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 2a6a_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVLALDTSQR IRIGLRKGED LFEISYTGEK KHAEILPVVV KKLLDELDLK DATA SEQUENCE VKDLDVVGVG IGPGGLTGLR VGIATVVGLV SPYDIPVAPL NSFEXTAKSC DATA SEQUENCE PADGVVLVAR RARKGYHYCA VYLKDKGLNP LKEPSVVSDE ELEEITKEFS DATA SEQUENCE PKIVLKDDLL ISPAVLVEES ERLFREKKTI HYYEIEPLYL QK 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 0.000 175.429 175.510 -0.134 0.000 1.280 2 N CA 0.000 52.985 53.050 -0.108 0.000 0.885 2 N CB 0.000 38.425 38.487 -0.104 0.000 1.341 3 V N 1.505 121.362 119.914 -0.095 0.000 2.841 3 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 3 V C -0.788 175.275 176.094 -0.052 0.000 1.090 3 V CA -0.815 61.431 62.300 -0.091 0.000 0.930 3 V CB 2.405 34.179 31.823 -0.082 0.000 1.014 3 V HN 0.556 nan 8.190 nan 0.000 0.425 4 L N 3.543 124.737 121.223 -0.048 0.000 2.385 4 L HA 1.020 5.360 4.340 -0.000 0.000 0.273 4 L C -0.363 176.495 176.870 -0.021 0.000 0.990 4 L CA -0.203 54.623 54.840 -0.024 0.000 0.821 4 L CB 1.683 43.728 42.059 -0.023 0.000 1.279 4 L HN 0.892 nan 8.230 nan 0.000 0.412 5 A N 4.759 127.573 122.820 -0.009 0.000 2.449 5 A HA 0.841 5.161 4.320 -0.000 0.000 0.302 5 A C -1.972 175.611 177.584 -0.002 0.000 1.048 5 A CA -0.502 51.530 52.037 -0.008 0.000 0.708 5 A CB 1.626 20.622 19.000 -0.008 0.000 1.274 5 A HN 1.005 nan 8.150 nan 0.000 0.410 6 L N 1.713 122.933 121.223 -0.005 0.000 2.470 6 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 6 L C -1.527 175.339 176.870 -0.006 0.000 0.964 6 L CA -0.143 54.696 54.840 -0.002 0.000 0.839 6 L CB 1.968 44.024 42.059 -0.006 0.000 1.276 6 L HN 0.729 nan 8.230 nan 0.000 0.403 7 D N 2.527 122.928 120.400 0.002 0.000 2.375 7 D HA 0.425 5.065 4.640 -0.000 0.000 0.247 7 D C -0.429 175.875 176.300 0.007 0.000 1.061 7 D CA -0.051 53.949 54.000 -0.000 0.000 0.834 7 D CB 2.253 43.058 40.800 0.008 0.000 1.247 7 D HN 0.729 nan 8.370 nan 0.000 0.489 8 T N -0.614 113.939 114.554 -0.001 0.000 3.339 8 T HA 0.077 4.427 4.350 -0.000 0.000 0.292 8 T C 1.391 176.098 174.700 0.012 0.000 1.012 8 T CA -0.158 61.949 62.100 0.010 0.000 0.937 8 T CB -0.097 68.773 68.868 0.004 0.000 1.164 8 T HN 0.232 nan 8.240 nan 0.000 0.509 9 S N 0.501 116.209 115.700 0.012 0.000 2.406 9 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 9 S C 1.614 176.237 174.600 0.038 0.000 1.020 9 S CA 0.706 58.916 58.200 0.016 0.000 0.965 9 S CB -0.043 63.170 63.200 0.023 0.000 0.798 9 S HN 0.619 nan 8.310 nan 0.000 0.488 10 Q N 0.056 119.882 119.800 0.042 0.000 1.898 10 Q HA 0.340 4.680 4.340 -0.000 0.000 0.153 10 Q C 0.090 176.108 176.000 0.031 0.000 0.491 10 Q CA -0.583 55.247 55.803 0.044 0.000 0.755 10 Q CB 0.528 29.297 28.738 0.052 0.000 0.957 10 Q HN 0.316 nan 8.270 nan 0.000 0.334 11 R N 0.469 120.982 120.500 0.021 0.000 2.652 11 R HA 0.405 4.745 4.340 -0.000 0.000 0.272 11 R C -0.176 176.149 176.300 0.042 0.000 1.162 11 R CA -0.281 55.828 56.100 0.014 0.000 1.199 11 R CB 0.378 30.675 30.300 -0.005 0.000 1.166 11 R HN 0.295 nan 8.270 nan 0.000 0.597 12 I N 2.174 122.787 120.570 0.072 0.000 2.325 12 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 12 I C 0.027 176.186 176.117 0.070 0.000 1.019 12 I CA -0.284 61.068 61.300 0.086 0.000 1.302 12 I CB 0.616 38.700 38.000 0.141 0.000 1.401 12 I HN 0.214 nan 8.210 nan 0.000 0.485 13 R N 7.817 128.345 120.500 0.047 0.000 2.513 13 R HA 0.679 5.019 4.340 -0.000 0.000 0.301 13 R C -1.057 175.262 176.300 0.032 0.000 0.968 13 R CA -0.731 55.393 56.100 0.039 0.000 0.872 13 R CB 2.215 32.532 30.300 0.028 0.000 1.177 13 R HN 0.556 nan 8.270 nan 0.000 0.444 14 I N 0.579 121.170 120.570 0.036 0.000 2.582 14 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 14 I C 0.216 176.355 176.117 0.037 0.000 1.066 14 I CA -0.900 60.417 61.300 0.029 0.000 1.053 14 I CB 2.659 40.675 38.000 0.025 0.000 1.241 14 I HN 0.615 nan 8.210 nan 0.000 0.421 15 G N 5.434 114.253 108.800 0.031 0.000 2.643 15 G HA2 0.690 4.650 3.960 -0.000 0.000 0.305 15 G HA3 0.690 4.650 3.960 -0.000 0.000 0.305 15 G C -2.006 172.918 174.900 0.041 0.000 1.387 15 G CA -0.414 44.710 45.100 0.039 0.000 0.982 15 G HN 0.364 nan 8.290 nan 0.000 0.501 16 L N 1.938 123.205 121.223 0.073 0.000 2.404 16 L HA 0.744 5.084 4.340 -0.000 0.000 0.272 16 L C -0.295 176.614 176.870 0.065 0.000 0.980 16 L CA -0.886 54.000 54.840 0.077 0.000 0.836 16 L CB 1.670 43.807 42.059 0.130 0.000 1.238 16 L HN 0.611 nan 8.230 nan 0.000 0.408 17 R N 3.756 124.265 120.500 0.014 0.000 2.670 17 R HA 0.713 5.053 4.340 -0.000 0.000 0.289 17 R C -1.318 174.969 176.300 -0.022 0.000 0.965 17 R CA -0.854 55.236 56.100 -0.017 0.000 0.899 17 R CB 1.516 31.794 30.300 -0.036 0.000 1.173 17 R HN 0.570 nan 8.270 nan 0.000 0.456 18 K N 3.301 123.683 120.400 -0.029 0.000 2.664 18 K HA 0.391 4.710 4.320 -0.000 0.000 0.234 18 K C -0.025 176.550 176.600 -0.042 0.000 0.980 18 K CA 0.414 56.682 56.287 -0.032 0.000 0.996 18 K CB 1.070 33.563 32.500 -0.012 0.000 1.190 18 K HN 0.820 nan 8.250 nan 0.000 0.479 19 G N 1.766 110.539 108.800 -0.044 0.000 2.536 19 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.280 19 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.280 19 G C 0.352 175.223 174.900 -0.048 0.000 1.152 19 G CA 0.239 45.314 45.100 -0.041 0.000 0.970 19 G HN 0.433 nan 8.290 nan 0.000 0.549 20 E N 1.564 121.733 120.200 -0.051 0.000 2.489 20 E HA 0.256 4.606 4.350 -0.000 0.000 0.193 20 E C -0.179 176.368 176.600 -0.087 0.000 1.057 20 E CA 0.838 57.202 56.400 -0.059 0.000 0.866 20 E CB 0.233 29.902 29.700 -0.050 0.000 0.916 20 E HN 0.489 nan 8.360 nan 0.000 0.500 21 D N 0.584 120.922 120.400 -0.104 0.000 2.349 21 D HA 0.408 5.048 4.640 -0.000 0.000 0.232 21 D C -0.816 175.362 176.300 -0.204 0.000 1.071 21 D CA -0.462 53.434 54.000 -0.174 0.000 0.832 21 D CB 1.501 42.204 40.800 -0.162 0.000 1.086 21 D HN 0.091 nan 8.370 nan 0.000 0.504 22 L N 3.249 124.308 121.223 -0.273 0.000 2.376 22 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 22 L C -1.770 174.907 176.870 -0.323 0.000 0.987 22 L CA -0.546 54.172 54.840 -0.205 0.000 0.828 22 L CB 0.943 42.934 42.059 -0.114 0.000 1.249 22 L HN 0.068 nan 8.230 nan 0.000 0.409 23 F N 2.608 122.548 119.950 -0.017 0.000 2.422 23 F HA 0.616 5.143 4.527 -0.000 0.000 0.333 23 F C 0.245 176.039 175.800 -0.011 0.000 1.095 23 F CA -0.355 57.638 58.000 -0.013 0.000 1.038 23 F CB 1.698 40.690 39.000 -0.013 0.000 1.156 23 F HN 0.453 nan 8.300 nan 0.000 0.483 24 E N 3.277 123.592 120.200 0.192 0.000 2.248 24 E HA 0.713 5.063 4.350 -0.000 0.000 0.267 24 E C -1.323 175.337 176.600 0.101 0.000 0.877 24 E CA -0.694 55.771 56.400 0.108 0.000 0.759 