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 3oi3_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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 K N 2.538 122.957 120.400 0.031 0.000 2.408 2 K HA -0.148 4.172 4.320 0.000 0.000 0.253 2 K C -0.217 176.409 176.600 0.044 0.000 1.083 2 K CA 1.477 57.783 56.287 0.033 0.000 1.172 2 K CB -0.069 32.448 32.500 0.029 0.000 0.760 2 K HN 0.824 nan 8.250 nan 0.000 0.492 3 E N 1.452 121.679 120.200 0.045 0.000 3.640 3 E HA 0.107 4.457 4.350 0.000 0.000 0.157 3 E C -1.152 175.480 176.600 0.053 0.000 0.974 3 E CA -0.653 55.786 56.400 0.064 0.000 1.465 3 E CB 0.521 30.266 29.700 0.074 0.000 1.098 3 E HN 0.275 nan 8.360 nan 0.000 0.414 4 V N 1.672 121.605 119.914 0.031 0.000 2.277 4 V HA 0.508 4.628 4.120 0.000 0.000 0.269 4 V C 0.855 176.942 176.094 -0.010 0.000 1.036 4 V CA -0.003 62.301 62.300 0.006 0.000 0.821 4 V CB 0.493 32.318 31.823 0.004 0.000 1.052 4 V HN 0.539 nan 8.190 nan 0.000 0.462 5 A N 5.417 128.210 122.820 -0.046 0.000 2.933 5 A HA 0.712 5.032 4.320 0.000 0.000 0.186 5 A C 0.127 177.664 177.584 -0.078 0.000 2.018 5 A CA -0.042 51.947 52.037 -0.079 0.000 0.978 5 A CB 0.323 19.209 19.000 -0.190 0.000 1.847 5 A HN 0.723 nan 8.150 nan 0.000 0.825 6 V N -1.502 118.349 119.914 -0.104 0.000 2.737 6 V HA 0.311 4.431 4.120 0.000 0.000 0.298 6 V C -0.897 175.199 176.094 0.004 0.000 1.163 6 V CA -0.670 61.605 62.300 -0.041 0.000 0.925 6 V CB 1.194 33.001 31.823 -0.026 0.000 1.037 6 V HN 0.763 nan 8.190 nan 0.000 0.433 7 Y N 3.303 123.531 120.300 -0.119 0.000 2.370 7 Y HA 0.740 5.290 4.550 -0.000 0.000 0.377 7 Y C 0.116 175.967 175.900 -0.081 0.000 1.371 7 Y CA -0.950 57.087 58.100 -0.106 0.000 1.756 7 Y CB 1.075 39.481 38.460 -0.090 0.000 1.693 7 Y HN 0.699 nan 8.280 nan 0.000 0.595 8 Q N 0.944 120.543 119.800 -0.334 0.000 2.313 8 Q HA 0.340 4.680 4.340 0.000 0.000 0.260 8 Q C -1.474 174.142 176.000 -0.639 0.000 0.972 8 Q CA -0.314 55.255 55.803 -0.391 0.000 0.886 8 Q CB 0.778 29.440 28.738 -0.127 0.000 1.373 8 Q HN 0.614 nan 8.270 nan 0.000 0.416 9 I N 7.116 127.423 120.570 -0.438 0.000 3.085 9 I HA -0.113 4.057 4.170 0.000 0.000 0.302 9 I C -1.268 174.715 176.117 -0.224 0.000 1.234 9 I CA -0.314 60.788 61.300 -0.329 0.000 1.396 9 I CB 0.203 38.085 38.000 -0.197 0.000 1.385 9 I HN 0.636 nan 8.210 nan 0.000 0.533 10 P HA -0.053 nan 4.420 nan 0.000 0.212 10 P C 0.978 178.256 177.300 -0.037 0.000 1.179 10 P CA 1.200 64.259 63.100 -0.069 0.000 0.898 10 P CB 0.531 32.226 31.700 -0.009 0.000 0.775 11 V N -1.171 118.721 119.914 -0.037 0.000 5.598 11 V HA 0.158 4.278 4.120 0.000 0.000 0.109 11 V C 2.259 178.334 176.094 -0.032 0.000 0.868 11 V CA -0.389 61.899 62.300 -0.020 0.000 1.370 11 V CB -0.940 30.882 31.823 -0.002 0.000 2.450 11 V HN -0.174 nan 8.190 nan 0.000 0.366 12 L N 1.833 123.044 121.223 -0.022 0.000 2.551 12 L HA 0.085 4.425 4.340 0.000 0.000 0.228 12 L C 0.969 177.819 176.870 -0.033 0.000 1.153 12 L CA 0.607 55.432 54.840 -0.024 0.000 0.851 12 L CB -0.086 41.966 42.059 -0.013 0.000 0.959 12 L HN 0.599 nan 8.230 nan 0.000 0.451 13 S N -1.035 114.640 115.700 -0.042 0.000 2.499 13 S HA 0.418 4.888 4.470 0.000 0.000 0.279 13 S C -2.212 172.328 174.600 -0.099 0.000 1.219 13 S CA -1.512 56.657 58.200 -0.051 0.000 1.062 13 S CB 1.382 64.566 63.200 -0.028 0.000 0.978 13 S HN -0.154 nan 8.310 nan 0.000 0.489 14 P HA 0.089 nan 4.420 nan 0.000 0.295 14 P C -0.533 176.652 177.300 -0.192 0.000 1.300 14 P CA -0.271 62.762 63.100 -0.112 0.000 0.801 14 P CB 0.160 31.819 31.700 -0.069 0.000 1.420 15 S N -0.655 114.945 115.700 -0.167 0.000 2.461 15 S HA 0.532 5.002 4.470 0.000 0.000 0.322 15 S C 0.567 175.113 174.600 -0.090 0.000 1.063 15 S CA -0.683 57.386 58.200 -0.219 0.000 1.120 15 S CB 0.565 63.669 63.200 -0.159 0.000 0.968 15 S HN 0.584 nan 8.310 nan 0.000 0.467 16 G N 2.014 110.814 108.800 -0.000 0.000 2.466 16 G HA2 0.412 4.372 3.960 0.000 0.000 0.279 16 G HA3 0.412 4.372 3.960 0.000 0.000 0.279 16 G C -0.290 174.711 174.900 0.168 0.000 1.410 16 G CA -0.673 44.590 45.100 0.272 0.000 1.065 16 G HN 0.653 nan 8.290 nan 0.000 0.547 17 R N -0.752 119.812 120.500 0.107 0.000 3.130 17 R HA 0.190 4.530 4.340 0.000 0.000 0.261 17 R C -0.262 176.011 176.300 -0.045 0.000 1.683 17 R CA -0.585 55.526 56.100 0.019 0.000 1.095 17 R CB 1.455 31.759 30.300 0.006 0.000 1.421 17 R HN 0.595 nan 8.270 nan 0.000 0.454 18 R N 1.885 122.308 120.500 -0.129 0.000 2.577 18 R HA 0.203 4.543 4.340 0.000 0.000 0.269 18 R C -0.340 175.870 176.300 -0.151 0.000 1.084 18 R CA -0.102 55.886 56.100 -0.186 0.000 1.163 18 R CB 0.887 30.980 30.300 -0.346 0.000 1.100 18 R HN 0.613 nan 8.270 nan 0.000 0.547 19 E N 1.969 122.125 120.200 -0.073 0.000 2.410 19 E HA 0.509 4.859 4.350 0.000 0.000 0.269 19 E C -1.304 175.375 176.600 0.131 0.000 0.937 19 E CA -1.048 55.361 56.400 0.015 0.000 0.793 19 E CB 1.844 31.560 29.700 0.026 0.000 1.314 19 E HN 0.379 nan 8.360 nan 0.000 0.447 20 L N 1.222 122.551 121.223 0.177 0.000 2.511 20 L HA 0.415 4.755 4.340 0.000 0.000 0.247 20 L C -0.258 176.705 176.870 0.156 0.000 1.180 20 L CA 0.635 55.604 54.840 0.214 0.000 0.919 20 L CB 0.660 42.952 42.059 0.388 0.000 1.095 20 L HN 1.050 nan 8.230 nan 0.000 0.534 21 A N 1.451 124.332 122.820 0.102 0.000 5.695 21 A HA -0.214 4.106 4.320 0.000 0.000 0.297 21 A C 1.435 179.067 177.584 0.080 0.000 1.947 21 A CA 1.391 53.472 52.037 0.074 0.000 0.717 21 A CB -1.473 17.558 19.000 0.052 0.000 1.252 21 A HN 1.657 nan 8.150 nan 0.000 0.378 22 A N -0.826 122.032 122.820 0.064 0.000 2.239 22 A HA 0.229 4.549 4.320 0.000 0.000 0.209 22 A C 1.165 178.801 177.584 0.087 0.000 1.171 22 A CA 1.565 53.643 52.037 0.068 0.000 0.768 22 A CB -0.708 18.322 19.000 0.049 0.000 0.790 22 A HN 0.662 nan 8.150 nan 0.000 0.478 23 D N -0.723 119.736 120.400 0.098 0.000 2.354 23 D HA 0.089 4.729 4.640 0.000 0.000 0.209 23 D C 0.885 177.326 176.300 0.236 0.000 1.015 23 D CA 0.118 54.195 54.000 0.130 0.000 0.867 23 D CB 0.392 41.222 40.800 0.051 0.000 0.933 23 D HN 0.286 nan 8.370 nan 0.000 0.520 24 L N 0.307 121.647 121.223 0.194 0.000 2.849 24 L HA 0.314 4.654 4.340 0.000 0.000 0.230 24 L C -2.078 174.871 176.870 0.132 0.000 1.589 24 L CA -1.794 53.158 54.840 0.186 0.000 1.664 24 L CB -0.417 41.736 42.059 0.157 0.000 2.392 24 L HN -0.360 nan 8.230 nan 0.000 0.586 25 P HA -0.028 nan 4.420 nan 0.000 0.251 25 P C -0.655 176.690 177.300 0.074 0.000 1.154 25 P CA 0.606 63.754 63.100 0.080 0.000 0.805 25 P CB 0.069 31.806 31.700 0.062 0.000 0.759 26 A N 4.492 127.357 122.820 0.076 0.000 3.792 26 A HA 0.482 4.802 4.320 0.000 0.000 0.176 26 A C -0.310 177.308 177.584 0.057 0.000 1.354 26 A CA -0.197 51.880 52.037 0.067 0.000 1.480 26 A CB 0.619 19.664 19.000 0.075 0.000 1.585 26 A HN 0.391 nan 8.150 nan 0.000 0.640 27 E N 0.648 120.881 120.200 0.055 0.000 2.207 27 E HA 0.408 4.758 4.350 0.000 0.000 0.250 27 E C -1.602 175.035 176.600 0.060 0.000 0.890 27 E CA -0.539 55.892 56.400 0.051 0.000 0.749 27 E CB 1.121 30.847 29.700 0.042 0.000 1.193 27 E HN 0.436 nan 8.360 nan 0.000 0.423 28 I N 1.083 121.691 120.570 0.064 0.000 2.347 28 I HA 0.123 4.293 4.170 