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 2p23_1_A DATA FIRST_RESID 40 DATA SEQUENCE DPIRLRHLYT SGPHGLSSCF LRIRADGVVD CARGQSAHSL LEIKAVALRT DATA SEQUENCE VAIKGVHSVR YLcMGADGKM QGLLQYSEED cAFEEEIRPD GYNVYRSEKH DATA SEQUENCE RLPVSLSSAK QRQLYKNRGF LPLSHFLPML PMVPEE 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 40 D HA 0.000 nan 4.640 nan 0.000 0.175 40 D C 0.000 176.306 176.300 0.010 0.000 2.045 40 D CA 0.000 54.007 54.000 0.011 0.000 0.868 40 D CB 0.000 40.810 40.800 0.017 0.000 0.688 41 P HA 0.201 nan 4.420 nan 0.000 0.267 41 P C -0.153 177.154 177.300 0.011 0.000 1.201 41 P CA -0.339 62.766 63.100 0.008 0.000 0.775 41 P CB 0.568 32.273 31.700 0.009 0.000 0.854 42 I N 1.369 121.942 120.570 0.005 0.000 2.581 42 I HA 0.268 4.445 4.170 0.012 0.000 0.288 42 I C -0.232 175.889 176.117 0.006 0.000 1.047 42 I CA -0.673 60.629 61.300 0.004 0.000 1.374 42 I CB 0.602 38.599 38.000 -0.005 0.000 1.423 42 I HN 0.302 nan 8.210 nan 0.000 0.549 43 R N 7.117 127.621 120.500 0.008 0.000 2.534 43 R HA 0.544 4.891 4.340 0.012 0.000 0.301 43 R C -1.452 174.842 176.300 -0.010 0.000 0.961 43 R CA -0.799 55.306 56.100 0.009 0.000 0.871 43 R CB 2.013 32.330 30.300 0.028 0.000 1.170 43 R HN 0.612 nan 8.270 nan 0.000 0.446 44 L N 4.564 125.775 121.223 -0.020 0.000 2.265 44 L HA 0.554 4.901 4.340 0.012 0.000 0.289 44 L C 0.062 176.897 176.870 -0.057 0.000 1.033 44 L CA -0.537 54.270 54.840 -0.054 0.000 0.814 44 L CB 0.589 42.618 42.059 -0.050 0.000 1.203 44 L HN 0.439 nan 8.230 nan 0.000 0.423 45 R N 1.640 122.078 120.500 -0.104 0.000 2.795 45 R HA 0.532 4.879 4.340 0.012 0.000 0.268 45 R C -1.154 175.026 176.300 -0.201 0.000 1.041 45 R CA -0.986 55.076 56.100 -0.064 0.000 0.927 45 R CB 1.931 32.254 30.300 0.037 0.000 1.235 45 R HN 0.474 nan 8.270 nan 0.000 0.463 46 H N 1.260 120.395 119.070 0.108 0.000 2.646 46 H HA 0.356 4.919 4.556 0.012 0.000 0.328 46 H C -0.340 175.188 175.328 0.333 0.000 0.998 46 H CA -0.569 55.595 56.048 0.194 0.000 1.225 46 H CB 1.772 31.617 29.762 0.140 0.000 1.457 46 H HN 0.160 nan 8.280 nan 0.000 0.505 47 L N 4.799 126.238 121.223 0.361 0.000 2.283 47 L HA 0.119 4.466 4.340 0.012 0.000 0.287 47 L C -0.241 176.896 176.870 0.445 0.000 1.073 47 L CA -0.411 54.627 54.840 0.330 0.000 0.822 47 L CB -0.008 42.066 42.059 0.023 0.000 1.186 47 L HN 0.501 nan 8.230 nan 0.000 0.436 48 Y N 4.124 124.551 120.300 0.212 0.000 2.342 48 Y HA 0.567 5.125 4.550 0.013 0.000 0.334 48 Y C 0.033 175.952 175.900 0.032 0.000 1.067 48 Y CA -0.140 57.845 58.100 -0.191 0.000 1.128 48 Y CB 1.825 40.015 38.460 -0.450 0.000 1.200 48 Y HN 0.530 nan 8.280 nan 0.000 0.464 49 T N 3.184 117.145 114.554 -0.988 0.000 2.754 49 T HA 0.687 5.044 4.350 0.012 0.000 0.296 49 T C -1.634 172.493 174.700 -0.956 0.000 1.205 49 T CA -0.277 61.321 62.100 -0.836 0.000 1.009 49 T CB 1.393 69.865 68.868 -0.660 0.000 1.368 49 T HN 0.809 nan 8.240 nan 0.000 0.509 50 S N -0.946 114.421 115.700 -0.555 0.000 2.615 50 S HA 0.698 5.175 4.470 0.012 0.000 0.268 50 S C -0.338 174.127 174.600 -0.225 0.000 1.146 50 S CA -0.041 57.953 58.200 -0.342 0.000 0.818 50 S CB 0.842 63.896 63.200 -0.243 0.000 1.111 50 S HN 1.227 nan 8.310 nan 0.000 0.465 51 G N 1.162 109.878 108.800 -0.139 0.000 2.522 51 G HA2 0.560 4.527 3.960 0.012 0.000 0.304 51 G HA3 0.560 4.527 3.960 0.012 0.000 0.304 51 G C -1.474 173.365 174.900 -0.101 0.000 1.210 51 G CA -1.258 43.777 45.100 -0.108 0.000 0.960 51 G HN 0.551 nan 8.290 nan 0.000 0.497 52 P HA -0.178 nan 4.420 nan 0.000 0.218 52 P C 1.554 178.820 177.300 -0.057 0.000 1.148 52 P CA 2.352 65.397 63.100 -0.093 0.000 0.822 52 P CB -0.183 31.461 31.700 -0.094 0.000 0.784 53 H N -0.781 118.265 119.070 -0.040 0.000 2.457 53 H HA 0.189 4.752 4.556 0.012 0.000 0.294 53 H C 2.095 177.417 175.328 -0.010 0.000 1.064 53 H CA 2.209 58.244 56.048 -0.021 0.000 1.330 53 H CB -1.130 28.624 29.762 -0.014 0.000 1.395 53 H HN 0.315 nan 8.280 nan 0.000 0.541 54 G N -1.675 107.119 108.800 -0.011 0.000 2.304 54 G HA2 -0.161 3.806 3.960 0.012 0.000 0.252 54 G HA3 -0.161 3.806 3.960 0.012 0.000 0.252 54 G C 1.939 176.860 174.900 0.034 0.000 1.014 54 G CA 1.833 46.944 45.100 0.019 0.000 0.619 54 G HN 1.643 nan 8.290 nan 0.000 0.525 55 L N -0.382 120.854 121.223 0.021 0.000 2.450 55 L HA 0.710 5.057 4.340 0.012 0.000 0.224 55 L C 2.129 179.018 176.870 0.031 0.000 1.149 55 L CA 2.604 57.461 54.840 0.028 0.000 0.816 55 L CB -1.294 40.776 42.059 0.018 0.000 0.932 55 L HN 1.882 nan 8.230 nan 0.000 0.449 56 S N -0.204 115.505 115.700 0.014 0.000 2.921 56 S HA 0.524 5.001 4.470 0.012 0.000 0.244 56 S C 0.548 175.142 174.600 -0.010 0.000 1.291 56 S CA 0.224 58.426 58.200 0.003 0.000 1.010 56 S CB -0.037 63.150 