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 2wh4_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 K N 2.162 122.582 120.400 0.033 0.000 4.845 2 K HA -0.183 4.137 4.320 0.000 0.000 0.562 2 K C -0.331 176.297 176.600 0.048 0.000 1.537 2 K CA 1.631 57.939 56.287 0.034 0.000 1.210 2 K CB -0.492 32.027 32.500 0.031 0.000 1.864 2 K HN 0.812 nan 8.250 nan 0.000 0.275 3 E N 0.739 120.966 120.200 0.046 0.000 2.772 3 E HA -0.005 4.345 4.350 0.000 0.000 0.123 3 E C -0.430 176.195 176.600 0.042 0.000 0.834 3 E CA 0.106 56.545 56.400 0.064 0.000 1.437 3 E CB -0.660 29.100 29.700 0.100 0.000 0.941 3 E HN 0.446 nan 8.360 nan 0.000 0.416 4 V N 0.965 120.886 119.914 0.012 0.000 2.377 4 V HA 0.631 4.751 4.120 0.000 0.000 0.254 4 V C 1.113 177.185 176.094 -0.037 0.000 1.060 4 V CA 0.169 62.457 62.300 -0.020 0.000 1.068 4 V CB -0.372 31.436 31.823 -0.025 0.000 1.113 4 V HN 0.415 nan 8.190 nan 0.000 0.484 5 A N 5.026 127.801 122.820 -0.076 0.000 2.260 5 A HA 0.779 5.099 4.320 0.000 0.000 0.278 5 A C 0.080 177.594 177.584 -0.116 0.000 1.269 5 A CA -0.469 51.500 52.037 -0.113 0.000 0.824 5 A CB 0.670 19.530 19.000 -0.233 0.000 1.238 5 A HN 0.927 nan 8.150 nan 0.000 0.507 6 V N -0.189 119.653 119.914 -0.119 0.000 2.443 6 V HA 0.254 4.374 4.120 0.000 0.000 0.293 6 V C -0.705 175.374 176.094 -0.024 0.000 1.021 6 V CA -0.452 61.811 62.300 -0.062 0.000 0.848 6 V CB 0.800 32.597 31.823 -0.043 0.000 0.998 6 V HN 0.717 nan 8.190 nan 0.000 0.424 7 Y N 3.430 123.644 120.300 -0.143 0.000 2.511 7 Y HA 0.346 4.896 4.550 0.000 0.000 0.347 7 Y C 0.464 176.306 175.900 -0.098 0.000 1.257 7 Y CA 0.367 58.393 58.100 -0.123 0.000 1.469 7 Y CB 0.825 39.227 38.460 -0.096 0.000 1.353 7 Y HN 0.658 nan 8.280 nan 0.000 0.617 8 Q N 4.798 124.465 119.800 -0.223 0.000 2.490 8 Q HA 0.337 4.677 4.340 0.000 0.000 0.255 8 Q C -0.675 175.191 176.000 -0.224 0.000 0.997 8 Q CA -0.399 55.294 55.803 -0.184 0.000 0.709 8 Q CB -0.067 28.578 28.738 -0.155 0.000 1.255 8 Q HN 0.704 nan 8.270 nan 0.000 0.486 9 I N 6.722 127.208 120.570 -0.140 0.000 2.729 9 I HA -0.314 3.856 4.170 0.000 0.000 0.128 9 I C -1.362 174.685 176.117 -0.116 0.000 0.883 9 I CA 0.043 61.282 61.300 -0.102 0.000 2.783 9 I CB -0.353 37.608 38.000 -0.064 0.000 0.551 9 I HN 0.526 nan 8.210 nan 0.000 0.353 10 P HA -0.090 nan 4.420 nan 0.000 0.206 10 P C 1.381 178.652 177.300 -0.049 0.000 1.085 10 P CA 0.687 63.707 63.100 -0.134 0.000 0.746 10 P CB 0.206 31.794 31.700 -0.186 0.000 0.586 11 V N 0.385 120.281 119.914 -0.031 0.000 2.672 11 V HA -0.151 3.969 4.120 0.000 0.000 0.126 11 V C 2.627 178.721 176.094 -0.000 0.000 0.826 11 V CA 0.895 63.193 62.300 -0.003 0.000 1.391 11 V CB -1.641 30.185 31.823 0.005 0.000 0.892 11 V HN 0.113 nan 8.190 nan 0.000 0.387 12 L N -0.018 121.209 121.223 0.007 0.000 2.362 12 L HA -0.012 4.328 4.340 0.000 0.000 0.219 12 L C 1.211 178.086 176.870 0.009 0.000 1.134 12 L CA 0.358 55.202 54.840 0.008 0.000 0.807 12 L CB -0.716 41.349 42.059 0.011 0.000 0.927 12 L HN 0.377 nan 8.230 nan 0.000 0.447 13 S N 0.990 116.699 115.700 0.014 0.000 2.575 13 S HA 0.080 4.550 4.470 0.000 0.000 0.295 13 S C -1.930 172.686 174.600 0.028 0.000 1.267 13 S CA -0.818 57.404 58.200 0.035 0.000 1.074 13 S CB 0.283 63.516 63.200 0.056 0.000 0.829 13 S HN 0.005 nan 8.310 nan 0.000 0.497 14 P HA 0.106 nan 4.420 nan 0.000 0.282 14 P C -0.323 177.022 177.300 0.076 0.000 1.286 14 P CA -0.551 62.570 63.100 0.035 0.000 0.777 14 P CB 0.311 32.029 31.700 0.030 0.000 1.184 15 S N -0.844 114.890 115.700 0.057 0.000 2.701 15 S HA 0.410 4.880 4.470 0.000 0.000 0.317 15 S C 0.890 175.593 174.600 0.172 0.000 1.149 15 S CA -0.494 57.764 58.200 0.097 0.000 1.052 15 S CB -0.921 62.289 63.200 0.017 0.000 1.257 15 S HN 0.533 nan 8.310 nan 0.000 0.532 16 G N 2.711 111.759 108.800 0.413 0.000 2.421 16 G HA2 0.416 4.376 3.960 0.000 0.000 0.238 16 G HA3 0.416 4.376 3.960 0.000 0.000 0.238 16 G C 0.058 174.942 174.900 -0.025 0.000 1.544 16 G CA -0.738 44.388 45.100 0.044 0.000 1.044 16 G HN 0.732 nan 8.290 nan 0.000 0.537 17 R N -1.907 118.442 120.500 -0.252 0.000 2.692 17 R HA 0.584 4.924 4.340 0.000 0.000 0.269 17 R C -0.547 175.616 176.300 -0.228 0.000 1.030 17 R CA -0.777 55.231 56.100 -0.153 0.000 0.882 17 R CB 2.415 32.651 30.300 -0.107 0.000 1.250 17 R HN 0.636 nan 8.270 nan 0.000 0.465 18 R N 0.493 120.886 120.500 -0.177 0.000 2.929 18 R HA 0.388 4.728 4.340 0.000 0.000 0.259 18 R C -1.356 174.842 176.300 -0.170 0.000 1.141 18 R CA -0.466 55.514 56.100 -0.201 0.000 0.991 18 R CB 1.811 31.940 30.300 -0.285 0.000 1.287 18 R HN 0.796 nan 8.270 nan 0.000 0.450 19 E N 0.052 120.176 120.200 -0.127 0.000 2.310 19 E HA 0.123 4.473 4.350 0.000 0.000 0.264 19 E C -1.608 175.147 176.600 0.258 0.000 1.309 19 E CA -0.601 55.814 56.400 0.026 0.000 0.900 19 E CB 0.405 30.127 29.700 0.038 0.000 1.496 19 E HN 0.443 nan 8.360 nan 0.000 0.433 20 L N -1.169 120.230 121.223 0.294 0.000 2.745 20 L HA 0.825 5.165 4.340 0.000 0.000 0.150 20 L C -0.131 176.844 176.870 0.175 0.000 1.396 20 L CA 1.936 56.963 54.840 0.312 0.000 0.966 20 L CB 0.263 42.587 42.059 0.443 0.000 1.900 20 L HN 1.146 nan 8.230 nan 0.000 0.512 21 A N -0.666 122.252 122.820 0.164 0.000 5.463 21 A HA 0.632 4.952 4.320 0.000 0.000 0.118 21 A C 0.325 177.969 177.584 0.100 0.000 1.089 21 A CA 0.269 52.368 52.037 0.105 0.000 1.812 21 A CB -0.990 18.053 19.000 0.072 0.000 2.637 21 A HN 0.883 nan 8.150 nan 0.000 1.194 22 A N 1.054 123.919 122.820 0.074 0.000 2.208 22 A HA 0.178 4.498 4.320 0.000 0.000 0.202 22 A C 0.370 178.009 177.584 0.090 0.000 1.327 22 A CA 1.495 53.574 52.037 0.069 0.000 0.930 22 A CB -1.126 17.903 19.000 0.048 0.000 0.757 22 A HN 0.579 nan 8.150 nan 0.000 0.507 23 D N -1.028 119.448 120.400 0.127 0.000 2.525 23 D HA 0.268 4.908 4.640 0.000 0.000 0.229 23 D C 0.229 176.631 176.300 0.171 0.000 1.202 23 D CA -0.209 53.897 54.000 0.177 0.000 0.828 23 D CB 0.382 41.340 40.800 0.262 0.000 1.008 23 D HN 0.223 nan 8.370 nan 0.000 0.493 24 L N -0.132 121.166 121.223 0.125 0.000 2.539 24 L HA 0.335 4.675 4.340 0.000 0.000 0.251 24 L C -1.991 174.927 176.870 0.080 0.000 1.382 24 L CA -1.923 52.978 54.840 0.102 0.000 1.448 24 L CB 1.004 43.118 42.059 0.091 0.000 1.824 24 L HN -0.356 nan 8.230 nan 0.000 0.544 25 P HA 0.034 nan 4.420 nan 0.000 0.259 25 P C 0.938 178.270 177.300 0.053 0.000 1.307 25 P CA 0.672 63.805 63.100 0.055 0.000 0.768 25 P CB 0.047 31.774 31.700 0.045 0.000 1.199 26 A N 0.782 123.638 122.820 0.060 0.000 1.879 26 A HA -0.267 4.053 4.320 0.000 0.000 0.234 26 A C 0.763 178.375 177.584 0.047 0.000 1.742 26 A CA 1.770 53.840 52.037 0.054 0.000 0.775 26 A CB -0.792 18.244 19.000 0.060 0.000 0.849 26 A HN 0.314 nan 8.150 nan 0.000 0.487 27 E N -1.474 118.757 120.200 0.051 0.000 2.642 27 E HA 0.244 4.594 4.350 0.000 0.000 0.374 27 E C -1.709 174.925 176.600 0.056 0.000 0.961 27 E CA -0.456 55.974 56.400 0.049 0.000 0.748 27 E CB 0.876 30.602 29.700 0.043 0.000 1.516 27 E HN 0.304 nan 8.360 nan 0.000 0.388 28 I N 2.801 123.407 120.570 0.059 0.000 2.322 28 I HA 0.127 4.297 4.170 0.000 0.000 0.292 28 I C 0.332 176.493 176.117 0.072 0.000 1.060 