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 1ldy_1_C DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 T N 1.219 115.752 114.554 -0.035 0.000 3.044 2 T HA 0.678 5.028 4.350 0.000 0.000 0.250 2 T C 0.817 175.478 174.700 -0.066 0.000 1.081 2 T CA 0.680 62.739 62.100 -0.069 0.000 1.040 2 T CB 0.047 68.841 68.868 -0.123 0.000 0.962 2 T HN 0.902 nan 8.240 nan 0.000 0.506 3 A N 1.068 123.863 122.820 -0.042 0.000 2.587 3 A HA 0.453 4.773 4.320 0.000 0.000 0.235 3 A C 1.841 179.400 177.584 -0.041 0.000 1.044 3 A CA 0.502 52.517 52.037 -0.037 0.000 0.754 3 A CB -1.157 17.828 19.000 -0.025 0.000 0.968 3 A HN 1.495 nan 8.150 nan 0.000 0.509 4 G N 1.585 110.358 108.800 -0.044 0.000 2.189 4 G HA2 -0.257 3.704 3.960 0.000 0.000 0.267 4 G HA3 -0.257 3.704 3.960 0.000 0.000 0.267 4 G C 0.258 175.132 174.900 -0.045 0.000 0.975 4 G CA 1.057 46.132 45.100 -0.041 0.000 0.644 4 G HN 0.921 nan 8.290 nan 0.000 0.537 5 K N -0.103 120.264 120.400 -0.056 0.000 2.267 5 K HA 0.634 4.954 4.320 0.000 0.000 0.246 5 K C 0.074 176.629 176.600 -0.075 0.000 0.954 5 K CA -1.045 55.208 56.287 -0.057 0.000 0.824 5 K CB 2.801 35.268 32.500 -0.055 0.000 1.167 5 K HN -0.004 nan 8.250 nan 0.000 0.431 6 V N 3.204 123.081 119.914 -0.061 0.000 2.540 6 V HA 0.019 4.139 4.120 0.000 0.000 0.297 6 V C 0.316 176.359 176.094 -0.086 0.000 1.024 6 V CA 0.411 62.674 62.300 -0.061 0.000 1.105 6 V CB -0.135 31.668 31.823 -0.033 0.000 0.938 6 V HN 0.514 nan 8.190 nan 0.000 0.482 7 I N 5.822 126.319 120.570 -0.122 0.000 2.412 7 I HA 0.411 4.581 4.170 0.000 0.000 0.296 7 I C 0.206 176.277 176.117 -0.076 0.000 0.987 7 I CA -0.597 60.596 61.300 -0.177 0.000 1.180 7 I CB 1.505 39.249 38.000 -0.428 0.000 1.340 7 I HN 0.481 nan 8.210 nan 0.000 0.455 8 K N 5.462 125.838 120.400 -0.041 0.000 2.213 8 K HA 0.623 4.943 4.320 0.000 0.000 0.270 8 K C -0.931 175.709 176.600 0.067 0.000 1.002 8 K CA -0.401 55.904 56.287 0.030 0.000 0.868 8 K CB 1.261 33.782 32.500 0.035 0.000 1.093 8 K HN 0.814 nan 8.250 nan 0.000 0.454 9 C N 0.055 119.431 119.300 0.127 0.000 3.293 9 C HA 0.545 5.005 4.460 0.000 0.000 0.362 9 C C -1.474 173.634 174.990 0.196 0.000 1.539 9 C CA -1.405 57.727 59.018 0.190 0.000 1.201 9 C CB 1.144 29.071 27.740 0.312 0.000 1.770 9 C HN 0.499 nan 8.230 nan 0.000 0.440 10 K N 1.004 121.544 120.400 0.233 0.000 2.110 10 K HA 0.832 5.152 4.320 0.000 0.000 0.263 10 K C -0.165 176.637 176.600 0.336 0.000 0.975 10 K CA 0.260 56.709 56.287 0.269 0.000 0.895 10 K CB 1.676 34.362 32.500 0.311 0.000 1.060 10 K HN 1.250 nan 8.250 nan 0.000 0.448 11 A N 0.652 123.665 122.820 0.322 0.000 2.594 11 A HA 0.669 4.989 4.320 0.000 0.000 0.295 11 A C -1.393 176.363 177.584 0.287 0.000 1.071 11 A CA -0.724 51.512 52.037 0.332 0.000 0.685 11 A CB 1.575 20.619 19.000 0.074 0.000 1.285 11 A HN 0.579 nan 8.150 nan 0.000 0.405 12 A N 1.232 124.254 122.820 0.336 0.000 2.391 12 A HA 0.565 4.885 4.320 0.000 0.000 0.316 12 A C -0.244 177.406 177.584 0.111 0.000 1.381 12 A CA -0.228 51.871 52.037 0.103 0.000 0.998 12 A CB -0.533 18.391 19.000 -0.126 0.000 1.147 12 A HN 1.180 nan 8.150 nan 0.000 0.545 13 V N 3.633 123.552 119.914 0.008 0.000 2.465 13 V HA 0.270 4.390 4.120 0.000 0.000 0.279 13 V C -0.076 175.887 176.094 -0.220 0.000 1.045 13 V CA -0.458 61.696 62.300 -0.244 0.000 0.938 13 V CB 1.308 32.745 31.823 -0.644 0.000 0.986 13 V HN 0.753 nan 8.190 nan 0.000 0.467 14 L N 4.749 125.825 121.223 -0.245 0.000 2.277 14 L HA 0.431 4.771 4.340 0.000 0.000 0.284 14 L C -0.005 176.686 176.870 -0.298 0.000 1.028 14 L CA 0.245 54.915 54.840 -0.283 0.000 0.835 14 L CB 0.807 42.691 42.059 -0.292 0.000 1.215 14 L HN 0.728 nan 8.230 nan 0.000 0.425 15 W N 2.359 123.611 121.300 -0.080 0.000 2.523 15 W HA 0.203 4.864 4.660 0.000 0.000 0.278 15 W C 0.681 177.166 176.519 -0.057 0.000 1.236 15 W CA -0.001 57.317 57.345 -0.045 0.000 1.306 15 W CB 0.457 29.895 29.460 -0.037 0.000 1.101 15 W HN 0.416 nan 8.180 nan 0.000 0.577 16 E N -0.676 119.593 120.200 0.114 0.000 2.413 16 E HA 0.139 4.490 4.350 0.000 0.000 0.277 16 E C -0.993 175.572 176.600 -0.057 0.000 0.958 16 E CA -0.781 55.641 56.400 0.035 0.000 0.779 16 E CB 2.227 31.952 29.700 0.042 0.000 1.278 16 E HN -0.172 nan 8.360 nan 0.000 0.456 17 E N 1.038 121.206 120.200 -0.053 0.000 2.422 17 E HA -0.020 4.331 4.350 0.000 0.000 0.260 17 E C -0.649 175.897 176.600 -0.090 0.000 1.108 17 E CA 0.456 56.806 56.400 -0.083 0.000 0.943 17 E CB 0.322 29.991 29.700 -0.051 0.000 0.961 17 E HN 0.345 nan 8.360 nan 0.000 0.443 18 K N 0.527 120.862 120.400 -0.108 0.000 3.156 18 K HA -0.212 4.108 4.320 0.000 0.000 0.266 18 K C -0.732 175.801 176.600 -0.112 0.000 0.966 18 K CA 0.666 56.895 56.287 -0.097 0.000 0.719 18 K CB -0.800 31.669 32.500 -0.053 0.000 1.333 18 K HN 0.183 nan 8.250 nan 0.000 0.468 19 K N -0.378 119.918 120.400 -0.173 0.000 2.435 19 K HA 0.473 4.793 4.320 0.000 0.000 0.251 19 K C -2.637 173.799 176.600 -0.273 0.000 0.954 19 K CA -2.511 53.681 56.287 -0.158 0.000 0.820 19 K CB 1.380 33.817 32.500 -0.105 0.000 1.292 19 K HN -0.236 nan 8.250 nan 0.000 0.436 20 P HA 0.210 nan 4.420 nan 0.000 0.272 20 P C -0.324 176.830 177.300 -0.243 0.000 1.230 20 P CA -0.227 62.755 63.100 -0.197 0.000 0.788 20 P CB 0.271 31.929 31.700 -0.071 0.000 0.949 21 F N -0.264 119.567 119.950 -0.197 0.000 2.450 21 F HA 0.202 4.729 4.527 0.000 0.000 0.339 21 F C 1.498 177.243 175.800 -0.092 0.000 1.146 21 F CA 0.581 58.472 58.000 -0.181 0.000 1.267 21 F CB 0.459 39.291 39.000 -0.281 0.000 1.178 21 F HN 0.096 nan 8.300 nan 0.000 0.585 22 S N 4.103 119.898 115.700 0.159 0.000 2.448 22 S HA 0.437 4.907 4.470 0.000 0.000 0.320 22 S C -0.479 174.191 174.600 0.117 0.000 1.071 22 S CA -0.848 57.451 58.200 0.165 0.000 1.113 22 S CB -0.244 63.167 63.200 0.351 0.000 0.972 22 S HN 0.364 nan 8.310 nan 0.000 0.465 23 I N 6.351 126.947 120.570 0.043 0.000 2.494 23 I HA 0.220 4.390 4.170 0.000 0.000 0.289 23 I C 0.673 176.840 176.117 0.083 0.000 1.106 23 I CA 0.484 61.788 61.300 0.006 0.000 1.369 23 I CB -0.614 37.333 38.000 -0.089 0.000 1.410 23 I HN 0.756 nan 8.210 nan 0.000 0.523 24 E N 4.823 125.096 120.200 0.122 0.000 2.458 24 E HA 0.441 4.791 4.350 0.000 0.000 0.278 24 E C -1.104 175.582 176.600 0.145 0.000 1.004 24 E CA -1.009 55.478 56.400 0.144 0.000 0.823 24 E CB 1.719 31.542 29.700 0.204 0.000 1.396 24 E HN 0.444 nan 8.360 nan 0.000 0.463 25 E N 1.174 121.456 120.200 0.137 0.000 2.289 25 E HA 0.318 4.668 4.350 0.000 0.000 0.278 25 E C -0.596 176.084 176.600 0.133 0.000 1.032 25 E CA -0.679 55.798 56.400 0.129 0.000 0.854 25 E CB 1.228 30.992 29.700 0.107 0.000 1.046 25 E HN 0.427 nan 8.360 nan 0.000 0.409 26 V N 0.881 120.875 119.914 0.133 0.000 3.001 26 V HA 0.564 4.684 4.120 0.000 0.000 0.314 26 V C -0.786 175.392 176.094 0.141 0.000 1.099 26 V CA -0.959 61.424 62.300 0.138 0.000 0.989 26 V CB 1.904 33.802 31.823 0.125 0.000 1.040 26 V HN 0.713 nan 8.190 nan 0.000 0.434 27 E N 1.646 121.933 120.200 0.144 0.000 2.133 27 E HA 0.606 4.956 4.350 0.000 0.000 0.274 27 E C -1.354 175.325 176.600 0.131 0.000 0.930 27 E CA -0.710 55.753 56.400 0.104 0.000 0.770 27 E CB 2.291 32.034 29.700 0.071 0.000 1.104 27 E HN 0.638 nan 8.360 nan 0.000 0.403 28 V N 2.823 122.783 119.914 0.077 0.000 2.328 28 V HA 0.363 4.483 4.120 0.000 0.000 0.278 28 V C 0.433 176.485 176.094 -0.071 0.000 1.021 28 V CA -0.773 61.533 62.300 0.009 0.000 0.838 28 V CB 1.000 32.851 31.823 0.047 0.000 0.999 28 V HN 0.792 nan 8.190 nan 0.000 0.447 29 A N 8.418 131.179 122.820 -0.099 0.000 2.448 29 A HA 0.571 4.891 4.320 0.000 0.000 0.239 29 A C -2.123 175.407 177.584 -0.090 0.000 1.080 29 A CA -0.859 51.130 52.037 -0.081 0.000 0.779 29 A CB -0.222 18.736 19.000 -0.070 0.000 1.026 29 A HN 0.644 nan 8.150 nan 0.000 0.499 30 P HA 0.245 nan 4.420 nan 0.000 0.274 30 P C -2.661 174.602 177.300 -0.062 0.000 1.231 30 P CA -1.381 61.679 63.100 -0.066 0.000 0.790 30 P CB -0.355 31.312 31.700 -0.055 0.000 0.951 31 P HA 0.098 nan 4.420 nan 0.000 0.265 31 P C 0.059 177.328 177.300 -0.051 0.000 1.193 31 P CA 0.476 63.545 63.100 -0.051 0.000 0.765 31 P CB 0.740 32.414 31.700 -0.042 0.000 0.823 32 K N 1.428 121.799 120.400 -0.048 0.000 2.520 32 K HA 0.554 4.874 4.320 0.000 0.000 0.256 32 K C 0.335 176.902 176.600 -0.055 0.000 1.033 32 K CA -0.879 55.381 56.287 -0.045 0.000 1.007 32 K CB 0.429 32.908 32.500 -0.035 0.000 1.330 32 K HN 0.471 nan 8.250 nan 0.000 0.507 33 A N 1.419 124.205 122.820 -0.057 0.000 2.567 33 A HA -0.050 4.271 4.320 0.000 0.000 0.240 33 A C -0.141 177.394 177.584 -0.081 0.000 1.053 33 A CA 0.548 52.511 52.037 -0.124 0.000 0.755 33 A CB -0.503 18.482 19.000 -0.025 0.000 0.978 33 A HN 0.911 nan 8.150 nan 0.000 0.507 34 H N -0.239 118.814 119.070 -0.027 0.000 3.080 34 H HA -0.132 4.424 4.556 0.000 0.000 0.254 34 H C -0.058 175.250 175.328 -0.034 0.000 1.179 34 H CA 1.654 57.684 56.048 -0.029 0.000 1.144 34 H CB -1.547 28.196 29.762 -0.031 0.000 1.261 34 H HN 0.922 nan 8.280 nan 0.000 0.333 35 E N -0.073 120.136 120.200 0.015 0.000 2.263 35 E HA 0.701 5.051 4.350 0.000 0.000 0.264 35 E C -0.258 176.334 176.600 -0.013 0.000 0.923 35 E CA -1.005 55.396 56.400 0.001 0.000 0.802 35 E CB 3.037 32.724 29.700 -0.020 0.000 1.228 35 E HN -0.057 nan 8.360 nan 0.000 0.417 36 V N 1.540 121.450 119.914 -0.006 0.000 2.656 36 V HA 0.403 4.523 4.120 0.000 0.000 0.307 36 V C -0.590 175.506 176.094 0.003 0.000 1.051 36 V CA -0.785 61.512 62.300 -0.004 0.000 0.893 36 V CB 1.915 33.739 31.823 0.002 0.000 0.999 36 V HN 0.547 nan 8.190 nan 0.000 0.426 37 R N 4.277 124.783 120.500 0.010 0.000 2.295 37 R HA 0.730 5.070 4.340 0.000 0.000 0.324 37 R C -1.236 175.100 176.300 0.059 0.000 0.968 37 R CA -0.307 55.814 56.100 0.036 0.000 0.837 37 R CB 0.832 31.153 30.300 0.035 0.000 1.133 37 R HN 0.707 nan 8.270 nan 0.000 0.450 38 I N 3.523 124.123 120.570 0.051 0.000 2.603 38 I HA 0.324 4.494 4.170 0.000 0.000 0.300 38 I C -0.359 175.705 176.117 -0.088 0.000 1.017 38 I CA -0.931 60.365 61.300 -0.007 0.000 1.098 38 I CB 2.050 40.021 38.000 -0.049 0.000 1.279 38 I HN 0.484 nan 8.210 nan 0.000 0.437 39 K N 6.033 126.297 120.400 -0.227 0.000 2.263 39 K HA 0.447 4.768 4.320 0.000 0.000 0.272 39 K C -0.838 175.443 176.600 -0.531 0.000 1.033 39 K CA -0.678 55.214 56.287 -0.657 0.000 0.884 39 K CB 1.227 33.366 32.500 -0.601 0.000 1.107 39 K HN 0.468 nan 8.250 nan 0.000 0.460 40 M N 4.193 123.338 119.600 -0.758 0.000 2.238 40 M HA 0.030 4.510 4.480 0.000 0.000 0.347 40 M C 0.109 176.012 176.300 -0.661 0.000 1.173 40 M CA 0.214 55.029 55.300 -0.810 0.000 1.147 40 M CB 1.496 33.227 32.600 -1.447 0.000 1.547 40 M HN 0.613 nan 8.290 nan 0.000 0.455 41 V N 2.219 121.984 119.914 -0.248 0.000 3.013 41 V HA 0.554 4.674 4.120 0.000 0.000 0.238 41 V C 0.211 176.459 176.094 0.257 0.000 1.161 41 V CA 0.727 63.038 62.300 0.018 0.000 1.170 41 V CB 0.196 32.013 31.823 -0.011 0.000 0.917 41 V HN 0.893 nan 8.190 nan 0.000 0.478 42 A N -1.005 121.945 122.820 0.217 0.000 2.574 42 A HA 0.746 5.066 4.320 0.000 0.000 0.297 42 A C -0.754 176.980 177.584 0.250 0.000 1.062 42 A CA -0.155 52.029 52.037 0.246 0.000 0.686 42 A CB 2.110 21.175 19.000 0.108 0.000 1.285 42 A HN 0.013 nan 8.150 nan 0.000 0.403 43 T N 0.292 114.991 114.554 0.240 0.000 3.032 43 T HA 0.630 4.980 4.350 0.000 0.000 0.312 43 T C 0.055 174.846 174.700 0.153 0.000 1.078 43 T CA 0.358 62.599 62.100 0.236 0.000 1.028 43 T CB 1.137 70.251 68.868 0.409 0.000 1.091 43 T HN 1.681 nan 8.240 nan 0.000 0.457 44 G N 2.775 111.635 108.800 0.101 0.000 2.462 44 G HA2 0.669 4.629 3.960 0.000 0.000 0.319 44 G HA3 0.669 4.629 3.960 0.000 0.000 0.319 44 G C -0.598 174.332 174.900 0.050 0.000 1.171 44 G CA -0.709 44.415 45.100 0.041 0.000 0.920 44 G HN 0.811 nan 8.290 nan 0.000 0.499 45 I N 0.907 121.441 120.570 -0.060 0.000 2.306 45 I HA 0.201 4.371 4.170 0.000 0.000 0.288 45 I C 0.376 176.412 176.117 -0.135 0.000 1.036 45 I CA -0.398 60.802 61.300 -0.167 0.000 1.221 45 I CB 0.929 38.608 38.000 -0.533 0.000 1.385 45 I HN 0.393 nan 8.210 nan 0.000 0.472 46 C N 6.226 125.510 119.300 -0.026 0.000 2.364 46 C HA 0.373 4.833 4.460 0.000 0.000 0.356 46 C C 2.067 177.078 174.990 0.034 0.000 1.201 46 C CA -0.605 58.430 59.018 0.027 0.000 2.227 46 C CB 1.265 29.052 27.740 0.080 0.000 2.387 46 C HN 0.943 nan 8.230 nan 0.000 0.546 47 R N 2.178 122.663 120.500 -0.025 0.000 2.127 47 R HA -0.068 4.272 4.340 0.000 0.000 0.238 47 R C 2.120 178.238 176.300 -0.303 0.000 1.134 47 R CA 2.405 58.413 56.100 -0.153 0.000 0.975 47 R CB -0.754 29.450 30.300 -0.161 0.000 0.865 47 R HN 0.853 nan 8.270 nan 0.000 0.447 48 S N 0.705 116.360 115.700 -0.076 0.000 2.399 48 S HA -0.104 4.366 4.470 0.000 0.000 0.231 48 S C 1.187 175.885 174.600 0.163 0.000 1.022 48 S CA 1.339 59.554 58.200 0.025 0.000 0.983 48 S CB -0.249 62.956 63.200 0.008 0.000 0.803 48 S HN 0.432 nan 8.310 nan 0.000 0.480 49 D N 1.201 121.789 120.400 0.314 0.000 2.117 49 D HA -0.105 4.535 4.640 0.000 0.000 0.198 49 D C 1.620 