63.200 -0.023 0.000 1.255 56 S HN 0.579 nan 8.310 nan 0.000 0.492 57 S N 1.616 117.347 115.700 0.052 0.000 2.474 57 S HA 0.452 4.929 4.470 0.012 0.000 0.276 57 S C -0.278 174.331 174.600 0.015 0.000 1.227 57 S CA -0.468 57.785 58.200 0.088 0.000 1.050 57 S CB -0.188 63.154 63.200 0.238 0.000 0.939 57 S HN 0.941 nan 8.310 nan 0.000 0.490 58 C N 7.348 126.529 119.300 -0.198 0.000 2.397 58 C HA 0.734 5.201 4.460 0.012 0.000 0.325 58 C C -1.254 173.622 174.990 -0.189 0.000 1.201 58 C CA -0.942 58.013 59.018 -0.105 0.000 1.377 58 C CB -0.777 26.910 27.740 -0.087 0.000 2.038 58 C HN 0.834 nan 8.230 nan 0.000 0.457 59 F N 5.350 125.392 119.950 0.154 0.000 2.444 59 F HA 0.457 4.990 4.527 0.010 0.000 0.342 59 F C 0.369 176.263 175.800 0.157 0.000 1.121 59 F CA -0.576 57.544 58.000 0.200 0.000 0.997 59 F CB 1.460 40.579 39.000 0.198 0.000 1.130 59 F HN 0.582 nan 8.300 nan 0.000 0.454 60 L N 5.593 126.989 121.223 0.287 0.000 2.562 60 L HA 0.174 4.522 4.340 0.012 0.000 0.271 60 L C 0.101 177.048 176.870 0.129 0.000 1.167 60 L CA 0.196 55.119 54.840 0.138 0.000 0.917 60 L CB 0.043 42.057 42.059 -0.075 0.000 1.187 60 L HN 0.673 nan 8.230 nan 0.000 0.482 61 R N 6.051 126.620 120.500 0.115 0.000 2.494 61 R HA 0.557 4.904 4.340 0.012 0.000 0.305 61 R C -1.212 175.127 176.300 0.065 0.000 0.959 61 R CA -0.669 55.497 56.100 0.111 0.000 0.864 61 R CB 1.118 31.505 30.300 0.144 0.000 1.159 61 R HN 0.689 nan 8.270 nan 0.000 0.446 62 I N 5.190 125.797 120.570 0.062 0.000 2.330 62 I HA 0.346 4.523 4.170 0.012 0.000 0.286 62 I C 0.255 176.412 176.117 0.067 0.000 1.025 62 I CA -0.718 60.610 61.300 0.046 0.000 1.197 62 I CB 1.414 39.430 38.000 0.027 0.000 1.358 62 I HN 0.535 nan 8.210 nan 0.000 0.467 63 R N 3.197 123.723 120.500 0.043 0.000 2.637 63 R HA 0.384 4.731 4.340 0.012 0.000 0.269 63 R C 1.306 177.639 176.300 0.054 0.000 1.089 63 R CA -0.082 56.036 56.100 0.030 0.000 1.177 63 R CB 0.792 31.087 30.300 -0.008 0.000 1.091 63 R HN 0.755 nan 8.270 nan 0.000 0.540 64 A N 1.322 124.183 122.820 0.068 0.000 2.067 64 A HA -0.152 4.175 4.320 0.012 0.000 0.219 64 A C 1.016 178.616 177.584 0.026 0.000 1.158 64 A CA 1.670 53.741 52.037 0.058 0.000 0.661 64 A CB -0.367 18.674 19.000 0.068 0.000 0.801 64 A HN 0.840 nan 8.150 nan 0.000 0.452 65 D N -2.185 118.225 120.400 0.018 0.000 2.325 65 D HA 0.294 4.941 4.640 0.012 0.000 0.225 65 D C 1.126 177.435 176.300 0.014 0.000 1.096 65 D CA 0.711 54.718 54.000 0.011 0.000 0.844 65 D CB -0.597 40.206 40.800 0.005 0.000 0.925 65 D HN 0.649 nan 8.370 nan 0.000 0.513 66 G N -0.576 108.237 108.800 0.020 0.000 2.205 66 G HA2 -0.284 3.683 3.960 0.012 0.000 0.261 66 G HA3 -0.284 3.683 3.960 0.012 0.000 0.261 66 G C 0.253 175.165 174.900 0.020 0.000 0.980 66 G CA 0.264 45.379 45.100 0.024 0.000 0.632 66 G HN 0.404 nan 8.290 nan 0.000 0.533 67 V N 0.879 120.802 119.914 0.015 0.000 2.686 67 V HA 0.482 4.609 4.120 0.012 0.000 0.295 67 V C 0.764 176.867 176.094 0.015 0.000 1.055 67 V CA -0.270 62.037 62.300 0.012 0.000 1.050 67 V CB 1.798 33.625 31.823 0.007 0.000 0.984 67 V HN 0.265 nan 8.190 nan 0.000 0.482 68 V N 5.317 125.239 119.914 0.013 0.000 2.357 68 V HA 0.522 4.649 4.120 0.012 0.000 0.284 68 V C -0.354 175.754 176.094 0.024 0.000 1.018 68 V CA -0.460 61.850 62.300 0.016 0.000 0.841 68 V CB 1.420 33.244 31.823 0.001 0.000 0.991 68 V HN 1.137 nan 8.190 nan 0.000 0.437 69 D N 3.175 123.598 120.400 0.038 0.000 2.867 69 D HA 0.406 5.053 4.640 0.012 0.000 0.308 69 D C -0.795 175.552 176.300 0.078 0.000 1.202 69 D CA -0.635 53.394 54.000 0.049 0.000 1.035 69 D CB 1.470 42.292 40.800 0.037 0.000 1.427 69 D HN 0.389 nan 8.370 nan 0.000 0.570 70 C N 0.555 119.904 119.300 0.082 0.000 2.330 70 C HA 0.892 5.359 4.460 0.012 0.000 0.344 70 C C 0.507 175.579 174.990 0.136 0.000 1.273 70 C CA -0.451 58.634 59.018 0.112 0.000 1.879 70 C CB -0.161 27.628 27.740 0.082 0.000 2.376 70 C HN 0.639 nan 8.230 nan 0.000 0.534 71 A N 2.482 125.424 122.820 0.203 0.000 2.312 71 A HA 0.709 5.036 4.320 0.012 0.000 0.326 71 A C 1.191 178.939 177.584 0.273 0.000 1.172 71 A CA -0.134 52.033 52.037 0.217 0.000 0.821 71 A CB 0.467 19.608 19.000 0.234 0.000 1.166 71 A HN 1.085 nan 8.150 nan 0.000 0.493 72 R N 1.586 122.208 120.500 0.202 0.000 2.115 72 R HA 0.313 4.660 4.340 0.012 0.000 0.230 72 R C 1.079 177.564 176.300 0.309 0.000 1.111 72 R CA 1.918 58.146 56.100 0.214 0.000 0.976 72 R CB -0.848 29.528 30.300 0.128 0.000 0.870 72 R HN 2.032 nan 8.270 nan 0.000 0.445 73 G N -2.150 106.766 108.800 0.192 0.000 2.687 73 G HA2 0.444 4.411 3.960 0.012 0.000 0.291 73 G HA3 0.444 4.411 3.960 0.012 0.000 0.291 73 G C -1.335 173.263 174.900 -0.504 0.000 1.420 73 G CA -0.697 44.375 45.100 -0.047 