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 1vm6_1_D DATA FIRST_RESID -3 DATA SEQUENCE HHHHMKYGIV GYSGRMGQEI QKVFSEKGHE LVLKVDVNGV EELDSPDVVI DATA SEQUENCE DFSSPEALPK TVDLCKKYRA GLVLGTTALK EEHLQMLREL SKEVPVVQAY DATA SEQUENCE NFSIGINVLK RFLSELVKVL EDWDVEIVET HHRFKKDAPS GTAILLESAL DATA SEQUENCE GKSVPIHSLR VGGVPGDHVV VFGNIGETIE IKHRAISRTV FAIGALKAAE DATA SEQUENCE FLVGKDPGMY SFEEVIF 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.189 175.328 -0.231 0.000 0.993 -3 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 -3 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 -2 H N 2.025 121.182 119.070 0.145 0.000 2.658 -2 H HA 0.095 4.651 4.556 0.001 0.000 0.337 -2 H C -0.181 175.294 175.328 0.245 0.000 1.009 -2 H CA -0.466 55.665 56.048 0.138 0.000 1.231 -2 H CB 2.123 31.907 29.762 0.036 0.000 1.508 -2 H HN 0.530 nan 8.280 nan 0.000 0.517 -1 H N 2.944 122.156 119.070 0.236 0.000 2.803 -1 H HA -0.036 4.520 4.556 0.000 0.000 0.330 -1 H C 0.153 175.685 175.328 0.341 0.000 1.057 -1 H CA 0.486 56.678 56.048 0.240 0.000 1.458 -1 H CB 0.243 30.092 29.762 0.145 0.000 1.470 -1 H HN 0.950 nan 8.280 nan 0.000 0.560 0 H N 3.876 122.801 119.070 -0.240 0.000 2.499 0 H HA -0.174 4.383 4.556 0.001 0.000 0.321 0 H C -0.283 175.152 175.328 0.178 0.000 1.026 0 H CA 0.012 56.019 56.048 -0.068 0.000 1.077 0 H CB -0.587 29.044 29.762 -0.219 0.000 1.612 0 H HN 0.605 nan 8.280 nan 0.000 0.374 1 M N 2.686 122.582 119.600 0.494 0.000 2.248 1 M HA 0.093 4.573 4.480 0.001 0.000 0.337 1 M C 0.588 177.104 176.300 0.360 0.000 1.121 1 M CA 0.786 56.232 55.300 0.243 0.000 1.155 1 M CB 0.757 33.328 32.600 -0.048 0.000 1.514 1 M HN 0.318 nan 8.290 nan 0.000 0.452 2 K N 2.868 123.396 120.400 0.213 0.000 2.183 2 K HA 0.421 4.741 4.320 0.001 0.000 0.274 2 K C -1.293 175.423 176.600 0.192 0.000 1.009 2 K CA -0.391 56.002 56.287 0.176 0.000 0.888 2 K CB 1.050 33.568 32.500 0.030 0.000 1.078 2 K HN 0.503 nan 8.250 nan 0.000 0.459 3 Y N -1.426 118.889 120.300 0.025 0.000 2.588 3 Y HA 0.707 5.258 4.550 0.001 0.000 0.343 3 Y C -0.450 175.412 175.900 -0.063 0.000 1.065 3 Y CA -1.350 56.747 58.100 -0.005 0.000 1.038 3 Y CB 1.284 39.782 38.460 0.063 0.000 1.297 3 Y HN 0.552 nan 8.280 nan 0.000 0.467 4 G N 1.756 110.522 108.800 -0.058 0.000 2.473 4 G HA2 0.693 4.653 3.960 0.001 0.000 0.321 4 G HA3 0.693 4.653 3.960 0.001 0.000 0.321 4 G C -1.709 173.180 174.900 -0.018 0.000 1.200 4 G CA -1.170 43.845 45.100 -0.142 0.000 0.963 4 G HN 0.737 nan 8.290 nan 0.000 0.483 5 I N 0.917 121.460 120.570 -0.045 0.000 2.447 5 I HA 0.249 4.420 4.170 0.001 0.000 0.287 5 I C -0.514 175.658 176.117 0.091 0.000 1.023 5 I CA -0.954 60.374 61.300 0.045 0.000 1.083 5 I CB 2.344 40.380 38.000 0.061 0.000 1.245 5 I HN 0.053 nan 8.210 nan 0.000 0.434 6 V N 5.205 125.180 119.914 0.102 0.000 2.406 6 V HA 0.540 4.660 4.120 0.001 0.000 0.272 6 V C 0.995 177.157 176.094 0.114 0.000 1.043 6 V CA 0.116 62.482 62.300 0.110 0.000 0.915 6 V CB 0.699 32.572 31.823 0.084 0.000 0.988 6 V HN 1.128 nan 8.190 nan 0.000 0.466 7 G N 4.291 113.148 108.800 0.095 0.000 2.140 7 G HA2 -0.304 3.656 3.960 0.001 0.000 0.211 7 G HA3 -0.304 3.656 3.960 0.001 0.000 0.211 7 G C 0.298 175.188 174.900 -0.016 0.000 1.013 7 G CA 0.394 45.509 45.100 0.026 0.000 0.705 7 G HN 1.259 nan 8.290 nan 0.000 0.508 8 Y N 0.405 120.694 120.300 -0.018 0.000 2.333 8 Y HA 0.025 4.575 4.550 0.000 0.000 0.290 8 Y C 2.365 178.241 175.900 -0.040 0.000 1.144 8 Y CA 1.849 59.926 58.100 -0.039 0.000 1.228 8 Y CB -0.554 37.875 38.460 -0.051 0.000 0.985 8 Y HN 0.629 nan 8.280 nan 0.000 0.542 9 S N -0.066 115.132 115.700 -0.836 0.000 2.528 9 S HA 0.298 4.768 4.470 0.001 0.000 0.219 9 S C 1.352 175.773 174.600 -0.297 0.000 0.985 9 S CA -0.105 57.713 58.200 -0.637 0.000 0.914 9 S CB -0.674 62.032 63.200 -0.822 0.000 0.776 9 S HN 0.621 nan 8.310 nan 0.000 0.526 10 G N 1.102 109.769 108.800 -0.222 0.000 2.653 10 G HA2 0.360 4.320 3.960 0.001 0.000 0.265 10 G HA3 0.360 4.320 3.960 0.001 0.000 0.265 10 G C 0.599 175.434 174.900 -0.109 0.000 1.237 10 G CA -0.772 44.245 45.100 -0.140 0.000 0.946 10 G HN 0.286 nan 8.290 nan 0.000 0.522 11 R N -1.007 119.436 120.500 -0.094 0.000 2.080 11 R HA -0.107 4.234 4.340 0.001 0.000 0.236 11 R C 2.765 179.023 176.300 -0.070 0.000 1.137 11 R CA 1.636 57.685 56.100 -0.083 0.000 0.943 11 R CB -0.265 29.980 30.300 -0.092 0.000 0.846 11 R HN 0.361 nan 8.270 nan 0.000 0.431 12 M N -0.475 119.086 119.600 -0.066 0.000 2.132 12 M HA -0.040 4.440 4.480 0.001 0.000 0.263 12 M C 2.381 178.559 176.300 -0.203 0.000 1.065 12 M CA 1.605 56.811 55.300 -0.157 0.000 1.122 12 M CB -1.319 31.161 32.600 -0.200 0.000 1.365 12 M HN 0.344 nan 8.290 nan 0.000 0.411 13 G N -0.051 108.678 108.800 -0.119 0.000 2.440 13 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 13 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 13 G C 1.479 176.345 174.900 -0.057 0.000 1.154 13 G CA 0.548 45.600 45.100 -0.080 0.000 0.767 13 G HN 0.546 nan 8.290 nan 0.000 0.552 14 Q N -0.340 119.428 119.800 -0.053 0.000 2.172 14 Q HA -0.046 4.294 4.340 0.001 0.000 0.200 14 Q C 2.356 178.340 176.000 -0.026 0.000 0.964 14 Q CA 1.197 56.986 55.803 -0.024 0.000 0.855 14 Q CB -0.036 28.683 28.738 -0.031 0.000 0.918 14 Q HN 0.502 nan 8.270 nan 0.000 0.444 15 E N 1.258 121.425 120.200 -0.055 0.000 2.107 15 E HA -0.093 4.257 4.350 0.001 0.000 0.191 15 E C 1.718 178.293 176.600 -0.042 0.000 0.982 15 E CA 0.649 57.023 56.400 -0.044 0.000 0.809 15 E CB -0.079 29.590 29.700 -0.052 0.000 0.756 15 E HN 0.285 nan 8.360 nan 0.000 0.459 16 I N 0.555 121.055 120.570 -0.116 0.000 2.179 16 I HA -0.323 3.847 4.170 0.001 0.000 0.242 16 I C 2.444 178.530 176.117 -0.051 0.000 1.088 16 I CA 1.323 62.524 61.300 -0.165 0.000 1.357 16 I CB -0.264 37.503 38.000 -0.388 0.000 1.051 16 I HN 0.178 nan 8.210 nan 0.000 0.409 17 Q N 0.398 120.204 119.800 0.010 0.000 2.096 17 Q HA -0.288 4.053 4.340 0.001 0.000 0.204 17 Q C 2.278 178.364 176.000 0.144 0.000 0.982 17 Q CA 1.656 57.536 55.803 0.129 0.000 0.850 17 Q CB -0.240 28.556 28.738 0.096 0.000 0.901 17 Q HN 0.416 nan 8.270 nan 0.000 0.422 18 K N 0.457 120.909 120.400 0.086 0.000 2.025 18 K HA -0.131 4.190 4.320 0.001 0.000 0.207 18 K C 2.014 178.669 176.600 0.091 0.000 1.049 18 K CA 1.187 57.516 56.287 0.070 0.000 0.933 18 K CB 0.053 32.574 32.500 0.036 0.000 0.714 18 K HN 0.044 nan 8.250 nan 0.000 0.438 19 V N 1.004 120.991 119.914 0.123 0.000 2.358 19 V HA -0.212 3.908 4.120 0.001 0.000 0.246 19 V C 2.132 178.313 176.094 0.145 0.000 1.047 19 V CA 1.609 63.982 62.300 0.123 0.000 1.035 19 V CB -0.518 31.384 31.823 0.131 0.000 0.658 19 V HN 0.206 nan 8.190 nan 0.000 0.452 20 F N 1.371 121.282 119.950 -0.065 0.000 2.128 20 F HA -0.143 4.384 4.527 0.001 0.000 0.295 20 F C 2.851 178.651 175.800 -0.000 0.000 1.100 20 F CA 1.530 59.484 58.000 -0.077 0.000 1.260 20 F CB -1.129 37.593 39.000 -0.464 0.000 1.009 20 F HN 0.258 nan 8.300 nan 0.000 0.476 21 S N -0.278 115.563 115.700 0.235 0.000 2.382 21 S HA -0.223 4.247 4.470 0.001 0.000 0.228 21 S C 1.786 176.380 174.600 -0.010 0.000 1.027 21 S CA 1.456 59.724 58.200 0.113 0.000 0.991 21 S CB -0.799 62.464 63.200 0.105 0.000 0.823 21 S HN 0.501 nan 8.310 nan 0.000 0.469 22 E N 0.923 121.120 120.200 -0.005 0.000 2.204 22 E HA -0.028 4.323 4.350 0.001 0.000 0.195 22 E C 1.280 177.814 176.600 -0.110 0.000 0.990 22 E CA 0.749 57.121 56.400 -0.046 0.000 0.821 22 E CB 0.041 29.729 29.700 -0.021 0.000 0.750 22 E HN 0.320 nan 8.360 nan 0.000 0.477 23 K N -0.450 119.844 120.400 -0.176 0.000 