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 3gz8_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTEAEYLANY DPKAFKAQLL TVDAVLFTYH DQQLKVLLVQ RSNHPFLGLW DATA SEQUENCE GLPGGFIDET CDESLEQTVL RKLAEKTAVV PPYIEQLCTV GNNSRDARGW DATA SEQUENCE SVTVCYTALM SYQACQIQIA SVSDVKWWPL ADVLQMPLAF DHLQLIEQAR DATA SEQUENCE ERLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 T N 0.683 115.273 114.554 0.061 0.000 2.912 2 T HA 0.295 4.646 4.350 0.002 0.000 0.280 2 T C 0.732 175.480 174.700 0.079 0.000 0.989 2 T CA 0.349 62.479 62.100 0.050 0.000 0.995 2 T CB 1.600 70.491 68.868 0.039 0.000 1.077 2 T HN 0.871 nan 8.240 nan 0.000 0.531 3 E N 1.766 121.995 120.200 0.049 0.000 2.086 3 E HA -0.211 4.140 4.350 0.002 0.000 0.205 3 E C 1.985 178.660 176.600 0.124 0.000 1.027 3 E CA 2.404 58.842 56.400 0.064 0.000 0.830 3 E CB -0.555 29.158 29.700 0.021 0.000 0.751 3 E HN 0.669 nan 8.360 nan 0.000 0.456 4 A N -0.008 122.861 122.820 0.083 0.000 1.968 4 A HA -0.142 4.179 4.320 0.002 0.000 0.217 4 A C 1.998 179.630 177.584 0.081 0.000 1.169 4 A CA 1.526 53.607 52.037 0.073 0.000 0.638 4 A CB -0.453 18.575 19.000 0.045 0.000 0.812 4 A HN 0.397 nan 8.150 nan 0.000 0.446 5 E N -1.578 118.677 120.200 0.091 0.000 2.072 5 E HA -0.163 4.188 4.350 0.002 0.000 0.190 5 E C 1.805 178.470 176.600 0.108 0.000 0.982 5 E CA 1.200 57.650 56.400 0.083 0.000 0.803 5 E CB -0.335 29.411 29.700 0.076 0.000 0.755 5 E HN 0.756 nan 8.360 nan 0.000 0.453 6 Y N 1.693 122.020 120.300 0.044 0.000 2.081 6 Y HA -0.280 4.271 4.550 0.002 0.000 0.280 6 Y C 1.901 177.860 175.900 0.097 0.000 1.163 6 Y CA 1.677 59.817 58.100 0.067 0.000 1.135 6 Y CB -0.270 38.214 38.460 0.040 0.000 0.970 6 Y HN -0.045 nan 8.280 nan 0.000 0.498 7 L N -0.446 120.816 121.223 0.064 0.000 2.093 7 L HA -0.166 4.175 4.340 0.002 0.000 0.208 7 L C 2.766 179.634 176.870 -0.004 0.000 1.085 7 L CA 0.987 55.823 54.840 -0.007 0.000 0.755 7 L CB -0.937 41.166 42.059 0.074 0.000 0.904 7 L HN 0.370 nan 8.230 nan 0.000 0.435 8 A N -0.365 122.463 122.820 0.013 0.000 1.969 8 A HA -0.208 4.113 4.320 0.002 0.000 0.218 8 A C 2.041 179.621 177.584 -0.007 0.000 1.169 8 A CA 1.655 53.699 52.037 0.011 0.000 0.635 8 A CB -0.489 18.521 19.000 0.018 0.000 0.810 8 A HN 0.453 nan 8.150 nan 0.000 0.445 9 N N -1.662 117.020 118.700 -0.030 0.000 2.280 9 N HA -0.005 4.736 4.740 0.002 0.000 0.192 9 N C -0.632 174.827 175.510 -0.085 0.000 1.109 9 N CA -0.261 52.761 53.050 -0.048 0.000 0.855 9 N CB 0.097 38.565 38.487 -0.031 0.000 0.974 9 N HN 0.449 nan 8.380 nan 0.000 0.482 10 Y N 1.820 121.967 120.300 -0.256 0.000 2.496 10 Y HA 0.082 4.633 4.550 0.002 0.000 0.334 10 Y C -0.608 175.231 175.900 -0.101 0.000 1.080 10 Y CA -0.037 57.902 58.100 -0.269 0.000 1.355 10 Y CB 0.338 38.578 38.460 -0.366 0.000 1.193 10 Y HN -0.036 nan 8.280 nan 0.000 0.523 11 D N 8.545 128.588 120.400 -0.597 0.000 2.542 11 D HA 0.320 4.961 4.640 0.002 0.000 0.252 11 D C -2.130 173.854 176.300 -0.527 0.000 1.222 11 D CA -2.267 51.481 54.000 -0.421 0.000 0.895 11 D CB 1.880 42.533 40.800 -0.244 0.000 1.207 11 D HN 0.292 nan 8.370 nan 0.000 0.558 12 P HA -0.039 nan 4.420 nan 0.000 0.222 12 P C 0.739 178.059 177.300 0.033 0.000 1.153 12 P CA 0.518 63.562 63.100 -0.094 0.000 0.798 12 P CB 0.400 32.135 31.700 0.058 0.000 0.796 13 K N 0.125 120.490 120.400 -0.058 0.000 2.519 13 K HA 0.049 4.370 4.320 0.002 0.000 0.196 13 K C 1.889 178.407 176.600 -0.136 0.000 1.041 13 K CA 0.750 56.999 56.287 -0.063 0.000 0.954 13 K CB -0.337 32.123 32.500 -0.068 0.000 0.774 13 K HN 0.066 nan 8.250 nan 0.000 0.480 14 A N 0.559 123.224 122.820 -0.258 0.000 2.167 14 A HA 0.052 4.373 4.320 0.002 0.000 0.214 14 A C 0.189 177.345 177.584 -0.712 0.000 1.151 14 A CA 0.612 52.320 52.037 -0.548 0.000 0.735 14 A CB -0.004 18.501 19.000 -0.824 0.000 0.802 14 A HN 0.098 nan 8.150 nan 0.000 0.467 15 F N -0.910 118.988 119.950 -0.087 0.000 2.551 15 F HA 0.439 4.967 4.527 0.002 0.000 0.316 15 F C 0.222 175.996 175.800 -0.045 0.000 1.089 15 F CA -1.170 56.795 58.000 -0.057 0.000 0.915 15 F CB 1.530 40.504 39.000 -0.045 0.000 1.186 15 F HN -0.148 nan 8.300 nan 0.000 0.456 16 K N 1.910 122.394 120.400 0.139 0.000 2.412 16 K HA 0.568 4.889 4.320 0.002 0.000 0.281 16 K C -0.497 176.143 176.600 0.066 0.000 1.027 16 K CA -0.127 56.201 56.287 0.068 0.000 0.989 16 K CB 0.482 33.003 32.500 0.035 0.000 0.935 16 K HN 0.785 nan 8.250 nan 0.000 0.475 17 A N 3.985 126.838 122.820 0.056 0.000 2.306 17 A HA 0.366 4.687 4.320 0.002 0.000 0.330 17 A C -0.947 176.671 177.584 0.058 0.000 1.146 17 A CA -0.735 51.333 52.037 0.052 0.000 0.827 17 A CB 1.141 20.177 19.000 0.060 0.000 1.178 17 A HN 0.746 nan 8.150 nan 0.000 0.490 18 Q N -0.167 119.672 119.800 0.065 0.000 2.169 18 Q HA 0.622 4.963 4.340 0.002 0.000 0.234 18 Q C -0.913 175.192 176.000 0.174 0.000 0.980 18 Q CA -0.490 55.395 55.803 0.137 0.000 0.941 18 Q CB 0.641 29.467 28.738 0.146 0.000 1.199 18 Q HN 0.599 nan 8.270 nan 0.000 0.496 19 L N 1.084 122.444 121.223 0.228 0.000 2.380 19 L HA 0.306 4.647 4.340 0.002 0.000 0.273 19 L C -0.936 176.062 176.870 0.213 0.000 1.138 19 L CA 0.046 55.038 54.840 0.254 0.000 0.832 19 L CB 0.348 42.570 42.059 0.273 0.000 1.124 19 L HN 0.390 nan 8.230 nan 0.000 0.454 20 L N 3.553 124.914 121.223 0.230 0.000 2.441 20 L HA 0.736 5.077 4.340 0.002 0.000 