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 1zwk_1_B DATA FIRST_RESID 4 DATA SEQUENCE PYILVLYYSR HGATAEMARQ IARGVEQGGF EARVRTVPAV STEXXXXXXX DATA SEQUENCE XXXXGALYAT LEDLKNCAGL ALGSPTRFGN MASPLKYFLD GTSSLWLTGS DATA SEQUENCE LVGKPAAVFT STASLHGGQE TTQLSMLLPL LHHGMLVLGI PXXXXXXXXX DATA SEQUENCE XXXXTPYGAS HFAGADGKRS LDEHELTLCR ALGKRLAETA GKL 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.527 177.300 0.378 0.000 1.155 4 P CA 0.000 63.195 63.100 0.158 0.000 0.800 4 P CB 0.000 31.710 31.700 0.016 0.000 0.726 5 Y N -0.390 120.092 120.300 0.303 0.000 2.512 5 Y HA 0.737 5.286 4.550 -0.002 0.000 0.348 5 Y C -0.889 175.111 175.900 0.167 0.000 0.990 5 Y CA -1.706 56.548 58.100 0.257 0.000 1.033 5 Y CB 1.180 39.722 38.460 0.136 0.000 1.259 5 Y HN -0.228 nan 8.280 nan 0.000 0.461 6 I N 4.700 125.412 120.570 0.237 0.000 2.331 6 I HA 0.218 4.387 4.170 -0.001 0.000 0.292 6 I C -0.532 175.744 176.117 0.265 0.000 0.998 6 I CA -0.695 60.653 61.300 0.080 0.000 1.267 6 I CB 1.418 39.410 38.000 -0.013 0.000 1.386 6 I HN 0.701 nan 8.210 nan 0.000 0.476 7 L N 8.693 130.058 121.223 0.236 0.000 2.313 7 L HA 0.276 4.615 4.340 -0.001 0.000 0.282 7 L C -0.322 176.666 176.870 0.196 0.000 1.092 7 L CA 0.071 55.074 54.840 0.271 0.000 0.831 7 L CB 0.885 43.102 42.059 0.263 0.000 1.159 7 L HN 0.296 nan 8.230 nan 0.000 0.442 8 V N 7.053 127.090 119.914 0.205 0.000 2.304 8 V HA 0.312 4.431 4.120 -0.001 0.000 0.269 8 V C -0.133 176.154 176.094 0.321 0.000 1.036 8 V CA -0.490 61.962 62.300 0.254 0.000 0.840 8 V CB 0.782 32.725 31.823 0.200 0.000 1.036 8 V HN 0.638 nan 8.190 nan 0.000 0.466 9 L N 7.818 129.216 121.223 0.293 0.000 2.322 9 L HA 0.817 5.156 4.340 -0.001 0.000 0.281 9 L C -0.731 176.287 176.870 0.246 0.000 1.014 9 L CA -0.155 54.801 54.840 0.194 0.000 0.815 9 L CB 1.220 43.335 42.059 0.094 0.000 1.247 9 L HN 0.675 nan 8.230 nan 0.000 0.421 10 Y N 3.206 123.528 120.300 0.036 0.000 2.725 10 Y HA 0.623 5.172 4.550 -0.001 0.000 0.333 10 Y C -2.134 173.821 175.900 0.092 0.000 1.242 10 Y CA -1.513 56.599 58.100 0.021 0.000 1.059 10 Y CB 0.972 39.483 38.460 0.084 0.000 1.306 10 Y HN 0.622 nan 8.280 nan 0.000 0.454 11 Y N 0.704 121.015 120.300 0.018 0.000 2.512 11 Y HA 0.752 5.301 4.550 -0.001 0.000 0.348 11 Y C -1.338 174.666 175.900 0.174 0.000 0.990 11 Y CA -0.813 57.264 58.100 -0.039 0.000 1.033 11 Y CB 2.504 40.935 38.460 -0.048 0.000 1.259 11 Y HN 0.869 nan 8.280 nan 0.000 0.461 12 S N 2.998 118.167 115.700 -0.884 0.000 2.619 12 S HA 0.666 5.135 4.470 -0.001 0.000 0.280 12 S C 0.141 174.304 174.600 -0.728 0.000 1.150 12 S CA 0.108 58.035 58.200 -0.455 0.000 0.978 12 S CB 1.238 64.428 63.200 -0.017 0.000 1.041 12 S HN 1.067 nan 8.310 nan 0.000 0.485 13 R N 2.967 123.223 120.500 -0.407 0.000 2.039 13 R HA 0.245 4.584 4.340 -0.001 0.000 0.218 13 R C 1.476 177.592 176.300 -0.307 0.000 1.220 13 R CA 1.965 57.858 56.100 -0.345 0.000 0.993 13 R CB -1.612 28.483 30.300 -0.342 0.000 0.881 13 R HN 0.908 nan 8.270 nan 0.000 0.450 14 H N -1.984 117.070 119.070 -0.026 0.000 2.273 14 H HA 0.397 4.952 4.556 -0.002 0.000 0.317 14 H C 1.535 176.845 175.328 -0.030 0.000 1.062 14 H CA 0.994 57.032 56.048 -0.018 0.000 1.419 14 H CB 0.596 30.355 29.762 -0.004 0.000 1.442 14 H HN 0.602 nan 8.280 nan 0.000 0.542 15 G N -1.239 107.619 108.800 0.097 0.000 4.731 15 G HA2 0.165 4.124 3.960 -0.001 0.000 0.219 15 G HA3 0.165 4.124 3.960 -0.001 0.000 0.219 15 G C 0.997 175.896 174.900 -0.002 0.000 0.668 15 G CA 0.275 45.390 45.100 0.026 0.000 0.964 15 G HN 0.506 nan 8.290 nan 0.000 0.679 16 A N 0.346 123.179 122.820 0.021 0.000 1.897 16 A HA 0.143 4.462 4.320 -0.001 0.000 0.215 16 A C 2.348 179.902 177.584 -0.051 0.000 1.181 16 A CA 2.659 54.678 52.037 -0.031 0.000 0.620 16 A CB -0.624 18.428 19.000 0.087 0.000 0.821 16 A HN 0.307 nan 8.150 nan 0.000 0.443 17 T N 0.219 114.789 114.554 0.027 0.000 2.915 17 T HA 0.087 4.436 4.350 -0.001 0.000 0.269 17 T C 2.123 176.761 174.700 -0.103 0.000 1.071 17 T CA 1.187 63.333 62.100 0.077 0.000 1.132 17 T CB -0.277 68.683 68.868 0.154 0.000 0.878 17 T HN 0.555 nan 8.240 nan 0.000 0.479 18 A N 1.608 124.334 122.820 -0.157 0.000 1.930 18 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 18 A C 2.215 179.618 177.584 -0.301 0.000 1.175 18 A CA 1.812 53.640 52.037 -0.347 0.000 0.627 18 A CB -0.474 18.514 19.000 -0.019 0.000 0.815 18 A HN 0.471 nan 8.150 nan 0.000 0.443 19 E N 0.078 120.161 120.200 -0.195 0.000 2.072 19 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 19 E C 1.933 178.394 176.600 -0.232 0.000 0.985 19 E CA 1.681 57.969 56.400 -0.186 0.000 0.801 19 E CB -0.459 29.142 29.700 -0.164 0.000 0.750 19 E HN 0.589 nan 8.360 nan 0.000 0.452 20 M N 0.178 119.633 119.600 -0.242 0.000 2.106 20 M HA -0.206 4.274 4.480 -0.001 0.000 0.259 20 M C 2.361 178.374 176.300 -0.478 0.000 1.068 20 M CA 1.844 56.966 55.300 -0.296 0.000 1.100 20 M CB -0.469 32.035 32.600 -0.160 0.000 1.351 20 M HN 0.289 nan 8.290 nan 0.000 0.404 21 A N 0.378 122.915 122.820 -0.473 0.000 1.883 21 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 21 A C 2.177 179.557 177.584 -0.340 0.000 1.186 21 A CA 1.560 53.296 52.037 -0.501 0.000 0.624 21 A CB -0.572 18.028 19.000 -0.667 0.000 0.822 21 A HN 0.354 nan 8.150 nan 0.000 0.444 22 R N -0.591 119.746 120.500 -0.270 0.000 2.073 22 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 22 R C 2.244 178.448 176.300 -0.161 0.000 1.134 22 R CA 1.499 57.498 56.100 -0.169 0.000 0.952 22 R CB -0.818 29.402 30.300 -0.133 0.000 0.850 22 R HN 0.604 nan 8.270 nan 0.000 0.433 23 Q N 0.530 120.216 119.800 -0.190 0.000 2.135 23 Q HA -0.074 4.266 4.340 -0.001 0.000 0.204 23 Q C 2.328 178.220 176.000 -0.179 0.000 0.981 23 Q CA 1.176 56.880 55.803 -0.166 0.000 0.856 23 Q CB -0.389 28.248 28.738 -0.169 0.000 0.902 23 Q HN 0.405 nan 8.270 