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 2i7d_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVRVLVDMDG VLADFEAGLL RGFRRRFPEE PHVPLEQRRG FLAREQYRAL DATA SEQUENCE RPDLADKVAS VYEAPGFFLD LEPIPGALDA VREMNDLPDT QVFICTSPLL DATA SEQUENCE KYHHCVGEKY RWVEQHLGPQ FVERIILTRD KTVVLGDLLI DDKDTVRGQE DATA SEQUENCE ETPSWEHILF TCCHNRHLVL PPTRRRLLSW SDNWREILDS KR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.647 174.600 0.078 0.000 1.055 4 S CA 0.000 58.238 58.200 0.064 0.000 1.107 4 S CB 0.000 63.239 63.200 0.064 0.000 0.593 5 V N 2.855 122.822 119.914 0.088 0.000 2.406 5 V HA 0.496 4.616 4.120 0.001 0.000 0.272 5 V C 0.438 176.605 176.094 0.122 0.000 1.043 5 V CA -0.369 61.995 62.300 0.106 0.000 0.915 5 V CB 1.076 32.966 31.823 0.111 0.000 0.988 5 V HN 0.713 nan 8.190 nan 0.000 0.466 6 R N 4.057 124.641 120.500 0.139 0.000 2.255 6 R HA 0.631 4.972 4.340 0.001 0.000 0.326 6 R C -1.417 174.985 176.300 0.171 0.000 0.986 6 R CA -0.397 55.807 56.100 0.173 0.000 0.847 6 R CB 1.447 31.869 30.300 0.203 0.000 1.111 6 R HN 0.558 nan 8.270 nan 0.000 0.452 7 V N 6.871 126.884 119.914 0.165 0.000 2.384 7 V HA 0.320 4.440 4.120 0.001 0.000 0.287 7 V C 0.006 176.178 176.094 0.131 0.000 1.020 7 V CA -0.791 61.590 62.300 0.135 0.000 0.850 7 V CB 1.449 33.346 31.823 0.123 0.000 0.987 7 V HN 0.662 nan 8.190 nan 0.000 0.436 8 L N 5.495 126.759 121.223 0.068 0.000 2.276 8 L HA 0.601 4.941 4.340 0.001 0.000 0.286 8 L C -0.540 176.316 176.870 -0.025 0.000 1.061 8 L CA -0.568 54.282 54.840 0.016 0.000 0.807 8 L CB 1.517 43.505 42.059 -0.119 0.000 1.177 8 L HN 0.370 nan 8.230 nan 0.000 0.429 9 V N 1.763 121.678 119.914 0.002 0.000 2.407 9 V HA 0.191 4.311 4.120 0.001 0.000 0.291 9 V C -0.142 175.925 176.094 -0.045 0.000 1.018 9 V CA -0.746 61.550 62.300 -0.007 0.000 0.842 9 V CB 1.776 33.610 31.823 0.018 0.000 0.996 9 V HN 0.689 nan 8.190 nan 0.000 0.426 10 D N 3.447 123.802 120.400 -0.075 0.000 2.368 10 D HA 0.213 4.853 4.640 0.001 0.000 0.240 10 D C 0.841 177.085 176.300 -0.093 0.000 1.169 10 D CA 0.293 54.240 54.000 -0.087 0.000 0.906 10 D CB 1.023 41.772 40.800 -0.086 0.000 1.187 10 D HN 0.450 nan 8.370 nan 0.000 0.435 11 M N 0.266 119.805 119.600 -0.103 0.000 2.351 11 M HA 0.058 4.538 4.480 0.001 0.000 0.250 11 M C 0.083 176.294 176.300 -0.149 0.000 1.145 11 M CA 0.299 55.505 55.300 -0.156 0.000 1.192 11 M CB 0.036 32.524 32.600 -0.187 0.000 1.267 11 M HN 0.328 nan 8.290 nan 0.000 0.467 12 D N 0.953 121.304 120.400 -0.083 0.000 2.417 12 D HA 0.186 4.826 4.640 0.001 0.000 0.250 12 D C 0.922 177.220 176.300 -0.004 0.000 1.166 12 D CA 1.065 55.044 54.000 -0.035 0.000 0.881 12 D CB 0.830 41.585 40.800 -0.075 0.000 1.164 12 D HN 0.701 nan 8.370 nan 0.000 0.467 13 G N 1.254 110.084 108.800 0.049 0.000 2.179 13 G HA2 -0.300 3.661 3.960 0.001 0.000 0.260 13 G HA3 -0.300 3.661 3.960 0.001 0.000 0.260 13 G C 0.806 175.726 174.900 0.032 0.000 0.977 13 G CA 0.389 45.559 45.100 0.117 0.000 0.641 13 G HN 0.477 nan 8.290 nan 0.000 0.533 14 V N -0.636 119.200 119.914 -0.131 0.000 3.102 14 V HA 0.348 4.469 4.120 0.001 0.000 0.225 14 V C 2.288 178.298 176.094 -0.139 0.000 1.301 14 V CA 1.258 63.293 62.300 -0.441 0.000 1.308 14 V CB -0.002 31.574 31.823 -0.411 0.000 1.129 14 V HN 0.220 nan 8.190 nan 0.000 0.502 15 L N 0.036 121.195 121.223 -0.106 0.000 2.388 15 L HA 0.569 4.909 4.340 0.001 0.000 0.209 15 L C 0.983 177.805 176.870 -0.080 0.000 1.061 15 L CA 0.830 55.628 54.840 -0.070 0.000 0.834 15 L CB 0.071 42.073 42.059 -0.094 0.000 1.029 15 L HN 0.281 nan 8.230 nan 0.000 0.473 16 A N -0.308 122.353 122.820 -0.266 0.000 2.331 16 A HA 0.346 4.667 4.320 0.001 0.000 0.320 16 A C -1.030 176.491 177.584 -0.103 0.000 1.138 16 A CA -0.408 51.427 52.037 -0.338 0.000 0.790 16 A CB 0.933 19.408 19.000 -0.876 0.000 1.206 16 A HN 0.025 nan 8.150 nan 0.000 0.470 17 D N 2.636 123.019 120.400 -0.029 0.000 2.551 17 D HA 0.100 4.740 4.640 0.001 0.000 0.223 17 D C 0.701 177.019 176.300 0.029 0.000 1.144 17 D CA -0.232 53.794 54.000 0.042 0.000 1.025 17 D CB -0.439 40.396 40.800 0.058 0.000 1.085 17 D HN 0.446 nan 8.370 nan 0.000 0.506 18 F N 2.701 122.606 119.950 -0.076 0.000 2.095 18 F HA -0.182 4.346 4.527 0.000 0.000 0.298 18 F C 1.910 177.741 175.800 0.053 0.000 1.104 18 F CA 1.428 59.400 58.000 -0.047 0.000 1.232 18 F CB 0.351 39.331 39.000 -0.032 0.000 0.987 18 F HN 0.231 nan 8.300 nan 0.000 0.475 19 E N 0.475 120.874 120.200 0.331 0.000 2.077 19 E HA -0.205 4.145 4.350 0.001 0.000 0.193 19 E C 2.407 179.078 176.600 0.119 0.000 0.989 19 E CA 1.229 57.775 56.400 0.243 0.000 0.800 19 E CB -0.804 29.052 29.700 0.260 0.000 0.746 19 E HN 0.506 nan 8.360 nan 0.000 0.452 20 A N 1.194 124.067 122.820 0.089 0.000 1.930 20 A HA -0.048 4.272 4.320 0.001 0.000 0.217 20 A C 2.485 180.079 177.584 0.017 0.000 1.175 20 A CA 1.759 53.830 52.037 0.057 0.000 0.627 20 A CB -0.977 18.054 19.000 0.051 0.000 0.815 20 A HN 0.331 nan 8.150 nan 0.000 0.443 21 G N -0.131 108.640 108.800 -0.047 0.000 2.418 21 G HA2 -0.149 3.811 3.960 0.001 0.000 0.217 21 G HA3 -0.149 3.811 3.960 0.001 0.000 0.217 21 G C 1.487 176.433 174.900 0.076 0.000 1.158 21 G CA 1.220 46.253 45.100 -0.111 0.000 0.771 21 G HN 0.469 nan 8.290 nan 0.000 0.545 22 L N 0.076 121.346 121.223 0.080 0.000 2.017 22 L HA 0.072 4.412 4.340 0.001 0.000 0.208 22 L C 2.535 179.451 176.870 0.077 0.000 1.073 22 L CA 1.545 56.416 54.840 0.052 0.000 0.745 22 L CB -0.617 41.358 42.059 -0.140 0.000 0.894 22 L HN 0.192 nan 8.230 nan 0.000 0.432 23 L N -0.226 121.047 121.223 0.084 0.000 2.017 23 L HA -0.190 4.150 4.340 0.001 0.000 0.208 23 L C 2.752 179.695 176.870 0.121 0.000 1.073 23 L CA 1.958 56.871 54.840 0.121 0.000 0.745 23 L CB -0.780 41.347 42.059 0.114 0.000 0.894 23 L HN 0.342 nan 8.230 nan 0.000 0.432 24 R N -0.817 119.728 120.500 0.074 0.000 2.083 24 R HA -0.139 4.202 4.340 0.001 0.000 0.237 24 R C 2.178 178.513 176.300 0.059 0.000 1.137 24 R CA 1.522 57.650 56.100 0.047 0.000 0.951 24 R CB -0.812 29.501 30.300 0.021 0.000 0.851 24 R HN 0.549 nan 8.270 nan 0.000 0.434 25 G N -0.137 108.717 108.800 0.089 0.000 2.418 25 G HA2 -0.305 3.655 3.960 0.001 0.000 0.217 25 G HA3 -0.305 3.655 3.960 0.001 0.000 0.217 25 G C 1.269 176.219 174.900 0.083 0.000 1.158 25 G CA 0.598 45.744 45.100 0.078 0.000 0.771 25 G HN 0.406 nan 8.290 nan 0.000 0.545 26 F N 1.540 121.498 119.950 0.013 0.000 2.102 26 F HA 0.017 4.544 4.527 0.000 0.000 0.298 26 F C 2.904 178.774 175.800 0.115 0.000 1.105 26 F CA 1.518 59.577 58.000 0.099 0.000 1.239 26 F CB -0.021 39.000 39.000 0.035 0.000 0.991 26 F HN -0.023 nan 8.300 nan 0.000 