0.000 0.000 0.294 28 I C 0.300 176.463 176.117 0.078 0.000 1.090 28 I CA -0.755 60.590 61.300 0.075 0.000 1.314 28 I CB -0.231 37.813 38.000 0.074 0.000 1.423 28 I HN 0.234 nan 8.210 nan 0.000 0.503 29 N N 8.795 127.550 118.700 0.091 0.000 2.399 29 N HA 0.193 4.933 4.740 0.000 0.000 0.259 29 N C -1.769 173.822 175.510 0.135 0.000 1.160 29 N CA -1.802 51.313 53.050 0.107 0.000 0.946 29 N CB 0.956 39.514 38.487 0.119 0.000 1.156 29 N HN 0.270 nan 8.380 nan 0.000 0.489 30 P HA -0.193 nan 4.420 nan 0.000 0.208 30 P C 0.928 178.342 177.300 0.189 0.000 1.180 30 P CA 1.503 64.680 63.100 0.129 0.000 0.935 30 P CB -0.153 31.604 31.700 0.095 0.000 0.785 31 H N -0.637 118.489 119.070 0.093 0.000 2.394 31 H HA -0.227 4.329 4.556 0.000 0.000 0.289 31 H C 1.985 177.483 175.328 0.282 0.000 1.082 31 H CA 2.488 58.627 56.048 0.151 0.000 1.140 31 H CB -1.191 28.622 29.762 0.086 0.000 1.390 31 H HN -0.078 nan 8.280 nan 0.000 0.579 32 L N -0.797 120.654 121.223 0.380 0.000 2.085 32 L HA -0.287 4.053 4.340 0.000 0.000 0.218 32 L C 2.279 179.262 176.870 0.188 0.000 1.080 32 L CA 1.592 56.600 54.840 0.280 0.000 0.776 32 L CB -0.453 41.731 42.059 0.207 0.000 0.891 32 L HN 0.368 nan 8.230 nan 0.000 0.437 33 L N -0.590 120.743 121.223 0.185 0.000 1.951 33 L HA -0.297 4.043 4.340 0.000 0.000 0.222 33 L C 2.162 179.138 176.870 0.177 0.000 1.078 33 L CA 2.718 57.658 54.840 0.167 0.000 0.778 33 L CB -1.383 40.778 42.059 0.170 0.000 0.893 33 L HN 0.613 nan 8.230 nan 0.000 0.436 34 W N 0.820 122.118 121.300 -0.002 0.000 2.283 34 W HA -0.381 4.279 4.660 0.000 0.000 0.335 34 W C 2.719 179.215 176.519 -0.037 0.000 1.313 34 W CA 2.689 60.011 57.345 -0.038 0.000 1.263 34 W CB -0.655 28.719 29.460 -0.143 0.000 1.141 34 W HN 0.388 nan 8.180 nan 0.000 0.468 35 E N -0.602 119.595 120.200 -0.005 0.000 2.169 35 E HA -0.304 4.046 4.350 0.000 0.000 0.202 35 E C 1.902 178.408 176.600 -0.155 0.000 1.016 35 E CA 2.549 58.798 56.400 -0.252 0.000 0.817 35 E CB -0.347 29.410 29.700 0.095 0.000 0.736 35 E HN 0.277 nan 8.360 nan 0.000 0.462 36 V N -0.306 119.601 119.914 -0.012 0.000 2.239 36 V HA -0.233 3.887 4.120 0.000 0.000 0.242 36 V C 2.345 178.525 176.094 0.144 0.000 1.038 36 V CA 1.522 63.903 62.300 0.135 0.000 1.002 36 V CB -0.446 31.470 31.823 0.156 0.000 0.641 36 V HN 0.232 nan 8.190 nan 0.000 0.449 37 V N 0.504 120.433 119.914 0.025 0.000 2.317 37 V HA -0.378 3.742 4.120 0.000 0.000 0.251 37 V C 2.488 178.446 176.094 -0.226 0.000 1.065 37 V CA 2.637 64.899 62.300 -0.063 0.000 1.049 37 V CB -1.122 30.708 31.823 0.012 0.000 0.651 37 V HN 0.502 nan 8.190 nan 0.000 0.450 38 R N -0.870 119.396 120.500 -0.390 0.000 2.097 38 R HA -0.273 4.067 4.340 0.000 0.000 0.236 38 R C 2.188 178.396 176.300 -0.154 0.000 1.135 38 R CA 2.635 58.485 56.100 -0.416 0.000 0.934 38 R CB -0.559 29.258 30.300 -0.805 0.000 0.846 38 R HN 0.661 nan 8.270 nan 0.000 0.431 39 W N 1.995 123.153 121.300 -0.237 0.000 2.298 39 W HA -0.295 4.365 4.660 0.000 0.000 0.328 39 W C 2.133 178.440 176.519 -0.352 0.000 1.259 39 W CA 2.118 59.267 57.345 -0.327 0.000 1.251 39 W CB -0.678 28.633 29.460 -0.249 0.000 1.161 39 W HN 0.225 nan 8.180 nan 0.000 0.466 40 Q N -0.035 119.494 119.800 -0.452 0.000 1.978 40 Q HA -0.308 4.032 4.340 0.000 0.000 0.211 40 Q C 2.292 177.936 176.000 -0.593 0.000 1.013 40 Q CA 2.721 58.116 55.803 -0.681 0.000 0.869 40 Q CB -1.302 27.224 28.738 -0.354 0.000 0.953 40 Q HN 0.436 nan 8.270 nan 0.000 0.415 41 L N 0.152 121.080 121.223 -0.493 0.000 2.042 41 L HA -0.214 4.126 4.340 0.000 0.000 0.210 41 L C 2.603 179.271 176.870 -0.336 0.000 1.076 41 L CA 1.109 55.687 54.840 -0.438 0.000 0.749 41 L CB -1.191 40.622 42.059 -0.411 0.000 0.893 41 L HN 0.255 nan 8.230 nan 0.000 0.432 42 A N 2.074 124.722 122.820 -0.286 0.000 1.849 42 A HA -0.309 4.011 4.320 0.000 0.000 0.216 42 A C 2.299 179.722 177.584 -0.268 0.000 1.225 42 A CA 2.651 54.582 52.037 -0.176 0.000 0.653 42 A CB -0.876 18.077 19.000 -0.077 0.000 0.844 42 A HN 0.549 nan 8.150 nan 0.000 0.453 43 K N 0.339 120.441 120.400 -0.496 0.000 2.097 43 K HA -0.326 3.994 4.320 0.000 0.000 0.214 43 K C 1.953 178.355 176.600 -0.329 0.000 1.052 43 K CA 2.279 58.282 56.287 -0.474 0.000 0.932 43 K CB -0.623 31.390 32.500 -0.812 0.000 0.716 43 K HN 0.653 nan 8.250 nan 0.000 0.455 44 R N 1.653 121.937 120.500 -0.360 0.000 2.235 44 R HA -0.010 4.330 4.340 0.000 0.000 0.213 44 R C 1.056 177.226 176.300 -0.218 0.000 1.059 44 R CA 0.109 56.046 56.100 -0.271 0.000 0.997 44 R CB -0.294 29.838 30.300 -0.279 0.000 0.884 44 R HN 0.173 nan 8.270 nan 0.000 0.462 45 R N 2.210 122.567 120.500 -0.238 0.000 2.734 45 R HA -0.024 4.316 4.340 0.000 0.000 0.266 45 R C -0.398 175.776 176.300 -0.209 0.000 1.044 45 R CA 0.103 56.045 56.100 -0.263 0.000 1.128 45 R CB 0.491 30.556 30.300 -0.392 0.000 1.010 45 R HN 0.377 nan 8.270 nan 0.000 0.461 46 R N 2.648 123.024 120.500 -0.206 0.000 2.629 46 R HA 0.236 4.576 4.340 0.000 0.000 0.277 46 R C -0.367 175.870 176.300 -0.106 0.000 1.637 46 R CA -0.405 55.623 56.100 -0.119 0.000 1.663 46 R CB 0.866 31.112 30.300 -0.089 0.000 1.228 46 R HN 0.707 nan 8.270 nan 0.000 0.632 47 G N 1.587 110.331 108.800 -0.092 0.000 2.118 47 G HA2 -0.039 3.921 3.960 0.000 0.000 0.268 47 G HA3 -0.039 3.921 3.960 0.000 0.000 0.268 47 G C 0.664 175.580 174.900 0.027 0.000 1.006 47 G CA 0.534 45.640 45.100 0.010 0.000 1.066 47 G HN 0.686 nan 8.290 nan 0.000 0.388 48 T N -0.939 113.613 114.554 -0.003 0.000 3.087 48 T HA 0.538 4.888 4.350 0.000 0.000 0.283 48 T C 1.032 175.736 174.700 0.007 0.000 0.956 48 T CA 0.364 62.464 62.100 0.000 0.000 0.894 48 T CB 0.494 69.351 68.868 -0.019 0.000 1.160 48 T HN 0.913 nan 8.240 nan 0.000 0.532 49 A N 1.489 124.318 122.820 0.015 0.000 2.492 49 A HA 0.662 4.982 4.320 0.000 0.000 0.254 49 A C 0.425 178.029 177.584 0.034 0.000 1.091 49 A CA -0.187 51.863 52.037 0.023 0.000 0.768 49 A CB 0.172 19.191 19.000 0.032 0.000 1.028 49 A HN 0.421 nan 8.150 nan 0.000 0.498 50 S N 0.609 116.323 115.700 0.023 0.000 2.661 50 S HA 0.916 5.386 4.470 0.000 0.000 0.285 50 S C -0.270 174.340 174.600 0.017 0.000 1.138 50 S CA 0.207 58.420 58.200 0.022 0.000 0.855 50 S CB 1.675 64.883 63.200 0.012 0.000 1.136 50 S HN 1.651 nan 8.310 nan 0.000 0.484 51 T N -0.066 114.496 114.554 0.014 0.000 2.739 51 T HA 0.571 4.921 4.350 0.000 0.000 0.303 51 T C -1.898 172.799 174.700 -0.004 0.000 1.389 51 T CA -1.030 61.075 62.100 0.008 0.000 1.001 51 T CB 1.222 70.101 68.868 0.019 0.000 1.436 51 T HN 0.546 nan 8.240 nan 0.000 0.500 52 K N 1.549 121.941 120.400 -0.013 0.000 2.394 52 K HA 0.515 4.835 4.320 0.000 0.000 0.260 52 K C 0.136 176.717 176.600 -0.031 0.000 0.967 52 K CA -0.705 55.566 56.287 -0.027 0.000 0.855 52 K CB 1.798 34.272 32.500 -0.044 0.000 1.101 52 K HN 0.829 nan 8.250 nan 0.000 0.433 53 T N 1.199 115.730 114.554 -0.038 0.000 2.939 53 T HA -0.049 4.301 4.350 0.000 0.000 0.319 53 T C 1.353 176.026 174.700 -0.044 0.000 1.082 53 T CA 0.028 62.096 62.100 -0.054 0.000 1.133 53 T CB 0.499 69.334 68.868 -0.054 0.000 1.019 53 T HN 0.746 nan 8.240 nan 0.000 0.548 54 R N 2.499 122.975 120.500 -0.041 0.000 2.417 54 R HA -0.007 4.333 4.340 