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 1qr7_1_C DATA FIRST_RESID 8 DATA SEQUENCE LRIKEIKELL PPVALLEKFP ATENAANTVA HARKAIHKIL KGNDDRLLVV DATA SEQUENCE IGPCSIHDPV AAKEYATRLL ALREELKDEL EIVMRVYFEK PRTTVGWKGL DATA SEQUENCE INDPHMDNSF QINDGLRIAR KLLLDINDSG LPAAGEFLDM ITPQYLADLM DATA SEQUENCE SWGAIGARTT ESQVHRELAS GLSCPVGFKN GTDGTIKVAI DAINAAGAPH DATA SEQUENCE CFLSVTKWGH SAIVNTSGNG DCHIILRGGK EPNYSAKHVA EVKEGLNKAG DATA SEQUENCE LPAQVMIDFS HANSSKQFKK QMDVCADVCQ QIAGGEKAII GVMVESHLVE DATA SEQUENCE GNQSLXXXXX LAYGKSITDA CIGWEDTDAL LRQLANAVKA RRG 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.870 176.870 -0.000 0.000 1.165 8 L CA 0.000 54.840 54.840 0.001 0.000 0.813 8 L CB 0.000 42.060 42.059 0.001 0.000 0.961 9 R N 4.375 124.874 120.500 -0.002 0.000 2.694 9 R HA 0.479 4.819 4.340 0.000 0.000 0.334 9 R C -0.688 175.606 176.300 -0.009 0.000 1.143 9 R CA -0.280 55.818 56.100 -0.005 0.000 1.073 9 R CB 0.255 30.552 30.300 -0.005 0.000 1.366 9 R HN 0.266 nan 8.270 nan 0.000 0.577 10 I N 1.292 121.858 120.570 -0.008 0.000 2.354 10 I HA 0.155 4.325 4.170 0.000 0.000 0.286 10 I C 0.909 177.022 176.117 -0.007 0.000 1.007 10 I CA -0.308 60.986 61.300 -0.011 0.000 1.167 10 I CB 1.719 39.714 38.000 -0.008 0.000 1.320 10 I HN 0.062 nan 8.210 nan 0.000 0.458 11 K N 3.501 123.895 120.400 -0.010 0.000 2.167 11 K HA 0.058 4.378 4.320 0.000 0.000 0.203 11 K C 0.432 177.032 176.600 0.000 0.000 1.052 11 K CA 0.784 57.070 56.287 -0.002 0.000 0.956 11 K CB 0.682 33.182 32.500 -0.000 0.000 0.735 11 K HN 0.568 nan 8.250 nan 0.000 0.451 12 E N -0.216 119.980 120.200 -0.005 0.000 2.396 12 E HA 0.256 4.606 4.350 0.000 0.000 0.280 12 E C -1.800 174.798 176.600 -0.003 0.000 1.065 12 E CA -0.534 55.867 56.400 0.001 0.000 0.831 12 E CB 1.525 31.230 29.700 0.009 0.000 1.272 12 E HN -0.151 nan 8.360 nan 0.000 0.443 13 I N 2.676 123.249 120.570 0.005 0.000 2.466 13 I HA 0.440 4.610 4.170 0.000 0.000 0.289 13 I C -0.568 175.557 176.117 0.013 0.000 1.026 13 I CA -0.625 60.679 61.300 0.006 0.000 1.078 13 I CB 1.377 39.383 38.000 0.010 0.000 1.249 13 I HN 0.471 nan 8.210 nan 0.000 0.429 14 K N 4.672 125.080 120.400 0.015 0.000 2.375 14 K HA 0.393 4.713 4.320 0.000 0.000 0.249 14 K C -0.226 176.389 176.600 0.025 0.000 0.942 14 K CA -0.869 55.431 56.287 0.023 0.000 0.806 14 K CB 2.491 35.007 32.500 0.028 0.000 1.227 14 K HN 0.521 nan 8.250 nan 0.000 0.430 15 E N 2.305 122.523 120.200 0.030 0.000 2.404 15 E HA 0.116 4.466 4.350 0.000 0.000 0.261 15 E C -0.828 175.793 176.600 0.035 0.000 1.074 15 E CA -0.470 55.951 56.400 0.035 0.000 0.917 15 E CB 0.860 30.582 29.700 0.037 0.000 0.965 15 E HN 0.291 nan 8.360 nan 0.000 0.433 16 L N 2.212 123.462 121.223 0.045 0.000 2.409 16 L HA 0.314 4.654 4.340 0.000 0.000 0.272 16 L C -0.963 175.953 176.870 0.077 0.000 0.980 16 L CA -0.660 54.211 54.840 0.052 0.000 0.826 16 L CB 1.495 43.590 42.059 0.061 0.000 1.268 16 L HN 0.582 nan 8.230 nan 0.000 0.407 17 L N 7.374 128.645 121.223 0.081 0.000 2.499 17 L HA 0.261 4.601 4.340 0.000 0.000 0.273 17 L C -1.732 175.237 176.870 0.164 0.000 1.195 17 L CA -1.379 53.518 54.840 0.094 0.000 0.882 17 L CB 0.165 42.277 42.059 0.088 0.000 1.133 17 L HN 0.515 nan 8.230 nan 0.000 0.483 18 P HA 0.117 nan 4.420 nan 0.000 0.272 18 P C -2.283 174.876 177.300 -0.234 0.000 1.223 18 P CA -1.549 61.500 63.100 -0.084 0.000 0.784 18 P CB 0.333 31.945 31.700 -0.148 0.000 0.923 19 P HA -0.208 nan 4.420 nan 0.000 0.218 19 P C 1.565 178.593 177.300 -0.455 0.000 1.154 19 P CA 1.705 64.291 63.100 -0.857 0.000 0.872 19 P CB -0.501 30.663 31.700 -0.893 0.000 0.790 20 V N -3.046 116.561 119.914 -0.510 0.000 2.720 20 V HA -0.161 3.959 4.120 0.000 0.000 0.256 20 V C 2.180 178.114 176.094 -0.266 0.000 1.082 20 V CA 1.742 63.758 62.300 -0.473 0.000 1.101 20 V CB -2.079 29.285 31.823 -0.764 0.000 0.693 20 V HN 0.047 nan 8.190 nan 0.000 0.479 21 A N 0.740 123.451 122.820 -0.182 0.000 1.872 21 A HA 0.038 4.358 4.320 0.000 0.000 0.214 21 A C 2.213 179.744 177.584 -0.088 0.000 1.187 21 A CA 1.714 53.688 52.037 -0.105 0.000 0.614 21 A CB -0.513 18.458 19.000 -0.048 0.000 0.826 21 A HN 0.425 nan 8.150 nan 0.000 0.442 22 L N -0.407 120.810 121.223 -0.009 0.000 2.056 22 L HA -0.082 4.258 4.340 0.000 0.000 0.207 22 L C 2.387 179.289 176.870 0.053 0.000 1.078 22 L CA 1.445 56.335 54.840 0.083 0.000 0.749 22 L CB -1.329 40.884 42.059 0.256 0.000 0.901 22 L HN 0.388 nan 8.230 nan 0.000 0.433 23 L N -0.994 120.213 121.223 -0.026 0.000 2.465 23 L HA -0.104 4.237 4.340 0.000 0.000 0.224 23 L C 2.442 179.284 176.870 -0.046 0.000 1.145 23 L CA 0.453 55.277 54.840 -0.027 0.000 0.834 23 L CB -0.197 41.803 42.059 -0.097 0.000 0.944 23 L HN 0.243 nan 8.230 nan 0.000 0.451 24 E N 0.095 120.239 120.200 -0.093 0.000 2.127 24 E HA -0.118 4.232 4.350 0.000 0.000 0.191 24 E C 1.967 178.486 176.600 -0.135 0.000 0.964 24 E CA 0.482 56.824 56.400 -0.097 0.000 0.832 24 E CB 0.176 29.814 29.700 -0.104 0.000 0.790 24 E HN 0.323 nan 8.360 nan 0.000 0.465 25 K N -0.064 120.187 120.400 -0.249 0.000 2.097 25 K HA -0.061 4.259 4.320 0.000 0.000 0.206 25 K C 0.188 176.468 176.600 -0.533 0.000 1.049 25 K CA 0.933 56.917 56.287 -0.504 0.000 0.933 25 K CB 0.109 32.116 32.500 -0.822 0.000 0.717 25 K HN -0.032 nan 8.250 nan 0.000 0.442 26 F N 2.157 122.102 119.950 -0.009 0.000 2.523 26 F HA 0.319 4.847 4.527 0.000 0.000 0.322 26 F C -2.257 173.542 175.800 -0.003 0.000 1.361 26 F CA -2.486 55.513 58.000 -0.003 0.000 1.151 26 F CB 1.032 40.032 39.000 0.000 0.000 1.391 26 F HN -0.062 nan 8.300 nan 0.000 0.566 27 P HA 0.018 nan 4.420 nan 0.000 0.268 27 P C -0.077 177.275 177.300 0.087 0.000 1.208 27 P CA -0.005 63.144 63.100 0.081 0.000 0.777 27 P CB 0.908 32.634 31.700 0.043 0.000 0.875 28 A N 2.751 125.610 122.820 0.065 0.000 2.488 28 A HA 0.374 4.694 4.320 0.000 0.000 0.249 28 A C 1.020 178.635 177.584 0.051 0.000 1.083 28 A CA 0.028 52.100 52.037 0.059 0.000 0.768 28 A CB -0.709 18.322 19.000 0.051 0.000 1.017 28 A HN 0.659 nan 8.150 nan 0.000 0.496 29 T N -0.167 114.417 114.554 0.049 0.000 2.754 29 T HA 0.229 4.579 4.350 0.000 0.000 0.286 29 T C 0.960 175.681 174.700 0.035 0.000 0.997 29 T CA 0.268 62.392 62.100 0.041 0.000 0.982 29 T CB 0.793 69.683 68.868 0.038 0.000 1.027 29 T HN 0.723 nan 8.240 nan 0.000 0.529 30 E N 0.266 120.483 120.200 0.029 0.000 2.153 30 E HA -0.203 4.147 4.350 0.000 0.000 0.194 30 E C 1.699 178.314 176.600 0.026 0.000 0.988 30 E CA 0.979 57.395 56.400 0.027 0.000 0.811 30 E CB -0.050 29.663 29.700 0.022 0.000 0.746 30 E HN 0.548 nan 8.360 nan 0.000 0.466 31 N N 0.407 119.121 118.700 0.023 0.000 2.135 31 N HA -0.106 4.634 4.740 0.000 0.000 0.186 31 N C 1.679 177.206 175.510 0.027 0.000 1.027 31 N CA 1.238 54.299 53.050 0.019 0.000 0.849 31 N CB -0.485 38.010 38.487 0.014 0.000 1.002 31 N HN 0.192 nan 8.380 nan 0.000 0.425 32 A N 1.278 124.118 122.820 0.034 0.000 1.865 32 A HA -0.089 4.231 4.320 0.000 0.000 0.217 32 A C 2.382 179.997 177.584 0.051 0.000 1.191 32 A CA 2.330 54.393 52.037 0.043 0.000 0.623 32 A CB -1.083 17.945 19.000 0.045 0.000 0.826 32 A HN 0.323 nan 8.150 nan 0.000 0.444 33 A N -0.030 122.818 122.820 0.048 0.000 1.908 33 A HA -0.246 4.074 4.320 0.000 0.000 0.218 33 A C 1.878 179.497 177.584 0.058 0.000 1.181 33 A CA 2.151 54.219 52.037 0.051 0.000 0.627 33 A CB -0.814 18.211 19.000 0.043 0.000 0.818 33 A HN 0.639 nan 8.150 nan 0.000 0.445 34 N N -0.938 117.792 118.700 0.051 0.000 2.396 34 N HA -0.041 4.699 4.740 0.000 0.000 0.180 34 N C 1.587 177.146 175.510 0.082 0.000 1.028 34 N CA 1.447 54.532 53.050 0.060 0.000 0.893 34 N CB -0.213 38.295 38.487 0.034 0.000 0.967 34 N HN 0.502 nan 8.380 nan 0.000 0.440 35 T N -0.259 114.336 114.554 0.069 0.000 2.674 35 T HA -0.091 4.259 4.350 0.000 0.000 0.265 35 T C 2.055 176.834 174.700 0.131 0.000 1.039 35 T CA 1.056 63.208 62.100 0.087 0.000 1.150 35 T CB -0.492 68.414 68.868 0.064 0.000 0.864 35 T HN -0.049 nan 8.240 nan 0.000 0.427 36 V N 1.952 121.930 119.914 0.107 0.000 2.255 36 V HA -0.219 3.902 4.120 0.000 0.000 0.247 36 V C 2.947 179.108 176.094 0.112 0.000 1.051 36 V CA 1.889 64.254 62.300 0.110 0.000 1.018 36 V CB -1.372 30.507 31.823 0.094 0.000 0.641 36 V HN 0.560 nan 8.190 nan 0.000 0.445 37 A N -0.572 122.311 122.820 0.104 0.000 1.865 37 A HA -0.328 3.992 4.320 0.000 0.000 0.217 37 A C 2.295 179.940 177.584 0.102 0.000 1.191 37 A CA 2.233 54.325 52.037 0.092 0.000 0.623 37 A CB -1.004 18.046 19.000 0.083 0.000 0.826 37 A HN 0.738 nan 8.150 nan 0.000 0.444 38 H N 0.037 119.135 119.070 0.047 0.000 2.353 38 H HA -0.043 4.513 4.556 0.000 0.000 0.300 38 H C 2.216 177.578 175.328 0.056 0.000 1.090 38 H CA 1.833 57.908 56.048 0.047 0.000 1.327 38 H CB -0.238 29.547 29.762 0.038 0.000 1.383 38 H HN 0.398 nan 8.280 nan 0.000 0.508 39 A N 1.346 124.228 122.820 0.103 0.000 1.872 39 A HA -0.107 4.213 4.320 0.000 0.000 0.214 39 A C 2.674 180.293 177.584 0.058 0.000 1.187 39 A CA 1.137 53.218 52.037 0.073 0.000 0.614 39 A CB -0.457 18.620 19.000 0.129 0.000 0.826 39 A HN 0.406 nan 8.150 nan 0.000 0.442 40 R N -0.017 120.534 120.500 0.086 0.000 2.091 40 R HA -0.113 4.227 4.340 0.000 0.000 0.238 40 R C 2.172 178.525 176.300 0.087 0.000 1.136 40 R CA 1.718 57.879 56.100 0.103 0.000 0.959 40 R CB -0.275 30.079 30.300 0.090 0.000 0.856 40 R HN 0.484 nan 8.270 nan 0.000 0.437 41 K N 0.106 120.525 120.400 0.033 0.000 2.147 41 K HA -0.105 4.215 4.320 0.000 0.000 0.205 41 K C 2.128 178.739 176.600 0.019 0.000 1.049 41 K CA 1.319 57.621 56.287 0.026 0.000 0.936 41 K CB -0.109 32.373 32.500 -0.030 0.000 0.722 41 K HN 0.172 nan 8.250 nan 0.000 0.446 42 A N 1.653 124.432 122.820 -0.068 0.000 1.855 42 A HA -0.112 4.208 4.320 0.000 0.000 0.215 42 A C 2.119 179.701 177.584 -0.003 0.000 1.191 42 A CA 1.159 53.146 52.037 -0.083 0.000 0.613 42 A CB -0.544 18.374 19.000 -0.137 0.000 0.829 42 A HN 0.151 nan 8.150 nan 0.000 0.442 43 I N -1.148 119.447 120.570 0.042 0.000 2.361 43 I HA -0.247 3.923 4.170 0.000 0.000 0.251 43 I C 2.469 178.641 176.117 0.091 0.000 1.133 43 I CA 1.690 63.035 61.300 0.074 0.000 1.413 43 I CB -0.498 37.594 38.000 0.154 0.000 1.073 43 I HN 0.531 nan 8.210 nan 0.000 0.424 44 H N 1.505 120.603 119.070 0.046 0.000 2.321 44 H HA -0.205 4.351 4.556 0.000 0.000 0.300 44 H C 2.250 177.594 175.328 0.027 0.000 1.087 44 H CA 1.954 58.029 56.048 0.045 0.000 1.319 44 H CB 0.017 29.798 29.762 0.033 0.000 1.379 44 H HN 0.081 nan 8.280 nan 0.000 0.501 45 K N -0.142 120.249 120.400 -0.014 0.000 2.097 45 K HA -0.099 4.221 4.320 0.000 0.000 0.206 45 K C 2.136 178.690 176.600 -0.075 0.000 1.049 45 K CA 1.617 57.875 56.287 -0.048 0.000 0.933 45 K CB -0.079 32.423 32.500 0.003 0.000 0.717 45 K HN 0.354 nan 8.250 nan 0.000 0.442 46 I N 0.673 121.208 120.570 -0.058 0.000 2.233 46 I HA -0.268 3.902 4.170 0.000 0.000 0.243 46 I C 2.076 178.153 176.117 -0.066 0.000 1.093 46 I CA 0.980 62.248 61.300 -0.053 0.000 1.380 46 I CB -0.157 37.816 38.000 -0.046 0.000 1.067 46 I HN 0.153 nan 8.210 nan 0.000 0.413 47 L N 0.586 121.762 121.223 -0.078 0.000 2.093 47 L HA -0.180 4.160 4.340 0.000 0.000 0.208 47 L C 2.441 179.249 176.870 -0.104 0.000 1.085 47 L CA 1.223 56.025 54.840 -0.063 0.000 0.755 47 L CB -0.439 41.611 42.059 -0.014 0.000 0.904 47 L HN 0.194 nan 8.230 nan 0.000 0.435 48 K N 0.213 120.491 120.400 -0.204 0.000 2.504 48 K HA -0.043 4.277 4.320 0.000 0.000 0.195 48 K C 1.201 177.752 176.600 -0.081 0.000 1.036 48 K CA 0.717 56.900 56.287 -0.173 0.000 0.984 48 K CB 0.024 32.357 32.500 -0.278 0.000 0.788 48 K HN 0.343 nan 8.250 nan 0.000 0.488 49 G N 0.757 109.518 108.800 -0.065 0.000 2.159 49 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 49 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 49 G C 0.362 175.247 174.900 -0.026 0.000 0.977 49 G