24 E CB 2.827 32.565 29.700 0.062 0.000 1.182 24 E HN 0.398 nan 8.360 nan 0.000 0.418 25 I N 0.814 121.428 120.570 0.073 0.000 2.656 25 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 25 I C -0.605 175.551 176.117 0.065 0.000 1.144 25 I CA -0.622 60.716 61.300 0.063 0.000 1.038 25 I CB 2.276 40.302 38.000 0.043 0.000 1.244 25 I HN 0.296 nan 8.210 nan 0.000 0.420 26 S N 3.304 119.050 115.700 0.077 0.000 2.568 26 S HA 0.706 5.176 4.470 -0.000 0.000 0.293 26 S C -1.686 173.010 174.600 0.160 0.000 1.089 26 S CA -0.647 57.606 58.200 0.089 0.000 0.945 26 S CB 2.228 65.458 63.200 0.050 0.000 1.077 26 S HN 0.532 nan 8.310 nan 0.000 0.485 27 Y N 0.930 121.237 120.300 0.012 0.000 2.470 27 Y HA 0.614 5.164 4.550 -0.000 0.000 0.341 27 Y C -0.695 175.217 175.900 0.020 0.000 1.021 27 Y CA -0.348 57.761 58.100 0.015 0.000 1.025 27 Y CB 1.971 40.441 38.460 0.018 0.000 1.266 27 Y HN 0.632 nan 8.280 nan 0.000 0.448 28 T N 3.862 117.878 114.554 -0.896 0.000 2.916 28 T HA 0.816 5.166 4.350 -0.000 0.000 0.298 28 T C -0.394 173.731 174.700 -0.957 0.000 1.031 28 T CA 0.402 62.067 62.100 -0.725 0.000 0.993 28 T CB 0.988 69.674 68.868 -0.303 0.000 1.045 28 T HN 1.659 nan 8.240 nan 0.000 0.454 29 G N 3.055 111.537 108.800 -0.530 0.000 2.291 29 G HA2 0.171 4.131 3.960 -0.000 0.000 0.249 29 G HA3 0.171 4.131 3.960 -0.000 0.000 0.249 29 G C -0.958 173.973 174.900 0.050 0.000 1.340 29 G CA -0.144 44.833 45.100 -0.206 0.000 1.017 29 G HN 1.019 nan 8.290 nan 0.000 0.470 30 E N 1.007 121.321 120.200 0.189 0.000 2.360 30 E HA 0.321 4.671 4.350 -0.000 0.000 0.269 30 E C 0.777 177.536 176.600 0.265 0.000 1.022 30 E CA 0.060 56.573 56.400 0.188 0.000 0.887 30 E CB 1.462 31.245 29.700 0.137 0.000 0.990 30 E HN 0.578 nan 8.360 nan 0.000 0.426 31 K N 2.490 122.984 120.400 0.156 0.000 2.103 31 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 31 K C 2.447 179.062 176.600 0.026 0.000 1.048 31 K CA 2.178 58.537 56.287 0.120 0.000 0.930 31 K CB -0.539 31.997 32.500 0.061 0.000 0.716 31 K HN 0.667 nan 8.250 nan 0.000 0.444 32 K N 1.436 121.800 120.400 -0.060 0.000 2.107 32 K HA -0.239 4.081 4.320 -0.000 0.000 0.211 32 K C 1.768 178.233 176.600 -0.225 0.000 1.049 32 K CA 2.159 58.329 56.287 -0.194 0.000 0.927 32 K CB -1.227 31.065 32.500 -0.347 0.000 0.714 32 K HN 0.394 nan 8.250 nan 0.000 0.452 33 H N -1.153 117.882 119.070 -0.059 0.000 2.551 33 H HA 0.361 4.917 4.556 -0.000 0.000 0.266 33 H C 2.446 177.512 175.328 -0.435 0.000 0.964 33 H CA 0.666 56.597 56.048 -0.194 0.000 1.180 33 H CB -0.036 29.645 29.762 -0.135 0.000 1.408 33 H HN 0.579 nan 8.280 nan 0.000 0.563 34 A N 1.119 123.742 122.820 -0.327 0.000 2.067 34 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 34 A C 2.146 179.624 177.584 -0.175 0.000 1.158 34 A CA 0.917 52.746 52.037 -0.347 0.000 0.661 34 A CB -0.268 18.665 19.000 -0.112 0.000 0.801 34 A HN 0.395 nan 8.150 nan 0.000 0.452 35 E N -0.870 119.259 120.200 -0.119 0.000 2.187 35 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 35 E C 1.528 178.081 176.600 -0.077 0.000 1.004 35 E CA 1.285 57.637 56.400 -0.079 0.000 0.813 35 E CB -0.272 29.389 29.700 -0.065 0.000 0.736 35 E HN 0.619 nan 8.360 nan 0.000 0.468 36 I N 0.610 121.123 120.570 -0.096 0.000 3.001 36 I HA -0.140 4.030 4.170 -0.000 0.000 0.268 36 I C 1.623 177.688 176.117 -0.087 0.000 1.267 36 I CA 0.753 62.004 61.300 -0.082 0.000 1.472 36 I CB 0.070 38.021 38.000 -0.082 0.000 1.089 36 I HN 0.070 nan 8.210 nan 0.000 0.468 37 L N 0.757 121.920 121.223 -0.099 0.000 2.027 37 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 37 L C -0.169 176.664 176.870 -0.061 0.000 1.074 37 L CA 1.203 55.995 54.840 -0.079 0.000 0.745 37 L CB -2.107 39.911 42.059 -0.069 0.000 0.898 37 L HN 0.167 nan 8.230 nan 0.000 0.433 38 P HA -0.184 nan 4.420 nan 0.000 0.215 38 P C 1.965 179.236 177.300 -0.050 0.000 1.163 38 P CA 1.396 64.469 63.100 -0.044 0.000 0.894 38 P CB -0.034 31.645 31.700 -0.036 0.000 0.791 39 V N -0.364 119.519 119.914 -0.051 0.000 2.250 39 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 39 V C 2.509 178.562 176.094 -0.069 0.000 1.060 39 V CA 2.180 64.447 62.300 -0.054 0.000 1.030 39 V CB -1.440 30.353 31.823 -0.050 0.000 0.643 39 V HN -0.036 nan 8.190 nan 0.000 0.445 40 V N -0.453 119.414 119.914 -0.078 0.000 2.287 40 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 40 V C 2.394 178.414 176.094 -0.124 0.000 1.053 40 V CA 2.060 64.300 62.300 -0.101 0.000 1.027 40 V CB -0.527 31.239 31.823 -0.095 0.000 0.646 40 V HN 0.419 nan 8.190 nan 0.000 0.447 41 V N -0.012 119.842 119.914 -0.099 0.000 2.343 41 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 41 V C 2.484 178.521 176.094 -0.095 0.000 1.051 41 V CA 2.280 64.522 62.300 -0.098 0.000 1.036 41 V CB -0.723 31.063 31.823 -0.060 0.000 0.654 41 V HN 0.529 nan 8.190 nan 0.000 0.451 42 K N 0.957 121.313 120.400 -0.074 0.000 2.032 42 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 42 K C 2.075 178.628 176.600 -0.078 0.000 1.048 42 K CA 1.765 58.014 56.287 -0.063 0.000 0.927 42 K CB -0.418 32.053 32.500 -0.049 0.000 0.712 42 K HN 0.364 nan 8.250 nan 0.000 0.441 43 K N -0.083 120.259 120.400 -0.097 0.000 2.103 43 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 43 K C 1.993 178.499 176.600 -0.156 0.000 1.048 43 K CA 1.540 57.761 56.287 -0.110 0.000 0.930 43 K CB -0.136 32.295 32.500 -0.114 0.000 0.716 43 K HN 0.174 nan 8.250 nan 0.000 0.444 44 L N 0.446 121.532 121.223 -0.228 0.000 2.179 44 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 44 L C 2.202 178.993 176.870 -0.132 0.000 1.096 44 L CA 0.613 55.238 54.840 -0.359 0.000 0.779 44 L CB -0.265 41.435 42.059 -0.598 0.000 0.922 44 L HN 0.173 nan 8.230 nan 0.000 0.443 45 L N -0.317 120.857 121.223 -0.081 0.000 2.027 45 L HA -0.218 4.122 4.340 -0.000 0.000 0.206 45 L C 2.241 179.099 176.870 -0.019 0.000 1.074 45 L CA 1.156 55.979 54.840 -0.028 0.000 0.745 45 L CB -0.485 41.552 42.059 -0.036 0.000 0.898 45 L HN 0.241 nan 8.230 nan 0.000 0.433 46 D N -0.258 120.120 120.400 -0.035 0.000 2.104 46 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 46 D C 2.022 178.317 176.300 -0.008 0.000 0.994 46 D CA 1.232 55.217 54.000 -0.025 0.000 0.830 46 D CB -0.125 40.655 40.800 -0.033 0.000 0.959 46 D HN 0.184 nan 8.370 nan 0.000 0.452 47 E N 0.378 120.573 120.200 -0.009 0.000 2.118 47 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 47 E C 1.842 178.486 176.600 0.072 0.000 0.992 47 E CA 0.843 57.263 56.400 0.033 0.000 0.804 47 E CB -0.302 29.425 29.700 0.045 0.000 0.741 47 E HN 0.308 nan 8.360 nan 0.000 0.458 48 L N -0.026 121.249 121.223 0.086 0.000 2.558 48 L HA 0.075 4.415 4.340 -0.000 