0.000 0.796 73 G HN 0.355 nan 8.290 nan 0.000 0.485 74 Q N -0.065 119.154 119.800 -0.969 0.000 2.286 74 Q HA 0.407 4.754 4.340 0.012 0.000 0.290 74 Q C 0.277 175.962 176.000 -0.525 0.000 1.049 74 Q CA 0.598 55.791 55.803 -1.017 0.000 0.923 74 Q CB 0.752 28.764 28.738 -1.211 0.000 1.183 74 Q HN 0.686 nan 8.270 nan 0.000 0.383 75 S N 0.118 115.604 115.700 -0.357 0.000 2.688 75 S HA 0.596 5.074 4.470 0.012 0.000 0.275 75 S C 0.231 174.646 174.600 -0.307 0.000 1.175 75 S CA -0.406 57.584 58.200 -0.351 0.000 0.818 75 S CB 0.971 63.885 63.200 -0.477 0.000 1.157 75 S HN 0.563 nan 8.310 nan 0.000 0.482 76 A N 0.395 122.900 122.820 -0.526 0.000 2.015 76 A HA -0.035 4.292 4.320 0.012 0.000 0.219 76 A C 1.753 179.149 177.584 -0.313 0.000 1.163 76 A CA 1.440 53.277 52.037 -0.333 0.000 0.646 76 A CB -1.242 17.612 19.000 -0.243 0.000 0.806 76 A HN 0.874 nan 8.150 nan 0.000 0.448 77 H N 0.056 119.008 119.070 -0.196 0.000 2.529 77 H HA 0.024 4.587 4.556 0.012 0.000 0.277 77 H C 2.020 177.329 175.328 -0.031 0.000 0.999 77 H CA 1.293 57.236 56.048 -0.176 0.000 1.256 77 H CB -0.564 29.079 29.762 -0.198 0.000 1.402 77 H HN 0.631 nan 8.280 nan 0.000 0.566 78 S N 0.618 116.336 115.700 0.030 0.000 2.556 78 S HA 0.075 4.552 4.470 0.012 0.000 0.216 78 S C 0.804 175.385 174.600 -0.031 0.000 0.970 78 S CA -0.518 57.753 58.200 0.118 0.000 0.912 78 S CB -0.350 63.000 63.200 0.250 0.000 0.790 78 S HN 0.078 nan 8.310 nan 0.000 0.504 79 L N 3.209 124.332 121.223 -0.166 0.000 2.385 79 L HA 0.476 4.823 4.340 0.012 0.000 0.281 79 L C -0.778 175.947 176.870 -0.241 0.000 1.106 79 L CA -0.163 54.407 54.840 -0.449 0.000 0.856 79 L CB -0.009 41.903 42.059 -0.245 0.000 1.186 79 L HN 0.284 nan 8.230 nan 0.000 0.453 80 L N 4.376 125.444 121.223 -0.258 0.000 2.334 80 L HA 0.561 4.908 4.340 0.012 0.000 0.273 80 L C -0.078 176.718 176.870 -0.122 0.000 1.013 80 L CA -0.695 54.056 54.840 -0.148 0.000 0.816 80 L CB 1.777 43.760 42.059 -0.128 0.000 1.278 80 L HN 0.540 nan 8.230 nan 0.000 0.431 81 E N 2.897 123.043 120.200 -0.089 0.000 2.109 81 E HA 0.430 4.787 4.350 0.012 0.000 0.278 81 E C -1.224 175.354 176.600 -0.036 0.000 0.954 81 E CA -0.525 55.838 56.400 -0.062 0.000 0.779 81 E CB 1.092 30.754 29.700 -0.063 0.000 1.093 81 E HN 0.462 nan 8.360 nan 0.000 0.401 82 I N 4.985 125.545 120.570 -0.018 0.000 2.312 82 I HA 0.290 4.467 4.170 0.012 0.000 0.290 82 I C -0.015 176.118 176.117 0.028 0.000 1.008 82 I CA -0.557 60.750 61.300 0.012 0.000 1.226 82 I CB 1.197 39.215 38.000 0.029 0.000 1.371 82 I HN 0.323 nan 8.210 nan 0.000 0.468 83 K N 5.463 125.884 120.400 0.035 0.000 2.292 83 K HA 0.727 5.054 4.320 0.012 0.000 0.257 83 K C -0.596 176.024 176.600 0.032 0.000 0.940 83 K CA -0.571 55.729 56.287 0.021 0.000 0.811 83 K CB 1.861 34.358 32.500 -0.006 0.000 1.120 83 K HN 0.689 nan 8.250 nan 0.000 0.428 84 A N 3.027 125.865 122.820 0.030 0.000 2.440 84 A HA 0.249 4.577 4.320 0.012 0.000 0.251 84 A C 0.774 178.367 177.584 0.015 0.000 1.089 84 A CA -0.199 51.860 52.037 0.037 0.000 0.779 84 A CB 0.329 19.349 19.000 0.034 0.000 1.022 84 A HN 0.730 nan 8.150 nan 0.000 0.492 85 V N -0.922 119.005 119.914 0.022 0.000 3.359 85 V HA 0.661 4.788 4.120 0.012 0.000 0.245 85 V C 0.675 176.778 176.094 0.015 0.000 1.247 85 V CA 0.974 63.278 62.300 0.007 0.000 1.145 85 V CB -0.935 30.899 31.823 0.018 0.000 0.906 85 V HN 1.644 nan 8.190 nan 0.000 0.464 86 A N -0.649 122.187 122.820 0.027 0.000 2.529 86 A HA 0.714 5.041 4.320 0.012 0.000 0.296 86 A C 0.346 177.948 177.584 0.031 0.000 1.205 86 A CA -0.209 51.842 52.037 0.025 0.000 0.671 86 A CB 0.580 19.594 19.000 0.024 0.000 1.301 86 A HN 0.178 nan 8.150 nan 0.000 0.450 87 L N -0.578 120.661 121.223 0.027 0.000 2.192 87 L HA -0.340 4.007 4.340 0.012 0.000 0.250 87 L C 2.756 179.649 176.870 0.038 0.000 1.103 87 L CA 2.819 57.676 54.840 0.029 0.000 0.840 87 L CB -0.754 41.320 42.059 0.025 0.000 0.951 87 L HN 0.992 nan 8.230 nan 0.000 0.437 88 R N -0.251 120.275 120.500 0.043 0.000 2.426 88 R HA 0.242 4.589 4.340 0.012 0.000 0.263 88 R C 0.465 176.813 176.300 0.081 0.000 0.961 88 R CA 0.460 56.592 56.100 0.053 0.000 1.086 88 R CB -1.144 29.180 30.300 0.041 0.000 1.186 88 R HN 0.446 nan 8.270 nan 0.000 0.537 89 T N 0.887 115.488 114.554 0.079 0.000 2.837 89 T HA 0.553 4.911 4.350 0.012 0.000 0.285 89 T C 0.116 174.882 174.700 0.110 0.000 0.984 89 T CA -0.012 62.147 62.100 0.098 0.000 1.049 89 T CB 1.279 70.184 68.868 0.062 0.000 0.947 89 T HN 0.529 nan 8.240 nan 0.000 0.472 90 V N -0.365 119.646 119.914 0.162 0.000 3.102 90 V HA 1.033 5.160 4.120 0.012 0.000 0.312 90 V C -0.720 175.459 176.094 0.142 0.000 1.135 90 V CA -1.529 60.865 62.300 0.157 0.000 1.022 90 V CB 1.648 33.603 