28 I CA -0.467 60.874 61.300 0.068 0.000 1.309 28 I CB 0.007 38.048 38.000 0.069 0.000 1.415 28 I HN 0.390 nan 8.210 nan 0.000 0.492 29 N N 9.385 128.135 118.700 0.082 0.000 2.678 29 N HA 0.309 5.049 4.740 0.000 0.000 0.231 29 N C -1.958 173.628 175.510 0.126 0.000 1.038 29 N CA -1.959 51.150 53.050 0.098 0.000 0.932 29 N CB 1.259 39.806 38.487 0.099 0.000 1.176 29 N HN 0.128 nan 8.380 nan 0.000 0.511 30 P HA -0.256 nan 4.420 nan 0.000 0.217 30 P C 0.872 178.304 177.300 0.219 0.000 1.158 30 P CA 1.441 64.632 63.100 0.151 0.000 0.887 30 P CB 0.004 31.774 31.700 0.116 0.000 0.792 31 H N -0.818 118.327 119.070 0.125 0.000 2.353 31 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 31 H C 1.832 177.335 175.328 0.291 0.000 1.103 31 H CA 1.508 57.666 56.048 0.184 0.000 1.293 31 H CB -1.042 28.784 29.762 0.106 0.000 1.372 31 H HN -0.007 nan 8.280 nan 0.000 0.501 32 L N -0.628 120.655 121.223 0.101 0.000 2.093 32 L HA -0.127 4.213 4.340 0.000 0.000 0.208 32 L C 1.847 178.753 176.870 0.060 0.000 1.085 32 L CA 0.823 55.674 54.840 0.018 0.000 0.755 32 L CB -0.298 41.795 42.059 0.057 0.000 0.904 32 L HN 0.274 nan 8.230 nan 0.000 0.435 33 L N -1.415 119.883 121.223 0.125 0.000 2.017 33 L HA -0.256 4.085 4.340 0.000 0.000 0.208 33 L C 2.265 179.244 176.870 0.182 0.000 1.073 33 L CA 1.935 56.860 54.840 0.142 0.000 0.745 33 L CB -1.923 40.229 42.059 0.156 0.000 0.894 33 L HN 0.567 nan 8.230 nan 0.000 0.432 34 W N 1.583 122.897 121.300 0.023 0.000 2.332 34 W HA -0.218 4.442 4.660 0.000 0.000 0.321 34 W C 2.548 179.079 176.519 0.019 0.000 1.219 34 W CA 1.934 59.301 57.345 0.036 0.000 1.277 34 W CB -0.243 29.245 29.460 0.047 0.000 1.161 34 W HN 0.217 nan 8.180 nan 0.000 0.476 35 E N -0.264 119.896 120.200 -0.066 0.000 2.147 35 E HA -0.269 4.081 4.350 0.000 0.000 0.199 35 E C 2.007 178.503 176.600 -0.172 0.000 1.005 35 E CA 2.133 58.353 56.400 -0.300 0.000 0.810 35 E CB -0.563 29.037 29.700 -0.166 0.000 0.736 35 E HN 0.300 nan 8.360 nan 0.000 0.460 36 V N 0.669 120.552 119.914 -0.052 0.000 2.323 36 V HA -0.188 3.932 4.120 0.000 0.000 0.244 36 V C 2.417 178.590 176.094 0.132 0.000 1.041 36 V CA 1.117 63.468 62.300 0.085 0.000 1.025 36 V CB -0.418 31.460 31.823 0.090 0.000 0.656 36 V HN 0.085 nan 8.190 nan 0.000 0.451 37 V N 0.466 120.391 119.914 0.018 0.000 2.295 37 V HA -0.295 3.825 4.120 0.000 0.000 0.246 37 V C 2.647 178.633 176.094 -0.180 0.000 1.049 37 V CA 2.525 64.811 62.300 -0.023 0.000 1.024 37 V CB -0.835 31.027 31.823 0.065 0.000 0.648 37 V HN 0.532 nan 8.190 nan 0.000 0.447 38 R N -1.081 119.207 120.500 -0.353 0.000 2.119 38 R HA -0.287 4.053 4.340 0.000 0.000 0.246 38 R C 2.163 178.380 176.300 -0.139 0.000 1.146 38 R CA 2.627 58.487 56.100 -0.400 0.000 0.962 38 R CB -0.474 29.306 30.300 -0.867 0.000 0.863 38 R HN 0.686 nan 8.270 nan 0.000 0.442 39 W N 1.443 122.583 121.300 -0.267 0.000 2.476 39 W HA -0.060 4.600 4.660 0.000 0.000 0.281 39 W C 1.804 178.106 176.519 -0.361 0.000 1.230 39 W CA 1.087 58.205 57.345 -0.378 0.000 1.287 39 W CB 0.062 29.261 29.460 -0.435 0.000 1.108 39 W HN 0.149 nan 8.180 nan 0.000 0.567 40 Q N 0.437 119.953 119.800 -0.473 0.000 1.946 40 Q HA -0.169 4.171 4.340 0.000 0.000 0.199 40 Q C 2.303 177.946 176.000 -0.595 0.000 0.979 40 Q CA 2.037 57.421 55.803 -0.697 0.000 0.834 40 Q CB -0.941 27.577 28.738 -0.366 0.000 0.899 40 Q HN 0.313 nan 8.270 nan 0.000 0.431 41 L N 0.674 121.600 121.223 -0.495 0.000 2.263 41 L HA -0.210 4.130 4.340 0.000 0.000 0.216 41 L C 2.391 179.067 176.870 -0.325 0.000 1.111 41 L CA 0.665 55.243 54.840 -0.436 0.000 0.773 41 L CB -0.809 41.003 42.059 -0.411 0.000 0.906 41 L HN 0.230 nan 8.230 nan 0.000 0.439 42 A N 1.901 124.535 122.820 -0.310 0.000 1.832 42 A HA -0.216 4.104 4.320 0.000 0.000 0.214 42 A C 2.397 179.858 177.584 -0.206 0.000 1.200 42 A CA 1.871 53.809 52.037 -0.166 0.000 0.610 42 A CB -0.448 18.539 19.000 -0.021 0.000 0.842 42 A HN 0.504 nan 8.150 nan 0.000 0.444 43 K N 0.420 120.570 120.400 -0.418 0.000 2.097 43 K HA -0.208 4.112 4.320 0.000 0.000 0.206 43 K C 1.913 178.351 176.600 -0.270 0.000 1.049 43 K CA 1.533 57.607 56.287 -0.356 0.000 0.933 43 K CB -0.488 31.655 32.500 -0.595 0.000 0.717 43 K HN 0.551 nan 8.250 nan 0.000 0.442 44 R N 1.607 121.912 120.500 -0.325 0.000 2.341 44 R HA -0.043 4.297 4.340 0.000 0.000 0.213 44 R C 0.874 177.062 176.300 -0.186 0.000 1.082 44 R CA 0.214 56.167 56.100 -0.245 0.000 1.017 44 R CB -0.371 29.770 30.300 -0.265 0.000 0.860 44 R HN 0.123 nan 8.270 nan 0.000 0.473 45 R N 1.553 121.938 120.500 -0.191 0.000 2.643 45 R HA 0.099 4.439 4.340 0.000 0.000 0.270 45 R C -0.630 175.596 176.300 -0.124 0.000 1.061 45 R CA -0.127 55.856 56.100 -0.195 0.000 1.107 45 R CB 0.633 30.747 30.300 -0.310 0.000 0.999 45 R HN 0.182 nan 8.270 nan 0.000 0.460 46 R N 1.740 122.168 120.500 -0.119 0.000 2.343 46 R HA 0.239 4.579 4.340 0.000 0.000 0.320 46 R C -0.349 175.933 176.300 -0.029 0.000 0.956 46 R CA -0.433 55.635 56.100 -0.054 0.000 0.836 46 R CB 2.013 32.283 30.300 -0.051 0.000 1.151 46 R HN 0.786 nan 8.270 nan 0.000 0.450 47 G N 1.310 110.146 108.800 0.060 0.000 3.058 47 G HA2 0.105 4.065 3.960 0.000 0.000 0.316 47 G HA3 0.105 4.065 3.960 0.000 0.000 0.316 47 G C 0.682 175.632 174.900 0.084 0.000 0.951 47 G CA -0.318 44.867 45.100 0.142 0.000 1.535 47 G HN 0.669 nan 8.290 nan 0.000 0.500 48 T N -1.658 112.923 114.554 0.045 0.000 3.085 48 T HA 0.469 4.819 4.350 0.000 0.000 0.264 48 T C 1.095 175.813 174.700 0.031 0.000 1.019 48 T CA 0.259 62.377 62.100 0.029 0.000 0.910 48 T CB 0.806 69.679 68.868 0.009 0.000 1.059 48 T HN 0.507 nan 8.240 nan 0.000 0.542 49 A N 1.625 124.474 122.820 0.047 0.000 2.444 49 A HA 0.620 4.940 4.320 0.000 0.000 0.287 49 A C 0.397 178.011 177.584 0.049 0.000 1.195 49 A CA -0.401 51.664 52.037 0.045 0.000 0.858 49 A CB -0.215 18.821 19.000 0.060 0.000 1.117 49 A HN 0.410 nan 8.150 nan 0.000 0.521 50 S N 2.024 117.744 115.700 0.034 0.000 2.536 50 S HA 0.833 5.303 4.470 0.000 0.000 0.287 50 S C -0.013 174.601 174.600 0.024 0.000 1.101 50 S CA 0.157 58.375 58.200 0.030 0.000 0.950 50 S CB 1.363 64.576 63.200 0.022 0.000 1.056 50 S HN 1.252 nan 8.310 nan 0.000 0.481 51 T N 1.178 115.747 114.554 0.024 0.000 2.831 51 T HA 0.642 4.992 4.350 0.000 0.000 0.287 51 T C -1.200 173.507 174.700 0.011 0.000 1.070 51 T CA -0.979 61.132 62.100 0.019 0.000 1.010 51 T CB 1.162 70.045 68.868 0.025 0.000 1.264 51 T HN 0.558 nan 8.240 nan 0.000 0.532 52 K N 0.687 121.091 120.400 0.006 0.000 2.244 52 K HA 0.566 4.886 4.320 0.000 0.000 0.260 52 K C -0.167 176.430 176.600 -0.005 0.000 0.951 52 K CA -0.627 55.660 56.287 -0.001 0.000 0.826 52 K CB 1.896 34.393 32.500 -0.005 0.000 1.108 52 K HN 0.688 nan 8.250 nan 0.000 0.433 53 T N 0.714 115.261 114.554 -0.013 0.000 2.849 53 T HA 0.061 4.411 4.350 0.000 0.000 0.284 53 T C 1.316 176.007 174.700 -0.015 0.000 1.004 53 T CA -0.408 61.675 62.100 -0.029 0.000 1.021 53 T CB 0.572 69.419 68.868 -0.035 0.000 1.013 53 T HN 0.732 nan 8.240 nan 0.000 0.527 54 R N 1.322 121.810 120.500 -0.021 0.000 2.397 54 R HA 0.031 4.371 4.340 0.000 0.000 0.213 54 R C 1.696 178.000 176.300 0.008 0.000 