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 1tw9_1_H DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFN GRGAGECARQ VFALADQKYE DVRLTQETFV PLKATFPFGQ DATA SEQUENCE VPVLEVDGQQ LAQSQAICRY LAKTFGFAGA TPFESALIDS LADAYTDYRA DATA SEQUENCE EMXXXXXXXX XXXXXXXDKP KTDVLLPART KFLGFITKFL KKNSSGFLVG DATA SEQUENCE DKISWVDLLV AEHVADMTNR VPEYIEGFPE VKAHMERIQQ TPRIKKWIET DATA SEQUENCE RPETPF 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 V N 2.608 122.536 119.914 0.024 0.000 2.644 2 V HA -0.012 4.108 4.120 0.000 0.000 0.305 2 V C -0.681 175.366 176.094 -0.079 0.000 1.053 2 V CA 0.991 63.252 62.300 -0.066 0.000 1.186 2 V CB 0.096 31.856 31.823 -0.105 0.000 0.895 2 V HN 0.852 nan 8.190 nan 0.000 0.490 3 H N 6.241 125.155 119.070 -0.260 0.000 2.587 3 H HA 0.532 5.088 4.556 0.000 0.000 0.325 3 H C -1.482 173.714 175.328 -0.220 0.000 1.012 3 H CA -0.516 55.436 56.048 -0.160 0.000 1.213 3 H CB 0.824 30.543 29.762 -0.072 0.000 1.431 3 H HN 0.670 nan 8.280 nan 0.000 0.492 4 Y N 3.702 123.842 120.300 -0.267 0.000 2.331 4 Y HA 0.315 4.865 4.550 0.000 0.000 0.338 4 Y C 0.045 175.744 175.900 -0.335 0.000 0.992 4 Y CA -0.765 57.237 58.100 -0.164 0.000 1.121 4 Y CB 1.543 39.998 38.460 -0.009 0.000 1.184 4 Y HN 0.547 nan 8.280 nan 0.000 0.469 5 K N 4.398 124.777 120.400 -0.036 0.000 2.463 5 K HA 0.518 4.838 4.320 0.000 0.000 0.255 5 K C -1.909 174.788 176.600 0.162 0.000 0.942 5 K CA -0.544 55.753 56.287 0.017 0.000 0.814 5 K CB 1.098 33.596 32.500 -0.003 0.000 1.122 5 K HN 0.720 nan 8.250 nan 0.000 0.425 6 L N 4.076 125.436 121.223 0.230 0.000 2.296 6 L HA 0.480 4.821 4.340 0.000 0.000 0.286 6 L C -1.040 175.940 176.870 0.183 0.000 1.023 6 L CA -0.350 54.625 54.840 0.224 0.000 0.812 6 L CB 1.932 44.162 42.059 0.285 0.000 1.223 6 L HN 0.753 nan 8.230 nan 0.000 0.421 7 T N 4.322 118.957 114.554 0.135 0.000 2.779 7 T HA 0.530 4.880 4.350 0.000 0.000 0.280 7 T C -1.156 173.578 174.700 0.056 0.000 0.987 7 T CA -0.185 61.971 62.100 0.093 0.000 0.966 7 T CB 1.366 70.289 68.868 0.092 0.000 0.933 7 T HN 0.530 nan 8.240 nan 0.000 0.442 8 Y N 2.227 122.439 120.300 -0.147 0.000 2.958 8 Y HA 0.627 5.177 4.550 0.000 0.000 0.315 8 Y C -1.540 174.176 175.900 -0.306 0.000 1.541 8 Y CA -2.061 55.856 58.100 -0.305 0.000 1.087 8 Y CB 0.643 39.033 38.460 -0.116 0.000 1.593 8 Y HN 0.512 nan 8.280 nan 0.000 0.446 9 F N 1.252 120.691 119.950 -0.850 0.000 2.390 9 F HA 0.229 4.756 4.527 0.001 0.000 0.307 9 F C 0.865 176.571 175.800 -0.156 0.000 1.227 9 F CA -0.347 57.388 58.000 -0.441 0.000 1.179 9 F CB 0.100 38.846 39.000 -0.422 0.000 1.280 9 F HN 0.368 nan 8.300 nan 0.000 0.548 10 N N 0.535 119.343 118.700 0.181 0.000 2.895 10 N HA 0.395 5.135 4.740 0.000 0.000 0.277 10 N C -0.510 174.918 175.510 -0.136 0.000 1.185 10 N CA 0.134 53.224 53.050 0.067 0.000 1.106 10 N CB -0.411 38.126 38.487 0.083 0.000 1.422 10 N HN 0.770 nan 8.380 nan 0.000 0.521 11 G N 0.956 109.558 108.800 -0.331 0.000 2.523 11 G HA2 0.200 4.160 3.960 0.000 0.000 0.291 11 G HA3 0.200 4.160 3.960 0.000 0.000 0.291 11 G C 0.308 175.024 174.900 -0.308 0.000 1.450 11 G CA -0.669 43.908 45.100 -0.872 0.000 0.790 11 G HN 0.318 nan 8.290 nan 0.000 0.496 12 R N -0.093 120.251 120.500 -0.261 0.000 2.078 12 R HA 0.314 4.654 4.340 0.000 0.000 0.224 12 R C 2.075 178.444 176.300 0.114 0.000 1.149 12 R CA 1.428 57.533 56.100 0.009 0.000 0.916 12 R CB -0.848 29.463 30.300 0.019 0.000 0.821 12 R HN 1.453 nan 8.270 nan 0.000 0.434 13 G N 0.179 109.078 108.800 0.164 0.000 2.582 13 G HA2 -0.397 3.563 3.960 0.000 0.000 0.288 13 G HA3 -0.397 3.563 3.960 0.000 0.000 0.288 13 G C 0.709 175.696 174.900 0.145 0.000 1.247 13 G CA 0.518 45.853 45.100 0.392 0.000 0.972 13 G HN 0.567 nan 8.290 nan 0.000 0.557 14 A N -0.139 122.688 122.820 0.012 0.000 2.206 14 A HA 0.474 4.794 4.320 0.000 0.000 0.211 14 A C 2.493 179.743 177.584 -0.556 0.000 1.158 14 A CA 1.828 53.734 52.037 -0.218 0.000 0.761 14 A CB -0.522 18.431 19.000 -0.079 0.000 0.801 14 A HN 2.034 nan 8.150 nan 0.000 0.473 15 G N -0.782 107.424 108.800 -0.989 0.000 2.662 15 G HA2 0.029 3.989 3.960 0.000 0.000 0.212 15 G HA3 0.029 3.989 3.960 0.000 0.000 0.212 15 G C 1.275 176.047 174.900 -0.213 0.000 1.141 15 G CA 0.817 45.525 45.100 -0.654 0.000 0.797 15 G HN 0.489 nan 8.290 nan 0.000 0.531 16 E N 0.034 120.169 120.200 -0.109 0.000 2.106 16 E HA -0.108 4.242 4.350 0.000 0.000 0.192 16 E C 2.288 178.872 176.600 -0.027 0.000 0.984 16 E CA 0.942 57.358 56.400 0.026 0.000 0.806 16 E CB -0.755 28.998 29.700 0.089 0.000 0.750 16 E HN 0.255 nan 8.360 nan 0.000 0.458 17 C N -0.149 119.118 119.300 -0.055 0.000 2.432 17 C HA 0.012 4.472 4.460 0.000 0.000 0.277 17 C C 2.757 177.647 174.990 -0.167 0.000 1.249 17 C CA 1.393 60.375 59.018 -0.061 0.000 1.725 17 C CB -1.324 26.418 27.740 0.003 0.000 2.028 17 C HN 0.564 nan 8.230 nan 0.000 0.477 18 A N 0.561 123.249 122.820 -0.221 0.000 1.908 18 A HA -0.192 4.129 4.320 0.000 0.000 0.218 18 A C 2.307 179.626 177.584 -0.441 0.000 1.181 18 A CA 1.691 53.507 52.037 -0.369 0.000 0.627 18 A CB -0.657 18.145 19.000 -0.330 0.000 0.818 18 A HN 0.762 nan 8.150 nan 0.000 0.445 19 R N -0.673 119.651 120.500 -0.293 0.000 2.096 19 R HA -0.144 4.197 4.340 0.000 0.000 0.235 19 R C 2.403 178.360 176.300 -0.572 0.000 1.127 19 R CA 1.564 57.434 56.100 -0.383 0.000 0.968 19 R CB -0.344 29.825 30.300 -0.217 0.000 0.861 19 R HN 0.695 nan 8.270 nan 0.000 0.440 20 Q N 0.140 119.685 119.800 -0.425 0.000 2.119 20 Q HA -0.097 4.244 4.340 0.000 0.000 0.201 20 Q C 2.227 178.007 176.000 -0.366 0.000 0.972 20 Q CA 1.246 56.826 55.803 -0.371 0.000 0.847 20 Q CB 0.039 28.683 28.738 -0.156 0.000 0.903 20 Q HN 0.171 nan 8.270 nan 0.000 0.433 21 V N 0.364 120.048 119.914 -0.384 0.000 2.343 21 V HA -0.240 3.880 4.120 0.000 0.000 0.247 21 V C 1.859 177.683 176.094 -0.450 0.000 1.051 21 V CA 1.689 63.742 62.300 -0.412 0.000 1.036 21 V CB -0.590 30.997 31.823 -0.393 0.000 0.654 21 V HN 0.244 nan 8.190 nan 0.000 0.451 22 F N 0.889 120.536 119.950 -0.504 0.000 2.134 22 F HA -0.136 4.391 4.527 0.000 0.000 0.299 22 F C 2.435 177.970 175.800 -0.441 0.000 1.097 22 F CA 1.263 58.923 58.000 -0.568 0.000 1.264 22 F CB -1.203 37.346 39.000 -0.752 0.000 1.001 22 F HN 0.094 nan 8.300 nan 0.000 0.479 23 A N 0.198 122.874 122.820 -0.240 0.000 1.883 23 A HA -0.168 4.152 4.320 0.000 0.000 0.217 23 A C 2.328 179.797 177.584 -0.192 0.000 1.186 23 A CA 1.526 53.436 52.037 -0.211 0.000 0.624 23 A CB -1.135 17.695 19.000 -0.284 0.000 0.822 23 A HN 0.377 nan 8.150 nan 0.000 0.444 24 L