0.000 0.000 0.220 54 R C 1.863 178.147 176.300 -0.027 0.000 1.128 54 R CA 1.320 57.409 56.100 -0.018 0.000 1.048 54 R CB -0.725 29.570 30.300 -0.008 0.000 0.835 54 R HN 0.682 nan 8.270 nan 0.000 0.483 55 G N 0.776 109.553 108.800 -0.038 0.000 2.545 55 G HA2 -0.125 3.835 3.960 0.000 0.000 0.212 55 G HA3 -0.125 3.835 3.960 0.000 0.000 0.212 55 G C 1.050 175.921 174.900 -0.047 0.000 1.144 55 G CA -0.206 44.872 45.100 -0.038 0.000 0.813 55 G HN 0.215 nan 8.290 nan 0.000 0.531 56 E N -0.133 120.036 120.200 -0.051 0.000 2.478 56 E HA 0.115 4.465 4.350 0.000 0.000 0.198 56 E C 0.906 177.450 176.600 -0.093 0.000 1.046 56 E CA -0.203 56.161 56.400 -0.060 0.000 0.870 56 E CB 0.162 29.833 29.700 -0.049 0.000 0.818 56 E HN 0.176 nan 8.360 nan 0.000 0.527 57 V N 0.183 120.031 119.914 -0.111 0.000 2.834 57 V HA 0.208 4.328 4.120 0.000 0.000 0.301 57 V C 1.172 177.101 176.094 -0.274 0.000 1.066 57 V CA 0.381 62.558 62.300 -0.205 0.000 1.052 57 V CB 1.607 33.321 31.823 -0.181 0.000 1.021 57 V HN 0.190 nan 8.190 nan 0.000 0.480 58 A N 2.763 125.301 122.820 -0.470 0.000 2.238 58 A HA 0.146 4.466 4.320 0.000 0.000 0.208 58 A C 0.679 178.059 177.584 -0.340 0.000 1.177 58 A CA 0.314 52.124 52.037 -0.379 0.000 0.804 58 A CB -0.415 18.368 19.000 -0.362 0.000 0.823 58 A HN 0.754 nan 8.150 nan 0.000 0.482 59 Y N -0.501 119.754 120.300 -0.074 0.000 2.230 59 Y HA 0.362 4.912 4.550 -0.000 0.000 0.354 59 Y C 1.346 177.193 175.900 -0.089 0.000 1.343 59 Y CA 0.007 58.050 58.100 -0.095 0.000 1.693 59 Y CB 0.283 38.659 38.460 -0.140 0.000 1.553 59 Y HN 0.092 nan 8.280 nan 0.000 0.599 60 S N -0.663 115.091 115.700 0.089 0.000 2.672 60 S HA 0.357 4.827 4.470 0.000 0.000 0.276 60 S C 1.148 175.736 174.600 -0.019 0.000 1.207 60 S CA -0.236 57.969 58.200 0.009 0.000 1.002 60 S CB 0.880 64.074 63.200 -0.009 0.000 0.998 60 S HN 0.854 nan 8.310 nan 0.000 0.542 61 G N 1.311 110.094 108.800 -0.027 0.000 2.744 61 G HA2 0.010 3.970 3.960 0.000 0.000 0.211 61 G HA3 0.010 3.970 3.960 0.000 0.000 0.211 61 G C 0.683 175.552 174.900 -0.053 0.000 1.143 61 G CA -0.200 44.877 45.100 -0.037 0.000 0.788 61 G HN 0.721 nan 8.290 nan 0.000 0.534 62 R N 1.006 121.470 120.500 -0.059 0.000 2.566 62 R HA 0.006 4.346 4.340 0.000 0.000 0.273 62 R C 0.068 176.310 176.300 -0.097 0.000 0.981 62 R CA 0.094 56.155 56.100 -0.065 0.000 1.091 62 R CB 0.259 30.521 30.300 -0.064 0.000 0.924 62 R HN 0.069 nan 8.270 nan 0.000 0.411 63 K N 6.316 126.673 120.400 -0.073 0.000 2.338 63 K HA 0.021 4.341 4.320 0.000 0.000 0.290 63 K C 1.717 178.241 176.600 -0.128 0.000 1.069 63 K CA -0.188 56.046 56.287 -0.089 0.000 0.941 63 K CB 0.379 32.860 32.500 -0.031 0.000 1.023 63 K HN 0.670 nan 8.250 nan 0.000 0.477 64 I N 2.142 122.540 120.570 -0.287 0.000 2.264 64 I HA -0.089 4.081 4.170 0.000 0.000 0.248 64 I C -0.213 175.774 176.117 -0.217 0.000 1.111 64 I CA 0.794 61.847 61.300 -0.412 0.000 1.382 64 I CB -0.035 37.464 38.000 -0.835 0.000 1.060 64 I HN 0.359 nan 8.210 nan 0.000 0.418 65 W N 0.558 121.899 121.300 0.068 0.000 2.998 65 W HA 0.408 5.068 4.660 -0.000 0.000 0.335 65 W C -1.946 174.599 176.519 0.043 0.000 1.110 65 W CA -2.551 54.830 57.345 0.060 0.000 1.230 65 W CB -0.014 29.496 29.460 0.083 0.000 1.405 65 W HN -0.259 nan 8.180 nan 0.000 0.493 66 P HA -0.343 nan 4.420 nan 0.000 0.228 66 P C 0.852 178.222 177.300 0.116 0.000 1.153 66 P CA 3.574 66.768 63.100 0.157 0.000 0.897 66 P CB 0.230 32.015 31.700 0.142 0.000 0.782 67 Q N -4.266 115.626 119.800 0.153 0.000 2.504 67 Q HA -0.244 4.096 4.340 0.000 0.000 0.269 67 Q C 0.639 176.615 176.000 -0.040 0.000 0.970 67 Q CA 1.922 57.772 55.803 0.078 0.000 1.064 67 Q CB -1.969 26.797 28.738 0.047 0.000 1.355 67 Q HN 0.315 nan 8.270 nan 0.000 0.557 68 K N -1.671 118.664 120.400 -0.109 0.000 2.503 68 K HA 0.229 4.549 4.320 0.000 0.000 0.153 68 K C -0.292 175.907 176.600 -0.668 0.000 1.954 68 K CA 0.761 56.801 56.287 -0.410 0.000 1.268 68 K CB 0.391 32.583 32.500 -0.514 0.000 2.075 68 K HN 0.461 nan 8.250 nan 0.000 0.552 69 H N -0.439 118.648 119.070 0.028 0.000 2.637 69 H HA 0.277 4.833 4.556 0.000 0.000 0.245 69 H C -0.027 175.290 175.328 -0.018 0.000 1.190 69 H CA 0.207 56.257 56.048 0.004 0.000 0.934 69 H CB 1.242 31.006 29.762 0.005 0.000 1.950 69 H HN 0.033 nan 8.280 nan 0.000 0.614 70 T N -1.494 113.072 114.554 0.021 0.000 3.009 70 T HA 0.127 4.477 4.350 0.000 0.000 0.258 70 T C 2.157 176.794 174.700 -0.105 0.000 1.063 70 T CA 0.931 62.991 62.100 -0.067 0.000 1.139 70 T CB 0.138 68.910 68.868 -0.160 0.000 0.890 70 T HN 0.654 nan 8.240 nan 0.000 0.471 71 G N 1.388 110.144 108.800 -0.073 0.000 2.241 71 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 71 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 71 G C 0.360 175.189 174.900 -0.118 0.000 0.998 71 G CA -0.319 44.734 45.100 -0.078 0.000 0.621 71 G HN 0.378 nan 8.290 nan 0.000 0.519 72 R N 1.035 121.414 120.500 -0.201 0.000 2.528 72 R HA 0.703 5.043 4.340 0.000 0.000 0.271 72 R C 1.068 177.347 176.300 -0.036 0.000 1.056 72 R CA 0.227 56.165 56.100 -0.270 0.000 1.117 72 R CB 0.744 30.518 30.300 -0.877 0.000 1.085 72 R HN 0.684 nan 8.270 nan 0.000 0.530 73 A N 2.827 125.703 122.820 0.094 0.000 2.567 73 A HA -0.010 4.310 4.320 0.000 0.000 0.236 73 A C 0.473 178.155 177.584 0.164 0.000 1.088 73 A CA 0.130 52.228 52.037 0.102 0.000 0.776 73 A CB 0.144 19.204 19.000 0.100 0.000 1.033 73 A HN 0.697 nan 8.150 nan 0.000 0.513 74 R N 1.655 122.094 120.500 -0.103 0.000 2.410 74 R HA 0.475 4.815 4.340 0.000 0.000 0.288 74 R C -1.126 174.996 176.300 -0.297 0.000 1.051 74 R CA -0.007 56.068 56.100 -0.041 0.000 1.021 74 R CB 0.551 30.826 30.300 -0.043 0.000 1.032 74 R HN 0.789 nan 8.270 nan 0.000 0.481 75 H N 0.417 119.529 119.070 0.070 0.000 2.895 75 H HA 0.349 4.905 4.556 -0.000 0.000 0.373 75 H C 0.150 175.433 175.328 -0.075 0.000 1.174 75 H CA -0.163 55.854 56.048 -0.053 0.000 1.144 75 H CB 2.251 31.857 29.762 -0.261 0.000 1.793 75 H HN 0.822 nan 8.280 nan 0.000 0.551 76 G N 0.538 109.423 108.800 0.143 0.000 3.287 76 G HA2 0.033 3.993 3.960 0.000 0.000 0.172 76 G HA3 0.033 3.993 3.960 0.000 0.000 0.172 76 G C -0.016 174.834 174.900 -0.082 0.000 1.922 76 G CA -0.177 44.939 45.100 0.027 0.000 0.952 76 G HN 0.708 nan 8.290 nan 0.000 0.520 77 D N 0.063 120.399 120.400 -0.108 0.000 2.387 77 D HA 0.150 4.790 4.640 0.000 0.000 0.255 77 D C 1.466 177.511 176.300 -0.426 0.000 1.081 77 D CA -0.624 53.247 54.000 -0.216 0.000 0.994 77 D CB 1.679 42.407 40.800 -0.120 0.000 1.127 77 D HN 0.337 nan 8.370 nan 0.000 0.513 78 I N -2.645 117.542 120.570 -0.639 0.000 3.564 78 I HA 0.152 4.322 4.170 0.000 0.000 0.294 78 I C 1.307 177.035 176.117 -0.648 0.000 1.289 78 I CA 0.224 60.793 61.300 -1.218 0.000 1.325 78 I CB -1.014 36.275 38.000 -1.186 0.000 1.039 78 I HN 0.450 nan 8.210 nan 0.000 0.474 79 G N 1.194 109.884 108.800 -0.184 0.000 2.551 79 G HA2 0.233 4.193 3.960 0.000 0.000 0.216 79 G HA3 0.233 4.193 3.960 0.000 0.000 0.216 79 G C 0.924 175.870 174.900 0.078 0.000 1.137 79 G CA 0.384 45.536 45.100 0.088 0.000 0.798 79 G HN 0.590 nan 8.290 nan 0.000 0.536 80 A N 1.750 124.619 122.820 0.082 0.000 2.566 80 