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 3kiw_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 VFQNRIG 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N 2.425 122.840 120.400 0.026 0.000 2.502 2 K HA -0.076 4.244 4.320 -0.000 0.000 0.268 2 K C -0.344 176.279 176.600 0.039 0.000 1.025 2 K CA 1.190 57.494 56.287 0.028 0.000 1.139 2 K CB 0.014 32.531 32.500 0.029 0.000 0.810 2 K HN 0.737 nan 8.250 nan 0.000 0.483 3 E N 0.631 120.853 120.200 0.036 0.000 2.406 3 E HA 0.107 4.457 4.350 -0.000 0.000 0.299 3 E C -1.442 175.176 176.600 0.030 0.000 1.073 3 E CA -0.686 55.744 56.400 0.050 0.000 0.681 3 E CB -0.097 29.641 29.700 0.063 0.000 1.217 3 E HN 0.262 nan 8.360 nan 0.000 0.413 4 V N 1.327 121.253 119.914 0.019 0.000 2.266 4 V HA 0.627 4.747 4.120 -0.000 0.000 0.271 4 V C 0.860 176.946 176.094 -0.014 0.000 1.032 4 V CA -0.017 62.278 62.300 -0.009 0.000 0.806 4 V CB 0.605 32.420 31.823 -0.013 0.000 1.052 4 V HN 0.672 nan 8.190 nan 0.000 0.449 5 A N 4.749 127.542 122.820 -0.045 0.000 2.311 5 A HA 0.719 5.039 4.320 -0.000 0.000 0.272 5 A C 0.051 177.597 177.584 -0.063 0.000 1.438 5 A CA -0.186 51.814 52.037 -0.062 0.000 0.819 5 A CB 0.431 19.316 19.000 -0.191 0.000 1.336 5 A HN 0.786 nan 8.150 nan 0.000 0.528 6 V N -0.798 119.077 119.914 -0.066 0.000 2.488 6 V HA 0.271 4.391 4.120 -0.000 0.000 0.293 6 V C -0.557 175.547 176.094 0.017 0.000 1.027 6 V CA -0.553 61.737 62.300 -0.016 0.000 0.862 6 V CB 0.668 32.490 31.823 -0.002 0.000 1.008 6 V HN 0.743 nan 8.190 nan 0.000 0.428 7 Y N 3.321 123.551 120.300 -0.116 0.000 2.285 7 Y HA 0.348 4.898 4.550 -0.000 0.000 0.356 7 Y C 0.579 176.432 175.900 -0.078 0.000 1.267 7 Y CA 0.568 58.605 58.100 -0.106 0.000 1.574 7 Y CB 0.564 38.972 38.460 -0.086 0.000 1.378 7 Y HN 0.749 nan 8.280 nan 0.000 0.679 8 Q N 1.991 121.605 119.800 -0.309 0.000 2.795 8 Q HA 0.264 4.604 4.340 -0.000 0.000 0.220 8 Q C -1.078 174.730 176.000 -0.320 0.000 0.795 8 Q CA -0.178 55.482 55.803 -0.239 0.000 0.875 8 Q CB -0.504 28.133 28.738 -0.169 0.000 1.467 8 Q HN 0.648 nan 8.270 nan 0.000 0.449 9 I N 5.967 126.411 120.570 -0.209 0.000 2.753 9 I HA -0.273 3.897 4.170 -0.000 0.000 0.131 9 I C -1.270 174.749 176.117 -0.163 0.000 0.886 9 I CA 0.004 61.214 61.300 -0.151 0.000 2.774 9 I CB -0.185 37.763 38.000 -0.086 0.000 0.577 9 I HN 0.558 nan 8.210 nan 0.000 0.361 10 P HA -0.167 nan 4.420 nan 0.000 0.218 10 P C 1.112 178.375 177.300 -0.060 0.000 1.146 10 P CA 1.135 64.140 63.100 -0.158 0.000 0.813 10 P CB 0.340 31.931 31.700 -0.183 0.000 0.778 11 V N -2.822 117.064 119.914 -0.047 0.000 5.486 11 V HA 0.171 4.291 4.120 -0.000 0.000 0.127 11 V C 1.751 177.837 176.094 -0.014 0.000 0.885 11 V CA -0.256 62.036 62.300 -0.012 0.000 1.394 11 V CB -0.677 31.146 31.823 0.002 0.000 2.448 11 V HN -0.206 nan 8.190 nan 0.000 0.355 12 L N 0.661 121.881 121.223 -0.006 0.000 2.467 12 L HA 0.222 4.562 4.340 -0.000 0.000 0.213 12 L C 1.138 178.007 176.870 -0.002 0.000 1.053 12 L CA 0.631 55.467 54.840 -0.007 0.000 0.847 12 L CB 0.202 42.261 42.059 -0.000 0.000 1.075 12 L HN 0.584 nan 8.230 nan 0.000 0.479 13 S N 1.612 117.321 115.700 0.015 0.000 3.074 13 S HA -0.005 4.465 4.470 -0.000 0.000 0.359 13 S C -2.287 172.340 174.600 0.045 0.000 1.207 13 S CA -1.076 57.149 58.200 0.042 0.000 1.061 13 S CB -0.756 62.495 63.200 0.084 0.000 0.769 13 S HN -0.021 nan 8.310 nan 0.000 0.512 14 P HA -0.022 nan 4.420 nan 0.000 0.269 14 P C -0.193 177.155 177.300 0.080 0.000 1.200 14 P CA 0.177 63.296 63.100 0.032 0.000 0.779 14 P CB 0.210 31.924 31.700 0.022 0.000 0.841 15 S N 1.653 117.382 115.700 0.048 0.000 2.711 15 S HA 0.162 4.632 4.470 -0.000 0.000 0.335 15 S C 1.387 176.088 174.600 0.168 0.000 1.175 15 S CA 0.139 58.391 58.200 0.086 0.000 1.372 15 S CB -0.826 62.385 63.200 0.017 0.000 1.337 15 S HN 0.649 nan 8.310 nan 0.000 0.572 16 G N 2.260 111.299 108.800 0.398 0.000 2.311 16 G HA2 0.102 4.062 3.960 -0.000 0.000 0.274 16 G HA3 0.102 4.062 3.960 -0.000 0.000 0.274 16 G C 0.311 175.215 174.900 0.006 0.000 1.511 16 G CA -0.364 44.789 45.100 0.088 0.000 1.041 16 G HN 0.635 nan 8.290 nan 0.000 0.527 17 R N -0.684 119.703 120.500 -0.188 0.000 2.499 17 R HA 0.138 4.478 4.340 -0.000 0.000 0.252 17 R C 0.228 176.419 176.300 -0.181 0.000 1.309 17 R CA -0.505 55.525 56.100 -0.118 0.000 1.425 17 R CB 0.572 30.820 30.300 -0.087 0.000 1.392 17 R HN 0.531 nan 8.270 nan 0.000 0.766 18 R N 2.420 122.780 120.500 -0.232 0.000 2.758 18 R HA -0.054 4.286 4.340 -0.000 0.000 0.263 18 R C -0.506 175.670 176.300 -0.207 0.000 1.010 18 R CA 1.137 57.101 56.100 -0.227 0.000 1.114 18 R CB 0.585 30.784 30.300 -0.169 0.000 0.985 18 R HN 0.462 nan 8.270 nan 0.000 0.439 19 E N 2.932 123.023 120.200 -0.182 0.000 2.396 19 E HA 0.436 4.786 4.350 -0.000 0.000 0.280 19 E C -1.285 175.287 176.600 -0.047 0.000 1.065 19 E CA -0.968 55.352 56.400 -0.133 0.000 0.831 19 E CB 1.188 30.846 29.700 -0.070 0.000 1.272 19 E HN 0.411 nan 8.360 nan 0.000 0.443 20 L N -0.146 121.111 121.223 0.056 0.000 2.485 20 L HA 0.736 5.076 4.340 -0.000 0.000 0.245 20 L C 0.524 177.485 176.870 0.152 0.000 1.137 20 L CA -0.908 54.017 54.840 0.141 0.000 0.954 20 L CB 1.078 43.306 42.059 0.281 0.000 1.560 20 L HN 0.883 nan 8.230 nan 0.000 0.403 21 A N 0.281 123.184 122.820 0.138 0.000 2.196 21 A HA 0.060 4.380 4.320 -0.000 0.000 0.761 21 A C 1.383 179.033 177.584 0.111 0.000 1.393 21 A CA 1.105 53.202 52.037 0.100 0.000 2.211 21 A CB -0.825 18.219 19.000 0.073 0.000 1.345 21 A HN 0.947 nan 8.150 nan 0.000 0.753 22 A N -0.789 122.079 122.820 0.081 0.000 2.292 22 A HA -0.020 4.300 4.320 -0.000 0.000 0.209 22 A C 1.051 178.701 177.584 0.110 0.000 1.209 22 A CA 1.410 53.495 52.037 0.080 0.000 0.746 22 A CB -0.901 18.132 19.000 0.054 0.000 0.764 22 A HN 0.659 nan 8.150 nan 0.000 0.492 23 D N -0.581 119.908 120.400 0.150 0.000 2.378 23 D HA 0.015 4.655 4.640 -0.000 0.000 0.227 23 D C 0.725 177.196 176.300 0.285 0.000 1.012 23 D CA 0.248 54.380 54.000 0.221 0.000 0.905 23 D CB 0.213 41.178 40.800 0.276 0.000 0.895 23 D HN 0.287 nan 8.370 nan 0.000 0.532 24 L N 0.524 121.871 121.223 0.208 0.000 2.558 24 L HA 0.268 4.608 4.340 -0.000 0.000 0.260 24 L C -1.958 174.986 176.870 0.123 0.000 1.130 24 L CA -1.967 52.977 54.840 0.174 0.000 1.049 24 L CB 0.571 42.714 42.059 0.140 0.000 1.758 24 L HN -0.295 nan 8.230 nan 0.000 0.555 25 P HA -0.051 nan 4.420 nan 0.000 0.218 25 P C 0.422 177.762 177.300 0.068 0.000 1.473 25 P CA 0.303 63.448 63.100 0.076 0.000 0.957 25 P CB -0.287 31.450 31.700 0.061 0.000 1.772 26 A N 1.587 124.452 122.820 0.074 0.000 1.849 26 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 26 A C 0.839 178.455 177.584 0.053 0.000 1.202 26 A CA 1.371 53.445 52.037 0.062 0.000 0.629 26 A CB -0.448 18.590 19.000 0.064 0.000 0.834 26 A HN 0.431 nan 8.150 nan 0.000 0.447 27 E N -0.808 119.426 120.200 0.056 0.000 4.101 27 E HA 0.091 4.441 4.350 -0.000 0.000 0.390 27 E C -1.257 175.378 176.600 0.058 0.000 1.063 27 E CA -0.297 56.133 56.400 0.052 0.000 0.740 27 E CB 0.229 29.955 29.700 0.044 0.000 1.257 27 E HN 0.526 nan 8.360 nan 0.000 0.535 28 I N 0.895 121.501 120.570 0.061 0.000 2.634 28 I HA 0.353 4.524 4.170 -0.000 0.000 0.284 28 I C 0.039 176.199 