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 2a2o_1_F DATA FIRST_RESID 11 DATA SEQUENCE KRTFAIPASR LTGRLTTLKS DVPAADSLFW KLWNGSLDTA VQVLQTDYFK DATA SEQUENCE GIAAGTLDPN AYGSLXVQDG YYCFRGRDDY ATAATCAQDE TLREFFKAKA DATA SEQUENCE KSYDEYNETY HQTWHLREAS GLIPGTDIKD YADYEAYVAG SLASPYXCVV DATA SEQUENCE XLPCEYLWPW IANFLDGYTP TNSLYRFWIE WNGGTPNGAY QXGNXLEQYR DATA SEQUENCE DKIDEDKAVE IFNTAXNYEL KVFTSSTIL 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.480 176.600 -0.200 0.000 0.988 11 K CA 0.000 56.190 56.287 -0.162 0.000 0.838 11 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 12 R N 3.196 123.557 120.500 -0.231 0.000 2.248 12 R HA 0.337 4.677 4.340 0.000 0.000 0.337 12 R C -1.045 174.859 176.300 -0.660 0.000 1.085 12 R CA 0.365 56.111 56.100 -0.591 0.000 0.934 12 R CB 0.509 30.516 30.300 -0.489 0.000 1.034 12 R HN 0.627 nan 8.270 nan 0.000 0.465 13 T N 3.183 117.222 114.554 -0.859 0.000 2.956 13 T HA 0.427 4.777 4.350 0.000 0.000 0.312 13 T C -0.728 173.404 174.700 -0.946 0.000 1.151 13 T CA -0.563 61.120 62.100 -0.694 0.000 1.024 13 T CB 0.756 69.437 68.868 -0.312 0.000 1.140 13 T HN 0.436 nan 8.240 nan 0.000 0.473 14 F N 2.155 121.939 119.950 -0.276 0.000 2.698 14 F HA 0.568 5.095 4.527 0.000 0.000 0.304 14 F C 1.349 177.076 175.800 -0.121 0.000 1.108 14 F CA -0.603 57.246 58.000 -0.252 0.000 1.263 14 F CB -0.027 38.788 39.000 -0.309 0.000 1.013 14 F HN 0.693 nan 8.300 nan 0.000 0.532 15 A N 0.947 123.775 122.820 0.013 0.000 2.466 15 A HA 0.366 4.686 4.320 0.000 0.000 0.238 15 A C 0.277 177.864 177.584 0.005 0.000 1.074 15 A CA -0.145 51.909 52.037 0.029 0.000 0.774 15 A CB -0.036 18.970 19.000 0.011 0.000 1.015 15 A HN 0.299 nan 8.150 nan 0.000 0.498 16 I N 3.731 124.305 120.570 0.007 0.000 2.396 16 I HA 0.220 4.390 4.170 0.000 0.000 0.289 16 I C -1.710 174.413 176.117 0.010 0.000 1.056 16 I CA -1.609 59.684 61.300 -0.011 0.000 1.365 16 I CB 0.997 38.986 38.000 -0.018 0.000 1.407 16 I HN 0.507 nan 8.210 nan 0.000 0.509 17 P HA 0.113 nan 4.420 nan 0.000 0.274 17 P C 0.423 177.730 177.300 0.011 0.000 1.237 17 P CA -0.363 62.739 63.100 0.003 0.000 0.793 17 P CB 1.120 32.817 31.700 -0.005 0.000 0.977 18 A N 2.266 125.094 122.820 0.013 0.000 1.917 18 A HA -0.220 4.100 4.320 0.000 0.000 0.219 18 A C 2.203 179.794 177.584 0.012 0.000 1.182 18 A CA 2.608 54.654 52.037 0.016 0.000 0.633 18 A CB -1.887 17.122 19.000 0.014 0.000 0.819 18 A HN 0.684 nan 8.150 nan 0.000 0.448 19 S N -0.696 115.008 115.700 0.007 0.000 2.469 19 S HA -0.104 4.366 4.470 0.000 0.000 0.238 19 S C 1.547 176.150 174.600 0.005 0.000 0.998 19 S CA 1.185 59.388 58.200 0.005 0.000 0.957 19 S CB -0.281 62.920 63.200 0.002 0.000 0.764 19 S HN 0.640 nan 8.310 nan 0.000 0.514 20 R N 0.159 120.662 120.500 0.005 0.000 2.509 20 R HA 0.387 4.727 4.340 0.000 0.000 0.300 20 R C -0.419 175.887 176.300 0.011 0.000 0.985 20 R CA -0.121 55.981 56.100 0.003 0.000 1.092 20 R CB 0.137 30.434 30.300 -0.005 0.000 1.237 20 R HN 0.376 nan 8.270 nan 0.000 0.546 21 L N 2.631 123.865 121.223 0.018 0.000 2.399 21 L HA 0.132 4.472 4.340 0.000 0.000 0.257 21 L C 0.420 177.304 176.870 0.023 0.000 1.236 21 L CA -0.128 54.730 54.840 0.029 0.000 1.144 21 L CB -0.058 42.023 42.059 0.035 0.000 1.379 21 L HN 0.112 nan 8.230 nan 0.000 0.414 22 T N -2.442 112.125 114.554 0.020 0.000 2.927 22 T HA 0.814 5.164 4.350 0.000 0.000 0.286 22 T C 0.807 175.518 174.700 0.018 0.000 1.040 22 T CA 0.025 62.135 62.100 0.016 0.000 1.010 22 T CB 2.304 71.178 68.868 0.011 0.000 1.177 22 T HN 0.528 nan 8.240 nan 0.000 0.546 23 G N 1.643 110.451 108.800 0.013 0.000 2.622 23 G HA2 -0.313 3.647 3.960 0.000 0.000 0.307 23 G HA3 -0.313 3.647 3.960 0.000 0.000 0.307 23 G C 0.955 175.864 174.900 0.015 0.000 1.226 23 G CA 0.404 45.512 45.100 0.013 0.000 0.997 23 G HN 0.828 nan 8.290 nan 0.000 0.551 24 R N 0.380 120.891 120.500 0.018 0.000 2.285 24 R HA 0.108 4.448 4.340 0.000 0.000 0.213 24 R C 2.425 178.740 176.300 0.025 0.000 1.068 24 R CA 1.088 57.199 56.100 0.018 0.000 1.004 24 R CB -0.486 29.827 30.300 0.021 0.000 0.873 24 R HN 0.572 nan 8.270 nan 0.000 0.467 25 L N -0.228 121.016 121.223 0.036 0.000 2.592 25 L HA 0.070 4.410 4.340 0.000 0.000 0.227 25 L C 1.664 178.557 176.870 0.039 0.000 1.127 25 L CA 0.163 55.034 54.840 0.052 0.000 0.884 25 L CB -0.297 41.810 42.059 0.079 0.000 1.065 25 L HN 0.013 nan 8.230 nan 0.000 0.457 26 T N -0.272 114.297 114.554 0.025 0.000 2.685 26 T HA -0.213 4.137 4.350 0.000 0.000 0.268 26 T C 1.826 176.536 174.700 0.017 0.000 1.034 26 T CA 2.299 64.410 62.100 0.019 0.000 1.149 26 T CB -0.291 68.584 68.868 0.012 0.000 0.860 26 T HN 0.531 nan 8.240 nan 0.000 0.449 27 T N -0.607 113.954 114.554 0.012 0.000 3.086 27 T HA 0.318 4.668 4.350 0.000 0.000 0.250 27 T C 0.495 175.199 174.700 0.007 0.000 1.074 27 T CA -0.457 61.646 62.100 0.006 0.000 0.988 27 T CB -0.365 68.501 68.868 -0.004 0.000 0.988 27 T HN 0.130 nan 8.240 nan 0.000 0.530 28 L N 2.544 123.778 121.223 0.018 0.000 2.513 28 L HA 0.345 4.685 4.340 0.000 0.000 0.272 28 L C -0.110 176.777 176.870 0.029 0.000 1.187 28 L CA 0.183 55.036 54.840 0.022 0.000 0.895 28 L CB 0.085 42.176 42.059 0.054 0.000 1.147 28 L HN 0.109 nan 8.230 nan 0.000 0.483 29 K N 3.140 123.549 120.400 0.015 0.000 2.123 29 K HA 0.440 4.760 4.320 0.000 0.000 0.248 29 K C 0.398 177.018 176.600 0.034 0.000 0.969 29 K CA -0.505 55.794 56.287 0.019 0.000 0.882 29 K CB 1.498 33.997 32.500 -0.001 0.000 1.080 29 K HN 0.559 nan 8.250 nan 0.000 0.441 30 S N 0.926 116.658 115.700 0.053 0.000 2.602 30 S HA 0.009 4.479 4.470 0.000 0.000 0.240 30 S C -0.516 174.153 174.600 0.116 0.000 0.992 30 S CA -0.419 57.842 58.200 0.100 0.000 0.971 30 S CB -0.200 63.067 63.200 0.112 0.000 0.855 30 S HN 0.677 nan 8.310 nan 0.000 0.481 31 D N 1.200 121.613 120.400 0.021 0.000 2.360 31 D HA 0.107 4.747 4.640 0.000 0.000 0.242 31 D C 0.452 176.598 176.300 -0.255 0.000 1.184 31 D CA -0.527 53.446 54.000 -0.046 0.000 0.930 31 D CB 0.452 41.228 40.800 -0.041 0.000 1.161 31 D HN -0.038 nan 8.370 nan 0.000 0.447 32 V N 1.093 120.745 119.914 -0.436 0.000 2.557 32 V HA 0.098 4.218 4.120 0.000 0.000 0.301 32 V C -2.153 173.707 176.094 -0.391 0.000 1.026 32 V CA -0.933 60.874 62.300 -0.821 0.000 1.137 32 V CB -0.040 31.488 31.823 -0.492 0.000 0.917 32 V HN 0.523 nan 8.190 nan 0.000 0.484 33 P HA 0.197 nan 4.420 nan 0.000 0.268 33 P C -0.400 176.985 177.300 0.142 0.000 1.208 33 P CA 0.213 63.195 63.100 -0.196 0.000 0.777 33 P CB 0.431 31.860 31.700 -0.453 0.000 0.875 34 A N 2.482 125.366 122.820 0.107 0.000 2.448 34 A HA 0.355 4.675 4.320 0.000 0.000 0.239 34 A C 1.686 179.431 177.584 0.269 0.000 1.080 34 A CA 0.435 52.553 52.037 0.134 0.000 0.779 34 A CB -0.472 18.569 19.000 0.067 0.000 1.026 34 A HN 0.598 nan 8.150 nan 0.000 0.499 35 A N 0.835 123.737 122.820 0.137 0.000 1.978 35 A HA -0.140 4.180 4.320 0.000 0.000 0.220 35 A C 1.414 179.098 177.584 0.166 0.000 1.170 35 A CA 1.996 54.082 52.037 0.082 0.000 0.636 35 A CB -0.522 18.460 19.000 -0.031 0.000 0.810 35 A HN 0.914 nan 8.150 nan 0.000 0.448 36 D N 0.116 120.596 120.400 0.135 0.000 2.328 36 D HA 0.025 4.665 4.640 0.000 0.000 0.226 36 D C 0.736 177.116 176.300 0.132 0.000 1.066 36 D CA 0.556 54.623 54.000 0.112 0.000 0.861 36 D CB -0.821 40.018 40.800 0.065 0.000 0.912 36 D HN 0.388 nan 8.370 nan 0.000 0.521 37 S N -0.327 115.492 115.700 0.198 0.000 