 31.700 0.280 0.000 0.779 7 D N -0.346 120.099 120.400 0.075 0.000 2.492 7 D HA 0.349 4.990 4.640 0.001 0.000 0.248 7 D C 0.100 176.434 176.300 0.056 0.000 1.101 7 D CA 0.033 54.079 54.000 0.077 0.000 0.840 7 D CB 1.408 42.245 40.800 0.062 0.000 1.209 7 D HN -0.001 nan 8.370 nan 0.000 0.524 8 M N 1.088 120.759 119.600 0.119 0.000 2.658 8 M HA 0.403 4.883 4.480 0.001 0.000 0.295 8 M C -0.310 176.080 176.300 0.150 0.000 1.248 8 M CA -1.050 54.308 55.300 0.096 0.000 0.843 8 M CB 2.869 35.533 32.600 0.107 0.000 1.749 8 M HN -0.135 nan 8.290 nan 0.000 0.464 9 K N 1.590 122.031 120.400 0.068 0.000 2.166 9 K HA 0.720 5.041 4.320 0.001 0.000 0.245 9 K C -0.943 175.714 176.600 0.094 0.000 0.967 9 K CA -0.678 55.640 56.287 0.051 0.000 0.863 9 K CB 1.917 34.410 32.500 -0.013 0.000 1.107 9 K HN 0.505 nan 8.250 nan 0.000 0.436 10 I N 1.160 121.737 120.570 0.011 0.000 2.569 10 I HA 0.405 4.576 4.170 0.001 0.000 0.296 10 I C -0.269 175.755 176.117 -0.155 0.000 1.028 10 I CA -0.727 60.521 61.300 -0.086 0.000 1.082 10 I CB 1.653 39.564 38.000 -0.149 0.000 1.264 10 I HN 0.380 nan 8.210 nan 0.000 0.429 11 K N 5.839 126.094 120.400 -0.241 0.000 2.581 11 K HA 0.680 5.000 4.320 0.001 0.000 0.249 11 K C -1.636 174.850 176.600 -0.190 0.000 0.966 11 K CA -0.558 55.634 56.287 -0.158 0.000 0.811 11 K CB 2.926 35.378 32.500 -0.080 0.000 1.223 11 K HN 0.521 nan 8.250 nan 0.000 0.438 12 L N -0.295 120.875 121.223 -0.088 0.000 2.469 12 L HA 0.706 5.046 4.340 0.001 0.000 0.256 12 L C -1.232 175.697 176.870 0.098 0.000 1.006 12 L CA -0.871 53.995 54.840 0.044 0.000 0.832 12 L CB 2.078 44.245 42.059 0.180 0.000 1.421 12 L HN 0.570 nan 8.230 nan 0.000 0.410 13 R N 2.398 122.988 120.500 0.151 0.000 2.533 13 R HA 0.726 5.066 4.340 0.001 0.000 0.288 13 R C -1.818 174.585 176.300 0.172 0.000 1.039 13 R CA -0.683 55.499 56.100 0.137 0.000 0.909 13 R CB 1.830 32.178 30.300 0.080 0.000 1.195 13 R HN 1.007 nan 8.270 nan 0.000 0.438 14 M N 4.019 123.746 119.600 0.211 0.000 2.243 14 M HA 0.398 4.878 4.480 0.001 0.000 0.324 14 M C -1.369 174.944 176.300 0.021 0.000 1.031 14 M CA -0.325 55.078 55.300 0.171 0.000 0.949 14 M CB 1.720 34.523 32.600 0.338 0.000 1.615 14 M HN 0.621 nan 8.290 nan 0.000 0.430 15 E N 3.183 123.335 120.200 -0.081 0.000 2.199 15 E HA 0.782 5.133 4.350 0.001 0.000 0.269 15 E C -0.496 175.901 176.600 -0.339 0.000 0.899 15 E CA -0.756 55.519 56.400 -0.208 0.000 0.772 15 E CB 2.415 32.048 29.700 -0.112 0.000 1.155 15 E HN 0.941 nan 8.360 nan 0.000 0.408 16 G N 0.691 109.072 108.800 -0.697 0.000 2.554 16 G HA2 0.695 4.656 3.960 0.001 0.000 0.306 16 G HA3 0.695 4.656 3.960 0.001 0.000 0.306 16 G C -1.812 172.788 174.900 -0.500 0.000 1.320 16 G CA -0.184 44.577 45.100 -0.565 0.000 0.800 16 G HN 0.588 nan 8.290 nan 0.000 0.481 17 A N -1.337 121.523 122.820 0.067 0.000 2.594 17 A HA 0.805 5.126 4.320 0.001 0.000 0.295 17 A C -1.642 176.179 177.584 0.395 0.000 1.071 17 A CA -0.530 51.686 52.037 0.300 0.000 0.685 17 A CB 1.992 21.068 19.000 0.126 0.000 1.285 17 A HN 1.609 nan 8.150 nan 0.000 0.405 18 V N 2.250 122.359 119.914 0.325 0.000 2.525 18 V HA 0.401 4.521 4.120 0.001 0.000 0.299 18 V C -0.126 176.076 176.094 0.181 0.000 1.034 18 V CA -0.493 61.887 62.300 0.132 0.000 0.863 18 V CB 1.272 32.869 31.823 -0.376 0.000 0.999 18 V HN 1.030 nan 8.190 nan 0.000 0.423 19 N N 3.791 122.589 118.700 0.165 0.000 2.735 19 N HA -0.200 4.540 4.740 0.001 0.000 0.248 19 N C 1.123 176.626 175.510 -0.012 0.000 1.083 19 N CA 1.915 55.042 53.050 0.127 0.000 0.703 19 N CB -1.078 37.532 38.487 0.206 0.000 1.005 19 N HN 1.568 nan 8.380 nan 0.000 0.550 20 G N -1.816 106.965 108.800 -0.032 0.000 2.179 20 G HA2 -0.324 3.637 3.960 0.001 0.000 0.260 20 G HA3 -0.324 3.637 3.960 0.001 0.000 0.260 20 G C -0.363 174.395 174.900 -0.236 0.000 0.977 20 G CA 0.479 45.486 45.100 -0.155 0.000 0.641 20 G HN 0.658 nan 8.290 nan 0.000 0.533 21 H N 1.419 120.582 119.070 0.155 0.000 2.581 21 H HA 0.362 4.918 4.556 0.001 0.000 0.308 21 H C -2.160 173.329 175.328 0.268 0.000 1.040 21 H CA -1.351 54.806 56.048 0.182 0.000 1.231 21 H CB 1.768 31.641 29.762 0.185 0.000 1.396 21 H HN 0.267 nan 8.280 nan 0.000 0.467 22 P HA 0.106 nan 4.420 nan 0.000 0.272 22 P C -0.590 176.916 177.300 0.343 0.000 1.223 22 P CA 0.024 63.257 63.100 0.222 0.000 0.784 22 P CB 0.845 32.606 31.700 0.101 0.000 0.923 23 F N -1.415 118.623 119.950 0.147 0.000 2.779 23 F HA 0.823 5.350 4.527 0.001 0.000 0.316 23 F C -2.086 173.786 175.800 0.119 0.000 1.164 23 F CA -1.412 56.671 58.000 0.138 0.000 0.924 23 F CB 0.854 39.964 39.000 0.182 0.000 1.348 23 F HN 0.536 nan 8.300 nan 0.000 0.467 24 A N 1.588 124.547 122.820 0.231 0.000 2.517 24 A HA 0.833 5.154 4.320 0.001 0.000 0.297 24 A C -1.799 175.951 177.584 0.276 0.000 1.050 24 A CA -0.640 51.468 52.037 0.120 0.000 0.694 24 A CB 1.318 20.351 19.000 0.055 0.000 1.277 24 A HN 0.856 nan 8.150 nan 0.000 0.400 25 I N 1.053 121.794 120.570 0.285 0.000 2.686 25 I HA 0.448 4.618 4.170 0.001 0.000 0.295 25 I C -0.517 175.714 176.117 0.190 0.000 1.114 25 I CA -0.390 61.077 61.300 0.278 0.000 1.038 25 I CB 2.588 40.844 38.000 0.426 0.000 1.238 25 I HN 0.746 nan 8.210 nan 0.000 0.420 26 E N 2.753 123.012 120.200 0.098 0.000 2.277 26 E HA 0.749 5.099 4.350 0.001 0.000 0.266 26 E C -0.621 175.963 176.600 -0.025 0.000 0.901 26 E CA -0.877 55.553 56.400 0.051 0.000 0.782 26 E CB 2.956 32.681 29.700 0.043 0.000 1.228 26 E HN 0.771 nan 8.360 nan 0.000 0.424 27 G N 0.143 108.914 108.800 -0.049 0.000 2.660 27 G HA2 0.577 4.538 3.960 0.001 0.000 0.294 27 G HA3 0.577 4.538 3.960 0.001 0.000 0.294 27 G C -1.417 173.436 174.900 -0.078 0.000 1.369 27 G CA -0.455 44.586 45.100 -0.099 0.000 0.912 27 G HN 0.278 nan 8.290 nan 0.000 0.479 28 V N 0.188 120.055 119.914 -0.079 0.000 2.623 28 V HA 0.906 5.027 4.120 0.001 0.000 0.304 28 V C 0.490 176.537 176.094 -0.078 0.000 1.054 28 V CA 0.261 62.518 62.300 -0.071 0.000 0.882 28 V CB 1.322 33.115 31.823 -0.050 0.000 1.002 28 V HN 1.344 nan 8.190 nan 0.000 0.424 29 G N 3.611 112.359 108.800 -0.088 0.000 2.749 29 G HA2 0.883 4.843 3.960 0.001 0.000 0.300 29 G HA3 0.883 4.843 3.960 0.001 0.000 0.300 29 G C -1.858 172.990 174.900 -0.087 0.000 1.352 29 G CA -0.587 44.454 45.100 -0.099 0.000 0.789 29 G HN 0.971 nan 8.290 nan 0.000 0.509 30 L N -2.853 118.298 121.223 -0.121 0.000 2.540 30 L HA 1.017 5.358 4.340 0.001 0.000 0.256 30 L C -0.053 176.722 176.870 -0.159 0.000 1.001 30 L CA -0.705 54.089 54.840 -0.077 0.000 0.843 30 L CB 1.482 43.515 42.059 -0.044 0.000 1.436 30 L HN 1.400 nan 8.230 nan 0.000 0.410 31 G N 0.145 108.932 108.800 -0.022 0.000 2.660 31 G HA2 0.638 4.599 3.960 0.001 0.000 0.290 31 G HA3 0.638 4.599 3.960 0.001 0.000 0.290 31 G C -1.831 173.288 174.900 0.364 0.000 1.432 31 G CA -0.969 44.127 45.100 -0.007 0.000 0.807 31 G HN 0.524 nan 8.290 nan 0.000 0.485 32 K N 1.754 122.366 120.400 0.353 0.000 2.530 32 K HA 0.286 4.607 4.320 0.001 0.000 0.230 32 K C -2.022 174.746 176.600 0.280 0.000 1.002 32 K CA -1.648 54.797 56.287 0.264 0.000 1.014 32 K CB 2.832 35.440 32.500 0.181 0.000 1.286 32 K HN 0.084 nan 8.250 nan 0.000 0.480 33 P HA -0.187 nan 4.420 nan 0.000 