31.823 0.221 0.000 1.056 90 V HN 1.046 nan 8.190 nan 0.000 0.436 91 A N 2.874 125.764 122.820 0.116 0.000 2.342 91 A HA 0.927 5.254 4.320 0.012 0.000 0.323 91 A C -0.764 176.913 177.584 0.155 0.000 1.125 91 A CA -0.730 51.400 52.037 0.155 0.000 0.785 91 A CB 1.042 20.079 19.000 0.061 0.000 1.221 91 A HN 0.932 nan 8.150 nan 0.000 0.463 92 I N 1.798 122.493 120.570 0.207 0.000 2.418 92 I HA 0.413 4.590 4.170 0.012 0.000 0.287 92 I C -0.099 176.086 176.117 0.114 0.000 1.008 92 I CA -0.361 60.997 61.300 0.097 0.000 1.104 92 I CB 1.911 39.907 38.000 -0.006 0.000 1.264 92 I HN 0.678 nan 8.210 nan 0.000 0.438 93 K N 4.571 124.970 120.400 -0.001 0.000 2.397 93 K HA 0.591 4.918 4.320 0.012 0.000 0.253 93 K C -0.170 176.350 176.600 -0.132 0.000 0.932 93 K CA -0.598 55.602 56.287 -0.144 0.000 0.795 93 K CB 1.978 34.279 32.500 -0.332 0.000 1.159 93 K HN 0.758 nan 8.250 nan 0.000 0.424 94 G N 2.535 111.262 108.800 -0.122 0.000 2.354 94 G HA2 0.136 4.103 3.960 0.012 0.000 0.266 94 G HA3 0.136 4.103 3.960 0.012 0.000 0.266 94 G C 0.948 175.808 174.900 -0.067 0.000 1.242 94 G CA -0.573 44.489 45.100 -0.063 0.000 0.923 94 G HN 0.471 nan 8.290 nan 0.000 0.476 95 V N 2.629 122.515 119.914 -0.048 0.000 2.287 95 V HA -0.252 3.875 4.120 0.012 0.000 0.248 95 V C 2.514 178.613 176.094 0.009 0.000 1.053 95 V CA 2.164 64.442 62.300 -0.038 0.000 1.027 95 V CB -0.714 31.088 31.823 -0.035 0.000 0.646 95 V HN 0.905 nan 8.190 nan 0.000 0.447 96 H N 1.050 120.097 119.070 -0.037 0.000 2.333 96 H HA -0.099 4.463 4.556 0.010 0.000 0.302 96 H C 2.412 177.736 175.328 -0.006 0.000 1.075 96 H CA 2.150 58.196 56.048 -0.003 0.000 1.348 96 H CB -0.000 29.791 29.762 0.048 0.000 1.393 96 H HN 0.564 nan 8.280 nan 0.000 0.509 97 S N -0.018 115.764 115.700 0.136 0.000 2.496 97 S HA 0.014 4.491 4.470 0.012 0.000 0.224 97 S C 1.163 175.728 174.600 -0.059 0.000 0.996 97 S CA 0.536 58.761 58.200 0.041 0.000 0.927 97 S CB -0.258 63.008 63.200 0.110 0.000 0.774 97 S HN 0.264 nan 8.310 nan 0.000 0.524 98 V N 0.695 120.555 119.914 -0.090 0.000 5.117 98 V HA -0.232 3.895 4.120 0.012 0.000 0.285 98 V C 0.254 176.227 176.094 -0.201 0.000 0.490 98 V CA 1.444 63.650 62.300 -0.156 0.000 0.728 98 V CB -2.446 29.303 31.823 -0.123 0.000 0.597 98 V HN 0.621 nan 8.190 nan 0.000 1.265 99 R N -1.083 119.313 120.500 -0.173 0.000 2.637 99 R HA 0.645 4.992 4.340 0.012 0.000 0.291 99 R C -0.608 175.584 176.300 -0.180 0.000 0.963 99 R CA -0.762 55.261 56.100 -0.128 0.000 0.901 99 R CB 1.495 31.788 30.300 -0.011 0.000 1.160 99 R HN 0.326 nan 8.270 nan 0.000 0.457 100 Y N 1.801 122.144 120.300 0.071 0.000 2.319 100 Y HA 0.134 4.689 4.550 0.008 0.000 0.328 100 Y C 0.368 176.325 175.900 0.094 0.000 1.133 100 Y CA -0.585 57.577 58.100 0.103 0.000 1.265 100 Y CB 0.673 39.245 38.460 0.188 0.000 1.218 100 Y HN 0.324 nan 8.280 nan 0.000 0.508 101 L N 4.408 125.781 121.223 0.250 0.000 2.433 101 L HA 0.286 4.633 4.340 0.012 0.000 0.275 101 L C -0.877 176.174 176.870 0.303 0.000 1.128 101 L CA -0.012 54.942 54.840 0.190 0.000 0.875 101 L CB -0.798 41.329 42.059 0.113 0.000 1.171 101 L HN 0.719 nan 8.230 nan 0.000 0.463 102 c N 5.141 123.868 118.600 0.211 0.000 2.707 102 c HA 0.592 5.169 4.570 0.012 0.000 0.313 102 c C 0.076 174.249 174.090 0.139 0.000 1.209 102 c CA -1.124 55.332 56.329 0.211 0.000 1.635 102 c CB 1.703 44.274 42.510 0.100 0.000 2.206 102 c HN 0.877 nan 8.230 nan 0.000 0.485 103 M N 2.027 121.704 119.600 0.129 0.000 2.268 103 M HA 0.586 5.073 4.480 0.012 0.000 0.344 103 M C 0.292 176.404 176.300 -0.313 0.000 1.106 103 M CA 0.238 55.467 55.300 -0.118 0.000 1.010 103 M CB 1.309 33.821 32.600 -0.147 0.000 1.649 103 M HN 0.996 nan 8.290 nan 0.000 0.443 104 G N 2.043 110.681 108.800 -0.271 0.000 3.135 104 G HA2 0.739 4.707 3.960 0.012 0.000 0.159 104 G HA3 0.739 4.707 3.960 0.012 0.000 0.159 104 G C -0.977 173.827 174.900 -0.160 0.000 1.244 104 G CA -0.549 44.454 45.100 -0.161 0.000 0.965 104 G HN 0.886 nan 8.290 nan 0.000 0.599 105 A N -0.662 122.141 122.820 -0.029 0.000 2.511 105 A HA 0.431 4.758 4.320 0.012 0.000 0.242 105 A C 0.667 178.236 177.584 -0.024 0.000 1.069 105 A CA 0.996 53.038 52.037 0.009 0.000 0.763 105 A CB -0.244 18.766 19.000 0.017 0.000 1.001 105 A HN 0.794 nan 8.150 nan 0.000 0.498 106 D N 0.362 120.762 120.400 -0.001 0.000 3.077 106 D HA -0.216 4.432 4.640 0.012 0.000 0.217 106 D C 1.023 177.284 176.300 -0.065 0.000 1.162 106 D CA 2.943 56.931 54.000 -0.021 0.000 0.943 106 D CB -1.395 39.393 40.800 -0.020 0.000 1.122 106 D HN 2.021 nan 8.370 nan 0.000 0.413 107 G N 0.175 108.908 108.800 -0.110 0.000 2.159 107 G HA2 -0.386 3.581 3.960 0.012 0.000 0.256 107 G HA3 -0.386 3.581 3.960 0.012 0.000 0.256 107 G C 0.273 