2.593 37 S HA 0.092 4.562 4.470 0.000 0.000 0.269 37 S C 1.188 175.873 174.600 0.142 0.000 1.334 37 S CA -0.840 57.454 58.200 0.156 0.000 1.015 37 S CB 1.389 64.687 63.200 0.163 0.000 0.912 37 S HN 0.079 nan 8.310 nan 0.000 0.541 38 L N 1.587 122.861 121.223 0.085 0.000 2.083 38 L HA 0.049 4.389 4.340 0.000 0.000 0.209 38 L C 1.954 178.822 176.870 -0.004 0.000 1.083 38 L CA 1.655 56.520 54.840 0.041 0.000 0.752 38 L CB -1.357 40.721 42.059 0.033 0.000 0.899 38 L HN 0.862 nan 8.230 nan 0.000 0.433 39 F N -0.655 119.204 119.950 -0.150 0.000 2.043 39 F HA -0.329 4.198 4.527 0.000 0.000 0.297 39 F C 1.915 177.508 175.800 -0.345 0.000 1.118 39 F CA 2.361 60.174 58.000 -0.312 0.000 1.202 39 F CB -0.742 37.989 39.000 -0.448 0.000 0.965 39 F HN 0.145 nan 8.300 nan 0.000 0.482 40 W N 0.713 122.111 121.300 0.163 0.000 2.436 40 W HA -0.082 4.578 4.660 0.000 0.000 0.284 40 W C 2.631 179.132 176.519 -0.030 0.000 1.225 40 W CA 1.072 58.465 57.345 0.080 0.000 1.271 40 W CB -0.422 29.145 29.460 0.178 0.000 1.114 40 W HN -0.019 nan 8.180 nan 0.000 0.559 41 K N 0.913 121.401 120.400 0.147 0.000 2.063 41 K HA -0.204 4.116 4.320 0.000 0.000 0.208 41 K C 1.754 178.285 176.600 -0.115 0.000 1.048 41 K CA 1.542 57.849 56.287 0.034 0.000 0.928 41 K CB -0.487 32.026 32.500 0.022 0.000 0.713 41 K HN 0.194 nan 8.250 nan 0.000 0.442 42 L N -0.074 120.962 121.223 -0.312 0.000 2.027 42 L HA -0.183 4.157 4.340 0.000 0.000 0.206 42 L C 2.601 179.031 176.870 -0.733 0.000 1.074 42 L CA 1.394 55.808 54.840 -0.710 0.000 0.745 42 L CB -0.722 40.595 42.059 -1.238 0.000 0.898 42 L HN 0.493 nan 8.230 nan 0.000 0.433 43 W N 1.652 122.510 121.300 -0.737 0.000 2.335 43 W HA -0.231 4.429 4.660 0.000 0.000 0.311 43 W C 2.219 178.696 176.519 -0.071 0.000 1.213 43 W CA 1.664 58.815 57.345 -0.323 0.000 1.274 43 W CB -0.244 28.997 29.460 -0.365 0.000 1.148 43 W HN 0.274 nan 8.180 nan 0.000 0.498 44 N N 0.427 119.101 118.700 -0.042 0.000 2.166 44 N HA -0.123 4.617 4.740 0.000 0.000 0.186 44 N C 1.888 177.295 175.510 -0.172 0.000 1.019 44 N CA 1.877 54.873 53.050 -0.088 0.000 0.856 44 N CB -1.257 37.276 38.487 0.078 0.000 0.993 44 N HN 0.276 nan 8.380 nan 0.000 0.426 45 G N -0.161 108.551 108.800 -0.147 0.000 2.509 45 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 45 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 45 G C 1.242 176.056 174.900 -0.143 0.000 1.124 45 G CA 1.078 46.107 45.100 -0.118 0.000 0.776 45 G HN 0.489 nan 8.290 nan 0.000 0.547 46 S N -0.642 114.920 115.700 -0.229 0.000 2.650 46 S HA 0.227 4.697 4.470 0.000 0.000 0.240 46 S C 1.682 176.006 174.600 -0.459 0.000 1.007 46 S CA -0.204 57.858 58.200 -0.230 0.000 0.984 46 S CB 0.353 63.538 63.200 -0.026 0.000 0.910 46 S HN 0.075 nan 8.310 nan 0.000 0.509 47 L N 3.588 124.479 121.223 -0.553 0.000 2.131 47 L HA -0.080 4.260 4.340 0.000 0.000 0.210 47 L C 2.164 178.823 176.870 -0.351 0.000 1.092 47 L CA 2.387 56.848 54.840 -0.631 0.000 0.759 47 L CB -0.732 41.058 42.059 -0.449 0.000 0.903 47 L HN 0.520 nan 8.230 nan 0.000 0.435 48 D N -2.468 117.796 120.400 -0.226 0.000 2.149 48 D HA -0.222 4.418 4.640 0.000 0.000 0.198 48 D C 1.674 177.886 176.300 -0.148 0.000 0.990 48 D CA 1.889 55.803 54.000 -0.142 0.000 0.839 48 D CB -0.724 40.013 40.800 -0.104 0.000 0.948 48 D HN 0.334 nan 8.370 nan 0.000 0.460 49 T N 0.841 115.286 114.554 -0.182 0.000 2.777 49 T HA 0.011 4.361 4.350 0.000 0.000 0.266 49 T C 2.201 176.809 174.700 -0.155 0.000 1.040 49 T CA 1.746 63.755 62.100 -0.152 0.000 1.141 49 T CB -0.408 68.369 68.868 -0.152 0.000 0.868 49 T HN 0.399 nan 8.240 nan 0.000 0.444 50 A N 1.036 123.696 122.820 -0.267 0.000 1.908 50 A HA -0.068 4.252 4.320 0.000 0.000 0.218 50 A C 2.568 180.106 177.584 -0.076 0.000 1.181 50 A CA 1.379 53.268 52.037 -0.246 0.000 0.627 50 A CB -1.056 17.534 19.000 -0.682 0.000 0.818 50 A HN 0.356 nan 8.150 nan 0.000 0.445 51 V N 0.057 119.921 119.914 -0.082 0.000 2.407 51 V HA -0.257 3.863 4.120 0.000 0.000 0.248 51 V C 2.679 178.728 176.094 -0.076 0.000 1.055 51 V CA 2.017 64.294 62.300 -0.038 0.000 1.049 51 V CB -0.707 31.100 31.823 -0.028 0.000 0.662 51 V HN 0.546 nan 8.190 nan 0.000 0.455 52 Q N -0.452 119.306 119.800 -0.070 0.000 2.167 52 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 52 Q C 2.362 178.338 176.000 -0.040 0.000 0.970 52 Q CA 1.220 56.989 55.803 -0.056 0.000 0.855 52 Q CB -0.590 28.116 28.738 -0.053 0.000 0.911 52 Q HN 0.573 nan 8.270 nan 0.000 0.438 53 V N 1.136 121.028 119.914 -0.037 0.000 2.343 53 V HA -0.233 3.887 4.120 0.000 0.000 0.247 53 V C 2.327 178.381 176.094 -0.067 0.000 1.051 53 V CA 1.326 63.614 62.300 -0.021 0.000 1.036 53 V CB -0.584 31.218 31.823 -0.034 0.000 0.654 53 V HN 0.279 nan 8.190 nan 0.000 0.451 54 L N -0.347 120.776 121.223 -0.166 0.000 2.353 54 L HA -0.138 4.202 4.340 0.000 0.000 0.220 54 L C 2.339 179.123 176.870 -0.143 0.000 1.133 54 L CA 0.974 55.660 54.840 -0.257 0.000 0.798 54 L CB -0.395 41.389 42.059 -0.459 0.000 0.922 54 L HN 0.356 nan 8.230 nan 0.000 0.445 55 Q N -0.206 119.540 119.800 -0.091 0.000 2.360 55 Q HA 0.054 4.394 4.340 0.000 0.000 0.202 55 Q C 0.836 176.820 176.000 -0.027 0.000 0.915 55 Q CA 0.217 55.982 55.803 -0.063 0.000 0.943 55 Q CB -0.063 28.640 28.738 -0.059 0.000 1.064 55 Q HN 0.513 nan 8.270 nan 0.000 0.511 56 T N -1.559 113.000 114.554 0.009 0.000 2.898 56 T HA 0.070 4.420 4.350 0.000 0.000 0.301 56 T C 0.823 175.519 174.700 -0.006 0.000 1.049 56 T CA -0.519 61.596 62.100 0.026 0.000 1.095 56 T CB 1.087 70.004 68.868 0.081 0.000 0.976 56 T HN -0.103 nan 8.240 nan 0.000 0.539 57 D N 0.062 120.450 120.400 -0.019 0.000 2.182 57 D HA -0.106 4.534 4.640 0.000 0.000 0.201 57 D C 1.390 177.613 176.300 -0.128 0.000 0.986 57 D CA 1.241 55.205 54.000 -0.061 0.000 0.847 57 D CB -0.423 40.351 40.800 -0.043 0.000 0.942 57 D HN 0.758 nan 8.370 nan 0.000 0.467 58 Y N 0.331 120.482 120.300 -0.250 0.000 2.053 58 Y HA -0.289 4.261 4.550 0.000 0.000 0.277 58 Y C 2.014 177.522 175.900 -0.654 0.000 1.159 58 Y CA 1.706 59.527 58.100 -0.464 0.000 1.125 58 Y CB -0.433 37.713 38.460 -0.524 0.000 0.969 58 Y HN -0.135 nan 8.280 nan 0.000 0.492 59 F N 0.086 119.912 119.950 -0.206 0.000 2.367 59 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 59 F C 2.141 177.744 175.800 -0.328 0.000 1.094 59 F CA 1.072 58.851 58.000 -0.367 0.000 1.409 59 F CB -0.437 38.330 39.000 -0.388 0.000 1.064 59 F HN -0.070 nan 8.300 nan 0.000 0.528 60 K N -0.124 120.212 120.400 -0.107 0.000 2.147 60 K HA -0.099 4.221 4.320 0.000 0.000 0.205 60 K C 2.399 178.889 176.600 -0.184 0.000 1.049 60 K CA 1.210 57.423 56.287 -0.122 0.000 0.936 60 K CB -0.729 31.714 32.500 -0.095 0.000 0.722 60 K HN 0.343 nan 8.250 nan 0.000 0.446 61 G N 1.281 109.902 108.800 -0.299 0.000 2.403 61 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 61 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 61 G C 1.429 176.046 174.900 -0.471 0.000 1.154 61 G CA 0.221 45.102 45.100 -0.366 0.000 0.784 61 G HN 0.032 nan 8.290 nan 0.000 0.538 62 I N 1.932 122.130 120.570 -0.620 0.000 2.127 62 I HA -0.199 3.971 4.170 0.000 0.000 0.241 62 I C 3.276 179.255 176.117 -0.230 0.000 1.075 62 I CA 1.539 62.496 61.300 -0.571 0.000 1.334 62 I CB -1.235 36.407 38.000 -0.598 0.000 1.040 62 I HN 0.269 nan 8.210 nan 0.000 0.405 63 A N 0.633 123.364 122.820 -0.149 0.000 1.902 63 A HA -0.087 4.233 4.320 0.000 0.000 0.217 