0.216 33 P C 0.498 177.712 177.300 -0.144 0.000 1.154 33 P CA 1.403 64.329 63.100 -0.291 0.000 0.865 33 P CB 0.103 31.386 31.700 -0.696 0.000 0.789 34 F N -0.880 119.137 119.950 0.110 0.000 2.558 34 F HA 0.006 4.534 4.527 0.001 0.000 0.298 34 F C 1.975 177.853 175.800 0.131 0.000 1.119 34 F CA 0.598 58.665 58.000 0.111 0.000 1.451 34 F CB -0.270 38.781 39.000 0.085 0.000 1.091 34 F HN -0.022 nan 8.300 nan 0.000 0.563 35 E N -0.465 119.910 120.200 0.291 0.000 2.489 35 E HA 0.157 4.507 4.350 0.001 0.000 0.204 35 E C 1.415 178.173 176.600 0.263 0.000 1.006 35 E CA 0.352 56.896 56.400 0.240 0.000 0.936 35 E CB 0.558 30.370 29.700 0.186 0.000 1.002 35 E HN 0.299 nan 8.360 nan 0.000 0.488 36 G N 2.471 111.439 108.800 0.280 0.000 2.221 36 G HA2 -0.301 3.659 3.960 0.001 0.000 0.265 36 G HA3 -0.301 3.659 3.960 0.001 0.000 0.265 36 G C -0.137 174.977 174.900 0.356 0.000 1.041 36 G CA 0.548 45.833 45.100 0.308 0.000 0.807 36 G HN 0.093 nan 8.290 nan 0.000 0.502 37 K N -0.234 120.338 120.400 0.286 0.000 2.375 37 K HA 0.680 5.000 4.320 0.001 0.000 0.249 37 K C 0.069 176.688 176.600 0.032 0.000 0.942 37 K CA -0.728 55.660 56.287 0.169 0.000 0.806 37 K CB 1.884 34.436 32.500 0.087 0.000 1.227 37 K HN 0.578 nan 8.250 nan 0.000 0.430 38 Q N -0.494 119.245 119.800 -0.101 0.000 2.578 38 Q HA 0.562 4.902 4.340 0.001 0.000 0.284 38 Q C -1.608 174.195 176.000 -0.328 0.000 0.960 38 Q CA -1.019 54.593 55.803 -0.319 0.000 0.809 38 Q CB 1.957 30.306 28.738 -0.647 0.000 1.462 38 Q HN 0.616 nan 8.270 nan 0.000 0.392 39 S N 1.167 116.629 115.700 -0.397 0.000 2.579 39 S HA 0.909 5.379 4.470 0.001 0.000 0.272 39 S C -0.556 173.891 174.600 -0.256 0.000 1.141 39 S CA -0.773 57.118 58.200 -0.514 0.000 0.843 39 S CB 1.775 64.348 63.200 -1.045 0.000 1.122 39 S HN 0.964 nan 8.310 nan 0.000 0.468 40 M N -0.034 119.485 119.600 -0.135 0.000 2.682 40 M HA 0.660 5.141 4.480 0.001 0.000 0.272 40 M C -2.478 173.803 176.300 -0.033 0.000 1.232 40 M CA -0.672 54.580 55.300 -0.080 0.000 0.849 40 M CB 1.995 34.550 32.600 -0.075 0.000 1.695 40 M HN 0.403 nan 8.290 nan 0.000 0.481 41 D N 2.710 123.080 120.400 -0.049 0.000 2.391 41 D HA 0.693 5.333 4.640 0.001 0.000 0.245 41 D C -1.247 175.009 176.300 -0.072 0.000 1.069 41 D CA -0.132 53.845 54.000 -0.039 0.000 0.831 41 D CB 2.408 43.191 40.800 -0.030 0.000 1.204 41 D HN 0.556 nan 8.370 nan 0.000 0.503 42 L N 1.643 122.820 121.223 -0.077 0.000 2.334 42 L HA 0.504 4.844 4.340 0.001 0.000 0.276 42 L C 0.142 176.999 176.870 -0.021 0.000 1.014 42 L CA -0.704 54.073 54.840 -0.106 0.000 0.815 42 L CB 1.852 43.802 42.059 -0.183 0.000 1.268 42 L HN 0.043 nan 8.230 nan 0.000 0.428 43 K N 1.602 122.006 120.400 0.006 0.000 2.443 43 K HA 0.530 4.851 4.320 0.001 0.000 0.252 43 K C -1.310 175.348 176.600 0.098 0.000 0.933 43 K CA -0.665 55.648 56.287 0.043 0.000 0.792 43 K CB 2.109 34.622 32.500 0.021 0.000 1.185 43 K HN 0.304 nan 8.250 nan 0.000 0.425 44 V N 5.709 125.698 119.914 0.126 0.000 2.479 44 V HA 0.067 4.188 4.120 0.001 0.000 0.281 44 V C 0.747 176.913 176.094 0.119 0.000 1.031 44 V CA 0.074 62.471 62.300 0.162 0.000 1.038 44 V CB 1.134 33.049 31.823 0.152 0.000 0.981 44 V HN 0.788 nan 8.190 nan 0.000 0.478 45 K N 2.950 123.429 120.400 0.132 0.000 2.335 45 K HA 0.323 4.644 4.320 0.001 0.000 0.195 45 K C 0.360 177.018 176.600 0.097 0.000 1.058 45 K CA 0.437 56.781 56.287 0.095 0.000 0.988 45 K CB 0.809 33.359 32.500 0.082 0.000 0.880 45 K HN 0.721 nan 8.250 nan 0.000 0.513 46 E N -1.028 119.253 120.200 0.135 0.000 2.356 46 E HA 0.424 4.774 4.350 0.001 0.000 0.275 46 E C -0.337 176.376 176.600 0.189 0.000 0.904 46 E CA -0.333 56.146 56.400 0.131 0.000 0.757 46 E CB 2.118 31.881 29.700 0.106 0.000 1.232 46 E HN 0.154 nan 8.360 nan 0.000 0.442 47 G N 1.286 110.180 108.800 0.157 0.000 2.148 47 G HA2 -0.243 3.718 3.960 0.001 0.000 0.254 47 G HA3 -0.243 3.718 3.960 0.001 0.000 0.254 47 G C 0.405 175.372 174.900 0.112 0.000 0.981 47 G CA 0.021 45.228 45.100 0.178 0.000 0.670 47 G HN 0.716 nan 8.290 nan 0.000 0.528 48 G N 0.031 108.877 108.800 0.077 0.000 2.477 48 G HA2 0.716 4.677 3.960 0.001 0.000 0.304 48 G HA3 0.716 4.677 3.960 0.001 0.000 0.304 48 G C -1.211 173.691 174.900 0.004 0.000 1.175 48 G CA -0.436 44.678 45.100 0.023 0.000 0.907 48 G HN 0.369 nan 8.290 nan 0.000 0.509 49 P HA 0.216 nan 4.420 nan 0.000 0.276 49 P C 0.001 177.230 177.300 -0.118 0.000 1.235 49 P CA -0.352 62.721 63.100 -0.046 0.000 0.772 49 P CB 1.086 32.765 31.700 -0.035 0.000 0.871 50 L N 5.603 126.700 121.223 -0.209 0.000 2.578 50 L HA 0.001 4.342 4.340 0.001 0.000 0.279 50 L C -0.861 175.716 176.870 -0.489 0.000 1.227 50 L CA -0.926 53.615 54.840 -0.498 0.000 0.900 50 L CB -0.141 41.391 42.059 -0.878 0.000 1.144 50 L HN 0.345 nan 8.230 nan 0.000 0.496 51 P HA 0.036 nan 4.420 nan 0.000 0.257 51 P C -0.559 176.642 177.300 -0.164 0.000 1.325 51 P CA 0.278 63.253 63.100 -0.209 0.000 0.850 51 P CB -0.030 31.620 31.700 -0.083 0.000 1.324 52 F N -1.933 117.896 119.950 -0.202 0.000 2.620 52 F HA 0.805 5.332 4.527 0.001 0.000 0.320 52 F C -0.484 175.133 175.800 -0.305 0.000 1.069 52 F CA -2.523 55.316 58.000 -0.268 0.000 0.953 52 F CB 0.325 39.124 39.000 -0.334 0.000 1.322 52 F HN -0.208 nan 8.300 nan 0.000 0.479 53 A N 1.318 124.103 122.820 -0.058 0.000 2.545 53 A HA 0.074 4.395 4.320 0.001 0.000 0.253 53 A C 0.399 177.927 177.584 -0.093 0.000 1.074 53 A CA -0.084 51.852 52.037 -0.168 0.000 0.760 53 A CB -0.874 18.020 19.000 -0.176 0.000 1.005 53 A HN 0.984 nan 8.150 nan 0.000 0.506 54 Y N 1.773 121.800 120.300 -0.455 0.000 2.333 54 Y HA -0.216 4.335 4.550 0.001 0.000 0.290 54 Y C 1.657 177.509 175.900 -0.079 0.000 1.144 54 Y CA 2.362 60.261 58.100 -0.335 0.000 1.228 54 Y CB 0.188 38.271 38.460 -0.628 0.000 0.985 54 Y HN 0.798 nan 8.280 nan 0.000 0.542 55 D N 0.495 120.931 120.400 0.059 0.000 2.228 55 D HA -0.218 4.422 4.640 0.001 0.000 0.203 55 D C 2.038 178.557 176.300 0.365 0.000 0.988 55 D CA 1.792 55.891 54.000 0.166 0.000 0.864 55 D CB -0.497 40.210 40.800 -0.156 0.000 0.928 55 D HN 0.686 nan 8.370 nan 0.000 0.469 56 I N -2.207 118.487 120.570 0.206 0.000 3.083 56 I HA -0.094 4.077 4.170 0.001 0.000 0.273 56 I C 1.641 177.924 176.117 0.278 0.000 1.297 56 I CA 0.794 62.326 61.300 0.387 0.000 1.452 56 I CB -0.185 37.898 38.000 0.138 0.000 1.078 56 I HN -0.097 nan 8.210 nan 0.000 0.484 57 L N 0.781 121.994 121.223 -0.017 0.000 2.515 57 L HA 0.059 4.400 4.340 0.001 0.000 0.223 57 L C 2.718 179.487 176.870 -0.167 0.000 1.079 57 L CA 0.894 55.517 54.840 -0.361 0.000 0.857 57 L CB -0.582 41.048 42.059 -0.715 0.000 1.050 57 L HN 0.353 nan 8.230 nan 0.000 0.476 58 T N -2.876 111.815 114.554 0.229 0.000 2.759 58 T HA -0.220 4.131 4.350 0.001 0.000 0.269 58 T C 1.804 176.665 174.700 0.269 0.000 1.042 58 T CA 1.898 64.239 62.100 0.402 0.000 1.140 58 T CB -0.913 68.274 68.868 0.531 0.000 0.864 58 T HN 0.409 nan 8.240 nan 0.000 0.455 59 T N -0.812 113.834 114.554 0.154 0.000 3.160 59 T HA 0.199 4.550 4.350 0.001 0.000 0.257 59 T C 1.656 176.376 174.700 0.033 0.000 1.147 59 T CA 0.223 62.337 62.100 0.024 0.000 1.064 59 T CB -0.406 68.412 68.868 -0.082 0.000 0.949 59 T HN 0.288 nan 