0.000 0.225 48 L C 0.330 177.219 176.870 0.032 0.000 1.128 48 L CA 0.238 55.128 54.840 0.082 0.000 0.868 48 L CB -0.022 42.104 42.059 0.112 0.000 1.006 48 L HN 0.089 nan 8.230 nan 0.000 0.454 49 D N 1.367 121.777 120.400 0.016 0.000 2.705 49 D HA -0.182 4.458 4.640 -0.000 0.000 0.240 49 D C -0.776 175.517 176.300 -0.013 0.000 1.137 49 D CA 0.607 54.606 54.000 -0.002 0.000 0.677 49 D CB -0.417 40.382 40.800 -0.001 0.000 1.049 49 D HN -0.010 nan 8.370 nan 0.000 0.427 50 L N 1.171 122.384 121.223 -0.017 0.000 2.385 50 L HA 0.465 4.805 4.340 -0.000 0.000 0.273 50 L C -0.335 176.506 176.870 -0.049 0.000 0.990 50 L CA -0.428 54.392 54.840 -0.033 0.000 0.821 50 L CB 1.713 43.758 42.059 -0.022 0.000 1.279 50 L HN -0.071 nan 8.230 nan 0.000 0.412 51 K N 2.803 123.158 120.400 -0.075 0.000 2.156 51 K HA 0.451 4.771 4.320 -0.000 0.000 0.250 51 K C 0.737 177.247 176.600 -0.150 0.000 0.955 51 K CA -0.837 55.389 56.287 -0.100 0.000 0.855 51 K CB 2.174 34.609 32.500 -0.107 0.000 1.101 51 K HN 0.406 nan 8.250 nan 0.000 0.434 52 V N 2.467 122.282 119.914 -0.166 0.000 2.332 52 V HA -0.298 3.821 4.120 -0.000 0.000 0.248 52 V C 2.356 178.197 176.094 -0.422 0.000 1.055 52 V CA 1.805 63.983 62.300 -0.204 0.000 1.038 52 V CB -0.495 31.269 31.823 -0.099 0.000 0.651 52 V HN 0.833 nan 8.190 nan 0.000 0.450 53 K N 0.246 120.215 120.400 -0.718 0.000 2.163 53 K HA -0.298 4.022 4.320 -0.000 0.000 0.210 53 K C 1.390 177.757 176.600 -0.388 0.000 1.048 53 K CA 2.321 58.085 56.287 -0.872 0.000 0.928 53 K CB -0.340 31.790 32.500 -0.616 0.000 0.716 53 K HN 0.533 nan 8.250 nan 0.000 0.459 54 D N 0.708 120.961 120.400 -0.245 0.000 2.340 54 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 54 D C 0.404 176.625 176.300 -0.132 0.000 1.039 54 D CA 0.179 54.090 54.000 -0.148 0.000 0.866 54 D CB 0.051 40.786 40.800 -0.108 0.000 0.913 54 D HN 0.232 nan 8.370 nan 0.000 0.523 55 L N 1.575 122.710 121.223 -0.147 0.000 2.416 55 L HA 0.038 4.378 4.340 -0.000 0.000 0.272 55 L C 1.364 178.141 176.870 -0.154 0.000 1.161 55 L CA -0.103 54.656 54.840 -0.135 0.000 0.845 55 L CB 0.900 42.892 42.059 -0.112 0.000 1.119 55 L HN -0.219 nan 8.230 nan 0.000 0.464 56 D N 1.502 121.759 120.400 -0.237 0.000 2.271 56 D HA 0.050 4.690 4.640 -0.000 0.000 0.206 56 D C 0.169 176.180 176.300 -0.482 0.000 0.967 56 D CA 0.938 54.697 54.000 -0.401 0.000 0.867 56 D CB 1.014 41.429 40.800 -0.641 0.000 0.960 56 D HN 0.220 nan 8.370 nan 0.000 0.509 57 V N 0.436 120.149 119.914 -0.335 0.000 3.077 57 V HA 0.283 4.403 4.120 -0.000 0.000 0.299 57 V C -1.742 174.290 176.094 -0.102 0.000 1.276 57 V CA -0.715 61.467 62.300 -0.197 0.000 0.993 57 V CB 2.584 34.269 31.823 -0.231 0.000 1.076 57 V HN -0.246 nan 8.190 nan 0.000 0.434 58 V N 4.540 124.430 119.914 -0.041 0.000 2.495 58 V HA 0.824 4.944 4.120 -0.000 0.000 0.298 58 V C 0.637 176.723 176.094 -0.013 0.000 1.031 58 V CA 0.132 62.416 62.300 -0.026 0.000 0.871 58 V CB 1.730 33.547 31.823 -0.009 0.000 0.988 58 V HN 1.121 nan 8.190 nan 0.000 0.432 59 G N 2.433 111.224 108.800 -0.015 0.000 2.343 59 G HA2 0.599 4.559 3.960 -0.000 0.000 0.319 59 G HA3 0.599 4.559 3.960 -0.000 0.000 0.319 59 G C -1.273 173.619 174.900 -0.013 0.000 1.126 59 G CA -0.479 44.615 45.100 -0.010 0.000 0.889 59 G HN 0.678 nan 8.290 nan 0.000 0.457 60 V N 2.029 121.932 119.914 -0.018 0.000 2.760 60 V HA 0.830 4.949 4.120 -0.000 0.000 0.309 60 V C 0.540 176.610 176.094 -0.039 0.000 1.077 60 V CA -0.280 62.002 62.300 -0.031 0.000 0.910 60 V CB 1.876 33.673 31.823 -0.044 0.000 1.008 60 V HN 1.025 nan 8.190 nan 0.000 0.424 61 G N 5.047 113.822 108.800 -0.041 0.000 2.380 61 G HA2 0.449 4.409 3.960 -0.000 0.000 0.262 61 G HA3 0.449 4.409 3.960 -0.000 0.000 0.262 61 G C 0.468 175.317 174.900 -0.086 0.000 1.243 61 G CA -0.043 45.033 45.100 -0.041 0.000 0.865 61 G HN 1.233 nan 8.290 nan 0.000 0.513 62 I N 0.534 121.061 120.570 -0.071 0.000 3.976 62 I HA 0.527 4.697 4.170 -0.000 0.000 0.337 62 I C 0.857 176.976 176.117 0.002 0.000 1.359 62 I CA 0.045 61.280 61.300 -0.109 0.000 1.098 62 I CB -0.348 37.649 38.000 -0.004 0.000 1.027 62 I HN 0.831 nan 8.210 nan 0.000 0.394 63 G N 2.310 111.089 108.800 -0.035 0.000 2.466 63 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.316 63 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.316 63 G C -3.047 171.737 174.900 -0.194 0.000 1.270 63 G CA -0.617 44.428 45.100 -0.092 0.000 0.982 63 G HN 0.152 nan 8.290 nan 0.000 0.506 64 P HA 0.490 nan 4.420 nan 0.000 0.269 64 P C 0.618 177.633 177.300 -0.475 0.000 1.215 64 P CA 1.284 63.984 63.100 -0.667 0.000 0.780 64 P CB 1.287 32.159 31.700 -1.379 0.000 0.898 65 G N 0.252 108.838 108.800 -0.356 0.000 2.435 65 G HA2 0.492 4.452 3.960 -0.000 0.000 0.296 65 G HA3 0.492 4.452 3.960 -0.000 0.000 0.296 65 G C -0.793 174.106 174.900 -0.001 0.000 1.240 65 G CA -0.210 44.821 45.100 -0.116 0.000 0.872 65 G HN 0.562 nan 8.290 nan 0.000 0.480 66 G N -0.448 108.380 108.800 0.046 0.000 2.380 66 G HA2 0.541 4.501 3.960 -0.000 0.000 0.262 66 G HA3 0.541 4.501 3.960 -0.000 0.000 0.262 66 G C 1.261 176.199 174.900 0.063 0.000 1.243 66 G CA 0.528 45.670 45.100 0.069 0.000 0.865 66 G HN 1.497 nan 8.290 nan 0.000 0.513 67 L N 2.988 124.259 121.223 0.080 0.000 1.990 67 L HA -0.134 4.206 4.340 -0.000 0.000 0.213 67 L C 3.070 179.978 176.870 0.065 0.000 1.072 67 L CA 3.137 58.029 54.840 0.086 0.000 0.755 67 L CB -1.497 40.611 42.059 0.082 0.000 0.889 67 L HN 0.780 nan 8.230 nan 0.000 0.432 68 T N -0.601 113.984 114.554 0.052 0.000 2.674 68 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 68 T C 1.821 176.539 174.700 0.032 0.000 1.039 68 T CA 1.535 63.660 62.100 0.040 0.000 1.150 68 T CB -1.098 67.792 68.868 0.037 0.000 0.864 68 T HN 0.711 nan 8.240 nan 0.000 0.427 69 G N 1.043 109.863 108.800 0.033 0.000 2.442 69 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 69 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 69 G C 1.495 176.397 174.900 0.003 0.000 1.141 69 G CA 0.580 45.694 45.100 0.024 0.000 0.763 69 G HN 0.439 nan 8.290 nan 0.000 0.554 70 L N 0.247 121.469 121.223 -0.001 0.000 2.131 70 L HA 0.030 4.370 4.340 -0.000 0.000 0.206 70 L C 3.130 179.956 176.870 -0.074 0.000 1.087 70 L CA 1.249 56.059 54.840 -0.051 0.000 0.767 70 L CB -0.233 41.798 42.059 -0.046 0.000 0.917 70 L HN 0.308 nan 8.230 nan 0.000 0.441 71 R N -0.655 119.835 120.500 -0.017 0.000 2.115 71 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 71 R C 1.940 178.230 176.300 -0.017 0.000 1.100 71 R CA 0.963 57.054 56.100 -0.014 0.000 0.980 71 R CB -1.081 29.242 30.300 0.038 0.000 0.875 71 R HN 0.011 nan 8.270 nan 0.000 0.445 72 V N 1.543 121.453 119.914 -0.006 0.000 