CA 0.485 45.565 45.100 -0.034 0.000 0.652 49 G HN 0.379 nan 8.290 nan 0.000 0.531 50 N N 0.463 119.145 118.700 -0.031 0.000 2.416 50 N HA 0.135 4.875 4.740 0.000 0.000 0.177 50 N C 0.347 175.850 175.510 -0.011 0.000 1.036 50 N CA 1.236 54.278 53.050 -0.015 0.000 0.901 50 N CB 0.217 38.699 38.487 -0.007 0.000 0.976 50 N HN 0.657 nan 8.380 nan 0.000 0.444 51 D N 0.154 120.543 120.400 -0.017 0.000 2.649 51 D HA 0.100 4.740 4.640 0.000 0.000 0.249 51 D C -0.461 175.830 176.300 -0.015 0.000 1.112 51 D CA -0.734 53.258 54.000 -0.013 0.000 0.850 51 D CB 1.237 42.029 40.800 -0.014 0.000 1.399 51 D HN -0.058 nan 8.370 nan 0.000 0.503 52 D N 2.339 122.734 120.400 -0.010 0.000 2.324 52 D HA 0.003 4.643 4.640 0.000 0.000 0.235 52 D C 0.290 176.583 176.300 -0.012 0.000 1.095 52 D CA -0.022 53.972 54.000 -0.009 0.000 0.871 52 D CB -0.086 40.712 40.800 -0.004 0.000 0.906 52 D HN 0.187 nan 8.370 nan 0.000 0.522 53 R N -0.460 120.031 120.500 -0.016 0.000 2.583 53 R HA 0.499 4.839 4.340 0.000 0.000 0.268 53 R C -0.430 175.852 176.300 -0.030 0.000 1.101 53 R CA -0.984 55.105 56.100 -0.018 0.000 1.180 53 R CB 0.802 31.092 30.300 -0.016 0.000 1.128 53 R HN 0.105 nan 8.270 nan 0.000 0.568 54 L N 1.787 122.989 121.223 -0.036 0.000 2.309 54 L HA 0.316 4.657 4.340 0.000 0.000 0.282 54 L C -1.123 175.698 176.870 -0.082 0.000 1.036 54 L CA -0.701 54.108 54.840 -0.053 0.000 0.806 54 L CB 1.435 43.470 42.059 -0.040 0.000 1.220 54 L HN 0.385 nan 8.230 nan 0.000 0.429 55 L N 6.238 127.389 121.223 -0.120 0.000 2.319 55 L HA 0.511 4.852 4.340 0.000 0.000 0.280 55 L C -0.998 175.744 176.870 -0.213 0.000 1.099 55 L CA 0.264 55.002 54.840 -0.171 0.000 0.828 55 L CB 1.018 42.944 42.059 -0.223 0.000 1.150 55 L HN 0.398 nan 8.230 nan 0.000 0.442 56 V N 6.242 126.030 119.914 -0.209 0.000 2.407 56 V HA 0.417 4.537 4.120 0.000 0.000 0.291 56 V C -0.363 175.572 176.094 -0.266 0.000 1.018 56 V CA -0.686 61.474 62.300 -0.233 0.000 0.842 56 V CB 1.660 33.382 31.823 -0.167 0.000 0.996 56 V HN 0.529 nan 8.190 nan 0.000 0.426 57 V N 6.944 126.649 119.914 -0.348 0.000 2.347 57 V HA 0.601 4.721 4.120 0.000 0.000 0.280 57 V C -0.263 175.673 176.094 -0.264 0.000 1.021 57 V CA -0.291 61.798 62.300 -0.350 0.000 0.847 57 V CB 1.449 32.916 31.823 -0.592 0.000 0.990 57 V HN 0.773 nan 8.190 nan 0.000 0.444 58 I N 3.674 124.135 120.570 -0.181 0.000 2.918 58 I HA 0.924 5.094 4.170 0.000 0.000 0.301 58 I C -0.102 175.961 176.117 -0.091 0.000 1.312 58 I CA 0.113 61.325 61.300 -0.146 0.000 1.007 58 I CB 2.373 40.311 38.000 -0.104 0.000 1.281 58 I HN 0.797 nan 8.210 nan 0.000 0.440 59 G N 4.640 113.341 108.800 -0.165 0.000 2.369 59 G HA2 0.182 4.143 3.960 0.000 0.000 0.293 59 G HA3 0.182 4.143 3.960 0.000 0.000 0.293 59 G C -3.394 171.157 174.900 -0.581 0.000 1.301 59 G CA -0.895 43.953 45.100 -0.420 0.000 0.913 59 G HN 0.410 nan 8.290 nan 0.000 0.540 60 P HA 0.194 nan 4.420 nan 0.000 0.269 60 P C 1.313 178.326 177.300 -0.479 0.000 1.211 60 P CA 0.194 62.853 63.100 -0.733 0.000 0.781 60 P CB 0.805 31.949 31.700 -0.927 0.000 0.877 61 C N 1.345 120.460 119.300 -0.307 0.000 2.462 61 C HA -0.014 4.446 4.460 0.000 0.000 0.278 61 C C 0.878 175.783 174.990 -0.141 0.000 1.253 61 C CA 1.664 60.559 59.018 -0.205 0.000 1.713 61 C CB -1.388 26.306 27.740 -0.076 0.000 2.049 61 C HN 0.714 nan 8.230 nan 0.000 0.477 62 S N -0.147 115.533 115.700 -0.033 0.000 2.548 62 S HA 0.694 5.164 4.470 0.000 0.000 0.286 62 S C -1.147 173.509 174.600 0.094 0.000 1.098 62 S CA -0.660 57.597 58.200 0.095 0.000 0.930 62 S CB 1.202 64.592 63.200 0.317 0.000 1.070 62 S HN 0.196 nan 8.310 nan 0.000 0.480 63 I N 2.996 123.601 120.570 0.057 0.000 2.352 63 I HA 0.309 4.479 4.170 0.000 0.000 0.290 63 I C 0.947 177.274 176.117 0.349 0.000 1.036 63 I CA -0.070 61.265 61.300 0.059 0.000 1.336 63 I CB 0.453 38.374 38.000 -0.132 0.000 1.407 63 I HN 1.032 nan 8.210 nan 0.000 0.497 64 H N 1.745 120.928 119.070 0.189 0.000 3.360 64 H HA 0.434 4.990 4.556 0.000 0.000 0.262 64 H C -0.598 174.788 175.328 0.097 0.000 1.149 64 H CA -0.437 55.726 56.048 0.190 0.000 1.181 64 H CB 0.538 30.275 29.762 -0.042 0.000 1.564 64 H HN 0.369 nan 8.280 nan 0.000 0.565 65 D N 0.601 120.844 120.400 -0.261 0.000 2.470 65 D HA 0.201 4.841 4.640 0.000 0.000 0.233 65 D C -2.207 174.031 176.300 -0.104 0.000 1.372 65 D CA -2.224 51.636 54.000 -0.233 0.000 0.994 65 D CB 1.998 42.518 40.800 -0.467 0.000 1.377 65 D HN -0.060 nan 8.370 nan 0.000 0.586 66 P HA -0.105 nan 4.420 nan 0.000 0.218 66 P C 1.513 178.827 177.300 0.023 0.000 1.149 66 P CA 0.393 63.510 63.100 0.028 0.000 0.817 66 P CB 0.478 32.203 31.700 0.042 0.000 0.785 67 V N 0.573 120.506 119.914 0.030 0.000 2.237 67 V HA -0.241 3.879 4.120 0.000 0.000 0.245 67 V C 2.528 178.680 176.094 0.097 0.000 1.046 67 V CA 2.376 64.722 62.300 0.076 0.000 1.007 67 V CB -1.725 30.171 31.823 0.122 0.000 0.638 67 V HN 0.101 nan 8.190 nan 0.000 0.445 68 A N -0.267 122.569 122.820 0.027 0.000 2.019 68 A HA -0.076 4.244 4.320 0.000 0.000 0.219 68 A C 2.344 179.949 177.584 0.035 0.000 1.164 68 A CA 1.961 53.951 52.037 -0.079 0.000 0.644 68 A CB -0.642 18.041 19.000 -0.528 0.000 0.805 68 A HN 0.585 nan 8.150 nan 0.000 0.449 69 A N -0.475 122.352 122.820 0.012 0.000 1.929 69 A HA -0.082 4.238 4.320 0.000 0.000 0.216 69 A C 2.089 179.718 177.584 0.074 0.000 1.176 69 A CA 1.868 53.922 52.037 0.027 0.000 0.628 69 A CB -0.320 18.671 19.000 -0.015 0.000 0.816 69 A HN 0.477 nan 8.150 nan 0.000 0.444 70 K N -0.360 120.074 120.400 0.057 0.000 2.057 70 K HA -0.110 4.210 4.320 0.000 0.000 0.206 70 K C 2.091 178.713 176.600 0.038 0.000 1.050 70 K CA 1.387 57.700 56.287 0.044 0.000 0.935 70 K CB -0.105 32.416 32.500 0.034 0.000 0.715 70 K HN 0.632 nan 8.250 nan 0.000 0.439 71 E N -0.544 119.692 120.200 0.059 0.000 2.058 71 E HA -0.259 4.091 4.350 0.000 0.000 0.194 71 E C 1.850 178.424 176.600 -0.043 0.000 0.997 71 E CA 1.417 57.832 56.400 0.024 0.000 0.801 71 E CB -0.173 29.593 29.700 0.110 0.000 0.746 71 E HN 0.358 nan 8.360 nan 0.000 0.450 72 Y N 0.687 120.944 120.300 -0.072 0.000 2.097 72 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 72 Y C 2.179 178.016 175.900 -0.106 0.000 1.152 72 Y CA 2.033 60.081 58.100 -0.085 0.000 1.136 72 Y CB -0.531 37.944 38.460 0.026 0.000 0.975 72 Y HN 0.157 nan 8.280 nan 0.000 0.498 73 A N -0.472 122.435 122.820 0.145 0.000 1.892 73 A HA -0.285 4.035 4.320 0.000 0.000 0.218 73 A C 2.207 179.759 177.584 -0.054 0.000 1.188 73 A CA 2.749 54.830 52.037 0.073 0.000 0.631 73 A CB -1.484 17.555 19.000 0.066 0.000 0.822 73 A HN 0.555 nan 8.150 nan 0.000 0.447 74 T N -0.300 114.196 114.554 -0.097 0.000 2.652 74 T HA -0.184 4.166 4.350 0.000 0.000 0.267 74 T C 2.028 176.593 174.700 -0.225 0.000 1.039 74 T CA 1.572 63.594 62.100 -0.131 0.000 1.153 74 T CB -0.307 68.485 68.868 -0.127 0.000 0.863 74 T HN 0.534 nan 8.240 nan 0.000 0.428 75 R N 0.386 120.630 120.500 -0.426 0.000 2.091 75 R HA 0.022 4.362 4.340 0.000 0.000 0.238 75 R C 2.512 178.555 176.300 -0.429 0.000 1.136 75 R CA 1.081 56.758 56.100 -0.705 0.000 0.959 75 R CB -0.520 28.832 30.300 -1.580 0.000 0.856 75 R HN 0.319 nan 8.270 nan 0.000 0.437 76 L N 0.599 121.642 121.223 -0.299 0.000 2.109 76 L HA -0.115 4.225 4.340 0.000 0.000 0.207 76 L C 2.195 179.083 176.870 0.030 0.000 1.086 76 L CA 0.678 55.548 54.840 0.051 0.000 0.760 76 L CB -0.184 41.911 42.059 0.060 0.000 0.910 76 L HN 0.226 nan 8.230 nan 0.000 0.437 77 L N 0.293 121.502 121.223 -0.022 0.000 2.083 77 L HA -0.143 4.197 4.340 0.000 0.000 0.209 77 L C 2.566 179.434 176.870 -0.003 0.000 1.083 77 L CA 2.046 56.883 54.840 -0.005 0.000 0.752 77 L CB -0.864 41.184 42.059 -0.018 0.000 0.899 77 L HN 0.179 nan 8.230 nan 0.000 0.433 78 A N -0.627 122.181 122.820 -0.019 0.000 1.851 78 A HA -0.208 4.112 4.320 0.000 0.000 0.216 78 A C 2.195 179.796 177.584 0.028 0.000 1.195 78 A CA 2.003 54.035 52.037 -0.007 0.000 0.622 78 A CB -1.075 17.907 19.000 -0.029 0.000 0.831 78 A HN 0.409 nan 8.150 nan 0.000 0.444 79 L N -0.103 121.161 121.223 0.069 0.000 2.127 79 L HA -0.141 4.199 4.340 0.000 0.000 0.211 79 L C 2.553 179.452 176.870 0.047 0.000 1.089 79 L CA 2.159 57.049 54.840 0.083 0.000 0.757 79 L CB -0.806 41.345 42.059 0.153 0.000 0.899 79 L HN 0.555 nan 8.230 nan 0.000 0.434 80 R N -0.765 119.761 120.500 0.042 0.000 2.073 80 R HA -0.169 4.171 4.340 0.000 0.000 0.234 80 R C 2.167 178.481 176.300 0.023 0.000 1.134 80 R CA 1.496 57.614 56.100 0.029 0.000 0.952 80 R CB -0.197 30.122 30.300 0.030 0.000 0.850 80 R HN 0.331 nan 8.270 nan 0.000 0.433 81 E N 0.376 120.586 120.200 0.017 0.000 2.152 81 E HA -0.183 4.167 4.350 0.000 0.000 0.192 81 E C 1.678 178.286 176.600 0.013 0.000 0.983 81 E CA 0.825 57.231 56.400 0.011 0.000 0.818 81 E CB 0.128 29.829 29.700 0.003 0.000 0.758 81 E HN 0.455 nan 8.360 nan 0.000 0.467 82 E N 0.305 120.515 120.200 0.017 0.000 2.028 82 E HA -0.125 4.225 4.350 0.000 0.000 0.191 82 E C 1.968 178.576 176.600 0.014 0.000 0.988 82 E CA 0.729 57.138 56.400 0.016 0.000 0.799 82 E CB 0.075 29.788 29.700 0.023 0.000 0.755 82 E HN 0.201 nan 8.360 nan 0.000 0.447 83 L N 1.287 122.519 121.223 0.014 0.000 2.591 83 L HA 0.018 4.358 4.340 0.000 0.000 0.228 83 L C 2.180 179.056 176.870 0.010 0.000 1.133 83 L CA 0.189 55.034 54.840 0.009 0.000 0.880 83 L CB -0.279 41.782 42.059 0.003 0.000 1.033 83 L HN 0.131 nan 8.230 nan 0.000 0.450 84 K N -0.467 119.943 120.400 0.017 0.000 2.304 84 K HA -0.267 4.054 4.320 0.000 0.000 0.204 84 K C 0.878 177.493 176.600 0.024 0.000 1.044 84 K CA 2.042 58.344 56.287 0.026 0.000 0.932 84 K CB -0.232 32.287 32.500 0.032 0.000 0.735 84 K HN 0.193 nan 8.250 nan 0.000 0.468 85 D N 0.555 120.965 120.400 0.017 0.000 2.249 85 D HA -0.031 4.609 4.640 0.000 0.000 0.205 85 D C 1.035 177.340 176.300 0.009 0.000 0.962 85 D CA 0.827 54.837 54.000 0.015 0.000 0.860 85 D CB 0.325 41.132 40.800 0.013 0.000 0.955 85 D HN 0.395 nan 8.370 nan 0.000 0.505 86 E N -0.965 119.238 120.200 0.004 0.000 2.413 86 E HA 0.290 4.640 4.350 0.000 0.000 0.203 86 E C -0.127 176.468 176.600 -0.008 0.000 0.957 86 E CA 0.179 56.578 56.400 -0.001 0.000 0.950 86 E CB 0.956 30.654 29.700 -0.002 0.000 0.957 86 E HN 0.128 nan 8.360 nan 0.000 0.497 87 L N 0.734 121.952 121.223 -0.008 0.000 2.408 87 L HA 0.517 4.857 4.340 0.000 0.000 0.268 87 L C -0.735 176.126 176.870 -0.015 0.000 0.986 87 L CA -1.083 53.745 54.840 -0.021 0.000 0.820 87 L CB 2.229 44.272 42.059 -0.027 0.000 1.303 87 L HN -0.167 nan 8.230 nan 0.000 0.411 88 E N 3.281 123.463 120.200 -0.031 0.000 2.035 88 E HA 0.446 4.796 4.350 0.000 0.000 0.271 88 E C -1.101 175.472 176.600 -0.046 0.000 0.953 88 E CA -0.112 56.276 56.400 -0.020 0.000 0.777 88 E CB 0.719 30.402 29.700 -0.029 0.000 1.104 88 E HN 0.410 nan 8.360 nan 0.000 0.408 89 I N 4.799 125.356 120.570 -0.022 0.000 2.331 89 I HA 0.303 4.473 4.170 0.000 0.000 0.292 89 I C -0.650 175.456 176.117 -0.018 0.000 0.998 89 I CA -0.912 60.367 61.300 -0.034 0.000 1.267 89 I CB 1.354 39.348 38.000 -0.009 0.000 1.386 89 I HN 0.275 nan 8.210 nan 0.000 0.476 90 V N 7.168 127.050 119.914 -0.054 0.000 2.604 90 V HA 0.389 4.509 4.120 0.000 0.000 0.305 90 V C -0.068 176.012 176.094 -0.024 0.000 1.043 90 V CA -0.712 61.570 62.300 -0.030 0.000 0.888 90 V CB 2.065 33.843 31.823 -0.075 0.000 0.995 90 V HN 0.689 nan 8.190 nan 0.000 0.429 91 M N 4.063 123.677 119.600 0.023 0.000 2.233 91 M HA 0.475 4.955 4.480 0.000 0.000 0.355 91 M C 0.178 176.473 176.300 -0.008 0.000 1.191 91 M CA -0.487 54.831 55.300 0.030 0.000 1.101 91 M CB 0.717 33.362 32.600 0.075 0.000 1.592 91 M HN 0.562 nan 8.290 nan 0.000 0.461 92 R N 3.622 124.068 120.500 -0.091 0.000 2.387 92 R HA 0.188 4.529 4.340 0.000 0.000 0.321 92 R C -0.963 175.256 176.300 -0.136 0.000 1.174 92 R CA -0.107 55.912 56.100 -0.135 0.000 