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 1ygz_1_F DATA FIRST_RESID 2 DATA SEQUENCE NLEKLEVSHD ADSLCVVIEI SKHSNIKYEL DKESGALXVD RVLYGAQNYP DATA SEQUENCE ANYGFVPNTL GSDGDPVDAL VLSDVAFQAG SVVKARLVGV LNXEDESGXD DATA SEQUENCE EKLIALPIDK IDPTHSYVKD IDDLSKHTLD KIKHFFETYK DLEPNKWVKV DATA SEQUENCE KGFENKESAI KVLEKAIKAY Q 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.529 175.510 0.032 0.000 1.280 2 N CA 0.000 53.067 53.050 0.028 0.000 0.885 2 N CB 0.000 38.499 38.487 0.020 0.000 1.341 3 L N 0.718 121.972 121.223 0.053 0.000 2.089 3 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 3 L C 2.151 179.051 176.870 0.051 0.000 1.079 3 L CA 1.688 56.565 54.840 0.062 0.000 0.758 3 L CB -0.163 41.968 42.059 0.120 0.000 0.891 3 L HN 0.582 nan 8.230 nan 0.000 0.433 4 E N 0.152 120.384 120.200 0.054 0.000 2.097 4 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 4 E C 1.130 177.748 176.600 0.030 0.000 1.000 4 E CA 1.238 57.669 56.400 0.050 0.000 0.804 4 E CB 0.004 29.733 29.700 0.048 0.000 0.740 4 E HN 0.466 nan 8.360 nan 0.000 0.454 5 K N 0.667 121.078 120.400 0.018 0.000 2.811 5 K HA 0.163 4.483 4.320 -0.000 0.000 0.217 5 K C -0.639 175.956 176.600 -0.009 0.000 1.115 5 K CA -0.268 56.022 56.287 0.005 0.000 1.179 5 K CB 0.357 32.859 32.500 0.004 0.000 0.994 5 K HN -0.062 nan 8.250 nan 0.000 0.464 6 L N 1.316 122.530 121.223 -0.015 0.000 2.298 6 L HA 0.185 4.525 4.340 -0.000 0.000 0.284 6 L C -0.132 176.703 176.870 -0.059 0.000 1.013 6 L CA -0.443 54.375 54.840 -0.037 0.000 0.824 6 L CB 1.313 43.349 42.059 -0.039 0.000 1.221 6 L HN 0.133 nan 8.230 nan 0.000 0.418 7 E N 4.335 124.495 120.200 -0.067 0.000 2.614 7 E HA -0.007 4.343 4.350 -0.000 0.000 0.245 7 E C -1.205 175.314 176.600 -0.135 0.000 1.039 7 E CA 0.081 56.428 56.400 -0.089 0.000 0.948 7 E CB 0.736 30.389 29.700 -0.079 0.000 0.937 7 E HN 0.535 nan 8.360 nan 0.000 0.498 8 V N 4.252 124.055 119.914 -0.185 0.000 2.481 8 V HA 0.237 4.357 4.120 -0.000 0.000 0.286 8 V C -0.343 175.496 176.094 -0.424 0.000 1.042 8 V CA -0.229 61.887 62.300 -0.306 0.000 0.928 8 V CB 1.845 33.448 31.823 -0.366 0.000 0.986 8 V HN 0.659 nan 8.190 nan 0.000 0.462 9 S N 4.845 120.307 115.700 -0.397 0.000 2.449 9 S HA 0.527 4.997 4.470 -0.000 0.000 0.310 9 S C -0.157 174.259 174.600 -0.307 0.000 1.096 9 S CA -0.606 57.409 58.200 -0.309 0.000 1.095 9 S CB 0.441 63.542 63.200 -0.164 0.000 1.007 9 S HN 0.879 nan 8.310 nan 0.000 0.474 10 H N 2.344 121.379 119.070 -0.059 0.000 2.512 10 H HA 0.255 4.811 4.556 -0.000 0.000 0.276 10 H C -0.465 174.836 175.328 -0.044 0.000 1.126 10 H CA -0.431 55.583 56.048 -0.056 0.000 1.060 10 H CB -0.080 29.649 29.762 -0.055 0.000 1.646 10 H HN 0.594 nan 8.280 nan 0.000 0.571 11 D N 0.282 120.708 120.400 0.043 0.000 2.312 11 D HA 0.203 4.843 4.640 -0.000 0.000 0.252 11 D C 1.412 177.716 176.300 0.007 0.000 1.150 11 D CA 0.023 54.033 54.000 0.016 0.000 0.870 11 D CB 1.266 42.060 40.800 -0.009 0.000 1.153 11 D HN 0.147 nan 8.370 nan 0.000 0.457 12 A N 4.195 127.018 122.820 0.004 0.000 1.997 12 A HA -0.202 4.117 4.320 -0.000 0.000 0.221 12 A C 1.419 178.993 177.584 -0.017 0.000 1.172 12 A CA 1.562 53.595 52.037 -0.006 0.000 0.645 12 A CB -0.198 18.798 19.000 -0.007 0.000 0.813 12 A HN 0.705 nan 8.150 nan 0.000 0.454 13 D N -1.304 119.085 120.400 -0.018 0.000 2.368 13 D HA 0.201 4.841 4.640 -0.000 0.000 0.218 13 D C -0.069 176.210 176.300 -0.035 0.000 1.112 13 D CA 0.564 54.548 54.000 -0.026 0.000 0.834 13 D CB 0.401 41.188 40.800 -0.022 0.000 0.953 13 D HN 0.220 nan 8.370 nan 0.000 0.505 14 S N 1.040 116.718 115.700 -0.036 0.000 2.680 14 S HA 0.194 4.664 4.470 -0.000 0.000 0.140 14 S C -1.381 173.187 174.600 -0.054 0.000 1.357 14 S CA -0.626 57.543 58.200 -0.051 0.000 1.201 14 S CB -0.186 62.985 63.200 -0.049 0.000 1.547 14 S HN 0.017 nan 8.310 nan 0.000 0.411 15 L N 3.396 124.585 121.223 -0.056 0.000 2.282 15 L HA 0.623 4.963 4.340 -0.000 0.000 0.288 15 L C -0.240 176.577 176.870 -0.088 0.000 1.033 15 L CA -0.433 54.378 54.840 -0.048 0.000 0.807 15 L CB 0.751 42.791 42.059 -0.031 0.000 1.209 15 L HN 0.629 nan 8.230 nan 0.000 0.423 16 C N 5.640 124.877 119.300 -0.105 0.000 2.540 16 C HA 0.542 5.002 4.460 -0.000 0.000 0.377 16 C C 0.020 174.917 174.990 -0.156 0.000 1.274 16 C CA -0.455 58.476 59.018 -0.146 0.000 1.718 16 C CB -0.740 26.895 27.740 -0.176 0.000 2.391 16 C HN 0.570 nan 8.230 nan 0.000 0.565 17 V N 7.337 127.134 119.914 -0.196 0.000 2.444 17 V HA 0.323 4.443 4.120 -0.000 0.000 0.294 17 V C -0.065 175.837 176.094 -0.320 0.000 1.022 17 V CA -0.560 61.593 62.300 -0.245 0.000 0.850 17 V CB 1.584 33.291 31.823 -0.192 0.000 0.992 17 V HN 0.581 nan 8.190 nan 0.000 0.426 18 V N 6.151 125.759 119.914 -0.509 0.000 2.432 18 V HA 0.317 4.437 4.120 -0.000 0.000 0.271 18 V C 0.316 176.185 176.094 -0.376 0.000 1.046 18 V CA -0.308 61.687 62.300 -0.508 0.000 0.945 18 V CB 1.147 32.488 31.823 -0.803 0.000 0.992 18 V HN 0.556 nan 8.190 nan 0.000 0.471 19 I N 4.819 125.281 120.570 -0.180 0.000 2.581 19 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 19 I C 1.099 177.228 176.117 0.021 0.000 1.047 19 I CA 0.334 61.607 61.300 -0.046 0.000 1.374 19 I CB 1.027 39.026 38.000 -0.001 0.000 1.423 19 I HN 0.755 nan 8.210 nan 0.000 0.549 20 E N 4.334 124.599 120.200 0.108 0.000 2.568 20 E HA 0.351 4.701 4.350 -0.000 0.000 0.220 20 E C -0.373 176.281 176.600 0.091 0.000 0.869 20 E CA 0.201 56.684 56.400 0.139 0.000 1.268 20 E CB 1.420 31.272 29.700 0.253 0.000 1.252 20 E HN 0.440 nan 8.360 nan 0.000 0.606 21 I N 2.033 122.620 120.570 0.029 0.000 2.534 21 I HA 0.128 4.298 4.170 -0.000 0.000 0.286 21 I C -0.381 175.704 176.117 -0.053 0.000 1.094 21 I CA -0.840 