178.189 176.300 0.448 0.000 0.982 49 D CA 1.130 55.376 54.000 0.409 0.000 0.828 49 D CB -0.399 40.805 40.800 0.673 0.000 0.967 49 D HN 0.380 nan 8.370 nan 0.000 0.464 50 D N -0.373 120.305 120.400 0.463 0.000 2.219 50 D HA -0.152 4.488 4.640 0.000 0.000 0.205 50 D C 1.805 178.233 176.300 0.214 0.000 0.970 50 D CA 0.864 55.100 54.000 0.394 0.000 0.851 50 D CB 0.129 41.115 40.800 0.311 0.000 0.943 50 D HN 0.113 nan 8.370 nan 0.000 0.488 51 H N -0.607 118.554 119.070 0.152 0.000 2.387 51 H HA -0.024 4.532 4.556 0.000 0.000 0.299 51 H C 2.236 177.580 175.328 0.026 0.000 1.090 51 H CA 0.937 57.032 56.048 0.079 0.000 1.332 51 H CB -0.413 29.393 29.762 0.073 0.000 1.386 51 H HN 0.124 nan 8.280 nan 0.000 0.516 52 V N 0.176 120.156 119.914 0.110 0.000 2.427 52 V HA -0.176 3.944 4.120 0.000 0.000 0.248 52 V C 2.673 178.732 176.094 -0.059 0.000 1.051 52 V CA 1.153 63.432 62.300 -0.035 0.000 1.048 52 V CB -0.613 31.072 31.823 -0.230 0.000 0.666 52 V HN 0.182 nan 8.190 nan 0.000 0.456 53 V N 1.036 120.914 119.914 -0.060 0.000 2.261 53 V HA -0.214 3.906 4.120 0.000 0.000 0.246 53 V C 2.655 178.705 176.094 -0.073 0.000 1.047 53 V CA 2.342 64.546 62.300 -0.160 0.000 1.015 53 V CB -0.856 30.820 31.823 -0.246 0.000 0.642 53 V HN 0.753 nan 8.190 nan 0.000 0.446 54 S N 0.023 115.731 115.700 0.014 0.000 2.515 54 S HA 0.120 4.590 4.470 0.000 0.000 0.231 54 S C 1.695 176.304 174.600 0.014 0.000 0.987 54 S CA 1.082 59.300 58.200 0.029 0.000 0.936 54 S CB 0.177 63.431 63.200 0.090 0.000 0.766 54 S HN 1.309 nan 8.310 nan 0.000 0.528 55 G N -0.147 108.657 108.800 0.007 0.000 2.175 55 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 55 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 55 G C 0.777 175.671 174.900 -0.010 0.000 0.982 55 G CA 0.557 45.653 45.100 -0.006 0.000 0.641 55 G HN 0.493 nan 8.290 nan 0.000 0.527 56 T N -0.476 114.074 114.554 -0.006 0.000 2.777 56 T HA 0.123 4.473 4.350 0.000 0.000 0.266 56 T C 0.918 175.567 174.700 -0.083 0.000 1.040 56 T CA 1.509 63.552 62.100 -0.095 0.000 1.141 56 T CB 0.021 68.727 68.868 -0.270 0.000 0.868 56 T HN 0.480 nan 8.240 nan 0.000 0.444 57 L N 2.371 123.600 121.223 0.010 0.000 2.280 57 L HA 0.496 4.837 4.340 0.000 0.000 0.287 57 L C -0.873 176.022 176.870 0.042 0.000 1.023 57 L CA -0.587 54.281 54.840 0.046 0.000 0.819 57 L CB 1.204 43.349 42.059 0.143 0.000 1.212 57 L HN -0.154 nan 8.230 nan 0.000 0.420 58 V N 4.600 124.531 119.914 0.029 0.000 2.461 58 V HA 0.586 4.706 4.120 0.000 0.000 0.275 58 V C 0.377 176.493 176.094 0.036 0.000 1.047 58 V CA -0.068 62.242 62.300 0.017 0.000 0.955 58 V CB 1.017 32.843 31.823 0.005 0.000 0.988 58 V HN 0.888 nan 8.190 nan 0.000 0.471 59 T N 5.931 120.494 114.554 0.014 0.000 2.942 59 T HA 0.464 4.814 4.350 0.000 0.000 0.327 59 T C -2.984 171.668 174.700 -0.081 0.000 1.360 59 T CA -1.116 60.994 62.100 0.016 0.000 1.055 59 T CB 2.123 71.071 68.868 0.133 0.000 1.261 59 T HN 0.436 nan 8.240 nan 0.000 0.485 60 P HA 0.314 nan 4.420 nan 0.000 0.264 60 P C -0.826 176.267 177.300 -0.346 0.000 1.193 60 P CA -0.044 62.798 63.100 -0.431 0.000 0.763 60 P CB 0.238 31.367 31.700 -0.953 0.000 0.810 61 L N 5.059 126.225 121.223 -0.095 0.000 2.334 61 L HA 0.588 4.928 4.340 0.000 0.000 0.270 61 L C -1.821 175.193 176.870 0.241 0.000 1.018 61 L CA -2.385 52.493 54.840 0.064 0.000 0.811 61 L CB 1.303 43.375 42.059 0.021 0.000 1.271 61 L HN 0.257 nan 8.230 nan 0.000 0.443 62 P HA 0.247 nan 4.420 nan 0.000 0.274 62 P C -1.044 176.264 177.300 0.013 0.000 1.246 62 P CA -0.212 62.902 63.100 0.022 0.000 0.795 62 P CB 2.262 33.857 31.700 -0.174 0.000 1.006 63 V N 1.177 121.017 119.914 -0.122 0.000 3.178 63 V HA 0.427 4.547 4.120 0.000 0.000 0.302 63 V C -1.065 174.941 176.094 -0.147 0.000 1.262 63 V CA -1.044 61.216 62.300 -0.068 0.000 1.030 63 V CB 2.316 34.123 31.823 -0.025 0.000 1.074 63 V HN 0.344 nan 8.190 nan 0.000 0.438 64 I N 4.642 125.115 120.570 -0.161 0.000 2.337 64 I HA 0.616 4.786 4.170 0.000 0.000 0.285 64 I C 0.739 176.816 176.117 -0.067 0.000 1.041 64 I CA 0.050 61.237 61.300 -0.189 0.000 1.199 64 I CB 1.242 38.941 38.000 -0.502 0.000 1.370 64 I HN 0.834 nan 8.210 nan 0.000 0.470 65 A N 4.736 127.536 122.820 -0.032 0.000 2.372 65 A HA 0.863 5.184 4.320 0.000 0.000 0.271 65 A C 0.603 177.820 177.584 -0.612 0.000 1.470 65 A CA 0.180 52.060 52.037 -0.262 0.000 0.827 65 A CB -0.152 18.679 19.000 -0.282 0.000 1.405 65 A HN 0.970 nan 8.150 nan 0.000 0.536 66 G N -1.883 106.311 108.800 -1.010 0.000 3.209 66 G HA2 0.227 4.188 3.960 0.000 0.000 0.686 66 G HA3 0.227 4.188 3.960 0.000 0.000 0.686 66 G C -0.274 174.534 174.900 -0.154 0.000 1.065 66 G CA 0.344 44.633 45.100 -1.351 0.000 0.812 66 G HN 2.120 nan 8.290 nan 0.000 0.573 67 H N 0.195 119.194 119.070 -0.118 0.000 3.787 67 H HA 0.294 4.850 4.556 0.000 0.000 0.262 67 H C 0.248 175.610 175.328 0.057 0.000 1.181 67 H CA 0.455 56.488 56.048 -0.026 0.000 1.159 67 H CB 0.889 30.555 29.762 -0.160 0.000 1.563 67 H HN 0.562 nan 8.280 nan 0.000 0.699 68 E N 1.558 121.518 120.200 -0.401 0.000 2.070 68 E HA 0.616 4.966 4.350 0.000 0.000 0.261 68 E C -0.973 175.621 176.600 -0.010 0.000 0.926 68 E CA -0.439 55.876 56.400 -0.142 0.000 0.760 68 E CB 0.658 30.231 29.700 -0.211 0.000 1.133 68 E HN 0.524 nan 8.360 nan 0.000 0.420 69 A N 2.676 125.517 122.820 0.035 0.000 2.515 69 A HA 0.919 5.239 4.320 0.000 0.000 0.299 69 A C -1.643 175.959 177.584 0.030 0.000 1.179 69 A CA -0.225 51.842 52.037 0.051 0.000 0.656 69 A CB 1.506 20.542 19.000 0.059 0.000 1.306 69 A HN 0.558 nan 8.150 nan 0.000 0.459 70 A N -1.039 121.791 122.820 0.017 0.000 2.517 70 A HA 0.886 5.206 4.320 0.000 0.000 0.297 70 A C -0.173 177.384 177.584 -0.044 0.000 1.050 70 A CA 0.239 52.271 52.037 -0.009 0.000 0.694 70 A CB 1.222 20.221 19.000 -0.002 0.000 1.277 70 A HN 2.507 nan 8.150 nan 0.000 0.400 71 G N -0.110 108.652 108.800 -0.065 0.000 2.782 71 G HA2 0.635 4.596 3.960 0.000 0.000 0.304 71 G HA3 0.635 4.596 3.960 0.000 0.000 0.304 71 G C -1.649 173.203 174.900 -0.080 0.000 1.315 71 G CA -0.558 44.474 45.100 -0.113 0.000 0.791 71 G HN 0.750 nan 8.290 nan 0.000 0.519 72 I N 0.558 121.070 120.570 -0.096 0.000 2.465 72 I HA 0.324 4.494 4.170 0.000 0.000 0.291 72 I C 0.038 176.132 176.117 -0.038 0.000 1.014 72 I CA -0.943 60.324 61.300 -0.055 0.000 1.093 72 I CB 2.315 40.287 38.000 -0.047 0.000 1.267 72 I HN 0.175 nan 8.210 nan 0.000 0.431 73 V N 6.158 126.062 119.914 -0.017 0.000 2.557 73 V HA -0.040 4.080 4.120 0.000 0.000 0.301 73 V C 1.297 177.402 176.094 0.018 0.000 1.026 73 V CA 0.324 62.624 62.300 -0.000 0.000 1.137 73 V CB 0.549 32.372 31.823 0.000 0.000 0.917 73 V HN 0.868 nan 8.190 nan 0.000 0.484 74 E N 3.384 123.613 120.200 0.048 0.000 2.166 74 E HA 0.020 4.370 4.350 0.000 0.000 0.192 74 E C 0.728 177.351 176.600 0.038 0.000 0.967 74 E CA 1.078 57.525 56.400 0.078 0.000 0.840 74 E CB 0.807 30.618 29.700 0.186 0.000 0.795 74 E HN 0.853 nan 8.360 nan 0.000 0.470 75 S N -0.212 115.502 115.700 0.024 0.000 2.587 75 S HA 0.551 5.021 4.470 0.000 0.000 0.269 75 S C -0.581 174.014 174.600 -0.009 0.000 1.154 75 S CA -0.861 57.339 58.200 0.000 0.000 0.824 75 S CB 0.954 64.146 63.200 -0.012 0.000 1.118 75 S HN 0.246 nan 8.310 nan 0.000 0.462 76 I N -0.437 120.120 120.570 -0.021 0.000 2.785 76 I HA 0.921 5.092 4.170 0.000 0.000 0.302 76 I C 0.451 176.537 176.117 -0.051 0.000 1.069 76 I CA -1.099 60.183 61.300 -0.031 0.000 1.045 76 I CB 1.596 39.578 38.000 -0.030 0.000 1.236 76 I HN 0.861 nan 8.210 nan 0.000 0.429 77 G N 2.425 111.185 108.800 -0.068 0.000 2.621 77 G HA2 0.261 4.221 3.960 0.000 0.000 0.271 77 G HA3 0.261 4.221 3.960 0.000 0.000 0.271 77 G C -0.574 174.242 174.900 -0.141 0.000 1.236 77 G CA -0.511 44.532 45.100 -0.094 0.000 0.958 77 G HN 0.888 nan 8.290 nan 0.000 0.512 78 E N -1.038 119.068 120.200 -0.156 0.000 2.413 78 E HA 0.369 4.719 4.350 0.000 0.000 0.263 78 E C 1.380 177.771 176.600 -0.347 0.000 1.015 78 E CA 1.141 57.432 56.400 -0.180 0.000 0.916 78 E CB 0.202 29.820 29.700 -0.137 0.000 0.947 78 E HN 1.054 nan 8.360 nan 0.000 0.440 79 G N 2.456 111.092 108.800 -0.272 0.000 2.205 79 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 79 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 79 G C 0.213 174.960 174.900 -0.254 0.000 0.980 79 G CA 0.150 45.044 45.100 -0.343 0.000 0.632 79 G HN 0.535 nan 8.290 nan 0.000 0.533 80 V N 1.666 121.463 119.914 -0.195 0.000 2.655 80 V HA 0.454 4.574 4.120 0.000 0.000 0.300 80 V C 1.657 177.751 176.094 -0.000 0.000 1.044 80 V CA 1.561 63.838 62.300 -0.038 0.000 1.095 80 V CB 1.365 33.169 31.823 -0.033 0.000 0.952 80 V HN 0.852 nan 8.190 nan 0.000 0.485 81 T N -1.750 112.826 114.554 0.037 0.000 2.969 81 T HA -0.032 4.318 4.350 0.000 0.000 0.258 81 T C 1.328 176.040 174.700 0.020 0.000 0.962 81 T CA 0.503 62.618 62.100 0.025 0.000 0.903 81 T CB 0.122 69.012 68.868 0.037 0.000 1.177 81 T HN 0.705 nan 8.240 nan 0.000 0.511 82 T N 1.043 115.612 114.554 0.025 0.000 3.081 82 T HA 0.423 4.773 4.350 0.000 0.000 0.255 82 T C 0.591 175.297 174.700 0.011 0.000 1.113 82 T CA 0.438 62.548 62.100 0.017 0.000 1.082 82 T CB -0.421 68.458 68.868 0.019 0.000 0.939 82 T HN 0.670 nan 8.240 nan 0.000 0.506 83 V N -2.477 117.442 119.914 0.008 0.000 3.147 83 V HA 0.868 4.988 4.120 0.000 0.000 0.306 83 V C -1.243 174.851 176.094 -0.000 0.000 1.209 83 V CA -1.723 60.579 62.300 0.004 0.000 1.023 83 V CB 2.081 33.905 31.823 0.003 0.000 1.059 83 V HN 0.147 nan 8.190 nan 0.000 0.435 84 R N 1.139 121.638 120.500 -0.001 0.000 2.808 84 R HA 0.715 5.056 4.340 0.000 0.000 0.272 84 R C -3.050 173.249 176.300 -0.002 0.000 0.995 84 R CA -2.083 54.015 56.100 -0.003 0.000 0.917 84 R CB 2.634 32.932 30.300 -0.003 0.000 1.217 84 R HN 0.555 nan 8.270 nan 0.000 0.471 85 P HA 0.005 nan 4.420 nan 0.000 0.262 85 P C 0.353 177.654 177.300 0.002 0.000 1.182 85 P CA 1.269 64.371 63.100 0.002 0.000 0.761 85 P CB 0.583 32.284 31.700 0.002 0.000 0.795 86 G N 2.113 110.915 108.800 0.003 0.000 2.258 86 G HA2 -0.194 3.766 3.960 0.000 0.000 0.233 86 G HA3 -0.194 3.766 3.960 0.000 0.000 0.233 86 G C 0.007 174.906 174.900 -0.002 0.000 1.006 86 G CA -0.275 44.826 45.100 0.001 0.000 0.620 86 G HN 0.500 nan 8.290 nan 0.000 0.511 87 D N 1.552 121.951 120.400 -0.002 0.000 2.399 87 D HA 0.421 5.061 4.640 0.000 0.000 0.241 87 D C 0.773 177.068 176.300 -0.007 0.000 1.133 87 D CA 0.326 54.324 54.000 -0.003 0.000 0.890 87 D CB 0.685 41.484 40.800 -0.002 0.000 1.201 87 D HN 0.371 nan 8.370 nan 0.000 0.432 88 K N 0.569 120.966 120.400 -0.006 0.000 2.249 88 K HA 0.444 4.764 4.320 0.000 0.000 0.280 88 K C -0.236 176.360 176.600 -0.007 0.000 1.033 88 K CA -0.606 55.675 56.287 -0.009 0.000 0.946 88 K CB 1.104 33.601 32.500 -0.004 0.000 1.005 88 K HN 0.261 nan 8.250 nan 0.000 0.469 89 V N -0.248 119.659 119.914 -0.013 0.000 3.159 89 V HA 0.620 4.740 4.120 0.000 0.000 0.308 89 V C -0.822 175.268 176.094 -0.008 0.000 1.190 89 V CA -1.134 61.161 62.300 -0.008 0.000 1.037 89 V CB 1.810 33.627 31.823 -0.010 0.000 1.060 89 V HN 0.635 nan 8.190 nan 0.000 0.437 90 I N 2.306 122.876 120.570 0.000 0.000 2.478 90 I HA 0.528 4.698 4.170 0.000 0.000 0.287 90 I C -2.692 173.426 176.117 0.002 0.000 1.042 90 I CA -2.100 59.205 61.300 0.009 0.000 1.067 90 I CB 3.029 41.045 38.000 0.027 0.000 1.233 90 I HN 0.518 nan 8.210 nan 0.000 0.431 91 P HA 0.211 nan 4.420 nan 0.000 0.271 91 P C -1.082 176.206 177.300 -0.020 0.000 1.216 91 P CA -0.099 63.003 63.100 0.002 0.000 0.776 91 P CB 0.501 32.217 31.700 0.025 0.000 0.881 92 L N 3.960 125.142 121.223 -0.068 0.000 2.294 92 L HA 0.356 4.697 4.340 0.000 0.000 0.283 92 L C 1.370 178.119 176.870 -0.201 0.000 1.015 92 L CA -0.680 54.036 54.840 -0.205 0.000 0.831 92 L CB 0.640 42.574 42.059 -0.208 0.000 1.217 92 L HN 0.405 nan 8.230 nan 0.000 0.420 93 F N 0.431 120.235 119.950 -0.244 0.000 2.333 93 F HA 0.017 4.545 4.527 0.000 0.000 0.300 93 F C 0.735 176.407 175.800 -0.214 0.000 1.083 93 F CA 0.184 58.052 58.000 -0.220 0.000 1.395 93 F CB -0.460 38.425 39.000 -0.191 0.000 1.056 93 F HN 0.268 nan 8.300 nan 0.000 0.529 94 T N 4.385 118.544 114.554 -0.659 0.000 2.788 94 T HA 0.365 4.715 4.350 0.000 0.000 0.296 94 T C -2.522 171.999 174.700 -0.299 0.000 1.009 94 T CA -1.498 60.357 62.100 -0.408 0.000 0.949 94 T CB 1.726 70.306 68.868 -0.480 0.000 0.946 94 T HN -0.094 nan 8.240 nan 0.000 0.453 95 P HA 0.220 nan 4.420 nan 0.000 0.275 95 P C -0.698 176.541 177.300 -0.103 0.000 1.266 95 P CA -0.553 62.464 63.100 -0.137 0.000 0.793 95 P CB 0.742 32.372 31.700 -0.117 0.000 1.074 96 Q N 0.093 119.849 119.800 -0.073 0.000 3.244 96 Q HA 0.215 4.556 4.340 0.000 0.000 0.249 96 Q C 0.785 176.761 176.000 -0.040 0.000 0.951 96 Q CA -0.392 55.387 55.803 -0.040 0.000 0.740 96 Q CB -0.221 28.509 28.738 -0.013 0.000 1.334 96 Q HN 0.606 nan 8.270 nan 0.000 0.448 97 C N 0.174 119.443 119.300 -0.052 0.000 2.432 97 C HA 0.253 4.713 4.460 0.000 0.000 0.280 97 C C 1.716 176.683 174.990 -0.038 0.000 1.353 97 C