0.270 20 L C -0.257 176.648 176.870 0.059 0.000 0.973 20 L CA 0.081 55.002 54.840 0.136 0.000 0.842 20 L CB 1.586 43.728 42.059 0.139 0.000 1.239 20 L HN 0.795 nan 8.230 nan 0.000 0.406 21 T N 1.566 116.075 114.554 -0.075 0.000 2.812 21 T HA 0.870 5.221 4.350 0.002 0.000 0.294 21 T C -0.471 174.161 174.700 -0.113 0.000 1.159 21 T CA -0.329 61.639 62.100 -0.219 0.000 1.008 21 T CB 1.543 70.130 68.868 -0.469 0.000 1.289 21 T HN 0.750 nan 8.240 nan 0.000 0.514 22 V N -1.861 117.981 119.914 -0.121 0.000 2.960 22 V HA 0.911 5.032 4.120 0.002 0.000 0.315 22 V C -1.568 174.467 176.094 -0.098 0.000 1.087 22 V CA -0.793 61.487 62.300 -0.034 0.000 0.982 22 V CB 1.973 33.811 31.823 0.025 0.000 1.039 22 V HN 1.034 nan 8.190 nan 0.000 0.437 23 D N 0.849 121.215 120.400 -0.056 0.000 2.661 23 D HA 0.785 5.426 4.640 0.002 0.000 0.228 23 D C -0.939 175.323 176.300 -0.064 0.000 1.183 23 D CA -0.104 53.810 54.000 -0.143 0.000 0.844 23 D CB 2.388 43.018 40.800 -0.283 0.000 1.555 23 D HN 1.161 nan 8.370 nan 0.000 0.453 24 A N 0.967 123.710 122.820 -0.128 0.000 2.359 24 A HA 0.591 4.912 4.320 0.002 0.000 0.303 24 A C -0.974 176.495 177.584 -0.193 0.000 1.066 24 A CA -0.600 51.372 52.037 -0.108 0.000 0.730 24 A CB 1.304 20.230 19.000 -0.123 0.000 1.211 24 A HN 0.239 nan 8.150 nan 0.000 0.439 25 V N 4.319 124.105 119.914 -0.214 0.000 2.293 25 V HA 0.312 4.433 4.120 0.002 0.000 0.275 25 V C -0.322 175.502 176.094 -0.451 0.000 1.021 25 V CA -0.111 61.965 62.300 -0.373 0.000 0.815 25 V CB 0.558 32.135 31.823 -0.411 0.000 1.025 25 V HN 0.738 nan 8.190 nan 0.000 0.448 26 L N 5.409 126.404 121.223 -0.380 0.000 2.282 26 L HA 0.619 4.960 4.340 0.002 0.000 0.288 26 L C -0.739 176.091 176.870 -0.066 0.000 1.033 26 L CA -0.203 54.529 54.840 -0.179 0.000 0.807 26 L CB 1.347 43.367 42.059 -0.066 0.000 1.209 26 L HN 0.405 nan 8.230 nan 0.000 0.423 27 F N 0.911 121.024 119.950 0.273 0.000 2.507 27 F HA 0.626 5.154 4.527 0.001 0.000 0.327 27 F C 0.573 176.523 175.800 0.249 0.000 1.068 27 F CA -0.539 57.647 58.000 0.311 0.000 0.965 27 F CB 2.168 41.284 39.000 0.195 0.000 1.192 27 F HN 0.251 nan 8.300 nan 0.000 0.476 28 T N 0.864 115.639 114.554 0.370 0.000 2.896 28 T HA 0.437 4.788 4.350 0.002 0.000 0.297 28 T C -2.119 172.698 174.700 0.195 0.000 1.108 28 T CA -0.491 61.658 62.100 0.082 0.000 1.004 28 T CB 0.898 69.481 68.868 -0.475 0.000 1.159 28 T HN 0.441 nan 8.240 nan 0.000 0.499 29 Y N 3.706 124.038 120.300 0.053 0.000 2.328 29 Y HA 0.613 5.163 4.550 0.001 0.000 0.337 29 Y C -0.477 175.474 175.900 0.083 0.000 0.966 29 Y CA -0.517 57.620 58.100 0.061 0.000 1.136 29 Y CB 0.587 39.067 38.460 0.033 0.000 1.170 29 Y HN 0.699 nan 8.280 nan 0.000 0.470 30 H N 5.597 124.383 119.070 -0.473 0.000 3.099 30 H HA 0.176 4.733 4.556 0.002 0.000 0.342 30 H C -0.900 174.183 175.328 -0.408 0.000 1.054 30 H CA -0.253 55.585 56.048 -0.351 0.000 1.328 30 H CB 1.530 31.144 29.762 -0.246 0.000 1.876 30 H HN 0.791 nan 8.280 nan 0.000 0.495 31 D N 4.325 124.253 120.400 -0.786 0.000 2.697 31 D HA -0.194 4.447 4.640 0.002 0.000 0.238 31 D C 0.057 176.108 176.300 -0.415 0.000 1.152 31 D CA 1.547 55.206 54.000 -0.569 0.000 0.666 31 D CB -0.524 39.944 40.800 -0.554 0.000 1.037 31 D HN 0.709 nan 8.370 nan 0.000 0.423 32 Q N -2.465 117.033 119.800 -0.504 0.000 2.481 32 Q HA -0.264 4.077 4.340 0.002 0.000 0.258 32 Q C -0.028 175.708 176.000 -0.439 0.000 0.961 32 Q CA 2.001 57.554 55.803 -0.416 0.000 1.121 32 Q CB -2.109 26.546 28.738 -0.139 0.000 1.503 32 Q HN 0.928 nan 8.270 nan 0.000 0.544 33 Q N -1.562 117.848 119.800 -0.649 0.000 2.435 33 Q HA 0.670 5.011 4.340 0.002 0.000 0.282 33 Q C -0.963 174.917 176.000 -0.200 0.000 1.020 33 Q CA -1.192 54.446 55.803 -0.276 0.000 0.820 33 Q CB 1.471 30.146 28.738 -0.104 0.000 1.436 33 Q HN 0.053 nan 8.270 nan 0.000 0.395 34 L N 1.475 122.727 121.223 0.048 0.000 2.380 34 L HA 0.424 4.765 4.340 0.002 0.000 0.273 34 L C -1.097 175.884 176.870 0.185 0.000 1.138 34 L CA 0.694 55.621 54.840 0.146 0.000 0.832 34 L CB 0.528 42.641 42.059 0.091 0.000 1.124 34 L HN 0.629 nan 8.230 nan 0.000 0.454 35 K N 3.777 124.355 120.400 0.297 0.000 2.426 35 K HA 0.670 4.991 4.320 0.002 0.000 0.251 35 K C -1.685 175.288 176.600 0.620 0.000 0.941 35 K CA -0.901 55.632 56.287 0.410 0.000 0.808 35 K CB 2.668 35.401 32.500 0.388 0.000 1.265 35 K HN 0.404 nan 8.250 nan 0.000 0.432 36 V N 3.037 123.276 119.914 0.541 0.000 2.628 36 V HA 0.380 4.501 4.120 0.002 0.000 0.306 36 V C -1.224 174.995 176.094 0.210 0.000 1.045 36 V CA -1.109 61.421 62.300 0.382 0.000 0.905 36 V CB 1.685 33.634 31.823 0.211 0.000 0.997 36 V HN 0.609 nan 8.190 nan 0.000 0.436 37 L N 7.403 128.526 121.223 -0.167 0.000 2.369 37 L HA 0.509 4.850 4.340 0.002 0.000 0.279 37 L C -0.633 176.117 176.870 -0.200 0.000 1.108 37 L CA 0.746 55.251 54.840 -0.559 0.000 0.852 37 L CB -0.048 41.384 42.059 -1.045 0.000 1.169 37 L HN 0.605 nan 8.230 nan 0.000 0.452 38 L N 5.435 126.671 121.223 0.023 0.000 2.333 38 L HA 0.787 5.128 4.340 0.002 0.000 0.263 38 L C -0.683 176.406 176.870 0.365 0.000 1.014 38 L CA -1.200 53.767 54.840 0.211 0.000 0.820 38 L CB 2.171 44.404 42.059 0.291 0.000 1.352 38 L HN 0.428 nan 8.230 nan 0.000 0.421 39 V N -1.171 118.924 119.914 0.302 0.000 2.864 39 V HA 0.545 4.666 4.120 0.002 0.000 0.314 39 V C -0.779 175.217 