63 A C 2.405 179.975 177.584 -0.022 0.000 1.181 63 A CA 1.960 53.973 52.037 -0.039 0.000 0.623 63 A CB -0.691 18.308 19.000 -0.002 0.000 0.818 63 A HN 0.455 nan 8.150 nan 0.000 0.443 64 A N -2.129 120.659 122.820 -0.054 0.000 2.169 64 A HA 0.402 4.722 4.320 0.000 0.000 0.212 64 A C 1.889 179.470 177.584 -0.004 0.000 1.153 64 A CA 1.255 53.276 52.037 -0.026 0.000 0.756 64 A CB -0.839 18.135 19.000 -0.042 0.000 0.813 64 A HN 1.909 nan 8.150 nan 0.000 0.471 65 G N -1.068 107.741 108.800 0.014 0.000 2.148 65 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 65 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 65 G C 0.784 175.773 174.900 0.147 0.000 0.981 65 G CA 1.452 46.629 45.100 0.129 0.000 0.670 65 G HN 1.374 nan 8.290 nan 0.000 0.528 66 T N -2.294 112.277 114.554 0.029 0.000 3.044 66 T HA 0.547 4.897 4.350 0.000 0.000 0.260 66 T C 0.906 175.579 174.700 -0.046 0.000 1.019 66 T CA 0.329 62.438 62.100 0.015 0.000 0.921 66 T CB 0.640 69.494 68.868 -0.024 0.000 1.053 66 T HN 0.947 nan 8.240 nan 0.000 0.533 67 L N 3.562 124.650 121.223 -0.225 0.000 2.578 67 L HA 0.224 4.564 4.340 0.000 0.000 0.279 67 L C 0.181 177.018 176.870 -0.056 0.000 1.227 67 L CA 0.062 54.677 54.840 -0.374 0.000 0.900 67 L CB -0.027 41.432 42.059 -1.000 0.000 1.144 67 L HN 0.175 nan 8.230 nan 0.000 0.496 68 D N 7.064 127.450 120.400 -0.024 0.000 2.472 68 D HA 0.008 4.648 4.640 0.000 0.000 0.248 68 D C -1.736 174.676 176.300 0.187 0.000 1.174 68 D CA -1.368 52.680 54.000 0.080 0.000 0.883 68 D CB 1.399 42.231 40.800 0.053 0.000 1.149 68 D HN 0.422 nan 8.370 nan 0.000 0.488 69 P HA -0.102 nan 4.420 nan 0.000 0.219 69 P C 0.937 178.448 177.300 0.352 0.000 1.146 69 P CA 0.789 64.101 63.100 0.354 0.000 0.808 69 P CB 0.273 32.117 31.700 0.240 0.000 0.779 70 N N -0.502 118.339 118.700 0.235 0.000 2.270 70 N HA -0.079 4.661 4.740 0.000 0.000 0.181 70 N C 1.668 177.296 175.510 0.196 0.000 1.016 70 N CA 1.349 54.520 53.050 0.203 0.000 0.870 70 N CB -0.447 38.122 38.487 0.136 0.000 0.979 70 N HN 0.103 nan 8.380 nan 0.000 0.431 71 A N 0.775 123.703 122.820 0.182 0.000 1.897 71 A HA -0.162 4.158 4.320 0.000 0.000 0.215 71 A C 2.104 179.839 177.584 0.250 0.000 1.181 71 A CA 0.840 52.977 52.037 0.167 0.000 0.620 71 A CB -0.966 18.100 19.000 0.111 0.000 0.821 71 A HN 0.360 nan 8.150 nan 0.000 0.443 72 Y N 0.935 121.354 120.300 0.198 0.000 2.081 72 Y HA -0.163 4.387 4.550 0.000 0.000 0.280 72 Y C 2.426 178.524 175.900 0.330 0.000 1.163 72 Y CA 1.833 60.123 58.100 0.317 0.000 1.135 72 Y CB -0.773 37.940 38.460 0.422 0.000 0.970 72 Y HN 0.211 nan 8.280 nan 0.000 0.498 73 G N -1.422 107.558 108.800 0.301 0.000 2.394 73 G HA2 -0.263 3.697 3.960 0.000 0.000 0.215 73 G HA3 -0.263 3.697 3.960 0.000 0.000 0.215 73 G C 1.889 176.830 174.900 0.069 0.000 1.165 73 G CA 0.925 46.179 45.100 0.256 0.000 0.784 73 G HN 0.483 nan 8.290 nan 0.000 0.535 74 S N -0.435 115.328 115.700 0.105 0.000 2.370 74 S HA -0.048 4.422 4.470 0.000 0.000 0.226 74 S C 1.432 176.014 174.600 -0.030 0.000 1.033 74 S CA 0.709 58.939 58.200 0.051 0.000 1.011 74 S CB -0.354 62.886 63.200 0.066 0.000 0.852 74 S HN 0.193 nan 8.310 nan 0.000 0.457 78 Q N 0.491 120.203 119.800 -0.146 0.000 2.167 78 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 78 Q C 1.487 177.434 176.000 -0.088 0.000 0.970 78 Q CA 1.775 57.518 55.803 -0.099 0.000 0.855 78 Q CB -0.039 28.639 28.738 -0.099 0.000 0.911 78 Q HN 0.627 nan 8.270 nan 0.000 0.438 79 D N -0.030 120.273 120.400 -0.162 0.000 2.178 79 D HA -0.090 4.550 4.640 0.000 0.000 0.202 79 D C 1.836 177.811 176.300 -0.541 0.000 0.974 79 D CA 1.177 55.083 54.000 -0.156 0.000 0.841 79 D CB -0.332 40.492 40.800 0.040 0.000 0.953 79 D HN 0.353 nan 8.370 nan 0.000 0.478 80 G N 0.095 108.247 108.800 -1.080 0.000 2.433 80 G HA2 -0.329 3.631 3.960 0.000 0.000 0.216 80 G HA3 -0.329 3.631 3.960 0.000 0.000 0.216 80 G C 1.592 175.699 174.900 -1.322 0.000 1.186 80 G CA 0.824 44.750 45.100 -1.957 0.000 0.779 80 G HN 0.315 nan 8.290 nan 0.000 0.543 81 Y N 0.352 120.245 120.300 -0.678 0.000 2.081 81 Y HA -0.309 4.241 4.550 0.000 0.000 0.280 81 Y C 2.508 178.286 175.900 -0.203 0.000 1.163 81 Y CA 2.224 60.162 58.100 -0.269 0.000 1.135 81 Y CB -0.624 37.767 38.460 -0.116 0.000 0.970 81 Y HN 0.275 nan 8.280 nan 0.000 0.498 82 Y N -0.013 120.138 120.300 -0.249 0.000 2.165 82 Y HA -0.302 4.248 4.550 0.000 0.000 0.286 82 Y C 2.459 178.185 175.900 -0.289 0.000 1.155 82 Y CA 1.888 59.822 58.100 -0.277 0.000 1.164 82 Y CB -0.939 37.413 38.460 -0.180 0.000 0.978 82 Y HN 0.304 nan 8.280 nan 0.000 0.513 83 C N -0.243 118.967 119.300 -0.150 0.000 2.450 83 C HA -0.088 4.372 4.460 0.000 0.000 0.279 83 C C 2.496 177.512 174.990 0.044 0.000 1.335 83 C CA 0.343 59.365 59.018 0.007 0.000 1.749 83 C CB -1.714 26.147 27.740 0.201 0.000 1.963 83 C HN 0.563 nan 8.230 nan 0.000 0.501 84 F N 1.670 121.534 119.950 -0.145 0.000 2.095 84 F HA -0.096 4.431 4.527 0.000 0.000 0.298 84 F C 2.583 178.238 175.800 -0.242 0.000 1.104 84 F CA 1.257 59.171 58.000 -0.144 0.000 1.232 84 F CB -1.112 37.787 39.000 -0.168 0.000 0.987 84 F HN 0.208 nan 8.300 nan 0.000 0.475 85 R N -0.209 120.154 120.500 -0.228 0.000 2.092 85 R HA -0.066 4.274 4.340 0.000 0.000 0.231 85 R C 2.556 178.599 176.300 -0.429 0.000 1.119 85 R CA 1.070 56.945 56.100 -0.374 0.000 0.970 85 R CB -1.129 28.833 30.300 -0.563 0.000 0.864 85 R HN 0.388 nan 8.270 nan 0.000 0.440 86 G N 1.341 109.815 108.800 -0.543 0.000 2.418 86 G HA2 -0.294 3.667 3.960 0.000 0.000 0.217 86 G HA3 -0.294 3.667 3.960 0.000 0.000 0.217 86 G C 1.483 176.003 174.900 -0.633 0.000 1.158 86 G CA 0.245 44.923 45.100 -0.703 0.000 0.771 86 G HN 0.164 nan 8.290 nan 0.000 0.545 87 R N 0.910 121.194 120.500 -0.359 0.000 2.083 87 R HA -0.110 4.230 4.340 0.000 0.000 0.237 87 R C 1.942 178.152 176.300 -0.150 0.000 1.137 87 R CA 1.945 57.943 56.100 -0.171 0.000 0.951 87 R CB -0.667 29.693 30.300 0.100 0.000 0.851 87 R HN 0.222 nan 8.270 nan 0.000 0.434 88 D N 0.787 121.087 120.400 -0.166 0.000 2.144 88 D HA -0.136 4.504 4.640 0.000 0.000 0.199 88 D C 1.492 177.658 176.300 -0.224 0.000 0.984 88 D CA 1.116 55.019 54.000 -0.162 0.000 0.834 88 D CB -0.337 40.369 40.800 -0.157 0.000 0.955 88 D HN 0.295 nan 8.370 nan 0.000 0.465 89 D N -0.260 119.936 120.400 -0.340 0.000 2.117 89 D HA -0.150 4.490 4.640 0.000 0.000 0.197 89 D C 1.975 177.997 176.300 -0.464 0.000 0.987 89 D CA 0.742 54.483 54.000 -0.432 0.000 0.829 89 D CB -0.425 40.025 40.800 -0.583 0.000 0.961 89 D HN 0.303 nan 8.370 nan 0.000 0.460 90 Y N 1.373 121.422 120.300 -0.418 0.000 2.242 90 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 90 Y C 2.494 178.247 175.900 -0.245 0.000 1.137 90 Y CA 0.882 58.753 58.100 -0.382 0.000 1.181 90 Y CB -0.598 37.653 38.460 -0.349 0.000 0.989 90 Y HN -0.072 nan 8.280 nan 0.000 0.527 91 A N -0.782 122.010 122.820 -0.046 0.000 1.902 91 A HA -0.189 4.131 4.320 0.000 0.000 0.217 91 A C 2.303 179.843 177.584 -0.073 0.000 1.181 91 A CA 2.257 54.271 52.037 -0.038 0.000 0.623 91 A CB -1.179 17.795 19.000 -0.044 0.000 0.818 91 A HN 0.402 nan 8.150 nan 0.000 0.443 92 T N 0.219 114.690 114.554 -0.138 0.000 2.746 92 T HA -0.003 4.347 4.350 0.000 0.000 0.267 92 T C 2.211 176.808 174.700 -0.172 0.000 1.039 92 T CA 1.520 63.530 62.100 -0.150 0.000 1.142 92 T CB -0.406 68.347 68.868 -0.191 0.000 0.866 92 T HN 0.591 nan 8.240 nan 0.000 