CA 0.970 59.955 59.018 -0.054 0.000 1.766 97 C CB -1.075 26.625 27.740 -0.067 0.000 1.924 97 C HN 1.002 nan 8.230 nan 0.000 0.509 98 G N 0.520 109.306 108.800 -0.023 0.000 2.184 98 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 98 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 98 G C 0.761 175.653 174.900 -0.012 0.000 0.975 98 G CA 0.872 45.965 45.100 -0.010 0.000 0.642 98 G HN 0.660 nan 8.290 nan 0.000 0.536 99 K N -0.675 119.712 120.400 -0.021 0.000 2.450 99 K HA 0.294 4.614 4.320 0.000 0.000 0.206 99 K C 1.494 178.084 176.600 -0.017 0.000 1.148 99 K CA 0.377 56.652 56.287 -0.020 0.000 1.014 99 K CB 0.553 33.034 32.500 -0.032 0.000 0.966 99 K HN 0.654 nan 8.250 nan 0.000 0.566 100 C N -0.404 118.885 119.300 -0.019 0.000 2.396 100 C HA 0.395 4.855 4.460 0.000 0.000 0.359 100 C C 1.780 176.773 174.990 0.005 0.000 1.307 100 C CA -0.899 58.109 59.018 -0.016 0.000 2.392 100 C CB 1.211 28.930 27.740 -0.035 0.000 2.245 100 C HN 0.411 nan 8.230 nan 0.000 0.615 101 R N 0.060 120.566 120.500 0.010 0.000 2.127 101 R HA -0.076 4.265 4.340 0.000 0.000 0.238 101 R C 1.764 178.102 176.300 0.064 0.000 1.134 101 R CA 1.923 58.045 56.100 0.036 0.000 0.975 101 R CB -0.319 29.998 30.300 0.030 0.000 0.865 101 R HN 0.791 nan 8.270 nan 0.000 0.447 102 V N -0.721 119.215 119.914 0.036 0.000 2.323 102 V HA -0.263 3.857 4.120 0.000 0.000 0.244 102 V C 2.429 178.570 176.094 0.079 0.000 1.041 102 V CA 1.494 63.822 62.300 0.047 0.000 1.025 102 V CB -0.410 31.423 31.823 0.017 0.000 0.656 102 V HN 0.502 nan 8.190 nan 0.000 0.451 103 C N -0.050 119.276 119.300 0.042 0.000 2.413 103 C HA -0.174 4.286 4.460 0.000 0.000 0.276 103 C C 2.768 177.794 174.990 0.060 0.000 1.248 103 C CA 1.304 60.346 59.018 0.042 0.000 1.742 103 C CB -0.920 26.826 27.740 0.010 0.000 2.017 103 C HN 0.513 nan 8.230 nan 0.000 0.481 104 K N -0.946 119.490 120.400 0.059 0.000 2.366 104 K HA -0.041 4.279 4.320 0.000 0.000 0.198 104 K C 0.927 177.572 176.600 0.075 0.000 1.044 104 K CA 0.207 56.526 56.287 0.053 0.000 0.973 104 K CB -0.152 32.370 32.500 0.036 0.000 0.767 104 K HN 0.595 nan 8.250 nan 0.000 0.475 105 H N 1.019 120.099 119.070 0.016 0.000 2.683 105 H HA 0.034 4.590 4.556 0.000 0.000 0.339 105 H C -1.960 173.382 175.328 0.024 0.000 1.081 105 H CA -1.766 54.294 56.048 0.019 0.000 1.432 105 H CB 1.548 31.323 29.762 0.021 0.000 1.462 105 H HN -0.107 nan 8.280 nan 0.000 0.557 106 P HA -0.119 nan 4.420 nan 0.000 0.218 106 P C 0.576 177.967 177.300 0.153 0.000 1.148 106 P CA 1.218 64.299 63.100 -0.031 0.000 0.822 106 P CB 0.516 32.138 31.700 -0.129 0.000 0.784 107 E N -1.061 119.413 120.200 0.456 0.000 2.498 107 E HA 0.204 4.554 4.350 0.000 0.000 0.203 107 E C 1.186 177.898 176.600 0.187 0.000 1.013 107 E CA 0.079 56.649 56.400 0.283 0.000 0.927 107 E CB 0.197 30.052 29.700 0.259 0.000 1.012 107 E HN 0.137 nan 8.360 nan 0.000 0.482 108 G N 2.065 110.997 108.800 0.219 0.000 2.420 108 G HA2 0.233 4.193 3.960 0.000 0.000 0.284 108 G HA3 0.233 4.193 3.960 0.000 0.000 0.284 108 G C 0.572 175.534 174.900 0.104 0.000 1.177 108 G CA -0.306 44.828 45.100 0.056 0.000 0.841 108 G HN 0.113 nan 8.290 nan 0.000 0.527 109 N N 0.155 118.923 118.700 0.113 0.000 2.166 109 N HA 0.021 4.761 4.740 0.000 0.000 0.222 109 N C -0.110 175.509 175.510 0.182 0.000 1.282 109 N CA -0.366 52.769 53.050 0.142 0.000 0.890 109 N CB 0.276 38.860 38.487 0.162 0.000 1.114 109 N HN 0.289 nan 8.380 nan 0.000 0.494 110 F N 3.621 123.571 119.950 -0.000 0.000 2.661 110 F HA 0.315 4.842 4.527 0.000 0.000 0.356 110 F C 0.651 176.440 175.800 -0.020 0.000 1.244 110 F CA -1.562 56.432 58.000 -0.011 0.000 1.290 110 F CB -0.919 38.073 39.000 -0.013 0.000 1.677 110 F HN 0.127 nan 8.300 nan 0.000 0.649 111 C N 5.169 124.399 119.300 -0.116 0.000 2.431 111 C HA -0.072 4.388 4.460 0.000 0.000 0.397 111 C C 2.041 176.855 174.990 -0.293 0.000 1.436 111 C CA -0.241 58.681 59.018 -0.161 0.000 1.596 111 C CB -0.697 26.972 27.740 -0.118 0.000 2.550 111 C HN 0.847 nan 8.230 nan 0.000 0.596 112 L N 4.477 125.577 121.223 -0.205 0.000 2.549 112 L HA -0.039 4.301 4.340 0.000 0.000 0.229 112 L C 2.151 178.896 176.870 -0.208 0.000 1.158 112 L CA 1.075 55.787 54.840 -0.213 0.000 0.842 112 L CB -0.529 41.459 42.059 -0.119 0.000 0.952 112 L HN 0.719 nan 8.230 nan 0.000 0.452 113 K N 0.706 120.992 120.400 -0.190 0.000 2.417 113 K HA 0.069 4.389 4.320 0.000 0.000 0.196 113 K C 0.264 176.757 176.600 -0.178 0.000 1.023 113 K CA -0.141 56.053 56.287 -0.154 0.000 1.122 113 K CB -0.423 32.006 32.500 -0.118 0.000 0.850 113 K HN 0.470 nan 8.250 nan 0.000 0.521 114 N N 0.773 119.312 118.700 -0.269 0.000 2.340 114 N HA -0.102 4.639 4.740 0.000 0.000 0.236 114 N C 0.029 175.440 175.510 -0.165 0.000 1.296 114 N CA 0.082 52.979 53.050 -0.256 0.000 0.896 114 N CB 0.518 38.709 38.487 -0.493 0.000 1.127 114 N HN -0.192 nan 8.380 nan 0.000 0.442 115 D N -0.276 120.068 120.400 -0.093 0.000 2.559 115 D HA 0.222 4.862 4.640 0.000 0.000 0.234 115 D C 0.286 176.584 176.300 -0.002 0.000 1.226 115 D CA -0.146 53.828 54.000 -0.043 0.000 0.830 115 D CB -0.020 40.761 40.800 -0.031 0.000 1.028 115 D HN 0.525 nan 8.370 nan 0.000 0.492 116 L N -0.616 120.629 121.223 0.035 0.000 2.200 116 L HA 0.167 4.507 4.340 0.000 0.000 0.200 116 L C 2.370 179.338 176.870 0.163 0.000 1.072 116 L CA 0.746 55.670 54.840 0.141 0.000 0.787 116 L CB -0.669 41.582 42.059 0.320 0.000 0.957 116 L HN -0.068 nan 8.230 nan 0.000 0.459 117 S N -0.113 115.698 115.700 0.185 0.000 2.348 117 S HA 0.031 4.501 4.470 0.000 0.000 0.221 117 S C 0.934 175.578 174.600 0.073 0.000 1.033 117 S CA 1.194 59.486 58.200 0.153 0.000 1.010 117 S CB -0.126 63.159 63.200 0.141 0.000 0.891 117 S HN 0.237 nan 8.310 nan 0.000 0.442 118 M N 1.482 121.106 119.600 0.040 0.000 2.126 118 M HA 0.358 4.839 4.480 0.000 0.000 0.217 118 M C -3.182 173.131 176.300 0.021 0.000 0.873 118 M CA -1.909 53.406 55.300 0.025 0.000 0.707 118 M CB 0.549 33.157 32.600 0.014 0.000 1.515 118 M HN -0.168 nan 8.290 nan 0.000 0.369 119 P HA 0.112 nan 4.420 nan 0.000 0.261 119 P C 0.374 177.688 177.300 0.023 0.000 1.183 119 P CA 0.320 63.441 63.100 0.034 0.000 0.761 119 P CB 0.736 32.467 31.700 0.052 0.000 0.785 120 R N 2.479 123.001 120.500 0.037 0.000 2.221 120 R HA 0.186 4.526 4.340 0.000 0.000 0.195 120 R C 1.166 177.534 176.300 0.114 0.000 0.956 120 R CA 0.567 56.700 56.100 0.056 0.000 1.064 120 R CB -0.021 30.311 30.300 0.053 0.000 1.049 120 R HN 0.745 nan 8.270 nan 0.000 0.534 121 G N 2.413 111.292 108.800 0.132 0.000 2.246 121 G HA2 -0.279 3.681 3.960 0.000 0.000 0.273 121 G HA3 -0.279 3.681 3.960 0.000 0.000 0.273 121 G C 0.135 175.255 174.900 0.367 0.000 1.055 121 G CA 0.784 46.034 45.100 0.249 0.000 0.851 121 G HN 0.483 nan 8.290 nan 0.000 0.500 122 T N -3.823 110.841 114.554 0.183 0.000 2.693 122 T HA 0.823 5.173 4.350 0.000 0.000 0.278 122 T C 0.612 175.202 174.700 -0.183 0.000 0.994 122 T CA -1.072 61.060 62.100 0.053 0.000 1.033 122 T CB 1.594 70.490 68.868 0.048 0.000 1.342 122 T HN 0.123 nan 8.240 nan 0.000 0.538 123 M N 1.092 120.492 119.600 -0.333 0.000 2.159 123 M HA 0.322 4.802 4.480 0.000 0.000 0.293 123 M C 1.680 177.892 176.300 -0.147 0.000 1.186 123 M CA -0.531 54.574 55.300 -0.324 0.000 1.073 123 M CB 0.529 32.941 32.600 -0.314 0.000 1.419 123 M HN 0.702 nan 8.290 nan 0.000 0.490 124 Q N 1.097 120.828 119.800 -0.115 0.000 2.181 124 Q HA -0.178 4.162 4.340 0.000 0.000 0.205 124 Q C 0.971 176.934 176.000 -0.061 0.000 0.980 124 Q CA 1.737 57.494 55.803 -0.077 0.000 0.862 124 Q CB -0.511 28.187 28.738 -0.068 0.000 0.905 124 Q HN 0.723 nan 8.270 nan 0.000 0.429 125 D N -1.324 119.040 120.400 -0.060 0.000 2.352 125 D HA 0.042 4.682 4.640 0.000 0.000 0.232 125 D C 1.069 177.350 176.300 -0.032 0.000 1.055 125 D CA 0.834 54.810 54.000 -0.040 0.000 0.891 125 D CB -0.242 40.539 40.800 -0.032 0.000 0.897 125 D HN 0.290 nan 8.370 nan 0.000 0.529 126 G N -0.421 108.359 108.800 -0.033 0.000 2.176 126 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 126 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 126 G C 0.460 175.360 174.900 0.000 0.000 0.979 126 G CA 0.620 45.715 45.100 -0.008 0.000 0.641 126 G HN 0.884 nan 8.290 nan 0.000 0.530 127 T N -2.245 112.296 114.554 -0.022 0.000 2.940 127 T HA 0.763 5.114 4.350 0.000 0.000 0.288 127 T C -0.098 174.593 174.700 -0.015 0.000 1.045 127 T CA 0.377 62.472 62.100 -0.008 0.000 1.018 127 T CB 2.207 71.069 68.868 -0.010 0.000 1.151 127 T HN 1.041 nan 8.240 nan 0.000 0.529 128 S N -0.684 115.046 115.700 0.051 0.000 2.509 128 S HA 0.458 4.928 4.470 0.000 0.000 0.297 128 S C 0.615 175.293 174.600 0.130 0.000 1.118 128 S CA -0.942 57.367 58.200 0.182 0.000 1.074 128 S CB 0.754 64.082 63.200 0.212 0.000 1.038 128 S HN 0.652 nan 8.310 nan 0.000 0.498 129 R N 2.231 122.852 120.500 0.202 0.000 2.393 129 R HA 0.218 4.559 4.340 0.000 0.000 0.244 129 R C -1.030 175.097 176.300 -0.287 0.000 0.920 129 R CA 0.189 56.218 56.100 -0.118 0.000 1.076 129 R CB -0.287 29.879 30.300 -0.224 0.000 1.119 129 R HN 0.482 nan 8.270 nan 0.000 0.524 130 F N 0.026 119.997 119.950 0.034 0.000 2.495 130 F HA 0.385 4.912 4.527 0.000 0.000 0.327 130 F C 0.389 176.182 175.800 -0.012 0.000 1.103 130 F CA -0.634 57.346 58.000 -0.033 0.000 0.949 130 F CB 2.056 40.977 39.000 -0.131 0.000 1.142 130 F HN -0.321 nan 8.300 nan 0.000 0.457 131 T N 1.703 116.391 114.554 0.224 0.000 2.886 131 T HA 0.520 4.870 4.350 0.000 0.000 0.292 131 T C -1.542 173.245 174.700 0.144 0.000 1.012 131 T CA -0.677 61.509 62.100 0.144 0.000 0.982 131 T CB 1.608 70.540 68.868 0.106 0.000 1.018 131 T HN 0.767 nan 8.240 nan 0.000 0.451 132 C N 3.909 123.303 119.300 0.156 0.000 2.642 132 C HA 0.619 5.079 4.460 0.000 0.000 0.344 132 C C 0.481 175.633 174.990 0.270 0.000 1.110 132 C CA -0.506 58.636 59.018 0.206 0.000 1.298 132 C CB -0.099 27.760 27.740 0.198 0.000 1.827 132 C HN 1.094 nan 8.230 nan 0.000 0.467 133 R N 3.884 124.506 120.500 0.203 0.000 3.525 133 R HA -0.185 4.155 4.340 0.000 0.000 0.276 133 R C 1.217 177.586 176.300 0.114 0.000 1.116 133 R CA 1.223 57.409 56.100 0.143 0.000 0.745 133 R CB -1.794 28.586 30.300 0.134 0.000 1.185 133 R HN 2.109 nan 8.270 nan 0.000 0.454 134 G N -0.619 108.244 108.800 0.106 0.000 2.212 134 G HA2 -0.378 3.582 3.960 0.000 0.000 0.266 134 G HA3 -0.378 3.582 3.960 0.000 0.000 0.266 134 G C 0.006 174.962 174.900 0.092 0.000 0.978 134 G CA 0.958 46.107 45.100 0.082 0.000 0.632 134 G HN 0.393 nan 8.290 nan 0.000 0.537 135 K N 1.352 121.832 120.400 0.133 0.000 2.164 135 K HA 0.523 4.843 4.320 0.000 0.000 0.258 135 K C -2.795 173.875 176.600 0.117 0.000 0.951 135 K CA -2.086 54.282 56.287 0.136 0.000 0.844 135 K CB 2.555 35.177 32.500 0.204 0.000 1.099 135 K HN 0.066 nan 8.250 nan 0.000 0.435 136 P HA 0.154 nan 4.420 nan 0.000 0.276 136 P C -0.483 176.809 177.300 -0.014 0.000 1.230 136 P CA -0.050 63.069 63.100 0.032 0.000 0.776 136 P CB 0.573 32.270 31.700 -0.005 0.000 0.888 137 I N 3.429 124.006 120.570 0.012 0.000 2.441 137 I HA 0.268 4.438 4.170 0.000 0.000 0.295 137 I C 0.957 177.072 176.117 -0.003 0.000 0.994 137 I CA -0.846 60.422 61.300 -0.053 0.000 1.144 137 I CB 0.741 38.665 38.000 -0.126 0.000 1.314 137 I HN 0.426 nan 8.210 nan 0.000 0.445 138 H N 4.528 123.649 119.070 0.084 0.000 2.771 138 H HA 0.185 4.741 4.556 0.000 0.000 0.364 138 H C 0.260 175.708 175.328 0.199 0.000 1.133 138 H CA 0.398 56.550 56.048 0.173 0.000 1.423 138 H CB 0.586 30.425 29.762 0.127 0.000 1.425 138 H HN 0.414 nan 8.280 nan 0.000 0.606 139 H N 0.818 120.108 119.070 0.367 0.000 2.505 139 H HA 0.143 4.699 4.556 0.000 0.000 0.358 139 H C -0.769 174.761 175.328 0.337 0.000 1.304 139 H CA -0.234 56.028 56.048 0.356 0.000 1.393 139 H CB 1.162 31.095 29.762 0.286 0.000 1.591 139 H HN 0.377 nan 8.280 nan 0.000 0.595 140 F N 1.554 121.639 119.950 0.226 0.000 2.553 140 F HA 0.192 4.719 4.527 0.000 0.000 0.335 140 F C -0.080 175.783 175.800 0.105 0.000 1.148 140 F CA -0.983 57.085 58.000 0.113 0.000 0.963 140 F CB -0.055 38.967 39.000 0.036 0.000 1.217 140 F HN 0.566 nan 8.300 nan 0.000 0.441 141 L N 5.981 127.021 121.223 -0.304 0.000 3.976 141 L HA -0.270 4.070 4.340 0.000 0.000 0.418 141 L C 1.170 177.980 176.870 -0.100 0.000 1.177 141 L CA 0.891 55.530 54.840 -0.335 0.000 0.968 141 L CB -1.954 39.714 42.059 -0.653 0.000 1.933 141 L HN 1.209 nan 8.230 nan 0.000 0.976 142 G N -1.057 107.755 108.800 0.020 0.000 2.179 142 G HA2 -0.365 3.595 3.960 0.000 0.000 0.257 142 G HA3 -0.365 3.595 3.960 0.000 0.000 0.257 142 G C 0.637 175.595 174.900 0.097 0.000 1.010 142 G CA 1.348 46.477 45.100 0.049 0.000 0.736 142 G HN 0.732 nan 8.290 nan 0.000 0.513 143 T N -5.029 109.607 114.554 0.137 0.000 3.361 143 T HA 0.476 4.826 4.350 0.000 0.000 0.241 143 T C 1.136 175.957 174.700 0.202 0.000 0.998 143 T CA 1.091 63.275 62.100 0.140 0.000 1.215 143 T CB 0.221 69.150 68.868 0.101 0.000 1.196 143 T HN 1.344 nan 8.240 nan 0.000 0.376 144 S N 2.139 117.965 115.700 0.210 0.000 