175.090 174.900 -0.139 0.000 0.977 107 G CA 0.611 45.614 45.100 -0.162 0.000 0.652 107 G HN 0.579 nan 8.290 nan 0.000 0.531 108 K N 0.754 121.089 120.400 -0.109 0.000 2.447 108 K HA 0.343 4.670 4.320 0.012 0.000 0.281 108 K C 0.855 177.406 176.600 -0.082 0.000 1.031 108 K CA -0.217 56.025 56.287 -0.075 0.000 1.019 108 K CB 0.049 32.519 32.500 -0.049 0.000 0.918 108 K HN 0.110 nan 8.250 nan 0.000 0.476 109 M N 4.044 123.607 119.600 -0.061 0.000 2.249 109 M HA 0.178 4.665 4.480 0.012 0.000 0.351 109 M C -0.114 176.174 176.300 -0.021 0.000 1.180 109 M CA 0.047 55.316 55.300 -0.051 0.000 1.127 109 M CB 1.052 33.614 32.600 -0.064 0.000 1.546 109 M HN 0.665 nan 8.290 nan 0.000 0.461 110 Q N 0.449 120.248 119.800 -0.001 0.000 2.534 110 Q HA 0.794 5.141 4.340 0.012 0.000 0.290 110 Q C -0.737 175.287 176.000 0.040 0.000 0.991 110 Q CA -1.224 54.588 55.803 0.015 0.000 0.783 110 Q CB 1.605 30.351 28.738 0.013 0.000 1.470 110 Q HN 0.788 nan 8.270 nan 0.000 0.406 111 G N 1.651 110.477 108.800 0.042 0.000 2.384 111 G HA2 0.573 4.540 3.960 0.012 0.000 0.316 111 G HA3 0.573 4.540 3.960 0.012 0.000 0.316 111 G C -0.875 174.068 174.900 0.073 0.000 1.160 111 G CA -0.580 44.556 45.100 0.060 0.000 0.936 111 G HN 0.421 nan 8.290 nan 0.000 0.455 112 L N 2.440 123.734 121.223 0.119 0.000 2.334 112 L HA 0.366 4.713 4.340 0.012 0.000 0.276 112 L C 1.225 178.209 176.870 0.190 0.000 1.014 112 L CA -0.908 54.009 54.840 0.128 0.000 0.815 112 L CB 2.333 44.461 42.059 0.114 0.000 1.268 112 L HN 0.460 nan 8.230 nan 0.000 0.428 113 L N 0.996 122.304 121.223 0.142 0.000 2.217 113 L HA -0.035 4.312 4.340 0.012 0.000 0.211 113 L C 0.535 177.566 176.870 0.268 0.000 1.107 113 L CA 0.983 55.915 54.840 0.155 0.000 0.783 113 L CB -0.194 41.916 42.059 0.085 0.000 0.919 113 L HN 0.650 nan 8.230 nan 0.000 0.442 114 Q N -0.362 119.563 119.800 0.209 0.000 2.325 114 Q HA 0.235 4.582 4.340 0.012 0.000 0.262 114 Q C -1.210 174.834 176.000 0.073 0.000 0.968 114 Q CA -0.627 55.269 55.803 0.155 0.000 0.877 114 Q CB 1.631 30.410 28.738 0.069 0.000 1.253 114 Q HN 0.059 nan 8.270 nan 0.000 0.448 115 Y N 2.222 122.355 120.300 -0.278 0.000 2.359 115 Y HA 0.229 4.790 4.550 0.019 0.000 0.330 115 Y C -0.447 175.275 175.900 -0.297 0.000 1.143 115 Y CA -0.002 57.750 58.100 -0.581 0.000 1.318 115 Y CB 0.936 38.632 38.460 -1.273 0.000 1.234 115 Y HN 0.617 nan 8.280 nan 0.000 0.522 116 S N 4.117 119.239 115.700 -0.963 0.000 2.736 116 S HA 0.191 4.668 4.470 0.012 0.000 0.285 116 S C 0.367 174.370 174.600 -0.996 0.000 1.163 116 S CA -0.606 57.170 58.200 -0.707 0.000 1.025 116 S CB 1.486 64.485 63.200 -0.336 0.000 1.030 116 S HN 0.953 nan 8.310 nan 0.000 0.486 117 E N 2.757 122.478 120.200 -0.798 0.000 2.065 117 E HA -0.323 4.034 4.350 0.012 0.000 0.201 117 E C 1.683 178.063 176.600 -0.366 0.000 1.016 117 E CA 2.133 58.225 56.400 -0.513 0.000 0.818 117 E CB -0.263 29.344 29.700 -0.156 0.000 0.749 117 E HN 0.929 nan 8.360 nan 0.000 0.453 118 E N -0.396 119.650 120.200 -0.256 0.000 2.209 118 E HA -0.227 4.130 4.350 0.012 0.000 0.196 118 E C 1.039 177.562 176.600 -0.128 0.000 0.993 118 E CA 1.547 57.843 56.400 -0.173 0.000 0.819 118 E CB -0.039 29.578 29.700 -0.137 0.000 0.745 118 E HN 0.325 nan 8.360 nan 0.000 0.477 119 D N -0.577 119.729 120.400 -0.156 0.000 2.449 119 D HA 0.115 4.763 4.640 0.012 0.000 0.210 119 D C 0.659 176.879 176.300 -0.134 0.000 1.094 119 D CA 0.225 54.231 54.000 0.010 0.000 0.846 119 D CB 0.607 41.439 40.800 0.053 0.000 1.003 119 D HN 0.268 nan 8.370 nan 0.000 0.504 120 c N 0.817 119.157 118.600 -0.433 0.000 3.385 120 c HA 0.706 5.283 4.570 0.012 0.000 0.288 120 c C 0.839 174.465 174.090 -0.775 0.000 1.429 120 c CA -0.864 55.167 56.329 -0.496 0.000 1.778 120 c CB -0.408 41.883 42.510 -0.365 0.000 2.503 120 c HN 0.170 nan 8.230 nan 0.000 0.646 121 A N 0.888 123.156 122.820 -0.919 0.000 2.331 121 A HA 0.883 5.210 4.320 0.012 0.000 0.320 121 A C -1.094 175.970 177.584 -0.867 0.000 1.138 121 A CA -0.029 51.632 52.037 -0.626 0.000 0.790 121 A CB 0.621 19.495 19.000 -0.210 0.000 1.206 121 A HN 0.262 nan 8.150 nan 0.000 0.470 122 F N 0.684 120.719 119.950 0.141 0.000 2.565 122 F HA 0.437 4.966 4.527 0.004 0.000 0.313 122 F C 0.081 175.986 175.800 0.174 0.000 1.091 122 F CA -0.901 57.198 58.000 0.165 0.000 0.915 122 F CB 1.721 40.858 39.000 0.228 0.000 1.208 122 F HN 0.448 nan 8.300 nan 0.000 0.453 123 E N 1.553 121.935 120.200 0.303 0.000 2.217 123 E HA 0.059 4.416 4.350 0.012 0.000 0.279 123 E C -0.438 176.247 176.600 0.141 0.000 1.068 123 E CA -0.199 56.308 56.400 0.179 0.000 0.882 123 E CB 1.012 30.785 29.700 0.120 0.000 1.039 123 E HN 0.630 nan 8.360 nan 0.000 0.418 124 E N 3.293 123.547 120.200 0.090 