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 2c1d_1_C DATA FIRST_RESID 27 DATA SEQUENCE DPVEDGLVIE TDSGPVEIVT KTAPPAFLAD TFDTIYSGWH FRDDSTRDLE DATA SEQUENCE RDDFDNPAMV FVDRGLDKWN AAMGVNGESC ASCHQGPESM AGLRAVMPRV DATA SEQUENCE DEHTGKLMIM EDYVNACVTE RMGLEKWGVT SDNMKDMLSL ISLQSRGMAV DATA SEQUENCE NVKIDGPAAP YWEHGKEIYY TRYGQLEMSC ANCHEDNAGN MIRADHLSQG DATA SEQUENCE QINGFPTYRL KDSGMVTAQH RFVGXVRDTR AETFKAGSDD FKALELYVAS DATA SEQUENCE RGNGLSVEGV SVRH 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.227 176.300 -0.122 0.000 2.045 27 D CA 0.000 54.026 54.000 0.043 0.000 0.868 27 D CB 0.000 40.976 40.800 0.294 0.000 0.688 28 P HA 0.052 nan 4.420 nan 0.000 0.265 28 P C 0.280 177.307 177.300 -0.456 0.000 1.193 28 P CA 0.060 62.587 63.100 -0.955 0.000 0.765 28 P CB 1.199 31.898 31.700 -1.667 0.000 0.823 29 V N 3.414 123.159 119.914 -0.282 0.000 2.843 29 V HA -0.034 4.086 4.120 0.000 0.000 0.305 29 V C 0.284 176.349 176.094 -0.048 0.000 1.065 29 V CA -0.088 62.138 62.300 -0.124 0.000 1.116 29 V CB 0.071 31.832 31.823 -0.103 0.000 0.968 29 V HN 0.517 nan 8.190 nan 0.000 0.487 30 E N 5.048 125.238 120.200 -0.016 0.000 2.152 30 E HA 0.557 4.907 4.350 0.000 0.000 0.285 30 E C -0.646 176.036 176.600 0.136 0.000 1.043 30 E CA -0.177 56.251 56.400 0.048 0.000 0.839 30 E CB 0.781 30.496 29.700 0.025 0.000 1.069 30 E HN 0.631 nan 8.360 nan 0.000 0.399 31 D N 1.285 121.865 120.400 0.301 0.000 2.653 31 D HA 0.520 5.160 4.640 0.000 0.000 0.258 31 D C -1.089 175.497 176.300 0.477 0.000 1.252 31 D CA -0.665 53.542 54.000 0.345 0.000 0.777 31 D CB 1.830 42.792 40.800 0.270 0.000 1.339 31 D HN 0.421 nan 8.370 nan 0.000 0.422 32 G N 0.361 109.374 108.800 0.355 0.000 2.482 32 G HA2 0.565 4.525 3.960 0.000 0.000 0.317 32 G HA3 0.565 4.525 3.960 0.000 0.000 0.317 32 G C -1.606 173.312 174.900 0.030 0.000 1.241 32 G CA -0.488 44.726 45.100 0.190 0.000 0.967 32 G HN 0.306 nan 8.290 nan 0.000 0.482 33 L N 2.535 123.569 121.223 -0.316 0.000 2.294 33 L HA 0.686 5.026 4.340 0.000 0.000 0.283 33 L C -0.805 175.894 176.870 -0.285 0.000 1.015 33 L CA -0.772 53.739 54.840 -0.549 0.000 0.831 33 L CB 1.579 42.870 42.059 -1.280 0.000 1.217 33 L HN 0.240 nan 8.230 nan 0.000 0.420 34 V N 6.696 126.513 119.914 -0.162 0.000 2.443 34 V HA 0.449 4.569 4.120 0.000 0.000 0.293 34 V C 0.163 176.205 176.094 -0.087 0.000 1.021 34 V CA -0.572 61.663 62.300 -0.107 0.000 0.848 34 V CB 1.553 33.343 31.823 -0.056 0.000 0.998 34 V HN 0.566 nan 8.190 nan 0.000 0.424 35 I N 3.712 124.226 120.570 -0.092 0.000 2.371 35 I HA 0.296 4.466 4.170 0.000 0.000 0.290 35 I C 0.629 176.723 176.117 -0.038 0.000 1.028 35 I CA -0.301 60.960 61.300 -0.066 0.000 1.345 35 I CB 0.931 38.884 38.000 -0.078 0.000 1.407 35 I HN 0.627 nan 8.210 nan 0.000 0.501 36 E N 5.198 125.387 120.200 -0.018 0.000 2.324 36 E HA 0.195 4.545 4.350 0.000 0.000 0.271 36 E C 0.002 176.599 176.600 -0.006 0.000 1.028 36 E CA -0.051 56.343 56.400 -0.011 0.000 0.890 36 E CB 0.969 30.667 29.700 -0.003 0.000 1.004 36 E HN 0.686 nan 8.360 nan 0.000 0.431 37 T N -0.820 113.727 114.554 -0.012 0.000 2.864 37 T HA 0.201 4.552 4.350 0.000 0.000 0.289 37 T C 0.270 174.965 174.700 -0.009 0.000 1.082 37 T CA -0.875 61.221 62.100 -0.008 0.000 1.009 37 T CB 1.397 70.253 68.868 -0.019 0.000 1.234 37 T HN 0.113 nan 8.240 nan 0.000 0.526 38 D N 0.705 121.101 120.400 -0.006 0.000 2.363 38 D HA 0.090 4.730 4.640 0.000 0.000 0.226 38 D C 1.252 177.543 176.300 -0.015 0.000 1.020 38 D CA 0.862 54.857 54.000 -0.009 0.000 0.892 38 D CB 0.129 40.928 40.800 -0.002 0.000 0.900 38 D HN 0.641 nan 8.370 nan 0.000 0.531 39 S N -0.775 114.914 115.700 -0.018 0.000 2.711 39 S HA 0.534 5.004 4.470 0.000 0.000 0.247 39 S C 0.675 175.262 174.600 -0.021 0.000 1.079 39 S CA 0.014 58.202 58.200 -0.020 0.000 1.050 39 S CB 0.687 63.874 63.200 -0.021 0.000 0.885 39 S HN 0.243 nan 8.310 nan 0.000 0.498 40 G N 1.793 110.580 108.800 -0.021 0.000 2.661 40 G HA2 0.025 3.985 3.960 0.000 0.000 0.685 40 G HA3 0.025 3.985 3.960 0.000 0.000 0.685 40 G C -3.438 171.447 174.900 -0.025 0.000 1.298 40 G CA -0.954 44.133 45.100 -0.022 0.000 0.855 40 G HN 0.312 nan 8.290 nan 0.000 0.560 41 P HA 0.407 nan 4.420 nan 0.000 0.268 41 P C 0.118 177.397 177.300 -0.036 0.000 1.204 41 P CA -0.027 63.056 63.100 -0.030 0.000 0.768 41 P CB 1.425 33.109 31.700 -0.027 0.000 0.842 42 V N 2.332 122.218 119.914 -0.046 0.000 2.444 42 V HA 0.363 4.483 4.120 0.000 0.000 0.294 42 V C -0.275 175.776 176.094 -0.072 0.000 1.022 42 V CA -0.763 61.505 62.300 -0.054 0.000 0.850 42 V CB 1.225 33.017 31.823 -0.052 0.000 0.992 42 V HN 0.378 nan 8.190 nan 0.000 0.426 43 E N 6.431 126.593 120.200 -0.065 0.000 2.344 43 E HA 0.358 4.708 4.350 0.000 0.000 0.270 43 E C -0.653 175.891 176.600 -0.093 0.000 1.021 43 E CA -0.241 56.113 56.400 -0.076 0.000 0.887 43 E CB 1.123 30.791 29.700 -0.053 0.000 0.997 43 E HN 0.605 nan 8.360 nan 0.000 0.429 44 I N 3.630 124.118 120.570 -0.136 0.000 2.355 44 I HA 0.143 4.313 4.170 0.000 0.000 0.288 44 I C -0.084 175.956 176.117 -0.128 0.000 0.999 44 I CA -0.820 60.389 61.300 -0.152 0.000 1.163 44 I CB 1.287 39.140 38.000 -0.246 0.000 1.316 44 I HN 0.241 nan 8.210 nan 0.000 0.454 45 V N 6.730 126.600 119.914 -0.074 0.000 2.421 45 V HA 0.088 4.208 4.120 0.000 0.000 0.271 45 V C 1.416 177.501 176.094 -0.015 0.000 1.031 45 V CA 0.271 62.550 62.300 -0.036 0.000 1.032 45 V CB 0.457 32.265 31.823 -0.025 0.000 1.009 45 V HN 0.946 nan 8.190 nan 0.000 0.477 46 T N 0.985 115.564 114.554 