3.386 144 S HA -0.127 4.343 4.470 0.000 0.000 0.403 144 S C 0.836 175.488 174.600 0.087 0.000 0.893 144 S CA 0.736 59.031 58.200 0.159 0.000 1.336 144 S CB -1.590 61.743 63.200 0.222 0.000 0.925 144 S HN 1.121 nan 8.310 nan 0.000 0.589 145 T N -2.147 112.413 114.554 0.010 0.000 3.086 145 T HA 0.279 4.629 4.350 0.000 0.000 0.250 145 T C 0.328 175.146 174.700 0.196 0.000 1.074 145 T CA -0.106 62.015 62.100 0.035 0.000 0.988 145 T CB -0.160 68.727 68.868 0.032 0.000 0.988 145 T HN 0.322 nan 8.240 nan 0.000 0.530 146 F N 2.978 122.986 119.950 0.097 0.000 2.752 146 F HA 0.672 5.200 4.527 0.000 0.000 0.332 146 F C 0.771 176.648 175.800 0.129 0.000 1.188 146 F CA -1.573 56.542 58.000 0.192 0.000 1.296 146 F CB -0.964 38.109 39.000 0.121 0.000 1.526 146 F HN 0.229 nan 8.300 nan 0.000 0.576 147 S N -0.511 115.234 115.700 0.075 0.000 2.547 147 S HA 0.292 4.762 4.470 0.000 0.000 0.270 147 S C 0.554 174.965 174.600 -0.315 0.000 1.150 147 S CA -0.511 57.672 58.200 -0.028 0.000 0.850 147 S CB 1.455 64.655 63.200 0.000 0.000 1.118 147 S HN 0.359 nan 8.310 nan 0.000 0.461 148 Q N 0.603 120.289 119.800 -0.189 0.000 2.167 148 Q HA 0.044 4.385 4.340 0.000 0.000 0.202 148 Q C -0.646 174.991 176.000 -0.605 0.000 0.970 148 Q CA 1.321 56.878 55.803 -0.411 0.000 0.855 148 Q CB 0.080 28.820 28.738 0.004 0.000 0.911 148 Q HN 0.656 nan 8.270 nan 0.000 0.438 149 Y N -1.415 118.805 120.300 -0.134 0.000 2.477 149 Y HA 0.418 4.968 4.550 0.000 0.000 0.347 149 Y C -0.136 175.790 175.900 0.043 0.000 0.981 149 Y CA -0.650 57.406 58.100 -0.072 0.000 1.033 149 Y CB 2.525 40.977 38.460 -0.012 0.000 1.245 149 Y HN -0.315 nan 8.280 nan 0.000 0.455 150 T N 1.542 116.191 114.554 0.158 0.000 2.883 150 T HA 0.728 5.078 4.350 0.000 0.000 0.296 150 T C -1.910 172.840 174.700 0.083 0.000 1.117 150 T CA -0.559 61.664 62.100 0.205 0.000 1.006 150 T CB 1.196 70.186 68.868 0.203 0.000 1.191 150 T HN 0.320 nan 8.240 nan 0.000 0.508 151 V N 3.807 123.730 119.914 0.015 0.000 2.444 151 V HA 0.676 4.796 4.120 0.000 0.000 0.294 151 V C 0.010 176.149 176.094 0.074 0.000 1.022 151 V CA -0.604 61.697 62.300 0.001 0.000 0.850 151 V CB 1.185 32.961 31.823 -0.079 0.000 0.992 151 V HN 0.800 nan 8.190 nan 0.000 0.426 152 V N 1.054 120.992 119.914 0.040 0.000 2.960 152 V HA 0.684 4.804 4.120 0.000 0.000 0.315 152 V C -0.260 175.832 176.094 -0.005 0.000 1.087 152 V CA -0.876 61.442 62.300 0.030 0.000 0.982 152 V CB 2.139 33.983 31.823 0.034 0.000 1.039 152 V HN 0.689 nan 8.190 nan 0.000 0.437 153 D N 1.686 122.073 120.400 -0.022 0.000 2.382 153 D HA 0.074 4.714 4.640 0.000 0.000 0.240 153 D C 0.927 177.225 176.300 -0.004 0.000 1.146 153 D CA 0.489 54.477 54.000 -0.020 0.000 0.897 153 D CB 1.890 42.665 40.800 -0.042 0.000 1.197 153 D HN 0.950 nan 8.370 nan 0.000 0.432 154 E N 1.484 121.696 120.200 0.021 0.000 2.085 154 E HA -0.195 4.155 4.350 0.000 0.000 0.194 154 E C 1.970 178.569 176.600 -0.001 0.000 0.994 154 E CA 0.970 57.387 56.400 0.028 0.000 0.801 154 E CB -0.055 29.694 29.700 0.082 0.000 0.743 154 E HN 0.625 nan 8.360 nan 0.000 0.453 155 I N -1.683 118.874 120.570 -0.021 0.000 3.083 155 I HA -0.023 4.147 4.170 0.000 0.000 0.273 155 I C 1.057 177.145 176.117 -0.048 0.000 1.297 155 I CA 0.782 62.059 61.300 -0.039 0.000 1.452 155 I CB 0.179 38.144 38.000 -0.057 0.000 1.078 155 I HN -0.107 nan 8.210 nan 0.000 0.484 156 S N 0.639 116.312 115.700 -0.044 0.000 2.574 156 S HA 0.404 4.874 4.470 0.000 0.000 0.242 156 S C -0.043 174.533 174.600 -0.040 0.000 0.982 156 S CA -0.266 57.902 58.200 -0.055 0.000 0.977 156 S CB 0.453 63.626 63.200 -0.045 0.000 0.814 156 S HN 0.340 nan 8.310 nan 0.000 0.464 157 V N 1.001 120.897 119.914 -0.029 0.000 2.932 157 V HA 0.847 4.967 4.120 0.000 0.000 0.307 157 V C -1.769 174.318 176.094 -0.012 0.000 1.147 157 V CA -0.655 61.634 62.300 -0.018 0.000 0.951 157 V CB 1.905 33.724 31.823 -0.007 0.000 1.031 157 V HN 0.199 nan 8.190 nan 0.000 0.426 158 A N 5.459 128.275 122.820 -0.008 0.000 2.343 158 A HA 0.710 5.030 4.320 0.000 0.000 0.308 158 A C -0.549 177.038 177.584 0.005 0.000 1.092 158 A CA -0.730 51.308 52.037 0.001 0.000 0.751 158 A CB 1.259 20.263 19.000 0.007 0.000 1.203 158 A HN 0.960 nan 8.150 nan 0.000 0.452 159 K N 3.540 123.944 120.400 0.006 0.000 2.379 159 K HA 0.448 4.768 4.320 0.000 0.000 0.284 159 K C -0.262 176.344 176.600 0.009 0.000 1.044 159 K CA -0.097 56.194 56.287 0.006 0.000 0.974 159 K CB 0.112 32.615 32.500 0.006 0.000 0.962 159 K HN 0.711 nan 8.250 nan 0.000 0.474 160 I N -0.525 120.050 120.570 0.009 0.000 3.133 160 I HA 0.391 4.562 4.170 0.000 0.000 0.311 160 I C -0.257 175.867 176.117 0.012 0.000 1.072 160 I CA -1.272 60.036 61.300 0.014 0.000 1.015 160 I CB 1.277 39.286 38.000 0.016 0.000 1.233 160 I HN 0.520 nan 8.210 nan 0.000 0.473 161 D N 1.912 122.321 120.400 0.015 0.000 2.525 161 D HA 0.053 4.693 4.640 0.000 0.000 0.235 161 D C 1.036 177.341 176.300 0.009 0.000 1.137 161 D CA 0.676 54.683 54.000 0.011 0.000 0.868 161 D CB 1.684 42.492 40.800 0.014 0.000 1.180 161 D HN 0.728 nan 8.370 nan 0.000 0.465 162 A N 3.600 126.423 122.820 0.005 0.000 2.125 162 A HA 0.058 4.378 4.320 0.000 0.000 0.219 162 A C 1.710 179.296 177.584 0.004 0.000 1.156 162 A CA 1.565 53.604 52.037 0.003 0.000 0.671 162 A CB -0.128 18.872 19.000 0.001 0.000 0.794 162 A HN 0.588 nan 8.150 nan 0.000 0.459 163 A N 0.040 122.862 122.820 0.004 0.000 2.465 163 A HA 0.457 4.777 4.320 0.000 0.000 0.255 163 A C 0.921 178.515 177.584 0.016 0.000 1.274 163 A CA 0.398 52.438 52.037 0.005 0.000 0.920 163 A CB -0.427 18.571 19.000 -0.004 0.000 1.033 163 A HN 0.452 nan 8.150 nan 0.000 0.516 164 S N 1.550 117.265 115.700 0.025 0.000 2.576 164 S HA 0.420 4.890 4.470 0.000 0.000 0.276 164 S C -2.809 171.819 174.600 0.046 0.000 1.339 164 S CA -1.228 57.004 58.200 0.053 0.000 1.039 164 S CB 0.207 63.443 63.200 0.059 0.000 0.902 164 S HN 0.256 nan 8.310 nan 0.000 0.516 165 P HA 0.224 nan 4.420 nan 0.000 0.279 165 P C 0.588 177.899 177.300 0.019 0.000 1.318 165 P CA -0.342 62.790 63.100 0.053 0.000 0.819 165 P CB 0.292 32.044 31.700 0.087 0.000 0.927 166 L N 2.545 123.774 121.223 0.010 0.000 2.131 166 L HA -0.163 4.177 4.340 0.000 0.000 0.210 166 L C 2.209 179.078 176.870 -0.001 0.000 1.092 166 L CA 1.527 56.367 54.840 -0.000 0.000 0.759 166 L CB -0.604 41.458 42.059 0.005 0.000 0.903 166 L HN 0.407 nan 8.230 nan 0.000 0.435 167 E N 0.120 120.325 120.200 0.008 0.000 2.482 167 E HA -0.135 4.215 4.350 0.000 0.000 0.196 167 E C 1.269 177.859 176.600 -0.018 0.000 1.047 167 E CA 0.637 57.042 56.400 0.009 0.000 0.869 167 E CB 0.119 29.830 29.700 0.018 0.000 0.836 167 E HN 0.423 nan 8.360 nan 0.000 0.520 168 K N 0.670 121.037 120.400 -0.055 0.000 2.312 168 K HA 0.081 4.401 4.320 0.000 0.000 0.206 168 K C 2.247 178.686 176.600 -0.267 0.000 1.121 168 K CA 1.146 57.348 56.287 -0.142 0.000 0.923 168 K CB -0.458 31.953 32.500 -0.148 0.000 1.162 168 K HN 0.145 nan 8.250 nan 0.000 0.478 169 V N 1.273 121.023 119.914 -0.273 0.000 3.330 169 V HA -0.180 3.940 4.120 0.000 0.000 0.273 169 V C 2.377 178.404 176.094 -0.111 0.000 1.179 169 V CA 1.390 63.529 62.300 -0.268 0.000 1.174 169 V CB -2.056 29.661 31.823 -0.177 0.000 0.794 169 V HN 0.336 nan 8.190 nan 0.000 0.527 170 C N -0.493 118.770 119.300 -0.062 0.000 2.435 170 C HA 0.015 4.475 4.460 0.000 0.000 0.279 170 C C 2.427 177.431 174.990 0.024 0.000 1.321 170 C CA 0.494 59.513 59.018 0.000 0.000 1.752 170 C CB -1.746 26.007 27.740 0.022 0.000 1.959 170 C HN 0.553 nan 8.230 nan 0.000 0.500 171 L N 0.847 122.068 121.223 -0.003 0.000 2.261 171 L HA -0.074 4.266 4.340 0.000 0.000 0.216 171 L C 2.585 179.537 176.870 0.138 0.000 1.114 171 L CA 1.386 56.261 54.840 0.058 0.000 0.777 171 L CB -0.577 41.499 42.059 0.028 0.000 0.910 171 L HN 0.374 nan 8.230 nan 0.000 0.440 172 I N -0.180 120.449 120.570 0.097 0.000 3.001 172 I HA -0.113 4.057 4.170 0.000 0.000 0.268 172 I C 2.363 178.654 176.117 0.290 0.000 1.267 172 I CA 0.802 62.206 61.300 0.173 0.000 1.472 172 I CB -0.468 37.579 38.000 0.078 0.000 1.089 172 I HN 0.227 nan 8.210 nan 0.000 0.468 173 G N -0.711 108.246 108.800 0.263 0.000 2.572 173 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 173 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 173 G C 1.104 176.319 174.900 0.525 0.000 1.133 173 G CA 0.830 46.106 45.100 0.294 0.000 0.791 173 G HN 0.476 nan 8.290 nan 0.000 0.538 174 C N -2.498 117.129 119.300 0.545 0.000 3.347 174 C HA 0.475 4.935 4.460 0.000 0.000 0.136 174 C C 2.879 178.149 174.990 0.466 0.000 2.677 174 C CA 1.496 60.931 59.018 0.696 0.000 0.851 174 C CB -0.389 27.611 27.740 0.433 0.000 1.376 174 C HN 0.394 nan 8.230 nan 0.000 0.674 175 G N 0.995 109.966 108.800 0.285 0.000 2.681 175 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 175 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 175 G C 1.334 176.328 174.900 0.156 0.000 1.210 175 G CA 1.884 47.102 45.100 0.198 0.000 0.783 175 G HN 0.646 nan 8.290 nan 0.000 0.609 176 F N 2.069 122.046 119.950 0.045 0.000 2.051 176 F HA -0.110 4.417 4.527 0.000 0.000 0.296 176 F C 3.072 178.840 175.800 -0.054 0.000 1.122 176 F CA 2.166 60.140 58.000 -0.043 0.000 1.201 176 F CB -0.613 38.297 39.000 -0.151 0.000 0.978 176 F HN 0.183 nan 8.300 nan 0.000 0.472 177 S N -0.247 115.386 115.700 -0.113 0.000 2.365 177 S HA -0.247 4.223 4.470 0.000 0.000 0.225 177 S C 1.986 176.474 174.600 -0.187 0.000 1.039 177 S CA 1.900 59.940 58.200 -0.267 0.000 1.033 177 S CB -0.988 61.925 63.200 -0.478 0.000 0.887 177 S HN 0.522 nan 8.310 nan 0.000 0.447 178 T N 1.614 116.106 114.554 -0.103 0.000 2.607 178 T HA -0.104 4.246 4.350 0.000 0.000 0.267 178 T C 2.057 176.707 174.700 -0.084 0.000 1.049 178 T CA 1.593 63.694 62.100 0.001 0.000 1.162 178 T CB -1.046 67.932 68.868 0.184 0.000 0.863 178 T HN 0.569 nan 8.240 nan 0.000 0.424 179 G N -0.478 108.254 108.800 -0.114 0.000 2.453 179 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 179 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 179 G C 1.392 176.125 174.900 -0.279 0.000 1.201 179 G CA 0.855 45.851 45.100 -0.174 0.000 0.784 179 G HN 0.491 nan 8.290 nan 0.000 0.545 180 Y N 1.822 121.778 120.300 -0.573 0.000 2.114 180 Y HA -0.115 4.435 4.550 0.000 0.000 0.282 180 Y C 2.929 178.613 175.900 -0.360 0.000 1.165 180 Y CA 1.833 59.584 58.100 -0.580 0.000 1.148 180 Y CB -0.561 37.234 38.460 -1.109 0.000 0.972 180 Y HN 0.154 nan 8.280 nan 0.000 0.504 181 G N -1.744 106.935 108.800 -0.201 0.000 2.432 181 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 181 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 181 G C 1.889 176.535 174.900 -0.422 0.000 1.135 181 G CA 1.037 45.789 45.100 -0.579 0.000 0.767 181 G HN 0.423 nan 8.290 nan 0.000 0.550 182 S N 0.844 116.382 115.700 -0.270 0.000 2.359 182 S HA -0.060 4.410 4.470 0.000 0.000 0.224 182 S C 2.770 177.360 174.600 -0.017 0.000 1.035 182 S CA 1.391 59.531 58.200 -0.099 0.000 1.018 182 S CB -0.352 62.838 63.200 -0.017 0.000 0.876 182 S HN 0.600 nan 8.310 nan 0.000 0.448 183 A N 0.741 123.402 122.820 -0.265 0.000 1.840 183 A HA 0.025 4.345 4.320 0.000 0.000 0.214 183 A C 2.312 179.743 177.584 -0.255 0.000 1.198 183 A CA 1.405 53.275 52.037 -0.278 0.000 0.608 183 A CB -0.838 17.843 19.000 -0.532 0.000 0.839 183 A HN 0.338 nan 8.150 nan 0.000 0.443 184 V N -0.285 119.404 119.914 -0.374 0.000 2.719 184 V HA -0.091 4.029 4.120 0.000 0.000 0.252 184 V C 2.381 178.334 176.094 -0.234 0.000 1.065 184 V CA 2.247 64.356 62.300 -0.319 0.000 1.086 184 V CB -0.361 31.212 31.823 -0.416 0.000 0.700 184 V HN 0.657 nan 8.190 nan 0.000 0.467 185 K N -0.767 119.469 120.400 -0.273 0.000 2.329 185 K HA 0.072 4.392 4.320 0.000 0.000 0.198 185 K C 1.855 178.354 176.600 -0.167 0.000 1.085 185 K CA 0.577 56.721 56.287 -0.239 0.000 0.961 185 K CB 0.614 32.857 32.500 -0.429 0.000 0.971 185 K HN 0.226 nan 8.250 nan 0.000 0.502 186 V N 0.944 120.768 119.914 -0.150 0.000 2.341 186 V HA 0.005 4.125 4.120 0.000 0.000 0.240 186 V C 2.286 178.372 176.094 -0.014 0.000 1.035 186 V CA 1.775 64.034 62.300 -0.069 0.000 1.033 186 V CB -0.177 31.618 31.823 -0.046 0.000 0.678 186 V HN 0.386 nan 8.190 nan 0.000 0.464 187 A N -1.217 121.613 122.820 0.017 0.000 1.897 187 A HA -0.096 4.224 4.320 0.000 0.000 0.215 187 A C 1.326 178.855 177.584 -0.091 0.000 1.181 187 A CA 1.232 53.282 52.037 0.021 0.000 0.620 187 A CB -0.329 18.691 19.000 0.033 0.000 0.821 187 A HN 0.558 nan 8.150 nan 0.000 0.443 188 K N -0.953 119.344 120.400 -0.172 0.000 3.239 188 K HA -0.104 4.216 4.320 0.000 0.000 0.270 188 K C -0.481 175.888 176.600 -0.385 0.000 1.083 188 K CA 0.274 56.452 56.287 -0.182 0.000 0.782 188 K CB -2.053 30.414 32.500 -0.055 0.000 1.290 188 K HN 0.276 nan 8.250 nan 0.000 0.474 189 V N 1.341 120.872 119.914 -0.638 0.000 2.814 189 V HA -0.062 4.059 4.120 0.000 0.000 0.307 189 V C 1.279 177.134 176.094 -0.399 0.000 1.089 189 V CA 1.056 62.762 62.300 -0.991 0.000 1.212 189 V CB 0.964 32.442 31.823 -0.575 0.000 