60.403 61.300 -0.095 0.000 1.055 21 I CB 2.087 39.772 38.000 -0.525 0.000 1.225 21 I HN -0.083 nan 8.210 nan 0.000 0.435 22 S N 4.981 120.669 115.700 -0.019 0.000 2.562 22 S HA 0.339 4.809 4.470 -0.000 0.000 0.275 22 S C -0.105 174.481 174.600 -0.024 0.000 1.281 22 S CA -0.781 57.413 58.200 -0.009 0.000 1.045 22 S CB 1.419 64.609 63.200 -0.015 0.000 0.962 22 S HN 0.637 nan 8.310 nan 0.000 0.503 23 K N 1.767 122.120 120.400 -0.079 0.000 2.543 23 K HA -0.158 4.162 4.320 -0.000 0.000 0.279 23 K C 0.119 176.627 176.600 -0.153 0.000 1.001 23 K CA 1.212 57.387 56.287 -0.187 0.000 1.088 23 K CB -0.412 31.859 32.500 -0.381 0.000 0.863 23 K HN 1.008 nan 8.250 nan 0.000 0.488 24 H N -0.545 118.562 119.070 0.062 0.000 4.059 24 H HA -0.192 4.364 4.556 -0.000 0.000 0.139 24 H C -0.158 175.237 175.328 0.111 0.000 0.756 24 H CA 0.675 56.762 56.048 0.066 0.000 1.257 24 H CB -1.133 28.650 29.762 0.034 0.000 0.775 24 H HN 0.587 nan 8.280 nan 0.000 0.511 25 S N 1.483 117.325 115.700 0.235 0.000 2.531 25 S HA 0.061 4.531 4.470 -0.000 0.000 0.279 25 S C 1.292 176.078 174.600 0.310 0.000 1.305 25 S CA 0.006 58.337 58.200 0.220 0.000 1.058 25 S CB 0.595 63.897 63.200 0.170 0.000 0.899 25 S HN 0.517 nan 8.310 nan 0.000 0.493 26 N N 5.094 123.947 118.700 0.255 0.000 2.280 26 N HA 0.061 4.801 4.740 -0.000 0.000 0.192 26 N C -0.137 175.511 175.510 0.230 0.000 1.109 26 N CA -0.038 53.179 53.050 0.279 0.000 0.855 26 N CB -0.036 38.563 38.487 0.187 0.000 0.974 26 N HN 0.600 nan 8.380 nan 0.000 0.482 27 I N 1.503 122.169 120.570 0.160 0.000 2.304 27 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 27 I C 0.253 176.336 176.117 -0.058 0.000 1.018 27 I CA -0.682 60.615 61.300 -0.007 0.000 1.260 27 I CB 1.234 39.151 38.000 -0.138 0.000 1.390 27 I HN -0.043 nan 8.210 nan 0.000 0.475 28 K N 7.687 128.045 120.400 -0.071 0.000 2.250 28 K HA 0.256 4.575 4.320 -0.000 0.000 0.280 28 K C -1.008 175.499 176.600 -0.155 0.000 1.098 28 K CA -0.303 55.942 56.287 -0.070 0.000 0.916 28 K CB 0.379 32.906 32.500 0.045 0.000 1.209 28 K HN 0.328 nan 8.250 nan 0.000 0.461 29 Y N 2.000 122.280 120.300 -0.032 0.000 2.282 29 Y HA 0.215 4.765 4.550 -0.000 0.000 0.335 29 Y C 0.177 176.089 175.900 0.020 0.000 1.335 29 Y CA -0.181 57.922 58.100 0.005 0.000 1.529 29 Y CB 0.936 39.403 38.460 0.012 0.000 1.429 29 Y HN 0.556 nan 8.280 nan 0.000 0.563 30 E N 1.521 121.852 120.200 0.219 0.000 2.593 30 E HA 0.123 4.473 4.350 -0.000 0.000 0.362 30 E C -1.738 174.953 176.600 0.151 0.000 0.962 30 E CA -0.449 56.045 56.400 0.157 0.000 0.760 30 E CB 0.764 30.515 29.700 0.085 0.000 1.521 30 E HN 0.514 nan 8.360 nan 0.000 0.384 31 L N 3.458 124.797 121.223 0.192 0.000 2.559 31 L HA 0.155 4.495 4.340 -0.000 0.000 0.282 31 L C -0.420 176.515 176.870 0.109 0.000 1.232 31 L CA 1.205 56.148 54.840 0.171 0.000 0.885 31 L CB 0.620 42.832 42.059 0.256 0.000 1.131 31 L HN 0.678 nan 8.230 nan 0.000 0.498 32 D N 4.235 124.687 120.400 0.086 0.000 2.329 32 D HA 0.178 4.818 4.640 -0.000 0.000 0.232 32 D C 0.911 177.246 176.300 0.059 0.000 1.088 32 D CA -0.516 53.517 54.000 0.054 0.000 0.835 32 D CB 1.112 41.939 40.800 0.046 0.000 1.078 32 D HN 0.403 nan 8.370 nan 0.000 0.495 33 K N 3.175 123.603 120.400 0.046 0.000 2.077 33 K HA -0.228 4.092 4.320 -0.000 0.000 0.213 33 K C 1.301 177.934 176.600 0.054 0.000 1.051 33 K CA 1.577 57.899 56.287 0.059 0.000 0.929 33 K CB -0.283 32.242 32.500 0.041 0.000 0.715 33 K HN 0.479 nan 8.250 nan 0.000 0.451 34 E N 0.699 120.923 120.200 0.040 0.000 2.006 34 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 34 E C 2.179 178.801 176.600 0.036 0.000 0.993 34 E CA 1.729 58.149 56.400 0.035 0.000 0.808 34 E CB -0.495 29.220 29.700 0.026 0.000 0.764 34 E HN 0.410 nan 8.360 nan 0.000 0.449 35 S N -0.878 114.843 115.700 0.036 0.000 2.383 35 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 35 S C 1.781 176.405 174.600 0.041 0.000 1.026 35 S CA 1.282 59.503 58.200 0.035 0.000 0.981 35 S CB -0.451 62.770 63.200 0.036 0.000 0.818 35 S HN 0.461 nan 8.310 nan 0.000 0.472 36 G N 0.780 109.611 108.800 0.052 0.000 2.137 36 G HA2 0.026 3.986 3.960 -0.000 0.000 0.237 36 G HA3 0.026 3.986 3.960 -0.000 0.000 0.237 36 G C 0.067 175.001 174.900 0.056 0.000 1.002 36 G CA 0.147 45.282 45.100 0.058 0.000 0.702 36 G HN 1.370 nan 8.290 nan 0.000 0.515 37 A N -0.542 122.313 122.820 0.059 0.000 2.324 37 A HA 0.881 5.201 4.320 -0.000 0.000 0.330 37 A C 0.365 177.998 177.584 0.083 0.000 1.165 37 A CA -0.585 51.488 52.037 0.060 0.000 0.813 37 A CB 1.231 20.262 19.000 0.053 0.000 1.197 37 A HN 0.738 nan 8.150 nan 0.000 0.484 41 D N 2.851 123.197 120.400 -0.089 0.000 2.216 41 D HA 0.185 4.825 4.640 -0.000 0.000 0.208 41 D C 0.807 177.089 176.300 -0.031 0.000 0.960 41 D CA 1.156 55.134 54.000 -0.036 0.000 0.861 41 D CB 0.472 41.265 40.800 -0.011 0.000 0.985 41 D HN 0.606 nan 8.370 nan 0.000 0.493 42 R N -1.043 119.428 120.500 -0.048 0.000 3.197 42 R HA 0.262 4.602 4.340 -0.000 0.000 0.261 42 R C -2.196 174.119 176.300 0.025 0.000 1.015 42 R CA -0.606 55.501 56.100 0.012 0.000 0.949 42 R CB 0.564 30.887 30.300 0.038 0.000 1.256 42 R HN -0.145 nan 8.270 nan 0.000 0.514 43 V N 4.587 124.547 119.914 0.077 0.000 2.472 43 V HA 0.374 4.494 4.120 -0.000 0.000 0.290 43 V C 0.558 176.768 176.094 0.193 0.000 1.037 43 V CA -0.885 61.467 62.300 0.087 0.000 0.908 43 V CB 1.601 33.445 31.823 0.034 0.000 0.985 43 V HN 0.603 nan 8.190 nan 0.000 0.454 44 L N 4.924 126.253 121.223 0.177 0.000 2.660 44 L HA -0.016 4.324 4.340 -0.000 0.000 0.272 44 L C 1.006 178.017 176.870 0.236 0.000 1.194 44 L CA 0.084 55.034 54.840 0.183 0.000 0.945 44 L CB -0.346 41.805 42.059 0.153 0.000 1.212 44 L HN 0.704 nan 