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 1zh8_1_A DATA FIRST_RESID 4 DATA SEQUENCE LRKIRLGIVG CGIAARELHL PALKNLSHLF EITAVTSRTR SHAEEFAKXV DATA SEQUENCE GNPAVFDSYE ELLESGLVDA VDLTLPVELN LPFIEKALRK GVHVICEKPI DATA SEQUENCE STDVETGKKV VELSEKSEKT VYIAENFRHV PAFWKAKELV ESGAIGDPVF DATA SEQUENCE XNWQIWVGXD ENNKYVHTDW RKKPKHVGGF LSDGGVHHAA AXRLILGEIE DATA SEQUENCE WISAVAKDLS PLLGGXDFLS SIFEFENGTV GNYTISYSLK GNERFEITGT DATA SEQUENCE KGKISISWDK IVLNEEEXKV PQENSYQKEF EDFYQVVAEG KPNDLGSPVQ DATA SEQUENCE ALKDLAFIEA CVRSAGNKVF VSSLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.889 176.870 0.031 0.000 1.165 4 L CA 0.000 54.860 54.840 0.033 0.000 0.813 4 L CB 0.000 42.065 42.059 0.009 0.000 0.961 5 R N 2.920 123.451 120.500 0.052 0.000 2.640 5 R HA 0.210 4.551 4.340 0.002 0.000 0.270 5 R C -0.495 175.843 176.300 0.063 0.000 1.024 5 R CA 0.156 56.282 56.100 0.043 0.000 1.085 5 R CB 0.731 31.049 30.300 0.029 0.000 0.963 5 R HN 0.451 nan 8.270 nan 0.000 0.426 6 K N 3.859 124.275 120.400 0.026 0.000 2.098 6 K HA 0.310 4.631 4.320 0.002 0.000 0.258 6 K C -0.175 176.440 176.600 0.024 0.000 0.973 6 K CA -0.606 55.680 56.287 -0.002 0.000 0.898 6 K CB 1.366 33.856 32.500 -0.016 0.000 1.057 6 K HN 0.497 nan 8.250 nan 0.000 0.447 7 I N 3.293 123.857 120.570 -0.010 0.000 2.337 7 I HA 0.110 4.281 4.170 0.002 0.000 0.291 7 I C 0.265 176.494 176.117 0.187 0.000 1.046 7 I CA -0.287 61.054 61.300 0.068 0.000 1.324 7 I CB 0.502 38.539 38.000 0.061 0.000 1.409 7 I HN 0.315 nan 8.210 nan 0.000 0.494 8 R N 5.820 126.420 120.500 0.166 0.000 2.296 8 R HA 0.376 4.717 4.340 0.002 0.000 0.323 8 R C -0.834 175.608 176.300 0.235 0.000 1.067 8 R CA -0.472 55.736 56.100 0.179 0.000 0.946 8 R CB 0.573 30.952 30.300 0.131 0.000 0.991 8 R HN 0.377 nan 8.270 nan 0.000 0.448 9 L N 1.802 123.179 121.223 0.257 0.000 2.365 9 L HA 0.564 4.905 4.340 0.002 0.000 0.273 9 L C -0.287 176.718 176.870 0.225 0.000 1.000 9 L CA -0.146 54.863 54.840 0.282 0.000 0.819 9 L CB 2.146 44.398 42.059 0.321 0.000 1.284 9 L HN 0.646 nan 8.230 nan 0.000 0.418 10 G N 5.669 114.599 108.800 0.218 0.000 2.368 10 G HA2 0.544 4.505 3.960 0.002 0.000 0.320 10 G HA3 0.544 4.505 3.960 0.002 0.000 0.320 10 G C -0.784 174.229 174.900 0.188 0.000 1.158 10 G CA -0.488 44.735 45.100 0.204 0.000 0.912 10 G HN 0.431 nan 8.290 nan 0.000 0.456 11 I N 2.561 123.231 120.570 0.167 0.000 2.342 11 I HA 0.248 4.419 4.170 0.002 0.000 0.291 11 I C -0.169 175.959 176.117 0.017 0.000 1.010 11 I CA -0.721 60.620 61.300 0.068 0.000 1.308 11 I CB 1.130 39.130 38.000 0.000 0.000 1.400 11 I HN 0.016 nan 8.210 nan 0.000 0.488 12 V N 4.426 124.332 119.914 -0.013 0.000 2.407 12 V HA 0.763 4.884 4.120 0.002 0.000 0.291 12 V C 0.360 176.381 176.094 -0.120 0.000 1.018 12 V CA -0.644 61.644 62.300 -0.020 0.000 0.842 12 V CB 1.202 33.023 31.823 -0.003 0.000 0.996 12 V HN 1.064 nan 8.190 nan 0.000 0.426 13 G N 3.554 112.276 108.800 -0.131 0.000 2.897 13 G HA2 -0.145 3.816 3.960 0.002 0.000 0.436 13 G HA3 -0.145 3.816 3.960 0.002 0.000 0.436 13 G C -0.353 174.406 174.900 -0.234 0.000 1.079 13 G CA -0.474 44.528 45.100 -0.163 0.000 1.090 13 G HN 0.861 nan 8.290 nan 0.000 0.480 14 C N 3.052 122.221 119.300 -0.219 0.000 2.379 14 C HA 0.723 5.184 4.460 0.002 0.000 0.476 14 C C 1.589 176.504 174.990 -0.125 0.000 1.068 14 C CA 0.218 59.034 59.018 -0.337 0.000 1.406 14 C CB -0.874 26.680 27.740 -0.310 0.000 1.496 14 C HN 1.106 nan 8.230 nan 0.000 0.551 15 G N 0.638 109.377 108.800 -0.101 0.000 3.122 15 G HA2 0.539 4.500 3.960 0.002 0.000 0.180 15 G HA3 0.539 4.500 3.960 0.002 0.000 0.180 15 G C 0.770 175.671 174.900 0.001 0.000 1.279 15 G CA -0.487 44.605 45.100 -0.014 0.000 0.987 15 G HN 0.329 nan 8.290 nan 0.000 0.589 16 I N 0.957 121.557 120.570 0.050 0.000 2.099 16 I HA -0.190 3.981 4.170 0.002 0.000 0.239 16 I C 3.250 179.404 176.117 0.061 0.000 1.066 16 I CA 1.733 63.064 61.300 0.052 0.000 1.324 16 I CB -0.330 37.707 38.000 0.062 0.000 1.037 16 I HN 0.430 nan 8.210 nan 0.000 0.401 17 A N 0.759 123.620 122.820 0.067 0.000 1.883 17 A HA -0.222 4.099 4.320 0.002 0.000 0.217 17 A C 2.541 180.051 177.584 -0.123 0.000 1.186 17 A CA 2.162 54.179 52.037 -0.032 0.000 0.624 17 A CB -1.007 17.930 19.000 -0.106 0.000 0.822 17 A HN 0.467 nan 8.150 nan 0.000 0.444 18 A N -0.490 122.240 122.820 -0.150 0.000 1.877 18 A HA -0.181 4.141 4.320 0.002 0.000 0.216 18 A C 2.299 180.019 177.584 0.227 0.000 1.186 18 A CA 1.640 53.631 52.037 -0.078 0.000 0.620 18 A CB -0.468 18.351 19.000 -0.302 0.000 0.822 18 A HN 0.548 nan 8.150 nan 0.000 0.443 19 R N -0.903 119.725 120.500 0.213 0.000 2.073 19 R HA -0.049 4.292 4.340 0.002 0.000 0.229 19 R C 1.900 178.270 176.300 0.116 0.000 1.120 19 R CA 1.584 57.835 56.100 0.251 0.000 0.967 19 R CB -0.158 30.236 30.300 0.156 0.000 0.862 19 R HN 0.654 nan 8.270 nan 0.000 0.436 20 E N -0.602 119.637 120.200 0.065 0.000 2.389 20 E HA 0.087 4.438 4.350 0.002 0.000 0.199 20 E C 1.642 178.238 176.600 -0.007 0.000 0.978 20 E CA 0.270 56.686 56.400 0.026 0.000 0.912 20 E CB 0.585 30.295 29.700 0.018 0.000 0.907 20 E HN 0.207 nan 8.360 nan 0.000 0.494 21 L N -0.905 120.297 121.223 -0.036 0.000 2.586 21 L HA 0.164 4.505 4.340 0.002 0.000 0.204 21 L C 2.167 179.006 176.870 -0.051 0.000 1.053 21 L CA 0.200 54.901 54.840 -0.232 0.000 0.856 21 L CB -0.169 41.603 42.059 -0.478 0.000 1.192 21 L HN 0.122 nan 8.230 nan 0.000 0.484 22 H N -0.224 118.804 119.070 -0.071 0.000 2.343 22 H HA -0.081 4.476 4.556 0.002 0.000 0.303 22 H C 2.101 177.398 175.328 -0.051 0.000 1.068 22 H CA 1.106 57.180 56.048 0.043 0.000 1.359 22 H CB 0.539 30.382 29.762 0.135 0.000 1.402 22 H HN 0.073 nan 8.280 nan 0.000 0.515 23 L N 1.684 122.991 121.223 0.140 0.000 2.017 23 L HA -0.069 4.272 4.340 0.002 0.000 0.208 23 L C -0.953 175.895 176.870 -0.036 0.000 1.073 23 L CA 1.608 56.465 54.840 0.028 0.000 0.745 23 L CB -0.930 41.137 42.059 0.014 0.000 0.894 23 L HN 0.108 nan 8.230 nan 0.000 0.432 24 P HA -0.115 nan 4.420 nan 0.000 0.217 24 P C 1.471 178.770 177.300 -0.001 0.000 1.150 24 P CA 1.849 64.947 63.100 -0.004 0.000 0.832 24 P CB -0.194 31.517 31.700 0.019 0.000 0.787 25 A N -0.319 122.504 122.820 0.005 0.000 1.873 25 A HA -0.149 4.172 4.320 0.002 0.000 0.215 25 A C 2.251 179.771 177.584 -0.108 0.000 1.186 25 A CA 1.355 53.400 52.037 0.013 0.000 0.616 25 A CB -1.670 17.397 19.000 0.112 0.000 0.823 25 A HN 0.102 nan 8.150 nan 0.000 0.442 26 L N -0.691 120.368 121.223 -0.273 0.000 2.079 26 L HA -0.215 4.126 4.340 0.002 0.000 0.210 26 L C 2.530 179.315 176.870 -0.141 0.000 1.081 26 L CA 1.647 56.272 54.840 -0.358 0.000 0.752 26 L CB -0.370 41.416 42.059 -0.456 0.000 0.896 26 L HN 0.377 nan 8.230 nan 0.000 0.433 27 K N -0.293 120.054 120.400 -0.088 0.000 2.280 27 K HA -0.121 4.200 4.320 0.002 0.000 0.202 27 K C 1.396 177.997 176.600 0.001 0.000 1.047 27 K CA 0.894 57.158 56.287 -0.039 0.000 0.942 27 K CB -0.072 32.406 32.500 -0.037 0.000 0.739 27 K HN 0.284 nan 8.250 nan 0.000 0.457 28 N N 0.287 118.994 118.700 0.011 0.000 2.398 28 N HA 0.034 4.775 4.740 0.002 0.000 0.188 28 N C 0.353 175.926 175.510 0.105 0.000 1.122 28 N CA 0.581 53.667 53.050 0.059 0.000 0.866 28 N CB 0.456 38.981 38.487 0.063 0.000 0.970 28 N HN 0.109 nan 8.380 nan 0.000 0.462 29 L N 0.340 121.589 121.223 0.043 0.000 3.209 29 L HA 0.215 4.556 4.340 0.002 0.000 0.279 29 L C 1.139 177.944 176.870 -0.108 0.000 1.301 29 L CA -0.064 54.744 54.840 -0.053 0.000 1.004 29 L CB 0.309 42.396 42.059 0.046 0.000 1.402 29 L HN -0.013 nan 8.230 nan 0.000 0.577 30 S N -1.779 113.931 115.700 0.017 0.000 2.555 30 S HA -0.145 4.326 4.470 0.002 0.000 0.230 30 S C 1.772 176.369 174.600 -0.005 0.000 0.978 30 S CA 0.607 58.820 58.200 0.022 0.000 0.934 30 S CB -0.522 62.705 63.200 0.046 0.000 0.766 30 S HN 0.632 nan 8.310 nan 0.000 0.533 31 H N 1.000 120.038 119.070 -0.053 0.000 2.547 31 H HA 0.267 4.824 4.556 0.002 0.000 0.272 31 H C 1.487 176.687 175.328 -0.214 0.000 0.989 31 H CA 0.587 56.572 56.048 -0.106 0.000 1.214 31 H CB -0.294 29.406 29.762 -0.104 0.000 1.389 31 H HN 0.451 nan 8.280 nan 0.000 0.577 32 L N -1.078 119.746 121.223 -0.665 0.000 2.577 32 L HA 0.280 4.621 4.340 0.002 0.000 0.225 32 L C -0.248 176.156 176.870 -0.777 0.000 1.053 32 L CA 0.062 54.358 54.840 -0.907 0.000 0.866 32 L CB 0.391 41.668 42.059 -1.303 0.000 1.132 32 L HN -0.054 nan 8.230 nan 0.000 0.486 33 F N -0.098 119.761 119.950 -0.153 0.000 2.551 33 F HA 0.459 4.987 4.527 0.002 0.000 0.316 33 F C -0.026 175.759 175.800 -0.025 0.000 1.089 33 F CA -0.767 57.211 58.000 -0.036 0.000 0.915 33 F CB 1.940 40.906 39.000 -0.056 0.000 1.186 33 F HN -0.223 nan 8.300 nan 0.000 0.456 34 E N 3.246 123.568 120.200 0.205 0.000 2.199 34 E HA 0.480 4.831 4.350 0.002 0.000 0.265 34 E C -1.269 175.427 176.600 0.161 0.000 0.882 34 E CA -0.599 55.885 56.400 0.139 0.000 0.759 34 E CB 1.473 31.230 29.700 0.095 0.000 1.148 34 E HN 0.584 nan 8.360 nan 0.000 0.412 35 I N 4.391 125.037 120.570 0.126 0.000 2.322 35 I HA 0.063 4.234 4.170 0.002 0.000 0.292 35 I C 1.288 177.485 176.117 0.133 0.000 1.060 35 I CA 0.179 61.563 61.300 0.140 0.000 1.309 35 I CB 0.989 39.065 38.000 0.127 0.000 1.415 35 I HN 0.617 nan 8.210 nan 0.000 0.492 36 T N 1.708 116.355 114.554 0.156 0.000 2.971 36 T HA 0.534 4.885 4.350 0.002 0.000 0.252 36 T C 0.413 175.227 174.700 0.190 0.000 1.022 36 T CA -0.092 62.097 62.100 0.148 0.000 0.980 36 T CB 0.556 69.510 68.868 0.144 0.000 1.044 36 T HN 0.552 nan 8.240 nan 0.000 0.501 37 A N 0.187 123.146 122.820 0.232 0.000 2.606 37 A HA 0.789 5.110 4.320 0.002 0.000 0.293 37 A C -1.621 176.142 177.584 0.298 0.000 1.082 37 A CA -0.714 51.518 52.037 0.324 0.000 0.685 37 A CB 2.006 21.280 19.000 0.457 0.000 1.284 37 A HN 0.308 nan 8.150 nan 0.000 0.408 38 V N 0.103 120.215 119.914 0.330 0.000 2.969 38 V HA 0.840 4.961 4.120 0.002 0.000 0.304 38 V C -0.559 175.692 176.094 0.262 0.000 1.192 38 V CA 0.008 62.459 62.300 0.253 0.000 0.962 38 V CB 2.354 34.337 31.823 0.267 0.000 1.045 38 V HN 1.342 nan 8.190 nan 0.000 0.428 39 T N 2.375 117.038 114.554 0.181 0.000 2.942 39 T HA 0.734 5.085 4.350 0.002 0.000 0.327 39 T C -1.367 173.389 174.700 0.092 0.000 1.360 39 T CA -0.089 62.120 62.100 0.180 0.000 1.055 39 T CB 1.925 70.944 68.868 0.251 0.000 1.261 39 T HN 0.868 nan 8.240 nan 0.000 0.485 40 S N 0.788 116.541 115.700 0.088 0.000 2.671 40 S HA 0.490 4.961 4.470 0.002 0.000 0.277 40 S C 0.822 175.454 174.600 0.054 0.000 1.165 40 S CA -0.633 57.597 58.200 0.051 0.000 0.822 40 S CB 1.889 65.120 63.200 0.052 0.000 1.150 40 S HN 0.821 nan 8.310 nan 0.000 0.479 41 R N 0.547 121.066 120.500 0.031 0.000 2.070 41 R HA -0.016 4.325 4.340 0.002 0.000 0.233 41 R C -0.010 176.282 176.300 -0.013 0.000 1.137 41 R CA 1.701 