N -1.019 120.027 121.223 -0.296 0.000 2.083 24 L HA -0.196 4.144 4.340 0.000 0.000 0.209 24 L C 2.864 179.605 176.870 -0.216 0.000 1.083 24 L CA 1.175 55.798 54.840 -0.363 0.000 0.752 24 L CB -0.425 41.150 42.059 -0.808 0.000 0.899 24 L HN 0.480 nan 8.230 nan 0.000 0.433 25 A N -1.233 121.462 122.820 -0.209 0.000 2.208 25 A HA -0.131 4.189 4.320 0.000 0.000 0.209 25 A C 0.819 178.287 177.584 -0.193 0.000 1.161 25 A CA 0.648 52.584 52.037 -0.168 0.000 0.782 25 A CB -0.312 18.256 19.000 -0.719 0.000 0.816 25 A HN 0.541 nan 8.150 nan 0.000 0.477 26 D N -1.192 119.121 120.400 -0.144 0.000 2.686 26 D HA -0.188 4.452 4.640 0.000 0.000 0.235 26 D C -0.019 176.217 176.300 -0.106 0.000 1.160 26 D CA 1.291 55.239 54.000 -0.086 0.000 0.645 26 D CB -1.207 39.573 40.800 -0.034 0.000 1.039 26 D HN 0.636 nan 8.370 nan 0.000 0.423 27 Q N 0.750 120.449 119.800 -0.167 0.000 2.290 27 Q HA 0.405 4.745 4.340 0.000 0.000 0.259 27 Q C -0.569 175.407 176.000 -0.040 0.000 0.941 27 Q CA -0.588 55.136 55.803 -0.132 0.000 0.912 27 Q CB 0.929 29.471 28.738 -0.327 0.000 1.244 27 Q HN 0.196 nan 8.270 nan 0.000 0.441 28 K N 3.179 123.581 120.400 0.002 0.000 2.401 28 K HA 0.252 4.572 4.320 0.000 0.000 0.278 28 K C -0.914 175.667 176.600 -0.032 0.000 1.018 28 K CA 0.111 56.386 56.287 -0.020 0.000 0.981 28 K CB 0.315 32.818 32.500 0.005 0.000 0.933 28 K HN 0.667 nan 8.250 nan 0.000 0.477 29 Y N -1.591 118.493 120.300 -0.359 0.000 2.638 29 Y HA 0.346 4.897 4.550 0.000 0.000 0.335 29 Y C -1.220 174.523 175.900 -0.262 0.000 1.155 29 Y CA -1.447 56.384 58.100 -0.448 0.000 1.046 29 Y CB 1.008 38.786 38.460 -1.138 0.000 1.303 29 Y HN 0.423 nan 8.280 nan 0.000 0.460 30 E N 1.556 121.636 120.200 -0.199 0.000 2.130 30 E HA 0.150 4.500 4.350 0.000 0.000 0.284 30 E C -1.397 175.133 176.600 -0.116 0.000 1.018 30 E CA -0.465 55.830 56.400 -0.174 0.000 0.817 30 E CB 0.797 30.480 29.700 -0.028 0.000 1.078 30 E HN 0.510 nan 8.360 nan 0.000 0.396 31 D N 3.776 124.019 120.400 -0.262 0.000 2.500 31 D HA 0.107 4.747 4.640 0.000 0.000 0.219 31 D C -1.020 175.315 176.300 0.058 0.000 1.137 31 D CA -0.459 53.524 54.000 -0.027 0.000 0.946 31 D CB 0.442 41.176 40.800 -0.110 0.000 1.022 31 D HN 0.043 nan 8.370 nan 0.000 0.518 32 V N 5.080 125.058 119.914 0.105 0.000 2.432 32 V HA 0.347 4.468 4.120 0.000 0.000 0.271 32 V C 0.651 176.809 176.094 0.107 0.000 1.046 32 V CA -0.354 62.005 62.300 0.098 0.000 0.945 32 V CB 0.900 32.787 31.823 0.106 0.000 0.992 32 V HN 0.331 nan 8.190 nan 0.000 0.471 33 R N 5.518 126.074 120.500 0.094 0.000 2.320 33 R HA 0.577 4.917 4.340 0.000 0.000 0.319 33 R C -1.062 175.294 176.300 0.093 0.000 0.969 33 R CA -0.524 55.631 56.100 0.092 0.000 0.857 33 R CB 1.334 31.693 30.300 0.099 0.000 1.160 33 R HN 0.604 nan 8.270 nan 0.000 0.491 34 L N 2.093 123.364 121.223 0.080 0.000 2.357 34 L HA 0.415 4.755 4.340 0.000 0.000 0.273 34 L C 1.109 178.125 176.870 0.242 0.000 1.080 34 L CA -0.720 54.210 54.840 0.150 0.000 0.803 34 L CB 1.292 43.447 42.059 0.161 0.000 1.174 34 L HN 0.607 nan 8.230 nan 0.000 0.443 35 T N -2.081 112.605 114.554 0.219 0.000 2.816 35 T HA 0.119 4.470 4.350 0.000 0.000 0.282 35 T C 0.811 175.678 174.700 0.280 0.000 0.993 35 T CA -0.755 61.467 62.100 0.203 0.000 0.994 35 T CB 1.300 70.247 68.868 0.132 0.000 1.025 35 T HN 0.488 nan 8.240 nan 0.000 0.529 36 Q N 0.211 120.119 119.800 0.179 0.000 2.124 36 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 36 Q C 2.139 178.298 176.000 0.264 0.000 0.977 36 Q CA 1.808 57.739 55.803 0.212 0.000 0.850 36 Q CB -0.312 28.435 28.738 0.015 0.000 0.901 36 Q HN 0.986 nan 8.270 nan 0.000 0.429 37 E N 0.126 120.426 120.200 0.167 0.000 2.106 37 E HA -0.156 4.195 4.350 0.000 0.000 0.192 37 E C 1.862 178.550 176.600 0.147 0.000 0.984 37 E CA 1.650 58.129 56.400 0.132 0.000 0.806 37 E CB 0.085 29.837 29.700 0.086 0.000 0.750 37 E HN 0.319 nan 8.360 nan 0.000 0.458 38 T N -1.315 113.346 114.554 0.178 0.000 3.043 38 T HA -0.100 4.250 4.350 0.000 0.000 0.263 38 T C 1.591 176.426 174.700 0.225 0.000 1.094 38 T CA 0.610 62.808 62.100 0.164 0.000 1.127 38 T CB -0.418 68.531 68.868 0.135 0.000 0.905 38 T HN 0.291 nan 8.240 nan 0.000 0.490 39 F N 2.093 122.147 119.950 0.173 0.000 2.113 39 F HA 0.058 4.585 4.527 0.000 0.000 0.297 39 F C 2.131 178.057 175.800 0.211 0.000 1.103 39 F CA 1.029 59.163 58.000 0.222 0.000 1.248 39 F CB -0.727 38.453 39.000 0.299 0.000 0.999 39 F HN 0.015 nan 8.300 nan 0.000 0.475 40 V N 2.223 122.125 119.914 -0.019 0.000 2.282 40 V HA -0.273 3.847 4.120 0.000 0.000 0.249 40 V C -0.272 175.702 176.094 -0.200 0.000 1.057 40 V CA 2.614 64.806 62.300 -0.180 0.000 1.032 40 V CB -2.069 29.774 31.823 0.033 0.000 0.645 40 V HN 0.300 nan 8.190 nan 0.000 0.447 41 P HA -0.093 nan 4.420 nan 0.000 0.222 41 P C 1.507 178.728 177.300 -0.131 0.000 1.147 41 P CA 1.310 64.359 63.100 -0.086 0.000 0.790 41 P CB -0.065 31.614 31.700 -0.036 0.000 0.780 42 L N -1.159 119.965 121.223 -0.164 0.000 2.592 42 L HA 0.136 4.476 4.340 0.000 0.000 0.227 42 L C 2.234 178.898 176.870 -0.344 0.000 1.127 42 L CA 0.274 54.984 54.840 -0.217 0.000 0.884 42 L CB -0.464 41.563 42.059 -0.053 0.000 1.065 42 L HN -0.084 nan 8.230 nan 0.000 0.457 43 K N 1.076 121.283 120.400 -0.322 0.000 2.103 43 K HA -0.161 4.160 4.320 0.000 0.000 0.207 43 K C 2.150 178.688 176.600 -0.104 0.000 1.048 43 K CA 1.515 57.692 56.287 -0.184 0.000 0.930 43 K CB -0.181 32.182 32.500 -0.228 0.000 0.716 43 K HN 0.301 nan 8.250 nan 0.000 0.444 44 A N 1.109 123.826 122.820 -0.172 0.000 2.178 44 A HA -0.119 4.201 4.320 0.000 0.000 0.218 44 A C 2.017 179.460 177.584 -0.235 0.000 1.157 44 A CA 1.843 53.791 52.037 -0.148 0.000 0.689 44 A CB -0.747 18.180 19.000 -0.121 0.000 0.787 44 A HN 0.491 nan 8.150 nan 0.000 0.465 45 T N -3.561 110.717 114.554 -0.461 0.000 3.100 45 T HA 0.310 4.661 4.350 0.000 0.000 0.253 45 T C 0.242 174.580 174.700 -0.604 0.000 1.118 45 T CA -0.247 61.520 62.100 -0.555 0.000 1.058 45 T CB -0.508 67.958 68.868 -0.670 0.000 0.953 45 T HN 0.183 nan 8.240 nan 0.000 0.515 46 F N 1.371 121.303 119.950 -0.030 0.000 2.397 46 F HA 0.449 4.976 4.527 0.000 0.000 0.331 46 F C -1.392 174.355 175.800 -0.088 0.000 1.090 46 F CA -2.975 55.018 58.000 -0.012 0.000 1.065 46 F CB 1.252 40.300 39.000 0.079 0.000 1.184 46 F HN -0.192 nan 8.300 nan 0.000 0.499 47 P HA -0.174 nan 4.420 nan 0.000 0.216 47 P C 0.323 177.228 177.300 -0.659 0.000 1.150 47 P CA 1.767 64.618 63.100 -0.416 0.000 0.843 47 P CB 0.030 31.386 31.700 -0.573 0.000 0.787 48 F N -3.348 116.685 119.950 