0.912 189 V HN 0.518 nan 8.190 nan 0.000 0.497 190 T N 2.422 116.876 114.554 -0.167 0.000 2.918 190 T HA 0.432 4.782 4.350 0.000 0.000 0.286 190 T C -0.345 174.384 174.700 0.049 0.000 1.026 190 T CA -0.784 61.335 62.100 0.031 0.000 1.031 190 T CB 1.382 70.346 68.868 0.160 0.000 1.046 190 T HN 0.660 nan 8.240 nan 0.000 0.479 191 Q N 0.256 120.073 119.800 0.028 0.000 2.269 191 Q HA 0.323 4.663 4.340 0.000 0.000 0.300 191 Q C 1.463 177.490 176.000 0.045 0.000 1.070 191 Q CA 1.537 57.357 55.803 0.027 0.000 0.957 191 Q CB -0.344 28.405 28.738 0.018 0.000 1.131 191 Q HN 1.298 nan 8.270 nan 0.000 0.377 192 G N 2.381 111.209 108.800 0.046 0.000 2.205 192 G HA2 -0.341 3.619 3.960 0.000 0.000 0.261 192 G HA3 -0.341 3.619 3.960 0.000 0.000 0.261 192 G C 0.183 175.126 174.900 0.072 0.000 0.980 192 G CA 0.433 45.562 45.100 0.048 0.000 0.632 192 G HN 0.911 nan 8.290 nan 0.000 0.533 193 S N -0.493 115.277 115.700 0.117 0.000 2.617 193 S HA 0.633 5.103 4.470 0.000 0.000 0.259 193 S C 0.136 174.836 174.600 0.167 0.000 1.301 193 S CA 0.820 59.129 58.200 0.182 0.000 0.984 193 S CB 1.596 65.023 63.200 0.378 0.000 0.954 193 S HN 0.666 nan 8.310 nan 0.000 0.572 194 T N 1.059 115.719 114.554 0.176 0.000 2.792 194 T HA 0.554 4.905 4.350 0.000 0.000 0.280 194 T C -0.586 174.234 174.700 0.201 0.000 0.990 194 T CA -0.482 61.701 62.100 0.138 0.000 0.960 194 T CB 0.386 69.304 68.868 0.083 0.000 0.939 194 T HN 0.775 nan 8.240 nan 0.000 0.439 195 C N 2.581 122.001 119.300 0.199 0.000 2.454 195 C HA 0.952 5.413 4.460 0.000 0.000 0.336 195 C C 0.323 175.428 174.990 0.192 0.000 1.189 195 C CA -0.722 58.462 59.018 0.277 0.000 1.877 195 C CB 0.887 28.804 27.740 0.295 0.000 2.348 195 C HN 1.008 nan 8.230 nan 0.000 0.508 196 A N 1.706 124.675 122.820 0.248 0.000 2.353 196 A HA 0.724 5.045 4.320 0.000 0.000 0.299 196 A C -1.181 176.579 177.584 0.294 0.000 1.089 196 A CA -0.242 51.883 52.037 0.147 0.000 0.736 196 A CB 0.801 19.863 19.000 0.103 0.000 1.195 196 A HN 0.714 nan 8.150 nan 0.000 0.447 197 V N 3.140 123.140 119.914 0.143 0.000 2.326 197 V HA 0.350 4.471 4.120 0.000 0.000 0.281 197 V C -1.043 175.106 176.094 0.092 0.000 1.015 197 V CA -0.219 62.204 62.300 0.206 0.000 0.823 197 V CB 0.472 32.340 31.823 0.076 0.000 1.009 197 V HN 0.718 nan 8.190 nan 0.000 0.436 198 F N 3.346 123.385 119.950 0.148 0.000 2.390 198 F HA 0.683 5.210 4.527 0.000 0.000 0.361 198 F C 0.978 176.852 175.800 0.123 0.000 1.124 198 F CA 0.195 58.269 58.000 0.124 0.000 1.149 198 F CB 1.277 40.348 39.000 0.119 0.000 1.160 198 F HN 0.736 nan 8.300 nan 0.000 0.501 199 G N 4.214 113.151 108.800 0.228 0.000 3.444 199 G HA2 -0.094 3.866 3.960 0.000 0.000 0.685 199 G HA3 -0.094 3.866 3.960 0.000 0.000 0.685 199 G C -0.879 174.106 174.900 0.142 0.000 1.145 199 G CA -1.117 44.094 45.100 0.185 0.000 0.973 199 G HN 0.651 nan 8.290 nan 0.000 0.525 200 L N 2.690 123.992 121.223 0.131 0.000 3.141 200 L HA 0.476 4.816 4.340 0.000 0.000 0.263 200 L C 1.547 178.476 176.870 0.098 0.000 1.312 200 L CA 0.123 55.033 54.840 0.116 0.000 1.012 200 L CB 0.342 42.494 42.059 0.155 0.000 1.408 200 L HN 0.769 nan 8.230 nan 0.000 0.559 201 G N -0.670 108.183 108.800 0.088 0.000 2.509 201 G HA2 0.349 4.309 3.960 0.000 0.000 0.269 201 G HA3 0.349 4.309 3.960 0.000 0.000 0.269 201 G C 1.056 176.000 174.900 0.073 0.000 1.416 201 G CA 0.200 45.344 45.100 0.072 0.000 1.052 201 G HN 0.233 nan 8.290 nan 0.000 0.542 202 G N -1.286 107.555 108.800 0.068 0.000 2.469 202 G HA2 -0.166 3.795 3.960 0.000 0.000 0.219 202 G HA3 -0.166 3.795 3.960 0.000 0.000 0.219 202 G C 1.563 176.512 174.900 0.082 0.000 1.150 202 G CA 1.590 46.737 45.100 0.078 0.000 0.763 202 G HN 0.418 nan 8.290 nan 0.000 0.561 203 V N 1.275 121.233 119.914 0.074 0.000 2.488 203 V HA 0.049 4.169 4.120 0.000 0.000 0.246 203 V C 3.125 179.235 176.094 0.026 0.000 1.046 203 V CA 1.554 63.888 62.300 0.057 0.000 1.053 203 V CB -0.946 30.922 31.823 0.076 0.000 0.679 203 V HN 0.421 nan 8.190 nan 0.000 0.458 204 G N 0.570 109.399 108.800 0.048 0.000 2.491 204 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 204 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 204 G C 1.596 176.498 174.900 0.003 0.000 1.180 204 G CA 1.295 46.416 45.100 0.034 0.000 0.774 204 G HN 0.457 nan 8.290 nan 0.000 0.562 205 L N 0.919 122.167 121.223 0.041 0.000 2.042 205 L HA -0.121 4.219 4.340 0.000 0.000 0.210 205 L C 3.225 180.128 176.870 0.054 0.000 1.076 205 L CA 1.538 56.412 54.840 0.057 0.000 0.749 205 L CB -0.399 41.713 42.059 0.088 0.000 0.893 205 L HN 0.220 nan 8.230 nan 0.000 0.432 206 S N -0.837 114.893 115.700 0.050 0.000 2.423 206 S HA -0.105 4.365 4.470 0.000 0.000 0.231 206 S C 2.011 176.549 174.600 -0.104 0.000 1.014 206 S CA 0.912 59.125 58.200 0.023 0.000 0.965 206 S CB -0.258 62.909 63.200 -0.055 0.000 0.785 206 S HN 0.166 nan 8.310 nan 0.000 0.495 207 V N 2.298 122.108 119.914 -0.174 0.000 2.307 207 V HA -0.115 4.005 4.120 0.000 0.000 0.245 207 V C 2.155 178.051 176.094 -0.331 0.000 1.045 207 V CA 1.390 63.466 62.300 -0.372 0.000 1.024 207 V CB -0.608 30.921 31.823 -0.490 0.000 0.651 207 V HN 0.451 nan 8.190 nan 0.000 0.449 208 I N -0.549 119.916 120.570 -0.174 0.000 2.208 208 I HA -0.343 3.827 4.170 0.000 0.000 0.245 208 I C 2.524 178.608 176.117 -0.054 0.000 1.097 208 I CA 1.894 63.131 61.300 -0.105 0.000 1.363 208 I CB -0.297 37.687 38.000 -0.026 0.000 1.051 208 I HN 0.307 nan 8.210 nan 0.000 0.413 209 M N 0.059 119.678 119.600 0.032 0.000 2.149 209 M HA -0.154 4.326 4.480 0.000 0.000 0.261 209 M C 2.280 178.618 176.300 0.063 0.000 1.064 209 M CA 2.008 57.399 55.300 0.152 0.000 1.102 209 M CB -0.799 32.031 32.600 0.384 0.000 1.369 209 M HN 0.356 nan 8.290 nan 0.000 0.408 210 G N -0.872 107.792 108.800 -0.227 0.000 2.421 210 G HA2 -0.152 3.809 3.960 0.000 0.000 0.217 210 G HA3 -0.152 3.809 3.960 0.000 0.000 0.217 210 G C 1.484 176.150 174.900 -0.390 0.000 1.143 210 G CA 0.603 45.281 45.100 -0.704 0.000 0.784 210 G HN 0.444 nan 8.290 nan 0.000 0.541 211 C N -0.000 119.134 119.300 -0.277 0.000 2.453 211 C HA 0.078 4.538 4.460 0.000 0.000 0.277 211 C C 2.736 177.667 174.990 -0.098 0.000 1.262 211 C CA 1.211 60.119 59.018 -0.183 0.000 1.718 211 C CB -0.491 27.170 27.740 -0.131 0.000 2.031 211 C HN 0.579 nan 8.230 nan 0.000 0.480 212 K N 1.346 121.714 120.400 -0.053 0.000 2.002 212 K HA -0.131 4.190 4.320 0.000 0.000 0.209 212 K C 2.078 178.685 176.600 0.012 0.000 1.048 212 K CA 1.726 58.014 56.287 0.003 0.000 0.930 212 K CB -0.380 32.142 32.500 0.038 0.000 0.714 212 K HN 0.357 nan 8.250 nan 0.000 0.438 213 A N 0.676 123.510 122.820 0.024 0.000 2.024 213 A HA -0.114 4.206 4.320 0.000 0.000 0.220 213 A C 2.157 179.736 177.584 -0.009 0.000 1.164 213 A CA 1.895 53.964 52.037 0.054 0.000 0.643 213 A CB -0.692 18.386 19.000 0.130 0.000 0.806 213 A HN 0.510 nan 8.150 nan 0.000 0.451 214 A N -2.213 120.561 122.820 -0.076 0.000 2.218 214 A HA 0.422 4.743 4.320 0.000 0.000 0.209 214 A C 1.743 179.304 177.584 -0.040 0.000 1.168 214 A CA 1.185 53.173 52.037 -0.082 0.000 0.804 214 A CB -0.674 18.231 19.000 -0.159 0.000 0.834 214 A HN 1.869 nan 8.150 nan 0.000 0.482 215 G N -1.907 106.883 108.800 -0.017 0.000 2.144 215 G HA2 0.137 4.097 3.960 0.000 0.000 0.218 215 G HA3 0.137 4.097 3.960 0.000 0.000 0.218 215 G C 0.448 175.355 174.900 0.011 0.000 0.988 215 G CA 0.172 45.274 45.100 0.004 0.000 0.659 215 G HN 1.546 nan 8.290 nan 0.000 0.522 216 A N -0.092 122.730 122.820 0.005 0.000 2.520 216 A HA 0.706 5.027 4.320 0.000 0.000 0.235 216 A C 1.654 179.260 177.584 0.038 0.000 1.065 216 A CA 1.189 53.249 52.037 0.037 0.000 0.764 216 A CB 0.451 19.479 19.000 0.045 0.000 1.002 216 A HN 1.792 nan 8.150 nan 0.000 0.502 217 A N 2.407 125.256 122.820 0.048 0.000 1.997 217 A HA 0.264 4.584 4.320 0.000 0.000 0.212 217 A C 1.125 178.730 177.584 0.035 0.000 1.178 217 A CA 0.631 52.690 52.037 0.038 0.000 0.698 217 A CB 0.131 19.154 19.000 0.039 0.000 0.842 217 A HN 0.779 nan 8.150 nan 0.000 0.458 218 R N -1.229 119.298 120.500 0.046 0.000 2.686 218 R HA 0.721 5.061 4.340 0.000 0.000 0.283 218 R C -1.784 174.541 176.300 0.042 0.000 0.978 218 R CA -0.395 55.724 56.100 0.033 0.000 0.897 218 R CB 1.934 32.250 30.300 0.028 0.000 1.192 218 R HN 0.184 nan 8.270 nan 0.000 0.457 219 I N 3.893 124.475 120.570 0.021 0.000 2.540 219 I HA 0.295 4.466 4.170 0.000 0.000 0.280 219 I C -0.806 175.302 176.117 -0.015 0.000 1.083 219 I CA -0.387 60.925 61.300 0.021 0.000 1.080 219 I CB 1.659 39.665 38.000 0.010 0.000 1.205 219 I HN 0.428 nan 8.210 nan 0.000 0.459 220 I N 5.201 125.756 120.570 -0.025 0.000 2.312 220 I HA 0.350 4.520 4.170 0.000 0.000 0.291 220 I C 1.045 177.090 176.117 -0.120 0.000 1.031 220 I CA -0.081 61.167 61.300 -0.086 0.000 1.293 220 I CB 1.181 39.123 38.000 -0.098 0.000 1.403 220 I HN 0.552 nan 8.210 nan 0.000 0.484 221 G N 5.822 114.529 108.800 -0.155 0.000 2.390 221 G HA2 0.513 4.473 3.960 0.000 0.000 0.270 221 G HA3 0.513 4.473 3.960 0.000 0.000 0.270 221 G C -0.605 174.171 174.900 -0.208 0.000 1.211 221 G CA -0.219 44.795 45.100 -0.143 0.000 0.842 221 G HN 0.370 nan 8.290 nan 0.000 0.519 222 V N 2.935 122.744 119.914 -0.175 0.000 2.540 222 V HA 0.619 4.739 4.120 0.000 0.000 0.302 222 V C -0.733 175.404 176.094 0.072 0.000 1.035 222 V CA -0.675 61.518 62.300 -0.178 0.000 0.873 222 V CB 1.979 33.456 31.823 -0.576 0.000 0.992 222 V HN 0.836 nan 8.190 nan 0.000 0.428 223 D N 2.019 122.570 120.400 0.252 0.000 2.663 223 D HA 0.330 4.970 4.640 0.000 0.000 0.233 223 D C 0.212 176.637 176.300 0.208 0.000 1.240 223 D CA -0.435 53.718 54.000 0.255 0.000 0.774 223 D CB 2.359 43.337 40.800 0.297 0.000 1.443 223 D HN 0.491 nan 8.370 nan 0.000 0.441 224 I N -0.759 119.883 120.570 0.121 0.000 3.793 224 I HA 0.307 4.477 4.170 0.000 0.000 0.315 224 I C 0.420 176.525 176.117 -0.021 0.000 1.275 224 I CA -0.079 61.266 61.300 0.076 0.000 1.214 224 I CB 0.001 38.048 38.000 0.078 0.000 1.018 224 I HN -0.062 nan 8.210 nan 0.000 0.439 225 N N 2.878 121.528 118.700 -0.084 0.000 2.626 225 N HA 0.138 4.878 4.740 0.000 0.000 0.242 225 N C 0.928 176.168 175.510 -0.449 0.000 1.005 225 N CA -0.439 52.508 53.050 -0.171 0.000 0.905 225 N CB 1.126 39.558 38.487 -0.092 0.000 1.128 225 N HN 0.365 nan 8.380 nan 0.000 0.512 226 K N 1.310 121.341 120.400 -0.614 0.000 2.218 226 K HA -0.122 4.198 4.320 0.000 0.000 0.205 226 K C 0.032 176.208 176.600 -0.707 0.000 1.046 226 K CA 1.275 56.892 56.287 -1.116 0.000 0.933 226 K CB 0.163 32.322 32.500 -0.568 0.000 0.728 226 K HN 0.207 nan 8.250 nan 0.000 0.454 227 D N 1.154 121.354 120.400 -0.333 0.000 2.378 227 D HA -0.076 4.565 4.640 0.000 0.000 0.222 227 D C 1.229 177.475 176.300 -0.089 0.000 0.980 227 D CA 0.773 54.682 54.000 -0.153 0.000 0.907 227 D CB 0.142 40.890 40.800 -0.087 0.000 0.899 227 D HN 0.299 nan 8.370 nan 0.000 0.527 228 K N -0.093 120.230 120.400 -0.130 0.000 2.361 228 K HA 0.032 4.352 4.320 0.000 0.000 0.196 228 K C 1.681 178.410 176.600 0.215 0.000 1.039 228 K CA -0.030 56.285 56.287 0.047 0.000 1.001 228 K CB -0.115 32.430 32.500 0.075 0.000 0.795 228 K HN 0.132 nan 8.250 nan 0.000 0.495 229 F N 1.990 121.956 119.950 0.026 0.000 2.120 229 F HA -0.170 4.358 4.527 0.000 0.000 0.300 229 F C 2.510 178.324 175.800 0.023 0.000 1.095 229 F CA 0.667 58.681 58.000 0.023 0.000 1.249 229 F CB -1.434 37.579 39.000 0.021 0.000 0.995 229 F HN 0.007 nan 8.300 nan 0.000 0.480 230 A N 0.199 123.148 122.820 0.215 0.000 1.851 230 A HA -0.277 4.044 4.320 0.000 0.000 0.216 230 A C 2.262 179.906 177.584 0.099 0.000 1.195 230 A CA 2.294 54.407 52.037 0.127 0.000 0.622 230 A CB -0.814 18.239 19.000 0.088 0.000 0.831 230 A HN 0.242 nan 8.150 nan 0.000 0.444 231 K N 0.326 120.783 120.400 0.095 0.000 2.103 231 K HA -0.011 4.309 4.320 0.000 0.000 0.207 231 K C 1.915 178.567 176.600 0.085 0.000 1.048 231 K CA 1.813 58.148 56.287 0.081 0.000 0.930 231 K CB -0.681 31.864 32.500 0.075 0.000 0.716 231 K HN 0.340 nan 8.250 nan 0.000 0.444 232 A N 0.814 123.698 122.820 0.106 0.000 1.883 232 A HA -0.211 4.109 4.320 0.000 0.000 0.217 232 A C 2.055 179.672 177.584 0.055 0.000 1.186 232 A CA 2.158 54.246 52.037 0.085 0.000 0.624 232 A CB -0.558 18.505 19.000 0.106 0.000 0.822 232 A HN 0.405 nan 8.150 nan 0.000 0.444 233 K N -0.092 120.341 120.400 0.055 0.000 2.057 233 K HA -0.146 4.174 4.320 0.000 0.000 0.207 233 K C 1.921 178.546 176.600 0.042 0.000 1.049 233 K CA 1.672 57.979 56.287 0.033 0.000 0.931 233 K CB -0.215 32.303 32.500 0.031 0.000 0.714 233 K HN 0.691 nan 8.250 nan 0.000 0.440 234 E N 0.366 120.598 120.200 0.052 0.000 2.130 234 E HA -0.182 4.168 4.350 0.000 0.000 0.196 234 E C 1.727 178.361 176.600 0.056 0.000 0.998 234 E CA 1.652 58.082 56.400 0.050 0.000 0.806 234 E CB -0.217 29.514 29.700 0.052 0.000 0.738 234 E HN 0.303 nan 8.360 nan 0.000 0.459 235 V N -3.070 116.883 119.914 0.065 0.000 3.623 235 V HA 0.415 4.535 4.120 0.000 0.000 0.271 235 V C 1.195 177.328 176.094 0.065 0.000 1.248 235 V CA 0.697 63.044 