1.102 54 R CA 1.333 57.437 56.100 0.006 0.000 1.040 54 R CB -0.628 29.669 30.300 -0.005 0.000 0.844 54 R HN 0.603 nan 8.270 nan 0.000 0.478 55 G N 1.369 110.165 108.800 -0.006 0.000 2.447 55 G HA2 -0.152 3.808 3.960 0.000 0.000 0.211 55 G HA3 -0.152 3.808 3.960 0.000 0.000 0.211 55 G C 0.869 175.764 174.900 -0.008 0.000 1.184 55 G CA 0.024 45.120 45.100 -0.006 0.000 0.813 55 G HN 0.377 nan 8.290 nan 0.000 0.540 56 E N -0.071 120.122 120.200 -0.012 0.000 2.481 56 E HA 0.204 4.554 4.350 0.000 0.000 0.195 56 E C 0.761 177.341 176.600 -0.033 0.000 1.047 56 E CA -0.389 55.999 56.400 -0.021 0.000 0.867 56 E CB 0.550 30.238 29.700 -0.019 0.000 0.858 56 E HN 0.170 nan 8.360 nan 0.000 0.513 57 V N 1.343 121.248 119.914 -0.016 0.000 2.763 57 V HA 0.129 4.249 4.120 0.000 0.000 0.306 57 V C 0.470 176.506 176.094 -0.097 0.000 1.059 57 V CA 0.177 62.460 62.300 -0.028 0.000 1.138 57 V CB 0.971 32.841 31.823 0.077 0.000 0.940 57 V HN 0.287 nan 8.190 nan 0.000 0.489 58 A N 6.951 129.613 122.820 -0.265 0.000 3.168 58 A HA 0.465 4.785 4.320 0.000 0.000 0.260 58 A C -0.397 176.898 177.584 -0.482 0.000 1.598 58 A CA -0.183 51.666 52.037 -0.313 0.000 1.285 58 A CB -0.598 18.234 19.000 -0.280 0.000 1.149 58 A HN 0.806 nan 8.150 nan 0.000 0.630 59 Y N -0.999 119.267 120.300 -0.057 0.000 2.730 59 Y HA 0.561 5.111 4.550 -0.000 0.000 0.325 59 Y C 1.192 177.053 175.900 -0.065 0.000 1.132 59 Y CA -0.556 57.500 58.100 -0.072 0.000 1.206 59 Y CB 1.104 39.502 38.460 -0.104 0.000 1.390 59 Y HN 0.295 nan 8.280 nan 0.000 0.555 60 S N -0.800 114.985 115.700 0.142 0.000 2.652 60 S HA 0.365 4.835 4.470 0.000 0.000 0.267 60 S C 1.056 175.667 174.600 0.019 0.000 1.201 60 S CA 0.111 58.338 58.200 0.045 0.000 0.996 60 S CB 0.396 63.608 63.200 0.021 0.000 1.054 60 S HN 0.884 nan 8.310 nan 0.000 0.561 61 G N 0.205 109.004 108.800 -0.001 0.000 3.044 61 G HA2 0.168 4.128 3.960 0.000 0.000 0.223 61 G HA3 0.168 4.128 3.960 0.000 0.000 0.223 61 G C 0.355 175.239 174.900 -0.026 0.000 1.123 61 G CA -0.321 44.772 45.100 -0.012 0.000 0.765 61 G HN 0.597 nan 8.290 nan 0.000 0.546 62 R N 0.859 121.341 120.500 -0.030 0.000 2.619 62 R HA 0.038 4.378 4.340 0.000 0.000 0.268 62 R C 0.143 176.408 176.300 -0.059 0.000 0.990 62 R CA 0.303 56.383 56.100 -0.035 0.000 1.092 62 R CB 0.452 30.734 30.300 -0.031 0.000 0.935 62 R HN 0.057 nan 8.270 nan 0.000 0.415 63 K N 4.630 125.004 120.400 -0.043 0.000 2.250 63 K HA 0.008 4.328 4.320 0.000 0.000 0.285 63 K C 1.416 177.967 176.600 -0.083 0.000 1.097 63 K CA -0.082 56.169 56.287 -0.060 0.000 0.913 63 K CB 0.306 32.795 32.500 -0.019 0.000 1.179 63 K HN 0.609 nan 8.250 nan 0.000 0.462 64 I N 4.622 125.068 120.570 -0.208 0.000 2.227 64 I HA -0.266 3.904 4.170 0.000 0.000 0.250 64 I C -0.070 176.004 176.117 -0.072 0.000 1.087 64 I CA 1.564 62.694 61.300 -0.284 0.000 1.352 64 I CB 0.193 37.829 38.000 -0.607 0.000 1.043 64 I HN 0.611 nan 8.210 nan 0.000 0.425 65 W N -0.834 120.505 121.300 0.066 0.000 3.698 65 W HA 0.391 5.051 4.660 -0.000 0.000 0.348 65 W C -1.999 174.535 176.519 0.024 0.000 1.157 65 W CA -1.161 56.212 57.345 0.047 0.000 0.951 65 W CB -1.578 27.919 29.460 0.061 0.000 1.671 65 W HN -0.363 nan 8.180 nan 0.000 0.615 66 P HA 0.018 nan 4.420 nan 0.000 0.267 66 P C 0.311 177.659 177.300 0.080 0.000 1.289 66 P CA 0.822 64.001 63.100 0.133 0.000 0.866 66 P CB 0.654 32.403 31.700 0.081 0.000 1.309 67 Q N -1.303 118.580 119.800 0.139 0.000 2.342 67 Q HA -0.235 4.105 4.340 0.000 0.000 0.196 67 Q C -0.574 175.419 176.000 -0.011 0.000 0.629 67 Q CA 1.558 57.398 55.803 0.061 0.000 1.365 67 Q CB -1.989 26.754 28.738 0.010 0.000 1.406 67 Q HN 0.206 nan 8.270 nan 0.000 0.840 68 K N -1.321 119.050 120.400 -0.047 0.000 2.583 68 K HA 0.344 4.664 4.320 0.000 0.000 0.260 68 K C -1.391 175.105 176.600 -0.173 0.000 0.931 68 K CA -0.192 55.971 56.287 -0.206 0.000 0.849 68 K CB 0.732 32.944 32.500 -0.480 0.000 1.347 68 K HN 0.398 nan 8.250 nan 0.000 0.425 69 H N 0.498 119.575 119.070 0.013 0.000 2.889 69 H HA -0.182 4.374 4.556 -0.000 0.000 0.324 69 H C -0.024 175.293 175.328 -0.019 0.000 1.274 69 H CA 0.729 56.775 56.048 -0.003 0.000 1.176 69 H CB -1.474 28.289 29.762 0.001 0.000 1.479 69 H HN 0.825 nan 8.280 nan 0.000 0.438 70 T N -5.406 109.189 114.554 0.068 0.000 3.105 70 T HA 0.414 4.764 4.350 0.000 0.000 0.257 70 T C 1.859 176.519 174.700 -0.067 0.000 0.949 70 T CA 0.506 62.587 62.100 -0.032 0.000 0.959 70 T CB 1.103 69.917 68.868 -0.090 0.000 1.205 70 T HN 0.966 nan 8.240 nan 0.000 0.496 71 G N 2.036 110.817 108.800 -0.032 0.000 2.217 71 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 71 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 71 G C 0.210 175.071 174.900 -0.064 0.000 0.990 71 G CA -0.082 44.994 45.100 -0.040 0.000 0.627 71 G HN 0.685 nan 8.290 nan 0.000 0.522 72 R N 0.862 121.288 120.500 -0.124 0.000 2.531 72 R HA 0.652 4.992 4.340 0.000 0.000 0.273 72 R C 0.876 177.220 176.300 0.072 0.000 1.070 72 R CA 0.122 56.132 56.100 -0.151 0.000 1.112 72 R CB 0.790 30.657 30.300 -0.721 0.000 1.049 72 R HN 0.501 nan 8.270 nan 0.000 0.508 73 A N 2.115 125.025 122.820 0.151 0.000 2.386 73 A HA 0.160 4.480 4.320 0.000 0.000 0.248 73 A C -0.103 177.415 177.584 -0.111 0.000 1.082 73 A CA -0.437 51.593 52.037 -0.012 0.000 0.789 73 A CB 0.241 19.179 19.000 -0.103 0.000 1.025 73 A HN 0.831 nan 8.150 nan 0.000 0.490 74 R N 1.747 122.126 120.500 -0.202 0.000 2.489 74 R HA 0.431 4.771 4.340 0.000 0.000 0.287 74 R C -0.907 175.103 176.300 -0.483 0.000 1.053 74 R CA 0.166 56.149 56.100 -0.195 0.000 1.036 74 R CB 0.255 30.500 30.300 -0.092 0.000 0.966 74 R HN 0.728 nan 8.270 nan 0.000 0.432 75 H N 0.720 119.718 119.070 -0.120 0.000 2.980 75 H HA 0.381 4.937 4.556 -0.000 0.000 0.367 75 H C 0.061 175.284 175.328 -0.174 0.000 1.206 75 H CA -0.442 55.471 56.048 -0.224 0.000 1.126 75 H CB 2.069 31.550 29.762 -0.468 0.000 1.838 75 H HN 0.808 nan 8.280 nan 0.000 0.552 76 G N 0.231 109.064 108.800 0.055 0.000 3.387 76 G HA2 0.094 4.054 3.960 0.000 0.000 0.195 76 G HA3 0.094 4.054 3.960 0.000 0.000 0.195 76 G C -0.128 174.737 174.900 -0.058 0.000 1.853 76 G CA -0.174 44.920 45.100 -0.009 0.000 0.879 76 G HN 0.674 nan 8.290 nan 0.000 0.651 77 D N 0.037 120.405 120.400 -0.053 0.000 2.388 77 D HA 0.163 4.803 4.640 0.000 0.000 0.254 77 D C 1.504 177.673 176.300 -0.217 0.000 1.111 77 D CA -0.607 53.313 54.000 -0.134 0.000 0.993 77 D CB 1.641 42.391 40.800 -0.083 0.000 1.118 77 D HN 0.448 nan 8.370 nan 0.000 0.502 78 I N -3.191 117.086 120.570 -0.488 0.000 3.564 78 I HA 0.218 4.388 4.170 0.000 0.000 0.294 78 I C 1.468 177.255 176.117 -0.549 0.000 1.289 78 I CA -0.037 60.703 61.300 -0.932 0.000 1.325 78 I CB -0.381 36.892 38.000 -1.211 0.000 1.039 78 I HN 0.372 nan 8.210 nan 0.000 0.474 79 G N 1.337 110.010 108.800 -0.211 0.000 2.920 79 G HA2 0.351 4.311 3.960 0.000 0.000 0.208 79 G HA3 0.351 4.311 3.960 0.000 0.000 0.208 79 G C 0.831 175.750 174.900 0.032 0.000 1.159 79 G CA 0.281 45.384 45.100 0.005 0.000 0.784 79 G HN 0.536 nan 8.290 nan 0.000 0.535 80 A N 1.447 124.303 122.820 0.060 0.000 2.498 80 A HA 0.454 4.774 4.320 0.000 0.000 0.239 80 A C -0.319 177.318 177.584 0.088 0.000 1.068 80 A CA -0.807 51.283 52.037 0.088 0.000 0.766 80 A CB 0.711 19.793 19.000 0.137 0.000 1.003 80 A HN 0.144 nan 8.150 nan 0.000 0.497 81 P HA -0.108 nan 4.420 nan 0.000 0.231 81 P C 0.682 177.975 177.300 -0.011 0.000 1.158 81 P CA 1.014 64.115 63.100 0.001 0.000 0.763 81 P CB -0.223 31.453 31.700 -0.040 0.000 0.805 82 I N -6.774 113.762 120.570 -0.055 0.000 3.874 82 I HA 0.330 4.500 4.170 0.000 0.000 0.331 82 I C 0.588 176.584 176.117 -0.201 0.000 1.489 82 I CA -0.279 60.944 61.300 -0.128 0.000 1.187 82 I CB -0.888 36.998 38.000 -0.190 0.000 1.150 82 I HN -0.287 nan 8.210 nan 0.000 0.412 83 F N 0.060 119.943 119.950 -0.111 0.000 2.724 83 F HA 0.304 4.831 4.527 0.000 0.000 0.310 83 F C 1.376 177.105 175.800 -0.118 0.000 1.107 83 F CA -0.301 57.605 58.000 -0.156 0.000 1.218 83 F CB 0.884 39.739 39.000 -0.240 0.000 1.042 83 F HN 0.019 nan 8.300 nan 0.000 0.540 84 V N 0.522 120.510 119.914 0.123 0.000 0.661 84 V HA -0.447 3.673 4.120 0.000 0.000 0.092 84 V C 2.075 178.206 176.094 0.062 0.000 1.201 84 V CA 1.929 64.276 62.300 0.078 0.000 3.194 84 V CB -1.601 30.269 31.823 0.078 0.000 0.411 84 V HN 0.401 nan 8.190 nan 0.000 0.399 85 G N 1.046 109.859 108.800 0.022 0.000 2.501 85 G HA2 0.177 4.137 3.960 0.000 0.000 0.220 85 G HA3 0.177 4.137 3.960 0.000 0.000 0.220 85 G C 0.736 175.718 174.900 0.137 0.000 1.114 85 G CA 1.239 46.379 45.100 0.068 0.000 0.757 85 G HN 1.513 nan 8.290 nan 0.000 0.559 86 G N -0.229 108.600 108.800 0.048 0.000 2.785 86 G HA2 0.420 4.380 3.960 0.000 0.000 0.256 86 G HA3 0.420 4.380 3.960 0.000 0.000 0.256 86 G C 0.720 175.675 174.900 0.093 0.000 1.248 86 G CA 0.047 45.193 45.100 0.076 0.000 0.914 86 G HN 0.471 nan 8.290 nan 0.000 0.580 87 G N -2.000 106.841 108.800 0.069 0.000 2.572 87 G HA2 0.416 4.376 3.960 0.000 0.000 0.261 87 G HA3 0.416 4.376 3.960 0.000 0.000 0.261 87 G C -0.163 174.742 174.900 0.009 0.000 1.197 87 G CA -0.402 44.720 45.100 0.037 0.000 0.870 87 G HN 0.612 nan 8.290 nan 0.000 0.548 88 V N 0.577 120.490 119.914 -0.002 0.000 2.834 88 V HA 0.168 4.288 4.120 0.000 0.000 0.301 88 V C 1.164 177.222 176.094 -0.059 0.000 1.066 88 V CA -0.323 61.971 62.300 -0.010 0.000 1.052 88 V CB 1.657 33.483 31.823 0.006 0.000 1.021 88 V HN 0.537 nan 8.190 nan 0.000 0.480 89 V N 3.896 123.764 119.914 -0.078 0.000 2.561 89 V HA 0.071 4.191 4.120 0.000 0.000 0.206 89 V C 0.844 176.775 176.094 -0.273 0.000 1.143 89 V CA 0.762 62.929 62.300 -0.221 0.000 1.198 89 V CB -0.305 31.397 31.823 -0.202 0.000 0.784 89 V HN 0.764 nan 8.190 nan 0.000 0.494 90 F N 1.703 121.662 119.950 0.015 0.000 2.873 90 F HA 0.451 4.978 4.527 0.000 0.000 0.289 90 F C 1.265 177.075 175.800 0.017 0.000 1.206 90 F CA -0.429 57.579 58.000 0.014 0.000 1.401 90 F CB -0.945 38.062 39.000 0.012 0.000 0.996 90 F HN 0.230 nan 8.300 nan 0.000 0.511 91 G N 1.968 110.836 108.800 0.114 0.000 2.559 91 G HA2 0.183 4.143 3.960 0.000 0.000 0.235 91 G HA3 0.183 4.143 3.960 0.000 0.000 0.235 91 G C -2.164 172.791 174.900 0.092 0.000 1.266 91 G CA -0.896 44.257 45.100 0.088 0.000 0.847 91 G HN 0.060 nan 8.290 nan 0.000 0.583 92 P HA 0.169 nan 4.420 nan 0.000 0.267 92 P C -0.624 176.715 177.300 0.064 0.000 1.200 92 P CA 0.158 63.306 63.100 0.079 0.000 0.772 92 P CB 1.055 32.803 31.700 0.080 0.000 0.855 93 K N 2.300 122.737 120.400 0.062 0.000 2.395 93 K HA 0.458 4.778 4.320 0.000 0.000 0.247 93 K C -2.473 174.157 176.600 0.051 0.000 0.973 93 K CA -2.377 53.938 56.287 0.047 0.000 0.828 93 K CB 1.582 34.105 32.500 0.040 0.000 1.272 93 K HN 0.337 nan 8.250 nan 0.000 0.439 94 P HA 0.016 nan 4.420 nan 0.000 0.262 94 P C -0.623 176.704 177.300 0.046 0.000 1.182 94 P CA 0.306 63.437 63.100 0.052 0.000 0.761 94 P CB 0.404 32.125 31.700 0.035 0.000 0.795 95 R N 0.782 121.324 120.500 0.070 0.000 2.764 95 R HA 0.616 4.956 4.340 0.000 0.000 0.270 95 R C -1.535 174.788 176.300 0.037 0.000 1.014 95 R CA -1.006 55.097 56.100 0.005 0.000 0.904 95 R CB 0.838 31.081 30.300 -0.095 0.000 1.236 95 R HN 0.185 nan 8.270 nan 0.000 0.466 96 D N 0.274 120.650 120.400 -0.039 0.000 2.168 96 D HA 0.246 4.886 4.640 0.000 0.000 0.246 96 D C -0.641 175.627 176.300 -0.053 0.000 1.050 96 D CA -0.554 53.469 54.000 0.037 0.000 0.857 96 D CB 0.903 41.721 40.800 0.030 0.000 1.169 96 D HN 0.626 nan 8.370 nan 0.000 0.453 97 Y N 1.061 121.376 120.300 0.025 0.000 2.444 97 Y HA 0.128 4.678 4.550 -0.000 0.000 0.249 97 Y C 1.248 177.221 175.900 0.123 0.000 1.134 97 Y CA -0.385 57.751 58.100 0.060 0.000 1.261 97 Y CB 0.375 38.851 38.460 0.027 0.000 1.143 97 Y HN 0.325 nan 8.280 nan 0.000 0.523 98 S N 0.748 116.560 115.700 0.188 0.000 2.585 98 S HA 0.378 4.848 4.470 0.000 0.000 0.273 98 S C -0.727 174.034 174.600 0.268 0.000 1.339 98 S CA -0.376 57.886 58.200 0.102 0.000 1.028 98 S CB 0.375 63.578 63.200 0.004 0.000 0.906 98 S HN 0.328 nan 8.310 nan 0.000 0.528 99 Y N -2.343 118.063 120.300 0.177 0.000 2.670 99 Y HA 0.648 5.198 4.550 -0.000 0.000 0.334 99 Y C -0.781 175.299 175.900 0.300 0.000 1.185 99 Y CA -1.328 56.886 58.100 0.191 0.000 1.053 99 Y CB 0.566 39.117 38.460 0.151 0.000 1.298 99 Y HN 0.492 nan 8.280 nan 0.000 0.459 100 T N 3.597 118.337 114.554 0.310 0.000 3.005 100 T HA 0.319 4.669 4.350 0.000 0.000 0.323 100 T C -0.475 174.191 174.700 -0.056 0.000 1.131 100 T CA -0.294 61.871 62.100 0.107 0.000 0.977 100 T CB -0.259 68.649 68.868 0.066 0.000 1.055 100 T HN 0.617 nan 8.240 nan 0.000 0.562 101 L N 5.417 126.352 121.223 -0.480 0.000 2.453 101 L HA 0.298 4.638 4.340 0.000 0.000 0.272 101 L C -2.127 174.475 176.870 -0.447 0.000 1.182 101 L CA -1.564 52.928 54.840 -0.580 0.000 0.858 101 L CB 0.161 41.440 42.059 -1.300 0.000 1.120 101 L HN 0.279 nan 8.230 nan 0.000 0.474 102 P HA -0.019 nan 4.420 nan 0.000 0.264 102 P C -0.068 177.094 177.300 -0.229 0.000 1.179 102 P CA 0.212 63.203 63.100 -0.183 0.000 0.763 102 P CB 0.469 32.101 31.700 -0.112 0.000 0.806 103 K N 2.490 122.789 120.400 -0.168 0.000 2.002 103 K HA -0.184 4.136 4.320 0.000 0.000 0.209 103 K C 1.691 178.213 176.600 -0.129 0.000 1.048 103 K CA 1.684 57.879 56.287 -0.154 0.000 0.930 103 K CB -0.200 32.240 32.500 -0.100 0.000 0.714 103 K HN 0.406 nan 8.250 nan 0.000 0.438 104 K N 0.684 121.026 120.400 -0.096 0.000 2.160 104 K HA -0.152 4.168 4.320 0.000 0.000 0.206 104 K C 2.071 178.625 176.600 -0.078 0.000 1.047 104 K CA 1.419 57.661 56.287 -0.074 0.000 0.930 104 K CB -0.218 32.250 32.500 -0.053 0.000 0.720 104 K HN -0.015 nan 8.250 nan 0.000 0.450 105 V N 1.308 121.160 119.914 -0.103 0.000 2.307 105 V HA -0.218 3.902 4.120 0.000 0.000 0.245 105 V C 2.201 178.224 176.094 -0.118 0.000 1.045 105 V CA 1.561 63.800 62.300 -0.102 0.000 1.024 105 V CB -0.517 31.227 31.823 -0.132 0.000 0.651 105 V HN 0.284 nan 8.190 nan 0.000 0.449 106 R N 0.070 120.457 120.500 -0.189 0.000 2.127 106 R HA -0.178 4.162 4.340 0.000 0.000 0.238 106 R C 2.362 178.624 176.300 -0.064 0.000 1.134 106 R CA 1.458 57.456 56.100 -0.171 0.000 0.975 106 R CB -0.277 29.868 30.300 -0.258 0.000 0.865 106 R HN 0.535 nan 8.270 nan 0.000 0.447 107 K N 0.683 121.044 120.400 -0.065 0.000 2.029 107 K HA -0.029 4.291 4.320 