8.230 nan 0.000 0.490 45 Y N 2.558 122.833 120.300 -0.041 0.000 2.333 45 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 45 Y C 1.723 177.606 175.900 -0.028 0.000 1.144 45 Y CA 0.438 58.514 58.100 -0.041 0.000 1.228 45 Y CB -0.465 37.957 38.460 -0.063 0.000 0.985 45 Y HN 0.619 nan 8.280 nan 0.000 0.542 46 G N -1.475 107.406 108.800 0.136 0.000 2.521 46 G HA2 0.491 4.451 3.960 -0.000 0.000 0.323 46 G HA3 0.491 4.451 3.960 -0.000 0.000 0.323 46 G C -0.411 174.534 174.900 0.074 0.000 1.211 46 G CA -0.303 44.842 45.100 0.076 0.000 0.979 46 G HN 0.203 nan 8.290 nan 0.000 0.490 47 A N 0.039 122.898 122.820 0.065 0.000 3.074 47 A HA 0.467 4.787 4.320 -0.000 0.000 0.251 47 A C 0.642 178.280 177.584 0.090 0.000 1.695 47 A CA 0.021 52.099 52.037 0.068 0.000 1.343 47 A CB -0.610 18.422 19.000 0.053 0.000 1.078 47 A HN 0.581 nan 8.150 nan 0.000 0.644 48 Q N 0.526 120.395 119.800 0.115 0.000 2.873 48 Q HA 0.589 4.929 4.340 -0.000 0.000 0.297 48 Q C -0.940 175.181 176.000 0.202 0.000 1.064 48 Q CA -1.154 54.752 55.803 0.171 0.000 0.816 48 Q CB 1.737 30.595 28.738 0.200 0.000 1.481 48 Q HN 0.738 nan 8.270 nan 0.000 0.488 49 N N -0.625 118.229 118.700 0.257 0.000 2.647 49 N HA 0.106 4.846 4.740 -0.000 0.000 0.259 49 N C -1.653 173.867 175.510 0.017 0.000 1.098 49 N CA -0.534 52.647 53.050 0.218 0.000 0.984 49 N CB 0.316 38.914 38.487 0.185 0.000 1.683 49 N HN 0.421 nan 8.380 nan 0.000 0.501 50 Y N 1.035 121.261 120.300 -0.123 0.000 2.904 50 Y HA 0.039 4.589 4.550 -0.000 0.000 0.336 50 Y C -1.084 174.565 175.900 -0.419 0.000 1.263 50 Y CA -0.056 57.723 58.100 -0.536 0.000 1.547 50 Y CB 0.208 38.541 38.460 -0.211 0.000 1.272 50 Y HN 0.496 nan 8.280 nan 0.000 0.596 51 P HA 0.157 nan 4.420 nan 0.000 0.245 51 P C -0.677 176.570 177.300 -0.088 0.000 1.206 51 P CA 0.979 63.956 63.100 -0.204 0.000 0.781 51 P CB 0.633 32.192 31.700 -0.235 0.000 0.994 52 A N -1.288 121.511 122.820 -0.035 0.000 2.583 52 A HA 0.325 4.645 4.320 -0.000 0.000 0.292 52 A C -1.145 176.485 177.584 0.078 0.000 1.045 52 A CA -0.799 51.236 52.037 -0.003 0.000 0.672 52 A CB 0.233 19.254 19.000 0.035 0.000 1.283 52 A HN -0.217 nan 8.150 nan 0.000 0.419 53 N N 0.415 119.156 118.700 0.067 0.000 2.356 53 N HA 0.138 4.878 4.740 -0.000 0.000 0.252 53 N C -0.941 174.678 175.510 0.181 0.000 1.241 53 N CA 1.164 54.285 53.050 0.119 0.000 0.861 53 N CB 0.294 38.906 38.487 0.208 0.000 1.075 53 N HN 0.652 nan 8.380 nan 0.000 0.461 54 Y N -0.242 120.065 120.300 0.012 0.000 2.425 54 Y HA 0.573 5.123 4.550 -0.000 0.000 0.344 54 Y C 0.251 176.172 175.900 0.036 0.000 0.969 54 Y CA -0.521 57.612 58.100 0.056 0.000 1.052 54 Y CB 1.358 39.849 38.460 0.052 0.000 1.215 54 Y HN 0.568 nan 8.280 nan 0.000 0.451 55 G N 3.411 112.332 108.800 0.201 0.000 2.933 55 G HA2 0.525 4.485 3.960 -0.000 0.000 0.203 55 G HA3 0.525 4.485 3.960 -0.000 0.000 0.203 55 G C -1.773 173.246 174.900 0.198 0.000 1.170 55 G CA -0.324 44.895 45.100 0.199 0.000 0.880 55 G HN 0.875 nan 8.290 nan 0.000 0.573 56 F N -1.355 118.611 119.950 0.027 0.000 2.719 56 F HA 0.721 5.248 4.527 -0.000 0.000 0.309 56 F C -1.295 174.501 175.800 -0.006 0.000 1.138 56 F CA -1.479 56.526 58.000 0.007 0.000 0.943 56 F CB 1.229 40.271 39.000 0.070 0.000 1.304 56 F HN 0.420 nan 8.300 nan 0.000 0.445 57 V N 3.124 123.171 119.914 0.222 0.000 2.432 57 V HA 0.414 4.534 4.120 -0.000 0.000 0.275 57 V C -2.117 174.138 176.094 0.269 0.000 1.043 57 V CA -1.791 60.571 62.300 0.102 0.000 0.925 57 V CB 1.007 32.873 31.823 0.073 0.000 0.985 57 V HN 0.626 nan 8.190 nan 0.000 0.466 58 P HA 0.080 nan 4.420 nan 0.000 0.268 58 P C 0.242 177.585 177.300 0.072 0.000 1.208 58 P CA 0.094 63.308 63.100 0.191 0.000 0.777 58 P CB 0.060 31.780 31.700 0.033 0.000 0.875 59 N N -2.057 116.574 118.700 -0.115 0.000 2.716 59 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 59 N C -0.490 174.403 175.510 -1.029 0.000 1.033 59 N CA 0.737 53.262 53.050 -0.876 0.000 0.727 59 N CB -1.092 36.997 38.487 -0.663 0.000 0.950 59 N HN 0.449 nan 8.380 nan 0.000 0.541 60 T N 0.038 114.403 114.554 -0.315 0.000 2.912 60 T HA 0.607 4.957 4.350 -0.000 0.000 0.299 60 T C -1.645 173.150 174.700 0.158 0.000 1.052 60 T CA -0.776 61.275 62.100 -0.081 0.000 0.996 60 T CB 1.449 70.264 68.868 -0.089 0.000 1.070 60 T HN 0.169 nan 8.240 nan 0.000 0.465 61 L N 4.595 125.929 121.223 0.185 0.000 2.343 61 L HA 0.891 5.231 4.340 -0.000 0.000 0.278 61 L C 0.083 176.988 176.870 0.059 0.000 0.996 61 L CA 0.082 55.001 54.840 0.132 0.000 0.831 61 L CB 1.254 43.392 42.059 0.131 0.000 1.232 61 L HN 0.842 nan 8.230 nan 0.000 0.413 62 G N 1.576 110.397 108.800 0.036 0.000 2.667 62 G HA2 0.447 4.407 3.960 -0.000 0.000 0.310 62 G HA3 0.447 4.407 3.960 -0.000 0.000 0.310 62 G C -0.645 174.261 174.900 0.009 0.000 1.259 62 G CA -0.266 44.844 45.100 0.017 0.000 1.019 62 G HN 0.735 nan 8.290 nan 0.000 0.496 63 S N 0.245 115.946 115.700 0.003 0.000 3.944 63 S HA 0.253 4.723 4.470 -0.000 0.000 0.215 63 S C 0.044 174.641 174.600 -0.004 0.000 1.220 63 S CA 0.386 58.585 58.200 -0.002 0.000 0.950 63 S CB -0.215 62.983 63.200 -0.003 0.000 1.615 63 S HN 0.797 nan 8.310 nan 0.000 0.466 64 D N -0.277 120.120 120.400 -0.004 0.000 3.360 64 D HA -0.009 4.631 4.640 -0.000 0.000 0.383 64 D C 0.942 177.237 176.300 -0.009 0.000 1.046 64 D CA 0.134 54.130 54.000 -0.007 0.000 0.932 64 D CB -1.097 39.704 40.800 0.001 0.000 1.778 64 D HN 0.883 nan 8.370 nan 0.000 0.293 65 G N 0.717 109.512 108.800 -0.008 0.000 2.205 65 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.269 65 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.269 65 G C -0.247 174.642 174.900 -0.018 0.000 0.977 65 G CA 1.200 46.292 45.100 -0.013 0.000 0.652 