176.094 -0.163 0.000 1.073 39 V CA -0.777 61.593 62.300 0.117 0.000 0.956 39 V CB 1.696 33.518 31.823 -0.002 0.000 1.023 39 V HN 0.863 nan 8.190 nan 0.000 0.435 40 Q N 2.152 121.555 119.800 -0.662 0.000 2.278 40 Q HA 0.480 4.821 4.340 0.002 0.000 0.257 40 Q C -0.334 175.411 176.000 -0.424 0.000 0.928 40 Q CA -0.606 54.632 55.803 -0.943 0.000 0.932 40 Q CB 1.160 29.094 28.738 -1.341 0.000 1.221 40 Q HN 0.788 nan 8.270 nan 0.000 0.434 41 R N 2.064 122.383 120.500 -0.301 0.000 2.438 41 R HA 0.165 4.506 4.340 0.002 0.000 0.287 41 R C 0.316 176.520 176.300 -0.160 0.000 1.077 41 R CA -0.054 55.953 56.100 -0.154 0.000 1.034 41 R CB 0.811 31.064 30.300 -0.078 0.000 0.993 41 R HN 0.614 nan 8.270 nan 0.000 0.459 42 S N 1.391 117.022 115.700 -0.115 0.000 2.540 42 S HA 0.110 4.581 4.470 0.002 0.000 0.218 42 S C 0.069 174.598 174.600 -0.119 0.000 0.977 42 S CA -0.124 58.007 58.200 -0.115 0.000 0.918 42 S CB 0.063 63.215 63.200 -0.080 0.000 0.806 42 S HN 0.504 nan 8.310 nan 0.000 0.496 43 N N 1.051 119.693 118.700 -0.096 0.000 2.328 43 N HA 0.322 5.063 4.740 0.002 0.000 0.299 43 N C -0.937 174.506 175.510 -0.113 0.000 1.179 43 N CA -0.493 52.517 53.050 -0.067 0.000 0.793 43 N CB 0.820 39.340 38.487 0.053 0.000 1.366 43 N HN 0.178 nan 8.380 nan 0.000 0.493 44 H N 0.389 119.465 119.070 0.011 0.000 2.607 44 H HA 0.254 4.811 4.556 0.002 0.000 0.367 44 H C -1.637 173.718 175.328 0.046 0.000 1.181 44 H CA -0.564 55.470 56.048 -0.023 0.000 1.402 44 H CB 0.550 30.284 29.762 -0.046 0.000 1.474 44 H HN 0.410 nan 8.280 nan 0.000 0.596 45 P HA 0.083 nan 4.420 nan 0.000 0.289 45 P C -0.330 176.840 177.300 -0.217 0.000 1.299 45 P CA -0.561 62.451 63.100 -0.146 0.000 0.766 45 P CB 0.590 32.034 31.700 -0.427 0.000 1.226 46 F N -4.074 115.740 119.950 -0.227 0.000 3.067 46 F HA -0.207 4.320 4.527 0.001 0.000 0.279 46 F C 0.861 176.526 175.800 -0.225 0.000 0.945 46 F CA -0.122 57.714 58.000 -0.273 0.000 0.948 46 F CB -2.136 36.586 39.000 -0.463 0.000 0.898 46 F HN 0.153 nan 8.300 nan 0.000 0.746 47 L N 0.881 122.016 121.223 -0.146 0.000 2.540 47 L HA 0.351 4.692 4.340 0.002 0.000 0.276 47 L C 1.479 178.255 176.870 -0.157 0.000 1.212 47 L CA 1.317 56.012 54.840 -0.242 0.000 0.893 47 L CB 0.700 42.452 42.059 -0.512 0.000 1.138 47 L HN 0.605 nan 8.230 nan 0.000 0.491 48 G N 3.363 112.059 108.800 -0.173 0.000 2.220 48 G HA2 -0.312 3.650 3.960 0.002 0.000 0.269 48 G HA3 -0.312 3.650 3.960 0.002 0.000 0.269 48 G C -0.005 174.785 174.900 -0.184 0.000 0.977 48 G CA 0.318 45.315 45.100 -0.173 0.000 0.634 48 G HN 0.429 nan 8.290 nan 0.000 0.539 49 L N -0.101 121.045 121.223 -0.127 0.000 2.436 49 L HA 0.645 4.986 4.340 0.002 0.000 0.265 49 L C 0.849 177.606 176.870 -0.189 0.000 1.168 49 L CA -0.625 54.164 54.840 -0.086 0.000 0.815 49 L CB 0.258 42.306 42.059 -0.019 0.000 1.109 49 L HN 0.248 nan 8.230 nan 0.000 0.462 50 W N 1.333 122.569 121.300 -0.108 0.000 2.161 50 W HA 0.550 5.210 4.660 0.001 0.000 0.344 50 W C 0.704 177.153 176.519 -0.117 0.000 1.262 50 W CA 0.557 57.830 57.345 -0.119 0.000 1.270 50 W CB 0.609 29.919 29.460 -0.249 0.000 1.126 50 W HN 0.607 nan 8.180 nan 0.000 0.598 51 G N -0.160 108.760 108.800 0.200 0.000 2.441 51 G HA2 0.434 4.395 3.960 0.002 0.000 0.294 51 G HA3 0.434 4.395 3.960 0.002 0.000 0.294 51 G C -1.830 173.219 174.900 0.249 0.000 1.393 51 G CA -1.301 43.938 45.100 0.232 0.000 0.796 51 G HN 0.405 nan 8.290 nan 0.000 0.494 52 L N 1.423 122.843 121.223 0.328 0.000 2.452 52 L HA 0.336 4.677 4.340 0.002 0.000 0.267 52 L C -1.676 175.188 176.870 -0.009 0.000 1.188 52 L CA -1.489 53.337 54.840 -0.023 0.000 0.821 52 L CB 1.049 42.873 42.059 -0.391 0.000 1.102 52 L HN 0.265 nan 8.230 nan 0.000 0.470 53 P HA 0.171 nan 4.420 nan 0.000 0.277 53 P C -0.377 176.863 177.300 -0.100 0.000 1.354 53 P CA 0.077 63.132 63.100 -0.075 0.000 0.891 53 P CB 0.858 32.491 31.700 -0.112 0.000 1.058 54 G N 1.442 110.194 108.800 -0.080 0.000 3.135 54 G HA2 0.856 4.817 3.960 0.002 0.000 0.278 54 G HA3 0.856 4.817 3.960 0.002 0.000 0.278 54 G C -0.564 174.260 174.900 -0.128 0.000 1.302 54 G CA -0.640 44.386 45.100 -0.123 0.000 0.880 54 G HN 0.665 nan 8.290 nan 0.000 0.574 55 G N -2.110 106.561 108.800 -0.216 0.000 2.352 55 G HA2 0.440 4.401 3.960 0.002 0.000 0.283 55 G HA3 0.440 4.401 3.960 0.002 0.000 0.283 55 G C -1.519 173.186 174.900 -0.325 0.000 1.308 55 G CA -0.922 44.010 45.100 -0.279 0.000 0.892 55 G HN 0.584 nan 8.290 nan 0.000 0.504 56 F N 0.281 120.231 119.950 0.001 0.000 2.378 56 F HA 0.664 5.192 4.527 0.002 0.000 0.325 56 F C 1.305 177.107 175.800 0.003 0.000 1.097 56 F CA -0.564 57.441 58.000 0.007 0.000 1.079 56 F CB 1.035 40.043 39.000 0.014 0.000 1.240 56 F HN 0.283 nan 8.300 nan 0.000 0.519 57 I N 1.375 122.073 120.570 0.214 0.000 2.696 57 I HA 0.054 4.225 4.170 0.002 0.000 0.284 57 I C -0.239 175.940 176.117 0.104 0.000 1.129 57 I CA 0.212 61.582 61.300 0.117 0.000 1.410 57 I CB 0.400 38.456 38.000 0.093 0.000 1.399 57 I HN 0.440 nan 8.210 nan 0.000 0.579 58 D N 5.231 125.670 120.400 0.064 0.000 2.454 58 D HA 0.149 4.790 4.640 0.002 0.000 0.247 58 D C 0.661 176.981 176.300 0.033 0.000 1.129 58 D CA -0.332 53.695 54.000 0.046 0.000 0.877 58 D CB 0.950 41.772 40.800 0.037 0.000 1.082 58 D HN 0.496 nan 8.370 nan 0.000 0.537 59 E N 0.898 121.118 120.200 0.032 0.000 2.265 59 E