57.811 56.100 0.017 0.000 0.945 41 R CB -0.675 29.628 30.300 0.004 0.000 0.845 41 R HN 0.602 nan 8.270 nan 0.000 0.430 42 T N 1.221 115.736 114.554 -0.065 0.000 2.728 42 T HA 0.143 4.494 4.350 0.002 0.000 0.296 42 T C 0.462 175.124 174.700 -0.062 0.000 0.940 42 T CA -0.508 61.498 62.100 -0.157 0.000 1.013 42 T CB 1.674 70.233 68.868 -0.516 0.000 0.912 42 T HN 0.243 nan 8.240 nan 0.000 0.484 43 R N 3.316 123.801 120.500 -0.024 0.000 2.091 43 R HA -0.150 4.192 4.340 0.002 0.000 0.238 43 R C 2.486 178.815 176.300 0.048 0.000 1.136 43 R CA 2.407 58.521 56.100 0.023 0.000 0.959 43 R CB -0.640 29.670 30.300 0.017 0.000 0.856 43 R HN 0.654 nan 8.270 nan 0.000 0.437 44 S N -0.849 114.869 115.700 0.030 0.000 2.399 44 S HA -0.194 4.277 4.470 0.002 0.000 0.231 44 S C 1.812 176.532 174.600 0.201 0.000 1.022 44 S CA 1.360 59.613 58.200 0.088 0.000 0.983 44 S CB -0.707 62.537 63.200 0.074 0.000 0.803 44 S HN 0.620 nan 8.310 nan 0.000 0.480 45 H N 1.102 120.202 119.070 0.050 0.000 2.389 45 H HA 0.115 4.673 4.556 0.002 0.000 0.299 45 H C 2.606 177.990 175.328 0.093 0.000 1.081 45 H CA 0.828 56.914 56.048 0.063 0.000 1.345 45 H CB -0.167 29.621 29.762 0.042 0.000 1.393 45 H HN 0.622 nan 8.280 nan 0.000 0.520 46 A N 1.156 124.101 122.820 0.208 0.000 1.929 46 A HA -0.151 4.171 4.320 0.002 0.000 0.216 46 A C 2.079 179.777 177.584 0.190 0.000 1.176 46 A CA 1.307 53.447 52.037 0.171 0.000 0.628 46 A CB -0.166 18.906 19.000 0.120 0.000 0.816 46 A HN 0.428 nan 8.150 nan 0.000 0.444 47 E N -0.235 120.049 120.200 0.140 0.000 2.072 47 E HA -0.173 4.178 4.350 0.002 0.000 0.191 47 E C 1.969 178.632 176.600 0.105 0.000 0.985 47 E CA 1.242 57.703 56.400 0.102 0.000 0.801 47 E CB -0.147 29.594 29.700 0.068 0.000 0.750 47 E HN 0.727 nan 8.360 nan 0.000 0.452 48 E N 0.302 120.577 120.200 0.124 0.000 2.051 48 E HA -0.196 4.156 4.350 0.002 0.000 0.192 48 E C 1.790 178.452 176.600 0.102 0.000 0.991 48 E CA 0.949 57.406 56.400 0.094 0.000 0.799 48 E CB -0.172 29.582 29.700 0.089 0.000 0.748 48 E HN 0.166 nan 8.360 nan 0.000 0.449 49 F N 1.378 121.340 119.950 0.020 0.000 2.095 49 F HA -0.227 4.301 4.527 0.002 0.000 0.298 49 F C 2.239 178.049 175.800 0.017 0.000 1.104 49 F CA 1.450 59.460 58.000 0.015 0.000 1.232 49 F CB -0.374 38.642 39.000 0.026 0.000 0.987 49 F HN -0.025 nan 8.300 nan 0.000 0.475 50 A N 0.349 123.272 122.820 0.172 0.000 1.927 50 A HA -0.198 4.123 4.320 0.002 0.000 0.220 50 A C 1.682 179.238 177.584 -0.046 0.000 1.185 50 A CA 1.361 53.435 52.037 0.062 0.000 0.639 50 A CB -0.765 18.284 19.000 0.081 0.000 0.820 50 A HN 0.388 nan 8.150 nan 0.000 0.451 54 G N 0.784 109.536 108.800 -0.081 0.000 1.937 54 G HA2 -0.024 3.937 3.960 0.002 0.000 0.075 54 G HA3 -0.024 3.937 3.960 0.002 0.000 0.075 54 G C -0.321 174.564 174.900 -0.026 0.000 2.264 54 G CA 0.555 45.630 45.100 -0.043 0.000 1.288 54 G HN 0.660 nan 8.290 nan 0.000 0.396 55 N N 1.978 120.672 118.700 -0.010 0.000 2.605 55 N HA 0.371 5.112 4.740 0.002 0.000 0.265 55 N C -2.702 172.815 175.510 0.012 0.000 1.625 55 N CA -0.425 52.624 53.050 -0.002 0.000 0.862 55 N CB 1.263 39.748 38.487 -0.003 0.000 1.415 55 N HN 0.491 nan 8.380 nan 0.000 0.513 56 P HA 0.369 nan 4.420 nan 0.000 0.276 56 P C -0.435 176.874 177.300 0.015 0.000 1.252 56 P CA -0.471 62.662 63.100 0.056 0.000 0.802 56 P CB 0.871 32.636 31.700 0.109 0.000 1.035 57 A N 1.437 124.255 122.820 -0.003 0.000 2.477 57 A HA 0.331 4.652 4.320 0.002 0.000 0.246 57 A C 0.100 177.521 177.584 -0.272 0.000 1.078 57 A CA -0.277 51.651 52.037 -0.182 0.000 0.770 57 A CB -0.227 18.630 19.000 -0.238 0.000 1.011 57 A HN 0.355 nan 8.150 nan 0.000 0.494 58 V N 3.101 122.789 119.914 -0.376 0.000 2.398 58 V HA 0.473 4.594 4.120 0.002 0.000 0.286 58 V C -0.698 175.124 176.094 -0.453 0.000 1.026 58 V CA -0.112 62.041 62.300 -0.245 0.000 0.868 58 V CB 0.651 32.425 31.823 -0.081 0.000 0.982 58 V HN 0.670 nan 8.190 nan 0.000 0.443 59 F N 1.837 121.822 119.950 0.058 0.000 2.480 59 F HA 0.464 4.992 4.527 0.002 0.000 0.329 59 F C 1.226 177.055 175.800 0.048 0.000 1.091 59 F CA -0.800 57.228 58.000 0.047 0.000 0.972 59 F CB 1.566 40.593 39.000 0.044 0.000 1.150 59 F HN 0.434 nan 8.300 nan 0.000 0.467 60 D N 0.256 120.787 120.400 0.218 0.000 2.219 60 D HA -0.053 4.588 4.640 0.002 0.000 0.205 60 D C 0.573 176.960 176.300 0.145 0.000 0.970 60 D CA 1.077 55.161 54.000 0.140 0.000 0.851 60 D CB 0.194 41.052 40.800 0.097 0.000 0.943 60 D HN 0.388 nan 8.370 nan 0.000 0.488 61 S N -1.443 114.360 115.700 0.171 0.000 2.564 61 S HA 0.206 4.677 4.470 0.002 0.000 0.274 61 S C 0.410 175.072 174.600 0.103 0.000 1.124 61 S CA -0.886 57.389 58.200 0.124 0.000 0.869 61 S CB 1.518 64.757 63.200 0.066 0.000 1.105 61 S HN 0.003 nan 8.310 nan 0.000 0.472 62 Y N 2.172 122.431 120.300 -0.070 0.000 2.181 62 Y HA -0.029 4.522 4.550 0.002 0.000 0.288 62 Y C 1.851 177.601 175.900 -0.249 0.000 1.146 62 Y CA 2.345 60.342 58.100 -0.171 0.000 1.164 62 Y CB -0.531 37.739 38.460 -0.315 0.000 0.982 62 Y HN 0.850 nan 8.280 nan 0.000 0.515 63 E N 0.350 120.363 120.200 -0.311 0.000 2.118 63 E HA -0.213 4.138 4.350 0.002 0.000 0.195 63 E C 2.174 178.567 176.600 -0.345 0.000 0.992 63 E CA 1.583 57.750 56.400 -0.388 0.000 0.804 63 E CB -0.259 29.312 29.700 -0.216 0.000 0.741 63 E HN 0.702 nan 8.360 nan 0.000 0.458 64 E N 0.240 120.279 120.200 -0.269 0.000 2.072 64 E HA -0.136 4.215 4.350 0.002 0.000 0.190 64 E C 2.064 178.277 176.600 -0.644 0.000 0.982 64 E CA 0.496 56.717 56.400 -0.299 0.000 0.803 64 E CB -0.064 29.578 29.700 -0.097 0.000 0.755 64 E HN 0.266 nan 8.360 nan 0.000 0.453 65 L N 0.843 121.577 121.223 -0.815 0.000 2.012 65 L HA -0.208 4.133 4.340 0.002 0.000 0.210 65 L C 2.310 178.812 176.870 -0.613 0.000 1.073 65 L CA 1.309 55.518 54.840 -1.051 0.000 0.748 65 L CB -0.183 41.586 42.059 -0.483 0.000 0.891 65 L HN 0.241 nan 8.230 nan 0.000 0.431 66 L N -0.431 120.472 121.223 -0.534 0.000 2.191 66 L HA -0.191 4.150 4.340 0.002 0.000 0.212 66 L C 2.282 178.969 176.870 -0.305 0.000 1.103 66 L CA 1.305 55.888 54.840 -0.429 0.000 0.769 66 L CB -0.353 41.367 42.059 -0.565 0.000 0.908 66 L HN 0.389 nan 8.230 nan 0.000 0.438 67 E N -0.556 119.459 120.200 -0.308 0.000 2.472 67 E HA -0.076 4.275 4.350 0.002 0.000 0.196 67 E C 1.997 178.499 176.600 -0.164 0.000 1.033 67 E CA 0.672 56.949 56.400 -0.204 0.000 0.886 67 E CB 0.168 29.762 29.700 -0.176 0.000 0.944 67 E HN 0.330 nan 8.360 nan 0.000 0.492 68 S N -0.727 114.838 115.700 -0.225 0.000 2.474 68 S HA 0.041 4.512 4.470 0.002 0.000 0.235 68 S C 1.893 176.472 174.600 -0.034 0.000 0.997 68 S CA 0.691 58.818 58.200 -0.122 0.000 0.949 68 S CB -0.509 62.580 63.200 -0.184 0.000 0.766 68 S HN 0.548 nan 8.310 nan 0.000 0.517 69 G N 0.884 109.651 108.800 -0.054 0.000 2.162 69 G HA2 -0.241 3.720 3.960 0.002 0.000 0.260 69 G HA3 -0.241 3.720 3.960 0.002 0.000 0.260 69 G C 0.479 175.391 174.900 0.020 0.000 0.976 69 G CA 0.509 45.601 45.100 -0.014 0.000 0.655 69 G HN 0.568 nan 8.290 nan 0.000 0.533 70 L N -0.007 121.236 121.223 0.034 0.000 2.558 70 L HA 0.362 4.703 4.340 0.002 0.000 0.225 70 L C 1.172 178.096 176.870 0.089 0.000 1.128 70 L CA 0.701 55.592 54.840 0.085 0.000 0.868 70 L CB 0.337 42.491 42.059 0.158 0.000 1.006 70 L HN 0.425 nan 8.230 nan 0.000 0.454 71 V N -5.790 114.164 119.914 0.066 0.000 2.789 71 V HA 0.445 4.566 4.120 0.002 0.000 0.311 71 V C -0.212 175.941 176.094 0.099 0.000 1.073 71 V CA -0.768 61.590 62.300 0.098 0.000 0.921 71 V CB 2.228 34.111 31.823 0.099 0.000 1.009 71 V HN -0.082 nan 8.190 nan 0.000 0.426 72 D N 2.221 122.710 120.400 0.148 0.000 2.338 72 D HA 0.472 5.113 4.640 0.002 0.000 0.208 72 D C 0.675 177.140 176.300 0.275 0.000 0.997 72 D CA 1.566 55.675 54.000 0.180 0.000 0.880 72 D CB 1.474 42.377 40.800 0.173 0.000 0.980 72 D HN 1.001 nan 8.370 nan 0.000 0.509 73 A N 0.270 123.267 122.820 0.295 0.000 2.609 73 A HA 0.591 4.912 4.320 0.002 0.000 0.291 73 A C -1.136 176.636 177.584 0.313 0.000 1.096 73 A CA -0.671 51.593 52.037 0.380 0.000 0.684 73 A CB 1.595 20.953 19.000 0.597 0.000 1.282 73 A HN -0.038 nan 8.150 nan 0.000 0.412 74 V N -1.320 118.774 119.914 0.299 0.000 2.823 74 V HA 0.829 4.950 4.120 0.002 0.000 0.312 74 V C -1.210 175.005 176.094 0.201 0.000 1.072 74 V CA -0.681 61.769 62.300 0.250 0.000 0.937 74 V CB 1.918 33.908 31.823 0.279 0.000 1.013 74 V HN 0.870 nan 8.190 nan 0.000 0.430 75 D N 2.992 123.494 120.400 0.169 0.000 2.381 75 D HA 0.520 5.161 4.640 0.002 0.000 0.235 75 D C -0.669 175.671 176.300 0.067 0.000 1.068 75 D CA -0.259 53.818 54.000 0.128 0.000 0.832 75 D CB 1.262 42.198 40.800 0.226 0.000 1.101 75 D HN 0.718 nan 8.370 nan 0.000 0.515 76 L N 3.556 124.789 121.223 0.016 0.000 2.265 76 L HA 0.419 4.760 4.340 0.002 0.000 0.289 76 L C 0.356 177.146 176.870 -0.132 0.000 1.033 76 L CA -0.624 54.175 54.840 -0.070 0.000 0.814 76 L CB 1.349 43.359 42.059 -0.081 0.000 1.203 76 L HN 0.433 nan 8.230 nan 0.000 0.423 77 T N 1.585 116.021 114.554 -0.196 0.000 3.390 77 T HA 0.628 4.979 4.350 0.002 0.000 0.351 77 T C -0.241 174.287 174.700 -0.287 0.000 1.759 77 T CA -0.471 61.476 62.100 -0.254 0.000 1.561 77 T CB -0.012 68.663 68.868 -0.320 0.000 1.011 77 T HN 0.277 nan 8.240 nan 0.000 0.689 78 L N 0.833 121.824 121.223 -0.388 0.000 2.279 78 L HA 0.660 5.001 4.340 0.002 0.000 0.262 78 L C -2.382 173.972 176.870 -0.861 0.000 1.019 78 L CA -3.239 51.281 54.840 -0.533 0.000 0.823 78 L CB 1.484 43.195 42.059 -0.579 0.000 1.358 78 L HN 0.103 nan 8.230 nan 0.000 0.432 79 P HA -0.073 nan 4.420 nan 0.000 0.262 79 P C 0.679 177.366 177.300 -1.022 0.000 1.182 79 P CA 0.164 62.271 63.100 -1.656 0.000 0.761 79 P CB 0.699 31.804 31.700 -0.992 0.000 0.795 80 V N 4.306 123.618 119.914 -1.004 0.000 2.546 80 V HA -0.272 3.849 4.120 0.002 0.000 0.254 80 V C 1.938 177.818 176.094 -0.358 0.000 1.076 80 V CA 2.386 64.353 62.300 -0.555 0.000 1.087 80 V CB -1.045 30.511 31.823 -0.445 0.000 0.674 80 V HN 0.727 nan 8.190 nan 0.000 0.470 81 E N -0.220 119.798 120.200 -0.304 0.000 2.267 81 E HA -0.237 4.114 4.350 0.002 0.000 0.197 81 E C 1.878 178.324 176.600 -0.257 0.000 0.998 81 E CA 1.849 58.127 56.400 -0.204 0.000 0.830 81 E CB -0.418 29.200 29.700 -0.136 0.000 0.751 81 E HN 0.661 nan 8.360 nan 0.000 0.491 82 L N 0.429 121.406 121.223 -0.410 0.000 2.477 82 L HA 0.052 4.393 4.340 0.002 0.000 0.220 82 L C 1.692 178.301 176.870 -0.434 0.000 1.106 82 L CA -0.061 54.444 54.840 -0.559 0.000 0.851 82 L CB -0.338 41.117 42.059 -1.008 0.000 0.994 82 L HN 0.028 nan 8.230 nan 0.000 0.462 83 N N 1.121 119.630 118.700 -0.318 0.000 2.011 83 N HA -0.256 4.485 4.740 0.002 0.000 0.199 83 N C 1.726 177.202 175.510 -0.057 0.000 1.047 83 N CA 1.576 54.518 53.050 -0.181 0.000 0.863 83 N CB -0.675 37.714 38.487 -0.163 0.000 1.056 