65 G HN 0.547 nan 8.290 nan 0.000 0.539 66 D N 0.115 120.505 120.400 -0.017 0.000 2.419 66 D HA 0.502 5.142 4.640 -0.000 0.000 0.234 66 D C -2.640 173.648 176.300 -0.019 0.000 1.014 66 D CA -1.561 52.412 54.000 -0.045 0.000 0.919 66 D CB 1.679 42.444 40.800 -0.057 0.000 1.366 66 D HN -0.034 nan 8.370 nan 0.000 0.490 67 P HA -0.050 nan 4.420 nan 0.000 0.270 67 P C -0.106 177.235 177.300 0.069 0.000 1.227 67 P CA -0.416 62.709 63.100 0.043 0.000 0.788 67 P CB 0.540 32.291 31.700 0.084 0.000 0.926 68 V N 2.918 122.878 119.914 0.076 0.000 2.493 68 V HA -0.014 4.106 4.120 -0.000 0.000 0.292 68 V C 0.044 176.184 176.094 0.077 0.000 1.016 68 V CA 0.249 62.580 62.300 0.052 0.000 1.097 68 V CB -0.730 31.101 31.823 0.013 0.000 0.947 68 V HN 0.420 nan 8.190 nan 0.000 0.479 69 D N 5.408 125.837 120.400 0.049 0.000 2.368 69 D HA 0.539 5.178 4.640 -0.000 0.000 0.240 69 D C 0.034 176.232 176.300 -0.171 0.000 1.169 69 D CA 0.862 54.849 54.000 -0.022 0.000 0.906 69 D CB 1.656 42.447 40.800 -0.015 0.000 1.187 69 D HN 0.971 nan 8.370 nan 0.000 0.435 70 A N 1.082 123.700 122.820 -0.337 0.000 2.594 70 A HA 0.621 4.941 4.320 -0.000 0.000 0.295 70 A C -1.314 176.084 177.584 -0.309 0.000 1.071 70 A CA -0.696 51.181 52.037 -0.268 0.000 0.685 70 A CB 1.233 20.152 19.000 -0.136 0.000 1.285 70 A HN 0.436 nan 8.150 nan 0.000 0.405 71 L N 0.797 121.923 121.223 -0.161 0.000 2.346 71 L HA 0.686 5.026 4.340 -0.000 0.000 0.274 71 L C -0.881 175.980 176.870 -0.015 0.000 1.007 71 L CA -1.078 53.733 54.840 -0.049 0.000 0.818 71 L CB 2.144 44.219 42.059 0.027 0.000 1.284 71 L HN 0.418 nan 8.230 nan 0.000 0.424 72 V N 3.708 123.641 119.914 0.031 0.000 2.313 72 V HA 0.207 4.326 4.120 -0.000 0.000 0.262 72 V C -0.074 176.073 176.094 0.089 0.000 1.011 72 V CA -0.562 61.764 62.300 0.043 0.000 0.858 72 V CB 0.870 32.717 31.823 0.040 0.000 1.104 72 V HN 0.446 nan 8.190 nan 0.000 0.456 73 L N 3.818 125.069 121.223 0.047 0.000 2.601 73 L HA 0.383 4.723 4.340 -0.000 0.000 0.277 73 L C 0.695 177.618 176.870 0.087 0.000 1.219 73 L CA 1.325 56.186 54.840 0.035 0.000 0.915 73 L CB 0.124 42.168 42.059 -0.024 0.000 1.160 73 L HN 0.865 nan 8.230 nan 0.000 0.494 74 S N 0.100 115.853 115.700 0.087 0.000 2.587 74 S HA 0.419 4.889 4.470 -0.000 0.000 0.269 74 S C -0.007 174.621 174.600 0.047 0.000 1.154 74 S CA -0.837 57.441 58.200 0.129 0.000 0.824 74 S CB 1.079 64.372 63.200 0.156 0.000 1.118 74 S HN 0.475 nan 8.310 nan 0.000 0.462 75 D N 0.424 120.859 120.400 0.059 0.000 2.317 75 D HA 0.141 4.781 4.640 -0.000 0.000 0.211 75 D C 1.065 177.308 176.300 -0.094 0.000 0.966 75 D CA 1.333 55.343 54.000 0.017 0.000 0.876 75 D CB 0.090 40.916 40.800 0.043 0.000 0.927 75 D HN 0.655 nan 8.370 nan 0.000 0.519 76 V N -2.584 117.203 119.914 -0.212 0.000 3.096 76 V HA 0.854 4.974 4.120 -0.000 0.000 0.319 76 V C -0.449 175.316 176.094 -0.548 0.000 1.103 76 V CA -1.428 60.664 62.300 -0.346 0.000 1.016 76 V CB 1.772 33.357 31.823 -0.396 0.000 1.090 76 V HN -0.087 nan 8.190 nan 0.000 0.449 77 A N 1.700 124.231 122.820 -0.482 0.000 2.287 77 A HA 0.802 5.122 4.320 -0.000 0.000 0.317 77 A C -0.765 176.548 177.584 -0.450 0.000 1.220 77 A CA -0.468 51.322 52.037 -0.413 0.000 0.835 77 A CB 0.065 18.948 19.000 -0.196 0.000 1.180 77 A HN 0.730 nan 8.150 nan 0.000 0.500 78 F N 1.490 121.411 119.950 -0.048 0.000 2.438 78 F HA 0.230 4.757 4.527 -0.000 0.000 0.356 78 F C 1.253 177.018 175.800 -0.060 0.000 1.099 78 F CA 0.029 57.999 58.000 -0.050 0.000 1.185 78 F CB 1.022 39.990 39.000 -0.053 0.000 1.115 78 F HN 0.645 nan 8.300 nan 0.000 0.526 79 Q N 2.879 122.734 119.800 0.092 0.000 2.320 79 Q HA 0.114 4.454 4.340 -0.000 0.000 0.311 79 Q C 0.006 175.995 176.000 -0.018 0.000 1.083 79 Q CA -0.512 55.295 55.803 0.007 0.000 1.001 79 Q CB 0.559 29.294 28.738 -0.006 0.000 1.074 79 Q HN 0.826 nan 8.270 nan 0.000 0.379 80 A N 3.629 126.394 122.820 -0.092 0.000 2.580 80 A HA 0.286 4.606 4.320 -0.000 0.000 0.244 80 A C 1.241 178.747 177.584 -0.129 0.000 1.045 80 A CA 0.915 52.866 52.037 -0.143 0.000 0.761 80 A CB -0.447 18.331 19.000 -0.370 0.000 0.962 80 A HN 1.231 nan 8.150 nan 0.000 0.512 81 G N 1.468 110.225 108.800 -0.072 0.000 2.259 81 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 81 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 81 G C 0.649 175.518 174.900 -0.051 0.000 1.001 81 G CA 0.609 45.677 45.100 -0.055 0.000 0.627 81 G HN 2.046 nan 8.290 nan 0.000 0.501 82 S N -0.331 115.342 115.700 -0.046 0.000 2.624 82 S HA 0.730 5.199 4.470 -0.000 0.000 0.263 82 S C 0.149 174.686 174.600 -0.105 0.000 1.287 82 S CA 0.023 58.190 58.200 -0.054 0.000 0.990 82 S CB 2.346 65.539 63.200 -0.011 0.000 0.950 82 S HN 1.106 nan 8.310 nan 0.000 0.561 83 V N 0.553 120.386 119.914 -0.135 0.000 2.769 83 V HA 0.835 4.955 4.120 -0.000 0.000 0.312 83 V C -0.342 175.608 176.094 -0.241 0.000 1.061 83 V CA -0.703 61.486 62.300 -0.185 0.000 0.931 83 V CB 1.636 33.366 31.823 -0.156 0.000 1.010 83 V HN 0.854 nan 8.190 nan 0.000 0.433 84 V N 3.368 123.111 119.914 -0.284 0.000 3.012 84 V HA 0.555 4.675 4.120 -0.000 0.000 0.307 84 V C -0.964 174.978 176.094 -0.254 0.000 1.166 84 V CA -0.778 61.317 62.300 -0.342 0.000 0.974 84 V CB 2.475 33.945 31.823 -0.588 0.000 1.040 84 V HN 0.907 nan 8.190 nan 0.000 0.428 85 K N 3.974 124.244 120.400 -0.216 0.000 2.234 85 K HA 0.788 5.108 4.320 -0.000 0.000 0.277 85 K C -0.164 176.351 176.600 -0.142 0.000 1.038 85 K CA 0.077 56.269 56.287 -0.157 0.000 0.888 85 K CB 1.660 34.085 32.500 -0.125 0.000 1.091 85 K HN 0.892 nan 8.250 nan 0.000 0.467 86 A N 3.495 126.244 122.820 -0.119 0.000 2.578 86 A HA 0.753 5.073 4.320 -0.000 0.000 0.255 86 A C -1.019 176.525 177.584 -0.067 0.000 