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 2q31_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XTLKYPIEHG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGP 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.707 174.700 0.012 0.000 1.109 5 T CA 0.000 62.044 62.100 -0.093 0.000 1.349 5 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 6 T N 3.084 117.729 114.554 0.153 0.000 2.884 6 T HA 0.709 5.056 4.350 -0.005 0.000 0.298 6 T C 0.273 175.189 174.700 0.360 0.000 0.998 6 T CA 0.249 62.501 62.100 0.253 0.000 1.124 6 T CB 1.210 70.223 68.868 0.242 0.000 0.931 6 T HN 0.585 nan 8.240 nan 0.000 0.531 7 A N 3.313 126.275 122.820 0.237 0.000 2.302 7 A HA 0.730 5.047 4.320 -0.005 0.000 0.285 7 A C -0.063 177.674 177.584 0.254 0.000 1.105 7 A CA -0.677 51.492 52.037 0.220 0.000 0.816 7 A CB 0.284 19.448 19.000 0.274 0.000 1.067 7 A HN 0.825 nan 8.150 nan 0.000 0.489 8 L N 0.355 121.698 121.223 0.199 0.000 2.335 8 L HA 0.735 5.072 4.340 -0.005 0.000 0.268 8 L C -0.847 176.097 176.870 0.124 0.000 1.016 8 L CA -0.952 53.953 54.840 0.109 0.000 0.805 8 L CB 1.825 43.909 42.059 0.041 0.000 1.311 8 L HN 0.383 nan 8.230 nan 0.000 0.456 9 V N 0.484 120.451 119.914 0.087 0.000 2.577 9 V HA 0.151 4.268 4.120 -0.005 0.000 0.294 9 V C -1.195 175.013 176.094 0.190 0.000 1.052 9 V CA -0.518 61.809 62.300 0.045 0.000 0.891 9 V CB 1.766 33.409 31.823 -0.301 0.000 1.017 9 V HN 0.830 nan 8.190 nan 0.000 0.436 10 C N 4.384 123.766 119.300 0.137 0.000 2.294 10 C HA 0.562 5.019 4.460 -0.005 0.000 0.319 10 C C -0.164 174.929 174.990 0.171 0.000 1.164 10 C CA -0.530 58.581 59.018 0.155 0.000 1.497 10 C CB -0.168 27.622 27.740 0.082 0.000 2.061 10 C HN 0.935 nan 8.230 nan 0.000 0.438 11 D N 4.177 124.705 120.400 0.213 0.000 2.380 11 D HA 0.226 4.864 4.640 -0.005 0.000 0.230 11 D C -0.103 176.237 176.300 0.067 0.000 1.154 11 D CA 0.269 54.361 54.000 0.154 0.000 0.859 11 D CB 0.346 41.273 40.800 0.212 0.000 1.045 11 D HN 0.663 nan 8.370 nan 0.000 0.495 12 N N 2.301 121.047 118.700 0.077 0.000 2.414 12 N HA 0.545 5.282 4.740 -0.005 0.000 0.256 12 N C 0.080 175.581 175.510 -0.015 0.000 1.029 12 N CA -0.510 52.549 53.050 0.015 0.000 0.948 12 N CB 1.740 40.276 38.487 0.082 0.000 1.102 12 N HN 0.392 nan 8.380 nan 0.000 0.496 13 G N -0.177 108.586 108.800 -0.062 0.000 2.537 13 G HA2 0.236 4.193 3.960 -0.005 0.000 0.323 13 G HA3 0.236 4.193 3.960 -0.005 0.000 0.323 13 G C 0.433 175.299 174.900 -0.057 0.000 1.207 13 G CA -0.591 44.479 45.100 -0.049 0.000 0.976 13 G HN 0.456 nan 8.290 nan 0.000 0.487 14 S N -0.288 115.386 115.700 -0.044 0.000 2.382 14 S HA -0.067 4.400 4.470 -0.005 0.000 0.228 14 S C 2.228 176.823 174.600 -0.009 0.000 1.027 14 S CA 1.576 59.746 58.200 -0.050 0.000 0.991 14 S CB -0.143 63.012 63.200 -0.075 0.000 0.823 14 S HN 0.797 nan 8.310 nan 0.000 0.469 15 G N 0.464 109.251 108.800 -0.022 0.000 2.599 15 G HA2 0.400 4.357 3.960 -0.005 0.000 0.210 15 G HA3 0.400 4.357 3.960 -0.005 0.000 0.210 15 G C 0.321 175.226 174.900 0.008 0.000 1.177 15 G CA -0.123 44.992 45.100 0.025 0.000 0.835 15 G HN 0.306 nan 8.290 nan 0.000 0.575 16 L N 0.357 121.541 121.223 -0.066 0.000 2.319 16 L HA 0.632 4.969 4.340 -0.005 0.000 0.267 16 L C -0.994 175.735 176.870 -0.235 0.000 1.011 16 L CA -1.097 53.658 54.840 -0.142 0.000 0.818 16 L CB 2.760 44.751 42.059 -0.115 0.000 1.316 16 L HN -0.155 nan 8.230 nan 0.000 0.432 17 V N 1.518 121.148 119.914 -0.472 0.000 2.378 17 V HA 0.337 4.454 4.120 -0.005 0.000 0.288 17 V C -0.563 175.180 176.094 -0.585 0.000 1.016 17 V CA -0.760 61.179 62.300 -0.601 0.000 0.840 17 V CB 1.376 32.580 31.823 -1.031 0.000 0.994 17 V HN 0.541 nan 8.190 nan 0.000 0.431 18 K N 4.182 124.433 120.400 -0.248 0.000 2.299 18 K HA 0.761 5.078 4.320 -0.005 0.000 0.268 18 K C -0.146 176.390 176.600 -0.106 0.000 1.075 18 K CA 0.128 56.312 56.287 -0.172 0.000 0.936 18 K CB 1.581 34.074 32.500 -0.012 0.000 1.228 18 K HN 0.819 nan 8.250 nan 0.000 0.454 19 A N 1.672 124.405 122.820 -0.145 0.000 2.355 19 A HA 0.944 5.261 4.320 -0.005 0.000 0.324 19 A C -0.037 177.470 177.584 -0.129 0.000 1.117 19 A CA -0.222 51.815 52.037 0.001 0.000 0.785 19 A CB 1.474 20.520 19.000 0.077 0.000 1.254 19 A HN 0.665 nan 8.150 nan 0.000 0.453 20 G N -0.511 108.356 108.800 0.112 0.000 2.428 20 G HA2 0.536 4.493 3.960 -0.005 0.000 0.304 20 G HA3 0.536 4.493 3.960 -0.005 0.000 0.304 20 G C -1.479 173.454 174.900 0.056 0.000 1.303 20 G CA -0.691 44.432 45.100 0.037 0.000 0.825 20 G HN 0.520 nan 8.290 nan 0.000 0.484 21 F N 1.035 121.213 119.950 0.380 0.000 2.432 21 F HA 0.683 5.208 4.527 -0.003 0.000 0.329 21 F C 1.028 176.949 175.800 0.203 0.000 1.076 21 F CA -0.204 57.927 58.000 0.218 0.000 1.018 21 F CB 1.913 40.979 39.000 0.109 0.000 1.201 21 F HN 0.609 nan 8.300 nan 0.000 0.489 22 A N 1.264 124.240 122.820 0.260 0.000 2.440 22 A HA 0.479 4.796 4.320 -0.005 0.000 0.251 22 A C 1.105 178.760 177.584 0.119 0.000 1.089 22 A CA 0.583 52.669 52.037 0.082 0.000 0.779 22 A CB -0.563 18.499 19.000 0.104 0.000 1.022 22 A HN 1.479 nan 8.150 nan 0.000 0.492 23 G N 2.029 110.857 108.800 0.047 0.000 2.254 23 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.225 23 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.225 23 G C 0.032 175.003 174.900 0.117 0.000 1.003 23 G CA 0.272 45.414 45.100 0.069 0.000 0.622 23 G HN 0.789 nan 8.290 nan 0.000 0.507 24 D N 0.928 121.461 120.400 0.223 0.000 2.368 24 D HA 0.429 5.066 4.640 -0.005 0.000 0.240 24 D C 1.073 177.564 176.300 0.318 0.000 1.169 24 D CA -0.113 54.064 54.000 0.296 0.000 0.906 24 D CB 0.522 41.592 40.800 0.450 0.000 1.187 24 D HN 0.122 nan 8.370 nan 0.000 0.435 25 D N -0.465 120.075 120.400 0.233 0.000 2.234 25 D HA 0.189 4.827 4.640 -0.005 0.000 0.205 25 D C 0.206 176.665 176.300 0.266 0.000 0.962 25 D CA 0.701 54.821 54.000 0.199 0.000 0.855 25 D CB 0.235 41.095 40.800 0.100 0.000 0.951 25 D HN 0.362 nan 8.370 nan 0.000 0.500 26 A N -0.066 122.849 122.820 0.159 0.000 2.594 26 A HA 0.592 4.909 4.320 -0.005 0.000 0.291 26 A C -2.759 174.306 177.584 -0.864 0.000 1.105 26 A CA -1.323 50.566 52.037 -0.247 0.000 0.694 26 A CB 1.240 20.065 19.000 -0.291 0.000 1.291 26 A HN -0.207 nan 8.150 nan 0.000 0.410 27 P HA 0.283 nan 4.420 nan 0.000 0.275 27 P C -0.054 176.866 177.300 -0.634 0.000 1.227 27 P CA -0.128 62.066 63.100 -1.509 0.000 0.781 27 P CB 0.940 31.645 31.700 -1.659 0.000 0.906 28 R N 1.575 121.867 120.500 -0.346 0.000 2.173 28 R HA 0.230 4.567 4.340 -0.005 0.000 0.208 28 R C 0.729 176.954 176.300 -0.125 0.000 1.035 28 R CA 0.536 56.542 56.100 -0.157 0.000 1.004 28 R CB 0.202 30.501 30.300 -0.002 0.000 0.917 28 R HN 0.517 nan 8.270 nan 0.000 0.462 29 A N 1.092 123.838 122.820 -0.124 0.000 2.331 29 A HA 0.574 4.891 4.320 -0.005 0.000 0.320 29 A C -0.867 176.745 177.584 0.046 0.000 1.138 29 A CA -0.479 51.579 52.037 0.034 0.000 0.790 29 A CB 1.686 20.767 19.000 0.135 0.000 1.206 29 A HN -0.025 nan 8.150 nan 0.000 0.470 30 V N 3.725 123.709 119.914 0.116 0.000 2.532 30 V HA 0.613 4.730 4.120 -0.005 0.000 0.294 30 V C -1.118 175.058 176.094 0.136 0.000 1.036 30 V CA -0.319 61.987 62.300 0.010 0.000 0.876 30 V CB 0.434 32.243 31.823 -0.024 0.000 1.012 30 V HN 0.897 nan 8.190 nan 0.000 0.432 31 F N 4.186 124.125 119.950 -0.020 0.000 2.643 31 F HA 0.942 5.484 4.527 0.025 0.000 0.314 31 F C -2.940 172.844 175.800 -0.026 0.000 1.096 31 F CA -3.089 54.902 58.000 -0.015 0.000 0.953 31 F CB 1.424 40.426 39.000 0.002 0.000 1.345 31 F HN 0.239 nan 8.300 nan 0.000 0.468 32 P HA 0.096 nan 4.420 nan 0.000 0.271 32 P C -0.546 176.742 177.300 -0.019 0.000 1.218 32 P CA -0.201 62.902 63.100 0.005 0.000 0.780 32 P CB 1.180 32.880 31.700 0.002 0.000 0.901 33 S N 2.320 117.976 115.700 -0.074 0.000 3.812 33 S HA 0.293 4.761 4.470 -0.005 0.000 0.195 33 S C 0.670 175.170 174.600 -0.166 0.000 1.460 33 S CA -0.481 57.662 58.200 -0.096 0.000 1.052 33 S CB -1.353 61.801 63.200 -0.076 0.000 1.385 33 S HN 0.362 nan 8.310 nan 0.000 0.490 34 I N -2.272 118.175 120.570 -0.206 0.000 2.892 34 I HA 0.836 5.003 4.170 -0.005 0.000 0.306 34 I C -1.038 174.943 176.117 -0.226 0.000 1.078 34 I CA -1.340 59.761 61.300 -0.332 0.000 1.032 34 I CB 2.214 39.972 38.000 -0.404 0.000 1.229 34 I HN -0.142 nan 8.210 nan 0.000 0.435 35 V N 2.909 122.689 119.914 -0.224 0.000 2.509 35 V HA 0.521 4.638 4.120 -0.005 0.000 0.289 35 V C 0.481 176.491 176.094 -0.139 0.000 1.026 35 V CA -0.443 61.764 62.300 -0.156 0.000 0.872 35 V CB 1.364 33.114 31.823 -0.122 0.000 1.017 35 V HN 1.022 nan 8.190 nan 0.000 0.436 36 G N 3.857 112.585 108.800 -0.120 0.000 2.403 36 G HA2 0.583 4.541 3.960 -0.005 0.000 0.259 36 G HA3 0.583 4.541 3.960 -0.005 0.000 0.259 36 G C -0.071 174.789 174.900 -0.066 0.000 1.244 36 G CA -0.383 44.661 45.100 -0.093 0.000 0.849 36 G HN 0.638 nan 8.290 nan 0.000 0.532 37 R N 2.884 123.351 120.500 -0.054 0.000 2.984 37 R HA 0.168 4.505 4.340 -0.005 0.000 0.252 37 R C -2.461 173.822 176.300 -0.027 0.000 1.842 37 R CA -0.924 55.154 56.100 -0.037 0.000 1.389 37 R CB 1.849 32.128 30.300 -0.035 0.000 1.454 37 R HN 0.537 nan 8.270 nan 0.000 0.578 67 L N 1.606 122.789 121.223 -0.066 0.000 2.464 67 L HA 0.625 4.962 4.340 -0.005 0.000 0.264 67 L C 0.089 176.877 176.870 -0.136 0.000 1.199 67 L CA -0.357 54.405 54.840 -0.131 0.000 0.818 67 L CB 0.541 42.488 42.059 -0.186 0.000 1.102 67 L HN 0.217 nan 8.230 nan 0.000 0.473 68 K N 1.293 121.564 120.400 -0.215 0.000 2.535 68 K HA 0.345 4.662 4.320 -0.005 0.000 0.250 68 K C -1.763 174.689 176.600 -0.247 0.000 0.948 68 K CA -0.661 55.535 56.287 -0.152 0.000 0.796 68 K CB 1.732 34.177 32.500 -0.092 0.000 1.216 68 K HN 0.253 nan 8.250 nan 0.000 0.432 69 Y N 3.686 123.926 120.300 -0.100 0.000 2.535 69 Y HA 0.176 4.733 4.550 0.012 0.000 0.349 69 Y C -1.662 174.147 175.900 -0.152 0.000 0.992 69 Y CA -2.007 56.019 58.100 -0.123 0.000 1.248 69 Y CB 0.832 39.218 38.460 -0.124 0.000 1.124 69 Y HN 0.536 nan 8.280 nan 0.000 0.520 70 P HA -0.092 nan 4.420 nan 0.000 0.223 70 P C -0.102 177.085 177.300 -0.189 0.000 1.151 70 P CA 1.280 64.285 63.100 -0.158 0.000 0.787 70 P CB 0.513 32.080 31.700 -0.222 0.000 0.788 71 I N 0.612 121.099 120.570 -0.138 0.000 2.312 71 I HA 0.170 4.337 4.170 -0.005 0.000 0.290 71 I C 0.263 176.305 176.117 -0.125 0.000 1.008 71 I CA -0.410 60.803 61.300 -0.145 0.000 1.226 71 I CB 1.035 38.961 38.000 -0.124 0.000 1.371 71 I HN -0.159 nan 8.210 nan 0.000 0.468 72 E N 5.753 125.856 120.200 -0.161 0.000 2.187 72 E HA 0.322 4.670 4.350 -0.005 0.000 0.268 72 E C -0.583 175.903 176.600 -0.191 0.000 0.896 72 E CA -0.779 55.458 56.400 -0.272 0.000 0.766 72 E CB 1.047 30.558 29.700 -0.314 0.000 1.142 72 E HN 0.504 nan 8.360 nan 0.000 0.408 73 H N 1.564 120.595 119.070 -0.065 0.000 2.690 73 H HA -0.214 4.340 4.556 -0.002 0.000 0.309 73 H C 1.037 176.366 175.328 0.002 0.000 1.138 73 H CA 1.156 57.178 56.048 -0.043 0.000 1.142 73 H CB -1.609 28.126 29.762 -0.044 0.000 1.410 73 H HN 1.092 nan 8.280 nan 0.000 0.409 74 G N -0.941 107.899 108.800 0.067 0.000 2.162 74 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.260 74 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.260 74 G C 0.103 175.023 174.900 0.033 0.000 0.976 74 G CA 0.347 45.481 45.100 0.057 0.000 0.655 74 G HN 0.441 nan 8.290 nan 0.000 0.533 75 I N 0.920 121.496 120.570 0.009 0.000 2.509 75 I HA 0.437 4.604 4.170 -0.005 0.000 0.293 75 I C 0.777 176.823 176.117 -0.119 0.000 1.020 75 I CA -1.780 59.510 61.300 -0.016 0.000 1.088 75 I CB 1.614 39.630 38.000 0.026 0.000 1.267 75 I HN -0.023 nan 8.210 nan 0.000 0.430 76 I N 5.238 125.685 120.570 -0.206 0.000 2.494 76 I HA 0.005 4.172 4.170 -0.005 0.000 0.289 76 I C 1.560 177.341 