8.240 nan 0.000 0.526 60 V N -0.216 119.734 119.914 0.060 0.000 3.125 60 V HA 0.300 4.420 4.120 0.001 0.000 0.249 60 V C 0.928 177.141 176.094 0.198 0.000 1.113 60 V CA 0.109 62.512 62.300 0.172 0.000 1.106 60 V CB -0.517 31.355 31.823 0.083 0.000 0.768 60 V HN 0.354 nan 8.190 nan 0.000 0.468 66 R N 2.003 122.434 120.500 -0.114 0.000 2.357 66 R HA 0.215 4.556 4.340 0.001 0.000 0.202 66 R C 1.067 177.125 176.300 -0.403 0.000 1.047 66 R CA 0.581 56.351 56.100 -0.550 0.000 1.034 66 R CB -0.429 28.847 30.300 -1.707 0.000 0.875 66 R HN 0.485 nan 8.270 nan 0.000 0.473 67 V N -0.125 119.686 119.914 -0.171 0.000 2.626 67 V HA -0.119 4.002 4.120 0.001 0.000 0.252 67 V C 0.462 176.371 176.094 -0.308 0.000 1.067 67 V CA 1.177 63.358 62.300 -0.199 0.000 1.081 67 V CB -0.381 31.195 31.823 -0.411 0.000 0.686 67 V HN 0.148 nan 8.190 nan 0.000 0.468 68 F N 0.962 120.897 119.950 -0.024 0.000 2.626 68 F HA 0.595 5.122 4.527 0.001 0.000 0.353 68 F C 0.372 176.208 175.800 0.060 0.000 1.230 68 F CA 0.167 58.182 58.000 0.025 0.000 1.298 68 F CB -0.023 39.006 39.000 0.047 0.000 1.670 68 F HN 0.048 nan 8.300 nan 0.000 0.633 69 A N 2.072 125.006 122.820 0.190 0.000 2.465 69 A HA 0.415 4.735 4.320 0.001 0.000 0.292 69 A C -0.783 176.925 177.584 0.208 0.000 1.041 69 A CA -1.032 51.094 52.037 0.149 0.000 0.718 69 A CB 1.010 20.072 19.000 0.103 0.000 1.266 69 A HN 0.359 nan 8.150 nan 0.000 0.403 70 K N 2.473 122.954 120.400 0.135 0.000 2.363 70 K HA 0.296 4.616 4.320 0.001 0.000 0.289 70 K C -1.530 175.111 176.600 0.069 0.000 1.063 70 K CA 0.311 56.699 56.287 0.169 0.000 0.967 70 K CB 0.031 32.624 32.500 0.156 0.000 0.987 70 K HN 0.615 nan 8.250 nan 0.000 0.473 71 Y N 5.526 125.901 120.300 0.126 0.000 2.353 71 Y HA 0.262 4.812 4.550 0.001 0.000 0.340 71 Y C -1.807 174.138 175.900 0.074 0.000 0.972 71 Y CA -2.039 56.112 58.100 0.085 0.000 1.157 71 Y CB 1.230 39.735 38.460 0.075 0.000 1.157 71 Y HN 0.657 nan 8.280 nan 0.000 0.495 72 P HA 0.054 nan 4.420 nan 0.000 0.271 72 P C 0.194 177.559 177.300 0.109 0.000 1.244 72 P CA -0.141 63.021 63.100 0.103 0.000 0.793 72 P CB 0.955 32.699 31.700 0.074 0.000 0.984 73 E N 0.875 121.117 120.200 0.070 0.000 2.097 73 E HA -0.221 4.129 4.350 0.001 0.000 0.196 73 E C 1.257 177.886 176.600 0.048 0.000 1.000 73 E CA 1.664 58.093 56.400 0.049 0.000 0.804 73 E CB -0.888 28.830 29.700 0.029 0.000 0.740 73 E HN 0.508 nan 8.360 nan 0.000 0.454 74 N N 0.961 119.692 118.700 0.051 0.000 2.449 74 N HA -0.049 4.692 4.740 0.001 0.000 0.191 74 N C -0.370 175.168 175.510 0.046 0.000 1.161 74 N CA 0.359 53.436 53.050 0.045 0.000 0.863 74 N CB 0.236 38.752 38.487 0.048 0.000 0.980 74 N HN 0.081 nan 8.380 nan 0.000 0.458 75 I N 1.349 121.955 120.570 0.061 0.000 2.436 75 I HA 0.269 4.440 4.170 0.001 0.000 0.289 75 I C -0.045 176.089 176.117 0.028 0.000 1.010 75 I CA -1.319 60.007 61.300 0.043 0.000 1.098 75 I CB 1.701 39.739 38.000 0.064 0.000 1.266 75 I HN -0.286 nan 8.210 nan 0.000 0.434 76 V N 5.185 125.064 119.914 -0.059 0.000 2.599 76 V HA -0.025 4.095 4.120 0.001 0.000 0.300 76 V C 0.549 176.480 176.094 -0.272 0.000 1.034 76 V CA 0.229 62.460 62.300 -0.115 0.000 1.115 76 V CB 0.482 32.249 31.823 -0.095 0.000 0.934 76 V HN 0.640 nan 8.190 nan 0.000 0.485 77 D N 3.652 123.843 120.400 -0.350 0.000 2.456 77 D HA 0.096 4.737 4.640 0.001 0.000 0.219 77 D C 0.537 176.544 176.300 -0.488 0.000 1.126 77 D CA -0.351 53.241 54.000 -0.680 0.000 0.890 77 D CB 0.576 41.097 40.800 -0.464 0.000 1.025 77 D HN 0.587 nan 8.370 nan 0.000 0.511 78 Y N 3.794 123.638 120.300 -0.760 0.000 2.256 78 Y HA -0.232 4.319 4.550 0.001 0.000 0.288 78 Y C 1.062 176.448 175.900 -0.857 0.000 1.155 78 Y CA 1.722 59.331 58.100 -0.818 0.000 1.203 78 Y CB -0.035 37.765 38.460 -1.099 0.000 0.980 78 Y HN 0.323 nan 8.280 nan 0.000 0.530 79 F N 0.021 119.766 119.950 -0.341 0.000 2.118 79 F HA -0.037 4.491 4.527 0.001 0.000 0.293 79 F C 2.239 177.980 175.800 -0.098 0.000 1.102 79 F CA 1.354 59.132 58.000 -0.370 0.000 1.247 79 F CB -0.786 37.996 39.000 -0.363 0.000 1.017 79 F HN -0.234 nan 8.300 nan 0.000 0.475 80 K N 0.203 120.660 120.400 0.094 0.000 2.209 80 K HA -0.173 4.147 4.320 0.001 0.000 0.204 80 K C 1.969 178.652 176.600 0.137 0.000 1.048 80 K CA 1.135 57.525 56.287 0.172 0.000 0.940 80 K CB -0.342 32.214 32.500 0.093 0.000 0.729 80 K HN 0.415 nan 8.250 nan 0.000 0.451 81 Q N 0.341 120.108 119.800 -0.054 0.000 2.167 81 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 81 Q C 2.176 178.098 176.000 -0.131 0.000 0.970 81 Q CA 1.668 57.406 55.803 -0.108 0.000 0.855 81 Q CB -0.002 28.599 28.738 -0.228 0.000 0.911 81 Q HN 0.363 nan 8.270 nan 0.000 0.438 82 S N -0.324 115.240 115.700 -0.227 0.000 2.447 82 S HA -0.077 4.394 4.470 0.001 0.000 0.233 82 S C 0.545 174.955 174.600 -0.316 0.000 1.006 82 S CA 0.212 58.211 58.200 -0.336 0.000 0.957 82 S CB -0.262 62.663 63.200 -0.459 0.000 0.773 82 S HN 0.092 nan 8.310 nan 0.000 0.507 83 F N 2.730 122.709 119.950 0.049 0.000 2.378 83 F HA 0.376 4.903 4.527 0.001 0.000 0.319 83 F C -0.889 174.933 175.800 0.037 0.000 1.155 83 F CA -2.179 55.870 58.000 0.081 0.000 1.157 83 F CB 0.273 39.355 39.000 0.136 0.000 1.252 83 F HN -0.096 nan 8.300 nan 0.000 0.550 84 P HA -0.085 nan 4.420 nan 0.000 0.229 84 P C 0.622 178.034 177.300 0.186 0.000 1.160 84 P CA 1.114 64.385 63.100 0.285 0.000 0.777 84 P CB 0.221 32.017 31.700 0.160 0.000 0.814 85 E N 0.513 120.732 120.200 0.032 0.000 2.058 85 E HA 0.074 4.424 4.350 0.001 0.000 0.194 85 E C 1.457 177.993 176.600 -0.107 0.000 0.997 85 E CA 1.591 57.974 56.400 -0.028 0.000 0.801 85 E CB -0.867 28.797 29.700 -0.060 0.000 0.746 85 E HN 0.380 nan 8.360 nan 0.000 0.450 86 G N -0.998 107.557 108.800 -0.409 0.000 2.582 86 G HA2 -0.027 3.934 3.960 0.001 0.000 0.222 86 G HA3 -0.027 3.934 3.960 0.001 0.000 0.222 86 G C -1.027 173.686 174.900 -0.311 0.000 1.311 86 G CA -0.479 44.189 45.100 -0.720 0.000 0.915 86 G HN 0.394 nan 8.290 nan 0.000 0.528 87 Y N -1.732 118.402 120.300 -0.276 0.000 2.670 87 Y HA 0.870 5.421 4.550 0.001 0.000 0.334 87 Y C -0.082 175.863 175.900 0.075 0.000 1.185 87 Y CA -0.444 57.626 58.100 -0.050 0.000 1.053 87 Y CB 1.162 39.650 38.460 0.048 0.000 1.298 87 Y HN 1.902 nan 8.280 nan 0.000 0.459 88 S N 1.254 117.022 115.700 0.114 0.000 2.599 88 S HA 0.839 5.310 4.470 0.001 0.000 0.287 88 S C -1.543 173.211 174.600 0.257 0.000 1.105 88 S CA -0.649 57.520 58.200 -0.052 0.000 0.899 88 S CB 2.046 65.203 63.200 -0.072 0.000 1.100 88 S HN 1.425 nan 8.310 nan 0.000 0.482 89 W N 0.134 121.448 121.300 0.022 0.000 3.083 89 W HA 0.779 5.440 4.660 0.001 0.000 0.333 89 W C -1.548 174.900 176.519 -0.118 0.000 1.217 89 W CA -0.807 56.525 57.345 -0.023 0.000 1.170 89 W CB 0.808 30.242 29.460 -0.043 0.000 1.437 89 W HN 0.736 nan 8.180 nan 0.000 0.557 90 E N 1.692 122.062 120.200 0.283 0.000 2.288 90 E HA 0.641 4.992 4.350 0.001 0.000 0.268 90 E C -1.155 175.538 176.600 0.155 0.000 0.885 90 E CA -1.090 55.403 56.400 0.154 0.000 0.767 90 E CB 3.480 33.188 29.700 0.013 0.000 1.220 90 E HN 0.392 nan 8.360 nan 0.000 0.427 91 R N 1.090 121.654 120.500 0.107 0.000 2.604 91 R HA 0.449 4.789 4.340 0.001 0.000 0.270 91 R