0.444 93 A N 1.399 124.046 122.820 -0.288 0.000 1.933 93 A HA 0.183 4.503 4.320 0.000 0.000 0.218 93 A C 2.640 180.181 177.584 -0.071 0.000 1.175 93 A CA 1.758 53.552 52.037 -0.405 0.000 0.628 93 A CB -1.066 17.301 19.000 -1.055 0.000 0.814 93 A HN 0.497 nan 8.150 nan 0.000 0.444 94 A N -0.939 121.925 122.820 0.074 0.000 1.883 94 A HA -0.123 4.197 4.320 0.000 0.000 0.217 94 A C 2.314 179.962 177.584 0.106 0.000 1.186 94 A CA 2.382 54.553 52.037 0.222 0.000 0.624 94 A CB -1.335 17.762 19.000 0.162 0.000 0.822 94 A HN 0.417 nan 8.150 nan 0.000 0.444 95 T N -1.071 113.503 114.554 0.032 0.000 2.746 95 T HA -0.166 4.184 4.350 0.000 0.000 0.267 95 T C 1.718 176.424 174.700 0.010 0.000 1.039 95 T CA 1.667 63.773 62.100 0.010 0.000 1.142 95 T CB -0.504 68.353 68.868 -0.019 0.000 0.866 95 T HN 0.560 nan 8.240 nan 0.000 0.444 96 C N 1.607 120.905 119.300 -0.003 0.000 2.594 96 C HA 0.598 5.058 4.460 0.000 0.000 0.265 96 C C 1.534 176.539 174.990 0.025 0.000 1.351 96 C CA -1.397 57.616 59.018 -0.010 0.000 1.744 96 C CB -1.370 26.338 27.740 -0.052 0.000 1.890 96 C HN 0.551 nan 8.230 nan 0.000 0.551 97 A N 0.628 123.494 122.820 0.076 0.000 2.409 97 A HA 0.344 4.664 4.320 0.000 0.000 0.267 97 A C 0.842 178.460 177.584 0.056 0.000 1.127 97 A CA 0.176 52.273 52.037 0.100 0.000 0.795 97 A CB 0.309 19.425 19.000 0.193 0.000 1.061 97 A HN 0.443 nan 8.150 nan 0.000 0.502 98 Q N 0.791 120.615 119.800 0.039 0.000 2.402 98 Q HA 0.051 4.391 4.340 0.000 0.000 0.206 98 Q C 0.005 176.024 176.000 0.032 0.000 0.919 98 Q CA 0.817 56.639 55.803 0.031 0.000 0.923 98 Q CB 0.140 28.894 28.738 0.026 0.000 1.048 98 Q HN 0.920 nan 8.270 nan 0.000 0.515 99 D N -0.326 120.092 120.400 0.031 0.000 2.312 99 D HA -0.009 4.631 4.640 0.000 0.000 0.252 99 D C 0.863 177.175 176.300 0.019 0.000 1.150 99 D CA -0.007 54.014 54.000 0.036 0.000 0.870 99 D CB 0.981 41.807 40.800 0.044 0.000 1.153 99 D HN -0.101 nan 8.370 nan 0.000 0.457 100 E N 1.976 122.194 120.200 0.030 0.000 2.072 100 E HA -0.150 4.200 4.350 0.000 0.000 0.191 100 E C 1.464 178.071 176.600 0.011 0.000 0.985 100 E CA 1.621 58.033 56.400 0.021 0.000 0.801 100 E CB -0.242 29.471 29.700 0.023 0.000 0.750 100 E HN 0.589 nan 8.360 nan 0.000 0.452 101 T N 0.954 115.521 114.554 0.023 0.000 2.720 101 T HA -0.110 4.240 4.350 0.000 0.000 0.268 101 T C 1.826 176.488 174.700 -0.062 0.000 1.037 101 T CA 1.409 63.520 62.100 0.018 0.000 1.144 101 T CB -0.261 68.655 68.868 0.080 0.000 0.864 101 T HN 0.134 nan 8.240 nan 0.000 0.444 102 L N 0.218 121.339 121.223 -0.171 0.000 2.156 102 L HA 0.007 4.347 4.340 0.000 0.000 0.208 102 L C 2.841 179.488 176.870 -0.372 0.000 1.095 102 L CA 0.996 55.558 54.840 -0.463 0.000 0.770 102 L CB -0.416 41.283 42.059 -0.601 0.000 0.914 102 L HN 0.157 nan 8.230 nan 0.000 0.439 103 R N 0.506 120.957 120.500 -0.082 0.000 2.083 103 R HA -0.200 4.140 4.340 0.000 0.000 0.237 103 R C 2.139 178.460 176.300 0.036 0.000 1.137 103 R CA 1.757 57.886 56.100 0.048 0.000 0.951 103 R CB -0.043 30.285 30.300 0.047 0.000 0.851 103 R HN 0.393 nan 8.270 nan 0.000 0.434 104 E N -0.635 119.570 120.200 0.008 0.000 2.072 104 E HA -0.212 4.138 4.350 0.000 0.000 0.191 104 E C 1.756 178.365 176.600 0.015 0.000 0.985 104 E CA 1.200 57.612 56.400 0.019 0.000 0.801 104 E CB -0.214 29.501 29.700 0.025 0.000 0.750 104 E HN 0.297 nan 8.360 nan 0.000 0.452 105 F N 0.922 120.763 119.950 -0.181 0.000 2.102 105 F HA -0.217 4.310 4.527 0.000 0.000 0.298 105 F C 1.802 177.537 175.800 -0.108 0.000 1.105 105 F CA 1.360 59.234 58.000 -0.210 0.000 1.239 105 F CB -0.194 38.579 39.000 -0.378 0.000 0.991 105 F HN -0.093 nan 8.300 nan 0.000 0.474 106 F N 0.845 120.787 119.950 -0.014 0.000 2.146 106 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 106 F C 2.400 178.116 175.800 -0.140 0.000 1.096 106 F CA 1.142 59.105 58.000 -0.063 0.000 1.275 106 F CB -1.306 37.765 39.000 0.119 0.000 1.008 106 F HN -0.089 nan 8.300 nan 0.000 0.480 107 K N 0.112 120.570 120.400 0.096 0.000 2.032 107 K HA -0.175 4.145 4.320 0.000 0.000 0.209 107 K C 2.300 178.864 176.600 -0.061 0.000 1.048 107 K CA 1.421 57.720 56.287 0.020 0.000 0.927 107 K CB -0.524 31.989 32.500 0.021 0.000 0.712 107 K HN 0.229 nan 8.250 nan 0.000 0.441 108 A N 1.581 124.331 122.820 -0.118 0.000 1.933 108 A HA -0.154 4.166 4.320 0.000 0.000 0.218 108 A C 1.891 179.337 177.584 -0.229 0.000 1.175 108 A CA 1.349 53.297 52.037 -0.148 0.000 0.628 108 A CB -0.170 18.746 19.000 -0.139 0.000 0.814 108 A HN 0.105 nan 8.150 nan 0.000 0.444 109 K N -0.011 120.127 120.400 -0.436 0.000 2.097 109 K HA -0.015 4.305 4.320 0.000 0.000 0.205 109 K C 2.271 178.647 176.600 -0.374 0.000 1.050 109 K CA 1.250 57.171 56.287 -0.611 0.000 0.938 109 K CB -0.805 30.866 32.500 -1.382 0.000 0.718 109 K HN 0.442 nan 8.250 nan 0.000 0.442 110 A N 1.818 124.485 122.820 -0.255 0.000 1.908 110 A HA -0.232 4.088 4.320 0.000 0.000 0.218 110 A C 2.200 179.815 177.584 0.050 0.000 1.181 110 A CA 2.178 54.185 52.037 -0.049 0.000 0.627 110 A CB -0.363 18.634 19.000 -0.004 0.000 0.818 110 A HN 0.214 nan 8.150 nan 0.000 0.445 111 K N 0.315 120.723 120.400 0.013 0.000 2.097 111 K HA -0.030 4.290 4.320 0.000 0.000 0.205 111 K C 2.107 178.757 176.600 0.083 0.000 1.050 111 K CA 1.878 58.190 56.287 0.042 0.000 0.938 111 K CB -0.509 31.995 32.500 0.006 0.000 0.718 111 K HN 0.350 nan 8.250 nan 0.000 0.442 112 S N -0.262 115.483 115.700 0.076 0.000 2.382 112 S HA -0.105 4.365 4.470 0.000 0.000 0.228 112 S C 1.622 176.377 174.600 0.257 0.000 1.027 112 S CA 1.169 59.442 58.200 0.121 0.000 0.991 112 S CB -0.466 62.783 63.200 0.082 0.000 0.823 112 S HN 0.319 nan 8.310 nan 0.000 0.469 113 Y N 2.190 122.596 120.300 0.177 0.000 2.200 113 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 113 Y C 2.368 178.432 175.900 0.273 0.000 1.137 113 Y CA 1.000 59.281 58.100 0.302 0.000 1.163 113 Y CB -0.563 37.983 38.460 0.144 0.000 0.988 113 Y HN 0.182 nan 8.280 nan 0.000 0.518 114 D N 0.104 120.693 120.400 0.315 0.000 2.133 114 D HA -0.190 4.450 4.640 0.000 0.000 0.195 114 D C 1.928 178.340 176.300 0.186 0.000 0.997 114 D CA 1.638 55.776 54.000 0.231 0.000 0.840 114 D CB -0.230 40.656 40.800 0.144 0.000 0.947 114 D HN 0.501 nan 8.370 nan 0.000 0.452 115 E N -0.633 119.654 120.200 0.144 0.000 2.047 115 E HA -0.192 4.158 4.350 0.000 0.000 0.191 115 E C 2.058 178.691 176.600 0.056 0.000 0.987 115 E CA 0.595 57.043 56.400 0.080 0.000 0.799 115 E CB -0.203 29.527 29.700 0.050 0.000 0.752 115 E HN 0.317 nan 8.360 nan 0.000 0.449 116 Y N 2.258 122.540 120.300 -0.029 0.000 2.181 116 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 116 Y C 1.694 177.569 175.900 -0.041 0.000 1.146 116 Y CA 1.405 59.430 58.100 -0.125 0.000 1.164 116 Y CB -0.140 38.162 38.460 -0.263 0.000 0.982 116 Y HN -0.022 nan 8.280 nan 0.000 0.515 117 N N 0.812 119.530 118.700 0.029 0.000 2.520 117 N HA -0.136 4.604 4.740 0.000 0.000 0.185 117 N C 1.413 176.929 175.510 0.010 0.000 1.068 117 N CA 1.261 54.377 53.050 0.110 0.000 0.911 117 N CB -0.288 38.447 38.487 0.414 0.000 0.961 117 N HN 0.587 nan 8.380 nan 0.000 0.446 118 E N -0.337 119.867 120.200 0.006 0.000 2.209 118 E HA -0.168 4.182 4.350 0.000 0.000 0.196 118 E C 1.670 178.210 176.600 -0.099 0.000 0.993 118 E CA 1.123 57.554 56.400 0.052 0.000 0.819 118 E CB -0.125 29.574 29.700 -0.001 0.000 0.745 118 E HN 0.238 nan 8.360 nan 0.000 0.477 119 T N -0.400 113.935 114.554 -0.365 0.000 2.720 119 T HA -0.192 4.158 4.350 0.000 0.000 0.268 119 T C 1.371 175.919 174.700 -0.252 0.000 1.037 119 T CA 1.321 63.156 62.100 -0.442 0.000 1.144 119 T CB -0.191 68.197 68.868 -0.801 0.000 0.864 119 T HN 0.206 nan 8.240 nan 0.000 0.444 120 Y N 0.539 120.758 120.300 -0.134 0.000 2.263 120 Y HA 0.011 4.561 4.550 0.000 0.000 0.292 120 Y C 2.757 178.715 175.900 0.097 0.000 1.130 120 Y CA 0.975 59.054 58.100 -0.035 0.000 1.179 120 Y CB -0.634 37.659 38.460 -0.280 0.000 0.998 120 Y HN 0.406 nan 8.280 nan 0.000 0.532 121 H N -0.392 118.871 119.070 0.322 0.000 2.389 121 H HA -0.073 4.483 4.556 0.000 0.000 0.299 121 H C 1.749 177.093 175.328 0.027 0.000 1.081 121 H CA 1.644 57.810 56.048 0.197 0.000 1.345 121 H CB -0.015 29.818 29.762 0.118 0.000 1.393 121 H HN 0.491 nan 8.280 nan 0.000 0.520 122 Q N -0.599 119.240 119.800 0.065 0.000 2.263 122 Q HA 0.019 4.359 4.340 0.000 0.000 0.196 122 Q C 2.211 177.987 176.000 -0.372 0.000 0.965 122 Q CA 1.081 56.812 55.803 -0.120 0.000 0.851 122 Q CB 0.311 29.012 28.738 -0.062 0.000 0.948 122 Q HN 0.239 nan 8.270 nan 0.000 0.516 123 T N -0.243 114.172 114.554 -0.232 0.000 2.857 123 T HA -0.101 4.249 4.350 0.000 0.000 0.266 123 T C 0.752 175.203 174.700 -0.416 0.000 1.048 123 T CA 0.947 62.870 62.100 -0.296 0.000 1.139 123 T CB -0.163 68.619 68.868 -0.144 0.000 0.874 123 T HN 0.340 nan 8.240 nan 0.000 0.455 124 W N 0.701 121.932 121.300 -0.115 0.000 3.220 124 W HA 0.287 4.947 4.660 0.000 0.000 0.328 124 W C 0.332 176.961 176.519 0.184 0.000 1.205 124 W CA -0.463 56.943 57.345 0.101 0.000 1.773 124 W CB -0.044 29.530 29.460 0.191 0.000 1.086 124 W HN 0.359 nan 8.180 nan 0.000 0.622 125 H N -0.712 118.532 119.070 0.290 0.000 2.862 125 H HA -0.160 4.396 4.556 0.000 0.000 0.290 125 H C -0.260 175.236 175.328 0.279 0.000 1.211 125 H CA 0.985 57.171 56.048 0.230 0.000 1.140 125 H CB -2.079 27.768 29.762 0.141 0.000 1.341 125 H HN 0.144 nan 8.280 nan 0.000 0.392 126 L N 0.594 122.069 121.223 0.421 0.000 2.282 126 L HA 0.318 4.658 4.340 0.000 0.000 0.288 126 L C 1.797 178.949 176.870 0.470 0.000 1.033 126 L CA -0.224 54.878 54.840 0.437 0.000 0.807 126 L CB 1.860 44.204 42.059 0.476 0.000 1.209 126 L HN 0.046 nan 8.230 nan 0.000 0.423 127 R N 2.271 122.958 120.500 0.313 0.000 2.062 127 R HA 0.047 4.387 4.340 0.000 0.000 0.226 127 R C -0.054 176.240 176.300 -0.009 0.000 1.125 127 R CA 1.007 57.217 56.100 0.184 0.000 0.966 127 R CB 0.545 30.901 30.300 0.093 0.000 0.861 127 R HN 0.869 nan 8.270 nan 0.000 0.433 128 E N -3.691 116.482 120.200 -0.045 0.000 2.403 128 E HA 0.210 4.560 4.350 0.000 0.000 0.280 128 E C -0.439 176.227 176.600 0.110 0.000 1.101 128 E CA -0.095 56.130 56.400 -0.293 0.000 0.856 128 E CB 0.557 30.157 29.700 -0.166 0.000 1.303 128 E HN -0.040 nan 8.360 nan 0.000 0.441 129 A N 1.263 124.180 122.820 0.162 0.000 1.908 129 A HA -0.207 4.113 4.320 0.000 0.000 0.218 129 A C 2.161 179.912 177.584 0.279 0.000 1.181 129 A CA 2.605 54.829 52.037 0.312 0.000 0.627 129 A CB -1.052 17.972 19.000 0.040 0.000 0.818 129 A HN 0.779 nan 8.150 nan 0.000 0.445 130 S N -0.693 115.093 115.700 0.144 0.000 2.474 130 S HA 0.068 4.538 4.470 0.000 0.000 0.235 130 S C 1.668 176.335 174.600 0.112 0.000 0.997 130 S CA 1.091 59.361 58.200 0.115 0.000 0.949 130 S CB -0.689 62.544 63.200 0.055 0.000 0.766 130 S HN 0.690 nan 8.310 nan 0.000 0.517 131 G N 0.664 109.542 108.800 0.130 0.000 2.985 131 G HA2 0.412 4.372 3.960 0.000 0.000 0.209 131 G HA3 0.412 4.372 3.960 0.000 0.000 0.209 131 G C 0.243 175.222 174.900 0.132 0.000 1.165 131 G CA -0.236 44.936 45.100 0.121 0.000 0.776 131 G HN 0.470 nan 8.290 nan 0.000 0.541 132 L N 0.175 121.491 121.223 0.156 0.000 2.333 132 L HA 0.578 4.918 4.340 0.000 0.000 0.269 132 L C -0.625 176.253 176.870 0.014 0.000 1.010 132 L CA -1.070 53.834 54.840 0.108 0.000 0.818 132 L CB 2.446 44.609 42.059 0.174 0.000 1.306 132 L HN -0.140 nan 8.230 nan 0.000 0.430 133 I N 3.227 123.762 120.570 -0.058 0.000 2.428 133 I HA 0.264 4.434 4.170 0.000 0.000 0.279 133 I C -1.964 174.018 176.117 -0.225 0.000 1.040 133 I CA -1.649 59.581 61.300 -0.117 0.000 1.171 133 I CB 1.204 39.170 38.000 -0.056 0.000 1.312 133 I HN 0.352 nan 8.210 nan 0.000 0.470 134 P HA 0.141 nan 4.420 nan 0.000 0.271 134 P C 0.333 177.474 177.300 -0.265 0.000 1.218 134 P CA -0.035 62.739 63.100 -0.544 0.000 0.780 134 P CB 0.840 31.919 31.700 -1.035 0.000 0.901 135 G N 1.103 109.793 108.800 -0.183 0.000 2.667 135 G HA2 0.138 4.098 3.960 0.000 0.000 0.250 135 G HA3 0.138 4.098 3.960 0.000 0.000 0.250 135 G C 1.012 175.858 174.900 -0.089 0.000 1.212 135 G CA -0.229 44.807 45.100 -0.106 0.000 0.874 135 G HN 0.460 nan 8.290 nan 0.000 0.561 136 T N 0.380 114.905 114.554 -0.048 0.000 2.684 136 T HA -0.128 4.222 4.350 0.000 0.000 0.267 136 T C 1.897 176.600 174.700 0.006 0.000 1.036 136 T CA 1.789 63.877 62.100 -0.020 0.000 1.148 136 T CB -0.214 68.651 68.868 -0.005 0.000 0.863 136 T HN 0.499 nan 8.240 nan 0.000 0.436 137 D N 0.671 121.082 120.400 0.018 0.000 2.097 137 D HA -0.018 4.622 4.640 0.000 0.000 0.195 137 D C 2.058 178.389 176.300 0.051 0.000 0.989 137 D CA 0.648 54.688 54.000 0.067 0.000 0.827 137 D CB -0.408 40.426 40.800 0.057 0.000 0.966 137 D HN 0.244 nan 8.370 nan 0.000 0.456 138 I N 0.779 121.369 120.570 0.033 0.000 2.315 138 I HA -0.236 3.934 4.170 0.000 0.000 0.248 138 I C 2.126 178.319 176.117 0.127 0.000 1.117 138 I CA 1.238 62.595 61.300 0.096 0.000 1.404 138 I CB -0.003 38.028 38.000 0.050 0.000 1.071 138 I HN -0.182 nan 8.210 nan 0.000 0.419 139 K N 0.716 121.136 120.400 0.033 0.000 2.026 139 K HA -0.206 4.114 4.320 0.000 0.000 0.208 139 K C 1.736 178.360 176.600 0.040 0.000 1.048 139 K CA 2.071 58.398 56.287 0.067 0.000 0.929 139 K CB -0.363 32.122 32.500 -0.025 0.000 0.713 139 K HN 0.266 nan 8.250 nan 0.000 0.439 140 D N -0.625 119.758 120.400 -0.028 0.000 2.117 140 D HA -0.183 4.457 4.640 0.000 0.000 0.197 140 D C 1.720 177.801 176.300 -0.365 0.000 0.987 140 D CA 0.969 54.903 54.000 -0.110 0.000 0.829 140 D CB -0.392 40.403 40.800 -0.009 0.000 0.961 140 D HN 0.242 nan 8.370 nan 0.000 0.460 141 Y N 1.701 121.557 120.300 -0.740 0.000 2.145 141 Y HA -0.095 4.455 4.550 -0.000 0.000 0.286 141 Y C 2.253 178.054 175.900 -0.165 0.000 1.145 141 Y CA 1.131 58.763 58.100 -0.779 0.000 1.148 141 Y CB -0.851 37.349 38.460 -0.433 0.000 0.981 141 Y HN -0.056 nan 8.280 nan 0.000 0.507 142 A N 0.086 122.909 122.820 0.005 0.000 1.933 142 A HA -0.183 4.137 4.320 0.000 0.000 0.218 142 A C 1.987 179.520 177.584 -0.084 0.000 1.175 142 A CA 1.906 53.869 52.037 -0.123 0.000 0.628 142 A CB -0.773 18.184 19.000 -0.072 0.000 0.814 142 A HN 0.464 nan 8.150 nan 0.000 0.444 143 D N -1.755 118.646 120.400 0.001 0.000 2.144 143 D HA -0.145 4.495 4.640 0.000 0.000 0.199 143 D C 1.634 177.989 176.300 0.091 0.000 0.984 143 D CA 1.348 55.366 54.000 0.030 0.000 0.834 143 D CB -0.402 40.427 40.800 0.048 0.000 0.955 143 D HN 0.578 nan 8.370 nan 0.000 0.465 144 Y N 1.901 122.199 120.300 -0.004 0.000 2.145 144 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 144 Y C 2.035 177.996 175.900 0.102 0.000 1.145 144 Y CA 1.547 59.710 58.100 0.104 0.000 1.148 144 Y CB -0.126 38.433 38.460 0.165 0.000 0.981 144 Y HN -0.010 nan 8.280 nan 0.000 0.507 145 E N -0.278 119.885 120.200 -0.062 0.000 2.077 145 E HA -0.208 4.142 4.350 0.000 0.000 