176.117 -0.558 0.000 1.106 76 I CA 0.188 61.196 61.300 -0.486 0.000 1.369 76 I CB 0.738 38.231 38.000 -0.845 0.000 1.410 76 I HN 0.745 nan 8.210 nan 0.000 0.523 77 T N 1.521 115.812 114.554 -0.437 0.000 3.039 77 T HA 0.055 4.402 4.350 -0.005 0.000 0.250 77 T C 0.816 175.300 174.700 -0.360 0.000 1.052 77 T CA 0.057 61.972 62.100 -0.308 0.000 1.125 77 T CB 0.181 68.948 68.868 -0.167 0.000 0.908 77 T HN 0.439 nan 8.240 nan 0.000 0.473 78 N N -0.373 118.078 118.700 -0.414 0.000 2.407 78 N HA 0.284 5.021 4.740 -0.005 0.000 0.277 78 N C -0.793 174.508 175.510 -0.348 0.000 0.995 78 N CA -0.721 52.162 53.050 -0.278 0.000 0.903 78 N CB 1.413 39.816 38.487 -0.139 0.000 1.218 78 N HN 0.353 nan 8.380 nan 0.000 0.487 79 W N 1.553 122.864 121.300 0.019 0.000 2.539 79 W HA 0.111 4.768 4.660 -0.005 0.000 0.281 79 W C 1.522 178.075 176.519 0.056 0.000 1.220 79 W CA -0.048 57.326 57.345 0.048 0.000 1.332 79 W CB 0.340 29.857 29.460 0.095 0.000 1.095 79 W HN 0.469 nan 8.180 nan 0.000 0.571 80 D N 0.622 121.171 120.400 0.248 0.000 2.144 80 D HA -0.170 4.467 4.640 -0.005 0.000 0.199 80 D C 1.339 177.697 176.300 0.098 0.000 0.984 80 D CA 1.615 55.713 54.000 0.164 0.000 0.834 80 D CB -0.528 40.340 40.800 0.113 0.000 0.955 80 D HN 0.121 nan 8.370 nan 0.000 0.465 81 D N 0.063 120.478 120.400 0.026 0.000 2.097 81 D HA -0.119 4.518 4.640 -0.005 0.000 0.197 81 D C 1.933 178.185 176.300 -0.080 0.000 0.984 81 D CA 0.556 54.533 54.000 -0.038 0.000 0.826 81 D CB -0.329 40.417 40.800 -0.090 0.000 0.973 81 D HN 0.058 nan 8.370 nan 0.000 0.460 82 M N 0.958 120.463 119.600 -0.158 0.000 2.202 82 M HA -0.157 4.320 4.480 -0.005 0.000 0.262 82 M C 1.548 177.664 176.300 -0.305 0.000 1.063 82 M CA 1.503 56.559 55.300 -0.407 0.000 1.097 82 M CB -0.188 32.082 32.600 -0.550 0.000 1.382 82 M HN -0.004 nan 8.290 nan 0.000 0.413 83 E N -0.618 119.680 120.200 0.163 0.000 2.072 83 E HA -0.204 4.143 4.350 -0.005 0.000 0.191 83 E C 1.920 178.811 176.600 0.484 0.000 0.985 83 E CA 1.283 58.023 56.400 0.567 0.000 0.801 83 E CB -0.158 29.837 29.700 0.492 0.000 0.750 83 E HN 0.556 nan 8.360 nan 0.000 0.452 84 K N 0.496 121.035 120.400 0.232 0.000 2.152 84 K HA -0.128 4.189 4.320 -0.005 0.000 0.206 84 K C 2.106 178.825 176.600 0.198 0.000 1.048 84 K CA 0.981 57.379 56.287 0.185 0.000 0.933 84 K CB -0.080 32.452 32.500 0.055 0.000 0.721 84 K HN 0.166 nan 8.250 nan 0.000 0.447 85 I N -0.316 120.291 120.570 0.062 0.000 2.233 85 I HA -0.237 3.930 4.170 -0.005 0.000 0.243 85 I C 2.130 178.306 176.117 0.099 0.000 1.093 85 I CA 0.976 62.290 61.300 0.022 0.000 1.380 85 I CB -0.282 37.608 38.000 -0.183 0.000 1.067 85 I HN 0.288 nan 8.210 nan 0.000 0.413 86 W N 0.736 122.066 121.300 0.050 0.000 2.363 86 W HA -0.202 4.456 4.660 -0.002 0.000 0.296 86 W C 2.681 179.011 176.519 -0.316 0.000 1.212 86 W CA 1.264 58.415 57.345 -0.322 0.000 1.260 86 W CB -1.354 27.851 29.460 -0.425 0.000 1.131 86 W HN 0.356 nan 8.180 nan 0.000 0.530 87 H N -0.776 118.528 119.070 0.390 0.000 2.353 87 H HA -0.196 4.349 4.556 -0.019 0.000 0.300 87 H C 2.036 177.594 175.328 0.384 0.000 1.090 87 H CA 2.354 58.761 56.048 0.597 0.000 1.327 87 H CB -0.429 29.714 29.762 0.635 0.000 1.383 87 H HN 0.169 nan 8.280 nan 0.000 0.508 88 H N 0.055 119.307 119.070 0.303 0.000 2.357 88 H HA -0.070 4.471 4.556 -0.024 0.000 0.301 88 H C 2.062 177.296 175.328 -0.156 0.000 1.082 88 H CA 2.284 58.384 56.048 0.086 0.000 1.342 88 H CB -0.001 29.744 29.762 -0.029 0.000 1.389 88 H HN 0.276 nan 8.280 nan 0.000 0.511 89 T N 0.284 114.753 114.554 -0.142 0.000 2.607 89 T HA -0.187 4.160 4.350 -0.005 0.000 0.267 89 T C 1.629 176.115 174.700 -0.356 0.000 1.049 89 T CA 1.800 63.732 62.100 -0.281 0.000 1.162 89 T CB -0.542 68.153 68.868 -0.288 0.000 0.863 89 T HN 0.189 nan 8.240 nan 0.000 0.424 90 F N 0.139 119.917 119.950 -0.287 0.000 2.084 90 F HA 0.042 4.569 4.527 -0.001 0.000 0.296 90 F C 2.213 177.700 175.800 -0.522 0.000 1.111 90 F CA 0.706 58.400 58.000 -0.510 0.000 1.224 90 F CB -0.987 37.495 39.000 -0.863 0.000 0.991 90 F HN 0.195 nan 8.300 nan 0.000 0.471 91 Y N -0.834 119.452 120.300 -0.024 0.000 2.343 91 Y HA 0.029 4.569 4.550 -0.017 0.000 0.294 91 Y C 2.066 177.871 175.900 -0.158 0.000 1.122 91 Y CA 0.715 58.756 58.100 -0.098 0.000 1.173 91 Y CB -0.905 37.439 38.460 -0.194 0.000 1.077 91 Y HN -0.042 nan 8.280 nan 0.000 0.542 92 N N -0.546 118.047 118.700 -0.179 0.000 2.278 92 N HA -0.074 4.663 4.740 -0.005 0.000 0.181 92 N C 1.596 176.887 175.510 -0.365 0.000 1.023 92 N CA 1.171 53.995 53.050 -0.378 0.000 0.862 92 N CB 0.015 37.932 38.487 -0.950 0.000 1.003 92 N HN 0.169 nan 8.380 nan 0.000 0.431 93 E N 0.647 120.585 120.200 -0.436 0.000 2.022 93 E HA 0.093 4.441 4.350 -0.005 0.000 0.190 93 E C 2.009 178.513 176.600 -0.160 0.000 0.973 93 E CA 0.554 56.765 56.400 -0.315 0.000 0.816 93 E CB -0.492 28.953 29.700 -0.425 0.000 0.781 93 E HN 0.246 nan 8.360 nan 0.000 0.456 94 L N 0.273 121.403 121.223 -0.153 0.000 2.313 94 L HA 0.066 4.403 4.340 -0.005 0.000 0.214 94 L C 0.385 177.263 176.870 0.014 0.000 1.119 94 L CA 0.225 55.009 54.840 -0.093 0.000 0.809 94 L CB -0.194 41.744 42.059 -0.202 0.000 0.933 94 L HN 0.112 nan 8.230 nan 0.000 0.449 95 R N 0.274 120.766 120.500 -0.012 0.000 3.205 95 R HA -0.132 4.205 4.340 -0.005 0.000 0.249 95 R C -0.841 175.512 176.300 0.087 0.000 0.937 95 R CA 0.573 56.701 56.100 0.047 0.000 0.641 95 R CB -2.032 28.299 30.300 0.052 0.000 1.114 95 R HN 0.333 nan 8.270 nan 0.000 0.451 96 V N -3.767 116.175 119.914 0.048 0.000 3.078 96 V HA 0.912 5.029 4.120 -0.005 0.000 0.311 96 V C 0.017 176.109 176.094 -0.003 0.000 1.138 96 V CA -0.684 61.669 62.300 0.089 0.000 1.007 96 V CB 2.335 34.218 31.823 0.099 0.000 1.045 96 V HN 0.274 nan 8.190 nan 0.000 0.432 97 A N 3.328 126.201 122.820 0.088 0.000 2.354 97 A HA 0.715 5.032 4.320 -0.005 0.000 0.281 97 A C -1.172 176.351 177.584 -0.102 0.000 1.174 97 A CA -1.290 50.760 52.037 0.021 0.000 0.828 97 A CB 0.310 19.350 19.000 0.067 0.000 1.099 97 A HN 0.841 nan 8.150 nan 0.000 0.516 98 P HA -0.168 nan 4.420 nan 0.000 0.221 98 P C 0.901 178.029 177.300 -0.286 0.000 1.150 98 P CA 1.192 63.909 63.100 -0.638 0.000 0.800 98 P CB 0.214 31.198 31.700 -1.193 0.000 0.787 99 E N 0.810 120.922 120.200 -0.147 0.000 2.427 99 E HA -0.127 4.220 4.350 -0.005 0.000 0.196 99 E C 1.089 177.627 176.600 -0.104 0.000 1.028 99 E CA 0.778 57.127 56.400 -0.086 0.000 0.864 99 E CB -0.579 29.104 29.700 -0.029 0.000 0.813 99 E HN 0.393 nan 8.360 nan 0.000 0.514 100 E N 0.173 120.293 120.200 -0.134 0.000 2.479 100 E HA 0.078 4.425 4.350 -0.005 0.000 0.193 100 E C -0.180 176.112 176.600 -0.513 0.000 1.049 100 E CA 0.137 56.371 56.400 -0.278 0.000 0.870 100 E CB 0.233 29.758 29.700 -0.291 0.000 0.944 100 E HN 0.296 nan 8.360 nan 0.000 0.492 101 H N 0.082 119.093 119.070 -0.098 0.000 2.856 101 H HA 0.246 4.800 4.556 -0.004 0.000 0.355 101 H C -2.671 172.567 175.328 -0.149 0.000 1.079 101 H CA -2.303 53.692 56.048 -0.088 0.000 1.240 101 H CB 1.854 31.612 29.762 -0.006 0.000 1.701 101 H HN -0.093 nan 8.280 nan 0.000 0.527 102 P HA 0.097 nan 4.420 nan 0.000 0.276 102 P C -0.272 176.999 177.300 -0.048 0.000 1.243 102 P CA -0.116 62.804 63.100 -0.300 0.000 0.768 102 P CB 0.627 31.770 31.700 -0.928 0.000 0.856 103 T N 4.013 118.610 114.554 0.071 0.000 2.829 103 T HA 0.411 4.758 4.350 -0.005 0.000 0.282 103 T C -0.306 174.596 174.700 0.337 0.000 0.990 103 T CA -0.336 61.871 62.100 0.177 0.000 1.028 103 T CB 0.571 69.485 68.868 0.077 0.000 0.951 103 T HN 0.161 nan 8.240 nan 0.000 0.460 104 L N 5.107 126.512 121.223 0.304 0.000 2.277 104 L HA 0.534 4.871 4.340 -0.005 0.000 0.284 104 L C -0.999 175.943 176.870 0.120 0.000 1.028 104 L CA -0.339 54.646 54.840 0.241 0.000 0.835 104 L CB 0.007 42.158 42.059 0.153 0.000 1.215 104 L HN 0.572 nan 8.230 nan 0.000 0.425 105 L N 3.641 124.925 121.223 0.101 0.000 2.360 105 L HA 0.641 4.979 4.340 -0.005 0.000 0.271 105 L C 0.588 177.513 176.870 0.092 0.000 1.057 105 L CA -0.607 54.281 54.840 0.081 0.000 0.803 105 L CB 1.775 43.854 42.059 0.033 0.000 1.207 105 L HN 0.687 nan 8.230 nan 0.000 0.445 106 T N -1.141 113.477 114.554 0.106 0.000 2.940 106 T HA 0.676 5.023 4.350 -0.005 0.000 0.288 106 T C -0.723 174.029 174.700 0.087 0.000 1.033 106 T CA -0.788 61.360 62.100 0.080 0.000 1.033 106 T CB 2.049 70.957 68.868 0.067 0.000 1.079 106 T HN 0.748 nan 8.240 nan 0.000 0.496 107 E N 0.470 120.701 120.200 0.051 0.000 2.366 107 E HA 0.624 4.971 4.350 -0.005 0.000 0.278 107 E C -0.808 175.786 176.600 -0.009 0.000 0.923 107 E CA -1.566 54.860 56.400 0.044 0.000 0.761 107 E CB 1.637 31.369 29.700 0.055 0.000 1.231 107 E HN 0.875 nan 8.360 nan 0.000 0.443 108 A N 2.936 125.744 122.820 -0.020 0.000 2.483 108 A HA 0.399 4.716 4.320 -0.005 0.000 0.238 108 A C -2.182 175.305 177.584 -0.162 0.000 1.070 108 A CA -0.929 51.044 52.037 -0.106 0.000 0.770 108 A CB -0.497 18.481 19.000 -0.036 0.000 1.008 108 A HN 0.505 nan 8.150 nan 0.000 0.497 109 P HA 0.220 nan 4.420 nan 0.000 0.269 109 P C 0.143 177.361 177.300 -0.137 0.000 1.215 109 P CA 0.035 62.986 63.100 -0.248 0.000 0.780 109 P CB 0.178 31.665 31.700 -0.355 0.000 0.898 110 L N -2.400 118.786 121.223 -0.061 0.000 3.839 110 L HA -0.281 4.056 4.340 -0.005 0.000 0.416 110 L C 0.396 177.271 176.870 0.010 0.000 1.195 110 L CA 0.018 54.848 54.840 -0.017 0.000 0.946 110 L CB -1.990 40.071 42.059 0.003 0.000 1.891 110 L HN 0.515 nan 8.230 nan 0.000 0.963 111 N N 1.455 120.161 118.700 0.009 0.000 2.497 111 N HA 0.314 5.051 4.740 -0.005 0.000 0.268 111 N C -2.006 173.537 175.510 0.055 0.000 1.171 111 N CA -1.030 52.046 53.050 0.043 0.000 0.948 111 N CB 0.798 39.315 38.487 0.049 0.000 1.069 111 N HN -0.044 nan 8.380 nan 0.000 0.460 112 P HA -0.018 nan 4.420 nan 0.000 0.266 112 P C 0.331 177.678 177.300 0.079 0.000 1.193 112 P CA -0.002 63.142 63.100 0.074 0.000 0.770 112 P CB 0.586 32.343 31.700 0.096 0.000 0.836 113 K N 2.113 122.548 120.400 0.059 0.000 2.097 113 K HA -0.119 4.198 4.320 -0.005 0.000 0.205 113 K C 1.782 178.419 176.600 0.062 0.000 1.050 113 K CA 1.383 57.701 56.287 0.052 0.000 0.938 113 K CB -0.484 32.038 32.500 0.037 0.000 0.718 113 K HN 0.480 nan 8.250 nan 0.000 0.442 114 A N 1.337 124.196 122.820 0.066 0.000 2.019 114 A HA -0.175 4.142 4.320 -0.005 0.000 0.219 114 A C 1.880 179.515 177.584 0.084 0.000 1.164 114 A CA 1.445 53.518 52.037 0.059 0.000 0.644 114 A CB -0.632 18.405 19.000 0.061 0.000 0.805 114 A HN 0.445 nan 8.150 nan 0.000 0.449 115 N N -0.507 118.292 118.700 0.166 0.000 2.171 115 N HA -0.150 4.587 4.740 -0.005 0.000 0.184 115 N C 2.075 177.748 175.510 0.272 0.000 1.021 115 N CA 1.293 54.535 53.050 0.320 0.000 0.854 115 N CB -0.135 38.540 38.487 0.314 0.000 0.994 115 N HN 0.589 nan 8.380 nan 0.000 0.426 116 R N 1.141 121.739 120.500 0.165 0.000 2.073 116 R HA -0.041 4.296 4.340 -0.005 0.000 0.229 116 R C 1.784 178.127 176.300 0.072 0.000 1.120 116 R CA 1.282 57.455 56.100 0.121 0.000 0.967 116 R CB 0.014 30.355 30.300 0.068 0.000 0.862 116 R HN 0.271 nan 8.270 nan 0.000 0.436 117 E N 0.052 120.282 120.200 0.050 0.000 2.204 117 E HA -0.227 4.120 4.350 -0.005 0.000 0.195 117 E C 1.771 178.367 176.600 -0.007 0.000 0.990 117 E CA 1.102 57.527 56.400 0.040 0.000 0.821 117 E CB 0.074 29.799 29.700 0.042 0.000 0.750 117 E HN 0.095 nan 8.360 nan 0.000 0.477 118 K N 0.822 121.160 120.400 -0.104 0.000 2.103 118 K HA -0.043 4.274 4.320 -0.005 0.000 0.204 118 K C 1.857 178.330 176.600 -0.212 0.000 1.052 118 K CA 1.047 57.144 56.287 -0.317 0.000 0.945 118 K CB 0.016 32.034 32.500 -0.803 0.000 0.722 118 K HN 0.030 nan 8.250 nan 0.000 0.443 119 M N -0.236 119.363 119.600 -0.001 0.000 2.067 119 M HA -0.164 4.313 4.480 -0.005 0.000 0.260 119 M C 1.957 178.240 176.300 -0.029 0.000 1.069 119 M CA 2.209 57.600 55.300 0.152 0.000 1.117 119 M CB -0.597 32.145 32.600 0.237 0.000 1.334 119 M HN 0.109 nan 8.290 nan 0.000 0.407 120 T N 0.038 114.566 114.554 -0.042 0.000 2.665 120 T HA -0.283 4.064 4.350 -0.005 0.000 0.268 120 T C 1.699 176.305 174.700 -0.156 0.000 1.035 120 T CA 1.861 63.897 62.100 -0.107 0.000 1.151 120 T CB -0.457 68.424 68.868 0.023 0.000 0.862 120 T HN 0.473 nan 8.240 nan 0.000 0.438 121 Q N 0.384 120.153 119.800 -0.051 0.000 2.045 121 Q HA -0.141 4.196 4.340 -0.005 0.000 0.206 121 Q C 2.347 178.346 176.000 -0.001 0.000 0.991 121 Q CA 1.670 57.480 55.803 0.012 0.000 0.851 121 Q CB -0.370 28.419 28.738 0.085 0.000 0.911 121 Q HN 0.557 nan 8.270 nan 0.000 0.418 122 I N 0.166 120.742 120.570 0.011 0.000 2.286 122 I HA -0.297 3.870 4.170 -0.005 0.000 0.248 122 I C 2.362 178.533 176.117 0.089 0.000 1.115 122 I CA 0.743 62.092 61.300 0.082 0.000 1.392 122 I CB -0.204 37.956 38.000 0.268 0.000 1.065 122 I HN 0.387 nan 8.210 nan 0.000 0.418 123 M N -0.447 119.124 119.600 -0.048 0.000 2.156 123 M HA -0.125 4.353 4.480 -0.005 0.000 0.264 123 M C 2.281 178.471 176.300 -0.183 0.000 1.067 123 M CA 1.888 57.117 55.300 -0.119 0.000 1.131 123 M CB -0.975 31.370 32.600 -0.424 0.000 1.368 123 M HN 0.123 nan 8.290 nan 0.000 0.416 124 F N 0.608 120.452 119.950 -0.176 0.000 2.293 124 F HA -0.068 4.457 4.527 -0.002 0.000 0.297 124 F C 2.312 178.089 175.800 -0.039 0.000 1.089 124 F CA 0.989 58.879 58.000 -0.183 0.000 1.377 124 F CB -0.364 38.311 39.000 -0.542 0.000 1.051 124 F HN 0.284 nan 8.300 nan 0.000 0.511 125 E N -1.185 119.101 120.200 0.144 0.000 2.175 125 E HA -0.018 4.330 4.350 -0.005 0.000 0.195 125 E C 1.974 178.587 176.600 0.021 0.000 0.934 125 E CA 1.235 57.707 56.400 0.120 0.000 0.870 125 E CB -0.175 29.608 29.700 0.137 0.000 0.838 125 E HN 0.197 nan 8.360 nan 0.000 0.474 126 T N 0.570 115.081 114.554 -0.072 0.000 2.894 126 T HA 0.008 4.355 4.350 -0.005 0.000 0.258 126 T C 1.050 175.533 174.700 -0.361 0.000 1.043 126 T CA 0.785 62.723 62.100 -0.271 0.000 1.141 126 T CB -0.078 68.509 68.868 -0.468 0.000 0.873 126 T HN 0.017 nan 8.240 nan 0.000 0.449 127 F N 1.199 121.181 119.950 0.053 0.000 2.653 127 F HA 0.392 4.913 4.527 -0.010 0.000 0.304 127 F C 0.674 176.412 175.800 -0.104 0.000 1.092 127 F CA -0.938 57.045 58.000 -0.029 0.000 1.279 127 F CB -0.558 38.379 39.000 -0.106 0.000 1.044 127 F HN -0.044 nan 8.300 nan 0.000 0.564 128 N N 0.431 119.180 118.700 0.082 0.000 2.696 128 N HA -0.175 4.562 4.740 -0.005 0.000 0.249 128 N C -0.053 175.479 175.510 0.037 0.000 1.090 128 N CA 0.964 54.057 53.050 0.072 0.000 0.716 128 N CB -1.835 36.686 38.487 0.056 0.000 1.020 128 N HN 0.262 nan 8.380 nan 0.000 0.548 129 V N -1.687 118.209 119.914 -0.030 0.000 2.788 129 V HA 0.126 4.243 4.120 -0.005 0.000 0.307 129 V C -0.425 175.690 176.094 0.034 0.000 1.069 129 V CA -0.691 61.545 62.300 -0.106 0.000 1.173 129 V CB 0.703 32.359 31.823 -0.279 0.000 0.925 129 V HN -0.019 nan 8.190 nan 0.000 0.492 130 P HA 0.222 nan 4.420 nan 0.000 0.222 130 P C 0.336 177.707 177.300 0.119 0.000 1.153 130 P CA 1.657 64.781 63.100 0.040 0.000 0.798 130 P CB 0.372 32.032 31.700 -0.067 0.000 0.796 131 A N -1.082 121.763 122.820 0.041 0.000 2.586 131 A HA 0.799 5.116 4.320 -0.005 0.000 0.290 131 A C -1.230 176.369 177.584 0.026 0.000 1.086 131 A CA -0.528 51.590 52.037 0.137 0.000 0.665 131 A CB 0.990 19.955 19.000 -0.059 0.000 1.279 131 A HN 0.096 nan 8.150 nan 0.000 0.423 132 M N -1.148 118.623 119.600 0.286 0.000 3.069 132 M HA 0.812 5.289 4.480 -0.005 0.000 0.274 132 M C -1.404 175.212 176.300 0.527 0.000 1.146 132 M CA -0.470 55.048 55.300 0.365 0.000 0.807 132 M CB 1.088 33.613 32.600 -0.125 0.000 1.621 132 M HN 1.401 nan 8.290 nan 0.000 0.521 133 Y N -0.393 120.049 120.300 0.235 0.000 2.521 133 Y HA 0.751 5.297 4.550 -0.006 0.000 0.332 133 Y C -2.088 173.857 175.900 0.074 0.000 1.121 133 Y CA -0.915 57.258 58.100 0.121 0.000 1.037 133 Y CB 2.052 40.538 38.460 0.042 0.000 1.330 133 Y HN 0.751 nan 8.280 nan 0.000 0.452 134 V N 5.136 124.870 119.914 -0.300 0.000 2.334 134 V HA 0.821 4.938 4.120 -0.005 0.000 0.281 134 V C -0.165 175.873 176.094 -0.092 0.000 1.016 134 V CA -0.315 61.914 62.300 -0.118 0.000 0.832 134 V CB 0.749 32.508 31.823 -0.106 0.000 0.999 134 V HN 0.847 nan 8.190 nan 0.000 0.439 135 A N 5.523 128.410 122.820 0.111 0.000 2.320 135 A HA 0.848 5.165 4.320 -0.005 0.000 0.334 135 A C -0.321 177.300 177.584 0.060 0.000 1.147 135 A CA -0.759 51.371 52.037 0.154 0.000 0.820 135 A CB 0.792 19.883 19.000 0.151 0.000 1.218 135 A HN 0.775 nan 8.150 nan 0.000 0.482 136 I N 2.512 123.109 120.570 0.046 0.000 2.421 136 I HA -0.022 4.146 4.170 -0.005 0.000 0.291 136 I C 1.414 177.508 176.117 -0.038 0.000 1.089 136 I CA 0.066 61.360 61.300 -0.010 0.000 1.354 136 I CB 0.696 38.683 38.000 -0.023 0.000 1.413 136 I HN 0.899 nan 8.210 nan 0.000 0.513 137 Q N 4.843 124.618 119.800 -0.042 0.000 2.047 137 Q HA -0.315 4.022 4.340 -0.005 0.000 0.211 137 Q C 2.317 178.278 176.000 -0.065 0.000 1.005 137 Q CA 2.504 58.282 55.803 -0.040 0.000 0.866 137 Q CB -0.201 28.515 28.738 -0.036 0.000 0.938 137 Q HN 0.922 nan 8.270 nan 0.000 0.414 138 A N 0.208 122.974 122.820 -0.091 0.000 1.908 138 A HA -0.174 4.143 4.320 -0.005 0.000 0.218 138 A C 2.355 179.850 177.584 -0.149 0.000 1.181 138 A CA 1.700 53.677 52.037 -0.099 0.000 0.627 138 A CB -0.804 18.137 19.000 -0.097 0.000 0.818 138 A HN 0.249 nan 8.150 nan 0.000 0.445 139 V N 0.192 119.998 119.914 -0.179 0.000 2.332 139 V HA -0.284 3.833 4.120 -0.005 0.000 0.248 139 V C 2.556 178.353 176.094 -0.495 0.000 1.055 139 V CA 1.997 64.094 62.300 -0.339 0.000 1.038 139 V CB -0.843 30.831 31.823 -0.248 0.000 0.651 139 V HN 0.581 nan 8.190 nan 0.000 0.450 140 L N -0.149 120.948 121.223 -0.210 0.000 2.046 140 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 140 L C 2.640 179.462 176.870 -0.080 0.000 1.077 140 L CA 1.744 56.545 54.840 -0.064 0.000 0.747 140 L CB -0.756 41.291 42.059 -0.021 0.000 0.896 140 L HN 0.301 nan 8.230 nan 0.000 0.432 141 S N 0.128 115.773 115.700 -0.091 0.000 2.383 141 S HA -0.199 4.268 4.470 -0.005 0.000 0.229 141 S C 1.862 176.414 174.600 -0.080 0.000 1.030 141 S CA 1.357 59.525 58.200 -0.055 0.000 1.002 141 S CB -0.353 62.819 63.200 -0.045 0.000 0.829 141 S HN 0.244 nan 8.310 nan 0.000 0.467 142 L N 0.643 121.757 121.223 -0.182 0.000 2.017 142 L HA -0.071 4.266 4.340 -0.005 0.000 0.208 142 L C 1.936 178.735 176.870 -0.119 0.000 1.073 142 L CA 1.770 56.496 54.840 -0.190 0.000 0.745 142 L CB -0.748 41.125 42.059 -0.309 0.000 0.894 142 L HN 0.234 nan 8.230 nan 0.000 0.432 143 Y N -0.182 120.077 120.300 -0.069 0.000 2.224 143 Y HA -0.148 4.399 4.550 -0.006 0.000 0.289 143 Y C 2.578 178.439 175.900 -0.065 0.000 1.146 143 Y CA 0.786 58.835 58.100 -0.085 0.000 1.182 143 Y CB -1.555 36.830 38.460 -0.126 0.000 0.983 143 Y HN 0.290 nan 8.280 nan 0.000 0.524 144 A N 0.042 122.918 122.820 0.094 0.000 1.908 144 A HA -0.237 4.080 4.320 -0.005 0.000 0.218 144 A C 2.481 180.094 177.584 0.048 0.000 1.181 144 A CA 2.327 54.399 52.037 0.058 0.000 0.627 144 A CB -1.144 17.888 19.000 0.053 0.000 0.818 144 A HN 0.505 nan 8.150 nan 0.000 0.445 145 S N -1.706 114.015 115.700 0.034 0.000 2.447 145 S HA 0.305 4.772 4.470 -0.005 0.000 0.233 145 S C 1.373 175.992 174.600 0.031 0.000 1.006 145 S CA 1.253 59.470 58.200 0.028 0.000 0.957 145 S CB -0.487 62.722 63.200 0.014 0.000 0.773 145 S HN 2.075 nan 8.310 nan 0.000 0.507 146 G N 0.692 109.517 108.800 0.042 0.000 2.215 146 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.198 146 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.198 146 G C -0.221 174.702 174.900 0.039 0.000 1.047 146 G CA -0.409 44.715 45.100 0.040 0.000 0.747 146 G HN 0.628 nan 8.290 nan 0.000 0.495 147 R N -0.869 119.661 120.500 0.049 0.000 2.673 147 R HA 0.666 5.003 4.340 -0.005 0.000 0.281 147 R C 1.321 177.644 176.300 0.039 0.000 0.991 147 R CA -0.210 55.905 56.100 0.026 0.000 0.896 147 R CB 1.437 31.735 30.300 -0.003 0.000 1.201 147 R HN 0.291 nan 8.270 nan 0.000 0.457 148 T N -2.861 111.705 114.554 0.019 0.000 3.039 148 T HA 0.082 4.429 4.350 -0.005 0.000 0.250 148 T C 0.691 175.344 174.700 -0.078 0.000 1.052 148 T CA 0.471 62.574 62.100 0.006 0.000 1.125 148 T CB 0.374 69.223 68.868 -0.031 0.000 0.908 148 T HN 0.387 nan 8.240 nan 0.000 0.473 149 T N 1.284 115.805 114.554 -0.056 0.000 2.807 149 T HA 0.708 5.055 4.350 -0.005 0.000 0.279 149 T C -0.175 174.529 174.700 0.007 0.000 0.993 149 T CA -0.208 61.882 62.100 -0.017 0.000 0.970 149 T CB 1.398 70.279 68.868 0.021 0.000 0.950 149 T HN 0.790 nan 8.240 nan 0.000 0.441 150 G N 1.687 110.494 108.800 0.012 0.000 2.358 150 G HA2 0.364 4.321 3.960 -0.005 0.000 0.301 150 G HA3 0.364 4.321 3.960 -0.005 0.000 0.301 150 G C -1.741 173.150 174.900 -0.015 0.000 1.539 150 G CA -0.990 44.112 45.100 0.002 0.000 0.893 150 G HN 0.871 nan 8.290 nan 0.000 0.636 151 I N 1.985 122.544 120.570 -0.018 0.000 2.301 151 I HA 0.537 4.704 4.170 -0.005 0.000 0.292 151 I C -0.019 176.086 176.117 -0.020 0.000 1.046 151 I CA -0.748 60.535 61.300 -0.028 0.000 1.282 151 I CB 0.580 38.549 38.000 -0.051 0.000 1.409 151 I HN 0.282 nan 8.210 nan 0.000 0.484 152 V N 7.900 127.798 119.914 -0.027 0.000 2.686 152 V HA 0.264 4.381 4.120 -0.005 0.000 0.295 152 V C -0.157 175.934 176.094 -0.006 0.000 1.057 152 V CA -0.635 61.651 62.300 -0.023 0.000 1.012 152 V CB 1.600 33.395 31.823 -0.046 0.000 1.006 152 V HN 0.579 nan 8.190 nan 0.000 0.477 153 L N 3.696 124.919 121.223 -0.000 0.000 2.342 153 L HA 0.614 4.951 4.340 -0.005 0.000 0.276 153 L C -0.885 175.986 176.870 0.001 0.000 0.997 153 L CA 0.086 54.928 54.840 0.004 0.000 0.838 153 L CB 1.396 43.456 42.059 0.002 0.000 1.224 153 L HN 0.664 nan 8.230 nan 0.000 0.416 154 D N 2.947 123.356 120.400 0.016 0.000 2.453 154 D HA 0.292 4.930 4.640 -0.005 0.000 0.238 154 D C -1.261 175.050 176.300 0.018 0.000 1.088 154 D CA 0.090 54.098 54.000 0.013 0.000 0.854 154 D CB 1.580 42.391 40.800 0.019 0.000 1.076 154 D HN 0.401 nan 8.370 nan 0.000 0.533 155 S N 2.544 118.236 115.700 -0.013 0.000 2.498 155 S HA 0.694 5.162 4.470 -0.005 0.000 0.324 155 S C 0.453 175.033 174.600 -0.035 0.000 1.071 155 S CA -0.479 57.705 58.200 -0.026 0.000 1.113 155 S CB 0.715 63.891 63.200 -0.039 0.000 0.976 155 S HN 0.500 nan 8.310 nan 0.000 0.462 156 G N 2.670 111.455 108.800 -0.025 0.000 3.022 156 G HA2 0.204 4.161 3.960 -0.005 0.000 0.157 156 G HA3 0.204 4.161 3.960 -0.005 0.000 0.157 156 G C 0.252 175.121 174.900 -0.052 0.000 1.468 156 G CA -0.013 45.062 45.100 -0.041 0.000 1.058 156 G HN 0.633 nan 8.290 nan 0.000 0.581 157 D N -1.849 118.517 120.400 -0.056 0.000 2.380 157 D HA 0.151 4.788 4.640 -0.005 0.000 0.212 157 D C 2.084 178.342 176.300 -0.071 0.000 1.021 157 D CA 1.205 55.164 54.000 -0.069 0.000 0.884 157 D CB 0.128 40.879 40.800 -0.082 0.000 1.001 157 D HN 0.358 nan 8.370 nan 0.000 0.506 158 G N -0.441 108.331 108.800 -0.046 0.000 2.748 158 G HA2 0.335 4.292 3.960 -0.005 0.000 0.204 158 G HA3 0.335 4.292 3.960 -0.005 0.000 0.204 158 G C -0.056 174.903 174.900 0.099 0.000 1.095 158 G CA 0.314 45.408 45.100 -0.010 0.000 0.775 158 G HN 0.182 nan 8.290 nan 0.000 0.531 159 V N 0.072 120.010 119.914 0.040 0.000 3.120 159 V HA 0.691 4.809 4.120 -0.005 0.000 0.303 159 V C -1.509 174.554 176.094 -0.051 0.000 1.238 159 V CA -0.450 61.840 62.300 -0.016 0.000 1.008 159 V CB 2.294 34.128 31.823 0.018 0.000 1.064 159 V HN 0.061 nan 8.190 nan 0.000 0.434 160 T N 3.814 118.263 114.554 -0.175 0.000 2.841 160 T HA 0.730 5.077 4.350 -0.005 0.000 