C -1.766 174.456 176.300 -0.131 0.000 1.052 91 R CA -0.475 55.588 56.100 -0.062 0.000 0.902 91 R CB 2.093 32.306 30.300 -0.145 0.000 1.233 91 R HN 0.497 nan 8.270 nan 0.000 0.455 92 S N 4.239 119.836 115.700 -0.170 0.000 2.519 92 S HA 0.545 5.016 4.470 0.001 0.000 0.309 92 S C -0.781 173.695 174.600 -0.207 0.000 1.100 92 S CA -0.720 57.382 58.200 -0.164 0.000 1.059 92 S CB 0.857 63.992 63.200 -0.107 0.000 1.008 92 S HN 0.559 nan 8.310 nan 0.000 0.478 93 M N 5.092 124.558 119.600 -0.223 0.000 2.043 93 M HA 0.329 4.809 4.480 0.001 0.000 0.322 93 M C -0.214 176.029 176.300 -0.096 0.000 0.962 93 M CA -0.192 54.971 55.300 -0.229 0.000 0.927 93 M CB 1.114 33.489 32.600 -0.374 0.000 1.466 93 M HN 0.637 nan 8.290 nan 0.000 0.412 94 N N 2.825 121.466 118.700 -0.098 0.000 2.462 94 N HA 0.291 5.032 4.740 0.001 0.000 0.242 94 N C -1.569 173.865 175.510 -0.127 0.000 1.010 94 N CA -0.411 52.602 53.050 -0.062 0.000 0.939 94 N CB 0.837 39.299 38.487 -0.042 0.000 1.127 94 N HN 0.443 nan 8.380 nan 0.000 0.509 95 Y N 1.350 121.644 120.300 -0.010 0.000 2.304 95 Y HA 0.041 4.591 4.550 0.001 0.000 0.327 95 Y C 1.813 177.691 175.900 -0.037 0.000 1.209 95 Y CA -0.382 57.685 58.100 -0.054 0.000 1.299 95 Y CB 0.949 39.428 38.460 0.031 0.000 1.249 95 Y HN 0.592 nan 8.280 nan 0.000 0.519 96 E N 0.010 120.251 120.200 0.068 0.000 2.267 96 E HA -0.221 4.130 4.350 0.001 0.000 0.197 96 E C 0.131 176.833 176.600 0.171 0.000 0.998 96 E CA 1.543 58.006 56.400 0.106 0.000 0.830 96 E CB -0.184 29.575 29.700 0.100 0.000 0.751 96 E HN 0.751 nan 8.360 nan 0.000 0.491 97 D N -0.592 119.973 120.400 0.276 0.000 2.427 97 D HA 0.152 4.792 4.640 0.001 0.000 0.224 97 D C 1.205 177.572 176.300 0.112 0.000 1.157 97 D CA 0.225 54.352 54.000 0.211 0.000 0.828 97 D CB 0.493 41.457 40.800 0.274 0.000 0.974 97 D HN 0.326 nan 8.370 nan 0.000 0.498 98 G N -0.527 108.315 108.800 0.069 0.000 2.258 98 G HA2 -0.193 3.767 3.960 0.001 0.000 0.233 98 G HA3 -0.193 3.767 3.960 0.001 0.000 0.233 98 G C 0.749 175.572 174.900 -0.128 0.000 1.006 98 G CA -0.115 44.976 45.100 -0.015 0.000 0.620 98 G HN 0.791 nan 8.290 nan 0.000 0.511 99 G N 0.219 108.882 108.800 -0.228 0.000 2.380 99 G HA2 0.489 4.450 3.960 0.001 0.000 0.242 99 G HA3 0.489 4.450 3.960 0.001 0.000 0.242 99 G C -0.159 174.474 174.900 -0.445 0.000 1.298 99 G CA 0.327 44.929 45.100 -0.830 0.000 0.878 99 G HN 0.890 nan 8.290 nan 0.000 0.542 100 I N 0.723 121.003 120.570 -0.483 0.000 2.569 100 I HA 0.261 4.431 4.170 0.001 0.000 0.290 100 I C -0.673 175.380 176.117 -0.107 0.000 1.088 100 I CA -0.683 60.528 61.300 -0.148 0.000 1.047 100 I CB 2.399 40.324 38.000 -0.125 0.000 1.237 100 I HN 0.333 nan 8.210 nan 0.000 0.421 101 C N 4.319 123.608 119.300 -0.018 0.000 2.408 101 C HA 0.446 4.906 4.460 0.001 0.000 0.321 101 C C 0.012 174.831 174.990 -0.284 0.000 1.245 101 C CA -0.740 58.168 59.018 -0.184 0.000 1.523 101 C CB 0.852 28.506 27.740 -0.143 0.000 2.178 101 C HN 0.723 nan 8.230 nan 0.000 0.488 102 N N 1.077 119.563 118.700 -0.357 0.000 2.362 102 N HA 0.741 5.482 4.740 0.001 0.000 0.298 102 N C -0.740 174.565 175.510 -0.341 0.000 1.048 102 N CA -0.167 52.721 53.050 -0.270 0.000 0.858 102 N CB 1.675 40.049 38.487 -0.188 0.000 1.218 102 N HN 0.867 nan 8.380 nan 0.000 0.488 103 A N 0.944 123.651 122.820 -0.188 0.000 2.539 103 A HA 0.755 5.075 4.320 0.001 0.000 0.296 103 A C -0.630 176.904 177.584 -0.083 0.000 1.073 103 A CA -0.643 51.332 52.037 -0.104 0.000 0.700 103 A CB 1.556 20.595 19.000 0.065 0.000 1.296 103 A HN 0.552 nan 8.150 nan 0.000 0.405 104 T N -0.671 113.713 114.554 -0.283 0.000 2.903 104 T HA 0.750 5.100 4.350 0.001 0.000 0.299 104 T C -1.176 173.019 174.700 -0.841 0.000 1.093 104 T CA -0.797 61.001 62.100 -0.503 0.000 1.002 104 T CB 1.899 70.595 68.868 -0.286 0.000 1.127 104 T HN 0.774 nan 8.240 nan 0.000 0.488 105 N N 0.872 118.861 118.700 -1.184 0.000 2.478 105 N HA 0.353 5.094 4.740 0.001 0.000 0.291 105 N C -2.376 172.702 175.510 -0.720 0.000 1.090 105 N CA -0.405 52.010 53.050 -1.059 0.000 0.911 105 N CB 2.403 39.907 38.487 -1.639 0.000 1.546 105 N HN 0.886 nan 8.380 nan 0.000 0.500 106 D N 3.222 123.392 120.400 -0.383 0.000 2.392 106 D HA 0.426 5.066 4.640 0.001 0.000 0.228 106 D C -0.441 175.775 176.300 -0.141 0.000 1.074 106 D CA -0.260 53.596 54.000 -0.239 0.000 0.838 106 D CB 0.583 41.304 40.800 -0.132 0.000 1.067 106 D HN 0.449 nan 8.370 nan 0.000 0.511 107 I N 3.808 124.267 120.570 -0.185 0.000 2.339 107 I HA 0.324 4.495 4.170 0.001 0.000 0.290 107 I C 0.575 176.804 176.117 0.187 0.000 0.994 107 I CA -0.502 60.821 61.300 0.038 0.000 1.191 107 I CB 1.517 39.450 38.000 -0.112 0.000 1.343 107 I HN 0.372 nan 8.210 nan 0.000 0.458 108 T N 3.648 118.389 114.554 0.312 0.000 2.910 108 T HA 0.769 5.120 4.350 0.001 0.000 0.287 108 T C -0.834 174.122 174.700 0.426 0.000 1.050 108 T CA -0.883 61.407 62.100 0.317 0.000 1.011 108 T CB 2.260 71.229 68.868 0.168 0.000 1.195 108 T HN 0.315 nan 8.240 nan 0.000 0.540 109 L N 0.970 122.390 121.223 0.328 0.000 2.385 109 L HA 0.776 5.117 4.340 0.001 0.000 0.273 109 L C -1.832 175.069 176.870 0.051 0.000 0.990 109 L CA -0.292 54.639 54.840 0.152 0.000 0.821 109 L CB 1.992 44.144 42.059 0.154 0.000 1.279 109 L HN 0.908 nan 8.230 nan 0.000 0.412 110 D N 3.968 124.351 120.400 -0.027 0.000 2.421 110 D HA 0.621 5.262 4.640 0.001 0.000 0.254 110 D C 0.527 176.786 176.300 -0.068 0.000 1.238 110 D CA 0.908 54.893 54.000 -0.025 0.000 0.919 110 D CB 1.203 41.999 40.800 -0.006 0.000 1.152 110 D HN 0.964 nan 8.370 nan 0.000 0.552 111 G N 4.406 113.168 108.800 -0.063 0.000 2.565 111 G HA2 -0.302 3.659 3.960 0.001 0.000 0.295 111 G HA3 -0.302 3.659 3.960 0.001 0.000 0.295 111 G C 0.468 175.287 174.900 -0.134 0.000 1.165 111 G CA 0.500 45.556 45.100 -0.075 0.000 0.977 111 G HN 0.674 nan 8.290 nan 0.000 0.546 112 D N 0.077 120.396 120.400 -0.135 0.000 2.463 112 D HA 0.372 5.013 4.640 0.001 0.000 0.224 112 D C 0.331 176.491 176.300 -0.233 0.000 1.174 112 D CA 0.439 54.327 54.000 -0.186 0.000 0.829 112 D CB -0.265 40.471 40.800 -0.106 0.000 0.993 112 D HN 0.696 nan 8.370 nan 0.000 0.497 113 C N 1.053 120.209 119.300 -0.239 0.000 2.396 113 C HA 0.542 5.003 4.460 0.001 0.000 0.321 113 C C -0.835 174.025 174.990 -0.216 0.000 1.233 113 C CA -0.748 58.156 59.018 -0.189 0.000 1.440 113 C CB -0.545 27.143 27.740 -0.087 0.000 2.110 113 C HN 0.266 nan 8.230 nan 0.000 0.473 114 Y N 4.965 125.258 120.300 -0.011 0.000 2.309 114 Y HA 0.566 5.116 4.550 0.001 0.000 0.327 114 Y C 0.682 176.554 175.900 -0.047 0.000 1.172 114 Y CA -0.127 57.998 58.100 0.042 0.000 1.280 114 Y CB 0.693 39.264 38.460 0.184 0.000 1.234 114 Y HN 0.475 nan 8.280 nan 0.000 0.512 115 I N 4.083 124.789 120.570 0.227 0.000 2.389 115 I HA 0.226 4.396 4.170 0.001 0.000 0.288 115 I C -1.300 174.997 176.117 0.300 0.000 0.999 115 I CA -0.932 60.441 61.300 0.121 0.000 1.129 115 I CB 0.892 38.952 38.000 0.099 0.000 1.288 115 I HN 0.420 nan 8.210 nan 0.000 0.444 116 Y N 4.240 124.608 120.300 0.113 0.000 2.341 116 Y HA 0.424 4.975 4.550 0.001 0.000 0.337 116 Y C 0.205 176.122 175.900 0.027 0.000 1.014 116 Y CA -1.681 56.457 58.100 0.064 0.000 1.111 116 Y CB 1.109 