0.193 145 E C 2.344 178.768 176.600 -0.294 0.000 0.989 145 E CA 1.008 57.261 56.400 -0.246 0.000 0.800 145 E CB -0.341 29.172 29.700 -0.312 0.000 0.746 145 E HN 0.542 nan 8.360 nan 0.000 0.452 146 A N 0.856 123.545 122.820 -0.218 0.000 1.972 146 A HA -0.211 4.109 4.320 0.000 0.000 0.219 146 A C 2.022 179.514 177.584 -0.152 0.000 1.169 146 A CA 1.306 53.223 52.037 -0.200 0.000 0.635 146 A CB -0.667 18.245 19.000 -0.145 0.000 0.810 146 A HN 0.415 nan 8.150 nan 0.000 0.446 147 Y N 0.687 120.863 120.300 -0.207 0.000 2.145 147 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 147 Y C 2.264 178.020 175.900 -0.240 0.000 1.145 147 Y CA 1.922 59.910 58.100 -0.187 0.000 1.148 147 Y CB -0.535 37.839 38.460 -0.142 0.000 0.981 147 Y HN 0.048 nan 8.280 nan 0.000 0.507 148 V N 0.848 120.430 119.914 -0.553 0.000 2.295 148 V HA -0.335 3.785 4.120 0.000 0.000 0.246 148 V C 2.748 178.577 176.094 -0.441 0.000 1.049 148 V CA 1.949 63.903 62.300 -0.576 0.000 1.024 148 V CB -1.692 29.864 31.823 -0.444 0.000 0.648 148 V HN 0.586 nan 8.190 nan 0.000 0.447 149 A N 0.260 122.840 122.820 -0.400 0.000 1.902 149 A HA -0.087 4.233 4.320 0.000 0.000 0.217 149 A C 2.302 179.699 177.584 -0.313 0.000 1.181 149 A CA 2.058 53.862 52.037 -0.388 0.000 0.623 149 A CB -0.940 17.808 19.000 -0.421 0.000 0.818 149 A HN 0.565 nan 8.150 nan 0.000 0.443 150 G N -2.344 106.283 108.800 -0.288 0.000 2.796 150 G HA2 0.243 4.203 3.960 0.000 0.000 0.210 150 G HA3 0.243 4.203 3.960 0.000 0.000 0.210 150 G C 1.227 175.998 174.900 -0.214 0.000 1.146 150 G CA 1.051 46.024 45.100 -0.212 0.000 0.779 150 G HN 0.490 nan 8.290 nan 0.000 0.535 151 S N -0.605 114.890 115.700 -0.342 0.000 2.589 151 S HA 0.411 4.881 4.470 0.000 0.000 0.235 151 S C 0.455 174.869 174.600 -0.311 0.000 1.051 151 S CA -0.376 57.626 58.200 -0.330 0.000 0.978 151 S CB 0.511 63.442 63.200 -0.449 0.000 0.929 151 S HN 0.098 nan 8.310 nan 0.000 0.523 152 L N 1.177 122.202 121.223 -0.330 0.000 2.304 152 L HA 0.753 5.093 4.340 0.000 0.000 0.268 152 L C 0.372 177.247 176.870 0.008 0.000 1.010 152 L CA -1.295 53.453 54.840 -0.153 0.000 0.813 152 L CB 0.774 42.703 42.059 -0.218 0.000 1.315 152 L HN 0.098 nan 8.230 nan 0.000 0.445 153 A N 0.477 123.405 122.820 0.180 0.000 2.520 153 A HA 0.114 4.434 4.320 0.000 0.000 0.235 153 A C 1.282 178.912 177.584 0.077 0.000 1.065 153 A CA 0.117 52.230 52.037 0.127 0.000 0.764 153 A CB 0.217 19.292 19.000 0.124 0.000 1.002 153 A HN 0.833 nan 8.150 nan 0.000 0.502 154 S N 2.297 118.011 115.700 0.022 0.000 2.365 154 S HA -0.127 4.343 4.470 0.000 0.000 0.225 154 S C -0.600 174.048 174.600 0.081 0.000 1.039 154 S CA 2.196 60.440 58.200 0.074 0.000 1.033 154 S CB -1.169 62.103 63.200 0.121 0.000 0.887 154 S HN 0.762 nan 8.310 nan 0.000 0.447 155 P HA -0.019 nan 4.420 nan 0.000 0.222 155 P C 0.170 177.432 177.300 -0.063 0.000 1.147 155 P CA 0.775 63.791 63.100 -0.141 0.000 0.790 155 P CB -0.069 31.483 31.700 -0.246 0.000 0.780 159 V N 1.010 121.087 119.914 0.272 0.000 2.307 159 V HA -0.061 4.059 4.120 0.000 0.000 0.245 159 V C 1.593 177.898 176.094 0.352 0.000 1.045 159 V CA 2.157 64.666 62.300 0.350 0.000 1.024 159 V CB -0.438 31.605 31.823 0.366 0.000 0.651 159 V HN 0.485 nan 8.190 nan 0.000 0.449 163 P HA -0.198 nan 4.420 nan 0.000 0.216 163 P C 1.706 179.212 177.300 0.344 0.000 1.157 163 P CA 2.353 65.542 63.100 0.148 0.000 0.880 163 P CB -0.218 31.414 31.700 -0.113 0.000 0.791 164 C N -1.039 118.455 119.300 0.322 0.000 2.432 164 C HA -0.011 4.449 4.460 0.000 0.000 0.280 164 C C 2.267 177.370 174.990 0.188 0.000 1.353 164 C CA 0.451 59.625 59.018 0.260 0.000 1.766 164 C CB -1.780 26.043 27.740 0.139 0.000 1.924 164 C HN 0.210 nan 8.230 nan 0.000 0.509 165 E N -0.904 119.455 120.200 0.264 0.000 2.158 165 E HA -0.095 4.255 4.350 0.000 0.000 0.191 165 E C 1.658 178.436 176.600 0.297 0.000 0.982 165 E CA 1.145 57.713 56.400 0.280 0.000 0.823 165 E CB -0.230 29.662 29.700 0.321 0.000 0.766 165 E HN 0.881 nan 8.360 nan 0.000 0.468 166 Y N 0.490 120.916 120.300 0.209 0.000 2.441 166 Y HA 0.022 4.572 4.550 0.000 0.000 0.288 166 Y C 1.989 177.994 175.900 0.175 0.000 1.118 166 Y CA 0.155 58.324 58.100 0.115 0.000 1.215 166 Y CB 0.080 38.534 38.460 -0.011 0.000 1.118 166 Y HN -0.044 nan 8.280 nan 0.000 0.547 167 L N -0.657 120.780 121.223 0.357 0.000 2.046 167 L HA -0.155 4.185 4.340 0.000 0.000 0.208 167 L C 1.623 178.794 176.870 0.502 0.000 1.077 167 L CA 1.974 57.089 54.840 0.459 0.000 0.747 167 L CB -0.877 41.545 42.059 0.604 0.000 0.896 167 L HN 0.280 nan 8.230 nan 0.000 0.432 168 W N 0.321 121.770 121.300 0.247 0.000 2.378 168 W HA -0.028 4.632 4.660 0.000 0.000 0.313 168 W C -0.167 176.438 176.519 0.144 0.000 1.197 168 W CA 1.197 58.714 57.345 0.286 0.000 1.304 168 W CB -2.412 27.205 29.460 0.261 0.000 1.148 168 W HN 0.209 nan 8.180 nan 0.000 0.494 169 P HA -0.227 nan 4.420 nan 0.000 0.216 169 P C 1.387 178.712 177.300 0.040 0.000 1.150 169 P CA 1.928 65.065 63.100 0.062 0.000 0.837 169 P CB -0.462 31.207 31.700 -0.053 0.000 0.786 170 W N 0.484 121.630 121.300 -0.257 0.000 2.355 170 W HA -0.170 4.490 4.660 0.000 0.000 0.309 170 W C 1.919 178.454 176.519 0.026 0.000 1.206 170 W CA 1.242 58.465 57.345 -0.204 0.000 1.284 170 W CB -0.631 28.588 29.460 -0.401 0.000 1.145 170 W HN -0.251 nan 8.180 nan 0.000 0.502 171 I N 0.967 121.685 120.570 0.246 0.000 2.226 171 I HA -0.277 3.893 4.170 0.000 0.000 0.245 171 I C 2.519 178.638 176.117 0.004 0.000 1.100 171 I CA 1.825 63.093 61.300 -0.053 0.000 1.374 171 I CB -2.029 35.780 38.000 -0.318 0.000 1.057 171 I HN 0.149 nan 8.210 nan 0.000 0.413 172 A N 1.056 124.015 122.820 0.231 0.000 1.902 172 A HA -0.194 4.126 4.320 0.000 0.000 0.217 172 A C 2.050 179.699 177.584 0.107 0.000 1.181 172 A CA 1.683 53.897 52.037 0.294 0.000 0.623 172 A CB -0.630 18.517 19.000 0.246 0.000 0.818 172 A HN 0.423 nan 8.150 nan 0.000 0.443 173 N N -1.102 117.607 118.700 0.015 0.000 2.244 173 N HA -0.102 4.638 4.740 0.000 0.000 0.183 173 N C 1.378 176.833 175.510 -0.093 0.000 1.016 173 N CA 1.244 54.270 53.050 -0.040 0.000 0.866 173 N CB -0.558 37.897 38.487 -0.054 0.000 0.980 173 N HN 0.551 nan 8.380 nan 0.000 0.430 174 F N 1.478 121.231 119.950 -0.328 0.000 2.113 174 F HA 0.013 4.540 4.527 0.000 0.000 0.297 174 F C 1.906 177.656 175.800 -0.083 0.000 1.103 174 F CA 1.118 58.921 58.000 -0.328 0.000 1.248 174 F CB -0.184 38.438 39.000 -0.630 0.000 0.999 174 F HN -0.085 nan 8.300 nan 0.000 0.475 175 L N -0.087 121.251 121.223 0.191 0.000 2.492 175 L HA -0.086 4.254 4.340 0.000 0.000 0.223 175 L C 1.964 178.913 176.870 0.132 0.000 1.132 175 L CA 0.603 55.572 54.840 0.214 0.000 0.850 175 L CB -0.768 41.365 42.059 0.122 0.000 0.966 175 L HN 0.176 nan 8.230 nan 0.000 0.454 176 D N 1.194 121.626 120.400 0.054 0.000 2.126 176 D HA -0.202 4.438 4.640 0.000 0.000 0.190 176 D C 1.992 178.270 176.300 -0.037 0.000 1.001 176 D CA 1.800 55.810 54.000 0.016 0.000 0.841 176 D CB -0.044 40.753 40.800 -0.006 0.000 0.949 176 D HN 0.245 nan 8.370 nan 0.000 0.446 177 G N -2.179 106.545 108.800 -0.126 0.000 2.848 177 G HA2 -0.161 3.799 3.960 0.000 0.000 0.208 177 G HA3 -0.161 3.799 3.960 0.000 0.000 0.208 177 G C 0.795 175.468 174.900 -0.377 0.000 1.152 177 G CA 0.140 45.086 45.100 -0.258 0.000 0.789 177 G HN 0.323 nan 8.290 nan 0.000 0.531 178 Y N 0.122 120.364 120.300 -0.095 0.000 2.467 178 Y HA 0.253 4.803 4.550 