0.000 0.000 0.205 107 K C 1.927 178.516 176.600 -0.018 0.000 1.042 107 K CA 0.914 57.175 56.287 -0.043 0.000 0.949 107 K CB 0.017 32.476 32.500 -0.068 0.000 0.740 107 K HN 0.023 nan 8.250 nan 0.000 0.442 108 K N 0.380 120.767 120.400 -0.022 0.000 2.362 108 K HA -0.125 4.195 4.320 0.000 0.000 0.202 108 K C 2.027 178.645 176.600 0.030 0.000 1.045 108 K CA 1.158 57.447 56.287 0.003 0.000 0.936 108 K CB -0.158 32.342 32.500 0.000 0.000 0.747 108 K HN 0.289 nan 8.250 nan 0.000 0.467 109 G N 1.474 110.289 108.800 0.024 0.000 2.396 109 G HA2 -0.171 3.789 3.960 0.000 0.000 0.214 109 G HA3 -0.171 3.789 3.960 0.000 0.000 0.214 109 G C 1.438 176.390 174.900 0.086 0.000 1.166 109 G CA 0.045 45.175 45.100 0.050 0.000 0.793 109 G HN 0.087 nan 8.290 nan 0.000 0.533 110 L N 0.596 121.878 121.223 0.097 0.000 1.961 110 L HA -0.096 4.244 4.340 0.000 0.000 0.210 110 L C 3.421 180.418 176.870 0.212 0.000 1.072 110 L CA 1.526 56.465 54.840 0.165 0.000 0.749 110 L CB -0.529 41.648 42.059 0.197 0.000 0.889 110 L HN 0.326 nan 8.230 nan 0.000 0.432 111 A N -0.401 122.533 122.820 0.189 0.000 1.896 111 A HA -0.365 3.955 4.320 0.000 0.000 0.220 111 A C 2.207 179.897 177.584 0.177 0.000 1.206 111 A CA 2.700 54.863 52.037 0.210 0.000 0.647 111 A CB -0.729 18.324 19.000 0.088 0.000 0.828 111 A HN 0.508 nan 8.150 nan 0.000 0.455 112 M N -0.993 118.680 119.600 0.123 0.000 2.159 112 M HA -0.127 4.353 4.480 0.000 0.000 0.263 112 M C 2.423 178.787 176.300 0.107 0.000 1.063 112 M CA 1.423 56.786 55.300 0.106 0.000 1.110 112 M CB -0.333 32.320 32.600 0.088 0.000 1.374 112 M HN 0.526 nan 8.290 nan 0.000 0.411 113 A N -0.364 122.523 122.820 0.112 0.000 1.841 113 A HA -0.165 4.155 4.320 0.000 0.000 0.216 113 A C 2.074 179.706 177.584 0.080 0.000 1.199 113 A CA 2.137 54.230 52.037 0.094 0.000 0.621 113 A CB -1.270 17.786 19.000 0.094 0.000 0.835 113 A HN 0.305 nan 8.150 nan 0.000 0.445 114 V N 0.162 120.124 119.914 0.080 0.000 2.380 114 V HA -0.292 3.828 4.120 0.000 0.000 0.251 114 V C 2.993 179.142 176.094 0.092 0.000 1.063 114 V CA 2.051 64.374 62.300 0.039 0.000 1.055 114 V CB -1.638 30.161 31.823 -0.039 0.000 0.657 114 V HN 0.669 nan 8.190 nan 0.000 0.455 115 A N 0.568 123.464 122.820 0.127 0.000 1.849 115 A HA -0.363 3.957 4.320 0.000 0.000 0.217 115 A C 2.086 179.723 177.584 0.089 0.000 1.202 115 A CA 2.417 54.526 52.037 0.121 0.000 0.629 115 A CB -1.073 17.996 19.000 0.116 0.000 0.834 115 A HN 0.559 nan 8.150 nan 0.000 0.447 116 D N -1.653 118.795 120.400 0.079 0.000 2.239 116 D HA -0.191 4.449 4.640 0.000 0.000 0.202 116 D C 2.038 178.372 176.300 0.057 0.000 0.993 116 D CA 1.374 55.413 54.000 0.065 0.000 0.874 116 D CB 0.019 40.858 40.800 0.065 0.000 0.922 116 D HN 0.259 nan 8.370 nan 0.000 0.464 117 R N -0.057 120.477 120.500 0.057 0.000 2.062 117 R HA 0.225 4.565 4.340 0.000 0.000 0.226 117 R C 2.009 178.337 176.300 0.048 0.000 1.125 117 R CA 1.468 57.597 56.100 0.048 0.000 0.966 117 R CB -0.945 29.379 30.300 0.041 0.000 0.861 117 R HN 0.160 nan 8.270 nan 0.000 0.433 118 A N 0.647 123.503 122.820 0.060 0.000 1.969 118 A HA -0.126 4.194 4.320 0.000 0.000 0.218 118 A C 2.152 179.765 177.584 0.049 0.000 1.169 118 A CA 1.418 53.489 52.037 0.057 0.000 0.635 118 A CB -0.552 18.500 19.000 0.087 0.000 0.810 118 A HN 0.358 nan 8.150 nan 0.000 0.445 119 R N 0.411 120.944 120.500 0.055 0.000 2.103 119 R HA -0.208 4.132 4.340 0.000 0.000 0.242 119 R C 1.397 177.718 176.300 0.035 0.000 1.142 119 R CA 2.100 58.228 56.100 0.047 0.000 0.960 119 R CB -0.301 30.030 30.300 0.051 0.000 0.858 119 R HN 0.659 nan 8.270 nan 0.000 0.439 120 E N -1.535 118.685 120.200 0.034 0.000 2.478 120 E HA 0.122 4.472 4.350 0.000 0.000 0.194 120 E C 1.047 177.659 176.600 0.020 0.000 1.045 120 E CA 0.364 56.779 56.400 0.026 0.000 0.868 120 E CB 0.619 30.335 29.700 0.027 0.000 0.885 120 E HN 0.681 nan 8.360 nan 0.000 0.505 121 G N 1.908 110.721 108.800 0.022 0.000 2.299 121 G HA2 -0.327 3.633 3.960 0.000 0.000 0.237 121 G HA3 -0.327 3.633 3.960 0.000 0.000 0.237 121 G C 1.059 175.968 174.900 0.014 0.000 1.027 121 G CA 0.315 45.423 45.100 0.013 0.000 0.619 121 G HN 0.088 nan 8.290 nan 0.000 0.513 122 K N 0.160 120.572 120.400 0.021 0.000 2.588 122 K HA 0.030 4.350 4.320 0.000 0.000 0.196 122 K C 1.125 177.745 176.600 0.034 0.000 1.044 122 K CA 0.599 56.903 56.287 0.028 0.000 0.934 122 K CB -0.415 32.105 32.500 0.034 0.000 0.773 122 K HN 0.572 nan 8.250 nan 0.000 0.489 123 L N 0.788 122.027 121.223 0.027 0.000 2.350 123 L HA 0.358 4.698 4.340 0.000 0.000 0.275 123 L C -0.708 176.166 176.870 0.007 0.000 1.099 123 L CA -0.519 54.336 54.840 0.025 0.000 0.808 123 L CB 0.749 42.824 42.059 0.027 0.000 1.149 123 L HN 0.006 nan 8.230 nan 0.000 0.442 124 L N 5.483 126.714 121.223 0.013 0.000 2.596 124 L HA 0.444 4.784 4.340 0.000 0.000 0.265 124 L C -1.757 175.108 176.870 -0.010 0.000 0.962 124 L CA -0.301 54.538 54.840 -0.003 0.000 0.891 124 L CB 1.336 43.413 42.059 0.030 0.000 1.248 124 L HN 0.383 nan 8.230 nan 0.000 0.410 125 L N 5.084 126.258 121.223 -0.082 0.000 2.399 125 L HA 0.757 5.097 4.340 0.000 0.000 0.266 125 L C 0.371 177.184 176.870 -0.094 0.000 1.114 125 L CA -0.328 54.452 54.840 -0.100 0.000 0.804 125 L CB 1.494 43.422 42.059 -0.218 0.000 1.146 125 L HN 0.614 nan 8.230 nan 0.000 0.451 126 V N -0.203 119.637 119.914 -0.123 0.000 3.165 126 V HA 0.775 4.895 4.120 0.000 0.000 0.309 126 V C -0.266 175.655 176.094 -0.287 0.000 1.267 126 V CA -0.453 61.715 62.300 -0.220 0.000 1.067 126 V CB 2.707 34.353 31.823 -0.295 0.000 1.082 126 V HN 0.735 nan 8.190 nan 0.000 0.451 127 E N 0.925 120.924 120.200 -0.335 0.000 3.575 127 E HA 0.413 4.763 4.350 0.000 0.000 0.263 127 E C 1.054 177.523 176.600 -0.217 0.000 1.230 127 E CA 0.750 56.992 56.400 -0.264 0.000 1.875 127 E CB -0.097 29.441 29.700 -0.271 0.000 1.961 127 E HN 1.336 nan 8.360 nan 0.000 0.904 128 A N 1.898 124.641 122.820 -0.128 0.000 3.051 128 A HA 0.157 4.477 4.320 0.000 0.000 0.275 128 A C -0.547 177.138 177.584 0.167 0.000 1.900 128 A CA -0.130 51.923 52.037 0.026 0.000 1.496 128 A CB -1.674 17.364 19.000 0.063 0.000 1.013 128 A HN 0.162 nan 8.150 nan 0.000 0.611 129 F N 1.872 121.819 119.950 -0.005 0.000 2.662 129 F HA 0.257 4.784 4.527 0.000 0.000 0.365 129 F C 1.674 177.327 175.800 -0.245 0.000 1.222 129 F CA -0.354 57.429 58.000 -0.361 0.000 1.315 129 F CB -1.001 37.754 39.000 -0.409 0.000 1.711 129 F HN 0.639 nan 8.300 nan 0.000 0.651 130 A N 2.278 125.230 122.820 0.220 0.000 1.891 130 A HA -0.227 4.093 4.320 0.000 0.000 0.221 130 A C 2.080 179.737 177.584 0.121 0.000 1.394 130 A CA 1.611 53.794 52.037 0.244 0.000 0.730 130 A CB -1.455 17.811 19.000 0.445 0.000 0.845 130 A HN 0.615 nan 8.150 nan 0.000 0.471 131 G N -0.451 108.431 108.800 0.136 0.000 2.515 131 G HA2 0.332 4.292 3.960 0.000 0.000 0.290 131 G HA3 0.332 4.292 3.960 0.000 0.000 0.290 131 G C 0.548 175.436 174.900 -0.020 0.000 0.795 131 G CA 0.466 45.608 45.100 0.070 0.000 1.866 131 G HN 0.692 nan 8.290 nan 0.000 0.476 132 V N 4.042 123.952 119.914 -0.006 0.000 2.153 132 V HA -0.026 4.094 4.120 0.000 0.000 0.136 132 V C 1.328 177.394 176.094 -0.047 0.000 0.789 