A HA 0.381 4.701 4.320 0.000 0.000 0.245 80 A C -0.498 177.219 177.584 0.222 0.000 1.056 80 A CA -0.560 51.573 52.037 0.160 0.000 0.757 80 A CB 0.438 19.579 19.000 0.235 0.000 0.979 80 A HN 0.189 nan 8.150 nan 0.000 0.508 81 P HA -0.114 nan 4.420 nan 0.000 0.242 81 P C 0.643 177.992 177.300 0.081 0.000 1.198 81 P CA 0.745 63.901 63.100 0.094 0.000 0.756 81 P CB -0.401 31.317 31.700 0.030 0.000 0.911 82 I N -6.107 114.507 120.570 0.075 0.000 3.605 82 I HA 0.131 4.301 4.170 0.000 0.000 0.301 82 I C 0.943 176.965 176.117 -0.158 0.000 1.267 82 I CA 0.531 61.798 61.300 -0.054 0.000 1.236 82 I CB -1.114 36.820 38.000 -0.111 0.000 1.010 82 I HN -0.236 nan 8.210 nan 0.000 0.491 83 F N 0.361 120.294 119.950 -0.029 0.000 2.764 83 F HA 0.267 4.794 4.527 0.000 0.000 0.310 83 F C 1.288 177.053 175.800 -0.059 0.000 1.124 83 F CA -0.399 57.555 58.000 -0.077 0.000 1.252 83 F CB 0.523 39.446 39.000 -0.128 0.000 1.010 83 F HN -0.070 nan 8.300 nan 0.000 0.518 84 V N -0.267 119.720 119.914 0.123 0.000 0.676 84 V HA -0.495 3.625 4.120 0.000 0.000 0.092 84 V C 2.422 178.583 176.094 0.111 0.000 1.006 84 V CA 1.666 64.022 62.300 0.093 0.000 3.145 84 V CB -2.005 29.862 31.823 0.074 0.000 0.316 84 V HN 0.411 nan 8.190 nan 0.000 0.284 85 G N 2.055 110.911 108.800 0.092 0.000 2.805 85 G HA2 -0.186 3.774 3.960 0.000 0.000 0.227 85 G HA3 -0.186 3.774 3.960 0.000 0.000 0.227 85 G C 0.948 175.990 174.900 0.237 0.000 1.143 85 G CA 2.285 47.444 45.100 0.098 0.000 0.759 85 G HN 1.789 nan 8.290 nan 0.000 0.634 86 G N -0.281 108.636 108.800 0.194 0.000 2.593 86 G HA2 0.444 4.404 3.960 0.000 0.000 0.279 86 G HA3 0.444 4.404 3.960 0.000 0.000 0.279 86 G C 0.616 175.607 174.900 0.152 0.000 1.329 86 G CA 0.172 45.406 45.100 0.223 0.000 1.036 86 G HN 0.784 nan 8.290 nan 0.000 0.555 87 G N -2.104 106.758 108.800 0.103 0.000 2.448 87 G HA2 0.444 4.404 3.960 0.000 0.000 0.285 87 G HA3 0.444 4.404 3.960 0.000 0.000 0.285 87 G C -0.257 174.656 174.900 0.022 0.000 1.176 87 G CA -0.402 44.723 45.100 0.040 0.000 0.852 87 G HN 0.591 nan 8.290 nan 0.000 0.530 88 V N 1.259 121.175 119.914 0.003 0.000 2.924 88 V HA 0.105 4.225 4.120 0.000 0.000 0.305 88 V C 1.212 177.281 176.094 -0.041 0.000 1.073 88 V CA -0.127 62.173 62.300 -0.001 0.000 1.098 88 V CB 1.511 33.337 31.823 0.006 0.000 1.000 88 V HN 0.537 nan 8.190 nan 0.000 0.484 89 V N 4.496 124.382 119.914 -0.046 0.000 2.458 89 V HA 0.071 4.191 4.120 0.000 0.000 0.180 89 V C 0.871 176.845 176.094 -0.199 0.000 1.083 89 V CA 0.623 62.830 62.300 -0.154 0.000 1.279 89 V CB -0.299 31.457 31.823 -0.112 0.000 0.803 89 V HN 0.770 nan 8.190 nan 0.000 0.469 90 F N 1.653 121.616 119.950 0.022 0.000 2.843 90 F HA 0.412 4.939 4.527 0.000 0.000 0.290 90 F C 1.274 177.087 175.800 0.021 0.000 1.221 90 F CA -0.361 57.650 58.000 0.019 0.000 1.413 90 F CB -0.970 38.041 39.000 0.017 0.000 1.019 90 F HN 0.270 nan 8.300 nan 0.000 0.512 91 G N 1.569 110.436 108.800 0.112 0.000 2.690 91 G HA2 0.175 4.135 3.960 0.000 0.000 0.239 91 G HA3 0.175 4.135 3.960 0.000 0.000 0.239 91 G C -2.260 172.695 174.900 0.091 0.000 1.233 91 G CA -0.917 44.235 45.100 0.088 0.000 0.847 91 G HN 0.034 nan 8.290 nan 0.000 0.588 92 P HA 0.198 nan 4.420 nan 0.000 0.268 92 P C -0.481 176.859 177.300 0.066 0.000 1.205 92 P CA 0.023 63.172 63.100 0.080 0.000 0.771 92 P CB 1.150 32.896 31.700 0.076 0.000 0.858 93 K N 2.667 123.108 120.400 0.068 0.000 2.280 93 K HA 0.533 4.853 4.320 0.000 0.000 0.234 93 K C -2.326 174.313 176.600 0.065 0.000 1.028 93 K CA -2.237 54.082 56.287 0.054 0.000 0.882 93 K CB 0.571 33.100 32.500 0.047 0.000 1.194 93 K HN 0.344 nan 8.250 nan 0.000 0.458 94 P HA 0.265 nan 4.420 nan 0.000 0.280 94 P C -0.783 176.566 177.300 0.081 0.000 1.244 94 P CA -0.224 62.916 63.100 0.067 0.000 0.784 94 P CB 0.803 32.528 31.700 0.042 0.000 0.913 95 R N 0.447 121.030 120.500 0.138 0.000 2.817 95 R HA 0.636 4.976 4.340 0.000 0.000 0.268 95 R C -1.425 174.998 176.300 0.204 0.000 1.027 95 R CA -0.964 55.206 56.100 0.117 0.000 0.928 95 R CB 0.720 31.033 30.300 0.022 0.000 1.228 95 R HN 0.156 nan 8.270 nan 0.000 0.469 96 D N 0.440 120.904 120.400 0.107 0.000 2.392 96 D HA 0.217 4.857 4.640 0.000 0.000 0.228 96 D C -0.451 175.934 176.300 0.141 0.000 1.074 96 D CA -0.534 53.554 54.000 0.147 0.000 0.838 96 D CB 0.635 41.476 40.800 0.069 0.000 1.067 96 D HN 0.607 nan 8.370 nan 0.000 0.511 97 Y N 1.688 121.987 120.300 -0.002 0.000 2.517 97 Y HA 0.003 4.553 4.550 -0.000 0.000 0.281 97 Y C 1.614 177.530 175.900 0.028 0.000 1.125 97 Y CA -0.135 57.980 58.100 0.025 0.000 1.283 97 Y CB 0.210 38.665 38.460 -0.009 0.000 1.042 97 Y HN 0.373 nan 8.280 nan 0.000 0.547 98 S N 1.036 116.791 115.700 0.092 0.000 2.558 98 S HA 0.022 4.492 4.470 0.000 0.000 0.287 98 S C -0.646 174.027 174.600 0.122 0.000 1.321 98 S CA -0.388 57.793 58.200 -0.031 0.000 1.048 98 S CB -0.171 63.007 63.200 -0.037 0.000 0.844 98 S HN 0.344 nan 8.310 nan 0.000 0.512 99 Y N -1.284 119.130 120.300 0.189 0.000 2.665 99 Y HA 0.694 5.244 4.550 -0.000 0.000 0.336 99 Y C -0.262 175.815 175.900 0.296 0.000 1.085 99 Y CA -1.441 56.769 58.100 0.183 0.000 1.096 99 Y CB 0.561 39.104 38.460 0.138 0.000 1.301 99 Y HN 0.470 nan 8.280 nan 0.000 0.493 100 T N 3.848 118.601 114.554 0.332 0.000 3.151 100 T HA 0.247 4.597 4.350 0.000 0.000 0.332 100 T C -0.588 174.117 174.700 0.009 0.000 1.245 100 T CA -0.348 61.853 62.100 0.169 0.000 1.019 100 T CB -0.318 68.607 68.868 0.094 0.000 1.109 100 T HN 0.559 nan 8.240 nan 0.000 0.621 101 L N 5.841 126.838 121.223 -0.376 0.000 2.477 101 L HA 0.311 4.651 4.340 0.000 0.000 0.272 101 L C -2.295 174.284 176.870 -0.486 0.000 1.157 101 L CA -2.204 52.283 54.840 -0.588 0.000 0.889 101 L CB -0.127 41.025 42.059 -1.511 0.000 1.158 101 L HN 0.226 nan 8.230 nan 0.000 0.473 102 P HA -0.087 nan 4.420 nan 0.000 0.252 102 P C 0.257 177.433 177.300 -0.207 0.000 1.147 102 P CA 0.501 63.499 63.100 -0.170 0.000 0.779 102 P CB 0.211 31.851 31.700 -0.100 0.000 0.733 103 K N 3.416 123.714 120.400 -0.169 0.000 2.071 103 K HA -0.273 4.047 4.320 0.000 0.000 0.217 103 K C 1.636 178.175 176.600 -0.102 0.000 1.054 103 K CA 1.920 58.126 56.287 -0.136 0.000 0.937 103 K CB -0.237 32.217 32.500 -0.077 0.000 0.719 103 K HN 0.432 nan 8.250 nan 0.000 0.454 104 K N 0.534 120.889 120.400 -0.075 0.000 2.211 104 K HA -0.136 4.184 4.320 0.000 0.000 0.204 104 K C 2.067 178.641 176.600 -0.045 0.000 1.047 104 K CA 1.299 57.557 56.287 -0.048 0.000 0.935 104 K CB -0.066 32.413 32.500 -0.035 0.000 0.728 104 K HN 0.005 nan 8.250 nan 0.000 0.452 105 V N 1.644 121.515 119.914 -0.071 0.000 2.255 105 V HA -0.237 3.883 4.120 0.000 0.000 0.243 105 V C 2.189 178.248 176.094 -0.059 0.000 1.038 105 V CA 1.508 63.775 62.300 -0.055 0.000 1.008 105 V CB -0.559 31.217 31.823 -0.078 0.000 0.645 105 V HN 0.310 nan 8.190 nan 0.000 0.449 106 R N 0.742 121.157 120.500 -0.142 0.000 2.133 106 R HA -0.258 4.082 4.340 0.000 0.000 0.245 106 R C 2.268 178.569 176.300 0.002 0.000 1.137 106 R CA 1.817 57.859 56.100 -0.097 0.000 0.947 106 R CB -0.862 29.329 30.300 -0.183 0.000 0.865 106 R HN 0.486 nan 8.270 nan 0.000 0.437 107 K N 0.871 121.264 120.400 -0.012 0.000 1.987 107 K HA -0.135 4.185 4.320 0.000 0.000 0.216 107 K C 2.131 178.756 176.600 0.042 0.000 1.051 107 K CA 1.196 57.492 56.287 0.015 0.000 0.942 107 K CB -0.205 32.285 32.500 -0.015 0.000 0.722 107 K HN 0.033 nan 8.250 nan 0.000 0.444 108 K N 0.189 120.605 120.400 0.026 0.000 2.034 108 K HA -0.165 4.155 4.320 0.000 0.000 0.214 108 K C 2.259 178.908 176.600 0.081 0.000 1.051 108 K CA 1.801 58.117 56.287 0.047 0.000 0.931 108 K CB -1.178 31.345 32.500 0.039 0.000 0.715 108 K HN 0.423 nan 8.250 nan 0.000 0.446 109 G N 1.633 110.479 108.800 0.077 0.000 2.459 109 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 109 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 109 G C 1.684 176.657 174.900 0.122 0.000 1.183 109 G CA 0.887 46.047 45.100 0.099 0.000 0.776 109 G HN 0.287 nan 8.290 nan 0.000 0.552 110 L N 0.594 121.899 121.223 0.136 0.000 1.990 110 L HA -0.132 4.208 4.340 0.000 0.000 0.213 110 L C 3.316 180.336 176.870 0.249 0.000 1.072 110 L CA 1.923 56.867 54.840 0.174 0.000 0.755 110 L CB -0.511 41.676 42.059 0.213 0.000 0.889 110 L HN 0.328 nan 8.230 nan 0.000 0.432 111 A N -0.294 122.708 122.820 0.302 0.000 1.869 111 A HA -0.366 3.954 4.320 0.000 0.000 0.218 111 A C 2.261 179.990 177.584 0.241 0.000 1.203 111 A CA 2.561 54.802 52.037 0.339 0.000 0.638 111 A CB -0.811 18.284 19.000 0.157 0.000 0.831 111 A HN 0.564 nan 8.150 nan 0.000 0.450 112 M N -0.662 119.033 119.600 0.158 0.000 2.110 112 M HA -0.243 4.237 4.480 0.000 0.000 0.257 112 M C 2.389 178.759 176.300 0.117 0.000 1.071 112 M CA 2.160 57.536 55.300 0.127 0.000 1.096 112 M CB -0.383 32.283 32.600 0.111 0.000 1.300 112 M HN 0.497 nan 8.290 nan 0.000 0.411 113 A N -0.692 122.191 122.820 0.105 0.000 1.859 113 A HA -0.201 4.119 4.320 0.000 0.000 0.217 113 A C 2.098 179.709 177.584 0.046 0.000 1.198 113 A CA 2.318 54.398 52.037 0.072 0.000 0.629 113 A CB -1.420 17.615 19.000 0.058 0.000 0.830 113 A HN 0.399 nan 8.150 nan 0.000 0.446 114 V N -0.158 119.761 119.914 0.008 0.000 2.220 114 V HA -0.345 3.775 4.120 0.000 0.000 0.250 114 V C 3.072 179.215 176.094 0.081 0.000 1.056 114 V CA 2.485 64.764 62.300 -0.035 0.000 1.016 114 V CB -1.517 30.198 31.823 -0.179 0.000 0.639 114 V HN 0.723 nan 8.190 nan 0.000 0.446 115 A N -0.072 122.837 122.820 0.147 0.000 1.870 115 A HA -0.428 3.892 4.320 0.000 0.000 0.219 115 A C 2.182 179.827 177.584 0.101 0.000 1.224 115 A CA 2.637 54.760 52.037 0.144 0.000 0.650 115 A CB -1.166 17.919 19.000 0.143 0.000 0.836 115 A HN 0.711 nan 8.150 nan 0.000 0.454 116 D N -0.985 119.467 120.400 0.086 0.000 2.177 116 D HA -0.286 4.354 4.640 0.000 0.000 0.189 116 D C 2.078 178.414 176.300 0.061 0.000 1.002 116 D CA 2.185 56.227 54.000 0.070 0.000 0.845 116 D CB -0.252 40.588 40.800 0.066 0.000 0.960 116 D HN 0.193 nan 8.370 nan 0.000 0.447 117 R N 0.777 121.310 120.500 0.055 0.000 2.133 117 R HA -0.174 4.166 4.340 0.000 0.000 0.245 117 R C 2.381 178.713 176.300 0.053 0.000 1.137 117 R CA 2.074 58.202 56.100 0.047 0.000 0.947 117 R CB -1.383 28.939 30.300 0.036 0.000 0.865 117 R HN 0.354 nan 8.270 nan 0.000 0.437 118 A N 0.308 123.169 122.820 0.070 0.000 1.859 118 A HA -0.233 4.087 4.320 0.000 0.000 0.218 118 A C 1.979 179.599 177.584 0.060 0.000 1.209 118 A CA 1.847 53.930 52.037 0.076 0.000 0.639 118 A CB -0.684 18.386 19.000 0.116 0.000 0.835 118 A HN 0.393 nan 8.150 nan 0.000 0.450 119 R N 0.245 120.783 120.500 0.063 0.000 2.500 119 R HA -0.016 4.324 4.340 0.000 0.000 0.212 119 R C -0.007 176.317 176.300 0.041 0.000 1.330 119 R CA 0.909 57.040 56.100 0.051 0.000 1.262 119 R CB -0.358 29.975 30.300 0.055 0.000 0.998 119 R HN 0.720 nan 8.270 nan 0.000 0.484 120 E N -2.322 117.901 120.200 0.037 0.000 2.703 120 E HA 0.112 4.462 4.350 0.000 0.000 0.214 120 E C 0.578 177.192 176.600 0.024 0.000 0.944 120 E CA 0.347 56.765 56.400 0.029 0.000 1.299 120 E CB 1.312 31.031 29.700 0.031 0.000 1.189 120 E HN 0.431 nan 8.360 nan 0.000 0.597 121 G N 2.219 111.034 108.800 0.025 0.000 2.245 121 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 121 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 121 G C 1.097 176.009 174.900 0.021 0.000 0.985 121 G CA 0.873 45.984 45.100 0.017 0.000 0.625 121 G HN 0.048 nan 8.290 nan 0.000 0.536 122 K N -0.409 120.008 120.400 0.028 0.000 2.555 122 K HA 0.233 4.553 4.320 0.000 0.000 0.193 122 K C 1.044 177.670 176.600 0.044 0.000 1.032 122 K CA 0.152 56.461 56.287 0.035 0.000 1.004 122 K CB -0.195 32.327 32.500 0.037 0.000 0.804 122 K HN 0.574 nan 8.250 nan 0.000 0.496 123 L N 1.695 122.942 121.223 0.040 0.000 2.281 123 L HA 0.341 4.681 4.340 0.000 0.000 0.285 123 L C -0.899 175.989 176.870 0.029 0.000 1.074 123 L CA -0.766 54.100 54.840 0.044 0.000 0.817 123 L CB 0.508 42.599 42.059 0.054 0.000 1.168 123 L HN -0.076 nan 8.230 nan 0.000 0.434 124 L N 6.321 127.571 121.223 0.045 0.000 2.410 124 L HA 0.555 4.895 4.340 0.000 0.000 0.270 124 L C -1.447 175.454 176.870 0.051 0.000 0.983 124 L CA -0.465 54.396 54.840 0.035 0.000 0.822 124 L CB 1.856 43.946 42.059 0.051 0.000 1.285 124 L HN 0.535 nan 8.230 nan 0.000 0.409 125 L N 6.389 127.614 121.223 0.002 0.000 2.262 125 L HA 0.532 4.872 4.340 0.000 0.000 0.288 125 L C 0.532 177.443 176.870 0.068 0.000 1.035 125 L CA -0.952 53.898 54.840 0.017 0.000 0.820 125 L CB 1.191 43.177 42.059 -0.123 0.000 1.204 125 L HN 0.580 nan 8.230 nan 0.000 0.424 126 V N 0.405 120.382 119.914 0.104 0.000 3.698 126 V HA 0.479 4.599 4.120 0.000 0.000 0.280 126 V C 0.359 176.446 176.094 -0.012 0.000 0.995 126 V CA 0.330 62.666 62.300 0.060 0.000 1.000 126 V CB 1.561 33.437 31.823 0.087 0.000 1.248 126 V HN 0.899 nan 8.190 nan 0.000 0.429 127 E N -0.590 119.518 120.200 -0.153 0.000 2.628 127 E HA 0.337 4.687 4.350 0.000 0.000 0.275 127 E C 0.748 177.208 176.600 -0.234 0.000 1.118 127 E CA 0.479 56.825 56.400 -0.090 0.000 1.989 127 E CB -0.373 29.403 29.700 0.127 0.000 2.738 127 E HN 1.240 nan 8.360 nan 0.000 1.053 128 A N 0.323 123.036 122.820 -0.180 0.000 2.262 128 A HA 0.601 4.921 4.320 0.000 0.000 0.273 128 A C -0.781 176.634 177.584 -0.283 0.000 1.202 128 A CA 0.382 52.360 52.037 -0.098 0.000 0.811 128 A CB 0.078 19.107 19.000 0.048 0.000 1.159 128 A HN 0.209 nan 8.150 nan 0.000 0.505 129 F N -3.206 116.802 119.950 0.096 0.000 2.688 129 F HA 0.443 4.970 4.527 0.000 0.000 0.332 129 F C 0.546 176.330 175.800 -0.027 0.000 1.131 129 F CA -0.430 57.472 58.000 -0.163 0.000 1.113 129 F CB 1.095 39.925 39.000 -0.283 0.000 1.359 129 F HN 0.620 nan 8.300 nan 0.000 0.551 130 A N 1.959 124.944 122.820 0.276 0.000 2.132 130 A HA 0.397 4.717 4.320 0.000 0.000 0.213 130 A C 1.348 178.972 177.584 0.066 0.000 1.154 130 A CA 0.658 52.811 52.037 0.194 0.000 0.753 130 A CB -0.436 18.723 19.000 0.266 0.000 0.826 130 A HN 0.892 nan 8.150 nan 0.000 0.469 131 G N 0.400 109.153 108.800 -0.078 0.000 2.588 131 G HA2 0.425 4.385 3.960 0.000 0.000 0.297 131 G HA3 0.425 4.385 3.960 0.000 0.000 0.297 131 G C -0.239 174.577 174.900 -0.141 0.000 0.874 131 G CA 0.273 45.275 45.100 -0.163 0.000 1.607 131 G HN 0.331 nan 8.290 nan 0.000 0.486 132 V N 3.100 122.981 119.914 -0.055 0.000 3.229 132 V HA 