0.000 2.152 124 E HA 0.095 4.452 4.350 0.012 0.000 0.285 124 E C -0.668 175.857 176.600 -0.125 0.000 1.043 124 E CA -0.298 56.033 56.400 -0.114 0.000 0.839 124 E CB 0.511 30.214 29.700 0.004 0.000 1.069 124 E HN 0.440 nan 8.360 nan 0.000 0.399 125 E N 4.096 124.175 120.200 -0.202 0.000 2.248 125 E HA 0.350 4.707 4.350 0.012 0.000 0.267 125 E C -0.871 175.644 176.600 -0.142 0.000 0.877 125 E CA -1.014 55.315 56.400 -0.118 0.000 0.759 125 E CB 1.553 31.214 29.700 -0.065 0.000 1.182 125 E HN 0.341 nan 8.360 nan 0.000 0.418 126 I N 2.560 123.079 120.570 -0.084 0.000 2.441 126 I HA 0.209 4.386 4.170 0.012 0.000 0.287 126 I C -0.403 175.680 176.117 -0.056 0.000 1.049 126 I CA -0.271 60.991 61.300 -0.063 0.000 1.381 126 I CB 0.304 38.290 38.000 -0.024 0.000 1.409 126 I HN 0.509 nan 8.210 nan 0.000 0.523 127 R N 7.106 127.565 120.500 -0.068 0.000 2.607 127 R HA 0.439 4.786 4.340 0.012 0.000 0.261 127 R C -1.836 174.478 176.300 0.023 0.000 1.051 127 R CA -2.209 53.859 56.100 -0.052 0.000 1.110 127 R CB -0.634 29.565 30.300 -0.169 0.000 1.158 127 R HN 0.362 nan 8.270 nan 0.000 0.543 128 P HA -0.129 nan 4.420 nan 0.000 0.218 128 P C 0.321 177.668 177.300 0.079 0.000 1.148 128 P CA 1.251 64.381 63.100 0.049 0.000 0.822 128 P CB 0.143 31.866 31.700 0.037 0.000 0.784 129 D N -1.684 118.785 120.400 0.116 0.000 2.363 129 D HA 0.027 4.674 4.640 0.012 0.000 0.226 129 D C 1.432 177.923 176.300 0.317 0.000 1.020 129 D CA 0.829 54.932 54.000 0.172 0.000 0.892 129 D CB -1.086 39.772 40.800 0.096 0.000 0.900 129 D HN 0.222 nan 8.370 nan 0.000 0.531 130 G N -0.973 107.960 108.800 0.222 0.000 2.179 130 G HA2 -0.298 3.669 3.960 0.012 0.000 0.260 130 G HA3 -0.298 3.669 3.960 0.012 0.000 0.260 130 G C -0.173 174.830 174.900 0.172 0.000 0.977 130 G CA 0.291 45.491 45.100 0.167 0.000 0.641 130 G HN 0.353 nan 8.290 nan 0.000 0.533 131 Y N 0.702 121.011 120.300 0.015 0.000 2.374 131 Y HA 0.640 5.197 4.550 0.011 0.000 0.322 131 Y C 0.796 176.637 175.900 -0.098 0.000 1.275 131 Y CA -1.332 56.775 58.100 0.013 0.000 1.307 131 Y CB 0.727 39.219 38.460 0.053 0.000 1.282 131 Y HN 0.057 nan 8.280 nan 0.000 0.509 132 N N -0.231 118.527 118.700 0.095 0.000 2.466 132 N HA 0.528 5.275 4.740 0.012 0.000 0.294 132 N C -1.455 173.962 175.510 -0.155 0.000 1.129 132 N CA -0.499 52.479 53.050 -0.120 0.000 0.931 132 N CB 2.053 40.390 38.487 -0.250 0.000 1.193 132 N HN 0.236 nan 8.380 nan 0.000 0.500 133 V N 2.075 121.809 119.914 -0.300 0.000 2.540 133 V HA 0.361 4.488 4.120 0.012 0.000 0.302 133 V C -1.237 174.689 176.094 -0.279 0.000 1.035 133 V CA -0.618 61.598 62.300 -0.140 0.000 0.873 133 V CB 1.039 32.800 31.823 -0.103 0.000 0.992 133 V HN 0.504 nan 8.190 nan 0.000 0.428 134 Y N 4.379 124.737 120.300 0.096 0.000 2.356 134 Y HA 0.569 5.127 4.550 0.012 0.000 0.334 134 Y C 0.654 176.583 175.900 0.049 0.000 0.958 134 Y CA -0.536 57.603 58.100 0.066 0.000 1.196 134 Y CB 1.084 39.510 38.460 -0.056 0.000 1.137 134 Y HN 0.434 nan 8.280 nan 0.000 0.485 135 R N 1.350 121.989 120.500 0.231 0.000 2.428 135 R HA 0.513 4.860 4.340 0.012 0.000 0.294 135 R C -0.366 176.152 176.300 0.362 0.000 1.000 135 R CA -0.814 55.419 56.100 0.220 0.000 0.960 135 R CB 1.772 32.161 30.300 0.149 0.000 1.076 135 R HN 0.498 nan 8.270 nan 0.000 0.475 136 S N 1.115 117.017 115.700 0.338 0.000 2.429 136 S HA 0.100 4.577 4.470 0.012 0.000 0.302 136 S C 0.764 175.487 174.600 0.205 0.000 1.115 136 S CA -0.600 57.831 58.200 0.385 0.000 1.095 136 S CB 1.094 64.584 63.200 0.483 0.000 0.987 136 S HN 0.619 nan 8.310 nan 0.000 0.474 137 E N 3.587 123.866 120.200 0.131 0.000 2.047 137 E HA -0.165 4.192 4.350 0.012 0.000 0.191 137 E C 1.795 178.409 176.600 0.024 0.000 0.987 137 E CA 1.002 57.443 56.400 0.067 0.000 0.799 137 E CB -0.044 29.677 29.700 0.035 0.000 0.752 137 E HN 0.767 nan 8.360 nan 0.000 0.449 138 K N 0.418 120.800 120.400 -0.030 0.000 2.032 138 K HA -0.185 4.142 4.320 0.012 0.000 0.209 138 K C 1.800 178.270 176.600 -0.217 0.000 1.048 138 K CA 1.472 57.658 56.287 -0.168 0.000 0.927 138 K CB -0.061 32.253 32.500 -0.311 0.000 0.712 138 K HN 0.242 nan 8.250 nan 0.000 0.441 139 H N 0.114 119.207 119.070 0.038 0.000 2.548 139 H HA 0.151 4.708 4.556 0.001 0.000 0.265 139 H C 0.154 175.489 175.328 0.012 0.000 0.969 139 H CA 0.543 56.606 56.048 0.026 0.000 1.155 139 H CB 0.306 30.090 29.762 0.036 0.000 1.394 139 H HN 0.214 nan 8.280 nan 0.000 0.570 140 R N 0.041 120.609 120.500 0.112 0.000 3.516 140 R HA -0.158 4.189 4.340 0.012 0.000 0.271 140 R C -0.825 175.489 176.300 0.023 0.000 1.098 140 R CA 0.352 56.503 56.100 0.086 0.000 0.732 140 R CB -1.884 28.468 30.300 0.086 0.000 1.152 140 R HN 0.210 nan 8.270 nan 0.000 0.455 141 L N -0.890 120.326 