0.043 0.000 3.044 46 T HA 0.261 4.611 4.350 0.000 0.000 0.260 46 T C 0.306 175.186 174.700 0.301 0.000 1.019 46 T CA -0.244 61.951 62.100 0.158 0.000 0.921 46 T CB 0.194 69.118 68.868 0.094 0.000 1.053 46 T HN 0.513 nan 8.240 nan 0.000 0.533 47 K N 0.407 120.878 120.400 0.117 0.000 2.553 47 K HA 0.544 4.864 4.320 0.000 0.000 0.250 47 K C -1.766 174.744 176.600 -0.150 0.000 0.953 47 K CA -0.311 55.903 56.287 -0.122 0.000 0.800 47 K CB 2.374 34.793 32.500 -0.135 0.000 1.243 47 K HN 0.071 nan 8.250 nan 0.000 0.435 48 T N 1.026 115.445 114.554 -0.225 0.000 2.718 48 T HA 0.568 4.918 4.350 0.000 0.000 0.306 48 T C -1.476 173.132 174.700 -0.152 0.000 1.485 48 T CA -0.265 61.751 62.100 -0.142 0.000 0.997 48 T CB 1.159 69.980 68.868 -0.078 0.000 1.504 48 T HN 0.691 nan 8.240 nan 0.000 0.497 49 A N 3.099 125.863 122.820 -0.094 0.000 2.462 49 A HA 0.624 4.944 4.320 0.000 0.000 0.243 49 A C -2.283 175.263 177.584 -0.063 0.000 1.076 49 A CA -0.824 51.170 52.037 -0.071 0.000 0.773 49 A CB -0.437 18.536 19.000 -0.044 0.000 1.010 49 A HN 0.607 nan 8.150 nan 0.000 0.493 50 P HA 0.254 nan 4.420 nan 0.000 0.272 50 P C -2.534 174.713 177.300 -0.089 0.000 1.240 50 P CA -1.206 61.859 63.100 -0.059 0.000 0.791 50 P CB -0.463 31.230 31.700 -0.011 0.000 0.978 51 P HA 0.011 nan 4.420 nan 0.000 0.270 51 P C 0.568 177.778 177.300 -0.150 0.000 1.223 51 P CA -0.029 62.998 63.100 -0.122 0.000 0.785 51 P CB 0.368 31.994 31.700 -0.123 0.000 0.923 52 A N 2.375 125.185 122.820 -0.018 0.000 1.940 52 A HA -0.211 4.109 4.320 0.000 0.000 0.219 52 A C 1.899 179.514 177.584 0.053 0.000 1.176 52 A CA 1.869 53.917 52.037 0.019 0.000 0.631 52 A CB -1.758 17.273 19.000 0.053 0.000 0.814 52 A HN 0.690 nan 8.150 nan 0.000 0.446 53 F N -1.726 118.265 119.950 0.068 0.000 2.408 53 F HA 0.039 4.566 4.527 0.000 0.000 0.300 53 F C 1.185 177.061 175.800 0.125 0.000 1.090 53 F CA 0.809 58.883 58.000 0.123 0.000 1.427 53 F CB -0.287 38.852 39.000 0.230 0.000 1.070 53 F HN 0.081 nan 8.300 nan 0.000 0.549 54 L N 0.477 121.433 121.223 -0.445 0.000 2.640 54 L HA 0.475 4.815 4.340 0.000 0.000 0.230 54 L C 2.286 179.078 176.870 -0.130 0.000 1.123 54 L CA 0.334 54.979 54.840 -0.325 0.000 0.900 54 L CB -0.824 40.952 42.059 -0.471 0.000 1.146 54 L HN 0.258 nan 8.230 nan 0.000 0.484 55 A N 0.354 123.130 122.820 -0.073 0.000 1.948 55 A HA -0.238 4.082 4.320 0.000 0.000 0.220 55 A C 1.849 179.429 177.584 -0.007 0.000 1.177 55 A CA 2.058 54.083 52.037 -0.020 0.000 0.636 55 A CB -0.484 18.513 19.000 -0.004 0.000 0.815 55 A HN 0.589 nan 8.150 nan 0.000 0.449 56 D N -1.820 118.571 120.400 -0.015 0.000 2.347 56 D HA -0.033 4.607 4.640 0.000 0.000 0.215 56 D C 1.378 177.648 176.300 -0.049 0.000 0.976 56 D CA 1.516 55.507 54.000 -0.015 0.000 0.884 56 D CB -0.674 40.124 40.800 -0.004 0.000 0.915 56 D HN 0.335 nan 8.370 nan 0.000 0.526 57 T N -0.905 113.577 114.554 -0.120 0.000 3.004 57 T HA 0.172 4.522 4.350 0.000 0.000 0.243 57 T C -0.036 174.471 174.700 -0.321 0.000 1.020 57 T CA 0.283 62.208 62.100 -0.291 0.000 1.145 57 T CB 0.164 68.738 68.868 -0.491 0.000 0.876 57 T HN -0.021 nan 8.240 nan 0.000 0.449 58 F N 1.400 121.372 119.950 0.037 0.000 2.551 58 F HA 0.453 4.980 4.527 0.000 0.000 0.316 58 F C 0.629 176.440 175.800 0.019 0.000 1.089 58 F CA -2.114 55.914 58.000 0.046 0.000 0.915 58 F CB 1.324 40.349 39.000 0.043 0.000 1.186 58 F HN -0.143 nan 8.300 nan 0.000 0.456 59 D N 0.397 120.941 120.400 0.240 0.000 2.144 59 D HA -0.012 4.628 4.640 0.000 0.000 0.200 59 D C 0.245 176.582 176.300 0.061 0.000 0.978 59 D CA 1.465 55.537 54.000 0.121 0.000 0.833 59 D CB 0.226 41.088 40.800 0.103 0.000 0.961 59 D HN 0.404 nan 8.370 nan 0.000 0.470 60 T N 0.231 114.813 114.554 0.046 0.000 2.956 60 T HA 0.482 4.832 4.350 0.000 0.000 0.312 60 T C -0.150 174.380 174.700 -0.283 0.000 1.151 60 T CA -0.782 61.213 62.100 -0.175 0.000 1.024 60 T CB 2.288 70.951 68.868 -0.342 0.000 1.140 60 T HN -0.021 nan 8.240 nan 0.000 0.473 61 I N 0.037 120.415 120.570 -0.319 0.000 2.498 61 I HA 0.787 4.957 4.170 0.000 0.000 0.301 61 I C -1.407 174.500 176.117 -0.350 0.000 0.984 61 I CA -0.934 60.194 61.300 -0.287 0.000 1.204 61 I CB 0.965 38.886 38.000 -0.132 0.000 1.362 61 I HN 0.531 nan 8.210 nan 0.000 0.471 62 Y N 2.583 122.880 120.300 -0.005 0.000 2.477 62 Y HA 0.398 4.948 4.550 0.000 0.000 0.347 62 Y C 0.591 176.634 175.900 0.238 0.000 0.981 62 Y CA -0.802 57.396 58.100 0.162 0.000 1.033 62 Y CB 2.106 40.697 38.460 0.219 0.000 1.245 62 Y HN 0.740 nan 8.280 nan 0.000 0.455 63 S N 1.035 117.006 115.700 0.451 0.000 2.558 63 S HA 0.072 4.542 4.470 0.000 0.000 0.288 63 S C 1.484 176.373 174.600 0.482 0.000 1.318 63 S CA 0.336 58.757 58.200 0.368 0.000 1.056 63 S CB 0.518 63.880 63.200 0.270 0.000 0.853 63 S HN 1.014 nan 8.310 nan 0.000 0.505 64 G N 3.380 112.400 108.800 0.366 0.000 2.479 64 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 64 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 64 G C 1.003 176.136 174.900 0.388 0.000 1.115 64 G CA 0.685 46.008 45.100 0.373 0.000 0.757 64 G HN 0.934 nan 8.290 nan 0.000 0.560 65 W N 1.072 122.438 121.300 0.109 0.000 2.321 65 W HA -0.183 4.477 4.660 0.000 0.000 0.306 65 W C 2.350 178.840 176.519 -0.048 0.000 1.217 65 W CA 1.698 59.039 57.345 -0.007 0.000 1.257 65 W CB -0.206 29.186 29.460 -0.114 0.000 1.145 65 W HN 0.310 nan 8.180 nan 0.000 0.509 66 H N -1.336 117.854 119.070 0.199 0.000 2.518 66 H HA -0.093 4.463 4.556 0.000 0.000 0.289 66 H C 1.137 176.193 175.328 -0.454 0.000 1.051 66 H CA 1.415 57.345 56.048 -0.197 0.000 1.280 66 H CB -0.658 28.948 29.762 -0.260 0.000 1.380 66 H HN 0.240 nan 8.280 nan 0.000 0.566 67 F N -0.013 119.927 119.950 -0.016 0.000 2.664 67 F HA 0.164 4.691 4.527 0.000 0.000 0.303 67 F C 1.078 176.939 175.800 0.102 0.000 1.092 67 F CA -0.097 57.878 58.000 -0.042 0.000 1.305 67 F CB 0.489 39.327 39.000 -0.269 0.000 1.054 67 F HN -0.162 nan 8.300 nan 0.000 0.565 68 R N 0.941 121.475 120.500 0.057 0.000 2.674 68 R HA 0.252 4.592 4.340 0.000 0.000 0.266 68 R C -0.423 175.826 176.300 -0.086 0.000 1.016 68 R CA -0.702 55.402 56.100 0.007 0.000 1.062 68 R CB 0.653 30.915 30.300 -0.063 0.000 1.142 68 R HN 0.068 nan 8.270 nan 0.000 0.517 69 D N -0.756 119.613 120.400 -0.052 0.000 2.371 69 D HA -0.050 4.590 4.640 0.000 0.000 0.242 69 D C 0.535 176.759 176.300 -0.126 0.000 1.218 69 D CA -0.378 53.575 54.000 -0.078 0.000 0.945 69 D CB 0.447 41.226 40.800 -0.036 0.000 1.137 69 D HN 0.461 nan 8.370 nan 0.000 0.464 70 D N -0.804 119.530 120.400 -0.110 0.000 2.117 70 D HA -0.208 4.432 4.640 0.000 0.000 0.197 70 D C 1.933 178.192 176.300 -0.068 0.000 0.987 70 D CA 2.175 56.106 54.000 -0.114 0.000 0.829 70 D CB -0.123 40.632 40.800 -0.075 0.000 0.961 70 D HN 0.375 nan 8.370 nan 0.000 0.460 71 S N -1.527 114.152 115.700 -0.035 0.000 2.399 71 S HA -0.164 4.306 4.470 0.000 0.000 0.231 71 S C 2.004 176.605 174.600 0.002 0.000 1.022 71 S CA 1.675 59.871 58.200 -0.006 0.000 0.983 71 S CB -0.804 62.399 63.200 0.004 0.000 0.803 71 S HN 0.219 nan 8.310 nan 0.000 0.480 72 T N 2.092 116.639 114.554 -0.012 0.000 2.812 72 T HA 0.077 4.427 4.350 0.000 0.000 0.264 72 T C 2.014 176.712 174.700 -0.003 0.000 1.042 72 T CA 1.009 63.114 62.100 0.007 0.000 1.140 72 T CB -0.235 68.642 68.868 0.017 0.000 0.870 72 T HN 0.425 nan 8.240 nan 0.000 0.445 73 R N 1.146 121.563 120.500 -0.139 0.000 2.105 73 R HA -0.106 4.234 4.340 0.000 0.000 0.239 73 R C 2.046 178.471 176.300 0.207 0.000 1.135 73 R CA 1.479 57.441 56.100 -0.229 0.000 0.967 73 R CB -0.393 29.432 30.300 -0.791 0.000 0.861 73 R HN 0.346 nan 8.270 nan 0.000 0.442 74 D N 0.809 121.267 120.400 0.097 0.000 2.182 74 D HA -0.123 4.517 4.640 0.000 0.000 0.201 74 D C 1.854 178.232 176.300 0.129 0.000 0.986 74 D CA 0.930 55.007 54.000 0.128 0.000 0.847 74 D CB -0.108 40.732 40.800 0.067 0.000 0.942 74 D HN 0.199 nan 8.370 nan 0.000 0.467 75 L N 0.250 121.538 121.223 0.109 0.000 2.275 75 L HA -0.069 4.271 4.340 0.000 0.000 0.215 75 L C 2.134 179.053 176.870 0.082 0.000 1.119 75 L CA 0.800 55.684 54.840 0.072 0.000 0.790 75 L CB -0.146 41.940 42.059 0.045 0.000 0.919 75 L HN -0.012 nan 8.230 nan 0.000 0.443 76 E N 0.065 120.363 120.200 0.163 0.000 2.478 76 E HA -0.051 4.299 4.350 0.000 0.000 0.194 76 E C 1.997 178.633 176.600 0.059 0.000 1.045 76 E CA -0.054 56.418 56.400 0.120 0.000 0.868 76 E CB 0.323 30.135 29.700 0.186 0.000 0.885 76 E HN 0.385 nan 8.360 nan 0.000 0.505 77 R N 1.089 121.652 120.500 0.105 0.000 2.236 77 R HA -0.006 4.334 4.340 0.000 0.000 0.208 77 R C 0.124 176.441 176.300 0.029 0.000 1.036 77 R CA 1.014 57.151 56.100 0.061 0.000 1.001 77 R CB 0.047 30.413 30.300 0.110 0.000 0.896 77 R HN 0.233 nan 8.270 nan 0.000 0.464 78 D N -1.482 118.942 120.400 0.039 0.000 2.736 78 D HA 0.047 4.687 4.640 0.000 0.000 0.223 78 D C -0.731 175.596 176.300 0.046 0.000 1.231 78 D CA -0.572 53.452 54.000 0.041 0.000 0.818 78 D CB 1.260 42.098 40.800 0.063 0.000 1.587 78 D HN -0.333 nan 8.370 nan 0.000 0.463 79 D N 0.359 120.784 120.400 0.042 0.000 2.178 79 D HA -0.085 4.555 4.640 0.000 0.000 0.201 79 D C 1.439 177.762 176.300 0.038 0.000 0.980 79 D CA 0.731 54.744 54.000 0.022 0.000 0.842 79 D CB -0.232 40.576 40.800 0.015 0.000 0.948 79 D HN 0.375 nan 8.370 nan 0.000 0.472 80 F N 1.820 121.741 119.950 -0.049 0.000 2.126 80 F HA -0.176 4.351 4.527 0.000 0.000 0.299 80 F C 1.551 177.317 175.800 -0.058 0.000 1.096 80 F CA 1.370 59.339 58.000 -0.051 0.000 1.255 80 F CB 0.184 39.161 39.000 -0.039 0.000 0.997 80 F HN -0.145 nan 8.300 nan 0.000 0.479 81 D N -0.680 119.733 120.400 0.022 0.000 2.333 81 D HA -0.070 4.570 4.640 0.000 0.000 0.208 81 D C 0.294 176.525 176.300 -0.115 0.000 0.984 81 D CA 0.272 54.238 54.000 -0.056 0.000 0.873 81 D CB -0.789 40.039 40.800 0.046 0.000 0.935 81 D HN 0.371 nan 8.370 nan 0.000 0.521 82 N N 2.056 120.691 118.700 -0.107 0.000 2.401 82 N HA 0.038 4.778 4.740 0.000 0.000 0.255 82 N C -1.671 173.701 175.510 -0.231 0.000 1.110 82 N CA -1.396 51.577 53.050 -0.128 0.000 0.949 82 N CB 1.739 40.183 38.487 -0.072 0.000 1.110 82 N HN -0.216 nan 8.380 nan 0.000 0.490 83 P HA -0.089 nan 4.420 nan 0.000 0.223 83 P C 0.766 177.819 177.300 -0.411 0.000 1.151 83 P CA 0.608 63.379 63.100 -0.549 0.000 0.787 83 P CB 0.135 31.194 31.700 -1.067 0.000 0.788 84 A N -0.182 122.483 122.820 -0.257 0.000 2.019 84 A HA -0.157 4.163 4.320 0.000 0.000 0.219 84 A C 2.092 179.716 177.584 0.067 0.000 1.164 84 A CA 1.499 53.595 52.037 0.099 0.000 0.644 84 A CB -1.231 17.826 19.000 0.096 0.000 0.805 84 A HN 0.028 nan 8.150 nan 0.000 0.449 85 M N -0.445 119.106 119.600 -0.081 0.000 2.279 85 M HA -0.078 4.402 4.480 0.000 0.000 0.264 85 M C 2.078 178.271 176.300 -0.179 0.000 1.062 85 M CA 0.918 56.157 55.300 -0.101 0.000 1.099 85 M CB -1.277 31.256 32.600 -0.111 0.000 1.394 85 M HN 0.253 nan 8.290 nan 0.000 0.426 86 V N 0.098 119.813 119.914 -0.332 0.000 2.332 86 V HA -0.276 3.844 4.120 0.000 0.000 0.248 86 V C 2.090 177.805 176.094 -0.632 0.000 1.055 86 V