83 N HN 0.137 nan 8.380 nan 0.000 0.427 84 L N 2.207 123.399 121.223 -0.051 0.000 1.956 84 L HA -0.110 4.231 4.340 0.002 0.000 0.216 84 L C -0.975 175.937 176.870 0.069 0.000 1.073 84 L CA 2.206 57.049 54.840 0.005 0.000 0.762 84 L CB -1.773 40.281 42.059 -0.009 0.000 0.889 84 L HN 0.184 nan 8.230 nan 0.000 0.433 85 P HA -0.186 nan 4.420 nan 0.000 0.218 85 P C 1.692 179.183 177.300 0.318 0.000 1.148 85 P CA 1.679 64.890 63.100 0.185 0.000 0.822 85 P CB -0.283 31.542 31.700 0.208 0.000 0.784 86 F N -0.414 119.531 119.950 -0.008 0.000 2.234 86 F HA 0.014 4.543 4.527 0.002 0.000 0.296 86 F C 2.540 178.412 175.800 0.120 0.000 1.089 86 F CA 0.208 58.231 58.000 0.039 0.000 1.343 86 F CB -1.333 37.512 39.000 -0.258 0.000 1.040 86 F HN -0.216 nan 8.300 nan 0.000 0.498 87 I N -0.119 120.588 120.570 0.228 0.000 2.163 87 I HA -0.311 3.861 4.170 0.002 0.000 0.243 87 I C 2.501 178.692 176.117 0.123 0.000 1.085 87 I CA 1.658 63.050 61.300 0.153 0.000 1.347 87 I CB -0.420 37.637 38.000 0.094 0.000 1.044 87 I HN 0.148 nan 8.210 nan 0.000 0.408 88 E N 1.163 121.426 120.200 0.106 0.000 2.077 88 E HA -0.267 4.084 4.350 0.002 0.000 0.193 88 E C 2.152 178.779 176.600 0.045 0.000 0.989 88 E CA 1.358 57.797 56.400 0.065 0.000 0.800 88 E CB 0.119 29.852 29.700 0.055 0.000 0.746 88 E HN 0.353 nan 8.360 nan 0.000 0.452 89 K N 0.007 120.444 120.400 0.062 0.000 2.057 89 K HA -0.138 4.183 4.320 0.002 0.000 0.207 89 K C 2.092 178.657 176.600 -0.059 0.000 1.049 89 K CA 1.214 57.489 56.287 -0.021 0.000 0.931 89 K CB -0.158 32.307 32.500 -0.058 0.000 0.714 89 K HN 0.138 nan 8.250 nan 0.000 0.440 90 A N 1.204 124.040 122.820 0.027 0.000 1.877 90 A HA -0.152 4.169 4.320 0.002 0.000 0.216 90 A C 2.098 179.673 177.584 -0.016 0.000 1.186 90 A CA 1.366 53.408 52.037 0.008 0.000 0.620 90 A CB -0.708 18.371 19.000 0.132 0.000 0.822 90 A HN 0.177 nan 8.150 nan 0.000 0.443 91 L N -1.314 119.914 121.223 0.009 0.000 2.093 91 L HA -0.153 4.188 4.340 0.002 0.000 0.208 91 L C 2.787 179.637 176.870 -0.033 0.000 1.085 91 L CA 1.269 56.102 54.840 -0.010 0.000 0.755 91 L CB -0.529 41.538 42.059 0.013 0.000 0.904 91 L HN 0.345 nan 8.230 nan 0.000 0.435 92 R N 0.304 120.784 120.500 -0.033 0.000 2.120 92 R HA -0.161 4.180 4.340 0.002 0.000 0.234 92 R C 1.816 178.077 176.300 -0.065 0.000 1.123 92 R CA 1.085 57.158 56.100 -0.045 0.000 0.975 92 R CB -0.083 30.189 30.300 -0.046 0.000 0.866 92 R HN 0.081 nan 8.270 nan 0.000 0.446 93 K N -0.763 119.586 120.400 -0.085 0.000 2.444 93 K HA 0.102 4.423 4.320 0.002 0.000 0.193 93 K C 0.281 176.828 176.600 -0.088 0.000 1.024 93 K CA 0.518 56.745 56.287 -0.099 0.000 1.077 93 K CB 0.740 33.155 32.500 -0.142 0.000 0.833 93 K HN 0.317 nan 8.250 nan 0.000 0.517 94 G N 0.465 109.215 108.800 -0.084 0.000 2.298 94 G HA2 -0.202 3.759 3.960 0.002 0.000 0.287 94 G HA3 -0.202 3.759 3.960 0.002 0.000 0.287 94 G C -0.445 174.372 174.900 -0.139 0.000 1.075 94 G CA 0.215 45.252 45.100 -0.104 0.000 0.960 94 G HN 0.106 nan 8.290 nan 0.000 0.502 95 V N 2.112 121.953 119.914 -0.122 0.000 2.540 95 V HA 0.449 4.570 4.120 0.002 0.000 0.302 95 V C 0.661 176.717 176.094 -0.064 0.000 1.035 95 V CA -1.368 60.880 62.300 -0.087 0.000 0.873 95 V CB 1.596 33.410 31.823 -0.016 0.000 0.992 95 V HN 0.445 nan 8.190 nan 0.000 0.428 96 H N 2.634 121.786 119.070 0.137 0.000 2.757 96 H HA 0.410 4.967 4.556 0.002 0.000 0.370 96 H C -0.590 174.907 175.328 0.282 0.000 1.172 96 H CA 0.116 56.296 56.048 0.220 0.000 1.426 96 H CB 1.390 31.306 29.762 0.257 0.000 1.438 96 H HN 0.372 nan 8.280 nan 0.000 0.612 97 V N 3.843 124.016 119.914 0.432 0.000 2.577 97 V HA 0.225 4.346 4.120 0.002 0.000 0.303 97 V C 0.139 176.335 176.094 0.170 0.000 1.042 97 V CA -0.693 61.773 62.300 0.277 0.000 0.872 97 V CB 2.171 34.110 31.823 0.194 0.000 0.998 97 V HN 0.583 nan 8.190 nan 0.000 0.423 98 I N 4.580 125.078 120.570 -0.121 0.000 2.336 98 I HA 0.701 4.872 4.170 0.002 0.000 0.292 98 I C -0.647 175.401 176.117 -0.115 0.000 0.991 98 I CA -0.063 61.020 61.300 -0.363 0.000 1.227 98 I CB 0.874 38.205 38.000 -1.116 0.000 1.366 98 I HN 0.832 nan 8.210 nan 0.000 0.466 99 C N 7.482 126.760 119.300 -0.037 0.000 2.547 99 C HA 0.485 4.946 4.460 0.002 0.000 0.313 99 C C -0.097 174.887 174.990 -0.009 0.000 1.191 99 C CA -0.588 58.419 59.018 -0.019 0.000 1.474 99 C CB 1.550 29.281 27.740 -0.015 0.000 2.081 99 C HN 0.774 nan 8.230 nan 0.000 0.476 100 E N 2.647 122.832 120.200 -0.024 0.000 2.404 100 E HA 0.191 4.542 4.350 0.002 0.000 0.261 100 E C -0.148 176.416 176.600 -0.059 0.000 1.074 100 E CA 0.147 56.545 56.400 -0.003 0.000 0.917 100 E CB 0.905 30.586 29.700 -0.030 0.000 0.965 100 E HN 0.708 nan 8.360 nan 0.000 0.433 101 K N 1.498 121.869 120.400 -0.049 0.000 2.180 101 K HA 0.306 4.627 4.320 0.002 0.000 0.251 101 K C -2.503 173.993 176.600 -0.173 0.000 1.014 101 K CA -1.495 54.713 56.287 -0.131 0.000 0.913 101 K CB -1.042 31.338 32.500 -0.201 0.000 1.008 101 K HN 0.069 nan 8.250 nan 0.000 0.490 102 P HA 0.071 nan 4.420 nan 0.000 0.272 102 P C 0.769 177.979 177.300 -0.151 0.000 1.223 102 P CA -0.414 62.575 63.100 -0.186 0.000 0.784 102 P CB 0.468 32.064 31.700 -0.173 0.000 0.923 103 I N -0.365 120.133 120.570 -0.120 0.000 2.145 103 I HA -0.290 3.881 4.170 0.002 0.000 0.244 103 I C 0.886 176.944 176.117 -0.097 0.000 1.075 103 I CA 2.112 63.356 61.300 -0.094 0.000 1.332 103 I CB 0.058 38.015 38.000 -0.073 0.000 1.033 103 I HN 0.406 nan 8.210 nan 0.000 0.410 104 S N -2.417 113.226 115.700 -0.096 0.000 2.755 104 S HA 0.187 4.658 4.470 0.002 0.000 0.286 104 S C 0.694 175.250 174.600 -0.074 0.000 1.207 104 S CA 0.039 58.184 58.200 -0.093 0.000 0.892 104 S CB 0.968 64.128 63.200 -0.066 0.000 1.240 104 S HN 0.353 nan 8.310 nan 0.000 0.525 105 T N -0.401 114.123 114.554 -0.049 0.000 3.023 105 T HA 0.272 4.623 4.350 0.002 0.000 0.266 105 T C 0.156 174.859 174.700 0.004 0.000 1.093 105 T CA 1.492 63.592 62.100 -0.000 0.000 1.129 105 T CB -0.872 67.998 68.868 0.003 0.000 0.899 105 T HN 0.787 nan 8.240 nan 0.000 0.491 106 D N -1.596 118.793 120.400 -0.019 0.000 2.725 106 D HA 0.351 4.992 4.640 0.002 0.000 0.292 106 D C 0.503 176.787 176.300 -0.026 0.000 1.288 106 D CA -0.804 53.183 54.000 -0.022 0.000 0.784 106 D CB 0.930 41.718 40.800 -0.020 0.000 1.308 106 D HN -0.195 nan 8.370 nan 0.000 0.429 107 V N 0.123 120.022 119.914 -0.025 0.000 2.358 107 V HA -0.152 3.969 4.120 0.002 0.000 0.246 107 V C 2.007 178.091 176.094 -0.017 0.000 1.047 107 V CA 1.657 63.944 62.300 -0.022 0.000 1.035 107 V CB -0.663 31.148 31.823 -0.019 0.000 0.658 107 V HN 0.581 nan 8.190 nan 0.000 0.452 108 E N 0.386 120.577 120.200 -0.015 0.000 2.118 108 E HA -0.180 4.171 4.350 0.002 0.000 0.195 108 E C 2.300 178.893 176.600 -0.013 0.000 0.992 108 E CA 1.946 58.339 56.400 -0.012 0.000 0.804 108 E CB -0.544 29.149 29.700 -0.010 0.000 0.741 108 E HN 0.638 nan 8.360 nan 0.000 0.458 109 T N -0.156 114.387 114.554 -0.017 0.000 2.896 109 T HA -0.016 4.335 4.350 0.002 0.000 0.263 109 T C 1.923 176.610 174.700 -0.021 0.000 1.050 109 T CA 1.054 63.142 62.100 -0.019 0.000 1.140 109 T CB -0.437 68.417 68.868 -0.025 0.000 0.877 109 T HN 0.328 nan 8.240 nan 0.000 0.457 110 G N 2.004 110.789 108.800 -0.026 0.000 2.469 110 G HA2 -0.256 3.705 3.960 0.002 0.000 0.219 110 G HA3 -0.256 3.705 3.960 0.002 0.000 0.219 110 G C 1.572 176.460 174.900 -0.019 0.000 1.150 110 G CA 0.802 45.886 45.100 -0.028 0.000 0.763 110 G HN 0.425 nan 8.290 nan 0.000 0.561 111 K N 0.261 120.652 120.400 -0.014 0.000 2.211 111 K HA -0.057 4.264 4.320 0.002 0.000 0.204 111 K C 2.507 179.104 176.600 -0.004 0.000 1.047 111 K CA 1.114 57.396 56.287 -0.008 0.000 0.935 111 K CB -0.062 32.435 32.500 -0.006 0.000 0.728 111 K HN 0.266 nan 8.250 nan 0.000 0.452 112 K N 0.197 120.594 120.400 -0.005 0.000 2.155 112 K HA -0.050 4.272 4.320 0.002 0.000 0.203 112 K C 1.970 178.572 176.600 0.004 0.000 1.052 112 K CA 0.800 57.087 56.287 0.001 0.000 0.948 112 K CB 0.094 32.594 32.500 0.001 0.000 0.728 112 K HN -0.066 nan 8.250 nan 0.000 0.448 113 V N 1.163 121.077 119.914 -0.000 0.000 2.295 113 V HA -0.224 3.897 4.120 0.002 0.000 0.246 113 V C 2.274 178.373 176.094 0.009 0.000 1.049 113 V CA 1.470 63.773 62.300 0.005 0.000 1.024 113 V CB -0.314 31.505 31.823 -0.006 0.000 0.648 113 V HN 0.061 nan 8.190 nan 0.000 0.447 114 V N 1.252 121.167 119.914 0.002 0.000 2.287 114 V HA -0.307 3.814 4.120 0.002 0.000 0.248 114 V C 2.552 178.652 176.094 0.010 0.000 1.053 114 V CA 2.457 64.760 62.300 0.004 0.000 1.027 114 V CB -0.915 30.906 31.823 -0.002 0.000 0.646 114 V HN 0.878 nan 8.190 nan 0.000 0.447 115 E N 0.405 120.610 120.200 0.008 0.000 2.150 115 E HA -0.183 4.168 4.350 0.002 0.000 0.193 115 E C 2.111 178.719 176.600 0.014 0.000 0.985 115 E CA 1.352 57.758 56.400 0.010 0.000 0.814 115 E CB -0.469 29.235 29.700 0.007 0.000 0.752 115 E HN 0.534 nan 8.360 nan 0.000 0.466 116 L N 1.155 122.388 121.223 0.017 0.000 2.056 116 L HA -0.153 4.188 4.340 0.002 0.000 0.207 116 L C 2.856 179.743 176.870 0.029 0.000 1.078 116 L CA 1.262 56.115 54.840 0.022 0.000 0.749 116 L CB -0.531 41.544 42.059 0.026 0.000 0.901 116 L HN 0.246 nan 8.230 nan 0.000 0.433 117 S N 0.056 115.776 115.700 0.033 0.000 2.353 117 S HA -0.262 4.209 4.470 0.002 0.000 0.222 117 S C 1.888 176.511 174.600 0.039 0.000 1.035 117 S CA 1.848 60.075 58.200 0.044 0.000 1.025 117 S CB -0.117 63.108 63.200 0.040 0.000 0.902 117 S HN 0.427 nan 8.310 nan 0.000 0.440 118 E N 0.032 120.249 120.200 0.028 0.000 2.204 118 E HA -0.006 4.345 4.350 0.002 0.000 0.194 118 E C 2.098 178.711 176.600 0.021 0.000 0.989 118 E CA 0.779 57.193 56.400 0.024 0.000 0.824 118 E CB 0.096 29.807 29.700 0.018 0.000 0.756 118 E HN 0.481 nan 8.360 nan 0.000 0.477 119 K N -0.142 120.270 120.400 0.019 0.000 2.314 119 K HA 0.086 4.407 4.320 0.002 0.000 0.198 119 K C 0.853 177.462 176.600 0.015 0.000 1.045 119 K CA -0.032 56.264 56.287 0.015 0.000 0.988 119 K CB 0.468 32.974 32.500 0.011 0.000 0.783 119 K HN -0.110 nan 8.250 nan 0.000 0.484 120 S N 0.067 115.779 115.700 0.020 0.000 2.610 120 S HA 0.206 4.677 4.470 0.002 0.000 0.273 120 S C 1.037 175.652 174.600 0.024 0.000 1.274 120 S CA 0.161 58.371 58.200 0.017 0.000 1.023 120 S CB 1.520 64.732 63.200 0.020 0.000 0.962 120 S HN 0.334 nan 8.310 nan 0.000 0.523 121 E N 2.769 122.977 120.200 0.012 0.000 2.299 121 E HA 0.099 4.450 4.350 0.002 0.000 0.193 121 E C 0.513 177.140 176.600 0.044 0.000 0.998 121 E CA 0.670 57.084 56.400 0.023 0.000 0.851 121 E CB -0.271 29.434 29.700 0.009 0.000 0.795 121 E HN 0.553 nan 8.360 nan 0.000 0.492 122 K N 0.818 121.222 120.400 0.005 0.000 2.219 122 K HA 0.293 4.614 4.320 0.002 0.000 0.258 122 K C -0.061 176.655 176.600 0.195 0.000 1.008 122 K CA -0.268 56.010 56.287 -0.015 0.000 