39.630 38.460 0.102 0.000 1.194 116 Y HN 0.481 nan 8.280 nan 0.000 0.462 117 E N 4.416 124.691 120.200 0.125 0.000 2.141 117 E HA 0.518 4.869 4.350 0.001 0.000 0.259 117 E C -1.427 175.150 176.600 -0.037 0.000 0.883 117 E CA -0.257 56.169 56.400 0.042 0.000 0.744 117 E CB 0.635 30.336 29.700 0.002 0.000 1.150 117 E HN 0.675 nan 8.360 nan 0.000 0.420 118 I N 3.344 123.913 120.570 -0.002 0.000 2.493 118 I HA 0.458 4.629 4.170 0.001 0.000 0.298 118 I C -0.190 175.895 176.117 -0.054 0.000 0.998 118 I CA -1.010 60.248 61.300 -0.070 0.000 1.137 118 I CB 1.807 39.818 38.000 0.019 0.000 1.310 118 I HN 0.337 nan 8.210 nan 0.000 0.445 119 R N 5.172 125.616 120.500 -0.093 0.000 2.599 119 R HA 0.589 4.929 4.340 0.001 0.000 0.295 119 R C -2.057 174.256 176.300 0.021 0.000 0.963 119 R CA -0.565 55.502 56.100 -0.055 0.000 0.883 119 R CB 1.253 31.499 30.300 -0.089 0.000 1.171 119 R HN 0.498 nan 8.270 nan 0.000 0.450 120 F N 3.328 123.201 119.950 -0.128 0.000 2.557 120 F HA 0.510 5.037 4.527 0.001 0.000 0.316 120 F C -1.386 174.388 175.800 -0.043 0.000 1.141 120 F CA -0.488 57.473 58.000 -0.065 0.000 0.922 120 F CB 2.015 41.019 39.000 0.007 0.000 1.194 120 F HN 0.513 nan 8.300 nan 0.000 0.443 121 D N 4.700 124.903 120.400 -0.328 0.000 2.602 121 D HA 0.339 4.980 4.640 0.001 0.000 0.245 121 D C -0.677 175.473 176.300 -0.251 0.000 1.325 121 D CA -0.371 53.538 54.000 -0.152 0.000 0.952 121 D CB 2.050 42.789 40.800 -0.103 0.000 1.317 121 D HN 0.762 nan 8.370 nan 0.000 0.577 122 G N 0.411 109.183 108.800 -0.047 0.000 2.452 122 G HA2 0.671 4.631 3.960 0.001 0.000 0.324 122 G HA3 0.671 4.631 3.960 0.001 0.000 0.324 122 G C -0.199 174.770 174.900 0.116 0.000 1.214 122 G CA -0.643 44.499 45.100 0.070 0.000 0.947 122 G HN 0.336 nan 8.290 nan 0.000 0.478 123 V N -0.646 119.263 119.914 -0.008 0.000 3.159 123 V HA 0.708 4.828 4.120 0.001 0.000 0.308 123 V C 0.130 176.116 176.094 -0.181 0.000 1.190 123 V CA -1.144 61.137 62.300 -0.031 0.000 1.037 123 V CB 1.843 33.636 31.823 -0.050 0.000 1.060 123 V HN 0.767 nan 8.190 nan 0.000 0.437 124 N N -0.491 118.160 118.700 -0.082 0.000 2.741 124 N HA -0.180 4.561 4.740 0.001 0.000 0.250 124 N C -0.753 174.670 175.510 -0.144 0.000 1.115 124 N CA 1.175 54.161 53.050 -0.105 0.000 0.724 124 N CB -1.589 36.820 38.487 -0.130 0.000 1.090 124 N HN 0.752 nan 8.380 nan 0.000 0.558 125 F N 1.224 121.176 119.950 0.003 0.000 2.438 125 F HA 0.295 4.823 4.527 0.001 0.000 0.356 125 F C -1.375 174.426 175.800 0.002 0.000 1.099 125 F CA -1.772 56.224 58.000 -0.006 0.000 1.185 125 F CB 0.465 39.439 39.000 -0.043 0.000 1.115 125 F HN -0.147 nan 8.300 nan 0.000 0.526 126 P HA 0.069 nan 4.420 nan 0.000 0.268 126 P C 0.107 177.458 177.300 0.085 0.000 1.204 126 P CA 0.096 63.254 63.100 0.097 0.000 0.768 126 P CB 0.991 32.731 31.700 0.067 0.000 0.842 127 A N 4.024 126.882 122.820 0.064 0.000 1.948 127 A HA -0.234 4.087 4.320 0.001 0.000 0.220 127 A C 1.396 178.991 177.584 0.017 0.000 1.177 127 A CA 2.152 54.217 52.037 0.046 0.000 0.636 127 A CB -1.219 17.805 19.000 0.041 0.000 0.815 127 A HN 0.735 nan 8.150 nan 0.000 0.449 128 N N -0.488 118.218 118.700 0.010 0.000 2.276 128 N HA 0.307 5.047 4.740 0.001 0.000 0.212 128 N C 0.606 176.096 175.510 -0.033 0.000 1.127 128 N CA 0.506 53.549 53.050 -0.011 0.000 0.834 128 N CB -0.314 38.169 38.487 -0.006 0.000 1.014 128 N HN 0.314 nan 8.380 nan 0.000 0.491 129 G N 0.493 109.273 108.800 -0.033 0.000 2.580 129 G HA2 0.297 4.257 3.960 0.001 0.000 0.278 129 G HA3 0.297 4.257 3.960 0.001 0.000 0.278 129 G C -1.593 173.205 174.900 -0.170 0.000 1.212 129 G CA -1.404 43.642 45.100 -0.089 0.000 0.939 129 G HN -0.036 nan 8.290 nan 0.000 0.513 130 P HA -0.072 nan 4.420 nan 0.000 0.218 130 P C 1.916 179.042 177.300 -0.290 0.000 1.149 130 P CA 0.390 63.278 63.100 -0.354 0.000 0.817 130 P CB 0.179 31.509 31.700 -0.617 0.000 0.785 131 V N -1.022 118.712 119.914 -0.300 0.000 2.283 131 V HA -0.187 3.933 4.120 0.001 0.000 0.243 131 V C 2.261 178.226 176.094 -0.213 0.000 1.039 131 V CA 1.650 63.768 62.300 -0.305 0.000 1.016 131 V CB -1.008 30.467 31.823 -0.580 0.000 0.650 131 V HN 0.071 nan 8.190 nan 0.000 0.449 132 M N -0.415 119.097 119.600 -0.147 0.000 2.319 132 M HA -0.061 4.420 4.480 0.001 0.000 0.265 132 M C 1.874 178.135 176.300 -0.066 0.000 1.068 132 M CA 1.330 56.591 55.300 -0.065 0.000 1.118 132 M CB -1.020 31.578 32.600 -0.004 0.000 1.395 132 M HN 0.424 nan 8.290 nan 0.000 0.435 133 Q N 0.403 120.151 119.800 -0.087 0.000 2.280 133 Q HA 0.098 4.439 4.340 0.001 0.000 0.201 133 Q C -0.382 175.562 176.000 -0.092 0.000 0.890 133 Q CA -0.189 55.567 55.803 -0.078 0.000 0.947 133 Q CB 0.230 28.924 28.738 -0.073 0.000 1.081 133 Q HN 0.387 nan 8.270 nan 0.000 0.502 134 K N 0.981 121.310 120.400 -0.118 0.000 3.689 134 K HA -0.225 4.096 4.320 0.001 0.000 0.276 134 K C -0.064 176.468 176.600 -0.112 0.000 0.932 134 K CA 0.435 56.643 56.287 -0.130 0.000 0.758 134 K CB -0.857 31.572 32.500 -0.119 0.000 1.500 134 K HN 0.282 nan 8.250 nan 0.000 0.448 135 R N 0.404 120.825 120.500 -0.131 0.000 2.586 135 R HA 0.019 4.360 4.340 0.001 0.000 0.336 135 R C 0.514 176.742 176.300 -0.121 0.000 1.060 135 R CA 0.274 56.306 56.100 -0.113 0.000 1.079 135 R CB 0.659 30.889 30.300 -0.116 0.000 1.317 135 R HN 0.451 nan 8.270 nan 0.000 0.568 136 T N -3.417 111.057 114.554 -0.134 0.000 2.922 136 T HA 0.327 4.678 4.350 0.001 0.000 0.285 136 T C 1.095 175.731 174.700 -0.106 0.000 1.005 136 T CA -0.735 61.283 62.100 -0.136 0.000 1.061 136 T CB 2.125 70.885 68.868 -0.180 0.000 1.007 136 T HN -0.202 nan 8.240 nan 0.000 0.502 137 V N 1.261 121.118 119.914 -0.095 0.000 2.854 137 V HA 0.368 4.489 4.120 0.001 0.000 0.236 137 V C 0.543 176.623 176.094 -0.023 0.000 1.157 137 V CA 0.968 63.240 62.300 -0.045 0.000 1.187 137 V CB -0.398 31.404 31.823 -0.035 0.000 0.949 137 V HN 1.168 nan 8.190 nan 0.000 0.488 138 K N -1.752 118.625 120.400 -0.039 0.000 2.711 138 K HA 0.234 4.555 4.320 0.001 0.000 0.294 138 K C -2.191 174.428 176.600 0.032 0.000 1.037 138 K CA -0.857 55.448 56.287 0.030 0.000 0.858 138 K CB 0.708 33.283 32.500 0.125 0.000 1.521 138 K HN 0.009 nan 8.250 nan 0.000 0.386 139 W N 1.727 123.124 121.300 0.161 0.000 2.376 139 W HA 0.291 4.951 4.660 0.001 0.000 0.322 139 W C 0.423 177.042 176.519 0.167 0.000 1.160 139 W CA -0.272 57.168 57.345 0.158 0.000 1.218 139 W CB 1.082 30.632 29.460 0.149 0.000 1.205 139 W HN 0.342 nan 8.180 nan 0.000 0.559 140 E N 2.612 123.063 120.200 0.419 0.000 2.369 140 E HA 0.219 4.569 4.350 0.001 0.000 0.255 140 E C -1.975 174.755 176.600 0.217 0.000 1.172 140 E CA -1.523 55.042 56.400 0.275 0.000 0.932 140 E CB -0.216 29.615 29.700 0.218 0.000 1.040 140 E HN 0.033 nan 8.360 nan 0.000 0.454 141 P HA 0.057 nan 4.420 nan 0.000 0.273 141 P C -0.650 176.662 177.300 0.020 0.000 1.250 141 P CA 0.083 63.184 63.100 0.001 0.000 0.793 141 P CB 0.685 32.256 31.700 -0.216 0.000 1.011 142 S N -1.363 114.354 115.700 0.028 0.000 2.643 142 S HA 0.679 5.150 4.470 0.001 0.000 0.270 142 S C -1.303 173.326 174.600 0.049 0.000 1.166 142 S CA -0.651 57.553 58.200 0.006 0.000 0.815 142 S CB 1.159 64.319 63.200 -0.066 0.000 1.139 142 S HN 0.234 