0.283 160 T C -1.380 173.144 174.700 -0.293 0.000 1.000 160 T CA -0.230 61.781 62.100 -0.148 0.000 0.977 160 T CB 1.089 69.871 68.868 -0.143 0.000 0.979 160 T HN 0.810 nan 8.240 nan 0.000 0.446 161 H N 1.207 120.246 119.070 -0.052 0.000 2.771 161 H HA 0.427 4.979 4.556 -0.006 0.000 0.361 161 H C -0.633 174.669 175.328 -0.043 0.000 1.108 161 H CA -0.671 55.350 56.048 -0.045 0.000 1.201 161 H CB 1.326 31.066 29.762 -0.037 0.000 1.681 161 H HN 0.504 nan 8.280 nan 0.000 0.534 162 N N 1.726 120.478 118.700 0.087 0.000 2.469 162 N HA 0.381 5.118 4.740 -0.005 0.000 0.253 162 N C -1.416 174.119 175.510 0.042 0.000 0.970 162 N CA -0.398 52.676 53.050 0.040 0.000 0.940 162 N CB 1.570 40.064 38.487 0.010 0.000 1.128 162 N HN 0.125 nan 8.380 nan 0.000 0.503 163 V N 4.276 124.202 119.914 0.019 0.000 2.325 163 V HA 0.409 4.526 4.120 -0.005 0.000 0.280 163 V C -2.186 173.898 176.094 -0.017 0.000 1.016 163 V CA -1.718 60.580 62.300 -0.003 0.000 0.818 163 V CB 1.161 32.966 31.823 -0.031 0.000 1.019 163 V HN 0.546 nan 8.190 nan 0.000 0.434 164 P HA 0.481 nan 4.420 nan 0.000 0.287 164 P C -0.780 176.530 177.300 0.017 0.000 1.281 164 P CA -0.078 63.016 63.100 -0.010 0.000 0.781 164 P CB 1.282 32.969 31.700 -0.022 0.000 0.903 165 I N 3.854 124.438 120.570 0.022 0.000 2.498 165 I HA 0.378 4.545 4.170 -0.005 0.000 0.290 165 I C -0.795 175.396 176.117 0.123 0.000 1.032 165 I CA -1.061 60.265 61.300 0.043 0.000 1.073 165 I CB 2.097 40.065 38.000 -0.053 0.000 1.251 165 I HN 0.287 nan 8.210 nan 0.000 0.426 166 Y N 4.837 125.151 120.300 0.023 0.000 2.361 166 Y HA 0.284 4.831 4.550 -0.005 0.000 0.337 166 Y C 0.340 176.265 175.900 0.043 0.000 0.965 166 Y CA -0.895 57.226 58.100 0.036 0.000 1.091 166 Y CB 1.204 39.699 38.460 0.059 0.000 1.182 166 Y HN 0.714 nan 8.280 nan 0.000 0.450 167 E N 4.376 124.236 120.200 -0.566 0.000 2.328 167 E HA -0.305 4.042 4.350 -0.005 0.000 0.233 167 E C 1.095 177.450 176.600 -0.409 0.000 1.219 167 E CA 1.009 57.110 56.400 -0.500 0.000 0.717 167 E CB -1.314 28.022 29.700 -0.606 0.000 1.210 167 E HN 1.251 nan 8.360 nan 0.000 0.381 168 G N -1.003 107.641 108.800 -0.259 0.000 2.253 168 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.251 168 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.251 168 G C -0.025 174.735 174.900 -0.233 0.000 0.998 168 G CA 0.485 45.451 45.100 -0.223 0.000 0.621 168 G HN 0.395 nan 8.290 nan 0.000 0.524 169 Y N 1.636 121.956 120.300 0.034 0.000 2.383 169 Y HA 0.596 5.143 4.550 -0.005 0.000 0.344 169 Y C 0.883 176.812 175.900 0.048 0.000 0.986 169 Y CA -0.444 57.688 58.100 0.054 0.000 1.175 169 Y CB 1.384 39.890 38.460 0.077 0.000 1.152 169 Y HN 0.419 nan 8.280 nan 0.000 0.511 170 A N 5.589 128.506 122.820 0.161 0.000 2.451 170 A HA 0.324 4.642 4.320 -0.005 0.000 0.266 170 A C -0.166 177.476 177.584 0.098 0.000 1.119 170 A CA -0.552 51.534 52.037 0.082 0.000 0.786 170 A CB -0.210 18.802 19.000 0.021 0.000 1.061 170 A HN 0.868 nan 8.150 nan 0.000 0.503 171 L N 5.258 126.535 121.223 0.091 0.000 2.456 171 L HA 0.131 4.468 4.340 -0.005 0.000 0.277 171 L C -1.411 175.494 176.870 0.059 0.000 1.124 171 L CA -1.339 53.554 54.840 0.088 0.000 0.880 171 L CB 0.798 42.903 42.059 0.076 0.000 1.192 171 L HN 0.570 nan 8.230 nan 0.000 0.463 172 P HA -0.131 nan 4.420 nan 0.000 0.216 172 P C 1.296 178.552 177.300 -0.073 0.000 1.153 172 P CA 1.182 64.260 63.100 -0.037 0.000 0.844 172 P CB 0.093 31.733 31.700 -0.100 0.000 0.787 173 H N -0.668 118.403 119.070 0.002 0.000 2.521 173 H HA 0.115 4.668 4.556 -0.004 0.000 0.286 173 H C 1.621 176.942 175.328 -0.011 0.000 1.034 173 H CA 1.355 57.400 56.048 -0.005 0.000 1.278 173 H CB -0.114 29.642 29.762 -0.011 0.000 1.386 173 H HN 0.130 nan 8.280 nan 0.000 0.567 174 A N 0.813 123.685 122.820 0.086 0.000 2.147 174 A HA 0.145 4.462 4.320 -0.005 0.000 0.211 174 A C 1.209 178.801 177.584 0.014 0.000 1.160 174 A CA -0.298 51.758 52.037 0.031 0.000 0.781 174 A CB 0.007 19.012 19.000 0.009 0.000 0.842 174 A HN 0.112 nan 8.150 nan 0.000 0.475 175 I N 2.239 122.820 120.570 0.018 0.000 2.683 175 I HA 0.012 4.180 4.170 -0.005 0.000 0.286 175 I C -0.117 176.023 176.117 0.038 0.000 1.175 175 I CA 0.391 61.709 61.300 0.030 0.000 1.429 175 I CB 0.562 38.581 38.000 0.032 0.000 1.371 175 I HN 0.251 nan 8.210 nan 0.000 0.569 176 M N 7.062 126.689 119.600 0.044 0.000 2.436 176 M HA 0.471 4.948 4.480 -0.005 0.000 0.331 176 M C -0.318 175.979 176.300 -0.005 0.000 1.135 176 M CA -0.444 54.863 55.300 0.012 0.000 0.987 176 M CB 1.711 34.304 32.600 -0.011 0.000 1.687 176 M HN 0.542 nan 8.290 nan 0.000 0.445 177 R N 2.019 122.464 120.500 -0.090 0.000 2.778 177 R HA 0.850 5.187 4.340 -0.005 0.000 0.277 177 R C -1.991 174.148 176.300 -0.268 0.000 0.977 177 R CA -0.736 55.185 56.100 -0.298 0.000 0.950 177 R CB 1.724 31.893 30.300 -0.218 0.000 1.165 177 R HN 0.576 nan 8.270 nan 0.000 0.474 178 L N 2.835 123.845 121.223 -0.355 0.000 2.580 178 L HA 0.331 4.668 4.340 -0.005 0.000 0.266 178 L C -1.659 175.041 176.870 -0.285 0.000 0.955 178 L CA -0.299 54.386 54.840 -0.258 0.000 0.886 178 L CB 2.114 44.053 42.059 -0.200 0.000 1.263 178 L HN 0.671 nan 8.230 nan 0.000 0.406 179 D N 5.720 125.939 120.400 -0.301 0.000 3.032 179 D HA 0.297 4.934 4.640 -0.005 0.000 0.241 179 D C -0.477 175.693 176.300 -0.217 0.000 1.196 179 D CA 0.771 54.535 54.000 -0.392 0.000 0.927 179 D CB -0.151 40.281 40.800 -0.613 0.000 1.129 179 D HN 0.361 nan 8.370 nan 0.000 0.458 180 L N 0.525 121.653 121.223 -0.158 0.000 2.482 180 L HA 0.661 4.998 4.340 -0.005 0.000 0.269 180 L C -1.169 175.648 176.870 -0.088 0.000 0.967 180 L CA -0.332 54.442 54.840 -0.110 0.000 0.851 180 L CB 1.141 43.122 42.059 -0.129 0.000 1.242 180 L HN 0.165 nan 8.230 nan 0.000 0.404 181 A N 2.609 125.397 122.820 -0.053 0.000 2.534 181 A HA 0.669 4.986 4.320 -0.005 0.000 0.300 181 A C 0.862 178.435 177.584 -0.018 0.000 1.223 181 A CA 0.096 52.111 52.037 -0.037 0.000 0.666 181 A CB 0.434 19.413 19.000 -0.035 0.000 1.316 181 A HN 0.754 nan 8.150 nan 0.000 0.468 182 G N -0.279 108.512 108.800 -0.014 0.000 2.547 182 G HA2 -0.283 3.675 3.960 -0.005 0.000 0.221 182 G HA3 -0.283 3.675 3.960 -0.005 0.000 0.221 182 G C 1.468 176.357 174.900 -0.018 0.000 1.140 182 G CA 1.651 46.749 45.100 -0.004 0.000 0.760 182 G HN 0.768 nan 8.290 nan 0.000 0.583 183 R N 0.043 120.512 120.500 -0.052 0.000 2.066 183 R HA -0.071 4.266 4.340 -0.005 0.000 0.232 183 R C 2.260 178.536 176.300 -0.040 0.000 1.131 183 R CA 1.551 57.608 56.100 -0.073 0.000 0.955 183 R CB -0.259 29.953 30.300 -0.147 0.000 0.851 183 R HN 0.247 nan 8.270 nan 0.000 0.432 184 D N 0.642 121.024 120.400 -0.030 0.000 2.123 184 D HA -0.193 4.444 4.640 -0.005 0.000 0.196 184 D C 1.982 178.296 176.300 0.023 0.000 0.992 184 D CA 1.211 55.206 54.000 -0.009 0.000 0.833 184 D CB -0.149 40.637 40.800 -0.024 0.000 0.954 184 D HN 0.287 nan 8.370 nan 0.000 0.455 185 L N 0.651 121.888 121.223 0.024 0.000 2.046 185 L HA -0.145 4.192 4.340 -0.005 0.000 0.208 185 L C 2.561 179.472 176.870 0.069 0.000 1.077 185 L CA 1.168 56.047 54.840 0.065 0.000 0.747 185 L CB -0.820 41.290 42.059 0.086 0.000 0.896 185 L HN 0.021 nan 8.230 nan 0.000 0.432 186 T N -0.772 113.796 114.554 0.025 0.000 2.720 186 T HA -0.177 4.170 4.350 -0.005 0.000 0.268 186 T C 1.394 176.080 174.700 -0.024 0.000 1.037 186 T CA 1.626 63.715 62.100 -0.019 0.000 1.144 186 T CB -0.289 68.557 68.868 -0.037 0.000 0.864 186 T HN 0.321 nan 8.240 nan 0.000 0.444 187 D N 0.116 120.521 120.400 0.008 0.000 2.117 187 D HA -0.072 4.565 4.640 -0.005 0.000 0.197 187 D C 1.681 178.011 176.300 0.050 0.000 0.987 187 D CA 0.854 54.867 54.000 0.021 0.000 0.829 187 D CB -0.506 40.313 40.800 0.030 0.000 0.961 187 D HN 0.415 nan 8.370 nan 0.000 0.460 188 Y N 1.115 121.385 120.300 -0.049 0.000 2.181 188 Y HA -0.148 4.398 4.550 -0.006 0.000 0.288 188 Y C 2.040 177.897 175.900 -0.071 0.000 1.146 188 Y CA 0.867 58.935 58.100 -0.053 0.000 1.164 188 Y CB -0.451 37.969 38.460 -0.067 0.000 0.982 188 Y HN -0.043 nan 8.280 nan 0.000 0.515 189 L N 0.185 121.300 121.223 -0.179 0.000 2.046 189 L HA -0.223 4.114 4.340 -0.005 0.000 0.208 189 L C 2.215 178.935 176.870 -0.249 0.000 1.077 189 L CA 1.948 56.619 54.840 -0.281 0.000 0.747 189 L CB -0.844 41.101 42.059 -0.191 0.000 0.896 189 L HN 0.337 nan 8.230 nan 0.000 0.432 190 M N -0.576 118.922 119.600 -0.169 0.000 2.082 190 M HA -0.296 4.181 4.480 -0.005 0.000 0.258 190 M C 2.353 178.628 176.300 -0.041 0.000 1.069 190 M CA 2.297 57.545 55.300 -0.087 0.000 1.102 190 M CB -0.498 32.093 32.600 -0.016 0.000 1.336 190 M HN 0.237 nan 8.290 nan 0.000 0.404 191 K N 1.266 121.611 120.400 -0.091 0.000 2.032 191 K HA -0.177 4.140 4.320 -0.005 0.000 0.209 191 K C 1.719 178.233 176.600 -0.144 0.000 1.048 191 K CA 1.729 57.965 56.287 -0.086 0.000 0.927 191 K CB -0.368 32.092 32.500 -0.067 0.000 0.712 191 K HN 0.554 nan 8.250 nan 0.000 0.441 192 I N -1.334 119.048 120.570 -0.313 0.000 3.291 192 I HA -0.067 4.100 4.170 -0.005 0.000 0.279 192 I C 1.301 177.329 176.117 -0.148 0.000 1.294 192 I CA 0.747 61.871 61.300 -0.294 0.000 1.428 192 I CB -0.013 37.680 38.000 -0.512 0.000 1.070 192 I HN 0.081 nan 8.210 nan 0.000 0.478 193 L N 0.653 121.838 121.223 -0.063 0.000 2.375 193 L HA 0.030 4.367 4.340 -0.005 0.000 0.215 193 L C 2.355 179.325 176.870 0.167 0.000 1.108 193 L CA 0.655 55.571 54.840 0.126 0.000 0.830 193 L CB -0.384 41.798 42.059 0.205 0.000 0.959 193 L HN 0.210 nan 8.230 nan 0.000 0.457 194 T N -0.313 114.293 114.554 0.087 0.000 2.904 194 T HA -0.153 4.194 4.350 -0.005 0.000 0.267 194 T C 1.657 176.348 174.700 -0.015 0.000 1.059 194 T CA 1.368 63.504 62.100 0.059 0.000 1.137 194 T CB -0.093 68.801 68.868 0.044 0.000 0.879 194 T HN 0.548 nan 8.240 nan 0.000 0.467 195 E N 1.524 121.701 120.200 -0.038 0.000 2.274 195 E HA -0.121 4.226 4.350 -0.005 0.000 0.194 195 E C 2.167 178.708 176.600 -0.098 0.000 0.996 195 E CA 0.656 57.022 56.400 -0.057 0.000 0.840 195 E CB -0.215 29.456 29.700 -0.049 0.000 0.772 195 E HN 0.346 nan 8.360 nan 0.000 0.491 196 R N 0.315 120.731 120.500 -0.141 0.000 2.307 196 R HA 0.006 4.343 4.340 -0.005 0.000 0.199 196 R C 0.920 176.969 176.300 -0.419 0.000 1.000 196 R CA 0.873 56.817 56.100 -0.260 0.000 1.023 196 R CB 0.035 30.169 30.300 -0.277 0.000 0.908 196 R HN 0.398 nan 8.270 nan 0.000 0.473 197 G N -1.155 107.460 108.800 -0.309 0.000 2.184 197 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.206 197 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.206 197 G C -0.166 174.613 174.900 -0.202 0.000 0.995 197 G CA -0.186 44.758 45.100 -0.258 0.000 0.651 197 G HN 0.309 nan 8.290 nan 0.000 0.511 198 Y N 0.641 120.942 120.300 0.002 0.000 2.299 198 Y HA 0.552 5.100 4.550 -0.004 0.000 0.335 198 Y C 1.226 177.067 175.900 -0.099 0.000 1.287 198 Y CA 0.238 58.311 58.100 -0.044 0.000 1.424 198 Y CB 1.509 40.043 38.460 0.124 0.000 1.326 198 Y HN 0.111 nan 8.280 nan 0.000 0.567 199 S N 2.287 117.917 115.700 -0.117 0.000 2.060 199 S HA 0.401 4.868 4.470 -0.005 0.000 0.156 199 S C -1.433 172.998 174.600 -0.281 0.000 1.690 199 S CA -0.626 57.490 58.200 -0.140 0.000 1.238 199 S CB -0.904 62.227 63.200 -0.115 0.000 1.150 199 S HN 0.478 nan 8.310 nan 0.000 0.437 200 F N 2.719 122.689 119.950 0.034 0.000 2.334 200 F HA 0.399 4.922 4.527 -0.007 0.000 0.365 200 F C 0.925 176.726 175.800 0.001 0.000 1.124 200 F CA -0.366 57.636 58.000 0.004 0.000 1.166 200 F CB 1.318 40.306 39.000 -0.021 0.000 1.355 200 F HN 0.261 nan 8.300 nan 0.000 0.532 201 V N -0.124 119.864 119.914 0.122 0.000 3.103 201 V HA 0.027 4.144 4.120 -0.005 0.000 0.229 201 V C 1.055 177.190 176.094 0.067 0.000 1.304 201 V CA 0.306 62.653 62.300 0.078 0.000 1.298 