0.474 27 R N -0.034 120.567 120.500 0.169 0.000 2.120 27 R HA -0.099 4.241 4.340 0.001 0.000 0.234 27 R C 2.297 178.559 176.300 -0.063 0.000 1.123 27 R CA 1.437 57.559 56.100 0.036 0.000 0.975 27 R CB -0.337 29.970 30.300 0.013 0.000 0.866 27 R HN 0.334 nan 8.270 nan 0.000 0.446 28 R N 0.036 120.493 120.500 -0.071 0.000 2.073 28 R HA -0.057 4.283 4.340 0.001 0.000 0.229 28 R C 2.359 178.534 176.300 -0.208 0.000 1.120 28 R CA 1.113 57.148 56.100 -0.110 0.000 0.967 28 R CB -0.177 30.073 30.300 -0.083 0.000 0.862 28 R HN 0.114 nan 8.270 nan 0.000 0.436 29 R N -0.061 120.246 120.500 -0.323 0.000 2.119 29 R HA -0.003 4.337 4.340 0.001 0.000 0.222 29 R C -0.133 175.637 176.300 -0.883 0.000 1.088 29 R CA 0.965 56.688 56.100 -0.628 0.000 0.984 29 R CB 0.350 30.168 30.300 -0.803 0.000 0.884 29 R HN 0.049 nan 8.270 nan 0.000 0.447 30 F N 0.822 120.542 119.950 -0.383 0.000 2.542 30 F HA 0.377 4.905 4.527 0.000 0.000 0.323 30 F C -1.775 173.837 175.800 -0.312 0.000 1.411 30 F CA -2.376 55.368 58.000 -0.427 0.000 1.124 30 F CB 1.776 40.318 39.000 -0.763 0.000 1.331 30 F HN -0.027 nan 8.300 nan 0.000 0.560 31 P HA -0.147 nan 4.420 nan 0.000 0.225 31 P C 0.914 178.227 177.300 0.021 0.000 1.148 31 P CA 1.366 64.445 63.100 -0.034 0.000 0.779 31 P CB 0.472 32.144 31.700 -0.045 0.000 0.780 32 E N -0.323 119.895 120.200 0.031 0.000 2.385 32 E HA 0.025 4.375 4.350 0.001 0.000 0.194 32 E C 0.605 177.260 176.600 0.091 0.000 1.013 32 E CA 0.462 56.895 56.400 0.054 0.000 0.866 32 E CB 0.094 29.819 29.700 0.042 0.000 0.832 32 E HN 0.417 nan 8.360 nan 0.000 0.500 33 E N 2.182 122.449 120.200 0.111 0.000 2.343 33 E HA 0.190 4.540 4.350 0.001 0.000 0.269 33 E C -2.015 174.766 176.600 0.301 0.000 1.047 33 E CA -1.991 54.517 56.400 0.180 0.000 0.874 33 E CB 0.327 30.130 29.700 0.171 0.000 1.033 33 E HN 0.016 nan 8.360 nan 0.000 0.409 34 P HA 0.077 nan 4.420 nan 0.000 0.269 34 P C -0.650 176.853 177.300 0.339 0.000 1.215 34 P CA 0.230 63.452 63.100 0.203 0.000 0.780 34 P CB 0.447 32.185 31.700 0.062 0.000 0.898 35 H N -1.846 117.316 119.070 0.154 0.000 2.907 35 H HA 0.651 5.207 4.556 0.001 0.000 0.361 35 H C -1.196 174.051 175.328 -0.136 0.000 1.194 35 H CA -1.314 54.786 56.048 0.087 0.000 1.152 35 H CB 0.695 30.617 29.762 0.266 0.000 1.867 35 H HN 0.020 nan 8.280 nan 0.000 0.561 36 V N 2.781 122.576 119.914 -0.198 0.000 2.318 36 V HA 0.291 4.411 4.120 0.001 0.000 0.271 36 V C -2.209 173.929 176.094 0.074 0.000 1.030 36 V CA -1.629 60.528 62.300 -0.238 0.000 0.844 36 V CB 0.336 31.895 31.823 -0.440 0.000 1.015 36 V HN 0.720 nan 8.190 nan 0.000 0.460 37 P HA 0.135 nan 4.420 nan 0.000 0.267 37 P C 1.189 178.554 177.300 0.109 0.000 1.200 37 P CA -0.027 63.164 63.100 0.152 0.000 0.772 37 P CB 0.723 32.468 31.700 0.074 0.000 0.855 38 L N 1.664 122.965 121.223 0.130 0.000 2.081 38 L HA -0.253 4.087 4.340 0.001 0.000 0.212 38 L C 1.863 178.790 176.870 0.096 0.000 1.080 38 L CA 1.820 56.730 54.840 0.117 0.000 0.754 38 L CB -0.864 41.264 42.059 0.114 0.000 0.893 38 L HN 0.411 nan 8.230 nan 0.000 0.433 39 E N -0.010 120.240 120.200 0.082 0.000 2.209 39 E HA -0.228 4.122 4.350 0.001 0.000 0.196 39 E C 1.886 178.521 176.600 0.058 0.000 0.993 39 E CA 0.936 57.383 56.400 0.079 0.000 0.819 39 E CB -0.177 29.563 29.700 0.066 0.000 0.745 39 E HN 0.555 nan 8.360 nan 0.000 0.477 40 Q N 0.008 119.822 119.800 0.023 0.000 2.319 40 Q HA 0.119 4.459 4.340 0.001 0.000 0.202 40 Q C 0.050 176.038 176.000 -0.019 0.000 0.896 40 Q CA -0.231 55.555 55.803 -0.028 0.000 0.942 40 Q CB 0.530 29.232 28.738 -0.060 0.000 1.083 40 Q HN 0.008 nan 8.270 nan 0.000 0.510 41 R N 1.905 122.428 120.500 0.040 0.000 2.489 41 R HA 0.178 4.518 4.340 0.001 0.000 0.287 41 R C -0.165 176.190 176.300 0.092 0.000 1.053 41 R CA 0.455 56.600 56.100 0.074 0.000 1.036 41 R CB 0.379 30.765 30.300 0.144 0.000 0.966 41 R HN 0.048 nan 8.270 nan 0.000 0.432 42 R N 0.834 121.381 120.500 0.077 0.000 2.574 42 R HA 0.475 4.815 4.340 0.001 0.000 0.288 42 R C -0.223 176.142 176.300 0.108 0.000 1.004 42 R CA -0.584 55.572 56.100 0.094 0.000 0.895 42 R CB 2.122 32.438 30.300 0.026 0.000 1.191 42 R HN 0.866 nan 8.270 nan 0.000 0.444 43 G N 1.667 110.563 108.800 0.160 0.000 2.721 43 G HA2 -0.277 3.683 3.960 0.001 0.000 0.686 43 G HA3 -0.277 3.683 3.960 0.001 0.000 0.686 43 G C 0.058 175.017 174.900 0.099 0.000 1.236 43 G CA -0.236 44.950 45.100 0.143 0.000 0.786 43 G HN 0.502 nan 8.290 nan 0.000 0.616 44 F N 1.727 121.623 119.950 -0.089 0.000 2.069 44 F HA 0.142 4.669 4.527 0.000 0.000 0.298 44 F C 1.761 177.382 175.800 -0.297 0.000 1.113 44 F CA 1.716 59.519 58.000 -0.329 0.000 1.214 44 F CB -0.105 38.781 39.000 -0.191 0.000 0.978 44 F HN 0.429 nan 8.300 nan 0.000 0.474 45 L N 0.882 122.002 121.223 -0.172 0.000 2.342 45 L HA 0.233 4.573 4.340 0.001 0.000 0.285 45 L C 1.514 178.337 176.870 -0.079 0.000 1.095 45 L CA -0.102 54.616 54.840 -0.204 0.000 0.843 45 L CB 0.642 42.683 42.059 -0.030 0.000 1.201 45 L HN 0.193 nan 8.230 nan 0.000 0.445 46 A N 4.898 127.675 122.820 -0.073 0.000 1.940 46 A HA -0.216 4.104 4.320 0.001 0.000 0.219 46 A C 2.356 180.051 177.584 0.185 0.000 1.176 46 A CA 1.876 53.975 52.037 0.103 0.000 0.631 46 A CB -0.440 18.654 19.000 0.156 0.000 0.814 46 A HN 0.941 nan 8.150 nan 0.000 0.446 47 R N -0.670 119.916 120.500 0.144 0.000 2.127 47 R HA -0.147 4.193 4.340 0.001 0.000 0.238 47 R C 1.360 177.731 176.300 0.119 0.000 1.134 47 R CA 1.711 57.888 56.100 0.130 0.000 0.975 47 R CB -0.411 29.974 30.300 0.143 0.000 0.865 47 R HN 0.367 nan 8.270 nan 0.000 0.447 48 E N 0.941 121.196 120.200 0.092 0.000 2.152 48 E HA -0.182 4.168 4.350 0.001 0.000 0.192 48 E C 1.909 178.542 176.600 0.056 0.000 0.983 48 E CA 1.058 57.498 56.400 0.066 0.000 0.818 48 E CB -0.147 29.585 29.700 0.053 0.000 0.758 48 E HN 0.610 nan 8.360 nan 0.000 0.467 49 Q N -0.407 119.432 119.800 0.064 0.000 2.123 49 Q HA -0.133 4.208 4.340 0.001 0.000 0.199 49 Q C 1.738 177.704 176.000 -0.057 0.000 0.966 49 Q CA 0.975 56.777 55.803 -0.003 0.000 0.845 49 Q CB -0.060 28.663 28.738 -0.025 0.000 0.907 49 Q HN 0.286 nan 8.270 nan 0.000 0.439 50 Y N 0.130 120.388 120.300 -0.071 0.000 2.181 50 Y HA -0.194 4.356 4.550 0.001 0.000 0.288 50 Y C 2.548 178.408 175.900 -0.067 0.000 1.146 50 Y CA 1.564 59.603 58.100 -0.101 0.000 1.164 50 Y CB -0.069 38.296 38.460 -0.158 0.000 0.982 50 Y HN 0.085 nan 8.280 nan 0.000 0.515 51 R N 0.234 120.789 120.500 0.092 0.000 2.091 51 R HA -0.213 4.127 4.340 0.001 0.000 0.238 51 R C 2.313 178.619 176.300 0.010 0.000 1.136 51 R CA 1.269 57.394 56.100 0.042 0.000 0.959 51 R CB -0.415 29.907 30.300 0.037 