2.343 72 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 72 V C 2.515 178.599 176.094 -0.017 0.000 1.051 72 V CA 2.182 64.479 62.300 -0.004 0.000 1.036 72 V CB -0.891 30.936 31.823 0.006 0.000 0.654 72 V HN 0.691 nan 8.190 nan 0.000 0.451 73 G N -0.524 108.259 108.800 -0.028 0.000 2.408 73 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 73 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 73 G C 1.561 176.432 174.900 -0.048 0.000 1.150 73 G CA 0.781 45.861 45.100 -0.033 0.000 0.776 73 G HN 0.492 nan 8.290 nan 0.000 0.542 74 I N 1.105 121.628 120.570 -0.078 0.000 2.286 74 I HA -0.051 4.119 4.170 -0.000 0.000 0.245 74 I C 3.228 179.322 176.117 -0.039 0.000 1.104 74 I CA 0.817 62.063 61.300 -0.091 0.000 1.397 74 I CB -0.133 37.755 38.000 -0.186 0.000 1.072 74 I HN 0.220 nan 8.210 nan 0.000 0.417 75 A N 0.399 123.204 122.820 -0.025 0.000 1.930 75 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 75 A C 2.368 179.950 177.584 -0.004 0.000 1.175 75 A CA 2.263 54.300 52.037 -0.001 0.000 0.627 75 A CB -1.016 17.988 19.000 0.006 0.000 0.815 75 A HN 0.350 nan 8.150 nan 0.000 0.443 76 T N -0.315 114.233 114.554 -0.011 0.000 2.652 76 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 76 T C 1.885 176.577 174.700 -0.012 0.000 1.039 76 T CA 1.806 63.899 62.100 -0.012 0.000 1.153 76 T CB -0.416 68.445 68.868 -0.012 0.000 0.863 76 T HN 0.162 nan 8.240 nan 0.000 0.428 77 V N 0.975 120.882 119.914 -0.012 0.000 2.358 77 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 77 V C 2.651 178.746 176.094 0.001 0.000 1.047 77 V CA 1.085 63.382 62.300 -0.006 0.000 1.035 77 V CB -0.633 31.185 31.823 -0.008 0.000 0.658 77 V HN 0.293 nan 8.190 nan 0.000 0.452 78 V N 1.057 120.981 119.914 0.017 0.000 2.324 78 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 78 V C 2.540 178.608 176.094 -0.044 0.000 1.060 78 V CA 2.393 64.724 62.300 0.051 0.000 1.042 78 V CB -1.238 30.646 31.823 0.101 0.000 0.650 78 V HN 0.631 nan 8.190 nan 0.000 0.450 79 G N -1.008 107.767 108.800 -0.042 0.000 2.430 79 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 79 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 79 G C 1.510 176.354 174.900 -0.093 0.000 1.146 79 G CA 0.714 45.769 45.100 -0.076 0.000 0.793 79 G HN 0.442 nan 8.290 nan 0.000 0.537 80 L N 0.582 121.775 121.223 -0.050 0.000 2.156 80 L HA 0.149 4.489 4.340 -0.000 0.000 0.208 80 L C 2.613 179.493 176.870 0.017 0.000 1.095 80 L CA 1.231 56.066 54.840 -0.009 0.000 0.770 80 L CB -0.087 41.975 42.059 0.006 0.000 0.914 80 L HN 0.060 nan 8.230 nan 0.000 0.439 81 V N -0.925 118.963 119.914 -0.044 0.000 3.052 81 V HA -0.100 4.020 4.120 -0.000 0.000 0.254 81 V C 2.560 178.515 176.094 -0.231 0.000 1.100 81 V CA 1.056 63.345 62.300 -0.018 0.000 1.112 81 V CB -0.007 31.820 31.823 0.006 0.000 0.738 81 V HN 0.695 nan 8.190 nan 0.000 0.469 82 S N 1.632 117.015 115.700 -0.528 0.000 2.365 82 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 82 S C -0.028 174.210 174.600 -0.602 0.000 1.039 82 S CA 1.815 59.395 58.200 -1.033 0.000 1.033 82 S CB -2.037 60.677 63.200 -0.810 0.000 0.887 82 S HN 0.525 nan 8.310 nan 0.000 0.447 83 P HA 0.011 nan 4.420 nan 0.000 0.223 83 P C 0.281 177.191 177.300 -0.650 0.000 1.151 83 P CA 0.987 63.682 63.100 -0.674 0.000 0.787 83 P CB -0.235 30.854 31.700 -1.019 0.000 0.788 84 Y N -2.500 117.783 120.300 -0.029 0.000 2.557 84 Y HA 0.281 4.831 4.550 -0.000 0.000 0.247 84 Y C 0.536 176.489 175.900 0.088 0.000 1.164 84 Y CA -0.814 57.302 58.100 0.027 0.000 1.218 84 Y CB -0.561 37.904 38.460 0.008 0.000 1.210 84 Y HN -0.166 nan 8.280 nan 0.000 0.529 85 D N 1.219 121.756 120.400 0.228 0.000 2.708 85 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 85 D C -0.435 176.030 176.300 0.275 0.000 1.146 85 D CA 0.370 54.587 54.000 0.362 0.000 0.662 85 D CB -0.764 40.269 40.800 0.389 0.000 1.059 85 D HN 0.156 nan 8.370 nan 0.000 0.428 86 I N 0.309 121.008 120.570 0.214 0.000 2.668 86 I HA 0.081 4.251 4.170 -0.000 0.000 0.285 86 I C -1.499 174.686 176.117 0.114 0.000 1.168 86 I CA -1.301 60.081 61.300 0.137 0.000 1.424 86 I CB -0.501 37.550 38.000 0.084 0.000 1.377 86 I HN -0.022 nan 8.210 nan 0.000 0.560 87 P HA 0.026 nan 4.420 nan 0.000 0.264 87 P C -0.353 176.973 177.300 0.043 0.000 1.183 87 P CA 0.120 63.249 63.100 0.049 0.000 0.763 87 P CB 0.454 32.247 31.700 0.155 0.000 0.807 88 V N 2.964 122.886 119.914 0.014 0.000 2.472 88 V HA 0.566 4.686 4.120 -0.000 0.000 0.290 88 V C 0.452 176.553 176.094 0.012 0.000 1.037 88 V CA -0.712 61.598 62.300 0.017 0.000 0.908 88 V CB 1.429 33.266 31.823 0.022 0.000 0.985 88 V HN 0.607 nan 8.190 nan 0.000 0.454 89 A N 7.243 130.073 122.820 0.017 0.000 2.253 89 A HA 0.789 5.108 4.320 -0.000 0.000 0.316 89 A C -2.664 174.923 177.584 0.005 0.000 1.327 89 A CA -1.678 50.369 52.037 0.018 0.000 0.917 89 A CB 0.490 19.507 19.000 0.029 0.000 1.162 89 A HN 0.610 nan 8.150 nan 0.000 0.535 90 P HA 0.430 nan 4.420 nan 0.000 0.281 90 P C -0.875 176.427 177.300 0.004 0.000 1.252 90 P CA 0.044 63.144 63.100 -0.001 0.000 0.778 90 P CB 0.819 32.525 31.700 0.010 0.000 0.895 91 L N 3.023 124.244 121.223 -0.003 0.000 2.362 91 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 91 L C 0.522 177.396 176.870 0.006 0.000 0.998 91 L CA -0.837 54.004 54.840 0.001 0.000 0.820 91 L CB 1.793 43.849 42.059 -0.005 0.000 1.270 91 L HN 0.332 nan 8.230 nan 0.000 0.415 92 N N 1.222 119.931 118.700 0.016 0.000 2.411 92 N HA 0.079 4.819 4.740 -0.000 0.000 0.259 92 N C 0.608 176.151 175.510 0.055 0.000 1.103 92 N CA 0.079 53.148 53.050 0.033 0.000 0.954 92 N CB 1.584 40.102 38.487 0.053 0.000 1.085 92 N HN 0.555 nan 8.380 nan 0.000 0.485 93 S N 3.352 119.091 115.700 0.065 0.000 2.419 93 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 93 S C 1.328 176.087 174.600 0.265 0.000 1.016 93 S CA 0.725 58.997 58.200 0.121 0.000 0.974 93 S CB -0.169 63.091 63.200 0.100 0.000 0.786 93 S HN 0.550 nan 8.310 nan 0.000 0.492 94 F N 1.808 121.759 119.950 0.001 0.000 2.206 94 F HA 0.161 4.688 4.527 -0.000 0.000 0.298 94 F C 1.516 177.273 175.800 -0.072 0.000 1.090 94 F CA -0.215 57.812 58.000 0.044 0.000 1.323 94 F CB -0.679 38.418 39.000 0.162 0.000 1.028 94 F HN 0.210 nan 8.300 nan 0.000 0.492 98 A N 2.040 124.780 122.820 -0.134 0.000 1.865 98 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 98 A C 1.920 179.438 177.584 -0.109 0.000 1.191 98 A CA 2.152 54.106 52.037 -0.139 0.000 0.623 98 A CB -0.613 18.223 19.000 -0.273 0.000 0.826 98 A HN 0.518 nan 8.150 nan 0.000 0.444 99 K N 0.321 120.647 120.400 -0.123 0.000 2.442 99 K HA 0.027 4.347 4.320 -0.000 0.000 0.198 99 K C 1.466 178.033 176.600 -0.056 0.000 