nan 0.000 0.425 24 I N 0.579 120.989 120.570 -0.266 0.000 2.226 24 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 24 I C 2.283 178.318 176.117 -0.137 0.000 1.100 24 I CA 1.014 62.165 61.300 -0.249 0.000 1.374 24 I CB -0.383 37.360 38.000 -0.427 0.000 1.057 24 I HN 0.084 nan 8.210 nan 0.000 0.413 25 A N 0.796 123.547 122.820 -0.116 0.000 1.908 25 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 25 A C 2.373 179.940 177.584 -0.028 0.000 1.181 25 A CA 1.380 53.391 52.037 -0.044 0.000 0.627 25 A CB -0.467 18.513 19.000 -0.033 0.000 0.818 25 A HN 0.249 nan 8.150 nan 0.000 0.445 26 R N -0.679 119.791 120.500 -0.050 0.000 2.094 26 R HA -0.169 4.170 4.340 -0.001 0.000 0.239 26 R C 2.424 178.710 176.300 -0.025 0.000 1.137 26 R CA 1.572 57.651 56.100 -0.036 0.000 0.943 26 R CB -1.588 28.682 30.300 -0.051 0.000 0.850 26 R HN 0.540 nan 8.270 nan 0.000 0.433 27 G N 0.948 109.722 108.800 -0.043 0.000 2.491 27 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 27 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 27 G C 1.649 176.549 174.900 0.000 0.000 1.180 27 G CA 1.299 46.380 45.100 -0.031 0.000 0.774 27 G HN 0.196 nan 8.290 nan 0.000 0.562 28 V N 0.726 120.642 119.914 0.005 0.000 2.317 28 V HA -0.270 3.849 4.120 -0.001 0.000 0.251 28 V C 2.688 178.844 176.094 0.103 0.000 1.065 28 V CA 2.548 64.878 62.300 0.050 0.000 1.049 28 V CB -0.615 31.244 31.823 0.059 0.000 0.651 28 V HN 0.498 nan 8.190 nan 0.000 0.450 29 E N -0.422 119.820 120.200 0.071 0.000 2.028 29 E HA -0.253 4.096 4.350 -0.001 0.000 0.191 29 E C 2.362 178.997 176.600 0.058 0.000 0.988 29 E CA 1.333 57.775 56.400 0.069 0.000 0.799 29 E CB -0.197 29.525 29.700 0.037 0.000 0.755 29 E HN 0.670 nan 8.360 nan 0.000 0.447 30 Q N -0.550 119.273 119.800 0.037 0.000 2.248 30 Q HA -0.126 4.213 4.340 -0.001 0.000 0.208 30 Q C 1.881 177.911 176.000 0.050 0.000 0.984 30 Q CA 1.153 56.975 55.803 0.031 0.000 0.875 30 Q CB -0.102 28.645 28.738 0.015 0.000 0.910 30 Q HN 0.271 nan 8.270 nan 0.000 0.433 31 G N -0.810 108.037 108.800 0.079 0.000 3.088 31 G HA2 0.278 4.237 3.960 -0.001 0.000 0.212 31 G HA3 0.278 4.237 3.960 -0.001 0.000 0.212 31 G C 0.741 175.763 174.900 0.202 0.000 1.173 31 G CA 0.194 45.363 45.100 0.115 0.000 0.779 31 G HN 0.440 nan 8.290 nan 0.000 0.540 32 G N -1.327 107.566 108.800 0.156 0.000 2.130 32 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 32 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 32 G C -0.129 174.764 174.900 -0.012 0.000 0.999 32 G CA -0.193 44.952 45.100 0.075 0.000 0.686 32 G HN 0.306 nan 8.290 nan 0.000 0.515 33 F N -0.147 119.815 119.950 0.020 0.000 2.603 33 F HA 0.692 5.218 4.527 -0.002 0.000 0.317 33 F C 0.410 176.239 175.800 0.049 0.000 1.066 33 F CA -0.040 57.981 58.000 0.036 0.000 0.941 33 F CB 1.379 40.401 39.000 0.035 0.000 1.291 33 F HN 0.229 nan 8.300 nan 0.000 0.472 34 E N 0.733 121.087 120.200 0.257 0.000 2.259 34 E HA 0.633 4.982 4.350 -0.001 0.000 0.281 34 E C -0.715 176.032 176.600 0.245 0.000 1.037 34 E CA -0.341 56.179 56.400 0.200 0.000 0.854 34 E CB 0.705 30.508 29.700 0.172 0.000 1.051 34 E HN 0.833 nan 8.360 nan 0.000 0.409 35 A N 3.334 126.246 122.820 0.154 0.000 2.252 35 A HA 0.574 4.893 4.320 -0.001 0.000 0.309 35 A C 0.350 177.994 177.584 0.101 0.000 1.285 35 A CA -0.520 51.599 52.037 0.137 0.000 0.900 35 A CB 0.236 19.284 19.000 0.079 0.000 1.157 35 A HN 0.629 nan 8.150 nan 0.000 0.536 36 R N 3.468 124.044 120.500 0.126 0.000 2.230 36 R HA 0.433 4.772 4.340 -0.001 0.000 0.337 36 R C -1.326 175.021 176.300 0.078 0.000 1.063 36 R CA -0.233 55.880 56.100 0.022 0.000 0.935 36 R CB 0.402 30.612 30.300 -0.150 0.000 1.121 36 R HN 0.459 nan 8.270 nan 0.000 0.486 37 V N 6.308 126.264 119.914 0.071 0.000 2.389 37 V HA 0.356 4.475 4.120 -0.001 0.000 0.264 37 V C 0.146 176.318 176.094 0.130 0.000 1.049 37 V CA -0.262 62.119 62.300 0.134 0.000 0.932 37 V CB 0.834 32.726 31.823 0.115 0.000 1.011 37 V HN 0.656 nan 8.190 nan 0.000 0.475 38 R N 2.577 123.163 120.500 0.143 0.000 2.807 38 R HA 0.709 5.048 4.340 -0.001 0.000 0.276 38 R C -0.152 176.044 176.300 -0.173 0.000 0.979 38 R CA -0.557 55.544 56.100 0.002 0.000 0.928 38 R CB 2.160 32.433 30.300 -0.045 0.000 1.191 38 R HN 0.658 nan 8.270 nan 0.000 0.471 39 T N -0.616 113.753 114.554 -0.308 0.000 2.718 39 T HA 0.720 5.069 4.350 -0.001 0.000 0.267 39 T C -0.879 173.704 174.700 -0.195 0.000 0.957 39 T CA -0.526 61.265 62.100 -0.514 0.000 1.025 39 T CB 1.265 69.713 68.868 -0.701 0.000 1.355 39 T HN 0.383 nan 8.240 nan 0.000 0.572 40 V N 0.150 120.004 119.914 -0.100 0.000 2.962 40 V HA 0.880 4.999 4.120 -0.001 0.000 0.313 40 V C -2.933 173.116 176.094 -0.076 0.000 1.099 40 V CA -2.522 59.707 62.300 -0.118 0.000 0.971 40 V CB 1.493 33.214 31.823 -0.171 0.000 1.028 40 V HN 0.759 nan 8.190 nan 0.000 0.430 41 P HA 0.438 nan 4.420 nan 0.000 0.278 41 P C -0.026 177.195 177.300 -0.131 0.000 1.238 41 P CA 0.059 62.880 63.100 -0.466 0.000 0.794 41 P CB 1.159 32.353 31.700 -0.843 0.000 0.955 42 A N 2.279 125.091 122.820 -0.014 0.000 2.492 42 A HA 0.374 4.694 4.320 -0.001 0.000 0.236 42 A C 0.438 177.942 177.584 -0.133 0.000 1.078 42 A CA 0.103 52.124 52.037 -0.026 0.000 0.773 42 A CB -0.396 18.629 19.000 0.042 0.000 1.023 42 A HN 0.509 nan 8.150 nan 0.000 0.504 43 V N -0.787 119.021 119.914 -0.175 0.000 2.914 43 V HA 0.949 5.069 4.120 -0.001 0.000 0.314 43 V C -0.164 175.823 176.094 -0.179 0.000 1.084 43 V CA 0.162 62.309 62.300 -0.255 0.000 0.963 43 V CB 1.357 32.937 31.823 -0.406 0.000 1.025 43 V HN 1.817 nan 8.190 nan 0.000 0.432 44 S N 0.753 116.345 115.700 -0.180 0.000 2.656 44 S HA 0.599 5.068 4.470 -0.001 0.000 0.273 44 S C 0.443 174.974 174.600 -0.115 0.000 1.168 44 S CA 0.095 58.226 58.200 -0.115 0.000 0.817 44 S CB 1.323 64.478 63.200 -0.076 0.000 1.146 44 S HN 1.756 nan 8.310 