nan 8.310 nan 0.000 0.472 143 T N 1.334 115.913 114.554 0.042 0.000 2.840 143 T HA 0.510 4.860 4.350 0.001 0.000 0.287 143 T C -0.976 173.779 174.700 0.091 0.000 0.991 143 T CA -0.465 61.686 62.100 0.085 0.000 0.964 143 T CB 1.322 70.240 68.868 0.083 0.000 0.954 143 T HN 0.721 nan 8.240 nan 0.000 0.438 144 E N 2.447 122.717 120.200 0.117 0.000 2.249 144 E HA 0.396 4.746 4.350 0.001 0.000 0.280 144 E C -0.871 175.717 176.600 -0.020 0.000 1.016 144 E CA -0.853 55.586 56.400 0.064 0.000 0.830 144 E CB 0.587 30.373 29.700 0.143 0.000 1.081 144 E HN 0.135 nan 8.360 nan 0.000 0.395 145 K N 3.642 123.999 120.400 -0.072 0.000 2.293 145 K HA 0.347 4.668 4.320 0.001 0.000 0.267 145 K C -1.188 175.172 176.600 -0.400 0.000 1.010 145 K CA -0.410 55.697 56.287 -0.299 0.000 0.875 145 K CB 0.972 33.410 32.500 -0.103 0.000 1.106 145 K HN 0.352 nan 8.250 nan 0.000 0.450 146 L N 4.664 125.425 121.223 -0.769 0.000 2.325 146 L HA 0.605 4.945 4.340 0.001 0.000 0.278 146 L C -0.803 175.696 176.870 -0.620 0.000 1.023 146 L CA -0.788 53.666 54.840 -0.643 0.000 0.811 146 L CB 0.702 42.306 42.059 -0.759 0.000 1.249 146 L HN 0.575 nan 8.230 nan 0.000 0.431 147 Y N -0.080 119.971 120.300 -0.415 0.000 2.592 147 Y HA 0.733 5.284 4.550 0.001 0.000 0.334 147 Y C -1.099 174.734 175.900 -0.112 0.000 1.136 147 Y CA -1.627 56.349 58.100 -0.208 0.000 1.042 147 Y CB 0.623 39.072 38.460 -0.019 0.000 1.325 147 Y HN 0.178 nan 8.280 nan 0.000 0.457 148 V N 3.068 122.986 119.914 0.006 0.000 2.649 148 V HA 0.616 4.736 4.120 0.001 0.000 0.292 148 V C -0.290 175.821 176.094 0.029 0.000 1.055 148 V CA -0.173 62.088 62.300 -0.066 0.000 1.023 148 V CB 1.136 32.948 31.823 -0.018 0.000 0.992 148 V HN 0.759 nan 8.190 nan 0.000 0.480 149 R N 3.146 123.620 120.500 -0.043 0.000 2.512 149 R HA 0.359 4.699 4.340 0.001 0.000 0.291 149 R C -0.706 175.590 176.300 -0.007 0.000 1.097 149 R CA -0.328 55.785 56.100 0.020 0.000 0.940 149 R CB 0.617 30.935 30.300 0.031 0.000 1.198 149 R HN 0.745 nan 8.270 nan 0.000 0.429 150 D N 3.934 124.342 120.400 0.013 0.000 2.708 150 D HA -0.193 4.447 4.640 0.001 0.000 0.236 150 D C 0.638 176.941 176.300 0.005 0.000 1.146 150 D CA 2.100 56.105 54.000 0.009 0.000 0.662 150 D CB -1.004 39.800 40.800 0.008 0.000 1.059 150 D HN 1.106 nan 8.370 nan 0.000 0.428 151 G N -2.295 106.507 108.800 0.004 0.000 2.179 151 G HA2 -0.261 3.699 3.960 0.001 0.000 0.260 151 G HA3 -0.261 3.699 3.960 0.001 0.000 0.260 151 G C 0.509 175.422 174.900 0.021 0.000 0.977 151 G CA 1.199 46.309 45.100 0.015 0.000 0.641 151 G HN 1.205 nan 8.290 nan 0.000 0.533 152 V N -2.875 117.022 119.914 -0.029 0.000 3.182 152 V HA 0.934 5.055 4.120 0.001 0.000 0.311 152 V C 0.031 175.970 176.094 -0.259 0.000 1.221 152 V CA -1.438 60.819 62.300 -0.072 0.000 1.060 152 V CB 1.955 33.769 31.823 -0.016 0.000 1.164 152 V HN 0.707 nan 8.190 nan 0.000 0.466 153 L N 1.854 122.824 121.223 -0.422 0.000 2.296 153 L HA 0.678 5.019 4.340 0.001 0.000 0.286 153 L C -0.226 176.509 176.870 -0.224 0.000 1.023 153 L CA -0.200 54.352 54.840 -0.480 0.000 0.812 153 L CB 1.149 42.655 42.059 -0.923 0.000 1.223 153 L HN 0.716 nan 8.230 nan 0.000 0.421 154 K N 3.295 123.424 120.400 -0.452 0.000 2.156 154 K HA 0.860 5.181 4.320 0.001 0.000 0.250 154 K C -0.399 175.931 176.600 -0.450 0.000 0.955 154 K CA -0.677 55.289 56.287 -0.535 0.000 0.855 154 K CB 1.967 33.853 32.500 -1.024 0.000 1.101 154 K HN 0.791 nan 8.250 nan 0.000 0.434 155 G N 1.526 110.219 108.800 -0.178 0.000 2.740 155 G HA2 0.484 4.445 3.960 0.001 0.000 0.296 155 G HA3 0.484 4.445 3.960 0.001 0.000 0.296 155 G C -1.548 173.357 174.900 0.010 0.000 1.439 155 G CA -0.467 44.620 45.100 -0.023 0.000 1.066 155 G HN 0.355 nan 8.290 nan 0.000 0.527 156 D N -0.091 120.342 120.400 0.056 0.000 2.738 156 D HA 0.641 5.282 4.640 0.001 0.000 0.237 156 D C -0.947 175.365 176.300 0.019 0.000 1.123 156 D CA -0.360 53.678 54.000 0.063 0.000 0.856 156 D CB 2.732 43.601 40.800 0.115 0.000 1.552 156 D HN 0.451 nan 8.370 nan 0.000 0.480 157 V N 1.726 121.625 119.914 -0.026 0.000 2.891 157 V HA 0.382 4.503 4.120 0.001 0.000 0.304 157 V C -1.593 174.369 176.094 -0.220 0.000 1.171 157 V CA -0.729 61.498 62.300 -0.122 0.000 0.943 157 V CB 2.162 33.868 31.823 -0.195 0.000 1.037 157 V HN 0.407 nan 8.190 nan 0.000 0.427 158 N N 7.035 125.635 118.700 -0.166 0.000 2.406 158 N HA 0.442 5.182 4.740 0.001 0.000 0.251 158 N C -0.508 174.862 175.510 -0.233 0.000 1.069 158 N CA -0.136 52.815 53.050 -0.165 0.000 0.947 158 N CB 1.050 39.486 38.487 -0.084 0.000 1.111 158 N HN 0.600 nan 8.380 nan 0.000 0.497 159 M N 1.197 120.602 119.600 -0.325 0.000 2.537 159 M HA 0.656 5.137 4.480 0.001 0.000 0.324 159 M C -0.145 176.199 176.300 0.074 0.000 1.187 159 M CA -0.952 54.190 55.300 -0.263 0.000 0.993 159 M CB 1.656 33.793 32.600 -0.772 0.000 1.666 159 M HN 0.411 nan 8.290 nan 0.000 0.461 160 A N 2.660 125.658 122.820 0.297 0.000 2.488 160 A HA 0.796 5.117 4.320 0.001 0.000 0.298 160 A C -1.590 176.210 177.584 0.361 0.000 1.044 160 A CA -0.654 51.559 52.037 0.293 0.000 0.693 160 A CB 1.443 20.556 19.000 0.188 0.000 1.272 160 A HN 0.798 nan 8.150 nan 0.000 0.402 161 L N 2.381 123.696 121.223 0.152 0.000 2.296 161 L HA 0.498 4.838 4.340 0.001 0.000 0.286 161 L C 0.829 177.704 176.870 0.008 0.000 1.023 161 L CA -0.565 54.235 54.840 -0.066 0.000 0.812 161 L CB 2.059 43.938 42.059 -0.301 0.000 1.223 161 L HN 0.864 nan 8.230 nan 0.000 0.421 162 S N 4.125 119.776 115.700 -0.082 0.000 2.565 162 S HA 0.581 5.051 4.470 0.001 0.000 0.276 162 S C -0.384 174.101 174.600 -0.191 0.000 1.326 162 S CA -0.735 57.271 58.200 -0.324 0.000 1.045 162 S CB 0.773 63.826 63.200 -0.245 0.000 0.918 162 S HN 0.446 nan 8.310 nan 0.000 0.505 163 L N 1.916 123.019 121.223 -0.200 0.000 2.331 163 L HA 0.449 4.790 4.340 0.001 0.000 0.275 163 L C 0.287 177.098 176.870 -0.098 0.000 1.022 163 L CA -1.092 53.677 54.840 -0.119 0.000 0.812 163 L CB 1.396 43.402 42.059 -0.089 0.000 1.257 163 L HN 0.811 nan 8.230 nan 0.000 0.435 164 E N 0.579 120.734 120.200 -0.075 0.000 2.366 164 E HA 0.367 4.718 4.350 0.001 0.000 0.266 164 E C 0.826 177.398 176.600 -0.047 0.000 1.015 164 E CA 0.259 56.628 56.400 -0.052 0.000 0.906 164 E CB 0.446 30.120 29.700 -0.042 0.000 0.979 164 E HN 0.786 nan 8.360 nan 0.000 0.443 165 G N 1.978 110.757 108.800 -0.036 0.000 2.157 165 G HA2 0.068 4.028 3.960 0.001 0.000 0.239 165 G HA3 0.068 4.028 3.960 0.001 0.000 0.239 165 G C 0.610 175.496 174.900 -0.025 0.000 0.982 165 G CA -0.246 44.838 45.100 -0.026 0.000 0.650 165 G HN 1.681 nan 8.290 nan 0.000 0.527 166 G N -1.607 107.170 108.800 -0.040 0.000 2.690 166 G HA2 0.542 4.503 3.960 0.001 0.000 0.686 166 G HA3 0.542 4.503 3.960 0.001 0.000 0.686 166 G C 1.140 176.016 174.900 -0.039 0.000 1.277 166 G CA 0.946 46.026 45.100 -0.035 0.000 0.799 166 G HN 2.658 nan 8.290 nan 0.000 0.613 167 G N 0.073 108.862 108.800 -0.019 0.000 2.757 167 G HA2 0.402 4.363 3.960 0.001 0.000 0.638 167 G HA3 0.402 4.363 3.960 0.001 0.000 0.638 167 G C -0.507 174.343 174.900 -0.083 0.000 1.344 167 G CA 0.715 45.852 45.100 0.061 0.000 0.855 167 G HN 2.136 nan 8.290 nan 0.000 0.537 168 H N -1.740 117.378 119.070 