1.042 99 K CA 0.945 57.182 56.287 -0.084 0.000 0.958 99 K CB -0.060 32.389 32.500 -0.085 0.000 0.766 99 K HN 0.343 nan 8.250 nan 0.000 0.474 100 S N 0.324 115.993 115.700 -0.052 0.000 2.650 100 S HA -0.004 4.466 4.470 -0.000 0.000 0.219 100 S C 0.190 174.772 174.600 -0.031 0.000 0.960 100 S CA -0.092 58.087 58.200 -0.036 0.000 0.925 100 S CB -0.148 63.034 63.200 -0.030 0.000 0.775 100 S HN 0.346 nan 8.310 nan 0.000 0.525 101 C N 3.720 122.999 119.300 -0.035 0.000 2.319 101 C HA 0.517 4.977 4.460 -0.000 0.000 0.323 101 C C -1.625 173.351 174.990 -0.024 0.000 1.277 101 C CA -2.208 56.793 59.018 -0.028 0.000 1.517 101 C CB 1.051 28.773 27.740 -0.030 0.000 2.206 101 C HN 0.244 nan 8.230 nan 0.000 0.486 102 P HA 0.085 nan 4.420 nan 0.000 0.231 102 P C 0.516 177.808 177.300 -0.013 0.000 1.168 102 P CA 0.747 63.838 63.100 -0.015 0.000 0.779 102 P CB 0.068 31.761 31.700 -0.013 0.000 0.844 103 A N 0.244 123.057 122.820 -0.011 0.000 2.313 103 A HA 0.372 4.692 4.320 -0.000 0.000 0.261 103 A C -0.087 177.492 177.584 -0.007 0.000 1.090 103 A CA 0.011 52.043 52.037 -0.008 0.000 0.807 103 A CB -0.038 18.959 19.000 -0.006 0.000 1.055 103 A HN -0.041 nan 8.150 nan 0.000 0.492 104 D N -1.708 118.691 120.400 -0.003 0.000 2.423 104 D HA 0.750 5.390 4.640 -0.000 0.000 0.235 104 D C 0.409 176.713 176.300 0.006 0.000 1.011 104 D CA 1.020 55.020 54.000 0.000 0.000 0.963 104 D CB 1.744 42.544 40.800 0.001 0.000 1.349 104 D HN 1.189 nan 8.370 nan 0.000 0.508 105 G N -1.166 107.641 108.800 0.011 0.000 2.331 105 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.479 105 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.479 105 G C -1.213 173.700 174.900 0.021 0.000 1.262 105 G CA -0.700 44.410 45.100 0.017 0.000 1.029 105 G HN 0.452 nan 8.290 nan 0.000 0.487 106 V N 0.607 120.535 119.914 0.023 0.000 2.439 106 V HA 0.447 4.567 4.120 -0.000 0.000 0.271 106 V C 0.686 176.790 176.094 0.015 0.000 1.040 106 V CA -0.182 62.129 62.300 0.018 0.000 1.002 106 V CB 0.697 32.540 31.823 0.033 0.000 1.000 106 V HN 0.821 nan 8.190 nan 0.000 0.477 107 V N 6.570 126.495 119.914 0.018 0.000 2.628 107 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 107 V C -0.322 175.778 176.094 0.011 0.000 1.045 107 V CA -0.707 61.610 62.300 0.028 0.000 0.905 107 V CB 1.987 33.849 31.823 0.064 0.000 0.997 107 V HN 0.719 nan 8.190 nan 0.000 0.436 108 L N 4.823 126.041 121.223 -0.007 0.000 2.343 108 L HA 0.700 5.040 4.340 -0.000 0.000 0.278 108 L C -0.981 175.857 176.870 -0.054 0.000 0.996 108 L CA -0.348 54.472 54.840 -0.033 0.000 0.831 108 L CB 1.692 43.738 42.059 -0.021 0.000 1.232 108 L HN 0.495 nan 8.230 nan 0.000 0.413 109 V N 4.671 124.530 119.914 -0.092 0.000 2.394 109 V HA 0.862 4.982 4.120 -0.000 0.000 0.282 109 V C 0.256 176.186 176.094 -0.274 0.000 1.031 109 V CA -0.190 61.940 62.300 -0.284 0.000 0.881 109 V CB 1.004 32.514 31.823 -0.522 0.000 0.982 109 V HN 0.869 nan 8.190 nan 0.000 0.451 110 A N 5.427 128.146 122.820 -0.169 0.000 2.469 110 A HA 0.999 5.319 4.320 -0.000 0.000 0.299 110 A C -0.630 177.073 177.584 0.198 0.000 1.098 110 A CA -0.852 51.236 52.037 0.084 0.000 0.737 110 A CB 2.290 21.337 19.000 0.079 0.000 1.312 110 A HN 0.666 nan 8.150 nan 0.000 0.414 111 R N 0.823 121.612 120.500 0.481 0.000 2.561 111 R HA 0.258 4.598 4.340 -0.000 0.000 0.266 111 R C -1.084 175.428 176.300 0.354 0.000 1.091 111 R CA -0.656 55.704 56.100 0.432 0.000 0.927 111 R CB 1.520 32.064 30.300 0.407 0.000 1.240 111 R HN 0.965 nan 8.270 nan 0.000 0.449 112 R N 1.448 121.991 120.500 0.072 0.000 2.523 112 R HA 0.062 4.402 4.340 -0.000 0.000 0.281 112 R C 0.080 176.364 176.300 -0.027 0.000 0.969 112 R CA 0.887 56.843 56.100 -0.239 0.000 1.093 112 R CB 0.408 30.626 30.300 -0.137 0.000 0.917 112 R HN 0.586 nan 8.270 nan 0.000 0.408 113 A N 3.367 126.101 122.820 -0.143 0.000 2.616 113 A HA 0.506 4.826 4.320 -0.000 0.000 0.253 113 A C -0.319 177.222 177.584 -0.072 0.000 1.239 113 A CA -0.874 51.100 52.037 -0.105 0.000 0.914 113 A CB 0.456 19.254 19.000 -0.336 0.000 1.454 113 A HN 0.850 nan 8.150 nan 0.000 0.460 114 R N -1.532 118.952 120.500 -0.026 0.000 2.971 114 R HA 0.398 4.738 4.340 -0.000 0.000 0.278 114 R C 1.179 177.524 176.300 0.076 0.000 1.022 114 R CA 0.696 56.812 56.100 0.027 0.000 1.187 114 R CB -0.524 29.795 30.300 0.031 0.000 1.126 114 R HN 1.382 nan 8.270 nan 0.000 0.510 115 K N 0.238 120.673 120.400 0.058 0.000 2.920 115 K HA -0.269 4.051 4.320 -0.000 0.000 0.240 115 K C 1.433 178.030 176.600 -0.004 0.000 0.695 115 K CA 2.471 58.787 56.287 0.048 0.000 1.077 115 K CB -2.433 30.122 32.500 0.092 0.000 0.714 115 K HN 1.094 nan 8.250 nan 0.000 0.771 116 G N -0.548 108.214 108.800 -0.063 0.000 4.222 116 G HA2 0.532 4.492 3.960 -0.000 0.000 0.301 116 G HA3 0.532 4.492 3.960 -0.000 0.000 0.301 116 G C -0.264 174.261 174.900 -0.625 0.000 1.171 116 G CA 0.230 45.128 45.100 -0.337 0.000 0.937 116 G HN 0.625 nan 8.290 nan 0.000 0.557 117 Y N -1.208 119.075 120.300 -0.029 0.000 2.615 117 Y HA 0.694 5.244 4.550 -0.000 0.000 0.341 117 Y C -0.257 175.576 175.900 -0.111 0.000 1.089 117 Y CA -1.086 57.001 58.100 -0.021 0.000 1.049 117 Y CB 2.042 40.448 38.460 -0.090 0.000 1.296 117 Y HN 0.196 nan 8.280 nan 0.000 0.470 118 H N -1.259 117.875 119.070 0.107 0.000 3.012 118 H HA 0.457 5.013 4.556 -0.000 0.000 0.367 118 H C -1.674 173.684 175.328 0.051 0.000 1.211 118 H CA -1.043 55.056 56.048 0.084 0.000 1.139 118 H CB 1.408 31.243 29.762 0.121 0.000 1.838 118 H HN 0.480 nan 8.280 nan 0.000 0.550 119 Y N -0.007 120.477 120.300 0.308 0.000 2.307 119 Y HA 0.451 5.001 4.550 -0.000 0.000 0.324 119 Y C 0.202 176.365 175.900 0.437 0.000 1.238 119 Y CA -0.055 58.214 58.100 0.281 0.000 1.280 119 Y CB 1.284 39.859 38.460 0.193 0.000 1.248 119 Y HN 0.507 nan 8.280 nan 0.000 0.508 120 C N 2.127 121.786 119.300 0.599 0.000 3.113 120 C HA 0.873 5.333 4.460 -0.000 0.000 0.376 120 C C -1.342 173.845 174.990 0.328 0.000 1.077 120 C CA -0.381 58.896 59.018 0.432 0.000 1.253 120 C CB -0.187 27.700 27.740 0.244 0.000 1.637 120 C HN 1.053 nan 8.230 nan 0.000 0.535 121 A N 3.716 126.665 122.820 0.215 0.000 2.594 121 A HA 0.883 5.203 4.320 -0.000 0.000 0.295 121 A C -1.040 176.371 177.584 -0.287 0.000 1.071 121 A CA 0.062 52.076 52.037 -0.039 0.000 0.685 121 A CB 1.479 20.536 19.000 0.095 0.000 1.285 121 A HN 2.303 nan 8.150 nan 0.000 0.405 122 V N -0.296 119.279 119.914 -0.565 0.000 2.709 122 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 122 V C -1.767 173.902 176.094 -0.707 0.000 1.062 122 V CA -0.733 61.232 62.300 -0.558 0.000 0.901 122 V CB 1.307 32.788 31.823 -0.570 0.000 1.003 122 V HN 0.871 nan 8.190 nan 0.000 0.425 123 