1.002 92 R CB -0.353 29.672 30.300 -0.459 0.000 1.028 92 R HN 0.486 nan 8.270 nan 0.000 0.482 93 V N 5.420 125.320 119.914 -0.023 0.000 2.192 93 V HA 0.110 4.230 4.120 0.000 0.000 0.264 93 V C -0.697 175.170 176.094 -0.377 0.000 1.155 93 V CA -0.697 61.428 62.300 -0.292 0.000 1.005 93 V CB -0.316 31.325 31.823 -0.303 0.000 1.201 93 V HN 0.511 nan 8.190 nan 0.000 0.468 94 Y N 2.611 122.598 120.300 -0.523 0.000 2.504 94 Y HA 0.406 4.957 4.550 0.000 0.000 0.351 94 Y C 0.868 176.535 175.900 -0.389 0.000 0.988 94 Y CA -1.383 56.482 58.100 -0.392 0.000 1.239 94 Y CB 0.324 38.661 38.460 -0.205 0.000 1.128 94 Y HN 0.475 nan 8.280 nan 0.000 0.525 95 F N 0.534 120.458 119.950 -0.044 0.000 2.664 95 F HA 0.069 4.596 4.527 0.000 0.000 0.296 95 F C 0.613 176.302 175.800 -0.186 0.000 1.125 95 F CA 0.063 58.002 58.000 -0.102 0.000 1.444 95 F CB 0.521 39.445 39.000 -0.128 0.000 1.114 95 F HN 0.339 nan 8.300 nan 0.000 0.576 96 E N 0.621 120.795 120.200 -0.043 0.000 2.256 96 E HA 0.416 4.767 4.350 0.000 0.000 0.268 96 E C -1.133 175.394 176.600 -0.122 0.000 0.877 96 E CA -1.107 55.214 56.400 -0.132 0.000 0.757 96 E CB 2.108 31.734 29.700 -0.124 0.000 1.183 96 E HN -0.190 nan 8.360 nan 0.000 0.418 97 K N 2.872 123.188 120.400 -0.141 0.000 2.323 97 K HA 0.399 4.719 4.320 0.000 0.000 0.259 97 K C -2.539 174.029 176.600 -0.055 0.000 0.947 97 K CA -2.482 53.766 56.287 -0.064 0.000 0.819 97 K CB 2.015 34.485 32.500 -0.049 0.000 1.109 97 K HN 0.479 nan 8.250 nan 0.000 0.429 98 P HA 0.243 nan 4.420 nan 0.000 0.287 98 P C -0.415 176.889 177.300 0.007 0.000 1.307 98 P CA -0.528 62.559 63.100 -0.022 0.000 0.777 98 P CB 0.742 32.419 31.700 -0.039 0.000 0.883 99 R N 2.000 122.507 120.500 0.012 0.000 2.459 99 R HA 0.216 4.556 4.340 0.000 0.000 0.281 99 R C 1.779 178.096 176.300 0.029 0.000 1.050 99 R CA -0.163 55.957 56.100 0.034 0.000 1.055 99 R CB 0.218 30.544 30.300 0.044 0.000 1.045 99 R HN 0.504 nan 8.270 nan 0.000 0.495 100 T N -2.260 112.316 114.554 0.037 0.000 2.867 100 T HA -0.130 4.220 4.350 0.000 0.000 0.268 100 T C 1.290 176.006 174.700 0.028 0.000 1.057 100 T CA 1.830 63.948 62.100 0.030 0.000 1.136 100 T CB 0.020 68.909 68.868 0.035 0.000 0.874 100 T HN 0.679 nan 8.240 nan 0.000 0.466 101 T N 0.025 114.599 114.554 0.033 0.000 3.349 101 T HA 0.508 4.858 4.350 0.000 0.000 0.169 101 T C 0.416 175.137 174.700 0.035 0.000 0.938 101 T CA 0.196 62.314 62.100 0.030 0.000 1.017 101 T CB 0.081 68.968 68.868 0.031 0.000 1.476 101 T HN 0.503 nan 8.240 nan 0.000 0.327 102 V N -0.552 119.390 119.914 0.046 0.000 3.019 102 V HA 0.986 5.106 4.120 0.000 0.000 0.317 102 V C 0.164 176.307 176.094 0.082 0.000 1.094 102 V CA -0.097 62.239 62.300 0.060 0.000 1.000 102 V CB 0.824 32.685 31.823 0.063 0.000 1.060 102 V HN 1.480 nan 8.190 nan 0.000 0.443 103 G N 0.099 108.965 108.800 0.111 0.000 2.341 103 G HA2 0.275 4.235 3.960 0.000 0.000 0.293 103 G HA3 0.275 4.235 3.960 0.000 0.000 0.293 103 G C -2.108 172.924 174.900 0.219 0.000 1.298 103 G CA -0.409 44.786 45.100 0.158 0.000 0.868 103 G HN 1.606 nan 8.290 nan 0.000 0.540 104 W N 1.483 122.814 121.300 0.052 0.000 2.303 104 W HA 0.625 5.285 4.660 0.000 0.000 0.318 104 W C 0.918 177.477 176.519 0.066 0.000 1.362 104 W CA -0.221 57.160 57.345 0.061 0.000 1.234 104 W CB 0.867 30.339 29.460 0.020 0.000 1.248 104 W HN 0.423 nan 8.180 nan 0.000 0.546 105 K N 5.309 125.465 120.400 -0.406 0.000 2.437 105 K HA 0.381 4.701 4.320 0.000 0.000 0.198 105 K C 0.456 176.624 176.600 -0.719 0.000 1.024 105 K CA 0.492 56.539 56.287 -0.400 0.000 1.148 105 K CB -0.004 32.376 32.500 -0.201 0.000 0.860 105 K HN 0.746 nan 8.250 nan 0.000 0.515 106 G N 0.507 108.308 108.800 -1.664 0.000 2.440 106 G HA2 -0.192 3.769 3.960 0.000 0.000 0.684 106 G HA3 -0.192 3.769 3.960 0.000 0.000 0.684 106 G C -0.075 174.253 174.900 -0.954 0.000 1.309 106 G CA -0.731 43.544 45.100 -1.375 0.000 0.931 106 G HN 0.090 nan 8.290 nan 0.000 0.612 107 L N 0.297 121.398 121.223 -0.203 0.000 2.083 107 L HA 0.115 4.455 4.340 0.000 0.000 0.209 107 L C 2.793 179.653 176.870 -0.017 0.000 1.083 107 L CA 1.924 56.864 54.840 0.167 0.000 0.752 107 L CB -0.358 41.917 42.059 0.359 0.000 0.899 107 L HN 0.652 nan 8.230 nan 0.000 0.433 108 I N -0.269 120.235 120.570 -0.110 0.000 2.202 108 I HA -0.308 3.862 4.170 0.000 0.000 0.242 108 I C 2.376 178.413 176.117 -0.133 0.000 1.091 108 I CA 1.639 62.833 61.300 -0.177 0.000 1.368 108 I CB -0.606 37.263 38.000 -0.218 0.000 1.058 108 I HN 0.470 nan 8.210 nan 0.000 0.410 109 N N 0.369 118.987 118.700 -0.137 0.000 2.142 109 N HA -0.180 4.561 4.740 0.000 0.000 0.186 109 N C 0.197 175.762 175.510 0.093 0.000 1.023 109 N CA 1.407 54.431 53.050 -0.044 0.000 0.852 109 N CB 0.269 38.698 38.487 -0.097 0.000 0.998 109 N HN 0.189 nan 8.380 nan 0.000 0.424 110 D N -0.574 119.833 120.400 0.012 0.000 2.586 110 D HA 0.240 4.880 4.640 0.000 0.000 0.254 110 D C -1.941 174.472 176.300 0.187 0.000 1.248 110 D CA -1.623 52.424 54.000 0.079 0.000 0.843 110 D CB 1.338 42.191 40.800 0.089 0.000 1.332 110 D HN 0.080 nan 8.370 nan 0.000 0.523 111 P HA -0.143 nan 4.420 nan 0.000 0.217 111 P C 0.599 177.872 177.300 -0.045 0.000 1.150 111 P CA 1.160 64.226 63.100 -0.057 0.000 0.832 111 P CB 0.091 31.624 31.700 -0.279 0.000 0.787 112 H N -1.059 118.070 119.070 0.098 0.000 2.536 112 H HA 0.296 4.852 4.556 0.000 0.000 0.276 112 H C 1.049 176.374 175.328 -0.005 0.000 1.019 112 H CA -0.245 55.825 56.048 0.036 0.000 1.159 112 H CB -0.835 28.927 29.762 -0.000 0.000 1.373 112 H HN -0.112 nan 8.280 nan 0.000 0.584 113 M N 0.920 120.571 119.600 0.084 0.000 2.717 113 M HA -0.267 4.213 4.480 0.000 0.000 0.163 113 M C -0.479 175.768 176.300 -0.090 0.000 0.650 113 M CA 1.116 56.353 55.300 -0.105 0.000 0.525 113 M CB -0.951 31.446 32.600 -0.339 0.000 1.925 113 M HN 0.475 nan 8.290 nan 0.000 0.502 114 D N -0.468 119.905 120.400 -0.045 0.000 2.228 114 D HA 0.230 4.870 4.640 0.000 0.000 0.247 114 D C -0.279 175.924 176.300 -0.162 0.000 0.995 114 D CA -0.618 53.341 54.000 -0.069 0.000 0.903 114 D CB 0.575 41.353 40.800 -0.035 0.000 1.205 114 D HN 0.057 nan 8.370 nan 0.000 0.459 115 N N 0.572 119.138 118.700 -0.223 0.000 3.178 115 N HA 0.010 4.750 4.740 0.000 0.000 0.300 115 N C 0.601 175.750 175.510 -0.601 0.000 1.242 115 N CA 0.040 52.737 53.050 -0.589 0.000 1.192 115 N CB 0.337 38.652 38.487 -0.286 0.000 1.463 115 N HN 0.433 nan 8.380 nan 0.000 0.539 116 S N -0.378 115.046 115.700 -0.460 0.000 2.492 116 S HA 0.093 4.563 4.470 0.000 0.000 0.218 116 S C 0.585 175.165 174.600 -0.034 0.000 1.016 116 S CA -0.350 57.771 58.200 -0.132 0.000 0.916 116 S CB -0.384 62.834 63.200 0.030 0.000 0.791 116 S HN 0.418 nan 8.310 nan 0.000 0.513 117 F N 1.967 121.954 119.950 0.062 0.000 3.004 117 F HA -0.154 4.373 4.527 0.000 0.000 0.264 117 F C 0.428 176.225 175.800 -0.005 0.000 0.979 117 F CA 0.097 58.107 58.000 0.016 0.000 0.896 117 F CB -1.881 37.126 39.000 0.010 0.000 0.813 117 F HN 0.249 nan 8.300 nan 0.000 0.804 118 Q N 1.061 120.899 119.800 0.065 0.000 3.141 118 Q HA 0.179 4.519 4.340 0.000 0.000 0.304 118 Q C 1.721 177.710 176.000 -0.018 0.000 1.305 118 Q CA 0.183 56.007 55.803 0.035 0.000 0.929 118 Q CB -0.243 28.515 28.738 0.034 0.000 1.701 118 Q HN 0.717 nan 8.270 nan 0.000 0.483 119 I N -0.339 120.234 120.570 0.005 0.000 2.399 119 I HA -0.337 3.833 4.170 0.000 0.000 0.254 119 I C 1.726 177.786 176.117 -0.097 0.000 1.146 119 I CA 0.764 62.030 61.300 -0.056 0.000 1.412 119 I CB -0.127 37.844 38.000 -0.049 0.000 1.076 119 I HN 0.353 nan 8.210 nan 0.000 0.432 120 N N 0.782 119.451 118.700 -0.052 0.000 2.142 120 N HA -0.157 4.583 4.740 0.000 0.000 0.186 120 N C 1.425 176.911 175.510 -0.039 0.000 1.023 120 N CA 1.323 54.344 53.050 -0.047 0.000 0.852 120 N CB -0.246 38.239 38.487 -0.003 0.000 0.998 120 N HN 0.362 nan 8.380 nan 0.000 0.424 121 D N 0.517 120.904 120.400 -0.023 0.000 2.097 121 D HA -0.072 4.568 4.640 0.000 0.000 0.195 121 D C 1.952 178.208 176.300 -0.073 0.000 0.989 121 D CA 0.996 54.989 54.000 -0.013 0.000 0.827 121 D CB -0.592 40.215 40.800 0.011 0.000 0.966 121 D HN 0.279 nan 8.370 nan 0.000 0.456 122 G N 1.016 109.741 108.800 -0.125 0.000 2.469 122 G HA2 -0.245 3.716 3.960 0.000 0.000 0.219 122 G HA3 -0.245 3.716 3.960 0.000 0.000 0.219 122 G C 1.816 176.577 174.900 -0.232 0.000 1.150 122 G CA 0.483 45.483 45.100 -0.167 0.000 0.763 122 G HN 0.257 nan 8.290 nan 0.000 0.561 123 L N -0.607 120.478 121.223 -0.229 0.000 2.109 123 L HA 0.044 4.384 4.340 0.000 0.000 0.207 123 L C 3.191 179.966 176.870 -0.159 0.000 1.086 123 L CA 0.734 55.405 54.840 -0.282 0.000 0.760 123 L CB -0.244 41.597 42.059 -0.365 0.000 0.910 123 L HN 0.140 nan 8.230 nan 0.000 0.437 124 R N 0.075 120.556 120.500 -0.032 0.000 2.070 124 R HA -0.132 4.208 4.340 0.000 0.000 0.233 124 R C 2.283 178.546 176.300 -0.061 0.000 1.137 124 R CA 1.481 57.668 56.100 0.144 0.000 0.945 124 R CB -0.435 29.991 30.300 0.209 0.000 0.845 124 R HN 0.248 nan 8.270 nan 0.000 0.430 125 I N 0.648 121.159 120.570 -0.098 0.000 2.118 125 I HA -0.326 3.844 4.170 0.000 0.000 0.241 125 I C 2.625 178.587 176.117 -0.258 0.000 1.070 125 I CA 1.528 62.745 61.300 -0.137 0.000 1.327 125 I CB -0.470 37.484 38.000 -0.076 0.000 1.034 125 I HN 0.254 nan 8.210 nan 0.000 0.405 126 A N 0.739 123.301 122.820 -0.431 0.000 1.902 126 A HA -0.248 4.073 4.320 0.000 0.000 0.217 126 A C 2.413 179.665 177.584 -0.554 0.000 1.181 126 A CA 1.975 53.479 52.037 -0.888 0.000 0.623 126 A CB -0.634 17.502 19.000 -1.439 0.000 0.818 126 A HN 0.421 nan 8.150 nan 0.000 0.443 127 R N -0.602 119.672 120.500 -0.377 0.000 2.090 127 R HA -0.072 4.268 4.340 0.000 0.000 0.228 127 R C 2.223 178.294 176.300 -0.382 0.000 1.110 127 R CA 1.483 57.439 56.100 -0.240 0.000 0.973 127 R CB -0.202 30.068 30.300 -0.050 0.000 0.869 127 R HN 0.307 nan 8.270 nan 0.000 0.440 128 K N 0.763 120.746 120.400 -0.695 0.000 2.009 128 K HA -0.179 4.141 4.320 0.000 0.000 0.210 128 K C 2.037 178.455 176.600 -0.304 0.000 1.049 128 K CA 1.550 57.375 56.287 -0.769 0.000 0.929 128 K CB -0.465 31.591 32.500 -0.740 0.000 0.714 128 K HN 0.216 nan 8.250 nan 0.000 0.440 129 L N 1.506 122.630 121.223 -0.166 0.000 2.012 129 L HA -0.193 4.147 4.340 0.000 0.000 0.210 129 L C 2.352 179.252 176.870 0.050 0.000 1.073 129 L CA 1.453 56.291 54.840 -0.005 0.000 0.748 129 L CB -0.806 41.325 42.059 0.120 0.000 0.891 129 L HN 0.171 nan 8.230 nan 0.000 0.431 130 L N -1.152 120.133 121.223 0.104 0.000 2.079 130 L HA -0.183 4.158 4.340 0.000 0.000 0.210 130 L C 2.293 179.191 176.870 0.047 0.000 1.081 130 L CA 1.695 56.611 54.840 0.126 0.000 0.752 130 L CB -0.785 41.388 42.059 0.191 0.000 0.896 130 L HN 0.423 nan 8.230 nan 0.000 0.433 131 L N -0.706 120.508 121.223 -0.015 0.000 2.005 131 L HA -0.183 4.157 4.340 0.000 0.000 0.207 131 L C 2.084 178.954 176.870 -0.000 0.000 1.072 131 L CA 1.864 56.698 54.840 -0.010 0.000 0.744 131 L CB -1.006 41.024 42.059 -0.049 0.000 0.895 131 L HN 0.277 nan 8.230 nan 0.000 0.433 132 D N -0.151 120.237 120.400 -0.020 0.000 2.104 132 D HA -0.221 4.419 4.640 0.000 0.000 0.194 132 D C 2.354 178.662 176.300 0.013 0.000 0.994 132 D CA 2.007 56.005 54.000 -0.004 0.000 0.830 132 D CB -0.245 40.547 40.800 -0.013 0.000 0.959 132 D HN 0.433 nan 8.370 nan 0.000 0.452 133 I N 0.985 121.569 120.570 0.024 0.000 2.208 133 I HA -0.249 3.921 4.170 0.000 0.000 0.245 133 I C 2.144 178.283 176.117 0.036 0.000 1.097 133 I CA 0.875 62.195 61.300 0.033 0.000 1.363 133 I CB -0.224 37.803 38.000 0.045 0.000 1.051 133 I HN 0.022 nan 8.210 nan 0.000 0.413 134 N N 0.534 119.259 118.700 0.041 0.000 2.216 134 N HA -0.195 4.546 4.740 0.000 0.000 0.183 134 N C 1.494 177.025 175.510 0.035 0.000 1.017 134 N CA 1.525 54.602 53.050 0.046 0.000 0.861 134 N CB -0.193 38.328 38.487 0.057 0.000 0.986 134 N HN 