0.448 4.568 4.120 0.000 0.000 0.310 132 V C 1.160 177.229 176.094 -0.042 0.000 1.206 132 V CA -0.830 61.445 62.300 -0.042 0.000 1.051 132 V CB 1.570 33.391 31.823 -0.003 0.000 1.183 132 V HN 0.800 nan 8.190 nan 0.000 0.466 133 N N 1.354 120.034 118.700 -0.034 0.000 2.629 133 N HA -0.263 4.477 4.740 0.000 0.000 0.246 133 N C 1.089 176.573 175.510 -0.043 0.000 1.176 133 N CA 1.710 54.742 53.050 -0.031 0.000 0.809 133 N CB -0.973 37.505 38.487 -0.015 0.000 1.175 133 N HN 1.659 nan 8.380 nan 0.000 0.577 134 G N -0.339 108.421 108.800 -0.066 0.000 2.166 134 G HA2 -0.375 3.585 3.960 0.000 0.000 0.260 134 G HA3 -0.375 3.585 3.960 0.000 0.000 0.260 134 G C 0.153 175.016 174.900 -0.062 0.000 0.986 134 G CA 0.869 45.919 45.100 -0.085 0.000 0.683 134 G HN 0.467 nan 8.290 nan 0.000 0.527 135 K N 1.058 121.441 120.400 -0.030 0.000 2.402 135 K HA 0.472 4.792 4.320 0.000 0.000 0.285 135 K C 1.803 178.415 176.600 0.020 0.000 1.054 135 K CA 0.839 57.123 56.287 -0.005 0.000 1.001 135 K CB 0.179 32.687 32.500 0.014 0.000 0.946 135 K HN 0.119 nan 8.250 nan 0.000 0.473 136 T N 3.368 117.925 114.554 0.004 0.000 2.635 136 T HA -0.241 4.109 4.350 0.000 0.000 0.267 136 T C 1.565 176.335 174.700 0.116 0.000 1.040 136 T CA 1.788 63.905 62.100 0.027 0.000 1.156 136 T CB -0.176 68.683 68.868 -0.014 0.000 0.863 136 T HN 0.694 nan 8.240 nan 0.000 0.430 137 K N 1.051 121.502 120.400 0.085 0.000 2.077 137 K HA -0.285 4.035 4.320 0.000 0.000 0.213 137 K C 2.020 178.694 176.600 0.123 0.000 1.051 137 K CA 2.099 58.444 56.287 0.097 0.000 0.929 137 K CB -0.215 32.323 32.500 0.063 0.000 0.715 137 K HN 0.484 nan 8.250 nan 0.000 0.451 138 E N -0.196 120.070 120.200 0.110 0.000 2.001 138 E HA -0.195 4.155 4.350 0.000 0.000 0.195 138 E C 1.913 178.618 176.600 0.175 0.000 1.002 138 E CA 1.504 57.974 56.400 0.116 0.000 0.819 138 E CB -0.389 29.357 29.700 0.076 0.000 0.769 138 E HN 0.382 nan 8.360 nan 0.000 0.454 139 F N 1.850 121.817 119.950 0.028 0.000 2.063 139 F HA -0.340 4.187 4.527 0.000 0.000 0.297 139 F C 2.180 178.133 175.800 0.255 0.000 1.099 139 F CA 1.515 59.546 58.000 0.052 0.000 1.220 139 F CB -0.455 38.496 39.000 -0.082 0.000 0.972 139 F HN 0.041 nan 8.300 nan 0.000 0.487 140 L N 1.169 122.635 121.223 0.405 0.000 1.963 140 L HA -0.235 4.105 4.340 0.000 0.000 0.220 140 L C 2.655 179.620 176.870 0.157 0.000 1.076 140 L CA 2.383 57.427 54.840 0.340 0.000 0.772 140 L CB -1.815 40.447 42.059 0.338 0.000 0.892 140 L HN 0.337 nan 8.230 nan 0.000 0.435 141 A N -1.039 121.865 122.820 0.141 0.000 1.893 141 A HA -0.389 3.931 4.320 0.000 0.000 0.222 141 A C 2.203 179.833 177.584 0.077 0.000 1.309 141 A CA 2.845 54.940 52.037 0.097 0.000 0.681 141 A CB -1.925 17.137 19.000 0.104 0.000 0.842 141 A HN 0.805 nan 8.150 nan 0.000 0.468 142 W N 0.364 121.594 121.300 -0.116 0.000 2.318 142 W HA -0.153 4.507 4.660 0.000 0.000 0.313 142 W C 2.497 178.894 176.519 -0.204 0.000 1.221 142 W CA 2.745 60.004 57.345 -0.144 0.000 1.266 142 W CB -0.390 28.986 29.460 -0.141 0.000 1.150 142 W HN 0.448 nan 8.180 nan 0.000 0.496 143 A N 0.975 123.740 122.820 -0.093 0.000 1.892 143 A HA -0.316 4.004 4.320 0.000 0.000 0.218 143 A C 2.092 179.532 177.584 -0.240 0.000 1.188 143 A CA 2.359 54.249 52.037 -0.246 0.000 0.631 143 A CB -1.284 17.770 19.000 0.090 0.000 0.822 143 A HN 0.465 nan 8.150 nan 0.000 0.447 144 K N 0.215 120.549 120.400 -0.110 0.000 1.980 144 K HA -0.202 4.118 4.320 0.000 0.000 0.223 144 K C 0.574 177.066 176.600 -0.181 0.000 1.052 144 K CA 1.907 58.133 56.287 -0.102 0.000 0.974 144 K CB -0.345 32.128 32.500 -0.046 0.000 0.734 144 K HN 0.560 nan 8.250 nan 0.000 0.447 145 E N -0.194 119.884 120.200 -0.203 0.000 2.676 145 E HA 0.053 4.403 4.350 0.000 0.000 0.318 145 E C -0.227 176.142 176.600 -0.385 0.000 1.514 145 E CA 0.032 56.295 56.400 -0.229 0.000 1.667 145 E CB 0.307 29.909 29.700 -0.164 0.000 1.336 145 E HN 0.461 nan 8.360 nan 0.000 0.492 146 A N -0.097 122.474 122.820 -0.416 0.000 2.691 146 A HA 0.369 4.689 4.320 0.000 0.000 0.185 146 A C 1.179 178.563 177.584 -0.333 0.000 1.435 146 A CA 0.108 51.819 52.037 -0.544 0.000 1.075 146 A CB 0.224 18.547 19.000 -1.129 0.000 1.297 146 A HN 0.417 nan 8.150 nan 0.000 0.502 147 G N -0.174 108.486 108.800 -0.232 0.000 2.142 147 G HA2 -0.137 3.823 3.960 0.000 0.000 0.225 147 G HA3 -0.137 3.823 3.960 0.000 0.000 0.225 147 G C -0.129 174.713 174.900 -0.096 0.000 1.015 147 G CA 0.284 45.298 45.100 -0.143 0.000 0.716 147 G HN 0.872 nan 8.290 nan 0.000 0.508 148 L N 1.491 122.662 121.223 -0.087 0.000 2.457 148 L HA 0.353 4.693 4.340 0.000 0.000 0.252 148 L C 0.489 177.319 176.870 -0.066 0.000 1.132 148 L CA -0.432 54.422 54.840 0.024 0.000 0.938 148 L CB 1.106 43.312 42.059 0.244 0.000 1.246 148 L HN 0.265 nan 8.230 nan 0.000 0.476 149 D N 0.279 120.543 120.400 -0.227 0.000 2.340 149 D HA 0.097 4.737 4.640 0.000 0.000 0.217 149 D C 1.307 177.191 176.300 -0.693 0.000 1.081 149 D CA 0.508 54.319 54.000 -0.315 0.000 0.842 149 D CB 0.893 41.569 40.800 -0.206 0.000 0.934 149 D HN 0.566 nan 8.370 nan 0.000 0.511 150 G N 0.250 108.332 108.800 -1.196 0.000 2.225 150 G HA2 -0.384 3.576 3.960 0.000 0.000 0.254 150 G HA3 -0.384 3.576 3.960 0.000 0.000 0.254 150 G C 1.381 175.841 174.900 -0.733 0.000 0.988 150 G CA 0.486 44.477 45.100 -1.847 0.000 0.625 150 G HN 0.326 nan 8.290 nan 0.000 0.527 151 S N 0.552 115.993 115.700 -0.432 0.000 2.402 151 S HA 0.029 4.499 4.470 0.000 0.000 0.233 151 S C 0.916 175.431 174.600 -0.141 0.000 1.030 151 S CA 1.948 60.012 58.200 -0.226 0.000 1.003 151 S CB -0.072 63.033 63.200 -0.157 0.000 0.813 151 S HN 0.860 nan 8.310 nan 0.000 0.477 152 E N 0.410 120.539 120.200 -0.118 0.000 2.312 152 E HA 0.471 4.821 4.350 0.000 0.000 0.267 152 E C -0.662 176.004 176.600 0.110 0.000 0.894 152 E CA -0.664 55.734 56.400 -0.003 0.000 0.773 152 E CB 1.567 31.276 29.700 0.014 0.000 1.241 152 E HN 0.179 nan 8.360 nan 0.000 0.432 153 S N 0.339 116.133 115.700 0.156 0.000 2.580 153 S HA 0.459 4.929 4.470 0.000 0.000 0.274 153 S C -0.053 174.698 174.600 0.251 0.000 1.329 153 S CA -0.698 57.654 58.200 0.252 0.000 1.036 153 S CB 0.745 64.032 63.200 0.144 0.000 0.919 153 S HN 0.268 nan 8.310 nan 0.000 0.515 154 V N 2.705 122.789 119.914 0.284 0.000 2.656 154 V HA 0.424 4.544 4.120 0.000 0.000 0.307 154 V C -0.614 175.533 176.094 0.089 0.000 1.051 154 V CA -0.826 61.603 62.300 0.215 0.000 0.893 154 V CB 1.627 33.659 31.823 0.349 0.000 0.999 154 V HN 0.880 nan 8.190 nan 0.000 0.426 155 L N 5.234 126.503 121.223 0.076 0.000 2.449 155 L HA 0.494 4.834 4.340 0.000 0.000 0.255 155 L C -0.297 176.604 176.870 0.053 0.000 1.167 155 L CA -0.056 54.801 54.840 0.028 0.000 1.090 155 L CB 0.360 42.425 42.059 0.010 0.000 1.385 155 L HN 0.667 nan 8.230 nan 0.000 0.411 156 L N 4.143 125.389 121.223 0.039 0.000 2.477 156 L HA 0.314 4.654 4.340 0.000 0.000 0.272 156 L C -0.670 176.221 176.870 0.035 0.000 1.157 156 L CA 0.534 55.417 54.840 0.072 0.000 0.889 156 L CB 0.563 42.619 42.059 -0.005 0.000 1.158 156 L HN 0.287 nan 8.230 nan 0.000 0.473 157 V N 4.377 124.343 119.914 0.086 0.000 2.447 157 V HA 0.599 4.719 4.120 0.000 0.000 0.292 157 V C -0.044 176.116 176.094 0.110 0.000 1.021 157 V CA -0.411 61.931 62.300 0.070 0.000 0.850 157 V CB 1.063 32.928 31.823 0.069 0.000 1.005 157 V HN 0.863 nan 8.190 nan 0.000 0.426 158 T N 2.481 117.083 114.554 0.081 0.000 2.843 158 T HA 0.596 4.946 4.350 0.000 0.000 0.302 158 T C 1.033 175.771 174.700 0.063 0.000 1.232 158 T CA 0.403 62.569 62.100 0.110 0.000 1.009 158 T CB 2.050 71.023 68.868 0.174 0.000 1.254 158 T HN 0.756 nan 8.240 nan 0.000 0.504 159 G N 1.238 110.083 108.800 0.075 0.000 2.848 159 G HA2 0.059 4.019 3.960 0.000 0.000 0.208 159 G HA3 0.059 4.019 3.960 0.000 0.000 0.208 159 G C 0.502 175.417 174.900 0.025 0.000 1.152 159 G CA -0.140 44.988 45.100 0.046 0.000 0.789 159 G HN 0.729 nan 8.290 nan 0.000 0.531 160 N N 0.476 119.191 118.700 0.025 0.000 2.482 160 N HA 0.154 4.894 4.740 0.000 0.000 0.242 160 N C 1.238 176.707 175.510 -0.069 0.000 1.100 160 N CA -0.212 52.833 53.050 -0.009 0.000 0.946 160 N CB 0.421 38.914 38.487 0.010 0.000 1.227 160 N HN 0.197 nan 8.380 nan 0.000 0.508 161 E N 1.911 122.076 120.200 -0.057 0.000 2.086 161 E HA -0.232 4.118 4.350 0.000 0.000 0.200 161 E C 1.254 177.787 176.600 -0.112 0.000 1.012 161 E CA 1.180 57.534 56.400 -0.077 0.000 0.812 161 E CB 0.072 29.739 29.700 -0.055 0.000 0.743 161 E HN 0.595 nan 8.360 nan 0.000 0.453 162 L N 0.123 121.280 121.223 -0.110 0.000 2.131 162 L HA -0.153 4.187 4.340 0.000 0.000 0.210 162 L C 2.214 178.956 176.870 -0.214 0.000 1.092 162 L CA 1.160 55.919 54.840 -0.134 0.000 0.759 162 L CB -0.571 41.425 42.059 -0.104 0.000 0.903 162 L HN 0.036 nan 8.230 nan 0.000 0.435 163 V N -1.510 118.232 119.914 -0.286 0.000 2.488 163 V HA -0.178 3.942 4.120 0.000 0.000 0.246 163 V C 2.625 178.488 176.094 -0.385 0.000 1.046 163 V CA 0.866 62.894 62.300 -0.453 0.000 1.053 163 V CB -0.416 30.983 31.823 -0.708 0.000 0.679 163 V HN 0.304 nan 8.190 nan 0.000 0.458 164 R N 1.030 121.367 120.500 -0.272 0.000 2.148 164 R HA -0.188 4.152 4.340 0.000 0.000 0.230 164 R C 2.525 178.664 176.300 -0.268 0.000 1.120 164 R CA 2.123 58.077 56.100 -0.243 0.000 0.902 164 R CB -0.626 29.579 30.300 -0.159 0.000 0.839 164 R HN 0.421 nan 8.270 nan 0.000 0.431 165 R N 0.022 120.401 120.500 -0.203 0.000 2.159 165 R HA -0.257 4.083 4.340 0.000 0.000 0.252 165 R C 2.196 178.368 176.300 -0.213 0.000 1.144 165 R CA 1.721 57.715 56.100 -0.175 0.000 0.961 165 R CB -1.102 29.122 30.300 -0.128 0.000 0.877 165 R HN 0.398 nan 8.270 nan 0.000 0.444 166 A N 1.806 124.479 122.820 -0.245 0.000 1.837 166 A HA -0.133 4.187 4.320 0.000 0.000 0.216 166 A C 2.552 179.880 177.584 -0.427 0.000 1.210 166 A CA 2.155 54.045 52.037 -0.246 0.000 0.632 166 A CB -1.042 17.848 19.000 -0.183 0.000 0.843 166 A HN 0.447 nan 8.150 nan 0.000 0.448 167 A N -1.155 121.176 122.820 -0.816 0.000 2.019 167 A HA -0.143 4.177 4.320 0.000 0.000 0.219 167 A C 2.161 179.367 177.584 -0.629 0.000 1.164 167 A CA 1.627 52.980 52.037 -1.140 0.000 0.644 167 A CB -0.538 17.565 19.000 -1.496 0.000 0.805 167 A HN 0.562 nan 8.150 nan 0.000 0.449 168 R N -0.230 120.010 120.500 -0.433 0.000 2.134 168 R HA -0.203 4.137 4.340 0.000 0.000 0.248 168 R C 1.901 178.049 176.300 -0.254 0.000 1.143 168 R CA 1.865 57.787 56.100 -0.297 0.000 0.957 168 R CB -0.336 29.835 30.300 -0.216 0.000 0.867 168 R HN 0.688 nan 8.270 nan 0.000 0.441 169 N N 0.259 118.824 118.700 -0.226 0.000 2.461 169 N HA -0.061 4.679 4.740 0.000 0.000 0.188 169 N C -0.679 174.721 175.510 -0.184 0.000 1.134 169 N CA -0.144 52.808 53.050 -0.163 0.000 0.878 169 N CB 0.222 38.644 38.487 -0.109 0.000 0.972 169 N HN -0.029 nan 8.380 nan 0.000 0.456 170 L N 2.423 123.461 121.223 -0.308 0.000 2.360 170 L HA 0.172 4.512 4.340 0.000 0.000 0.276 170 L C -1.054 175.618 176.870 -0.329 0.000 1.121 170 L CA -1.429 53.169 54.840 -0.403 0.000 0.845 170 L CB 1.000 42.564 42.059 -0.826 0.000 1.143 170 L HN 0.032 nan 8.230 nan 0.000 0.452 171 P HA -0.186 nan 4.420 nan 0.000 0.217 171 P C 0.788 178.112 177.300 0.040 0.000 1.148 171 P CA 1.565 64.664 63.100 -0.002 0.000 0.828 171 P CB -0.094 31.678 31.700 0.119 0.000 0.783 172 W N -0.876 120.427 121.300 0.006 0.000 3.325 172 W HA 0.538 5.198 4.660 0.000 0.000 0.370 172 W C -0.872 175.655 176.519 0.014 0.000 1.169 172 W CA -0.406 56.947 57.345 0.014 0.000 1.874 172 W CB -0.344 29.136 29.460 0.033 0.000 1.076 172 W HN -0.338 nan 8.180 nan 0.000 0.684 173 V N 1.878 121.601 119.914 -0.319 0.000 2.709 173 V HA 0.347 4.467 4.120 0.000 0.000 0.308 173 V C -0.432 175.525 176.094 -0.228 0.000 1.062 173 V CA -0.833 61.270 62.300 -0.329 0.000 0.901 173 V CB 2.482 33.908 31.823 -0.661 0.000 1.003 173 V HN -0.192 nan 8.190 nan 0.000 0.425 174 V N 3.231 123.059 119.914 -0.143 0.000 2.313 174 V HA 0.368 4.488 4.120 0.000 0.000 0.278 174 V C 0.362 176.381 176.094 -0.124 0.000 1.017 174 V CA -0.303 61.923 62.300 -0.123 0.000 0.823 174 V CB 1.347 33.117 31.823 -0.087 0.000 1.010 174 V HN 0.908 nan 8.190 nan 0.000 0.443 175 T N 5.428 119.888 114.554 -0.156 0.000 2.889 175 T HA 0.702 5.052 4.350 0.000 0.000 0.291 175 T C -0.837 173.804 174.700 -0.098 0.000 0.995 175 T CA -0.079 61.930 62.100 -0.152 0.000 1.092 175 T CB 0.750 69.491 68.868 -0.211 0.000 0.954 175 T HN 0.500 nan 8.240 nan 0.000 0.506 176 L N 3.879 125.061 121.223 -0.069 0.000 2.565 176 L HA 0.713 5.053 4.340 0.000 0.000 0.261 176 L C -0.491 176.367 176.870 -0.019 0.000 0.932 176 L CA -0.429 54.388 54.840 -0.039 0.000 0.878 176 L CB 1.361 43.405 42.059 -0.025 0.000 1.333 176 L HN 0.740 nan 8.230 nan 0.000 0.409 177 A N 6.458 129.270 122.820 -0.015 0.000 2.445 177 A HA 0.526 4.846 4.320 0.000 0.000 0.242 177 A C -1.763 175.835 177.584 0.023 0.000 1.075 177 A CA -0.475 51.564 52.037 0.003 0.000 0.777 177 A CB -0.281 18.718 19.000 -0.002 0.000 1.013 177 A HN 0.727 nan 8.150 nan 0.000 0.493 178 P HA -0.159 nan 4.420 nan 0.000 0.218 178 P C 0.430 177.768 177.300 0.062 0.000 1.148 178 P CA 1.380 64.519 63.100 0.065 0.000 0.822 178 P CB 0.079 31.828 31.700 0.082 0.000 0.784 179 E N -0.388 119.840 120.200 0.047 0.000 2.516 179 E HA 0.069 4.419 4.350 0.000 0.000 0.199 179 E C 1.856 178.481 176.600 0.041 0.000 1.069 179 E CA 0.849 57.275 56.400 0.043 0.000 0.876 179 E CB -1.029 28.689 29.700 0.030 0.000 0.843 179 E HN 0.337 nan 8.360 nan 0.000 0.530 180 G N 0.156 108.978 108.800 0.036 0.000 3.192 180 G HA2 0.072 4.032 3.960 0.000 0.000 0.239 180 G HA3 0.072 4.032 3.960 0.000 0.000 0.239 180 G C 0.059 174.982 174.900 0.038 0.000 1.084 180 G CA -0.522 44.596 45.100 0.030 0.000 0.784 180 G HN 0.154 nan 8.290 nan 0.000 0.540 181 L N 2.851 124.103 121.223 0.048 0.000 2.615 181 L HA 0.260 4.600 4.340 0.000 0.000 0.271 181 L C -0.041 176.863 176.870 0.056 0.000 1.183 181 L CA -0.239 54.623 54.840 0.036 0.000 0.933 181 L CB -0.415 41.663 42.059 0.033 0.000 1.199 181 L HN 0.478 nan 8.230 nan 0.000 0.487 182 N N 2.010 120.739 118.700 0.047 0.000 2.284 182 N HA 0.369 5.109 4.740 0.000 0.000 0.289 182 N C 0.348 175.907 175.510 0.083 0.000 1.179 182 N CA -0.425 52.677 53.050 0.087 0.000 0.774 182 N CB 1.342 39.887 38.487 0.095 0.000 1.548 182 N HN 0.200 nan 8.380 nan 0.000 0.473 183 V N 0.927 120.914 119.914 0.121 0.000 