0.000 0.856 51 R HN 0.349 nan 8.270 nan 0.000 0.437 52 A N 0.749 123.566 122.820 -0.006 0.000 1.969 52 A HA -0.142 4.178 4.320 0.001 0.000 0.218 52 A C 1.969 179.525 177.584 -0.047 0.000 1.169 52 A CA 0.920 52.941 52.037 -0.026 0.000 0.635 52 A CB -0.429 18.552 19.000 -0.032 0.000 0.810 52 A HN 0.349 nan 8.150 nan 0.000 0.445 53 L N -1.387 119.790 121.223 -0.077 0.000 2.017 53 L HA 0.099 4.439 4.340 0.001 0.000 0.208 53 L C 1.051 177.892 176.870 -0.048 0.000 1.073 53 L CA 1.855 56.637 54.840 -0.097 0.000 0.745 53 L CB -0.140 41.806 42.059 -0.188 0.000 0.894 53 L HN 0.454 nan 8.230 nan 0.000 0.432 54 R N -2.129 118.359 120.500 -0.020 0.000 2.647 54 R HA 0.183 4.523 4.340 0.001 0.000 0.260 54 R C -2.225 174.080 176.300 0.009 0.000 1.154 54 R CA -1.115 54.984 56.100 -0.002 0.000 1.029 54 R CB 1.463 31.767 30.300 0.006 0.000 1.262 54 R HN -0.195 nan 8.270 nan 0.000 0.437 55 P HA -0.260 nan 4.420 nan 0.000 0.217 55 P C 0.545 177.847 177.300 0.004 0.000 1.158 55 P CA 1.781 64.885 63.100 0.006 0.000 0.887 55 P CB 0.114 31.816 31.700 0.002 0.000 0.792 56 D N -0.673 119.725 120.400 -0.003 0.000 2.310 56 D HA -0.119 4.521 4.640 0.001 0.000 0.212 56 D C 1.748 178.028 176.300 -0.034 0.000 0.965 56 D CA 0.737 54.726 54.000 -0.019 0.000 0.879 56 D CB -0.708 40.078 40.800 -0.024 0.000 0.921 56 D HN 0.238 nan 8.370 nan 0.000 0.510 57 L N 0.630 121.853 121.223 0.001 0.000 2.275 57 L HA -0.078 4.262 4.340 0.001 0.000 0.215 57 L C 2.901 179.769 176.870 -0.003 0.000 1.119 57 L CA 0.770 55.629 54.840 0.031 0.000 0.790 57 L CB -0.373 41.780 42.059 0.156 0.000 0.919 57 L HN 0.053 nan 8.230 nan 0.000 0.443 58 A N 0.342 123.166 122.820 0.005 0.000 1.865 58 A HA -0.249 4.071 4.320 0.001 0.000 0.217 58 A C 1.924 179.462 177.584 -0.077 0.000 1.191 58 A CA 2.172 54.202 52.037 -0.012 0.000 0.623 58 A CB -0.495 18.512 19.000 0.012 0.000 0.826 58 A HN 0.330 nan 8.150 nan 0.000 0.444 59 D N -0.564 119.791 120.400 -0.075 0.000 2.183 59 D HA -0.056 4.584 4.640 0.001 0.000 0.203 59 D C 1.947 178.165 176.300 -0.135 0.000 0.969 59 D CA 1.057 55.000 54.000 -0.095 0.000 0.842 59 D CB -0.209 40.556 40.800 -0.058 0.000 0.957 59 D HN 0.504 nan 8.370 nan 0.000 0.484 60 K N 0.313 120.610 120.400 -0.173 0.000 2.002 60 K HA -0.080 4.241 4.320 0.001 0.000 0.209 60 K C 2.129 178.643 176.600 -0.142 0.000 1.048 60 K CA 0.962 57.082 56.287 -0.278 0.000 0.930 60 K CB -0.087 32.002 32.500 -0.686 0.000 0.714 60 K HN 0.024 nan 8.250 nan 0.000 0.438 61 V N 1.160 120.956 119.914 -0.197 0.000 2.427 61 V HA -0.193 3.927 4.120 0.001 0.000 0.248 61 V C 2.356 178.150 176.094 -0.499 0.000 1.051 61 V CA 1.833 63.950 62.300 -0.305 0.000 1.048 61 V CB -0.876 30.494 31.823 -0.755 0.000 0.666 61 V HN 0.312 nan 8.190 nan 0.000 0.456 62 A N 1.361 123.844 122.820 -0.562 0.000 1.940 62 A HA -0.226 4.094 4.320 0.001 0.000 0.219 62 A C 2.576 179.699 177.584 -0.768 0.000 1.176 62 A CA 2.294 53.735 52.037 -0.993 0.000 0.631 62 A CB -0.829 17.878 19.000 -0.488 0.000 0.814 62 A HN 0.712 nan 8.150 nan 0.000 0.446 63 S N -0.363 115.119 115.700 -0.364 0.000 2.419 63 S HA -0.119 4.351 4.470 0.001 0.000 0.233 63 S C 1.728 176.195 174.600 -0.222 0.000 1.016 63 S CA 1.436 59.516 58.200 -0.200 0.000 0.974 63 S CB -0.848 62.334 63.200 -0.030 0.000 0.786 63 S HN 0.266 nan 8.310 nan 0.000 0.492 64 V N 1.901 121.651 119.914 -0.274 0.000 2.270 64 V HA -0.145 3.975 4.120 0.001 0.000 0.245 64 V C 2.479 178.209 176.094 -0.607 0.000 1.043 64 V CA 1.993 64.113 62.300 -0.300 0.000 1.014 64 V CB -1.270 30.441 31.823 -0.187 0.000 0.645 64 V HN 0.853 nan 8.190 nan 0.000 0.447 65 Y N 0.241 120.045 120.300 -0.828 0.000 2.561 65 Y HA 0.154 4.705 4.550 0.001 0.000 0.291 65 Y C 1.964 177.618 175.900 -0.410 0.000 1.141 65 Y CA 0.604 57.919 58.100 -1.309 0.000 1.303 65 Y CB -0.547 37.192 38.460 -1.202 0.000 1.015 65 Y HN 0.272 nan 8.280 nan 0.000 0.547 66 E N 1.327 121.445 120.200 -0.136 0.000 2.478 66 E HA 0.232 4.583 4.350 0.001 0.000 0.194 66 E C 0.674 177.337 176.600 0.106 0.000 1.045 66 E CA 0.049 56.502 56.400 0.089 0.000 0.868 66 E CB 0.270 29.977 29.700 0.011 0.000 0.885 66 E HN 0.485 nan 8.360 nan 0.000 0.505 67 A N 2.606 125.427 122.820 0.001 0.000 2.371 67 A HA 0.305 4.625 4.320 0.001 0.000 0.257 67 A C -2.347 175.193 177.584 -0.073 0.000 1.089 67 A CA -1.418 50.591 52.037 -0.047 0.000 0.794 67 A CB -0.011 18.951 19.000 -0.064 0.000 1.029 67 A HN -0.135 nan 8.150 nan 0.000 0.488 68 P HA 0.204 nan 4.420 nan 0.000 0.261 68 P C 1.076 178.337 177.300 -0.065 0.000 1.173 68 P CA 2.013 64.890 63.100 -0.371 0.000 0.760 68 P CB 0.527 31.948 31.700 -0.464 0.000 0.783 69 G N 2.304 111.131 108.800 0.046 0.000 2.241 69 G HA2 -0.381 3.579 3.960 0.001 0.000 0.244 69 G HA3 -0.381 3.579 3.960 0.001 0.000 0.244 69 G C 0.829 175.794 174.900 0.108 0.000 0.998 69 G CA 0.243 45.390 45.100 0.079 0.000 0.621 69 G HN 0.504 nan 8.290 nan 0.000 0.519 70 F N 1.063 121.016 119.950 0.005 0.000 2.046 70 F HA 0.164 4.691 4.527 0.001 0.000 0.297 70 F C 2.348 178.074 175.800 -0.123 0.000 1.123 70 F CA 2.541 60.480 58.000 -0.101 0.000 1.199 70 F CB -0.408 38.478 39.000 -0.191 0.000 0.972 70 F HN 0.138 nan 8.300 nan 0.000 0.474 71 F N 0.087 120.080 119.950 0.072 0.000 2.186 71 F HA -0.154 4.373 4.527 0.001 0.000 0.299 71 F C 2.448 178.244 175.800 -0.007 0.000 1.090 71 F CA 1.363 59.340 58.000 -0.037 0.000 1.307 71 F CB -0.881 38.198 39.000 0.132 0.000 1.019 71 F HN 0.033 nan 8.300 nan 0.000 0.489 72 L N 0.032 121.421 121.223 0.276 0.000 2.079 72 L HA -0.233 4.107 4.340 0.001 0.000 0.210 72 L C 1.236 178.296 176.870 0.316 0.000 1.081 72 L CA 1.773 56.803 54.840 0.316 0.000 0.752 72 L CB -0.376 41.814 42.059 0.219 0.000 0.896 72 L HN 0.063 nan 8.230 nan 0.000 0.433 73 D N 0.061 120.531 120.400 0.116 0.000 2.339 73 D HA 0.158 4.798 4.640 0.001 0.000 0.217 73 D C 0.731 177.046 176.300 0.025 0.000 1.050 73 D CA 0.072 54.112 54.000 0.066 0.000 0.856 73 D CB 0.047 40.839 40.800 -0.014 0.000 0.922 73 D HN 0.286 nan 8.370 nan 0.000 0.518 74 L N 1.425 122.631 121.223 -0.029 0.000 2.485 74 L HA 0.039 4.379 4.340 0.001 0.000 0.275 74 L C 1.006 177.983 176.870 0.178 0.000 1.207 74 L CA 0.348 55.129 54.840 -0.098 0.000 0.855 74 L CB 0.514 42.381 42.059 -0.319 0.000 1.114 74 L HN -0.164 nan 8.230 nan 0.000 0.485 75 E N 3.291 123.538 120.200 0.078 0.000 2.313 75 E HA 0.266 4.616 4.350 0.001 0.000 0.272 75 E C -2.261 174.429 176.600 0.150 0.000 1.038 75 E CA -1.900 54.569 56.400 0.114 0.000 0.863 75 E CB 0.621 30.359 29.700 0.063 0.000 1.060 75 E HN 0.347 nan 8.360 nan 0.000 0.402 76 P HA 0.027 nan 4.420 nan 0.000 0.271 76 P C -0.333 177.036 