201 V CB 0.392 32.239 31.823 0.039 0.000 1.093 201 V HN 0.618 nan 8.190 nan 0.000 0.489 202 T N 0.993 115.582 114.554 0.059 0.000 2.802 202 T HA 0.075 4.423 4.350 -0.005 0.000 0.305 202 T C 1.633 176.370 174.700 0.063 0.000 1.053 202 T CA 0.813 62.943 62.100 0.049 0.000 1.058 202 T CB 1.282 70.172 68.868 0.036 0.000 0.988 202 T HN 0.658 nan 8.240 nan 0.000 0.539 203 T N 1.134 115.718 114.554 0.051 0.000 2.904 203 T HA 0.031 4.378 4.350 -0.005 0.000 0.267 203 T C 2.213 176.947 174.700 0.055 0.000 1.059 203 T CA 0.943 63.075 62.100 0.054 0.000 1.137 203 T CB -0.606 68.292 68.868 0.050 0.000 0.879 203 T HN 0.640 nan 8.240 nan 0.000 0.467 204 A N 2.016 124.866 122.820 0.051 0.000 1.902 204 A HA -0.078 4.239 4.320 -0.005 0.000 0.217 204 A C 2.317 179.946 177.584 0.075 0.000 1.181 204 A CA 1.550 53.619 52.037 0.052 0.000 0.623 204 A CB -0.675 18.350 19.000 0.042 0.000 0.818 204 A HN 0.637 nan 8.150 nan 0.000 0.443 205 E N -0.886 119.375 120.200 0.101 0.000 2.150 205 E HA -0.182 4.165 4.350 -0.005 0.000 0.193 205 E C 2.230 178.922 176.600 0.153 0.000 0.985 205 E CA 0.919 57.429 56.400 0.183 0.000 0.814 205 E CB -0.152 29.691 29.700 0.238 0.000 0.752 205 E HN 0.604 nan 8.360 nan 0.000 0.466 206 R N 1.094 121.650 120.500 0.093 0.000 2.105 206 R HA -0.186 4.151 4.340 -0.005 0.000 0.239 206 R C 1.859 178.155 176.300 -0.008 0.000 1.135 206 R CA 1.367 57.486 56.100 0.031 0.000 0.967 206 R CB 0.104 30.425 30.300 0.035 0.000 0.861 206 R HN 0.064 nan 8.270 nan 0.000 0.442 207 E N 0.551 120.764 120.200 0.020 0.000 2.110 207 E HA -0.182 4.165 4.350 -0.005 0.000 0.193 207 E C 2.046 178.640 176.600 -0.009 0.000 0.988 207 E CA 1.203 57.610 56.400 0.012 0.000 0.804 207 E CB -0.183 29.537 29.700 0.034 0.000 0.745 207 E HN 0.512 nan 8.360 nan 0.000 0.458 208 I N 0.683 121.257 120.570 0.007 0.000 2.286 208 I HA -0.210 3.957 4.170 -0.005 0.000 0.248 208 I C 2.315 178.301 176.117 -0.219 0.000 1.115 208 I CA 0.731 62.027 61.300 -0.007 0.000 1.392 208 I CB -0.272 37.797 38.000 0.114 0.000 1.065 208 I HN -0.081 nan 8.210 nan 0.000 0.418 209 V N 0.868 120.594 119.914 -0.313 0.000 2.667 209 V HA -0.199 3.918 4.120 -0.005 0.000 0.252 209 V C 2.590 178.518 176.094 -0.276 0.000 1.065 209 V CA 1.505 63.524 62.300 -0.469 0.000 1.083 209 V CB -0.811 30.712 31.823 -0.500 0.000 0.692 209 V HN 0.416 nan 8.190 nan 0.000 0.468 210 R N 0.497 120.902 120.500 -0.159 0.000 2.066 210 R HA -0.203 4.134 4.340 -0.005 0.000 0.232 210 R C 2.172 178.418 176.300 -0.091 0.000 1.131 210 R CA 2.117 58.159 56.100 -0.097 0.000 0.955 210 R CB -0.458 29.811 30.300 -0.052 0.000 0.851 210 R HN 0.527 nan 8.270 nan 0.000 0.432 211 D N 0.434 120.789 120.400 -0.075 0.000 2.116 211 D HA -0.187 4.450 4.640 -0.005 0.000 0.193 211 D C 1.917 178.181 176.300 -0.060 0.000 0.998 211 D CA 1.721 55.711 54.000 -0.017 0.000 0.836 211 D CB -0.133 40.717 40.800 0.083 0.000 0.951 211 D HN 0.339 nan 8.370 nan 0.000 0.449 212 I N 0.316 120.722 120.570 -0.273 0.000 2.091 212 I HA -0.299 3.868 4.170 -0.005 0.000 0.239 212 I C 2.627 178.655 176.117 -0.149 0.000 1.061 212 I CA 1.434 62.502 61.300 -0.388 0.000 1.317 212 I CB -0.449 37.152 38.000 -0.666 0.000 1.031 212 I HN 0.085 nan 8.210 nan 0.000 0.401 213 K N 1.084 121.405 120.400 -0.131 0.000 2.059 213 K HA -0.273 4.044 4.320 -0.005 0.000 0.212 213 K C 1.921 178.552 176.600 0.053 0.000 1.050 213 K CA 2.137 58.421 56.287 -0.005 0.000 0.927 213 K CB -0.110 32.390 32.500 -0.001 0.000 0.714 213 K HN 0.431 nan 8.250 nan 0.000 0.447 214 E N -0.232 119.958 120.200 -0.016 0.000 2.107 214 E HA -0.112 4.235 4.350 -0.005 0.000 0.191 214 E C 2.112 178.721 176.600 0.015 0.000 0.982 214 E CA 0.665 57.041 56.400 -0.040 0.000 0.809 214 E CB 0.162 29.829 29.700 -0.054 0.000 0.756 214 E HN 0.217 nan 8.360 nan 0.000 0.459 215 K N 0.521 120.949 120.400 0.046 0.000 2.021 215 K HA 0.006 4.324 4.320 -0.005 0.000 0.205 215 K C 2.216 178.881 176.600 0.109 0.000 1.047 215 K CA 0.846 57.186 56.287 0.088 0.000 0.943 215 K CB -0.024 32.569 32.500 0.154 0.000 0.725 215 K HN 0.154 nan 8.250 nan 0.000 0.439 216 L N 0.232 121.522 121.223 0.111 0.000 2.362 216 L HA 0.096 4.433 4.340 -0.005 0.000 0.204 216 L C 1.230 178.236 176.870 0.226 0.000 1.060 216 L CA -0.245 54.682 54.840 0.145 0.000 0.827 216 L CB -0.118 42.009 42.059 0.113 0.000 1.027 216 L HN -0.021 nan 8.230 nan 0.000 0.474 217 C N 0.636 120.061 119.300 0.209 0.000 2.746 217 C HA 0.073 4.530 4.460 -0.005 0.000 0.403 217 C C 0.121 175.361 174.990 0.418 0.000 1.270 217 C CA -0.130 59.038 59.018 0.249 0.000 1.978 217 C CB -1.095 26.774 27.740 0.214 0.000 2.724 217 C HN 0.416 nan 8.230 nan 0.000 0.678 218 Y N -2.177 118.226 120.300 0.172 0.000 2.656 218 Y HA 0.620 5.167 4.550 -0.005 0.000 0.334 218 Y C -1.180 174.787 175.900 0.111 0.000 1.179 218 Y CA -1.397 56.808 58.100 0.174 0.000 1.050 218 Y CB 0.513 39.056 38.460 0.138 0.000 1.308 218 Y HN 0.243 nan 8.280 nan 0.000 0.456 219 V N 2.827 122.859 119.914 0.197 0.000 2.348 219 V HA 0.647 4.764 4.120 -0.005 0.000 0.270 219 V C 0.489 176.647 176.094 0.106 0.000 1.037 219 V CA -0.336 62.011 62.300 0.079 0.000 0.872 219 V CB 0.345 32.268 31.823 0.166 0.000 1.002 219 V HN 0.967 nan 8.190 nan 0.000 0.464 220 A N 4.521 127.330 122.820 -0.018 0.000 2.492 220 A HA 0.304 4.621 4.320 -0.005 0.000 0.254 220 A C 1.094 178.636 177.584 -0.070 0.000 1.091 220 A CA -0.228 51.775 52.037 -0.056 0.000 0.768 220 A CB 0.165 18.966 19.000 -0.331 0.000 1.028 220 A HN 0.879 nan 8.150 nan 0.000 0.498 221 L N 1.553 122.748 121.223 -0.047 0.000 2.042 221 L HA -0.047 4.290 4.340 -0.005 0.000 0.210 221 L C 0.488 177.305 176.870 -0.088 0.000 1.076 221 L CA 2.343 57.142 54.840 -0.068 0.000 0.749 221 L CB -0.210 41.825 42.059 -0.040 0.000 0.893 221 L HN 0.800 nan 8.230 nan 0.000 0.432 222 D N -2.917 117.434 120.400 -0.081 0.000 2.757 222 D HA 0.129 4.766 4.640 -0.005 0.000 0.249 222 D C 0.375 176.653 176.300 -0.038 0.000 1.168 222 D CA -0.516 53.458 54.000 -0.044 0.000 0.870 222 D CB 1.037 41.812 40.800 -0.042 0.000 1.411 222 D HN 0.005 nan 8.370 nan 0.000 0.525 223 F N 2.904 122.799 119.950 -0.092 0.000 2.060 223 F HA 0.006 4.530 4.527 -0.005 0.000 0.295 223 F C 1.941 177.741 175.800 0.000 0.000 1.120 223 F CA 1.516 59.499 58.000 -0.028 0.000 1.205 223 F CB 0.079 39.124 39.000 0.074 0.000 0.986 223 F HN 0.515 nan 8.300 nan 0.000 0.470 224 E N 0.136 120.372 120.200 0.061 0.000 2.033 224 E HA -0.293 4.054 4.350 -0.005 0.000 0.199 224 E C 1.957 178.483 176.600 -0.123 0.000 1.011 224 E CA 1.684 58.062 56.400 -0.037 0.000 0.815 224 E CB -0.324 29.408 29.700 0.053 0.000 0.755 224 E HN 0.386 nan 8.360 nan 0.000 0.451 225 N N 0.719 119.360 118.700 -0.097 0.000 2.060 225 N HA -0.219 4.518 4.740 -0.005 0.000 0.195 225 N C 1.733 177.137 175.510 -0.176 0.000 1.028 225 N CA 1.360 54.344 53.050 -0.110 0.000 0.861 225 N CB -0.437 37.995 38.487 -0.092 0.000 1.029 225 N HN 0.149 nan 8.380 nan 0.000 0.428 226 E N 0.171 120.185 120.200 -0.310 0.000 2.051 226 E HA -0.011 4.336 4.350 -0.005 0.000 0.192 226 E C 1.896 178.317 176.600 -0.298 0.000 0.991 226 E CA 0.938 57.038 56.400 -0.500 0.000 0.799 226 E CB -0.115 28.887 29.700 -1.164 0.000 0.748 226 E HN 0.190 nan 8.360 nan 0.000 0.449 227 M N -0.134 119.314 119.600 -0.253 0.000 2.149 227 M HA -0.132 4.345 4.480 -0.005 0.000 0.261 227 M C 2.266 178.543 176.300 -0.040 0.000 1.064 227 M CA 1.600 56.864 55.300 -0.060 0.000 1.102 227 M CB -1.046 31.388 32.600 -0.278 0.000 1.369 227 M HN 0.229 nan 8.290 nan 0.000 0.408 228 A N -0.361 122.415 122.820 -0.074 0.000 1.969 228 A HA -0.105 4.213 4.320 -0.005 0.000 0.218 228 A C 2.271 179.839 177.584 -0.025 0.000 1.169 228 A CA 1.980 53.993 52.037 -0.040 0.000 0.635 228 A CB -0.928 18.046 19.000 -0.043 0.000 0.810 228 A HN 0.477 nan 8.150 nan 0.000 0.445 229 T N 0.142 114.674 114.554 -0.036 0.000 2.821 229 T HA 0.054 4.401 4.350 -0.005 0.000 0.267 229 T C 2.184 176.897 174.700 0.021 0.000 1.046 229 T CA 1.317 63.407 62.100 -0.016 0.000 1.139 229 T CB -0.307 68.540 68.868 -0.036 0.000 0.871 229 T HN 0.564 nan 8.240 nan 0.000 0.454 230 A N 1.273 124.126 122.820 0.055 0.000 1.930 230 A HA 0.290 4.607 4.320 -0.005 0.000 0.217 230 A C 2.572 180.181 177.584 0.042 0.000 1.175 230 A CA 1.545 53.633 52.037 0.085 0.000 0.627 230 A CB -0.864 18.229 19.000 0.155 0.000 0.815 230 A HN 0.487 nan 8.150 nan 0.000 0.443 231 A N 0.112 122.946 122.820 0.024 0.000 1.929 231 A HA -0.000 4.317 4.320 -0.005 0.000 0.216 231 A C 2.457 180.047 177.584 0.010 0.000 1.176 231 A CA 2.079 54.123 52.037 0.012 0.000 0.628 231 A CB -0.625 18.379 19.000 0.005 0.000 0.816 231 A HN 0.841 nan 8.150 nan 0.000 0.444 232 S N -0.619 115.085 115.700 0.008 0.000 2.404 232 S HA 0.118 4.586 4.470 -0.005 0.000 0.223 232 S C 1.111 175.716 174.600 0.008 0.000 1.040 232 S CA 0.654 58.857 58.200 0.005 0.000 0.957 232 S CB -0.528 62.672 63.200 -0.000 0.000 0.826 232 S HN 0.865 nan 8.310 nan 0.000 0.491 233 S N 1.107 116.814 115.700 0.013 0.000 2.715 233 S HA 0.666 5.134 4.470 -0.005 0.000 0.307 233 S C 0.087 174.702 174.600 0.026 0.000 1.119 233 S CA -0.093 58.117 58.200 0.016 0.000 0.937 233 S CB 1.613 64.820 63.200 0.012 0.000 1.150 233 S HN 0.545 nan 8.310 nan 0.000 0.521 234 S N -0.502 115.213 115.700 0.026 0.000 2.651 234 S HA 0.199 4.666 4.470 -0.005 0.000 0.246 234 S C 1.187 175.810 174.600 0.039 0.000 1.039 234 S CA 0.128 58.349 58.200 0.036 0.000 1.013 234 S CB -0.524 62.695 63.200 0.031 0.000 0.861 234 S HN 0.895 nan 8.310 nan 0.000 0.485 235 S N 1.790 117.510 115.700 0.034 0.000 2.406 235 S HA 0.128 4.595 4.470 -0.005 0.000 0.228 235 S C 1.474 176.099 174.600 0.041 0.000 1.020 235 S CA 0.219 58.435 58.200 0.027 0.000 0.965 235 S CB -0.777 62.430 63.200 0.012 0.000 0.798 235 S HN 0.572 nan 8.310 nan 0.000 0.488 236 L N 1.238 122.504 121.223 0.072 0.000 2.599 236 L HA 0.257 4.595 4.340 -0.005 0.000 0.230 236 L C 0.510 177.463 176.870 0.137 0.000 1.141 236 L CA 0.237 55.151 54.840 0.124 0.000 0.877 236 L CB -0.477 41.715 42.059 0.222 0.000 1.009 236 L HN 0.372 nan 8.230 nan 0.000 0.447 237 E N 1.243 121.501 120.200 0.096 0.000 2.366 237 E HA 0.281 4.628 4.350 -0.005 0.000 0.266 237 E C -0.248 176.404 176.600 0.087 0.000 1.051 237 E CA -0.156 56.300 56.400 0.092 0.000 0.884 237 E CB 1.072 30.816 29.700 0.074 0.000 1.006 237 E HN -0.072 nan 8.360 nan 0.000 0.417 238 K N 1.257 121.715 120.400 0.096 0.000 2.513 238 K HA 0.330 4.647 4.320 -0.005 0.000 0.251 238 K C -1.013 175.651 176.600 0.106 0.000 0.939 238 K CA -0.587 55.756 56.287 0.095 0.000 0.793 238 K CB 2.292 34.857 32.500 0.107 0.000 1.241 238 K HN 0.353 nan 8.250 nan 0.000 0.431 239 S N 1.463 117.221 115.700 0.097 0.000 2.586 239 S HA 0.404 4.871 4.470 -0.005 0.000 0.274 239 S C -0.916 173.773 174.600 0.149 0.000 1.281 239 S CA -0.405 57.859 58.200 0.106 0.000 1.035 239 S CB 0.453 63.693 63.200 0.066 0.000 0.962 239 S HN 0.496 nan 8.310 nan 0.000 0.512 240 Y N 1.388 121.692 120.300 0.006 0.000 2.354 240 Y HA 0.327 4.873 4.550 -0.007 0.000 0.330 240 Y C -0.516 175.380 175.900 -0.006 0.000 1.011 240 Y CA -0.628 57.468 58.100 -0.007 0.000 1.099 240 Y CB 1.065 39.508 38.460 -0.029 0.000 1.179 240 Y HN 0.695 nan 8.280 nan 0.000 0.442 241 E N 6.724 126.630 120.200 -0.491 0.000 2.180 241 E HA 0.296 4.643 4.350 -0.005 0.000 0.283 241 E C -0.987 175.364 176.600 -0.415 0.000 1.061 241 E CA -0.326 55.875 56.400 -0.333 0.000 0.861 241 E CB 0.599 30.145 29.700 -0.256 0.000 1.056 241 E HN 0.756 nan 8.360 nan 0.000 0.407 242 L N 6.166 127.355 121.223 -0.058 0.000 2.453 242 L HA 0.143 4.480 4.340 -0.005 0.000 0.261 242 L C -1.408 175.471 176.870 0.014 0.000 1.179 242 L CA -1.629 53.266 54.840 0.091 0.000 0.813 242 L CB 