0.000 0.000 0.250 178 Y C 0.731 176.608 175.900 -0.037 0.000 1.155 178 Y CA 0.019 58.083 58.100 -0.060 0.000 1.249 178 Y CB 0.906 39.343 38.460 -0.039 0.000 1.146 178 Y HN -0.045 nan 8.280 nan 0.000 0.524 179 T N 2.733 117.333 114.554 0.075 0.000 2.912 179 T HA 0.320 4.670 4.350 0.000 0.000 0.326 179 T C -2.727 171.981 174.700 0.012 0.000 1.080 179 T CA -1.664 60.463 62.100 0.045 0.000 1.000 179 T CB 1.276 70.171 68.868 0.046 0.000 1.008 179 T HN -0.227 nan 8.240 nan 0.000 0.473 180 P HA 0.079 nan 4.420 nan 0.000 0.266 180 P C 1.380 178.679 177.300 -0.002 0.000 1.195 180 P CA -0.168 62.929 63.100 -0.005 0.000 0.768 180 P CB 0.480 32.178 31.700 -0.003 0.000 0.838 181 T N -1.211 113.341 114.554 -0.004 0.000 2.881 181 T HA -0.190 4.160 4.350 0.000 0.000 0.270 181 T C 1.055 175.759 174.700 0.006 0.000 1.068 181 T CA 1.453 63.555 62.100 0.003 0.000 1.131 181 T CB -0.847 68.022 68.868 0.003 0.000 0.871 181 T HN 0.465 nan 8.240 nan 0.000 0.479 182 N N 1.831 120.533 118.700 0.002 0.000 2.322 182 N HA 0.067 4.807 4.740 0.000 0.000 0.194 182 N C 0.304 175.813 175.510 -0.001 0.000 1.126 182 N CA 0.027 53.078 53.050 0.002 0.000 0.845 182 N CB -0.179 38.308 38.487 -0.000 0.000 0.976 182 N HN 0.605 nan 8.380 nan 0.000 0.475 183 S N -0.585 115.114 115.700 -0.001 0.000 2.652 183 S HA 0.264 4.734 4.470 0.000 0.000 0.270 183 S C 1.022 175.611 174.600 -0.018 0.000 1.243 183 S CA -0.868 57.331 58.200 -0.003 0.000 0.999 183 S CB 1.142 64.347 63.200 0.008 0.000 0.973 183 S HN 0.074 nan 8.310 nan 0.000 0.544 184 L N 0.384 121.584 121.223 -0.038 0.000 2.141 184 L HA 0.131 4.471 4.340 0.000 0.000 0.209 184 L C 1.000 177.720 176.870 -0.250 0.000 1.094 184 L CA 1.667 56.422 54.840 -0.143 0.000 0.763 184 L CB -0.682 41.247 42.059 -0.217 0.000 0.908 184 L HN 0.835 nan 8.230 nan 0.000 0.437 185 Y N -1.983 118.225 120.300 -0.153 0.000 2.571 185 Y HA 0.177 4.727 4.550 0.000 0.000 0.275 185 Y C 2.031 177.606 175.900 -0.543 0.000 1.179 185 Y CA -0.282 57.531 58.100 -0.479 0.000 1.242 185 Y CB -0.106 38.071 38.460 -0.471 0.000 1.126 185 Y HN 0.062 nan 8.280 nan 0.000 0.524 186 R N 1.381 121.785 120.500 -0.160 0.000 2.117 186 R HA -0.233 4.107 4.340 0.000 0.000 0.243 186 R C 1.768 177.961 176.300 -0.179 0.000 1.143 186 R CA 2.121 58.159 56.100 -0.103 0.000 0.968 186 R CB -1.193 29.094 30.300 -0.021 0.000 0.863 186 R HN 0.460 nan 8.270 nan 0.000 0.444 187 F N -2.113 117.731 119.950 -0.177 0.000 2.236 187 F HA -0.134 4.393 4.527 -0.000 0.000 0.302 187 F C 1.904 177.349 175.800 -0.592 0.000 1.073 187 F CA 0.808 58.523 58.000 -0.476 0.000 1.336 187 F CB -1.223 37.340 39.000 -0.728 0.000 1.040 187 F HN 0.078 nan 8.300 nan 0.000 0.507 188 W N 1.386 121.968 121.300 -1.195 0.000 2.358 188 W HA -0.161 4.499 4.660 -0.000 0.000 0.303 188 W C 2.141 178.605 176.519 -0.093 0.000 1.208 188 W CA 1.845 58.889 57.345 -0.503 0.000 1.274 188 W CB -0.085 29.136 29.460 -0.399 0.000 1.138 188 W HN -0.016 nan 8.180 nan 0.000 0.515 189 I N 0.675 121.351 120.570 0.176 0.000 2.179 189 I HA -0.258 3.912 4.170 0.000 0.000 0.242 189 I C 2.220 178.393 176.117 0.094 0.000 1.088 189 I CA 1.651 63.061 61.300 0.183 0.000 1.357 189 I CB -1.715 36.360 38.000 0.124 0.000 1.051 189 I HN 0.092 nan 8.210 nan 0.000 0.409 190 E N -0.306 119.938 120.200 0.073 0.000 2.106 190 E HA -0.216 4.134 4.350 0.000 0.000 0.192 190 E C 2.156 178.931 176.600 0.292 0.000 0.984 190 E CA 1.032 57.525 56.400 0.155 0.000 0.806 190 E CB -0.324 29.483 29.700 0.178 0.000 0.750 190 E HN 0.531 nan 8.360 nan 0.000 0.458 191 W N 1.346 122.673 121.300 0.045 0.000 2.467 191 W HA 0.056 4.716 4.660 0.000 0.000 0.275 191 W C 1.669 178.118 176.519 -0.117 0.000 1.239 191 W CA 0.202 57.545 57.345 -0.004 0.000 1.266 191 W CB -0.604 28.892 29.460 0.060 0.000 1.112 191 W HN 0.098 nan 8.180 nan 0.000 0.576 192 N N -1.148 117.567 118.700 0.024 0.000 2.294 192 N HA 0.077 4.817 4.740 0.000 0.000 0.186 192 N C 1.062 176.557 175.510 -0.026 0.000 1.107 192 N CA 0.511 53.498 53.050 -0.105 0.000 0.884 192 N CB 0.664 38.874 38.487 -0.463 0.000 1.030 192 N HN -0.050 nan 8.380 nan 0.000 0.482 193 G N -0.525 108.288 108.800 0.021 0.000 2.557 193 G HA2 0.539 4.499 3.960 0.000 0.000 0.292 193 G HA3 0.539 4.499 3.960 0.000 0.000 0.292 193 G C 0.393 175.309 174.900 0.025 0.000 1.237 193 G CA 0.314 45.435 45.100 0.035 0.000 0.978 193 G HN 0.316 nan 8.290 nan 0.000 0.498 194 G N -1.854 106.961 108.800 0.026 0.000 2.610 194 G HA2 0.110 4.070 3.960 0.000 0.000 0.304 194 G HA3 0.110 4.070 3.960 0.000 0.000 0.304 194 G C -0.069 174.842 174.900 0.019 0.000 1.309 194 G CA -0.178 44.938 45.100 0.027 0.000 0.906 194 G HN 1.148 nan 8.290 nan 0.000 0.521 195 T N 3.282 117.855 114.554 0.030 0.000 2.834 195 T HA 0.467 4.817 4.350 0.000 0.000 0.298 195 T C -1.639 173.020 174.700 -0.070 0.000 0.966 195 T CA 0.282 62.404 62.100 0.036 0.000 1.141 195 T CB 1.316 70.240 68.868 0.094 0.000 0.905 195 T HN 0.552 nan 8.240 nan 0.000 0.535 196 P HA 0.190 nan 4.420 nan 0.000 0.226 196 P C 0.519 177.549 177.300 -0.450 0.000 1.783 196 P CA -0.302 62.609 63.100 -0.315 0.000 0.980 196 P CB 0.009 31.532 31.700 -0.296 0.000 1.967 197 N N 1.183 119.776 118.700 -0.178 0.000 2.166 197 N HA -0.116 4.624 4.740 0.000 0.000 0.186 197 N C 2.058 177.578 175.510 0.017 0.000 1.019 197 N CA 1.621 54.653 53.050 -0.030 0.000 0.856 197 N CB -0.545 37.965 38.487 0.038 0.000 0.993 197 N HN 0.343 nan 8.380 nan 0.000 0.426 198 G N 0.802 109.609 108.800 0.012 0.000 2.418 198 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 198 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 198 G C 1.701 176.695 174.900 0.155 0.000 1.158 198 G CA 1.110 46.266 45.100 0.092 0.000 0.771 198 G HN 0.423 nan 8.290 nan 0.000 0.545 199 A N 0.217 123.117 122.820 0.133 0.000 1.877 199 A HA -0.014 4.306 4.320 0.000 0.000 0.216 199 A C 2.276 179.958 177.584 0.164 0.000 1.186 199 A CA 1.670 53.856 52.037 0.249 0.000 0.620 199 A CB -0.683 18.541 19.000 0.372 0.000 0.822 199 A HN 0.350 nan 8.150 nan 0.000 0.443 200 Y N 0.070 120.318 120.300 -0.087 0.000 2.145 200 Y HA -0.110 4.440 4.550 0.000 0.000 0.286 200 Y C 1.829 177.618 175.900 -0.186 0.000 1.145 200 Y CA 0.558 58.447 58.100 -0.352 0.000 1.148 200 Y CB -1.207 37.127 38.460 -0.211 0.000 0.981 200 Y HN 0.513 nan 8.280 nan 0.000 0.507 207 E N 0.527 120.741 120.200 0.023 0.000 2.160 207 E HA -0.213 4.137 4.350 0.000 0.000 0.195 207 E C 1.756 178.330 176.600 -0.044 0.000 0.991 207 E CA 2.061 58.461 56.400 -0.001 0.000 0.810 207 E CB -0.058 29.632 29.700 -0.017 0.000 0.742 207 E HN 0.695 nan 8.360 nan 0.000 0.466 208 Q N -1.495 118.258 119.800 -0.079 0.000 2.364 208 Q HA -0.112 4.228 4.340 0.000 0.000 0.207 208 Q C 0.557 176.255 176.000 -0.504 0.000 0.970 208 Q CA 0.856 56.499 55.803 -0.266 0.000 0.888 208 Q CB 0.109 28.659 28.738 -0.314 0.000 0.951 208 Q HN 0.451 nan 8.270 nan 0.000 0.469 209 Y N -1.360 118.886 120.300 -0.090 0.000 2.612 209 Y HA 0.228 4.778 4.550 0.000 0.000 0.250 209 Y C 1.721 177.570 175.900 -0.086 0.000 1.175 209 Y CA -0.537 57.509 58.100 -0.091 0.000 1.205 209 Y CB 0.364 38.758 38.460 -0.111 0.000 1.201 209 Y HN -0.052 nan 8.280 nan 0.000 0.532 210 R N 1.471 121.983 120.500 0.019 0.000 2.091 210 R HA -0.183 4.157 4.340 0.000 0.000 0.238 210 R C 1.579 177.877 176.300 -0.003 0.000 1.136 210 R CA 2.291 58.396 56.100 0.007 0.000 0.959 210 R CB -0.216 30.085 30.300 0.001 0.000 