1.251 86 A CA -0.875 51.107 52.037 -0.092 0.000 0.882 86 A CB 1.032 19.978 19.000 -0.091 0.000 1.416 86 A HN 0.840 nan 8.150 nan 0.000 0.462 87 R N -0.254 120.213 120.500 -0.055 0.000 2.564 87 R HA 0.601 4.941 4.340 -0.000 0.000 0.284 87 R C -1.814 174.463 176.300 -0.039 0.000 1.031 87 R CA -0.666 55.408 56.100 -0.043 0.000 0.904 87 R CB 0.767 31.043 30.300 -0.041 0.000 1.199 87 R HN 0.471 nan 8.270 nan 0.000 0.443 88 L N 3.199 124.404 121.223 -0.031 0.000 2.477 88 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 88 L C 0.810 177.665 176.870 -0.025 0.000 1.157 88 L CA -0.206 54.618 54.840 -0.027 0.000 0.889 88 L CB 1.417 43.463 42.059 -0.021 0.000 1.158 88 L HN 0.650 nan 8.230 nan 0.000 0.473 89 V N 2.767 122.665 119.914 -0.026 0.000 3.556 89 V HA 0.522 4.642 4.120 -0.000 0.000 0.287 89 V C 0.671 176.755 176.094 -0.016 0.000 1.422 89 V CA 0.992 63.275 62.300 -0.029 0.000 1.038 89 V CB 0.598 32.393 31.823 -0.047 0.000 0.850 89 V HN 0.996 nan 8.190 nan 0.000 0.437 90 G N -0.607 108.191 108.800 -0.002 0.000 2.367 90 G HA2 0.433 4.393 3.960 -0.000 0.000 0.272 90 G HA3 0.433 4.393 3.960 -0.000 0.000 0.272 90 G C -1.574 173.347 174.900 0.035 0.000 1.271 90 G CA 0.323 45.438 45.100 0.025 0.000 0.893 90 G HN 0.934 nan 8.290 nan 0.000 0.485 91 V N -0.657 119.304 119.914 0.078 0.000 2.971 91 V HA 0.597 4.717 4.120 -0.000 0.000 0.281 91 V C -1.908 174.203 176.094 0.028 0.000 1.470 91 V CA -0.616 61.706 62.300 0.036 0.000 0.966 91 V CB 1.735 33.550 31.823 -0.012 0.000 1.156 91 V HN 1.627 nan 8.190 nan 0.000 0.441 92 L N 6.779 127.944 121.223 -0.096 0.000 2.270 92 L HA 0.573 4.913 4.340 -0.000 0.000 0.286 92 L C 0.194 176.870 176.870 -0.323 0.000 1.059 92 L CA 0.490 55.097 54.840 -0.388 0.000 0.839 92 L CB 0.686 42.374 42.059 -0.618 0.000 1.221 92 L HN 0.841 nan 8.230 nan 0.000 0.431 96 D N 0.302 120.458 120.400 -0.407 0.000 2.758 96 D HA 0.104 4.744 4.640 -0.000 0.000 0.279 96 D C 0.987 176.287 176.300 -1.667 0.000 1.111 96 D CA -0.212 53.150 54.000 -1.064 0.000 1.109 96 D CB 0.308 40.744 40.800 -0.607 0.000 1.428 96 D HN 0.617 nan 8.370 nan 0.000 0.586 97 E N -0.058 118.845 120.200 -2.162 0.000 2.208 97 E HA -0.303 4.047 4.350 -0.000 0.000 0.202 97 E C 1.032 177.433 176.600 -0.333 0.000 1.014 97 E CA 1.906 57.626 56.400 -1.134 0.000 0.819 97 E CB -0.237 29.037 29.700 -0.711 0.000 0.735 97 E HN 0.266 nan 8.360 nan 0.000 0.469 98 S N -0.297 115.205 115.700 -0.330 0.000 2.406 98 S HA 0.296 4.766 4.470 -0.000 0.000 0.224 98 S C 0.616 175.163 174.600 -0.089 0.000 1.030 98 S CA 0.680 58.794 58.200 -0.143 0.000 0.958 98 S CB 0.502 63.628 63.200 -0.124 0.000 0.811 98 S HN 0.732 nan 8.310 nan 0.000 0.489 102 E N 1.683 121.858 120.200 -0.043 0.000 2.422 102 E HA 0.330 4.680 4.350 -0.000 0.000 0.260 102 E C -0.070 176.474 176.600 -0.093 0.000 1.108 102 E CA -0.049 56.304 56.400 -0.078 0.000 0.943 102 E CB 0.775 30.439 29.700 -0.061 0.000 0.961 102 E HN 0.057 nan 8.360 nan 0.000 0.443 103 K N 2.161 122.469 120.400 -0.154 0.000 2.604 103 K HA 0.292 4.612 4.320 -0.000 0.000 0.247 103 K C -0.670 175.839 176.600 -0.152 0.000 0.956 103 K CA -0.362 55.812 56.287 -0.189 0.000 0.896 103 K CB 1.038 33.338 32.500 -0.333 0.000 1.131 103 K HN 0.444 nan 8.250 nan 0.000 0.440 104 L N 3.372 124.527 121.223 -0.114 0.000 2.514 104 L HA 0.139 4.479 4.340 -0.000 0.000 0.280 104 L C 0.416 177.247 176.870 -0.065 0.000 1.223 104 L CA 0.030 54.826 54.840 -0.074 0.000 0.864 104 L CB 0.162 42.184 42.059 -0.063 0.000 1.118 104 L HN 0.290 nan 8.230 nan 0.000 0.494 105 I N 2.424 122.981 120.570 -0.023 0.000 2.377 105 I HA 0.680 4.850 4.170 -0.000 0.000 0.293 105 I C 0.270 176.373 176.117 -0.023 0.000 0.987 105 I CA -0.149 61.148 61.300 -0.006 0.000 1.185 105 I CB 1.206 39.231 38.000 0.042 0.000 1.341 105 I HN 0.717 nan 8.210 nan 0.000 0.455 106 A N 6.645 129.447 122.820 -0.029 0.000 2.599 106 A HA 0.874 5.194 4.320 -0.000 0.000 0.290 106 A C -1.805 175.763 177.584 -0.028 0.000 1.101 106 A CA -0.496 51.519 52.037 -0.036 0.000 0.674 106 A CB 1.940 20.913 19.000 -0.045 0.000 1.277 106 A HN 0.433 nan 8.150 nan 0.000 0.419 107 L N -0.327 120.877 121.223 -0.032 0.000 2.327 107 L HA 0.644 4.984 4.340 -0.000 0.000 0.258 107 L C -2.663 174.191 176.870 -0.028 0.000 1.024 107 L CA -1.873 52.960 54.840 -0.012 0.000 0.825 107 L CB 1.217 43.264 42.059 -0.020 0.000 1.386 107 L HN 0.397 nan 8.230 nan 0.000 0.417 108 P HA 0.270 nan 4.420 nan 0.000 0.276 108 P C -0.158 177.113 177.300 -0.048 0.000 1.244 108 P CA -0.591 62.474 63.100 -0.059 0.000 0.801 108 P CB 0.607 32.282 31.700 -0.042 0.000 1.006 109 I N 2.462 122.992 120.570 -0.067 0.000 2.845 109 I HA -0.134 4.036 4.170 -0.000 0.000 0.296 109 I C 1.624 177.719 176.117 -0.037 0.000 1.216 109 I CA 0.991 62.260 61.300 -0.053 0.000 1.438 109 I CB -0.237 37.727 38.000 -0.060 0.000 1.342 109 I HN 0.401 nan 8.210 nan 0.000 0.577 110 D N 5.014 125.395 120.400 -0.032 0.000 2.158 110 D HA -0.249 4.391 4.640 -0.000 0.000 0.197 110 D C 1.912 178.200 176.300 -0.020 0.000 0.995 110 D CA 1.441 55.426 54.000 -0.025 0.000 0.846 110 D CB -0.013 40.774 40.800 -0.021 0.000 0.941 110 D HN 0.612 nan 8.370 nan 0.000 0.456 111 K N 0.856 121.242 120.400 -0.023 0.000 2.113 111 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 111 K C 2.188 178.777 176.600 -0.018 0.000 1.047 111 K CA 1.086 57.360 56.287 -0.021 0.000 0.928 111 K CB -0.143 32.341 32.500 -0.027 0.000 0.716 111 K HN 0.142 nan 8.250 nan 0.000 0.446 112 I N -0.072 120.484 120.570 -0.023 0.000 2.277 112 I HA -0.115 4.054 4.170 -0.000 0.000 0.243 112 I C 0.277 176.403 176.117 0.016 0.000 1.094 112 I CA 0.896 62.189 61.300 -0.011 0.000 1.393 112 I CB 0.056 38.035 38.000 -0.036 