0.389 nan 8.380 nan 0.000 0.428 135 D N 0.448 120.865 120.400 0.028 0.000 2.178 135 D HA -0.089 4.551 4.640 0.000 0.000 0.202 135 D C 1.948 178.257 176.300 0.014 0.000 0.974 135 D CA 1.109 55.122 54.000 0.022 0.000 0.841 135 D CB -0.002 40.811 40.800 0.022 0.000 0.953 135 D HN 0.146 nan 8.370 nan 0.000 0.478 136 S N -1.305 114.403 115.700 0.012 0.000 2.474 136 S HA 0.105 4.576 4.470 0.000 0.000 0.235 136 S C 1.793 176.394 174.600 0.002 0.000 0.997 136 S CA 1.016 59.219 58.200 0.005 0.000 0.949 136 S CB -0.095 63.106 63.200 0.003 0.000 0.766 136 S HN 0.533 nan 8.310 nan 0.000 0.517 137 G N -0.117 108.688 108.800 0.009 0.000 2.168 137 G HA2 -0.146 3.814 3.960 0.000 0.000 0.197 137 G HA3 -0.146 3.814 3.960 0.000 0.000 0.197 137 G C -0.381 174.529 174.900 0.017 0.000 0.997 137 G CA -0.026 45.075 45.100 0.003 0.000 0.658 137 G HN 0.710 nan 8.290 nan 0.000 0.513 138 L N 2.116 123.357 121.223 0.029 0.000 2.272 138 L HA 0.754 5.094 4.340 0.000 0.000 0.289 138 L C -2.120 174.784 176.870 0.057 0.000 1.032 138 L CA -2.542 52.323 54.840 0.041 0.000 0.810 138 L CB 0.990 43.073 42.059 0.040 0.000 1.205 138 L HN -0.097 nan 8.230 nan 0.000 0.422 139 P HA 0.394 nan 4.420 nan 0.000 0.272 139 P C -1.415 175.933 177.300 0.080 0.000 1.230 139 P CA -0.363 62.788 63.100 0.085 0.000 0.788 139 P CB 0.876 32.635 31.700 0.097 0.000 0.949 140 A N 0.926 123.806 122.820 0.100 0.000 2.384 140 A HA 0.830 5.150 4.320 0.000 0.000 0.312 140 A C -1.126 176.554 177.584 0.159 0.000 1.113 140 A CA -0.649 51.448 52.037 0.100 0.000 0.779 140 A CB 1.416 20.465 19.000 0.082 0.000 1.307 140 A HN 0.509 nan 8.150 nan 0.000 0.436 141 A N 0.144 123.074 122.820 0.183 0.000 2.414 141 A HA 0.891 5.212 4.320 0.000 0.000 0.306 141 A C -0.037 177.691 177.584 0.240 0.000 1.054 141 A CA -0.006 52.236 52.037 0.341 0.000 0.724 141 A CB 1.574 20.836 19.000 0.437 0.000 1.267 141 A HN 2.098 nan 8.150 nan 0.000 0.418 142 G N 0.042 108.837 108.800 -0.009 0.000 2.672 142 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 142 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 142 G C -1.211 173.163 174.900 -0.876 0.000 1.375 142 G CA -0.485 44.270 45.100 -0.577 0.000 0.890 142 G HN 0.837 nan 8.290 nan 0.000 0.476 143 E N 0.099 119.539 120.200 -1.267 0.000 2.227 143 E HA 0.432 4.782 4.350 0.000 0.000 0.282 143 E C -1.105 175.152 176.600 -0.571 0.000 1.015 143 E CA -0.595 55.356 56.400 -0.748 0.000 0.823 143 E CB 0.659 29.990 29.700 -0.614 0.000 1.081 143 E HN 0.186 nan 8.360 nan 0.000 0.396 144 F N 5.699 125.480 119.950 -0.281 0.000 2.334 144 F HA 0.174 4.702 4.527 0.000 0.000 0.365 144 F C 0.579 176.318 175.800 -0.102 0.000 1.124 144 F CA -0.495 57.411 58.000 -0.157 0.000 1.166 144 F CB 0.874 39.792 39.000 -0.136 0.000 1.355 144 F HN 0.546 nan 8.300 nan 0.000 0.532 145 L N 1.227 122.465 121.223 0.025 0.000 2.356 145 L HA 0.237 4.577 4.340 0.000 0.000 0.193 145 L C 0.759 177.737 176.870 0.179 0.000 1.087 145 L CA 1.090 55.951 54.840 0.035 0.000 0.817 145 L CB -0.161 41.864 42.059 -0.056 0.000 1.035 145 L HN 0.362 nan 8.230 nan 0.000 0.482 146 D N -0.596 119.857 120.400 0.088 0.000 2.313 146 D HA 0.068 4.708 4.640 0.000 0.000 0.247 146 D C 0.881 177.240 176.300 0.099 0.000 1.094 146 D CA -0.270 53.775 54.000 0.075 0.000 0.925 146 D CB 1.452 42.263 40.800 0.018 0.000 1.188 146 D HN 0.093 nan 8.370 nan 0.000 0.430 147 M N 2.758 122.393 119.600 0.058 0.000 2.435 147 M HA 0.060 4.540 4.480 0.000 0.000 0.265 147 M C 1.887 178.238 176.300 0.085 0.000 1.104 147 M CA 0.517 55.844 55.300 0.046 0.000 1.140 147 M CB -0.351 32.245 32.600 -0.007 0.000 1.372 147 M HN 0.482 nan 8.290 nan 0.000 0.456 148 I N 0.127 120.752 120.570 0.092 0.000 2.494 148 I HA -0.158 4.012 4.170 0.000 0.000 0.250 148 I C 2.354 178.611 176.117 0.235 0.000 1.112 148 I CA 1.389 62.772 61.300 0.138 0.000 1.438 148 I CB -0.470 37.602 38.000 0.121 0.000 1.111 148 I HN 0.304 nan 8.210 nan 0.000 0.431 149 T N -0.962 113.700 114.554 0.181 0.000 2.881 149 T HA -0.062 4.288 4.350 0.000 0.000 0.270 149 T C -0.506 174.374 174.700 0.300 0.000 1.068 149 T CA 0.688 62.914 62.100 0.211 0.000 1.131 149 T CB -1.779 67.085 68.868 -0.006 0.000 0.871 149 T HN 0.127 nan 8.240 nan 0.000 0.479 150 P HA -0.133 nan 4.420 nan 0.000 0.218 150 P C 1.862 179.288 177.300 0.209 0.000 1.150 150 P CA 1.173 64.456 63.100 0.305 0.000 0.841 150 P CB -0.168 31.709 31.700 0.295 0.000 0.784 151 Q N -2.142 117.729 119.800 0.119 0.000 2.224 151 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 151 Q C 1.823 177.756 176.000 -0.112 0.000 0.970 151 Q CA 1.444 57.209 55.803 -0.062 0.000 0.865 151 Q CB -0.696 27.909 28.738 -0.222 0.000 0.922 151 Q HN 0.488 nan 8.270 nan 0.000 0.445 152 Y N -1.149 119.143 120.300 -0.012 0.000 2.519 152 Y HA -0.048 4.502 4.550 0.000 0.000 0.287 152 Y C 1.573 177.469 175.900 -0.007 0.000 1.128 152 Y CA 0.458 58.542 58.100 -0.027 0.000 1.282 152 Y CB 0.402 38.834 38.460 -0.047 0.000 1.027 152 Y HN 0.007 nan 8.280 nan 0.000 0.551 153 L N -2.295 119.036 121.223 0.180 0.000 3.017 153 L HA 0.365 4.705 4.340 0.000 0.000 0.265 153 L C 2.126 179.089 176.870 0.156 0.000 1.128 153 L CA 0.522 55.443 54.840 0.135 0.000 0.984 153 L CB -0.865 41.252 42.059 0.097 0.000 1.464 153 L HN -0.009 nan 8.230 nan 0.000 0.556 154 A N 0.612 123.555 122.820 0.204 0.000 2.024 154 A HA -0.211 4.109 4.320 0.000 0.000 0.220 154 A C 1.807 179.488 177.584 0.163 0.000 1.164 154 A CA 1.902 54.092 52.037 0.255 0.000 0.643 154 A CB -0.593 18.542 19.000 0.225 0.000 0.806 154 A HN 0.593 nan 8.150 nan 0.000 0.451 155 D N 0.046 120.510 120.400 0.108 0.000 2.310 155 D HA -0.099 4.541 4.640 0.000 0.000 0.212 155 D C 1.210 177.565 176.300 0.092 0.000 0.965 155 D CA 0.719 54.768 54.000 0.081 0.000 0.879 155 D CB -0.388 40.443 40.800 0.053 0.000 0.921 155 D HN 0.489 nan 8.370 nan 0.000 0.510 156 L N -0.400 120.886 121.223 0.106 0.000 2.791 156 L HA 0.241 4.581 4.340 0.000 0.000 0.239 156 L C 0.340 177.287 176.870 0.127 0.000 1.203 156 L CA -0.163 54.740 54.840 0.105 0.000 1.002 156 L CB 0.045 42.161 42.059 0.095 0.000 1.295 156 L HN -0.119 nan 8.230 nan 0.000 0.504 157 M N -0.987 118.707 119.600 0.156 0.000 2.393 157 M HA 0.295 4.776 4.480 0.000 0.000 0.316 157 M C 0.504 176.926 176.300 0.203 0.000 1.087 157 M CA 0.028 55.442 55.300 0.189 0.000 0.937 157 M CB 1.946 34.699 32.600 0.254 0.000 1.668 157 M HN -0.172 nan 8.290 nan 0.000 0.438 158 S N 1.335 117.169 115.700 0.224 0.000 2.523 158 S HA 0.179 4.649 4.470 0.000 0.000 0.217 158 S C -0.534 174.275 174.600 0.348 0.000 0.996 158 S CA -0.271 58.066 58.200 0.228 0.000 0.921 158 S CB 0.438 63.748 63.200 0.184 0.000 0.829 158 S HN 0.730 nan 8.310 nan 0.000 0.495 159 W N -0.175 121.200 121.300 0.124 0.000 3.645 159 W HA 0.527 5.187 4.660 0.000 0.000 0.285 159 W C -1.111 175.514 176.519 0.177 0.000 1.266 159 W CA -0.606 56.816 57.345 0.128 0.000 1.212 159 W CB 0.445 29.973 29.460 0.113 0.000 1.306 159 W HN -0.010 nan 8.180 nan 0.000 0.552 160 G N 1.874 110.502 108.800 -0.286 0.000 2.519 160 G HA2 0.831 4.791 3.960 0.000 0.000 0.307 160 G HA3 0.831 4.791 3.960 0.000 0.000 0.307 160 G C -1.737 172.553 174.900 -1.016 0.000 1.266 160 G CA -0.430 44.560 45.100 -0.183 0.000 0.970 160 G HN 0.984 nan 8.290 nan 0.000 0.481 161 A N 1.031 123.500 122.820 -0.584 0.000 2.374 161 A HA 0.786 5.106 4.320 0.000 0.000 0.317 161 A C -0.816 176.549 177.584 -0.365 0.000 1.094 161 A CA -0.607 51.088 52.037 -0.570 0.000 0.765 161 A CB 1.237 20.157 19.000 -0.133 0.000 1.268 161 A HN 0.528 nan 8.150 nan 0.000 0.438 162 I N 2.138 122.436 120.570 -0.453 0.000 2.378 162 I HA 0.388 4.558 4.170 0.000 0.000 0.291 162 I C 1.037 177.047 176.117 -0.179 0.000 0.992 162 I CA -0.173 60.936 61.300 -0.318 0.000 1.154 162 I CB 0.865 38.634 38.000 -0.386 0.000 1.315 162 I HN 0.793 nan 8.210 nan 0.000 0.448 163 G N 3.601 112.303 108.800 -0.163 0.000 2.606 163 G HA2 0.370 4.330 3.960 0.000 0.000 0.252 163 G HA3 0.370 4.330 3.960 0.000 0.000 0.252 163 G C 0.973 175.829 174.900 -0.072 0.000 1.206 163 G CA 0.189 45.224 45.100 -0.109 0.000 0.861 163 G HN 0.765 nan 8.290 nan 0.000 0.561 164 A N 0.590 123.375 122.820 -0.059 0.000 1.917 164 A HA -0.135 4.185 4.320 0.000 0.000 0.219 164 A C 2.349 179.913 177.584 -0.033 0.000 1.182 164 A CA 1.611 53.629 52.037 -0.031 0.000 0.633 164 A CB -0.297 18.680 19.000 -0.039 0.000 0.819 164 A HN 0.665 nan 8.150 nan 0.000 0.448 165 R N -0.771 119.697 120.500 -0.053 0.000 2.307 165 R HA -0.003 4.337 4.340 0.000 0.000 0.199 165 R C 1.001 177.262 176.300 -0.064 0.000 1.000 165 R CA 1.319 57.392 56.100 -0.046 0.000 1.023 165 R CB -0.132 30.142 30.300 -0.044 0.000 0.908 165 R HN 0.710 nan 8.270 nan 0.000 0.473 166 T N -5.510 108.976 114.554 -0.114 0.000 3.058 166 T HA 0.119 4.469 4.350 0.000 0.000 0.278 166 T C 1.377 176.046 174.700 -0.053 0.000 0.974 166 T CA -0.281 61.718 62.100 -0.170 0.000 0.893 166 T CB 0.664 69.158 68.868 -0.623 0.000 1.138 166 T HN -0.177 nan 8.240 nan 0.000 0.529 167 T N 2.342 116.910 114.554 0.023 0.000 2.833 167 T HA -0.058 4.292 4.350 0.000 0.000 0.269 167 T C 1.609 176.324 174.700 0.026 0.000 1.054 167 T CA 1.571 63.751 62.100 0.132 0.000 1.135 167 T CB -0.181 68.767 68.868 0.135 0.000 0.869 167 T HN 0.571 nan 8.240 nan 0.000 0.466 168 E N 0.780 120.982 120.200 0.005 0.000 2.371 168 E HA 0.039 4.389 4.350 0.000 0.000 0.194 168 E C 0.736 177.338 176.600 0.003 0.000 1.012 168 E CA -0.134 56.255 56.400 -0.019 0.000 0.860 168 E CB 0.151 29.843 29.700 -0.012 0.000 0.811 168 E HN 0.249 nan 8.360 nan 0.000 0.502 169 S N 0.671 116.405 115.700 0.056 0.000 2.488 169 S HA -0.041 4.429 4.470 0.000 0.000 0.278 169 S C 0.893 175.516 174.600 0.037 0.000 1.259 169 S CA -0.230 58.021 58.200 0.085 0.000 1.061 169 S CB 1.242 64.592 63.200 0.250 0.000 0.910 169 S HN 0.333 nan 8.310 nan 0.000 0.491 170 Q N 3.942 123.728 119.800 -0.023 0.000 2.135 170 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 170 Q C 1.749 177.647 176.000 -0.171 0.000 0.981 170 Q CA 1.868 57.628 55.803 -0.071 0.000 0.856 170 Q CB -0.151 28.560 28.738 -0.046 0.000 0.902 170 Q HN 0.797 nan 8.270 nan 0.000 0.425 171 V N 0.326 120.121 119.914 -0.198 0.000 2.324 171 V HA -0.311 3.809 4.120 0.000 0.000 0.250 171 V C 1.659 177.468 176.094 -0.476 0.000 1.060 171 V CA 2.417 64.503 62.300 -0.357 0.000 1.042 171 V CB -0.500 31.128 31.823 -0.326 0.000 0.650 171 V HN 0.500 nan 8.190 nan 0.000 0.450 172 H N -0.507 118.478 119.070 -0.141 0.000 2.343 172 H HA -0.008 4.548 4.556 0.000 0.000 0.303 172 H C 2.499 177.762 175.328 -0.109 0.000 1.068 172 H CA 1.400 57.386 56.048 -0.102 0.000 1.359 172 H CB -0.083 29.669 29.762 -0.017 0.000 1.402 172 H HN 0.282 nan 8.280 nan 0.000 0.515 173 R N 0.781 121.290 120.500 0.015 0.000 2.127 173 R HA -0.141 4.199 4.340 0.000 0.000 0.238 173 R C 1.952 178.045 176.300 -0.344 0.000 1.134 173 R CA 1.493 57.560 56.100 -0.054 0.000 0.975 173 R CB -0.093 30.134 30.300 -0.122 0.000 0.865 173 R HN 0.547 nan 8.270 nan 0.000 0.447 174 E N 0.568 120.425 120.200 -0.573 0.000 2.047 174 E HA -0.193 4.157 4.350 0.000 0.000 0.191 174 E C 1.937 178.089 176.600 -0.747 0.000 0.987 174 E CA 0.918 56.727 56.400 -0.985 0.000 0.799 174 E CB -0.125 28.737 29.700 -1.397 0.000 0.752 174 E HN 0.097 nan 8.360 nan 0.000 0.449 175 L N 1.324 122.219 121.223 -0.545 0.000 1.989 175 L HA -0.190 4.150 4.340 0.000 0.000 0.211 175 L C 2.273 179.009 176.870 -0.224 0.000 1.071 175 L CA 2.228 56.902 54.840 -0.278 0.000 0.749 175 L CB -0.780 41.153 42.059 -0.209 0.000 0.890 175 L HN 0.061 nan 8.230 nan 0.000 0.431 176 A N -0.829 121.859 122.820 -0.221 0.000 1.948 176 A HA -0.268 4.053 4.320 0.000 0.000 0.220 176 A C 2.439 179.946 177.584 -0.128 0.000 1.177 176 A CA 2.311 54.224 52.037 -0.207 0.000 0.636 176 A CB -1.265 17.701 19.000 -0.058 0.000 0.815 176 A