0.138 0.000 2.791 48 F HA 0.455 4.982 4.527 0.000 0.000 0.316 48 F C 1.406 177.300 175.800 0.156 0.000 1.134 48 F CA -0.025 58.044 58.000 0.115 0.000 1.222 48 F CB 0.135 39.189 39.000 0.089 0.000 1.034 48 F HN -0.088 nan 8.300 nan 0.000 0.516 49 G N 0.630 109.603 108.800 0.289 0.000 2.148 49 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 49 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 49 G C -0.019 175.141 174.900 0.434 0.000 0.981 49 G CA 0.104 45.386 45.100 0.304 0.000 0.670 49 G HN 0.433 nan 8.290 nan 0.000 0.528 50 Q N -1.761 118.288 119.800 0.415 0.000 2.544 50 Q HA 0.765 5.106 4.340 0.000 0.000 0.291 50 Q C -1.006 175.008 176.000 0.023 0.000 1.068 50 Q CA -0.974 55.019 55.803 0.316 0.000 0.785 50 Q CB 3.031 31.917 28.738 0.248 0.000 1.481 50 Q HN 0.239 nan 8.270 nan 0.000 0.430 51 V N 2.048 121.881 119.914 -0.134 0.000 2.680 51 V HA 0.584 4.704 4.120 0.000 0.000 0.309 51 V C -2.337 173.793 176.094 0.060 0.000 1.052 51 V CA -1.880 60.251 62.300 -0.282 0.000 0.908 51 V CB 2.331 33.697 31.823 -0.761 0.000 1.001 51 V HN 0.668 nan 8.190 nan 0.000 0.431 52 P HA 0.514 nan 4.420 nan 0.000 0.282 52 P C -1.543 175.735 177.300 -0.036 0.000 1.259 52 P CA -0.396 62.703 63.100 -0.001 0.000 0.826 52 P CB 1.988 33.605 31.700 -0.138 0.000 1.064 53 V N 2.352 122.248 119.914 -0.029 0.000 2.686 53 V HA 0.268 4.388 4.120 0.000 0.000 0.306 53 V C -0.100 176.040 176.094 0.078 0.000 1.065 53 V CA -0.796 61.530 62.300 0.042 0.000 0.894 53 V CB 1.901 33.790 31.823 0.110 0.000 1.004 53 V HN 0.445 nan 8.190 nan 0.000 0.424 54 L N 4.002 125.269 121.223 0.074 0.000 2.307 54 L HA 0.610 4.951 4.340 0.000 0.000 0.282 54 L C -0.053 176.881 176.870 0.107 0.000 1.051 54 L CA 0.485 55.393 54.840 0.113 0.000 0.804 54 L CB 1.274 43.395 42.059 0.104 0.000 1.197 54 L HN 0.709 nan 8.230 nan 0.000 0.431 55 E N 3.949 124.227 120.200 0.130 0.000 2.165 55 E HA 0.431 4.782 4.350 0.000 0.000 0.266 55 E C -1.389 175.271 176.600 0.100 0.000 0.889 55 E CA -0.738 55.720 56.400 0.097 0.000 0.756 55 E CB 2.159 31.920 29.700 0.101 0.000 1.131 55 E HN 0.415 nan 8.360 nan 0.000 0.411 56 V N 3.764 123.718 119.914 0.066 0.000 2.313 56 V HA 0.075 4.196 4.120 0.000 0.000 0.278 56 V C -0.344 175.748 176.094 -0.002 0.000 1.017 56 V CA -0.693 61.623 62.300 0.026 0.000 0.823 56 V CB 1.022 32.892 31.823 0.078 0.000 1.010 56 V HN 0.764 nan 8.190 nan 0.000 0.443 57 D N 4.655 125.056 120.400 0.002 0.000 2.686 57 D HA -0.194 4.446 4.640 0.000 0.000 0.235 57 D C 1.372 177.709 176.300 0.061 0.000 1.160 57 D CA 1.879 55.912 54.000 0.054 0.000 0.645 57 D CB -1.100 39.703 40.800 0.004 0.000 1.039 57 D HN 1.329 nan 8.370 nan 0.000 0.423 58 G N -1.334 107.527 108.800 0.101 0.000 2.199 58 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 58 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 58 G C 0.089 175.013 174.900 0.040 0.000 0.982 58 G CA 0.170 45.315 45.100 0.075 0.000 0.632 58 G HN 0.381 nan 8.290 nan 0.000 0.529 59 Q N 0.857 120.671 119.800 0.023 0.000 2.278 59 Q HA 0.468 4.808 4.340 0.000 0.000 0.257 59 Q C 0.334 176.331 176.000 -0.004 0.000 0.928 59 Q CA -0.122 55.679 55.803 -0.003 0.000 0.932 59 Q CB 1.220 29.944 28.738 -0.024 0.000 1.221 59 Q HN 0.671 nan 8.270 nan 0.000 0.434 60 Q N 1.459 121.256 119.800 -0.004 0.000 2.293 60 Q HA 0.512 4.852 4.340 0.000 0.000 0.251 60 Q C -0.701 175.285 176.000 -0.023 0.000 0.930 60 Q CA -0.492 55.318 55.803 0.010 0.000 0.893 60 Q CB 1.145 29.901 28.738 0.031 0.000 1.215 60 Q HN 0.310 nan 8.270 nan 0.000 0.425 61 L N 1.665 122.880 121.223 -0.013 0.000 2.441 61 L HA 0.667 5.007 4.340 0.000 0.000 0.270 61 L C -1.474 175.416 176.870 0.033 0.000 0.973 61 L CA -0.211 54.610 54.840 -0.031 0.000 0.842 61 L CB 1.561 43.528 42.059 -0.153 0.000 1.239 61 L HN 0.709 nan 8.230 nan 0.000 0.406 62 A N 3.686 126.572 122.820 0.111 0.000 2.256 62 A HA 0.913 5.234 4.320 0.000 0.000 0.318 62 A C -1.003 176.657 177.584 0.128 0.000 1.103 62 A CA -0.232 51.909 52.037 0.174 0.000 0.860 62 A CB 0.840 20.055 19.000 0.360 0.000 1.182 62 A HN 0.754 nan 8.150 nan 0.000 0.501 63 Q N -0.162 119.690 119.800 0.087 0.000 2.710 63 Q HA -0.119 4.221 4.340 0.000 0.000 0.178 63 Q C 0.534 176.514 176.000 -0.032 0.000 1.358 63 Q CA 0.674 56.487 55.803 0.016 0.000 0.379 63 Q CB -1.447 27.273 28.738 -0.029 0.000 0.558 63 Q HN 1.086 nan 8.270 nan 0.000 0.321 64 S N 1.873 117.549 115.700 -0.040 0.000 2.359 64 S HA -0.253 4.218 4.470 0.000 0.000 0.223 64 S C 1.438 175.977 174.600 -0.100 0.000 1.039 64 S CA 2.295 60.450 58.200 -0.075 0.000 1.042 64 S CB 0.204 63.378 63.200 -0.044 0.000 0.915 64 S HN 0.560 nan 8.310 nan 0.000 0.439 65 Q N -0.032 119.735 119.800 -0.055 0.000 2.167 65 Q HA 0.024 4.364 4.340 0.000 0.000 0.202 65 Q C 2.497 178.348 176.000 -0.249 0.000 0.970 65 Q CA 1.140 56.879 55.803 -0.106 0.000 0.855 65 Q CB -0.320 28.475 28.738 0.096 0.000 0.911 65 Q HN 0.686 nan 8.270 nan 0.000 0.438 66 A N 1.046 123.781 122.820 -0.141 0.000 1.902 66 A HA -0.165 4.155 4.320 0.000 0.000 0.217 66 A C 2.012 179.500 177.584 -0.160 0.000 1.181 66 A CA 1.051 53.011 52.037 -0.128 0.000 0.623 66 A CB -0.525 18.437 19.000 -0.062 0.000 0.818 66 A HN 0.274 nan 8.150 nan 0.000 0.443 67 I N -0.774 119.700 120.570 -0.160 0.000 2.202 67 I HA -0.299 3.871 4.170 0.000 0.000 0.242 67 I C 2.490 178.449 176.117 -0.263 0.000 1.091 67 I CA 1.099 62.310 61.300 -0.148 0.000 1.368 67 I CB -0.423 37.499 38.000 -0.131 0.000 1.058 67 I HN 0.375 nan 8.210 nan 0.000 0.410 68 C N 0.231 119.278 119.300 -0.421 0.000 2.429 68 C HA -0.150 4.311 4.460 0.000 0.000 0.277 68 C C 2.963 177.378 174.990 -0.958 0.000 1.262 68 C CA 0.840 59.474 59.018 -0.640 0.000 1.733 68 C CB -1.157 26.198 27.740 -0.640 0.000 2.010 68 C HN 0.450 nan 8.230 nan 0.000 0.483 69 R N -0.559 119.285 120.500 -1.094 0.000 2.075 69 R HA -0.152 4.188 4.340 0.000 0.000 0.232 69 R C 2.306 178.336 176.300 -0.450 0.000 1.126 69 R CA 1.675 57.191 56.100 -0.972 0.000 0.963 69 R CB -0.614 29.343 30.300 -0.572 0.000 0.858 69 R HN 0.649 nan 8.270 nan 0.000 0.435 70 Y N 1.443 121.503 120.300 -0.400 0.000 2.097 70 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 70 Y C 1.875 177.585 175.900 -0.317 0.000 1.152 70 Y CA 1.928 59.862 58.100 -0.277 0.000 1.136 70 Y CB -0.453 37.885 38.460 -0.204 0.000 0.975 70 Y HN 0.029 nan 8.280 nan 0.000 0.498 71 L N -0.129 120.817 121.223 -0.462 0.000 2.046 71 L HA -0.221 4.119 4.340 0.000 0.000 0.208 71 L C 2.836 179.465 176.870 -0.402 0.000 1.077 71 L CA 1.242 55.752 54.840 -0.550 0.000 0.747 71 L CB -1.119 