0.346 42.489 42.059 0.141 0.000 1.110 242 L HN 0.561 nan 8.230 nan 0.000 0.466 243 P HA -0.212 nan 4.420 nan 0.000 0.217 243 P C 0.469 177.776 177.300 0.011 0.000 1.151 243 P CA 1.353 64.470 63.100 0.027 0.000 0.849 243 P CB -0.056 31.676 31.700 0.054 0.000 0.787 244 D N -2.406 118.005 120.400 0.018 0.000 2.325 244 D HA 0.093 4.730 4.640 -0.005 0.000 0.234 244 D C 1.459 177.759 176.300 0.000 0.000 1.122 244 D CA 0.570 54.575 54.000 0.008 0.000 0.850 244 D CB -0.683 40.123 40.800 0.010 0.000 0.921 244 D HN 0.283 nan 8.370 nan 0.000 0.513 245 G N 0.946 109.741 108.800 -0.009 0.000 2.383 245 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.229 245 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.229 245 G C 0.328 175.221 174.900 -0.012 0.000 1.089 245 G CA 0.169 45.260 45.100 -0.017 0.000 0.640 245 G HN 0.667 nan 8.290 nan 0.000 0.510 246 Q N 0.982 120.784 119.800 0.003 0.000 2.386 246 Q HA 0.526 4.863 4.340 -0.005 0.000 0.282 246 Q C -0.039 175.974 176.000 0.022 0.000 1.050 246 Q CA -0.001 55.811 55.803 0.015 0.000 0.918 246 Q CB 1.337 30.089 28.738 0.023 0.000 1.266 246 Q HN 0.421 nan 8.270 nan 0.000 0.423 247 V N 4.061 123.994 119.914 0.032 0.000 2.612 247 V HA 0.606 4.723 4.120 -0.005 0.000 0.301 247 V C 0.242 176.385 176.094 0.081 0.000 1.046 247 V CA -0.717 61.610 62.300 0.045 0.000 0.946 247 V CB 1.116 32.959 31.823 0.034 0.000 1.003 247 V HN 0.861 nan 8.190 nan 0.000 0.459 248 I N 0.234 120.866 120.570 0.103 0.000 2.969 248 I HA 0.804 4.971 4.170 -0.005 0.000 0.307 248 I C -0.588 175.613 176.117 0.141 0.000 1.149 248 I CA -0.426 60.941 61.300 0.113 0.000 1.008 248 I CB 2.757 40.713 38.000 -0.074 0.000 1.232 248 I HN 0.456 nan 8.210 nan 0.000 0.435 249 T N 5.030 119.710 114.554 0.210 0.000 2.856 249 T HA 0.717 5.064 4.350 -0.005 0.000 0.283 249 T C -0.435 174.387 174.700 0.204 0.000 1.008 249 T CA -0.473 61.733 62.100 0.177 0.000 0.997 249 T CB 1.671 70.627 68.868 0.147 0.000 0.992 249 T HN 0.678 nan 8.240 nan 0.000 0.454 250 I N -0.737 119.911 120.570 0.131 0.000 2.582 250 I HA 0.877 5.044 4.170 -0.005 0.000 0.292 250 I C 0.254 176.415 176.117 0.073 0.000 1.066 250 I CA -0.835 60.524 61.300 0.099 0.000 1.053 250 I CB 1.948 39.969 38.000 0.035 0.000 1.241 250 I HN 0.697 nan 8.210 nan 0.000 0.421 251 G N 4.176 113.001 108.800 0.041 0.000 2.601 251 G HA2 0.017 3.974 3.960 -0.005 0.000 0.214 251 G HA3 0.017 3.974 3.960 -0.005 0.000 0.214 251 G C 0.736 175.638 174.900 0.003 0.000 2.067 251 G CA 0.539 45.669 45.100 0.051 0.000 0.774 251 G HN 0.741 nan 8.290 nan 0.000 0.729 252 N N 1.298 119.923 118.700 -0.126 0.000 2.459 252 N HA -0.011 4.727 4.740 -0.005 0.000 0.181 252 N C 1.490 176.495 175.510 -0.842 0.000 1.046 252 N CA 1.414 54.139 53.050 -0.543 0.000 0.904 252 N CB -0.337 37.882 38.487 -0.448 0.000 0.964 252 N HN 0.396 nan 8.380 nan 0.000 0.444 253 E N 0.913 120.860 120.200 -0.420 0.000 2.160 253 E HA -0.090 4.257 4.350 -0.005 0.000 0.195 253 E C 1.871 178.255 176.600 -0.359 0.000 0.991 253 E CA 0.908 57.087 56.400 -0.369 0.000 0.810 253 E CB -0.187 29.379 29.700 -0.224 0.000 0.742 253 E HN 0.443 nan 8.360 nan 0.000 0.466 254 R N -0.223 120.116 120.500 -0.269 0.000 2.113 254 R HA -0.190 4.147 4.340 -0.005 0.000 0.244 254 R C 2.019 178.114 176.300 -0.342 0.000 1.142 254 R CA 1.991 58.003 56.100 -0.146 0.000 0.953 254 R CB -0.484 29.910 30.300 0.158 0.000 0.860 254 R HN 0.430 nan 8.270 nan 0.000 0.438 255 F N -1.681 117.977 119.950 -0.487 0.000 2.717 255 F HA 0.366 4.890 4.527 -0.005 0.000 0.297 255 F C 1.744 177.399 175.800 -0.243 0.000 1.113 255 F CA -0.533 57.127 58.000 -0.567 0.000 1.319 255 F CB -0.078 38.451 39.000 -0.785 0.000 1.097 255 F HN -0.316 nan 8.300 nan 0.000 0.595 256 R N 0.209 120.369 120.500 -0.566 0.000 2.115 256 R HA -0.075 4.262 4.340 -0.005 0.000 0.226 256 R C 2.361 178.552 176.300 -0.183 0.000 1.100 256 R CA 1.315 57.251 56.100 -0.274 0.000 0.980 256 R CB -0.966 29.127 30.300 -0.346 0.000 0.875 256 R HN 0.575 nan 8.270 nan 0.000 0.445 257 C N 1.882 121.082 119.300 -0.167 0.000 2.455 257 C HA 0.016 4.473 4.460 -0.005 0.000 0.281 257 C C -0.511 174.388 174.990 -0.151 0.000 1.237 257 C CA 0.687 59.694 59.018 -0.019 0.000 1.726 257 C CB -1.017 26.663 27.740 -0.100 0.000 2.068 257 C HN 0.276 nan 8.230 nan 0.000 0.466 258 P HA -0.097 nan 4.420 nan 0.000 0.225 258 P C 1.126 178.287 177.300 -0.231 0.000 1.148 258 P CA 1.653 64.424 63.100 -0.548 0.000 0.779 258 P CB -0.314 30.776 31.700 -1.018 0.000 0.780 259 E N 0.290 120.399 120.200 -0.153 0.000 2.204 259 E HA -0.122 4.225 4.350 -0.005 0.000 0.195 259 E C 1.678 178.221 176.600 -0.096 0.000 0.990 259 E CA 1.476 57.839 56.400 -0.063 0.000 0.821 259 E CB -1.235 28.337 29.700 -0.212 0.000 0.750 259 E HN 0.143 nan 8.360 nan 0.000 0.477 260 T N 0.836 115.247 114.554 -0.238 0.000 2.822 260 T HA -0.182 4.165 4.350 -0.005 0.000 0.270 260 T C 1.725 176.325 174.700 -0.167 0.000 1.064 260 T CA 1.284 63.246 62.100 -0.230 0.000 1.131 260 T CB -0.244 68.393 68.868 -0.384 0.000 0.858 260 T HN 0.180 nan 8.240 nan 0.000 0.483 261 L N -0.640 120.463 121.223 -0.200 0.000 2.083 261 L HA -0.020 4.317 4.340 -0.005 0.000 0.209 261 L C 2.100 178.685 176.870 -0.474 0.000 1.083 261 L CA 1.382 56.019 54.840 -0.338 0.000 0.752 261 L CB -0.524 41.271 42.059 -0.440 0.000 0.899 261 L HN 0.250 nan 8.230 nan 0.000 0.433 262 F N -1.158 118.653 119.950 -0.231 0.000 2.569 262 F HA 0.033 4.557 4.527 -0.004 0.000 0.295 262 F C 1.322 176.980 175.800 -0.236 0.000 1.115 262 F CA 0.138 57.917 58.000 -0.367 0.000 1.450 262 F CB 0.184 38.973 39.000 -0.353 0.000 1.107 262 F HN 0.011 nan 8.300 nan 0.000 0.563 263 Q N 0.166 119.989 119.800 0.037 0.000 2.891 263 Q HA 0.312 4.649 4.340 -0.005 0.000 0.242 263 Q C -2.343 173.666 176.000 0.015 0.000 0.959 263 Q CA -2.019 53.806 55.803 0.037 0.000 0.707 263 Q CB 1.256 30.041 28.738 0.080 0.000 1.283 263 Q HN -0.116 nan 8.270 nan 0.000 0.480 264 P HA -0.128 nan 4.420 nan 0.000 0.225 264 P C 0.861 178.104 177.300 -0.095 0.000 1.148 264 P CA 1.160 64.204 63.100 -0.094 0.000 0.779 264 P CB 0.292 31.931 31.700 -0.102 0.000 0.780 265 S N -1.788 113.845 115.700 -0.112 0.000 2.469 265 S HA -0.159 4.308 4.470 -0.005 0.000 0.238 265 S C 1.762 176.254 174.600 -0.180 0.000 0.998 265 S CA 0.680 58.790 58.200 -0.150 0.000 0.957 265 S CB -1.824 61.266 63.200 -0.182 0.000 0.764 265 S HN 0.048 nan 8.310 nan 0.000 0.514 266 F N 2.292 122.121 119.950 -0.203 0.000 2.236 266 F HA 0.017 4.541 4.527 -0.005 0.000 0.302 266 F C 1.762 177.407 175.800 -0.257 0.000 1.073 266 F CA 1.257 59.110 58.000 -0.244 0.000 1.336 266 F CB -0.194 38.565 39.000 -0.401 0.000 1.040 266 F HN 0.372 nan 8.300 nan 0.000 0.507 267 I N -3.339 117.167 120.570 -0.106 0.000 3.762 267 I HA 0.529 4.696 4.170 -0.005 0.000 0.333 267 I C 1.020 177.109 176.117 -0.047 0.000 1.566 267 I CA 0.247 61.495 61.300 -0.087 0.000 1.129 267 I CB 0.064 37.966 38.000 -0.164 0.000 1.218 267 I HN 0.076 nan 8.210 nan 0.000 0.456 268 G N 2.020 110.790 108.800 -0.050 0.000 2.160 268 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.244 268 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.244 268 G C -0.034 174.833 174.900 -0.055 0.000 1.022 268 G CA 0.123 45.196 45.100 -0.046 0.000 0.741 268 G HN 0.483 nan 8.290 nan 0.000 0.508 269 M N 0.828 120.385 119.600 -0.072 0.000 2.101 269 M HA 0.263 4.740 4.480 -0.005 0.000 0.340 269 M C 1.274 177.531 176.300 -0.072 0.000 1.057 269 M CA -0.366 54.890 55.300 -0.072 0.000 0.984 269 M CB 1.038 33.587 32.600 -0.085 0.000 1.560 269 M HN 0.405 nan 8.290 nan 0.000 0.435 270 E N 0.640 120.804 120.200 -0.060 0.000 2.512 270 E HA 0.067 4.414 4.350 -0.005 0.000 0.195 270 E C -0.181 176.391 176.600 -0.048 0.000 1.083 270 E CA -0.026 56.342 56.400 -0.053 0.000 0.873 270 E CB 0.055 29.729 29.700 -0.044 0.000 0.897 270 E HN 0.422 nan 8.360 nan 0.000 0.514 271 S N 1.009 116.676 115.700 -0.056 0.000 2.600 271 S HA 0.404 4.871 4.470 -0.005 0.000 0.265 271 S C 0.353 174.931 174.600 -0.038 0.000 1.325 271 S CA -0.363 57.806 58.200 -0.052 0.000 1.002 271 S CB 1.174 64.329 63.200 -0.074 0.000 0.921 271 S HN 0.467 nan 8.310 nan 0.000 0.554 272 A N 1.146 123.955 122.820 -0.018 0.000 2.313 272 A HA 0.632 4.949 4.320 -0.005 0.000 0.261 272 A C 0.878 178.466 177.584 0.006 0.000 1.090 272 A CA -0.102 51.948 52.037 0.020 0.000 0.807 272 A CB -0.443 18.586 19.000 0.049 0.000 1.055 272 A HN 0.879 nan 8.150 nan 0.000 0.492 273 G N -1.048 107.791 108.800 0.066 0.000 2.621 273 G HA2 0.389 4.346 3.960 -0.005 0.000 0.271 273 G HA3 0.389 4.346 3.960 -0.005 0.000 0.271 273 G C 0.973 175.827 174.900 -0.077 0.000 1.236 273 G CA 0.044 45.099 45.100 -0.074 0.000 0.958 273 G HN 1.184 nan 8.290 nan 0.000 0.512 274 I N -2.173 118.214 120.570 -0.306 0.000 2.439 274 I HA -0.068 4.099 4.170 -0.005 0.000 0.251 274 I C 2.248 178.370 176.117 0.009 0.000 1.139 274 I CA 1.562 62.731 61.300 -0.218 0.000 1.438 274 I CB -0.560 37.203 38.000 -0.395 0.000 1.085 274 I HN 0.553 nan 8.210 nan 0.000 0.427 275 H N 1.164 120.245 119.070 0.018 0.000 2.423 275 H HA 0.013 4.566 4.556 -0.004 0.000 0.297 275 H C 1.664 177.069 175.328 0.129 0.000 1.075 275 H CA 1.618 57.751 56.048 0.142 0.000 1.342 275 H CB -1.084 28.835 29.762 0.262 0.000 1.395 275 H HN 0.508 nan 8.280 nan 0.000 0.530 276 E N 0.199 120.742 120.200 0.571 0.000 2.051 276 E HA -0.081 4.266 4.350 -0.005 0.000 0.189 276 E C 2.261 178.987 176.600 0.211 0.000 0.979 276 E CA 1.564 58.115 56.400 0.251 0.000 0.803 276 E CB 0.086 29.912 29.700 0.210 0.000 0.761 276 E HN 0.723 nan 8.360 nan 0.000 0.451 277 T N -1.127 113.516 114.554 0.149 0.000 2.833 277 T HA -0.123 4.224 4.350 -0.005 0.000 0.269 277 T C 2.021 176.760 174.700 0.066 0.000 1.054 277 T CA 1.526 63.670 62.100 0.073 0.000 1.135 277 T CB -0.554 68.323 68.868 0.015 0.000 0.869 277 T HN -0.034 nan 8.240 nan 0.000 0.466 278 T N 0.783 115.395 114.554 0.097 0.000 2.777 278 T HA -0.035 4.313 4.350 -0.005 0.000 0.266 278 T C 1.454 176.205 174.700 0.086 0.000 1.040 278 T CA 1.300 63.447 62.100 0.078 0.000 1.141 278 T CB -0.539 68.394 68.868 0.108 0.000 0.868 278 T HN 0.535 nan 8.240 nan 0.000 0.444 279 Y N 2.879 123.198 120.300 0.032 0.000 2.133 279 Y HA -0.161 4.386 4.550 -0.005 0.000 0.287 279 Y C 2.259 178.156 175.900 -0.005 0.000 1.134 279 Y CA 1.277 59.394 58.100 0.028 0.000 1.133 279 Y CB -0.577 37.918 38.460 0.059 0.000 0.987 279 Y HN 0.101 nan 8.280 nan 0.000 0.502 280 N N -0.168 118.540 118.700 0.014 0.000 2.061 280 N HA -0.248 4.489 4.740 -0.005 0.000 0.193 280 N C 2.206 177.639 175.510 -0.129 0.000 1.030 280 N CA 1.616 54.617 53.050 -0.081 0.000 0.856 280 N CB -1.053 37.444 38.487 0.016 0.000 1.023 280 N HN 0.404 nan 8.380 nan 0.000 0.424 281 S N 0.762 116.414 115.700 -0.080 0.000 2.365 281 S HA -0.079 4.388 4.470 -0.005 0.000 0.225 281 S C 2.014 176.529 174.600 -0.142 0.000 1.039 281 S CA 0.946 59.097 58.200 -0.082 0.000 1.033 281 S CB -0.310 62.860 63.200 -0.051 0.000 0.887 281 S HN 0.271 nan 8.310 nan 0.000 0.447 282 I N 1.145 121.580 120.570 -0.224 0.000 2.286 282 I HA -0.162 4.005 4.170 -0.005 0.000 0.248 282 I C 2.240 178.183 176.117 -0.290 0.000 1.115 282 I CA 1.008 62.120 61.300 -0.313 0.000 1.392 282 I CB -0.293 37.375 38.000 -0.554 0.000 1.065 282 I HN 0.374 nan 8.210 nan 0.000 0.418 283 M N 0.098 119.492 119.600 -0.343 0.000 2.394 283 M HA -0.086 4.391 4.480 -0.005 0.000 0.264 283 M C 1.750 177.953 176.300 -0.162 0.000 1.073 283 M CA 1.277 56.408 55.300 -0.281 0.000 1.111 283 M CB -0.820 31.550 32.600 -0.385 0.000 1.401 283 M HN 0.107 nan 8.290 nan 0.000 0.448 284 K N -0.283 120.037 120.400 -0.134 0.000 2.487 284 K HA 0.093 4.410 4.320 -0.005 0.000 0.192 284 K C 0.853 177.413 