HN 0.715 nan 8.150 nan 0.000 0.449 177 S N -1.186 114.451 115.700 -0.106 0.000 2.474 177 S HA 0.132 4.602 4.470 0.000 0.000 0.235 177 S C 1.466 176.078 174.600 0.020 0.000 0.997 177 S CA 1.118 59.306 58.200 -0.020 0.000 0.949 177 S CB -0.412 62.790 63.200 0.004 0.000 0.766 177 S HN 0.777 nan 8.310 nan 0.000 0.517 178 G N 0.380 109.188 108.800 0.013 0.000 3.324 178 G HA2 0.452 4.412 3.960 0.000 0.000 0.251 178 G HA3 0.452 4.412 3.960 0.000 0.000 0.251 178 G C 0.079 174.951 174.900 -0.046 0.000 1.072 178 G CA -0.525 44.593 45.100 0.029 0.000 0.787 178 G HN 0.411 nan 8.290 nan 0.000 0.537 179 L N 1.029 122.173 121.223 -0.132 0.000 2.397 179 L HA 0.194 4.534 4.340 0.000 0.000 0.271 179 L C 1.355 178.154 176.870 -0.117 0.000 1.148 179 L CA -0.437 54.281 54.840 -0.204 0.000 0.825 179 L CB 1.654 43.464 42.059 -0.414 0.000 1.117 179 L HN 0.019 nan 8.230 nan 0.000 0.456 180 S N 0.147 115.803 115.700 -0.074 0.000 2.562 180 S HA -0.006 4.464 4.470 0.000 0.000 0.221 180 S C 0.380 174.974 174.600 -0.010 0.000 0.975 180 S CA -0.276 57.907 58.200 -0.028 0.000 0.918 180 S CB -0.351 62.847 63.200 -0.002 0.000 0.772 180 S HN 0.778 nan 8.310 nan 0.000 0.531 181 C N 0.512 119.795 119.300 -0.029 0.000 2.401 181 C HA 0.735 5.195 4.460 0.000 0.000 0.356 181 C C -2.937 172.042 174.990 -0.019 0.000 1.192 181 C CA -3.118 55.915 59.018 0.024 0.000 2.028 181 C CB 0.389 28.180 27.740 0.084 0.000 2.344 181 C HN 0.058 nan 8.230 nan 0.000 0.525 182 P HA 0.314 nan 4.420 nan 0.000 0.268 182 P C -0.738 176.392 177.300 -0.284 0.000 1.208 182 P CA 0.176 63.296 63.100 0.032 0.000 0.777 182 P CB 0.391 32.253 31.700 0.268 0.000 0.875 183 V N 1.824 121.501 119.914 -0.394 0.000 2.789 183 V HA 0.756 4.876 4.120 0.000 0.000 0.311 183 V C 0.389 175.966 176.094 -0.860 0.000 1.073 183 V CA -0.464 61.374 62.300 -0.771 0.000 0.921 183 V CB 2.326 33.743 31.823 -0.676 0.000 1.009 183 V HN 0.716 nan 8.190 nan 0.000 0.426 184 G N 1.897 110.033 108.800 -1.108 0.000 2.495 184 G HA2 0.720 4.680 3.960 0.000 0.000 0.318 184 G HA3 0.720 4.680 3.960 0.000 0.000 0.318 184 G C -1.603 172.889 174.900 -0.681 0.000 1.257 184 G CA -0.411 44.139 45.100 -0.917 0.000 0.962 184 G HN 0.388 nan 8.290 nan 0.000 0.483 185 F N 2.171 121.965 119.950 -0.260 0.000 2.402 185 F HA 0.382 4.909 4.527 0.000 0.000 0.355 185 F C 0.750 176.517 175.800 -0.055 0.000 1.123 185 F CA -1.003 56.912 58.000 -0.142 0.000 1.021 185 F CB 1.979 40.908 39.000 -0.119 0.000 1.160 185 F HN -0.021 nan 8.300 nan 0.000 0.451 186 K N 2.649 123.112 120.400 0.106 0.000 2.382 186 K HA 0.069 4.389 4.320 0.000 0.000 0.275 186 K C -0.015 176.644 176.600 0.097 0.000 1.009 186 K CA -0.215 56.127 56.287 0.092 0.000 0.970 186 K CB 0.412 32.931 32.500 0.031 0.000 0.934 186 K HN 0.736 nan 8.250 nan 0.000 0.479 187 N N -0.538 118.214 118.700 0.085 0.000 2.260 187 N HA 0.097 4.837 4.740 0.000 0.000 0.230 187 N C 0.463 175.997 175.510 0.040 0.000 1.323 187 N CA -0.339 52.748 53.050 0.062 0.000 0.897 187 N CB 0.218 38.742 38.487 0.061 0.000 1.146 187 N HN 0.470 nan 8.380 nan 0.000 0.460 188 G N -1.901 106.916 108.800 0.027 0.000 2.537 188 G HA2 0.217 4.178 3.960 0.000 0.000 0.273 188 G HA3 0.217 4.178 3.960 0.000 0.000 0.273 188 G C 0.679 175.589 174.900 0.016 0.000 1.189 188 G CA -0.555 44.555 45.100 0.016 0.000 0.881 188 G HN 0.621 nan 8.290 nan 0.000 0.535 189 T N 0.459 115.019 114.554 0.010 0.000 2.714 189 T HA -0.229 4.121 4.350 0.000 0.000 0.268 189 T C 1.882 176.594 174.700 0.020 0.000 1.036 189 T CA 2.046 64.154 62.100 0.014 0.000 1.148 189 T CB -0.159 68.716 68.868 0.010 0.000 0.856 189 T HN 0.795 nan 8.240 nan 0.000 0.462 190 D N -0.060 120.351 120.400 0.018 0.000 2.349 190 D HA 0.163 4.803 4.640 0.000 0.000 0.215 190 D C 1.626 177.939 176.300 0.022 0.000 1.016 190 D CA 0.973 54.984 54.000 0.019 0.000 0.870 190 D CB -0.010 40.800 40.800 0.016 0.000 0.917 190 D HN 0.556 nan 8.370 nan 0.000 0.524 191 G N 0.200 109.014 108.800 0.023 0.000 2.284 191 G HA2 -0.227 3.733 3.960 0.000 0.000 0.201 191 G HA3 -0.227 3.733 3.960 0.000 0.000 0.201 191 G C 0.420 175.340 174.900 0.032 0.000 0.998 191 G CA 0.045 45.161 45.100 0.027 0.000 0.651 191 G HN 0.340 nan 8.290 nan 0.000 0.489 192 T N 3.022 117.592 114.554 0.026 0.000 2.778 192 T HA 0.233 4.584 4.350 0.000 0.000 0.282 192 T C 1.858 176.574 174.700 0.026 0.000 0.983 192 T CA 0.294 62.408 62.100 0.023 0.000 1.193 192 T CB 0.612 69.488 68.868 0.013 0.000 0.938 192 T HN 0.192 nan 8.240 nan 0.000 0.523 193 I N 3.061 123.650 120.570 0.032 0.000 2.500 193 I HA -0.014 4.156 4.170 0.000 0.000 0.252 193 I C 2.021 178.148 176.117 0.016 0.000 1.142 193 I CA 1.101 62.422 61.300 0.035 0.000 1.451 193 I CB -0.712 37.317 38.000 0.048 0.000 1.093 193 I HN 0.521 nan 8.210 nan 0.000 0.430 194 K N 1.248 121.651 120.400 0.006 0.000 2.097 194 K HA -0.110 4.211 4.320 0.000 0.000 0.206 194 K C 2.067 178.649 176.600 -0.030 0.000 1.049 194 K CA 1.305 57.587 56.287 -0.009 0.000 0.933 194 K CB -0.955 31.541 32.500 -0.006 0.000 0.717 194 K HN 0.362 nan 8.250 nan 0.000 0.442 195 V N -1.320 118.577 119.914 -0.029 0.000 2.407 195 V HA -0.134 3.986 4.120 0.000 0.000 0.248 195 V C 2.157 178.192 176.094 -0.098 0.000 1.055 195 V CA 1.758 64.026 62.300 -0.053 0.000 1.049 195 V CB -1.034 30.770 31.823 -0.032 0.000 0.662 195 V HN 0.212 nan 8.190 nan 0.000 0.455 196 A N 0.780 123.561 122.820 -0.064 0.000 1.874 196 A HA 0.069 4.389 4.320 0.000 0.000 0.214 196 A C 2.206 179.707 177.584 -0.139 0.000 1.189 196 A CA 1.704 53.692 52.037 -0.083 0.000 0.615 196 A CB -0.598 18.423 19.000 0.035 0.000 0.830 196 A HN 0.530 nan 8.150 nan 0.000 0.443 197 I N 0.228 120.757 120.570 -0.068 0.000 2.151 197 I HA -0.297 3.873 4.170 0.000 0.000 0.243 197 I C 1.920 177.971 176.117 -0.111 0.000 1.080 197 I CA 1.704 62.968 61.300 -0.060 0.000 1.339 197 I CB -0.597 37.389 38.000 -0.023 0.000 1.039 197 I HN 0.285 nan 8.210 nan 0.000 0.409 198 D N 1.120 121.448 120.400 -0.120 0.000 2.104 198 D HA -0.168 4.473 4.640 0.000 0.000 0.194 198 D C 2.263 178.428 176.300 -0.225 0.000 0.994 198 D CA 1.681 55.602 54.000 -0.132 0.000 0.830 198 D CB -0.228 40.509 40.800 -0.105 0.000 0.959 198 D HN 0.369 nan 8.370 nan 0.000 0.452 199 A N 0.682 123.273 122.820 -0.382 0.000 1.940 199 A HA -0.174 4.146 4.320 0.000 0.000 0.219 199 A C 2.391 179.470 177.584 -0.842 0.000 1.176 199 A CA 1.044 52.630 52.037 -0.753 0.000 0.631 199 A CB -0.703 17.560 19.000 -1.229 0.000 0.814 199 A HN 0.209 nan 8.150 nan 0.000 0.446 200 I N -0.250 119.990 120.570 -0.550 0.000 2.163 200 I HA -0.244 3.926 4.170 0.000 0.000 0.240 200 I C 2.248 178.301 176.117 -0.107 0.000 1.081 200 I CA 1.197 62.370 61.300 -0.212 0.000 1.353 200 I CB -0.476 37.495 38.000 -0.047 0.000 1.054 200 I HN 0.285 nan 8.210 nan 0.000 0.407 201 N N 1.117 119.759 118.700 -0.097 0.000 2.094 201 N HA -0.188 4.552 4.740 0.000 0.000 0.191 201 N C 1.856 177.348 175.510 -0.031 0.000 1.023 201 N CA 1.779 54.802 53.050 -0.046 0.000 0.857 201 N CB -0.375 38.085 38.487 -0.045 0.000 1.013 201 N HN 0.396 nan 8.380 nan 0.000 0.426 202 A N 0.905 123.686 122.820 -0.064 0.000 1.877 202 A HA 0.041 4.361 4.320 0.000 0.000 0.216 202 A C 2.325 179.986 177.584 0.128 0.000 1.186 202 A CA 1.959 54.007 52.037 0.018 0.000 0.620 202 A CB -0.829 18.146 19.000 -0.041 0.000 0.822 202 A HN 0.323 nan 8.150 nan 0.000 0.443 203 A N -0.646 122.182 122.820 0.014 0.000 2.067 203 A HA 0.213 4.533 4.320 0.000 0.000 0.219 203 A C 2.222 179.869 177.584 0.105 0.000 1.158 203 A CA 1.527 53.602 52.037 0.064 0.000 0.661 203 A CB -1.100 17.992 19.000 0.153 0.000 0.801 203 A HN 0.741 nan 8.150 nan 0.000 0.452 204 G N -0.621 108.230 108.800 0.084 0.000 2.509 204 G HA2 0.284 4.244 3.960 0.000 0.000 0.218 204 G HA3 0.284 4.244 3.960 0.000 0.000 0.218 204 G C 0.705 175.657 174.900 0.086 0.000 1.124 204 G CA 0.822 45.968 45.100 0.077 0.000 0.776 204 G HN 0.809 nan 8.290 nan 0.000 0.547 205 A N 0.164 123.055 122.820 0.117 0.000 2.269 205 A HA 0.736 5.056 4.320 0.000 0.000 0.319 205 A C -2.556 175.111 177.584 0.138 0.000 1.110 205 A CA -1.529 50.550 52.037 0.069 0.000 0.847 205 A CB 0.982 19.953 19.000 -0.048 0.000 1.161 205 A HN 0.078 nan 8.150 nan 0.000 0.497 206 P HA 0.289 nan 4.420 nan 0.000 0.271 206 P C -0.754 176.594 177.300 0.079 0.000 1.216 206 P CA 0.425 63.589 63.100 0.107 0.000 0.771 206 P CB 0.404 32.129 31.700 0.040 0.000 0.864 207 H N 0.101 119.245 119.070 0.125 0.000 2.865 207 H HA 0.472 5.028 4.556 0.000 0.000 0.372 207 H C -0.819 174.643 175.328 0.223 0.000 1.173 207 H CA -0.715 55.446 56.048 0.188 0.000 1.147 207 H CB 2.214 32.126 29.762 0.250 0.000 1.805 207 H HN 0.428 nan 8.280 nan 0.000 0.553 208 C N 4.302 123.806 119.300 0.340 0.000 2.441 208 C HA 0.732 5.193 4.460 0.000 0.000 0.318 208 C C -1.159 173.994 174.990 0.272 0.000 1.222 208 C CA -0.409 58.696 59.018 0.145 0.000 1.474 208 C CB -1.393 26.382 27.740 0.059 0.000 2.125 208 C HN 0.745 nan 8.230 nan 0.000 0.479 209 F N 3.323 123.293 119.950 0.033 0.000 2.877 209 F HA 0.703 5.230 4.527 0.000 0.000 0.319 209 F C -1.952 173.852 175.800 0.006 0.000 1.174 209 F CA -1.440 56.570 58.000 0.018 0.000 0.903 209 F CB 0.674 39.680 39.000 0.009 0.000 1.357 209 F HN 0.368 nan 8.300 nan 0.000 0.472 210 L N 1.837 123.180 121.223 0.201 0.000 2.295 210 L HA 0.742 5.082 4.340 0.000 0.000 0.285 210 L C -0.070 176.885 176.870 0.141 0.000 1.035 210 L CA -0.542 54.340 54.840 0.071 0.000 0.806 210 L CB 1.405 43.509 42.059 0.075 0.000 1.214 210 L HN 0.812 nan 8.230 nan 0.000 0.426 211 S N 1.375 117.095 115.700 0.032 0.000 2.720 211 S HA 0.704 5.174 4.470 0.000 0.000 0.287 211 S C -1.101 173.525 174.600 0.042 0.000 1.168 211 S CA -0.463 57.785 58.200 0.079 0.000 0.832 211 S CB 2.170 65.418 63.200 0.080 0.000 1.166 211 S HN 0.214 nan 8.310 nan 0.000 0.493 212 V N 2.722 122.664 119.914 0.047 0.000 2.427 212 V HA 0.491 4.611 4.120 0.000 0.000 0.286 212 V C 0.740 176.837 176.094 0.004 0.000 1.034 212 V CA -0.563 61.759 62.300 0.036 0.000 0.893 212 V CB 1.098 32.946 31.823 0.040 0.000 0.982 212 V HN 1.046 nan 8.190 nan 0.000 0.452 213 T N 1.515 116.080 114.554 0.019 0.000 2.788 213 T HA 0.256 4.606 4.350 0.000 0.000 0.280 213 T C 1.021 175.653 174.700 -0.114 0.000 0.984 213 T CA -0.516 61.595 62.100 0.019 0.000 0.972 213 T CB 0.661 69.635 68.868 0.177 0.000 1.039 213 T HN 0.545 nan 8.240 nan 0.000 0.530 214 K N -0.233 120.049 120.400 -0.196 0.000 2.362 214 K HA -0.084 4.236 4.320 0.000 0.000 0.202 214 K C 0.915 177.049 176.600 -0.777 0.000 1.045 214 K CA 1.569 57.546 56.287 -0.516 0.000 0.936 214 K CB -0.183 31.976 32.500 -0.568 0.000 0.747 214 K HN 0.694 nan 8.250 nan 0.000 0.467 215 W N 0.045 121.174 121.300 -0.285 0.000 3.353 215 W HA 0.231 4.891 4.660 0.000 0.000 0.304 215 W C 0.952 177.089 176.519 -0.635 0.000 1.273 215 W CA 0.221 57.309 57.345 -0.427 0.000 1.773 215 W CB 0.136 29.329 29.460 -0.445 0.000 1.095 215 W HN 0.107 nan 8.180 nan 0.000 0.676 216 G N 0.925 109.537 108.800 -0.313 0.000 2.198 216 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 216 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 216 G C -0.297 174.553 174.900 -0.083 0.000 1.025 216 G CA 0.108 45.101 45.100 -0.178 0.000 0.769 216 G HN 0.546 nan 8.290 nan 0.000 0.507 217 H N -0.195 118.930 119.070 0.092 0.000 2.538 217 H HA 0.606 5.162 4.556 0.000 0.000 0.353 217 H C 0.517 175.875 175.328 0.050 0.000 1.109 217 H CA -0.469 55.622 56.048 0.071 0.000 1.192 217 H CB 1.591 31.397 29.762 0.073 0.000 1.555 217 H HN 0.333 nan 8.280 nan 0.000 0.518 218 S N 1.790 117.585 115.700 0.158 0.000 2.572 218 S HA 0.656 5.126 4.470 0.000 0.000 0.279 218 S C 0.203 174.845 174.600 0.070 0.000 1.341 218 S CA -0.342 57.911 58.200 0.088 0.000 1.043 218 S CB 1.291 64.529 63.200 0.064 0.000 0.887 218 S HN 0.823 nan 8.310 nan 0.000 0.516 219 A N 