40.618 42.059 -0.537 0.000 0.896 71 L HN 0.369 nan 8.230 nan 0.000 0.432 72 A N 0.140 122.769 122.820 -0.318 0.000 1.933 72 A HA -0.217 4.103 4.320 0.000 0.000 0.218 72 A C 2.328 179.831 177.584 -0.135 0.000 1.175 72 A CA 1.702 53.691 52.037 -0.080 0.000 0.628 72 A CB -0.343 18.613 19.000 -0.072 0.000 0.814 72 A HN 0.326 nan 8.150 nan 0.000 0.444 73 K N -0.880 119.361 120.400 -0.265 0.000 2.057 73 K HA -0.087 4.233 4.320 0.000 0.000 0.207 73 K C 2.064 178.438 176.600 -0.376 0.000 1.049 73 K CA 1.695 57.827 56.287 -0.258 0.000 0.931 73 K CB -0.387 31.978 32.500 -0.224 0.000 0.714 73 K HN 0.464 nan 8.250 nan 0.000 0.440 74 T N 0.493 114.675 114.554 -0.619 0.000 2.759 74 T HA -0.118 4.233 4.350 0.000 0.000 0.269 74 T C 1.319 175.554 174.700 -0.775 0.000 1.042 74 T CA 1.369 62.969 62.100 -0.833 0.000 1.140 74 T CB -0.162 67.904 68.868 -1.336 0.000 0.864 74 T HN 0.175 nan 8.240 nan 0.000 0.455 75 F N -0.135 119.682 119.950 -0.222 0.000 2.704 75 F HA 0.419 4.946 4.527 0.000 0.000 0.304 75 F C 1.695 177.173 175.800 -0.537 0.000 1.094 75 F CA -0.192 57.683 58.000 -0.210 0.000 1.275 75 F CB 0.697 39.697 39.000 -0.000 0.000 1.073 75 F HN 0.260 nan 8.300 nan 0.000 0.586 76 G N 0.520 109.064 108.800 -0.427 0.000 2.167 76 G HA2 -0.273 3.688 3.960 0.000 0.000 0.194 76 G HA3 -0.273 3.688 3.960 0.000 0.000 0.194 76 G C -0.101 174.292 174.900 -0.844 0.000 1.027 76 G CA -0.484 44.250 45.100 -0.609 0.000 0.717 76 G HN 0.368 nan 8.290 nan 0.000 0.501 77 F N -0.073 119.876 119.950 -0.001 0.000 2.881 77 F HA 0.601 5.128 4.527 0.000 0.000 0.343 77 F C 1.154 177.019 175.800 0.108 0.000 1.233 77 F CA 0.201 58.209 58.000 0.014 0.000 1.262 77 F CB 1.217 40.224 39.000 0.011 0.000 0.980 77 F HN 0.362 nan 8.300 nan 0.000 0.506 78 A N 0.445 123.359 122.820 0.158 0.000 2.610 78 A HA 0.656 4.976 4.320 0.000 0.000 0.290 78 A C 0.829 178.466 177.584 0.088 0.000 1.001 78 A CA 0.034 52.196 52.037 0.209 0.000 1.004 78 A CB -0.450 18.647 19.000 0.162 0.000 1.220 78 A HN 0.623 nan 8.150 nan 0.000 0.507 79 G N -1.612 107.210 108.800 0.037 0.000 2.746 79 G HA2 0.276 4.236 3.960 0.000 0.000 0.685 79 G HA3 0.276 4.236 3.960 0.000 0.000 0.685 79 G C 0.720 175.619 174.900 -0.001 0.000 1.350 79 G CA -0.318 44.790 45.100 0.013 0.000 0.837 79 G HN 1.505 nan 8.290 nan 0.000 0.564 80 A N -0.504 122.322 122.820 0.010 0.000 2.081 80 A HA 0.622 4.942 4.320 0.000 0.000 0.214 80 A C 1.572 179.166 177.584 0.018 0.000 1.158 80 A CA 2.447 54.486 52.037 0.004 0.000 0.724 80 A CB -0.111 18.897 19.000 0.014 0.000 0.826 80 A HN 2.506 nan 8.150 nan 0.000 0.463 81 T N -6.146 108.433 114.554 0.042 0.000 2.865 81 T HA 0.531 4.881 4.350 0.000 0.000 0.294 81 T C -2.643 172.101 174.700 0.073 0.000 1.119 81 T CA -1.346 60.788 62.100 0.057 0.000 1.007 81 T CB 1.417 70.335 68.868 0.083 0.000 1.225 81 T HN -0.159 nan 8.240 nan 0.000 0.515 82 P HA 0.045 nan 4.420 nan 0.000 0.218 82 P C 1.047 178.425 177.300 0.130 0.000 1.148 82 P CA 0.566 63.720 63.100 0.090 0.000 0.822 82 P CB -0.060 31.692 31.700 0.087 0.000 0.784 83 F N 0.687 120.648 119.950 0.018 0.000 2.206 83 F HA -0.084 4.443 4.527 0.000 0.000 0.298 83 F C 2.057 177.873 175.800 0.027 0.000 1.090 83 F CA 1.373 59.387 58.000 0.023 0.000 1.323 83 F CB -0.353 38.659 39.000 0.020 0.000 1.028 83 F HN -0.118 nan 8.300 nan 0.000 0.492 84 E N -0.858 119.429 120.200 0.144 0.000 2.058 84 E HA -0.243 4.107 4.350 0.000 0.000 0.194 84 E C 2.365 178.948 176.600 -0.030 0.000 0.997 84 E CA 1.409 57.836 56.400 0.046 0.000 0.801 84 E CB -0.489 29.253 29.700 0.069 0.000 0.746 84 E HN 0.288 nan 8.360 nan 0.000 0.450 85 S N 0.190 115.891 115.700 0.002 0.000 2.370 85 S HA -0.206 4.264 4.470 0.000 0.000 0.226 85 S C 2.035 176.615 174.600 -0.033 0.000 1.033 85 S CA 1.261 59.471 58.200 0.017 0.000 1.011 85 S CB -0.119 63.110 63.200 0.048 0.000 0.852 85 S HN 0.363 nan 8.310 nan 0.000 0.457 86 A N 0.919 123.673 122.820 -0.109 0.000 1.930 86 A HA 0.112 4.433 4.320 0.000 0.000 0.217 86 A C 2.169 179.608 177.584 -0.240 0.000 1.175 86 A CA 1.111 53.045 52.037 -0.172 0.000 0.627 86 A CB -0.629 18.217 19.000 -0.256 0.000 0.815 86 A HN 0.553 nan 8.150 nan 0.000 0.443 87 L N -0.526 120.510 121.223 -0.311 0.000 2.017 87 L HA -0.178 4.162 4.340 0.000 0.000 0.208 87 L C 2.479 179.209 176.870 -0.232 0.000 1.073 87 L CA 1.272 55.963 54.840 -0.249 0.000 0.745 87 L CB -0.526 41.439 42.059 -0.157 0.000 0.894 87 L HN 0.372 nan 8.230 nan 0.000 0.432 88 I N -0.065 120.374 120.570 -0.218 0.000 2.151 88 I HA -0.361 3.809 4.170 0.000 0.000 0.243 88 I C 2.162 178.062 176.117 -0.362 0.000 1.080 88 I CA 1.416 62.516 61.300 -0.334 0.000 1.339 88 I CB -0.475 37.341 38.000 -0.306 0.000 1.039 88 I HN 0.301 nan 8.210 nan 0.000 0.409 89 D N 0.547 120.853 120.400 -0.157 0.000 2.116 89 D HA -0.192 4.449 4.640 0.000 0.000 0.193 89 D C 2.391 178.634 176.300 -0.096 0.000 0.998 89 D CA 1.975 55.954 54.000 -0.034 0.000 0.836 89 D CB -0.353 40.471 40.800 0.040 0.000 0.951 89 D HN 0.408 nan 8.370 nan 0.000 0.449 90 S N 0.027 115.641 115.700 -0.144 0.000 2.382 90 S HA -0.119 4.352 4.470 0.000 0.000 0.228 90 S C 2.244 176.740 174.600 -0.173 0.000 1.027 90 S CA 0.658 58.777 58.200 -0.135 0.000 0.991 90 S CB -0.652 62.464 63.200 -0.139 0.000 0.823 90 S HN 0.245 nan 8.310 nan 0.000 0.469 91 L N 1.238 122.287 121.223 -0.291 0.000 2.056 91 L HA 0.047 4.388 4.340 0.000 0.000 0.207 91 L C 3.165 179.950 176.870 -0.142 0.000 1.078 91 L CA 1.201 55.849 54.840 -0.321 0.000 0.749 91 L CB -0.684 41.077 42.059 -0.497 0.000 0.901 91 L HN 0.490 nan 8.230 nan 0.000 0.433 92 A N -0.800 121.901 122.820 -0.199 0.000 2.014 92 A HA -0.179 4.141 4.320 0.000 0.000 0.218 92 A C 1.847 179.479 177.584 0.079 0.000 1.163 92 A CA 1.552 53.533 52.037 -0.093 0.000 0.652 92 A CB -0.339 18.525 19.000 -0.227 0.000 0.808 92 A HN 0.316 nan 8.150 nan 0.000 0.449 93 D N 0.044 120.465 120.400 0.034 0.000 2.149 93 D HA 0.041 4.681 4.640 0.000 0.000 0.201 93 D C 2.246 178.581 176.300 0.058 0.000 0.972 93 D CA 1.302 55.331 54.000 0.049 0.000 0.835 93 D CB -0.305 40.505 40.800 0.017 0.000 0.966 93 D HN 0.380 nan 8.370 nan 0.000 0.476 94 A N 0.171 123.032 122.820 0.070 0.000 1.933 94 A HA -0.225 4.095 4.320 0.000 0.000 0.218 94 A C 2.161 179.846 177.584 0.167 0.000 1.175 94 A CA 1.195 53.319 52.037 0.146 0.000 0.628 94 A CB -1.017 18.091 19.000 0.181 0.000 0.814 94 A HN 0.324 nan 8.150 nan 0.000 0.444 95 Y N 1.383 121.680 120.300 -0.004 0.000 2.097 95 Y HA -0.237 4.313 4.550 0.001 0.000 0.282 95 Y C 2.660 178.461 175.900 -0.165 0.000 1.152 95 Y CA 