0.000 1.078 112 I HN 0.264 nan 8.210 nan 0.000 0.417 113 D N 0.205 120.612 120.400 0.011 0.000 2.365 113 D HA 0.137 4.777 4.640 -0.000 0.000 0.235 113 D C -2.146 174.141 176.300 -0.021 0.000 1.368 113 D CA -1.447 52.558 54.000 0.009 0.000 1.001 113 D CB 1.418 42.250 40.800 0.054 0.000 1.364 113 D HN -0.105 nan 8.370 nan 0.000 0.577 114 P HA -0.004 nan 4.420 nan 0.000 0.245 114 P C 0.980 178.246 177.300 -0.057 0.000 1.212 114 P CA 0.190 63.271 63.100 -0.032 0.000 0.774 114 P CB 0.322 32.015 31.700 -0.012 0.000 0.999 115 T N -0.066 114.412 114.554 -0.126 0.000 2.680 115 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 115 T C 0.973 175.508 174.700 -0.275 0.000 1.033 115 T CA 1.570 63.519 62.100 -0.252 0.000 1.152 115 T CB -0.696 67.888 68.868 -0.473 0.000 0.859 115 T HN 0.402 nan 8.240 nan 0.000 0.452 116 H N 0.232 119.249 119.070 -0.088 0.000 2.481 116 H HA 0.401 4.957 4.556 -0.000 0.000 0.273 116 H C 1.765 176.709 175.328 -0.639 0.000 1.145 116 H CA 0.135 55.880 56.048 -0.506 0.000 0.964 116 H CB -0.058 29.450 29.762 -0.423 0.000 1.722 116 H HN 0.407 nan 8.280 nan 0.000 0.573 117 S N 0.632 116.209 115.700 -0.206 0.000 2.374 117 S HA -0.276 4.193 4.470 -0.000 0.000 0.227 117 S C 2.062 176.572 174.600 -0.150 0.000 1.037 117 S CA 1.515 59.645 58.200 -0.117 0.000 1.024 117 S CB -0.991 62.209 63.200 0.001 0.000 0.861 117 S HN 0.639 nan 8.310 nan 0.000 0.456 118 Y N 2.005 122.334 120.300 0.048 0.000 2.365 118 Y HA 0.136 4.686 4.550 -0.000 0.000 0.287 118 Y C 0.909 176.824 175.900 0.026 0.000 1.162 118 Y CA 0.049 58.170 58.100 0.035 0.000 1.260 118 Y CB -1.290 37.192 38.460 0.038 0.000 0.976 118 Y HN 0.105 nan 8.280 nan 0.000 0.548 119 V N 3.961 123.638 119.914 -0.395 0.000 2.302 119 V HA 0.010 4.130 4.120 -0.000 0.000 0.244 119 V C 0.837 176.872 176.094 -0.098 0.000 1.160 119 V CA -0.195 61.998 62.300 -0.178 0.000 1.127 119 V CB 0.132 31.785 31.823 -0.284 0.000 1.253 119 V HN 0.325 nan 8.190 nan 0.000 0.496 120 K N 1.482 121.867 120.400 -0.025 0.000 2.305 120 K HA 0.161 4.481 4.320 -0.000 0.000 0.199 120 K C 0.531 177.119 176.600 -0.019 0.000 1.047 120 K CA 0.501 56.778 56.287 -0.018 0.000 0.976 120 K CB 0.258 32.762 32.500 0.007 0.000 0.765 120 K HN 0.621 nan 8.250 nan 0.000 0.474 121 D N -1.240 119.149 120.400 -0.018 0.000 2.622 121 D HA 0.081 4.721 4.640 -0.000 0.000 0.255 121 D C 0.664 176.947 176.300 -0.028 0.000 1.246 121 D CA -0.601 53.388 54.000 -0.018 0.000 0.795 121 D CB 1.537 42.334 40.800 -0.005 0.000 1.369 121 D HN -0.238 nan 8.370 nan 0.000 0.425 122 I N 1.834 122.385 120.570 -0.031 0.000 2.227 122 I HA -0.321 3.849 4.170 -0.000 0.000 0.250 122 I C 1.878 177.952 176.117 -0.072 0.000 1.087 122 I CA 2.115 63.381 61.300 -0.057 0.000 1.352 122 I CB -0.197 37.789 38.000 -0.022 0.000 1.043 122 I HN 0.497 nan 8.210 nan 0.000 0.425 123 D N -0.915 119.464 120.400 -0.036 0.000 2.310 123 D HA -0.197 4.443 4.640 -0.000 0.000 0.212 123 D C 1.084 177.372 176.300 -0.020 0.000 0.965 123 D CA 1.068 55.051 54.000 -0.028 0.000 0.879 123 D CB -0.744 40.053 40.800 -0.006 0.000 0.921 123 D HN 0.400 nan 8.370 nan 0.000 0.510 124 D N 0.427 120.821 120.400 -0.010 0.000 2.338 124 D HA 0.107 4.747 4.640 -0.000 0.000 0.239 124 D C 0.415 176.725 176.300 0.016 0.000 1.095 124 D CA 0.077 54.096 54.000 0.030 0.000 0.888 124 D CB 0.419 41.255 40.800 0.059 0.000 0.899 124 D HN 0.345 nan 8.370 nan 0.000 0.525 125 L N 0.976 122.170 121.223 -0.049 0.000 2.309 125 L HA 0.172 4.512 4.340 -0.000 0.000 0.282 125 L C 0.860 177.694 176.870 -0.060 0.000 1.036 125 L CA -0.786 54.005 54.840 -0.081 0.000 0.806 125 L CB 1.625 43.585 42.059 -0.165 0.000 1.220 125 L HN -0.114 nan 8.230 nan 0.000 0.429 126 S N 1.723 117.404 115.700 -0.031 0.000 2.563 126 S HA -0.024 4.446 4.470 -0.000 0.000 0.284 126 S C 0.998 175.591 174.600 -0.012 0.000 1.331 126 S CA -0.254 57.946 58.200 -0.000 0.000 1.047 126 S CB 0.928 64.150 63.200 0.036 0.000 0.859 126 S HN 0.801 nan 8.310 nan 0.000 0.514 127 K N 1.355 121.764 120.400 0.014 0.000 2.020 127 K HA -0.302 4.018 4.320 -0.000 0.000 0.212 127 K C 1.968 178.598 176.600 0.050 0.000 1.050 127 K CA 2.141 58.439 56.287 0.017 0.000 0.929 127 K CB -0.672 31.854 32.500 0.043 0.000 0.714 127 K HN 0.884 nan 8.250 nan 0.000 0.443 128 H N 0.447 119.508 119.070 -0.015 0.000 2.289 128 H HA -0.141 4.415 4.556 -0.000 0.000 0.294 128 H C 1.805 177.132 175.328 -0.003 0.000 1.095 128 H CA 2.662 58.709 56.048 -0.002 0.000 1.256 128 H CB -0.693 29.068 29.762 -0.002 0.000 1.359 128 H HN 0.311 nan 8.280 nan 0.000 0.487 129 T N 0.863 115.412 114.554 -0.009 0.000 2.597 129 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 129 T C 2.322 176.957 174.700 -0.108 0.000 1.053 129 T CA 1.952 64.004 62.100 -0.079 0.000 1.165 129 T CB -0.538 68.283 68.868 -0.079 0.000 0.863 129 T HN 0.257 nan 8.240 nan 0.000 0.427 130 L N 0.868 121.994 121.223 -0.162 0.000 2.079 130 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 130 L C 2.546 179.444 176.870 0.047 0.000 1.081 130 L CA 1.231 55.916 54.840 -0.257 0.000 0.752 130 L CB -0.763 41.001 42.059 -0.490 0.000 0.896 130 L HN 0.246 nan 8.230 nan 0.000 0.433 131 D N 0.357 120.773 120.400 0.027 0.000 2.084 131 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 131 D C 2.090 178.446 176.300 0.094 0.000 0.990 131 D CA 1.221 55.273 54.000 0.087 0.000 0.826 131 D CB -0.151 40.667 40.800 0.031 0.000 0.971 131 D HN 0.240 nan 8.370 nan 0.000 0.453 132 K N 0.562 120.923 120.400 -0.066 0.000 2.074 132 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 132 K C 2.351 179.060 176.600 0.182 0.000 1.048 132 K CA 0.914 57.183 56.287 -0.031 0.000 0.926 132 K CB -0.162 32.230 32.500 -0.181 0.000 0.713 132 K HN 