132 V CA 0.373 62.652 62.300 -0.034 0.000 1.316 132 V CB -0.551 31.268 31.823 -0.007 0.000 0.784 132 V HN 0.754 nan 8.190 nan 0.000 0.426 133 N N 0.739 119.419 118.700 -0.034 0.000 1.464 133 N HA -0.107 4.633 4.740 0.000 0.000 0.385 133 N C 0.225 175.707 175.510 -0.047 0.000 1.201 133 N CA 1.092 54.120 53.050 -0.036 0.000 0.758 133 N CB -0.196 38.280 38.487 -0.018 0.000 0.965 133 N HN 0.890 nan 8.380 nan 0.000 0.543 134 G N 1.468 110.228 108.800 -0.067 0.000 2.608 134 G HA2 0.018 3.978 3.960 0.000 0.000 0.283 134 G HA3 0.018 3.978 3.960 0.000 0.000 0.283 134 G C 0.223 175.091 174.900 -0.052 0.000 0.648 134 G CA 0.126 45.177 45.100 -0.081 0.000 2.117 134 G HN 0.426 nan 8.290 nan 0.000 0.545 135 K N 1.785 122.171 120.400 -0.024 0.000 2.575 135 K HA 0.364 4.684 4.320 0.000 0.000 0.236 135 K C 1.314 177.932 176.600 0.030 0.000 0.976 135 K CA -0.344 55.943 56.287 -0.001 0.000 0.985 135 K CB 0.627 33.133 32.500 0.009 0.000 1.198 135 K HN 0.118 nan 8.250 nan 0.000 0.464 136 T N 2.676 117.241 114.554 0.018 0.000 2.515 136 T HA -0.331 4.019 4.350 0.000 0.000 0.246 136 T C 1.273 176.046 174.700 0.122 0.000 1.268 136 T CA 2.470 64.603 62.100 0.054 0.000 1.136 136 T CB -0.121 68.760 68.868 0.022 0.000 0.847 136 T HN 0.729 nan 8.240 nan 0.000 0.442 137 K N 0.550 121.006 120.400 0.093 0.000 2.228 137 K HA -0.168 4.152 4.320 0.000 0.000 0.205 137 K C 2.363 179.035 176.600 0.120 0.000 1.045 137 K CA 1.888 58.238 56.287 0.104 0.000 0.931 137 K CB -0.180 32.363 32.500 0.072 0.000 0.727 137 K HN 0.659 nan 8.250 nan 0.000 0.458 138 E N 0.068 120.336 120.200 0.115 0.000 2.015 138 E HA -0.175 4.175 4.350 0.000 0.000 0.191 138 E C 1.838 178.538 176.600 0.167 0.000 0.991 138 E CA 1.034 57.504 56.400 0.118 0.000 0.802 138 E CB -0.241 29.508 29.700 0.081 0.000 0.759 138 E HN 0.219 nan 8.360 nan 0.000 0.447 139 F N 1.674 121.657 119.950 0.054 0.000 2.091 139 F HA -0.250 4.277 4.527 0.000 0.000 0.299 139 F C 2.129 178.085 175.800 0.260 0.000 1.103 139 F CA 1.076 59.129 58.000 0.088 0.000 1.228 139 F CB -0.216 38.755 39.000 -0.048 0.000 0.984 139 F HN -0.016 nan 8.300 nan 0.000 0.477 140 L N 0.193 121.580 121.223 0.273 0.000 2.187 140 L HA -0.134 4.206 4.340 0.000 0.000 0.213 140 L C 2.378 179.328 176.870 0.133 0.000 1.100 140 L CA 1.849 56.840 54.840 0.252 0.000 0.765 140 L CB -1.208 41.009 42.059 0.264 0.000 0.904 140 L HN 0.269 nan 8.230 nan 0.000 0.437 141 A N -1.787 121.101 122.820 0.113 0.000 1.850 141 A HA -0.222 4.098 4.320 0.000 0.000 0.212 141 A C 2.104 179.726 177.584 0.063 0.000 1.208 141 A CA 0.997 53.082 52.037 0.080 0.000 0.609 141 A CB -1.405 17.648 19.000 0.089 0.000 0.860 141 A HN 0.628 nan 8.150 nan 0.000 0.448 142 W N 1.142 122.376 121.300 -0.110 0.000 2.350 142 W HA -0.172 4.488 4.660 0.000 0.000 0.289 142 W C 2.169 178.570 176.519 -0.198 0.000 1.215 142 W CA 2.140 59.410 57.345 -0.124 0.000 1.236 142 W CB 0.057 29.461 29.460 -0.092 0.000 1.130 142 W HN 0.396 nan 8.180 nan 0.000 0.541 143 A N 0.822 123.632 122.820 -0.016 0.000 1.835 143 A HA -0.253 4.067 4.320 0.000 0.000 0.215 143 A C 2.067 179.530 177.584 -0.202 0.000 1.199 143 A CA 2.087 54.042 52.037 -0.137 0.000 0.615 143 A CB -1.274 17.716 19.000 -0.016 0.000 0.838 143 A HN 0.358 nan 8.150 nan 0.000 0.444 144 K N -0.348 119.987 120.400 -0.108 0.000 2.059 144 K HA -0.215 4.105 4.320 0.000 0.000 0.212 144 K C 1.207 177.690 176.600 -0.194 0.000 1.050 144 K CA 1.761 57.975 56.287 -0.123 0.000 0.927 144 K CB -0.209 32.249 32.500 -0.070 0.000 0.714 144 K HN 0.377 nan 8.250 nan 0.000 0.447 145 E N -0.642 119.410 120.200 -0.247 0.000 2.527 145 E HA -0.118 4.232 4.350 0.000 0.000 0.204 145 E C 0.297 176.645 176.600 -0.421 0.000 1.132 145 E CA 0.696 56.917 56.400 -0.299 0.000 0.905 145 E CB 0.343 29.862 29.700 -0.303 0.000 0.875 145 E HN 0.434 nan 8.360 nan 0.000 0.548 146 A N -1.419 121.142 122.820 -0.431 0.000 2.596 146 A HA 0.486 4.806 4.320 0.000 0.000 0.276 146 A C 1.305 178.740 177.584 -0.249 0.000 0.962 146 A CA 0.412 52.191 52.037 -0.430 0.000 1.010 146 A CB 0.355 18.901 19.000 -0.757 0.000 1.220 146 A HN 0.172 nan 8.150 nan 0.000 0.549 147 G N -0.155 108.529 108.800 -0.193 0.000 2.253 147 G HA2 -0.234 3.725 3.960 0.000 0.000 0.251 147 G HA3 -0.234 3.725 3.960 0.000 0.000 0.251 147 G C 0.300 175.129 174.900 -0.119 0.000 0.998 147 G CA 0.297 45.317 45.100 -0.134 0.000 0.621 147 G HN 0.686 nan 8.290 nan 0.000 0.524 148 L N 2.653 123.818 121.223 -0.096 0.000 2.448 148 L HA 0.274 4.614 4.340 0.000 0.000 0.278 148 L C 1.173 177.926 176.870 -0.196 0.000 1.201 148 L CA 0.354 55.176 54.840 -0.030 0.000 1.036 148 L CB 0.219 42.419 42.059 0.235 0.000 1.325 148 L HN 0.424 nan 8.230 nan 0.000 0.441 149 D N 0.943 121.130 120.400 -0.354 0.000 2.369 149 D HA 0.036 4.676 4.640 0.000 0.000 0.211 149 D C 1.157 176.964 176.300 -0.821 0.000 1.077 149 D CA 0.577 54.320 54.000 -0.428 0.000 0.842 149 D CB 0.897 41.540 40.800 -0.262 0.000 0.947 149 D HN 0.556 nan 8.370 nan 0.000 0.509 150 G N 0.652 108.671 108.800 -1.303 0.000 2.130 150 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 150 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 150 G C 0.821 175.342 174.900 -0.632 0.000 0.999 150 G CA 0.545 44.629 45.100 -1.694 0.000 0.686 150 G HN 0.437 nan 8.290 nan 0.000 0.515 151 S N -0.667 114.800 115.700 -0.388 0.000 2.446 151 S HA 0.243 4.713 4.470 0.000 0.000 0.225 151 S C 0.828 175.368 174.600 -0.100 0.000 1.016 151 S CA 1.452 59.537 58.200 -0.191 0.000 0.943 151 S CB 0.063 63.175 63.200 -0.147 0.000 0.786 151 S HN 0.638 nan 8.310 nan 0.000 0.508 152 E N 1.579 121.734 120.200 -0.076 0.000 2.248 152 E HA 0.368 4.718 4.350 0.000 0.000 0.267 152 E C -0.710 175.971 176.600 0.134 0.000 0.877 152 E CA -0.598 55.817 56.400 0.024 0.000 0.759 152 E CB 1.980 31.695 29.700 0.025 0.000 1.182 152 E HN 0.374 nan 8.360 nan 0.000 0.418 153 S N 0.868 116.663 115.700 0.158 0.000 2.568 153 S HA 0.259 4.729 4.470 0.000 0.000 0.282 153 S C 0.116 174.853 174.600 0.229 0.000 1.338 153 S CA -0.630 57.708 58.200 0.231 0.000 1.045 153 S CB 0.563 63.843 63.200 0.132 0.000 0.873 153 S HN 0.260 nan 8.310 nan 0.000 0.516 154 V N 3.060 123.132 119.914 0.263 0.000 2.638 154 V HA 0.441 4.561 4.120 0.000 0.000 0.306 154 V C -0.592 175.564 176.094 0.104 0.000 1.052 154 V CA -0.900 61.529 62.300 0.215 0.000 0.885 154 V CB 1.568 33.607 31.823 0.360 0.000 0.999 154 V HN 0.919 nan 8.190 nan 0.000 0.424 155 L N 5.731 127.002 121.223 0.080 0.000 2.261 155 L HA 0.592 4.932 4.340 0.000 0.000 0.289 155 L C -0.653 176.253 176.870 0.060 0.000 1.059 155 L CA -0.114 54.747 54.840 0.034 0.000 0.816 155 L CB 1.026 43.096 42.059 0.019 0.000 1.191 155 L HN 0.655 nan 8.230 nan 0.000 0.431 156 L N 7.063 128.300 121.223 0.022 0.000 2.259 156 L HA 0.463 4.803 4.340 0.000 0.000 0.288 156 L C -0.901 175.987 176.870 0.029 0.000 1.051 156 L CA -0.012 54.859 54.840 0.052 0.000 0.824 156 L CB 1.083 43.117 42.059 -0.042 0.000 1.206 156 L HN 0.409 nan 8.230 nan 0.000 0.429 157 V N 4.704 124.669 119.914 0.084 0.000 2.318 157 V HA 0.558 4.678 4.120 0.000 0.000 0.271 157 V C 0.290 176.450 176.094 0.110 0.000 1.030 157 V CA -0.224 62.117 