HA -0.151 4.200 4.350 0.002 0.000 0.196 59 E C 1.626 178.238 176.600 0.019 0.000 0.996 59 E CA 1.230 57.645 56.400 0.027 0.000 0.832 59 E CB 0.181 29.898 29.700 0.028 0.000 0.756 59 E HN 0.600 nan 8.360 nan 0.000 0.491 60 T N -1.712 112.851 114.554 0.016 0.000 2.962 60 T HA -0.113 4.238 4.350 0.002 0.000 0.270 60 T C 2.084 176.790 174.700 0.010 0.000 1.088 60 T CA 1.181 63.288 62.100 0.012 0.000 1.127 60 T CB -0.385 68.488 68.868 0.009 0.000 0.883 60 T HN 0.415 nan 8.240 nan 0.000 0.493 61 C N -1.385 117.921 119.300 0.010 0.000 4.049 61 C HA 0.404 4.865 4.460 0.002 0.000 0.493 61 C C -0.176 174.817 174.990 0.004 0.000 1.535 61 C CA -0.988 58.033 59.018 0.006 0.000 2.218 61 C CB -0.257 27.485 27.740 0.004 0.000 3.323 61 C HN 0.207 nan 8.230 nan 0.000 0.654 62 D N 2.342 122.747 120.400 0.008 0.000 2.295 62 D HA 0.232 4.873 4.640 0.002 0.000 0.248 62 D C 0.537 176.842 176.300 0.009 0.000 1.154 62 D CA 0.231 54.234 54.000 0.005 0.000 0.857 62 D CB 1.291 42.096 40.800 0.008 0.000 1.117 62 D HN 0.499 nan 8.370 nan 0.000 0.468 63 E N 0.369 120.572 120.200 0.005 0.000 2.318 63 E HA 0.005 4.356 4.350 0.002 0.000 0.193 63 E C 0.395 177.002 176.600 0.012 0.000 0.998 63 E CA 0.277 56.682 56.400 0.009 0.000 0.859 63 E CB 0.428 30.132 29.700 0.006 0.000 0.812 63 E HN 0.467 nan 8.360 nan 0.000 0.492 64 S N -1.630 114.075 115.700 0.008 0.000 2.625 64 S HA 0.275 4.746 4.470 0.002 0.000 0.271 64 S C 0.523 175.128 174.600 0.008 0.000 1.161 64 S CA -0.818 57.391 58.200 0.015 0.000 0.820 64 S CB 0.758 63.967 63.200 0.015 0.000 1.137 64 S HN 0.020 nan 8.310 nan 0.000 0.470 65 L N 0.936 122.178 121.223 0.032 0.000 2.083 65 L HA -0.058 4.283 4.340 0.002 0.000 0.209 65 L C 2.858 179.679 176.870 -0.082 0.000 1.083 65 L CA 1.947 56.808 54.840 0.035 0.000 0.752 65 L CB -0.504 41.642 42.059 0.146 0.000 0.899 65 L HN 0.957 nan 8.230 nan 0.000 0.433 66 E N -0.014 120.132 120.200 -0.090 0.000 2.118 66 E HA -0.290 4.061 4.350 0.002 0.000 0.195 66 E C 2.183 178.673 176.600 -0.183 0.000 0.992 66 E CA 1.369 57.635 56.400 -0.223 0.000 0.804 66 E CB 0.056 29.698 29.700 -0.097 0.000 0.741 66 E HN 0.536 nan 8.360 nan 0.000 0.458 67 Q N -0.521 119.221 119.800 -0.096 0.000 2.079 67 Q HA -0.123 4.218 4.340 0.002 0.000 0.200 67 Q C 2.217 178.167 176.000 -0.083 0.000 0.974 67 Q CA 1.947 57.706 55.803 -0.074 0.000 0.840 67 Q CB 0.027 28.743 28.738 -0.036 0.000 0.898 67 Q HN 0.302 nan 8.270 nan 0.000 0.430 68 T N 0.486 114.994 114.554 -0.077 0.000 2.652 68 T HA -0.166 4.185 4.350 0.002 0.000 0.267 68 T C 1.862 176.493 174.700 -0.114 0.000 1.039 68 T CA 1.428 63.488 62.100 -0.067 0.000 1.153 68 T CB -0.519 68.327 68.868 -0.036 0.000 0.863 68 T HN 0.133 nan 8.240 nan 0.000 0.428 69 V N 1.105 120.896 119.914 -0.205 0.000 2.427 69 V HA -0.070 4.051 4.120 0.002 0.000 0.248 69 V C 2.304 178.275 176.094 -0.205 0.000 1.051 69 V CA 1.459 63.607 62.300 -0.253 0.000 1.048 69 V CB -0.530 31.000 31.823 -0.488 0.000 0.666 69 V HN 0.463 nan 8.190 nan 0.000 0.456 70 L N -0.272 120.833 121.223 -0.197 0.000 2.046 70 L HA -0.165 4.176 4.340 0.002 0.000 0.208 70 L C 2.738 179.551 176.870 -0.094 0.000 1.077 70 L CA 2.190 56.948 54.840 -0.137 0.000 0.747 70 L CB -0.668 41.321 42.059 -0.116 0.000 0.896 70 L HN 0.293 nan 8.230 nan 0.000 0.432 71 R N 0.311 120.763 120.500 -0.079 0.000 2.073 71 R HA -0.173 4.168 4.340 0.002 0.000 0.234 71 R C 2.346 178.616 176.300 -0.051 0.000 1.134 71 R CA 1.326 57.394 56.100 -0.052 0.000 0.952 71 R CB 0.050 30.329 30.300 -0.036 0.000 0.850 71 R HN 0.118 nan 8.270 nan 0.000 0.433 72 K N 0.777 121.140 120.400 -0.060 0.000 2.097 72 K HA -0.140 4.181 4.320 0.002 0.000 0.206 72 K C 2.140 178.697 176.600 -0.071 0.000 1.049 72 K CA 1.141 57.394 56.287 -0.057 0.000 0.933 72 K CB -0.517 31.943 32.500 -0.066 0.000 0.717 72 K HN 0.297 nan 8.250 nan 0.000 0.442 73 L N 0.530 121.698 121.223 -0.092 0.000 2.017 73 L HA -0.188 4.153 4.340 0.002 0.000 0.208 73 L C 2.532 179.354 176.870 -0.079 0.000 1.073 73 L CA 1.454 56.233 54.840 -0.100 0.000 0.745 73 L CB -0.598 41.392 42.059 -0.114 0.000 0.894 73 L HN 0.127 nan 8.230 nan 0.000 0.432 74 A N -0.302 122.480 122.820 -0.063 0.000 1.902 74 A HA -0.220 4.101 4.320 0.002 0.000 0.217 74 A C 2.156 179.717 177.584 -0.038 0.000 1.181 74 A CA 1.702 53.712 52.037 -0.045 0.000 0.623 74 A CB -0.446 18.533 19.000 -0.036 0.000 0.818 74 A HN 0.446 nan 8.150 nan 0.000 0.443 75 E N -0.313 119.865 120.200 -0.035 0.000 2.072 75 E HA -0.154 4.197 4.350 0.002 0.000 0.191 75 E C 1.951 178.533 176.600 -0.029 0.000 0.985 75 E CA 1.397 57.781 56.400 -0.025 0.000 0.801 75 E CB -0.087 29.603 29.700 -0.017 0.000 0.750 75 E HN 0.570 nan 8.360 nan 0.000 0.452 76 K N -0.511 119.864 120.400 -0.041 0.000 2.323 76 K HA 0.015 4.336 4.320 0.002 0.000 0.197 76 K C 1.881 178.447 176.600 -0.057 0.000 1.043 76 K CA 1.444 57.705 56.287 -0.044 0.000 0.997 76 K CB 0.521 32.993 32.500 -0.046 0.000 0.807 76 K HN 0.161 nan 8.250 nan 0.000 0.497 77 T N -4.097 110.414 114.554 -0.072 0.000 2.993 77 T HA 0.353 4.704 4.350 0.002 0.000 0.260 77 T C 1.067 175.723 174.700 -0.073 0.000 0.939 77 T CA 0.443 62.484 62.100 -0.098 0.000 0.886 77 T CB 0.745 69.511 68.868 -0.170 0.000 1.209 77 T HN 0.071 nan 8.240 nan 0.000 0.518 78 A N 0.303 123.093 122.820 -0.051 0.000 3.153 78 A HA -0.102 4.219 4.320 0.002 