CA 1.871 63.830 62.300 -0.569 0.000 1.038 86 V CB -0.851 30.450 31.823 -0.871 0.000 0.651 86 V HN 0.261 nan 8.190 nan 0.000 0.450 87 F N -0.977 118.955 119.950 -0.030 0.000 2.335 87 F HA -0.002 4.525 4.527 0.000 0.000 0.296 87 F C 2.242 178.036 175.800 -0.011 0.000 1.091 87 F CA 0.670 58.665 58.000 -0.009 0.000 1.399 87 F CB -0.892 38.118 39.000 0.016 0.000 1.067 87 F HN -0.089 nan 8.300 nan 0.000 0.520 88 V N 0.499 120.464 119.914 0.084 0.000 2.282 88 V HA -0.320 3.800 4.120 0.000 0.000 0.249 88 V C 1.932 178.020 176.094 -0.011 0.000 1.057 88 V CA 2.224 64.540 62.300 0.027 0.000 1.032 88 V CB -0.535 31.284 31.823 -0.007 0.000 0.645 88 V HN 0.243 nan 8.190 nan 0.000 0.447 89 D N -0.543 119.823 120.400 -0.056 0.000 2.117 89 D HA -0.153 4.487 4.640 0.000 0.000 0.197 89 D C 2.313 178.594 176.300 -0.032 0.000 0.987 89 D CA 1.151 55.115 54.000 -0.061 0.000 0.829 89 D CB -0.344 40.394 40.800 -0.102 0.000 0.961 89 D HN 0.300 nan 8.370 nan 0.000 0.460 90 R N 0.635 121.112 120.500 -0.038 0.000 2.092 90 R HA -0.064 4.276 4.340 0.000 0.000 0.231 90 R C 2.214 178.548 176.300 0.057 0.000 1.119 90 R CA 1.327 57.430 56.100 0.004 0.000 0.970 90 R CB -0.482 29.823 30.300 0.009 0.000 0.864 90 R HN 0.191 nan 8.270 nan 0.000 0.440 91 G N 1.741 110.588 108.800 0.078 0.000 2.469 91 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 91 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 91 G C 1.332 176.322 174.900 0.150 0.000 1.150 91 G CA 0.782 45.952 45.100 0.116 0.000 0.763 91 G HN 0.317 nan 8.290 nan 0.000 0.561 92 L N 1.092 122.365 121.223 0.084 0.000 2.012 92 L HA -0.064 4.276 4.340 0.000 0.000 0.210 92 L C 2.178 179.152 176.870 0.173 0.000 1.073 92 L CA 2.339 57.236 54.840 0.095 0.000 0.748 92 L CB -0.625 41.441 42.059 0.011 0.000 0.891 92 L HN 0.118 nan 8.230 nan 0.000 0.431 93 D N -0.324 120.144 120.400 0.113 0.000 2.149 93 D HA -0.200 4.440 4.640 0.000 0.000 0.198 93 D C 2.179 178.562 176.300 0.138 0.000 0.990 93 D CA 1.406 55.469 54.000 0.105 0.000 0.839 93 D CB -0.055 40.779 40.800 0.057 0.000 0.948 93 D HN 0.415 nan 8.370 nan 0.000 0.460 94 K N -0.213 120.282 120.400 0.158 0.000 2.103 94 K HA -0.084 4.237 4.320 0.000 0.000 0.204 94 K C 2.081 178.837 176.600 0.260 0.000 1.052 94 K CA 0.421 56.815 56.287 0.179 0.000 0.945 94 K CB -0.091 32.495 32.500 0.143 0.000 0.722 94 K HN 0.245 nan 8.250 nan 0.000 0.443 95 W N 2.407 123.770 121.300 0.106 0.000 2.342 95 W HA -0.179 4.481 4.660 0.000 0.000 0.297 95 W C 0.770 177.340 176.519 0.085 0.000 1.213 95 W CA 1.427 58.832 57.345 0.101 0.000 1.251 95 W CB -0.110 29.392 29.460 0.071 0.000 1.136 95 W HN 0.105 nan 8.180 nan 0.000 0.526 96 N N 0.636 119.495 118.700 0.266 0.000 2.412 96 N HA 0.056 4.796 4.740 0.000 0.000 0.184 96 N C 0.240 175.792 175.510 0.070 0.000 1.101 96 N CA 0.712 53.854 53.050 0.152 0.000 0.881 96 N CB 0.026 38.630 38.487 0.195 0.000 0.969 96 N HN -0.051 nan 8.380 nan 0.000 0.459 97 A N 0.434 123.299 122.820 0.075 0.000 2.354 97 A HA 0.604 4.924 4.320 0.000 0.000 0.269 97 A C 0.432 178.038 177.584 0.037 0.000 1.109 97 A CA -0.488 51.585 52.037 0.060 0.000 0.800 97 A CB 0.409 19.456 19.000 0.077 0.000 1.045 97 A HN 0.178 nan 8.150 nan 0.000 0.489 98 A N 3.160 125.998 122.820 0.029 0.000 3.048 98 A HA 0.371 4.691 4.320 0.000 0.000 0.264 98 A C 0.892 178.496 177.584 0.034 0.000 1.796 98 A CA -0.107 51.941 52.037 0.019 0.000 1.445 98 A CB -0.872 18.136 19.000 0.014 0.000 1.074 98 A HN 0.850 nan 8.150 nan 0.000 0.621 99 M N 0.944 120.574 119.600 0.051 0.000 2.514 99 M HA 0.071 4.551 4.480 0.000 0.000 0.258 99 M C 1.483 177.824 176.300 0.069 0.000 1.119 99 M CA 0.354 55.705 55.300 0.086 0.000 1.111 99 M CB 0.080 32.777 32.600 0.161 0.000 1.390 99 M HN 0.650 nan 8.290 nan 0.000 0.475 100 G N 0.489 109.308 108.800 0.032 0.000 2.569 100 G HA2 0.276 4.236 3.960 0.000 0.000 0.249 100 G HA3 0.276 4.236 3.960 0.000 0.000 0.249 100 G C 1.072 175.981 174.900 0.014 0.000 1.216 100 G CA -0.318 44.789 45.100 0.011 0.000 0.845 100 G HN 0.200 nan 8.290 nan 0.000 0.568 101 V N -0.902 119.017 119.914 0.009 0.000 2.392 101 V HA -0.146 3.974 4.120 0.000 0.000 0.249 101 V C 1.214 177.310 176.094 0.004 0.000 1.059 101 V CA 1.766 64.072 62.300 0.009 0.000 1.051 101 V CB -0.430 31.396 31.823 0.005 0.000 0.658 101 V HN 0.569 nan 8.190 nan 0.000 0.455 102 N N 0.893 119.591 118.700 -0.004 0.000 2.380 102 N HA 0.329 5.069 4.740 0.000 0.000 0.255 102 N C 1.303 176.809 175.510 -0.007 0.000 1.158 102 N CA 0.761 53.807 53.050 -0.006 0.000 0.878 102 N CB 0.718 39.198 38.487 -0.011 0.000 1.138 102 N HN 0.786 nan 8.380 nan 0.000 0.509 103 G N 0.889 109.688 108.800 -0.002 0.000 2.155 103 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 103 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 103 G C -0.102 174.791 174.900 -0.013 0.000 0.983 103 G CA 0.053 45.152 45.100 -0.002 0.000 0.676 103 G HN 0.394 nan 8.290 nan 0.000 0.528 104 E N 0.838 121.024 120.200 -0.022 0.000 2.392 104 E HA 0.496 4.846 4.350 0.000 0.000 0.264 104 E C 0.793 177.364 176.600 -0.049 0.000 1.024 104 E CA 0.716 57.090 56.400 -0.043 0.000 0.903 104 E CB 0.868 30.535 29.700 -0.054 0.000 0.963 104 E HN 0.617 nan 8.360 nan 0.000 0.432 105 S N 0.799 116.450 115.700 -0.082 0.000 2.638 105 S HA 0.275 4.745 4.470 0.000 0.000 0.302 105 S C 0.794 175.252 174.600 -0.235 0.000 1.096 105 S CA -0.954 57.173 58.200 -0.123 0.000 0.953 105 S CB 1.084 64.219 63.200 -0.108 0.000 1.107 105 S HN 0.667 nan 8.310 nan 0.000 0.503 106 C N 0.958 120.019 