nan 0.000 0.475 45 T N -1.848 112.661 114.554 -0.076 0.000 3.034 45 T HA 0.410 4.759 4.350 -0.001 0.000 0.248 45 T C 0.244 174.916 174.700 -0.045 0.000 1.040 45 T CA 0.314 62.378 62.100 -0.061 0.000 1.107 45 T CB -0.295 68.547 68.868 -0.044 0.000 0.932 45 T HN 0.709 nan 8.240 nan 0.000 0.474 59 A N -0.966 121.836 122.820 -0.030 0.000 2.272 59 A HA 0.742 5.061 4.320 -0.001 0.000 0.275 59 A C 0.092 177.565 177.584 -0.185 0.000 1.096 59 A CA -0.245 51.764 52.037 -0.046 0.000 0.822 59 A CB 0.708 19.758 19.000 0.083 0.000 1.088 59 A HN 1.185 nan 8.150 nan 0.000 0.495 60 L N -0.176 120.949 121.223 -0.163 0.000 2.464 60 L HA 0.284 4.623 4.340 -0.001 0.000 0.264 60 L C -0.701 176.056 176.870 -0.189 0.000 1.199 60 L CA 0.313 55.013 54.840 -0.233 0.000 0.818 60 L CB 0.191 42.177 42.059 -0.122 0.000 1.102 60 L HN 0.576 nan 8.230 nan 0.000 0.473 61 Y N 1.930 122.183 120.300 -0.078 0.000 2.319 61 Y HA 0.471 5.021 4.550 -0.001 0.000 0.328 61 Y C 0.656 176.477 175.900 -0.131 0.000 1.133 61 Y CA -0.849 57.181 58.100 -0.116 0.000 1.265 61 Y CB 0.413 38.834 38.460 -0.065 0.000 1.218 61 Y HN 0.631 nan 8.280 nan 0.000 0.508 62 A N 2.451 125.218 122.820 -0.087 0.000 2.425 62 A HA 0.520 4.839 4.320 -0.001 0.000 0.249 62 A C 0.395 177.978 177.584 -0.002 0.000 1.084 62 A CA -0.152 51.777 52.037 -0.181 0.000 0.781 62 A CB -0.186 18.489 19.000 -0.541 0.000 1.019 62 A HN 0.773 nan 8.150 nan 0.000 0.490 63 T N 0.115 114.770 114.554 0.168 0.000 2.940 63 T HA 0.486 4.835 4.350 -0.001 0.000 0.288 63 T C 0.935 175.863 174.700 0.380 0.000 1.033 63 T CA -0.689 61.580 62.100 0.281 0.000 1.033 63 T CB 0.845 69.807 68.868 0.157 0.000 1.079 63 T HN 0.267 nan 8.240 nan 0.000 0.496 64 L N 0.873 122.250 121.223 0.257 0.000 2.051 64 L HA -0.128 4.212 4.340 -0.001 0.000 0.214 64 L C 2.874 179.814 176.870 0.118 0.000 1.076 64 L CA 1.839 56.741 54.840 0.103 0.000 0.758 64 L CB -0.665 41.386 42.059 -0.013 0.000 0.890 64 L HN 0.763 nan 8.230 nan 0.000 0.433 65 E N -0.568 119.702 120.200 0.116 0.000 2.106 65 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 65 E C 1.814 178.507 176.600 0.155 0.000 0.984 65 E CA 1.100 57.565 56.400 0.108 0.000 0.806 65 E CB -0.271 29.482 29.700 0.088 0.000 0.750 65 E HN 0.570 nan 8.360 nan 0.000 0.458 66 D N 0.959 121.464 120.400 0.175 0.000 2.133 66 D HA -0.166 4.473 4.640 -0.001 0.000 0.195 66 D C 2.153 178.614 176.300 0.268 0.000 0.997 66 D CA 0.754 54.889 54.000 0.226 0.000 0.840 66 D CB -0.178 40.719 40.800 0.160 0.000 0.947 66 D HN 0.183 nan 8.370 nan 0.000 0.452 67 L N 0.456 121.802 121.223 0.205 0.000 2.072 67 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 67 L C 2.522 179.430 176.870 0.063 0.000 1.079 67 L CA 0.921 55.842 54.840 0.134 0.000 0.752 67 L CB -0.145 41.976 42.059 0.103 0.000 0.906 67 L HN -0.052 nan 8.230 nan 0.000 0.436 68 K N -0.086 120.353 120.400 0.065 0.000 2.103 68 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 68 K C 1.202 177.823 176.600 0.034 0.000 1.048 68 K CA 1.484 57.792 56.287 0.036 0.000 0.930 68 K CB 0.135 32.662 32.500 0.045 0.000 0.716 68 K HN 0.298 nan 8.250 nan 0.000 0.444 69 N N 0.303 119.052 118.700 0.081 0.000 2.203 69 N HA 0.037 4.776 4.740 -0.001 0.000 0.207 69 N C 0.063 175.448 175.510 -0.208 0.000 1.130 69 N CA 0.169 53.249 53.050 0.050 0.000 0.861 69 N CB 0.057 38.659 38.487 0.192 0.000 1.005 69 N HN 0.311 nan 8.380 nan 0.000 0.507 70 C N -0.701 118.431 119.300 -0.280 0.000 2.595 70 C HA 0.671 5.130 4.460 -0.001 0.000 0.384 70 C C 1.936 176.686 174.990 -0.400 0.000 1.289 70 C CA -0.799 57.818 59.018 -0.668 0.000 2.372 70 C CB 0.484 28.080 27.740 -0.240 0.000 2.593 70 C HN 0.313 nan 8.230 nan 0.000 0.639 71 A N 1.342 123.925 122.820 -0.395 0.000 2.218 71 A HA 0.616 4.936 4.320 -0.001 0.000 0.209 71 A C 1.063 178.524 177.584 -0.205 0.000 1.168 71 A CA 0.748 52.657 52.037 -0.213 0.000 0.804 71 A CB -0.707 18.219 19.000 -0.122 0.000 0.834 71 A HN 2.203 nan 8.150 nan 0.000 0.482 72 G N -1.837 106.848 108.800 -0.191 0.000 2.316 72 G HA2 0.485 4.444 3.960 -0.001 0.000 0.296 72 G HA3 0.485 4.444 3.960 -0.001 0.000 0.296 72 G C -2.057 172.801 174.900 -0.070 0.000 1.399 72 G CA -0.217 44.802 45.100 -0.135 0.000 0.833 72 G HN 0.901 nan 8.290 nan 0.000 0.565 73 L N 0.107 121.317 121.223 -0.021 0.000 2.464 73 L HA 0.916 5.256 4.340 -0.001 0.000 0.266 73 L C -0.303 176.616 176.870 0.082 0.000 0.965 73 L CA -0.422 54.443 54.840 0.043 0.000 0.833 73 L CB 1.880 43.962 42.059 0.039 0.000 1.296 73 L HN 1.641 nan 8.230 nan 0.000 0.405 74 A N 4.586 127.496 122.820 0.151 0.000 2.303 74 A HA 0.771 5.090 4.320 -0.001 0.000 0.320 74 A C -1.613 176.145 177.584 0.290 0.000 1.192 74 A CA -0.443 51.749 52.037 0.260 0.000 0.821 74 A CB 1.142 20.333 19.000 0.318 0.000 1.188 74 A HN 0.756 nan 8.150 nan 0.000 0.492 75 L N 2.749 124.055 121.223 0.139 0.000 2.325 75 L HA 0.774 5.113 4.340 -0.001 0.000 0.281 75 L C 0.249 176.782 176.870 -0.562 0.000 1.004 75 L CA 0.149 54.946 54.840 -0.073 0.000 0.823 75 L CB 1.661 43.711 42.059 -0.015 0.000 1.236 75 L HN 0.765 nan 8.230 nan 0.000 0.415 76 G N 2.114 110.449 108.800 -0.776 0.000 2.482 76 G HA2 0.673 4.633 3.960 -0.001 0.000 0.317 76 G HA3 0.673 4.633 3.960 -0.001 0.000 0.317 76 G C -1.515 173.195 174.900 -0.316 0.000 1.241 76 G CA -0.334 44.038 45.100 -1.212 0.000 0.967 76 G HN 0.699 nan 8.290 nan 0.000 0.482 77 S N 1.405 116.989 115.700 -0.194 0.000 2.565 77 S HA 0.762 5.231 4.470 -0.001 0.000 0.269 77 S C -3.110 171.525 174.600 0.057 0.000 1.153 77 S CA -0.986 57.232 58.200 0.030 0.000 0.835 77 S CB 2.469 65.693 63.200 0.040 0.000 1.122 77 S HN 0.447 nan 8.310 nan 0.000 0.462 78 P HA 0.211 nan 4.420 nan 0.000 0.275 78 P C -0.320 177.013 177.300 0.055 0.000 1.228 78 P CA -0.082 63.072 63.100 0.089 0.000 0.786 78 P CB 0.082 31.835 31.700 0.089 0.000 0.927 79 T N 1.088 115.666 