2.417 23 K HA 0.096 4.416 4.320 0.001 0.000 0.196 23 K C 0.779 177.012 176.600 -0.611 0.000 1.023 23 K CA 0.563 56.657 56.287 -0.322 0.000 1.122 23 K CB 0.755 33.092 32.500 -0.271 0.000 0.850 23 K HN 0.239 nan 8.250 nan 0.000 0.521 24 G N 2.271 110.802 108.800 -0.449 0.000 2.147 24 G HA2 -0.217 3.744 3.960 0.001 0.000 0.244 24 G HA3 -0.217 3.744 3.960 0.001 0.000 0.244 24 G C -0.183 174.386 174.900 -0.553 0.000 1.005 24 G CA -0.036 44.786 45.100 -0.464 0.000 0.713 24 G HN 0.383 nan 8.290 nan 0.000 0.515 25 H N 0.041 119.075 119.070 -0.060 0.000 2.482 25 H HA 0.575 5.132 4.556 0.001 0.000 0.344 25 H C 0.176 175.671 175.328 0.278 0.000 1.151 25 H CA -0.251 55.867 56.048 0.116 0.000 1.300 25 H CB 1.454 31.306 29.762 0.150 0.000 1.494 25 H HN 0.473 nan 8.280 nan 0.000 0.542 26 E N 1.968 122.459 120.200 0.484 0.000 2.158 26 E HA 0.206 4.556 4.350 0.001 0.000 0.271 26 E C -1.007 175.572 176.600 -0.035 0.000 0.911 26 E CA -1.030 55.517 56.400 0.244 0.000 0.767 26 E CB 1.109 30.995 29.700 0.310 0.000 1.120 26 E HN 0.202 nan 8.360 nan 0.000 0.405 27 L N 6.533 127.583 121.223 -0.288 0.000 2.325 27 L HA 0.134 4.474 4.340 0.001 0.000 0.284 27 L C 0.202 176.842 176.870 -0.384 0.000 1.089 27 L CA 0.281 54.705 54.840 -0.693 0.000 0.836 27 L CB 1.162 42.901 42.059 -0.533 0.000 1.184 27 L HN 0.567 nan 8.230 nan 0.000 0.444 28 V N 3.340 123.027 119.914 -0.380 0.000 3.477 28 V HA 0.450 4.571 4.120 0.001 0.000 0.297 28 V C -0.320 175.619 176.094 -0.258 0.000 1.433 28 V CA -0.184 61.964 62.300 -0.253 0.000 1.052 28 V CB 0.523 32.222 31.823 -0.207 0.000 0.895 28 V HN 0.549 nan 8.190 nan 0.000 0.438 29 L N 1.016 122.065 121.223 -0.291 0.000 2.562 29 L HA 0.673 5.013 4.340 0.001 0.000 0.266 29 L C -1.258 175.468 176.870 -0.241 0.000 0.949 29 L CA -0.572 54.131 54.840 -0.230 0.000 0.879 29 L CB 2.081 44.019 42.059 -0.200 0.000 1.278 29 L HN 0.180 nan 8.230 nan 0.000 0.404 30 K N 4.712 124.960 120.400 -0.253 0.000 2.376 30 K HA 0.829 5.150 4.320 0.001 0.000 0.257 30 K C -1.530 175.007 176.600 -0.105 0.000 0.939 30 K CA -0.792 55.281 56.287 -0.357 0.000 0.809 30 K CB 2.673 34.636 32.500 -0.895 0.000 1.121 30 K HN 0.368 nan 8.250 nan 0.000 0.425 31 V N 2.190 122.187 119.914 0.138 0.000 2.638 31 V HA 0.413 4.533 4.120 0.001 0.000 0.306 31 V C -0.837 175.435 176.094 0.297 0.000 1.052 31 V CA -0.728 61.688 62.300 0.192 0.000 0.885 31 V CB 2.034 33.921 31.823 0.106 0.000 0.999 31 V HN 0.771 nan 8.190 nan 0.000 0.424 32 D N 1.340 121.867 120.400 0.212 0.000 2.652 32 D HA 0.376 5.017 4.640 0.001 0.000 0.285 32 D C 0.498 176.822 176.300 0.040 0.000 1.173 32 D CA -0.474 53.568 54.000 0.069 0.000 0.981 32 D CB 2.617 43.457 40.800 0.067 0.000 1.440 32 D HN 0.186 nan 8.370 nan 0.000 0.485 33 V N 1.190 121.100 119.914 -0.007 0.000 2.720 33 V HA -0.101 4.019 4.120 0.001 0.000 0.256 33 V C 1.068 177.169 176.094 0.013 0.000 1.082 33 V CA 1.677 63.977 62.300 0.000 0.000 1.101 33 V CB -0.421 31.391 31.823 -0.018 0.000 0.693 33 V HN 0.391 nan 8.190 nan 0.000 0.479 34 N N -0.077 118.636 118.700 0.022 0.000 2.373 34 N HA 0.223 4.963 4.740 0.001 0.000 0.181 34 N C 0.637 176.176 175.510 0.049 0.000 1.082 34 N CA 0.984 54.053 53.050 0.031 0.000 0.885 34 N CB 1.147 39.652 38.487 0.030 0.000 0.977 34 N HN 0.608 nan 8.380 nan 0.000 0.462 35 G N -0.530 108.312 108.800 0.069 0.000 2.327 35 G HA2 0.231 4.192 3.960 0.001 0.000 0.291 35 G HA3 0.231 4.192 3.960 0.001 0.000 0.291 35 G C -1.974 172.971 174.900 0.075 0.000 1.290 35 G CA -0.643 44.495 45.100 0.062 0.000 0.857 35 G HN -0.102 nan 8.290 nan 0.000 0.520 36 V N 0.346 120.289 119.914 0.048 0.000 2.555 36 V HA 0.739 4.860 4.120 0.001 0.000 0.302 36 V C -0.304 175.793 176.094 0.004 0.000 1.038 36 V CA -0.528 61.793 62.300 0.035 0.000 0.887 36 V CB 1.731 33.578 31.823 0.040 0.000 0.991 36 V HN 0.826 nan 8.190 nan 0.000 0.434 37 E N 3.073 123.252 120.200 -0.036 0.000 2.279 37 E HA 0.407 4.757 4.350 0.001 0.000 0.252 37 E C -1.025 175.529 176.600 -0.077 0.000 0.894 37 E CA -0.451 55.908 56.400 -0.068 0.000 0.785 37 E CB 1.261 30.885 29.700 -0.128 0.000 1.237 37 E HN 0.760 nan 8.360 nan 0.000 0.418 38 E N 4.810 124.990 120.200 -0.034 0.000 2.081 38 E HA 0.204 4.554 4.350 0.001 0.000 0.276 38 E C 0.517 177.088 176.600 -0.048 0.000 0.950 38 E CA -0.080 56.305 56.400 -0.026 0.000 0.776 38 E CB 1.292 31.040 29.700 0.079 0.000 1.094 38 E HN 0.563 nan 8.360 nan 0.000 0.402 39 L N 1.591 122.755 121.223 -0.098 0.000 2.357 39 L HA 0.289 4.629 4.340 0.001 0.000 0.211 39 L C 0.649 177.471 176.870 -0.081 0.000 1.075 39 L CA 0.362 55.150 54.840 -0.086 0.000 0.830 39 L CB 0.392 42.387 42.059 -0.108 0.000 0.996 39 L HN 0.465 nan 8.230 nan 0.000 0.467 40 D N -1.940 118.382 120.400 -0.130 0.000 2.713 40 D HA 0.212 4.852 4.640 0.001 0.000 0.306 40 D C -1.269 174.866 176.300 -0.275 0.000 1.299 40 D CA -0.390 53.532 54.000 -0.130 0.000 0.823 40 D CB 1.855 42.594 40.800 -0.102 0.000 1.353 40 D HN -0.305 nan 8.370 nan 0.000 0.447 41 S N 1.915 117.470 115.700 -0.241 0.000 2.465 41 S HA 0.485 4.955 4.470 0.001 0.000 0.279 41 S C -2.260 172.148 174.600 -0.320 0.000 1.201 41 S CA -0.850 57.102 58.200 -0.415 0.000 1.053 41 S CB 1.173 64.338 63.200 -0.059 0.000 0.953 41 S HN 0.226 nan 8.310 nan 0.000 0.488 42 P HA 0.314 nan 4.420 nan 0.000 0.282 42 P C -0.240 177.023 177.300 -0.063 0.000 1.249 42 P CA -0.470 62.517 63.100 -0.188 0.000 0.806 42 P CB 0.933 32.516 31.700 -0.196 0.000 0.984 43 D N 0.547 120.945 120.400 -0.003 0.000 2.194 43 D HA 0.032 4.672 4.640 0.001 0.000 0.204 43 D C 0.554 176.870 176.300 0.026 0.000 0.964 43 D CA 1.283 55.290 54.000 0.012 0.000 0.846 43 D CB 0.297 41.099 40.800 0.003 0.000 0.962 43 D HN 0.160 nan 8.370 nan 0.000 0.490 44 V N 0.471 120.419 119.914 0.058 0.000 2.971 44 V HA 0.368 4.488 4.120 0.001 0.000 0.309 44 V C -0.298 175.861 176.094 0.108 0.000 1.130 44 V CA -0.988 61.359 62.300 0.078 0.000 0.964 44 V CB 2.934 34.806 31.823 0.081 0.000 1.029 44 V HN -0.306 nan 8.190 nan 0.000 0.427 45 V N 4.350 124.323 119.914 0.099 0.000 2.555 45 V HA 0.573 4.694 4.120 0.001 0.000 0.302 45 V C -0.673 175.481 176.094 0.100 0.000 1.038 45 V CA -0.545 61.813 62.300 0.097 0.000 0.887 45 V CB 1.948 33.822 31.823 0.086 0.000 0.991 45 V HN 0.631 nan 8.190 nan 0.000 0.434 46 I N 3.381 124.009 120.570 0.096 0.000 2.362 46 I HA 0.480 4.650 4.170 0.001 0.000 0.289 46 I C -0.632 175.575 176.117 0.150 0.000 0.994 46 I CA -0.416 60.946 61.300 0.102 0.000 1.158 46 I CB 1.479 39.469 38.000 -0.017 0.000 1.315 46 I HN 0.592 nan 8.210 nan 0.000 0.451 47 D N 7.049 127.544 120.400 0.159 0.000 2.462 47 D HA 0.414 5.054 4.640 0.001 0.000 0.245 47 D C -1.520 174.827 176.300 0.079 0.000 1.122 47 D CA -0.267 53.805 54.000 0.121 0.000 0.864 47 D CB 0.660 41.483 40.800 0.039 0.000 1.098 47 D HN 0.126 nan 8.370 nan 0.000 0.541 48 F N 2.719 122.661 119.950 -0.014 0.000 2.552 48 F HA 0.283 4.811 4.527 0.001 0.000 0.369 48 F C 1.114 176.897 175.800 -0.028 0.000 1.112 48 F CA -0.455 57.535 58.000 -0.018 0.000 1.129 48 F CB 1.158 40.143 39.000 -0.024 0.000 1.360 48 F HN 0.301 nan 8.300 nan 0.000 0.473 49 S N 0.299 116.047 115.700 0.079 0.000 4.167 49 S HA 0.637 5.107 4.470 0.001 0.000 0.168 49 S C -0.077 174.516 174.600 -0.011 0.000 1.032 49 S CA 0.059 58.279 58.200 0.033 0.000 1.146 49 S CB 1.237 64.453 63.200 0.027 0.000 1.888 49 S HN 0.345 nan 8.310 nan 0.000 0.844 50 S N 0.857 116.535 115.700 -0.037 0.000 2.537 50 S HA 0.618 5.089 4.470 0.001 0.000 0.270 50 S C -2.775 171.760 174.600 -0.107 0.000 1.142 50 S CA -1.092 57.069 58.200 -0.065 0.000 0.870 