119.300 -0.398 0.000 2.401 106 C HA -0.014 4.446 4.460 0.000 0.000 0.276 106 C C 3.124 177.655 174.990 -0.765 0.000 1.233 106 C CA 1.214 59.802 59.018 -0.718 0.000 1.753 106 C CB -2.079 24.815 27.740 -1.410 0.000 2.029 106 C HN 0.997 nan 8.230 nan 0.000 0.478 107 A N 1.544 123.913 122.820 -0.752 0.000 1.972 107 A HA -0.136 4.184 4.320 0.000 0.000 0.219 107 A C 2.309 179.825 177.584 -0.113 0.000 1.169 107 A CA 2.133 53.986 52.037 -0.307 0.000 0.635 107 A CB -0.801 18.163 19.000 -0.060 0.000 0.810 107 A HN 0.748 nan 8.150 nan 0.000 0.446 108 S N -1.327 114.289 115.700 -0.139 0.000 2.419 108 S HA -0.170 4.300 4.470 0.000 0.000 0.233 108 S C 1.716 176.256 174.600 -0.100 0.000 1.016 108 S CA 1.479 59.627 58.200 -0.087 0.000 0.974 108 S CB -0.943 62.209 63.200 -0.081 0.000 0.786 108 S HN 0.580 nan 8.310 nan 0.000 0.492 109 C N 0.142 119.349 119.300 -0.156 0.000 2.535 109 C HA 0.365 4.825 4.460 0.000 0.000 0.310 109 C C 2.161 177.011 174.990 -0.233 0.000 1.344 109 C CA -0.152 58.729 59.018 -0.229 0.000 1.831 109 C CB -0.936 26.587 27.740 -0.361 0.000 2.284 109 C HN 0.652 nan 8.230 nan 0.000 0.523 110 H N 0.141 119.175 119.070 -0.060 0.000 2.586 110 H HA 0.169 4.725 4.556 0.000 0.000 0.273 110 H C 0.797 176.248 175.328 0.205 0.000 0.997 110 H CA 0.459 56.556 56.048 0.081 0.000 1.177 110 H CB 0.363 30.209 29.762 0.139 0.000 1.471 110 H HN 0.445 nan 8.280 nan 0.000 0.538 111 Q N -0.522 119.424 119.800 0.244 0.000 1.409 111 Q HA -0.194 4.146 4.340 0.000 0.000 0.359 111 Q C 0.924 177.203 176.000 0.465 0.000 0.955 111 Q CA 1.411 57.365 55.803 0.253 0.000 0.718 111 Q CB -1.504 27.332 28.738 0.164 0.000 4.264 111 Q HN 0.584 nan 8.270 nan 0.000 0.586 112 G N 0.213 109.203 108.800 0.318 0.000 2.572 112 G HA2 0.412 4.372 3.960 0.000 0.000 0.261 112 G HA3 0.412 4.372 3.960 0.000 0.000 0.261 112 G C -1.744 173.197 174.900 0.068 0.000 1.197 112 G CA -0.239 45.004 45.100 0.239 0.000 0.870 112 G HN 0.478 nan 8.290 nan 0.000 0.548 113 P HA -0.075 nan 4.420 nan 0.000 0.230 113 P C 1.399 178.455 177.300 -0.407 0.000 1.158 113 P CA 0.817 63.349 63.100 -0.947 0.000 0.769 113 P CB 0.228 31.227 31.700 -1.169 0.000 0.807 114 E N 1.250 121.327 120.200 -0.205 0.000 2.333 114 E HA -0.152 4.198 4.350 0.000 0.000 0.198 114 E C 1.582 178.155 176.600 -0.045 0.000 1.007 114 E CA 1.516 57.852 56.400 -0.106 0.000 0.845 114 E CB -1.164 28.499 29.700 -0.062 0.000 0.766 114 E HN 0.339 nan 8.360 nan 0.000 0.507 115 S N 0.781 116.488 115.700 0.011 0.000 2.441 115 S HA -0.145 4.325 4.470 0.000 0.000 0.242 115 S C 1.713 176.337 174.600 0.040 0.000 1.018 115 S CA 1.171 59.422 58.200 0.084 0.000 0.988 115 S CB -0.272 63.073 63.200 0.241 0.000 0.778 115 S HN 0.182 nan 8.310 nan 0.000 0.498 116 M N 1.407 120.986 119.600 -0.036 0.000 2.419 116 M HA 0.463 4.943 4.480 0.000 0.000 0.252 116 M C 0.787 177.053 176.300 -0.056 0.000 1.143 116 M CA -0.619 54.648 55.300 -0.056 0.000 0.985 116 M CB -1.073 31.470 32.600 -0.095 0.000 1.489 116 M HN 0.388 nan 8.290 nan 0.000 0.484 117 A N 0.415 123.206 122.820 -0.047 0.000 2.587 117 A HA 0.371 4.691 4.320 0.000 0.000 0.235 117 A C 1.524 179.093 177.584 -0.024 0.000 1.044 117 A CA 1.255 53.269 52.037 -0.038 0.000 0.754 117 A CB -0.428 18.554 19.000 -0.029 0.000 0.968 117 A HN 0.912 nan 8.150 nan 0.000 0.509 118 G N 0.948 109.736 108.800 -0.020 0.000 2.284 118 G HA2 -0.259 3.701 3.960 0.000 0.000 0.247 118 G HA3 -0.259 3.701 3.960 0.000 0.000 0.247 118 G C 0.923 175.822 174.900 -0.002 0.000 1.012 118 G CA 0.853 45.947 45.100 -0.010 0.000 0.618 118 G HN 1.521 nan 8.290 nan 0.000 0.521 119 L N 1.263 122.482 121.223 -0.008 0.000 1.994 119 L HA 0.227 4.567 4.340 0.000 0.000 0.208 119 L C 2.730 179.619 176.870 0.033 0.000 1.071 119 L CA 3.101 57.943 54.840 0.004 0.000 0.745 119 L CB -0.728 41.318 42.059 -0.021 0.000 0.892 119 L HN 0.398 nan 8.230 nan 0.000 0.431 120 R N 0.308 120.825 120.500 0.028 0.000 2.105 120 R HA -0.119 4.221 4.340 0.000 0.000 0.239 120 R C 2.058 178.383 176.300 0.043 0.000 1.135 120 R CA 1.724 57.849 56.100 0.043 0.000 0.967 120 R CB -0.934 29.385 30.300 0.031 0.000 0.861 120 R HN 0.474 nan 8.270 nan 0.000 0.442 121 A N -0.014 122.823 122.820 0.030 0.000 2.019 121 A HA -0.064 4.256 4.320 0.000 0.000 0.219 121 A C 1.801 179.407 177.584 0.038 0.000 1.164 121 A CA 1.572 53.626 52.037 0.029 0.000 0.644 121 A CB -0.349 18.661 19.000 0.016 0.000 0.805 121 A HN 0.371 nan 8.150 nan 0.000 0.449 122 V N -4.640 115.299 119.914 0.042 0.000 3.319 122 V HA 0.403 4.523 4.120 0.000 0.000 0.317 122 V C 0.208 176.339 176.094 0.061 0.000 1.411 122 V CA -0.442 61.886 62.300 0.046 0.000 1.112 122 V CB -0.372 31.472 31.823 0.035 0.000 1.031 122 V HN 0.281 nan 8.190 nan 0.000 0.448 123 M N 2.580 122.222 119.600 0.069 0.000 2.472 123 M HA 0.639 5.119 4.480 0.000 0.000 0.331 123 M C -2.659 173.681 176.300 0.068 0.000 1.170 123 M CA -2.158 53.189 55.300 0.078 0.000 1.009 123 M CB 1.701 34.361 32.600 0.100 0.000 1.672 123 M HN 0.037 nan 8.290 nan 0.000 0.453 124 P HA 0.491 nan 4.420 nan 0.000 0.276 124 P C -1.157 176.160 177.300 0.028 0.000 1.261 124 P CA -0.393 62.728 63.100 0.035 0.000 0.800 124 P CB 0.754 32.461 31.700 0.011 0.000 1.066 125 R N -1.808 118.686 120.500 -0.011 0.000 2.716 125 R HA 0.536 4.876 4.340 0.000 0.000 0.271 125 R C -1.698 174.554 176.300 -0.081 0.000 1.028 125 R CA -1.037 55.054 56.100 -0.014 0.000 0.883 125 R CB 0.365 30.688 30.300 0.039 0.000 1.250 125 R HN 0.070 nan 8.270 nan 0.000 0.465 126 V N 1.936 121.808 119.914 -0.069 0.000 2.455 126 V HA 0.061 4.181 4.120 0.000 0.000 0.273 126 V C 0.140 176.220 176.094 -0.023 0.000 1.045 126 V CA -0.045 62.207 62.300 -0.080 0.000 0.976 126 V CB 0.785 32.596 31.823 -0.021 0.000 0.993 126 V HN 0.776 nan 8.190 nan 0.000 0.475 127 D N 3.279 123.666 120.400 -0.021 0.000 2.443 127 D HA 0.002 4.642 4.640 0.000 0.000 0.239 127 D C 1.425 177.712 176.300 -0.021 0.000 1.136 127 D CA 0.246 54.264 54.000 0.030 0.000 0.879 127 D CB 0.937 41.780 40.800 0.072 0.000 1.195 127 D HN 0.802 nan 8.370 nan 0.000 0.443 128 E N 2.495 122.624 120.200 -0.119 0.000 2.204 128 E HA -0.251 4.099 4.350 0.000 0.000 0.194 128 E C 0.747 177.255 176.600 -0.153 0.000 0.989 128 E CA 1.126 57.413 56.400 -0.188 0.000 0.824 128 E CB -0.066 29.452 29.700 -0.303 0.000 0.756 128 E HN 0.570 nan 8.360 nan 0.000 0.477 129 H N 0.590 119.698 119.070 0.063 0.000 2.439 129 H HA 0.071 4.627 4.556 0.000 0.000 0.299 129 H C 2.244 177.601 175.328 0.048 0.000 1.033 129 H CA 1.896 57.975 56.048 0.051 0.000 1.348 129 H CB -0.002 29.792 29.762 0.053 0.000 1.449 129 H HN 0.429 nan 8.280 nan 0.000 0.544 130 T N -2.818 111.830 114.554 0.156 0.000 3.037 130 T HA 0.230 4.580 4.350 0.000 0.000 0.251 130 T C 1.801 176.543 174.700 0.071 0.000 1.079 130 T CA 0.733 62.894 62.100 0.102 0.000 1.067 130 T CB 0.007 68.927 68.868 0.086 0.000 0.948 130 T HN 0.481 nan 8.240 nan 0.000 0.496 131 G N 1.760 110.596 108.800 0.060 0.000 2.166 131 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 131 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 131 G C -0.046 174.885 174.900 0.052 0.000 0.986 131 G CA 0.478 45.612 45.100 0.056 0.000 0.683 131 G HN 0.671 nan 8.290 nan 0.000 0.527 132 K N -0.487 119.921 120.400 0.013 0.000 2.144 132 K HA 0.572 4.892 4.320 0.000 0.000 0.270 132 K C 0.297 176.803 176.600 -0.157 0.000 1.005 132 K CA -1.070 55.201 56.287 -0.027 0.000 0.932 132 K CB 1.509 33.992 32.500 -0.029 0.000 1.021 132 K HN 0.100 nan 8.250 nan 0.000 0.462 133 L N 3.635 124.662 121.223 -0.327 0.000 2.462 133 L HA 0.098 4.438 4.340 0.000 0.000 0.272 133 L C -0.841 175.855 176.870 -0.291 0.000 1.166 133 L CA 1.008 55.563 54.840 -0.474 0.000 0.880 133 L CB 0.183 41.733 42.059 -0.849 0.000 1.142 133 L HN 0.518 nan 8.230 nan 0.000 0.473 134 M N 7.228 126.652 119.600 -0.293 0.000 2.321 134 M HA 0.423 4.903 4.480 0.000 0.000 0.315 134 M C -0.239 175.918 176.300 -0.239 0.000 1.052 134 M CA -0.526 54.556 55.300 -0.364 0.000 0.936 134 M CB 1.463 33.596 32.600 -0.778 0.000 1.639 134 M HN 0.586 nan 8.290 nan 0.000 0.433 135 I N -0.115 120.360 120.570 -0.159 0.000 2.918 135 I HA 0.410 4.580 4.170 0.000 0.000 0.316 135 I C 1.176 177.265 176.117 -0.047 0.000 1.001 135 I CA -0.782 60.482 61.300 -0.059 0.000 1.142 135 I CB 0.909 38.904 38.000 -0.008 0.000 1.356 135 I HN 0.699 nan 8.210 nan 0.000 0.524 136 M N 1.730 121.359 119.600 0.049 0.000 2.159 136 M HA -0.124 4.356 4.480 0.000 0.000 0.263 136 M C 1.710 178.083 176.300 0.121 0.000 1.063 136 M CA 1.922 57.304 55.300 0.137 0.000 1.110 136 M CB -0.768 31.912 32.600 0.134 0.000 1.374 136 M HN 0.784 nan 8.290 nan 0.000 0.411 137 E N 0.321 120.569 120.200 0.079 0.000 2.118 137 E HA -0.206 4.144 4.350 0.000 0.000 0.195 137 E C 1.703 178.336 176.600 0.054 0.000 0.992 137 E CA 1.660 58.112 56.400 0.087 0.000 0.804 137 E CB -0.375 29.373 29.700 0.080 0.000 0.741 137 E HN 0.561 nan 8.360 nan 0.000 0.458 138 D N -0.400 119.994 120.400 -0.010 0.000 2.097 138 D HA -0.154 4.486 4.640 0.000 0.000 0.195 138 D C 1.870 178.156 176.300 -0.022 0.000 0.989 138 D CA 1.077 55.041 54.000 -0.060 0.000 0.827 138 D CB -0.398 40.303 40.800 -0.164 0.000 0.966 138 D HN 0.340 nan 8.370 nan 0.000 0.456 139 Y N 0.950 121.260 120.300 0.017 0.000 2.145 139 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 139 Y C 2.664 178.561 175.900 -0.005 0.000 1.145 139 Y CA 0.343 58.451 58.100 0.015 0.000 1.148 139 Y CB -0.238 38.237 38.460 0.025 0.000 0.981 139 Y HN -0.189 nan 8.280 nan 0.000 0.507 140 V N 0.422 120.433 119.914 0.162 0.000 2.287 140 V HA -0.328 3.792 4.120 0.000 0.000 0.248 140 V C 1.885 177.927 176.094 -0.087 0.000 1.053 140 V CA 2.061 64.389 62.300 0.046 0.000 1.027 140 V CB -0.579 31.307 31.823 0.104 0.000 0.646 140 V HN 0.472 nan 8.190 nan 0.000 0.447 141 N N -0.014 118.652 118.700 -0.057 0.000 2.309 141 N HA -0.053 4.687 4.740 0.000 0.000 0.182 141 N C 1.820 177.274 175.510 -0.094 0.000 1.018 141 N CA 1.366 54.343 53.050 -0.121 0.000 0.876 141 N CB -0.273 38.188 38.487 -0.042 0.000 0.972 141 N HN 0.496 nan 8.380 nan 0.000 0.434 142 A N 0.179 122.985 122.820 -0.023 0.000 1.902 142 A HA -0.146 4.174 4.320 0.000 0.000 0.217 142 A C 2.617 180.187 177.584 -0.024 0.000 1.181 142 A CA 1.231 53.268 52.037 0.001 0.000 0.623 142 A CB -0.909 18.131 19.000 0.067 0.000 0.818 142 A HN 0.425 nan 8.150 nan 0.000 0.443 143 C N -1.485 117.795 119.300 -0.033 0.000 2.457 143 C HA 0.006 4.466 4.460 0.000 0.000 0.278 143 C C 2.739 177.635 174.990 -0.156 0.000 1.309 143 C CA 0.820 59.800 59.018 -0.063 0.000 1.735 143 C CB -1.075 26.651 27.740 -0.024 0.000 1.992 143 C HN 0.453 nan 8.230 nan 0.000 0.493 144 V N 1.684 121.431 119.914 -0.278 0.000 2.343 144 V HA -0.196 3.924 4.120 0.000 0.000 0.247 144 V C 2.671 178.620 176.094 -0.242 0.000 1.051 144 V CA 2.674 64.724 62.300 -0.416 0.000 1.036 144 V CB -1.108 30.206 31.823 -0.848 0.000 0.654 144 V HN 0.812 nan 8.190 nan 0.000 0.451 145 T N -2.284 112.169 114.554 -0.170 0.000 2.814 145 T HA -0.061 4.289 4.350 0.000 0.000 