0.104 nan 8.250 nan 0.000 0.444 133 I N 0.801 121.494 120.570 0.206 0.000 2.142 133 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 133 I C 2.607 179.051 176.117 0.545 0.000 1.078 133 I CA 1.289 62.815 61.300 0.376 0.000 1.343 133 I CB -0.334 37.886 38.000 0.367 0.000 1.046 133 I HN 0.201 nan 8.210 nan 0.000 0.405 134 K N 0.420 121.109 120.400 0.483 0.000 1.991 134 K HA -0.307 4.013 4.320 -0.000 0.000 0.212 134 K C 2.504 179.308 176.600 0.340 0.000 1.049 134 K CA 1.933 58.433 56.287 0.356 0.000 0.932 134 K CB -0.416 32.281 32.500 0.328 0.000 0.717 134 K HN 0.376 nan 8.250 nan 0.000 0.441 135 H N 0.126 119.328 119.070 0.220 0.000 2.353 135 H HA -0.223 4.333 4.556 -0.000 0.000 0.298 135 H C 2.007 177.436 175.328 0.169 0.000 1.103 135 H CA 2.185 58.331 56.048 0.164 0.000 1.293 135 H CB -0.504 29.334 29.762 0.126 0.000 1.372 135 H HN 0.308 nan 8.280 nan 0.000 0.501 136 F N 0.938 121.032 119.950 0.241 0.000 2.015 136 F HA -0.273 4.254 4.527 -0.000 0.000 0.297 136 F C 2.337 178.054 175.800 -0.139 0.000 1.141 136 F CA 2.180 60.195 58.000 0.026 0.000 1.192 136 F CB -1.272 37.670 39.000 -0.096 0.000 0.957 136 F HN 0.072 nan 8.300 nan 0.000 0.491 137 F N 0.931 120.835 119.950 -0.078 0.000 2.184 137 F HA -0.227 4.300 4.527 -0.000 0.000 0.301 137 F C 2.330 178.141 175.800 0.018 0.000 1.076 137 F CA 1.794 59.660 58.000 -0.223 0.000 1.295 137 F CB -0.862 38.116 39.000 -0.038 0.000 1.026 137 F HN 0.325 nan 8.300 nan 0.000 0.494 138 E N -0.573 119.692 120.200 0.108 0.000 2.403 138 E HA 0.056 4.406 4.350 -0.000 0.000 0.188 138 E C 0.799 177.344 176.600 -0.093 0.000 1.056 138 E CA 0.872 57.296 56.400 0.041 0.000 0.892 138 E CB -0.366 29.354 29.700 0.033 0.000 1.049 138 E HN 0.421 nan 8.360 nan 0.000 0.465 139 T N -3.537 110.917 114.554 -0.166 0.000 3.259 139 T HA -0.045 4.305 4.350 -0.000 0.000 0.287 139 T C 1.157 175.718 174.700 -0.231 0.000 0.874 139 T CA -0.135 61.827 62.100 -0.230 0.000 0.878 139 T CB -1.209 67.431 68.868 -0.379 0.000 1.223 139 T HN 0.407 nan 8.240 nan 0.000 0.630 140 Y N 2.052 121.992 120.300 -0.601 0.000 2.632 140 Y HA 0.464 5.014 4.550 -0.000 0.000 0.301 140 Y C 1.208 176.840 175.900 -0.446 0.000 1.172 140 Y CA -0.071 57.607 58.100 -0.704 0.000 1.328 140 Y CB -0.087 37.537 38.460 -1.394 0.000 1.016 140 Y HN 0.075 nan 8.280 nan 0.000 0.529 141 K N 0.064 120.097 120.400 -0.613 0.000 2.564 141 K HA 0.059 4.379 4.320 -0.000 0.000 0.201 141 K C 0.105 176.505 176.600 -0.333 0.000 1.086 141 K CA 0.012 55.936 56.287 -0.606 0.000 1.062 141 K CB 0.422 32.457 32.500 -0.775 0.000 0.849 141 K HN 0.228 nan 8.250 nan 0.000 0.529 142 D N 1.249 121.516 120.400 -0.221 0.000 2.106 142 D HA -0.160 4.480 4.640 -0.000 0.000 0.191 142 D C 1.428 177.668 176.300 -0.101 0.000 0.997 142 D CA 1.398 55.326 54.000 -0.121 0.000 0.834 142 D CB 0.238 40.990 40.800 -0.080 0.000 0.956 142 D HN 0.071 nan 8.370 nan 0.000 0.448 143 L N 0.903 122.071 121.223 -0.091 0.000 2.622 143 L HA 0.007 4.347 4.340 -0.000 0.000 0.233 143 L C 0.765 177.598 176.870 -0.062 0.000 1.156 143 L CA 0.735 55.568 54.840 -0.013 0.000 0.866 143 L CB -0.537 41.582 42.059 0.101 0.000 0.980 143 L HN -0.079 nan 8.230 nan 0.000 0.448 144 E N 2.060 122.099 120.200 -0.269 0.000 2.152 144 E HA 0.162 4.512 4.350 -0.000 0.000 0.285 144 E C -2.049 174.451 176.600 -0.166 0.000 1.043 144 E CA -1.991 54.178 56.400 -0.386 0.000 0.839 144 E CB 0.760 30.109 29.700 -0.585 0.000 1.069 144 E HN 0.043 nan 8.360 nan 0.000 0.399 145 P HA -0.076 nan 4.420 nan 0.000 0.268 145 P C -0.670 176.613 177.300 -0.029 0.000 1.204 145 P CA -0.065 63.024 63.100 -0.020 0.000 0.768 145 P CB 0.450 32.160 31.700 0.018 0.000 0.842 146 N N 0.687 119.391 118.700 0.007 0.000 2.671 146 N HA -0.196 4.544 4.740 -0.000 0.000 0.261 146 N C -0.379 175.137 175.510 0.010 0.000 1.053 146 N CA 1.239 54.311 53.050 0.036 0.000 0.732 146 N CB -1.129 37.370 38.487 0.020 0.000 0.887 146 N HN 0.636 nan 8.380 nan 0.000 0.546 147 K N 0.341 120.762 120.400 0.035 0.000 2.578 147 K HA 0.280 4.600 4.320 -0.000 0.000 0.263 147 K C -1.234 175.361 176.600 -0.008 0.000 0.973 147 K CA -0.797 55.438 56.287 -0.087 0.000 0.909 147 K CB 1.588 33.964 32.500 -0.207 0.000 1.326 147 K HN 0.320 nan 8.250 nan 0.000 0.440 148 W N 1.593 122.824 121.300 -0.115 0.000 3.040 148 W HA 0.839 5.499 4.660 0.000 0.000 0.344 148 W C -1.594 174.883 176.519 -0.069 0.000 1.201 148 W CA -1.051 56.235 57.345 -0.099 0.000 1.119 148 W CB 0.526 29.946 29.460 -0.067 0.000 1.478 148 W HN 0.161 nan 8.180 nan 0.000 0.586 149 V N 1.502 121.538 119.914 0.204 0.000 2.817 149 V HA 0.311 4.431 4.120 -0.000 0.000 0.303 149 V C -0.768 175.482 176.094 0.261 0.000 1.151 149 V CA -0.970 61.393 62.300 0.105 0.000 0.929 149 V CB 2.011 33.888 31.823 0.089 0.000 1.030 149 V HN 0.537 nan 8.190 nan 0.000 0.427 150 K N 3.941 124.497 120.400 0.259 0.000 2.507 150 K HA 0.670 4.990 4.320 -0.000 0.000 0.253 150 K C -1.332 175.331 176.600 0.105 0.000 0.969 150 K CA -0.443 55.971 56.287 0.213 0.000 0.908 150 K CB 1.719 34.390 32.500 0.285 0.000 1.127 150 K HN 0.485 nan 8.250 nan 0.000 0.437 151 V N 5.736 125.688 119.914 0.064 0.000 2.408 151 V HA 0.079 4.198 4.120 -0.000 0.000 0.267 151 V C 0.760 176.834 176.094 -0.034 0.000 1.047 151 V CA -0.463 61.831 62.300 -0.009 0.000 0.937 151 V CB 0.938 32.751 31.823 -0.017 0.000 0.999 151 V HN 0.791 nan 8.190 nan 0.000 0.472 152 K N 3.322 123.684 120.400 -0.065 0.000 1.967 152 K HA 0.327 4.647 4.320 -0.000 0.000 0.212 152 K C 0.982 177.533 176.600 -0.081 0.000 1.044 152 K CA 1.284 57.539 56.287 -0.053 0.000 0.942 152 K CB -0.330 32.140 32.500 -0.050 0.000 0.726 152 K HN 0.967 nan 8.250 nan 0.000 0.440 153 G N -2.174 106.518 108.800 -0.181 