176.600 -0.068 0.000 1.027 284 K CA 0.147 56.387 56.287 -0.078 0.000 1.054 284 K CB -0.258 32.215 32.500 -0.046 0.000 0.824 284 K HN 0.333 nan 8.250 nan 0.000 0.510 285 C N 1.050 120.295 119.300 -0.091 0.000 2.517 285 C HA 0.221 4.678 4.460 -0.005 0.000 0.357 285 C C 0.945 175.881 174.990 -0.091 0.000 1.485 285 C CA -1.070 57.897 59.018 -0.085 0.000 2.148 285 C CB 0.612 28.292 27.740 -0.101 0.000 2.019 285 C HN 0.394 nan 8.230 nan 0.000 0.576 286 D N -0.238 120.100 120.400 -0.104 0.000 2.372 286 D HA 0.093 4.731 4.640 -0.005 0.000 0.243 286 D C 0.798 177.043 176.300 -0.092 0.000 1.121 286 D CA -0.149 53.789 54.000 -0.103 0.000 0.898 286 D CB 0.396 41.115 40.800 -0.135 0.000 1.202 286 D HN 0.517 nan 8.370 nan 0.000 0.428 287 I N 1.904 122.434 120.570 -0.066 0.000 2.454 287 I HA -0.247 3.920 4.170 -0.005 0.000 0.254 287 I C 0.756 176.853 176.117 -0.033 0.000 1.156 287 I CA 1.146 62.423 61.300 -0.039 0.000 1.433 287 I CB 0.144 38.131 38.000 -0.022 0.000 1.082 287 I HN 0.377 nan 8.210 nan 0.000 0.432 288 D N 0.933 121.298 120.400 -0.058 0.000 2.144 288 D HA -0.175 4.462 4.640 -0.005 0.000 0.199 288 D C 2.006 178.277 176.300 -0.048 0.000 0.984 288 D CA 1.840 55.810 54.000 -0.051 0.000 0.834 288 D CB -0.224 40.531 40.800 -0.075 0.000 0.955 288 D HN 0.617 nan 8.370 nan 0.000 0.465 289 I N -2.194 118.318 120.570 -0.097 0.000 3.419 289 I HA 0.135 4.302 4.170 -0.005 0.000 0.286 289 I C 1.814 177.918 176.117 -0.022 0.000 1.268 289 I CA 0.089 61.346 61.300 -0.072 0.000 1.414 289 I CB 0.005 37.900 38.000 -0.173 0.000 1.074 289 I HN -0.220 nan 8.210 nan 0.000 0.457 290 R N 1.858 122.343 120.500 -0.024 0.000 2.083 290 R HA -0.160 4.177 4.340 -0.005 0.000 0.237 290 R C 2.125 178.504 176.300 0.131 0.000 1.137 290 R CA 1.744 57.832 56.100 -0.020 0.000 0.951 290 R CB -0.413 29.903 30.300 0.027 0.000 0.851 290 R HN 0.221 nan 8.270 nan 0.000 0.434 291 K N 0.755 121.260 120.400 0.175 0.000 2.089 291 K HA -0.182 4.135 4.320 -0.005 0.000 0.210 291 K C 1.475 178.179 176.600 0.174 0.000 1.048 291 K CA 2.070 58.478 56.287 0.202 0.000 0.926 291 K CB -0.262 32.306 32.500 0.113 0.000 0.714 291 K HN 0.223 nan 8.250 nan 0.000 0.448 292 D N -0.547 119.921 120.400 0.113 0.000 2.213 292 D HA -0.012 4.626 4.640 -0.005 0.000 0.205 292 D C 1.686 178.033 176.300 0.080 0.000 0.961 292 D CA 0.581 54.640 54.000 0.098 0.000 0.853 292 D CB 0.001 40.862 40.800 0.101 0.000 0.967 292 D HN 0.060 nan 8.370 nan 0.000 0.496 293 L N -0.319 120.925 121.223 0.033 0.000 2.005 293 L HA -0.180 4.157 4.340 -0.005 0.000 0.207 293 L C 2.116 178.984 176.870 -0.004 0.000 1.072 293 L CA 1.105 55.925 54.840 -0.034 0.000 0.744 293 L CB -0.621 41.346 42.059 -0.152 0.000 0.895 293 L HN 0.047 nan 8.230 nan 0.000 0.433 294 Y N 0.334 120.659 120.300 0.042 0.000 2.151 294 Y HA -0.290 4.258 4.550 -0.005 0.000 0.284 294 Y C 2.595 178.524 175.900 0.048 0.000 1.166 294 Y CA 1.375 59.507 58.100 0.053 0.000 1.163 294 Y CB -0.778 37.715 38.460 0.056 0.000 0.974 294 Y HN 0.162 nan 8.280 nan 0.000 0.511 295 A N -0.676 122.272 122.820 0.212 0.000 2.209 295 A HA -0.027 4.290 4.320 -0.005 0.000 0.212 295 A C 0.506 178.147 177.584 0.094 0.000 1.158 295 A CA 0.781 52.896 52.037 0.131 0.000 0.742 295 A CB -0.321 18.742 19.000 0.105 0.000 0.790 295 A HN 0.360 nan 8.150 nan 0.000 0.472 296 N N 1.361 120.112 118.700 0.084 0.000 2.752 296 N HA 0.109 4.846 4.740 -0.005 0.000 0.260 296 N C -1.542 173.994 175.510 0.043 0.000 1.562 296 N CA -0.210 52.873 53.050 0.055 0.000 0.788 296 N CB 0.501 39.013 38.487 0.041 0.000 1.192 296 N HN 0.201 nan 8.380 nan 0.000 0.503 297 N N 1.211 119.946 118.700 0.057 0.000 2.767 297 N HA 0.156 4.894 4.740 -0.005 0.000 0.238 297 N C -0.048 175.486 175.510 0.041 0.000 1.083 297 N CA -0.051 53.030 53.050 0.051 0.000 0.964 297 N CB 1.653 40.189 38.487 0.082 0.000 1.252 297 N HN 0.063 nan 8.380 nan 0.000 0.512 298 V N 2.640 122.567 119.914 0.021 0.000 2.775 298 V HA 0.293 4.410 4.120 -0.005 0.000 0.299 298 V C 0.707 176.809 176.094 0.013 0.000 1.062 298 V CA 0.008 62.316 62.300 0.013 0.000 1.063 298 V CB 1.193 33.012 31.823 -0.007 0.000 0.994 298 V HN 0.452 nan 8.190 nan 0.000 0.483 299 M N 3.603 123.212 119.600 0.015 0.000 2.259 299 M HA 0.448 4.925 4.480 -0.005 0.000 0.304 299 M C -0.460 175.839 176.300 -0.001 0.000 1.019 299 M CA 0.042 55.349 55.300 0.012 0.000 0.922 299 M CB 1.933 34.549 32.600 0.027 0.000 1.600 299 M HN 0.708 nan 8.290 nan 0.000 0.433 300 S N 1.649 117.341 115.700 -0.012 0.000 2.671 300 S HA 0.960 5.427 4.470 -0.005 0.000 0.299 300 S C -0.383 174.193 174.600 -0.040 0.000 1.116 300 S CA 0.343 58.529 58.200 -0.024 0.000 0.912 300 S CB 1.979 65.166 63.200 -0.021 0.000 1.130 300 S HN 1.134 nan 8.310 nan 0.000 0.501 301 G N 0.481 109.242 108.800 -0.065 0.000 2.764 301 G HA2 0.001 3.958 3.960 -0.005 0.000 0.686 301 G HA3 0.001 3.958 3.960 -0.005 0.000 0.686 301 G C 0.795 175.620 174.900 -0.125 0.000 1.258 301 G CA -0.064 44.982 45.100 -0.090 0.000 0.846 301 G HN 1.457 nan 8.290 nan 0.000 0.596 302 G N 0.012 108.711 108.800 -0.169 0.000 2.462 302 G HA2 -0.031 3.926 3.960 -0.005 0.000 0.220 302 G HA3 -0.031 3.926 3.960 -0.005 0.000 0.220 302 G C 1.764 176.526 174.900 -0.229 0.000 1.121 302 G CA 2.185 47.160 45.100 -0.208 0.000 0.758 302 G HN 1.249 nan 8.290 nan 0.000 0.559 303 T N 0.744 115.197 114.554 -0.169 0.000 3.007 303 T HA -0.075 4.273 4.350 -0.005 0.000 0.270 303 T C 2.492 177.142 174.700 -0.084 0.000 1.107 303 T CA 1.647 63.657 62.100 -0.149 0.000 1.118 303 T CB -0.275 68.580 68.868 -0.022 0.000 0.889 303 T HN 0.567 nan 8.240 nan 0.000 0.506 304 T N -0.568 113.945 114.554 -0.067 0.000 3.219 304 T HA 0.188 4.536 4.350 -0.005 0.000 0.249 304 T C 1.512 176.199 174.700 -0.021 0.000 1.099 304 T CA -0.047 62.054 62.100 0.001 0.000 0.988 304 T CB -0.276 68.591 68.868 -0.001 0.000 0.999 304 T HN 0.087 nan 8.240 nan 0.000 0.550 305 M N 0.524 120.036 119.600 -0.147 0.000 2.561 305 M HA 0.258 4.735 4.480 -0.005 0.000 0.238 305 M C -0.309 175.940 176.300 -0.085 0.000 1.131 305 M CA -0.284 54.936 55.300 -0.134 0.000 1.046 305 M CB -0.930 31.553 32.600 -0.195 0.000 1.532 305 M HN 0.351 nan 8.290 nan 0.000 0.497 306 Y N 2.158 122.484 120.300 0.044 0.000 2.729 306 Y HA 0.011 4.559 4.550 -0.004 0.000 0.331 306 Y C -1.660 174.304 175.900 0.107 0.000 1.208 306 Y CA -1.674 56.474 58.100 0.080 0.000 1.521 306 Y CB -0.546 37.968 38.460 0.090 0.000 1.233 306 Y HN 0.103 nan 8.280 nan 0.000 0.539 307 P HA 0.009 nan 4.420 nan 0.000 0.265 307 P C 0.684 178.128 177.300 0.240 0.000 1.193 307 P CA 1.285 64.510 63.100 0.209 0.000 0.765 307 P CB 0.579 32.386 31.700 0.177 0.000 0.823 308 G N 2.859 111.761 108.800 0.171 0.000 2.143 308 G HA2 -0.310 3.648 3.960 -0.005 0.000 0.249 308 G HA3 -0.310 3.648 3.960 -0.005 0.000 0.249 308 G C 0.718 175.715 174.900 0.162 0.000 0.981 308 G CA 0.169 45.361 45.100 0.154 0.000 0.665 308 G HN 0.580 nan 8.290 nan 0.000 0.528 309 I N -0.006 120.682 120.570 0.196 0.000 2.500 309 I HA 0.243 4.410 4.170 -0.005 0.000 0.252 309 I C 2.679 178.917 176.117 0.201 0.000 1.142 309 I CA 1.740 63.184 61.300 0.239 0.000 1.451 309 I CB -0.113 38.045 38.000 0.264 0.000 1.093 309 I HN 0.308 nan 8.210 nan 0.000 0.430 310 A N 0.273 123.180 122.820 0.144 0.000 1.872 310 A HA -0.203 4.114 4.320 -0.005 0.000 0.214 310 A C 1.887 179.532 177.584 0.102 0.000 1.187 310 A CA 1.853 53.960 52.037 0.117 0.000 0.614 310 A CB -0.637 18.416 19.000 0.089 0.000 0.826 310 A HN 0.390 nan 8.150 nan 0.000 0.442 311 D N -0.806 119.643 120.400 0.082 0.000 2.178 311 D HA -0.125 4.512 4.640 -0.005 0.000 0.201 311 D C 2.086 178.413 176.300 0.044 0.000 0.980 311 D CA 1.203 55.236 54.000 0.055 0.000 0.842 311 D CB -0.165 40.659 40.800 0.040 0.000 0.948 311 D HN 0.328 nan 8.370 nan 0.000 0.472 312 R N 0.071 120.601 120.500 0.050 0.000 2.057 312 R HA 0.056 4.393 4.340 -0.005 0.000 0.229 312 R C 2.077 178.420 176.300 0.071 0.000 1.136 312 R CA 0.946 57.032 56.100 -0.023 0.000 0.952 312 R CB -0.483 29.729 30.300 -0.147 0.000 0.848 312 R HN 0.029 nan 8.270 nan 0.000 0.430 313 M N 0.515 120.242 119.600 0.211 0.000 2.213 313 M HA -0.149 4.328 4.480 -0.005 0.000 0.263 313 M C 2.021 178.430 176.300 0.180 0.000 1.062 313 M CA 1.545 57.008 55.300 0.271 0.000 1.105 313 M CB -0.650 32.105 32.600 0.258 0.000 1.385 313 M HN 0.216 nan 8.290 nan 0.000 0.417 314 Q N 0.832 120.707 119.800 0.124 0.000 1.993 314 Q HA -0.170 4.167 4.340 -0.005 0.000 0.202 314 Q C 1.991 178.033 176.000 0.070 0.000 0.984 314 Q CA 2.081 57.939 55.803 0.092 0.000 0.837 314 Q CB -0.270 28.509 28.738 0.067 0.000 0.902 314 Q HN 0.427 nan 8.270 nan 0.000 0.423 315 K N -0.289 120.140 120.400 0.048 0.000 2.001 315 K HA -0.232 4.085 4.320 -0.005 0.000 0.214 315 K C 1.891 178.509 176.600 0.029 0.000 1.050 315 K CA 1.764 58.063 56.287 0.021 0.000 0.934 315 K CB -0.176 32.320 32.500 -0.005 0.000 0.718 315 K HN 0.199 nan 8.250 nan 0.000 0.443 316 E N 0.687 120.927 120.200 0.067 0.000 2.077 316 E HA -0.181 4.166 4.350 -0.005 0.000 0.193 316 E C 2.155 178.788 176.600 0.055 0.000 0.989 316 E CA 0.925 57.385 56.400 0.100 0.000 0.800 316 E CB -0.160 29.730 29.700 0.317 0.000 0.746 316 E HN 0.393 nan 8.360 nan 0.000 0.452 317 I N 1.358 121.998 120.570 0.117 0.000 2.202 317 I HA -0.189 3.978 4.170 -0.005 0.000 0.242 317 I C 2.287 178.426 176.117 0.038 0.000 1.091 317 I CA 1.185 62.555 61.300 0.117 0.000 1.368 317 I CB -1.673 36.454 38.000 0.211 0.000 1.058 317 I HN 0.071 nan 8.210 nan 0.000 0.410 318 T N 1.684 116.251 114.554 0.022 0.000 2.680 318 T HA -0.250 4.097 4.350 -0.005 0.000 0.268 318 T C 2.025 176.688 174.700 -0.063 0.000 1.033 318 T CA 1.949 64.033 62.100 -0.027 0.000 1.152 318 T CB -0.443 68.415 68.868 -0.016 0.000 0.859 318 T HN 0.483 nan 8.240 nan 0.000 0.452 319 A N 1.034 123.814 122.820 -0.068 0.000 1.873 319 A HA 0.065 4.383 4.320 -0.005 0.000 0.215 319 A C 2.340 179.829 177.584 -0.158 0.000 1.186 319 A CA 1.177 53.155 52.037 -0.097 0.000 0.616 319 A CB -0.798 18.148 19.000 -0.090 0.000 0.823 319 A HN 0.488 nan 8.150 nan 0.000 0.442 320 L N -0.742 120.340 121.223 -0.235 0.000 2.141 320 L HA -0.001 4.336 4.340 -0.005 0.000 0.209 320 L C 1.699 178.294 176.870 -0.457 0.000 1.094 320 L CA 0.443 55.009 54.840 -0.457 0.000 0.763 320 L CB -0.592 41.054 42.059 -0.688 0.000 0.908 320 L HN 0.432 nan 8.230 nan 0.000 0.437 321 A N -0.595 122.108 122.820 -0.194 0.000 2.252 321 A HA 0.537 4.854 4.320 -0.005 0.000 0.305 321 A C -2.174 175.361 177.584 -0.081 0.000 1.097 321 A CA -1.309 50.711 52.037 -0.028 0.000 0.849 321 A CB -0.231 18.687 19.000 -0.137 0.000 1.142 321 A HN -0.087 nan 8.150 nan 0.000 0.499 322 P HA 0.138 nan 4.420 nan 0.000 0.271 322 P C 0.634 177.879 177.300 -0.092 0.000 1.238 322 P CA 0.021 63.082 63.100 -0.065 0.000 0.794 322 P CB 0.452 32.121 31.700 -0.052 0.000 0.959 323 S N -0.379 115.283 115.700 -0.063 0.000 2.362 323 S HA -0.103 4.364 4.470 -0.005 0.000 0.221 323 S C 1.642 176.207 174.600 -0.058 0.000 1.032 323 S CA 1.756 59.922 58.200 -0.056 0.000 0.973 323 S CB -1.175 62.002 63.200 -0.038 0.000 0.849 323 S HN 0.722 nan 8.310 nan 0.000 0.465 324 T N -0.371 114.152 114.554 -0.052 0.000 3.163 324 T HA 0.176 4.523 4.350 -0.005 0.000 0.260 324 T C 0.467 175.131 174.700 -0.061 0.000 1.156 324 T CA 0.171 62.244 62.100 -0.044 0.000 1.072 324 T CB -0.444 68.407 68.868 -0.028 0.000 0.937 324 T HN 0.110 nan 8.240 nan 0.000 0.528 325 M N 2.603 122.139 119.600 -0.108 0.000 2.200 325 M HA 0.287 4.764 4.480 -0.005 0.000 0.355 325 M C 0.038 176.267 176.300 -0.120 0.000 1.283 325 M CA -0.588 54.615 55.300 -0.162 0.000 1.124 325 M CB 0.672 33.047 32.600 -0.376 0.000 1.625 325 M HN 0.036 nan 8.290 nan 0.000 0.463 326 K N 6.046 