0.000 0.265 78 A C 0.356 177.926 177.584 -0.024 0.000 1.212 78 A CA 0.943 52.962 52.037 -0.029 0.000 1.018 78 A CB -2.584 16.408 19.000 -0.014 0.000 1.130 78 A HN 0.851 nan 8.150 nan 0.000 0.873 79 V N 0.547 120.435 119.914 -0.042 0.000 2.465 79 V HA 0.467 4.588 4.120 0.002 0.000 0.279 79 V C 0.467 176.546 176.094 -0.025 0.000 1.045 79 V CA 0.002 62.292 62.300 -0.018 0.000 0.938 79 V CB 1.727 33.534 31.823 -0.026 0.000 0.986 79 V HN 0.532 nan 8.190 nan 0.000 0.467 80 V N 7.408 127.319 119.914 -0.005 0.000 2.257 80 V HA 0.288 4.409 4.120 0.002 0.000 0.269 80 V C -1.982 174.108 176.094 -0.005 0.000 1.040 80 V CA -1.642 60.650 62.300 -0.013 0.000 0.813 80 V CB 1.055 32.877 31.823 -0.003 0.000 1.065 80 V HN 0.775 nan 8.190 nan 0.000 0.457 81 P HA 0.135 nan 4.420 nan 0.000 0.266 81 P C -1.958 175.331 177.300 -0.018 0.000 1.195 81 P CA -0.958 62.114 63.100 -0.046 0.000 0.768 81 P CB 0.615 32.239 31.700 -0.126 0.000 0.838 82 P HA -0.032 nan 4.420 nan 0.000 0.229 82 P C -0.183 177.261 177.300 0.241 0.000 1.160 82 P CA 1.299 64.478 63.100 0.131 0.000 0.777 82 P CB -0.135 31.679 31.700 0.190 0.000 0.814 83 Y N -2.494 117.830 120.300 0.041 0.000 2.656 83 Y HA 0.714 5.265 4.550 0.002 0.000 0.334 83 Y C -1.650 174.278 175.900 0.047 0.000 1.179 83 Y CA -2.006 56.118 58.100 0.039 0.000 1.050 83 Y CB 0.586 39.073 38.460 0.045 0.000 1.308 83 Y HN -0.255 nan 8.280 nan 0.000 0.456 84 I N 1.360 121.958 120.570 0.046 0.000 2.722 84 I HA 0.455 4.626 4.170 0.002 0.000 0.295 84 I C -1.456 174.783 176.117 0.204 0.000 1.161 84 I CA -0.587 60.703 61.300 -0.015 0.000 1.032 84 I CB 2.308 40.263 38.000 -0.075 0.000 1.244 84 I HN 0.883 nan 8.210 nan 0.000 0.421 85 E N 4.773 125.111 120.200 0.231 0.000 2.227 85 E HA 0.331 4.683 4.350 0.002 0.000 0.268 85 E C -1.297 175.418 176.600 0.192 0.000 0.907 85 E CA -0.754 55.788 56.400 0.236 0.000 0.786 85 E CB 2.018 31.844 29.700 0.210 0.000 1.191 85 E HN 0.475 nan 8.360 nan 0.000 0.411 86 Q N 2.311 122.134 119.800 0.039 0.000 2.304 86 Q HA 0.096 4.437 4.340 0.002 0.000 0.260 86 Q C 0.065 175.948 176.000 -0.195 0.000 0.965 86 Q CA -0.063 55.547 55.803 -0.322 0.000 0.898 86 Q CB 0.932 29.484 28.738 -0.310 0.000 1.196 86 Q HN 0.493 nan 8.270 nan 0.000 0.402 87 L N 4.596 125.667 121.223 -0.253 0.000 2.276 87 L HA 0.268 4.609 4.340 0.002 0.000 0.194 87 L C -0.114 176.687 176.870 -0.114 0.000 1.099 87 L CA 0.964 55.732 54.840 -0.120 0.000 0.800 87 L CB 0.710 42.720 42.059 -0.082 0.000 0.994 87 L HN 0.924 nan 8.230 nan 0.000 0.475 88 C N -3.478 115.732 119.300 -0.151 0.000 3.253 88 C HA 0.647 5.108 4.460 0.002 0.000 0.342 88 C C -0.498 174.419 174.990 -0.122 0.000 1.306 88 C CA -0.703 58.253 59.018 -0.105 0.000 1.207 88 C CB 0.784 28.487 27.740 -0.062 0.000 1.479 88 C HN 0.294 nan 8.230 nan 0.000 0.469 89 T N 1.665 116.171 114.554 -0.081 0.000 2.807 89 T HA 0.689 5.040 4.350 0.002 0.000 0.279 89 T C -0.576 174.105 174.700 -0.031 0.000 0.993 89 T CA -0.368 61.696 62.100 -0.061 0.000 0.970 89 T CB 1.512 70.356 68.868 -0.041 0.000 0.950 89 T HN 0.860 nan 8.240 nan 0.000 0.441 90 V N 2.302 122.197 119.914 -0.032 0.000 2.487 90 V HA 0.876 4.997 4.120 0.002 0.000 0.298 90 V C 0.333 176.416 176.094 -0.018 0.000 1.028 90 V CA -0.663 61.621 62.300 -0.027 0.000 0.860 90 V CB 1.825 33.623 31.823 -0.041 0.000 0.991 90 V HN 1.073 nan 8.190 nan 0.000 0.427 91 G N 3.877 112.667 108.800 -0.016 0.000 2.719 91 G HA2 0.703 4.664 3.960 0.002 0.000 0.284 91 G HA3 0.703 4.664 3.960 0.002 0.000 0.284 91 G C -1.214 173.506 174.900 -0.300 0.000 1.488 91 G CA -0.545 44.544 45.100 -0.018 0.000 1.139 91 G HN 0.900 nan 8.290 nan 0.000 0.552 92 N N -0.119 118.149 118.700 -0.719 0.000 3.308 92 N HA 0.293 5.034 4.740 0.002 0.000 0.276 92 N C 0.204 174.918 175.510 -1.327 0.000 1.533 92 N CA -0.822 51.588 53.050 -1.066 0.000 0.878 92 N CB 0.618 38.836 38.487 -0.448 0.000 1.566 92 N HN 0.240 nan 8.380 nan 0.000 0.546 93 N N -1.568 116.515 118.700 -1.029 0.000 2.322 93 N HA 0.080 4.821 4.740 0.002 0.000 0.194 93 N C -0.121 175.219 175.510 -0.284 0.000 1.126 93 N CA 0.583 53.209 53.050 -0.708 0.000 0.845 93 N CB -0.188 38.051 38.487 -0.413 0.000 0.976 93 N HN 0.596 nan 8.380 nan 0.000 0.475 94 S N -0.620 114.941 115.700 -0.231 0.000 2.679 94 S HA 0.111 4.582 4.470 0.002 0.000 0.258 94 S C 1.564 176.149 174.600 -0.026 0.000 1.068 94 S CA -0.522 57.623 58.200 -0.092 0.000 1.115 94 S CB -0.105 63.052 63.200 -0.072 0.000 1.078 94 S HN 0.367 nan 8.310 nan 0.000 0.603 95 R N 1.112 121.585 120.500 -0.046 0.000 2.148 95 R HA 0.175 4.516 4.340 0.002 0.000 0.223 95 R C -0.243 176.173 176.300 0.192 0.000 1.088 95 R CA 1.163 57.292 56.100 0.049 0.000 0.985 95 R CB -0.271 30.028 30.300 -0.001 0.000 0.880 95 R HN 0.318 nan 8.270 nan 0.000 0.451 96 D N -0.261 120.232 120.400 0.155 0.000 2.620 96 D HA 0.279 4.920 4.640 0.002 0.000 0.252 96 D C 0.169 176.586 176.300 0.195 0.000 1.207 96 D CA -0.369 53.807 54.000 0.293 0.000 0.884 96 D CB 2.068 42.982 40.800 0.191 0.000 1.262 96 D HN 0.102 nan 8.370 nan 0.000 0.552 97 A N 4.290 127.223 122.820 0.189 0.000 2.076 97 A HA -0.170 4.151 4.320 0.002 0.000 0.220 97 A C 1.917 179.553 177.584 0.086 0.000 1.160 97 A CA 1.117 53.204 52.037 0.083 0.000 0.653 97 A CB -0.172 18.827 19.000 -0.001 0.000 0.801 97 A HN 0.634 nan 8.150 nan 0.000 0.455 98 R N -1.167 