0.000 2.327 153 G HA2 0.324 4.284 3.960 -0.000 0.000 0.291 153 G HA3 0.324 4.284 3.960 -0.000 0.000 0.291 153 G C -1.401 173.296 174.900 -0.339 0.000 1.290 153 G CA -1.069 43.909 45.100 -0.203 0.000 0.857 153 G HN -0.019 nan 8.290 nan 0.000 0.520 154 F N 0.524 120.468 119.950 -0.010 0.000 2.457 154 F HA 0.773 5.300 4.527 -0.000 0.000 0.330 154 F C 0.841 176.631 175.800 -0.017 0.000 1.069 154 F CA -0.380 57.606 58.000 -0.022 0.000 1.009 154 F CB 1.661 40.649 39.000 -0.021 0.000 1.276 154 F HN 0.409 nan 8.300 nan 0.000 0.492 155 E N -0.419 119.893 120.200 0.187 0.000 2.433 155 E HA 0.242 4.592 4.350 -0.000 0.000 0.278 155 E C -1.431 175.214 176.600 0.075 0.000 0.976 155 E CA -1.235 55.221 56.400 0.094 0.000 0.793 155 E CB 1.951 31.678 29.700 0.045 0.000 1.311 155 E HN 0.596 nan 8.360 nan 0.000 0.460 156 N N 0.268 118.994 118.700 0.044 0.000 2.317 156 N HA -0.024 4.716 4.740 -0.000 0.000 0.245 156 N C 0.740 176.261 175.510 0.017 0.000 1.294 156 N CA -0.320 52.746 53.050 0.026 0.000 0.924 156 N CB 0.880 39.378 38.487 0.018 0.000 1.186 156 N HN 0.512 nan 8.380 nan 0.000 0.495 157 K N -0.241 120.163 120.400 0.007 0.000 2.032 157 K HA -0.301 4.019 4.320 -0.000 0.000 0.209 157 K C 1.629 178.229 176.600 0.001 0.000 1.048 157 K CA 1.709 57.997 56.287 0.001 0.000 0.927 157 K CB -0.252 32.245 32.500 -0.005 0.000 0.712 157 K HN 0.709 nan 8.250 nan 0.000 0.441 158 E N 0.226 120.428 120.200 0.002 0.000 2.065 158 E HA -0.281 4.069 4.350 -0.000 0.000 0.201 158 E C 1.981 178.582 176.600 0.001 0.000 1.016 158 E CA 1.902 58.303 56.400 0.001 0.000 0.818 158 E CB -0.280 29.422 29.700 0.003 0.000 0.749 158 E HN 0.377 nan 8.360 nan 0.000 0.453 159 S N -0.290 115.413 115.700 0.004 0.000 2.359 159 S HA -0.258 4.212 4.470 -0.000 0.000 0.223 159 S C 2.031 176.629 174.600 -0.003 0.000 1.039 159 S CA 1.799 60.000 58.200 0.003 0.000 1.042 159 S CB -0.520 62.685 63.200 0.008 0.000 0.915 159 S HN 0.460 nan 8.310 nan 0.000 0.439 160 A N 1.849 124.668 122.820 -0.002 0.000 1.849 160 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 160 A C 2.154 179.730 177.584 -0.014 0.000 1.202 160 A CA 1.966 53.997 52.037 -0.010 0.000 0.629 160 A CB -1.253 17.743 19.000 -0.008 0.000 0.834 160 A HN 0.658 nan 8.150 nan 0.000 0.447 161 I N -0.344 120.220 120.570 -0.011 0.000 2.147 161 I HA -0.430 3.740 4.170 -0.000 0.000 0.245 161 I C 2.524 178.632 176.117 -0.015 0.000 1.059 161 I CA 2.317 63.609 61.300 -0.012 0.000 1.320 161 I CB -0.473 37.523 38.000 -0.008 0.000 1.021 161 I HN 0.375 nan 8.210 nan 0.000 0.415 162 K N 0.403 120.796 120.400 -0.011 0.000 1.978 162 K HA -0.158 4.162 4.320 -0.000 0.000 0.214 162 K C 2.011 178.601 176.600 -0.016 0.000 1.049 162 K CA 1.760 58.040 56.287 -0.012 0.000 0.939 162 K CB -0.609 31.886 32.500 -0.007 0.000 0.721 162 K HN 0.100 nan 8.250 nan 0.000 0.441 163 V N 1.993 121.896 119.914 -0.017 0.000 2.313 163 V HA -0.297 3.823 4.120 -0.000 0.000 0.253 163 V C 2.236 178.314 176.094 -0.027 0.000 1.070 163 V CA 1.760 64.048 62.300 -0.020 0.000 1.057 163 V CB -0.631 31.178 31.823 -0.023 0.000 0.653 163 V HN 0.271 nan 8.190 nan 0.000 0.450 164 L N 0.554 121.757 121.223 -0.032 0.000 1.932 164 L HA -0.213 4.127 4.340 -0.000 0.000 0.217 164 L C 2.452 179.284 176.870 -0.063 0.000 1.077 164 L CA 2.349 57.160 54.840 -0.049 0.000 0.765 164 L CB -1.106 40.927 42.059 -0.044 0.000 0.888 164 L HN 0.360 nan 8.230 nan 0.000 0.433 165 E N -0.381 119.788 120.200 -0.052 0.000 2.114 165 E HA -0.327 4.023 4.350 -0.000 0.000 0.199 165 E C 2.100 178.677 176.600 -0.038 0.000 1.008 165 E CA 1.888 58.258 56.400 -0.050 0.000 0.810 165 E CB -0.282 29.401 29.700 -0.027 0.000 0.739 165 E HN 0.358 nan 8.360 nan 0.000 0.456 166 K N 0.811 121.195 120.400 -0.026 0.000 2.059 166 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 166 K C 1.815 178.408 176.600 -0.012 0.000 1.050 166 K CA 1.876 58.154 56.287 -0.015 0.000 0.927 166 K CB -0.473 32.019 32.500 -0.013 0.000 0.714 166 K HN 0.156 nan 8.250 nan 0.000 0.447 167 A N -0.149 122.659 122.820 -0.021 0.000 2.123 167 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 167 A C 2.095 179.677 177.584 -0.004 0.000 1.152 167 A CA 0.812 52.845 52.037 -0.006 0.000 0.728 167 A CB -0.437 18.557 19.000 -0.009 0.000 0.814 167 A HN 0.342 nan 8.150 nan 0.000 0.464 168 I N -0.257 120.278 120.570 -0.059 0.000 2.202 168 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 168 I C 2.101 178.229 176.117 0.019 0.000 1.091 168 I CA 1.074 62.312 61.300 -0.102 0.000 1.368 168 I CB -0.220 37.660 38.000 -0.200 0.000 1.058 168 I HN 0.131 nan 8.210 nan 0.000 0.410 169 K N 1.427 121.837 120.400 0.016 0.000 2.097 169 K HA 0.000 4.320 4.320 -0.000 0.000 0.205 169 K C 2.094 178.728 176.600 0.056 0.000 1.050 169 K CA 1.409 57.720 56.287 0.040 0.000 0.938 169 K CB -0.869 31.642 32.500 0.018 0.000 0.718 169 K HN 0.273 nan 8.250 nan 0.000 0.442 170 A N 0.651 123.499 122.820 0.045 0.000 2.186 170 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 170 A C 2.001 179.623 177.584 0.064 0.000 1.159 170 A CA 1.064 53.124 52.037 0.038 0.000 0.680 170 A CB -0.595 18.422 19.000 0.028 0.000 0.787 170 A HN 0.391 nan 8.150 nan 0.000 0.467 171 Y N 0.870 121.156 120.300 -0.025 0.000 2.138 171 Y HA 0.054 4.604 4.550 -0.000 0.000 0.286 171 Y C 1.258 177.155 175.900 -0.004 0.000 1.115 171 Y CA 1.366 59.458 58.100 -0.014 0.000 1.105 171 Y CB -0.303 38.147 38.460 -0.016 0.000 1.004 171 Y HN 0.471 nan 8.280 nan 0.000 0.494 172 Q N 0.000 119.803 119.800 0.005 0.000 2.315 172 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 172 Q CA 0.000 55.751 55.803 -0.086 0.000 1.022 172 Q CB 0.000 28.794 28.738 0.093 0.000 1.108 172 Q HN 0.000 nan 8.270 nan 0.000 0.481