50 S CB 1.424 64.601 63.200 -0.037 0.000 1.112 50 S HN 0.141 nan 8.310 nan 0.000 0.466 51 P HA -0.026 nan 4.420 nan 0.000 0.219 51 P C 0.720 177.922 177.300 -0.163 0.000 1.146 51 P CA 1.087 63.959 63.100 -0.380 0.000 0.808 51 P CB 0.130 31.494 31.700 -0.560 0.000 0.779 52 E N -0.622 119.563 120.200 -0.025 0.000 2.268 52 E HA -0.061 4.289 4.350 0.001 0.000 0.195 52 E C 1.998 178.626 176.600 0.047 0.000 0.995 52 E CA 1.073 57.507 56.400 0.057 0.000 0.836 52 E CB -0.947 28.776 29.700 0.037 0.000 0.763 52 E HN 0.184 nan 8.360 nan 0.000 0.491 53 A N 0.054 122.884 122.820 0.016 0.000 2.123 53 A HA -0.011 4.309 4.320 0.001 0.000 0.214 53 A C 1.947 179.554 177.584 0.039 0.000 1.152 53 A CA 0.329 52.382 52.037 0.026 0.000 0.728 53 A CB -0.313 18.697 19.000 0.016 0.000 0.814 53 A HN 0.264 nan 8.150 nan 0.000 0.464 54 L N 0.573 121.819 121.223 0.040 0.000 2.042 54 L HA -0.056 4.285 4.340 0.001 0.000 0.210 54 L C -0.812 176.106 176.870 0.080 0.000 1.076 54 L CA 2.216 57.093 54.840 0.061 0.000 0.749 54 L CB -1.074 41.036 42.059 0.084 0.000 0.893 54 L HN 0.149 nan 8.230 nan 0.000 0.432 55 P HA -0.216 nan 4.420 nan 0.000 0.216 55 P C 1.470 178.800 177.300 0.049 0.000 1.153 55 P CA 1.483 64.621 63.100 0.064 0.000 0.858 55 P CB 0.027 31.761 31.700 0.056 0.000 0.789 56 K N -0.855 119.574 120.400 0.049 0.000 2.103 56 K HA -0.046 4.274 4.320 0.001 0.000 0.204 56 K C 1.924 178.557 176.600 0.055 0.000 1.052 56 K CA 1.708 58.022 56.287 0.046 0.000 0.945 56 K CB -1.282 31.246 32.500 0.046 0.000 0.722 56 K HN -0.003 nan 8.250 nan 0.000 0.443 57 T N 0.215 114.803 114.554 0.058 0.000 2.652 57 T HA -0.141 4.209 4.350 0.001 0.000 0.267 57 T C 1.815 176.554 174.700 0.066 0.000 1.039 57 T CA 1.710 63.848 62.100 0.065 0.000 1.153 57 T CB -0.414 68.489 68.868 0.057 0.000 0.863 57 T HN -0.038 nan 8.240 nan 0.000 0.428 58 V N 1.936 121.885 119.914 0.058 0.000 2.287 58 V HA -0.192 3.929 4.120 0.001 0.000 0.248 58 V C 2.431 178.551 176.094 0.043 0.000 1.053 58 V CA 1.843 64.175 62.300 0.053 0.000 1.027 58 V CB -0.617 31.235 31.823 0.048 0.000 0.646 58 V HN 0.409 nan 8.190 nan 0.000 0.447 59 D N -0.053 120.368 120.400 0.034 0.000 2.123 59 D HA -0.136 4.504 4.640 0.001 0.000 0.196 59 D C 2.132 178.438 176.300 0.009 0.000 0.992 59 D CA 1.272 55.281 54.000 0.014 0.000 0.833 59 D CB -0.258 40.548 40.800 0.010 0.000 0.954 59 D HN 0.338 nan 8.370 nan 0.000 0.455 60 L N -0.001 121.251 121.223 0.050 0.000 2.017 60 L HA -0.183 4.157 4.340 0.001 0.000 0.208 60 L C 2.720 179.680 176.870 0.149 0.000 1.073 60 L CA 0.805 55.708 54.840 0.105 0.000 0.745 60 L CB -0.343 41.815 42.059 0.166 0.000 0.894 60 L HN 0.127 nan 8.230 nan 0.000 0.432 61 C N -0.038 119.334 119.300 0.120 0.000 2.413 61 C HA -0.167 4.293 4.460 0.001 0.000 0.276 61 C C 2.822 177.861 174.990 0.082 0.000 1.248 61 C CA 0.814 59.904 59.018 0.119 0.000 1.742 61 C CB -0.712 27.084 27.740 0.092 0.000 2.017 61 C HN 0.428 nan 8.230 nan 0.000 0.481 62 K N 0.777 121.200 120.400 0.038 0.000 2.057 62 K HA -0.186 4.134 4.320 0.001 0.000 0.207 62 K C 2.169 178.746 176.600 -0.038 0.000 1.049 62 K CA 1.220 57.511 56.287 0.007 0.000 0.931 62 K CB -0.278 32.219 32.500 -0.004 0.000 0.714 62 K HN 0.491 nan 8.250 nan 0.000 0.440 63 K N 0.383 120.716 120.400 -0.112 0.000 2.063 63 K HA -0.175 4.145 4.320 0.001 0.000 0.208 63 K C 1.131 177.533 176.600 -0.330 0.000 1.048 63 K CA 1.581 57.692 56.287 -0.293 0.000 0.928 63 K CB -0.007 32.178 32.500 -0.526 0.000 0.713 63 K HN 0.137 nan 8.250 nan 0.000 0.442 64 Y N 0.136 120.442 120.300 0.010 0.000 2.485 64 Y HA 0.296 4.847 4.550 0.001 0.000 0.260 64 Y C -0.069 175.838 175.900 0.012 0.000 1.173 64 Y CA -0.299 57.806 58.100 0.009 0.000 1.252 64 Y CB 0.375 38.840 38.460 0.008 0.000 1.123 64 Y HN -0.004 nan 8.280 nan 0.000 0.524 65 R N 0.573 121.143 120.500 0.117 0.000 3.301 65 R HA -0.191 4.149 4.340 0.001 0.000 0.249 65 R C -0.305 176.052 176.300 0.096 0.000 0.964 65 R CA 0.440 56.591 56.100 0.086 0.000 0.653 65 R CB -1.270 29.066 30.300 0.061 0.000 1.043 65 R HN 0.309 nan 8.270 nan 0.000 0.454 66 A N 0.205 123.098 122.820 0.121 0.000 2.305 66 A HA 0.676 4.996 4.320 0.001 0.000 0.322 66 A C 0.886 178.521 177.584 0.085 0.000 1.187 66 A CA 0.108 52.205 52.037 0.099 0.000 0.825 66 A CB 1.104 20.174 19.000 0.116 0.000 1.164 66 A HN 0.374 nan 8.150 nan 0.000 0.498 67 G N -0.182 108.657 108.800 0.066 0.000 2.699 67 G HA2 0.446 4.406 3.960 0.001 0.000 0.246 67 G HA3 0.446 4.406 3.960 0.001 0.000 0.246 67 G C -0.610 174.345 174.900 0.092 0.000 1.219 67 G CA -0.087 45.060 45.100 0.077 0.000 0.866 67 G HN 1.038 nan 8.290 nan 0.000 0.572 68 L N 0.692 121.980 121.223 0.109 0.000 2.381 68 L HA 0.570 4.910 4.340 0.001 0.000 0.274 68 L C -0.569 176.377 176.870 0.126 0.000 0.988 68 L CA -0.659 54.245 54.840 0.107 0.000 0.824 68 L CB 2.289 44.406 42.059 0.097 0.000 1.263 68 L HN 0.267 nan 8.230 nan 0.000 0.410 69 V N 6.142 126.125 119.914 0.114 0.000 2.333 69 V HA 0.435 4.556 4.120 0.001 0.000 0.274 69 V C -0.470 175.665 176.094 0.069 0.000 1.028 69 V CA -0.477 61.894 62.300 0.119 0.000 0.851 69 V CB 1.269 33.134 31.823 0.069 0.000 1.000 69 V HN 0.614 nan 8.190 nan 0.000 0.456 70 L N 4.720 125.989 121.223 0.077 0.000 2.298 70 L HA 0.788 5.129 4.340 0.001 0.000 0.284 70 L C 0.856 177.638 176.870 -0.146 0.000 1.013 70 L CA 0.505 55.312 54.840 -0.055 0.000 0.824 70 L CB 1.620 43.674 42.059 -0.009 0.000 1.221 70 L HN 0.559 nan 8.230 nan 0.000 0.418 71 G N 2.112 110.513 108.800 -0.666 0.000 2.944 71 G HA2 0.020 3.980 3.960 0.001 0.000 0.220 71 G HA3 0.020 3.980 3.960 0.001 0.000 0.220 71 G C 0.354 174.942 174.900 -0.520 0.000 1.100 71 G CA 0.098 44.676 45.100 -0.870 0.000 0.780 71 G HN 0.566 nan 8.290 nan 0.000 0.539 72 T N 2.289 116.617 114.554 -0.377 0.000 2.933 72 T HA 0.340 4.690 4.350 0.001 0.000 0.306 72 T C 0.894 175.484 174.700 -0.183 0.000 1.045 72 T CA 0.821 62.795 62.100 -0.210 0.000 1.143 72 T CB 0.931 69.708 68.868 -0.151 0.000 1.003 72 T HN 0.392 nan 8.240 nan 0.000 0.540 73 T N -0.884 113.492 114.554 -0.296 0.000 2.922 73 T HA 0.625 4.975 4.350 0.001 0.000 0.281 73 T C 0.865 175.333 174.700 -0.386 0.000 1.005 73 T CA -0.514 61.230 62.100 -0.594 0.000 0.982 73 T CB 1.125 69.554 68.868 -0.732 0.000 1.158 73 T HN 1.289 nan 8.240 nan 0.000 0.566 74 A N -0.043 122.523 122.820 -0.424 0.000 2.872 74 A HA -0.093 4.228 4.320 0.001 0.000 0.273 74 A C 0.380 177.919 177.584 -0.075 0.000 1.442 74 A CA 0.498 52.425 52.037 -0.182 0.000 0.801 74 A CB -2.703 16.202 19.000 -0.157 0.000 1.031 74 A HN 0.825 nan 8.150 nan 0.000 0.582 75 L N -0.580 120.652 121.223 0.015 0.000 2.461 75 L HA 0.254 4.595 4.340 0.001 0.000 0.272 75 L C 1.077 178.073 176.870 0.209 0.000 1.197 75 L CA 0.416 55.297 54.840 0.068 0.000 0.836 75 L CB 0.448 42.594 42.059 0.146 0.000 1.105 75 L HN 0.385 nan 8.230 nan 0.000 0.477 76 K N 1.030 121.687 120.400 0.429 0.000 2.245 76 K HA 0.167 4.487 4.320 0.001 0.000 0.234 76 K C 0.553 177.231 176.600 0.131 0.000 1.021 76 K CA -0.817 55.613 56.287 0.238 0.000 0.898 76 K CB 1.363 33.976 32.500 0.187 0.000 1.163 76 K HN 0.355 nan 8.250 nan 0.000 0.459 77 E N 1.928 122.153 120.200 0.042 0.000 2.085 77 E HA -0.239 4.111 4.350 0.001 0.000 0.194 77 E C 1.592 178.174 176.600 -0.031 0.000 0.994 77 E CA 2.021 58.425 56.400 0.007 0.000 0.801 77 E CB -0.012 29.685 29.700 -0.006 0.000 0.743 77 E HN 0.632 nan 8.360 nan 0.000 0.453 78 E N -0.711 119.427 120.200 -0.104 0.000 2.118 78 E HA -0.283 4.068 4.350 0.001 0.000 0.195 78 E C 1.820 178.306 176.600 -0.191 0.000 0.992 78 E CA 1.737 58.028 56.400 -0.181 0.000 0.804 78 E CB -0.688 28.845 29.700 -0.278 0.000 0.741 78 E HN 0.562 nan 8.360 nan 0.000 0.458 79 H N 0.859 119.934 119.070 0.008 0.000 2.395 79 H HA 0.089 4.646 4.556 0.001 0.000 0.299 79 H C 2.314 177.647 175.328 0.007 0.000 1.070 79 H CA 1.365 57.419 56.048 0.011 0.000 1.356 79 H CB 0.005 29.778 29.762 0.019 0.000 1.401 79 H HN 0.063 nan 8.280 nan 0.000 0.524 80 L N 0.253 121.541 121.223 0.109 0.000 2.093 80 L HA -0.187 4.153 4.340 0.001 0.000 0.208 80 L C 2.244 179.128 176.870 0.023 0.000 1.085 80 L CA 0.791 55.661 54.840 0.049 0.000 0.755 80 L CB -0.271 41.803 42.059 0.024 0.000 0.904 80 L HN 0.317 nan 8.230 nan 0.000 0.435 81 Q N 0.136 119.941 119.800 0.008 0.000 2.079 81 Q HA -0.166 4.175 4.340 0.001 0.000 0.200 81 Q C 2.285 178.287 176.000 0.005 0.000 0.974 81 Q CA 1.757 57.558 55.803 -0.003 0.000 0.840 81 Q CB -0.375 28.352 28.738 -0.019 0.000 0.898 81 Q HN 0.656 nan 8.270 nan 0.000 0.430 82 M N -1.412 118.195 119.600 0.012 0.000 2.213 82 M HA -0.073 4.408 4.480 0.001 0.000 0.263 82 M C 2.012 178.332 176.300 0.033 0.000 1.062 82 M CA 1.465 56.779 55.300 0.023 0.000 1.105 82 M CB -0.591 32.028 32.600 0.032 0.000 1.385 82 M HN 0.019 nan 8.290 nan 0.000 0.417 83 L N 0.366 121.614 121.223 0.042 0.000 2.056 83 L HA -0.116 4.224 4.340 0.001 0.000 0.207 83 L C 3.034 179.920 176.870 0.027 0.000 1.078 83 L CA 1.299 56.163 54.840 0.040 0.000 0.749 83 L CB -0.594 41.489 42.059 0.039 0.000 0.901 83 L HN 0.368 nan 8.230 nan 0.000 0.433 84 R N -0.189 120.320 120.500 0.015 0.000 2.091 84 R HA -0.214 4.126 4.340 0.001 0.000 0.238 84 R C 2.152 178.457 176.300 0.008 0.000 1.136 84 R CA 1.406 57.509 56.100 0.005 0.000 0.959 84 R CB -0.290 30.007 30.300 -0.004 0.000 0.856 84 R HN 0.265 nan 8.270 nan 0.000 0.437 85 E N 0.934 121.141 120.200 0.011 0.000 2.072 85 E HA -0.140 4.210 4.350 0.001 0.000 0.191 85 E C 1.793 178.404 176.600 0.019 0.000 0.985 85 E CA 0.629 57.035 56.400 0.011 0.000 0.801 85 E CB -0.235 29.470 29.700 0.008 0.000 0.750 85 E HN 0.065 nan 8.360 nan 0.000 0.452 86 L N 0.561 121.800 121.223 0.027 0.000 2.042 86 L HA -0.165 4.175 4.340 0.001 0.000 0.210 86 L C 2.106 179.002 176.870 0.043 0.000 1.076 86 L CA 2.330 57.192 54.840 0.037 0.000 0.749 86 L CB -0.897 41.190 42.059 0.047 0.000 0.893 86 L HN 0.225 nan 8.230 nan 0.000 0.432 87 S N -1.714 114.011 115.700 0.041 0.000 2.547 87 S HA -0.129 4.341 4.470 0.001 0.000 0.235 87 S C 1.780 176.401 174.600 0.035 0.000 0.980 87 S CA 0.566 58.794 58.200 0.047 0.000 0.941 87 S CB -0.616 62.602 63.200 0.030 0.000 0.763 87 S HN 0.545 nan 8.310 nan 0.000 0.532 88 K N 0.793 121.207 120.400 0.025 0.000 2.288 88 K HA 0.039 4.360 4.320 0.001 0.000 0.201 88 K C 1.774 178.392 176.600 0.029 0.000 1.048 88 K CA 1.253 57.553 56.287 0.020 0.000 0.956 88 K CB -0.011 32.496 32.500 0.012 0.000 0.746 88 K HN 0.609 nan 8.250 nan 0.000 0.461 89 E N 0.197 120.419 120.200 0.036 0.000 2.330 89 E HA 0.007 4.357 4.350 0.001 0.000 0.200 89 E C 0.366 176.998 176.600 0.052 0.000 0.922 89 E CA 0.172 56.595 56.400 0.038 0.000 0.935 89 E CB 1.052 30.771 29.700 0.031 0.000 0.917 89 E HN 0.054 nan 8.360 nan 0.000 0.491 90 V N -1.367 118.588 119.914 0.068 0.000 3.130 90 V HA 0.547 4.667 4.120 0.001 0.000 0.310 90 V C -2.991 173.179 176.094 0.127 0.000 1.158 90 V CA -2.921 59.430 62.300 0.084 0.000 1.029 90 V CB 2.145 34.016 31.823 0.080 0.000 1.057 90 V HN -0.179 nan 8.190 nan 0.000 0.436 91 P HA 0.443 nan 4.420 nan 0.000 0.279 91 P C -0.946 176.501 177.300 0.244 0.000 1.239 91 P CA -0.131 63.131 63.100 0.270 0.000 0.789 91 P CB 1.548 33.350 31.700 0.171 0.000 0.933 92 V N 3.672 123.781 119.914 0.325 0.000 2.709 92 V HA 0.315 4.436 4.120 0.001 0.000 0.308 92 V C -0.080 176.197 176.094 0.306 0.000 1.062 92 V CA -0.769 61.677 62.300 0.244 0.000 0.901 92 V CB 2.537 34.452 31.823 0.154 0.000 1.003 92 V HN 0.234 nan 8.190 nan 0.000 0.425 93 V N 4.361 124.430 119.914 0.259 0.000 2.350 93 V HA 0.470 4.591 4.120 0.001 0.000 0.285 93 V C -0.282 175.931 176.094 0.199 0.000 1.014 93 V CA -0.432 62.021 62.300 0.255 0.000 0.831 93 V CB 1.528 33.545 31.823 0.324 0.000 1.000 93 V HN 0.866 nan 8.190 nan 0.000 0.433 94 Q N 3.786 123.638 119.800 0.088 0.000 2.322 94 Q HA 0.814 5.154 4.340 0.001 0.000 0.265 94 Q C -1.001 174.900 176.000 -0.164 0.000 0.985 94 Q CA -0.429 55.371 55.803 -0.006 0.000 0.849 94 Q CB 2.093 30.808 28.738 -0.038 0.000 1.274 94 Q HN 0.871 nan 8.270 nan 0.000 0.449 95 A N 3.980 126.615 122.820 -0.308 0.000 2.547 95 A HA 0.456 4.777 4.320 0.001 0.000 0.297 95 A C -1.293 176.085 177.584 -0.343 0.000 1.056 95 A CA -0.493 51.224 52.037 -0.534 0.000 0.688 95 A CB 0.786 19.157 19.000 -1.049 0.000 1.282 95 A HN 0.715 nan 8.150 nan 0.000 0.400 96 Y N 0.903 120.989 120.300 -0.356 0.000 2.546 96 Y HA 0.200 4.750 4.550 0.000 0.000 0.287 96 Y C 0.904 176.637 175.900 -0.278 0.000 1.158 96 Y CA 0.318 58.257 58.100 -0.268 0.000 1.307 96 Y CB 0.321 38.672 38.460 -0.181 0.000 1.036 96 Y HN 0.662 nan 8.280 nan 0.000 0.532 97 N N -0.921 117.649 118.700 -0.217 0.000 2.503 97 N HA 0.061 4.802 4.740 0.001 0.000 0.287 97 N C -1.329 174.025 175.510 -0.261 0.000 1.096 97 N CA -0.207 52.753 53.050 -0.150 0.000 0.936 97 N CB 0.390 38.858 38.487 -0.032 0.000 1.570 97 N HN -0.142 nan 8.380 nan 0.000 0.504 98 F N 1.028 120.995 119.950 0.030 0.000 2.668 98 F HA 0.180 4.707 4.527 0.000 0.000 0.297 98 F C 1.430 177.353 175.800 0.205 0.000 1.124 98 F CA -0.274 57.606 58.000 -0.199 0.000 1.353 98 F CB 0.148 39.037 39.000 -0.186 0.000 0.992 98 F HN 0.282 nan 8.300 nan 0.000 0.524 99 S N -0.551 115.436 115.700 0.479 0.000 2.632 99 S HA 0.316 4.786 4.470 0.001 0.000 0.271 99 S C 1.346 176.135 174.600 0.315 0.000 1.260 99 S CA -0.805 57.605 58.200 0.349 0.000 1.010 99 S CB 1.252 64.637 63.200 0.309 0.000 0.965 99 S HN 0.034 nan 8.310 nan 0.000 0.534 100 I N 1.803 122.509 120.570 0.228 0.000 2.202 100 I HA 0.003 4.174 4.170 0.001 0.000 0.242 100 I C 2.699 178.901 176.117 0.142 0.000 1.091 100 I CA 1.717 63.118 61.300 0.168 0.000 1.368 100 I CB -2.410 35.668 38.000 0.131 0.000 1.058 100 I HN 0.920 nan 8.210 nan 0.000 0.410 101 G N 1.646 110.525 108.800 0.132 0.000 2.440 101 G HA2 -0.198 3.762 3.960 0.001 0.000 0.218 101 G HA3 -0.198 3.762 3.960 0.001 0.000 0.218 101 G C 1.690 176.523 174.900 -0.113 0.000 1.154 101 G CA 0.365 45.511 45.100 0.077 0.000 0.767 101 G HN 0.208 nan 8.290 nan 0.000 0.552 102 I N 1.376 121.758 120.570 -0.313 0.000 2.252 102 I HA -0.109 4.061 4.170 0.001 0.000 0.245 102 I C 2.280 178.377 176.117 -0.033 0.000 1.102 102 I CA 0.950 62.089 61.300 -0.270 0.000 1.385 102 I CB -0.813 37.029 38.000 -0.262 0.000 1.064 102 I HN 0.192 nan 8.210 nan 0.000 0.414 103 N N 0.512 119.255 118.700 0.072 0.000 2.270 103 N HA -0.093 4.648 4.740 0.001 0.000 0.181 103 N C 1.981 177.648 175.510 0.262 0.000 1.016 103 N CA 0.911 54.066 53.050 0.174 0.000 0.870 103 N CB 0.190 38.784 38.487 0.179 0.000 0.979 103 N HN 0.173 nan 8.380 nan 0.000 0.431 104 V N 1.992 122.043 119.914 0.228 0.000 2.307 104 V HA -0.159 3.961 4.120 0.001 0.000 0.245 104 V C 2.431 178.567 176.094 0.070 0.000 1.045 104 V CA 1.162 63.549 62.300 0.145 0.000 1.024 104 V CB -0.449 31.439 31.823 0.108 0.000 0.651 104 V HN 0.225 nan 8.190 nan 0.000 0.449 105 L N 0.509 121.747 121.223 0.025 0.000 2.141 105 L HA -0.190 4.150 4.340 0.001 0.000 0.209 105 L C 2.649 179.601 176.870 0.138 0.000 1.094 105 L CA 1.968 56.819 54.840 0.019 0.000 0.763 105 L CB -0.695 41.341 42.059 -0.039 0.000 0.908 105 L HN 0.465 nan 8.230 nan 0.000 0.437 106 K N 0.200 120.659 120.400 