Y N 3.594 123.803 120.300 -0.153 0.000 2.462 123 Y HA 0.766 5.316 4.550 -0.000 0.000 0.346 123 Y C 0.513 176.355 175.900 -0.095 0.000 0.976 123 Y CA -0.464 57.574 58.100 -0.104 0.000 1.044 123 Y CB 2.222 40.649 38.460 -0.055 0.000 1.230 123 Y HN 0.962 nan 8.280 nan 0.000 0.455 124 L N 2.607 123.873 121.223 0.071 0.000 2.260 124 L HA 0.534 4.873 4.340 -0.000 0.000 0.289 124 L C 0.176 177.082 176.870 0.060 0.000 1.057 124 L CA -0.715 54.152 54.840 0.045 0.000 0.811 124 L CB 0.606 42.681 42.059 0.026 0.000 1.184 124 L HN 0.819 nan 8.230 nan 0.000 0.429 125 K N 2.681 123.107 120.400 0.042 0.000 2.805 125 K HA 0.491 4.811 4.320 -0.000 0.000 0.227 125 K C 0.279 176.886 176.600 0.012 0.000 1.207 125 K CA 0.711 57.010 56.287 0.020 0.000 1.153 125 K CB 0.025 32.530 32.500 0.008 0.000 1.688 125 K HN 0.935 nan 8.250 nan 0.000 0.467 126 D N 0.983 121.392 120.400 0.015 0.000 2.938 126 D HA 0.253 4.893 4.640 -0.000 0.000 0.369 126 D C 0.483 176.789 176.300 0.010 0.000 1.301 126 D CA 0.192 54.199 54.000 0.011 0.000 0.805 126 D CB 0.715 41.523 40.800 0.014 0.000 1.161 126 D HN 0.413 nan 8.370 nan 0.000 0.474 127 K N -0.758 119.646 120.400 0.007 0.000 2.924 127 K HA 0.868 5.187 4.320 -0.000 0.000 0.232 127 K C 1.195 177.794 176.600 -0.001 0.000 1.932 127 K CA 0.986 57.276 56.287 0.004 0.000 1.209 127 K CB 0.394 32.899 32.500 0.007 0.000 2.242 127 K HN 1.983 nan 8.250 nan 0.000 0.463 128 G N -0.251 108.547 108.800 -0.004 0.000 2.697 128 G HA2 0.403 4.363 3.960 -0.000 0.000 0.684 128 G HA3 0.403 4.363 3.960 -0.000 0.000 0.684 128 G C -1.537 173.359 174.900 -0.006 0.000 1.274 128 G CA -0.191 44.908 45.100 -0.001 0.000 0.806 128 G HN 1.186 nan 8.290 nan 0.000 0.644 129 L N 1.947 123.164 121.223 -0.010 0.000 2.356 129 L HA 0.762 5.102 4.340 -0.000 0.000 0.277 129 L C -0.494 176.401 176.870 0.043 0.000 0.996 129 L CA -0.848 53.987 54.840 -0.008 0.000 0.822 129 L CB 1.654 43.658 42.059 -0.091 0.000 1.256 129 L HN 0.631 nan 8.230 nan 0.000 0.413 130 N N 6.127 124.885 118.700 0.098 0.000 2.480 130 N HA 0.414 5.153 4.740 -0.000 0.000 0.289 130 N C -2.856 172.746 175.510 0.153 0.000 1.073 130 N CA -1.126 51.985 53.050 0.101 0.000 0.885 130 N CB 2.567 41.088 38.487 0.056 0.000 1.421 130 N HN 0.381 nan 8.380 nan 0.000 0.503 131 P HA 0.189 nan 4.420 nan 0.000 0.276 131 P C 0.393 177.654 177.300 -0.064 0.000 1.243 131 P CA -0.279 62.867 63.100 0.076 0.000 0.768 131 P CB 1.383 33.141 31.700 0.095 0.000 0.856 132 L N 1.655 122.752 121.223 -0.211 0.000 2.470 132 L HA 0.268 4.608 4.340 -0.000 0.000 0.219 132 L C 1.272 177.988 176.870 -0.257 0.000 1.071 132 L CA 0.720 55.419 54.840 -0.236 0.000 0.850 132 L CB -0.023 41.797 42.059 -0.399 0.000 1.040 132 L HN 0.366 nan 8.230 nan 0.000 0.475 133 K N 1.299 121.486 120.400 -0.355 0.000 2.652 133 K HA 0.196 4.516 4.320 -0.000 0.000 0.249 133 K C -1.023 175.439 176.600 -0.229 0.000 0.986 133 K CA -0.251 55.904 56.287 -0.221 0.000 0.867 133 K CB 1.869 34.239 32.500 -0.216 0.000 1.201 133 K HN -0.151 nan 8.250 nan 0.000 0.450 134 E N 3.244 123.382 120.200 -0.105 0.000 2.398 134 E HA 0.192 4.542 4.350 -0.000 0.000 0.263 134 E C -2.294 174.304 176.600 -0.002 0.000 1.046 134 E CA -1.914 54.454 56.400 -0.053 0.000 0.908 134 E CB 0.307 30.009 29.700 0.003 0.000 0.963 134 E HN 0.339 nan 8.360 nan 0.000 0.431 135 P HA -0.042 nan 4.420 nan 0.000 0.262 135 P C -0.619 176.721 177.300 0.065 0.000 1.182 135 P CA 0.479 63.626 63.100 0.077 0.000 0.761 135 P CB 0.554 32.229 31.700 -0.041 0.000 0.795 136 S N 1.046 116.824 115.700 0.130 0.000 2.661 136 S HA 0.526 4.996 4.470 -0.000 0.000 0.268 136 S C -0.934 173.772 174.600 0.177 0.000 1.162 136 S CA -0.856 57.423 58.200 0.132 0.000 0.817 136 S CB 0.577 63.825 63.200 0.081 0.000 1.141 136 S HN 0.071 nan 8.310 nan 0.000 0.477 137 V N 1.581 121.546 119.914 0.086 0.000 2.481 137 V HA 0.787 4.907 4.120 -0.000 0.000 0.286 137 V C 0.016 176.143 176.094 0.055 0.000 1.042 137 V CA -0.162 62.128 62.300 -0.017 0.000 0.928 137 V CB 0.948 32.646 31.823 -0.209 0.000 0.986 137 V HN 1.197 nan 8.190 nan 0.000 0.462 138 V N 1.564 121.554 119.914 0.127 0.000 3.078 138 V HA 0.818 4.938 4.120 -0.000 0.000 0.311 138 V C -0.025 176.237 176.094 0.279 0.000 1.138 138 V CA -0.654 61.752 62.300 0.176 0.000 1.007 138 V CB 1.890 33.796 31.823 0.138 0.000 1.045 138 V HN 0.893 nan 8.190 nan 0.000 0.432 139 S N 0.648 116.481 115.700 0.222 0.000 2.608 139 S HA 0.210 4.679 4.470 -0.000 0.000 0.261 139 S C 0.528 175.127 174.600 -0.001 0.000 1.314 139 S CA 0.345 58.549 58.200 0.006 0.000 0.992 139 S CB 0.736 63.902 63.200 -0.057 0.000 0.935 139 S HN 0.828 nan 8.310 nan 0.000 0.564 140 D N 1.497 121.852 120.400 -0.076 0.000 2.117 140 D HA 0.007 4.647 4.640 -0.000 0.000 0.198 140 D C 2.473 178.750 176.300 -0.039 0.000 0.982 140 D CA 1.835 55.824 54.000 -0.018 0.000 0.828 140 D CB -1.024 39.766 40.800 -0.017 0.000 0.967 140 D HN 0.884 nan 8.370 nan 0.000 0.464 141 E N 1.328 121.497 120.200 -0.052 0.000 2.070 141 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 141 E C 1.897 178.488 176.600 -0.015 0.000 1.004 141 E CA 1.738 58.118 56.400 -0.033 0.000 0.805 141 E CB -0.976 28.703 29.700 -0.034 0.000 0.744 141 E HN 0.522 nan 8.360 nan 0.000 0.451 142 E N -0.698 119.502 120.200 0.001 0.000 2.106 142 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 142 E C 2.190 178.804 176.600 0.022 0.000 0.984 142 E CA 0.978 57.390 56.400 0.020 0.000 0.806 142 E CB -0.143 29.585 29.700 0.046 0.000 0.750 142 E HN 0.390 nan 8.360 nan 0.000 0.458 143 L N 1.628 122.859 121.223 0.014 0.000 2.013 143 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 143 L C 2.442 179.302 176.870 -0.015 0.000 1.073 143 L CA 2.917 57.752 54.840 -0.008 0.000 0.753 143 L CB -1.003 41.007 42.059 -0.083 0.000 0.890 143 L HN 0.282 nan 8.230 nan 0.000 0.432 144 E N -0.969 119.215 120.200 -0.026 0.000 2.047 144 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 144 E C 2.022 178.613 176.600 -0.014 0.000 0.987 144 E CA 1.429 57.815 56.400 -0.023 0.000 0.799 144 E CB -1.226 28.458 29.700 -0.027 0.000 0.752 144 E HN 0.603 nan 8.360 nan 0.000 0.449 145 E N -0.119 120.072 120.200 -0.015 0.000 2.086 145 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 145 E C 2.209 178.794 176.600 -0.025 0.000 1.012 145 E CA 1.260 57.646 56.400 -0.024 0.000 0.812 145 E CB -0.536 29.152 29.700 -0.020 0.000 0.743 145 E HN 0.724 nan 8.360 nan 0.000 0.453 146 I N 0.584 121.165 120.570 0.018 0.000 2.226 146 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 146 I C 2.669 178.860 176.117 0.123 0.000 1.100 146 I CA 1.658 63.009 61.300 0.085 0.000 1.374 146 I CB -0.601 37.495 38.000 0.159 0.000 1.057 