177.300 0.115 0.000 1.218 76 P CA -0.125 63.074 63.100 0.166 0.000 0.780 76 P CB 0.455 32.182 31.700 0.044 0.000 0.901 77 I N 4.379 125.024 120.570 0.124 0.000 2.648 77 I HA 0.038 4.208 4.170 0.001 0.000 0.284 77 I C -1.679 174.537 176.117 0.164 0.000 1.153 77 I CA -1.841 59.555 61.300 0.160 0.000 1.426 77 I CB -0.252 37.876 38.000 0.212 0.000 1.381 77 I HN 0.219 nan 8.210 nan 0.000 0.571 78 P HA 0.033 nan 4.420 nan 0.000 0.262 78 P C 0.809 178.229 177.300 0.199 0.000 1.182 78 P CA 0.519 63.710 63.100 0.152 0.000 0.761 78 P CB 0.509 32.296 31.700 0.145 0.000 0.795 79 G N 2.785 111.653 108.800 0.114 0.000 2.212 79 G HA2 -0.373 3.587 3.960 0.001 0.000 0.266 79 G HA3 -0.373 3.587 3.960 0.001 0.000 0.266 79 G C 1.119 175.951 174.900 -0.112 0.000 0.978 79 G CA 0.643 45.801 45.100 0.096 0.000 0.632 79 G HN 0.723 nan 8.290 nan 0.000 0.537 80 A N -0.315 122.376 122.820 -0.216 0.000 1.873 80 A HA 0.368 4.688 4.320 0.001 0.000 0.215 80 A C 2.366 179.545 177.584 -0.675 0.000 1.186 80 A CA 2.116 53.701 52.037 -0.753 0.000 0.616 80 A CB -0.314 18.494 19.000 -0.321 0.000 0.823 80 A HN 0.714 nan 8.150 nan 0.000 0.442 81 L N 0.315 121.322 121.223 -0.360 0.000 2.027 81 L HA -0.133 4.207 4.340 0.001 0.000 0.206 81 L C 1.906 178.578 176.870 -0.331 0.000 1.074 81 L CA 1.940 56.579 54.840 -0.335 0.000 0.745 81 L CB -1.136 40.791 42.059 -0.220 0.000 0.898 81 L HN 0.331 nan 8.230 nan 0.000 0.433 82 D N -0.511 119.748 120.400 -0.235 0.000 2.117 82 D HA -0.144 4.497 4.640 0.001 0.000 0.197 82 D C 2.217 178.404 176.300 -0.189 0.000 0.987 82 D CA 1.449 55.358 54.000 -0.152 0.000 0.829 82 D CB -0.047 40.720 40.800 -0.056 0.000 0.961 82 D HN 0.302 nan 8.370 nan 0.000 0.460 83 A N 0.498 123.110 122.820 -0.348 0.000 1.902 83 A HA -0.140 4.180 4.320 0.001 0.000 0.217 83 A C 2.527 179.697 177.584 -0.690 0.000 1.181 83 A CA 1.256 52.986 52.037 -0.511 0.000 0.623 83 A CB -0.760 17.683 19.000 -0.929 0.000 0.818 83 A HN 0.153 nan 8.150 nan 0.000 0.443 84 V N -0.024 119.444 119.914 -0.744 0.000 2.407 84 V HA -0.261 3.859 4.120 0.001 0.000 0.248 84 V C 2.640 178.574 176.094 -0.266 0.000 1.055 84 V CA 2.187 64.155 62.300 -0.554 0.000 1.049 84 V CB -0.818 30.648 31.823 -0.595 0.000 0.662 84 V HN 0.522 nan 8.190 nan 0.000 0.455 85 R N -0.088 120.272 120.500 -0.234 0.000 2.073 85 R HA -0.195 4.145 4.340 0.001 0.000 0.234 85 R C 2.334 178.659 176.300 0.042 0.000 1.134 85 R CA 1.915 58.002 56.100 -0.023 0.000 0.952 85 R CB -0.323 29.948 30.300 -0.049 0.000 0.850 85 R HN 0.609 nan 8.270 nan 0.000 0.433 86 E N 0.450 120.665 120.200 0.025 0.000 2.051 86 E HA -0.219 4.131 4.350 0.001 0.000 0.192 86 E C 2.009 178.723 176.600 0.191 0.000 0.991 86 E CA 1.333 57.819 56.400 0.144 0.000 0.799 86 E CB -0.108 29.757 29.700 0.275 0.000 0.748 86 E HN 0.260 nan 8.360 nan 0.000 0.449 87 M N 0.996 120.646 119.600 0.083 0.000 2.080 87 M HA -0.212 4.269 4.480 0.001 0.000 0.260 87 M C 1.947 178.301 176.300 0.091 0.000 1.068 87 M CA 1.575 56.925 55.300 0.082 0.000 1.109 87 M CB -0.049 32.407 32.600 -0.240 0.000 1.342 87 M HN -0.023 nan 8.290 nan 0.000 0.405 88 N N 0.477 119.218 118.700 0.068 0.000 2.381 88 N HA -0.150 4.591 4.740 0.001 0.000 0.182 88 N C 0.765 176.296 175.510 0.036 0.000 1.025 88 N CA 1.377 54.462 53.050 0.057 0.000 0.888 88 N CB -0.081 38.470 38.487 0.108 0.000 0.965 88 N HN 0.373 nan 8.380 nan 0.000 0.438 89 D N -0.458 119.982 120.400 0.066 0.000 2.348 89 D HA 0.063 4.703 4.640 0.001 0.000 0.211 89 D C 0.110 176.446 176.300 0.061 0.000 0.998 89 D CA 0.104 54.135 54.000 0.051 0.000 0.873 89 D CB 0.128 40.964 40.800 0.060 0.000 0.925 89 D HN 0.292 nan 8.370 nan 0.000 0.524 90 L N 1.752 123.029 121.223 0.091 0.000 2.461 90 L HA 0.167 4.507 4.340 0.001 0.000 0.272 90 L C -1.900 175.009 176.870 0.065 0.000 1.197 90 L CA -1.551 53.346 54.840 0.094 0.000 0.836 90 L CB 0.046 42.191 42.059 0.143 0.000 1.105 90 L HN -0.218 nan 8.230 nan 0.000 0.477 91 P HA 0.024 nan 4.420 nan 0.000 0.269 91 P C -0.704 176.625 177.300 0.048 0.000 1.209 91 P CA -0.083 63.041 63.100 0.041 0.000 0.776 91 P CB 0.317 32.037 31.700 0.034 0.000 0.876 92 D N -0.674 119.751 120.400 0.041 0.000 2.708 92 D HA -0.125 4.515 4.640 0.001 0.000 0.236 92 D C -0.682 175.654 176.300 0.061 0.000 1.146 92 D CA 1.262 55.290 54.000 0.046 0.000 0.662 92 D CB -1.906 38.921 40.800 0.045 0.000 1.059 92 D HN 0.338 nan 8.370 nan 0.000 0.428 93 T N 0.495 115.084 114.554 0.059 0.000 2.971 93 T HA 0.496 4.846 4.350 0.001 0.000 0.304 93 T C -0.173 174.553 174.700 0.044 0.000 1.038 93 T CA -0.767 61.377 62.100 0.074 0.000 1.007 93 T CB 2.448 71.377 68.868 0.101 0.000 1.055 93 T HN -0.059 nan 8.240 nan 0.000 0.451 94 Q N 1.411 121.242 119.800 0.053 0.000 2.340 94 Q HA 0.735 5.075 4.340 0.001 0.000 0.268 94 Q C -1.163 174.844 176.000 0.012 0.000 1.031 94 Q CA -0.918 54.887 55.803 0.003 0.000 0.804 94 Q CB 2.732 31.506 28.738 0.059 0.000 1.286 94 Q HN 0.414 nan 8.270 nan 0.000 0.448 95 V N 3.047 122.900 119.914 -0.102 0.000 2.495 95 V HA 0.549 4.670 4.120 0.001 0.000 0.298 95 V C -1.002 174.964 176.094 -0.215 0.000 1.031 95 V CA -0.609 61.663 62.300 -0.047 0.000 0.871 95 V CB 0.841 32.674 31.823 0.017 0.000 0.988 95 V HN 0.599 nan 8.190 nan 0.000 0.432 96 F N 3.694 123.663 119.950 0.031 0.000 2.532 96 F HA 0.609 5.136 4.527 0.000 0.000 0.321 96 F C 0.195 176.000 175.800 0.008 0.000 1.089 96 F CA -0.738 57.275 58.000 0.021 0.000 0.926 96 F CB 1.862 40.867 39.000 0.008 0.000 1.168 96 F HN 0.258 nan 8.300 nan 0.000 0.459 97 I N 3.130 123.807 120.570 0.178 0.000 2.291 97 I HA 0.157 4.327 4.170 0.001 0.000 0.292 97 I C -0.623 175.525 176.117 0.051 0.000 1.064 97 I CA -0.192 61.153 61.300 0.074 0.000 1.269 97 I CB 0.584 38.605 38.000 0.034 0.000 1.418 97 I HN 0.467 nan 8.210 nan 0.000 0.485 98 C N 6.018 125.323 119.300 0.009 0.000 2.264 98 C HA 0.649 5.109 4.460 0.001 0.000 0.322 98 C C 0.274 175.227 174.990 -0.062 0.000 1.210 98 C CA 0.023 59.024 59.018 -0.029 0.000 1.539 98 C CB -0.005 27.696 27.740 -0.065 0.000 2.167 98 C HN 0.834 nan 8.230 nan 0.000 0.463 99 T N 3.748 118.272 114.554 -0.050 0.000 2.903 99 T HA 0.633 4.983 4.350 0.001 0.000 0.299 99 T C -0.628 174.047 174.700 -0.042 0.000 1.093 99 T CA -0.161 61.905 62.100 -0.058 0.000 1.002 99 T CB 1.535 70.361 68.868 -0.070 0.000 1.127 99 T HN 0.640 nan 8.240 nan 0.000 0.488 100 S N 4.530 120.204 115.700 -0.043 0.000 2.489 100 S HA 0.666 5.136 4.470 0.001 0.000 0.291 100 S C -2.423 172.154 174.600 -0.037 0.000 1.151 100 S CA -0.976 57.208 58.200 -0.027 0.000 1.082 100 S CB 1.424 64.615 63.200 -0.016 0.000 1.019 100 S HN 0.684 nan 8.310 nan 0.000 0.492 