119.415 120.500 0.137 0.000 2.189 98 R HA 0.210 4.551 4.340 0.002 0.000 0.223 98 R C 0.993 177.367 176.300 0.123 0.000 1.092 98 R CA 0.624 56.801 56.100 0.128 0.000 0.989 98 R CB -0.104 30.303 30.300 0.178 0.000 0.876 98 R HN 0.606 nan 8.270 nan 0.000 0.457 99 G N -1.467 107.413 108.800 0.134 0.000 2.356 99 G HA2 -0.066 3.895 3.960 0.002 0.000 0.300 99 G HA3 -0.066 3.895 3.960 0.002 0.000 0.300 99 G C -1.805 173.208 174.900 0.188 0.000 1.331 99 G CA -1.031 44.162 45.100 0.156 0.000 0.905 99 G HN 0.203 nan 8.290 nan 0.000 0.587 100 W N 1.446 122.783 121.300 0.062 0.000 2.493 100 W HA 0.374 5.036 4.660 0.002 0.000 0.337 100 W C 1.022 177.576 176.519 0.059 0.000 1.234 100 W CA 1.915 59.293 57.345 0.056 0.000 1.286 100 W CB 0.521 30.010 29.460 0.048 0.000 1.188 100 W HN 0.956 nan 8.180 nan 0.000 0.564 101 S N 3.833 119.668 115.700 0.224 0.000 2.564 101 S HA 0.792 5.263 4.470 0.002 0.000 0.274 101 S C -1.603 173.088 174.600 0.152 0.000 1.124 101 S CA -1.086 57.234 58.200 0.199 0.000 0.869 101 S CB 1.791 65.040 63.200 0.081 0.000 1.105 101 S HN 0.237 nan 8.310 nan 0.000 0.472 102 V N 2.813 122.814 119.914 0.145 0.000 2.525 102 V HA 0.648 4.769 4.120 0.002 0.000 0.299 102 V C -0.277 175.825 176.094 0.014 0.000 1.034 102 V CA -0.474 61.889 62.300 0.105 0.000 0.863 102 V CB 1.705 33.629 31.823 0.168 0.000 0.999 102 V HN 1.115 nan 8.190 nan 0.000 0.423 103 T N 1.660 116.195 114.554 -0.033 0.000 2.855 103 T HA 0.735 5.086 4.350 0.002 0.000 0.281 103 T C -0.520 174.149 174.700 -0.052 0.000 1.007 103 T CA -0.789 61.272 62.100 -0.065 0.000 1.009 103 T CB 1.873 70.669 68.868 -0.119 0.000 0.983 103 T HN 0.271 nan 8.240 nan 0.000 0.455 104 V N 1.989 121.882 119.914 -0.035 0.000 2.364 104 V HA 0.351 4.472 4.120 0.002 0.000 0.272 104 V C 0.460 176.512 176.094 -0.070 0.000 1.036 104 V CA -0.976 61.287 62.300 -0.062 0.000 0.880 104 V CB 0.605 32.437 31.823 0.016 0.000 0.991 104 V HN 1.186 nan 8.190 nan 0.000 0.460 105 C N 6.526 125.718 119.300 -0.180 0.000 2.341 105 C HA 0.749 5.210 4.460 0.002 0.000 0.338 105 C C -0.428 174.387 174.990 -0.291 0.000 1.257 105 C CA -0.506 58.426 59.018 -0.144 0.000 1.883 105 C CB -0.028 27.629 27.740 -0.138 0.000 2.334 105 C HN 0.798 nan 8.230 nan 0.000 0.524 106 Y N 1.984 122.226 120.300 -0.096 0.000 2.598 106 Y HA 0.703 5.254 4.550 0.002 0.000 0.340 106 Y C 0.641 176.483 175.900 -0.098 0.000 1.038 106 Y CA -0.347 57.707 58.100 -0.076 0.000 1.100 106 Y CB 2.232 40.645 38.460 -0.079 0.000 1.281 106 Y HN 0.653 nan 8.280 nan 0.000 0.488 107 T N 0.480 115.088 114.554 0.090 0.000 2.853 107 T HA 0.840 5.191 4.350 0.002 0.000 0.311 107 T C -1.941 172.757 174.700 -0.003 0.000 1.307 107 T CA -0.402 61.701 62.100 0.005 0.000 1.019 107 T CB 1.152 70.037 68.868 0.028 0.000 1.264 107 T HN 0.936 nan 8.240 nan 0.000 0.497 108 A N 2.078 124.863 122.820 -0.059 0.000 2.604 108 A HA 0.771 5.092 4.320 0.002 0.000 0.295 108 A C -1.974 175.656 177.584 0.076 0.000 1.067 108 A CA -0.670 51.261 52.037 -0.176 0.000 0.683 108 A CB 1.610 20.183 19.000 -0.712 0.000 1.281 108 A HN 0.931 nan 8.150 nan 0.000 0.407 109 L N 2.700 124.069 121.223 0.243 0.000 2.296 109 L HA 0.931 5.272 4.340 0.002 0.000 0.286 109 L C -0.258 176.781 176.870 0.280 0.000 1.023 109 L CA -0.123 54.907 54.840 0.317 0.000 0.812 109 L CB 0.978 43.227 42.059 0.317 0.000 1.223 109 L HN 0.872 nan 8.230 nan 0.000 0.421 110 M N 2.333 122.056 119.600 0.205 0.000 2.569 110 M HA 0.637 5.118 4.480 0.002 0.000 0.279 110 M C -0.708 175.642 176.300 0.082 0.000 1.253 110 M CA -0.690 54.703 55.300 0.154 0.000 0.867 110 M CB 1.871 34.525 32.600 0.091 0.000 1.727 110 M HN 0.475 nan 8.290 nan 0.000 0.467 111 S N 0.337 116.084 115.700 0.078 0.000 2.585 111 S HA 0.296 4.767 4.470 0.002 0.000 0.273 111 S C -0.433 174.142 174.600 -0.043 0.000 1.339 111 S CA -0.589 57.639 58.200 0.048 0.000 1.028 111 S CB 0.339 63.587 63.200 0.079 0.000 0.906 111 S HN 0.655 nan 8.310 nan 0.000 0.528 112 Y N 1.701 121.842 120.300 -0.265 0.000 2.903 112 Y HA -0.038 4.513 4.550 0.002 0.000 0.338 112 Y C 0.557 176.315 175.900 -0.236 0.000 1.265 112 Y CA 1.039 58.841 58.100 -0.498 0.000 1.532 112 Y CB 0.278 38.423 38.460 -0.524 0.000 1.293 112 Y HN 0.642 nan 8.280 nan 0.000 0.609 113 Q N 4.334 123.756 119.800 -0.631 0.000 2.305 113 Q HA 0.581 4.922 4.340 0.002 0.000 0.271 113 Q C -0.853 174.912 176.000 -0.391 0.000 1.046 113 Q CA -1.021 54.636 55.803 -0.243 0.000 0.798 113 Q CB 1.919 30.648 28.738 -0.015 0.000 1.286 113 Q HN 0.892 nan 8.270 nan 0.000 0.435 114 A N 1.399 124.156 122.820 -0.105 0.000 2.561 114 A HA 0.244 4.565 4.320 0.002 0.000 0.234 114 A C 0.187 177.795 177.584 0.041 0.000 1.055 114 A CA 0.011 52.076 52.037 0.047 0.000 0.756 114 A CB -0.368 18.719 19.000 0.144 0.000 0.986 114 A HN 0.835 nan 8.150 nan 0.000 0.505 115 C N 1.707 121.044 119.300 0.063 0.000 2.563 115 C HA 0.914 5.375 4.460 0.002 0.000 0.314 115 C C -0.762 174.236 174.990 0.012 0.000 1.199 115 C CA -0.736 58.282 59.018 0.001 0.000 1.564 115 C CB 0.678 28.350 27.740 -0.113 0.000 2.173 115 C HN 1.103 nan 8.230 nan 0.000 0.485 116 Q N 3.008 122.805 119.800 -0.005 0.000 2.377 116 Q HA 0.669 5.010 4.340 0.002 0.000 0.279 116 Q C -0.691 175.303 176.000 -0.011 0.000 1.049 116 Q CA -0.855 54.951 55.803 0.005 0.000 0.825 116 Q CB 1.748 30.495 28.738 0.016 0.000 1.401 