146 I HN 0.295 nan 8.210 nan 0.000 0.413 147 T N 0.649 115.249 114.554 0.077 0.000 2.708 147 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 147 T C 2.277 177.000 174.700 0.039 0.000 1.037 147 T CA 2.006 64.150 62.100 0.073 0.000 1.146 147 T CB -0.488 68.396 68.868 0.026 0.000 0.865 147 T HN 0.480 nan 8.240 nan 0.000 0.435 148 K N 1.406 121.802 120.400 -0.005 0.000 2.442 148 K HA 0.013 4.333 4.320 -0.000 0.000 0.198 148 K C 1.823 178.375 176.600 -0.080 0.000 1.042 148 K CA 1.456 57.724 56.287 -0.032 0.000 0.958 148 K CB -0.595 31.883 32.500 -0.037 0.000 0.766 148 K HN 0.642 nan 8.250 nan 0.000 0.474 149 E N -1.920 118.193 120.200 -0.145 0.000 2.276 149 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 149 E C 0.269 176.593 176.600 -0.459 0.000 0.983 149 E CA 0.381 56.567 56.400 -0.357 0.000 0.861 149 E CB 0.229 29.594 29.700 -0.559 0.000 0.817 149 E HN 0.590 nan 8.360 nan 0.000 0.485 150 F N 0.449 120.392 119.950 -0.012 0.000 2.706 150 F HA 0.267 4.794 4.527 -0.000 0.000 0.313 150 F C 0.480 176.275 175.800 -0.008 0.000 1.096 150 F CA -0.256 57.738 58.000 -0.010 0.000 1.219 150 F CB 0.602 39.593 39.000 -0.015 0.000 1.051 150 F HN -0.267 nan 8.300 nan 0.000 0.568 151 S N 2.723 118.494 115.700 0.118 0.000 3.290 151 S HA -0.155 4.315 4.470 -0.000 0.000 0.255 151 S C -2.346 172.304 174.600 0.084 0.000 0.721 151 S CA -0.193 58.052 58.200 0.075 0.000 1.365 151 S CB -1.596 61.629 63.200 0.041 0.000 0.903 151 S HN 0.131 nan 8.310 nan 0.000 0.410 152 P HA 0.235 nan 4.420 nan 0.000 0.267 152 P C 0.852 178.173 177.300 0.036 0.000 1.205 152 P CA 0.015 63.151 63.100 0.060 0.000 0.765 152 P CB 0.682 32.408 31.700 0.045 0.000 0.828 153 K N 3.660 124.078 120.400 0.030 0.000 2.057 153 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 153 K C 1.120 177.727 176.600 0.012 0.000 1.050 153 K CA 1.183 57.482 56.287 0.019 0.000 0.935 153 K CB -0.637 31.873 32.500 0.018 0.000 0.715 153 K HN 0.586 nan 8.250 nan 0.000 0.439 154 I N 0.112 120.688 120.570 0.010 0.000 2.530 154 I HA 0.459 4.629 4.170 -0.000 0.000 0.297 154 I C -1.108 175.008 176.117 -0.001 0.000 1.011 154 I CA -1.417 59.884 61.300 0.003 0.000 1.107 154 I CB 2.688 40.688 38.000 -0.000 0.000 1.285 154 I HN -0.082 nan 8.210 nan 0.000 0.436 155 V N 6.699 126.607 119.914 -0.009 0.000 2.488 155 V HA 0.361 4.481 4.120 -0.000 0.000 0.293 155 V C -0.533 175.545 176.094 -0.026 0.000 1.027 155 V CA -0.405 61.885 62.300 -0.017 0.000 0.862 155 V CB 1.799 33.614 31.823 -0.012 0.000 1.008 155 V HN 0.446 nan 8.190 nan 0.000 0.428 156 L N 4.872 126.069 121.223 -0.043 0.000 2.313 156 L HA 0.583 4.922 4.340 -0.000 0.000 0.273 156 L C 0.022 176.857 176.870 -0.058 0.000 1.028 156 L CA -0.264 54.545 54.840 -0.052 0.000 0.871 156 L CB 0.940 42.956 42.059 -0.072 0.000 1.242 156 L HN 0.455 nan 8.230 nan 0.000 0.434 157 K N 1.876 122.263 120.400 -0.021 0.000 2.138 157 K HA 0.309 4.629 4.320 -0.000 0.000 0.263 157 K C -0.070 176.554 176.600 0.040 0.000 0.965 157 K CA -0.523 55.772 56.287 0.014 0.000 0.868 157 K CB 1.342 33.855 32.500 0.020 0.000 1.083 157 K HN 0.500 nan 8.250 nan 0.000 0.443 158 D N 0.365 120.819 120.400 0.089 0.000 4.331 158 D HA -0.283 4.357 4.640 -0.000 0.000 0.234 158 D C -0.053 176.285 176.300 0.062 0.000 1.221 158 D CA 1.932 55.991 54.000 0.099 0.000 2.279 158 D CB -0.580 40.282 40.800 0.103 0.000 1.210 158 D HN 0.660 nan 8.370 nan 0.000 0.417 159 D N 1.177 121.599 120.400 0.036 0.000 2.467 159 D HA 0.421 5.061 4.640 -0.000 0.000 0.220 159 D C -0.437 175.867 176.300 0.008 0.000 1.103 159 D CA -0.232 53.781 54.000 0.021 0.000 0.886 159 D CB 0.044 40.852 40.800 0.014 0.000 1.025 159 D HN 0.158 nan 8.370 nan 0.000 0.514 160 L N 3.089 124.317 121.223 0.009 0.000 2.275 160 L HA 0.336 4.676 4.340 -0.000 0.000 0.288 160 L C 0.260 177.127 176.870 -0.006 0.000 1.046 160 L CA -1.179 53.656 54.840 -0.009 0.000 0.805 160 L CB 1.638 43.690 42.059 -0.012 0.000 1.193 160 L HN 0.164 nan 8.230 nan 0.000 0.426 161 L N 6.125 127.339 121.223 -0.014 0.000 2.369 161 L HA 0.428 4.767 4.340 -0.000 0.000 0.279 161 L C 0.048 176.911 176.870 -0.012 0.000 1.108 161 L CA 0.123 54.957 54.840 -0.011 0.000 0.852 161 L CB 0.183 42.234 42.059 -0.013 0.000 1.169 161 L HN 0.464 nan 8.230 nan 0.000 0.452 162 I N 4.873 125.442 120.570 -0.003 0.000 2.362 162 I HA 0.299 4.468 4.170 -0.000 0.000 0.289 162 I C 0.434 176.551 176.117 0.000 0.000 0.994 162 I CA -0.256 61.043 61.300 -0.001 0.000 1.158 162 I CB 1.906 39.912 38.000 0.009 0.000 1.315 162 I HN 0.721 nan 8.210 nan 0.000 0.451 163 S N 7.861 123.558 115.700 -0.005 0.000 2.465 163 S HA 0.318 4.788 4.470 -0.000 0.000 0.279 163 S C -1.649 172.951 174.600 0.001 0.000 1.201 163 S CA -1.369 56.830 58.200 -0.002 0.000 1.053 163 S CB 1.067 64.262 63.200 -0.008 0.000 0.953 163 S HN 0.346 nan 8.310 nan 0.000 0.488 164 P HA -0.012 nan 4.420 nan 0.000 0.220 164 P C 1.234 178.537 177.300 0.005 0.000 1.148 164 P CA 1.010 64.117 63.100 0.012 0.000 0.803 164 P CB 0.045 31.760 31.700 0.025 0.000 0.782 165 A N -0.614 122.206 122.820 0.000 0.000 1.933 165 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 165 A C 2.306 179.883 177.584 -0.012 0.000 1.175 165 A CA 1.609 53.641 52.037 -0.008 0.000 0.628 165 A CB -1.606 17.386 19.000 -0.013 0.000 0.814 165 A HN 0.065 nan 8.150 nan 0.000 0.444 166 V N 0.134 120.040 119.914 -0.012 0.000 2.453 166 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 166 V C 2.508 178.593 176.094 -0.014 0.000 1.048 166 V CA 1.559 63.849 62.300 -0.016 0.000 1.049 166 V CB -0.583 31.227 31.823 -0.021 0.000 0.672 166 V HN 0.567 nan 8.190 nan 0.000 0.457 167 L N -0.638 120.579 121.223 -0.010 0.000 2.012 167 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 167 L C 2.489 179.354 176.870 -0.008 0.000 1.073 167 L CA 1.362 56.197 54.840 -0.007 0.000 0.748 167 L CB -0.786 41.272 42.059 -0.003 0.000 0.891 167 L HN 0.200 nan 8.230 nan 0.000 0.431 168 V N -0.465 119.444 119.914 -0.009 0.000 2.343 168 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 168 V C 2.649 178.734 176.094 -0.014 0.000 1.051 168 V CA 1.951 64.243 62.300 -0.014 0.000 1.036 168 V CB -0.293 31.521 31.823 -0.015 0.000 0.654 168 V HN 0.387 nan 8.190 nan 0.000 0.451 169 E N -0.857 119.335 120.200 -0.012 0.000 2.110 169 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 169 E C 2.295 178.894 176.600 -0.002 0.000 0.988 169 E CA 1.181 57.576 56.400 -0.009 0.000 0.804 169 E CB -0.214 29.479 29.700 -0.012 0.000 0.745 169 E HN 0.665 nan 8.360 nan 0.000 0.458 170 E N 0.027 120.224 120.200 -0.005 0.000 2.107 170 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 170 E C 2.361 178.969 176.600 0.013 0.000 0.982 170 