2.445 60.373 58.100 -0.287 0.000 1.136 95 Y CB -0.888 37.489 38.460 -0.139 0.000 0.975 95 Y HN 0.314 nan 8.280 nan 0.000 0.498 96 T N 0.417 114.942 114.554 -0.047 0.000 2.665 96 T HA -0.212 4.138 4.350 0.000 0.000 0.268 96 T C 1.352 175.957 174.700 -0.158 0.000 1.035 96 T CA 1.734 63.753 62.100 -0.134 0.000 1.151 96 T CB -0.466 68.398 68.868 -0.007 0.000 0.862 96 T HN 0.386 nan 8.240 nan 0.000 0.438 97 D N 0.005 120.362 120.400 -0.071 0.000 2.123 97 D HA -0.085 4.555 4.640 0.000 0.000 0.196 97 D C 1.684 177.943 176.300 -0.069 0.000 0.992 97 D CA 0.953 54.929 54.000 -0.041 0.000 0.833 97 D CB -0.486 40.331 40.800 0.029 0.000 0.954 97 D HN 0.550 nan 8.370 nan 0.000 0.455 98 Y N 1.821 121.964 120.300 -0.262 0.000 2.114 98 Y HA -0.186 4.365 4.550 0.001 0.000 0.284 98 Y C 2.135 177.831 175.900 -0.339 0.000 1.143 98 Y CA 1.557 59.459 58.100 -0.331 0.000 1.135 98 Y CB -0.133 37.882 38.460 -0.742 0.000 0.980 98 Y HN -0.241 nan 8.280 nan 0.000 0.499 99 R N 0.921 120.943 120.500 -0.796 0.000 2.117 99 R HA -0.153 4.187 4.340 0.000 0.000 0.243 99 R C 2.417 178.456 176.300 -0.434 0.000 1.143 99 R CA 1.202 56.844 56.100 -0.764 0.000 0.968 99 R CB -1.466 28.444 30.300 -0.649 0.000 0.863 99 R HN 0.555 nan 8.270 nan 0.000 0.444 100 A N 1.792 124.437 122.820 -0.292 0.000 2.245 100 A HA -0.138 4.182 4.320 0.000 0.000 0.217 100 A C 0.173 177.668 177.584 -0.148 0.000 1.171 100 A CA 1.494 53.426 52.037 -0.175 0.000 0.688 100 A CB -0.199 18.733 19.000 -0.115 0.000 0.781 100 A HN 0.373 nan 8.150 nan 0.000 0.479 101 E N -1.155 118.933 120.200 -0.187 0.000 2.850 101 E HA 0.431 4.781 4.350 0.000 0.000 0.368 101 E C -0.644 175.851 176.600 -0.175 0.000 1.116 101 E CA -0.380 55.937 56.400 -0.138 0.000 0.787 101 E CB -0.933 28.718 29.700 -0.080 0.000 1.561 101 E HN 0.505 nan 8.360 nan 0.000 0.381 119 K N 1.286 121.694 120.400 0.014 0.000 2.057 119 K HA 0.006 4.326 4.320 0.000 0.000 0.206 119 K C -1.248 175.360 176.600 0.013 0.000 1.050 119 K CA 1.290 57.585 56.287 0.013 0.000 0.935 119 K CB -0.992 31.512 32.500 0.008 0.000 0.715 119 K HN 0.165 nan 8.250 nan 0.000 0.439 120 P HA -0.140 nan 4.420 nan 0.000 0.219 120 P C 1.058 178.373 177.300 0.025 0.000 1.146 120 P CA 1.365 64.471 63.100 0.010 0.000 0.808 120 P CB 0.014 31.715 31.700 0.002 0.000 0.779 121 K N -0.810 119.609 120.400 0.032 0.000 1.980 121 K HA -0.105 4.215 4.320 0.000 0.000 0.208 121 K C 2.276 178.909 176.600 0.055 0.000 1.043 121 K CA 2.037 58.355 56.287 0.052 0.000 0.938 121 K CB -0.916 31.614 32.500 0.050 0.000 0.724 121 K HN 0.007 nan 8.250 nan 0.000 0.438 122 T N -0.226 114.353 114.554 0.042 0.000 2.904 122 T HA -0.073 4.277 4.350 0.000 0.000 0.267 122 T C 1.237 175.958 174.700 0.035 0.000 1.059 122 T CA 1.523 63.646 62.100 0.040 0.000 1.137 122 T CB -0.152 68.735 68.868 0.031 0.000 0.879 122 T HN 0.195 nan 8.240 nan 0.000 0.467 123 D N -0.069 120.348 120.400 0.028 0.000 2.277 123 D HA 0.137 4.778 4.640 0.000 0.000 0.209 123 D C 1.989 178.303 176.300 0.023 0.000 0.970 123 D CA 0.546 54.559 54.000 0.022 0.000 0.874 123 D CB 0.313 41.122 40.800 0.015 0.000 0.982 123 D HN 0.352 nan 8.370 nan 0.000 0.504 124 V N 0.772 120.699 119.914 0.022 0.000 2.806 124 V HA 0.028 4.149 4.120 0.000 0.000 0.239 124 V C 1.869 177.981 176.094 0.030 0.000 1.113 124 V CA 0.219 62.528 62.300 0.014 0.000 1.137 124 V CB 0.341 32.160 31.823 -0.006 0.000 0.865 124 V HN 0.045 nan 8.190 nan 0.000 0.482 125 L N 0.200 121.454 121.223 0.052 0.000 2.007 125 L HA -0.023 4.317 4.340 0.000 0.000 0.205 125 L C 2.268 179.227 176.870 0.148 0.000 1.073 125 L CA 2.283 57.185 54.840 0.103 0.000 0.744 125 L CB -0.985 41.152 42.059 0.130 0.000 0.898 125 L HN 0.317 nan 8.230 nan 0.000 0.435 126 L N 0.518 121.812 121.223 0.119 0.000 2.056 126 L HA -0.096 4.244 4.340 0.000 0.000 0.207 126 L C -0.246 176.672 176.870 0.081 0.000 1.078 126 L CA 0.974 55.875 54.840 0.102 0.000 0.749 126 L CB -2.071 40.039 42.059 0.085 0.000 0.901 126 L HN 0.249 nan 8.230 nan 0.000 0.433 127 P HA -0.095 nan 4.420 nan 0.000 0.221 127 P C 1.371 178.719 177.300 0.079 0.000 1.150 127 P CA 1.485 64.621 63.100 0.061 0.000 0.800 127 P CB 0.059 31.787 31.700 0.046 0.000 0.787 128 A N 1.249 124.134 122.820 0.109 0.000 1.930 128 A HA -0.182 4.138 4.320 0.000 0.000 0.217 128 A C 2.332 180.099 177.584 0.306 0.000 1.175 128 A CA 1.865 54.005 52.037 0.172 0.000 0.627 128 A CB -0.913 18.145 19.000 0.096 0.000 0.815 128 A HN 0.204 nan 8.150 nan 0.000 0.443 129 R N -0.865 119.795 120.500 0.268 0.000 2.119 129 R HA -0.019 4.321 4.340 0.000 0.000 0.222 129 R C 1.924 178.134 176.300 -0.150 0.000 1.088 129 R CA 2.035 58.204 56.100 0.114 0.000 0.984 129 R CB -1.813 28.434 30.300 -0.088 0.000 0.884 129 R HN 0.263 nan 8.270 nan 0.000 0.447 130 T N 0.207 114.742 114.554 -0.033 0.000 2.635 130 T HA -0.252 4.099 4.350 0.000 0.000 0.267 130 T C 1.716 176.351 174.700 -0.108 0.000 1.040 130 T CA 2.178 64.306 62.100 0.046 0.000 1.156 130 T CB -0.258 68.671 68.868 0.101 0.000 0.863 130 T HN 0.482 nan 8.240 nan 0.000 0.430 131 K N -1.020 119.294 120.400 -0.145 0.000 2.001 131 K HA -0.064 4.257 4.320 0.000 0.000 0.208 131 K C 2.236 178.472 176.600 -0.608 0.000 1.048 131 K CA 1.550 57.613 56.287 -0.374 0.000 0.932 131 K CB -0.491 31.903 32.500 -0.175 0.000 0.715 131 K HN 0.515 nan 8.250 nan 0.000 0.437 132 F N 1.662 121.391 119.950 -0.369 0.000 2.102 132 F HA -0.153 4.374 4.527 0.000 0.000 0.298 132 F C 1.731 177.303 175.800 -0.380 0.000 1.105 132 F CA 1.302 59.119 58.000 -0.305 0.000 1.239 132 F CB 0.019 38.720 39.000 -0.497 0.000 0.991 132 F HN -0.034 nan 8.300 nan 0.000 0.474 133 L N -0.122 120.675 121.223 -0.709 0.000 2.395 133 L HA 0.013 4.354 4.340 0.000 0.000 0.218 133 L C 2.696 179.222 176.870 -0.573 0.000 1.130 133 L CA 0.624 54.927 54.840 -0.895 0.000 0.826 133 L CB -1.448 39.809 42.059 -1.336 0.000 0.941 133 L HN 0.330 nan 8.230 nan 0.000 0.451 134 G N 0.615 109.167 108.800 -0.412 0.000 2.459 134 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 134 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 134 G C 1.477 176.316 174.900 -0.102 0.000 1.183 134 G CA 0.689 45.684 45.100 -0.176 0.000 0.776 134 G HN 0.274 nan 8.290 nan 0.000 0.552 135 F N 0.440 120.319 119.950 -0.118 0.000 2.102 135 F HA -0.058 4.470 4.527 0.000 0.000 0.298 135 F C 2.728 178.497 175.800 -0.051 0.000 1.105 135 F CA 0.046 58.017 58.000 -0.049 0.000 1.239 135 F CB -0.158 38.814 39.000 -0.047 0.000 0.991 135 F HN 0.010 nan 8.300 nan 0.000 0.474 136 I N 0.464 120.937 120.570 -0.160 0.000 2.194 136 I HA -0.273 3.897 4.170 0.000 0.000 0.246 136 I C 2.375 178.447 176.117 -0.076 0.000 1.093 136 I CA 1.762 62.907 61.300 -0.258 0.000 1.355 136 I CB -1.810 35.835 38.000 -0.592 0.000 1.046 136 I HN 0.168 nan 8.210 nan 0.000 0.413 137 T N 0.557 115.075 114.554 -0.060 0.000 2.788 137 T HA -0.164 4.186 4.350 0.000 0.000 0.268 137 T C 1.972 176.695 174.700 0.039 0.000 1.044 137 T CA 1.021 63.126 62.100 0.008 0.000 1.139 137 T CB -0.101 68.806 68.868 0.066 0.000 0.867 137 T HN 0.303 nan 8.240 nan 0.000 0.454 138 K N 0.189 120.629 120.400 0.067 0.000 2.044 138 K HA -0.087 4.234 4.320 0.000 0.000 0.210 138 K C 1.960 178.536 176.600 -0.040 0.000 1.049 138 K CA 1.476 57.768 56.287 0.008 0.000 0.927 138 K CB -0.339 32.158 32.500 -0.006 0.000 0.713 138 K HN 0.307 nan 8.250 nan 0.000 0.443 139 F N 1.011 120.930 119.950 -0.051 0.000 2.146 139 F HA -0.145 4.382 4.527 0.000 0.000 0.298 139 F C 2.108 177.872 175.800 -0.060 0.000 1.096 139 F CA 1.040 59.003 58.000 -0.061 0.000 1.275 139 F CB -0.223 38.722 39.000 -0.093 0.000 1.008 139 F HN -0.044 nan 8.300 nan 0.000 0.480 140 L N -0.447 120.829 121.223 0.089 0.000 2.109 140 L HA -0.185 4.155 4.340 0.000 0.000 0.207 140 L C 2.349 179.226 176.870 0.011 0.000 1.086 140 L CA 1.238 56.091 54.840 0.022 0.000 0.760 140 L CB -0.481 41.560 42.059 -0.030 0.000 0.910 140 L HN 0.039 nan 8.230 nan 0.000 0.437 141 K N 0.687 121.088 120.400 0.003 0.000 2.211 141 K HA -0.158 4.163 4.320 0.000 0.000 0.203 141 K C 1.960 178.550 176.600 -0.016 0.000 1.050 141 K CA 0.944 57.225 56.287 -0.009 0.000 0.945 141 K CB 0.167 32.660 32.500 -0.012 0.000 0.732 141 K HN 0.294 nan 8.250 nan 0.000 0.451 142 K N -0.528 119.857 120.400 -0.025 0.000 2.426 142 K HA -0.010 4.310 4.320 0.000 0.000 0.193 142 K C -0.026 176.572 176.600 -0.003 0.000 1.028 142 K CA 0.346 56.614 56.287 -0.032 0.000 1.047 142 K CB 0.023 32.476 32.500 -0.079 0.000 0.821 142 K HN -0.011 nan 8.250 nan 0.000 0.513 143 N N 1.311 120.021 118.700 0.017 0.000 2.446 143 N HA 0.026 4.766 4.740 0.000 0.000 0.265 143 N C 0.273 175.795 175.510 0.020 0.000 0.975 143 N CA -0.311 52.762 53.050 0.039 0.000 0.928 143 N CB 1.472 40.007 38.487 0.079 0.000 1.160 143 N HN 0.212 nan 8.380 nan 0.000 0.495 144 S N 1.138 116.849 115.700 0.019 0.000 2.522 144 S HA -0.130 4.340 4.470 0.000 0.000 0.227 144 S C 1.818 176.406 174.600 -0.019 0.000 0.986 144 S CA 0.846 59.046 58.200 0.000 0.000 0.929 144 S CB -0.175 63.028 63.200 0.005 0.000 0.769 144 S HN 0.613 nan 8.310 nan 0.000 0.529 145 S N 1.134 116.833 115.700 -0.002 0.000 2.428 145 S HA 0.295 4.765 4.470 0.000 0.000 0.230 145 S C 1.850 176.278 174.600 -0.288 0.000 1.014 145 S CA 0.800 58.972 58.200 -0.046 0.000 0.957 145 S CB -1.004 62.289 63.200 0.154 0.000 0.784 145 S HN 1.469 nan 8.310 nan 0.000 0.499 146 G N 0.072 108.742 108.800 -0.217 0.000 2.176 146 G HA2 -0.217 3.743 3.960 0.000 0.000 0.253 146 G HA3 -0.217 3.743 3.960 0.000 0.000 0.253 146 G C -0.029 174.684 174.900 -0.311 0.000 0.979 146 G CA 0.193 45.123 45.100 -0.282 0.000 0.641 146 G HN 0.540 nan 8.290 nan 0.000 0.530 147 F N -0.788 119.231 119.950 0.115 0.000 2.411 147 F HA 0.672 5.199 4.527 0.000 0.000 0.324 147 F C 1.799 177.643 175.800 0.073 0.000 1.086 147 F CA -1.007 57.074 58.000 0.135 0.000 1.028 147 F CB 0.838 39.892 39.000 0.090 0.000 1.284 147 F HN -0.113 nan 8.300 nan 0.000 0.501 148 L N 0.400 121.767 121.223 0.241 0.000 2.072 148 L HA 0.043 4.384 4.340 0.000 0.000 0.205 148 L C -0.214 176.717 176.870 0.101 0.000 1.079 148 L CA 0.815 55.680 54.840 0.042 0.000 0.752 148 L CB -0.041 41.942 42.059 -0.127 0.000 0.906 148 L HN 0.259 nan 8.230 nan 0.000 0.436 149 V N -0.590 119.386 119.914 0.103 0.000 2.577 149 V HA 0.736 4.857 4.120 0.000 0.000 0.303 149 V C 0.229 176.395 176.094 0.120 0.000 1.042 149 V CA -0.338 62.020 62.300 0.097 0.000 0.872 149 V CB 0.982 32.812 31.823 0.011 0.000 0.998 149 V HN 0.479 nan 8.190 nan 0.000 0.423 150 G N 4.838 113.718 108.800 0.133 0.000 2.681 150 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 150 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 150 G C -0.000 175.006 174.900 0.177 0.000 1.353 150 G CA 0.280 45.452 45.100 0.121 0.000 0.872 150 G HN 1.092 nan 8.290 nan 0.000 0.557 151 D N -0.067 120.423 120.400 0.150 0.000 2.340 151 D HA 0.256 4.896 4.640 0.000 0.000 0.217 151 D C 0.680 177.118 176.300 0.231 0.000 1.081 151 D CA 0.763 54.892 54.000 0.216 0.000 0.842 151 D CB 0.421 41.305 40.800 0.141 0.000 0.934 151 D HN 0.676 nan 8.370 nan 0.000 0.511 152 K N 0.175 120.570 120.400 -0.008 0.000 2.477 152 K HA 0.372 4.692 4.320 0.000 0.000 0.255 152 K C -0.828 175.236 176.600 -0.894 0.000 0.952 152 K CA -1.056 55.024 56.287 -0.346 0.000 0.826 152 K CB 2.522 34.947 32.500 -0.125 0.000 1.331 152 K HN 0.002 nan 8.250 nan 0.000 0.437 153 I N 3.148 122.922 120.570 -1.327 0.000 2.845 153 I HA -0.088 4.082 4.170 0.000 0.000 0.296 153 I C -0.149 175.808 176.117 -0.267 0.000 1.216 153 I CA 0.934 61.638 61.300 -0.993 0.000 1.438 153 I CB 0.461 38.139 38.000 -0.537 0.000 1.342 153 I HN 0.774 nan 8.210 nan 0.000 0.577 154 S N 7.262 122.857 115.700 -0.175 0.000 2.709 154 S HA 0.345 4.815 4.470 0.000 0.000 0.302 154 S C 0.720 175.323 174.600 0.004 0.000 1.127 154 S CA -0.819 57.380 58.200 -0.002 0.000 0.905 154 S CB 1.078 64.228 63.200 -0.084 0.000 1.151 154 S HN 0.856 nan 8.310 nan 0.000 0.510 155 W N 0.370 121.644 121.300 -0.043 0.000 2.392 155 W HA 0.009 4.669 4.660 0.000 0.000 0.279 155 W C 1.269 177.735 176.519 -0.090 0.000 1.225 155 W CA 0.868 58.159 57.345 -0.090 0.000 1.233 155 W CB -1.147 28.259 29.460 -0.090 0.000 1.122 155 W HN 0.460 nan 8.180 nan 0.000 0.561 156 V N 2.312 121.826 119.914 -0.667 0.000 2.719 156 V HA -0.206 3.914 4.120 0.000 0.000 0.252 156 V C 2.179 178.128 176.094 -0.243 0.000 1.065 156 V CA 2.342 64.272 62.300 -0.617 0.000 1.086 156 V CB -0.429 30.929 31.823 -0.776 0.000 0.700 156 V HN -0.074 nan 8.190 nan 0.000 0.467 157 D N 0.185 120.523 120.400 -0.103 0.000 2.104 157 D HA -0.173 4.467 4.640 0.000 0.000 0.194 157 D C 2.117 178.451 176.300 0.056 0.000 0.994 157 D CA 1.818 55.892 54.000 0.122 0.000 0.830 157 D CB -0.136 40.761 40.800 0.162 0.000 0.959 157 D HN 0.430 nan 8.370 nan 0.000 0.452 158 L N 0.333 121.546 121.223 -0.016 0.000 2.012 158 L HA -0.199 4.141 4.340 0.000 0.000 0.210 158 L C 2.583 179.444 176.870 -0.015 0.000 1.073 158 L CA 0.569 55.398 54.840 -0.019 0.000 0.748 158 L CB -0.552 41.490 42.059 -0.027 0.000 0.891 158 L HN 0.069 nan 8.230 nan 0.000 0.431 159 L N -0.271 120.918 121.223 -0.057 