126.409 120.400 -0.062 0.000 2.284 326 K HA 0.298 4.615 4.320 -0.005 0.000 0.287 326 K C -1.257 175.349 176.600 0.010 0.000 1.081 326 K CA -0.411 55.866 56.287 -0.017 0.000 0.910 326 K CB 0.253 32.761 32.500 0.013 0.000 1.088 326 K HN 0.622 nan 8.250 nan 0.000 0.478 327 I N 3.798 124.375 120.570 0.011 0.000 2.428 327 I HA 0.373 4.540 4.170 -0.005 0.000 0.296 327 I C -0.184 175.981 176.117 0.080 0.000 0.985 327 I CA -0.481 60.862 61.300 0.073 0.000 1.260 327 I CB 1.297 39.333 38.000 0.061 0.000 1.389 327 I HN 0.667 nan 8.210 nan 0.000 0.484 328 K N 5.579 126.043 120.400 0.106 0.000 2.550 328 K HA 0.530 4.847 4.320 -0.005 0.000 0.252 328 K C -1.781 174.872 176.600 0.089 0.000 0.943 328 K CA -0.571 55.766 56.287 0.083 0.000 0.806 328 K CB 2.130 34.671 32.500 0.069 0.000 1.289 328 K HN 0.351 nan 8.250 nan 0.000 0.435 329 I N 5.139 125.757 120.570 0.079 0.000 2.378 329 I HA 0.343 4.510 4.170 -0.005 0.000 0.291 329 I C -0.427 175.728 176.117 0.062 0.000 0.992 329 I CA -0.912 60.435 61.300 0.078 0.000 1.154 329 I CB 1.199 39.253 38.000 0.090 0.000 1.315 329 I HN 0.517 nan 8.210 nan 0.000 0.448 330 I N 5.617 126.220 120.570 0.054 0.000 2.330 330 I HA 0.474 4.641 4.170 -0.005 0.000 0.289 330 I C 0.395 176.537 176.117 0.042 0.000 1.001 330 I CA -0.151 61.176 61.300 0.044 0.000 1.193 330 I CB 1.623 39.645 38.000 0.037 0.000 1.345 330 I HN 0.645 nan 8.210 nan 0.000 0.461 331 A N 8.036 130.881 122.820 0.043 0.000 2.536 331 A HA 0.787 5.104 4.320 -0.005 0.000 0.329 331 A C -2.591 175.015 177.584 0.035 0.000 1.321 331 A CA -1.309 50.752 52.037 0.040 0.000 0.804 331 A CB -0.198 18.832 19.000 0.050 0.000 1.126 331 A HN 0.413 nan 8.150 nan 0.000 0.480 332 P HA 0.293 nan 4.420 nan 0.000 0.276 332 P C -2.093 175.229 177.300 0.037 0.000 1.230 332 P CA -1.358 61.764 63.100 0.037 0.000 0.776 332 P CB 0.707 32.431 31.700 0.040 0.000 0.888 333 P HA -0.200 nan 4.420 nan 0.000 0.217 333 P C 0.717 178.051 177.300 0.057 0.000 1.148 333 P CA 1.604 64.731 63.100 0.044 0.000 0.834 333 P CB -0.072 31.657 31.700 0.047 0.000 0.783 334 E N 0.098 120.345 120.200 0.079 0.000 2.542 334 E HA 0.025 4.372 4.350 -0.005 0.000 0.224 334 E C 0.886 177.546 176.600 0.100 0.000 1.110 334 E CA -0.278 56.204 56.400 0.136 0.000 1.350 334 E CB -0.667 29.140 29.700 0.179 0.000 1.302 334 E HN 0.369 nan 8.360 nan 0.000 0.435 335 R N 0.526 121.037 120.500 0.019 0.000 2.313 335 R HA 0.140 4.477 4.340 -0.005 0.000 0.199 335 R C 1.202 177.435 176.300 -0.112 0.000 0.958 335 R CA 0.069 56.158 56.100 -0.017 0.000 1.047 335 R CB -0.164 30.126 30.300 -0.016 0.000 0.955 335 R HN -0.029 nan 8.270 nan 0.000 0.481 336 K N 0.389 120.636 120.400 -0.255 0.000 2.211 336 K HA -0.091 4.226 4.320 -0.005 0.000 0.203 336 K C 0.123 176.326 176.600 -0.662 0.000 1.050 336 K CA 1.249 57.193 56.287 -0.571 0.000 0.945 336 K CB 0.083 32.014 32.500 -0.949 0.000 0.732 336 K HN 0.357 nan 8.250 nan 0.000 0.451 337 Y N -0.820 119.499 120.300 0.030 0.000 2.716 337 Y HA 0.250 4.795 4.550 -0.008 0.000 0.260 337 Y C 1.405 177.389 175.900 0.140 0.000 1.141 337 Y CA -0.461 57.688 58.100 0.082 0.000 1.168 337 Y CB 0.710 39.206 38.460 0.060 0.000 1.189 337 Y HN -0.115 nan 8.280 nan 0.000 0.549 338 S N -0.167 115.627 115.700 0.157 0.000 2.402 338 S HA -0.136 4.331 4.470 -0.005 0.000 0.229 338 S C 2.080 176.746 174.600 0.110 0.000 1.021 338 S CA 1.366 59.640 58.200 0.123 0.000 0.974 338 S CB -0.173 63.059 63.200 0.052 0.000 0.800 338 S HN 0.354 nan 8.310 nan 0.000 0.484 339 V N -0.065 119.913 119.914 0.107 0.000 2.307 339 V HA -0.156 3.961 4.120 -0.005 0.000 0.245 339 V C 1.834 177.998 176.094 0.116 0.000 1.045 339 V CA 1.631 63.978 62.300 0.079 0.000 1.024 339 V CB -0.713 31.148 31.823 0.063 0.000 0.651 339 V HN 0.689 nan 8.190 nan 0.000 0.449 340 W N 0.707 122.034 121.300 0.044 0.000 2.355 340 W HA -0.161 4.498 4.660 -0.002 0.000 0.309 340 W C 2.232 178.773 176.519 0.036 0.000 1.206 340 W CA 1.777 59.147 57.345 0.042 0.000 1.284 340 W CB -0.245 29.253 29.460 0.064 0.000 1.145 340 W HN 0.156 nan 8.180 nan 0.000 0.502 341 I N 0.840 121.586 120.570 0.294 0.000 2.264 341 I HA -0.264 3.904 4.170 -0.005 0.000 0.248 341 I C 2.611 178.659 176.117 -0.115 0.000 1.111 341 I CA 1.611 62.966 61.300 0.091 0.000 1.382 341 I CB -1.224 36.917 38.000 0.236 0.000 1.060 341 I HN 0.225 nan 8.210 nan 0.000 0.418 342 G N 0.291 109.058 108.800 -0.054 0.000 2.422 342 G HA2 -0.189 3.769 3.960 -0.005 0.000 0.218 342 G HA3 -0.189 3.769 3.960 -0.005 0.000 0.218 342 G C 1.678 176.479 174.900 -0.166 0.000 1.146 342 G CA 0.849 45.920 45.100 -0.049 0.000 0.769 342 G HN 0.512 nan 8.290 nan 0.000 0.547 343 G N -0.020 108.611 108.800 -0.281 0.000 2.430 343 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.216 343 G HA3 -0.063 3.894 3.960 -0.005 0.000 0.216 343 G C 1.989 176.614 174.900 -0.459 0.000 1.146 343 G CA 1.297 46.172 45.100 -0.375 0.000 0.793 343 G HN 0.465 nan 8.290 nan 0.000 0.537 344 S N 0.040 115.359 115.700 -0.635 0.000 2.382 344 S HA -0.022 4.445 4.470 -0.005 0.000 0.228 344 S C 2.347 176.772 174.600 -0.292 0.000 1.027 344 S CA 0.867 58.728 58.200 -0.565 0.000 0.991 344 S CB -0.220 62.457 63.200 -0.873 0.000 0.823 344 S HN 0.371 nan 8.310 nan 0.000 0.469 345 I N 0.626 121.039 120.570 -0.262 0.000 2.193 345 I HA -0.086 4.081 4.170 -0.005 0.000 0.240 345 I C 2.298 178.269 176.117 -0.245 0.000 1.084 345 I CA 0.721 61.908 61.300 -0.189 0.000 1.365 345 I CB -0.373 37.538 38.000 -0.149 0.000 1.064 345 I HN 0.296 nan 8.210 nan 0.000 0.410 346 L N 1.331 122.333 121.223 -0.368 0.000 2.012 346 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 346 L C 2.597 179.131 176.870 -0.560 0.000 1.073 346 L CA 2.240 56.727 54.840 -0.590 0.000 0.748 346 L CB -0.738 40.839 42.059 -0.804 0.000 0.891 346 L HN 0.222 nan 8.230 nan 0.000 0.431 347 A N -1.681 120.894 122.820 -0.409 0.000 1.940 347 A HA -0.207 4.110 4.320 -0.005 0.000 0.219 347 A C 2.337 180.029 177.584 0.180 0.000 1.176 347 A CA 2.124 54.166 52.037 0.009 0.000 0.631 347 A CB -0.866 18.197 19.000 0.105 0.000 0.814 347 A HN 0.552 nan 8.150 nan 0.000 0.446 348 S N -0.695 115.022 115.700 0.029 0.000 2.489 348 S HA 0.189 4.656 4.470 -0.005 0.000 0.228 348 S C 0.710 175.334 174.600 0.040 0.000 0.995 348 S CA -0.148 58.083 58.200 0.052 0.000 0.934 348 S CB -0.325 62.876 63.200 0.002 0.000 0.771 348 S HN 0.461 nan 8.310 nan 0.000 0.522 349 L N 1.487 122.708 121.223 -0.003 0.000 2.461 349 L HA 0.091 4.428 4.340 -0.005 0.000 0.272 349 L C 1.781 178.678 176.870 0.046 0.000 1.197 349 L CA -0.146 54.684 54.840 -0.016 0.000 0.836 349 L CB 0.698 42.697 42.059 -0.099 0.000 1.105 349 L HN 0.190 nan 8.230 nan 0.000 0.477 350 S N 0.798 116.507 115.700 0.016 0.000 2.371 350 S HA -0.140 4.327 4.470 -0.005 0.000 0.224 350 S C 1.616 176.224 174.600 0.013 0.000 1.029 350 S CA 1.786 60.000 58.200 0.023 0.000 0.978 350 S CB 0.037 63.240 63.200 0.006 0.000 0.833 350 S HN 0.832 nan 8.310 nan 0.000 0.466 351 T N 1.213 115.763 114.554 -0.008 0.000 2.915 351 T HA 0.010 4.357 4.350 -0.005 0.000 0.269 351 T C 1.255 175.943 174.700 -0.019 0.000 1.071 351 T CA 1.118 63.205 62.100 -0.022 0.000 1.132 351 T CB -0.422 68.418 68.868 -0.047 0.000 0.878 351 T HN 0.529 nan 8.240 nan 0.000 0.479 352 F N 2.266 122.101 119.950 -0.192 0.000 2.367 352 F HA 0.008 4.532 4.527 -0.006 0.000 0.298 352 F C 2.250 177.885 175.800 -0.274 0.000 1.094 352 F CA 0.582 58.394 58.000 -0.314 0.000 1.409 352 F CB -0.347 38.398 39.000 -0.425 0.000 1.064 352 F HN -0.054 nan 8.300 nan 0.000 0.528 353 Q N 1.013 120.714 119.800 -0.165 0.000 2.173 353 Q HA -0.293 4.044 4.340 -0.005 0.000 0.208 353 Q C 2.223 178.200 176.000 -0.038 0.000 0.989 353 Q CA 2.275 58.079 55.803 0.001 0.000 0.872 353 Q CB -1.062 27.747 28.738 0.119 0.000 0.909 353 Q HN 0.747 nan 8.270 nan 0.000 0.420 354 Q N -0.700 119.034 119.800 -0.111 0.000 2.224 354 Q HA -0.054 4.283 4.340 -0.005 0.000 0.203 354 Q C 1.755 177.678 176.000 -0.129 0.000 0.970 354 Q CA 1.078 56.840 55.803 -0.069 0.000 0.865 354 Q CB -0.286 28.426 28.738 -0.044 0.000 0.922 354 Q HN 0.356 nan 8.270 nan 0.000 0.445 355 M N -0.390 118.989 119.600 -0.369 0.000 2.619 355 M HA 0.067 4.544 4.480 -0.005 0.000 0.251 355 M C -0.119 175.966 176.300 -0.359 0.000 1.106 355 M CA 0.208 55.281 55.300 -0.378 0.000 1.086 355 M CB -0.069 32.230 32.600 -0.501 0.000 1.465 355 M HN 0.164 nan 8.290 nan 0.000 0.506 356 W N 1.243 122.282 121.300 -0.435 0.000 2.073 356 W HA 0.110 4.766 4.660 -0.007 0.000 0.358 356 W C 0.002 176.556 176.519 0.058 0.000 1.321 356 W CA -0.108 57.132 57.345 -0.175 0.000 1.317 356 W CB 0.296 29.655 29.460 -0.169 0.000 1.226 356 W HN -0.049 nan 8.180 nan 0.000 0.622 357 I N 2.176 123.056 120.570 0.515 0.000 2.466 357 I HA 0.126 4.293 4.170 -0.005 0.000 0.279 357 I C 0.165 176.544 176.117 0.436 0.000 1.033 357 I CA -0.797 60.749 61.300 0.410 0.000 1.123 357 I CB 0.709 38.980 38.000 0.451 0.000 1.237 357 I HN 0.275 nan 8.210 nan 0.000 0.460 358 T N 0.967 115.664 114.554 0.238 0.000 2.898 358 T HA 0.124 4.472 4.350 -0.005 0.000 0.301 358 T C 1.041 175.769 174.700 0.048 0.000 1.049 358 T CA -0.570 61.627 62.100 0.163 0.000 1.095 358 T CB 1.782 70.689 68.868 0.065 0.000 0.976 358 T HN 0.651 nan 8.240 nan 0.000 0.539 359 K N 0.592 121.047 120.400 0.091 0.000 2.147 359 K HA -0.191 4.127 4.320 -0.005 0.000 0.205 359 K C 2.374 178.878 176.600 -0.160 0.000 1.049 359 K CA 1.261 57.452 56.287 -0.160 0.000 0.936 359 K CB -0.130 32.453 32.500 0.138 0.000 0.722 359 K HN 0.773 nan 8.250 nan 0.000 0.446 360 Q N 0.654 120.416 119.800 -0.065 0.000 2.050 360 Q HA -0.220 4.117 4.340 -0.005 0.000 0.202 360 Q C 1.724 177.673 176.000 -0.085 0.000 0.980 360 Q CA 1.810 57.577 55.803 -0.060 0.000 0.840 360 Q CB 0.031 28.751 28.738 -0.030 0.000 0.898 360 Q HN 0.425 nan 8.270 nan 0.000 0.424 361 E N -0.728 119.432 120.200 -0.067 0.000 2.085 361 E HA -0.230 4.117 4.350 -0.005 0.000 0.194 361 E C 1.770 178.314 176.600 -0.093 0.000 0.994 361 E CA 1.404 57.774 56.400 -0.051 0.000 0.801 361 E CB -0.191 29.515 29.700 0.011 0.000 0.743 361 E HN 0.425 nan 8.360 nan 0.000 0.453 362 Y N 1.935 122.018 120.300 -0.362 0.000 2.130 362 Y HA -0.157 4.391 4.550 -0.003 0.000 0.287 362 Y C 1.693 177.417 175.900 -0.294 0.000 1.124 362 Y CA 1.676 59.513 58.100 -0.439 0.000 1.118 362 Y CB -0.163 37.652 38.460 -1.075 0.000 0.994 362 Y HN -0.094 nan 8.280 nan 0.000 0.497 363 D N 0.374 120.550 120.400 -0.373 0.000 2.265 363 D HA -0.173 4.464 4.640 -0.005 0.000 0.208 363 D C 1.862 178.002 176.300 -0.266 0.000 0.977 363 D CA 1.480 55.276 54.000 -0.339 0.000 0.871 363 D CB -0.152 40.566 40.800 -0.138 0.000 0.925 363 D HN 0.698 nan 8.370 nan 0.000 0.485 364 E N 0.112 120.187 120.200 -0.208 0.000 2.021 364 E HA 0.053 4.400 4.350 -0.005 0.000 0.191 364 E C 1.792 178.293 176.600 -0.165 0.000 0.971 364 E CA 0.647 56.958 56.400 -0.149 0.000 0.825 364 E CB 0.015 29.658 29.700 -0.095 0.000 0.788 364 E HN 0.078 nan 8.360 nan 0.000 0.460 365 A N 0.454 123.187 122.820 -0.146 0.000 2.169 365 A HA 0.333 4.651 4.320 -0.005 0.000 0.212 365 A C 1.164 178.666 177.584 -0.136 0.000 1.153 365 A CA 1.115 53.087 52.037 -0.108 0.000 0.756 365 A CB -0.615 18.355 19.000 -0.050 0.000 0.813 365 A HN 0.579 nan 8.150 nan 0.000 0.471 366 G N -0.361 108.278 108.800 -0.268 0.000 2.642 366 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.231 366 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.231 366 G C -2.155 172.758 174.900 0.022 0.000 1.338 366 G CA -0.402 44.516 45.100 -0.304 0.000 0.883 366 G HN 0.462 nan 8.290 nan 0.000 0.570 367 P HA 0.000 nan 4.420 nan 0.000 0.216 367 P CA 0.000 63.226 63.100 0.211 0.000 0.800 367 P CB 0.000 31.781 31.700 0.135 0.000 0.726