116 Q HN 1.008 nan 8.270 nan 0.000 0.404 117 I N -0.876 119.690 120.570 -0.007 0.000 2.754 117 I HA 0.097 4.268 4.170 0.002 0.000 0.285 117 I C -0.418 175.692 176.117 -0.012 0.000 1.166 117 I CA -0.005 61.286 61.300 -0.016 0.000 1.417 117 I CB 0.548 38.537 38.000 -0.019 0.000 1.382 117 I HN 0.826 nan 8.210 nan 0.000 0.588 118 Q N 6.198 125.989 119.800 -0.016 0.000 2.023 118 Q HA 0.521 4.862 4.340 0.002 0.000 0.221 118 Q C -0.618 175.376 176.000 -0.010 0.000 0.806 118 Q CA -0.078 55.718 55.803 -0.011 0.000 1.052 118 Q CB 1.636 30.367 28.738 -0.011 0.000 1.229 118 Q HN 0.817 nan 8.270 nan 0.000 0.440 119 I N -1.622 118.941 120.570 -0.011 0.000 2.947 119 I HA 0.411 4.582 4.170 0.002 0.000 0.301 119 I C -0.625 175.486 176.117 -0.010 0.000 1.453 119 I CA -0.287 61.009 61.300 -0.007 0.000 0.984 119 I CB 1.702 39.700 38.000 -0.003 0.000 1.333 119 I HN -0.009 nan 8.210 nan 0.000 0.475 120 A N 2.417 125.234 122.820 -0.005 0.000 2.206 120 A HA -0.006 4.315 4.320 0.002 0.000 0.211 120 A C 1.721 179.298 177.584 -0.013 0.000 1.158 120 A CA 1.209 53.240 52.037 -0.010 0.000 0.761 120 A CB -0.673 18.324 19.000 -0.005 0.000 0.801 120 A HN 0.843 nan 8.150 nan 0.000 0.473 121 S N -0.535 115.163 115.700 -0.004 0.000 2.561 121 S HA 0.194 4.665 4.470 0.002 0.000 0.225 121 S C 0.583 175.168 174.600 -0.025 0.000 0.977 121 S CA 0.482 58.683 58.200 0.001 0.000 0.926 121 S CB -1.064 62.156 63.200 0.032 0.000 0.769 121 S HN 0.982 nan 8.310 nan 0.000 0.533 122 V N -1.176 118.713 119.914 -0.043 0.000 2.962 122 V HA 0.846 4.967 4.120 0.002 0.000 0.313 122 V C 0.452 176.493 176.094 -0.088 0.000 1.099 122 V CA -0.233 62.019 62.300 -0.080 0.000 0.971 122 V CB 1.796 33.575 31.823 -0.073 0.000 1.028 122 V HN 0.208 nan 8.190 nan 0.000 0.430 123 S N -0.444 115.175 115.700 -0.134 0.000 2.559 123 S HA 0.360 4.831 4.470 0.002 0.000 0.226 123 S C 0.079 174.620 174.600 -0.097 0.000 1.030 123 S CA 0.299 58.435 58.200 -0.107 0.000 0.956 123 S CB 0.138 63.269 63.200 -0.115 0.000 0.900 123 S HN 0.952 nan 8.310 nan 0.000 0.510 124 D N -0.283 120.031 120.400 -0.144 0.000 2.609 124 D HA 0.590 5.231 4.640 0.002 0.000 0.239 124 D C -1.917 174.382 176.300 -0.001 0.000 1.229 124 D CA -0.393 53.577 54.000 -0.049 0.000 0.808 124 D CB 2.356 43.145 40.800 -0.018 0.000 1.448 124 D HN 0.068 nan 8.370 nan 0.000 0.433 125 V N 1.560 121.569 119.914 0.158 0.000 2.932 125 V HA 0.766 4.887 4.120 0.002 0.000 0.307 125 V C -1.662 174.567 176.094 0.224 0.000 1.147 125 V CA -0.400 62.016 62.300 0.194 0.000 0.951 125 V CB 1.934 33.769 31.823 0.020 0.000 1.031 125 V HN 0.660 nan 8.190 nan 0.000 0.426 126 K N 4.557 125.081 120.400 0.207 0.000 2.562 126 K HA 0.405 4.726 4.320 0.002 0.000 0.267 126 K C -2.163 174.386 176.600 -0.085 0.000 0.938 126 K CA -0.645 55.640 56.287 -0.002 0.000 0.840 126 K CB 1.638 34.005 32.500 -0.221 0.000 1.390 126 K HN 0.666 nan 8.250 nan 0.000 0.428 127 W N 3.398 124.668 121.300 -0.050 0.000 2.416 127 W HA 0.288 4.949 4.660 0.001 0.000 0.318 127 W C -0.713 175.781 176.519 -0.041 0.000 1.150 127 W CA -0.163 57.191 57.345 0.015 0.000 1.392 127 W CB 0.345 29.826 29.460 0.035 0.000 1.311 127 W HN 0.325 nan 8.180 nan 0.000 0.436 128 W N 5.842 127.225 121.300 0.138 0.000 2.390 128 W HA 0.349 5.011 4.660 0.002 0.000 0.312 128 W C -1.860 174.717 176.519 0.098 0.000 1.123 128 W CA -2.377 54.986 57.345 0.030 0.000 1.202 128 W CB 0.435 29.831 29.460 -0.108 0.000 1.251 128 W HN 0.059 nan 8.180 nan 0.000 0.511 129 P HA -0.072 nan 4.420 nan 0.000 0.264 129 P C 0.791 178.227 177.300 0.227 0.000 1.193 129 P CA 0.129 63.355 63.100 0.210 0.000 0.763 129 P CB 0.697 32.474 31.700 0.130 0.000 0.810 130 L N 4.330 125.668 121.223 0.192 0.000 2.141 130 L HA -0.165 4.176 4.340 0.002 0.000 0.209 130 L C 2.075 179.011 176.870 0.110 0.000 1.094 130 L CA 1.851 56.793 54.840 0.171 0.000 0.763 130 L CB -0.667 41.495 42.059 0.170 0.000 0.908 130 L HN 0.379 nan 8.230 nan 0.000 0.437 131 A N -0.658 122.218 122.820 0.092 0.000 1.972 131 A HA -0.216 4.105 4.320 0.002 0.000 0.219 131 A C 1.890 179.514 177.584 0.065 0.000 1.169 131 A CA 1.862 53.937 52.037 0.064 0.000 0.635 131 A CB -0.609 18.422 19.000 0.052 0.000 0.810 131 A HN 0.505 nan 8.150 nan 0.000 0.446 132 D N -0.288 120.177 120.400 0.107 0.000 2.144 132 D HA -0.083 4.558 4.640 0.002 0.000 0.200 132 D C 2.019 178.325 176.300 0.010 0.000 0.978 132 D CA 1.201 55.274 54.000 0.121 0.000 0.833 132 D CB -0.455 40.525 40.800 0.301 0.000 0.961 132 D HN 0.195 nan 8.370 nan 0.000 0.470 133 V N 1.338 121.239 119.914 -0.022 0.000 2.380 133 V HA -0.237 3.884 4.120 0.002 0.000 0.251 133 V C 2.521 178.544 176.094 -0.119 0.000 1.063 133 V CA 1.160 63.358 62.300 -0.170 0.000 1.055 133 V CB -0.485 31.283 31.823 -0.091 0.000 0.657 133 V HN 0.245 nan 8.190 nan 0.000 0.455 134 L N -0.821 120.375 121.223 -0.044 0.000 2.191 134 L HA -0.199 4.142 4.340 0.002 0.000 0.212 134 L C 2.177 179.023 176.870 -0.039 0.000 1.103 134 L CA 1.191 56.013 54.840 -0.029 0.000 0.769 134 L CB -0.470 41.588 42.059 -0.002 0.000 0.908 134 L HN 0.340 nan 8.230 nan 0.000 0.438 135 Q N -0.699 119.074 119.800 -0.045 0.000 2.320 135 Q HA 0.239 4.580 4.340 0.002 0.000 0.201 135 Q C -0.233 175.728 176.000 -0.065 0.000 0.910 135 Q CA 0.368 56.149 55.803 -0.037 0.000 0.946 135 Q CB 0.396 29.126 28.738 -0.013 0.000 1.062 135 