0.080 0.000 2.907 168 H HA 0.708 5.265 4.556 0.001 0.000 0.361 168 H C -1.011 174.430 175.328 0.187 0.000 1.194 168 H CA -0.407 55.707 56.048 0.110 0.000 1.152 168 H CB 1.845 31.660 29.762 0.089 0.000 1.867 168 H HN 0.825 nan 8.280 nan 0.000 0.561 169 Y N 1.420 121.817 120.300 0.161 0.000 2.327 169 Y HA 0.411 4.962 4.550 0.001 0.000 0.325 169 Y C -0.998 175.016 175.900 0.190 0.000 0.999 169 Y CA -0.995 57.191 58.100 0.144 0.000 1.195 169 Y CB 0.674 39.191 38.460 0.095 0.000 1.132 169 Y HN 0.472 nan 8.280 nan 0.000 0.455 170 R N 4.030 124.522 120.500 -0.014 0.000 2.490 170 R HA 0.562 4.902 4.340 0.001 0.000 0.278 170 R C -1.015 175.136 176.300 -0.248 0.000 1.069 170 R CA -0.301 55.748 56.100 -0.085 0.000 1.080 170 R CB 1.282 31.574 30.300 -0.014 0.000 1.030 170 R HN 0.798 nan 8.270 nan 0.000 0.491 171 C N 1.769 120.954 119.300 -0.191 0.000 2.891 171 C HA 0.371 4.832 4.460 0.001 0.000 0.342 171 C C -1.644 173.239 174.990 -0.179 0.000 1.126 171 C CA -0.672 58.152 59.018 -0.323 0.000 1.322 171 C CB 1.711 29.071 27.740 -0.632 0.000 1.763 171 C HN 0.722 nan 8.230 nan 0.000 0.491 172 D N 3.766 124.106 120.400 -0.100 0.000 2.278 172 D HA 0.555 5.196 4.640 0.001 0.000 0.245 172 D C -0.756 175.658 176.300 0.189 0.000 1.052 172 D CA 0.007 53.995 54.000 -0.020 0.000 0.834 172 D CB 1.081 41.865 40.800 -0.026 0.000 1.194 172 D HN 0.329 nan 8.370 nan 0.000 0.481 173 F N 1.394 121.236 119.950 -0.179 0.000 2.421 173 F HA 0.425 4.953 4.527 0.001 0.000 0.337 173 F C 0.785 176.499 175.800 -0.144 0.000 1.105 173 F CA -0.773 57.113 58.000 -0.190 0.000 1.049 173 F CB 1.180 40.033 39.000 -0.246 0.000 1.139 173 F HN -0.088 nan 8.300 nan 0.000 0.479 174 K N 2.262 122.667 120.400 0.009 0.000 2.613 174 K HA 0.469 4.789 4.320 0.001 0.000 0.248 174 K C -1.089 175.433 176.600 -0.131 0.000 0.959 174 K CA -0.485 55.779 56.287 -0.037 0.000 0.855 174 K CB 2.133 34.618 32.500 -0.025 0.000 1.143 174 K HN 0.553 nan 8.250 nan 0.000 0.437 175 T N 1.106 115.546 114.554 -0.189 0.000 2.885 175 T HA 0.396 4.746 4.350 0.001 0.000 0.285 175 T C -0.385 174.078 174.700 -0.395 0.000 1.019 175 T CA -0.525 61.356 62.100 -0.364 0.000 1.010 175 T CB 1.807 70.285 68.868 -0.650 0.000 1.022 175 T HN 0.267 nan 8.240 nan 0.000 0.466 176 T N 2.830 117.163 114.554 -0.368 0.000 2.812 176 T HA 0.520 4.871 4.350 0.001 0.000 0.282 176 T C -1.227 173.345 174.700 -0.214 0.000 0.990 176 T CA -0.475 61.482 62.100 -0.238 0.000 0.960 176 T CB 0.311 69.119 68.868 -0.099 0.000 0.948 176 T HN 0.416 nan 8.240 nan 0.000 0.438 177 Y N 1.983 122.327 120.300 0.074 0.000 2.341 177 Y HA 0.546 5.097 4.550 0.001 0.000 0.337 177 Y C 0.620 176.654 175.900 0.222 0.000 1.014 177 Y CA -1.006 57.251 58.100 0.262 0.000 1.111 177 Y CB 1.405 40.022 38.460 0.261 0.000 1.194 177 Y HN 0.319 nan 8.280 nan 0.000 0.462 178 K N 2.432 123.131 120.400 0.498 0.000 2.579 178 K HA 0.680 5.001 4.320 0.001 0.000 0.250 178 K C -0.843 175.962 176.600 0.341 0.000 0.952 178 K CA -0.762 55.741 56.287 0.360 0.000 0.857 178 K CB 1.883 34.501 32.500 0.196 0.000 1.123 178 K HN 0.755 nan 8.250 nan 0.000 0.433 179 A N 2.620 125.580 122.820 0.233 0.000 2.477 179 A HA 0.093 4.414 4.320 0.001 0.000 0.246 179 A C 0.515 178.086 177.584 -0.022 0.000 1.078 179 A CA -0.084 51.924 52.037 -0.049 0.000 0.770 179 A CB 0.227 18.950 19.000 -0.463 0.000 1.011 179 A HN 0.772 nan 8.150 nan 0.000 0.494 180 K N 0.784 121.155 120.400 -0.048 0.000 2.505 180 K HA 0.019 4.339 4.320 0.001 0.000 0.192 180 K C 0.212 176.776 176.600 -0.059 0.000 1.025 180 K CA 0.768 57.030 56.287 -0.040 0.000 1.086 180 K CB -0.296 32.178 32.500 -0.044 0.000 0.840 180 K HN 0.790 nan 8.250 nan 0.000 0.514 181 K N -2.090 118.255 120.400 -0.093 0.000 2.571 181 K HA 0.270 4.591 4.320 0.001 0.000 0.289 181 K C -0.780 175.753 176.600 -0.112 0.000 1.028 181 K CA -0.952 55.284 56.287 -0.085 0.000 0.895 181 K CB 1.190 33.639 32.500 -0.084 0.000 1.534 181 K HN -0.288 nan 8.250 nan 0.000 0.421 182 V N 1.760 121.623 119.914 -0.086 0.000 2.585 182 V HA 0.276 4.396 4.120 0.001 0.000 0.296 182 V C 0.228 176.244 176.094 -0.131 0.000 1.035 182 V CA -0.131 62.116 62.300 -0.088 0.000 1.084 182 V CB 0.409 32.200 31.823 -0.054 0.000 0.953 182 V HN 0.594 nan 8.190 nan 0.000 0.483 183 V N 2.261 122.076 119.914 -0.166 0.000 3.159 183 V HA 0.603 4.724 4.120 0.001 0.000 0.308 183 V C -0.607 175.408 176.094 -0.131 0.000 1.190 183 V CA -1.180 60.995 62.300 -0.209 0.000 1.037 183 V CB 1.886 33.453 31.823 -0.426 0.000 1.060 183 V HN 0.752 nan 8.190 nan 0.000 0.437 184 Q N 1.324 121.057 119.800 -0.111 0.000 2.340 184 Q HA 0.585 4.926 4.340 0.001 0.000 0.249 184 Q C -0.994 174.995 176.000 -0.019 0.000 0.957 184 Q CA -0.286 55.483 55.803 -0.056 0.000 0.882 184 Q CB 1.468 30.173 28.738 -0.054 0.000 1.235 184 Q HN 0.629 nan 8.270 nan 0.000 0.439 185 L N 3.793 125.025 121.223 0.014 0.000 2.309 185 L HA 0.506 4.847 4.340 0.001 0.000 0.282 185 L C -1.914 174.961 176.870 0.007 0.000 1.036 185 L CA -2.018 52.847 54.840 0.042 0.000 0.806 185 L CB 0.882 42.961 42.059 0.034 0.000 1.220 185 L HN 0.478 nan 8.230 nan 0.000 0.429 186 P HA 0.250 nan 4.420 nan 0.000 0.280 186 P C -1.157 176.177 177.300 0.057 0.000 1.272 186 P CA -0.609 62.488 63.100 -0.006 0.000 0.819 186 P CB 1.293 32.956 31.700 -0.062 0.000 1.122 187 D N -0.624 119.825 120.400 0.082 0.000 2.383 187 D HA 0.100 4.740 4.640 0.001 0.000 0.248 187 D C -0.160 176.273 176.300 0.221 0.000 1.170 187 D CA -0.035 54.043 54.000 0.130 0.000 0.977 187 D CB 0.246 41.112 40.800 0.110 0.000 1.120 187 D HN 0.338 nan 8.370 nan 0.000 0.481 188 Y N 1.910 122.236 120.300 0.044 0.000 2.717 188 Y HA -0.033 4.518 4.550 0.001 0.000 0.330 188 Y C 0.703 176.524 175.900 -0.132 0.000 1.217 188 Y CA 0.882 58.945 58.100 -0.062 0.000 1.506 188 Y CB 0.043 38.437 38.460 -0.110 0.000 1.268 188 Y HN 0.344 nan 8.280 nan 0.000 0.561 189 H N 3.413 122.115 119.070 -0.612 0.000 2.905 189 H HA 0.469 5.026 4.556 0.001 0.000 0.280 189 H C -1.980 172.712 175.328 -1.059 0.000 1.445 189 H CA -1.261 54.405 56.048 -0.637 0.000 1.165 189 H CB 0.736 30.376 29.762 -0.204 0.000 1.857 189 H HN 0.478 nan 8.280 nan 0.000 0.567 190 F N -0.609 119.120 119.950 -0.368 0.000 2.593 190 F HA 0.611 5.138 4.527 0.001 0.000 0.320 190 F C -0.384 175.084 175.800 -0.553 0.000 1.060 190 F CA -1.123 56.548 58.000 -0.548 0.000 0.940 190 F CB 2.225 40.851 39.000 -0.624 0.000 1.268 190 F HN 0.294 nan 8.300 nan 0.000 0.475 191 V N 1.467 121.258 119.914 -0.205 0.000 2.482 191 V HA 0.301 4.422 4.120 0.001 0.000 0.295 191 V C -1.122 174.816 176.094 -0.259 0.000 1.026 191 V CA -0.832 61.304 62.300 -0.272 0.000 0.856 191 V CB 1.550 33.178 31.823 -0.324 0.000 1.001 191 V HN 0.602 nan 8.190 nan 0.000 0.424 192 D N 3.522 123.830 120.400 -0.153 0.000 2.304 192 D HA 0.394 5.035 4.640 0.001 0.000 0.250 192 D C -0.199 175.914 176.300 -0.313 0.000 1.107 192 D CA 0.203 54.138 54.000 -0.110 0.000 0.885 192 D CB 0.635 41.411 40.800 -0.041 0.000 1.192 192 D HN 0.492 nan 8.370 nan 0.000 0.436 193 H N 1.132 120.182 119.070 -0.033 0.000 2.690 193 H HA 0.353 4.910 4.556 0.001 0.000 0.368 193 H C -0.785 174.598 175.328 0.092 0.000 1.150 193 H CA -0.447 55.598 56.048 -0.005 0.000 1.174 193 H CB 1.970 31.718 29.762 -0.024 0.000 1.684 193 H HN 0.382 nan 8.280 nan 0.000 0.538 194 H N 1.920 121.088 119.070 0.163 0.000 3.275 194 H HA 0.307 4.864 4.556 0.001 0.000 0.326 194 H C -1.479 173.969 175.328 0.200 0.000 1.096 194 H CA -0.414 55.733 56.048 0.165 0.000 1.579 194 H CB 0.323 30.182 29.762 0.163 0.000 1.834 194 H HN 0.596 nan 8.280 nan 0.000 0.510 195 I N 3.610 124.348 120.570 0.281 0.000 2.460 195 I HA 0.435 4.605 4.170 0.001 0.000 0.298 195 I C -0.917 175.296 176.117 0.159 0.000 0.989 195 I CA -0.315 61.101 61.300 0.192 0.000 1.173 195 I CB 0.962 39.085 38.000 0.205 0.000 1.338 195 I HN 0.621 nan 8.210 nan 0.000 0.456 196 E N 7.128 127.399 120.200 0.118 0.000 2.304 196 E HA 0.392 4.743 4.350 0.001 0.000 0.277 196 E C -1.249 175.427 176.600 0.126 0.000 0.898 196 E CA -0.636 55.819 56.400 0.092 0.000 0.764 196 E CB 2.657 32.320 29.700 -0.061 0.000 1.216 196 E HN 0.499 nan 8.360 nan 0.000 0.419 197 I N 3.899 124.559 120.570 0.150 0.000 2.322 197 I HA 0.059 4.229 4.170 0.001 0.000 0.292 197 I C 1.270 177.431 176.117 0.073 0.000 1.060 197 I CA -0.129 61.261 61.300 0.149 0.000 1.309 197 I CB 0.504 38.616 38.000 0.186 0.000 1.415 197 I HN 0.380 nan 8.210 nan 0.000 0.492 198 K N 3.900 124.295 120.400 -0.008 0.000 2.243 198 K HA 0.062 4.383 4.320 0.001 0.000 0.201 198 K C 0.470 177.040 176.600 -0.049 0.000 1.051 198 K CA 0.528 56.752 56.287 -0.105 0.000 0.970 198 K CB 0.157 32.456 32.500 -0.334 0.000 0.755 198 K HN 0.741 nan 8.250 nan 0.000 0.465 199 S N -0.078 115.618 115.700 -0.006 0.000 2.567 199 S HA 0.512 4.983 4.470 0.001 0.000 0.270 199 S C -1.148 173.429 174.600 -0.038 0.000 1.152 199 S CA -1.107 57.053 58.200 -0.066 0.000 0.835 199 S CB 1.570 64.706 63.200 -0.107 0.000 1.115 199 S HN 0.488 nan 8.310 nan 0.000 0.459 200 H N -1.618 117.324 119.070 -0.213 0.000 3.024 200 H HA 0.676 5.232 4.556 0.001 0.000 0.324 200 H C -1.771 173.346 175.328 -0.351 0.000 1.347 200 H CA -0.833 55.017 56.048 -0.331 0.000 1.182 200 H CB 0.029 29.451 29.762 -0.567 0.000 1.889 200 H HN 0.634 nan 8.280 nan 0.000 0.528 201 D N 0.337 120.560 120.400 -0.296 0.000 2.423 201 D HA 0.183 4.823 4.640 0.001 0.000 0.255 201 D C 0.855 177.017 176.300 -0.230 0.000 1.174 201 D CA -0.911 52.931 54.000 -0.265 0.000 1.008 201 D CB 0.939 41.647 40.800 -0.154 0.000 1.101 201 D HN 0.472 nan 8.370 nan 0.000 0.516 202 K N 0.135 120.434 120.400 -0.168 0.000 2.052 202 K HA -0.196 4.124 4.320 0.001 0.000 0.215 202 K C 0.850 177.412 176.600 -0.063 0.000 1.053 202 K CA 2.110 58.335 56.287 -0.102 0.000 0.934 202 K CB -0.680 31.781 32.500 -0.066 0.000 0.717 202 K HN 0.758 nan 8.250 nan 0.000 0.450 203 D N -1.900 118.480 120.400 -0.033 0.000 2.427 203 D HA -0.017 4.623 4.640 0.001 0.000 0.224 203 D C -0.364 176.029 176.300 0.154 0.000 1.157 203 D CA -0.604 53.435 54.000 0.065 0.000 0.828 203 D CB -0.528 40.286 40.800 0.023 0.000 0.974 203 D HN 0.215 nan 8.370 nan 0.000 0.498 204 Y N -0.442 119.824 120.300 -0.056 0.000 4.079 204 Y HA -0.319 4.231 4.550 0.001 0.000 0.223 204 Y C 1.709 177.534 175.900 -0.124 0.000 1.155 204 Y CA 0.613 58.611 58.100 -0.171 0.000 1.805 204 Y CB -2.626 35.649 38.460 -0.310 0.000 1.571 204 Y HN 0.058 nan 8.280 nan 0.000 0.654 205 S N -0.767 114.947 115.700 0.023 0.000 2.402 205 S HA -0.069 4.401 4.470 0.001 0.000 0.229 205 S C 0.607 175.215 174.600 0.014 0.000 1.021 205 S CA 1.277 59.498 58.200 0.035 0.000 0.974 205 S CB -0.068 63.139 63.200 0.011 0.000 0.800 205 S HN 0.557 nan 8.310 nan 0.000 0.484 206 N N -0.083 118.594 118.700 -0.038 0.000 2.314 206 N HA 0.604 5.345 4.740 0.001 0.000 0.294 206 N C -1.546 173.910 175.510 -0.091 0.000 1.029 206 N CA -0.341 52.679 53.050 -0.051 0.000 0.845 206 N CB 2.313 40.767 38.487 -0.055 0.000 1.321 206 N HN -0.141 nan 8.380 nan 0.000 0.481 207 V N 1.643 121.507 119.914 -0.084 0.000 2.808 207 V HA 0.424 4.545 4.120 0.001 0.000 0.308 207 V C -0.971 175.113 176.094 -0.018 0.000 1.099 207 V CA -0.847 61.400 62.300 -0.088 0.000 0.920 207 V CB 2.107 33.780 31.823 -0.250 0.000 1.014 207 V HN 0.690 nan 8.190 nan 0.000 0.425 208 N N 3.423 122.137 118.700 0.024 0.000 2.469 208 N HA 0.596 5.337 4.740 0.001 0.000 0.253 208 N C -1.295 174.313 175.510 0.163 0.000 0.970 208 N CA -0.293 52.807 53.050 0.083 0.000 0.940 208 N CB 1.359 39.893 38.487 0.078 0.000 1.128 208 N HN 0.608 nan 8.380 nan 0.000 0.503 209 L N 3.999 125.347 121.223 0.210 0.000 2.329 209 L HA 0.526 4.866 4.340 0.001 0.000 0.279 209 L C -0.960 176.119 176.870 0.347 0.000 1.014 209 L CA -0.453 54.548 54.840 0.269 0.000 0.814 209 L CB 1.113 43.323 42.059 0.253 0.000 1.257 209 L HN 0.678 nan 8.230 nan 0.000 0.424 210 H N 3.386 122.499 119.070 0.072 0.000 2.747 210 H HA 0.545 5.101 4.556 0.001 0.000 0.371 210 H C -1.255 174.117 175.328 0.072 0.000 1.161 210 H CA -0.920 55.156 56.048 0.047 0.000 1.167 210 H CB 2.628 32.401 29.762 0.019 0.000 1.732 210 H HN 0.543 nan 8.280 nan 0.000 0.544 211 E N 1.246 121.555 120.200 0.181 0.000 2.366 211 E HA 0.146 4.497 4.350 0.001 0.000 0.278 211 E C -1.840 174.905 176.600 0.242 0.000 0.923 211 E CA -0.719 55.797 56.400 0.194 0.000 0.761 211 E CB 2.725 32.534 29.700 0.181 0.000 1.231 211 E HN 0.587 nan 8.360 nan 0.000 0.443 212 H N 1.399 120.561 119.070 0.153 0.000 2.689 212 H HA 0.738 5.294 4.556 0.001 0.000 0.346 212 H C -1.974 173.444 175.328 0.150 0.000 1.037 212 H CA -0.278 55.859 56.048 0.147 0.000 1.234 212 H CB 1.533 31.384 29.762 0.148 0.000 1.572 212 H HN 0.528 nan 8.280 nan 0.000 0.524 213 A N 4.387 127.172 122.820 -0.058 0.000 2.455 213 A HA 0.649 4.970 4.320 0.001 0.000 0.300 213 A C -1.209 176.228 177.584 -0.246 0.000 1.040 213 A CA -0.754 51.131 52.037 -0.254 0.000 0.697 213 A CB 1.434 20.352 19.000 -0.138 0.000 1.265 213 A HN 0.762 nan 8.150 nan 0.000 0.407 214 E N 0.709 120.728 120.200 -0.302 0.000 2.275 214 E HA 0.569 4.920 4.350 0.001 0.000 0.270 214 E C -0.431 176.088 176.600 -0.135 0.000 0.882 214 E CA -0.706 55.599 56.400 -0.158 0.000 0.758 214 E CB 2.326 31.969 29.700 -0.094 0.000 1.195 214 E HN 0.920 nan 8.360 nan 0.000 0.419 215 A N 3.158 125.836 122.820 -0.236 0.000 2.264 215 A HA 0.732 5.053 4.320 0.001 0.000 0.304 215 A C -0.504 177.075 177.584 -0.008 0.000 1.100 215 A CA -0.272 51.583 52.037 -0.303 0.000 0.839 215 A CB 0.580 19.022 19.000 -0.929 0.000 1.121 215 A HN 0.795 nan 8.150 nan 0.000 0.496 216 H N -1.778 117.300 119.070 0.013 0.000 2.950 216 H HA 0.652 5.208 4.556 0.001 0.000 0.307 216 H C -0.757 174.745 175.328 0.289 0.000 1.403 216 H CA -0.163 55.943 56.048 0.096 0.000 1.145 216 H CB 0.444 30.236 29.762 0.051 0.000 1.844 216 H HN 0.927 nan 8.280 nan 0.000 0.515 217 S N -0.324 115.595 115.700 0.365 0.000 2.998 217 S HA 0.471 4.942 4.470 0.001 0.000 0.307 217 S C -0.169 174.659 174.600 0.380 0.000 1.063 217 S CA -0.712 57.727 58.200 0.397 0.000 0.895 217 S CB 1.908 65.254 63.200 0.244 0.000 1.362 217 S HN 0.859 nan 8.310 nan 0.000 0.657 218 E N 0.000 120.389 120.200 0.316 0.000 2.725 218 E HA 0.000 4.351 4.350 0.001 0.000 0.291 218 E CA 0.000 56.529 56.400 0.216 0.000 0.976 218 E CB 0.000 29.829 29.700 0.216 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440