0.000 1.989 159 L HA -0.190 4.150 4.340 0.000 0.000 0.211 159 L C 2.435 179.184 176.870 -0.202 0.000 1.071 159 L CA 1.755 56.501 54.840 -0.157 0.000 0.749 159 L CB -0.513 41.392 42.059 -0.257 0.000 0.890 159 L HN -0.068 nan 8.230 nan 0.000 0.431 160 V N -0.117 119.709 119.914 -0.146 0.000 2.261 160 V HA -0.299 3.822 4.120 0.000 0.000 0.246 160 V C 2.768 178.950 176.094 0.146 0.000 1.047 160 V CA 1.747 64.048 62.300 0.002 0.000 1.015 160 V CB -1.397 30.439 31.823 0.022 0.000 0.642 160 V HN 0.610 nan 8.190 nan 0.000 0.446 161 A N -0.108 122.805 122.820 0.155 0.000 1.940 161 A HA -0.293 4.028 4.320 0.000 0.000 0.219 161 A C 2.181 179.821 177.584 0.093 0.000 1.176 161 A CA 2.244 54.355 52.037 0.124 0.000 0.631 161 A CB -0.548 18.452 19.000 0.000 0.000 0.814 161 A HN 0.594 nan 8.150 nan 0.000 0.446 162 E N -0.592 119.656 120.200 0.080 0.000 2.077 162 E HA -0.231 4.120 4.350 0.000 0.000 0.193 162 E C 1.791 178.456 176.600 0.108 0.000 0.989 162 E CA 1.875 58.324 56.400 0.082 0.000 0.800 162 E CB -0.437 29.312 29.700 0.082 0.000 0.746 162 E HN 0.790 nan 8.360 nan 0.000 0.452 163 H N -0.874 118.245 119.070 0.082 0.000 2.395 163 H HA 0.010 4.566 4.556 0.000 0.000 0.299 163 H C 1.815 177.174 175.328 0.053 0.000 1.070 163 H CA 1.810 57.940 56.048 0.136 0.000 1.356 163 H CB -0.045 29.915 29.762 0.331 0.000 1.401 163 H HN 0.086 nan 8.280 nan 0.000 0.524 164 V N 0.679 120.679 119.914 0.142 0.000 2.358 164 V HA -0.223 3.897 4.120 0.000 0.000 0.246 164 V C 2.721 178.792 176.094 -0.039 0.000 1.047 164 V CA 1.570 63.924 62.300 0.090 0.000 1.035 164 V CB -1.241 30.740 31.823 0.263 0.000 0.658 164 V HN 0.673 nan 8.190 nan 0.000 0.452 165 A N 0.020 122.841 122.820 0.002 0.000 1.858 165 A HA -0.303 4.017 4.320 0.000 0.000 0.216 165 A C 2.164 179.706 177.584 -0.071 0.000 1.190 165 A CA 2.067 54.097 52.037 -0.012 0.000 0.617 165 A CB -0.802 18.204 19.000 0.010 0.000 0.827 165 A HN 0.539 nan 8.150 nan 0.000 0.443 166 D N -0.629 119.711 120.400 -0.100 0.000 2.106 166 D HA -0.181 4.459 4.640 0.000 0.000 0.191 166 D C 1.895 178.053 176.300 -0.236 0.000 0.997 166 D CA 1.703 55.621 54.000 -0.136 0.000 0.834 166 D CB -0.188 40.544 40.800 -0.114 0.000 0.956 166 D HN 0.255 nan 8.370 nan 0.000 0.448 167 M N 0.260 119.584 119.600 -0.460 0.000 2.254 167 M HA -0.065 4.415 4.480 0.000 0.000 0.265 167 M C 2.315 178.396 176.300 -0.365 0.000 1.066 167 M CA 1.332 56.261 55.300 -0.619 0.000 1.123 167 M CB -1.469 30.316 32.600 -1.359 0.000 1.388 167 M HN 0.188 nan 8.290 nan 0.000 0.425 168 T N -1.740 112.686 114.554 -0.213 0.000 2.904 168 T HA -0.041 4.309 4.350 0.000 0.000 0.267 168 T C 1.666 176.366 174.700 0.001 0.000 1.059 168 T CA 1.091 63.198 62.100 0.012 0.000 1.137 168 T CB -0.328 68.594 68.868 0.090 0.000 0.879 168 T HN 0.201 nan 8.240 nan 0.000 0.467 169 N N 1.618 120.296 118.700 -0.037 0.000 2.188 169 N HA 0.031 4.771 4.740 0.000 0.000 0.184 169 N C 2.109 177.608 175.510 -0.019 0.000 1.018 169 N CA 0.928 53.965 53.050 -0.021 0.000 0.858 169 N CB -0.236 38.234 38.487 -0.027 0.000 0.989 169 N HN 0.541 nan 8.380 nan 0.000 0.426 170 R N -0.157 120.318 120.500 -0.042 0.000 2.090 170 R HA 0.109 4.450 4.340 0.000 0.000 0.228 170 R C 0.084 176.387 176.300 0.005 0.000 1.110 170 R CA 0.684 56.769 56.100 -0.025 0.000 0.973 170 R CB 0.375 30.647 30.300 -0.046 0.000 0.869 170 R HN -0.061 nan 8.270 nan 0.000 0.440 171 V N 1.777 121.703 119.914 0.020 0.000 2.465 171 V HA 0.157 4.277 4.120 0.000 0.000 0.263 171 V C -2.007 174.158 176.094 0.118 0.000 0.981 171 V CA -1.247 61.100 62.300 0.078 0.000 0.838 171 V CB 1.630 33.528 31.823 0.125 0.000 1.068 171 V HN -0.040 nan 8.190 nan 0.000 0.458 172 P HA -0.294 nan 4.420 nan 0.000 0.222 172 P C 1.586 178.964 177.300 0.129 0.000 1.157 172 P CA 2.133 65.289 63.100 0.093 0.000 0.905 172 P CB 0.282 32.020 31.700 0.062 0.000 0.792 173 E N -1.827 118.449 120.200 0.126 0.000 2.418 173 E HA -0.223 4.127 4.350 0.000 0.000 0.197 173 E C 1.865 178.564 176.600 0.165 0.000 1.026 173 E CA 0.291 56.764 56.400 0.121 0.000 0.862 173 E CB -1.148 28.604 29.700 0.087 0.000 0.799 173 E HN 0.240 nan 8.360 nan 0.000 0.518 174 Y N 1.330 121.685 120.300 0.092 0.000 2.132 174 Y HA -0.267 4.283 4.550 0.000 0.000 0.280 174 Y C 1.962 177.959 175.900 0.161 0.000 1.193 174 Y CA 1.988 60.157 58.100 0.116 0.000 1.157 174 Y CB -0.085 38.426 38.460 0.086 0.000 0.966 174 Y HN 0.214 nan 8.280 nan 0.000 0.511 175 I N 0.613 121.336 120.570 0.256 0.000 3.728 175 I HA 0.033 4.203 4.170 0.000 0.000 0.307 175 I C 0.221 176.469 176.117 0.218 0.000 1.276 175 I CA 0.237 61.678 61.300 0.235 0.000 1.285 175 I CB -0.471 37.676 38.000 0.246 0.000 1.038 175 I HN 0.089 nan 8.210 nan 0.000 0.445 176 E N 0.671 120.958 120.200 0.144 0.000 2.366 176 E HA 0.365 4.715 4.350 0.000 0.000 0.266 176 E C 1.075 177.640 176.600 -0.059 0.000 1.015 176 E CA 0.640 57.070 56.400 0.051 0.000 0.906 176 E CB 0.038 29.757 29.700 0.032 0.000 0.979 176 E HN 0.406 nan 8.360 nan 0.000 0.443 177 G N 3.225 111.928 108.800 -0.162 0.000 2.157 177 G HA2 -0.283 3.677 3.960 0.000 0.000 0.239 177 G HA3 -0.283 3.677 3.960 0.000 0.000 0.239 177 G C -0.035 174.442 174.900 -0.706 0.000 0.982 177 G CA -0.463 44.383 45.100 -0.424 0.000 0.650 177 G HN 0.507 nan 8.290 nan 0.000 0.527 178 F N 0.633 120.556 119.950 -0.044 0.000 2.523 178 F HA 0.365 4.892 4.527 0.000 0.000 0.322 178 F C -1.067 174.721 175.800 -0.021 0.000 1.361 178 F CA -1.752 56.218 58.000 -0.049 0.000 1.151 178 F CB 1.641 40.596 39.000 -0.075 0.000 1.391 178 F HN -0.087 nan 8.300 nan 0.000 0.566 179 P HA -0.144 nan 4.420 nan 0.000 0.215 179 P C 1.176 178.518 177.300 0.071 0.000 1.157 179 P CA 1.496 64.629 63.100 0.054 0.000 0.863 179 P CB 0.412 32.117 31.700 0.009 0.000 0.787 180 E N -0.158 120.082 120.200 0.068 0.000 2.058 180 E HA -0.126 4.224 4.350 0.000 0.000 0.194 180 E C 2.123 178.773 176.600 0.083 0.000 0.997 180 E CA 1.017 57.453 56.400 0.060 0.000 0.801 180 E CB -1.461 28.263 29.700 0.040 0.000 0.746 180 E HN -0.007 nan 8.360 nan 0.000 0.450 181 V N 1.128 121.099 119.914 0.094 0.000 2.392 181 V HA -0.288 3.832 4.120 0.000 0.000 0.249 181 V C 2.302 178.484 176.094 0.147 0.000 1.059 181 V CA 1.903 64.257 62.300 0.089 0.000 1.051 181 V CB -0.413 31.432 31.823 0.036 0.000 0.658 181 V HN 0.228 nan 8.190 nan 0.000 0.455 182 K N 0.025 120.507 120.400 0.138 0.000 2.062 182 K HA -0.113 4.207 4.320 0.000 0.000 0.205 182 K C 2.242 178.898 176.600 0.093 0.000 1.051 182 K CA 1.350 57.709 56.287 0.121 0.000 0.941 182 K CB -0.276 32.289 32.500 0.108 0.000 