114.554 0.039 0.000 2.751 79 T HA 0.225 4.574 4.350 -0.001 0.000 0.290 79 T C 0.412 175.083 174.700 -0.050 0.000 0.919 79 T CA -0.666 61.441 62.100 0.012 0.000 1.136 79 T CB -0.394 68.486 68.868 0.020 0.000 0.875 79 T HN 0.190 nan 8.240 nan 0.000 0.532 80 R N 3.289 123.765 120.500 -0.041 0.000 2.332 80 R HA 0.277 4.616 4.340 -0.001 0.000 0.306 80 R C -0.457 175.844 176.300 0.003 0.000 1.117 80 R CA -1.295 54.737 56.100 -0.115 0.000 1.108 80 R CB -0.596 29.692 30.300 -0.020 0.000 1.126 80 R HN 0.782 nan 8.270 nan 0.000 0.548 81 F N 1.365 121.339 119.950 0.039 0.000 2.969 81 F HA -0.269 4.257 4.527 -0.001 0.000 0.273 81 F C 1.394 177.210 175.800 0.026 0.000 0.986 81 F CA 1.322 59.341 58.000 0.032 0.000 0.926 81 F CB -1.846 37.169 39.000 0.025 0.000 0.887 81 F HN 0.860 nan 8.300 nan 0.000 0.816 82 G N -1.045 107.833 108.800 0.130 0.000 2.179 82 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.260 82 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.260 82 G C 0.273 175.214 174.900 0.067 0.000 0.977 82 G CA 0.404 45.557 45.100 0.090 0.000 0.641 82 G HN 0.612 nan 8.290 nan 0.000 0.533 83 N N -0.375 118.370 118.700 0.075 0.000 2.629 83 N HA 0.678 5.417 4.740 -0.001 0.000 0.279 83 N C 0.585 176.121 175.510 0.043 0.000 1.344 83 N CA -0.365 52.718 53.050 0.055 0.000 0.789 83 N CB 0.848 39.373 38.487 0.064 0.000 1.508 83 N HN 0.527 nan 8.380 nan 0.000 0.516 84 M N -0.059 119.560 119.600 0.032 0.000 2.226 84 M HA 0.558 5.037 4.480 -0.001 0.000 0.324 84 M C 0.236 176.547 176.300 0.018 0.000 1.112 84 M CA -0.362 54.953 55.300 0.025 0.000 1.176 84 M CB 0.437 33.048 32.600 0.018 0.000 1.430 84 M HN 0.422 nan 8.290 nan 0.000 0.462 85 A N 2.196 125.021 122.820 0.009 0.000 2.462 85 A HA 0.325 4.644 4.320 -0.001 0.000 0.243 85 A C 1.135 178.643 177.584 -0.126 0.000 1.076 85 A CA -0.102 51.902 52.037 -0.055 0.000 0.773 85 A CB -0.054 18.916 19.000 -0.051 0.000 1.010 85 A HN 1.040 nan 8.150 nan 0.000 0.493 86 S N 2.349 117.966 115.700 -0.137 0.000 2.370 86 S HA -0.113 4.356 4.470 -0.001 0.000 0.226 86 S C -0.913 173.613 174.600 -0.124 0.000 1.033 86 S CA 1.700 59.840 58.200 -0.099 0.000 1.011 86 S CB -1.561 61.592 63.200 -0.078 0.000 0.852 86 S HN 0.660 nan 8.310 nan 0.000 0.457 87 P HA -0.021 nan 4.420 nan 0.000 0.218 87 P C 1.585 178.828 177.300 -0.096 0.000 1.148 87 P CA 0.515 63.447 63.100 -0.280 0.000 0.822 87 P CB -0.067 31.240 31.700 -0.656 0.000 0.784 88 L N 0.003 121.143 121.223 -0.138 0.000 2.049 88 L HA -0.027 4.312 4.340 -0.001 0.000 0.203 88 L C 2.250 179.181 176.870 0.101 0.000 1.074 88 L CA 2.033 56.890 54.840 0.030 0.000 0.749 88 L CB -1.330 40.746 42.059 0.029 0.000 0.907 88 L HN -0.285 nan 8.230 nan 0.000 0.439 89 K N -1.044 119.388 120.400 0.052 0.000 2.089 89 K HA -0.312 4.007 4.320 -0.001 0.000 0.210 89 K C 2.205 178.853 176.600 0.079 0.000 1.048 89 K CA 2.150 58.472 56.287 0.059 0.000 0.926 89 K CB -0.913 31.610 32.500 0.039 0.000 0.714 89 K HN 0.471 nan 8.250 nan 0.000 0.448 90 Y N -0.392 119.900 120.300 -0.014 0.000 2.165 90 Y HA -0.209 4.340 4.550 -0.002 0.000 0.286 90 Y C 1.924 177.839 175.900 0.025 0.000 1.155 90 Y CA 2.026 60.119 58.100 -0.011 0.000 1.164 90 Y CB -0.486 37.954 38.460 -0.033 0.000 0.978 90 Y HN 0.190 nan 8.280 nan 0.000 0.513 91 F N -0.176 119.740 119.950 -0.056 0.000 2.186 91 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 91 F C 1.799 177.526 175.800 -0.123 0.000 1.090 91 F CA 1.504 59.436 58.000 -0.114 0.000 1.307 91 F CB -0.438 38.546 39.000 -0.027 0.000 1.019 91 F HN 0.018 nan 8.300 nan 0.000 0.489 92 L N -0.120 121.082 121.223 -0.035 0.000 2.056 92 L HA -0.203 4.136 4.340 -0.001 0.000 0.207 92 L C 2.053 178.824 176.870 -0.166 0.000 1.078 92 L CA 1.365 56.151 54.840 -0.089 0.000 0.749 92 L CB -0.891 41.196 42.059 0.047 0.000 0.901 92 L HN -0.012 nan 8.230 nan 0.000 0.433 93 D N 0.403 120.701 120.400 -0.171 0.000 2.228 93 D HA -0.151 4.488 4.640 -0.001 0.000 0.203 93 D C 1.877 178.020 176.300 -0.262 0.000 0.988 93 D CA 1.384 55.270 54.000 -0.190 0.000 0.864 93 D CB -0.253 40.447 40.800 -0.166 0.000 0.928 93 D HN 0.352 nan 8.370 nan 0.000 0.469 94 G N -0.327 108.239 108.800 -0.389 0.000 3.327 94 G HA2 0.012 3.971 3.960 -0.001 0.000 0.240 94 G HA3 0.012 3.971 3.960 -0.001 0.000 0.240 94 G C 0.943 175.650 174.900 -0.322 0.000 1.222 94 G CA 0.590 45.465 45.100 -0.374 0.000 0.871 94 G HN 0.325 nan 8.290 nan 0.000 0.525 95 T N -3.504 110.905 114.554 -0.241 0.000 3.215 95 T HA 0.252 4.601 4.350 -0.001 0.000 0.271 95 T C 1.985 176.675 174.700 -0.016 0.000 1.012 95 T CA 0.451 62.471 62.100 -0.133 0.000 0.899 95 T CB 0.327 69.149 68.868 -0.076 0.000 1.089 95 T HN -0.019 nan 8.240 nan 0.000 0.552 96 S N 2.363 118.018 115.700 -0.076 0.000 2.389 96 S HA -0.241 4.228 4.470 -0.001 0.000 0.229 96 S C 2.299 176.879 174.600 -0.033 0.000 1.048 96 S CA 2.009 60.166 58.200 -0.071 0.000 1.117 96 S CB -0.959 62.188 63.200 -0.088 0.000 1.020 96 S HN 0.792 nan 8.310 nan 0.000 0.430 97 S N 1.367 117.044 115.700 -0.037 0.000 2.372 97 S HA -0.154 4.315 4.470 -0.001 0.000 0.227 97 S C 1.834 176.441 174.600 0.013 0.000 1.044 97 S CA 1.488 59.676 58.200 -0.020 0.000 1.050 97 S CB -0.625 62.557 63.200 -0.029 0.000 0.901 97 S HN 0.464 nan 8.310 nan 0.000 0.447 98 L N -0.213 121.033 121.223 0.038 0.000 2.131 98 L HA -0.035 4.304 4.340 -0.001 0.000 0.210 98 L C 3.145 180.123 176.870 0.181 0.000 1.092 98 L CA 1.919 56.807 54.840 0.081 0.000 0.759 98 L CB -0.941 41.137 42.059 0.032 0.000 0.903 98 L HN 0.723 nan 8.230 nan 0.000 0.435 99 W N -0.192 121.243 121.300 0.224 0.000 2.407 99 W HA -0.120 4.539 4.660 -0.001 0.000 0.305 99 W C 2.212 178.729 176.519 -0.003 0.000 1.196 99 W CA 1.176 58.540 57.345 0.032 0.000 1.311 99 W CB -0.919 28.353 29.460 -0.313 0.000 1.135 99 W HN 0.089 nan 8.180 nan 0.000 0.514 100 L N 1.881 123.093 121.223 -0.017 0.000 1.971 100 L HA -0.179 4.160 4.340 -0.001 0.000 0.215 100 L C 2.817 179.687 176.870 0.000 0.000 1.072 100 L CA 3.471 58.300 54.840 -0.019 0.000 0.758 100 L CB -1.299 40.746 42.059 -0.023 0.000 0.889 100 L HN 0.403 nan 8.230 nan 0.000 0.433 101 T N -2.426 112.136 114.554 0.012 0.000 3.284 101 T HA 0.208 4.557 4.350 -0.001 0.000 0.252 101 T C 1.202 175.918 174.700 0.027 0.000 1.144 101 T CA 0.297 62.406 62.100 0.015 0.000 1.021 101 T CB -1.272 67.605 68.868 0.014 0.000 0.984 101 T HN 0.747 nan 8.240 nan 0.000 0.545 102 G N 0.919 109.742 108.800 0.039 0.000 2.366 102 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.299 102 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.299 102 G C 0.090 175.026 174.900 0.060 0.000 1.020 102 G CA 0.433 45.565 45.100 0.053 0.000 1.026 102 G HN 0.860 nan 8.290 nan 0.000 0.512 103 S N -1.334 114.410 115.700 0.073 0.000 2.686 103 S HA 0.709 5.178 4.470 -0.001 0.000 0.270 103 S C 1.795 176.429 174.600 0.056 0.000 1.194 103 S CA 0.199 58.428 58.200 0.048 0.000 0.990 103 S CB 0.481 63.692 63.200 0.018 0.000 1.029 103 S HN 1.252 nan 8.310 nan 0.000 0.560 104 L N -1.049 120.171 121.223 -0.005 0.000 5.308 104 L HA -0.180 4.160 4.340 -0.001 0.000 0.421 104 L C 0.282 177.164 176.870 0.019 0.000 0.927 104 L CA 0.253 55.079 54.840 -0.024 0.000 1.529 104 L CB -2.210 39.786 42.059 -0.105 0.000 1.599 104 L HN 0.392 nan 8.230 nan 0.000 0.629 105 V N 1.142 121.082 119.914 0.043 0.000 2.617 105 V HA 0.294 4.413 4.120 -0.001 0.000 0.304 105 V C 1.677 177.782 176.094 0.018 0.000 1.040 105 V CA 1.692 64.016 62.300 0.040 0.000 1.149 105 V CB 0.735 32.582 31.823 0.040 0.000 0.914 105 V HN 0.635 nan 8.190 nan 0.000 0.487 106 G N 4.195 113.004 108.800 0.014 0.000 2.268 106 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.240 106 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.240 106 G C 0.255 175.151 174.900 -0.007 0.000 1.010 106 G CA 0.186 45.288 45.100 0.004 0.000 0.618 106 G HN 0.629 nan 8.290 nan 0.000 0.516 107 K N 2.230 122.621 120.400 -0.014 0.000 2.174 107 K HA 0.491 4.810 4.320 -0.001 0.000 0.275 107 K C -2.360 174.220 176.600 -0.032 0.000 1.015 107 K CA -1.619 54.646 56.287 -0.036 0.000 0.933 107 K CB 1.661 34.130 32.500 -0.051 0.000 1.025 107 K HN 0.160 nan 8.250 nan 0.000 0.463 108 P HA 0.207 nan 4.420 nan 0.000 0.276 108 P C -1.320 175.963 177.300 -0.029 0.000 1.252 108 P CA -0.473 62.605 63.100 -0.038 0.000 0.802 108 P CB 1.167 32.830 31.700 -0.061 0.000 1.035 109 A N 0.153 122.971 122.820 -0.003 0.000 2.604 109 A HA 0.752 5.071 4.320 -0.001 0.000 0.295 109 A C -1.499 176.113 177.584 0.046 0.000 1.067 109 A CA -0.352 51.698 52.037 0.022 0.000 0.683 109 A CB 1.317 20.335 19.000 0.030 0.000 1.281 109 A HN 0.632 nan 8.150 nan 0.000 0.407 110 A N 0.028 122.894 122.820 0.077 0.000 2.532 110 A HA 0.962 5.281 4.320 -0.001 0.000 0.290 110 A C -0.415 177.262 177.584 0.155 0.000 1.143 110 A CA -0.051 52.051 52.037 0.109 0.000 0.728 110 A CB 1.201 20.265 19.000 0.106 0.000 1.317 110 A HN 2.394 nan 8.150 nan 0.000 0.414 111 V N -1.867 118.152 119.914 0.176 0.000 3.102 111 V HA 1.019 5.139 4.120 -0.001 0.000 0.312 111 V C -0.843 175.429 176.094 0.296 0.000 1.135 111 V CA -0.948 61.445 62.300 0.155 0.000 1.022 111 V CB 1.365 33.227 31.823 0.065 0.000 1.056 111 V HN 1.738 nan 8.190 nan 0.000 0.436 112 F N -0.475 119.515 119.950 0.068 0.000 2.678 112 F HA 0.951 5.478 4.527 0.000 0.000 0.308 112 F C -0.573 175.273 175.800 0.076 0.000 1.118 112 F CA -0.113 57.923 58.000 0.062 0.000 0.959 112 F CB 1.334 40.353 39.000 0.032 0.000 1.305 112 F HN 0.939 nan 8.300 nan 0.000 0.443 113 T N -1.170 113.519 114.554 0.224 0.000 2.864 113 T HA 0.775 5.124 4.350 -0.001 0.000 0.299 113 T C -1.112 173.714 174.700 0.211 0.000 1.166 113 T CA -0.650 61.535 62.100 0.142 0.000 1.007 113 T CB 1.464 70.390 68.868 0.098 0.000 1.219 113 T HN 1.230 nan 8.240 nan 0.000 0.506 114 S N -0.042 115.768 115.700 0.183 0.000 2.570 114 S HA 0.803 5.272 4.470 -0.001 0.000 0.286 114 S C -1.058 173.635 174.600 0.155 0.000 1.099 114 S CA -0.462 57.872 58.200 0.224 0.000 0.913 114 S CB 2.038 65.393 63.200 0.258 0.000 1.085 114 S HN 1.167 nan 8.310 nan 0.000 0.480 115 T N 1.571 116.214 114.554 0.149 0.000 2.993 115 T HA 0.646 4.995 4.350 -0.001 0.000 0.312 115 T C 0.872 175.660 174.700 0.147 0.000 1.115 115 T CA 0.119 62.291 62.100 0.120 0.000 1.027 115 T CB 1.129 70.057 68.868 0.101 0.000 1.116 115 T HN 1.009 nan 8.240 nan 0.000 0.464 116 A N 3.185 126.071 122.820 0.110 0.000 1.841 116 A HA 0.227 4.546 4.320 -0.001 0.000 0.214 116 A C 1.583 179.289 177.584 0.203 0.000 1.195 116 A CA 1.270 53.376 52.037 0.115 0.000 0.611 116 A CB -0.956 18.087 19.000 0.072 0.000 0.835 116 A HN 0.936 nan 8.150 nan 0.000 0.443 117 S N -1.362 114.406 115.700 0.112 0.000 2.558 117 S HA 0.292 4.761 4.470 -0.001 0.000 0.288 117 S C 1.356 175.934 174.600 -0.037 0.000 1.318 117 S CA 0.240 58.474 58.200 0.056 0.000 1.056 117 S CB 0.684 63.901 63.200 0.029 0.000 0.853 117 S HN 1.218 nan 8.310 nan 0.000 0.505 118 L N 4.844 125.933 121.223 -0.223 0.000 2.023 118 L HA 0.166 4.505 4.340 -0.001 0.000 0.205 118 L C 1.685 178.236 176.870 -0.532 0.000 1.073 118 L CA 1.562 56.029 54.840 -0.622 0.000 0.745 118 L CB -1.862 39.738 42.059 -0.764 0.000 0.900 118 L HN 0.948 nan 8.230 nan 0.000 0.435 119 H N 0.799 119.805 119.070 -0.106 0.000 3.092 119 H HA 0.459 5.014 4.556 -0.001 0.000 0.263 119 H C 1.271 176.571 175.328 -0.046 0.000 1.611 119 H CA 0.128 56.133 56.048 -0.072 0.000 1.457 119 H CB -1.031 28.711 29.762 -0.033 0.000 1.731 119 H HN 0.769 nan 8.280 nan 0.000 0.532 120 G N 1.281 110.077 108.800 -0.007 0.000 2.707 120 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.279 120 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.279 120 G C 0.825 175.742 174.900 0.030 0.000 