0.254 145 T C 1.717 176.378 174.700 -0.066 0.000 1.037 145 T CA 0.861 62.903 62.100 -0.097 0.000 1.143 145 T CB -0.257 68.571 68.868 -0.066 0.000 0.866 145 T HN 0.384 nan 8.240 nan 0.000 0.431 146 E N 1.547 121.714 120.200 -0.056 0.000 2.158 146 E HA 0.062 4.412 4.350 0.000 0.000 0.191 146 E C 2.331 178.906 176.600 -0.042 0.000 0.982 146 E CA 0.803 57.181 56.400 -0.036 0.000 0.823 146 E CB -0.115 29.572 29.700 -0.022 0.000 0.766 146 E HN 0.587 nan 8.360 nan 0.000 0.468 147 R N -0.772 119.695 120.500 -0.056 0.000 2.307 147 R HA 0.331 4.671 4.340 0.000 0.000 0.200 147 R C 1.823 178.084 176.300 -0.065 0.000 0.893 147 R CA 0.135 56.200 56.100 -0.057 0.000 1.042 147 R CB 0.325 30.590 30.300 -0.058 0.000 1.059 147 R HN 0.090 nan 8.270 nan 0.000 0.530 148 M N -0.494 119.059 119.600 -0.078 0.000 2.313 148 M HA 0.247 4.727 4.480 0.000 0.000 0.273 148 M C 0.618 176.890 176.300 -0.046 0.000 1.049 148 M CA 0.187 55.446 55.300 -0.068 0.000 1.004 148 M CB 1.443 33.986 32.600 -0.094 0.000 1.461 148 M HN 0.290 nan 8.290 nan 0.000 0.514 149 G N 2.351 111.124 108.800 -0.045 0.000 2.258 149 G HA2 -0.244 3.716 3.960 0.000 0.000 0.274 149 G HA3 -0.244 3.716 3.960 0.000 0.000 0.274 149 G C -0.136 174.754 174.900 -0.017 0.000 1.021 149 G CA 0.242 45.326 45.100 -0.027 0.000 0.798 149 G HN 0.412 nan 8.290 nan 0.000 0.507 150 L N -0.953 120.250 121.223 -0.032 0.000 2.352 150 L HA 0.623 4.963 4.340 0.000 0.000 0.269 150 L C 0.793 177.661 176.870 -0.004 0.000 1.034 150 L CA -1.202 53.637 54.840 -0.001 0.000 0.806 150 L CB 1.167 43.232 42.059 0.011 0.000 1.244 150 L HN 0.167 nan 8.230 nan 0.000 0.447 151 E N 1.608 121.835 120.200 0.045 0.000 2.413 151 E HA 0.012 4.362 4.350 0.000 0.000 0.263 151 E C -0.513 176.126 176.600 0.066 0.000 1.015 151 E CA -0.211 56.222 56.400 0.056 0.000 0.916 151 E CB 0.587 30.337 29.700 0.084 0.000 0.947 151 E HN 0.369 nan 8.360 nan 0.000 0.440 152 K N 3.092 123.519 120.400 0.044 0.000 2.524 152 K HA -0.041 4.279 4.320 0.000 0.000 0.279 152 K C -0.842 175.884 176.600 0.209 0.000 0.993 152 K CA -0.188 56.126 56.287 0.044 0.000 1.030 152 K CB 0.399 32.922 32.500 0.040 0.000 0.891 152 K HN 0.284 nan 8.250 nan 0.000 0.488 153 W N 2.317 123.635 121.300 0.030 0.000 2.216 153 W HA 0.236 4.896 4.660 0.000 0.000 0.326 153 W C 0.921 177.458 176.519 0.029 0.000 1.319 153 W CA -0.562 56.801 57.345 0.030 0.000 1.213 153 W CB 0.179 29.660 29.460 0.035 0.000 1.171 153 W HN 0.874 nan 8.180 nan 0.000 0.557 154 G N 1.875 110.812 108.800 0.229 0.000 2.287 154 G HA2 0.181 4.141 3.960 0.000 0.000 0.235 154 G HA3 0.181 4.141 3.960 0.000 0.000 0.235 154 G C 0.919 175.907 174.900 0.147 0.000 1.258 154 G CA 0.028 45.211 45.100 0.139 0.000 0.884 154 G HN 0.682 nan 8.290 nan 0.000 0.518 155 V N 0.268 120.256 119.914 0.123 0.000 2.759 155 V HA -0.038 4.082 4.120 0.000 0.000 0.256 155 V C 1.956 178.101 176.094 0.084 0.000 1.080 155 V CA 2.069 64.439 62.300 0.117 0.000 1.101 155 V CB -0.831 31.057 31.823 0.108 0.000 0.698 155 V HN 0.892 nan 8.190 nan 0.000 0.477 156 T N -1.573 113.013 114.554 0.054 0.000 3.182 156 T HA 0.313 4.663 4.350 0.000 0.000 0.277 156 T C 0.672 175.339 174.700 -0.055 0.000 1.013 156 T CA 0.335 62.425 62.100 -0.016 0.000 0.900 156 T CB -0.463 68.374 68.868 -0.051 0.000 1.098 156 T HN 0.810 nan 8.240 nan 0.000 0.543 157 S N 0.860 116.546 115.700 -0.024 0.000 2.576 157 S HA 0.124 4.594 4.470 0.000 0.000 0.272 157 S C 0.734 175.262 174.600 -0.121 0.000 1.352 157 S CA -0.383 57.770 58.200 -0.078 0.000 1.021 157 S CB 0.625 63.770 63.200 -0.092 0.000 0.887 157 S HN 0.176 nan 8.310 nan 0.000 0.542 158 D N 1.461 121.770 120.400 -0.152 0.000 2.149 158 D HA -0.116 4.524 4.640 0.000 0.000 0.198 158 D C 1.597 177.782 176.300 -0.193 0.000 0.990 158 D CA 1.217 55.128 54.000 -0.149 0.000 0.839 158 D CB -0.484 40.246 40.800 -0.117 0.000 0.948 158 D HN 0.564 nan 8.370 nan 0.000 0.460 159 N N 0.229 118.701 118.700 -0.381 0.000 2.104 159 N HA -0.151 4.589 4.740 0.000 0.000 0.190 159 N C 1.730 177.035 175.510 -0.342 0.000 1.024 159 N CA 0.734 53.375 53.050 -0.683 0.000 0.853 159 N CB -0.339 37.117 38.487 -1.719 0.000 1.008 159 N HN 0.170 nan 8.380 nan 0.000 0.424 160 M N 1.359 120.900 119.600 -0.098 0.000 2.099 160 M HA -0.026 4.454 4.480 0.000 0.000 0.262 160 M C 1.523 177.889 176.300 0.110 0.000 1.067 160 M CA 1.554 56.968 55.300 0.191 0.000 1.124 160 M CB -0.066 32.662 32.600 0.213 0.000 1.353 160 M HN -0.044 nan 8.290 nan 0.000 0.410 161 K N -0.226 120.187 120.400 0.022 0.000 2.097 161 K HA -0.138 4.182 4.320 0.000 0.000 0.205 161 K C 1.569 178.197 176.600 0.047 0.000 1.050 161 K CA 1.472 57.766 56.287 0.012 0.000 0.938 161 K CB -0.395 32.064 32.500 -0.067 0.000 0.718 161 K HN 0.371 nan 8.250 nan 0.000 0.442 162 D N 0.863 121.293 120.400 0.050 0.000 2.117 162 D HA -0.151 4.489 4.640 0.000 0.000 0.198 162 D C 1.833 178.207 176.300 0.123 0.000 0.982 162 D CA 1.140 55.204 54.000 0.106 0.000 0.828 162 D CB -0.090 40.767 40.800 0.095 0.000 0.967 162 D HN 0.030 nan 8.370 nan 0.000 0.464 163 M N 0.084 119.778 119.600 0.156 0.000 2.132 163 M HA -0.058 4.422 4.480 0.000 0.000 0.263 163 M C 1.680 178.080 176.300 0.167 0.000 1.065 163 M CA 0.895 56.331 55.300 0.226 0.000 1.122 163 M CB -0.278 32.551 32.600 0.381 0.000 1.365 163 M HN -0.088 nan 8.290 nan 0.000 0.411 164 L N -0.713 120.599 121.223 0.148 0.000 2.083 164 L HA -0.135 4.205 4.340 0.000 0.000 0.209 164 L C 2.381 179.300 176.870 0.083 0.000 1.083 164 L CA 1.574 56.482 54.840 0.114 0.000 0.752 164 