1.560 124.399 122.820 0.031 0.000 2.557 219 A HA 0.730 5.050 4.320 0.000 0.000 0.292 219 A C -1.154 176.404 177.584 -0.045 0.000 1.139 219 A CA -1.032 51.006 52.037 0.001 0.000 0.665 219 A CB 0.632 19.639 19.000 0.010 0.000 1.285 219 A HN 0.785 nan 8.150 nan 0.000 0.433 220 I N 0.445 120.975 120.570 -0.067 0.000 2.392 220 I HA 0.537 4.707 4.170 0.000 0.000 0.295 220 I C -0.785 175.226 176.117 -0.177 0.000 0.985 220 I CA -0.775 60.459 61.300 -0.110 0.000 1.221 220 I CB 1.756 39.715 38.000 -0.068 0.000 1.366 220 I HN 0.289 nan 8.210 nan 0.000 0.467 221 V N 5.406 125.121 119.914 -0.333 0.000 2.588 221 V HA 0.367 4.487 4.120 0.000 0.000 0.304 221 V C -0.743 175.113 176.094 -0.396 0.000 1.042 221 V CA -0.755 61.297 62.300 -0.414 0.000 0.877 221 V CB 2.059 33.484 31.823 -0.663 0.000 0.996 221 V HN 0.723 nan 8.190 nan 0.000 0.425 222 N N 1.914 120.491 118.700 -0.204 0.000 2.392 222 N HA 0.656 5.396 4.740 0.000 0.000 0.283 222 N C -0.257 175.224 175.510 -0.048 0.000 1.003 222 N CA -0.598 52.395 53.050 -0.095 0.000 0.892 222 N CB 1.976 40.438 38.487 -0.041 0.000 1.193 222 N HN 0.808 nan 8.380 nan 0.000 0.487 223 T N -2.161 112.420 114.554 0.045 0.000 2.936 223 T HA 0.389 4.739 4.350 0.000 0.000 0.282 223 T C 0.976 175.729 174.700 0.089 0.000 1.003 223 T CA -0.688 61.464 62.100 0.086 0.000 1.005 223 T CB 1.316 70.300 68.868 0.194 0.000 1.097 223 T HN 0.397 nan 8.240 nan 0.000 0.532 224 S N -0.843 114.899 115.700 0.071 0.000 2.503 224 S HA 0.534 5.004 4.470 0.000 0.000 0.215 224 S C 1.236 175.882 174.600 0.075 0.000 1.003 224 S CA -0.048 58.188 58.200 0.059 0.000 0.910 224 S CB -0.744 62.476 63.200 0.035 0.000 0.790 224 S HN 2.012 nan 8.310 nan 0.000 0.514 225 G N 1.334 110.194 108.800 0.100 0.000 2.712 225 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 225 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 225 G C -1.219 173.721 174.900 0.067 0.000 1.181 225 G CA -0.629 44.533 45.100 0.103 0.000 0.762 225 G HN 0.441 nan 8.290 nan 0.000 0.641 226 N N 0.612 119.351 118.700 0.065 0.000 2.483 226 N HA 0.563 5.303 4.740 0.000 0.000 0.267 226 N C 1.292 176.845 175.510 0.072 0.000 0.998 226 N CA 0.426 53.506 53.050 0.051 0.000 0.918 226 N CB 1.309 39.807 38.487 0.019 0.000 1.215 226 N HN 1.039 nan 8.380 nan 0.000 0.500 227 G N 1.396 110.245 108.800 0.082 0.000 2.572 227 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 227 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 227 G C 0.155 175.127 174.900 0.121 0.000 1.133 227 G CA 0.211 45.371 45.100 0.100 0.000 0.791 227 G HN 0.565 nan 8.290 nan 0.000 0.538 228 D N 0.692 121.171 120.400 0.131 0.000 3.057 228 D HA 0.281 4.921 4.640 0.000 0.000 0.246 228 D C -0.163 176.218 176.300 0.136 0.000 1.238 228 D CA -0.011 54.084 54.000 0.158 0.000 0.949 228 D CB 0.140 41.059 40.800 0.198 0.000 1.086 228 D HN 0.016 nan 8.370 nan 0.000 0.487 229 C N 0.480 119.861 119.300 0.135 0.000 2.529 229 C HA 0.727 5.187 4.460 0.000 0.000 0.329 229 C C 0.026 175.116 174.990 0.167 0.000 1.194 229 C CA -0.714 58.364 59.018 0.100 0.000 1.779 229 C CB 1.109 28.960 27.740 0.185 0.000 2.322 229 C HN 0.665 nan 8.230 nan 0.000 0.500 230 H N -0.701 118.477 119.070 0.179 0.000 2.990 230 H HA 0.706 5.262 4.556 0.000 0.000 0.336 230 H C -1.080 174.377 175.328 0.216 0.000 1.306 230 H CA -0.886 55.268 56.048 0.177 0.000 1.118 230 H CB 0.617 30.479 29.762 0.166 0.000 1.856 230 H HN 0.683 nan 8.280 nan 0.000 0.538 231 I N 1.012 121.736 120.570 0.257 0.000 2.834 231 I HA 0.433 4.604 4.170 0.000 0.000 0.305 231 I C -0.809 175.496 176.117 0.313 0.000 1.008 231 I CA -1.027 60.403 61.300 0.217 0.000 1.273 231 I CB 0.527 38.631 38.000 0.173 0.000 1.432 231 I HN 0.600 nan 8.210 nan 0.000 0.557 232 I N 6.755 127.469 120.570 0.240 0.000 2.468 232 I HA 0.190 4.361 4.170 0.000 0.000 0.284 232 I C -1.186 175.046 176.117 0.191 0.000 1.038 232 I CA -0.729 60.729 61.300 0.262 0.000 1.083 232 I CB 1.597 39.756 38.000 0.265 0.000 1.223 232 I HN 0.324 nan 8.210 nan 0.000 0.443 233 L N 7.246 128.579 121.223 0.184 0.000 2.385 233 L HA 0.246 4.586 4.340 0.000 0.000 0.281 233 L C 1.194 178.163 176.870 0.164 0.000 1.106 233 L CA 0.493 55.424 54.840 0.152 0.000 0.856 233 L CB 0.028 42.177 42.059 0.150 0.000 1.186 233 L HN 0.575 nan 8.230 nan 0.000 0.453 234 R N 3.102 123.684 120.500 0.136 0.000 2.565 234 R HA 0.341 4.681 4.340 0.000 0.000 0.347 234 R C 0.195 176.578 176.300 0.139 0.000 1.010 234 R CA 0.513 56.708 56.100 0.158 0.000 1.126 234 R CB 0.090 30.461 30.300 0.119 0.000 1.331 234 R HN 0.706 nan 8.270 nan 0.000 0.552 235 G N -0.403 108.451 108.800 0.091 0.000 2.781 235 G HA2 -0.062 3.898 3.960 0.000 0.000 0.683 235 G HA3 -0.062 3.898 3.960 0.000 0.000 0.683 235 G C -0.146 174.774 174.900 0.034 0.000 1.390 235 G CA -0.386 44.742 45.100 0.047 0.000 0.850 235 G HN 0.596 nan 8.290 nan 0.000 0.557 236 G N -1.008 107.800 108.800 0.014 0.000 3.433 236 G HA2 0.547 4.508 3.960 0.000 0.000 0.173 236 G HA3 0.547 4.508 3.960 0.000 0.000 0.173 236 G C 0.880 175.793 174.900 0.022 0.000 1.196 236 G CA 0.625 45.738 45.100 0.021 0.000 1.062 236 G HN 0.790 nan 8.290 nan 0.000 0.699 237 K N 0.781 121.192 120.400 0.019 0.000 2.362 237 K HA 0.085 4.405 4.320 0.000 0.000 0.200 237 K C 0.433 177.042 176.600 0.014 0.000 1.046 237 K CA 1.225 57.524 56.287 0.019 0.000 0.952 237 K CB 0.017 32.529 32.500 0.019 0.000 0.753 237 K HN 0.613 nan 8.250 nan 0.000 0.466 238 E N -0.432 119.769 120.200 0.002 0.000 2.413 238 E HA 0.329 4.680 4.350 0.000 0.000 0.277 238 E C -3.017 173.542 176.600 -0.069 0.000 0.958 238 E CA -2.650 53.740 56.400 -0.016 0.000 0.779 238 E CB 1.545 31.243 29.700 -0.004 0.000 1.278 238 E HN -0.316 nan 8.360 nan 0.000 0.456 239 P HA -0.001 nan 4.420 nan 0.000 0.265 239 P C -0.687 176.300 177.300 -0.522 0.000 1.187 239 P CA 0.141 63.114 63.100 -0.211 0.000 0.766 239 P CB 0.245 31.806 31.700 -0.232 0.000 0.820 240 N N 0.952 119.362 118.700 -0.482 0.000 2.497 240 N HA 0.031 4.771 4.740 0.000 0.000 0.284 240 N C 0.096 175.391 175.510 -0.358 0.000 1.459 240 N CA -0.469 52.110 53.050 -0.785 0.000 0.899 240 N CB -0.723 37.538 38.487 -0.377 0.000 1.316 240 N HN 0.390 nan 8.380 nan 0.000 0.500 241 Y N -1.322 118.875 120.300 -0.172 0.000 2.510 241 Y HA 0.391 4.941 4.550 0.000 0.000 0.273 241 Y C 0.839 176.754 175.900 0.025 0.000 1.119 241 Y CA -0.689 57.394 58.100 -0.028 0.000 1.286 241 Y CB -0.747 37.697 38.460 -0.026 0.000 1.061 241 Y HN 0.116 nan 8.280 nan 0.000 0.542 242 S N 1.062 116.668 115.700 -0.156 0.000 2.569 242 S HA 0.271 4.741 4.470 0.000 0.000 0.274 242 S C 1.638 176.316 174.600 0.131 0.000 1.353 242 S CA -0.177 58.058 58.200 0.059 0.000 1.023 242 S CB 1.240 64.450 63.200 0.018 0.000 0.876 242 S HN 0.629 nan 8.310 nan 0.000 0.540 243 A N 1.843 124.724 122.820 0.101 0.000 2.076 243 A HA -0.140 4.180 4.320 0.000 0.000 0.220 243 A C 2.156 179.771 177.584 0.051 0.000 1.160 243 A CA 1.882 53.964 52.037 0.075 0.000 0.653 243 A CB -0.897 18.133 19.000 0.051 0.000 0.801 243 A HN 0.999 nan 8.150 nan 0.000 0.455 244 K N -0.844 119.569 120.400 0.021 0.000 2.009 244 K HA -0.255 4.065 4.320 0.000 0.000 0.210 244 K C 1.845 178.410 176.600 -0.058 0.000 1.049 244 K CA 2.055 58.304 56.287 -0.062 0.000 0.929 244 K CB -0.373 32.025 32.500 -0.170 0.000 0.714 244 K HN 0.639 nan 8.250 nan 0.000 0.440 245 H N -0.439 118.618 119.070 -0.022 0.000 2.387 245 H HA -0.074 4.483 4.556 0.000 0.000 0.299 245 H C 1.976 177.314 175.328 0.017 0.000 1.090 245 H CA 1.600 57.642 56.048 -0.012 0.000 1.332 245 H CB 0.082 29.824 29.762 -0.034 0.000 1.386 245 H HN -0.007 nan 8.280 nan 0.000 0.516 246 V N 0.536 120.541 119.914 0.153 0.000 2.515 246 V HA -0.220 3.900 4.120 0.000 0.000 0.250 246 V C 2.473 178.613 176.094 0.076 0.000 1.058 246 V CA 1.458 63.825 62.300 0.113 0.000 1.064 246 V CB -0.845 31.042 31.823 0.107 0.000 0.675 246 V HN 0.568 nan 8.190 nan 0.000 0.461 247 A N 0.018 122.869 122.820 0.052 0.000 1.872 247 A HA -0.186 4.134 4.320 0.000 0.000 0.214 247 A C 2.169 179.769 177.584 0.026 0.000 1.187 247 A CA 1.559 53.615 52.037 0.031 0.000 0.614 247 A CB -0.411 18.596 19.000 0.012 0.000 0.826 247 A HN 0.584 nan 8.150 nan 0.000 0.442 248 E N -0.251 119.961 120.200 0.018 0.000 2.070 248 E HA -0.163 4.187 4.350 0.000 0.000 0.197 248 E C 1.924 178.546 176.600 0.036 0.000 1.004 248 E CA 1.531 57.940 56.400 0.015 0.000 0.805 248 E CB -0.337 29.365 29.700 0.003 0.000 0.744 248 E HN 0.381 nan 8.360 nan 0.000 0.451 249 V N 1.442 121.392 119.914 0.059 0.000 2.427 249 V HA -0.224 3.896 4.120 0.000 0.000 0.248 249 V C 2.101 178.230 176.094 0.058 0.000 1.051 249 V CA 1.584 63.924 62.300 0.067 0.000 1.048 249 V CB -0.357 31.521 31.823 0.092 0.000 0.666 249 V HN 0.192 nan 8.190 nan 0.000 0.456 250 K N -0.130 120.303 120.400 0.054 0.000 2.057 250 K HA -0.215 4.105 4.320 0.000 0.000 0.206 250 K C 2.236 178.858 176.600 0.036 0.000 1.050 250 K CA 1.627 57.942 56.287 0.047 0.000 0.935 250 K CB -0.153 32.372 32.500 0.043 0.000 0.715 250 K HN 0.515 nan 8.250 nan 0.000 0.439 251 E N 0.301 120.517 120.200 0.028 0.000 2.077 251 E HA -0.165 4.185 4.350 0.000 0.000 0.193 251 E C 2.092 178.704 176.600 0.020 0.000 0.989 251 E CA 1.232 57.644 56.400 0.020 0.000 0.800 251 E CB -0.153 29.555 29.700 0.014 0.000 0.746 251 E HN 0.387 nan 8.360 nan 0.000 0.452 252 G N 1.338 110.152 108.800 0.023 0.000 2.476 252 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 252 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 252 G C 1.579 176.491 174.900 0.021 0.000 1.164 252 G CA 0.951 46.064 45.100 0.021 0.000 0.768 252 G HN 0.215 nan 8.290 nan 0.000 0.560 253 L N 0.036 121.277 121.223 0.030 0.000 2.056 253 L HA -0.072 4.269 4.340 0.000 0.000 0.207 253 L C 2.718 179.603 176.870 0.025 0.000 1.078 253 L CA 1.221 56.080 54.840 0.032 0.000 0.749 253 L CB -0.526 41.561 42.059 0.047 0.000 0.901 253 L HN 0.277 nan 8.230 nan 0.000 0.433 254 N N -0.459 118.256 118.700 0.024 0.000 2.084 254 N HA -0.182 4.558 4.740 0.000 0.000 0.190 254 N C 1.764 177.282 175.510 0.014 0.000 1.030 254 N CA 0.885 53.947 53.050 0.019 0.000 0.849 254 N CB 0.059 38.556 38.487 0.017 0.000 1.012 254 N HN 0.182 nan 8.380 nan 0.000 0.423 255 K N 1.265 121.671 120.400 0.012 0.000 2.015 255 K HA -0.134 4.187 4.320 0.000 0.000 0.216 255 K C 1.806 178.410 176.600 0.006 0.000 1.052 255 K CA 1.318 57.609 56.287 0.007 0.000 0.937 255 K CB -0.818 31.686 32.500 0.005 0.000 0.719 255 K HN 0.199 nan 8.250 nan 0.000 0.446 256 A N 0.424 123.247 122.820 0.005 0.000 2.277 256 A HA 0.133 4.453 4.320 0.000 0.000 0.208 256 A C 1.308 178.895 177.584 0.005 0.000 1.202 256 A CA 1.252 53.291 52.037 0.002 0.000 0.762 256 A CB -0.853 18.146 19.000 -0.001 0.000 0.770 256 A HN 0.505 nan 8.150 nan 0.000 0.487 257 G N -1.602 107.204 108.800 0.010 0.000 2.160 257 G HA2 -0.232 3.728 3.960 0.000 0.000 0.251 257 G HA3 -0.232 3.728 3.960 0.000 0.000 0.251 257 G C -0.007 174.904 174.900 0.018 0.000 1.008 257 G CA 0.539 45.647 45.100 0.012 0.000 0.724 257 G HN 0.495 nan 8.290 nan 0.000 0.514 258 L N 0.029 121.265 121.223 0.023 0.000 2.334 258 L HA 0.476 4.817 4.340 0.000 0.000 0.275 258 L C -1.846 175.047 176.870 0.038 0.000 1.036 258 L CA -2.495 52.365 54.840 0.033 0.000 0.807 258 L CB 1.519 43.600 42.059 0.036 0.000 1.231 258 L HN -0.154 nan 8.230 nan 0.000 0.438 259 P HA -0.010 nan 4.420 nan 0.000 0.262 259 P C -0.806 176.525 177.300 0.051 0.000 1.182 259 P CA -0.119 63.007 63.100 0.042 0.000 0.761 259 P CB 0.527 32.253 31.700 0.043 0.000 0.795 260 A N 4.519 127.365 122.820 0.043 0.000 2.671 260 A HA 0.290 4.610 4.320 0.000 0.000 0.306 260 A C -0.063 177.554 177.584 0.054 0.000 1.473 260 A CA 0.084 52.151 52.037 0.049 0.000 1.155 260 A CB -0.617 18.407 19.000 0.040 0.000 1.123 260 A HN 0.561 nan 8.150 nan 0.000 0.545 261 Q N 0.555 120.399 119.800 