2.307 183 V HA -0.169 3.951 4.120 0.000 0.000 0.245 183 V C 1.747 177.918 176.094 0.128 0.000 1.045 183 V CA 1.590 63.957 62.300 0.111 0.000 1.024 183 V CB -1.223 30.678 31.823 0.129 0.000 0.651 183 V HN 0.759 nan 8.190 nan 0.000 0.449 184 Y N 2.298 122.611 120.300 0.022 0.000 1.993 184 Y HA -0.292 4.258 4.550 0.000 0.000 0.267 184 Y C 2.350 178.252 175.900 0.005 0.000 1.155 184 Y CA 2.445 60.548 58.100 0.004 0.000 1.105 184 Y CB -1.094 37.350 38.460 -0.026 0.000 0.960 184 Y HN 0.411 nan 8.280 nan 0.000 0.486 185 D N 0.374 120.708 120.400 -0.109 0.000 2.126 185 D HA -0.260 4.380 4.640 0.000 0.000 0.190 185 D C 2.484 178.705 176.300 -0.131 0.000 1.001 185 D CA 2.101 55.986 54.000 -0.191 0.000 0.841 185 D CB -0.566 40.194 40.800 -0.066 0.000 0.949 185 D HN 0.456 nan 8.370 nan 0.000 0.446 186 I N 0.601 121.138 120.570 -0.055 0.000 2.087 186 I HA -0.276 3.894 4.170 0.000 0.000 0.240 186 I C 2.578 178.672 176.117 -0.037 0.000 1.054 186 I CA 1.057 62.334 61.300 -0.038 0.000 1.311 186 I CB -0.806 37.179 38.000 -0.025 0.000 1.024 186 I HN -0.052 nan 8.210 nan 0.000 0.402 187 V N 0.927 120.826 119.914 -0.025 0.000 2.407 187 V HA -0.249 3.871 4.120 0.000 0.000 0.248 187 V C 2.559 178.617 176.094 -0.061 0.000 1.055 187 V CA 1.695 63.989 62.300 -0.010 0.000 1.049 187 V CB -0.734 31.115 31.823 0.043 0.000 0.662 187 V HN 0.386 nan 8.190 nan 0.000 0.455 188 R N 0.394 120.785 120.500 -0.182 0.000 2.211 188 R HA -0.099 4.241 4.340 0.000 0.000 0.240 188 R C 0.775 177.005 176.300 -0.116 0.000 1.144 188 R CA 1.382 57.335 56.100 -0.244 0.000 0.992 188 R CB -0.459 29.561 30.300 -0.467 0.000 0.869 188 R HN 0.688 nan 8.270 nan 0.000 0.462 189 T N -2.696 111.815 114.554 -0.070 0.000 2.887 189 T HA 0.267 4.617 4.350 0.000 0.000 0.288 189 T C 0.554 175.264 174.700 0.017 0.000 1.021 189 T CA -1.041 61.050 62.100 -0.015 0.000 1.000 189 T CB 2.476 71.339 68.868 -0.008 0.000 1.034 189 T HN -0.020 nan 8.240 nan 0.000 0.467 190 E N 0.939 121.165 120.200 0.043 0.000 2.015 190 E HA -0.001 4.349 4.350 0.000 0.000 0.191 190 E C 0.963 177.596 176.600 0.054 0.000 0.991 190 E CA 0.662 57.090 56.400 0.046 0.000 0.802 190 E CB 0.200 29.930 29.700 0.050 0.000 0.759 190 E HN 0.436 nan 8.360 nan 0.000 0.447 191 R N 0.366 120.915 120.500 0.081 0.000 2.700 191 R HA 0.555 4.895 4.340 0.000 0.000 0.253 191 R C -0.686 175.667 176.300 0.087 0.000 1.091 191 R CA -0.595 55.557 56.100 0.087 0.000 1.104 191 R CB 1.182 31.551 30.300 0.115 0.000 1.202 191 R HN 0.049 nan 8.270 nan 0.000 0.532 192 L N 1.636 122.912 121.223 0.088 0.000 2.516 192 L HA 0.436 4.776 4.340 0.000 0.000 0.267 192 L C -1.704 175.233 176.870 0.112 0.000 0.957 192 L CA -0.728 54.160 54.840 0.081 0.000 0.860 192 L CB 2.129 44.213 42.059 0.042 0.000 1.265 192 L HN 0.320 nan 8.230 nan 0.000 0.403 193 V N 5.558 125.559 119.914 0.145 0.000 2.531 193 V HA 0.583 4.703 4.120 0.000 0.000 0.301 193 V C -0.348 175.864 176.094 0.196 0.000 1.034 193 V CA -0.346 62.072 62.300 0.198 0.000 0.865 193 V CB 2.005 34.009 31.823 0.302 0.000 0.995 193 V HN 0.746 nan 8.190 nan 0.000 0.424 194 M N 3.048 122.764 119.600 0.193 0.000 2.324 194 M HA 0.446 4.926 4.480 0.000 0.000 0.288 194 M C -1.007 175.410 176.300 0.195 0.000 1.097 194 M CA -0.627 54.796 55.300 0.206 0.000 0.928 194 M CB 2.131 34.875 32.600 0.239 0.000 1.648 194 M HN 0.534 nan 8.290 nan 0.000 0.460 195 D N 1.803 122.320 120.400 0.195 0.000 2.449 195 D HA 0.060 4.700 4.640 0.000 0.000 0.236 195 D C 0.740 177.149 176.300 0.182 0.000 1.149 195 D CA 0.210 54.297 54.000 0.144 0.000 0.878 195 D CB 1.071 41.971 40.800 0.166 0.000 1.198 195 D HN 0.574 nan 8.370 nan 0.000 0.446 196 L N 2.547 123.862 121.223 0.153 0.000 2.265 196 L HA -0.123 4.217 4.340 0.000 0.000 0.215 196 L C 1.994 178.998 176.870 0.223 0.000 1.117 196 L CA 1.063 56.032 54.840 0.215 0.000 0.782 196 L CB -0.596 41.536 42.059 0.122 0.000 0.914 196 L HN 0.497 nan 8.230 nan 0.000 0.441 197 D N 0.196 120.691 120.400 0.159 0.000 2.170 197 D HA -0.286 4.354 4.640 0.000 0.000 0.193 197 D C 2.100 178.490 176.300 0.150 0.000 1.004 197 D CA 1.805 55.886 54.000 0.135 0.000 0.860 197 D CB 0.133 41.005 40.800 0.120 0.000 0.931 197 D HN 0.377 nan 8.370 nan 0.000 0.448 198 A N -0.949 121.984 122.820 0.189 0.000 1.887 198 A HA 0.028 4.348 4.320 0.000 0.000 0.210 198 A C 1.989 179.732 177.584 0.265 0.000 1.221 198 A CA 0.840 52.992 52.037 0.192 0.000 0.635 198 A CB -1.424 17.684 19.000 0.180 0.000 0.881 198 A HN 0.537 nan 8.150 nan 0.000 0.456 199 W N 1.227 122.615 121.300 0.147 0.000 2.304 199 W HA -0.245 4.415 4.660 0.000 0.000 0.315 199 W C 1.924 178.556 176.519 0.188 0.000 1.233 199 W CA 2.198 59.674 57.345 0.220 0.000 1.261 199 W CB -0.104 29.456 29.460 0.167 0.000 1.150 199 W HN 0.487 nan 8.180 nan 0.000 0.494 200 E N -0.569 119.797 120.200 0.276 0.000 2.472 200 E HA -0.174 4.176 4.350 0.000 0.000 0.200 200 E C 1.881 178.452 176.600 -0.048 0.000 1.046 200 E CA 0.974 57.408 56.400 0.058 0.000 0.871 200 E CB -0.111 29.678 29.700 0.148 0.000 0.806 200 E HN 0.254 nan 8.360 nan 0.000 0.533 201 V N -0.201 119.719 119.914 0.009 0.000 2.795 201 V HA -0.060 4.060 4.120 0.000 0.000 0.243 201 V C 1.572 177.645 176.094 -0.035 0.000 1.069 201 V CA 0.788 63.083 62.300 -0.008 0.000 1.089 201 V CB -0.266 31.584 31.823 0.044 0.000 0.756 201 V HN 0.444 nan 8.190 nan 0.000 0.471 202 F N 0.946 120.809 119.950 -0.145 0.000 2.269 202 F HA -0.128 4.399 4.527 -0.000 0.000 0.301 202 F C 2.174 177.792 175.800 -0.304 0.000 1.082 202 F CA 1.905 59.797 58.000 -0.182 0.000 1.360 202 F CB -0.232 38.673 39.000 -0.159 0.000 1.041 202 F HN 0.190 nan 8.300 nan 0.000 0.512 203 Q N 0.134 119.476 119.800 -0.763 0.000 2.096 203 Q HA -0.133 4.207 4.340 0.000 0.000 0.197 203 Q C 1.639 177.347 176.000 -0.487 0.000 0.964 203 Q CA 0.957 56.242 55.803 -0.864 0.000 0.838 203 Q CB -0.609 27.573 28.738 -0.927 0.000 0.906 203 Q HN 0.504 nan 8.270 nan 0.000 0.444 204 N N 0.583 119.099 118.700 -0.307 0.000 2.515 204 N HA -0.041 4.699 4.740 0.000 0.000 0.191 204 N C 1.064 176.474 175.510 -0.166 0.000 1.182 204 N CA 0.186 53.123 53.050 -0.189 0.000 0.879 204 N CB 0.265 38.686 38.487 -0.110 0.000 0.984 204 N HN 0.095 nan 8.380 nan 0.000 0.453 205 R N 0.024 120.386 120.500 -0.230 0.000 2.373 205 R HA 0.210 4.550 4.340 0.000 0.000 0.221 205 R C -0.775 175.386 176.300 -0.233 0.000 0.893 205 R CA 0.312 56.313 56.100 -0.164 0.000 1.049 205 R CB 0.486 30.744 30.300 -0.070 0.000 1.119 205 R HN 0.104 nan 8.270 nan 0.000 0.535 206 I N -3.925 116.414 120.570 -0.385 0.000 2.688 206 I HA 0.343 4.513 4.170 0.000 0.000 0.287 206 I C -0.797 175.044 176.117 -0.460 0.000 1.707 206 I CA -0.907 60.184 61.300 -0.348 0.000 1.043 206 I CB 1.512 39.341 38.000 -0.284 0.000 1.540 206 I HN -0.088 nan 8.210 nan 0.000 0.463 207 G N 2.395 111.011 108.800 -0.306 0.000 3.582 207 G HA2 0.810 4.770 3.960 0.000 0.000 0.302 207 G HA3 0.810 4.770 3.960 0.000 0.000 0.302 207 G C -0.499 174.308 174.900 -0.156 0.000 1.418 207 G CA 0.051 44.978 45.100 -0.288 0.000 0.718 207 G HN 1.397 nan 8.290 nan 0.000 0.479 208 G N 0.000 108.729 108.800 -0.118 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