176.117 0.073 0.000 1.124 28 I CA 0.050 61.391 61.300 0.068 0.000 1.417 28 I CB 0.655 38.697 38.000 0.070 0.000 1.396 28 I HN 0.433 nan 8.210 nan 0.000 0.571 29 N N 7.314 126.064 118.700 0.084 0.000 3.044 29 N HA 0.301 5.041 4.740 -0.000 0.000 0.254 29 N C -1.971 173.615 175.510 0.128 0.000 1.253 29 N CA -2.095 51.016 53.050 0.102 0.000 0.944 29 N CB 0.697 39.245 38.487 0.102 0.000 1.217 29 N HN 0.329 nan 8.380 nan 0.000 0.498 30 P HA -0.271 nan 4.420 nan 0.000 0.224 30 P C 1.047 178.465 177.300 0.196 0.000 1.153 30 P CA 1.657 64.841 63.100 0.139 0.000 0.947 30 P CB 0.022 31.790 31.700 0.113 0.000 0.790 31 H N -0.936 118.211 119.070 0.128 0.000 2.289 31 H HA -0.161 4.395 4.556 -0.000 0.000 0.296 31 H C 1.947 177.452 175.328 0.296 0.000 1.091 31 H CA 1.895 58.058 56.048 0.192 0.000 1.274 31 H CB -1.127 28.707 29.762 0.120 0.000 1.364 31 H HN -0.015 nan 8.280 nan 0.000 0.490 32 L N -0.678 120.608 121.223 0.105 0.000 2.013 32 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 32 L C 2.017 178.904 176.870 0.029 0.000 1.073 32 L CA 1.363 56.223 54.840 0.033 0.000 0.753 32 L CB -0.461 41.644 42.059 0.077 0.000 0.890 32 L HN 0.280 nan 8.230 nan 0.000 0.432 33 L N -0.862 120.414 121.223 0.088 0.000 2.013 33 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 33 L C 2.209 179.144 176.870 0.109 0.000 1.073 33 L CA 2.208 57.107 54.840 0.099 0.000 0.753 33 L CB -1.709 40.423 42.059 0.123 0.000 0.890 33 L HN 0.623 nan 8.230 nan 0.000 0.432 34 W N 1.168 122.449 121.300 -0.031 0.000 2.315 34 W HA -0.233 4.427 4.660 -0.000 0.000 0.323 34 W C 2.524 179.023 176.519 -0.032 0.000 1.233 34 W CA 2.141 59.471 57.345 -0.026 0.000 1.267 34 W CB -0.343 29.082 29.460 -0.058 0.000 1.160 34 W HN 0.236 nan 8.180 nan 0.000 0.474 35 E N -0.263 119.778 120.200 -0.265 0.000 2.147 35 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 35 E C 2.010 178.456 176.600 -0.257 0.000 1.005 35 E CA 2.225 58.357 56.400 -0.447 0.000 0.810 35 E CB -0.563 29.035 29.700 -0.171 0.000 0.736 35 E HN 0.318 nan 8.360 nan 0.000 0.460 36 V N 0.707 120.550 119.914 -0.117 0.000 2.379 36 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 36 V C 2.420 178.561 176.094 0.078 0.000 1.044 36 V CA 1.146 63.457 62.300 0.019 0.000 1.036 36 V CB -0.409 31.439 31.823 0.041 0.000 0.664 36 V HN 0.084 nan 8.190 nan 0.000 0.453 37 V N 0.423 120.326 119.914 -0.019 0.000 2.358 37 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 37 V C 2.592 178.587 176.094 -0.165 0.000 1.047 37 V CA 2.317 64.602 62.300 -0.026 0.000 1.035 37 V CB -0.875 30.992 31.823 0.075 0.000 0.658 37 V HN 0.513 nan 8.190 nan 0.000 0.452 38 R N -0.831 119.479 120.500 -0.317 0.000 2.112 38 R HA -0.291 4.049 4.340 -0.000 0.000 0.242 38 R C 2.176 178.409 176.300 -0.112 0.000 1.137 38 R CA 2.707 58.606 56.100 -0.335 0.000 0.944 38 R CB -0.566 29.310 30.300 -0.707 0.000 0.857 38 R HN 0.619 nan 8.270 nan 0.000 0.435 39 W N 1.698 122.852 121.300 -0.243 0.000 2.315 39 W HA -0.250 4.410 4.660 -0.000 0.000 0.323 39 W C 2.156 178.503 176.519 -0.285 0.000 1.233 39 W CA 2.104 59.251 57.345 -0.330 0.000 1.267 39 W CB -0.652 28.546 29.460 -0.436 0.000 1.160 39 W HN 0.231 nan 8.180 nan 0.000 0.474 40 Q N -0.132 119.425 119.800 -0.405 0.000 2.112 40 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 40 Q C 2.324 177.991 176.000 -0.554 0.000 0.987 40 Q CA 2.331 57.747 55.803 -0.645 0.000 0.858 40 Q CB -0.732 27.820 28.738 -0.310 0.000 0.905 40 Q HN 0.425 nan 8.270 nan 0.000 0.420 41 L N -0.521 120.442 121.223 -0.433 0.000 2.217 41 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 41 L C 2.298 179.008 176.870 -0.267 0.000 1.107 41 L CA 0.666 55.276 54.840 -0.383 0.000 0.783 41 L CB -0.386 41.467 42.059 -0.344 0.000 0.919 41 L HN 0.204 nan 8.230 nan 0.000 0.442 42 A N 1.261 123.954 122.820 -0.211 0.000 1.887 42 A HA -0.129 4.191 4.320 -0.000 0.000 0.212 42 A C 2.271 179.785 177.584 -0.116 0.000 1.198 42 A CA 1.032 53.036 52.037 -0.055 0.000 0.628 42 A CB -0.220 18.885 19.000 0.175 0.000 0.847 42 A HN 0.422 nan 8.150 nan 0.000 0.449 43 K N 0.705 120.899 120.400 -0.345 0.000 2.209 43 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 43 K C 1.831 178.252 176.600 -0.299 0.000 1.048 43 K CA 1.539 57.602 56.287 -0.374 0.000 0.940 43 K CB -0.377 31.652 32.500 -0.785 0.000 0.729 43 K HN 0.547 nan 8.250 nan 0.000 0.451 44 R N 1.345 121.645 120.500 -0.333 0.000 2.276 44 R HA 0.067 4.407 4.340 -0.000 0.000 0.203 44 R C 0.326 176.508 176.300 -0.198 0.000 1.017 44 R CA -0.152 55.791 56.100 -0.263 0.000 1.010 44 R CB -0.090 30.038 30.300 -0.287 0.000 0.900 44 R HN 0.019 nan 8.270 nan 0.000 0.469 45 R N 1.095 121.481 120.500 -0.191 0.000 2.698 45 R HA -0.032 4.308 4.340 -0.000 0.000 0.266 45 R C 0.764 176.958 176.300 -0.177 0.000 1.026 45 R CA 0.027 55.994 56.100 -0.221 0.000 1.102 45 R CB 0.508 30.598 30.300 -0.349 0.000 0.978 45 R HN 0.119 nan 8.270 nan 0.000 0.436 46 R N 1.337 121.723 120.500 -0.190 0.000 2.080 46 R HA 0.025 4.365 4.340 -0.000 0.000 0.222 46 R C 0.277 176.510 176.300 -0.112 0.000 1.107 46 R CA 1.211 57.234 56.100 -0.128 0.000 0.980 46 R CB -0.315 29.917 30.300 -0.113 0.000 0.879 46 R HN 0.972 nan 8.270 nan 0.000 0.439 47 G N 0.800 109.480 108.800 -0.200 0.000 2.296 47 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.263 47 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.263 47 G C -0.010 174.887 174.900 -0.005 0.000 0.887 47 G CA 0.828 45.857 45.100 -0.118 0.000 1.318 47 G HN 0.495 nan 8.290 nan 0.000 0.403 48 T N -2.312 112.228 114.554 -0.023 0.000 3.633 48 T HA 0.663 5.013 4.350 -0.000 0.000 0.278 48 T C 0.455 175.157 174.700 0.003 0.000 0.991 48 T CA 0.534 62.633 62.100 -0.003 0.000 1.036 48 T CB 0.977 69.834 68.868 -0.017 0.000 1.148 48 T HN 1.726 nan 8.240 nan 0.000 0.501 49 A N 1.398 124.229 122.820 0.019 0.000 2.279 49 A HA 0.749 5.069 4.320 -0.000 0.000 0.306 49 A C 0.439 178.042 177.584 0.033 0.000 1.300 49 A CA -0.553 51.498 52.037 0.023 0.000 0.925 49 A CB 0.441 19.461 19.000 0.033 0.000 1.152 49 A HN 0.557 nan 8.150 nan 0.000 0.544 50 S N 2.139 117.851 115.700 0.020 0.000 2.648 50 S HA 0.913 5.383 4.470 -0.000 0.000 0.305 50 S C 0.070 174.679 174.600 0.015 0.000 1.094 50 S CA 0.314 58.525 58.200 0.019 0.000 0.983 50 S CB 1.490 64.695 63.200 0.009 0.000 1.101 50 S HN 1.471 nan 8.310 nan 0.000 0.514 51 T N 0.096 114.658 114.554 0.014 0.000 2.731 51 T HA 0.567 4.917 4.350 -0.000 0.000 0.300 51 T C -1.689 173.009 174.700 -0.002 0.000 1.283 51 T CA -1.038 61.067 62.100 0.008 0.000 1.005 51 T CB 1.146 70.026 68.868 0.019 0.000 1.420 51 T HN 0.592 nan 8.240 nan 0.000 0.503 52 K N 1.868 122.260 120.400 -0.013 0.000 2.413 52 K HA 0.535 4.855 4.320 -0.000 0.000 0.257 52 K C 0.232 176.817 176.600 -0.026 0.000 0.946 52 K CA -0.698 55.573 56.287 -0.027 0.000 0.823 52 K CB 1.851 34.320 32.500 -0.053 0.000 1.109 52 K HN 0.913 nan 8.250 nan 0.000 0.427 53 T N -0.325 114.217 114.554 -0.021 0.000 2.802 53 T HA 0.022 4.372 4.350 -0.000 0.000 0.305 53 T C 1.156 175.835 174.700 -0.035 0.000 1.053 53 T CA -0.349 61.736 62.100 -0.025 0.000 1.058 53 T CB 0.632 69.492 68.868 -0.013 0.000 0.988 53 T HN 0.755 nan 8.240 nan 0.000 0.539 54 R N 0.713 121.191 120.500 -0.037 0.000 