0.099 0.000 2.097 106 K HA -0.177 4.143 4.320 0.001 0.000 0.206 106 K C 2.150 178.814 176.600 0.106 0.000 1.049 106 K CA 0.972 57.318 56.287 0.098 0.000 0.933 106 K CB -0.097 32.443 32.500 0.066 0.000 0.717 106 K HN 0.171 nan 8.250 nan 0.000 0.442 107 R N 0.533 121.091 120.500 0.097 0.000 2.075 107 R HA -0.115 4.225 4.340 0.001 0.000 0.232 107 R C 2.245 178.602 176.300 0.095 0.000 1.126 107 R CA 1.280 57.415 56.100 0.058 0.000 0.963 107 R CB -1.478 28.812 30.300 -0.017 0.000 0.858 107 R HN 0.359 nan 8.270 nan 0.000 0.435 108 F N 1.886 121.819 119.950 -0.028 0.000 2.186 108 F HA -0.020 4.508 4.527 0.001 0.000 0.299 108 F C 1.931 177.721 175.800 -0.017 0.000 1.090 108 F CA 1.053 59.034 58.000 -0.031 0.000 1.307 108 F CB -0.190 38.798 39.000 -0.020 0.000 1.019 108 F HN -0.129 nan 8.300 nan 0.000 0.489 109 L N -0.470 120.941 121.223 0.313 0.000 2.156 109 L HA -0.175 4.166 4.340 0.001 0.000 0.208 109 L C 2.488 179.411 176.870 0.090 0.000 1.095 109 L CA 1.203 56.179 54.840 0.228 0.000 0.770 109 L CB -0.886 41.344 42.059 0.284 0.000 0.914 109 L HN 0.073 nan 8.230 nan 0.000 0.439 110 S N -0.375 115.359 115.700 0.057 0.000 2.370 110 S HA -0.164 4.307 4.470 0.001 0.000 0.226 110 S C 1.835 176.414 174.600 -0.036 0.000 1.033 110 S CA 1.186 59.396 58.200 0.018 0.000 1.011 110 S CB -0.183 63.023 63.200 0.009 0.000 0.852 110 S HN 0.417 nan 8.310 nan 0.000 0.457 111 E N 0.902 121.047 120.200 -0.092 0.000 2.076 111 E HA 0.046 4.396 4.350 0.001 0.000 0.190 111 E C 2.115 178.579 176.600 -0.226 0.000 0.979 111 E CA 0.381 56.688 56.400 -0.156 0.000 0.807 111 E CB -0.503 29.079 29.700 -0.195 0.000 0.761 111 E HN 0.352 nan 8.360 nan 0.000 0.454 112 L N 0.769 121.803 121.223 -0.316 0.000 2.083 112 L HA -0.080 4.260 4.340 0.001 0.000 0.209 112 L C 2.330 179.005 176.870 -0.326 0.000 1.083 112 L CA 1.091 55.671 54.840 -0.433 0.000 0.752 112 L CB -0.424 41.280 42.059 -0.593 0.000 0.899 112 L HN -0.047 nan 8.230 nan 0.000 0.433 113 V N -0.659 119.194 119.914 -0.100 0.000 2.626 113 V HA -0.281 3.839 4.120 0.001 0.000 0.252 113 V C 2.475 178.555 176.094 -0.023 0.000 1.067 113 V CA 1.827 64.159 62.300 0.053 0.000 1.081 113 V CB -0.370 31.554 31.823 0.169 0.000 0.686 113 V HN 0.554 nan 8.190 nan 0.000 0.468 114 K N -0.713 119.647 120.400 -0.067 0.000 2.097 114 K HA -0.083 4.237 4.320 0.001 0.000 0.205 114 K C 1.887 178.432 176.600 -0.091 0.000 1.050 114 K CA 1.526 57.776 56.287 -0.062 0.000 0.938 114 K CB -0.199 32.260 32.500 -0.069 0.000 0.718 114 K HN 0.434 nan 8.250 nan 0.000 0.442 115 V N 1.243 121.060 119.914 -0.162 0.000 2.788 115 V HA -0.063 4.057 4.120 0.001 0.000 0.251 115 V C 1.342 177.300 176.094 -0.227 0.000 1.068 115 V CA 1.068 63.256 62.300 -0.186 0.000 1.090 115 V CB -0.149 31.531 31.823 -0.239 0.000 0.710 115 V HN 0.245 nan 8.190 nan 0.000 0.467 116 L N 1.264 122.300 121.223 -0.311 0.000 3.084 116 L HA 0.234 4.575 4.340 0.001 0.000 0.238 116 L C 1.867 178.714 176.870 -0.038 0.000 1.327 116 L CA 0.041 54.619 54.840 -0.436 0.000 1.094 116 L CB -0.122 41.370 42.059 -0.945 0.000 1.477 116 L HN 0.437 nan 8.230 nan 0.000 0.514 117 E N 0.185 120.406 120.200 0.035 0.000 2.150 117 E HA -0.224 4.126 4.350 0.001 0.000 0.193 117 E C 0.725 177.428 176.600 0.172 0.000 0.985 117 E CA 1.449 57.909 56.400 0.099 0.000 0.814 117 E CB 0.046 29.780 29.700 0.057 0.000 0.752 117 E HN 0.558 nan 8.360 nan 0.000 0.466 118 D N -0.460 120.086 120.400 0.243 0.000 2.339 118 D HA -0.038 4.602 4.640 0.001 0.000 0.217 118 D C -0.414 176.100 176.300 0.356 0.000 1.050 118 D CA -0.221 53.931 54.000 0.253 0.000 0.856 118 D CB -0.378 40.540 40.800 0.197 0.000 0.922 118 D HN 0.158 nan 8.370 nan 0.000 0.518 119 W N 1.921 123.281 121.300 0.101 0.000 2.303 119 W HA 0.323 4.983 4.660 0.000 0.000 0.334 119 W C 0.544 177.133 176.519 0.117 0.000 1.197 119 W CA -0.884 56.538 57.345 0.129 0.000 1.262 119 W CB 0.458 30.046 29.460 0.213 0.000 1.153 119 W HN -0.221 nan 8.180 nan 0.000 0.596 120 D N 1.044 121.603 120.400 0.265 0.000 2.341 120 D HA 0.299 4.939 4.640 0.001 0.000 0.245 120 D C -0.603 175.779 176.300 0.137 0.000 1.106 120 D CA 0.111 54.203 54.000 0.153 0.000 0.905 120 D CB 1.455 42.304 40.800 0.081 0.000 1.202 120 D HN -0.059 nan 8.370 nan 0.000 0.426 121 V N 1.741 121.666 119.914 0.018 0.000 2.686 121 V HA 0.355 4.476 4.120 0.001 0.000 0.306 121 V C -0.119 175.916 176.094 -0.097 0.000 1.065 121 V CA -0.763 61.443 62.300 -0.156 0.000 0.894 121 V CB 2.245 33.877 31.823 -0.318 0.000 1.004 121 V HN 0.456 nan 8.190 nan 0.000 0.424 122 E N 3.769 123.915 120.200 -0.091 0.000 2.416 122 E HA 0.679 5.029 4.350 0.001 0.000 0.273 122 E C -1.513 175.083 176.600 -0.007 0.000 0.935 122 E CA -0.930 55.462 56.400 -0.012 0.000 0.784 122 E CB 3.369 33.131 29.700 0.103 0.000 1.301 122 E HN 0.491 nan 8.360 nan 0.000 0.454 123 I N 1.214 121.802 120.570 0.031 0.000 2.474 123 I HA 0.349 4.520 4.170 0.001 0.000 0.294 123 I C -0.840 175.356 176.117 0.131 0.000 1.005 123 I CA -1.069 60.272 61.300 0.069 0.000 1.113 123 I CB 1.994 40.034 38.000 0.066 0.000 1.289 123 I HN 0.128 nan 8.210 nan 0.000 0.436 124 V N 4.931 124.922 119.914 0.128 0.000 2.407 124 V HA 0.359 4.480 4.120 0.001 0.000 0.291 124 V C -0.528 175.594 176.094 0.048 0.000 1.018 124 V CA -0.585 61.785 62.300 0.117 0.000 0.842 124 V CB 1.440 33.314 31.823 0.085 0.000 0.996 124 V HN 0.842 nan 8.190 nan 0.000 0.426 125 E N 2.680 122.885 120.200 0.008 0.000 2.227 125 E HA 0.815 5.166 4.350 0.001 0.000 0.268 125 E C -0.883 175.654 176.600 -0.105 0.000 0.907 125 E CA -0.650 55.652 56.400 -0.163 0.000 0.786 125 E CB 2.106 31.688 29.700 -0.197 0.000 1.191 125 E HN 0.427 nan 8.360 nan 0.000 0.411 126 T N 2.073 116.491 114.554 -0.227 0.000 2.879 126 T HA 0.507 4.857 4.350 0.001 0.000 0.290 126 T C -1.236 173.266 174.700 -0.330 0.000 0.993 126 T CA -0.707 61.301 62.100 -0.153 0.000 0.975 126 T CB 0.611 69.402 68.868 -0.128 0.000 0.981 126 T HN 0.528 nan 8.240 nan 0.000 0.439 127 H N 0.141 119.169 119.070 -0.070 0.000 2.949 127 H HA 0.481 5.038 4.556 0.001 0.000 0.356 127 H C -0.065 175.226 175.328 -0.060 0.000 1.212 127 H CA -0.972 55.062 56.048 -0.022 0.000 1.136 127 H CB 0.800 30.526 29.762 -0.060 0.000 1.869 127 H HN 0.880 nan 8.280 nan 0.000 0.556 128 H N -0.747 118.402 119.070 0.133 0.000 2.913 128 H HA 0.034 4.591 4.556 0.001 0.000 0.365 128 H C 1.305 176.591 175.328 -0.071 0.000 1.155 128 H CA -0.024 56.043 56.048 0.031 0.000 1.417 128 H CB 0.966 30.804 29.762 0.126 0.000 1.386 128 H HN 0.751 nan 8.280 nan 0.000 0.614 129 R N 0.870 121.189 120.500 -0.303 0.000 2.159 129 R HA -0.139 4.201 4.340 0.001 0.000 0.237 129 R C 0.465 176.494 176.300 -0.450 0.000 1.131 129 R CA 1.824 57.648 56.100 -0.460 0.000 0.982 129 R CB -0.442 29.490 30.300 -0.614 0.000 0.868 129 R HN 0.548 nan 8.270 nan 0.000 0.453 130 F N 1.450 121.405 119.950 0.009 0.000 2.797 130 F HA 0.257 4.784 4.527 0.000 0.000 0.302 130 F C 0.813 176.554 175.800 -0.099 0.000 1.130 130 F CA -0.515 57.503 58.000 0.030 0.000 1.387 130 F CB -0.130 39.001 39.000 0.218 0.000 1.107 130 F HN -0.103 nan 8.300 nan 0.000 0.577 131 K N 2.103 122.316 120.400 -0.312 0.000 2.447 131 K HA -0.002 4.318 4.320 0.001 0.000 0.281 131 K C 0.928 177.463 176.600 -0.107 0.000 1.031 131 K CA 0.053 56.188 56.287 -0.253 0.000 1.019 131 K CB 0.591 32.839 32.500 -0.420 0.000 0.918 131 K HN 0.190 nan 8.250 nan 0.000 0.476 132 K N 2.012 122.383 120.400 -0.047 0.000 2.228 132 K HA -0.061 4.260 4.320 0.001 0.000 0.202 132 K C 0.091 176.648 176.600 -0.072 0.000 1.051 132 K CA 0.852 57.116 56.287 -0.039 0.000 