62.300 0.077 0.000 1.156 235 V CB 0.217 32.099 31.823 0.099 0.000 0.870 235 V HN 0.325 nan 8.190 nan 0.000 0.453 236 G N -0.668 108.159 108.800 0.045 0.000 2.977 236 G HA2 0.130 4.090 3.960 0.000 0.000 0.211 236 G HA3 0.130 4.090 3.960 0.000 0.000 0.211 236 G C 0.462 175.371 174.900 0.016 0.000 0.994 236 G CA 0.008 45.128 45.100 0.034 0.000 0.795 236 G HN 1.300 nan 8.290 nan 0.000 0.518 237 A N 1.205 124.031 122.820 0.009 0.000 2.511 237 A HA 0.542 4.862 4.320 0.000 0.000 0.242 237 A C 1.639 179.213 177.584 -0.018 0.000 1.069 237 A CA 1.657 53.685 52.037 -0.014 0.000 0.763 237 A CB 0.281 19.260 19.000 -0.035 0.000 1.001 237 A HN 1.259 nan 8.150 nan 0.000 0.498 238 T N -0.260 114.280 114.554 -0.023 0.000 3.051 238 T HA 0.270 4.620 4.350 0.000 0.000 0.255 238 T C 0.436 175.111 174.700 -0.041 0.000 1.085 238 T CA 0.934 63.022 62.100 -0.020 0.000 1.109 238 T CB -0.031 68.833 68.868 -0.007 0.000 0.921 238 T HN 0.725 nan 8.240 nan 0.000 0.488 239 E N -1.143 119.013 120.200 -0.074 0.000 2.412 239 E HA 0.600 4.950 4.350 0.000 0.000 0.279 239 E C -1.844 174.629 176.600 -0.211 0.000 0.984 239 E CA -0.983 55.350 56.400 -0.112 0.000 0.788 239 E CB 2.453 32.100 29.700 -0.089 0.000 1.277 239 E HN 0.165 nan 8.360 nan 0.000 0.455 240 C N 1.575 120.667 119.300 -0.345 0.000 2.609 240 C HA 0.706 5.166 4.460 0.000 0.000 0.313 240 C C -0.864 173.740 174.990 -0.643 0.000 1.175 240 C CA -0.685 57.929 59.018 -0.673 0.000 1.434 240 C CB 0.941 27.836 27.740 -1.408 0.000 2.005 240 C HN 0.511 nan 8.230 nan 0.000 0.471 241 V N 1.255 120.899 119.914 -0.450 0.000 2.735 241 V HA 0.737 4.857 4.120 0.000 0.000 0.310 241 V C -0.852 175.349 176.094 0.179 0.000 1.061 241 V CA -0.484 61.779 62.300 -0.063 0.000 0.913 241 V CB 1.987 33.798 31.823 -0.019 0.000 1.005 241 V HN 0.816 nan 8.190 nan 0.000 0.428 242 N N 3.830 122.783 118.700 0.421 0.000 2.443 242 N HA 0.553 5.293 4.740 0.000 0.000 0.269 242 N C -2.012 173.718 175.510 0.367 0.000 0.985 242 N CA -2.403 50.906 53.050 0.430 0.000 0.921 242 N CB 2.377 41.106 38.487 0.404 0.000 1.195 242 N HN 0.327 nan 8.380 nan 0.000 0.492 243 P HA -0.155 nan 4.420 nan 0.000 0.217 243 P C 0.686 178.143 177.300 0.261 0.000 1.148 243 P CA 1.421 64.678 63.100 0.262 0.000 0.828 243 P CB 0.367 32.173 31.700 0.176 0.000 0.783 244 Q N -1.101 118.810 119.800 0.185 0.000 2.369 244 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 244 Q C 1.099 177.145 176.000 0.077 0.000 0.963 244 Q CA 0.828 56.700 55.803 0.115 0.000 0.894 244 Q CB -0.322 28.462 28.738 0.077 0.000 0.965 244 Q HN 0.309 nan 8.270 nan 0.000 0.475 245 D N -0.854 119.584 120.400 0.064 0.000 2.323 245 D HA -0.024 4.616 4.640 0.000 0.000 0.209 245 D C -0.368 175.743 176.300 -0.315 0.000 0.973 245 D CA 0.722 54.638 54.000 -0.141 0.000 0.874 245 D CB 0.227 40.870 40.800 -0.262 0.000 0.930 245 D HN 0.149 nan 8.370 nan 0.000 0.521 246 Y N 0.090 120.413 120.300 0.038 0.000 2.457 246 Y HA 0.319 4.869 4.550 0.000 0.000 0.333 246 Y C 1.610 177.526 175.900 0.027 0.000 1.119 246 Y CA -0.738 57.380 58.100 0.030 0.000 1.143 246 Y CB 1.559 40.036 38.460 0.029 0.000 1.230 246 Y HN -0.420 nan 8.280 nan 0.000 0.469 247 K N 0.860 121.368 120.400 0.180 0.000 2.323 247 K HA 0.050 4.370 4.320 0.000 0.000 0.197 247 K C -0.129 176.532 176.600 0.102 0.000 1.043 247 K CA 0.429 56.779 56.287 0.106 0.000 0.997 247 K CB 0.292 32.832 32.500 0.067 0.000 0.807 247 K HN 0.584 nan 8.250 nan 0.000 0.497 248 K N 1.705 122.178 120.400 0.121 0.000 2.118 248 K HA 0.365 4.685 4.320 0.000 0.000 0.254 248 K C -2.877 173.756 176.600 0.055 0.000 0.961 248 K CA -2.328 54.001 56.287 0.069 0.000 0.876 248 K CB 0.646 33.175 32.500 0.047 0.000 1.077 248 K HN -0.324 nan 8.250 nan 0.000 0.440 249 P HA -0.086 nan 4.420 nan 0.000 0.263 249 P C 0.530 177.825 177.300 -0.009 0.000 1.175 249 P CA -0.176 62.937 63.100 0.022 0.000 0.761 249 P CB 0.260 31.967 31.700 0.011 0.000 0.794 250 I N 3.011 123.586 120.570 0.007 0.000 2.423 250 I HA -0.266 3.905 4.170 0.000 0.000 0.254 250 I C 2.084 178.187 176.117 -0.023 0.000 1.151 250 I CA 1.529 62.802 61.300 -0.044 0.000 1.421 250 I CB -0.658 37.367 38.000 0.043 0.000 1.079 250 I HN 0.408 nan 8.210 nan 0.000 0.431 251 Q N -0.082 119.734 119.800 0.026 0.000 2.167 251 Q HA -0.223 4.118 4.340 0.000 0.000 0.202 251 Q C 1.753 177.730 176.000 -0.037 0.000 0.970 251 Q CA 1.671 57.484 55.803 0.017 0.000 0.855 251 Q CB -0.691 28.043 28.738 -0.006 0.000 0.911 251 Q HN 0.598 nan 8.270 nan 0.000 0.438 252 E N 0.974 121.144 120.200 -0.049 0.000 2.047 252 E HA -0.113 4.237 4.350 0.000 0.000 0.191 252 E C 2.293 178.842 176.600 -0.085 0.000 0.987 252 E CA 1.400 57.765 56.400 -0.057 0.000 0.799 252 E CB -0.019 29.656 29.700 -0.041 0.000 0.752 252 E HN 0.150 nan 8.360 nan 0.000 0.449 253 V N 1.586 121.414 119.914 -0.144 0.000 2.252 253 V HA -0.291 3.829 4.120 0.000 0.000 0.249 253 V C 2.354 178.344 176.094 -0.173 0.000 1.056 253 V CA 1.715 63.877 62.300 -0.231 0.000 1.022 253 V CB -0.535 30.949 31.823 -0.564 0.000 0.641 253 V HN 0.241 nan 8.190 nan 0.000 0.445 254 L N -0.460 120.674 121.223 -0.148 0.000 2.131 254 L HA -0.157 4.183 4.340 0.000 0.000 0.210 254 L C 2.600 179.430 176.870 -0.066 0.000 1.092 254 L CA 1.848 56.628 54.840 -0.099 0.000 0.759 254 L CB -0.966 41.053 42.059 -0.066 0.000 0.903 254 L HN 0.341 nan 8.230 nan 0.000 0.435 255 T N -0.702 113.814 114.554 -0.062 0.000 2.708 255 T HA -0.174 4.176 4.350 0.000 0.000 0.266 255 T C 1.736 176.405 174.700 -0.050 0.000 1.037 255 T CA 1.459 63.524 62.100 -0.058 0.000 1.146 255 T CB -0.143 68.688 68.868 -0.062 0.000 0.865 255 T HN 0.417 nan 8.240 nan 0.000 0.435 256 E N 1.011 121.181 120.200 -0.050 0.000 2.031 256 E HA -0.092 4.258 4.350 0.000 0.000 0.193 256 E C 2.292 178.873 176.600 -0.032 0.000 0.994 256 E CA 1.160 57.538 56.400 -0.036 0.000 0.800 256 E CB -0.311 29.370 29.700 -0.031 0.000 0.752 256 E HN 0.472 nan 8.360 nan 0.000 0.447 257 M N 0.931 120.506 119.600 -0.042 0.000 2.144 257 M HA -0.155 4.325 4.480 0.000 0.000 0.260 257 M C 2.169 178.455 176.300 -0.023 0.000 1.067 257 M CA 1.617 56.898 55.300 -0.033 0.000 1.095 257 M CB -0.327 32.243 32.600 -0.050 0.000 1.365 257 M HN 0.047 nan 8.290 nan 0.000 0.406 258 S N -0.975 114.709 115.700 -0.026 0.000 2.605 258 S HA 0.162 4.632 4.470 0.000 0.000 0.217 258 S C 0.109 174.703 174.600 -0.010 0.000 0.958 258 S CA -0.288 57.905 58.200 -0.013 0.000 0.919 258 S CB -0.767 62.423 63.200 -0.016 0.000 0.780 258 S HN 0.617 nan 8.310 nan 0.000 0.507 259 N N 1.243 119.934 118.700 -0.016 0.000 2.708 259 N HA -0.124 4.617 4.740 0.000 0.000 0.255 259 N C 0.583 176.082 175.510 -0.019 0.000 1.046 259 N CA 0.216 53.258 53.050 -0.013 0.000 0.715 259 N CB -1.493 36.993 38.487 -0.001 0.000 0.895 259 N HN 0.798 nan 8.380 nan 0.000 0.545 260 G N -1.713 107.064 108.800 -0.038 0.000 2.192 260 G HA2 0.328 4.288 3.960 0.000 0.000 0.193 260 G HA3 0.328 4.288 3.960 0.000 0.000 0.193 260 G C 0.354 175.198 174.900 -0.094 0.000 0.999 260 G CA 0.000 45.064 45.100 -0.060 0.000 0.659 260 G HN 1.473 nan 8.290 nan 0.000 0.503 261 G N -1.747 107.005 108.800 -0.080 0.000 2.535 261 G HA2 0.516 4.476 3.960 0.000 0.000 0.662 261 G HA3 0.516 4.476 3.960 0.000 0.000 0.662 261 G C -0.020 174.833 174.900 -0.078 0.000 1.417 261 G CA 0.219 45.256 45.100 -0.104 0.000 0.866 261 G HN 1.884 nan 8.290 nan 0.000 0.647 262 V N -0.774 119.104 119.914 -0.060 0.000 3.214 262 V HA 0.597 4.717 4.120 0.000 0.000 0.306 262 V C 1.048 177.096 176.094 -0.078 0.000 1.078 262 V CA 0.667 62.952 62.300 -0.025 0.000 1.077 262 V CB 1.463 33.300 31.823 0.023 0.000 1.121 262 V HN 0.724 nan 8.190 nan 0.000 0.468 263 D N 0.195 120.552 120.400 -0.070 0.000 2.183 263 D HA 0.107 4.748 4.640 0.000 0.000 0.205 263 D C -0.178 175.640 176.300 -0.803 0.000 0.962 263 D CA 1.685 55.489 54.000 -0.327 0.000 0.849 263 D CB 0.199 40.789 40.800 -0.350 0.000 0.978 263 D HN 0.529 nan 8.370 nan 0.000 0.488 264 F N 0.472 120.426 119.950 0.006 0.000 2.539 264 F HA 0.244 4.771 4.527 0.000 0.000 0.318 264 F C 0.098 175.814 175.800 -0.141 0.000 1.135 264 F CA -0.978 56.957 58.000 -0.109 0.000 0.915 264 F CB 2.073 41.074 39.000 0.001 0.000 1.176 264 F HN -0.310 nan 8.300 nan 0.000 0.440 265 S N 1.793 117.390 115.700 -0.170 0.000 2.568 265 S HA 0.883 5.353 4.470 0.000 0.000 0.293 265 S C -1.373 173.042 174.600 -0.309 0.000 1.089 265 S CA -0.734 57.463 58.200 -0.005 0.000 0.945 265 S CB 1.930 65.198 63.200 0.113 0.000 1.077 265 S HN 0.319 nan 8.310 nan 0.000 0.485 266 F N 0.580 120.682 119.950 0.253 0.000 2.557 266 F HA 0.491 5.018 4.527 0.000 0.000 0.316 266 F C -0.022 175.914 175.800 0.226 0.000 1.141 266 F CA -0.553 57.566 58.000 0.198 0.000 0.922 266 F CB 2.019 41.108 39.000 0.150 0.000 1.194 266 F HN 0.618 nan 8.300 nan 0.000 0.443 267 E N 3.113 123.477 120.200 0.273 0.000 2.109 267 E HA 0.440 4.790 4.350 0.000 0.000 0.278 267 E C -0.986 175.742 176.600 0.213 0.000 0.954 267 E CA -0.241 56.272 56.400 0.188 0.000 0.779 267 E CB 1.627 31.351 29.700 0.041 0.000 1.093 267 E HN 0.481 nan 8.360 nan 0.000 0.401 268 V N 6.851 126.906 119.914 0.235 0.000 2.727 268 V HA 0.249 4.370 4.120 0.000 0.000 0.336 268 V C 0.787 176.985 176.094 0.174 0.000 1.228 268 V CA -0.078 62.334 62.300 0.187 0.000 1.270 268 V CB -0.502 31.422 31.823 0.168 0.000 1.486 268 V HN 0.623 nan 8.190 nan 0.000 0.638 269 I N 0.344 121.014 120.570 0.168 0.000 3.664 269 I HA 0.604 4.774 4.170 0.000 0.000 0.251 269 I C 1.462 177.674 176.117 0.158 0.000 1.134 269 I CA 0.620 62.017 61.300 0.161 0.000 1.520 269 I CB 0.618 38.717 38.000 0.165 0.000 1.638 269 I HN 0.423 nan 8.210 nan 0.000 0.431 270 G N 2.521 111.392 108.800 0.118 0.000 2.462 270 G HA2 -0.082 3.878 3.960 0.000 0.000 0.124 270 G HA3 -0.082 3.878 3.960 0.000 0.000 0.124 270 G C -0.356 174.570 174.900 0.044 0.000 1.062 270 G CA -0.701 44.450 45.100 0.085 0.000 0.764 270 G HN 0.203 nan 8.290 nan 0.000 0.485 271 R N -0.519 120.008 120.500 0.045 0.000 2.686 271 R HA 0.603 4.943 4.340 0.000 0.000 0.283 271 R C 1.451 177.763 176.300 0.019 0.000 0.978 271 R CA -0.993 55.126 56.100 0.030 0.000 0.897 271 R CB 1.466 31.794 30.300 0.046 0.000 1.192 271 R HN 0.092 nan 8.270 nan 0.000 0.457 272 L N 1.506 122.738 121.223 0.014 0.000 2.017 272 L HA -0.245 4.095 4.340 0.000 0.000 0.208 272 L C 1.961 178.846 176.870 0.025 0.000 1.073 272 L CA 1.648 56.501 54.840 0.022 0.000 0.745 272 L CB -0.416 41.653 42.059 0.016 0.000 0.894 272 L HN 0.763 nan 8.230 nan 0.000 0.432 273 D N -0.456 119.952 120.400 0.013 0.000 2.117 273 D HA -0.204 4.436 4.640 0.000 0.000 0.197 273 D C 1.857 178.136 176.300 -0.035 0.000 0.987 273 D CA 2.097 56.097 54.000 -0.001 0.000 0.829 273 D CB -0.885 39.922 40.800 0.011 0.000 0.961 273 D HN 0.374 nan 8.370 nan 0.000 0.460 274 T N -1.796 112.731 114.554 -0.045 0.000 2.951 274 T HA -0.004 4.346 4.350 0.000 0.000 0.268 274 T C 2.231 176.770 174.700 -0.269 0.000 1.073 274 T CA 0.825 62.828 62.100 -0.163 0.000 1.134 274 T CB -0.362 68.462 68.868 -0.073 0.000 0.884 274 T HN 0.089 nan 8.240 nan 0.000 0.479 275 M N 0.930 120.481 119.600 -0.083 0.000 2.067 275 M HA -0.057 4.423 4.480 0.000 0.000 0.260 275 M C 2.476 178.787 176.300 0.018 0.000 1.069 275 M CA 1.424 56.749 55.300 0.042 0.000 1.117 275 M CB -0.522 32.176 32.600 0.163 0.000 1.334 275 M HN 0.139 nan 8.290 nan 0.000 0.407 276 V N -0.468 119.439 119.914 -0.012 0.000 2.295 276 V HA -0.252 3.869 4.120 0.000 0.000 0.246 276 V C 2.279 178.236 176.094 -0.228 0.000 1.049 276 V CA 2.256 64.479 62.300 -0.127 0.000 1.024 276 V CB -1.278 30.504 31.823 -0.068 0.000 0.648 276 V HN 0.498 nan 8.190 nan 0.000 0.447 277 T N 0.506 114.931 114.554 -0.214 0.000 2.720 277 T HA -0.175 4.175 4.350 0.000 0.000 0.268 277 T C 2.067 176.570 174.700 -0.329 0.000 1.037 277 T CA 1.778 63.745 62.100 -0.223 0.000 1.144 277 T CB -0.447 68.311 68.868 -0.183 0.000 0.864 277 T HN 0.583 nan 8.240 nan 0.000 0.444 278 A N 0.913 123.364 122.820 -0.615 0.000 1.933 278 A HA 0.004 4.324 4.320 0.000 0.000 0.218 278 A C 2.227 179.643 177.584 -0.281 0.000 1.175 278 A CA 1.245 52.939 52.037 -0.572 0.000 0.628 278 A CB -0.704 17.875 19.000 -0.701 0.000 0.814 278 A HN 0.439 nan 8.150 nan 0.000 0.444 279 L N -0.023 120.979 121.223 -0.368 0.000 2.056 279 L HA -0.093 4.248 4.340 0.000 0.000 0.207 279 L C 2.491 179.141 176.870 -0.366 0.000 1.078 279 L CA 2.550 57.085 54.840 -0.507 0.000 0.749 279 L CB -0.494 40.940 42.059 -1.042 0.000 0.901 279 L HN 0.283 nan 8.230 nan 0.000 0.433 280 S N -0.828 114.690 115.700 -0.304 0.000 2.382 280 S HA -0.245 4.226 4.470 0.000 0.000 0.228 280 S C 2.160 176.668 174.600 -0.153 0.000 1.027 280 S CA 1.329 59.398 58.200 -0.218 0.000 0.991 280 S CB -1.194 61.907 63.200 -0.165 0.000 0.823 280 S HN 0.823 nan 8.310 nan 0.000 0.469 281 C N 2.125 121.365 119.300 -0.101 0.000 2.456 281 C HA 0.221 4.681 4.460 0.000 0.000 0.279 281 C C 1.667 176.613 174.990 -0.073 0.000 1.427 281 C CA -0.979 58.016 59.018 -0.039 0.000 1.778 281 C CB -2.288 25.508 27.740 0.092 