2.421 54 R HA 0.086 4.426 4.340 -0.000 0.000 0.208 54 R C 1.407 177.686 176.300 -0.034 0.000 1.103 54 R CA 1.017 57.099 56.100 -0.031 0.000 1.065 54 R CB -0.695 29.588 30.300 -0.028 0.000 0.839 54 R HN 0.728 nan 8.270 nan 0.000 0.480 55 G N 0.207 108.985 108.800 -0.036 0.000 3.228 55 G HA2 0.034 3.994 3.960 -0.000 0.000 0.245 55 G HA3 0.034 3.994 3.960 -0.000 0.000 0.245 55 G C 0.602 175.476 174.900 -0.043 0.000 1.051 55 G CA -0.404 44.675 45.100 -0.035 0.000 0.809 55 G HN 0.361 nan 8.290 nan 0.000 0.531 56 E N 0.287 120.455 120.200 -0.054 0.000 2.473 56 E HA 0.132 4.482 4.350 -0.000 0.000 0.204 56 E C 0.208 176.746 176.600 -0.104 0.000 0.994 56 E CA -0.119 56.243 56.400 -0.063 0.000 0.945 56 E CB 1.222 30.893 29.700 -0.048 0.000 0.990 56 E HN 0.182 nan 8.360 nan 0.000 0.493 57 V N 2.012 121.844 119.914 -0.136 0.000 2.715 57 V HA 0.043 4.163 4.120 -0.000 0.000 0.299 57 V C 1.618 177.530 176.094 -0.304 0.000 1.054 57 V CA 0.462 62.603 62.300 -0.264 0.000 1.077 57 V CB 1.107 32.757 31.823 -0.290 0.000 0.972 57 V HN 0.175 nan 8.190 nan 0.000 0.484 58 A N 3.961 126.528 122.820 -0.422 0.000 1.852 58 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 58 A C 0.910 178.397 177.584 -0.161 0.000 1.215 58 A CA 1.209 53.076 52.037 -0.284 0.000 0.641 58 A CB -1.008 17.821 19.000 -0.285 0.000 0.838 58 A HN 0.806 nan 8.150 nan 0.000 0.450 59 Y N 0.120 120.386 120.300 -0.057 0.000 3.383 59 Y HA -0.075 4.475 4.550 -0.000 0.000 0.367 59 Y C 1.477 177.329 175.900 -0.080 0.000 1.181 59 Y CA 0.085 58.139 58.100 -0.077 0.000 1.496 59 Y CB -0.011 38.383 38.460 -0.110 0.000 1.084 59 Y HN 0.476 nan 8.280 nan 0.000 0.626 60 S N 0.672 116.434 115.700 0.103 0.000 2.634 60 S HA 0.357 4.827 4.470 -0.000 0.000 0.254 60 S C 1.071 175.661 174.600 -0.018 0.000 1.299 60 S CA -0.090 58.120 58.200 0.016 0.000 0.974 60 S CB 0.622 63.814 63.200 -0.014 0.000 1.001 60 S HN 0.877 nan 8.310 nan 0.000 0.584 61 G N 0.250 109.027 108.800 -0.038 0.000 3.839 61 G HA2 0.226 4.186 3.960 -0.000 0.000 0.286 61 G HA3 0.226 4.186 3.960 -0.000 0.000 0.286 61 G C 0.224 175.082 174.900 -0.069 0.000 1.005 61 G CA -0.405 44.661 45.100 -0.055 0.000 0.824 61 G HN 0.647 nan 8.290 nan 0.000 0.489 62 R N 0.757 121.212 120.500 -0.076 0.000 2.637 62 R HA 0.359 4.699 4.340 -0.000 0.000 0.269 62 R C -0.288 175.944 176.300 -0.113 0.000 1.089 62 R CA -0.468 55.587 56.100 -0.074 0.000 1.177 62 R CB 0.547 30.813 30.300 -0.057 0.000 1.091 62 R HN -0.018 nan 8.270 nan 0.000 0.540 63 K N 3.158 123.502 120.400 -0.093 0.000 2.267 63 K HA 0.043 4.363 4.320 -0.000 0.000 0.282 63 K C 1.187 177.700 176.600 -0.145 0.000 1.078 63 K CA -0.339 55.875 56.287 -0.123 0.000 0.903 63 K CB 0.781 33.241 32.500 -0.067 0.000 1.111 63 K HN 0.489 nan 8.250 nan 0.000 0.475 64 I N 4.982 125.377 120.570 -0.291 0.000 2.145 64 I HA -0.219 3.951 4.170 -0.000 0.000 0.244 64 I C 0.022 176.041 176.117 -0.164 0.000 1.075 64 I CA 1.602 62.689 61.300 -0.355 0.000 1.332 64 I CB 0.138 37.744 38.000 -0.657 0.000 1.033 64 I HN 0.561 nan 8.210 nan 0.000 0.410 65 W N -1.452 119.881 121.300 0.055 0.000 2.962 65 W HA 0.373 5.033 4.660 -0.000 0.000 0.341 65 W C -1.620 174.915 176.519 0.027 0.000 1.155 65 W CA -2.287 55.084 57.345 0.044 0.000 1.165 65 W CB -0.999 28.497 29.460 0.060 0.000 1.435 65 W HN -0.275 nan 8.180 nan 0.000 0.546 66 P HA -0.311 nan 4.420 nan 0.000 0.220 66 P C 1.091 178.445 177.300 0.090 0.000 1.142 66 P CA 3.291 66.473 63.100 0.138 0.000 0.801 66 P CB 0.259 32.029 31.700 0.118 0.000 0.764 67 Q N -4.213 115.667 119.800 0.132 0.000 2.282 67 Q HA -0.318 4.022 4.340 -0.000 0.000 0.182 67 Q C 0.832 176.816 176.000 -0.025 0.000 0.609 67 Q CA 2.096 57.931 55.803 0.055 0.000 1.397 67 Q CB -1.730 27.016 28.738 0.012 0.000 1.458 67 Q HN 0.159 nan 8.270 nan 0.000 0.852 68 K N -0.764 119.592 120.400 -0.072 0.000 3.334 68 K HA 0.357 4.677 4.320 -0.000 0.000 0.249 68 K C 0.042 176.426 176.600 -0.361 0.000 1.231 68 K CA 0.988 57.095 56.287 -0.300 0.000 1.266 68 K CB 0.069 32.286 32.500 -0.473 0.000 2.012 68 K HN 0.425 nan 8.250 nan 0.000 0.440 69 H N 0.627 119.717 119.070 0.032 0.000 2.640 69 H HA 0.226 4.782 4.556 -0.000 0.000 0.312 69 H C 0.229 175.556 175.328 -0.001 0.000 1.110 69 H CA 0.201 56.258 56.048 0.013 0.000 1.098 69 H CB 0.109 29.875 29.762 0.007 0.000 1.485 69 H HN 0.271 nan 8.280 nan 0.000 0.526 70 T N -1.415 113.166 114.554 0.044 0.000 2.812 70 T HA 0.031 4.381 4.350 -0.000 0.000 0.264 70 T C 2.177 176.841 174.700 -0.061 0.000 1.042 70 T CA 1.189 63.277 62.100 -0.021 0.000 1.140 70 T CB -0.050 68.782 68.868 -0.059 0.000 0.870 70 T HN 0.714 nan 8.240 nan 0.000 0.445 71 G N 1.084 109.861 108.800 -0.039 0.000 2.339 71 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.209 71 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.209 71 G C 0.426 175.281 174.900 -0.075 0.000 1.015 71 G CA -0.441 44.631 45.100 -0.047 0.000 0.635 71 G HN 0.353 nan 8.290 nan 0.000 0.499 72 R N 1.180 121.587 120.500 -0.155 0.000 2.738 72 R HA 0.646 4.986 4.340 -0.000 0.000 0.275 72 R C 0.741 177.071 176.300 0.049 0.000 1.121 72 R CA 0.399 56.388 56.100 -0.184 0.000 1.207 72 R CB -0.178 29.665 30.300 -0.762 0.000 1.141 72 R HN 0.823 nan 8.270 nan 0.000 0.571 73 A N 1.455 124.381 122.820 0.178 0.000 2.331 73 A HA 0.276 4.596 4.320 -0.000 0.000 0.283 73 A C 0.100 177.671 177.584 -0.021 0.000 1.142 73 A CA -0.594 51.477 52.037 0.057 0.000 0.812 73 A CB 0.236 19.210 19.000 -0.043 0.000 1.074 73 A HN 0.681 nan 8.150 nan 0.000 0.497 74 R N 2.392 122.827 120.500 -0.108 0.000 2.523 74 R HA 0.189 4.529 4.340 -0.000 0.000 0.281 74 R C -0.842 175.222 176.300 -0.393 0.000 0.969 74 R CA 0.682 56.705 56.100 -0.129 0.000 1.093 74 R CB 0.004 30.255 30.300 -0.082 0.000 0.917 74 R HN 0.733 nan 8.270 nan 0.000 0.408 75 H N 0.556 119.581 119.070 -0.075 0.000 3.008 75 H HA 0.383 4.939 4.556 -0.000 0.000 0.354 75 H C 0.073 175.290 175.328 -0.185 0.000 1.252 75 H CA -0.295 55.666 56.048 -0.145 0.000 1.117 75 H CB 2.004 31.571 29.762 -0.325 0.000 1.857 75 H HN 0.773 nan 8.280 nan 0.000 0.547 76 G N -0.025 108.777 108.800 0.003 0.000 3.441 76 G HA2 0.120 4.080 3.960 -0.000 0.000 0.195 76 G HA3 0.120 4.080 3.960 -0.000 0.000 0.195 76 G C -0.252 174.499 174.900 -0.248 0.000 1.633 76 G CA -0.283 44.754 45.100 -0.105 0.000 0.895 76 G HN 0.665 nan 8.290 nan 0.000 0.654 77 D N 0.212 120.455 120.400 -0.262 0.000 2.340 77 D HA 0.134 4.774 4.640 -0.000 0.000 0.251 77 D C 1.547 177.453 176.300 -0.656 0.000 1.080 77 D CA -0.562 53.226 54.000 -0.352 0.000 0.971 77 D CB 1.829 42.506 40.800 -0.204 0.000 1.137 77 D HN 0.466 nan 8.370 nan 0.000 0.475 78 I N -2.917 117.186 120.570 -0.778 0.000 3.334 78 I HA 0.149 4.319 4.170 -0.000 0.000 0.282 78 I C 1.573 177.316 176.117 -0.624 0.000 1.313 78 I CA 0.192 60.753 61.300 -1.232 0.000 1.396 78 I CB -0.402 37.044 38.000 -0.925 0.000 1.054 78 I HN 0.377 nan 8.210 nan 0.000 0.495 79 G N 1.291 109.943 108.800 -0.248 0.000 2.650 79 G HA2 0.247 4.207 3.960 -0.000 0.000 0.214 79 G HA3 0.247 4.207 3.960 -0.000 0.000 0.214 79 G C 0.945 175.841 174.900 -0.006 0.000 1.136 79 G CA 0.287 45.412 45.100 0.042 0.000 0.789 79 G HN 0.582 nan 8.290 nan 0.000 0.536 80 A N 1.076 123.844 122.820 -0.086 0.000 