101 P HA 0.297 nan 4.420 nan 0.000 0.276 101 P C -0.497 176.818 177.300 0.025 0.000 1.244 101 P CA -0.647 62.440 63.100 -0.023 0.000 0.801 101 P CB 0.513 32.232 31.700 0.031 0.000 1.006 102 L N 1.480 122.732 121.223 0.047 0.000 2.492 102 L HA -0.014 4.327 4.340 0.001 0.000 0.280 102 L C 2.338 179.295 176.870 0.145 0.000 1.240 102 L CA -0.206 54.706 54.840 0.120 0.000 0.831 102 L CB -0.266 41.916 42.059 0.204 0.000 1.100 102 L HN 0.371 nan 8.230 nan 0.000 0.505 103 L N 0.926 122.232 121.223 0.139 0.000 2.042 103 L HA -0.143 4.197 4.340 0.001 0.000 0.210 103 L C 1.124 178.093 176.870 0.165 0.000 1.076 103 L CA 1.398 56.327 54.840 0.148 0.000 0.749 103 L CB -0.409 41.718 42.059 0.114 0.000 0.893 103 L HN 0.536 nan 8.230 nan 0.000 0.432 104 K N 0.783 121.257 120.400 0.123 0.000 2.111 104 K HA -0.007 4.313 4.320 0.001 0.000 0.249 104 K C 0.656 177.268 176.600 0.020 0.000 1.157 104 K CA -0.171 56.136 56.287 0.034 0.000 1.048 104 K CB 0.130 32.669 32.500 0.064 0.000 1.498 104 K HN 0.257 nan 8.250 nan 0.000 0.344 105 Y N -1.624 118.720 120.300 0.073 0.000 2.516 105 Y HA -0.119 4.432 4.550 0.001 0.000 0.291 105 Y C 2.069 178.010 175.900 0.069 0.000 1.131 105 Y CA 0.595 58.725 58.100 0.051 0.000 1.281 105 Y CB -0.522 37.950 38.460 0.021 0.000 1.013 105 Y HN 0.571 nan 8.280 nan 0.000 0.554 106 H N 0.352 119.089 119.070 -0.553 0.000 2.289 106 H HA -0.227 4.329 4.556 0.000 0.000 0.294 106 H C 0.717 175.859 175.328 -0.309 0.000 1.095 106 H CA 2.184 57.937 56.048 -0.492 0.000 1.256 106 H CB -0.181 29.155 29.762 -0.709 0.000 1.359 106 H HN 0.626 nan 8.280 nan 0.000 0.487 107 H N -1.573 117.520 119.070 0.037 0.000 2.517 107 H HA 0.097 4.654 4.556 0.000 0.000 0.282 107 H C 1.577 177.012 175.328 0.178 0.000 1.023 107 H CA 0.063 56.135 56.048 0.041 0.000 1.169 107 H CB 0.542 30.303 29.762 -0.002 0.000 1.454 107 H HN 0.278 nan 8.280 nan 0.000 0.556 108 C N -0.282 119.120 119.300 0.170 0.000 2.406 108 C HA 0.029 4.489 4.460 0.001 0.000 0.343 108 C C 2.699 177.653 174.990 -0.060 0.000 1.397 108 C CA 0.607 59.575 59.018 -0.084 0.000 2.069 108 C CB -0.817 26.783 27.740 -0.233 0.000 2.374 108 C HN 0.463 nan 8.230 nan 0.000 0.545 109 V N 1.758 121.714 119.914 0.071 0.000 2.261 109 V HA 0.142 4.263 4.120 0.001 0.000 0.246 109 V C 2.519 178.713 176.094 0.166 0.000 1.047 109 V CA 2.745 65.110 62.300 0.109 0.000 1.015 109 V CB -1.940 29.945 31.823 0.103 0.000 0.642 109 V HN 0.508 nan 8.190 nan 0.000 0.446 110 G N -0.290 108.593 108.800 0.138 0.000 2.422 110 G HA2 -0.178 3.783 3.960 0.001 0.000 0.218 110 G HA3 -0.178 3.783 3.960 0.001 0.000 0.218 110 G C 1.477 176.509 174.900 0.220 0.000 1.146 110 G CA 0.854 46.040 45.100 0.143 0.000 0.769 110 G HN 0.642 nan 8.290 nan 0.000 0.547 111 E N 0.346 120.677 120.200 0.218 0.000 2.110 111 E HA -0.089 4.261 4.350 0.001 0.000 0.193 111 E C 2.469 179.244 176.600 0.290 0.000 0.988 111 E CA 0.756 57.312 56.400 0.260 0.000 0.804 111 E CB -0.062 29.820 29.700 0.304 0.000 0.745 111 E HN 0.386 nan 8.360 nan 0.000 0.458 112 K N 0.064 120.594 120.400 0.217 0.000 2.057 112 K HA -0.149 4.171 4.320 0.001 0.000 0.207 112 K C 1.990 178.736 176.600 0.243 0.000 1.049 112 K CA 1.200 57.593 56.287 0.178 0.000 0.931 112 K CB -0.176 32.341 32.500 0.028 0.000 0.714 112 K HN 0.110 nan 8.250 nan 0.000 0.440 113 Y N 0.849 121.230 120.300 0.136 0.000 2.128 113 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 113 Y C 2.577 178.576 175.900 0.166 0.000 1.154 113 Y CA 1.526 59.709 58.100 0.138 0.000 1.149 113 Y CB -0.257 38.262 38.460 0.098 0.000 0.976 113 Y HN -0.026 nan 8.280 nan 0.000 0.505 114 R N -0.551 120.140 120.500 0.317 0.000 2.096 114 R HA -0.206 4.134 4.340 0.001 0.000 0.235 114 R C 2.043 178.490 176.300 0.246 0.000 1.127 114 R CA 1.634 57.873 56.100 0.232 0.000 0.968 114 R CB -1.172 29.245 30.300 0.196 0.000 0.861 114 R HN 0.496 nan 8.270 nan 0.000 0.440 115 W N -0.353 121.033 121.300 0.144 0.000 2.335 115 W HA -0.201 4.459 4.660 0.000 0.000 0.311 115 W C 1.761 178.390 176.519 0.183 0.000 1.213 115 W CA 1.888 59.347 57.345 0.191 0.000 1.274 115 W CB -0.249 29.297 29.460 0.144 0.000 1.148 115 W HN -0.072 nan 8.180 nan 0.000 0.498 116 V N 0.461 120.633 119.914 0.430 0.000 2.295 116 V HA -0.335 3.785 4.120 0.001 0.000 0.246 116 V C 2.218 178.359 176.094 0.078 0.000 1.049 116 V CA 2.386 64.829 62.300 0.238 0.000 1.024 116 V CB -1.089 30.836 31.823 0.170 0.000 0.648 116 V HN 0.278 nan 8.190 nan 0.000 0.447 117 E N -0.201 120.054 120.200 0.092 0.000 2.070 117 E HA -0.299 4.051 4.350 0.001 0.000 0.197 117 E C 2.297 178.869 176.600 -0.046 0.000 1.004 117 E CA 1.842 58.270 56.400 0.046 0.000 0.805 117 E CB -0.057 29.687 29.700 0.072 0.000 0.744 117 E HN 0.694 nan 8.360 nan 0.000 0.451 118 Q N -1.130 118.599 119.800 -0.119 0.000 2.083 118 Q HA -0.143 4.197 4.340 0.001 0.000 0.198 118 Q C 1.968 177.707 176.000 -0.435 0.000 0.969 118 Q CA 1.487 57.118 55.803 -0.287 0.000 0.838 118 Q CB -0.061 28.449 28.738 -0.381 0.000 0.900 118 Q HN 0.485 nan 8.270 nan 0.000 0.436 119 H N -0.792 118.014 119.070 -0.441 0.000 2.482 119 H HA 0.099 4.655 4.556 0.000 0.000 0.286 119 H C 1.404 176.513 175.328 -0.365 0.000 1.017 119 H CA 0.829 56.557 56.048 -0.533 0.000 1.322 119 H CB 0.486 29.618 29.762 -1.050 0.000 1.426 119 H HN 0.059 nan 8.280 nan 0.000 0.546 120 L N -1.490 119.627 121.223 -0.176 0.000 2.840 120 L HA 0.348 4.688 4.340 0.001 0.000 0.249 120 L C 0.495 177.390 176.870 0.042 0.000 1.119 120 L CA 0.206 54.947 54.840 -0.164 0.000 0.930 120 L CB 0.989 42.828 42.059 -0.367 0.000 1.295 120 L HN 0.421 nan 8.230 nan 0.000 0.534 121 G N 0.295 109.115 108.800 0.033 0.000 2.663 121 G HA2 -0.152 3.808 3.960 0.001 0.000 0.686 121 G HA3 -0.152 3.808 3.960 0.001 0.000 0.686 121 G C -2.487 172.472 174.900 0.098 0.000 1.288 121 G CA -0.555 44.583 45.100 0.062 0.000 0.836 121 G HN -0.113 nan 8.290 nan 0.000 0.584 122 P HA -0.085 nan 4.420 nan 0.000 0.218 122 P C 1.804 179.122 177.300 0.029 0.000 1.148 122 P CA 1.694 64.823 63.100 0.048 0.000 0.822 122 P CB 0.054 31.770 31.700 0.026 0.000 0.784 123 Q N -1.946 117.850 119.800 -0.008 0.000 2.170 123 Q HA -0.121 4.220 4.340 0.001 0.000 0.203 123 Q C 1.764 177.636 176.000 -0.213 0.000 0.976 123 Q CA 1.177 56.903 55.803 -0.129 0.000 0.858 123 Q CB -0.472 28.142 28.738 -0.207 0.000 0.907 123 Q HN 0.277 nan 8.270 nan 0.000 0.433 124 F N -0.675 119.242 119.950 -0.055 0.000 2.367 124 F HA -0.122 4.405 4.527 0.001 0.000 0.298 124 F C 2.085 177.849 175.800 -0.059 0.000 1.094 124 F CA 0.422 58.380 58.000 -0.069 0.000 1.409 124 F CB -0.053 38.908 39.000 -0.066 0.000 1.064 124 F HN -0.136 nan 