0.000 1.842 281 C HN 0.693 nan 8.230 nan 0.000 0.531 282 C N 1.614 120.838 119.300 -0.127 0.000 2.539 282 C HA 0.384 4.844 4.460 0.000 0.000 0.392 282 C C 0.638 175.494 174.990 -0.223 0.000 1.269 282 C CA -0.594 58.326 59.018 -0.163 0.000 2.250 282 C CB 0.039 27.669 27.740 -0.182 0.000 2.584 282 C HN 0.683 nan 8.230 nan 0.000 0.589 283 Q N 2.295 121.926 119.800 -0.281 0.000 2.269 283 Q HA -0.048 4.292 4.340 0.000 0.000 0.300 283 Q C 1.530 177.271 176.000 -0.431 0.000 1.070 283 Q CA 1.170 56.724 55.803 -0.414 0.000 0.957 283 Q CB 0.608 28.934 28.738 -0.686 0.000 1.131 283 Q HN 1.057 nan 8.270 nan 0.000 0.377 284 E N 3.442 123.439 120.200 -0.338 0.000 2.219 284 E HA -0.238 4.112 4.350 0.000 0.000 0.198 284 E C 0.870 177.310 176.600 -0.266 0.000 0.998 284 E CA 1.511 57.752 56.400 -0.267 0.000 0.818 284 E CB 0.022 29.604 29.700 -0.196 0.000 0.741 284 E HN 0.592 nan 8.360 nan 0.000 0.477 285 A N 0.223 122.827 122.820 -0.359 0.000 2.014 285 A HA 0.064 4.384 4.320 0.000 0.000 0.210 285 A C 1.048 178.544 177.584 -0.146 0.000 1.188 285 A CA 0.675 52.577 52.037 -0.226 0.000 0.731 285 A CB -0.098 18.826 19.000 -0.127 0.000 0.858 285 A HN 0.555 nan 8.150 nan 0.000 0.464 286 Y N -2.981 117.254 120.300 -0.108 0.000 2.825 286 Y HA 0.526 5.076 4.550 0.000 0.000 0.259 286 Y C 0.663 176.448 175.900 -0.192 0.000 1.113 286 Y CA -1.306 56.720 58.100 -0.124 0.000 1.241 286 Y CB -0.907 37.488 38.460 -0.109 0.000 1.331 286 Y HN 0.092 nan 8.280 nan 0.000 0.570 287 G N 1.230 109.879 108.800 -0.253 0.000 2.544 287 G HA2 0.442 4.402 3.960 0.000 0.000 0.242 287 G HA3 0.442 4.402 3.960 0.000 0.000 0.242 287 G C -0.957 173.819 174.900 -0.208 0.000 1.247 287 G CA -0.108 44.836 45.100 -0.261 0.000 0.840 287 G HN 0.119 nan 8.290 nan 0.000 0.578 288 V N 0.428 120.183 119.914 -0.264 0.000 2.588 288 V HA 0.614 4.735 4.120 0.000 0.000 0.304 288 V C -0.059 175.958 176.094 -0.128 0.000 1.042 288 V CA -0.698 61.525 62.300 -0.130 0.000 0.877 288 V CB 1.837 33.660 31.823 0.000 0.000 0.996 288 V HN 0.842 nan 8.190 nan 0.000 0.425 289 S N 3.766 119.423 115.700 -0.073 0.000 2.532 289 S HA 0.771 5.241 4.470 0.000 0.000 0.299 289 S C -1.107 173.530 174.600 0.062 0.000 1.105 289 S CA -0.438 57.716 58.200 -0.077 0.000 1.018 289 S CB 1.660 64.800 63.200 -0.101 0.000 1.021 289 S HN 0.470 nan 8.310 nan 0.000 0.483 290 V N 6.394 126.257 119.914 -0.085 0.000 2.384 290 V HA 0.496 4.616 4.120 0.000 0.000 0.287 290 V C -0.214 175.939 176.094 0.097 0.000 1.020 290 V CA -0.640 61.664 62.300 0.006 0.000 0.850 290 V CB 1.355 33.171 31.823 -0.011 0.000 0.987 290 V HN 0.836 nan 8.190 nan 0.000 0.436 291 I N 4.866 125.468 120.570 0.053 0.000 2.342 291 I HA 0.274 4.444 4.170 0.000 0.000 0.291 291 I C 0.687 176.833 176.117 0.048 0.000 1.010 291 I CA 0.076 61.401 61.300 0.041 0.000 1.308 291 I CB 1.612 39.565 38.000 -0.079 0.000 1.400 291 I HN 0.396 nan 8.210 nan 0.000 0.488 292 V N 4.726 124.698 119.914 0.097 0.000 3.219 292 V HA 0.187 4.307 4.120 0.000 0.000 0.240 292 V C 1.229 177.376 176.094 0.090 0.000 1.222 292 V CA 0.254 62.614 62.300 0.100 0.000 1.181 292 V CB 0.218 32.126 31.823 0.140 0.000 0.941 292 V HN 0.851 nan 8.190 nan 0.000 0.471 293 G N 0.799 109.658 108.800 0.099 0.000 2.491 293 G HA2 0.372 4.332 3.960 0.000 0.000 0.242 293 G HA3 0.372 4.332 3.960 0.000 0.000 0.242 293 G C -0.560 174.381 174.900 0.068 0.000 1.266 293 G CA 0.079 45.243 45.100 0.107 0.000 0.844 293 G HN 0.112 nan 8.290 nan 0.000 0.571 294 V N 5.240 125.214 119.914 0.100 0.000 2.370 294 V HA 0.335 4.455 4.120 0.000 0.000 0.279 294 V C -1.555 174.500 176.094 -0.065 0.000 1.029 294 V CA -1.171 61.146 62.300 0.028 0.000 0.870 294 V CB 1.492 33.364 31.823 0.083 0.000 0.984 294 V HN 0.703 nan 8.190 nan 0.000 0.451 295 P HA 0.445 nan 4.420 nan 0.000 0.280 295 P C -2.900 174.319 177.300 -0.135 0.000 1.272 295 P CA -2.504 60.540 63.100 -0.094 0.000 0.819 295 P CB 0.244 31.911 31.700 -0.055 0.000 1.122 296 P HA 0.053 nan 4.420 nan 0.000 0.264 296 P C -0.271 176.987 177.300 -0.070 0.000 1.193 296 P CA 0.404 63.444 63.100 -0.101 0.000 0.763 296 P CB -0.267 31.394 31.700 -0.065 0.000 0.810 297 D N 2.563 122.926 120.400 -0.062 0.000 2.583 297 D HA -0.056 4.584 4.640 0.000 0.000 0.232 297 D C 0.132 176.415 176.300 -0.029 0.000 1.128 297 D CA 1.236 55.212 54.000 -0.039 0.000 0.859 297 D CB -0.013 40.771 40.800 -0.026 0.000 1.169 297 D HN 0.318 nan 8.370 nan 0.000 0.481 298 S N 0.388 116.072 115.700 -0.026 0.000 3.380 298 S HA -0.259 4.211 4.470 0.000 0.000 0.300 298 S C -0.140 174.447 174.600 -0.022 0.000 1.255 298 S CA 0.670 58.857 58.200 -0.021 0.000 0.963 298 S CB -1.375 61.816 63.200 -0.014 0.000 1.106 298 S HN 0.724 nan 8.310 nan 0.000 0.629 299 Q N 0.633 120.417 119.800 -0.027 0.000 2.245 299 Q HA 0.501 4.841 4.340 0.000 0.000 0.256 299 Q C -0.338 175.649 176.000 -0.022 0.000 0.942 299 Q CA -0.684 55.106 55.803 -0.021 0.000 0.896 299 Q CB 0.763 29.489 28.738 -0.020 0.000 1.272 299 Q HN 0.216 nan 8.270 nan 0.000 0.442 300 N N 1.235 119.927 118.700 -0.014 0.000 2.487 300 N HA 0.398 5.138 4.740 0.000 0.000 0.292 300 N C -1.014 174.498 175.510 0.003 0.000 1.108 300 N CA -0.517 52.526 53.050 -0.010 0.000 0.956 300 N CB 0.928 39.412 38.487 -0.006 0.000 1.176 300 N HN 0.357 nan 8.380 nan 0.000 0.484 301 L N -1.403 119.827 121.223 0.013 0.000 2.358 301 L HA 0.778 5.119 4.340 0.000 0.000 0.268 301 L C 0.288 177.187 176.870 0.049 0.000 1.032 301 L CA -0.585 54.279 54.840 0.040 0.000 0.805 301 L CB 1.092 43.197 42.059 0.078 0.000 1.253 301 L HN 0.279 nan 8.230 nan 0.000 0.452 302 S N 1.309 117.038 115.700 0.049 0.000 2.478 302 S HA 0.896 5.366 4.470 0.000 0.000 0.312 302 S C -0.624 174.001 174.600 0.041 0.000 1.094 302 S CA -0.598 57.625 58.200 0.038 0.000 1.081 302 S CB 0.572 63.784 63.200 0.019 0.000 1.007 302 S HN 0.814 nan 8.310 nan 0.000 0.475 303 M N 3.305 122.930 119.600 0.042 0.000 2.578 303 M HA 0.604 5.084 4.480 0.000 0.000 0.276 303 M C -1.244 175.051 176.300 -0.008 0.000 1.245 303 M CA -0.792 54.513 55.300 0.008 0.000 0.871 303 M CB 1.149 33.764 32.600 0.025 0.000 1.722 303 M HN 0.358 nan 8.290 nan 0.000 0.473 304 N N 2.081 120.755 118.700 -0.044 0.000 2.422 304 N HA 0.481 5.221 4.740 0.000 0.000 0.266 304 N C -2.093 173.385 175.510 -0.053 0.000 1.007 304 N CA -1.993 51.032 53.050 -0.042 0.000 0.941 304 N CB 1.406 39.862 38.487 -0.051 0.000 1.115 304 N HN 0.552 nan 8.380 nan 0.000 0.492 305 P HA -0.121 nan 4.420 nan 0.000 0.228 305 P C 1.245 178.521 177.300 -0.041 0.000 1.151 305 P CA 0.642 63.730 63.100 -0.020 0.000 0.770 305 P CB 0.246 31.946 31.700 0.001 0.000 0.786 306 M N -0.567 119.002 119.600 -0.051 0.000 2.374 306 M HA -0.026 4.454 4.480 0.000 0.000 0.264 306 M C 1.776 178.025 176.300 -0.086 0.000 1.067 306 M CA 1.389 56.654 55.300 -0.059 0.000 1.103 306 M CB -1.271 31.297 32.600 -0.054 0.000 1.402 306 M HN -0.185 nan 8.290 nan 0.000 0.444 307 L N -1.183 119.971 121.223 -0.114 0.000 2.191 307 L HA -0.183 4.157 4.340 0.000 0.000 0.212 307 L C 1.939 178.713 176.870 -0.159 0.000 1.103 307 L CA 0.863 55.605 54.840 -0.164 0.000 0.769 307 L CB -0.554 41.361 42.059 -0.240 0.000 0.908 307 L HN 0.355 nan 8.230 nan 0.000 0.438 308 L N -1.664 119.493 121.223 -0.111 0.000 2.253 308 L HA -0.079 4.261 4.340 0.000 0.000 0.205 308 L C 2.291 179.130 176.870 -0.052 0.000 1.078 308 L CA 0.133 54.929 54.840 -0.072 0.000 0.805 308 L CB -0.214 41.837 42.059 -0.013 0.000 0.963 308 L HN 0.134 nan 8.230 nan 0.000 0.459 309 L N 0.283 121.479 121.223 -0.046 0.000 2.187 309 L HA -0.192 4.148 4.340 0.000 0.000 0.213 309 L C 2.673 179.517 176.870 -0.043 0.000 1.100 309 L CA 1.792 56.611 54.840 -0.035 0.000 0.765 309 L CB -0.336 41.706 42.059 -0.029 0.000 0.904 309 L HN 0.306 nan 8.230 nan 0.000 0.437 310 S N -1.551 114.111 115.700 -0.063 0.000 2.447 310 S HA 0.149 4.619 4.470 0.000 0.000 0.233 310 S C 1.560 176.119 174.600 -0.068 0.000 1.006 310 S CA 0.620 58.779 58.200 -0.070 0.000 0.957 310 S CB -0.091 63.053 63.200 -0.094 0.000 0.773 310 S HN 0.609 nan 8.310 nan 0.000 0.507 311 G N 0.512 109.272 108.800 -0.066 0.000 2.370 311 G HA2 -0.107 3.853 3.960 0.000 0.000 0.174 311 G HA3 -0.107 3.853 3.960 0.000 0.000 0.174 311 G C 0.081 174.942 174.900 -0.065 0.000 1.002 311 G CA -0.695 44.376 45.100 -0.049 0.000 0.730 311 G HN 0.397 nan 8.290 nan 0.000 0.497 312 R N 0.597 121.036 120.500 -0.102 0.000 2.811 312 R HA 0.455 4.795 4.340 0.000 0.000 0.265 312 R C -0.312 175.954 176.300 -0.056 0.000 1.026 312 R CA 0.894 56.923 56.100 -0.117 0.000 1.142 312 R CB 0.300 30.491 30.300 -0.181 0.000 1.027 312 R HN 0.124 nan 8.270 nan 0.000 0.465 313 T N 1.767 116.298 114.554 -0.039 0.000 2.792 313 T HA 0.230 4.580 4.350 0.000 0.000 0.280 313 T C -1.355 173.410 174.700 0.108 0.000 0.990 313 T CA -0.462 61.659 62.100 0.035 0.000 0.960 313 T CB 0.777 69.666 68.868 0.035 0.000 0.939 313 T HN 0.370 nan 8.240 nan 0.000 0.439 314 W N 5.730 126.995 121.300 -0.059 0.000 2.587 314 W HA 0.616 5.276 4.660 0.000 0.000 0.324 314 W C -0.538 175.947 176.519 -0.057 0.000 1.040 314 W CA -1.567 55.737 57.345 -0.068 0.000 1.222 314 W CB 1.005 30.425 29.460 -0.068 0.000 1.381 314 W HN 0.668 nan 8.180 nan 0.000 0.483 315 K N 3.582 124.051 120.400 0.114 0.000 2.499 315 K HA 0.921 5.241 4.320 0.000 0.000 0.277 315 K C -0.696 175.834 176.600 -0.117 0.000 1.025 315 K CA -1.007 55.247 56.287 -0.054 0.000 0.900 315 K CB 1.769 34.264 32.500 -0.009 0.000 1.494 315 K HN 0.527 nan 8.250 nan 0.000 0.442 316 G N -0.662 108.057 108.800 -0.135 0.000 2.725 316 G HA2 0.815 4.775 3.960 0.000 0.000 0.288 316 G HA3 0.815 4.775 3.960 0.000 0.000 0.288 316 G C -1.742 173.098 174.900 -0.100 0.000 1.399 316 G CA -0.581 44.443 45.100 -0.127 0.000 0.859 316 G HN 0.827 nan 8.290 nan 0.000 0.479 317 A N -0.577 122.194 122.820 -0.083 0.000 2.597 317 A HA 0.633 4.953 4.320 0.000 0.000 0.292 317 A C -1.634 175.930 177.584 -0.034 0.000 1.057 317 A CA -0.541 51.451 52.037 -0.075 0.000 0.674 317 A CB 1.171 20.140 19.000 -0.051 0.000 1.278 317 A HN 0.683 nan 8.150 nan 0.000 0.416 318 I N 1.274 121.834 120.570 -0.016 0.000 2.392 318 I HA 0.433 4.603 4.170 0.000 0.000 0.295 318 I C 0.490 176.778 176.117 0.284 0.000 0.985 318 I CA -0.159 61.212 61.300 0.118 0.000 1.221 318 I CB 0.694 38.736 38.000 0.070 0.000 1.366 318 I HN 0.947 nan 8.210 nan 0.000 0.467 319 F N 5.828 125.899 119.950 0.202 0.000 3.039 319 F HA -0.231 4.297 4.527 0.000 0.000 0.287 319 F C 1.290 177.175 175.800 0.141 0.000 0.956 319 F CA 0.781 58.898 58.000 0.195 0.000 0.971 319 F CB -1.220 37.759 39.000 -0.034 0.000 0.943 319 F HN 0.901 nan 8.300 nan 0.000 0.766 320 G N 0.612 109.386 108.800 -0.044 0.000 2.361 320 G HA2 0.092 4.052 3.960 0.000 0.000 0.294 320 G HA3 0.092 4.052 3.960 0.000 0.000 0.294 320 G C 2.147 176.786 174.900 -0.436 0.000 1.004 320 G CA 1.280 46.225 45.100 -0.258 0.000 0.870 320 G HN 2.432 nan 8.290 nan 0.000 0.510 321 G N -2.217 106.454 108.800 -0.215 0.000 2.189 321 G HA2 -0.264 3.697 3.960 0.000 0.000 0.267 321 G HA3 -0.264 3.697 3.960 0.000 0.000 0.267 321 G C 0.414 175.233 174.900 -0.135 0.000 0.975 321 G CA 0.558 45.554 45.100 -0.172 0.000 0.644 321 G HN 1.110 nan 8.290 nan 0.000 0.537 322 F N 1.399 121.333 119.950 -0.026 0.000 2.495 322 F HA 0.391 4.919 4.527 0.000 0.000 0.365 322 F C 1.327 177.206 175.800 0.131 0.000 1.090 322 F CA -0.296 57.711 58.000 0.012 0.000 1.235 322 F CB 0.733 39.647 39.000 -0.145 0.000 1.119 322 F HN -0.058 nan 8.300 nan 0.000 0.562 323 K N 2.713 123.307 120.400 0.322 0.000 2.336 323 K HA 0.070 4.390 4.320 0.000 0.000 0.290 323 K C 1.245 177.978 176.600 0.221 0.000 1.067 323 K CA 0.125 56.540 56.287 0.212 0.000 0.962 323 K CB 0.519 33.106 32.500 0.145 0.000 1.008 323 K HN 0.796 nan 8.250 nan 0.000 0.467 324 S N 3.553 119.377 115.700 0.206 0.000 2.377 324 S HA -0.322 4.149 4.470 0.000 0.000 0.224 324 S C 1.885 176.537 174.600 0.086 0.000 1.042 324 S CA 1.330 59.628 58.200 0.162 0.000 1.086 324 S CB -0.182 62.968 63.200 -0.085 0.000 0.995 324 S HN 0.658 nan 8.310 nan 0.000 0.428 325 K N 0.879 121.300 120.400 0.035 0.000 2.147 325 K HA -0.113 4.207 4.320 0.000 0.000 0.205 325 K C 1.522 178.144 176.600 0.036 0.000 1.049 325 K CA 1.582 57.883 56.287 0.023 0.000 0.936 325 K CB -0.187 32.316 32.500 0.006 0.000 0.722 325 K HN 0.403 nan 8.250 nan 0.000 0.446 326 D N -0.571 119.861 120.400 0.053 0.000 2.137 326 D HA -0.043 4.597 4.640 0.000 0.000 0.202 326 D C 1.763 178.089 176.300 0.044 0.000 0.970 326 D CA 1.048 55.079 54.000 0.051 0.000 0.837 326 D CB 0.064 40.905 40.800 0.067 0.000 0.981 326 D HN 0.097 nan 8.370 nan 0.000 0.475 327 S N 0.084 115.810 115.700 0.044 0.000 2.446 327 S HA -0.012 4.458 4.470 0.000 0.000 0.225 327 S C 2.294 176.835 174.600 -0.099 0.000 1.016 327 S CA 0.015 58.182 58.200 -0.055 0.000 0.943 327 S CB 0.061 63.119 63.200 -0.237 0.000 0.786 327 S HN 0.030 nan 8.310 nan 0.000 0.508 328 V N 3.281 123.189 119.914 -0.009 0.000 2.255 328 V HA -0.128 3.992 4.120 0.000 0.000 0.247 328 V C -0.664 