2.565 80 A HA 0.356 4.676 4.320 -0.000 0.000 0.237 80 A C -0.504 177.172 177.584 0.153 0.000 1.053 80 A CA -0.466 51.606 52.037 0.058 0.000 0.755 80 A CB 0.372 19.462 19.000 0.150 0.000 0.980 80 A HN 0.126 nan 8.150 nan 0.000 0.506 81 P HA -0.197 nan 4.420 nan 0.000 0.221 81 P C 0.860 178.201 177.300 0.068 0.000 1.141 81 P CA 1.600 64.727 63.100 0.046 0.000 0.794 81 P CB -0.152 31.535 31.700 -0.023 0.000 0.764 82 I N -7.831 112.803 120.570 0.107 0.000 3.861 82 I HA 0.218 4.388 4.170 -0.000 0.000 0.329 82 I C 0.497 176.558 176.117 -0.094 0.000 1.321 82 I CA 0.216 61.519 61.300 0.005 0.000 1.126 82 I CB -0.540 37.431 38.000 -0.048 0.000 1.018 82 I HN -0.266 nan 8.210 nan 0.000 0.407 83 F N 0.464 120.373 119.950 -0.068 0.000 2.639 83 F HA 0.358 4.885 4.527 -0.000 0.000 0.300 83 F C 1.486 177.256 175.800 -0.050 0.000 1.109 83 F CA -0.038 57.904 58.000 -0.096 0.000 1.335 83 F CB 0.347 39.255 39.000 -0.152 0.000 1.014 83 F HN -0.051 nan 8.300 nan 0.000 0.537 84 V N 0.401 120.368 119.914 0.088 0.000 0.614 84 V HA -0.454 3.666 4.120 -0.000 0.000 0.092 84 V C 2.222 178.386 176.094 0.117 0.000 1.640 84 V CA 2.077 64.420 62.300 0.072 0.000 3.331 84 V CB -1.509 30.340 31.823 0.044 0.000 0.607 84 V HN 0.404 nan 8.190 nan 0.000 0.622 85 G N 0.346 109.238 108.800 0.153 0.000 2.471 85 G HA2 0.234 4.194 3.960 -0.000 0.000 0.219 85 G HA3 0.234 4.194 3.960 -0.000 0.000 0.219 85 G C 0.772 175.880 174.900 0.346 0.000 1.125 85 G CA 1.103 46.344 45.100 0.235 0.000 0.775 85 G HN 1.420 nan 8.290 nan 0.000 0.548 86 G N -0.126 108.834 108.800 0.267 0.000 2.846 86 G HA2 0.398 4.358 3.960 -0.000 0.000 0.257 86 G HA3 0.398 4.358 3.960 -0.000 0.000 0.257 86 G C 0.674 175.646 174.900 0.120 0.000 1.253 86 G CA 0.103 45.336 45.100 0.221 0.000 0.918 86 G HN 0.491 nan 8.290 nan 0.000 0.597 87 G N -2.029 106.809 108.800 0.064 0.000 2.507 87 G HA2 0.487 4.447 3.960 -0.000 0.000 0.271 87 G HA3 0.487 4.447 3.960 -0.000 0.000 0.271 87 G C -0.038 174.863 174.900 0.002 0.000 1.189 87 G CA 0.088 45.193 45.100 0.007 0.000 0.859 87 G HN 1.055 nan 8.290 nan 0.000 0.542 88 V N 1.407 121.314 119.914 -0.012 0.000 2.834 88 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 88 V C 0.935 176.995 176.094 -0.056 0.000 1.066 88 V CA -0.359 61.930 62.300 -0.017 0.000 1.052 88 V CB 1.289 33.111 31.823 -0.000 0.000 1.021 88 V HN 0.561 nan 8.190 nan 0.000 0.480 89 V N 4.687 124.547 119.914 -0.091 0.000 5.856 89 V HA 0.138 4.258 4.120 -0.000 0.000 0.254 89 V C 0.972 176.956 176.094 -0.183 0.000 1.440 89 V CA 0.158 62.317 62.300 -0.236 0.000 0.700 89 V CB -0.524 31.119 31.823 -0.299 0.000 1.340 89 V HN 0.788 nan 8.190 nan 0.000 0.353 90 F N 2.192 122.151 119.950 0.015 0.000 2.646 90 F HA 0.274 4.801 4.527 -0.000 0.000 0.320 90 F C 1.368 177.177 175.800 0.014 0.000 1.307 90 F CA -0.254 57.754 58.000 0.012 0.000 1.431 90 F CB -1.762 37.244 39.000 0.011 0.000 1.297 90 F HN 0.369 nan 8.300 nan 0.000 0.556 91 G N 1.668 110.548 108.800 0.134 0.000 2.594 91 G HA2 0.261 4.221 3.960 -0.000 0.000 0.243 91 G HA3 0.261 4.221 3.960 -0.000 0.000 0.243 91 G C -2.220 172.739 174.900 0.097 0.000 1.229 91 G CA -0.978 44.177 45.100 0.093 0.000 0.843 91 G HN 0.097 nan 8.290 nan 0.000 0.578 92 P HA 0.234 nan 4.420 nan 0.000 0.271 92 P C -0.740 176.599 177.300 0.064 0.000 1.216 92 P CA -0.007 63.139 63.100 0.076 0.000 0.776 92 P CB 1.287 33.032 31.700 0.076 0.000 0.881 93 K N 2.605 123.044 120.400 0.064 0.000 2.340 93 K HA 0.497 4.817 4.320 -0.000 0.000 0.244 93 K C -2.320 174.316 176.600 0.061 0.000 0.973 93 K CA -2.274 54.044 56.287 0.052 0.000 0.828 93 K CB 1.295 33.822 32.500 0.044 0.000 1.226 93 K HN 0.369 nan 8.250 nan 0.000 0.437 94 P HA 0.101 nan 4.420 nan 0.000 0.267 94 P C -0.609 176.736 177.300 0.075 0.000 1.200 94 P CA 0.098 63.235 63.100 0.062 0.000 0.772 94 P CB 0.611 32.334 31.700 0.038 0.000 0.855 95 R N -0.102 120.471 120.500 0.121 0.000 2.687 95 R HA 0.333 4.673 4.340 -0.000 0.000 0.265 95 R C -1.481 174.932 176.300 0.188 0.000 1.048 95 R CA -0.910 55.255 56.100 0.107 0.000 0.884 95 R CB 0.664 30.989 30.300 0.041 0.000 1.258 95 R HN 0.275 nan 8.270 nan 0.000 0.469 96 D N 1.545 122.011 120.400 0.110 0.000 2.350 96 D HA 0.077 4.717 4.640 -0.000 0.000 0.249 96 D C -0.443 175.948 176.300 0.152 0.000 1.119 96 D CA 0.089 54.172 54.000 0.138 0.000 0.886 96 D CB 0.685 41.526 40.800 0.070 0.000 1.195 96 D HN 0.647 nan 8.370 nan 0.000 0.437 97 Y N 1.195 121.503 120.300 0.015 0.000 2.444 97 Y HA 0.014 4.564 4.550 -0.000 0.000 0.249 97 Y C 1.569 177.535 175.900 0.110 0.000 1.134 97 Y CA -0.395 57.728 58.100 0.037 0.000 1.261 97 Y CB 0.606 39.071 38.460 0.008 0.000 1.143 97 Y HN 0.345 nan 8.280 nan 0.000 0.523 98 S N 0.306 116.135 115.700 0.215 0.000 2.634 98 S HA 0.409 4.879 4.470 -0.000 0.000 0.261 98 S C -0.786 174.042 174.600 0.381 0.000 1.271 98 S CA -0.277 58.047 58.200 0.206 0.000 0.985 98 S CB 0.756 63.980 63.200 0.041 0.000 0.968 98 S HN 0.272 nan 8.310 nan 0.000 0.568 99 Y N -3.217 117.187 120.300 0.174 0.000 2.656 99 Y HA 0.565 5.115 4.550 -0.000 0.000 0.334 99 Y C -0.698 175.356 175.900 0.257 0.000 1.179 99 Y CA -1.244 56.958 58.100 0.169 0.000 1.050 99 Y CB 0.495 39.030 38.460 0.125 0.000 1.308 99 Y HN 0.486 nan 8.280 nan 0.000 0.456 100 T N 3.685 118.369 114.554 0.218 0.000 3.579 100 T HA 0.264 4.614 4.350 -0.000 0.000 0.328 100 T C -0.292 174.345 174.700 -0.105 0.000 1.481 100 T CA -0.265 61.865 62.100 0.051 0.000 1.144 100 T CB -0.712 68.183 68.868 0.044 0.000 1.205 100 T HN 0.608 nan 8.240 nan 0.000 0.812 101 L N 4.397 125.364 121.223 -0.426 0.000 2.540 101 L HA 0.232 4.572 4.340 -0.000 0.000 0.276 101 L C -2.172 174.428 176.870 -0.451 0.000 1.212 101 L CA -1.601 52.902 54.840 -0.562 0.000 0.893 101 L CB 0.000 41.296 42.059 -1.272 0.000 1.138 101 L HN 0.198 nan 8.230 nan 0.000 0.491 102 P HA -0.030 nan 4.420 nan 0.000 0.256 102 P C 0.077 177.239 177.300 -0.230 0.000 1.173 102 P CA 0.321 63.309 63.100 -0.187 0.000 0.768 102 P CB 0.308 31.939 31.700 -0.113 0.000 0.758 103 K N 3.208 123.490 120.400 -0.196 0.000 2.089 103 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 103 K C 1.646 178.160 176.600 -0.143 0.000 1.048 103 K CA 1.744 57.923 56.287 -0.179 0.000 0.926 103 K CB -0.163 32.268 32.500 -0.116 0.000 0.714 103 K HN 0.434 nan 8.250 nan 0.000 0.448 104 K N 0.539 120.874 120.400 -0.108 0.000 2.074 104 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 104 K C 2.041 178.590 176.600 -0.084 0.000 1.048 104 K CA 1.593 57.832 56.287 -0.080 0.000 0.926 104 K CB -0.184 32.282 32.500 -0.058 0.000 0.713 104 K HN -0.003 nan 8.250 nan 0.000 0.444 105 V N 1.724 121.573 119.914 -0.109 0.000 2.626 105 V HA -0.196 3.924 4.120 -0.000 0.000 0.252 105 V C 2.199 178.218 176.094 -0.125 0.000 1.067 105 V CA 1.422 63.660 62.300 -0.103 0.000 1.081 105 V CB -0.561 31.191 31.823 -0.118 0.000 0.686 105 V HN 0.290 nan 8.190 nan 0.000 0.468 106 R N 0.373 120.761 120.500 -0.186 0.000 2.062 106 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 106 R C 2.344 178.603 176.300 -0.068 0.000 1.136 106 R CA 0.984 56.981 56.100 -0.172 0.000 0.948 106 R CB -0.555 29.596 30.300 -0.248 0.000 0.845 106 R HN 0.393 nan 8.270 nan 0.000 0.430 107 K N 1.351 121.709 120.400 -0.069 0.000 2.009 107 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 107 K C 1.969 178.558 176.600 -0.019 0.000 1.049 107 K CA 0.931 57.191 56.287 -0.044 0.000 0.929 107 K CB -0.367 32.092 32.500 -0.067 0.000 0.714 107 K HN 0.021 nan 8.250 nan 0.000 0.440 108 K N 0.424 120.809 120.400 -0.024 0.000 2.034 108 K HA -0.151 4.169 4.320 -0.000 0.000 0.214 108 K C 2.203 178.819 176.600 0.027 0.000 1.051 108 K CA 1.942 58.229 56.287 -0.001 0.000 0.931 108 K CB -0.854 31.644 32.500 -0.004 0.000 0.715 108 K HN 0.365 nan 8.250 nan 0.000 0.446 109 G N 1.578 110.391 108.800 0.022 0.000 2.433 109 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 109 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 109 G C 1.704 176.648 174.900 0.075 0.000 1.186 109 G CA 0.643 45.771 45.100 0.046 0.000 0.779 109 G HN 0.270 nan 8.290 nan 0.000 0.543 110 L N 0.644 121.918 121.223 0.085 0.000 2.010 110 L HA -0.247 4.093 4.340 -0.000 0.000 0.219 110 L C 3.332 180.324 176.870 0.203 0.000 1.077 110 L CA 2.050 56.976 54.840 0.143 0.000 0.773 110 L CB -0.531 41.636 42.059 0.181 0.000 0.892 110 L HN 0.348 nan 8.230 nan 0.000 0.436 111 A N -0.491 122.439 122.820 0.184 0.000 1.873 111 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 111 A C 2.186 179.869 177.584 0.166 0.000 1.193 111 A CA 2.353 54.514 52.037 0.206 0.000 0.629 111 A CB -0.626 18.419 19.000 0.075 0.000 0.826 111 A HN 0.510 nan 8.150 nan 0.000 0.447 112 M N -0.758 118.908 119.600 0.110 0.000 2.149 112 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 112 M C 2.496 178.850 176.300 0.089 0.000 1.064 112 M CA 1.300 56.657 55.300 0.094 0.000 1.102 112 M CB -0.437 32.210 32.600 0.079 0.000 1.369 112 M HN 0.540 nan 8.290 nan 0.000 0.408 113 A N 0.022 122.891 122.820 0.082 0.000 1.834 113 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 113 A C 2.157 179.764 177.584 0.038 0.000 1.203 113 A CA 2.072 54.142 52.037 0.056 0.000 0.621 113 A CB -1.212 17.814 19.000 0.044 0.000 0.841 113 A HN 0.273 nan 8.150 nan 0.000 0.446 114 V N 0.084 120.003 119.914 0.008 0.000 2.252 114 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 114 V C 3.036 179.176 176.094 0.076 0.000 1.056 114 V CA 2.286 64.566 62.300 -0.034 0.000 1.022 114 V CB -1.632 30.063 31.823 -0.214 0.000 0.641 114 V HN 0.706 nan 8.190 nan 0.000 0.445 115 A N 0.627 123.523 122.820 0.127 0.000 1.859 115 A HA -0.424 3.896 4.320 -0.000 0.000 0.218 115 A C 2.055 179.699 177.584 0.101 0.000 1.242 115 A CA 2.858 54.977 52.037 0.138 0.000 0.661 115 A CB -1.262 17.815 19.000 0.129 0.000 0.842 115 A HN 0.671 nan 8.150 nan 0.000 0.455 116 D N -1.271 119.179 120.400 0.083 0.000 2.160 116 D HA -0.269 4.371 4.640 -0.000 0.000 0.189 116 D C 2.036 178.373 176.300 0.062 0.000 1.003 116 D CA 2.228 56.269 54.000 0.068 0.000 0.846 116 D CB -0.185 40.653 40.800 0.063 0.000 0.949 116 D HN 0.297 nan 8.370 nan 0.000 0.446 117 R N -0.026 120.508 120.500 0.057 0.000 2.127 117 R HA 0.001 4.341 4.340 -0.000 0.000 0.238 117 R C 1.990 178.327 176.300 0.062 0.000 1.134 117 R CA 1.641 57.771 56.100 0.050 0.000 0.975 117 R CB -0.842 29.480 30.300 0.035 0.000 0.865 117 R HN 0.316 nan 8.270 nan 0.000 0.447 118 A N -0.147 122.721 122.820 0.081 0.000 1.898 118 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 118 A C 2.168 179.796 177.584 0.073 0.000 1.183 118 A CA 1.216 53.309 52.037 0.094 0.000 0.622 118 A CB -0.493 18.592 19.000 0.141 0.000 0.824 118 A HN 0.361 nan 8.150 nan 0.000 0.444 119 R N 0.262 120.805 120.500 0.071 0.000 2.120 119 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 119 R C 1.610 177.937 176.300 0.046 0.000 1.123 119 R CA 1.677 57.811 56.100 0.057 0.000 0.975 119 R CB -0.251 30.083 30.300 0.057 0.000 0.866 119 R HN 0.652 nan 8.270 nan 0.000 0.446 120 E N -1.026 119.202 120.200 0.046 0.000 2.338 120 E HA -0.042 4.308 4.350 -0.000 0.000 0.197 120 E C 0.991 177.613 176.600 0.035 0.000 1.007 120 E CA 0.607 57.031 56.400 0.038 0.000 0.849 120 E CB 0.120 29.843 29.700 0.039 0.000 0.774 120 E HN 0.677 nan 8.360 nan 0.000 0.506 121 G N 1.568 110.392 108.800 0.040 0.000 2.179 121 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 121 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 121 G C 0.923 175.845 174.900 0.037 0.000 0.977 121 G CA 0.473 45.594 45.100 0.035 0.000 0.641 121 G HN 0.081 nan 8.290 nan 0.000 0.533 122 K N -0.500 119.926 120.400 0.043 0.000 2.487 122 K HA 0.286 4.606 4.320 -0.000 0.000 0.192 122 K C 1.124 177.760 176.600 0.061 0.000 1.027 122 K CA -0.057 56.259 56.287 0.049 0.000 1.054 122 K CB 0.053 32.582 32.500 0.048 0.000 0.824 122 K HN 0.554 nan 8.250 nan 0.000 0.510 123 L N 1.017 122.278 121.223 0.063 0.000 2.418 123 L HA 0.410 4.750 4.340 -0.000 0.000 0.265 123 L C -0.753 176.158 176.870 0.068 0.000 1.143 123 L CA -0.547 54.340 54.840 0.078 0.000 0.809 123 L CB 0.696 42.816 42.059 0.101 0.000 1.124 123 L HN -0.003 nan 8.230 nan 0.000 0.456 124 L N 5.752 127.024 121.223 0.081 0.000 2.753 124 L HA 0.394 4.734 4.340 -0.000 0.000 0.259 124 L C -1.782 175.131 176.870 0.070 0.000 0.958 124 L CA -0.458 54.419 54.840 0.061 0.000 0.955 124 L CB 1.352 43.454 42.059 0.072 0.000 1.317 124 L HN 0.609 nan 8.230 nan 0.000 0.436 125 L N 4.946 126.180 121.223 0.018 0.000 2.262 125 L HA 0.887 5.227 4.340 -0.000 0.000 0.288 125 L C 0.314 177.155 176.870 -0.048 0.000 1.035 125 L CA -0.762 54.088 54.840 0.017 0.000 0.820 125 L CB 1.085 43.110 42.059 -0.057 0.000 1.204 125 L HN 0.462 nan 8.230 nan 0.000 0.424 126 V N 0.564 120.439 119.914 -0.065 0.000 3.503 126 V HA 0.656 4.776 4.120 -0.000 0.000 0.294 126 V C 0.292 176.252 176.094 -0.224 0.000 1.102 126 V CA 0.244 62.458 62.300 -0.143 0.000 0.979 126 V CB 1.855 33.617 31.823 -0.102 0.000 1.240 126 V HN 0.898 nan 8.190 nan 0.000 0.444 127 E N 0.110 120.158 120.200 -0.253 0.000 3.297 127 E HA 0.331 4.681 4.350 -0.000 0.000 0.232 127 E C 0.997 177.503 176.600 -0.157 0.000 1.143 127 E CA 0.492 56.767 56.400 -0.209 0.000 1.741 127 E CB -0.424 29.162 29.700 -0.191 0.000 1.925 127 E HN 1.224 nan 8.360 nan 0.000 0.924 128 A N 1.892 124.677 122.820 -0.060 0.000 2.898 128 A HA 0.181 4.501 4.320 -0.000 0.000 0.288 128 A C -0.677 177.148 177.584 0.400 0.000 1.771 128 A CA 0.057 52.165 52.037 0.118 0.000 1.383 128 A CB -1.406 17.647 19.000 0.088 0.000 1.028 128 A HN 0.185 nan 8.150 nan 0.000 0.595 129 F N 2.165 122.231 119.950 0.193 0.000 2.467 129 F HA 0.387 4.914 4.527 -0.000 0.000 0.349 129 F C 1.392 177.194 175.800 0.004 0.000 1.182 129 F CA -0.812 57.140 58.000 -0.081 0.000 1.279 129 F CB 0.254 39.099 39.000 -0.258 0.000 1.626 129 F HN 0.625 nan 8.300 nan 0.000 0.596 130 A N 1.616 124.740 122.820 0.506 0.000 2.119 130 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 130 A C 2.043 179.784 177.584 0.261 0.000 1.153 130 A CA 0.905 53.158 52.037 0.359 0.000 0.692 130 A CB -0.734 18.491 19.000 0.374 0.000 0.799 130 A HN 0.586 nan 8.150 nan 0.000 0.458 131 G N 0.482 109.405 108.800 0.206 0.000 3.090 131 G HA2 0.363 4.323 3.960 -0.000 0.000 0.259 131 G HA3 0.363 4.323 3.960 -0.000 0.000 0.259 131 G C 0.358 175.232 174.900 -0.043 0.000 0.797 131 G CA 0.194 45.334 45.100 0.067 0.000 2.032 131 G HN 0.308 nan 8.290 nan 0.000 0.614 132 V N 1.893 