0.856 210 R HN 0.457 nan 8.270 nan 0.000 0.437 211 D N -0.191 120.197 120.400 -0.020 0.000 2.350 211 D HA -0.154 4.486 4.640 0.000 0.000 0.216 211 D C 0.654 176.952 176.300 -0.005 0.000 0.968 211 D CA 0.803 54.794 54.000 -0.016 0.000 0.894 211 D CB -0.015 40.765 40.800 -0.034 0.000 0.909 211 D HN 0.161 nan 8.370 nan 0.000 0.520 212 K N 0.552 120.954 120.400 0.002 0.000 2.374 212 K HA 0.258 4.578 4.320 0.000 0.000 0.196 212 K C 1.037 177.622 176.600 -0.025 0.000 1.023 212 K CA -0.103 56.190 56.287 0.011 0.000 1.103 212 K CB 0.976 33.514 32.500 0.063 0.000 0.848 212 K HN 0.501 nan 8.250 nan 0.000 0.528 213 I N -2.808 117.734 120.570 -0.046 0.000 3.108 213 I HA 0.403 4.573 4.170 0.000 0.000 0.312 213 I C -0.662 175.488 176.117 0.055 0.000 1.095 213 I CA -1.190 60.064 61.300 -0.078 0.000 1.000 213 I CB 1.817 39.595 38.000 -0.370 0.000 1.229 213 I HN -0.316 nan 8.210 nan 0.000 0.454 214 D N 2.435 122.944 120.400 0.182 0.000 2.316 214 D HA 0.140 4.780 4.640 0.000 0.000 0.245 214 D C 0.619 177.037 176.300 0.196 0.000 1.171 214 D CA 0.132 54.239 54.000 0.179 0.000 0.856 214 D CB 1.346 42.264 40.800 0.196 0.000 1.090 214 D HN 0.632 nan 8.370 nan 0.000 0.476 215 E N 2.258 122.531 120.200 0.122 0.000 2.150 215 E HA -0.147 4.204 4.350 0.000 0.000 0.193 215 E C 0.695 177.359 176.600 0.107 0.000 0.985 215 E CA 0.717 57.182 56.400 0.108 0.000 0.814 215 E CB 0.341 30.079 29.700 0.064 0.000 0.752 215 E HN 0.523 nan 8.360 nan 0.000 0.466 216 D N 0.806 121.262 120.400 0.092 0.000 2.117 216 D HA -0.159 4.481 4.640 0.000 0.000 0.197 216 D C 1.855 178.209 176.300 0.090 0.000 0.987 216 D CA 1.103 55.148 54.000 0.075 0.000 0.829 216 D CB -0.070 40.764 40.800 0.057 0.000 0.961 216 D HN -0.040 nan 8.370 nan 0.000 0.460 217 K N 1.089 121.557 120.400 0.114 0.000 2.097 217 K HA 0.031 4.351 4.320 0.000 0.000 0.205 217 K C 1.809 178.486 176.600 0.128 0.000 1.050 217 K CA 1.289 57.622 56.287 0.077 0.000 0.938 217 K CB -0.445 32.066 32.500 0.019 0.000 0.718 217 K HN 0.003 nan 8.250 nan 0.000 0.442 218 A N 0.197 123.180 122.820 0.272 0.000 1.908 218 A HA -0.118 4.202 4.320 0.000 0.000 0.218 218 A C 2.309 180.030 177.584 0.228 0.000 1.181 218 A CA 1.891 54.115 52.037 0.312 0.000 0.627 218 A CB -0.855 18.315 19.000 0.282 0.000 0.818 218 A HN 0.125 nan 8.150 nan 0.000 0.445 219 V N 0.176 120.180 119.914 0.150 0.000 2.287 219 V HA -0.302 3.818 4.120 0.000 0.000 0.248 219 V C 2.583 178.769 176.094 0.153 0.000 1.053 219 V CA 2.414 64.786 62.300 0.120 0.000 1.027 219 V CB -0.732 31.128 31.823 0.061 0.000 0.646 219 V HN 0.814 nan 8.190 nan 0.000 0.447 220 E N 0.054 120.326 120.200 0.119 0.000 2.058 220 E HA -0.247 4.103 4.350 0.000 0.000 0.194 220 E C 2.216 178.909 176.600 0.154 0.000 0.997 220 E CA 1.982 58.442 56.400 0.100 0.000 0.801 220 E CB -0.204 29.538 29.700 0.069 0.000 0.746 220 E HN 0.613 nan 8.360 nan 0.000 0.450 221 I N 0.200 120.897 120.570 0.213 0.000 2.179 221 I HA -0.238 3.932 4.170 0.000 0.000 0.242 221 I C 2.366 178.685 176.117 0.338 0.000 1.088 221 I CA 1.062 62.553 61.300 0.317 0.000 1.357 221 I CB -0.328 37.824 38.000 0.254 0.000 1.051 221 I HN 0.182 nan 8.210 nan 0.000 0.409 222 F N 2.117 122.168 119.950 0.169 0.000 2.102 222 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 222 F C 2.338 178.196 175.800 0.097 0.000 1.105 222 F CA 1.745 59.834 58.000 0.149 0.000 1.239 222 F CB -0.290 38.773 39.000 0.105 0.000 0.991 222 F HN 0.083 nan 8.300 nan 0.000 0.474 223 N N -0.297 118.550 118.700 0.245 0.000 2.244 223 N HA -0.132 4.608 4.740 0.000 0.000 0.183 223 N C 1.792 177.259 175.510 -0.072 0.000 1.016 223 N CA 1.774 54.868 53.050 0.073 0.000 0.866 223 N CB -0.916 37.604 38.487 0.055 0.000 0.980 223 N HN 0.286 nan 8.380 nan 0.000 0.430 224 T N 1.146 115.660 114.554 -0.066 0.000 2.708 224 T HA -0.011 4.339 4.350 0.000 0.000 0.266 224 T C 1.156 175.732 174.700 -0.206 0.000 1.037 224 T CA 1.144 63.104 62.100 -0.233 0.000 1.146 224 T CB -0.342 68.335 68.868 -0.318 0.000 0.865 224 T HN 0.368 nan 8.240 nan 0.000 0.435 228 Y N 2.254 122.305 120.300 -0.415 0.000 2.181 228 Y HA 0.017 4.567 4.550 -0.000 0.000 0.288 228 Y C 2.129 177.731 175.900 -0.496 0.000 1.146 228 Y CA 1.595 59.345 58.100 -0.584 0.000 1.164 228 Y CB -0.184 37.581 38.460 -1.159 0.000 0.982 228 Y HN 0.185 nan 8.280 nan 0.000 0.515 229 E N -0.290 119.757 120.200 -0.255 0.000 2.058 229 E HA -0.225 4.125 4.350 0.000 0.000 0.194 229 E C 2.285 178.965 176.600 0.133 0.000 0.997 229 E CA 1.221 57.647 56.400 0.043 0.000 0.801 229 E CB -0.729 29.120 29.700 0.249 0.000 0.746 229 E HN 0.361 nan 8.360 nan 0.000 0.450 230 L N 1.781 123.048 121.223 0.074 0.000 2.042 230 L HA -0.177 4.163 4.340 0.000 0.000 0.210 230 L C 2.075 178.973 176.870 0.046 0.000 1.076 230 L CA 1.874 56.766 54.840 0.087 0.000 0.749 230 L CB -0.336 41.719 42.059 -0.007 0.000 0.893 230 L HN -0.051 nan 8.230 nan 0.000 0.432 231 K N -1.138 119.247 120.400 -0.025 0.000 2.026 231 K HA -0.133 4.187 4.320 0.000 0.000 0.208 231 K C 1.972 178.559 176.600 -0.022 0.000 1.048 231 K CA 1.652 57.925 56.287 -0.024 0.000 0.929 231 K CB -0.392 32.095 32.500 -0.022 0.000 0.713 231 K HN 0.266 nan 8.250 nan 0.000 0.439 232 V N 0.944 120.822 119.914 -0.060 0.000 2.287 232 V HA -0.248 3.872 4.120 0.000 0.000 0.248 232 V C 2.079 178.020 176.094 -0.255 0.000 1.053 232 V CA 1.811 64.009 62.300 -0.170 0.000 1.027 232 V CB -0.527 31.146 31.823 -0.249 0.000 0.646 232 V HN 0.153 nan 8.190 nan 0.000 0.447 233 F N 0.659 120.541 119.950 -0.113 0.000 2.186 233 F HA -0.146 4.381 4.527 0.000 0.000 0.299 233 F C 2.589 178.313 175.800 -0.127 0.000 1.090 233 F CA 1.811 59.679 58.000 -0.221 0.000 1.307 233 F CB -1.332 37.554 39.000 -0.189 0.000 1.019 233 F HN 0.097 nan 8.300 nan 0.000 0.489 234 T N -0.786 113.827 114.554 0.098 0.000 2.708 234 T HA -0.184 4.166 4.350 0.000 0.000 0.266 234 T C 2.201 176.914 174.700 0.021 0.000 1.037 234 T CA 1.811 63.941 62.100 0.050 0.000 1.146 234 T CB -0.576 68.307 68.868 0.025 0.000 0.865 234 T HN 0.378 nan 8.240 nan 0.000 0.435 235 S N 1.709 117.407 115.700 -0.004 0.000 2.496 235 S HA -0.033 4.437 4.470 0.000 0.000 0.224 235 S C 2.225 176.820 174.600 -0.009 0.000 0.996 235 S CA 0.883 59.077 58.200 -0.010 0.000 0.927 235 S CB -0.523 62.666 63.200 -0.018 0.000 0.774 235 S HN 0.579 nan 8.310 nan 0.000 0.524 236 S N 2.402 118.092 115.700 -0.017 0.000 2.400 236 S HA -0.142 4.328 4.470 0.000 0.000 0.232 236 S C 1.815 176.452 174.600 0.063 0.000 1.025 236 S CA 1.494 59.696 58.200 0.002 0.000 0.993 236 S CB -1.499 61.688 63.200 -0.023 0.000 0.808 236 S HN 0.795 nan 8.310 nan 0.000 0.478 237 T N -1.008 113.584 114.554 0.064 0.000 3.086 237 T HA 0.444 4.794 4.350 0.000 0.000 0.250 237 T C 0.407 175.123 174.700 0.026 0.000 1.074 237 T CA -0.412 61.719 62.100 0.050 0.000 0.988 237 T CB -0.568 68.320 68.868 0.033 0.000 0.988 237 T HN 0.401 nan 8.240 nan 0.000 0.530 238 I N 2.624 123.206 120.570 0.020 0.000 2.282 238 I HA 0.368 4.538 4.170 0.000 0.000 0.290 238 I C -0.177 175.948 176.117 0.014 0.000 1.090 238 I CA -0.579 60.728 61.300 0.012 0.000 1.231 238 I CB 0.506 38.509 38.000 0.005 0.000 1.434 238 I HN 0.118 nan 8.210 nan 0.000 0.487 239 L N 0.000 121.234 121.223 0.019 0.000 2.949 239 L HA 0.000 4.340 4.340 0.000 0.000 0.249 239 L CA 0.000 54.854 54.840 0.023 0.000 0.813 239 L CB 0.000 42.080 42.059 0.035 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502