0.928 122 K CB 0.653 33.034 32.500 -0.197 0.000 0.983 122 K HN 0.165 nan 8.250 nan 0.000 0.484 123 T N 1.095 115.947 114.554 0.497 0.000 2.780 123 T HA 0.246 4.597 4.350 0.002 0.000 0.294 123 T C -0.036 174.889 174.700 0.374 0.000 0.949 123 T CA -0.592 61.746 62.100 0.396 0.000 1.074 123 T CB 0.670 69.758 68.868 0.367 0.000 0.910 123 T HN 0.126 nan 8.240 nan 0.000 0.501 124 V N 4.616 124.689 119.914 0.265 0.000 2.370 124 V HA 0.345 4.466 4.120 0.002 0.000 0.279 124 V C -0.906 175.340 176.094 0.253 0.000 1.029 124 V CA -0.824 61.616 62.300 0.234 0.000 0.870 124 V CB 0.655 32.558 31.823 0.132 0.000 0.984 124 V HN 0.804 nan 8.190 nan 0.000 0.451 125 Y N 5.954 126.334 120.300 0.133 0.000 2.338 125 Y HA 0.579 5.130 4.550 0.002 0.000 0.328 125 Y C -0.369 175.520 175.900 -0.019 0.000 0.965 125 Y CA -1.203 56.950 58.100 0.089 0.000 1.208 125 Y CB 1.154 39.709 38.460 0.157 0.000 1.132 125 Y HN 0.453 nan 8.280 nan 0.000 0.469 126 I N 5.820 126.356 120.570 -0.056 0.000 2.325 126 I HA 0.302 4.473 4.170 0.002 0.000 0.291 126 I C 0.425 176.557 176.117 0.025 0.000 1.019 126 I CA -0.566 60.725 61.300 -0.014 0.000 1.302 126 I CB 0.734 38.697 38.000 -0.062 0.000 1.401 126 I HN 0.801 nan 8.210 nan 0.000 0.485 127 A N 5.790 128.682 122.820 0.121 0.000 2.922 127 A HA 0.258 4.579 4.320 0.002 0.000 0.298 127 A C 0.405 178.093 177.584 0.174 0.000 1.588 127 A CA -0.278 51.870 52.037 0.186 0.000 1.288 127 A CB -0.564 18.458 19.000 0.037 0.000 1.130 127 A HN 0.617 nan 8.150 nan 0.000 0.557 128 E N 2.530 122.845 120.200 0.192 0.000 1.986 128 E HA 0.080 4.431 4.350 0.002 0.000 0.264 128 E C 1.000 177.828 176.600 0.379 0.000 1.023 128 E CA -0.466 56.058 56.400 0.207 0.000 0.834 128 E CB 0.084 29.841 29.700 0.095 0.000 1.111 128 E HN 0.653 nan 8.360 nan 0.000 0.417 129 N N 4.168 123.106 118.700 0.396 0.000 2.309 129 N HA -0.168 4.573 4.740 0.002 0.000 0.182 129 N C 1.001 176.804 175.510 0.488 0.000 1.018 129 N CA 0.563 53.809 53.050 0.327 0.000 0.876 129 N CB -0.335 38.084 38.487 -0.112 0.000 0.972 129 N HN 0.322 nan 8.380 nan 0.000 0.434 130 F N 1.530 121.664 119.950 0.307 0.000 2.307 130 F HA 0.035 4.563 4.527 0.002 0.000 0.301 130 F C 2.374 178.392 175.800 0.363 0.000 1.076 130 F CA 0.470 58.703 58.000 0.388 0.000 1.383 130 F CB -0.419 38.807 39.000 0.378 0.000 1.055 130 F HN 0.023 nan 8.300 nan 0.000 0.526 131 R N -0.942 119.803 120.500 0.408 0.000 2.339 131 R HA -0.045 4.296 4.340 0.002 0.000 0.199 131 R C 0.701 177.131 176.300 0.217 0.000 1.018 131 R CA 0.642 56.858 56.100 0.192 0.000 1.036 131 R CB -0.239 30.070 30.300 0.016 0.000 0.899 131 R HN 0.388 nan 8.270 nan 0.000 0.473 132 H N -1.490 117.831 119.070 0.418 0.000 2.916 132 H HA 0.168 4.725 4.556 0.002 0.000 0.262 132 H C -0.506 174.970 175.328 0.247 0.000 1.178 132 H CA -0.178 56.075 56.048 0.341 0.000 1.090 132 H CB 0.928 30.800 29.762 0.184 0.000 1.657 132 H HN -0.123 nan 8.280 nan 0.000 0.601 133 V N 5.025 125.145 119.914 0.343 0.000 2.408 133 V HA 0.048 4.169 4.120 0.002 0.000 0.267 133 V C -1.069 175.077 176.094 0.087 0.000 1.047 133 V CA -1.036 61.295 62.300 0.051 0.000 0.937 133 V CB 1.884 33.523 31.823 -0.306 0.000 0.999 133 V HN 0.170 nan 8.190 nan 0.000 0.472 134 P HA -0.160 nan 4.420 nan 0.000 0.218 134 P C 1.480 178.784 177.300 0.006 0.000 1.149 134 P CA 1.589 64.736 63.100 0.078 0.000 0.817 134 P CB 0.331 32.031 31.700 -0.001 0.000 0.785 135 A N -0.369 122.330 122.820 -0.202 0.000 1.948 135 A HA -0.205 4.116 4.320 0.002 0.000 0.220 135 A C 2.007 179.484 177.584 -0.178 0.000 1.177 135 A CA 1.637 53.513 52.037 -0.268 0.000 0.636 135 A CB -1.677 17.061 19.000 -0.437 0.000 0.815 135 A HN 0.057 nan 8.150 nan 0.000 0.449 136 F N -2.144 117.775 119.950 -0.052 0.000 2.163 136 F HA -0.044 4.484 4.527 0.002 0.000 0.297 136 F C 2.061 177.744 175.800 -0.195 0.000 1.094 136 F CA -0.020 57.889 58.000 -0.151 0.000 1.290 136 F CB -1.314 37.600 39.000 -0.143 0.000 1.017 136 F HN 0.338 nan 8.300 nan 0.000 0.483 137 W N 0.647 121.995 121.300 0.079 0.000 2.338 137 W HA -0.219 4.442 4.660 0.001 0.000 0.304 137 W C 2.812 179.317 176.519 -0.023 0.000 1.212 137 W CA 2.232 59.588 57.345 0.018 0.000 1.264 137 W CB -0.942 28.520 29.460 0.003 0.000 1.142 137 W HN -0.241 nan 8.180 nan 0.000 0.512 138 K N 0.413 120.905 120.400 0.154 0.000 2.097 138 K HA -0.081 4.240 4.320 0.002 0.000 0.206 138 K C 1.971 178.558 176.600 -0.022 0.000 1.049 138 K CA 1.319 57.634 56.287 0.047 0.000 0.933 138 K CB -0.907 31.589 32.500 -0.007 0.000 0.717 138 K HN 0.189 nan 8.250 nan 0.000 0.442 139 A N 0.941 123.722 122.820 -0.064 0.000 1.902 139 A HA -0.163 4.158 4.320 0.002 0.000 0.217 139 A C 2.279 179.788 177.584 -0.125 0.000 1.181 139 A CA 2.124 54.082 52.037 -0.132 0.000 0.623 139 A CB -0.627 18.250 19.000 -0.205 0.000 0.818 139 A HN 0.559 nan 8.150 nan 0.000 0.443 140 K N -0.124 120.207 120.400 -0.115 0.000 2.032 140 K HA -0.233 4.088 4.320 0.002 0.000 0.209 140 K C 1.921 178.480 176.600 -0.067 0.000 1.048 140 K CA 1.959 58.164 56.287 -0.137 0.000 0.927 140 K CB -0.228 32.144 32.500 -0.214 0.000 0.712 140 K HN 0.636 nan 8.250 nan 0.000 0.441 141 E N 0.779 120.978 120.200 -0.001 0.000 2.051 141 E HA -0.187 4.164 4.350 0.002 0.000 0.192 141 E C 2.182 178.769 176.600 -0.021 0.000 0.991 141 E CA 1.437 57.846 56.400 0.016 0.000 0.799 141 E CB -0.136 29.595 29.700 0.053 0.000 0.748 141 E HN 0.259 nan 8.360 nan 0.000 0.449 142 L N 0.508 121.707 121.223 -0.039 0.000 2.013 142 L HA -0.239 4.102 4.340 0.002 0.000 0.212 142 L C 2.481 179.313 176.870 -0.064 0.000 1.073 142 L CA 1.022 55.830 54.840 -0.054 0.000 0.753 142 L CB -0.544 41.472 42.059 -0.071 0.000 0.890 142 L HN 0.100 nan 8.230 nan 0.000 0.432 143 V N -0.381 119.481 119.914 -0.087 0.000 2.307 143 V HA -0.248 3.873 4.120 0.002 0.000 0.245 143 V C 2.253 178.300 176.094 -0.078 0.000 1.045 143 V CA 1.738 63.978 62.300 -0.099 0.000 1.024 143 V CB -0.464 31.273 31.823 -0.142 0.000 0.651 143 V HN 0.448 nan 8.190 nan 0.000 0.449 144 E N 0.494 120.653 120.200 -0.069 0.000 2.338 144 E HA -0.127 4.224 4.350 0.002 0.000 0.197 144 E C 2.071 178.652 176.600 -0.032 0.000 1.007 144 E CA 1.266 57.636 56.400 -0.050 0.000 0.849 144 E CB -0.087 29.589 29.700 -0.040 0.000 0.774 144 E HN 0.727 nan 8.360 nan 0.000 0.506 145 S N -1.175 114.508 115.700 -0.029 0.000 2.556 145 S HA 0.223 4.694 4.470 0.002 0.000 0.216 145 S C 1.394 175.980 174.600 -0.023 0.000 0.970 145 S CA 0.253 58.441 58.200 -0.020 0.000 0.912 145 S CB 0.778 63.969 63.200 -0.015 0.000 0.790 145 S HN 0.279 nan 8.310 nan 0.000 0.504 146 G N 0.568 109.350 108.800 -0.031 0.000 2.132 146 G HA2 -0.163 3.798 3.960 0.002 0.000 0.234 146 G HA3 -0.163 3.798 3.960 0.002 0.000 0.234 146 G C 0.871 175.754 174.900 -0.029 0.000 0.989 146 G CA -0.015 45.068 45.100 -0.028 0.000 0.676 146 G HN 1.135 nan 8.290 nan 0.000 0.522 147 A N 0.023 122.822 122.820 -0.035 0.000 2.015 147 A HA 0.324 4.645 4.320 0.002 0.000 0.219 147 A C 2.116 179.679 177.584 -0.035 0.000 1.163 147 A CA 1.829 53.845 52.037 -0.035 0.000 0.646 147 A CB -0.355 18.621 19.000 -0.041 0.000 0.806 147 A HN 1.530 nan 8.150 nan 0.000 0.448 148 I N -5.281 115.265 120.570 -0.040 0.000 4.009 148 I HA 0.548 4.719 4.170 0.002 0.000 0.331 148 I C 0.953 177.055 176.117 -0.025 0.000 1.462 148 I CA 0.083 61.362 61.300 -0.034 0.000 1.117 148 I CB -0.168 37.806 38.000 -0.043 0.000 1.091 148 I HN 0.366 nan 8.210 nan 0.000 0.410 149 G N 2.053 110.838 108.800 -0.024 0.000 2.512 149 G HA2 -0.231 3.730 3.960 0.002 0.000 0.254 149 G HA3 -0.231 3.730 3.960 0.002 0.000 0.254 149 G C -0.800 174.087 174.900 -0.022 0.000 1.199 149 G CA 0.098 45.187 45.100 -0.018 0.000 0.941 149 G HN 0.426 nan 8.290 nan 0.000 0.569 150 D N 3.077 123.469 120.400 -0.013 0.000 2.317 150 D HA 0.456 5.097 4.640 0.002 0.000 0.252 150 D C -2.179 174.111 176.300 -0.016 0.000 1.174 150 D CA -0.630 53.361 54.000 -0.014 0.000 0.866 150 D CB 1.119 41.918 40.800 -0.001 0.000 1.127 150 D HN 0.087 nan 8.370 nan 0.000 0.467 151 P HA -0.032 nan 4.420 nan 0.000 0.264 151 P C 0.573 177.872 177.300 -0.001 0.000 1.193 151 P CA -0.073 63.001 63.100 -0.044 0.000 0.763 151 P CB 1.070 32.705 31.700 -0.109 0.000 0.810 152 V N 2.885 122.823 119.914 0.040 0.000 2.854 152 V HA 0.262 4.383 4.120 0.002 0.000 0.236 152 V C 0.462 176.664 176.094 0.180 0.000 1.157 152 V CA 1.018 63.374 62.300 0.095 0.000 1.187 152 V CB -0.340 31.542 31.823 0.097 0.000 0.949 152 V HN 0.463 nan 8.190 nan 0.000 0.488 156 W N 2.929 124.202 121.300 -0.044 0.000 2.554 156 W HA 0.466 5.126 4.660 0.001 0.000 0.324 156 W C -1.258 175.188 176.519 -0.122 0.000 1.018 156 W CA -0.505 56.749 57.345 -0.152 0.000 1.243 156 W CB 1.496 30.658 29.460 -0.496 0.000 1.345 156 W HN 0.599 nan 8.180 nan 0.000 0.441 157 Q N 6.247 126.177 119.800 0.217 0.000 2.333 157 Q HA 0.566 4.907 4.340 0.002 0.000 0.268 157 Q C -0.698 175.203 176.000 -0.165 0.000 1.007 157 Q CA -0.742 55.015 55.803 -0.076 0.000 0.810 157 Q CB 2.728 31.552 28.738 0.143 0.000 1.264 157 Q HN 0.405 nan 8.270 nan 0.000 0.452 158 I N 1.463 121.671 120.570 -0.604 0.000 2.466 158 I HA 0.376 4.548 4.170 0.002 0.000 0.289 158 I C -1.247 174.469 176.117 -0.669 0.000 1.026 158 I CA -0.669 60.320 61.300 -0.518 0.000 1.078 158 I CB 1.356 38.910 38.000 -0.742 0.000 1.249 158 I HN 0.531 nan 8.210 nan 0.000 0.429 159 W N 5.366 126.576 121.300 -0.150 0.000 2.485 159 W HA 0.422 5.083 4.660 0.002 0.000 0.297 159 W C 0.593 177.046 176.519 -0.109 0.000 0.999 159 W CA -0.575 56.698 57.345 -0.120 0.000 1.512 159 W CB 1.111 30.544 29.460 -0.045 0.000 1.322 159 W HN 0.203 nan 8.180 nan 0.000 0.419 160 V N 2.768 122.665 119.914 -0.028 0.000 2.548 160 V HA 0.033 4.154 4.120 0.002 0.000 0.249 160 V C 1.697 177.818 176.094 0.044 0.000 1.055 160 V CA 1.303 63.588 62.300 -0.025 0.000 1.065 160 V CB -1.324 30.424 31.823 -0.126 0.000 0.681 160 V HN 0.839 nan 8.190 nan 0.000 0.462 164 E N -0.440 119.777 120.200 0.028 0.000 2.338 164 E HA -0.109 4.242 4.350 0.002 0.000 0.197 164 E C 0.344 177.061 176.600 0.194 0.000 1.007 164 E CA 0.853 57.309 56.400 0.093 0.000 0.849 164 E CB -0.401 29.360 29.700 0.101 0.000 0.774 164 E HN 0.308 nan 8.360 nan 0.000 0.506 165 N N 1.211 119.974 118.700 0.105 0.000 2.336 165 N HA -0.026 4.715 4.740 0.002 0.000 0.189 165 N C -0.160 175.399 175.510 0.082 0.000 1.113 165 N CA 0.072 53.180 53.050 0.096 0.000 0.858 165 N CB -0.022 38.493 38.487 0.048 0.000 0.970 165 N HN 0.185 nan 8.380 nan 0.000 0.471 166 N N 2.136 120.876 118.700 0.066 0.000 2.458 166 N HA -0.001 4.740 4.740 0.002 0.000 0.270 166 N C 1.170 176.711 175.510 0.052 0.000 1.102 166 N CA -0.003 53.071 53.050 0.040 0.000 0.967 166 N CB 1.255 39.764 38.487 0.037 0.000 1.078 166 N HN 0.182 nan 8.380 nan 0.000 0.471 167 K N 3.393 123.774 120.400 -0.033 0.000 2.148 167 K HA -0.147 4.174 4.320 0.002 0.000 0.204 167 K C 0.841 177.404 176.600 -0.061 0.000 1.050 167 K CA 1.300 57.551 56.287 -0.060 0.000 0.942 167 K CB -0.278 32.096 32.500 -0.210 0.000 0.724 167 K HN 0.457 nan 8.250 nan 0.000 0.446 168 Y N 1.603 121.941 120.300 0.063 0.000 2.352 168 Y HA -0.084 4.468 4.550 0.002 0.000 0.292 168 Y C 2.364 178.271 175.900 0.012 0.000 1.136 168 Y CA 0.323 58.449 58.100 0.044 0.000 1.227 168 Y CB -0.381 38.151 38.460 0.120 0.000 0.991 168 Y HN -0.165 nan 8.280 nan 0.000 0.545 169 V N -0.351 119.633 119.914 0.117 0.000 2.594 169 V HA -0.280 3.841 4.120 0.002 0.000 0.253 169 V C 1.741 177.691 176.094 -0.240 0.000 1.069 169 V CA 1.876 64.137 62.300 -0.064 0.000 1.082 169 V CB -0.547 31.110 31.823 -0.276 0.000 0.680 169 V HN 0.536 nan 8.190 nan 0.000 0.469 170 H N -0.351 118.738 119.070 0.032 0.000 2.551 170 H HA 0.137 4.694 4.556 0.002 0.000 0.271 170 H C 1.185 176.501 175.328 -0.021 0.000 0.984 170 H CA 0.626 56.675 56.048 0.003 0.000 1.164 170 H CB -0.065 29.699 29.762 0.003 0.000 1.437 170 H HN 0.549 nan 8.280 nan 0.000 0.550 171 T N 0.461 115.017 114.554 0.003 0.000 2.884 171 T HA 0.003 4.354 4.350 0.002 0.000 0.298 171 T C 1.221 175.835 174.700 -0.142 0.000 0.998 171 T CA -0.505 61.555 62.100 -0.068 0.000 1.124 171 T CB 1.471 70.223 68.868 -0.193 0.000 0.931 171 T HN 0.167 nan 8.240 nan 0.000 0.531 172 D N 2.633 123.034 120.400 0.000 0.000 2.123 172 D HA -0.220 4.421 4.640 0.002 0.000 0.196 172 D C 1.814 178.133 176.300 0.032 0.000 0.992 172 D CA 1.467 55.491 54.000 0.040 0.000 0.833 172 D CB -0.639 40.224 40.800 0.104 0.000 0.954 172 D HN 0.877 nan 8.370 nan 0.000 0.455 173 W N 1.132 122.425 121.300 -0.012 0.000 2.800 173 W HA 0.191 4.852 4.660 0.002 0.000 0.249 173 W C 1.395 177.910 176.519 -0.007 0.000 1.294 173 W CA -0.122 57.209 57.345 -0.023 0.000 1.402 173 W CB -0.560 28.868 29.460 -0.053 0.000 1.126 173 W HN -0.029 nan 8.180 nan 0.000 0.652 174 R N 0.962 121.041 120.500 -0.701 0.000 2.173 174 R HA 0.047 4.388 4.340 0.002 0.000 0.208 174 R C 2.198 178.298 176.300 -0.334 0.000 1.035 174 R CA 0.650 56.353 56.100 -0.662 0.000 1.004 174 R CB -0.043 29.684 30.300 -0.956 0.000 0.917 174 R HN 0.101 nan 8.270 nan 0.000 0.462 175 K N 0.662 120.943 120.400 -0.198 0.000 2.103 175 K HA -0.026 4.295 4.320 0.002 0.000 0.204 175 K C 0.460 177.018 176.600 -0.070 0.000 1.052 175 K CA 0.992 57.227 56.287 -0.087 0.000 0.945 175 K CB 0.234 32.711 32.500 -0.040 0.000 0.722 175 K HN -0.066 nan 8.250 nan 0.000 0.443 176 K N 1.767 122.130 120.400 -0.062 0.000 2.606 176 K HA 0.227 4.549 4.320 0.002 0.000 0.196 176 K C -2.699 173.872 176.600 -0.049 0.000 1.048 176 K CA -1.480 54.781 56.287 -0.043 0.000 1.017 176 K CB 1.551 34.046 32.500 -0.008 0.000 1.413 176 K HN 0.016 nan 8.250 nan 0.000 0.568 177 P HA 0.120 nan 4.420 nan 0.000 0.275 177 P C -0.220 177.005 177.300 -0.125 0.000 1.227 177 P CA -0.230 62.743 63.100 -0.211 0.000 0.781 177 P CB 1.269 32.610 31.700 -0.599 0.000 0.906 178 K N 0.396 120.815 120.400 0.031 0.000 2.354 178 K HA 0.045 4.366 4.320 0.002 0.000 0.194 178 K C 1.053 177.670 176.600 0.028 0.000 1.045 178 K CA 0.018 56.321 56.287 0.026 0.000 1.026 178 K CB -0.039 32.495 32.500 0.057 0.000 0.866 178 K HN 0.679 nan 8.250 nan 0.000 0.530 179 H N 0.023 119.075 119.070 -0.029 0.000 2.652 179 H HA 0.121 4.678 4.556 0.002 0.000 0.349 179 H C 0.056 175.344 175.328 -0.068 0.000 1.099 179 H CA -0.624 55.394 56.048 -0.051 0.000 1.417 179 H CB 0.657 30.393 29.762 -0.043 0.000 1.457 179 H HN -0.273 nan 8.280 nan 0.000 0.568 180 V N 3.235 123.143 119.914 -0.010 0.000 2.557 180 V HA 0.182 4.303 4.120 0.002 0.000 0.301 180 V C 1.424 177.462 176.094 -0.093 0.000 1.026 180 V CA 1.631 63.894 62.300 -0.062 0.000 1.137 180 V CB -0.326 31.474 31.823 -0.038 0.000 0.917 180 V HN 1.243 nan 8.190 nan 0.000 0.484 181 G N 4.035 112.762 108.800 -0.122 0.000 2.168 181 G HA2 -0.115 3.846 3.960 0.002 0.000 0.263 181 G HA3 -0.115 3.846 3.960 0.002 0.000 0.263 181 G C 1.595 176.395 174.900 -0.168 0.000 0.977 181 G CA 0.905 45.938 45.100 -0.111 0.000 0.659 181 G HN 2.447 nan 8.290 nan 0.000 0.533 182 G N -0.311 108.280 108.800 -0.348 0.000 2.629 182 G HA2 -0.293 3.668 3.960 0.002 0.000 0.313 182 G HA3 -0.293 3.668 3.960 0.002 0.000 0.313 182 G C 0.921 175.614 174.900 -0.346 0.000 1.217 182 G CA 1.024 45.809 45.100 -0.526 0.000 0.994 182 G HN 0.993 nan 8.290 nan 0.000 0.549 183 F N 1.391 121.141 119.950 -0.333 0.000 2.365 183 F HA 0.151 4.680 4.527 0.002 0.000 0.300 183 F C 2.825 178.258 175.800 -0.611 0.000 1.090 183 F CA 1.423 59.078 58.000 -0.575 0.000 1.408 183 F CB -0.252 38.147 39.000 -1.002 0.000 1.060 183 F HN 0.233 nan 8.300 nan 0.000 0.534 184 L N -0.668 120.461 121.223 -0.157 0.000 2.083 184 L HA -0.239 4.102 4.340 0.002 0.000 0.209 184 L C 2.604 179.493 176.870 0.031 0.000 1.083 184 L CA 1.690 56.540 54.840 0.017 0.000 0.752 184 L CB -1.018 41.058 42.059 0.029 0.000 0.899 184 L HN 0.232 nan 8.230 nan 0.000 0.433 185 S N -1.235 114.462 115.700 -0.005 0.000 2.377 185 S HA -0.179 4.292 4.470 0.002 0.000 0.223 185 S C 1.691 176.251 174.600 -0.067 0.000 1.030 185 S CA 0.859 59.054 58.200 -0.008 0.000 0.970 185 S CB -0.307 62.913 63.200 0.035 0.000 0.830 185 S HN 0.391 nan 8.310 nan 0.000 0.473 186 D N 2.385 122.752 120.400 -0.056 0.000 2.106 186 D HA -0.064 4.577 4.640 0.002 0.000 0.191 186 D C 1.978 178.199 176.300 -0.132 0.000 0.997 186 D CA 1.994 55.905 54.000 -0.149 0.000 0.834 186 D CB -1.014 39.640 40.800 -0.243 0.000 0.956 186 D HN 0.494 nan 8.370 nan 0.000 0.448 187 G N -1.175 107.623 108.800 -0.004 0.000 2.662 187 G HA2 0.105 4.066 3.960 0.002 0.000 0.212 187 G HA3 0.105 4.066 3.960 0.002 0.000 0.212 187 G C 1.556 176.281 174.900 -0.291 0.000 1.141 187 G CA 0.542 45.678 45.100 0.061 0.000 0.797 187 G HN 0.423 nan 8.290 nan 0.000 0.531 188 G N 1.341 110.085 108.800 -0.093 0.000 2.408 188 G HA2 -0.152 3.810 3.960 0.002 0.000 0.217 188 G HA3 -0.152 3.810 3.960 0.002 0.000 0.217 188 G C 1.993 176.696 174.900 -0.329 0.000 1.150 188 G CA 1.899 46.943 45.100 -0.093 0.000 0.776 188 G HN 0.673 nan 8.290 nan 0.000 0.542 189 V N -1.334 118.373 119.914 -0.345 0.000 2.380 189 V HA -0.299 3.822 4.120 0.002 0.000 0.251 189 V C 2.419 178.210 176.094 -0.506 0.000 1.063 189 V CA 2.401 64.472 62.300 -0.381 0.000 1.055 189 V CB -1.130 30.488 31.823 -0.341 0.000 0.657 189 V HN 0.407 nan 8.190 nan 0.000 0.455 190 H N 1.050 119.735 119.070 -0.643 0.000 2.289 190 H HA -0.160 4.398 4.556 0.002 0.000 0.296 190 H C 2.374 177.280 175.328 -0.703 0.000 1.091 190 H CA 2.668 58.127 56.048 -0.982 0.000 1.274 190 H CB -0.752 27.881 29.762 -1.881 0.000 1.364 190 H HN 0.722 nan 8.280 nan 0.000 0.490 191 H N 0.089 118.904 119.070 -0.425 0.000 2.353 191 H HA 0.006 4.563 4.556 0.002 0.000 0.300 191 H C 2.411 177.468 175.328 -0.452 0.000 1.090 191 H CA 0.811 56.576 56.048 -0.472 0.000 1.327 191 H CB 0.054 29.261 29.762 -0.926 0.000 1.383 191 H HN 0.356 nan 8.280 nan 0.000 0.508 192 A N 1.424 123.945 122.820 -0.498 0.000 1.902 192 A HA -0.111 4.210 4.320 0.002 0.000 0.217 192 A C 2.572 179.943 177.584 -0.355 0.000 1.181 192 A CA 1.325 52.981 52.037 -0.633 0.000 0.623 192 A CB -1.007 17.665 19.000 -0.546 0.000 0.818 192 A HN 0.478 nan 8.150 nan 0.000 0.443 193 A N 0.189 122.873 122.820 -0.226 0.000 1.883 193 A HA 0.267 4.588 4.320 0.002 0.000 0.217 193 A C 1.825 179.342 177.584 -0.113 0.000 1.186 193 A CA 1.586 53.552 52.037 -0.119 0.000 0.624 193 A CB -1.247 17.741 19.000 -0.019 0.000 0.822 193 A HN 1.169 nan 8.150 nan 0.000 0.444 197 L N 1.771 122.873 121.223 -0.202 0.000 2.056 197 L HA 0.082 4.423 4.340 0.002 0.000 0.207 197 L C 1.782 178.453 176.870 -0.332 0.000 1.078 197 L CA 1.881 56.530 54.840 -0.318 0.000 0.749 197 L CB -0.105 41.699 42.059 -0.425 0.000 0.901 197 L HN 0.220 nan 8.230 nan 0.000 0.433 198 I N -1.543 118.857 120.570 -0.282 0.000 2.480 198 I HA -0.171 4.000 4.170 0.002 0.000 0.251 198 I C 1.664 177.600 176.117 -0.301 0.000 1.124 198 I CA 0.995 62.128 61.300 -0.277 0.000 1.444 198 I CB 0.062 37.915 38.000 -0.246 0.000 1.098 198 I HN 0.169 nan 8.210 nan 0.000 0.428 199 L N -0.638 120.364 121.223 -0.368 0.000 2.966 199 L HA 0.443 4.784 4.340 0.002 0.000 0.262 199 L C 0.876 177.500 176.870 -0.409 0.000 1.165 199 L CA -0.000 54.483 54.840 -0.595 0.000 0.978 199 L CB 0.543 41.795 42.059 -1.345 0.000 1.337 199 L HN 0.366 nan 8.230 nan 0.000 0.563 200 G N 0.602 109.310 108.800 -0.153 0.000 2.587 200 G HA2 -0.162 3.799 3.960 0.002 0.000 0.212 200 G HA3 -0.162 3.799 3.960 0.002 0.000 0.212 200 G C -0.659 174.356 174.900 0.191 0.000 1.327 200 G CA -0.860 44.241 45.100 0.002 0.000 0.898 200 G HN 0.032 nan 8.290 nan 0.000 0.551 201 E N -0.363 119.931 120.200 0.156 0.000 2.383 201 E HA 0.442 4.793 4.350 0.002 0.000 0.264 201 E C 0.435 177.137 176.600 0.170 0.000 1.050 201 E CA -0.096 56.383 56.400 0.131 0.000 0.896 201 E CB 1.044 30.792 29.700 0.080 0.000 0.982 201 E HN 0.487 nan 8.360 nan 0.000 0.424 202 I N 1.735 122.313 120.570 0.014 0.000 2.353 202 I HA 0.030 4.201 4.170 0.002 0.000 0.293 202 I C 1.727 177.834 176.117 -0.017 0.000 0.992 202 I CA 0.004 61.228 61.300 -0.127 0.000 1.268 202 I CB 1.196 39.029 38.000 -0.278 0.000 1.387 202 I HN 0.591 nan 8.210 nan 0.000 0.478 203 E N 7.330 127.518 120.200 -0.020 0.000 2.057 203 E HA -0.013 4.338 4.350 0.002 0.000 0.190 203 E C -0.548 176.166 176.600 0.190 0.000 0.969 203 E CA 0.634 57.117 56.400 0.137 0.000 0.812 203 E CB 0.435 30.275 29.700 0.233 0.000 0.777 203 E HN 0.629 nan 8.360 nan 0.000 0.455 204 W N 0.599 121.873 121.300 -0.043 0.000 3.167 204 W HA 0.513 5.174 4.660 0.002 0.000 0.324 204 W C -1.328 175.125 176.519 -0.111 0.000 1.230 204 W CA -1.193 56.015 57.345 -0.228 0.000 1.184 204 W CB 0.362 29.440 29.460 -0.637 0.000 1.414 204 W HN -0.091 nan 8.180 nan 0.000 0.551 205 I N 0.002 120.683 120.570 0.184 0.000 3.042 205 I HA 0.833 5.004 4.170 0.002 0.000 0.310 205 I C -0.894 175.393 176.117 0.284 0.000 1.117 205 I CA -1.173 60.203 61.300 0.128 0.000 1.003 205 I CB 2.064 39.954 38.000 -0.183 0.000 1.228 205 I HN 0.388 nan 8.210 nan 0.000 0.443 206 S N 2.450 118.302 115.700 0.254 0.000 2.677 206 S HA 0.941 5.412 4.470 0.002 0.000 0.283 206 S C -1.081 173.579 174.600 0.100 0.000 1.159 206 S CA 0.177 58.479 58.200 0.170 0.000 1.001 206 S CB 0.866 64.212 63.200 0.243 0.000 1.032 206 S HN 1.494 nan 8.310 nan 0.000 0.487 207 A N 2.955 125.794 122.820 0.031 0.000 2.587 207 A HA 0.852 5.173 4.320 0.002 0.000 0.293 207 A C -1.323 176.265 177.584 0.007 0.000 1.087 207 A CA -0.666 51.375 52.037 0.006 0.000 0.692 207 A CB 1.777 20.738 19.000 -0.064 0.000 1.291 207 A HN 1.448 nan 8.150 nan 0.000 0.407 208 V N 0.913 120.838 119.914 0.018 0.000 2.483 