121.813 119.914 0.011 0.000 3.681 132 V HA 0.093 4.213 4.120 -0.000 0.000 0.298 132 V C 0.867 176.942 176.094 -0.031 0.000 1.097 132 V CA -0.319 61.971 62.300 -0.017 0.000 1.125 132 V CB 0.016 31.851 31.823 0.020 0.000 1.140 132 V HN 0.921 nan 8.190 nan 0.000 0.476 133 N N 1.724 120.401 118.700 -0.038 0.000 2.585 133 N HA -0.165 4.575 4.740 -0.000 0.000 0.304 133 N C 0.341 175.822 175.510 -0.048 0.000 1.325 133 N CA 0.318 53.345 53.050 -0.039 0.000 0.678 133 N CB -0.432 38.045 38.487 -0.017 0.000 1.015 133 N HN 1.218 nan 8.380 nan 0.000 0.518 134 G N 1.596 110.350 108.800 -0.076 0.000 2.249 134 G HA2 0.034 3.994 3.960 -0.000 0.000 0.281 134 G HA3 0.034 3.994 3.960 -0.000 0.000 0.281 134 G C 0.414 175.284 174.900 -0.051 0.000 0.862 134 G CA 0.436 45.484 45.100 -0.087 0.000 1.237 134 G HN 0.566 nan 8.290 nan 0.000 0.340 135 K N 2.595 122.980 120.400 -0.025 0.000 3.088 135 K HA 0.289 4.609 4.320 -0.000 0.000 0.193 135 K C 1.383 178.001 176.600 0.031 0.000 1.176 135 K CA 0.105 56.392 56.287 -0.001 0.000 0.907 135 K CB -0.397 32.108 32.500 0.008 0.000 1.139 135 K HN 0.321 nan 8.250 nan 0.000 0.597 136 T N 1.235 115.802 114.554 0.023 0.000 2.242 136 T HA -0.428 3.922 4.350 -0.000 0.000 0.183 136 T C 1.394 176.174 174.700 0.133 0.000 1.620 136 T CA 2.439 64.580 62.100 0.068 0.000 0.948 136 T CB -0.500 68.391 68.868 0.039 0.000 0.770 136 T HN 0.582 nan 8.240 nan 0.000 0.460 137 K N 0.884 121.342 120.400 0.096 0.000 2.044 137 K HA -0.298 4.022 4.320 -0.000 0.000 0.224 137 K C 2.342 179.011 176.600 0.115 0.000 1.056 137 K CA 2.471 58.816 56.287 0.098 0.000 0.962 137 K CB -0.448 32.092 32.500 0.067 0.000 0.730 137 K HN 0.634 nan 8.250 nan 0.000 0.453 138 E N -0.300 119.960 120.200 0.101 0.000 2.068 138 E HA -0.263 4.087 4.350 -0.000 0.000 0.207 138 E C 1.952 178.639 176.600 0.145 0.000 1.032 138 E CA 1.921 58.385 56.400 0.107 0.000 0.839 138 E CB -0.389 29.358 29.700 0.078 0.000 0.758 138 E HN 0.321 nan 8.360 nan 0.000 0.457 139 F N 1.361 121.334 119.950 0.039 0.000 2.134 139 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 139 F C 2.173 178.100 175.800 0.213 0.000 1.097 139 F CA 0.961 58.993 58.000 0.053 0.000 1.264 139 F CB -0.255 38.690 39.000 -0.091 0.000 1.001 139 F HN -0.033 nan 8.300 nan 0.000 0.479 140 L N 0.907 122.223 121.223 0.154 0.000 1.971 140 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 140 L C 2.639 179.551 176.870 0.071 0.000 1.072 140 L CA 2.314 57.252 54.840 0.163 0.000 0.758 140 L CB -1.569 40.618 42.059 0.213 0.000 0.889 140 L HN 0.222 nan 8.230 nan 0.000 0.433 141 A N -1.463 121.403 122.820 0.076 0.000 1.873 141 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 141 A C 2.205 179.811 177.584 0.036 0.000 1.193 141 A CA 2.067 54.136 52.037 0.054 0.000 0.629 141 A CB -1.705 17.334 19.000 0.064 0.000 0.826 141 A HN 0.743 nan 8.150 nan 0.000 0.447 142 W N 0.580 121.799 121.300 -0.135 0.000 2.321 142 W HA -0.230 4.430 4.660 -0.000 0.000 0.306 142 W C 2.451 178.856 176.519 -0.190 0.000 1.217 142 W CA 2.703 59.965 57.345 -0.138 0.000 1.257 142 W CB -0.165 29.217 29.460 -0.130 0.000 1.145 142 W HN 0.397 nan 8.180 nan 0.000 0.509 143 A N 0.357 123.226 122.820 0.082 0.000 1.908 143 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 143 A C 2.019 179.577 177.584 -0.042 0.000 1.181 143 A CA 2.113 54.187 52.037 0.062 0.000 0.627 143 A CB -1.076 17.946 19.000 0.036 0.000 0.818 143 A HN 0.420 nan 8.150 nan 0.000 0.445 144 K N -0.540 119.833 120.400 -0.044 0.000 2.009 144 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 144 K C 1.946 178.455 176.600 -0.152 0.000 1.049 144 K CA 1.653 57.896 56.287 -0.074 0.000 0.929 144 K CB -0.174 32.297 32.500 -0.048 0.000 0.714 144 K HN 0.417 nan 8.250 nan 0.000 0.440 145 E N -0.032 120.033 120.200 -0.225 0.000 2.118 145 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 145 E C 1.711 178.087 176.600 -0.374 0.000 0.992 145 E CA 1.280 57.504 56.400 -0.293 0.000 0.804 145 E CB -0.129 29.354 29.700 -0.363 0.000 0.741 145 E HN 0.448 nan 8.360 nan 0.000 0.458 146 A N -0.135 122.368 122.820 -0.529 0.000 2.235 146 A HA 0.238 4.558 4.320 -0.000 0.000 0.208 146 A C 1.474 178.932 177.584 -0.210 0.000 1.172 146 A CA 1.017 52.757 52.037 -0.496 0.000 0.786 146 A CB -0.127 18.382 19.000 -0.819 0.000 0.804 146 A HN 0.264 nan 8.150 nan 0.000 0.479 147 G N -0.878 107.830 108.800 -0.154 0.000 2.203 147 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.231 147 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.231 147 G C -0.190 174.689 174.900 -0.036 0.000 1.058 147 G CA 0.134 45.182 45.100 -0.086 0.000 0.781 147 G HN 0.581 nan 8.290 nan 0.000 0.496 148 L N 0.906 122.125 121.223 -0.007 0.000 2.408 148 L HA 0.351 4.691 4.340 -0.000 0.000 0.257 148 L C 0.921 177.693 176.870 -0.164 0.000 1.053 148 L CA -0.589 54.284 54.840 0.054 0.000 0.922 148 L CB 0.948 43.238 42.059 0.385 0.000 1.261 148 L HN 0.224 nan 8.230 nan 0.000 0.458 149 D N 0.756 120.968 120.400 -0.314 0.000 2.162 149 D HA 0.000 4.640 4.640 -0.000 0.000 0.203 149 D C 1.431 177.202 176.300 -0.883 0.000 0.967 149 D CA 1.107 54.858 54.000 -0.415 0.000 0.840 149 D CB 0.213 40.851 40.800 -0.270 0.000 0.972 149 D HN 0.563 nan 8.370 nan 0.000 0.482 150 G N -1.072 106.973 108.800 -1.259 0.000 2.147 150 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.128 150 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.128 150 G C 0.948 175.433 174.900 -0.692 0.000 1.026 150 G CA 0.294 44.274 45.100 -1.867 0.000 0.693 150 G HN 0.262 nan 8.290 nan 0.000 0.499 151 S N -0.272 115.182 115.700 -0.409 0.000 2.441 151 S HA 0.207 4.677 4.470 -0.000 0.000 0.224 151 S C 0.759 175.309 174.600 -0.084 0.000 1.043 151 S CA 0.597 58.685 58.200 -0.187 0.000 0.948 151 S CB 0.378 63.493 63.200 -0.142 0.000 0.810 151 S HN 0.637 nan 8.310 nan 0.000 0.504 152 E N 2.086 122.254 120.200 -0.055 0.000 2.183 152 E HA 0.395 4.745 4.350 -0.000 0.000 0.271 152 E C -0.672 176.046 176.600 0.197 0.000 0.919 152 E CA -0.476 55.959 56.400 0.058 0.000 0.781 152 E CB 1.601 31.337 29.700 0.061 0.000 1.140 152 E HN 0.273 nan 8.360 nan 0.000 0.402 153 S N 0.994 116.810 115.700 0.192 0.000 2.576 153 S HA 0.330 4.800 4.470 -0.000 0.000 0.276 153 S C 0.067 174.805 174.600 0.231 0.000 1.339 153 S CA -0.765 57.583 58.200 0.247 0.000 1.039 153 S CB 0.788 64.068 63.200 0.133 0.000 0.902 153 S HN 0.247 nan 8.310 nan 0.000 0.516 154 V N 2.900 122.953 119.914 0.232 0.000 2.656 154 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 154 V C -0.657 175.474 176.094 0.062 0.000 1.051 154 V CA -0.877 61.528 62.300 0.176 0.000 0.893 154 V CB 1.576 33.567 31.823 0.281 0.000 0.999 154 V HN 0.879 nan 8.190 nan 0.000 0.426 155 L N 5.476 126.730 121.223 0.052 0.000 2.287 155 L HA 0.556 4.896 4.340 -0.000 0.000 0.280 155 L C -0.666 176.219 176.870 0.025 0.000 1.055 155 L CA -0.131 54.713 54.840 0.007 0.000 0.863 155 L CB 0.809 42.864 42.059 -0.007 0.000 1.245 155 L HN 0.641 nan 8.230 nan 0.000 0.432 156 L N 6.850 128.068 121.223 -0.007 0.000 2.259 156 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 156 L C -0.155 176.709 176.870 -0.010 0.000 1.051 156 L CA -0.180 54.670 54.840 0.017 0.000 0.824 156 L CB 1.145 43.170 42.059 -0.057 0.000 