0.073 0.000 2.340 261 Q HA 0.618 4.958 4.340 0.000 0.000 0.276 261 Q C -0.868 175.197 176.000 0.109 0.000 1.048 261 Q CA -0.891 54.956 55.803 0.072 0.000 0.832 261 Q CB 2.725 31.499 28.738 0.060 0.000 1.373 261 Q HN 0.745 nan 8.270 nan 0.000 0.409 262 V N -1.391 118.581 119.914 0.097 0.000 3.040 262 V HA 0.779 4.899 4.120 0.000 0.000 0.312 262 V C -0.934 175.226 176.094 0.110 0.000 1.115 262 V CA -1.059 61.326 62.300 0.141 0.000 0.998 262 V CB 2.108 34.014 31.823 0.137 0.000 1.042 262 V HN 0.939 nan 8.190 nan 0.000 0.433 263 M N 3.737 123.447 119.600 0.182 0.000 2.364 263 M HA 0.685 5.165 4.480 0.000 0.000 0.334 263 M C -1.623 174.777 176.300 0.167 0.000 1.107 263 M CA -0.582 54.793 55.300 0.125 0.000 0.988 263 M CB 1.511 34.237 32.600 0.209 0.000 1.673 263 M HN 0.756 nan 8.290 nan 0.000 0.441 264 I N 3.458 124.117 120.570 0.148 0.000 2.377 264 I HA 0.284 4.454 4.170 0.000 0.000 0.293 264 I C -0.747 175.484 176.117 0.190 0.000 0.987 264 I CA -0.726 60.709 61.300 0.225 0.000 1.185 264 I CB 1.650 39.840 38.000 0.317 0.000 1.341 264 I HN 0.640 nan 8.210 nan 0.000 0.455 265 D N 5.677 126.209 120.400 0.220 0.000 2.274 265 D HA 0.206 4.846 4.640 0.000 0.000 0.239 265 D C 0.411 176.907 176.300 0.328 0.000 1.104 265 D CA -0.291 53.811 54.000 0.170 0.000 0.840 265 D CB 0.935 41.867 40.800 0.221 0.000 1.100 265 D HN 0.206 nan 8.370 nan 0.000 0.477 266 F N 1.423 121.370 119.950 -0.004 0.000 2.661 266 F HA 0.071 4.599 4.527 0.000 0.000 0.298 266 F C 1.707 177.474 175.800 -0.056 0.000 1.137 266 F CA -0.173 57.788 58.000 -0.064 0.000 1.454 266 F CB -0.883 38.053 39.000 -0.108 0.000 1.103 266 F HN 0.212 nan 8.300 nan 0.000 0.577 267 S N -1.955 113.812 115.700 0.111 0.000 2.590 267 S HA 0.437 4.907 4.470 0.000 0.000 0.282 267 S C 0.228 174.819 174.600 -0.014 0.000 1.136 267 S CA 0.161 58.312 58.200 -0.081 0.000 1.030 267 S CB 0.274 63.253 63.200 -0.370 0.000 1.195 267 S HN 0.465 nan 8.310 nan 0.000 0.506 268 H N -0.251 118.867 119.070 0.079 0.000 1.452 268 H HA -0.290 4.266 4.556 0.000 0.000 0.090 268 H C 1.336 176.708 175.328 0.074 0.000 0.989 268 H CA 1.556 57.647 56.048 0.071 0.000 1.901 268 H CB -1.609 28.194 29.762 0.067 0.000 2.257 268 H HN 0.657 nan 8.280 nan 0.000 0.961 269 A N 0.172 123.127 122.820 0.226 0.000 2.169 269 A HA 0.005 4.325 4.320 0.000 0.000 0.212 269 A C 1.919 179.581 177.584 0.130 0.000 1.153 269 A CA 1.092 53.210 52.037 0.136 0.000 0.756 269 A CB -0.114 18.947 19.000 0.101 0.000 0.813 269 A HN 0.521 nan 8.150 nan 0.000 0.471 270 N N 0.561 119.365 118.700 0.173 0.000 2.354 270 N HA -0.076 4.664 4.740 0.000 0.000 0.179 270 N C 1.344 176.968 175.510 0.191 0.000 1.021 270 N CA 1.445 54.634 53.050 0.231 0.000 0.887 270 N CB -0.052 38.605 38.487 0.282 0.000 0.974 270 N HN 0.522 nan 8.380 nan 0.000 0.437 271 S N -0.808 114.958 115.700 0.109 0.000 2.573 271 S HA 0.190 4.660 4.470 0.000 0.000 0.244 271 S C 0.353 174.981 174.600 0.047 0.000 0.984 271 S CA -0.447 57.783 58.200 0.050 0.000 1.001 271 S CB -0.043 63.169 63.200 0.021 0.000 0.788 271 S HN 0.039 nan 8.310 nan 0.000 0.456 272 S N 2.486 118.228 115.700 0.070 0.000 3.462 272 S HA -0.207 4.263 4.470 0.000 0.000 0.370 272 S C 0.794 175.422 174.600 0.047 0.000 1.028 272 S CA 0.928 59.160 58.200 0.054 0.000 1.119 272 S CB -1.310 61.912 63.200 0.038 0.000 0.906 272 S HN 0.669 nan 8.310 nan 0.000 0.471 273 K N -1.669 118.767 120.400 0.059 0.000 3.495 273 K HA -0.249 4.071 4.320 0.000 0.000 0.315 273 K C 0.381 177.021 176.600 0.067 0.000 1.301 273 K CA 2.167 58.492 56.287 0.064 0.000 0.985 273 K CB -1.318 31.224 32.500 0.070 0.000 1.244 273 K HN 1.011 nan 8.250 nan 0.000 0.433 274 Q N 0.499 120.320 119.800 0.036 0.000 2.340 274 Q HA 0.267 4.608 4.340 0.000 0.000 0.259 274 Q C 1.186 177.161 176.000 -0.040 0.000 0.964 274 Q CA -0.321 55.489 55.803 0.012 0.000 0.900 274 Q CB 0.386 29.085 28.738 -0.065 0.000 1.228 274 Q HN 0.155 nan 8.270 nan 0.000 0.449 275 F N 3.719 123.655 119.950 -0.023 0.000 2.115 275 F HA -0.312 4.215 4.527 0.000 0.000 0.300 275 F C 1.726 177.508 175.800 -0.029 0.000 1.092 275 F CA 1.578 59.558 58.000 -0.032 0.000 1.245 275 F CB -0.524 38.458 39.000 -0.029 0.000 0.995 275 F HN 0.427 nan 8.300 nan 0.000 0.481 276 K N 1.196 121.183 120.400 -0.688 0.000 2.280 276 K HA -0.141 4.179 4.320 0.000 0.000 0.202 276 K C 1.470 177.943 176.600 -0.211 0.000 1.047 276 K CA 1.219 57.251 56.287 -0.426 0.000 0.942 276 K CB -0.793 31.355 32.500 -0.587 0.000 0.739 276 K HN 0.382 nan 8.250 nan 0.000 0.457 277 K N 1.413 121.701 120.400 -0.186 0.000 2.280 277 K HA -0.077 4.243 4.320 0.000 0.000 0.202 277 K C 2.079 178.598 176.600 -0.135 0.000 1.047 277 K CA 0.860 57.067 56.287 -0.133 0.000 0.942 277 K CB -0.045 32.400 32.500 -0.091 0.000 0.739 277 K HN 0.426 nan 8.250 nan 0.000 0.457 278 Q N -0.129 119.628 119.800 -0.072 0.000 2.197 278 Q HA -0.133 4.207 4.340 0.000 0.000 0.207 278 Q C 1.899 177.844 176.000 -0.092 0.000 0.984 278 Q CA 1.224 57.017 55.803 -0.016 0.000 0.869 278 Q CB -0.091 28.710 28.738 0.106 0.000 0.906 278 Q HN 0.257 nan 8.270 nan 0.000 0.426 279 M N 0.334 119.876 119.600 -0.097 0.000 2.254 279 M HA -0.095 4.385 4.480 0.000 0.000 0.265 279 M C 1.246 177.425 176.300 -0.203 0.000 1.066 279 M CA 1.144 56.374 55.300 -0.116 0.000 1.123 279 M CB -0.661 31.890 32.600 -0.082 0.000 1.388 279 M HN 0.115 nan 8.290 nan 0.000 0.425 280 D N 0.441 120.709 120.400 -0.220 0.000 2.123 280 D HA -0.064 4.576 4.640 0.000 0.000 0.200 280 D C 2.300 178.359 176.300 -0.402 0.000 0.976 280 D CA 1.043 54.900 54.000 -0.237 0.000 0.831 280 D CB -0.098 40.599 40.800 -0.172 0.000 0.974 280 D HN 0.178 nan 8.370 nan 0.000 0.469 281 V N 1.094 120.645 119.914 -0.605 0.000 2.343 281 V HA -0.251 3.869 4.120 0.000 0.000 0.247 281 V C 2.793 178.241 176.094 -1.077 0.000 1.051 281 V CA 1.281 62.942 62.300 -1.064 0.000 1.036 281 V CB -0.682 30.487 31.823 -1.089 0.000 0.654 281 V HN 0.329 nan 8.190 nan 0.000 0.451 282 C N 0.575 119.251 119.300 -1.041 0.000 2.398 282 C HA -0.224 4.236 4.460 0.000 0.000 0.276 282 C C 3.127 177.880 174.990 -0.396 0.000 1.222 282 C CA 1.192 59.738 59.018 -0.786 0.000 1.746 282 C CB -1.276 26.305 27.740 -0.264 0.000 2.039 282 C HN 0.600 nan 8.230 nan 0.000 0.470 283 A N -0.289 122.355 122.820 -0.293 0.000 1.883 283 A HA -0.250 4.070 4.320 0.000 0.000 0.217 283 A C 2.133 179.619 177.584 -0.164 0.000 1.186 283 A CA 2.296 54.226 52.037 -0.178 0.000 0.624 283 A CB -1.048 17.867 19.000 -0.141 0.000 0.822 283 A HN 0.756 nan 8.150 nan 0.000 0.444 284 D N -0.311 119.961 120.400 -0.214 0.000 2.104 284 D HA -0.121 4.519 4.640 0.000 0.000 0.194 284 D C 2.010 178.252 176.300 -0.097 0.000 0.994 284 D CA 1.822 55.752 54.000 -0.117 0.000 0.830 284 D CB -0.035 40.716 40.800 -0.082 0.000 0.959 284 D HN 0.200 nan 8.370 nan 0.000 0.452 285 V N 0.490 120.285 119.914 -0.199 0.000 2.453 285 V HA -0.224 3.896 4.120 0.000 0.000 0.247 285 V C 2.898 178.974 176.094 -0.029 0.000 1.048 285 V CA 1.139 63.385 62.300 -0.090 0.000 1.049 285 V CB -0.463 31.275 31.823 -0.142 0.000 0.672 285 V HN 0.358 nan 8.190 nan 0.000 0.457 286 C N -0.618 118.650 119.300 -0.054 0.000 2.413 286 C HA -0.191 4.269 4.460 0.000 0.000 0.276 286 C C 2.862 177.844 174.990 -0.014 0.000 1.236 286 C CA 1.281 60.288 59.018 -0.017 0.000 1.735 286 C CB -0.878 26.844 27.740 -0.029 0.000 2.031 286 C HN 0.551 nan 8.230 nan 0.000 0.474 287 Q N 0.899 120.683 119.800 -0.027 0.000 2.112 287 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 287 Q C 2.187 178.189 176.000 0.002 0.000 0.987 287 Q CA 1.853 57.648 55.803 -0.013 0.000 0.858 287 Q CB -0.443 28.284 28.738 -0.018 0.000 0.905 287 Q HN 0.693 nan 8.270 nan 0.000 0.420 288 Q N -0.690 119.117 119.800 0.011 0.000 2.050 288 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 288 Q C 2.217 178.232 176.000 0.024 0.000 0.980 288 Q CA 1.538 57.356 55.803 0.025 0.000 0.840 288 Q CB -0.170 28.594 28.738 0.043 0.000 0.898 288 Q HN 0.446 nan 8.270 nan 0.000 0.424 289 I N 0.808 121.392 120.570 0.024 0.000 2.179 289 I HA -0.285 3.885 4.170 0.000 0.000 0.242 289 I C 2.492 178.618 176.117 0.015 0.000 1.088 289 I CA 1.057 62.371 61.300 0.023 0.000 1.357 289 I CB -0.472 37.544 38.000 0.027 0.000 1.051 289 I HN 0.158 nan 8.210 nan 0.000 0.409 290 A N 0.940 123.766 122.820 0.010 0.000 1.902 290 A HA -0.130 4.190 4.320 0.000 0.000 0.217 290 A C 2.359 179.946 177.584 0.006 0.000 1.181 290 A CA 1.820 53.861 52.037 0.006 0.000 0.623 290 A CB -1.452 17.548 19.000 0.001 0.000 0.818 290 A HN 0.479 nan 8.150 nan 0.000 0.443 291 G N -1.908 106.896 108.800 0.008 0.000 2.708 291 G HA2 0.297 4.257 3.960 0.000 0.000 0.210 291 G HA3 0.297 4.257 3.960 0.000 0.000 0.210 291 G C 1.106 176.013 174.900 0.010 0.000 1.141 291 G CA 0.779 45.884 45.100 0.008 0.000 0.788 291 G HN 1.741 nan 8.290 nan 0.000 0.531 292 G N -0.576 108.231 108.800 0.011 0.000 2.175 292 G HA2 -0.198 3.762 3.960 0.000 0.000 0.182 292 G HA3 -0.198 3.762 3.960 0.000 0.000 0.182 292 G C 0.080 174.989 174.900 0.015 0.000 1.003 292 G CA 0.158 45.265 45.100 0.012 0.000 0.666 292 G HN 0.500 nan 8.290 nan 0.000 0.506 293 E N 1.398 121.610 120.200 0.020 0.000 1.985 293 E HA 0.390 4.740 4.350 0.000 0.000 0.268 293 E C 1.529 178.144 176.600 0.024 0.000 1.219 293 E CA -0.019 56.396 56.400 0.025 0.000 0.942 293 E CB 0.170 29.891 29.700 0.035 0.000 1.045 293 E HN 0.383 nan 8.360 nan 0.000 0.413 294 K N 2.755 123.166 120.400 0.019 0.000 2.281 294 K HA -0.151 4.169 4.320 0.000 0.000 0.203 294 K C 1.327 177.937 176.600 0.017 0.000 1.046 294 K CA 1.103 57.399 56.287 0.015 0.000 0.938 294 K CB 0.082 32.589 32.500 0.012 0.000 0.737 294 K HN 0.524 nan 8.250 nan 0.000 0.458 295 A N 0.757 123.592 122.820 0.026 0.000 2.072 295 A HA 0.063 4.383 4.320 0.000 0.000 0.216 295 A C 0.975 178.580 177.584 0.034 0.000 1.156 295 A CA 0.199 52.254 52.037 0.031 0.000 0.701 295 A CB -0.014 19.011 19.000 0.042 0.000 0.816 295 A HN 0.139 nan 8.150 nan 0.000 0.458 296 I N 0.811 121.404 120.570 0.038 0.000 2.389 296 I HA 0.036 4.207 4.170 0.000 0.000 0.295 296 I C 0.902 177.026 176.117 0.011 0.000 1.117 296 I CA -0.025 61.301 61.300 0.043 0.000 1.317 296 I CB 0.733 38.772 38.000 0.065 0.000 1.431 296 I HN 0.178 nan 8.210 nan 0.000 0.521 297 I N 4.678 125.239 120.570 -0.014 0.000 3.226 297 I HA 0.212 4.382 4.170 0.000 0.000 0.277 297 I C 1.064 177.123 176.117 -0.096 0.000 1.243 297 I CA 0.541 61.806 61.300 -0.058 0.000 1.459 297 I CB 0.239 38.192 38.000 -0.078 0.000 1.093 297 I HN 0.639 nan 8.210 nan 0.000 0.453 298 G N -0.911 107.834 108.800 -0.091 0.000 2.506 298 G HA2 0.556 4.516 3.960 0.000 0.000 0.292 298 G HA3 0.556 4.516 3.960 0.000 0.000 0.292 298 G C -1.656 173.181 174.900 -0.105 0.000 1.425 298 G CA 0.084 45.102 45.100 -0.137 0.000 0.788 298 G HN 0.173 nan 8.290 nan 0.000 0.490 299 V N -2.632 117.166 119.914 -0.192 0.000 3.181 299 V HA 0.941 5.061 4.120 0.000 0.000 0.308 299 V C -0.587 175.282 176.094 -0.375 0.000 1.214 299 V CA -1.121 61.011 62.300 -0.281 0.000 1.053 299 V CB 1.973 33.494 31.823 -0.504 0.000 1.069 299 V HN 1.256 nan 8.190 nan 0.000 0.441 300 M N 1.949 121.278 119.600 -0.453 0.000 2.386 300 M HA 0.866 5.346 4.480 0.000 0.000 0.293 300 M C -2.247 173.783 176.300 -0.451 0.000 1.120 300 M CA -0.414 54.680 55.300 -0.343 0.000 0.909 300 M CB 2.170 34.701 32.600 -0.115 0.000 1.661 300 M HN 0.730 nan 8.290 nan 0.000 0.452 301 V N 2.957 122.658 119.914 -0.354 0.000 2.971 301 V HA 0.465 4.585 4.120 0.000 0.000 0.309 301 V C -1.207 174.764 176.094 -0.206 0.000 1.130 301 V CA -0.810 61.318 62.300 -0.285 0.000 0.964 301 V CB 2.444 34.089 31.823 -0.297 0.000 1.029 301 V HN 0.850 nan 8.190 nan 0.000 0.427 302 E N 2.439 122.540 120.200 -0.164 0.000 2.102 302 E HA 0.579 4.929 4.350 0.000 0.000 0.263 302 E C -0.762 175.768 176.600 -0.116 0.000 0.894 302 E