8.300 nan 0.000 0.528 125 V N -0.028 119.954 119.914 0.112 0.000 2.392 125 V HA -0.288 3.832 4.120 0.001 0.000 0.249 125 V C 1.900 178.020 176.094 0.045 0.000 1.059 125 V CA 1.913 64.247 62.300 0.057 0.000 1.051 125 V CB -0.628 31.263 31.823 0.113 0.000 0.658 125 V HN 0.341 nan 8.190 nan 0.000 0.455 126 E N -0.072 120.147 120.200 0.031 0.000 2.409 126 E HA -0.117 4.233 4.350 0.001 0.000 0.198 126 E C 1.753 178.371 176.600 0.029 0.000 1.024 126 E CA 0.319 56.740 56.400 0.034 0.000 0.861 126 E CB -0.003 29.692 29.700 -0.008 0.000 0.788 126 E HN 0.459 nan 8.360 nan 0.000 0.521 127 R N 0.306 120.797 120.500 -0.016 0.000 2.359 127 R HA 0.225 4.565 4.340 0.001 0.000 0.231 127 R C 0.432 176.830 176.300 0.164 0.000 0.913 127 R CA -0.054 56.035 56.100 -0.020 0.000 1.075 127 R CB -0.102 30.073 30.300 -0.209 0.000 1.087 127 R HN 0.157 nan 8.270 nan 0.000 0.515 128 I N 1.922 122.536 120.570 0.072 0.000 2.496 128 I HA 0.148 4.319 4.170 0.001 0.000 0.285 128 I C 0.303 176.478 176.117 0.096 0.000 1.080 128 I CA 0.052 61.348 61.300 -0.006 0.000 1.404 128 I CB 0.643 38.422 38.000 -0.370 0.000 1.403 128 I HN -0.197 nan 8.210 nan 0.000 0.539 129 I N 7.094 127.712 120.570 0.080 0.000 2.410 129 I HA 0.269 4.439 4.170 0.001 0.000 0.286 129 I C -0.799 175.338 176.117 0.033 0.000 1.009 129 I CA -0.697 60.635 61.300 0.053 0.000 1.111 129 I CB 1.804 39.795 38.000 -0.014 0.000 1.262 129 I HN 0.320 nan 8.210 nan 0.000 0.443 130 L N 6.114 127.377 121.223 0.066 0.000 2.282 130 L HA 0.690 5.030 4.340 0.001 0.000 0.288 130 L C -0.142 176.743 176.870 0.025 0.000 1.033 130 L CA 0.375 55.249 54.840 0.057 0.000 0.807 130 L CB 1.457 43.590 42.059 0.124 0.000 1.209 130 L HN 0.676 nan 8.230 nan 0.000 0.423 131 T N 3.972 118.529 114.554 0.005 0.000 3.047 131 T HA 0.359 4.709 4.350 0.001 0.000 0.340 131 T C 0.457 175.155 174.700 -0.004 0.000 1.421 131 T CA -0.612 61.487 62.100 -0.001 0.000 1.090 131 T CB 0.939 69.806 68.868 -0.002 0.000 1.292 131 T HN 0.607 nan 8.240 nan 0.000 0.480 132 R N 1.686 122.185 120.500 -0.001 0.000 2.297 132 R HA 0.170 4.510 4.340 0.001 0.000 0.197 132 R C -0.182 176.121 176.300 0.004 0.000 0.943 132 R CA 0.185 56.286 56.100 0.002 0.000 1.038 132 R CB 0.049 30.354 30.300 0.009 0.000 0.957 132 R HN 0.552 nan 8.270 nan 0.000 0.484 133 D N 0.585 120.991 120.400 0.011 0.000 2.421 133 D HA 0.155 4.796 4.640 0.001 0.000 0.254 133 D C 0.222 176.556 176.300 0.056 0.000 1.238 133 D CA -0.227 53.790 54.000 0.028 0.000 0.919 133 D CB 1.056 41.869 40.800 0.021 0.000 1.152 133 D HN -0.168 nan 8.370 nan 0.000 0.552 134 K N 0.722 121.174 120.400 0.087 0.000 2.365 134 K HA -0.029 4.291 4.320 0.001 0.000 0.197 134 K C 1.770 178.614 176.600 0.406 0.000 1.042 134 K CA 0.808 57.183 56.287 0.147 0.000 0.987 134 K CB 0.247 32.744 32.500 -0.006 0.000 0.779 134 K HN 0.428 nan 8.250 nan 0.000 0.484 135 T N -0.980 113.771 114.554 0.328 0.000 3.007 135 T HA -0.055 4.296 4.350 0.001 0.000 0.270 135 T C 1.772 176.497 174.700 0.041 0.000 1.107 135 T CA 0.905 63.105 62.100 0.168 0.000 1.118 135 T CB -0.352 68.506 68.868 -0.016 0.000 0.889 135 T HN 0.086 nan 8.240 nan 0.000 0.506 136 V N -0.780 119.177 119.914 0.070 0.000 3.633 136 V HA 0.477 4.598 4.120 0.001 0.000 0.283 136 V C 0.402 176.520 176.094 0.041 0.000 1.305 136 V CA -0.716 61.598 62.300 0.023 0.000 1.153 136 V CB -0.695 31.131 31.823 0.005 0.000 0.950 136 V HN 0.287 nan 8.190 nan 0.000 0.432 137 V N 2.228 122.214 119.914 0.120 0.000 2.394 137 V HA 0.448 4.568 4.120 0.001 0.000 0.282 137 V C -0.066 176.127 176.094 0.166 0.000 1.031 137 V CA -0.588 61.770 62.300 0.096 0.000 0.881 137 V CB 1.551 33.410 31.823 0.061 0.000 0.982 137 V HN 0.428 nan 8.190 nan 0.000 0.451 138 L N 5.472 126.732 121.223 0.063 0.000 2.361 138 L HA 0.765 5.105 4.340 0.001 0.000 0.278 138 L C 0.471 177.420 176.870 0.131 0.000 1.113 138 L CA 1.103 55.990 54.840 0.078 0.000 0.849 138 L CB 0.243 42.314 42.059 0.019 0.000 1.155 138 L HN 0.836 nan 8.230 nan 0.000 0.452 139 G N 3.294 112.232 108.800 0.229 0.000 2.559 139 G HA2 0.216 4.176 3.960 0.001 0.000 0.291 139 G HA3 0.216 4.176 3.960 0.001 0.000 0.291 139 G C -0.459 174.592 174.900 0.252 0.000 1.424 139 G CA -0.239 44.997 45.100 0.226 0.000 0.786 139 G HN 0.469 nan 8.290 nan 0.000 0.485 140 D N -0.928 119.597 120.400 0.209 0.000 2.277 140 D HA 0.131 4.771 4.640 0.001 0.000 0.209 140 D C 0.480 176.920 176.300 0.233 0.000 0.970 140 D CA 0.939 55.054 54.000 0.193 0.000 0.874 140 D CB 0.894 41.781 40.800 0.145 0.000 0.982 140 D HN 0.068 nan 8.370 nan 0.000 0.504 141 L N 0.837 122.191 121.223 0.217 0.000 2.445 141 L HA 0.399 4.740 4.340 0.001 0.000 0.262 141 L C -1.406 175.499 176.870 0.058 0.000 0.974 141 L CA -0.927 54.020 54.840 0.178 0.000 0.822 141 L CB 3.070 45.217 42.059 0.146 0.000 1.339 141 L HN -0.175 nan 8.230 nan 0.000 0.409 142 L N 3.856 125.054 121.223 -0.041 0.000 2.372 142 L HA 0.602 4.942 4.340 0.001 0.000 0.274 142 L C -1.079 175.754 176.870 -0.061 0.000 0.988 142 L CA 0.032 54.703 54.840 -0.280 0.000 0.833 142 L CB 1.434 42.922 42.059 -0.952 0.000 1.236 142 L HN 0.397 nan 8.230 nan 0.000 0.410 143 I N 5.194 125.745 120.570 -0.032 0.000 2.307 143 I HA 0.438 4.608 4.170 0.001 0.000 0.289 143 I C -0.738 175.383 176.117 0.007 0.000 1.021 143 I CA -0.125 61.196 61.300 0.035 0.000 1.224 143 I CB 1.028 39.050 38.000 0.038 0.000 1.376 143 I HN 0.559 nan 8.210 nan 0.000 0.470 144 D N 5.450 125.913 120.400 0.104 0.000 2.937 144 D HA 0.046 4.686 4.640 0.001 0.000 0.215 144 D C -0.054 176.384 176.300 0.231 0.000 1.274 144 D CA -0.356 53.690 54.000 0.076 0.000 0.869 144 D CB 2.123 42.849 40.800 -0.123 0.000 1.675 144 D HN 0.603 nan 8.370 nan 0.000 0.538 145 D N 2.256 122.786 120.400 0.216 0.000 2.355 145 D HA -0.059 4.582 4.640 0.001 0.000 0.218 145 D C 0.487 176.987 176.300 0.334 0.000 1.004 145 D CA 0.104 54.282 54.000 0.295 0.000 0.880 145 D CB 0.333 41.343 40.800 0.350 0.000 0.911 145 D HN 0.166 nan 8.370 nan 0.000 0.528 146 K N 0.918 121.395 120.400 0.128 0.000 2.401 146 K HA -0.017 4.304 4.320 0.001 0.000 0.278 146 K C 0.171 176.752 176.600 -0.032 0.000 1.018 146 K CA -0.290 55.839 56.287 -0.265 0.000 0.981 146 K CB 0.961 33.011 32.500 -0.750 0.000 0.933 146 K HN -0.304 nan 8.250 nan 0.000 0.477 147 D N 1.236 121.614 120.400 -0.037 0.000 2.106 147 D HA -0.124 4.516 4.640 0.001 0.000 0.191 147 D C -0.003 176.368 176.300 0.118 0.000 0.997 147 D CA 1.526 55.571 54.000 0.074 0.000 0.834 147 D CB 0.100 40.934 40.800 0.056 0.000 0.956 147 D HN 0.496 nan 8.370 nan 0.000 0.448 148 T N -0.191 114.371 114.554 0.014 0.000 2.916 148 T HA 0.530 4.881 4.350 0.001 