1.206 156 L HN 0.477 nan 8.230 nan 0.000 0.429 157 V N 2.517 122.455 119.914 0.040 0.000 2.966 157 V HA 0.993 5.113 4.120 -0.000 0.000 0.317 157 V C -0.151 175.986 176.094 0.071 0.000 1.070 157 V CA 0.168 62.485 62.300 0.028 0.000 1.008 157 V CB 1.701 33.539 31.823 0.026 0.000 1.070 157 V HN 0.984 nan 8.190 nan 0.000 0.457 158 T N 1.261 115.843 114.554 0.047 0.000 3.066 158 T HA 0.333 4.683 4.350 -0.000 0.000 0.358 158 T C 0.467 175.178 174.700 0.020 0.000 1.838 158 T CA 0.153 62.297 62.100 0.072 0.000 1.057 158 T CB 0.172 69.098 68.868 0.096 0.000 1.814 158 T HN 1.648 nan 8.240 nan 0.000 0.515 159 G N 1.584 110.403 108.800 0.032 0.000 2.777 159 G HA2 0.133 4.093 3.960 -0.000 0.000 0.211 159 G HA3 0.133 4.093 3.960 -0.000 0.000 0.211 159 G C 0.553 175.442 174.900 -0.019 0.000 1.149 159 G CA 0.049 45.153 45.100 0.007 0.000 0.785 159 G HN 0.901 nan 8.290 nan 0.000 0.536 160 N N 0.935 119.618 118.700 -0.027 0.000 2.400 160 N HA 0.054 4.794 4.740 -0.000 0.000 0.267 160 N C 1.105 176.545 175.510 -0.117 0.000 1.208 160 N CA -0.109 52.900 53.050 -0.068 0.000 0.951 160 N CB 0.349 38.784 38.487 -0.086 0.000 1.227 160 N HN 0.258 nan 8.380 nan 0.000 0.488 161 E N 2.405 122.549 120.200 -0.093 0.000 2.267 161 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 161 E C 1.185 177.704 176.600 -0.135 0.000 0.998 161 E CA 0.872 57.209 56.400 -0.105 0.000 0.830 161 E CB 0.168 29.822 29.700 -0.076 0.000 0.751 161 E HN 0.655 nan 8.360 nan 0.000 0.491 162 L N -0.228 120.910 121.223 -0.141 0.000 2.068 162 L HA -0.129 4.211 4.340 -0.000 0.000 0.204 162 L C 2.300 179.027 176.870 -0.239 0.000 1.076 162 L CA 0.848 55.593 54.840 -0.157 0.000 0.753 162 L CB -0.415 41.570 42.059 -0.123 0.000 0.910 162 L HN -0.035 nan 8.230 nan 0.000 0.439 163 V N -0.540 119.175 119.914 -0.332 0.000 2.594 163 V HA -0.269 3.851 4.120 -0.000 0.000 0.253 163 V C 2.684 178.473 176.094 -0.507 0.000 1.069 163 V CA 1.450 63.425 62.300 -0.542 0.000 1.082 163 V CB -0.660 30.626 31.823 -0.896 0.000 0.680 163 V HN 0.343 nan 8.190 nan 0.000 0.469 164 R N 0.604 120.891 120.500 -0.355 0.000 2.064 164 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 164 R C 2.516 178.632 176.300 -0.306 0.000 1.144 164 R CA 1.518 57.434 56.100 -0.306 0.000 0.932 164 R CB -0.388 29.792 30.300 -0.201 0.000 0.833 164 R HN 0.354 nan 8.270 nan 0.000 0.429 165 R N 0.225 120.586 120.500 -0.231 0.000 2.200 165 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 165 R C 2.098 178.266 176.300 -0.220 0.000 1.127 165 R CA 0.989 56.974 56.100 -0.193 0.000 0.989 165 R CB -0.478 29.739 30.300 -0.138 0.000 0.869 165 R HN 0.294 nan 8.270 nan 0.000 0.459 166 A N 1.789 124.443 122.820 -0.278 0.000 1.834 166 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 166 A C 2.067 179.433 177.584 -0.364 0.000 1.203 166 A CA 1.864 53.744 52.037 -0.260 0.000 0.621 166 A CB -0.812 18.019 19.000 -0.282 0.000 0.841 166 A HN 0.403 nan 8.150 nan 0.000 0.446 167 A N -2.796 119.581 122.820 -0.738 0.000 3.789 167 A HA 0.357 4.677 4.320 -0.000 0.000 0.163 167 A C 1.566 178.889 177.584 -0.436 0.000 1.580 167 A CA 1.553 53.132 52.037 -0.763 0.000 0.919 167 A CB -0.582 17.717 19.000 -1.168 0.000 1.117 167 A HN 0.703 nan 8.150 nan 0.000 0.453 168 R N -2.187 118.067 120.500 -0.410 0.000 1.619 168 R HA -0.247 4.093 4.340 -0.000 0.000 0.059 168 R C 1.505 177.674 176.300 -0.217 0.000 0.951 168 R CA 1.603 57.541 56.100 -0.269 0.000 1.904 168 R CB -1.695 28.473 30.300 -0.219 0.000 0.286 168 R HN 0.724 nan 8.270 nan 0.000 0.719 169 N N 1.319 119.913 118.700 -0.177 0.000 2.635 169 N HA -0.114 4.626 4.740 -0.000 0.000 0.191 169 N C -0.262 175.170 175.510 -0.131 0.000 1.155 169 N CA 0.512 53.488 53.050 -0.123 0.000 0.927 169 N CB -0.138 38.297 38.487 -0.087 0.000 0.976 169 N HN 0.141 nan 8.380 nan 0.000 0.448 170 L N 2.968 124.059 121.223 -0.220 0.000 2.325 170 L HA 0.216 4.556 4.340 -0.000 0.000 0.284 170 L C -1.147 175.549 176.870 -0.290 0.000 1.089 170 L CA -1.600 53.071 54.840 -0.282 0.000 0.836 170 L CB 1.039 42.794 42.059 -0.506 0.000 1.184 170 L HN -0.032 nan 8.230 nan 0.000 0.444 171 P HA -0.239 nan 4.420 nan 0.000 0.215 171 P C 1.039 178.353 177.300 0.023 0.000 1.163 171 P CA 1.855 64.951 63.100 -0.006 0.000 0.894 171 P CB -0.356 31.407 31.700 0.106 0.000 0.791 172 W N 0.043 121.361 121.300 0.030 0.000 3.310 172 W HA 0.359 5.019 4.660 -0.000 0.000 0.259 172 W C -0.637 175.905 176.519 0.039 0.000 1.324 172 W CA -0.248 57.118 57.345 0.036 0.000 1.636 172 W CB -1.079 28.412 29.460 0.052 0.000 1.104 172 W HN -0.292 nan 8.180 nan 0.000 0.722 173 V N 1.452 121.179 119.914 -0.311 0.000 2.823 173 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 173 V C -0.402 175.564 176.094 -0.213 0.000 1.072 173 V CA -0.997 61.109 62.300 -0.324 0.000 0.937 173 V CB 2.162 33.614 31.823 -0.618 0.000 1.013 173 V HN -0.240 nan 8.190 nan 0.000 0.430 174 V N 2.387 122.208 119.914 -0.154 0.000 2.357 174 V HA 0.352 4.472 4.120 -0.000 0.000 0.281 174 V C 0.310 176.321 176.094 -0.138 0.000 1.015 174 V CA -0.251 61.974 62.300 -0.125 0.000 0.827 174 V CB 1.488 33.264 31.823 -0.078 0.000 1.018 174 V HN 0.992 nan 8.190 nan 0.000 0.432 175 T N 4.695 119.144 114.554 -0.175 0.000 2.788 175 T HA 0.691 5.041 4.350 -0.000 0.000 0.287 175 T C -0.797 173.833 174.700 -0.116 0.000 1.007 175 T CA 0.028 62.021 62.100 -0.179 0.000 1.005 175 T CB 0.857 69.590 68.868 -0.224 0.000 1.012 175 T HN 0.697 nan 8.240 nan 0.000 0.530 176 L N 1.931 123.094 121.223 -0.100 0.000 3.355 176 L HA 0.620 4.960 4.340 -0.000 0.000 0.251 176 L C -0.605 176.236 176.870 -0.049 0.000 0.980 176 L CA -0.230 54.571 54.840 -0.065 0.000 1.051 176 L CB 0.218 42.248 42.059 -0.047 0.000 1.710 176 L HN 0.853 nan 8.230 nan 0.000 0.469 177 A N 5.751 128.548 122.820 -0.039 0.000 2.366 177 A HA 0.654 4.974 4.320 -0.000 0.000 0.250 177 A C -1.840 175.741 177.584 -0.004 0.000 1.099 177 A CA -0.049 51.975 52.037 -0.023 0.000 0.794 177 A CB -0.414 18.573 19.000 -0.021 0.000 1.056 177 A HN 0.765 nan 8.150 nan 0.000 0.499 178 P HA -0.083 nan 4.420 nan 0.000 0.220 178 P C 0.474 177.792 177.300 0.031 0.000 1.152 178 P CA 1.208 64.325 63.100 0.028 0.000 0.812 178 P CB 0.147 31.875 31.700 0.047 0.000 0.792 179 E N 0.208 120.422 120.200 0.023 0.000 2.347 179 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 179 E C 2.086 178.700 176.600 0.024 0.000 1.008 179 E CA 1.118 57.533 56.400 0.024 0.000 0.852 179 E CB -1.186 28.523 29.700 0.015 0.000 0.783 179 E HN 0.308 nan 8.360 nan 0.000 0.505 180 G N 0.305 109.113 108.800 0.014 0.000 3.233 180 G HA2 0.042 4.002 3.960 -0.000 0.000 0.227 180 G HA3 0.042 4.002 3.960 -0.000 0.000 0.227 180 G C 0.066 174.977 174.900 0.018 0.000 1.175 180 G CA -0.481 44.626 45.100 0.012 0.000 0.781 180 G HN 0.126 nan 8.290 nan 0.000 0.542 181 L N 2.576 123.813 121.223 0.023 0.000 2.597 181 L HA 0.280 4.620 4.340 -0.000 0.000 0.271 181 L C -0.092 176.803 176.870 0.042 0.000 1.157 181 L CA -0.506 54.342 54.840 0.013 0.000 0.928 181 L CB -0.368 41.689 42.059 -0.004 0.000 1.216 181 L HN 0.412 nan 8.230 nan 0.000 0.481 182 N N 2.008 120.735 118.700 0.044 0.000 2.240 182 N HA 0.414 5.154 4.740 -0.000 0.000 0.302 182 N C 0.778 176.340 175.510 0.086 0.000 1.106 182 