62.300 0.069 0.000 0.844 157 V CB 0.808 32.670 31.823 0.066 0.000 1.015 157 V HN 0.855 nan 8.190 nan 0.000 0.460 158 T N 2.711 117.304 114.554 0.066 0.000 2.900 158 T HA 0.567 4.917 4.350 0.000 0.000 0.303 158 T C 1.025 175.748 174.700 0.038 0.000 1.142 158 T CA 0.318 62.476 62.100 0.097 0.000 1.007 158 T CB 1.969 70.895 68.868 0.095 0.000 1.156 158 T HN 0.615 nan 8.240 nan 0.000 0.490 159 G N 1.825 110.661 108.800 0.060 0.000 2.623 159 G HA2 0.053 4.013 3.960 0.000 0.000 0.214 159 G HA3 0.053 4.013 3.960 0.000 0.000 0.214 159 G C 0.619 175.518 174.900 -0.002 0.000 1.138 159 G CA -0.214 44.904 45.100 0.029 0.000 0.794 159 G HN 0.799 nan 8.290 nan 0.000 0.535 160 N N 0.949 119.641 118.700 -0.014 0.000 2.402 160 N HA 0.058 4.798 4.740 0.000 0.000 0.259 160 N C 0.768 176.209 175.510 -0.114 0.000 1.167 160 N CA -0.117 52.898 53.050 -0.059 0.000 0.949 160 N CB 0.313 38.756 38.487 -0.073 0.000 1.212 160 N HN 0.240 nan 8.380 nan 0.000 0.493 161 E N 2.523 122.671 120.200 -0.087 0.000 2.510 161 E HA -0.156 4.194 4.350 0.000 0.000 0.202 161 E C 0.804 177.329 176.600 -0.125 0.000 1.072 161 E CA 0.426 56.766 56.400 -0.099 0.000 0.883 161 E CB 0.241 29.899 29.700 -0.069 0.000 0.818 161 E HN 0.645 nan 8.360 nan 0.000 0.548 162 L N -1.029 120.107 121.223 -0.144 0.000 2.362 162 L HA -0.045 4.295 4.340 0.000 0.000 0.204 162 L C 2.029 178.759 176.870 -0.233 0.000 1.060 162 L CA 0.561 55.307 54.840 -0.155 0.000 0.827 162 L CB 0.109 42.096 42.059 -0.119 0.000 1.027 162 L HN -0.046 nan 8.230 nan 0.000 0.474 163 V N -0.520 119.195 119.914 -0.332 0.000 2.515 163 V HA -0.232 3.888 4.120 0.000 0.000 0.250 163 V C 2.639 178.435 176.094 -0.496 0.000 1.058 163 V CA 1.478 63.462 62.300 -0.527 0.000 1.064 163 V CB -0.638 30.593 31.823 -0.987 0.000 0.675 163 V HN 0.335 nan 8.190 nan 0.000 0.461 164 R N 0.745 121.021 120.500 -0.374 0.000 2.092 164 R HA -0.143 4.197 4.340 0.000 0.000 0.226 164 R C 2.539 178.656 176.300 -0.306 0.000 1.140 164 R CA 1.988 57.896 56.100 -0.320 0.000 0.910 164 R CB -0.703 29.471 30.300 -0.210 0.000 0.822 164 R HN 0.327 nan 8.270 nan 0.000 0.433 165 R N -0.262 120.104 120.500 -0.223 0.000 2.196 165 R HA -0.292 4.048 4.340 0.000 0.000 0.259 165 R C 1.818 177.999 176.300 -0.199 0.000 1.154 165 R CA 2.159 58.151 56.100 -0.180 0.000 0.976 165 R CB -0.481 29.737 30.300 -0.136 0.000 0.888 165 R HN 0.416 nan 8.270 nan 0.000 0.453 166 A N -0.005 122.672 122.820 -0.238 0.000 1.843 166 A HA 0.080 4.400 4.320 0.000 0.000 0.213 166 A C 2.297 179.689 177.584 -0.319 0.000 1.202 166 A CA 1.270 53.181 52.037 -0.210 0.000 0.607 166 A CB -0.726 18.196 19.000 -0.131 0.000 0.847 166 A HN 0.510 nan 8.150 nan 0.000 0.445 167 A N -0.633 121.791 122.820 -0.660 0.000 2.067 167 A HA -0.077 4.243 4.320 0.000 0.000 0.219 167 A C 2.132 179.349 177.584 -0.611 0.000 1.158 167 A CA 1.323 52.759 52.037 -1.001 0.000 0.661 167 A CB -0.561 17.187 19.000 -2.087 0.000 0.801 167 A HN 0.518 nan 8.150 nan 0.000 0.452 168 R N 0.393 120.624 120.500 -0.449 0.000 2.168 168 R HA -0.249 4.091 4.340 0.000 0.000 0.242 168 R C 1.751 177.895 176.300 -0.259 0.000 1.123 168 R CA 2.199 58.112 56.100 -0.311 0.000 0.928 168 R CB -0.614 29.549 30.300 -0.229 0.000 0.873 168 R HN 0.692 nan 8.270 nan 0.000 0.434 169 N N 0.308 118.880 118.700 -0.212 0.000 2.626 169 N HA -0.096 4.644 4.740 0.000 0.000 0.193 169 N C -0.553 174.852 175.510 -0.176 0.000 1.213 169 N CA -0.262 52.693 53.050 -0.158 0.000 0.914 169 N CB 0.064 38.488 38.487 -0.105 0.000 0.994 169 N HN -0.014 nan 8.380 nan 0.000 0.447 170 L N 1.107 122.158 121.223 -0.287 0.000 2.331 170 L HA 0.244 4.584 4.340 0.000 0.000 0.278 170 L C -1.442 175.212 176.870 -0.360 0.000 1.106 170 L CA -1.753 52.860 54.840 -0.378 0.000 0.824 170 L CB 1.294 42.940 42.059 -0.689 0.000 1.142 170 L HN -0.061 nan 8.230 nan 0.000 0.443 171 P HA -0.164 nan 4.420 nan 0.000 0.213 171 P C 0.853 178.126 177.300 -0.046 0.000 1.170 171 P CA 1.314 64.377 63.100 -0.060 0.000 0.898 171 P CB -0.160 31.588 31.700 0.080 0.000 0.787 172 W N -0.696 120.619 121.300 0.024 0.000 3.223 172 W HA 0.270 4.930 4.660 0.000 0.000 0.249 172 W C -0.972 175.569 176.519 0.036 0.000 1.331 172 W CA 0.032 57.396 57.345 0.032 0.000 1.522 172 W CB -1.154 28.335 29.460 0.048 0.000 1.098 172 W HN -0.247 nan 8.180 nan 0.000 0.729 173 V N 1.432 121.145 119.914 -0.335 0.000 2.841 173 V HA 0.410 4.530 4.120 0.000 0.000 0.310 173 V C -0.468 175.491 176.094 -0.225 0.000 1.090 173 V CA -0.973 61.124 62.300 -0.338 0.000 0.930 173 V CB 2.185 33.607 31.823 -0.668 0.000 1.014 173 V HN -0.205 nan 8.190 nan 0.000 0.425 174 V N 2.319 122.143 119.914 -0.151 0.000 2.380 174 V HA 0.364 4.484 4.120 0.000 0.000 0.286 174 V C 0.248 176.267 176.094 -0.125 0.000 1.015 174 V CA -0.332 61.896 62.300 -0.121 0.000 0.834 174 V CB 1.465 33.245 31.823 -0.073 0.000 1.009 174 V HN 0.929 nan 8.190 nan 0.000 0.428 175 T N 4.822 119.279 114.554 -0.162 0.000 2.899 175 T HA 0.663 5.013 4.350 0.000 0.000 0.295 175 T C -0.769 173.873 174.700 -0.097 0.000 1.033 175 T CA 0.159 62.164 62.100 -0.159 0.000 1.084 175 T CB 0.675 69.418 68.868 -0.208 0.000 0.979 175 T HN 0.531 nan 8.240 nan 0.000 0.532 176 L N 2.963 124.141 121.223 -0.075 0.000 2.705 176 L HA 0.648 4.988 4.340 0.000 0.000 0.260 176 L C -0.536 176.320 176.870 -0.024 0.000 0.921 176 L CA -0.380 54.436 54.840 -0.041 0.000 0.948 176 L CB 1.016 43.063 42.059 -0.020 0.000 1.427 176 L HN 0.751 nan 8.230 nan 0.000 0.432 177 A N 6.736 129.545 122.820 -0.019 0.000 2.425 177 A HA 0.562 4.882 4.320 0.000 0.000 0.242 177 A C -1.725 175.872 177.584 0.020 0.000 1.077 177 A CA -0.294 51.740 52.037 -0.004 0.000 0.781 177 A CB -0.341 18.654 19.000 -0.009 0.000 1.020 177 A HN 0.737 nan 8.150 nan 0.000 0.494 178 P HA -0.210 nan 4.420 nan 0.000 0.214 178 P C 0.258 177.594 177.300 0.060 0.000 1.169 178 P CA 1.658 64.795 63.100 0.060 0.000 0.908 178 P CB -0.121 31.621 31.700 0.070 0.000 0.791 179 E N -0.052 120.174 120.200 0.044 0.000 2.379 179 E HA 0.303 4.653 4.350 0.000 0.000 0.209 179 E C 1.261 177.883 176.600 0.036 0.000 1.284 179 E CA 0.481 56.905 56.400 0.039 0.000 1.333 179 E CB -1.300 28.416 29.700 0.025 0.000 1.307 179 E HN 0.394 nan 8.360 nan 0.000 0.441 180 G N 0.085 108.910 108.800 0.041 0.000 4.213 180 G HA2 0.085 4.045 3.960 0.000 0.000 0.274 180 G HA3 0.085 4.045 3.960 0.000 0.000 0.274 180 G C -0.419 174.510 174.900 0.048 0.000 1.033 180 G CA -0.537 44.583 45.100 0.035 0.000 0.822 180 G HN 0.219 nan 8.290 nan 0.000 0.432 181 L N 2.958 124.221 121.223 0.066 0.000 2.477 181 L HA 0.433 4.773 4.340 0.000 0.000 0.272 181 L C -0.094 176.833 176.870 0.094 0.000 1.157 181 L CA -0.449 54.437 54.840 0.077 0.000 0.889 181 L CB -0.091 42.031 42.059 0.105 0.000 1.158 181 L HN 0.482 nan 8.230 nan 0.000 0.473 182 N N 1.837 120.590 118.700 0.088 0.000 2.357 182 N HA 0.440 5.180 4.740 0.000 0.000 0.284 182 N C 0.467 176.048 175.510 0.118 0.000 1.236 182 N CA -0.437 52.681 53.050 0.115 0.000 0.774 182 N CB 1.222 39.776 38.487 0.111 0.000 1.534 182 N HN 0.209 nan 8.380 nan 0.000 0.478 183 V N -2.000 118.001 119.914 0.145 0.000 2.453 183 V HA -0.125 3.995 4.120 0.000 0.000 0.247 