208 V HA 0.778 4.899 4.120 0.002 0.000 0.297 208 V C -0.122 176.011 176.094 0.064 0.000 1.027 208 V CA 0.167 62.497 62.300 0.049 0.000 0.855 208 V CB 1.133 33.008 31.823 0.086 0.000 0.995 208 V HN 1.900 nan 8.190 nan 0.000 0.424 209 A N 7.188 130.042 122.820 0.056 0.000 2.318 209 A HA 0.873 5.194 4.320 0.002 0.000 0.324 209 A C -0.415 177.240 177.584 0.119 0.000 1.170 209 A CA -0.714 51.366 52.037 0.071 0.000 0.810 209 A CB 1.064 20.071 19.000 0.012 0.000 1.198 209 A HN 0.831 nan 8.150 nan 0.000 0.484 210 K N 1.063 121.585 120.400 0.203 0.000 2.395 210 K HA 0.404 4.726 4.320 0.002 0.000 0.247 210 K C -1.684 174.985 176.600 0.116 0.000 0.973 210 K CA -0.846 55.523 56.287 0.138 0.000 0.828 210 K CB 2.306 34.866 32.500 0.099 0.000 1.272 210 K HN 0.676 nan 8.250 nan 0.000 0.439 211 D N 2.849 123.283 120.400 0.056 0.000 2.473 211 D HA 0.217 4.858 4.640 0.002 0.000 0.226 211 D C 0.162 176.477 176.300 0.026 0.000 1.089 211 D CA -0.272 53.753 54.000 0.043 0.000 0.883 211 D CB 0.518 41.329 40.800 0.019 0.000 1.029 211 D HN 0.438 nan 8.370 nan 0.000 0.517 212 L N 1.649 122.894 121.223 0.036 0.000 2.515 212 L HA 0.196 4.537 4.340 0.002 0.000 0.223 212 L C 1.006 177.881 176.870 0.009 0.000 1.079 212 L CA 0.009 54.853 54.840 0.006 0.000 0.857 212 L CB 0.383 42.438 42.059 -0.006 0.000 1.050 212 L HN 0.203 nan 8.230 nan 0.000 0.476 213 S N 0.306 116.017 115.700 0.018 0.000 2.478 213 S HA 0.397 4.868 4.470 0.002 0.000 0.312 213 S C -1.908 172.694 174.600 0.004 0.000 1.094 213 S CA -1.467 56.737 58.200 0.007 0.000 1.081 213 S CB 1.379 64.579 63.200 -0.001 0.000 1.007 213 S HN -0.116 nan 8.310 nan 0.000 0.475 214 P HA 0.035 nan 4.420 nan 0.000 0.237 214 P C 1.116 178.416 177.300 -0.000 0.000 1.178 214 P CA 0.146 63.246 63.100 0.001 0.000 0.766 214 P CB 0.127 31.827 31.700 0.001 0.000 0.876 215 L N -0.931 120.287 121.223 -0.008 0.000 2.270 215 L HA 0.168 4.509 4.340 0.002 0.000 0.210 215 L C 0.773 177.629 176.870 -0.022 0.000 1.104 215 L CA 1.039 55.865 54.840 -0.022 0.000 0.804 215 L CB -0.471 41.566 42.059 -0.037 0.000 0.937 215 L HN -0.201 nan 8.230 nan 0.000 0.450 216 L N 0.720 121.940 121.223 -0.004 0.000 2.287 216 L HA 0.488 4.829 4.340 0.002 0.000 0.287 216 L C 0.526 177.465 176.870 0.115 0.000 1.022 216 L CA -0.654 54.228 54.840 0.071 0.000 0.814 216 L CB 0.945 42.962 42.059 -0.070 0.000 1.217 216 L HN 0.083 nan 8.230 nan 0.000 0.420 217 G N 1.924 110.801 108.800 0.128 0.000 2.343 217 G HA2 0.448 4.409 3.960 0.002 0.000 0.254 217 G HA3 0.448 4.409 3.960 0.002 0.000 0.254 217 G C 0.513 175.396 174.900 -0.029 0.000 1.277 217 G CA 0.704 45.806 45.100 0.002 0.000 0.909 217 G HN 1.015 nan 8.290 nan 0.000 0.502 221 F N 1.143 121.119 119.950 0.044 0.000 2.556 221 F HA 0.745 5.273 4.527 0.002 0.000 0.314 221 F C -2.095 173.668 175.800 -0.062 0.000 1.106 221 F CA -1.273 56.708 58.000 -0.030 0.000 0.911 221 F CB 1.970 40.948 39.000 -0.037 0.000 1.190 221 F HN -0.042 nan 8.300 nan 0.000 0.448 222 L N 4.695 125.342 121.223 -0.959 0.000 2.493 222 L HA 0.666 5.007 4.340 0.002 0.000 0.265 222 L C -1.591 174.721 176.870 -0.929 0.000 0.954 222 L CA -0.045 54.404 54.840 -0.653 0.000 0.844 222 L CB 2.124 43.970 42.059 -0.356 0.000 1.302 222 L HN 0.550 nan 8.230 nan 0.000 0.405 223 S N 2.262 117.663 115.700 -0.498 0.000 2.532 223 S HA 0.940 5.411 4.470 0.002 0.000 0.299 223 S C -1.130 173.419 174.600 -0.085 0.000 1.105 223 S CA -0.006 58.013 58.200 -0.303 0.000 1.018 223 S CB 1.159 64.296 63.200 -0.104 0.000 1.021 223 S HN 0.976 nan 8.310 nan 0.000 0.483 224 S N 3.978 119.683 115.700 0.008 0.000 2.546 224 S HA 0.774 5.245 4.470 0.002 0.000 0.274 224 S C -0.776 173.969 174.600 0.242 0.000 1.121 224 S CA -0.941 57.346 58.200 0.144 0.000 0.887 224 S CB 0.919 64.236 63.200 0.195 0.000 1.094 224 S HN 0.819 nan 8.310 nan 0.000 0.474 225 I N -0.221 120.483 120.570 0.223 0.000 2.693 225 I HA 0.983 5.154 4.170 0.002 0.000 0.303 225 I C -0.977 175.197 176.117 0.095 0.000 1.025 225 I CA -1.298 60.066 61.300 0.107 0.000 1.086 225 I CB 1.615 39.680 38.000 0.109 0.000 1.268 225 I HN 0.802 nan 8.210 nan 0.000 0.440 226 F N 0.362 120.092 119.950 -0.367 0.000 2.779 226 F HA 0.705 5.233 4.527 0.002 0.000 0.316 226 F C -1.166 174.055 175.800 -0.965 0.000 1.164 226 F CA -0.983 56.509 58.000 -0.848 0.000 0.924 226 F CB 1.385 40.094 39.000 -0.486 0.000 1.348 226 F HN 0.664 nan 8.300 nan 0.000 0.467 227 E N 0.877 120.413 120.200 -1.106 0.000 2.256 227 E HA 0.515 4.866 4.350 0.002 0.000 0.268 227 E C -1.760 174.620 176.600 -0.366 0.000 0.877 227 E CA -0.741 55.272 56.400 -0.645 0.000 0.757 227 E CB 1.620 30.977 29.700 -0.573 0.000 1.183 227 E HN 0.497 nan 8.360 nan 0.000 0.418 228 F N 1.988 121.896 119.950 -0.070 0.000 2.406 228 F HA 0.118 4.646 4.527 0.002 0.000 0.327 228 F C 1.743 177.549 175.800 0.010 0.000 1.153 228 F CA 0.084 58.084 58.000 -0.000 0.000 1.218 228 F CB 0.649 39.654 39.000 0.009 0.000 1.215 228 F HN 0.650 nan 8.300 nan 0.000 0.570 229 E N 0.427 120.765 120.200 0.231 0.000 2.267 229 E HA -0.244 4.107 4.350 0.002 0.000 0.197 229 E C 1.478 178.166 176.600 0.147 0.000 0.998 229 E CA 1.291 57.791 56.400 0.167 0.000 0.830 229 E CB -0.242 29.540 29.700 0.137 0.000 0.751 229 E HN 0.557 nan 8.360 nan 0.000 0.491 230 N N -0.435 118.356 118.700 0.150 0.000 2.467 230 N HA -0.021 4.720 4.740 0.002 0.000 0.184 230 N C 1.155 176.722 175.510 0.095 0.000 1.106 230 N CA 1.043 54.146 53.050 0.089 0.000 0.892 230 N CB 0.535 39.038 38.487 0.028 0.000 0.969 230 N HN 0.162 nan 8.380 nan 0.000 0.454 231 G N -1.650 107.231 108.800 0.136 0.000 2.195 231 G HA2 -0.245 3.716 3.960 0.002 0.000 0.224 231 G HA3 -0.245 3.716 3.960 0.002 0.000 0.224 231 G C -0.013 174.963 174.900 0.127 0.000 0.990 231 G CA 0.223 45.399 45.100 0.126 0.000 0.639 231 G HN 0.464 nan 8.290 nan 0.000 0.514 232 T N 1.341 115.986 114.554 0.152 0.000 2.901 232 T HA 0.475 4.827 4.350 0.002 0.000 0.301 232 T C 0.577 175.402 174.700 0.209 0.000 1.012 232 T CA 0.069 62.263 62.100 0.157 0.000 1.135 232 T CB 2.320 71.225 68.868 0.060 0.000 0.936 232 T HN 0.480 nan 8.240 nan 0.000 0.539 233 V N 2.533 122.524 119.914 0.128 0.000 2.481 233 V HA 0.682 4.803 4.120 0.002 0.000 0.286 233 V C 0.805 176.808 176.094 -0.151 0.000 1.042 233 V CA -0.635 61.667 62.300 0.003 0.000 0.928 233 V CB 1.508 33.413 31.823 0.138 0.000 0.986 233 V HN 1.048 nan 8.190 nan 0.000 0.462 234 G N 2.714 111.085 108.800 -0.714 0.000 2.448 234 G HA2 0.631 4.592 3.960 0.002 0.000 0.324 234 G HA3 0.631 4.592 3.960 0.002 0.000 0.324 234 G C -1.042 173.231 174.900 -1.044 0.000 1.203 234 G CA -0.646 43.743 45.100 -1.185 0.000 0.954 234 G HN 0.580 nan 8.290 nan 0.000 0.480 235 N N -0.308 118.115 118.700 -0.462 0.000 2.354 235 N HA 0.427 5.168 4.740 0.002 0.000 0.287 235 N C -1.829 173.828 175.510 0.244 0.000 1.016 235 N CA -0.525 52.514 53.050 -0.019 0.000 0.871 235 N CB 2.132 40.705 38.487 0.144 0.000 1.299 235 N HN 0.553 nan 8.380 nan 0.000 0.482 236 Y N 1.039 121.495 120.300 0.260 0.000 2.329 236 Y HA 0.552 5.103 4.550 0.002 0.000 0.328 236 Y C -1.279 174.586 175.900 -0.058 0.000 0.992 236 Y CA -0.415 57.770 58.100 0.142 0.000 1.151 236 Y CB 1.307 39.927 38.460 0.267 0.000 1.150 236 Y HN 0.363 nan 8.280 nan 0.000 0.450 237 T N 8.199 122.384 114.554 -0.616 0.000 2.848 237 T HA 0.628 4.979 4.350 0.002 0.000 0.285 237 T C -1.478 172.553 174.700 -1.115 0.000 0.995 237 T CA -0.526 61.087 62.100 -0.810 0.000 0.970 237 T CB 1.188 69.775 68.868 -0.469 0.000 0.976 237 T HN 0.691 nan 8.240 nan 0.000 0.441 238 I N 1.717 121.542 120.570 -1.243 0.000 2.752 238 I HA 0.655 4.826 4.170 0.002 0.000 0.295 238 I C -1.168 174.375 176.117 -0.956 0.000 1.219 238 I CA -0.422 60.195 61.300 -1.138 0.000 1.030 238 I CB 1.999 39.384 38.000 -1.026 0.000 1.259 238 I HN 0.610 nan 8.210 nan 0.000 0.423 239 S N 4.779 120.014 115.700 -0.775 0.000 2.552 239 S HA 0.433 4.904 4.470 0.002 0.000 0.314 239 S C -0.040 174.431 174.600 -0.215 0.000 1.099 239 S CA -0.373 57.695 58.200 -0.219 0.000 1.070 239 S CB 0.794 64.064 63.200 0.117 0.000 0.998 239 S HN 0.605 nan 8.310 nan 0.000 0.474 240 Y N 2.890 123.133 120.300 -0.096 0.000 2.516 240 Y HA 0.011 4.562 4.550 0.002 0.000 0.291 240 Y C 2.573 178.405 175.900 -0.113 0.000 1.131 240 Y CA 1.093 59.106 58.100 -0.145 0.000 1.281 240 Y CB 0.238 38.533 38.460 -0.274 0.000 1.013 240 Y HN 0.789 nan 8.280 nan 0.000 0.554 241 S N -1.528 114.229 115.700 0.094 0.000 2.514 241 S HA 0.225 4.696 4.470 0.002 0.000 0.223 241 S C 0.301 174.962 174.600 0.101 0.000 1.046 241 S CA -0.251 57.985 58.200 0.060 0.000 0.914 241 S CB -0.304 62.921 63.200 0.042 0.000 0.807 241 S HN 0.121 nan 8.310 nan 0.000 0.497 242 L N 1.598 122.941 121.223 0.199 0.000 2.375 242 L HA 0.543 4.884 4.340 0.002 0.000 0.268 242 L C 0.070 177.100 176.870 0.267 0.000 1.058 242 L CA -0.838 54.143 54.840 0.234 0.000 0.803 242 L CB 1.094 43.356 42.059 0.338 0.000 1.212 242 L HN 0.015 nan 8.230 nan 0.000 0.451 243 K N 0.335 120.792 120.400 0.095 0.000 2.110 243 K HA 0.764 5.085 4.320 0.002 0.000 0.263 243 K C -0.123 176.379 176.600 -0.164 0.000 0.975 243 K CA -0.317 55.988 56.287 0.031 0.000 0.895 243 K CB 1.800 34.289 32.500 -0.018 0.000 1.060 243 K HN 0.818 nan 8.250 nan 0.000 0.448 244 G N 1.093 109.836 108.800 -0.096 0.000 2.315 244 G HA2 0.048 4.009 3.960 0.002 0.000 0.294 244 G HA3 0.048 4.009 3.960 0.002 0.000 0.294 244 G C -1.798 173.106 174.900 0.006 0.000 1.300 244 G CA -1.085 43.844 45.100 -0.285 0.000 0.843 244 G HN 0.623 nan 8.290 nan 0.000 0.527 245 N N 0.836 119.552 118.700 0.027 0.000 2.422 245 N HA 0.397 5.138 4.740 0.002 0.000 0.266 245 N C -0.225 175.466 175.510 0.302 0.000 1.007 245 N CA -0.526 52.618 53.050 0.157 0.000 0.941 245 N CB 2.139 40.690 38.487 0.107 0.000 1.115 245 N HN 0.669 nan 8.380 nan 0.000 0.492 246 E N 1.503 121.890 120.200 0.312 0.000 2.608 246 E HA 0.019 4.370 4.350 0.002 0.000 0.259 246 E C -0.179 176.615 176.600 0.323 0.000 0.951 246 E CA 0.310 56.912 56.400 0.337 0.000 0.945 246 E CB 0.400 30.305 29.700 0.343 0.000 0.916 246 E HN 0.558 nan 8.360 nan 0.000 0.477 247 R N 3.923 124.634 120.500 0.352 0.000 2.621 247 R HA 0.468 4.809 4.340 0.002 0.000 0.292 247 R C -1.623 174.917 176.300 0.400 0.000 0.969 247 R CA -0.615 55.673 56.100 0.314 0.000 0.887 247 R CB 1.215 31.667 30.300 0.253 0.000 1.180 247 R HN 0.473 nan 8.270 nan 0.000 0.450 248 F N 2.314 122.302 119.950 0.063 0.000 2.610 248 F HA 0.542 5.070 4.527 0.001 0.000 0.355 248 F C -0.977 174.742 175.800 -0.135 0.000 1.140 248 F CA -1.575 56.327 58.000 -0.165 0.000 1.037 248 F CB 1.528 40.184 39.000 -0.573 0.000 1.287 248 F HN 0.765 nan 8.300 nan 0.000 0.457 249 E N 5.786 126.113 120.200 0.213 0.000 2.266 249 E HA 0.642 4.993 4.350 0.002 0.000 0.268 249 E C -1.109 175.467 