1.345 120 G CA 0.331 45.438 45.100 0.012 0.000 0.912 120 G HN 1.132 nan 8.290 nan 0.000 0.563 121 G N -3.143 105.682 108.800 0.042 0.000 2.480 121 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.193 121 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.193 121 G C 1.006 175.936 174.900 0.049 0.000 1.004 121 G CA 1.138 46.266 45.100 0.047 0.000 0.696 121 G HN 0.934 nan 8.290 nan 0.000 0.478 122 Q N 0.284 120.118 119.800 0.057 0.000 2.089 122 Q HA 0.105 4.444 4.340 -0.001 0.000 0.195 122 Q C 2.242 178.297 176.000 0.092 0.000 0.963 122 Q CA 1.248 57.096 55.803 0.075 0.000 0.834 122 Q CB -0.008 28.783 28.738 0.087 0.000 0.906 122 Q HN 0.684 nan 8.270 nan 0.000 0.452 123 E N 0.197 120.466 120.200 0.116 0.000 2.049 123 E HA -0.205 4.144 4.350 -0.001 0.000 0.198 123 E C 2.100 178.703 176.600 0.006 0.000 1.007 123 E CA 1.941 58.438 56.400 0.162 0.000 0.809 123 E CB -0.135 29.702 29.700 0.228 0.000 0.749 123 E HN 0.457 nan 8.360 nan 0.000 0.450 124 T N -1.009 113.546 114.554 0.002 0.000 2.788 124 T HA -0.123 4.226 4.350 -0.001 0.000 0.268 124 T C 2.061 176.744 174.700 -0.027 0.000 1.044 124 T CA 1.619 63.698 62.100 -0.036 0.000 1.139 124 T CB -0.607 68.260 68.868 -0.001 0.000 0.867 124 T HN 0.026 nan 8.240 nan 0.000 0.454 125 T N 2.152 116.710 114.554 0.008 0.000 2.737 125 T HA -0.083 4.267 4.350 -0.001 0.000 0.265 125 T C 2.168 176.871 174.700 0.005 0.000 1.038 125 T CA 1.301 63.410 62.100 0.015 0.000 1.144 125 T CB -0.397 68.490 68.868 0.032 0.000 0.866 125 T HN 0.477 nan 8.240 nan 0.000 0.434 126 Q N 0.250 120.063 119.800 0.021 0.000 2.096 126 Q HA -0.095 4.244 4.340 -0.001 0.000 0.204 126 Q C 2.320 178.303 176.000 -0.028 0.000 0.982 126 Q CA 1.122 56.944 55.803 0.033 0.000 0.850 126 Q CB -0.391 28.419 28.738 0.119 0.000 0.901 126 Q HN 0.278 nan 8.270 nan 0.000 0.422 127 L N 0.806 121.953 121.223 -0.127 0.000 1.989 127 L HA -0.204 4.135 4.340 -0.001 0.000 0.211 127 L C 2.334 179.147 176.870 -0.096 0.000 1.071 127 L CA 2.454 57.170 54.840 -0.206 0.000 0.749 127 L CB -0.936 40.939 42.059 -0.307 0.000 0.890 127 L HN 0.261 nan 8.230 nan 0.000 0.431 128 S N -1.657 114.008 115.700 -0.057 0.000 2.469 128 S HA -0.187 4.282 4.470 -0.001 0.000 0.238 128 S C 1.769 176.370 174.600 0.002 0.000 0.998 128 S CA 1.371 59.559 58.200 -0.020 0.000 0.957 128 S CB -0.585 62.613 63.200 -0.003 0.000 0.764 128 S HN 0.558 nan 8.310 nan 0.000 0.514 129 M N 0.314 119.914 119.600 0.001 0.000 2.486 129 M HA 0.301 4.780 4.480 -0.001 0.000 0.264 129 M C 1.782 178.098 176.300 0.026 0.000 1.125 129 M CA 0.563 55.873 55.300 0.016 0.000 1.144 129 M CB -0.288 32.315 32.600 0.005 0.000 1.353 129 M HN 0.252 nan 8.290 nan 0.000 0.466 130 L N 0.187 121.418 121.223 0.013 0.000 2.201 130 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 130 L C 2.213 179.090 176.870 0.011 0.000 1.105 130 L CA 0.795 55.645 54.840 0.017 0.000 0.775 130 L CB -0.670 41.391 42.059 0.003 0.000 0.913 130 L HN 0.324 nan 8.230 nan 0.000 0.440 131 L N 0.062 121.285 121.223 0.001 0.000 1.971 131 L HA -0.180 4.159 4.340 -0.001 0.000 0.215 131 L C -0.019 176.883 176.870 0.053 0.000 1.072 131 L CA 1.605 56.440 54.840 -0.009 0.000 0.758 131 L CB -2.306 39.760 42.059 0.011 0.000 0.889 131 L HN 0.245 nan 8.230 nan 0.000 0.433 132 P HA -0.187 nan 4.420 nan 0.000 0.215 132 P C 1.967 179.387 177.300 0.200 0.000 1.153 132 P CA 1.611 64.831 63.100 0.199 0.000 0.853 132 P CB -0.078 31.714 31.700 0.152 0.000 0.788 133 L N -1.523 119.784 121.223 0.139 0.000 2.127 133 L HA -0.151 4.188 4.340 -0.001 0.000 0.211 133 L C 2.744 179.680 176.870 0.110 0.000 1.089 133 L CA 1.172 56.092 54.840 0.132 0.000 0.757 133 L CB -1.049 41.057 42.059 0.079 0.000 0.899 133 L HN -0.083 nan 8.230 nan 0.000 0.434 134 L N -1.302 119.950 121.223 0.048 0.000 2.109 134 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 134 L C 2.636 179.496 176.870 -0.016 0.000 1.086 134 L CA 0.698 55.532 54.840 -0.009 0.000 0.760 134 L CB -0.654 41.358 42.059 -0.078 0.000 0.910 134 L HN 0.308 nan 8.230 nan 0.000 0.437 135 H N -1.179 117.892 119.070 0.001 0.000 2.518 135 H HA -0.099 4.456 4.556 -0.001 0.000 0.289 135 H C 1.459 176.726 175.328 -0.101 0.000 1.051 135 H CA 1.063 57.078 56.048 -0.056 0.000 1.280 135 H CB 0.110 29.816 29.762 -0.094 0.000 1.380 135 H HN 0.369 nan 8.280 nan 0.000 0.566 136 H N -0.943 118.191 119.070 0.106 0.000 2.549 136 H HA 0.154 4.709 4.556 -0.001 0.000 0.279 136 H C 0.991 176.338 175.328 0.033 0.000 1.018 136 H CA 0.633 56.713 56.048 0.054 0.000 1.175 136 H CB 0.629 30.414 29.762 0.038 0.000 1.485 136 H HN 0.481 nan 8.280 nan 0.000 0.543 137 G N 1.688 110.561 108.800 0.120 0.000 2.198 137 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.257 137 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.257 137 G C 0.338 175.272 174.900 0.057 0.000 1.042 137 G CA 0.317 45.458 45.100 0.068 0.000 0.791 137 G HN 0.231 nan 8.290 nan 0.000 0.502 138 M N -0.858 118.780 119.600 0.064 0.000 2.283 138 M HA 0.580 5.059 4.480 -0.001 0.000 0.314 138 M C 0.186 176.501 176.300 0.025 0.000 1.153 138 M CA -0.729 54.595 55.300 0.040 0.000 1.084 138 M CB 0.910 33.537 32.600 0.044 0.000 1.468 138 M HN -0.018 nan 8.290 nan 0.000 0.474 139 L N 2.309 123.540 121.223 0.014 0.000 2.255 139 L HA 0.370 4.709 4.340 -0.001 0.000 0.289 139 L C -0.229 176.649 176.870 0.014 0.000 1.046 139 L CA -0.328 54.518 54.840 0.011 0.000 0.816 139 L CB 0.845 42.906 42.059 0.002 0.000 1.197 139 L HN 0.448 nan 8.230 nan 0.000 0.427 140 V N 3.212 123.139 119.914 0.022 0.000 2.532 140 V HA 0.887 5.006 4.120 -0.001 0.000 0.295 140 V C -0.490 175.626 176.094 0.037 0.000 1.041 140 V CA -0.742 61.578 62.300 0.033 0.000 0.926 140 V CB 1.679 33.527 31.823 0.042 0.000 0.992 140 V HN 0.597 nan 8.190 nan 0.000 0.457 141 L N 3.108 124.356 121.223 0.042 0.000 2.424 141 L HA 1.129 