183 V C 1.876 178.062 176.094 0.153 0.000 1.048 183 V CA 1.228 63.611 62.300 0.138 0.000 1.049 183 V CB -1.345 30.565 31.823 0.145 0.000 0.672 183 V HN 0.751 nan 8.190 nan 0.000 0.457 184 Y N 2.385 122.709 120.300 0.040 0.000 2.165 184 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 184 Y C 2.222 178.135 175.900 0.022 0.000 1.155 184 Y CA 2.195 60.308 58.100 0.022 0.000 1.164 184 Y CB -0.455 37.999 38.460 -0.009 0.000 0.978 184 Y HN 0.341 nan 8.280 nan 0.000 0.513 185 D N -0.353 120.041 120.400 -0.011 0.000 2.162 185 D HA -0.119 4.521 4.640 0.000 0.000 0.203 185 D C 2.330 178.589 176.300 -0.068 0.000 0.967 185 D CA 0.959 54.896 54.000 -0.104 0.000 0.840 185 D CB -0.042 40.747 40.800 -0.018 0.000 0.972 185 D HN 0.299 nan 8.370 nan 0.000 0.482 186 I N 1.185 121.751 120.570 -0.008 0.000 2.194 186 I HA -0.204 3.966 4.170 0.000 0.000 0.246 186 I C 2.431 178.544 176.117 -0.007 0.000 1.093 186 I CA 0.921 62.223 61.300 0.003 0.000 1.355 186 I CB -0.975 37.041 38.000 0.028 0.000 1.046 186 I HN -0.086 nan 8.210 nan 0.000 0.413 187 V N 0.146 120.049 119.914 -0.017 0.000 2.535 187 V HA -0.091 4.029 4.120 0.000 0.000 0.246 187 V C 2.596 178.643 176.094 -0.078 0.000 1.045 187 V CA 0.972 63.262 62.300 -0.017 0.000 1.058 187 V CB -0.697 31.140 31.823 0.024 0.000 0.689 187 V HN 0.313 nan 8.190 nan 0.000 0.461 188 R N 0.941 121.322 120.500 -0.199 0.000 2.170 188 R HA -0.125 4.215 4.340 0.000 0.000 0.242 188 R C 0.859 177.084 176.300 -0.124 0.000 1.145 188 R CA 1.571 57.508 56.100 -0.272 0.000 0.984 188 R CB -0.110 29.888 30.300 -0.504 0.000 0.869 188 R HN 0.685 nan 8.270 nan 0.000 0.455 189 T N -3.168 111.343 114.554 -0.071 0.000 2.856 189 T HA 0.240 4.590 4.350 0.000 0.000 0.283 189 T C 0.419 175.130 174.700 0.018 0.000 1.008 189 T CA -0.921 61.172 62.100 -0.011 0.000 0.997 189 T CB 2.005 70.876 68.868 0.006 0.000 0.992 189 T HN 0.105 nan 8.240 nan 0.000 0.454 190 E N 0.831 121.055 120.200 0.040 0.000 2.268 190 E HA -0.016 4.334 4.350 0.000 0.000 0.195 190 E C 0.779 177.412 176.600 0.056 0.000 0.995 190 E CA 0.598 57.026 56.400 0.046 0.000 0.836 190 E CB 0.246 29.975 29.700 0.048 0.000 0.763 190 E HN 0.455 nan 8.360 nan 0.000 0.491 191 R N 0.561 121.107 120.500 0.076 0.000 2.564 191 R HA 0.374 4.714 4.340 0.000 0.000 0.284 191 R C -1.719 174.638 176.300 0.093 0.000 1.031 191 R CA -0.458 55.693 56.100 0.085 0.000 0.904 191 R CB 1.423 31.788 30.300 0.109 0.000 1.199 191 R HN -0.012 nan 8.270 nan 0.000 0.443 192 L N 4.958 126.227 121.223 0.077 0.000 2.296 192 L HA 0.621 4.961 4.340 0.000 0.000 0.286 192 L C -1.277 175.652 176.870 0.099 0.000 1.023 192 L CA -0.820 54.065 54.840 0.075 0.000 0.812 192 L CB 1.674 43.758 42.059 0.041 0.000 1.223 192 L HN 0.395 nan 8.230 nan 0.000 0.421 193 V N 6.383 126.378 119.914 0.135 0.000 2.525 193 V HA 0.509 4.629 4.120 0.000 0.000 0.299 193 V C -0.247 175.960 176.094 0.188 0.000 1.034 193 V CA -0.475 61.933 62.300 0.179 0.000 0.863 193 V CB 1.777 33.769 31.823 0.283 0.000 0.999 193 V HN 0.843 nan 8.190 nan 0.000 0.423 194 M N 1.677 121.372 119.600 0.159 0.000 2.484 194 M HA 0.656 5.136 4.480 0.000 0.000 0.289 194 M C -0.963 175.429 176.300 0.153 0.000 1.206 194 M CA -0.667 54.740 55.300 0.177 0.000 0.892 194 M CB 2.146 34.843 32.600 0.163 0.000 1.712 194 M HN 0.491 nan 8.290 nan 0.000 0.462 195 D N 1.620 122.137 120.400 0.195 0.000 2.478 195 D HA 0.069 4.709 4.640 0.000 0.000 0.234 195 D C 0.562 176.956 176.300 0.156 0.000 1.154 195 D CA 0.314 54.410 54.000 0.160 0.000 0.874 195 D CB 1.134 42.066 40.800 0.219 0.000 1.198 195 D HN 0.812 nan 8.370 nan 0.000 0.455 196 L N 2.153 123.439 121.223 0.104 0.000 2.109 196 L HA -0.158 4.182 4.340 0.000 0.000 0.207 196 L C 2.156 179.151 176.870 0.208 0.000 1.086 196 L CA 1.054 55.991 54.840 0.162 0.000 0.760 196 L CB -0.291 41.818 42.059 0.083 0.000 0.910 196 L HN 0.591 nan 8.230 nan 0.000 0.437 197 D N 0.261 120.751 120.400 0.149 0.000 2.309 197 D HA -0.181 4.459 4.640 0.000 0.000 0.212 197 D C 1.736 178.125 176.300 0.149 0.000 0.968 197 D CA 1.314 55.394 54.000 0.133 0.000 0.882 197 D CB 0.309 41.169 40.800 0.099 0.000 0.918 197 D HN 0.317 nan 8.370 nan 0.000 0.503 198 A N 0.329 123.258 122.820 0.181 0.000 1.871 198 A HA 0.014 4.334 4.320 0.000 0.000 0.211 198 A C 1.980 179.710 177.584 0.243 0.000 1.207 198 A CA 0.602 52.748 52.037 0.181 0.000 0.620 198 A CB -1.538 17.564 19.000 0.170 0.000 0.860 198 A HN 0.347 nan 8.150 nan 0.000 0.450 199 W N 1.363 122.742 121.300 0.131 0.000 2.560 199 W HA -0.124 4.536 4.660 0.000 0.000 0.252 199 W C 1.835 178.490 176.519 0.226 0.000 1.242 199 W CA 1.745 59.207 57.345 0.194 0.000 1.242 199 W CB 0.196 29.737 29.460 0.136 0.000 1.136 199 W HN 0.536 nan 8.180 nan 0.000 0.625 200 E N -0.265 120.085 120.200 0.250 0.000 2.021 200 E HA -0.184 4.166 4.350 0.000 0.000 0.191 200 E C 2.186 178.798 176.600 0.021 0.000 0.971 200 E CA 2.037 58.516 56.400 0.132 0.000 0.825 200 E CB -1.143 28.640 29.700 0.138 0.000 0.788 200 E HN -0.029 nan 8.360 nan 0.000 0.460 201 V N 0.785 120.731 119.914 0.053 0.000 2.527 201 V HA -0.234 3.886 4.120 0.000 0.000 0.255 201 V C 2.108 178.195 176.094 -0.013 0.000 1.081 201 V CA 2.399 64.711 62.300 0.019 0.000 1.092 201 V CB -0.729 31.123 31.823 0.048 0.000 0.673 201 V HN 0.477 nan 8.190 nan 0.000 0.470 202 F N 0.971 120.828 119.950 -0.155 0.000 2.146 202 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 202 F C 2.338 177.949 175.800 -0.316 0.000 1.096 202 F CA 2.169 60.026 58.000 -0.240 0.000 1.275 202 F CB -0.452 38.337 39.000 -0.352 0.000 1.008 202 F HN 0.220 nan 8.300 nan 0.000 0.480 203 Q N 0.922 120.345 119.800 -0.628 0.000 1.967 203 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 203 Q C 1.997 177.734 176.000 -0.437 0.000 0.985 203 Q CA 1.757 57.162 55.803 -0.664 0.000 0.839 203 Q CB -1.240 27.236 28.738 -0.436 0.000 0.906 203 Q HN 0.497 nan 8.270 nan 0.000 0.423 204 N N 0.994 119.539 118.700 -0.259 0.000 2.334 204 N HA -0.204 4.536 4.740 0.000 0.000 0.187 204 N C 1.726 177.127 175.510 -0.182 0.000 1.016 204 N CA 1.000 53.949 53.050 -0.170 0.000 0.879 204 N CB -0.241 38.188 38.487 -0.096 0.000 0.965 204 N HN 0.202 nan 8.380 nan 0.000 0.438 205 R N 1.410 121.764 120.500 -0.242 0.000 2.193 205 R HA 0.092 4.432 4.340 0.000 0.000 0.213 205 R C 1.694 177.849 176.300 -0.243 0.000 1.055 205 R CA 0.621 56.600 56.100 -0.202 0.000 0.995 205 R CB 0.104 30.306 30.300 -0.164 0.000 0.893 205 R HN 0.364 nan 8.270 nan 0.000 0.459 206 I N -3.743 116.607 120.570 -0.366 0.000 3.833 206 I HA 0.486 4.656 4.170 0.000 0.000 0.328 206 I C 0.219 176.189 176.117 -0.245 0.000 1.554 206 I CA -0.570 60.543 61.300 -0.311 0.000 1.116 206 I CB 1.102 38.847 38.000 -0.425 0.000 1.182 206 I HN -0.013 nan 8.210 nan 0.000 0.459 207 G N 1.331 110.004 108.800 -0.212 0.000 3.343 207 G HA2 0.621 4.581 3.960 0.000 0.000 0.279 207 G HA3 0.621 4.581 3.960 0.000 0.000 0.279 207 G C 0.034 174.873 174.900 -0.102 0.000 0.919 207 G CA 0.229 45.237 45.100 -0.152 0.000 1.812 207 G HN 0.663 nan 8.290 nan 0.000 0.584 208 G N 0.000 108.746 108.800 -0.090 0.000 5.446 208 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925