0.960 132 K CB 0.082 32.571 32.500 -0.017 0.000 0.743 132 K HN 0.712 nan 8.250 nan 0.000 0.458 133 D N 0.397 120.730 120.400 -0.111 0.000 2.168 133 D HA 0.407 5.047 4.640 0.001 0.000 0.246 133 D C -0.920 175.298 176.300 -0.137 0.000 1.050 133 D CA -0.600 53.326 54.000 -0.125 0.000 0.857 133 D CB 1.813 42.517 40.800 -0.159 0.000 1.169 133 D HN -0.024 nan 8.370 nan 0.000 0.453 134 A N 2.854 125.613 122.820 -0.101 0.000 2.455 134 A HA 0.645 4.966 4.320 0.001 0.000 0.300 134 A C -2.553 174.993 177.584 -0.063 0.000 1.040 134 A CA -1.137 50.850 52.037 -0.084 0.000 0.697 134 A CB 1.139 20.102 19.000 -0.061 0.000 1.265 134 A HN 0.602 nan 8.150 nan 0.000 0.407 135 P HA 0.315 nan 4.420 nan 0.000 0.272 135 P C 0.383 177.638 177.300 -0.075 0.000 1.230 135 P CA -0.072 63.004 63.100 -0.041 0.000 0.788 135 P CB 0.661 32.353 31.700 -0.014 0.000 0.949 136 S N -0.251 115.411 115.700 -0.063 0.000 2.569 136 S HA 0.097 4.567 4.470 0.001 0.000 0.274 136 S C 1.697 176.236 174.600 -0.102 0.000 1.353 136 S CA 0.054 58.177 58.200 -0.128 0.000 1.023 136 S CB -0.070 63.136 63.200 0.011 0.000 0.876 136 S HN 0.678 nan 8.310 nan 0.000 0.540 137 G N 0.828 109.476 108.800 -0.253 0.000 2.418 137 G HA2 -0.156 3.805 3.960 0.001 0.000 0.217 137 G HA3 -0.156 3.805 3.960 0.001 0.000 0.217 137 G C 1.290 176.210 174.900 0.033 0.000 1.158 137 G CA 1.142 46.059 45.100 -0.304 0.000 0.771 137 G HN 0.759 nan 8.290 nan 0.000 0.545 138 T N 1.603 116.147 114.554 -0.016 0.000 2.746 138 T HA 0.001 4.351 4.350 0.001 0.000 0.267 138 T C 2.810 177.434 174.700 -0.126 0.000 1.039 138 T CA 1.495 63.522 62.100 -0.121 0.000 1.142 138 T CB -0.350 68.301 68.868 -0.361 0.000 0.866 138 T HN 0.383 nan 8.240 nan 0.000 0.444 139 A N 1.651 124.501 122.820 0.051 0.000 1.902 139 A HA -0.055 4.265 4.320 0.001 0.000 0.217 139 A C 2.234 179.858 177.584 0.065 0.000 1.181 139 A CA 1.122 53.238 52.037 0.132 0.000 0.623 139 A CB -0.635 18.488 19.000 0.206 0.000 0.818 139 A HN 0.423 nan 8.150 nan 0.000 0.443 140 I N -0.769 119.842 120.570 0.069 0.000 2.226 140 I HA -0.195 3.976 4.170 0.001 0.000 0.245 140 I C 2.432 178.586 176.117 0.062 0.000 1.100 140 I CA 1.130 62.475 61.300 0.075 0.000 1.374 140 I CB -1.233 36.847 38.000 0.134 0.000 1.057 140 I HN 0.293 nan 8.210 nan 0.000 0.413 141 L N 0.852 122.115 121.223 0.067 0.000 2.017 141 L HA -0.161 4.180 4.340 0.001 0.000 0.208 141 L C 2.460 179.334 176.870 0.008 0.000 1.073 141 L CA 1.744 56.597 54.840 0.021 0.000 0.745 141 L CB -0.700 41.363 42.059 0.007 0.000 0.894 141 L HN 0.112 nan 8.230 nan 0.000 0.432 142 L N -1.108 120.116 121.223 0.003 0.000 2.046 142 L HA -0.220 4.120 4.340 0.001 0.000 0.208 142 L C 2.478 179.367 176.870 0.031 0.000 1.077 142 L CA 1.330 56.181 54.840 0.019 0.000 0.747 142 L CB -0.614 41.458 42.059 0.022 0.000 0.896 142 L HN 0.338 nan 8.230 nan 0.000 0.432 143 E N -0.336 119.879 120.200 0.026 0.000 2.085 143 E HA -0.250 4.101 4.350 0.001 0.000 0.194 143 E C 2.350 178.962 176.600 0.019 0.000 0.994 143 E CA 1.632 58.043 56.400 0.018 0.000 0.801 143 E CB -0.098 29.611 29.700 0.015 0.000 0.743 143 E HN 0.389 nan 8.360 nan 0.000 0.453 144 S N 0.494 116.203 115.700 0.016 0.000 2.402 144 S HA -0.106 4.364 4.470 0.001 0.000 0.229 144 S C 2.113 176.722 174.600 0.015 0.000 1.021 144 S CA 1.045 59.251 58.200 0.009 0.000 0.974 144 S CB -0.054 63.144 63.200 -0.003 0.000 0.800 144 S HN 0.288 nan 8.310 nan 0.000 0.484 145 A N 1.337 124.172 122.820 0.025 0.000 1.969 145 A HA 0.165 4.486 4.320 0.001 0.000 0.218 145 A C 2.147 179.762 177.584 0.051 0.000 1.169 145 A CA 1.261 53.322 52.037 0.039 0.000 0.635 145 A CB -0.714 18.320 19.000 0.057 0.000 0.810 145 A HN 0.597 nan 8.150 nan 0.000 0.445 146 L N -1.138 120.118 121.223 0.055 0.000 2.465 146 L HA 0.097 4.438 4.340 0.001 0.000 0.224 146 L C 1.784 178.681 176.870 0.045 0.000 1.145 146 L CA 0.634 55.513 54.840 0.065 0.000 0.834 146 L CB -0.392 41.697 42.059 0.051 0.000 0.944 146 L HN 0.569 nan 8.230 nan 0.000 0.451 147 G N 0.964 109.782 108.800 0.029 0.000 2.153 147 G HA2 -0.296 3.664 3.960 0.001 0.000 0.252 147 G HA3 -0.296 3.664 3.960 0.001 0.000 0.252 147 G C 0.134 175.045 174.900 0.019 0.000 0.994 147 G CA 0.753 45.865 45.100 0.020 0.000 0.698 147 G HN 0.543 nan 8.290 nan 0.000 0.521 148 K N -1.813 118.597 120.400 0.017 0.000 2.597 148 K HA 0.673 4.994 4.320 0.001 0.000 0.282 148 K C -0.705 175.899 176.600 0.006 0.000 0.975 148 K CA -0.835 55.460 56.287 0.013 0.000 0.867 148 K CB 0.785 33.297 32.500 0.019 0.000 1.465 148 K HN 0.085 nan 8.250 nan 0.000 0.417 149 S N 0.756 116.457 115.700 0.003 0.000 2.565 149 S HA 0.466 4.937 4.470 0.001 0.000 0.274 149 S C -0.308 174.286 174.600 -0.011 0.000 1.309 149 S CA -0.588 57.609 58.200 -0.005 0.000 1.043 149 S CB 0.919 64.116 63.200 -0.006 0.000 0.939 149 S HN 0.512 nan 8.310 nan 0.000 0.504 150 V N 1.436 121.336 119.914 -0.023 0.000 3.078 150 V HA 0.718 4.838 4.120 0.001 0.000 0.311 150 V C -3.098 172.960 176.094 -0.061 0.000 1.138 150 V CA -2.958 59.320 62.300 -0.036 0.000 1.007 150 V CB 1.212 33.007 31.823 -0.047 0.000 1.045 150 V HN 0.542 nan 8.190 nan 0.000 0.432 151 P HA 0.413 nan 4.420 nan 0.000 0.267 151 P C -0.757 176.392 177.300 -0.253 0.000 1.209 151 P CA 0.459 63.454 63.100 -0.174 0.000 0.763 151 P CB 0.146 31.760 31.700 -0.144 0.000 0.816 152 I N 4.089 124.480 120.570 -0.298 0.000 2.404 152 I HA 0.287 4.458 4.170 0.001 0.000 0.293 152 I C 0.354 176.246 176.117 -0.375 0.000 0.992 152 I CA -0.697 60.464 61.300 -0.232 0.000 1.149 152 I CB 1.191 39.143 38.000 -0.080 0.000 1.315 152 I HN 0.312 nan 8.210 nan 0.000 0.446 153 H N 4.490 123.568 119.070 0.013 0.000 2.511 153 H HA 0.403 4.960 4.556 0.000 0.000 0.328 153 H C -0.857 174.471 175.328 0.001 0.000 1.044 153 H CA -0.602 55.447 56.048 0.003 0.000 1.212 153 H CB 1.870 31.632 29.762 0.000 0.000 1.428 153 H HN 0.417 nan 8.280 nan 0.000 0.483 154 S N 4.346 120.098 115.700 0.086 0.000 2.498 154 S HA 0.281 4.751 4.470 0.001 0.000 0.324 154 S C 0.007 174.625 174.600 0.029 0.000 1.071 154 S CA -0.726 57.500 58.200 0.044 0.000 1.113 154 S CB 0.445 63.652 63.200 0.011 0.000 0.976 154 S HN 0.266 nan 8.310 nan 0.000 0.462 155 L N 3.692 124.927 121.223 0.020 0.000 2.307 155 L HA 0.525 4.866 4.340 0.001 0.000 0.282 155 L C 0.615 177.475 176.870 -0.017 0.000 1.051 155 L CA -0.085 54.752 54.840 -0.005 0.000 0.804 155 L CB 0.424 42.474 42.059 -0.015 0.000 1.197 155 L HN 0.371 nan 8.230 nan 0.000 0.431 156 R N 3.167 123.641 120.500 -0.043 0.000 2.363 156 R HA 0.571 4.912 4.340 0.001 0.000 0.297 156 R C -1.455 174.787 176.300 -0.096 0.000 1.208 156 R CA -0.374 55.679 56.100 -0.079 0.000 1.121 156 R CB 1.308 31.547 30.300 -0.101 0.000 1.124 156 R HN 0.327 nan 8.270 nan 0.000 0.561 157 V N 1.180 121.046 119.914 -0.080 0.000 2.577 157 V HA 0.536 4.656 4.120 0.001 0.000 0.303 157 V C 0.924 176.981 176.094 -0.061 0.000 1.042 157 V CA 0.043 62.299 62.300 -0.073 0.000 0.872 157 V CB 1.842 33.636 31.823 -0.048 0.000 0.998 157 V HN 0.955 nan 8.190 nan 0.000 0.423 158 G N 4.852 113.600 108.800 -0.087 0.000 2.634 158 G HA2 -0.182 3.778 3.960 0.001 0.000 0.309 158 G HA3 -0.182 3.778 3.960 0.001 0.000 0.309 158 G C 0.862 175.762 174.900 -0.000 0.000 1.265 158 G CA 0.435 45.503 45.100 -0.053 0.000 0.998 158 G HN 1.763 nan 8.290 nan 0.000 0.551 159 G N -0.989 107.845 108.800 0.057 0.000 3.707 159 G HA2 0.498 4.459 3.960 0.001 0.000 0.286 159 G HA3 0.498 4.459 3.960 0.001 0.000 0.286 159 G C 0.287 175.262 174.900 0.124 0.000 1.112 159 G CA 0.748 45.920 45.100 0.120 0.000 0.861 159 G HN 1.117 nan 8.290 nan 0.000 