175.439 176.094 0.016 0.000 1.051 328 V CA 1.935 64.246 62.300 0.018 0.000 1.018 328 V CB -1.549 30.321 31.823 0.078 0.000 0.641 328 V HN 0.342 nan 8.190 nan 0.000 0.445 329 P HA -0.134 nan 4.420 nan 0.000 0.216 329 P C 1.514 178.831 177.300 0.027 0.000 1.153 329 P CA 1.457 64.571 63.100 0.024 0.000 0.848 329 P CB -0.062 31.650 31.700 0.021 0.000 0.787 330 K N -0.610 119.803 120.400 0.021 0.000 2.097 330 K HA -0.021 4.299 4.320 0.000 0.000 0.205 330 K C 2.142 178.778 176.600 0.061 0.000 1.050 330 K CA 0.939 57.247 56.287 0.035 0.000 0.938 330 K CB -0.671 31.850 32.500 0.035 0.000 0.718 330 K HN 0.131 nan 8.250 nan 0.000 0.442 331 L N 0.590 121.837 121.223 0.041 0.000 2.083 331 L HA -0.186 4.154 4.340 0.000 0.000 0.209 331 L C 2.295 179.310 176.870 0.242 0.000 1.083 331 L CA 0.853 55.783 54.840 0.150 0.000 0.752 331 L CB -0.353 41.698 42.059 -0.014 0.000 0.899 331 L HN -0.004 nan 8.230 nan 0.000 0.433 332 V N -0.145 119.844 119.914 0.126 0.000 2.307 332 V HA -0.287 3.833 4.120 0.000 0.000 0.245 332 V C 2.747 178.892 176.094 0.085 0.000 1.045 332 V CA 1.692 64.060 62.300 0.113 0.000 1.024 332 V CB -0.835 31.026 31.823 0.063 0.000 0.651 332 V HN 0.485 nan 8.190 nan 0.000 0.449 333 A N 0.240 123.091 122.820 0.051 0.000 1.884 333 A HA -0.337 3.984 4.320 0.000 0.000 0.219 333 A C 1.981 179.549 177.584 -0.026 0.000 1.197 333 A CA 2.434 54.478 52.037 0.013 0.000 0.637 333 A CB -0.865 18.146 19.000 0.018 0.000 0.827 333 A HN 0.555 nan 8.150 nan 0.000 0.450 334 D N -1.382 119.025 120.400 0.011 0.000 2.149 334 D HA -0.141 4.499 4.640 0.000 0.000 0.198 334 D C 1.577 177.682 176.300 -0.324 0.000 0.990 334 D CA 1.338 55.312 54.000 -0.044 0.000 0.839 334 D CB -0.455 40.444 40.800 0.166 0.000 0.948 334 D HN 0.511 nan 8.370 nan 0.000 0.460 335 F N 0.947 120.521 119.950 -0.626 0.000 2.186 335 F HA -0.149 4.378 4.527 0.000 0.000 0.299 335 F C 2.063 177.560 175.800 -0.504 0.000 1.090 335 F CA 0.991 58.383 58.000 -1.013 0.000 1.307 335 F CB -0.086 38.426 39.000 -0.812 0.000 1.019 335 F HN -0.188 nan 8.300 nan 0.000 0.489 336 M N 0.264 119.671 119.600 -0.322 0.000 2.296 336 M HA -0.016 4.464 4.480 0.000 0.000 0.265 336 M C 2.146 178.254 176.300 -0.320 0.000 1.064 336 M CA 1.315 56.437 55.300 -0.296 0.000 1.109 336 M CB -1.888 30.646 32.600 -0.110 0.000 1.396 336 M HN 0.293 nan 8.290 nan 0.000 0.430 337 A N -0.934 121.715 122.820 -0.285 0.000 2.307 337 A HA 0.101 4.421 4.320 0.000 0.000 0.218 337 A C 1.230 178.649 177.584 -0.275 0.000 1.228 337 A CA 0.268 52.173 52.037 -0.220 0.000 0.857 337 A CB -0.342 18.580 19.000 -0.130 0.000 0.897 337 A HN 0.499 nan 8.150 nan 0.000 0.495 338 K N -1.421 118.711 120.400 -0.447 0.000 3.230 338 K HA -0.162 4.158 4.320 0.000 0.000 0.285 338 K C 0.810 177.250 176.600 -0.267 0.000 1.196 338 K CA 1.123 57.169 56.287 -0.403 0.000 0.838 338 K CB -0.924 31.415 32.500 -0.269 0.000 1.262 338 K HN 0.359 nan 8.250 nan 0.000 0.492 339 K N -0.315 119.921 120.400 -0.273 0.000 2.296 339 K HA 0.037 4.357 4.320 0.000 0.000 0.200 339 K C 0.751 177.396 176.600 0.076 0.000 1.048 339 K CA 1.313 57.570 56.287 -0.051 0.000 0.966 339 K CB -0.037 32.495 32.500 0.053 0.000 0.754 339 K HN 0.404 nan 8.250 nan 0.000 0.466 340 F N -2.137 117.780 119.950 -0.055 0.000 2.685 340 F HA 0.696 5.224 4.527 0.000 0.000 0.315 340 F C -1.203 174.579 175.800 -0.031 0.000 1.126 340 F CA -2.003 55.974 58.000 -0.038 0.000 0.950 340 F CB 0.792 39.700 39.000 -0.154 0.000 1.360 340 F HN -0.221 nan 8.300 nan 0.000 0.469 341 A N 1.303 124.291 122.820 0.280 0.000 2.337 341 A HA 0.804 5.124 4.320 0.000 0.000 0.331 341 A C -0.471 177.256 177.584 0.237 0.000 1.137 341 A CA -0.736 51.429 52.037 0.213 0.000 0.807 341 A CB 1.322 20.407 19.000 0.141 0.000 1.250 341 A HN 0.999 nan 8.150 nan 0.000 0.468 342 L N -0.099 121.265 121.223 0.234 0.000 2.609 342 L HA 0.095 4.435 4.340 0.000 0.000 0.230 342 L C 1.121 178.031 176.870 0.066 0.000 1.064 342 L CA 0.129 54.994 54.840 0.043 0.000 0.873 342 L CB -0.105 41.817 42.059 -0.230 0.000 1.139 342 L HN 0.691 nan 8.230 nan 0.000 0.490 343 D N 1.328 121.789 120.400 0.103 0.000 2.126 343 D HA -0.169 4.471 4.640 0.000 0.000 0.190 343 D C -0.697 175.641 176.300 0.062 0.000 1.001 343 D CA 1.584 55.628 54.000 0.073 0.000 0.841 343 D CB -1.374 39.468 40.800 0.069 0.000 0.949 343 D HN 0.216 nan 8.370 nan 0.000 0.446 344 P HA -0.092 nan 4.420 nan 0.000 0.220 344 P C 1.538 178.883 177.300 0.075 0.000 1.144 344 P CA 0.844 63.988 63.100 0.073 0.000 0.800 344 P CB -0.094 31.660 31.700 0.090 0.000 0.772 345 L N -1.606 119.667 121.223 0.083 0.000 2.209 345 L HA 0.066 4.406 4.340 0.000 0.000 0.207 345 L C 1.286 178.194 176.870 0.063 0.000 1.094 345 L CA 0.212 55.101 54.840 0.083 0.000 0.790 345 L CB -0.511 41.606 42.059 0.098 0.000 0.932 345 L HN -0.130 nan 8.230 nan 0.000 0.447 346 I N 1.166 121.766 120.570 0.049 0.000 2.406 346 I HA -0.031 4.139 4.170 0.000 0.000 0.293 346 I C 1.277 177.412 176.117 0.029 0.000 1.101 346 I CA 0.125 61.448 61.300 0.038 0.000 1.334 346 I CB 0.738 38.752 38.000 0.024 0.000 1.421 346 I HN 0.174 nan 8.210 nan 0.000 0.513 347 T N 0.539 115.126 114.554 0.055 0.000 2.985 347 T HA 0.210 4.560 4.350 0.000 0.000 0.254 347 T C 0.338 174.930 174.700 -0.180 0.000 1.021 347 T CA 0.100 62.191 62.100 -0.015 0.000 0.957 347 T CB 0.050 68.965 68.868 0.077 0.000 1.047 347 T HN 0.552 nan 8.240 nan 0.000 0.511 348 H N -0.668 118.392 119.070 -0.018 0.000 2.996 348 H HA 0.730 5.286 4.556 0.000 0.000 0.368 348 H C -1.554 173.755 175.328 -0.031 0.000 1.185 348 H CA -0.667 55.366 56.048 -0.025 0.000 1.160 348 H CB 2.309 32.050 29.762 -0.036 0.000 1.820 348 H HN 0.050 nan 8.280 nan 0.000 0.547 349 V N 3.804 123.770 119.914 0.087 0.000 2.588 349 V HA 0.523 4.643 4.120 0.000 0.000 0.304 349 V C -0.766 175.340 176.094 0.019 0.000 1.042 349 V CA -0.580 61.740 62.300 0.034 0.000 0.877 349 V CB 1.703 33.532 31.823 0.011 0.000 0.996 349 V HN 0.485 nan 8.190 nan 0.000 0.425 350 L N 5.559 126.774 121.223 -0.014 0.000 2.415 350 L HA 0.617 4.957 4.340 0.000 0.000 0.256 350 L C -2.716 174.113 176.870 -0.069 0.000 1.010 350 L CA -1.864 52.952 54.840 -0.040 0.000 0.826 350 L CB 3.465 45.487 42.059 -0.060 0.000 1.405 350 L HN 0.399 nan 8.230 nan 0.000 0.410 351 P HA 0.053 nan 4.420 nan 0.000 0.278 351 P C 0.588 177.811 177.300 -0.127 0.000 1.238 351 P CA -0.313 62.740 63.100 -0.079 0.000 0.794 351 P CB 0.819 32.490 31.700 -0.048 0.000 0.955 352 F N 3.336 123.063 119.950 -0.372 0.000 2.111 352 F HA -0.273 4.254 4.527 0.000 0.000 0.300 352 F C 1.637 177.256 175.800 -0.302 0.000 1.088 352 F CA 2.080 59.782 58.000 -0.498 0.000 1.243 352 F CB -0.787 37.717 39.000 -0.827 0.000 0.996 352 F HN 0.311 nan 8.300 nan 0.000 0.483 353 E N -0.037 119.910 120.200 -0.421 0.000 2.265 353 E HA -0.177 4.173 4.350 0.000 0.000 0.196 353 E C 1.485 177.892 176.600 -0.321 0.000 0.996 353 E CA 1.266 57.433 56.400 -0.388 0.000 0.832 353 E CB -0.264 29.345 29.700 -0.152 0.000 0.756 353 E HN 0.356 nan 8.360 nan 0.000 0.491 354 K N 0.301 120.547 120.400 -0.257 0.000 2.577 354 K HA 0.199 4.519 4.320 0.000 0.000 0.210 354 K C 1.255 177.734 176.600 -0.201 0.000 1.048 354 K CA -0.194 55.983 56.287 -0.182 0.000 1.188 354 K CB 0.044 32.472 32.500 -0.120 0.000 0.910 354 K HN 0.126 nan 8.250 nan 0.000 0.483 355 I N 0.784 121.160 120.570 -0.323 0.000 2.151 355 I HA -0.422 3.749 4.170 0.000 0.000 0.243 355 I C 1.472 177.556 176.117 -0.055 0.000 1.080 355 I CA 1.581 62.707 61.300 -0.290 0.000 1.339 355 I CB 0.088 37.740 38.000 -0.579 0.000 1.039 355 I HN 0.371 nan 8.210 nan 0.000 0.409 356 N N 0.714 119.386 118.700 -0.047 0.000 2.149 356 N HA -0.239 4.501 4.740 0.000 0.000 0.188 356 N C 1.742 177.293 175.510 0.068 0.000 1.019 356 N CA 1.529 54.615 53.050 0.060 0.000 0.857 356 N CB -0.335 38.160 38.487 0.015 0.000 0.997 356 N HN 0.555 nan 8.380 nan 0.000 0.426 357 E N 0.139 120.336 120.200 -0.005 0.000 2.077 357 E HA -0.108 4.242 4.350 0.000 0.000 0.193 357 E C 1.987 178.557 176.600 -0.049 0.000 0.989 357 E CA 1.006 57.390 56.400 -0.028 0.000 0.800 357 E CB -0.222 29.445 29.700 -0.054 0.000 0.746 357 E HN 0.391 nan 8.360 nan 0.000 0.452 358 G N 0.291 109.051 108.800 -0.068 0.000 2.440 358 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 358 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 358 G C 1.262 176.067 174.900 -0.160 0.000 1.154 358 G CA 0.496 45.506 45.100 -0.150 0.000 0.767 358 G HN 0.160 nan 8.290 nan 0.000 0.552 359 F N 1.370 121.268 119.950 -0.087 0.000 2.234 359 F HA 0.044 4.572 4.527 0.000 0.000 0.299 359 F C 2.388 178.170 175.800 -0.030 0.000 1.087 359 F CA 1.237 59.224 58.000 -0.021 0.000 1.340 359 F CB 0.053 39.095 39.000 0.070 0.000 1.031 359 F HN 0.065 nan 8.300 nan 0.000 0.500 360 D N 0.161 120.621 120.400 0.100 0.000 2.144 360 D HA -0.119 4.521 4.640 0.000 0.000 0.200 360 D C 2.439 178.721 176.300 -0.030 0.000 0.978 360 D CA 1.066 55.086 54.000 0.034 0.000 0.833 360 D CB -0.512 40.295 40.800 0.012 0.000 0.961 360 D HN 0.241 nan 8.370 nan 0.000 0.470 361 L N 0.176 121.339 121.223 -0.100 0.000 2.083 361 L HA -0.136 4.204 4.340 0.000 0.000 0.209 361 L C 2.422 179.209 176.870 -0.137 0.000 1.083 361 L CA 0.496 55.230 54.840 -0.178 0.000 0.752 361 L CB -0.327 41.502 42.059 -0.384 0.000 0.899 361 L HN 0.061 nan 8.230 nan 0.000 0.433 362 L N -0.132 121.012 121.223 -0.131 0.000 2.027 362 L HA -0.147 4.193 4.340 0.000 0.000 0.206 362 L C 2.724 179.575 176.870 -0.032 0.000 1.074 362 L CA 1.576 56.357 54.840 -0.099 0.000 0.745 362 L CB -0.354 41.612 42.059 -0.156 0.000 0.898 362 L HN 0.036 nan 8.230 nan 0.000 0.433 363 R N -0.494 120.008 120.500 0.004 0.000 2.120 363 R HA -0.119 4.221 4.340 0.000 0.000 0.234 363 R C 2.409 178.719 176.300 0.017 0.000 1.123 363 R CA 1.419 57.539 56.100 0.034 0.000 0.975 363 R CB -0.551 29.786 30.300 0.063 0.000 0.866 363 R HN 0.652 nan 8.270 nan 0.000 0.446 364 S N -0.956 114.744 115.700 -0.000 0.000 2.489 364 S HA 0.037 4.507 4.470 0.000 0.000 0.228 364 S C 1.539 176.136 174.600 -0.005 0.000 0.995 364 S CA 0.788 58.986 58.200 -0.004 0.000 0.934 364 S CB 0.410 63.602 63.200 -0.014 0.000 0.771 364 S HN 0.529 nan 8.310 nan 0.000 0.522 365 G N 0.934 109.730 108.800 -0.008 0.000 2.195 365 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 365 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 365 G C 0.607 175.507 174.900 -0.000 0.000 0.984 365 G CA 0.373 45.472 45.100 -0.002 0.000 0.633 365 G HN 0.581 nan 8.290 nan 0.000 0.525 366 E N 0.543 120.738 120.200 -0.008 0.000 2.152 366 E HA 0.126 4.476 4.350 0.000 0.000 0.192 366 E C 1.771 178.409 176.600 0.063 0.000 0.983 366 E CA 1.090 57.504 56.400 0.023 0.000 0.818 366 E CB 0.008 29.719 29.700 0.019 0.000 0.758 366 E HN 0.720 nan 8.360 nan 0.000 0.467 367 S N -0.765 114.934 115.700 -0.001 0.000 2.766 367 S HA 0.393 4.863 4.470 0.000 0.000 0.307 367 S C 0.553 175.179 174.600 0.045 0.000 1.121 367 S CA -0.923 57.317 58.200 0.067 0.000 0.980 367 S CB 1.482 64.623 63.200 -0.099 0.000 1.159 367 S HN -0.111 nan 8.310 nan 0.000 0.546 368 I N -0.277 120.336 120.570 0.072 0.000 5.140 368 I HA 0.438 4.608 4.170 0.000 0.000 0.235 368 I C 0.276 176.412 176.117 0.030 0.000 0.959 368 I CA 0.224 61.556 61.300 0.054 0.000 1.873 368 I CB -0.571 37.471 38.000 0.070 0.000 1.501 368 I HN 0.478 nan 8.210 nan 0.000 0.467 369 R N 1.259 121.787 120.500 0.047 0.000 2.343 369 R HA 0.457 4.797 4.340 0.000 0.000 0.320 369 R C -0.968 175.349 176.300 0.028 0.000 0.956 369 R CA -0.400 55.712 56.100 0.019 0.000 0.836 369 R CB 1.103 31.421 30.300 0.030 0.000 1.151 369 R HN 0.205 nan 8.270 nan 0.000 0.450 370 T N 4.375 118.913 114.554 -0.027 0.000 2.799 370 T HA 0.444 4.794 4.350 0.000 0.000 0.286 370 T C 0.442 175.125 174.700 -0.029 0.000 0.973 370 T CA -0.383 61.707 62.100 -0.016 0.000 1.035 370 T CB 0.745 69.547 68.868 -0.111 0.000 0.932 370 T HN 0.180 nan 8.240 nan 0.000 0.469 371 I N 4.155 124.723 120.570 -0.003 0.000 2.359 371 I HA 0.357 4.527 4.170 0.000 0.000 0.294 371 I C 0.072 176.172 176.117 -0.028 0.000 0.987 371 I CA -0.777 60.520 61.300 -0.005 0.000 1.225 371 I CB 1.191 39.196 38.000 0.008 0.000 1.366 371 I HN 0.469 nan 8.210 nan 0.000 0.466 372 L N 6.076 127.275 121.223 -0.039 0.000 2.289 372 L HA 0.432 4.773 4.340 0.000 0.000 0.285 372 L C 0.182 176.966 176.870 -0.142 0.000 1.049 372 L CA -0.415 54.361 54.840 -0.107 0.000 0.804 372 L CB 1.520 43.498 42.059 -0.134 0.000 1.195 372 L HN 0.632 nan 8.230 nan 0.000 0.428 373 T N -0.263 114.198 114.554 -0.155 0.000 2.855 373 T HA 0.595 4.945 4.350 0.000 0.000 0.281 373 T C -0.216 174.344 174.700 -0.234 0.000 1.007 373 T CA -0.615 61.423 62.100 -0.103 0.000 1.009 373 T CB 1.406 70.272 68.868 -0.004 0.000 0.983 373 T HN 0.053 nan 8.240 nan 0.000 0.455 374 F N 0.000 119.946 119.950 -0.006 0.000 2.286 374 F HA 0.000 4.527 4.527 0.000 0.000 0.279 374 F CA 0.000 57.979 58.000 -0.034 0.000 1.383 374 F CB 0.000 38.901 39.000 -0.165 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574