CA -0.278 56.012 56.400 -0.184 0.000 0.746 302 E CB 1.733 31.313 29.700 -0.200 0.000 1.129 302 E HN 0.764 nan 8.360 nan 0.000 0.416 303 S N 2.454 118.085 115.700 -0.116 0.000 2.570 303 S HA 0.610 5.081 4.470 0.000 0.000 0.286 303 S C -0.697 173.901 174.600 -0.002 0.000 1.099 303 S CA -0.884 57.321 58.200 0.008 0.000 0.913 303 S CB 2.419 65.685 63.200 0.110 0.000 1.085 303 S HN 0.511 nan 8.310 nan 0.000 0.480 304 H N -0.036 119.097 119.070 0.105 0.000 3.038 304 H HA 0.555 5.111 4.556 0.000 0.000 0.289 304 H C 0.623 176.182 175.328 0.384 0.000 1.510 304 H CA -1.039 55.075 56.048 0.111 0.000 1.227 304 H CB 0.827 30.549 29.762 -0.068 0.000 1.880 304 H HN 0.587 nan 8.280 nan 0.000 0.594 305 L N 0.010 121.560 121.223 0.544 0.000 2.044 305 L HA 0.060 4.400 4.340 0.000 0.000 0.205 305 L C 0.334 177.331 176.870 0.212 0.000 1.075 305 L CA 0.934 55.997 54.840 0.371 0.000 0.747 305 L CB 0.033 42.203 42.059 0.184 0.000 0.903 305 L HN 0.056 nan 8.230 nan 0.000 0.435 306 V N -0.045 119.892 119.914 0.039 0.000 2.628 306 V HA 0.183 4.303 4.120 0.000 0.000 0.306 306 V C -0.462 175.592 176.094 -0.067 0.000 1.045 306 V CA -0.940 61.358 62.300 -0.002 0.000 0.905 306 V CB 1.767 33.565 31.823 -0.042 0.000 0.997 306 V HN 0.265 nan 8.190 nan 0.000 0.436 307 E N 2.820 122.962 120.200 -0.097 0.000 2.313 307 E HA 0.747 5.097 4.350 0.000 0.000 0.272 307 E C 0.444 176.758 176.600 -0.475 0.000 1.038 307 E CA 0.200 56.416 56.400 -0.306 0.000 0.863 307 E CB 1.355 30.936 29.700 -0.200 0.000 1.060 307 E HN 1.216 nan 8.360 nan 0.000 0.402 308 G N 1.578 109.840 108.800 -0.897 0.000 2.472 308 G HA2 -0.005 3.955 3.960 0.000 0.000 0.205 308 G HA3 -0.005 3.955 3.960 0.000 0.000 0.205 308 G C -1.254 173.438 174.900 -0.346 0.000 1.270 308 G CA -0.362 44.315 45.100 -0.704 0.000 0.974 308 G HN 1.286 nan 8.290 nan 0.000 0.542 309 N N -0.444 118.145 118.700 -0.185 0.000 2.961 309 N HA 0.532 5.272 4.740 0.000 0.000 0.245 309 N C -0.571 174.886 175.510 -0.088 0.000 1.404 309 N CA 0.047 53.024 53.050 -0.121 0.000 0.880 309 N CB 1.302 39.738 38.487 -0.085 0.000 1.461 309 N HN 1.340 nan 8.380 nan 0.000 0.510 310 Q N -0.601 119.137 119.800 -0.103 0.000 2.873 310 Q HA 0.758 5.098 4.340 0.000 0.000 0.297 310 Q C -1.283 174.654 176.000 -0.104 0.000 1.064 310 Q CA -0.976 54.768 55.803 -0.098 0.000 0.816 310 Q CB 1.639 30.306 28.738 -0.118 0.000 1.481 310 Q HN 0.680 nan 8.270 nan 0.000 0.488 311 S N 0.398 116.040 115.700 -0.097 0.000 2.707 311 S HA 0.474 4.944 4.470 0.000 0.000 0.303 311 S C -0.613 173.920 174.600 -0.110 0.000 1.132 311 S CA -0.792 57.356 58.200 -0.086 0.000 1.046 311 S CB 1.280 64.454 63.200 -0.045 0.000 1.004 311 S HN 0.552 nan 8.310 nan 0.000 0.483 319 A N 2.969 125.781 122.820 -0.013 0.000 2.466 319 A HA 0.271 4.591 4.320 0.000 0.000 0.238 319 A C 0.457 178.068 177.584 0.044 0.000 1.074 319 A CA 0.636 52.682 52.037 0.016 0.000 0.774 319 A CB 0.046 19.038 19.000 -0.013 0.000 1.015 319 A HN 0.879 nan 8.150 nan 0.000 0.498 320 Y N 1.962 122.236 120.300 -0.044 0.000 2.090 320 Y HA 0.102 4.652 4.550 0.000 0.000 0.274 320 Y C 1.889 177.723 175.900 -0.110 0.000 1.110 320 Y CA 2.254 60.322 58.100 -0.054 0.000 1.092 320 Y CB -0.564 37.862 38.460 -0.056 0.000 0.992 320 Y HN 0.524 nan 8.280 nan 0.000 0.479 321 G N 1.513 109.980 108.800 -0.554 0.000 3.949 321 G HA2 0.171 4.131 3.960 0.000 0.000 0.295 321 G HA3 0.171 4.131 3.960 0.000 0.000 0.295 321 G C -0.383 174.035 174.900 -0.802 0.000 1.286 321 G CA -0.446 44.097 45.100 -0.929 0.000 1.171 321 G HN 0.165 nan 8.290 nan 0.000 0.586 322 K N 0.476 120.604 120.400 -0.454 0.000 2.207 322 K HA 0.457 4.777 4.320 0.000 0.000 0.255 322 K C -0.119 176.412 176.600 -0.115 0.000 0.941 322 K CA -0.503 55.628 56.287 -0.260 0.000 0.825 322 K CB 1.670 34.079 32.500 -0.152 0.000 1.119 322 K HN 0.122 nan 8.250 nan 0.000 0.430 323 S N 2.149 117.836 115.700 -0.020 0.000 2.562 323 S HA 0.084 4.554 4.470 0.000 0.000 0.281 323 S C 1.131 175.656 174.600 -0.125 0.000 1.333 323 S CA -0.404 57.825 58.200 0.048 0.000 1.052 323 S CB 0.135 63.356 63.200 0.034 0.000 0.884 323 S HN 0.567 nan 8.310 nan 0.000 0.506 324 I N 1.834 122.259 120.570 -0.241 0.000 3.956 324 I HA 0.246 4.416 4.170 0.000 0.000 0.333 324 I C 0.941 176.977 176.117 -0.135 0.000 1.302 324 I CA -0.233 60.876 61.300 -0.318 0.000 1.122 324 I CB -0.211 37.400 38.000 -0.648 0.000 1.013 324 I HN 0.614 nan 8.210 nan 0.000 0.405 325 T N -2.542 112.000 114.554 -0.020 0.000 1.850 325 T HA 0.320 4.670 4.350 0.000 0.000 0.176 325 T C -0.040 174.680 174.700 0.032 0.000 0.702 325 T CA -0.227 61.910 62.100 0.062 0.000 1.184 325 T CB -0.331 68.635 68.868 0.163 0.000 3.221 325 T HN -0.017 nan 8.240 nan 0.000 0.405 326 D N 2.003 122.428 120.400 0.041 0.000 2.341 326 D HA 0.586 5.226 4.640 0.000 0.000 0.245 326 D C 0.000 176.282 176.300 -0.031 0.000 1.106 326 D CA 0.056 54.067 54.000 0.018 0.000 0.905 326 D CB 0.921 41.736 40.800 0.025 0.000 1.202 326 D HN 0.806 nan 8.370 nan 0.000 0.426 327 A N 1.613 124.415 122.820 -0.030 0.000 2.520 327 A HA 0.328 4.649 4.320 0.000 0.000 0.245 327 A C -0.050 177.454 177.584 -0.133 0.000 1.072 327 A CA -0.220 51.748 52.037 -0.116 0.000 0.761 327 A CB -0.068 18.941 19.000 0.015 0.000 1.004 327 A HN 0.642 nan 8.150 nan 0.000 0.499 328 C N 1.951 121.084 119.300 -0.278 0.000 2.595 328 C HA 0.680 5.140 4.460 0.000 0.000 0.338 328 C C 0.586 175.438 174.990 -0.231 0.000 1.219 328 C CA -0.713 58.204 59.018 -0.168 0.000 1.811 328 C CB 0.899 28.579 27.740 -0.100 0.000 2.313 328 C HN 0.854 nan 8.230 nan 0.000 0.499 329 I N 1.020 121.612 120.570 0.038 0.000 2.720 329 I HA 0.639 4.809 4.170 0.000 0.000 0.287 329 I C 0.585 176.730 176.117 0.046 0.000 1.090 329 I CA 0.200 61.583 61.300 0.138 0.000 1.384 329 I CB 0.123 38.207 38.000 0.141 0.000 1.420 329 I HN 0.714 nan 8.210 nan 0.000 0.575 330 G N 2.732 111.570 108.800 0.064 0.000 2.535 330 G HA2 0.086 4.046 3.960 0.000 0.000 0.303 330 G HA3 0.086 4.046 3.960 0.000 0.000 0.303 330 G C 0.150 175.099 174.900 0.082 0.000 1.237 330 G CA -0.714 44.447 45.100 0.101 0.000 0.986 330 G HN 1.031 nan 8.290 nan 0.000 0.494 331 W N -0.248 121.098 121.300 0.076 0.000 2.325 331 W HA -0.128 4.532 4.660 0.000 0.000 0.299 331 W C 1.877 178.405 176.519 0.015 0.000 1.215 331 W CA 1.859 59.225 57.345 0.034 0.000 1.244 331 W CB 0.155 29.617 29.460 0.003 0.000 1.140 331 W HN 0.834 nan 8.180 nan 0.000 0.523 332 E N 0.215 120.371 120.200 -0.074 0.000 2.017 332 E HA -0.244 4.106 4.350 0.000 0.000 0.193 332 E C 1.745 178.232 176.600 -0.187 0.000 0.997 332 E CA 1.803 58.149 56.400 -0.090 0.000 0.804 332 E CB -0.297 29.417 29.700 0.023 0.000 0.757 332 E HN 0.102 nan 8.360 nan 0.000 0.448 333 D N -0.180 120.146 120.400 -0.122 0.000 2.123 333 D HA -0.145 4.495 4.640 0.000 0.000 0.196 333 D C 1.956 178.135 176.300 -0.202 0.000 0.992 333 D CA 1.569 55.505 54.000 -0.106 0.000 0.833 333 D CB -0.481 40.308 40.800 -0.019 0.000 0.954 333 D HN 0.221 nan 8.370 nan 0.000 0.455 334 T N 0.958 115.302 114.554 -0.350 0.000 2.652 334 T HA -0.198 4.152 4.350 0.000 0.000 0.267 334 T C 1.600 175.973 174.700 -0.544 0.000 1.039 334 T CA 1.510 63.311 62.100 -0.498 0.000 1.153 334 T CB -0.400 67.975 68.868 -0.823 0.000 0.863 334 T HN 0.251 nan 8.240 nan 0.000 0.428 335 D N 1.180 121.158 120.400 -0.703 0.000 2.123 335 D HA -0.141 4.499 4.640 0.000 0.000 0.196 335 D C 2.320 178.500 176.300 -0.201 0.000 0.992 335 D CA 1.374 55.130 54.000 -0.407 0.000 0.833 335 D CB -0.088 40.531 40.800 -0.300 0.000 0.954 335 D HN 0.389 nan 8.370 nan 0.000 0.455 336 A N 1.230 123.944 122.820 -0.176 0.000 1.877 336 A HA -0.124 4.196 4.320 0.000 0.000 0.216 336 A C 2.447 179.982 177.584 -0.081 0.000 1.186 336 A CA 1.221 53.198 52.037 -0.099 0.000 0.620 336 A CB -0.916 18.035 19.000 -0.081 0.000 0.822 336 A HN 0.407 nan 8.150 nan 0.000 0.443 337 L N -0.464 120.703 121.223 -0.094 0.000 2.017 337 L HA -0.141 4.199 4.340 0.000 0.000 0.208 337 L C 2.370 179.214 176.870 -0.043 0.000 1.073 337 L CA 1.613 56.425 54.840 -0.046 0.000 0.745 337 L CB -0.270 41.771 42.059 -0.030 0.000 0.894 337 L HN 0.405 nan 8.230 nan 0.000 0.432 338 L N -0.493 120.675 121.223 -0.092 0.000 2.127 338 L HA -0.210 4.130 4.340 0.000 0.000 0.211 338 L C 2.841 179.683 176.870 -0.046 0.000 1.089 338 L CA 1.305 56.100 54.840 -0.076 0.000 0.757 338 L CB -0.467 41.525 42.059 -0.112 0.000 0.899 338 L HN 0.271 nan 8.230 nan 0.000 0.434 339 R N -0.643 119.828 120.500 -0.048 0.000 2.075 339 R HA -0.143 4.198 4.340 0.000 0.000 0.232 339 R C 2.319 178.606 176.300 -0.021 0.000 1.126 339 R CA 1.124 57.206 56.100 -0.029 0.000 0.963 339 R CB -0.295 29.987 30.300 -0.030 0.000 0.858 339 R HN 0.450 nan 8.270 nan 0.000 0.435 340 Q N 0.653 120.440 119.800 -0.022 0.000 2.077 340 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 340 Q C 2.284 178.283 176.000 -0.001 0.000 0.989 340 Q CA 1.542 57.337 55.803 -0.014 0.000 0.853 340 Q CB -0.216 28.512 28.738 -0.016 0.000 0.907 340 Q HN 0.351 nan 8.270 nan 0.000 0.418 341 L N -0.021 121.208 121.223 0.010 0.000 2.017 341 L HA -0.211 4.129 4.340 0.000 0.000 0.208 341 L C 2.557 179.430 176.870 0.005 0.000 1.073 341 L CA 1.047 55.900 54.840 0.021 0.000 0.745 341 L CB -0.661 41.414 42.059 0.025 0.000 0.894 341 L HN 0.222 nan 8.230 nan 0.000 0.432 342 A N 0.321 123.138 122.820 -0.005 0.000 1.883 342 A HA -0.228 4.092 4.320 0.000 0.000 0.217 342 A C 2.069 179.652 177.584 -0.003 0.000 1.186 342 A CA 2.051 54.085 52.037 -0.005 0.000 0.624 342 A CB -0.616 18.379 19.000 -0.007 0.000 0.822 342 A HN 0.450 nan 8.150 nan 0.000 0.444 343 N N 0.504 119.202 118.700 -0.004 0.000 2.120 343 N HA -0.110 4.630 4.740 0.000 0.000 0.188 343 N C 1.882 177.391 175.510 -0.001 0.000 1.024 343 N CA 1.631 54.679 53.050 -0.003 0.000 0.852 343 N CB -0.669 37.814 38.487 -0.006 0.000 1.003 343 N HN 0.481 nan 8.380 nan 0.000 0.424 344 A N 0.867 123.687 122.820 0.000 0.000 1.902 344 A HA -0.086 4.234 4.320 0.000 0.000 0.217 344 A C 2.515 180.102 177.584 0.005 0.000 1.181 344 A CA 1.379 53.418 52.037 0.003 0.000 0.623 344 A CB -0.851 18.153 19.000 0.007 0.000 0.818 344 A HN 0.101 nan 8.150 nan 0.000 0.443 345 V N 0.082 119.999 119.914 0.005 0.000 2.332 345 V HA -0.306 3.814 4.120 0.000 0.000 0.248 345 V C 2.470 178.565 176.094 0.002 0.000 1.055 345 V CA 2.451 64.753 62.300 0.003 0.000 1.038 345 V CB -0.685 31.138 31.823 -0.001 0.000 0.651 345 V HN 0.552 nan 8.190 nan 0.000 0.450 346 K N -0.357 120.044 120.400 0.001 0.000 2.147 346 K HA -0.119 4.201 4.320 0.000 0.000 0.205 346 K C 2.243 178.844 176.600 0.002 0.000 1.049 346 K CA 1.349 57.637 56.287 0.001 0.000 0.936 346 K CB -0.294 32.207 32.500 0.001 0.000 0.722 346 K HN 0.510 nan 8.250 nan 0.000 0.446 347 A N 1.193 124.014 122.820 0.001 0.000 1.854 347 A HA -0.155 4.165 4.320 0.000 0.000 0.214 347 A C 2.016 179.602 177.584 0.003 0.000 1.192 347 A CA 1.299 53.337 52.037 0.002 0.000 0.611 347 A CB -0.515 18.485 19.000 0.001 0.000 0.832 347 A HN 0.236 nan 8.150 nan 0.000 0.442 348 R N -0.447 120.056 120.500 0.004 0.000 2.133 348 R HA -0.218 4.122 4.340 0.000 0.000 0.247 348 R C 2.388 178.691 176.300 0.005 0.000 1.151 348 R CA 2.004 58.107 56.100 0.005 0.000 0.971 348 R CB -0.281 30.023 30.300 0.007 0.000 0.866 348 R HN 0.557 nan 8.270 nan 0.000 0.447 349 R N -0.364 120.138 120.500 0.004 0.000 2.057 349 R HA -0.007 4.333 4.340 0.000 0.000 0.229 349 R C 0.631 176.933 176.300 0.003 0.000 1.136 349 R CA 1.138 57.240 56.100 0.003 0.000 0.952 349 R CB -0.246 30.056 30.300 0.003 0.000 0.848 349 R HN 0.434 nan 8.270 nan 0.000 0.430 350 G N 0.000 108.802 108.800 0.003 0.000 5.446 350 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 350 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 350 G CA 0.000 45.102 45.100 0.003 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925