176.600 -0.041 0.000 0.879 249 E CA -0.711 55.701 56.400 0.020 0.000 0.762 249 E CB 3.081 32.832 29.700 0.084 0.000 1.199 249 E HN 0.467 nan 8.360 nan 0.000 0.422 250 I N 1.965 122.473 120.570 -0.103 0.000 2.447 250 I HA 0.303 4.474 4.170 0.002 0.000 0.287 250 I C -0.736 175.358 176.117 -0.039 0.000 1.023 250 I CA -0.629 60.610 61.300 -0.102 0.000 1.083 250 I CB 2.113 40.010 38.000 -0.172 0.000 1.245 250 I HN 0.364 nan 8.210 nan 0.000 0.434 251 T N 4.299 118.871 114.554 0.030 0.000 2.797 251 T HA 0.638 4.989 4.350 0.002 0.000 0.279 251 T C 0.316 175.046 174.700 0.049 0.000 0.991 251 T CA -0.580 61.559 62.100 0.066 0.000 0.979 251 T CB 1.892 70.850 68.868 0.151 0.000 0.943 251 T HN 0.796 nan 8.240 nan 0.000 0.444 252 G N 0.779 109.591 108.800 0.020 0.000 3.075 252 G HA2 0.499 4.460 3.960 0.002 0.000 0.253 252 G HA3 0.499 4.460 3.960 0.002 0.000 0.253 252 G C 1.080 175.989 174.900 0.016 0.000 1.353 252 G CA -0.283 44.824 45.100 0.011 0.000 1.051 252 G HN 0.650 nan 8.290 nan 0.000 0.553 253 T N -2.238 112.321 114.554 0.009 0.000 3.023 253 T HA 0.094 4.445 4.350 0.002 0.000 0.266 253 T C 1.465 176.168 174.700 0.005 0.000 1.093 253 T CA 0.998 63.104 62.100 0.010 0.000 1.129 253 T CB 0.046 68.919 68.868 0.008 0.000 0.899 253 T HN 0.372 nan 8.240 nan 0.000 0.491 254 K N 0.554 120.953 120.400 -0.001 0.000 2.373 254 K HA 0.487 4.808 4.320 0.002 0.000 0.200 254 K C 0.896 177.493 176.600 -0.005 0.000 1.054 254 K CA 0.157 56.442 56.287 -0.004 0.000 1.065 254 K CB 1.324 33.820 32.500 -0.008 0.000 0.886 254 K HN 0.498 nan 8.250 nan 0.000 0.546 255 G N 1.735 110.532 108.800 -0.004 0.000 2.344 255 G HA2 0.088 4.049 3.960 0.002 0.000 0.282 255 G HA3 0.088 4.049 3.960 0.002 0.000 0.282 255 G C -2.002 172.894 174.900 -0.007 0.000 1.281 255 G CA -0.886 44.210 45.100 -0.006 0.000 0.877 255 G HN 0.063 nan 8.290 nan 0.000 0.494 256 K N -1.159 119.233 120.400 -0.014 0.000 2.508 256 K HA 0.807 5.128 4.320 0.002 0.000 0.260 256 K C -0.758 175.815 176.600 -0.044 0.000 0.949 256 K CA -1.015 55.261 56.287 -0.018 0.000 0.834 256 K CB 2.618 35.123 32.500 0.007 0.000 1.365 256 K HN 1.228 nan 8.250 nan 0.000 0.437 257 I N -1.387 119.140 120.570 -0.071 0.000 2.608 257 I HA 0.546 4.717 4.170 0.002 0.000 0.295 257 I C -0.747 175.295 176.117 -0.124 0.000 1.049 257 I CA -0.737 60.500 61.300 -0.105 0.000 1.063 257 I CB 2.380 40.291 38.000 -0.147 0.000 1.248 257 I HN 0.780 nan 8.210 nan 0.000 0.424 258 S N 6.041 121.673 115.700 -0.113 0.000 2.503 258 S HA 0.779 5.250 4.470 0.002 0.000 0.301 258 S C -0.793 173.707 174.600 -0.167 0.000 1.087 258 S CA -0.651 57.482 58.200 -0.112 0.000 1.042 258 S CB 1.478 64.661 63.200 -0.028 0.000 1.043 258 S HN 0.641 nan 8.310 nan 0.000 0.489 259 I N 2.710 123.142 120.570 -0.230 0.000 2.406 259 I HA 0.513 4.684 4.170 0.002 0.000 0.290 259 I C -0.199 175.885 176.117 -0.055 0.000 0.999 259 I CA -0.268 60.872 61.300 -0.266 0.000 1.124 259 I CB 2.151 39.751 38.000 -0.668 0.000 1.289 259 I HN 0.690 nan 8.210 nan 0.000 0.441 260 S N 3.744 119.422 115.700 -0.037 0.000 2.661 260 S HA 0.267 4.738 4.470 0.002 0.000 0.285 260 S C 0.585 175.190 174.600 0.010 0.000 1.138 260 S CA -0.862 57.396 58.200 0.097 0.000 0.855 260 S CB 1.450 64.717 63.200 0.112 0.000 1.136 260 S HN 0.843 nan 8.310 nan 0.000 0.484 261 W N 2.559 123.829 121.300 -0.049 0.000 2.305 261 W HA -0.203 4.457 4.660 0.001 0.000 0.308 261 W C 0.416 176.870 176.519 -0.108 0.000 1.226 261 W CA 2.461 59.739 57.345 -0.110 0.000 1.253 261 W CB -1.215 28.222 29.460 -0.038 0.000 1.146 261 W HN 0.813 nan 8.180 nan 0.000 0.507 262 D N 0.181 119.985 120.400 -0.993 0.000 2.398 262 D HA 0.114 4.755 4.640 0.002 0.000 0.210 262 D C 0.360 176.335 176.300 -0.542 0.000 1.094 262 D CA 0.198 53.582 54.000 -1.027 0.000 0.839 262 D CB -0.100 39.589 40.800 -1.853 0.000 0.963 262 D HN 0.446 nan 8.370 nan 0.000 0.506 263 K N -0.519 119.654 120.400 -0.378 0.000 2.610 263 K HA 0.420 4.741 4.320 0.002 0.000 0.278 263 K C -1.689 174.805 176.600 -0.177 0.000 0.964 263 K CA -0.879 55.264 56.287 -0.240 0.000 0.859 263 K CB 1.083 33.456 32.500 -0.211 0.000 1.434 263 K HN -0.193 nan 8.250 nan 0.000 0.410 264 I N 2.070 122.552 120.570 -0.146 0.000 2.474 264 I HA 0.383 4.554 4.170 0.002 0.000 0.294 264 I C -0.519 175.536 176.117 -0.103 0.000 1.005 264 I CA -1.153 60.068 61.300 -0.132 0.000 1.113 264 I CB 1.768 39.688 38.000 -0.134 0.000 1.289 264 I HN 0.453 nan 8.210 nan 0.000 0.436 265 V N 6.478 126.337 119.914 -0.091 0.000 2.384 265 V HA 0.343 4.464 4.120 0.002 0.000 0.287 265 V C -0.327 175.727 176.094 -0.066 0.000 1.020 265 V CA -0.666 61.594 62.300 -0.067 0.000 0.850 265 V CB 2.177 33.972 31.823 -0.047 0.000 0.987 265 V HN 0.469 nan 8.190 nan 0.000 0.436 266 L N 7.197 128.386 121.223 -0.056 0.000 2.301 266 L HA 0.579 4.920 4.340 0.002 0.000 0.278 266 L C 0.560 177.408 176.870 -0.036 0.000 1.022 266 L CA 0.619 55.428 54.840 -0.051 0.000 0.854 266 L CB -0.243 41.785 42.059 -0.052 0.000 1.226 266 L HN 0.775 nan 8.230 nan 0.000 0.429 267 N N 2.908 121.590 118.700 -0.029 0.000 1.911 267 N HA -0.338 4.403 4.740 0.002 0.000 0.160 267 N C 0.548 176.049 175.510 -0.016 0.000 0.585 267 N CA 2.085 55.124 53.050 -0.018 0.000 1.293 267 N CB -0.512 37.965 38.487 -0.016 0.000 1.355 267 N HN 0.675 nan 8.380 nan 0.000 0.425 268 E N 1.901 122.091 120.200 -0.015 0.000 2.472 268 E HA 0.179 4.530 4.350 0.002 0.000 0.196 268 E C 0.120 176.708 176.600 -0.019 0.000 1.033 268 E CA 0.151 56.542 56.400 -0.014 0.000 0.886 268 E CB 0.266 29.960 29.700 -0.010 0.000 0.944 268 E HN 0.391 nan 8.360 nan 0.000 0.492 269 E N 1.405 121.590 120.200 -0.025 0.000 2.146 269 E HA 0.108 4.459 4.350 0.002 0.000 0.282 269 E C -0.439 176.137 176.600 -0.040 0.000 0.989 269 E CA -0.170 56.212 56.400 -0.030 0.000 0.799 269 E CB 0.647 30.329 29.700 -0.031 0.000 1.088 269 E HN 0.086 nan 8.360 nan 0.000 0.397 273 V N 3.465 123.271 119.914 -0.180 0.000 2.385 273 V HA 0.257 4.378 4.120 0.002 0.000 0.269 273 V C -2.138 173.870 176.094 -0.144 0.000 1.043 273 V CA -1.774 60.435 62.300 -0.152 0.000 0.906 273 V CB 0.712 32.432 31.823 -0.173 0.000 0.995 273 V HN 0.575 nan 8.190 nan 0.000 0.467 274 P HA 0.126 nan 4.420 nan 0.000 0.267 274 P C -0.306 176.958 177.300 -0.059 0.000 1.205 274 P CA -0.178 62.878 63.100 -0.072 0.000 0.765 274 P CB 0.367 32.038 31.700 -0.048 0.000 0.828 275 Q N 2.489 122.264 119.800 -0.041 0.000 2.373 275 Q HA 0.267 4.608 4.340 0.002 0.000 0.255 275 Q C 0.158 176.173 176.000 0.026 0.000 0.980 275 Q CA 0.536 56.340 55.803 0.003 0.000 0.882 275 Q CB 0.804 29.573 28.738 0.053 0.000 1.249 275 Q HN 0.493 nan 8.270 nan 0.000 0.438 276 E N 1.010 121.236 120.200 0.043 0.000 2.413 276 E HA 0.229 4.580 4.350 0.002 0.000 0.277 276 E C -0.856 175.788 176.600 0.074 0.000 0.958 276 E CA -0.815 55.615 56.400 0.051 0.000 0.779 276 E CB 1.662 31.382 29.700 0.034 0.000 1.278 276 E HN 0.345 nan 8.360 nan 0.000 0.456 277 N N 1.206 119.960 118.700 0.091 0.000 2.420 277 N HA 0.026 4.767 4.740 0.002 0.000 0.249 277 N C 0.547 176.109 175.510 0.086 0.000 1.033 277 N CA 0.158 53.285 53.050 0.128 0.000 0.944 277 N CB 1.126 39.712 38.487 0.164 0.000 1.113 277 N HN 0.517 nan 8.380 nan 0.000 0.502 278 S N 3.728 119.427 115.700 -0.000 0.000 2.406 278 S HA -0.109 4.362 4.470 0.002 0.000 0.228 278 S C 1.394 175.893 174.600 -0.170 0.000 1.020 278 S CA 0.641 58.790 58.200 -0.085 0.000 0.965 278 S CB -0.518 62.594 63.200 -0.147 0.000 0.798 278 S HN 0.617 nan 8.310 nan 0.000 0.488 279 Y N 2.042 122.394 120.300 0.087 0.000 2.181 279 Y HA -0.045 4.506 4.550 0.002 0.000 0.288 279 Y C 2.973 178.936 175.900 0.104 0.000 1.146 279 Y CA 1.257 59.392 58.100 0.058 0.000 1.164 279 Y CB -0.773 37.760 38.460 0.121 0.000 0.982 279 Y HN 0.348 nan 8.280 nan 0.000 0.515 280 Q N 0.789 120.743 119.800 0.258 0.000 2.084 280 Q HA -0.208 4.134 4.340 0.002 0.000 0.202 280 Q C 2.029 178.115 176.000 0.144 0.000 0.978 280 Q CA 1.577 57.503 55.803 0.205 0.000 0.844 280 Q CB -0.048 28.781 28.738 0.152 0.000 0.898 280 Q HN 0.422 nan 8.270 nan 0.000 0.426 281 K N 0.244 120.680 120.400 0.060 0.000 2.097 281 K HA -0.197 4.124 4.320 0.002 0.000 0.206 281 K C 2.032 178.546 176.600 -0.143 0.000 1.049 281 K CA 1.644 57.941 56.287 0.018 0.000 0.933 281 K CB -0.041 32.496 32.500 0.061 0.000 0.717 281 K HN 0.469 nan 8.250 nan 0.000 0.442 282 E N -0.133 119.815 120.200 -0.419 0.000 2.152 282 E HA -0.158 4.193 4.350 0.002 0.000 0.192 282 E C 1.666 178.060 176.600 -0.343 0.000 0.983 282 E CA 0.902 56.911 56.400 -0.651 0.000 0.818 282 E CB -0.294 28.993 29.700 -0.688 0.000 0.758 282 E HN 0.163 nan 8.360 nan 0.000 0.467 283 F N 2.051 121.914 119.950 -0.146 0.000 2.206 283 F HA -0.002 4.526 4.527 0.002 0.000 0.298 283 F C 2.249 178.221 175.800 0.288 0.000 1.090 283 F CA 1.339 59.325 58.000 -0.024 0.000 1.323 283 F CB -0.060 38.816 39.000 -0.208 0.000 1.028 283 F HN -0.004 nan 8.300 nan 0.000 0.492 284 E N -0.183 120.230 120.200 0.355 0.000 2.058 284 E HA -0.281 4.070 4.350 0.002 0.000 0.194 284 E C 1.700 178.463 176.600 0.270 0.000 0.997 284 E CA 1.656 58.230 56.400 0.289 0.000 0.801 284 E CB -0.275 29.533 29.700 0.179 0.000 0.746 284 E HN 0.359 nan 8.360 nan 0.000 0.450 285 D N -0.082 120.442 120.400 0.206 0.000 2.117 285 D HA -0.178 4.463 4.640 0.002 0.000 0.198 285 D C 1.681 178.113 176.300 0.219 0.000 0.982 285 D CA 0.704 54.850 54.000 0.243 0.000 0.828 285 D CB -0.127 40.907 40.800 0.389 0.000 0.967 285 D HN 0.085 nan 8.370 nan 0.000 0.464 286 F N -0.018 119.837 119.950 -0.159 0.000 2.161 286 F HA -0.194 4.334 4.527 0.002 0.000 0.300 286 F C 1.952 177.761 175.800 0.014 0.000 1.089 286 F CA 1.315 59.140 58.000 -0.291 0.000 1.282 286 F CB -0.828 37.788 39.000 -0.640 0.000 1.010 286 F HN 0.087 nan 8.300 nan 0.000 0.485 287 Y N 1.111 121.405 120.300 -0.010 0.000 2.181 287 Y HA -0.251 4.301 4.550 0.002 0.000 0.288 287 Y C 2.470 178.238 175.900 -0.220 0.000 1.146 287 Y CA 2.287 60.255 58.100 -0.221 0.000 1.164 287 Y CB -0.576 37.760 38.460 -0.207 0.000 0.982 287 Y HN 0.223 nan 8.280 nan 0.000 0.515 288 Q N -1.022 118.766 119.800 -0.019 0.000 2.172 288 Q HA -0.121 4.220 4.340 0.002 0.000 0.200 288 Q C 2.315 178.233 176.000 -0.137 0.000 0.964 288 Q CA 1.483 57.256 55.803 -0.049 0.000 0.855 288 Q CB -0.077 28.716 28.738 0.092 0.000 0.918 288 Q HN 0.386 nan 8.270 nan 0.000 0.444 289 V N 0.028 119.884 119.914 -0.097 0.000 2.295 289 V HA -0.226 3.895 4.120 0.002 0.000 0.246 289 V C 2.156 178.109 176.094 -0.235 0.000 1.049 289 V CA 1.447 63.705 62.300 -0.071 0.000 1.024 289 V CB -0.350 31.536 31.823 0.105 0.000 0.648 289 V HN 0.172 nan 8.190 nan 0.000 0.447 290 V N -0.175 119.448 119.914 -0.485 0.000 2.323 290 V HA -0.139 3.982 4.120 0.002 0.000 0.244 290 V C 2.459 178.226 176.094 -0.545 0.000 