0.534 160 V N 1.909 121.891 119.914 0.114 0.000 2.452 160 V HA 0.017 4.138 4.120 0.001 0.000 0.286 160 V C -0.704 175.474 176.094 0.140 0.000 0.995 160 V CA -0.530 61.814 62.300 0.073 0.000 1.116 160 V CB 1.422 33.247 31.823 0.003 0.000 0.954 160 V HN 0.170 nan 8.190 nan 0.000 0.473 161 P HA -0.004 nan 4.420 nan 0.000 0.215 161 P C 0.620 178.076 177.300 0.261 0.000 1.153 161 P CA 1.460 64.683 63.100 0.205 0.000 0.853 161 P CB 0.173 31.956 31.700 0.139 0.000 0.788 162 G N -0.656 108.169 108.800 0.042 0.000 1.834 162 G HA2 0.194 4.154 3.960 0.001 0.000 0.247 162 G HA3 0.194 4.154 3.960 0.001 0.000 0.247 162 G C -2.122 172.712 174.900 -0.111 0.000 1.691 162 G CA -0.618 44.349 45.100 -0.222 0.000 0.922 162 G HN -0.215 nan 8.290 nan 0.000 0.682 163 D N 0.954 121.167 120.400 -0.312 0.000 2.350 163 D HA 0.653 5.293 4.640 0.001 0.000 0.245 163 D C -0.514 175.624 176.300 -0.269 0.000 1.036 163 D CA -0.064 53.856 54.000 -0.132 0.000 0.848 163 D CB 1.629 42.359 40.800 -0.117 0.000 1.307 163 D HN 0.464 nan 8.370 nan 0.000 0.469 164 H N -0.902 118.231 119.070 0.106 0.000 2.667 164 H HA 0.598 5.154 4.556 0.000 0.000 0.353 164 H C -0.878 174.520 175.328 0.116 0.000 1.072 164 H CA -0.770 55.352 56.048 0.125 0.000 1.214 164 H CB 1.759 31.619 29.762 0.162 0.000 1.600 164 H HN -0.050 nan 8.280 nan 0.000 0.527 165 V N 3.644 123.670 119.914 0.187 0.000 2.483 165 V HA 0.324 4.444 4.120 0.001 0.000 0.297 165 V C -0.523 175.652 176.094 0.135 0.000 1.027 165 V CA -0.867 61.521 62.300 0.147 0.000 0.855 165 V CB 1.849 33.731 31.823 0.098 0.000 0.995 165 V HN 0.524 nan 8.190 nan 0.000 0.424 166 V N 5.339 125.336 119.914 0.138 0.000 2.370 166 V HA 0.452 4.572 4.120 0.001 0.000 0.279 166 V C -0.059 176.074 176.094 0.066 0.000 1.029 166 V CA -0.591 61.744 62.300 0.058 0.000 0.870 166 V CB 1.625 33.490 31.823 0.070 0.000 0.984 166 V HN 0.613 nan 8.190 nan 0.000 0.451 167 V N 5.824 125.723 119.914 -0.025 0.000 2.370 167 V HA 0.497 4.617 4.120 0.001 0.000 0.283 167 V C -0.511 175.561 176.094 -0.038 0.000 1.023 167 V CA -0.361 61.977 62.300 0.063 0.000 0.857 167 V CB 1.044 32.912 31.823 0.074 0.000 0.985 167 V HN 0.645 nan 8.190 nan 0.000 0.443 168 F N 2.561 122.637 119.950 0.210 0.000 2.443 168 F HA 0.809 5.336 4.527 0.001 0.000 0.335 168 F C 0.791 176.861 175.800 0.449 0.000 1.104 168 F CA -0.443 57.754 58.000 0.327 0.000 1.013 168 F CB 2.144 41.318 39.000 0.289 0.000 1.136 168 F HN 0.568 nan 8.300 nan 0.000 0.470 169 G N 2.260 111.385 108.800 0.541 0.000 2.701 169 G HA2 0.457 4.417 3.960 0.001 0.000 0.300 169 G HA3 0.457 4.417 3.960 0.001 0.000 0.300 169 G C -1.748 173.022 174.900 -0.215 0.000 1.410 169 G CA -0.552 44.651 45.100 0.171 0.000 1.014 169 G HN 0.456 nan 8.290 nan 0.000 0.509 170 N N 0.426 118.706 118.700 -0.700 0.000 2.619 170 N HA 0.424 5.165 4.740 0.001 0.000 0.294 170 N C 1.686 176.950 175.510 -0.410 0.000 1.279 170 N CA -1.180 51.378 53.050 -0.820 0.000 0.867 170 N CB 1.527 39.116 38.487 -1.497 0.000 1.329 170 N HN 0.160 nan 8.380 nan 0.000 0.557 171 I N -0.089 120.295 120.570 -0.310 0.000 2.361 171 I HA -0.078 4.092 4.170 0.001 0.000 0.251 171 I C 1.639 177.664 176.117 -0.153 0.000 1.133 171 I CA 1.511 62.703 61.300 -0.179 0.000 1.413 171 I CB -1.289 36.635 38.000 -0.126 0.000 1.073 171 I HN 0.647 nan 8.210 nan 0.000 0.424 172 G N 0.488 109.177 108.800 -0.184 0.000 3.062 172 G HA2 0.166 4.126 3.960 0.001 0.000 0.228 172 G HA3 0.166 4.126 3.960 0.001 0.000 0.228 172 G C 0.221 175.063 174.900 -0.097 0.000 1.094 172 G CA -0.043 44.990 45.100 -0.112 0.000 0.782 172 G HN 0.531 nan 8.290 nan 0.000 0.541 173 E N -0.590 119.508 120.200 -0.169 0.000 2.407 173 E HA 0.530 4.881 4.350 0.001 0.000 0.279 173 E C -1.371 175.199 176.600 -0.050 0.000 1.012 173 E CA -0.981 55.381 56.400 -0.063 0.000 0.800 173 E CB 1.135 30.868 29.700 0.055 0.000 1.276 173 E HN 0.062 nan 8.360 nan 0.000 0.452 174 T N -0.937 113.698 114.554 0.136 0.000 2.906 174 T HA 0.748 5.098 4.350 0.001 0.000 0.295 174 T C -0.519 174.386 174.700 0.340 0.000 1.061 174 T CA -0.766 61.492 62.100 0.263 0.000 1.000 174 T CB 0.955 69.924 68.868 0.168 0.000 1.103 174 T HN 0.482 nan 8.240 nan 0.000 0.486 175 I N 1.427 122.253 120.570 0.427 0.000 2.498 175 I HA 0.429 4.600 4.170 0.001 0.000 0.290 175 I C -0.498 175.827 176.117 0.348 0.000 1.032 175 I CA -0.773 60.720 61.300 0.321 0.000 1.073 175 I CB 2.256 40.382 38.000 0.211 0.000 1.251 175 I HN 0.721 nan 8.210 nan 0.000 0.426 176 E N 6.711 127.061 120.200 0.250 0.000 2.210 176 E HA 0.524 4.875 4.350 0.001 0.000 0.266 176 E C -1.203 175.522 176.600 0.209 0.000 0.883 176 E CA -0.801 55.737 56.400 0.231 0.000 0.761 176 E CB 2.783 32.578 29.700 0.157 0.000 1.156 176 E HN 0.294 nan 8.360 nan 0.000 0.412 177 I N 2.889 123.602 120.570 0.239 0.000 2.390 177 I HA 0.309 4.480 4.170 0.001 0.000 0.283 177 I C -0.181 176.031 176.117 0.158 0.000 1.016 177 I CA -0.539 60.876 61.300 0.192 0.000 1.151 177 I CB 0.840 39.006 38.000 0.277 0.000 1.293 177 I HN 0.433 nan 8.210 nan 0.000 0.458 178 K N 5.908 126.379 120.400 0.119 0.000 2.270 178 K HA 0.418 4.738 4.320 0.001 0.000 0.255 178 K C -1.092 175.598 176.600 0.149 0.000 0.936 178 K CA -0.541 55.822 56.287 0.126 0.000 0.809 178 K CB 1.969 34.518 32.500 0.082 0.000 1.131 178 K HN 0.634 nan 8.250 nan 0.000 0.427 179 H N 3.724 122.847 119.070 0.088 0.000 2.600 179 H HA 0.350 4.907 4.556 0.001 0.000 0.357 179 H C -1.549 173.837 175.328 0.097 0.000 1.106 179 H CA -0.767 55.332 56.048 0.085 0.000 1.193 179 H CB 1.652 31.479 29.762 0.107 0.000 1.594 179 H HN 0.680 nan 8.280 nan 0.000 0.526 180 R N 3.654 123.837 120.500 -0.528 0.000 2.439 180 R HA 0.580 4.921 4.340 0.001 0.000 0.310 180 R C -1.465 174.533 176.300 -0.502 0.000 0.955 180 R CA -0.734 55.154 56.100 -0.353 0.000 0.853 180 R CB 1.214 31.404 30.300 -0.182 0.000 1.171 180 R HN 0.592 nan 8.270 nan 0.000 0.449 181 A N 5.705 128.392 122.820 -0.221 0.000 2.350 181 A HA 0.250 4.571 4.320 0.001 0.000 0.293 181 A C 0.942 178.459 177.584 -0.111 0.000 1.231 181 A CA -0.539 51.419 52.037 -0.132 0.000 0.883 181 A CB -0.036 18.978 19.000 0.024 0.000 1.133 181 A HN 0.982 nan 8.150 nan 0.000 0.533 182 I N 1.840 122.334 120.570 -0.128 0.000 2.286 182 I HA -0.105 4.066 4.170 0.001 0.000 0.245 182 I C 1.342 177.419 176.117 -0.066 0.000 1.104 182 I CA 1.590 62.840 61.300 -0.084 0.000 1.397 182 I CB 0.000 37.955 38.000 -0.076 0.000 1.072 182 I HN 0.756 nan 8.210 nan 0.000 0.417 183 S N -1.202 114.439 115.700 -0.099 0.000 2.651 183 S HA 0.426 4.896 4.470 0.001 0.000 0.279 183 S C 0.439 174.958 174.600 -0.134 0.000 1.148 183 S CA -0.894 57.262 58.200 -0.073 0.000 0.837 183 S CB 1.900 65.068 63.200 -0.053 0.000 1.138 183 S HN -0.007 nan 8.310 nan 0.000 0.478 184 R N 0.020 120.508 120.500 -0.021 0.000 2.193 184 R HA -0.027 4.313 4.340 0.001 0.000 0.229 184 R C 1.609 177.895 176.300 -0.022 0.000 1.110 184 R CA 1.679 57.824 56.100 0.074 0.000 0.988 184 R CB -0.893 29.498 30.300 0.152 0.000 0.871 184 R HN 0.812 nan 8.270 nan 0.000 0.458 185 T N 0.141 114.657 114.554 -0.065 0.000 2.803 185 T HA -0.146 4.204 4.350 0.001 0.000 0.269 185 T C 1.777 176.429 174.700 -0.080 0.000 1.052 185 T CA 1.198 63.267 62.100 -0.051 0.000 1.136 185 T CB -0.228 68.616 68.868 -0.041 0.000 0.864 185 T HN 0.077 nan 8.240 nan 0.000 0.467 186 V N 0.834 120.628 119.914 -0.201 0.000 2.469 186 V HA -0.153 3.967 4.120 0.001 0.000 0.251 186 V C 1.918 177.950 176.094 -0.104 0.000 1.064 186 V CA 1.682 63.858 62.300 -0.207 0.000 1.066 186 V CB -0.670 30.965 31.823 -0.312 0.000 0.667 186 V HN 0.441 nan 