121.223 -0.012 0.000 2.469 141 L HA 0.646 4.993 4.340 0.012 0.000 0.256 141 L C -2.372 174.444 176.870 -0.091 0.000 1.006 141 L CA -2.336 52.371 54.840 -0.222 0.000 0.832 141 L CB 2.696 44.581 42.059 -0.290 0.000 1.421 141 L HN -0.198 nan 8.230 nan 0.000 0.410 142 P HA 0.227 nan 4.420 nan 0.000 0.287 142 P C -0.665 176.607 177.300 -0.047 0.000 1.270 142 P CA -0.456 62.641 63.100 -0.006 0.000 0.844 142 P CB 1.784 33.529 31.700 0.075 0.000 1.068 143 V N 1.506 121.373 119.914 -0.078 0.000 2.673 143 V HA 0.236 4.363 4.120 0.012 0.000 0.303 143 V C 0.956 177.127 176.094 0.128 0.000 1.046 143 V CA 1.256 63.462 62.300 -0.156 0.000 1.126 143 V CB 0.279 31.879 31.823 -0.373 0.000 0.934 143 V HN 0.834 nan 8.190 nan 0.000 0.487 144 S N 4.144 119.899 115.700 0.092 0.000 2.547 144 S HA 0.503 4.980 4.470 0.012 0.000 0.270 144 S C -0.563 174.116 174.600 0.133 0.000 1.150 144 S CA -0.765 57.544 58.200 0.183 0.000 0.850 144 S CB 1.424 64.665 63.200 0.068 0.000 1.118 144 S HN 0.522 nan 8.310 nan 0.000 0.461 145 L N 2.570 123.892 121.223 0.165 0.000 2.848 145 L HA 0.338 4.685 4.340 0.012 0.000 0.240 145 L C 0.584 177.478 176.870 0.040 0.000 1.232 145 L CA -0.182 54.717 54.840 0.099 0.000 1.031 145 L CB 0.266 42.406 42.059 0.135 0.000 1.338 145 L HN 0.489 nan 8.230 nan 0.000 0.509 146 S N 0.215 115.928 115.700 0.021 0.000 2.585 146 S HA 0.194 4.671 4.470 0.012 0.000 0.273 146 S C 0.682 175.276 174.600 -0.009 0.000 1.339 146 S CA -0.423 57.775 58.200 -0.003 0.000 1.028 146 S CB 1.136 64.324 63.200 -0.021 0.000 0.906 146 S HN 0.488 nan 8.310 nan 0.000 0.528 147 S N 1.872 117.565 115.700 -0.012 0.000 2.655 147 S HA 0.560 5.037 4.470 0.012 0.000 0.265 147 S C 1.423 176.012 174.600 -0.019 0.000 1.240 147 S CA -0.349 57.844 58.200 -0.012 0.000 0.986 147 S CB 0.670 63.865 63.200 -0.009 0.000 0.985 147 S HN 0.784 nan 8.310 nan 0.000 0.562 148 A N 1.214 124.025 122.820 -0.016 0.000 1.883 148 A HA -0.129 4.198 4.320 0.012 0.000 0.217 148 A C 2.164 179.736 177.584 -0.020 0.000 1.186 148 A CA 1.772 53.799 52.037 -0.017 0.000 0.624 148 A CB -1.011 17.982 19.000 -0.012 0.000 0.822 148 A HN 0.893 nan 8.150 nan 0.000 0.444 149 K N -0.653 119.736 120.400 -0.018 0.000 2.097 149 K HA -0.155 4.173 4.320 0.012 0.000 0.206 149 K C 2.250 178.831 176.600 -0.033 0.000 1.049 149 K CA 1.565 57.840 56.287 -0.021 0.000 0.933 149 K CB -0.192 32.299 32.500 -0.016 0.000 0.717 149 K HN 0.628 nan 8.250 nan 0.000 0.442 150 Q N 0.244 120.022 119.800 -0.037 0.000 2.230 150 Q HA -0.054 4.293 4.340 0.012 0.000 0.202 150 Q C 1.853 177.803 176.000 -0.083 0.000 0.963 150 Q CA 0.770 56.538 55.803 -0.058 0.000 0.866 150 Q CB 0.043 28.754 28.738 -0.044 0.000 0.931 150 Q HN 0.237 nan 8.270 nan 0.000 0.452 151 R N 0.613 121.078 120.500 -0.058 0.000 2.241 151 R HA -0.143 4.204 4.340 0.012 0.000 0.224 151 R C 2.017 178.294 176.300 -0.038 0.000 1.101 151 R CA 0.805 56.874 56.100 -0.052 0.000 0.995 151 R CB -0.077 30.198 30.300 -0.041 0.000 0.870 151 R HN 0.325 nan 8.270 nan 0.000 0.463 152 Q N 0.792 120.564 119.800 -0.047 0.000 2.364 152 Q HA -0.073 4.274 4.340 0.012 0.000 0.207 152 Q C 1.656 177.612 176.000 -0.074 0.000 0.970 152 Q CA 0.712 56.492 55.803 -0.038 0.000 0.888 152 Q CB 0.128 28.845 28.738 -0.036 0.000 0.951 152 Q HN 0.406 nan 8.270 nan 0.000 0.469 153 L N -0.578 120.553 121.223 -0.153 0.000 2.376 153 L HA -0.140 4.207 4.340 0.012 0.000 0.219 153 L C 1.859 178.541 176.870 -0.313 0.000 1.133 153 L CA 0.452 55.109 54.840 -0.305 0.000 0.816 153 L CB -0.421 41.294 42.059 -0.575 0.000 0.933 153 L HN 0.307 nan 8.230 nan 0.000 0.449 154 Y N 1.147 121.285 120.300 -0.271 0.000 2.274 154 Y HA -0.178 4.382 4.550 0.017 0.000 0.290 154 Y C 2.207 178.049 175.900 -0.096 0.000 1.145 154 Y CA 1.432 59.427 58.100 -0.176 0.000 1.203 154 Y CB 0.242 38.645 38.460 -0.095 0.000 0.984 154 Y HN -0.063 nan 8.280 nan 0.000 0.533 155 K N -0.940 119.414 120.400 -0.078 0.000 2.374 155 K HA 0.211 4.538 4.320 0.012 0.000 0.202 155 K C 1.453 178.002 176.600 -0.085 0.000 1.040 155 K CA 0.767 56.993 56.287 -0.100 0.000 1.085 155 K CB -0.578 31.917 32.500 -0.009 0.000 0.873 155 K HN 0.457 nan 8.250 nan 0.000 0.539 156 N N 1.020 119.665 118.700 -0.092 0.000 2.405 156 N HA 0.003 4.750 4.740 0.012 0.000 0.175 156 N C 1.535 177.010 175.510 -0.058 0.000 1.051 156 N CA 0.406 53.416 53.050 -0.067 0.000 0.899 156 N CB 0.078 38.525 38.487 -0.067 0.000 1.000 156 N HN 0.131 nan 8.380 nan 0.000 0.451 157 R N -2.557 117.891 120.500 -0.087 0.000 2.580 157 R HA 0.283 4.630 4.340 0.012 0.000 0.285 157 R C 0.880 177.202 176.300 0.037 0.000 0.947 157 R CA 0.453 56.565 56.100 0.020 0.000 1.102 157 R CB 1.078 31.473 30.300 0.159 0.000 1.696 157 R HN 0.374 nan 8.270 