E CA 1.166 57.566 56.400 -0.000 0.000 0.809 170 E CB -0.305 29.390 29.700 -0.009 0.000 0.756 170 E HN 0.341 nan 8.360 nan 0.000 0.459 171 S N 1.196 116.902 115.700 0.009 0.000 2.368 171 S HA -0.136 4.333 4.470 -0.000 0.000 0.225 171 S C 1.821 176.450 174.600 0.049 0.000 1.030 171 S CA 0.907 59.119 58.200 0.020 0.000 0.999 171 S CB -0.164 63.033 63.200 -0.005 0.000 0.844 171 S HN 0.315 nan 8.310 nan 0.000 0.459 172 E N 1.024 121.243 120.200 0.031 0.000 2.058 172 E HA -0.203 4.146 4.350 -0.000 0.000 0.194 172 E C 2.344 179.016 176.600 0.119 0.000 0.997 172 E CA 0.953 57.390 56.400 0.062 0.000 0.801 172 E CB -0.174 29.542 29.700 0.026 0.000 0.746 172 E HN 0.370 nan 8.360 nan 0.000 0.450 173 R N 0.839 121.380 120.500 0.069 0.000 2.120 173 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 173 R C 2.315 178.650 176.300 0.060 0.000 1.123 173 R CA 0.812 56.946 56.100 0.056 0.000 0.975 173 R CB -0.075 30.240 30.300 0.025 0.000 0.866 173 R HN 0.162 nan 8.270 nan 0.000 0.446 174 L N -0.206 121.059 121.223 0.070 0.000 2.072 174 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 174 L C 2.276 179.190 176.870 0.073 0.000 1.079 174 L CA 0.838 55.711 54.840 0.053 0.000 0.752 174 L CB -0.532 41.553 42.059 0.044 0.000 0.906 174 L HN 0.166 nan 8.230 nan 0.000 0.436 175 F N 1.293 121.227 119.950 -0.026 0.000 2.043 175 F HA -0.295 4.232 4.527 -0.000 0.000 0.297 175 F C 2.782 178.568 175.800 -0.023 0.000 1.121 175 F CA 1.758 59.742 58.000 -0.028 0.000 1.199 175 F CB -0.263 38.723 39.000 -0.024 0.000 0.968 175 F HN -0.116 nan 8.300 nan 0.000 0.478 176 R N 0.141 120.651 120.500 0.015 0.000 2.105 176 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 176 R C 1.803 178.027 176.300 -0.126 0.000 1.135 176 R CA 1.731 57.779 56.100 -0.086 0.000 0.967 176 R CB -0.638 29.687 30.300 0.041 0.000 0.861 176 R HN 0.472 nan 8.270 nan 0.000 0.442 177 E N 0.567 120.722 120.200 -0.075 0.000 2.463 177 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 177 E C -0.421 176.122 176.600 -0.095 0.000 1.083 177 E CA -0.081 56.279 56.400 -0.066 0.000 0.872 177 E CB 0.309 29.991 29.700 -0.030 0.000 0.966 177 E HN -0.058 nan 8.360 nan 0.000 0.491 178 K N 0.804 121.104 120.400 -0.165 0.000 3.490 178 K HA -0.217 4.103 4.320 -0.000 0.000 0.273 178 K C 0.080 176.622 176.600 -0.096 0.000 0.916 178 K CA 0.891 57.077 56.287 -0.168 0.000 0.718 178 K CB -1.664 30.747 32.500 -0.148 0.000 1.477 178 K HN 0.346 nan 8.250 nan 0.000 0.452 179 K N -0.489 119.870 120.400 -0.069 0.000 2.592 179 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 179 K C 0.580 177.164 176.600 -0.027 0.000 1.070 179 K CA 0.416 56.680 56.287 -0.039 0.000 1.062 179 K CB 1.125 33.612 32.500 -0.021 0.000 0.814 179 K HN 0.678 nan 8.250 nan 0.000 0.502 180 T N -0.680 113.855 114.554 -0.033 0.000 2.847 180 T HA 0.594 4.944 4.350 -0.000 0.000 0.279 180 T C 0.549 175.194 174.700 -0.091 0.000 0.984 180 T CA -0.758 61.327 62.100 -0.025 0.000 0.988 180 T CB 1.093 69.979 68.868 0.031 0.000 1.040 180 T HN 0.207 nan 8.240 nan 0.000 0.528 181 I N -2.672 117.830 120.570 -0.113 0.000 3.264 181 I HA 0.552 4.722 4.170 -0.000 0.000 0.315 181 I C -0.565 175.385 176.117 -0.278 0.000 1.154 181 I CA -1.550 59.638 61.300 -0.186 0.000 0.962 181 I CB 1.853 39.799 38.000 -0.090 0.000 1.265 181 I HN 0.582 nan 8.210 nan 0.000 0.463 182 H N 1.195 120.088 119.070 -0.295 0.000 2.551 182 H HA 0.140 4.696 4.556 -0.000 0.000 0.358 182 H C 0.047 175.077 175.328 -0.497 0.000 1.151 182 H CA 0.301 56.031 56.048 -0.531 0.000 1.374 182 H CB 1.280 30.266 29.762 -1.293 0.000 1.473 182 H HN 0.816 nan 8.280 nan 0.000 0.574 183 Y N 1.036 121.229 120.300 -0.178 0.000 2.256 183 Y HA -0.286 4.264 4.550 -0.000 0.000 0.288 183 Y C 1.835 177.721 175.900 -0.023 0.000 1.155 183 Y CA 0.955 59.017 58.100 -0.064 0.000 1.203 183 Y CB -1.086 37.384 38.460 0.017 0.000 0.980 183 Y HN 0.542 nan 8.280 nan 0.000 0.530 184 Y N 0.342 120.295 120.300 -0.578 0.000 2.578 184 Y HA 0.269 4.819 4.550 -0.000 0.000 0.297 184 Y C 0.811 176.645 175.900 -0.111 0.000 1.176 184 Y CA -0.048 57.852 58.100 -0.334 0.000 1.315 184 Y CB -0.809 37.368 38.460 -0.472 0.000 1.031 184 Y HN 0.276 nan 8.280 nan 0.000 0.524 185 E N 0.532 120.668 120.200 -0.107 0.000 2.548 185 E HA 0.094 4.444 4.350 -0.000 0.000 0.206 185 E C 1.505 178.118 176.600 0.023 0.000 1.005 185 E CA 0.462 56.860 56.400 -0.002 0.000 0.951 185 E CB 0.243 29.925 29.700 -0.031 0.000 1.035 185 E HN 0.554 nan 8.360 nan 0.000 0.470 186 I N -3.134 117.456 120.570 0.034 0.000 3.228 186 I HA 0.135 4.304 4.170 -0.000 0.000 0.279 186 I C 2.109 178.296 176.117 0.116 0.000 1.221 186 I CA 1.101 62.437 61.300 0.060 0.000 1.458 186 I CB -1.052 36.967 38.000 0.032 0.000 1.105 186 I HN 0.201 nan 8.210 nan 0.000 0.445 187 E N 2.539 122.810 120.200 0.119 0.000 1.999 187 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 187 E C 0.534 177.215 176.600 0.135 0.000 0.995 187 E CA 1.720 58.212 56.400 0.154 0.000 0.825 187 E CB -2.622 27.150 29.700 0.119 0.000 0.777 187 E HN 0.611 nan 8.360 nan 0.000 0.459 188 P HA -0.143 nan 4.420 nan 0.000 0.216 188 P C 1.073 178.407 177.300 0.057 0.000 1.167 188 P CA 2.875 66.013 63.100 0.062 0.000 0.914 188 P CB -0.240 31.494 31.700 0.056 0.000 0.793 189 L N -2.047 119.219 121.223 0.071 0.000 3.084 189 L HA 0.395 4.735 4.340 -0.000 0.000 0.238 189 L C 1.064 178.008 176.870 0.124 0.000 1.327 189 L CA -0.169 54.710 54.840 0.066 0.000 1.094 189 L CB -1.730 40.357 42.059 0.047 0.000 1.477 189 L HN 0.073 nan 8.230 nan 0.000 0.514 190 Y N -0.904 119.398 120.300 0.004 0.000 2.452 190 Y HA 0.424 4.974 4.550 -0.000 0.000 0.262 190 Y C 1.718 177.616 175.900 -0.003 0.000 1.089 190 Y CA 1.048 59.146 58.100 -0.002 0.000 1.262 190 Y CB 0.321 38.780 38.460 -0.001 0.000 1.236 190 Y HN 0.256 nan 8.280 nan 0.000 0.512 191 L N 0.274 121.389 121.223 -0.179 0.000 1.973 191 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 191 L C 2.133 178.911 176.870 -0.154 0.000 1.073 191 L CA 2.619 57.320 54.840 -0.232 0.000 0.746 191 L CB -1.640 40.361 42.059 -0.097 0.000 0.891 191 L HN 0.339 nan 8.230 nan 0.000 0.433 192 Q N 0.343 120.102 119.800 -0.068 0.000 2.376 192 Q HA 0.173 4.513 4.340 -0.000 0.000 0.211 192 Q C 0.974 176.947 176.000 -0.044 0.000 0.986 192 Q CA 1.970 57.747 55.803 -0.043 0.000 0.886 192 Q CB -0.490 28.240 28.738 -0.013 0.000 0.927 192 Q HN 0.905 nan 8.270 nan 0.000 0.457 193 K N 0.000 120.368 120.400 -0.053 0.000 2.780 193 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 193 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 193 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 193 K HN 0.000 nan 8.250 nan 0.000 0.543