5.468 4.340 -0.001 0.000 0.258 141 L C 0.132 177.033 176.870 0.052 0.000 0.995 141 L CA 0.052 54.915 54.840 0.038 0.000 0.821 141 L CB 1.307 43.377 42.059 0.018 0.000 1.383 141 L HN 0.907 nan 8.230 nan 0.000 0.410 142 G N 0.990 109.816 108.800 0.042 0.000 3.211 142 G HA2 0.701 4.660 3.960 -0.001 0.000 0.167 142 G HA3 0.701 4.660 3.960 -0.001 0.000 0.167 142 G C -0.825 174.078 174.900 0.005 0.000 1.212 142 G CA -0.936 44.187 45.100 0.038 0.000 0.928 142 G HN 0.619 nan 8.290 nan 0.000 0.607 143 I N 2.497 123.054 120.570 -0.022 0.000 2.330 143 I HA 0.278 4.447 4.170 -0.001 0.000 0.289 143 I C -1.796 174.295 176.117 -0.044 0.000 1.001 143 I CA -1.412 59.867 61.300 -0.034 0.000 1.193 143 I CB 1.622 39.595 38.000 -0.046 0.000 1.345 143 I HN 0.228 nan 8.210 nan 0.000 0.461 159 P HA 0.141 nan 4.420 nan 0.000 0.231 159 P C 0.737 177.781 177.300 -0.427 0.000 1.168 159 P CA 0.651 63.499 63.100 -0.419 0.000 0.779 159 P CB -0.217 31.126 31.700 -0.596 0.000 0.844 160 Y N -0.189 120.128 120.300 0.028 0.000 2.462 160 Y HA 0.485 5.034 4.550 -0.001 0.000 0.261 160 Y C 1.573 177.500 175.900 0.045 0.000 1.146 160 Y CA 0.226 58.345 58.100 0.032 0.000 1.283 160 Y CB 0.217 38.695 38.460 0.031 0.000 1.090 160 Y HN 0.017 nan 8.280 nan 0.000 0.526 161 G N -0.334 108.547 108.800 0.134 0.000 2.341 161 G HA2 0.423 4.382 3.960 -0.001 0.000 0.293 161 G HA3 0.423 4.382 3.960 -0.001 0.000 0.293 161 G C -1.624 173.344 174.900 0.114 0.000 1.298 161 G CA -0.722 44.455 45.100 0.129 0.000 0.868 161 G HN 0.214 nan 8.290 nan 0.000 0.540 162 A N -0.252 122.649 122.820 0.134 0.000 2.425 162 A HA 0.761 5.080 4.320 -0.001 0.000 0.249 162 A C 0.765 178.448 177.584 0.165 0.000 1.084 162 A CA 0.847 52.947 52.037 0.104 0.000 0.781 162 A CB 0.133 19.162 19.000 0.049 0.000 1.019 162 A HN 2.255 nan 8.150 nan 0.000 0.490 163 S N 1.027 116.806 115.700 0.132 0.000 2.549 163 S HA 0.657 5.126 4.470 -0.001 0.000 0.280 163 S C -0.949 173.772 174.600 0.201 0.000 1.109 163 S CA -0.710 57.588 58.200 0.163 0.000 0.905 163 S CB 1.423 64.697 63.200 0.123 0.000 1.081 163 S HN 1.088 nan 8.310 nan 0.000 0.477 164 H N 1.213 120.354 119.070 0.117 0.000 2.782 164 H HA 0.586 5.141 4.556 -0.002 0.000 0.347 164 H C -1.879 173.558 175.328 0.182 0.000 1.038 164 H CA -0.871 55.248 56.048 0.119 0.000 1.255 164 H CB 1.083 30.892 29.762 0.078 0.000 1.623 164 H HN 0.630 nan 8.280 nan 0.000 0.525 165 F N 5.167 124.751 119.950 -0.611 0.000 2.390 165 F HA 0.504 5.030 4.527 -0.002 0.000 0.361 165 F C 0.227 175.531 175.800 -0.827 0.000 1.124 165 F CA -0.418 57.280 58.000 -0.503 0.000 1.149 165 F CB 0.483 39.325 39.000 -0.263 0.000 1.160 165 F HN 0.717 nan 8.300 nan 0.000 0.501 166 A N 4.518 126.966 122.820 -0.621 0.000 2.147 166 A HA 0.483 4.802 4.320 -0.001 0.000 0.211 166 A C 1.186 178.429 177.584 -0.568 0.000 1.160 166 A CA 0.441 52.234 52.037 -0.407 0.000 0.781 166 A CB -1.192 17.824 19.000 0.028 0.000 0.842 166 A HN 1.751 nan 8.150 nan 0.000 0.475 167 G N -1.717 106.571 108.800 -0.853 0.000 2.854 167 G HA2 0.201 4.161 3.960 -0.001 0.000 0.686 167 G HA3 0.201 4.161 3.960 -0.001 0.000 0.686 167 G C 0.866 175.682 174.900 -0.141 0.000 1.202 167 G CA -0.001 44.756 45.100 -0.571 0.000 0.878 167 G HN 1.469 nan 8.290 nan 0.000 0.583 168 A N 1.683 124.509 122.820 0.010 0.000 1.985 168 A HA 0.193 4.512 4.320 -0.001 0.000 0.223 168 A C 1.936 179.500 177.584 -0.034 0.000 1.189 168 A CA 3.254 55.301 52.037 0.016 0.000 0.658 168 A CB -1.565 17.457 19.000 0.038 0.000 0.820 168 A HN 2.587 nan 8.150 nan 0.000 0.464 169 D N -1.090 119.271 120.400 -0.066 0.000 2.278 169 D HA 0.402 5.041 4.640 -0.001 0.000 0.240 169 D C 0.658 176.886 176.300 -0.121 0.000 1.347 169 D CA 0.291 54.238 54.000 -0.088 0.000 0.945 169 D CB -0.044 40.703 40.800 -0.088 0.000 1.175 169 D HN 0.920 nan 8.370 nan 0.000 0.519 170 G N -2.230 106.491 108.800 -0.132 0.000 2.468 170 G HA2 0.662 4.621 3.960 -0.001 0.000 0.320 170 G HA3 0.662 4.621 3.960 -0.001 0.000 0.320 170 G C 0.589 175.432 174.900 -0.094 0.000 1.137 170 G CA 1.005 46.010 45.100 -0.158 0.000 0.984 170 G HN 1.704 nan 8.290 nan 0.000 0.462 171 K N 2.084 122.448 120.400 -0.061 0.000 3.287 171 K HA -0.163 4.156 4.320 -0.001 0.000 0.268 171 K C 0.673 177.258 176.600 -0.025 0.000 1.339 171 K CA 0.683 56.953 56.287 -0.028 0.000 0.800 171 K CB -2.160 30.318 32.500 -0.036 0.000 1.744 171 K HN 1.041 nan 8.250 nan 0.000 0.526 172 R N 2.000 122.473 120.500 -0.044 0.000 2.507 172 R HA 0.209 4.548 4.340 -0.001 0.000 0.341 172 R C 0.018 176.355 176.300 0.062 0.000 0.960 172 R CA 0.839 56.908 56.100 -0.052 0.000 1.032 172 R CB -0.148 30.032 30.300 -0.199 0.000 0.933 172 R HN 0.573 nan 8.270 nan 0.000 0.418 173 S N 3.958 119.669 115.700 0.019 0.000 2.580 173 S HA 0.001 4.470 4.470 -0.001 0.000 0.266 173 S C 0.605 175.235 174.600 0.048 0.000 1.354 173 S CA -0.770 57.425 58.200 -0.008 0.000 1.008 173 S CB 0.429 63.613 63.200 -0.027 0.000 0.898 173 S HN 0.396 nan 8.310 nan 0.000 0.555 174 L N 1.725 122.897 121.223 -0.086 0.000 2.371 174 L HA 0.161 4.500 4.340 -0.001 0.000 0.234 174 L C 0.512 177.410 176.870 0.047 0.000 1.230 174 L CA 0.939 55.758 54.840 -0.035 0.000 0.825 174 L CB -0.388 41.592 42.059 -0.132 0.000 1.157 174 L HN 0.934 nan 8.230 nan 0.000 0.565 175 D N -3.651 116.788 120.400 0.065 0.000 2.596 175 D HA 0.475 5.114 4.640 -0.001 0.000 0.262 175 D C 0.565 176.903 176.300 0.064 0.000 1.210 175 D CA -0.002 54.035 54.000 0.062 0.000 0.873 175 D CB 0.444 41.294 40.800 0.083 0.000 1.408 175 D HN 0.418 nan 8.370 nan 0.000 0.441 176 E N -0.131 120.104 120.200 0.059 0.000 2.196 176 E HA -0.396 3.953 4.350 -0.001 0.000 0.222 176 E C 1.645 178.315 176.600 0.118 0.000 1.072 176 E CA 2.588 59.027 56.400 0.065 0.000 0.902 176 E CB -1.636 28.096 29.700 0.053 0.000 0.780 176 E HN 0.736 nan 8.360 nan 0.000 0.467 177 H N -0.205 