8.190 nan 0.000 0.461 187 F N 0.696 120.704 119.950 0.096 0.000 2.206 187 F HA 0.130 4.658 4.527 0.002 0.000 0.298 187 F C 2.425 178.205 175.800 -0.034 0.000 1.090 187 F CA 0.986 59.055 58.000 0.114 0.000 1.323 187 F CB -1.448 37.645 39.000 0.154 0.000 1.028 187 F HN 0.198 nan 8.300 nan 0.000 0.492 188 A N 0.451 123.311 122.820 0.066 0.000 1.930 188 A HA -0.099 4.221 4.320 0.001 0.000 0.217 188 A C 2.284 179.900 177.584 0.053 0.000 1.175 188 A CA 1.371 53.389 52.037 -0.032 0.000 0.627 188 A CB -1.064 17.919 19.000 -0.029 0.000 0.815 188 A HN 0.363 nan 8.150 nan 0.000 0.443 189 I N -0.323 120.274 120.570 0.046 0.000 2.226 189 I HA -0.208 3.963 4.170 0.001 0.000 0.245 189 I C 2.702 178.863 176.117 0.073 0.000 1.100 189 I CA 1.111 62.434 61.300 0.037 0.000 1.374 189 I CB -0.614 37.407 38.000 0.034 0.000 1.057 189 I HN 0.408 nan 8.210 nan 0.000 0.413 190 G N 0.539 109.424 108.800 0.141 0.000 2.440 190 G HA2 -0.269 3.691 3.960 0.001 0.000 0.218 190 G HA3 -0.269 3.691 3.960 0.001 0.000 0.218 190 G C 1.861 176.755 174.900 -0.010 0.000 1.154 190 G CA 0.859 46.106 45.100 0.246 0.000 0.767 190 G HN 0.495 nan 8.290 nan 0.000 0.552 191 A N 0.370 123.018 122.820 -0.287 0.000 1.933 191 A HA 0.038 4.359 4.320 0.001 0.000 0.218 191 A C 2.358 179.932 177.584 -0.016 0.000 1.175 191 A CA 1.751 53.546 52.037 -0.402 0.000 0.628 191 A CB -0.427 18.421 19.000 -0.252 0.000 0.814 191 A HN 0.481 nan 8.150 nan 0.000 0.444 192 L N -0.159 121.059 121.223 -0.009 0.000 2.046 192 L HA -0.122 4.218 4.340 0.001 0.000 0.208 192 L C 2.166 178.919 176.870 -0.195 0.000 1.077 192 L CA 2.263 56.891 54.840 -0.354 0.000 0.747 192 L CB -0.570 41.126 42.059 -0.604 0.000 0.896 192 L HN 0.342 nan 8.230 nan 0.000 0.432 193 K N -0.452 119.925 120.400 -0.038 0.000 2.063 193 K HA -0.134 4.186 4.320 0.001 0.000 0.208 193 K C 2.082 178.753 176.600 0.118 0.000 1.048 193 K CA 1.431 57.740 56.287 0.037 0.000 0.928 193 K CB -0.419 32.162 32.500 0.135 0.000 0.713 193 K HN 0.503 nan 8.250 nan 0.000 0.442 194 A N 1.389 124.328 122.820 0.198 0.000 1.898 194 A HA -0.080 4.241 4.320 0.001 0.000 0.216 194 A C 2.358 180.055 177.584 0.188 0.000 1.181 194 A CA 1.716 53.907 52.037 0.257 0.000 0.620 194 A CB -0.625 18.556 19.000 0.303 0.000 0.819 194 A HN 0.331 nan 8.150 nan 0.000 0.442 195 A N -0.106 122.763 122.820 0.082 0.000 1.902 195 A HA -0.164 4.157 4.320 0.001 0.000 0.217 195 A C 1.952 179.503 177.584 -0.056 0.000 1.181 195 A CA 1.563 53.619 52.037 0.032 0.000 0.623 195 A CB -0.484 18.544 19.000 0.047 0.000 0.818 195 A HN 0.595 nan 8.150 nan 0.000 0.443 196 E N -1.217 118.933 120.200 -0.083 0.000 2.072 196 E HA -0.182 4.168 4.350 0.001 0.000 0.191 196 E C 1.821 178.420 176.600 -0.001 0.000 0.985 196 E CA 1.264 57.620 56.400 -0.074 0.000 0.801 196 E CB -0.352 29.294 29.700 -0.090 0.000 0.750 196 E HN 0.725 nan 8.360 nan 0.000 0.452 197 F N 1.846 121.747 119.950 -0.081 0.000 2.095 197 F HA -0.209 4.318 4.527 0.000 0.000 0.298 197 F C 2.074 177.786 175.800 -0.146 0.000 1.104 197 F CA 1.336 59.286 58.000 -0.082 0.000 1.232 197 F CB -0.197 38.763 39.000 -0.067 0.000 0.987 197 F HN -0.105 nan 8.300 nan 0.000 0.475 198 L N 0.081 121.279 121.223 -0.041 0.000 2.141 198 L HA -0.093 4.247 4.340 0.001 0.000 0.209 198 L C 0.726 177.431 176.870 -0.274 0.000 1.094 198 L CA -0.016 54.722 54.840 -0.169 0.000 0.763 198 L CB -0.602 41.471 42.059 0.023 0.000 0.908 198 L HN -0.162 nan 8.230 nan 0.000 0.437 199 V N 1.233 120.939 119.914 -0.347 0.000 2.509 199 V HA 0.103 4.223 4.120 0.001 0.000 0.297 199 V C 1.354 177.244 176.094 -0.340 0.000 1.014 199 V CA 1.207 63.235 62.300 -0.453 0.000 1.127 199 V CB 0.097 31.374 31.823 -0.909 0.000 0.925 199 V HN 0.657 nan 8.190 nan 0.000 0.480 200 G N 3.913 112.604 108.800 -0.183 0.000 2.205 200 G HA2 -0.217 3.744 3.960 0.001 0.000 0.261 200 G HA3 -0.217 3.744 3.960 0.001 0.000 0.261 200 G C 0.369 175.200 174.900 -0.115 0.000 0.980 200 G CA -0.001 45.044 45.100 -0.091 0.000 0.632 200 G HN 0.542 nan 8.290 nan 0.000 0.533 201 K N 1.294 121.575 120.400 -0.199 0.000 2.258 201 K HA 0.308 4.628 4.320 0.001 0.000 0.264 201 K C 0.217 176.792 176.600 -0.043 0.000 1.007 201 K CA -0.448 55.707 56.287 -0.219 0.000 0.941 201 K CB 0.432 32.636 32.500 -0.494 0.000 0.966 201 K HN 0.209 nan 8.250 nan 0.000 0.480 202 D N 2.239 122.667 120.400 0.048 0.000 2.382 202 D HA 0.123 4.764 4.640 0.001 0.000 0.240 202 D C -2.156 174.272 176.300 0.214 0.000 1.146 202 D CA -1.337 52.732 54.000 0.116 0.000 0.897 202 D CB 0.110 40.983 40.800 0.123 0.000 1.197 202 D HN 0.124 nan 8.370 nan 0.000 0.432 203 P HA 0.263 nan 4.420 nan 0.000 0.266 203 P C 0.048 177.426 177.300 0.130 0.000 1.193 203 P CA 0.255 63.445 63.100 0.150 0.000 0.770 203 P CB 0.554 32.302 31.700 0.080 0.000 0.836 204 G N 1.107 109.965 108.800 0.096 0.000 2.368 204 G HA2 0.252 4.213 3.960 0.001 0.000 0.302 204 G HA3 0.252 4.213 3.960 0.001 0.000 0.302 204 G C -1.627 173.183 174.900 -0.149 0.000 1.329 204 G CA -0.880 44.151 45.100 -0.115 0.000 0.935 204 G HN 0.292 nan 8.290 nan 0.000 0.590 205 M N 0.434 119.885 119.600 -0.248 0.000 2.157 205 M HA 0.498 4.978 4.480 0.001 0.000 0.354 205 M C -1.177 174.945 176.300 -0.298 0.000 1.170 205 M CA -0.309 54.911 55.300 -0.133 0.000 1.060 205 M CB 0.790 33.343 32.600 -0.079 0.000 1.615 205 M HN 0.496 nan 8.290 nan 0.000 0.460 206 Y N 0.126 120.485 120.300 0.099 0.000 2.429 206 Y HA 0.391 4.941 4.550 0.001 0.000 0.342 206 Y C 0.770 176.681 175.900 0.019 0.000 1.004 206 Y CA -0.867 57.290 58.100 0.094 0.000 1.075 206 Y CB 1.617 40.217 38.460 0.233 0.000 1.214 206 Y HN 0.699 nan 8.280 nan 0.000 0.455 207 S N 1.817 117.579 115.700 0.104 0.000 2.584 207 S HA 0.121 4.592 4.470 0.001 0.000 0.273 207 S C 0.610 175.209 174.600 -0.001 0.000 1.311 207 S CA -0.591 57.629 58.200 0.033 0.000 1.034 207 S CB 0.515 63.719 63.200 0.007 0.000 0.939 207 S HN 0.684 nan 8.310 nan 0.000 0.513 208 F N 1.933 121.784 119.950 -0.165 0.000 2.269 208 F HA 0.015 4.542 4.527 0.000 0.000 0.301 208 F C 1.914 177.543 175.800 -0.285 0.000 1.082 208 F CA 1.407 59.279 58.000 -0.214 0.000 1.360 208 F CB -0.649 38.203 39.000 -0.247 0.000 1.041 208 F HN 0.766 nan 8.300 nan 0.000 0.512 209 E N 0.169 120.210 120.200 -0.264 0.000 2.118 209 E HA -0.268 4.082 4.350 0.001 0.000 0.195 209 E C 2.144 178.541 176.600 -0.338 0.000 0.992 209 E CA 1.619 57.815 56.400 -0.340 0.000 0.804 209 E CB -0.328 29.435 29.700 0.105 0.000 0.741 209 E HN 0.606 nan 8.360 nan 0.000 0.458 210 E N 0.208 120.277 120.200 -0.219 0.000 2.106 210 E HA -0.162 4.188 4.350 0.001 0.000 0.192 210 E C 1.918 178.257 176.600 -0.436 0.000 0.984 210 E CA 1.017 57.304 56.400 -0.187 0.000 0.806 210 E CB 0.153 29.817 29.700 -0.060 0.000 0.750 210 E HN 0.074 nan 8.360 nan 0.000 0.458 211 V N 2.025 121.494 119.914 -0.742 0.000 2.287 211 V HA -0.286 3.835 4.120 0.001 0.000 0.248 211 V C 2.414 178.156 176.094 -0.586 0.000 1.053 211 V CA 2.172 63.952 62.300 -0.866 0.000 1.027 211 V CB -0.610 30.829 31.823 -0.640 0.000 0.646 211 V HN 0.504 nan 8.190 nan 0.000 0.447 212 I N -4.725 115.349 120.570 -0.826 0.000 3.035 212 I HA 0.196 4.366 4.170 0.001 0.000 0.271 212 I C 0.982 176.785 176.117 -0.522 0.000 1.190 212 I CA 0.443 61.269 61.300 -0.790 0.000 1.472 212 I CB -0.070 37.247 38.000 -1.137 0.000 1.116 212 I HN 0.065 nan 8.210 nan 0.000 0.443 213 F N 0.000 119.847 119.950 -0.171 0.000 2.286 213 F HA 0.000 4.527 4.527 0.000 0.000 0.279 213 F CA 0.000 57.946 58.000 -0.090 0.000 1.383 213 F CB 0.000 38.951 39.000 -0.082 0.000 1.145 213 F HN 0.000 nan 8.300 nan 0.000 0.574