nan 0.000 0.506 158 G N 2.032 110.748 108.800 -0.141 0.000 2.137 158 G HA2 -0.286 3.681 3.960 0.012 0.000 0.237 158 G HA3 -0.286 3.681 3.960 0.012 0.000 0.237 158 G C -0.154 174.673 174.900 -0.122 0.000 1.002 158 G CA 0.651 45.603 45.100 -0.246 0.000 0.702 158 G HN 0.352 nan 8.290 nan 0.000 0.515 159 F N -2.002 117.874 119.950 -0.123 0.000 2.745 159 F HA 0.849 5.385 4.527 0.014 0.000 0.316 159 F C -1.293 174.624 175.800 0.195 0.000 1.155 159 F CA -2.064 55.974 58.000 0.063 0.000 0.937 159 F CB 1.167 40.157 39.000 -0.016 0.000 1.361 159 F HN 0.055 nan 8.300 nan 0.000 0.472 160 L N 2.307 123.694 121.223 0.274 0.000 2.409 160 L HA 0.550 4.897 4.340 0.012 0.000 0.272 160 L C -2.657 174.339 176.870 0.209 0.000 0.980 160 L CA -2.035 52.845 54.840 0.066 0.000 0.826 160 L CB 2.594 44.701 42.059 0.081 0.000 1.268 160 L HN 0.409 nan 8.230 nan 0.000 0.407 161 P HA 0.148 nan 4.420 nan 0.000 0.269 161 P C -0.141 177.162 177.300 0.005 0.000 1.215 161 P CA -0.103 63.081 63.100 0.140 0.000 0.780 161 P CB 0.420 32.177 31.700 0.094 0.000 0.898 162 L N 0.261 121.423 121.223 -0.101 0.000 3.597 162 L HA -0.250 4.097 4.340 0.012 0.000 0.440 162 L C 0.630 177.328 176.870 -0.287 0.000 1.277 162 L CA 0.850 55.557 54.840 -0.223 0.000 0.852 162 L CB -2.568 39.429 42.059 -0.102 0.000 1.708 162 L HN 0.530 nan 8.230 nan 0.000 0.885 163 S N -3.901 111.645 115.700 -0.257 0.000 2.632 163 S HA 0.143 4.620 4.470 0.012 0.000 0.237 163 S C 0.496 175.044 174.600 -0.087 0.000 1.037 163 S CA -0.394 57.765 58.200 -0.069 0.000 1.009 163 S CB 0.258 63.550 63.200 0.152 0.000 0.974 163 S HN 0.578 nan 8.310 nan 0.000 0.544 164 H N 0.518 119.306 119.070 -0.470 0.000 2.594 164 H HA 0.457 5.020 4.556 0.011 0.000 0.304 164 H C -1.517 173.625 175.328 -0.309 0.000 1.068 164 H CA -0.494 55.409 56.048 -0.242 0.000 1.308 164 H CB 0.601 30.195 29.762 -0.279 0.000 1.409 164 H HN 0.250 nan 8.280 nan 0.000 0.460 165 F N 2.957 123.124 119.950 0.362 0.000 2.507 165 F HA 0.192 4.726 4.527 0.011 0.000 0.325 165 F C -0.331 175.622 175.800 0.255 0.000 1.116 165 F CA -1.012 57.187 58.000 0.331 0.000 0.930 165 F CB 1.553 40.729 39.000 0.294 0.000 1.146 165 F HN 0.312 nan 8.300 nan 0.000 0.447 166 L N 6.177 127.574 121.223 0.289 0.000 2.265 166 L HA 0.613 4.960 4.340 0.012 0.000 0.289 166 L C -2.688 174.291 176.870 0.183 0.000 1.033 166 L CA -2.524 52.321 54.840 0.009 0.000 0.814 166 L CB 0.947 42.783 42.059 -0.372 0.000 1.203 166 L HN 0.217 nan 8.230 nan 0.000 0.423 167 P HA 0.198 nan 4.420 nan 0.000 0.275 167 P C -0.784 176.608 177.300 0.154 0.000 1.276 167 P CA 0.260 63.471 63.100 0.186 0.000 0.782 167 P CB 0.418 32.215 31.700 0.163 0.000 0.851 168 M N 3.615 123.350 119.600 0.225 0.000 2.264 168 M HA 0.272 4.759 4.480 0.012 0.000 0.352 168 M C 0.006 176.419 176.300 0.188 0.000 1.173 168 M CA -0.902 54.519 55.300 0.201 0.000 1.075 168 M CB 0.804 33.587 32.600 0.305 0.000 1.621 168 M HN 0.108 nan 8.290 nan 0.000 0.457 169 L N 5.473 126.767 121.223 0.118 0.000 2.439 169 L HA 0.304 4.651 4.340 0.012 0.000 0.269 169 L C -1.697 175.254 176.870 0.136 0.000 1.179 169 L CA -1.010 53.892 54.840 0.102 0.000 0.828 169 L CB -0.241 41.850 42.059 0.054 0.000 1.106 169 L HN 0.435 nan 8.230 nan 0.000 0.467 170 P HA 0.047 nan 4.420 nan 0.000 0.269 170 P C 0.259 177.575 177.300 0.026 0.000 1.209 170 P CA -0.159 63.034 63.100 0.156 0.000 0.776 170 P CB 0.553 32.348 31.700 0.159 0.000 0.876 171 M N 0.704 120.274 119.600 -0.049 0.000 2.686 171 M HA 0.036 4.523 4.480 0.012 0.000 0.246 171 M C 0.166 176.444 176.300 -0.037 0.000 1.096 171 M CA 0.882 56.148 55.300 -0.056 0.000 1.076 171 M CB 0.063 32.603 32.600 -0.100 0.000 1.504 171 M HN 0.079 nan 8.290 nan 0.000 0.524 172 V N 0.048 119.949 119.914 -0.022 0.000 2.686 172 V HA 0.351 4.478 4.120 0.012 0.000 0.306 172 V C -2.293 173.801 176.094 -0.000 0.000 1.065 172 V CA -1.763 60.528 62.300 -0.015 0.000 0.894 172 V CB 1.934 33.743 31.823 -0.023 0.000 1.004 172 V HN 0.034 nan 8.190 nan 0.000 0.424 173 P HA 0.456 nan 4.420 nan 0.000 0.266 173 P C -0.324 176.977 177.300 0.002 0.000 1.193 173 P CA 0.717 63.818 63.100 0.002 0.000 0.770 173 P CB 0.344 32.043 31.700 -0.001 0.000 0.836 174 E N 0.359 120.560 120.200 0.002 0.000 2.389 174 E HA 0.566 4.923 4.350 0.012 0.000 0.281 174 E C -1.013 175.584 176.600 -0.005 0.000 1.072 174 E CA -0.887 55.512 56.400 -0.001 0.000 0.845 174 E CB 1.512 31.214 29.700 0.002 0.000 1.239 174 E HN 0.630 nan 8.360 nan 0.000 0.434 175 E N 0.000 120.195 120.200 -0.008 0.000 2.725 175 E HA 0.000 4.357 4.350 0.012 0.000 0.291 175 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 175 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 175 E HN 0.000 nan 8.360 nan 0.000 0.440