118.873 119.070 0.013 0.000 2.307 177 H HA -0.025 4.529 4.556 -0.002 0.000 0.303 177 H C 2.526 177.864 175.328 0.017 0.000 1.073 177 H CA 1.160 57.216 56.048 0.014 0.000 1.338 177 H CB 0.218 29.993 29.762 0.020 0.000 1.389 177 H HN 0.600 nan 8.280 nan 0.000 0.503 178 E N 0.588 120.824 120.200 0.060 0.000 2.070 178 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 178 E C 2.462 179.034 176.600 -0.047 0.000 1.004 178 E CA 1.219 57.620 56.400 0.003 0.000 0.805 178 E CB -0.023 29.739 29.700 0.102 0.000 0.744 178 E HN 0.455 nan 8.360 nan 0.000 0.451 179 L N 0.613 121.818 121.223 -0.029 0.000 2.042 179 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 179 L C 2.571 179.404 176.870 -0.061 0.000 1.076 179 L CA 1.299 56.105 54.840 -0.056 0.000 0.749 179 L CB -0.767 41.270 42.059 -0.036 0.000 0.893 179 L HN 0.189 nan 8.230 nan 0.000 0.432 180 T N 0.382 114.912 114.554 -0.040 0.000 2.746 180 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 180 T C 1.975 176.618 174.700 -0.095 0.000 1.039 180 T CA 1.207 63.283 62.100 -0.041 0.000 1.142 180 T CB -0.209 68.676 68.868 0.029 0.000 0.866 180 T HN 0.212 nan 8.240 nan 0.000 0.444 181 L N 0.246 121.370 121.223 -0.164 0.000 2.109 181 L HA -0.054 4.285 4.340 -0.001 0.000 0.207 181 L C 2.876 179.674 176.870 -0.120 0.000 1.086 181 L CA 0.684 55.425 54.840 -0.166 0.000 0.760 181 L CB -0.770 41.156 42.059 -0.221 0.000 0.910 181 L HN 0.382 nan 8.230 nan 0.000 0.437 182 C N 0.211 119.434 119.300 -0.128 0.000 2.432 182 C HA -0.137 4.322 4.460 -0.001 0.000 0.277 182 C C 2.981 177.880 174.990 -0.152 0.000 1.249 182 C CA 0.790 59.706 59.018 -0.169 0.000 1.725 182 C CB -0.853 26.763 27.740 -0.208 0.000 2.028 182 C HN 0.456 nan 8.230 nan 0.000 0.477 183 R N 1.023 121.454 120.500 -0.115 0.000 2.092 183 R HA -0.031 4.308 4.340 -0.001 0.000 0.231 183 R C 2.410 178.671 176.300 -0.064 0.000 1.119 183 R CA 1.367 57.416 56.100 -0.085 0.000 0.970 183 R CB -0.529 29.734 30.300 -0.062 0.000 0.864 183 R HN 0.526 nan 8.270 nan 0.000 0.440 184 A N 1.718 124.501 122.820 -0.062 0.000 1.873 184 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 184 A C 2.102 179.660 177.584 -0.043 0.000 1.193 184 A CA 1.446 53.455 52.037 -0.046 0.000 0.629 184 A CB -0.645 18.323 19.000 -0.052 0.000 0.826 184 A HN 0.237 nan 8.150 nan 0.000 0.447 185 L N 0.038 121.228 121.223 -0.055 0.000 1.994 185 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 185 L C 2.508 179.353 176.870 -0.042 0.000 1.071 185 L CA 2.576 57.392 54.840 -0.041 0.000 0.745 185 L CB -1.366 40.669 42.059 -0.039 0.000 0.892 185 L HN 0.338 nan 8.230 nan 0.000 0.431 186 G N -0.736 108.025 108.800 -0.067 0.000 2.513 186 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.219 186 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.219 186 G C 1.759 176.639 174.900 -0.034 0.000 1.160 186 G CA 1.127 46.192 45.100 -0.058 0.000 0.767 186 G HN 0.469 nan 8.290 nan 0.000 0.571 187 K N 0.240 120.625 120.400 -0.025 0.000 2.057 187 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 187 K C 2.571 179.168 176.600 -0.005 0.000 1.050 187 K CA 1.125 57.410 56.287 -0.003 0.000 0.935 187 K CB -0.193 32.306 32.500 -0.001 0.000 0.715 187 K HN 0.272 nan 8.250 nan 0.000 0.439 188 R N 0.609 121.100 120.500 -0.015 0.000 2.073 188 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 188 R C 2.427 178.708 176.300 -0.031 0.000 1.134 188 R CA 1.354 57.445 56.100 -0.015 0.000 0.952 188 R CB -0.360 29.932 30.300 -0.014 0.000 0.850 188 R HN 0.209 nan 8.270 nan 0.000 0.433 189 L N 0.807 122.005 121.223 -0.043 0.000 2.012 189 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 189 L C 2.246 179.026 176.870 -0.149 0.000 1.073 189 L CA 2.325 57.121 54.840 -0.073 0.000 0.748 189 L CB -0.874 41.151 42.059 -0.055 0.000 0.891 189 L HN 0.263 nan 8.230 nan 0.000 0.431 190 A N -0.921 121.809 122.820 -0.149 0.000 1.877 190 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 190 A C 2.205 179.699 177.584 -0.150 0.000 1.186 190 A CA 1.812 53.691 52.037 -0.263 0.000 0.620 190 A CB -0.727 18.260 19.000 -0.020 0.000 0.822 190 A HN 0.609 nan 8.150 nan 0.000 0.443 191 E N -0.832 119.365 120.200 -0.005 0.000 2.077 191 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 191 E C 2.130 178.740 176.600 0.016 0.000 0.989 191 E CA 1.714 58.145 56.400 0.051 0.000 0.800 191 E CB -0.248 29.477 29.700 0.042 0.000 0.746 191 E HN 0.655 nan 8.360 nan 0.000 0.452 192 T N 0.762 115.296 114.554 -0.033 0.000 2.708 192 T HA -0.179 4.170 4.350 -0.001 0.000 0.266 192 T C 2.020 176.686 174.700 -0.057 0.000 1.037 192 T CA 1.236 63.315 62.100 -0.035 0.000 1.146 192 T CB -0.320 68.523 68.868 -0.041 0.000 0.865 192 T HN 0.255 nan 8.240 nan 0.000 0.435 193 A N 1.590 124.316 122.820 -0.158 0.000 1.940 193 A HA 0.065 4.384 4.320 -0.001 0.000 0.219 193 A C 2.614 180.177 177.584 -0.034 0.000 1.176 193 A CA 1.975 53.884 52.037 -0.212 0.000 0.631 193 A CB -1.504 17.171 19.000 -0.542 0.000 0.814 193 A HN 0.517 nan 8.150 nan 0.000 0.446 194 G N -0.138 108.720 108.800 0.097 0.000 2.514 194 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 194 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 194 G C 1.634 176.626 174.900 0.153 0.000 1.198 194 G CA 1.109 46.413 45.100 0.339 0.000 0.780 194 G HN 0.556 nan 8.290 nan 0.000 0.565 195 K N -0.113 120.340 120.400 0.087 0.000 2.152 195 K HA 0.030 4.349 4.320 -0.001 0.000 0.206 195 K C 1.325 177.950 176.600 0.041 0.000 1.048 195 K CA 0.175 56.494 56.287 0.053 0.000 0.933 195 K CB -0.268 32.253 32.500 0.034 0.000 0.721 195 K HN 0.274 nan 8.250 nan 0.000 0.447 196 L N 0.000 121.243 121.223 0.034 0.000 2.949 196 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 196 L CA 0.000 54.853 54.840 0.022 0.000 0.813 196 L CB 0.000 42.061 42.059 0.004 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502