0.000 0.298 148 T C -0.701 173.948 174.700 -0.084 0.000 1.031 148 T CA -0.738 61.387 62.100 0.042 0.000 0.993 148 T CB 2.837 71.725 68.868 0.035 0.000 1.045 148 T HN -0.307 nan 8.240 nan 0.000 0.454 149 V N 4.901 124.762 119.914 -0.088 0.000 2.347 149 V HA 0.601 4.721 4.120 0.001 0.000 0.280 149 V C 0.276 176.417 176.094 0.078 0.000 1.021 149 V CA -0.754 61.487 62.300 -0.098 0.000 0.847 149 V CB 0.782 32.442 31.823 -0.271 0.000 0.990 149 V HN 0.844 nan 8.190 nan 0.000 0.444 150 R N 3.470 123.988 120.500 0.031 0.000 2.905 150 R HA 1.005 5.345 4.340 0.001 0.000 0.260 150 R C -0.021 176.297 176.300 0.030 0.000 1.086 150 R CA -0.495 55.626 56.100 0.035 0.000 0.978 150 R CB 2.430 32.734 30.300 0.007 0.000 1.215 150 R HN 0.806 nan 8.270 nan 0.000 0.480 151 G N -0.237 108.570 108.800 0.011 0.000 2.360 151 G HA2 -0.009 3.952 3.960 0.001 0.000 0.276 151 G HA3 -0.009 3.952 3.960 0.001 0.000 0.276 151 G C -0.443 174.450 174.900 -0.013 0.000 1.256 151 G CA -0.605 44.499 45.100 0.007 0.000 0.890 151 G HN 0.501 nan 8.290 nan 0.000 0.486 152 Q N -0.215 119.576 119.800 -0.015 0.000 2.167 152 Q HA 0.031 4.371 4.340 0.001 0.000 0.202 152 Q C 0.179 176.153 176.000 -0.043 0.000 0.970 152 Q CA 0.811 56.599 55.803 -0.025 0.000 0.855 152 Q CB 0.095 28.821 28.738 -0.020 0.000 0.911 152 Q HN 0.365 nan 8.270 nan 0.000 0.438 153 E N 1.287 121.449 120.200 -0.063 0.000 2.129 153 E HA -0.038 4.312 4.350 0.001 0.000 0.283 153 E C 0.190 176.722 176.600 -0.113 0.000 1.080 153 E CA 0.112 56.454 56.400 -0.098 0.000 0.867 153 E CB 1.034 30.649 29.700 -0.143 0.000 1.056 153 E HN 0.275 nan 8.360 nan 0.000 0.404 154 E N 2.166 122.312 120.200 -0.090 0.000 2.110 154 E HA -0.102 4.249 4.350 0.001 0.000 0.193 154 E C -0.305 176.228 176.600 -0.112 0.000 0.988 154 E CA 0.938 57.289 56.400 -0.082 0.000 0.804 154 E CB 0.427 30.092 29.700 -0.058 0.000 0.745 154 E HN 0.221 nan 8.360 nan 0.000 0.458 155 T N 3.194 117.664 114.554 -0.139 0.000 3.060 155 T HA 0.343 4.693 4.350 0.001 0.000 0.367 155 T C -2.458 172.077 174.700 -0.275 0.000 1.229 155 T CA -1.280 60.715 62.100 -0.175 0.000 1.104 155 T CB 1.516 70.312 68.868 -0.120 0.000 1.083 155 T HN 0.027 nan 8.240 nan 0.000 0.524 156 P HA 0.082 nan 4.420 nan 0.000 0.268 156 P C 1.116 178.050 177.300 -0.610 0.000 1.208 156 P CA -0.213 62.419 63.100 -0.780 0.000 0.777 156 P CB 0.608 31.300 31.700 -1.680 0.000 0.875 157 S N 0.825 116.201 115.700 -0.540 0.000 2.402 157 S HA -0.061 4.410 4.470 0.001 0.000 0.229 157 S C 0.652 175.174 174.600 -0.129 0.000 1.021 157 S CA 0.215 58.265 58.200 -0.249 0.000 0.974 157 S CB -0.730 62.401 63.200 -0.116 0.000 0.800 157 S HN 0.604 nan 8.310 nan 0.000 0.484 158 W N 1.586 122.897 121.300 0.018 0.000 2.303 158 W HA 0.609 5.269 4.660 0.000 0.000 0.334 158 W C 0.063 176.611 176.519 0.048 0.000 1.197 158 W CA -1.058 56.308 57.345 0.035 0.000 1.262 158 W CB 0.299 29.781 29.460 0.037 0.000 1.153 158 W HN 0.139 nan 8.180 nan 0.000 0.596 159 E N 1.729 122.173 120.200 0.407 0.000 2.229 159 E HA 0.000 4.351 4.350 0.001 0.000 0.283 159 E C -0.694 176.168 176.600 0.436 0.000 1.030 159 E CA -0.453 56.154 56.400 0.346 0.000 0.836 159 E CB 0.621 30.439 29.700 0.195 0.000 1.068 159 E HN 0.520 nan 8.360 nan 0.000 0.401 160 H N 6.458 125.728 119.070 0.334 0.000 2.800 160 H HA 0.146 4.702 4.556 0.000 0.000 0.291 160 H C -0.495 174.883 175.328 0.083 0.000 1.076 160 H CA -0.910 55.240 56.048 0.171 0.000 1.452 160 H CB 0.484 30.371 29.762 0.207 0.000 1.461 160 H HN 0.384 nan 8.280 nan 0.000 0.488 161 I N 7.135 127.744 120.570 0.066 0.000 2.304 161 I HA 0.008 4.178 4.170 0.001 0.000 0.291 161 I C 0.012 176.025 176.117 -0.173 0.000 1.018 161 I CA -0.744 60.509 61.300 -0.078 0.000 1.260 161 I CB 0.784 38.798 38.000 0.022 0.000 1.390 161 I HN 0.521 nan 8.210 nan 0.000 0.475 162 L N 7.843 128.866 121.223 -0.333 0.000 2.385 162 L HA 0.236 4.577 4.340 0.001 0.000 0.281 162 L C -0.568 176.254 176.870 -0.080 0.000 1.106 162 L CA 0.221 54.927 54.840 -0.223 0.000 0.856 162 L CB -0.038 41.875 42.059 -0.242 0.000 1.186 162 L HN 0.345 nan 8.230 nan 0.000 0.453 163 F N 4.389 124.268 119.950 -0.117 0.000 2.438 163 F HA 0.300 4.828 4.527 0.001 0.000 0.356 163 F C 0.748 176.462 175.800 -0.143 0.000 1.099 163 F CA -0.176 57.721 58.000 -0.173 0.000 1.185 163 F CB 0.588 39.472 39.000 -0.194 0.000 1.115 163 F HN 0.534 nan 8.300 nan 0.000 0.526 164 T N 5.985 120.166 114.554 -0.622 0.000 2.916 164 T HA 0.239 4.589 4.350 0.001 0.000 0.303 164 T C -0.426 174.126 174.700 -0.246 0.000 1.025 164 T CA 0.014 61.879 62.100 -0.391 0.000 1.142 164 T CB 0.377 69.002 68.868 -0.405 0.000 0.947 164 T HN 0.733 nan 8.240 nan 0.000 0.544 165 C N 2.756 121.938 119.300 -0.198 0.000 3.241 165 C HA 0.429 4.890 4.460 0.001 0.000 0.312 165 C C 2.306 177.169 174.990 -0.213 0.000 1.350 165 C CA -0.653 58.266 59.018 -0.164 0.000 1.415 165 C CB 0.303 27.914 27.740 -0.214 0.000 1.770 165 C HN 1.156 nan 8.230 nan 0.000 0.466 166 C N 1.395 120.651 119.300 -0.074 0.000 2.391 166 C HA -0.169 4.291 4.460 0.001 0.000 0.276 166 C C 2.261 177.268 174.990 0.027 0.000 1.217 166 C CA 2.244 61.268 59.018 0.010 0.000 1.766 166 C CB -2.343 25.450 27.740 0.088 0.000 2.046 166 C HN 1.073 nan 8.230 nan 0.000 0.475 167 H N 2.486 121.621 119.070 0.109 0.000 2.524 167 H HA 0.070 4.627 4.556 0.000 0.000 0.282 167 H C 1.430 176.833 175.328 0.125 0.000 1.016 167 H CA 1.527 57.642 56.048 0.112 0.000 1.270 167 H CB -0.757 29.064 29.762 0.100 0.000 1.394 167 H HN 0.733 nan 8.280 nan 0.000 0.568 168 N N 0.090 118.700 118.700 -0.151 0.000 2.171 168 N HA 0.043 4.783 4.740 0.001 0.000 0.212 168 N C 1.176 176.667 175.510 -0.032 0.000 1.184 168 N CA -0.232 52.815 53.050 -0.004 0.000 0.888 168 N CB -0.020 38.460 38.487 -0.012 0.000 1.038 168 N HN 0.183 nan 8.380 nan 0.000 0.517 169 R N -0.118 120.346 120.500 -0.059 0.000 2.105 169 R HA -0.009 4.331 4.340 0.001 0.000 0.239 169 R C 0.881 177.055 176.300 -0.210 0.000 1.135 169 R CA 1.389 57.395 56.100 -0.158 0.000 0.967 169 R CB -0.315 29.861 30.300 -0.207 0.000 0.861 169 R HN 0.501 nan 8.270 nan 0.000 0.442 170 H N -0.617 118.441 119.070 -0.020 0.000 2.539 170 H HA 0.092 4.648 4.556 0.001 0.000 0.269 170 H C 0.385 175.711 175.328 -0.003 0.000 0.980 170 H CA -0.173 55.869 56.048 -0.010 0.000 1.152 170 H CB 0.305 30.067 29.762 -0.000 0.000 1.407 170 H HN 0.029 nan 8.280 nan 0.000 0.564 171 L N 3.340 124.612 121.223 0.081 0.000 2.455 171 L HA 0.035 4.375 4.340 0.001 0.000 0.272 171 L C 0.379 177.263 176.870 0.023 0.000 1.174 171 L CA 0.197 55.072 54.840 0.058 0.000 0.869 171 L CB 0.724 42.818 42.059 0.057 0.000 1.130 171 L HN -0.088 nan 8.230 nan 0.000 0.474 172 V N 4.762 124.691 119.914 0.026 0.000 2.461 172 V HA 0.465 4.585 4.120 0.001 0.000 0.275 172 V C 0.015 176.111 176.094 0.003 0.000 1.047 172 V CA -0.728 61.578 62.300 0.011 0.000 0.955 172 V CB 1.073 32.905 31.823 0.016 0.000 0.988 172 V HN 0.598 nan 8.190 nan 0.000 0.471 173 L N 5.940 127.157 121.223 -0.009 0.000 2.381 173 L HA 0.659 4.999 4.340 0.001 0.000 0.268 173 L C -2.007 174.855 176.870 -0.014 0.000 0.997 173 L CA -1.689 53.142 54.840 -0.014 0.000 0.818 173 L CB 2.447 44.487 42.059 -0.031 0.000 1.310 173 L HN 0.548 nan 8.230 nan 0.000 0.416 174 P HA 0.255 nan 4.420 nan 0.000 0.274 174 P C -2.283 175.009 177.300 -0.013 0.000 1.237 174 P CA -1.380 61.715 63.100 -0.008 0.000 0.793 174 P CB 0.252 31.950 31.700 -0.002 0.000 0.977 175 P HA -0.137 nan 4.420 nan 0.000 0.223 175 P C 1.362 178.656 177.300 -0.010 0.000 1.144 175 P CA 1.205 64.297 63.100 -0.012 0.000 0.783 175 P CB -0.163 31.532 31.700 -0.009 0.000 0.771 176 T N -0.829 113.721 114.554 -0.006 0.000 2.995 176 T HA -0.012 4.338 4.350 0.001 0.000 0.269 176 T C 0.946 175.644 174.700 -0.003 0.000 1.091 176 T CA 0.353 62.453 62.100 -0.000 0.000 1.128 176 T CB -0.244 68.626 68.868 0.005 0.000 0.891 176 T HN -0.011 nan 8.240 nan 0.000 0.492 177 R N 2.647 123.138 120.500 -0.015 0.000 2.229 177 R HA 0.407 4.747 4.340 0.001 0.000 0.328 177 R C -0.246 176.022 176.300 -0.055 0.000 1.009 177 R CA -0.305 55.773 56.100 -0.036 0.000 0.864 177 R CB 0.956 31.228 30.300 -0.047 0.000 1.085 177 R HN 0.382 nan 8.270 nan 0.000 0.453 178 R N 1.871 122.335 120.500 -0.061 0.000 2.457 178 R HA 0.371 4.711 4.340 0.001 0.000 0.284 178 R C 0.234 176.471 176.300 -0.105 0.000 1.024 178 R CA -0.581 55.481 56.100 -0.063 0.000 1.025 178 R CB 1.632 31.913 30.300 -0.031 0.000 1.063 178 R HN 0.370 nan 8.270 nan 0.000 0.493 179 R N 2.254 122.692 120.500 -0.103 0.000 2.621 179 R HA 0.316 4.656 4.340 0.001 0.000 0.292 179 R C -1.461 174.751 176.300 -0.148 0.000 0.969 179 R CA -0.874 55.142 56.100 -0.140 0.000 0.887 179 R CB 1.173 31.388 30.300 -0.141 0.000 1.180 179 R HN 0.317 nan 8.270 nan 0.000 0.450 180 L N 5.575 126.674 121.223 -0.207 0.000 2.272 180 L HA 0.297 4.637 4.340 0.001 0.000 0.289 180 L C 0.312 176.898 176.870 -0.474 0.000 1.032 180 L CA -0.033 54.644 54.840 -0.272 0.000 0.810 180 L CB 1.566 43.478 42.059 -0.244 0.000 1.205 180 L HN 0.855 nan 8.230 nan 0.000 0.422 181 L N 2.887 123.893 121.223 -0.360 0.000 2.217 181 L HA 0.101 4.441 4.340 0.001 0.000 0.211 181 L C 0.603 177.168 176.870 -0.509 0.000 1.107 181 L CA 0.926 55.541 54.840 -0.374 0.000 0.783 181 L CB -0.286 41.647 42.059 -0.209 0.000 0.919 181 L HN 0.881 nan 8.230 nan 0.000 0.442 182 S N -4.344 111.043 115.700 -0.522 0.000 2.656 182 S HA 0.054 4.525 4.470 0.001 0.000 0.265 182 S C -0.781 173.759 174.600 -0.099 0.000 1.110 182 S CA -0.956 57.026 58.200 -0.364 0.000 0.821 182 S CB -0.413 62.739 63.200 -0.079 0.000 1.099 182 S HN 0.139 nan 8.310 nan 0.000 0.471 183 W N 1.088 122.561 121.300 0.288 0.000 2.699 183 W HA 0.166 4.827 4.660 0.001 0.000 0.249 183 W C 2.215 178.922 176.519 0.314 0.000 1.280 183 W CA 0.690 58.226 57.345 0.318 0.000 1.345 183 W CB 0.050 29.641 29.460 0.218 0.000 1.128 183 W HN 0.684 nan 8.180 nan 0.000 0.642 184 S N -0.763 115.158 115.700 0.368 0.000 2.562 184 S HA -0.062 4.408 4.470 0.001 0.000 0.221 184 S C 0.511 175.211 174.600 0.167 0.000 0.975 184 S CA 0.161 58.511 58.200 0.249 0.000 0.918 184 S CB -0.241 63.054 63.200 0.159 0.000 0.772 184 S HN 0.108 nan 8.310 nan 0.000 0.531 185 D N 2.140 122.626 120.400 0.144 0.000 2.384 185 D HA 0.048 4.689 4.640 0.001 0.000 0.244 185 D C 0.152 176.516 176.300 0.106 0.000 1.251 185 D CA -0.152 53.890 54.000 0.070 0.000 0.961 185 D CB 0.310 41.101 40.800 -0.014 0.000 1.116 185 D HN -0.094 nan 8.370 nan 0.000 0.484 186 N N 2.017 120.733 118.700 0.027 0.000 2.895 186 N HA 0.006 4.746 4.740 0.001 0.000 0.277 186 N C 1.006 176.530 175.510 0.024 0.000 1.185 186 N CA -0.383 52.641 53.050 -0.043 0.000 1.106 186 N CB -0.292 38.160 38.487 -0.059 0.000 1.422 186 N HN 0.471 nan 8.380 nan 0.000 0.521 187 W N 2.657 124.012 121.300 0.091 0.000 2.436 187 W HA -0.017 4.643 4.660 0.000 0.000 0.284 187 W C 0.976 177.562 176.519 0.112 0.000 1.225 187 W CA -0.118 57.298 57.345 0.119 0.000 1.271 187 W CB -0.463 29.143 29.460 0.243 0.000 1.114 187 W HN 0.290 nan 8.180 nan 0.000 0.559 188 R N 1.180 121.453 120.500 -0.379 0.000 2.091 188 R HA -0.193 4.147 4.340 0.001 0.000 0.238 188 R C 2.288 178.554 176.300 -0.058 0.000 1.136 188 R CA 2.195 58.115 56.100 -0.300 0.000 0.959 188 R CB -0.616 29.359 30.300 -0.542 0.000 0.856 188 R HN 0.285 nan 8.270 nan 0.000 0.437 189 E N 1.017 121.181 120.200 -0.061 0.000 2.110 189 E HA -0.193 4.158 4.350 0.001 0.000 0.193 189 E C 1.851 178.476 176.600 0.042 0.000 0.988 189 E CA 1.093 57.486 56.400 -0.011 0.000 0.804 189 E CB -0.013 29.673 29.700 -0.023 0.000 0.745 189 E HN 0.321 nan 8.360 nan 0.000 0.458 190 I N 0.349 120.969 120.570 0.083 0.000 2.179 190 I HA -0.273 3.897 4.170 0.001 0.000 0.242 190 I C 2.232 178.427 176.117 0.129 0.000 1.088 190 I CA 0.611 61.976 61.300 0.109 0.000 1.357 190 I CB -0.236 37.845 38.000 0.136 0.000 1.051 190 I HN 0.182 nan 8.210 nan 0.000 0.409 191 L N 0.558 121.887 121.223 0.178 0.000 2.042 191 L HA -0.257 4.084 4.340 0.001 0.000 0.210 191 L C 2.056 178.997 176.870 0.118 0.000 1.076 191 L CA 1.851 56.797 54.840 0.177 0.000 0.749 191 L CB -0.872 41.337 42.059 0.251 0.000 0.893 191 L HN 0.213 nan 8.230 nan 0.000 0.432 192 D N -1.117 119.335 120.400 0.087 0.000 2.182 192 D HA -0.157 4.483 4.640 0.001 0.000 0.201 192 D C 2.337 178.668 176.300 0.052 0.000 0.986 192 D CA 1.442 55.476 54.000 0.056 0.000 0.847 192 D CB -0.184 40.633 40.800 0.028 0.000 0.942 192 D HN 0.435 nan 8.370 nan 0.000 0.467 193 S N -0.259 115.474 115.700 0.056 0.000 2.507 193 S HA -0.072 4.398 4.470 0.001 0.000 0.235 193 S C 1.471 176.104 174.600 0.056 0.000 0.988 193 S CA 0.613 58.843 58.200 0.050 0.000 0.944 193 S CB 0.056 63.285 63.200 0.048 0.000 0.762 193 S HN 0.020 nan 8.310 nan 0.000 0.526 194 K N 0.679 121.121 120.400 0.069 0.000 2.358 194 K HA 0.310 4.631 4.320 0.001 0.000 0.197 194 K C 0.648 177.287 176.600 0.064 0.000 1.025 194 K CA -0.019 56.311 56.287 0.072 0.000 1.104 194 K CB 0.366 32.921 32.500 0.092 0.000 0.855 194 K HN 0.484 nan 8.250 nan 0.000 0.531 195 R N 0.000 120.535 120.500 0.058 0.000 2.786 195 R HA 0.000 4.340 4.340 0.001 0.000 0.208 195 R CA 0.000 56.131 56.100 0.051 0.000 0.921 195 R CB 0.000 30.330 30.300 0.050 0.000 0.687 195 R HN 0.000 nan 8.270 nan 0.000 0.535