N CA -0.470 52.630 53.050 0.084 0.000 0.778 182 N CB 1.393 39.938 38.487 0.098 0.000 1.431 182 N HN 0.223 nan 8.380 nan 0.000 0.479 183 V N -1.021 118.960 119.914 0.112 0.000 2.380 183 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 183 V C 1.821 177.991 176.094 0.127 0.000 1.063 183 V CA 1.484 63.847 62.300 0.105 0.000 1.055 183 V CB -1.346 30.546 31.823 0.115 0.000 0.657 183 V HN 0.774 nan 8.190 nan 0.000 0.455 184 Y N 2.442 122.754 120.300 0.020 0.000 2.070 184 Y HA -0.166 4.384 4.550 -0.000 0.000 0.279 184 Y C 2.377 178.280 175.900 0.005 0.000 1.134 184 Y CA 2.261 60.366 58.100 0.007 0.000 1.113 184 Y CB -0.827 37.624 38.460 -0.015 0.000 0.981 184 Y HN 0.301 nan 8.280 nan 0.000 0.487 185 D N 0.500 120.889 120.400 -0.018 0.000 2.106 185 D HA -0.257 4.383 4.640 -0.000 0.000 0.191 185 D C 2.410 178.639 176.300 -0.117 0.000 0.997 185 D CA 2.195 56.114 54.000 -0.134 0.000 0.834 185 D CB -0.671 40.118 40.800 -0.019 0.000 0.956 185 D HN 0.493 nan 8.370 nan 0.000 0.448 186 I N 0.526 121.065 120.570 -0.052 0.000 2.300 186 I HA -0.275 3.895 4.170 -0.000 0.000 0.252 186 I C 2.259 178.347 176.117 -0.049 0.000 1.119 186 I CA 0.783 62.057 61.300 -0.044 0.000 1.384 186 I CB -0.060 37.921 38.000 -0.032 0.000 1.062 186 I HN -0.060 nan 8.210 nan 0.000 0.426 187 V N 1.004 120.875 119.914 -0.070 0.000 2.426 187 V HA -0.154 3.966 4.120 -0.000 0.000 0.242 187 V C 2.371 178.397 176.094 -0.115 0.000 1.036 187 V CA 1.499 63.760 62.300 -0.064 0.000 1.044 187 V CB -0.669 31.140 31.823 -0.022 0.000 0.688 187 V HN 0.449 nan 8.190 nan 0.000 0.462 188 R N 1.957 122.304 120.500 -0.254 0.000 2.200 188 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 188 R C 0.939 177.165 176.300 -0.123 0.000 1.127 188 R CA 1.293 57.242 56.100 -0.251 0.000 0.989 188 R CB -1.212 28.810 30.300 -0.463 0.000 0.869 188 R HN 0.616 nan 8.270 nan 0.000 0.459 189 T N -1.625 112.874 114.554 -0.092 0.000 2.875 189 T HA 0.249 4.599 4.350 -0.000 0.000 0.284 189 T C 0.549 175.252 174.700 0.005 0.000 0.995 189 T CA -0.966 61.119 62.100 -0.025 0.000 1.060 189 T CB 2.436 71.294 68.868 -0.017 0.000 0.967 189 T HN 0.138 nan 8.240 nan 0.000 0.476 190 E N 0.976 121.198 120.200 0.037 0.000 2.072 190 E HA 0.035 4.385 4.350 -0.000 0.000 0.190 190 E C 0.923 177.557 176.600 0.055 0.000 0.982 190 E CA 0.608 57.035 56.400 0.045 0.000 0.803 190 E CB 0.260 29.992 29.700 0.055 0.000 0.755 190 E HN 0.450 nan 8.360 nan 0.000 0.453 191 R N 0.521 121.068 120.500 0.079 0.000 2.740 191 R HA 0.513 4.853 4.340 -0.000 0.000 0.282 191 R C -1.303 175.050 176.300 0.088 0.000 0.969 191 R CA -0.655 55.499 56.100 0.091 0.000 0.918 191 R CB 1.663 32.039 30.300 0.126 0.000 1.175 191 R HN 0.016 nan 8.270 nan 0.000 0.464 192 L N 3.348 124.620 121.223 0.083 0.000 2.342 192 L HA 0.452 4.792 4.340 -0.000 0.000 0.276 192 L C -1.399 175.535 176.870 0.107 0.000 0.997 192 L CA -0.767 54.117 54.840 0.073 0.000 0.838 192 L CB 1.725 43.804 42.059 0.033 0.000 1.224 192 L HN 0.313 nan 8.230 nan 0.000 0.416 193 V N 6.196 126.191 119.914 0.134 0.000 2.384 193 V HA 0.492 4.612 4.120 -0.000 0.000 0.287 193 V C 0.074 176.263 176.094 0.157 0.000 1.020 193 V CA -0.265 62.139 62.300 0.172 0.000 0.850 193 V CB 1.676 33.657 31.823 0.262 0.000 0.987 193 V HN 0.762 nan 8.190 nan 0.000 0.436 194 M N 3.363 123.054 119.600 0.152 0.000 2.465 194 M HA 0.422 4.902 4.480 -0.000 0.000 0.316 194 M C -0.511 175.872 176.300 0.138 0.000 1.121 194 M CA -0.641 54.757 55.300 0.162 0.000 0.934 194 M CB 2.051 34.786 32.600 0.225 0.000 1.692 194 M HN 0.593 nan 8.290 nan 0.000 0.444 195 D N 2.040 122.530 120.400 0.150 0.000 2.443 195 D HA 0.038 4.678 4.640 -0.000 0.000 0.239 195 D C 0.625 177.009 176.300 0.139 0.000 1.136 195 D CA 0.264 54.338 54.000 0.123 0.000 0.879 195 D CB 1.219 42.124 40.800 0.176 0.000 1.195 195 D HN 0.646 nan 8.370 nan 0.000 0.443 196 L N 3.019 124.294 121.223 0.086 0.000 2.275 196 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 196 L C 1.588 178.566 176.870 0.181 0.000 1.119 196 L CA 0.846 55.765 54.840 0.131 0.000 0.790 196 L CB 0.075 42.161 42.059 0.045 0.000 0.919 196 L HN 0.435 nan 8.230 nan 0.000 0.443 197 D N -0.560 119.925 120.400 0.141 0.000 2.289 197 D HA -0.046 4.594 4.640 -0.000 0.000 0.207 197 D C 2.018 178.405 176.300 0.146 0.000 0.966 197 D CA 1.049 55.127 54.000 0.130 0.000 0.868 197 D CB 0.401 41.258 40.800 0.096 0.000 0.943 197 D HN 0.384 nan 8.370 nan 0.000 0.514 198 A N 0.029 122.949 122.820 0.166 0.000 1.935 198 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 198 A C 1.946 179.655 177.584 0.208 0.000 1.178 198 A CA 0.287 52.417 52.037 0.154 0.000 0.640 198 A CB -0.945 18.133 19.000 0.130 0.000 0.825 198 A HN 0.239 nan 8.150 nan 0.000 0.447 199 W N 0.873 122.250 121.300 0.130 0.000 2.525 199 W HA -0.064 4.596 4.660 0.000 0.000 0.259 199 W C 2.089 178.736 176.519 0.213 0.000 1.253 199 W CA 1.464 58.930 57.345 0.201 0.000 1.262 199 W CB 0.339 29.889 29.460 0.150 0.000 1.122 199 W HN 0.334 nan 8.180 nan 0.000 0.607 200 E N -0.255 120.139 120.200 0.323 0.000 2.008 200 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 200 E C 2.300 178.953 176.600 0.088 0.000 0.986 200 E CA 1.302 57.827 56.400 0.208 0.000 0.807 200 E CB -1.068 28.731 29.700 0.164 0.000 0.766 200 E HN 0.104 nan 8.360 nan 0.000 0.450 201 V N 1.416 121.381 119.914 0.085 0.000 2.380 201 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 201 V C 2.305 178.405 176.094 0.009 0.000 1.063 201 V CA 2.100 64.425 62.300 0.042 0.000 1.055 201 V CB -0.588 31.269 31.823 0.055 0.000 0.657 201 V HN 0.310 nan 8.190 nan 0.000 0.455 202 F N 0.607 120.468 119.950 -0.148 0.000 2.171 202 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 202 F C 2.339 177.961 175.800 -0.297 0.000 1.090 202 F CA 1.984 59.827 58.000 -0.262 0.000 1.293 202 F CB -0.430 38.295 39.000 -0.457 0.000 1.013 202 F HN 0.207 nan 8.300 nan 0.000 0.486 203 Q N 0.609 120.098 119.800 -0.519 0.000 2.016 203 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 203 Q C 2.106 177.894 176.000 -0.352 0.000 0.978 203 Q CA 1.537 57.025 55.803 -0.526 0.000 0.833 203 Q CB -0.959 27.664 28.738 -0.192 0.000 0.895 203 Q HN 0.489 nan 8.270 nan 0.000 0.427 204 N N 0.862 119.446 118.700 -0.192 0.000 2.272 204 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 204 N C 1.652 177.071 175.510 -0.152 0.000 1.014 204 N CA 0.740 53.712 53.050 -0.130 0.000 0.870 204 N CB -0.172 38.276 38.487 -0.065 0.000 0.975 204 N HN 0.219 nan 8.380 nan 0.000 0.433 205 R N 0.336 120.720 120.500 -0.194 0.000 2.307 205 R HA 0.063 4.403 4.340 -0.000 0.000 0.199 205 R C 0.146 176.314 176.300 -0.221 0.000 1.000 205 R CA 0.287 56.290 56.100 -0.160 0.000 1.023 205 R CB 0.224 30.464 30.300 -0.100 0.000 0.908 205 R HN -0.005 nan 8.270 nan 0.000 0.473 206 I N -0.099 120.271 120.570 -0.335 0.000 2.822 206 I HA 0.293 4.463 4.170 -0.000 0.000 0.312 206 I C 1.309 177.307 176.117 -0.197 0.000 1.011 206 I CA -0.643 60.467 61.300 -0.317 0.000 1.105 206 I CB 0.809 38.501 38.000 -0.514 0.000 1.291 206 I HN 0.066 nan 8.210 nan 0.000 0.474 207 G N 0.000 108.714 108.800 -0.144 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 207 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925