Q HN 0.412 nan 8.270 nan 0.000 0.503 136 M N 1.257 120.789 119.600 -0.114 0.000 2.465 136 M HA 0.450 4.931 4.480 0.002 0.000 0.316 136 M C -2.372 173.865 176.300 -0.106 0.000 1.121 136 M CA -2.232 52.984 55.300 -0.140 0.000 0.934 136 M CB 1.897 34.319 32.600 -0.297 0.000 1.692 136 M HN -0.206 nan 8.290 nan 0.000 0.444 137 P HA 0.340 nan 4.420 nan 0.000 0.282 137 P C -1.384 175.852 177.300 -0.105 0.000 1.262 137 P CA -0.066 62.989 63.100 -0.074 0.000 0.773 137 P CB 0.606 32.285 31.700 -0.034 0.000 0.879 138 L N 2.106 123.237 121.223 -0.154 0.000 2.352 138 L HA 0.608 4.949 4.340 0.002 0.000 0.269 138 L C 0.926 177.550 176.870 -0.410 0.000 1.034 138 L CA -1.342 53.390 54.840 -0.180 0.000 0.806 138 L CB 1.516 43.513 42.059 -0.105 0.000 1.244 138 L HN 0.381 nan 8.230 nan 0.000 0.447 139 A N 1.622 124.132 122.820 -0.516 0.000 2.498 139 A HA 0.369 4.690 4.320 0.002 0.000 0.239 139 A C 0.154 177.047 177.584 -1.151 0.000 1.068 139 A CA 0.036 51.395 52.037 -1.130 0.000 0.766 139 A CB -0.362 18.232 19.000 -0.678 0.000 1.003 139 A HN 0.627 nan 8.150 nan 0.000 0.497 140 F N -0.300 118.669 119.950 -1.635 0.000 2.216 140 F HA -0.343 4.185 4.527 0.002 0.000 0.313 140 F C 1.381 176.942 175.800 -0.398 0.000 1.030 140 F CA 2.241 59.825 58.000 -0.694 0.000 0.956 140 F CB -0.830 37.888 39.000 -0.470 0.000 4.025 140 F HN 0.726 nan 8.300 nan 0.000 0.164 141 D N -0.753 119.704 120.400 0.094 0.000 2.525 141 D HA 0.139 4.780 4.640 0.002 0.000 0.229 141 D C 0.924 177.315 176.300 0.152 0.000 1.202 141 D CA 0.240 54.287 54.000 0.078 0.000 0.828 141 D CB -1.180 39.666 40.800 0.076 0.000 1.008 141 D HN 0.756 nan 8.370 nan 0.000 0.493 142 H N -0.178 118.873 119.070 -0.032 0.000 2.423 142 H HA -0.029 4.528 4.556 0.002 0.000 0.297 142 H C 1.865 177.167 175.328 -0.044 0.000 1.075 142 H CA 0.536 56.560 56.048 -0.039 0.000 1.342 142 H CB 0.552 30.296 29.762 -0.031 0.000 1.395 142 H HN 0.124 nan 8.280 nan 0.000 0.530 143 L N 1.243 122.507 121.223 0.069 0.000 2.083 143 L HA -0.204 4.137 4.340 0.002 0.000 0.209 143 L C 2.673 179.563 176.870 0.033 0.000 1.083 143 L CA 1.439 56.297 54.840 0.029 0.000 0.752 143 L CB -0.379 41.677 42.059 -0.005 0.000 0.899 143 L HN 0.254 nan 8.230 nan 0.000 0.433 144 Q N -0.390 119.428 119.800 0.030 0.000 2.084 144 Q HA -0.223 4.118 4.340 0.002 0.000 0.202 144 Q C 2.216 178.231 176.000 0.024 0.000 0.978 144 Q CA 2.139 57.957 55.803 0.025 0.000 0.844 144 Q CB -0.315 28.434 28.738 0.018 0.000 0.898 144 Q HN 0.634 nan 8.270 nan 0.000 0.426 145 L N 0.421 121.653 121.223 0.014 0.000 2.042 145 L HA -0.222 4.119 4.340 0.002 0.000 0.210 145 L C 2.552 179.424 176.870 0.004 0.000 1.076 145 L CA 1.112 55.942 54.840 -0.017 0.000 0.749 145 L CB -0.445 41.566 42.059 -0.080 0.000 0.893 145 L HN 0.308 nan 8.230 nan 0.000 0.432 146 I N -0.299 120.283 120.570 0.020 0.000 2.226 146 I HA -0.269 3.902 4.170 0.002 0.000 0.245 146 I C 2.641 178.863 176.117 0.175 0.000 1.100 146 I CA 1.221 62.571 61.300 0.084 0.000 1.374 146 I CB -0.178 37.870 38.000 0.080 0.000 1.057 146 I HN 0.254 nan 8.210 nan 0.000 0.413 147 E N 1.045 121.310 120.200 0.107 0.000 2.072 147 E HA -0.289 4.062 4.350 0.002 0.000 0.191 147 E C 2.117 178.770 176.600 0.089 0.000 0.985 147 E CA 1.455 57.912 56.400 0.095 0.000 0.801 147 E CB -0.193 29.540 29.700 0.055 0.000 0.750 147 E HN 0.438 nan 8.360 nan 0.000 0.452 148 Q N -0.374 119.468 119.800 0.070 0.000 2.096 148 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 148 Q C 2.024 178.080 176.000 0.093 0.000 0.982 148 Q CA 1.898 57.736 55.803 0.058 0.000 0.850 148 Q CB -0.336 28.419 28.738 0.029 0.000 0.901 148 Q HN 0.360 nan 8.270 nan 0.000 0.422 149 A N 0.760 123.668 122.820 0.145 0.000 1.930 149 A HA -0.170 4.151 4.320 0.002 0.000 0.217 149 A C 2.098 179.881 177.584 0.332 0.000 1.175 149 A CA 1.358 53.543 52.037 0.248 0.000 0.627 149 A CB -0.557 18.597 19.000 0.257 0.000 0.815 149 A HN 0.407 nan 8.150 nan 0.000 0.443 150 R N -0.061 120.617 120.500 0.296 0.000 2.073 150 R HA -0.135 4.206 4.340 0.002 0.000 0.234 150 R C 2.013 178.305 176.300 -0.013 0.000 1.134 150 R CA 1.665 57.776 56.100 0.018 0.000 0.952 150 R CB -0.254 30.051 30.300 0.008 0.000 0.850 150 R HN 0.671 nan 8.270 nan 0.000 0.433 151 E N -0.119 120.100 120.200 0.031 0.000 2.153 151 E HA -0.229 4.122 4.350 0.002 0.000 0.194 151 E C 2.068 178.679 176.600 0.018 0.000 0.988 151 E CA 0.722 57.130 56.400 0.015 0.000 0.811 151 E CB -0.155 29.558 29.700 0.021 0.000 0.746 151 E HN 0.286 nan 8.360 nan 0.000 0.466 152 R N 0.938 121.464 120.500 0.044 0.000 2.152 152 R HA -0.105 4.236 4.340 0.002 0.000 0.232 152 R C 2.310 178.633 176.300 0.038 0.000 1.117 152 R CA 0.588 56.716 56.100 0.047 0.000 0.981 152 R CB -0.161 30.182 30.300 0.072 0.000 0.870 152 R HN 0.196 nan 8.270 nan 0.000 0.451 153 L N -0.121 121.115 121.223 0.022 0.000 2.187 153 L HA -0.132 4.209 4.340 0.002 0.000 0.213 153 L C 0.844 177.709 176.870 -0.010 0.000 1.100 153 L CA 1.029 55.869 54.840 -0.000 0.000 0.765 153 L CB -0.413 41.604 42.059 -0.069 0.000 0.904 153 L HN 0.178 nan 8.230 nan 0.000 0.437 154 T N 0.000 114.547 114.554 -0.011 0.000 3.816 154 T HA 0.000 4.351 4.350 0.002 0.000 0.228 154 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 154 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 154 T HN 0.000 nan 8.240 nan 0.000 0.658