0.719 182 K HN 0.423 nan 8.250 nan 0.000 0.440 183 A N 1.237 124.104 122.820 0.079 0.000 1.933 183 A HA -0.230 4.090 4.320 0.000 0.000 0.218 183 A C 2.117 179.739 177.584 0.064 0.000 1.175 183 A CA 1.627 53.696 52.037 0.053 0.000 0.628 183 A CB -0.935 18.088 19.000 0.038 0.000 0.814 183 A HN 0.544 nan 8.150 nan 0.000 0.444 184 H N -0.709 118.363 119.070 0.004 0.000 2.293 184 H HA -0.148 4.408 4.556 0.000 0.000 0.300 184 H C 2.085 177.426 175.328 0.021 0.000 1.082 184 H CA 1.993 58.041 56.048 -0.001 0.000 1.308 184 H CB -0.364 29.401 29.762 0.004 0.000 1.375 184 H HN 0.473 nan 8.280 nan 0.000 0.495 185 M N 0.843 120.493 119.600 0.083 0.000 2.151 185 M HA -0.254 4.226 4.480 0.000 0.000 0.256 185 M C 2.082 178.359 176.300 -0.037 0.000 1.072 185 M CA 2.375 57.689 55.300 0.023 0.000 1.090 185 M CB -0.216 32.437 32.600 0.089 0.000 1.294 185 M HN 0.393 nan 8.290 nan 0.000 0.415 186 E N -0.532 119.664 120.200 -0.006 0.000 2.118 186 E HA -0.275 4.076 4.350 0.000 0.000 0.195 186 E C 2.075 178.650 176.600 -0.041 0.000 0.992 186 E CA 1.694 58.086 56.400 -0.014 0.000 0.804 186 E CB -0.345 29.358 29.700 0.005 0.000 0.741 186 E HN 0.562 nan 8.360 nan 0.000 0.458 187 R N 0.702 121.157 120.500 -0.076 0.000 2.075 187 R HA -0.139 4.202 4.340 0.000 0.000 0.232 187 R C 2.081 178.337 176.300 -0.073 0.000 1.126 187 R CA 1.219 57.268 56.100 -0.085 0.000 0.963 187 R CB -0.014 30.204 30.300 -0.135 0.000 0.858 187 R HN 0.079 nan 8.270 nan 0.000 0.435 188 I N 1.311 121.793 120.570 -0.147 0.000 2.233 188 I HA -0.168 4.002 4.170 0.000 0.000 0.243 188 I C 2.128 178.216 176.117 -0.048 0.000 1.093 188 I CA 1.344 62.581 61.300 -0.106 0.000 1.380 188 I CB -1.205 36.657 38.000 -0.229 0.000 1.067 188 I HN 0.323 nan 8.210 nan 0.000 0.413 189 Q N 0.076 119.850 119.800 -0.043 0.000 2.435 189 Q HA -0.138 4.202 4.340 0.000 0.000 0.207 189 Q C 1.845 177.846 176.000 0.002 0.000 0.956 189 Q CA 0.494 56.292 55.803 -0.008 0.000 0.917 189 Q CB 0.044 28.781 28.738 -0.001 0.000 0.997 189 Q HN 0.591 nan 8.270 nan 0.000 0.497 190 Q N 0.383 120.180 119.800 -0.005 0.000 2.392 190 Q HA 0.033 4.373 4.340 0.000 0.000 0.203 190 Q C -0.164 175.843 176.000 0.012 0.000 0.917 190 Q CA 0.093 55.898 55.803 0.003 0.000 0.939 190 Q CB 0.595 29.332 28.738 -0.003 0.000 1.063 190 Q HN 0.090 nan 8.270 nan 0.000 0.516 191 T N 2.809 117.371 114.554 0.014 0.000 2.902 191 T HA 0.003 4.353 4.350 0.000 0.000 0.301 191 T C -1.955 172.756 174.700 0.019 0.000 1.012 191 T CA -1.104 61.009 62.100 0.022 0.000 1.151 191 T CB 0.990 69.867 68.868 0.014 0.000 0.946 191 T HN 0.195 nan 8.240 nan 0.000 0.542 192 P HA -0.119 nan 4.420 nan 0.000 0.215 192 P C 1.591 178.910 177.300 0.032 0.000 1.157 192 P CA 1.126 64.241 63.100 0.025 0.000 0.874 192 P CB 0.161 31.876 31.700 0.026 0.000 0.790 193 R N -1.037 119.475 120.500 0.020 0.000 2.148 193 R HA -0.009 4.331 4.340 0.000 0.000 0.227 193 R C 2.051 178.391 176.300 0.067 0.000 1.103 193 R CA 0.965 57.082 56.100 0.029 0.000 0.983 193 R CB -0.875 29.414 30.300 -0.018 0.000 0.874 193 R HN 0.250 nan 8.270 nan 0.000 0.451 194 I N 1.403 121.999 120.570 0.044 0.000 2.277 194 I HA -0.177 3.993 4.170 0.000 0.000 0.243 194 I C 2.512 178.705 176.117 0.126 0.000 1.094 194 I CA 1.030 62.386 61.300 0.094 0.000 1.393 194 I CB -1.006 37.014 38.000 0.034 0.000 1.078 194 I HN 0.122 nan 8.210 nan 0.000 0.417 195 K N 1.669 122.109 120.400 0.067 0.000 2.044 195 K HA -0.275 4.046 4.320 0.000 0.000 0.210 195 K C 2.199 178.828 176.600 0.049 0.000 1.049 195 K CA 2.055 58.369 56.287 0.045 0.000 0.927 195 K CB -0.095 32.420 32.500 0.025 0.000 0.713 195 K HN 0.152 nan 8.250 nan 0.000 0.443 196 K N 0.240 120.682 120.400 0.071 0.000 2.032 196 K HA -0.201 4.119 4.320 0.000 0.000 0.209 196 K C 2.114 178.780 176.600 0.110 0.000 1.048 196 K CA 1.680 58.011 56.287 0.073 0.000 0.927 196 K CB -0.468 32.081 32.500 0.081 0.000 0.712 196 K HN 0.462 nan 8.250 nan 0.000 0.441 197 W N 1.463 122.759 121.300 -0.007 0.000 2.338 197 W HA -0.229 4.431 4.660 0.000 0.000 0.304 197 W C 1.464 177.983 176.519 -0.001 0.000 1.212 197 W CA 1.341 58.687 57.345 0.001 0.000 1.264 197 W CB -0.170 29.295 29.460 0.007 0.000 1.142 197 W HN 0.093 nan 8.180 nan 0.000 0.512 198 I N 1.008 121.497 120.570 -0.134 0.000 2.315 198 I HA -0.297 3.873 4.170 0.000 0.000 0.248 198 I C 2.302 178.268 176.117 -0.252 0.000 1.117 198 I CA 1.633 62.788 61.300 -0.240 0.000 1.404 198 I CB -0.571 37.394 38.000 -0.058 0.000 1.071 198 I HN -0.037 nan 8.210 nan 0.000 0.419 199 E N 0.120 120.227 120.200 -0.155 0.000 2.110 199 E HA -0.202 4.148 4.350 0.000 0.000 0.193 199 E C 2.119 178.613 176.600 -0.176 0.000 0.988 199 E CA 1.980 58.305 56.400 -0.126 0.000 0.804 199 E CB -0.043 29.618 29.700 -0.064 0.000 0.745 199 E HN 0.601 nan 8.360 nan 0.000 0.458 200 T N -0.825 113.587 114.554 -0.238 0.000 3.040 200 T HA 0.015 4.365 4.350 0.000 0.000 0.252 200 T C 1.168 175.617 174.700 -0.419 0.000 1.064 200 T CA -0.389 61.565 62.100 -0.242 0.000 1.110 200 T CB -0.082 68.718 68.868 -0.114 0.000 0.921 200 T HN -0.009 nan 8.240 nan 0.000 0.480 201 R N 2.814 122.833 120.500 -0.801 0.000 2.698 201 R HA 0.121 4.461 4.340 0.000 0.000 0.266 201 R C -2.718 173.329 176.300 -0.422 0.000 1.026 201 R CA -0.955 54.582 56.100 -0.938 0.000 1.102 201 R CB -0.853 28.619 30.300 -1.379 0.000 0.978 201 R HN 0.073 nan 8.270 nan 0.000 0.436 202 P HA 0.018 nan 4.420 nan 0.000 0.262 202 P C -0.979 176.238 177.300 -0.139 0.000 1.182 202 P CA 0.296 63.309 63.100 -0.145 0.000 0.761 202 P CB 0.338 31.995 31.700 -0.073 0.000 0.795 203 E N 1.596 121.730 120.200 -0.109 0.000 2.299 203 E HA 0.292 4.642 4.350 0.000 0.000 0.272 203 E C 0.209 176.769 176.600 -0.067 0.000 1.043 203 E CA 0.315 56.662 56.400 -0.089 0.000 0.895 203 E CB 0.225 29.884 29.700 -0.067 0.000 1.011 203 E HN 0.461 nan 8.360 nan 0.000 0.432 204 T N 0.093 114.604 114.554 -0.071 0.000 2.883 204 T HA 0.443 4.794 4.350 0.000 0.000 0.296 204 T C -2.014 172.678 174.700 -0.013 0.000 1.117 204 T CA -1.440 60.624 62.100 -0.061 0.000 1.006 204 T CB 1.499 70.267 68.868 -0.167 0.000 1.191 204 T HN 0.214 nan 8.240 nan 0.000 0.508 205 P HA 0.241 nan 4.420 nan 0.000 0.245 205 P C -0.107 177.335 177.300 0.238 0.000 1.206 205 P CA 0.055 63.232 63.100 0.128 0.000 0.781 205 P CB -0.189 31.595 31.700 0.140 0.000 0.994 206 F N 0.000 119.959 119.950 0.015 0.000 2.286 206 F HA 0.000 4.527 4.527 0.001 0.000 0.279 206 F CA 0.000 58.023 58.000 0.038 0.000 1.383 206 F CB 0.000 39.017 39.000 0.028 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574