1.041 290 V CA 2.137 64.041 62.300 -0.660 0.000 1.025 290 V CB -0.685 30.504 31.823 -1.057 0.000 0.656 290 V HN 0.550 nan 8.190 nan 0.000 0.451 291 A N -1.008 121.408 122.820 -0.674 0.000 1.973 291 A HA 0.075 4.396 4.320 0.002 0.000 0.210 291 A C 1.821 179.185 177.584 -0.366 0.000 1.200 291 A CA 0.536 52.206 52.037 -0.611 0.000 0.707 291 A CB -0.020 18.326 19.000 -1.090 0.000 0.862 291 A HN 0.540 nan 8.150 nan 0.000 0.461 292 E N -0.929 119.082 120.200 -0.314 0.000 2.548 292 E HA 0.316 4.667 4.350 0.002 0.000 0.206 292 E C 0.680 177.225 176.600 -0.091 0.000 1.005 292 E CA 0.095 56.407 56.400 -0.146 0.000 0.951 292 E CB 0.307 29.963 29.700 -0.072 0.000 1.035 292 E HN 0.620 nan 8.360 nan 0.000 0.470 293 G N 2.959 111.695 108.800 -0.106 0.000 2.225 293 G HA2 -0.370 3.591 3.960 0.002 0.000 0.267 293 G HA3 -0.370 3.591 3.960 0.002 0.000 0.267 293 G C 0.194 175.081 174.900 -0.023 0.000 1.024 293 G CA 0.739 45.806 45.100 -0.055 0.000 0.784 293 G HN 0.229 nan 8.290 nan 0.000 0.507 294 K N 0.729 121.118 120.400 -0.018 0.000 2.368 294 K HA 0.398 4.719 4.320 0.002 0.000 0.282 294 K C -1.828 174.797 176.600 0.040 0.000 1.035 294 K CA -1.629 54.670 56.287 0.021 0.000 0.973 294 K CB 0.625 33.150 32.500 0.042 0.000 0.957 294 K HN 0.030 nan 8.250 nan 0.000 0.474 295 P HA -0.056 nan 4.420 nan 0.000 0.266 295 P C -0.910 176.440 177.300 0.082 0.000 1.193 295 P CA 0.019 63.152 63.100 0.055 0.000 0.770 295 P CB 0.390 32.118 31.700 0.047 0.000 0.836 296 N N 2.178 120.927 118.700 0.081 0.000 3.188 296 N HA 0.024 4.765 4.740 0.002 0.000 0.279 296 N C 0.053 175.587 175.510 0.039 0.000 1.213 296 N CA 0.216 53.320 53.050 0.090 0.000 1.138 296 N CB -0.503 38.042 38.487 0.095 0.000 1.417 296 N HN 0.159 nan 8.380 nan 0.000 0.526 297 D N 0.826 121.261 120.400 0.058 0.000 2.120 297 D HA -0.026 4.615 4.640 0.002 0.000 0.202 297 D C 1.583 177.888 176.300 0.009 0.000 0.972 297 D CA 1.010 55.035 54.000 0.042 0.000 0.837 297 D CB 0.304 41.151 40.800 0.078 0.000 0.989 297 D HN 0.434 nan 8.370 nan 0.000 0.469 298 L N -0.395 120.843 121.223 0.025 0.000 2.416 298 L HA 0.250 4.592 4.340 0.002 0.000 0.216 298 L C 2.075 178.863 176.870 -0.137 0.000 1.098 298 L CA 0.707 55.546 54.840 -0.001 0.000 0.840 298 L CB -0.001 42.081 42.059 0.037 0.000 0.981 298 L HN 0.029 nan 8.230 nan 0.000 0.462 299 G N -0.715 107.796 108.800 -0.480 0.000 3.088 299 G HA2 -0.082 3.879 3.960 0.002 0.000 0.217 299 G HA3 -0.082 3.879 3.960 0.002 0.000 0.217 299 G C 0.697 175.230 174.900 -0.612 0.000 1.159 299 G CA -0.008 44.326 45.100 -1.278 0.000 0.760 299 G HN 0.197 nan 8.290 nan 0.000 0.550 300 S N 1.429 116.955 115.700 -0.290 0.000 2.784 300 S HA 0.054 4.525 4.470 0.002 0.000 0.322 300 S C -0.591 173.943 174.600 -0.109 0.000 1.234 300 S CA -0.502 57.617 58.200 -0.134 0.000 1.064 300 S CB 1.170 64.328 63.200 -0.070 0.000 0.787 300 S HN 0.032 nan 8.310 nan 0.000 0.506 301 P HA -0.127 nan 4.420 nan 0.000 0.216 301 P C 1.567 178.842 177.300 -0.042 0.000 1.150 301 P CA 0.820 63.891 63.100 -0.047 0.000 0.843 301 P CB -0.017 31.674 31.700 -0.016 0.000 0.787 302 V N -0.226 119.668 119.914 -0.032 0.000 2.332 302 V HA -0.270 3.851 4.120 0.002 0.000 0.248 302 V C 2.558 178.631 176.094 -0.035 0.000 1.055 302 V CA 1.750 64.035 62.300 -0.025 0.000 1.038 302 V CB -1.128 30.687 31.823 -0.014 0.000 0.651 302 V HN 0.162 nan 8.190 nan 0.000 0.450 303 Q N -0.183 119.589 119.800 -0.046 0.000 2.084 303 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 303 Q C 2.421 178.382 176.000 -0.065 0.000 0.978 303 Q CA 1.997 57.767 55.803 -0.054 0.000 0.844 303 Q CB -0.613 28.088 28.738 -0.060 0.000 0.898 303 Q HN 0.668 nan 8.270 nan 0.000 0.426 304 A N 0.444 123.221 122.820 -0.071 0.000 1.968 304 A HA -0.105 4.216 4.320 0.002 0.000 0.217 304 A C 2.115 179.655 177.584 -0.073 0.000 1.169 304 A CA 0.849 52.837 52.037 -0.082 0.000 0.638 304 A CB -0.471 18.479 19.000 -0.084 0.000 0.812 304 A HN 0.304 nan 8.150 nan 0.000 0.446 305 L N -0.033 121.157 121.223 -0.055 0.000 2.056 305 L HA -0.110 4.231 4.340 0.002 0.000 0.207 305 L C 2.187 179.034 176.870 -0.038 0.000 1.078 305 L CA 2.119 56.933 54.840 -0.043 0.000 0.749 305 L CB -0.419 41.621 42.059 -0.030 0.000 0.901 305 L HN 0.321 nan 8.230 nan 0.000 0.433 306 K N -0.502 119.876 120.400 -0.037 0.000 2.097 306 K HA -0.159 4.162 4.320 0.002 0.000 0.206 306 K C 1.727 178.303 176.600 -0.040 0.000 1.049 306 K CA 1.467 57.737 56.287 -0.029 0.000 0.933 306 K CB -0.295 32.187 32.500 -0.030 0.000 0.717 306 K HN 0.387 nan 8.250 nan 0.000 0.442 307 D N 1.006 121.363 120.400 -0.072 0.000 2.097 307 D HA -0.163 4.478 4.640 0.002 0.000 0.195 307 D C 1.870 178.138 176.300 -0.053 0.000 0.989 307 D CA 0.896 54.836 54.000 -0.100 0.000 0.827 307 D CB -0.217 40.496 40.800 -0.146 0.000 0.966 307 D HN 0.031 nan 8.370 nan 0.000 0.456 308 L N 1.134 122.321 121.223 -0.059 0.000 2.056 308 L HA -0.017 4.324 4.340 0.002 0.000 0.207 308 L C 2.196 179.051 176.870 -0.025 0.000 1.078 308 L CA 1.631 56.441 54.840 -0.050 0.000 0.749 308 L CB -0.946 41.077 42.059 -0.060 0.000 0.901 308 L HN -0.028 nan 8.230 nan 0.000 0.433 309 A N -0.674 122.136 122.820 -0.017 0.000 1.917 309 A HA -0.329 3.992 4.320 0.002 0.000 0.219 309 A C 2.317 179.889 177.584 -0.021 0.000 1.182 309 A CA 2.159 54.187 52.037 -0.015 0.000 0.633 309 A CB -1.341 17.658 19.000 -0.002 0.000 0.819 309 A HN 0.584 nan 8.150 nan 0.000 0.448 310 F N 0.790 120.650 119.950 -0.150 0.000 2.069 310 F HA -0.227 4.301 4.527 0.002 0.000 0.298 310 F C 1.994 177.685 175.800 -0.181 0.000 1.113 310 F CA 1.990 59.863 58.000 -0.212 0.000 1.214 310 F CB -0.119 38.694 39.000 -0.311 0.000 0.978 310 F HN 0.168 nan 8.300 nan 0.000 0.474 311 I N 0.684 121.219 120.570 -0.058 0.000 2.202 311 I HA -0.254 3.917 4.170 0.002 0.000 0.242 311 I C 2.424 178.446 176.117 -0.158 0.000 1.091 311 I CA 1.699 62.926 61.300 -0.121 0.000 1.368 311 I CB -1.612 36.390 38.000 0.004 0.000 1.058 311 I HN 0.348 nan 8.210 nan 0.000 0.410 312 E N 1.096 121.232 120.200 -0.106 0.000 2.118 312 E HA -0.224 4.127 4.350 0.002 0.000 0.195 312 E C 2.288 178.818 176.600 -0.117 0.000 0.992 312 E CA 1.517 57.863 56.400 -0.091 0.000 0.804 312 E CB 0.066 29.731 29.700 -0.059 0.000 0.741 312 E HN 0.438 nan 8.360 nan 0.000 0.458 313 A N 0.457 123.181 122.820 -0.160 0.000 1.883 313 A HA -0.229 4.092 4.320 0.002 0.000 0.217 313 A C 2.514 179.979 177.584 -0.199 0.000 1.186 313 A CA 1.538 53.475 52.037 -0.167 0.000 0.624 313 A CB -1.059 17.826 19.000 -0.191 0.000 0.822 313 A HN 0.548 nan 8.150 nan 0.000 0.444 314 C N -1.250 117.858 119.300 -0.318 0.000 2.398 314 C HA -0.103 4.358 4.460 0.002 0.000 0.276 314 C C 2.742 177.647 174.990 -0.141 0.000 1.222 314 C CA 1.155 60.015 59.018 -0.264 0.000 1.746 314 C CB -1.381 26.149 27.740 -0.349 0.000 2.039 314 C HN 0.465 nan 8.230 nan 0.000 0.470 315 V N 1.966 121.808 119.914 -0.121 0.000 2.343 315 V HA -0.212 3.909 4.120 0.002 0.000 0.247 315 V C 2.619 178.678 176.094 -0.057 0.000 1.051 315 V CA 2.397 64.653 62.300 -0.074 0.000 1.036 315 V CB -0.710 31.073 31.823 -0.067 0.000 0.654 315 V HN 0.665 nan 8.190 nan 0.000 0.451 316 R N -0.299 120.164 120.500 -0.062 0.000 2.300 316 R HA 0.077 4.418 4.340 0.002 0.000 0.199 316 R C 2.194 178.473 176.300 -0.035 0.000 0.920 316 R CA 0.984 57.058 56.100 -0.042 0.000 1.046 316 R CB -0.422 29.856 30.300 -0.037 0.000 0.984 316 R HN 0.380 nan 8.270 nan 0.000 0.493 317 S N 1.773 117.446 115.700 -0.046 0.000 2.365 317 S HA -0.171 4.300 4.470 0.002 0.000 0.225 317 S C 1.430 176.020 174.600 -0.016 0.000 1.039 317 S CA 1.709 59.890 58.200 -0.032 0.000 1.033 317 S CB -0.418 62.760 63.200 -0.037 0.000 0.887 317 S HN 0.666 nan 8.310 nan 0.000 0.447 318 A N -0.628 122.185 122.820 -0.012 0.000 2.748 318 A HA -0.021 4.300 4.320 0.002 0.000 0.297 318 A C 1.782 179.370 177.584 0.006 0.000 1.508 318 A CA 1.417 53.454 52.037 0.000 0.000 0.799 318 A CB -2.365 16.634 19.000 -0.002 0.000 1.011 318 A HN 2.117 nan 8.150 nan 0.000 0.500 319 G N -2.171 106.635 108.800 0.010 0.000 2.199 319 G HA2 -0.299 3.662 3.960 0.002 0.000 0.254 319 G HA3 -0.299 3.662 3.960 0.002 0.000 0.254 319 G C 0.022 174.926 174.900 0.007 0.000 0.982 319 G CA 0.430 45.542 45.100 0.019 0.000 0.632 319 G HN 1.070 nan 8.290 nan 0.000 0.529 320 N N 0.622 119.319 118.700 -0.006 0.000 2.513 320 N HA 0.295 5.036 4.740 0.002 0.000 0.274 320 N C 0.178 175.668 175.510 -0.034 0.000 1.189 320 N CA -0.223 52.813 53.050 -0.022 0.000 0.975 320 N CB 1.036 39.513 38.487 -0.017 0.000 1.157 320 N HN 0.389 nan 8.380 nan 0.000 0.465 321 K N 1.260 121.607 120.400 -0.088 0.000 2.379 321 K HA 0.174 4.495 4.320 0.002 0.000 0.284 321 K C -1.077 175.450 176.600 -0.121 0.000 1.044 321 K CA -0.134 56.053 56.287 -0.166 0.000 0.974 321 K CB 0.354 32.621 32.500 -0.389 0.000 0.962 321 K HN 0.195 nan 8.250 nan 0.000 0.474 322 V N 6.202 126.067 119.914 -0.082 0.000 2.444 322 V HA 0.297 4.418 4.120 0.002 0.000 0.294 322 V C -0.686 175.385 176.094 -0.038 0.000 1.022 322 V CA -0.845 61.441 62.300 -0.024 0.000 0.850 322 V CB 1.014 32.831 31.823 -0.010 0.000 0.992 322 V HN 0.588 nan 8.190 nan 0.000 0.426 323 F N 3.697 123.709 119.950 0.103 0.000 2.438 323 F HA 0.242 4.770 4.527 0.002 0.000 0.360 323 F C 1.440 177.284 175.800 0.074 0.000 1.118 323 F CA 0.007 58.084 58.000 0.129 0.000 1.164 323 F CB 1.266 40.324 39.000 0.096 0.000 1.131 323 F HN 0.303 nan 8.300 nan 0.000 0.527 324 V N 1.729 121.760 119.914 0.194 0.000 2.332 324 V HA -0.312 3.809 4.120 0.002 0.000 0.248 324 V C 2.142 178.298 176.094 0.103 0.000 1.055 324 V CA 2.217 64.577 62.300 0.100 0.000 1.038 324 V CB -0.719 31.140 31.823 0.060 0.000 0.651 324 V HN 0.860 nan 8.190 nan 0.000 0.450 325 S N 0.906 116.687 115.700 0.134 0.000 2.400 325 S HA -0.272 4.199 4.470 0.002 0.000 0.234 325 S C 2.166 176.810 174.600 0.073 0.000 1.049 325 S CA 1.958 60.215 58.200 0.095 0.000 1.039 325 S CB -0.493 62.765 63.200 0.097 0.000 0.856 325 S HN 0.887 nan 8.310 nan 0.000 0.465 326 S N 0.501 116.259 115.700 0.096 0.000 2.507 326 S HA 0.031 4.502 4.470 0.002 0.000 0.235 326 S C 1.450 176.076 174.600 0.043 0.000 0.988 326 S CA 0.610 58.849 58.200 0.065 0.000 0.944 326 S CB -0.255 62.997 63.200 0.087 0.000 0.762 326 S HN 0.291 nan 8.310 nan 0.000 0.526 327 L N 0.298 121.545 121.223 0.040 0.000 2.375 327 L HA 0.459 4.800 4.340 0.002 0.000 0.215 327 L C 0.992 177.870 176.870 0.013 0.000 1.108 327 L CA 0.639 55.490 54.840 0.019 0.000 0.830 327 L CB -0.370 41.694 42.059 0.009 0.000 0.959 327 L HN 0.321 nan 8.230 nan 0.000 0.457 328 L N 0.000 121.235 121.223 0.019 0.000 2.949 328 L HA 0.000 4.341 4.340 0.002 0.000 0.249 328 L CA 0.000 54.848 54.840 0.013 0.000 0.813 328 L CB 0.000 42.069 42.059 0.017 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502