L CB -1.144 40.980 42.059 0.109 0.000 0.899 164 L HN 0.287 nan 8.230 nan 0.000 0.433 165 S N -0.585 115.165 115.700 0.083 0.000 2.356 165 S HA -0.190 4.280 4.470 0.000 0.000 0.223 165 S C 1.869 176.490 174.600 0.034 0.000 1.032 165 S CA 1.409 59.650 58.200 0.068 0.000 1.005 165 S CB -0.506 62.753 63.200 0.099 0.000 0.867 165 S HN 0.342 nan 8.310 nan 0.000 0.449 166 L N 1.784 123.023 121.223 0.027 0.000 2.017 166 L HA -0.013 4.327 4.340 0.000 0.000 0.208 166 L C 1.928 178.746 176.870 -0.086 0.000 1.073 166 L CA 1.626 56.441 54.840 -0.041 0.000 0.745 166 L CB -0.537 41.492 42.059 -0.049 0.000 0.894 166 L HN 0.284 nan 8.230 nan 0.000 0.432 167 I N -1.463 119.082 120.570 -0.041 0.000 2.252 167 I HA -0.262 3.908 4.170 0.000 0.000 0.245 167 I C 2.648 178.746 176.117 -0.032 0.000 1.102 167 I CA 1.350 62.618 61.300 -0.053 0.000 1.385 167 I CB -0.470 37.539 38.000 0.014 0.000 1.064 167 I HN 0.296 nan 8.210 nan 0.000 0.414 168 S N 0.846 116.547 115.700 0.002 0.000 2.370 168 S HA -0.155 4.315 4.470 0.000 0.000 0.226 168 S C 2.088 176.680 174.600 -0.013 0.000 1.033 168 S CA 1.138 59.345 58.200 0.011 0.000 1.011 168 S CB -0.282 62.939 63.200 0.035 0.000 0.852 168 S HN 0.371 nan 8.310 nan 0.000 0.457 169 L N 1.272 122.477 121.223 -0.029 0.000 2.187 169 L HA -0.091 4.249 4.340 0.000 0.000 0.213 169 L C 1.855 178.690 176.870 -0.057 0.000 1.100 169 L CA 1.269 56.083 54.840 -0.044 0.000 0.765 169 L CB -0.482 41.545 42.059 -0.054 0.000 0.904 169 L HN 0.436 nan 8.230 nan 0.000 0.437 170 Q N -1.250 118.507 119.800 -0.072 0.000 2.482 170 Q HA 0.000 4.340 4.340 0.000 0.000 0.209 170 Q C 1.420 177.390 176.000 -0.050 0.000 0.961 170 Q CA 0.445 56.202 55.803 -0.077 0.000 0.945 170 Q CB 0.155 28.828 28.738 -0.109 0.000 1.012 170 Q HN 0.344 nan 8.270 nan 0.000 0.515 171 S N -0.008 115.671 115.700 -0.034 0.000 2.730 171 S HA 0.146 4.616 4.470 0.000 0.000 0.244 171 S C 0.485 175.072 174.600 -0.022 0.000 1.022 171 S CA -0.539 57.647 58.200 -0.022 0.000 1.014 171 S CB 0.774 63.970 63.200 -0.008 0.000 0.963 171 S HN 0.258 nan 8.310 nan 0.000 0.540 172 R N 1.417 121.899 120.500 -0.030 0.000 2.538 172 R HA 0.313 4.653 4.340 0.000 0.000 0.282 172 R C 1.353 177.630 176.300 -0.037 0.000 1.009 172 R CA 1.559 57.638 56.100 -0.034 0.000 1.063 172 R CB -0.213 30.063 30.300 -0.041 0.000 0.945 172 R HN 0.312 nan 8.270 nan 0.000 0.414 173 G N 3.368 112.143 108.800 -0.041 0.000 2.253 173 G HA2 -0.307 3.653 3.960 0.000 0.000 0.251 173 G HA3 -0.307 3.653 3.960 0.000 0.000 0.251 173 G C 0.202 175.084 174.900 -0.030 0.000 0.998 173 G CA 0.277 45.352 45.100 -0.042 0.000 0.621 173 G HN 0.539 nan 8.290 nan 0.000 0.524 174 M N 1.456 121.043 119.600 -0.022 0.000 2.242 174 M HA 0.568 5.048 4.480 0.000 0.000 0.344 174 M C 0.907 177.202 176.300 -0.008 0.000 1.140 174 M CA 0.194 55.486 55.300 -0.014 0.000 1.160 174 M CB 1.213 33.807 32.600 -0.010 0.000 1.491 174 M HN 0.468 nan 8.290 nan 0.000 0.459 175 A N 2.605 125.422 122.820 -0.005 0.000 2.450 175 A HA 0.379 4.699 4.320 0.000 0.000 0.255 175 A C 0.012 177.603 177.584 0.011 0.000 1.096 175 A CA -0.617 51.420 52.037 0.000 0.000 0.778 175 A CB 0.011 19.011 19.000 -0.001 0.000 1.031 175 A HN 0.666 nan 8.150 nan 0.000 0.494 176 V N 3.025 122.950 119.914 0.019 0.000 2.584 176 V HA -0.023 4.097 4.120 0.000 0.000 0.303 176 V C 0.588 176.702 176.094 0.033 0.000 1.035 176 V CA 1.032 63.351 62.300 0.032 0.000 1.172 176 V CB -0.048 31.800 31.823 0.042 0.000 0.896 176 V HN 0.919 nan 8.190 nan 0.000 0.486 177 N N 4.336 123.058 118.700 0.037 0.000 2.716 177 N HA 0.228 4.968 4.740 0.000 0.000 0.245 177 N C -1.090 174.444 175.510 0.041 0.000 1.495 177 N CA -0.241 52.830 53.050 0.035 0.000 0.759 177 N CB 1.172 39.672 38.487 0.022 0.000 1.261 177 N HN 0.342 nan 8.380 nan 0.000 0.515 178 V N 2.098 122.046 119.914 0.057 0.000 2.432 178 V HA 0.252 4.372 4.120 0.000 0.000 0.271 178 V C 0.717 176.838 176.094 0.045 0.000 1.046 178 V CA -0.638 61.700 62.300 0.063 0.000 0.945 178 V CB 0.960 32.840 31.823 0.095 0.000 0.992 178 V HN 0.352 nan 8.190 nan 0.000 0.471 179 K N 5.299 125.713 120.400 0.023 0.000 2.322 179 K HA 0.318 4.638 4.320 0.000 0.000 0.283 179 K C 0.694 177.269 176.600 -0.043 0.000 1.042 179 K CA -0.251 56.028 56.287 -0.013 0.000 0.958 179 K CB 0.560 33.056 32.500 -0.006 0.000 0.984 179 K HN 0.799 nan 8.250 nan 0.000 0.473 180 I N -0.238 120.237 120.570 -0.159 0.000 4.240 180 I HA 0.190 4.360 4.170 0.000 0.000 0.331 180 I C -0.281 175.616 176.117 -0.367 0.000 1.381 180 I CA -0.680 60.403 61.300 -0.361 0.000 1.136 180 I CB 0.219 37.689 38.000 -0.883 0.000 1.137 180 I HN 0.458 nan 8.210 nan 0.000 0.411 181 D N 1.429 121.699 120.400 -0.216 0.000 2.549 181 D HA 0.608 5.248 4.640 0.000 0.000 0.270 181 D C 0.881 177.145 176.300 -0.061 0.000 1.181 181 D CA 0.393 54.302 54.000 -0.152 0.000 1.070 181 D CB 0.553 41.274 40.800 -0.131 0.000 1.154 181 D HN 0.216 nan 8.370 nan 0.000 0.602 182 G N -0.218 108.559 108.800 -0.038 0.000 2.566 182 G HA2 -0.235 3.725 3.960 0.000 0.000 0.280 182 G HA3 -0.235 3.725 3.960 0.000 0.000 0.280 182 G C -1.625 173.292 174.900 0.028 0.000 1.225 182 G CA 0.218 45.315 45.100 -0.004 0.000 0.966 182 G HN 0.581 nan 8.290 nan 0.000 0.560 183 P HA 0.100 nan 4.420 nan 0.000 0.221 183 P C 1.893 179.320 177.300 0.212 0.000 1.145 183 P CA 2.611 65.775 63.100 0.108 0.000 0.795 183 P CB -0.251 31.513 31.700 0.107 0.000 0.775 184 A N -0.163 122.760 122.820 0.171 0.000 2.067 184 A HA 0.099 4.419 4.320 0.000 0.000 0.217 184 A C 2.251 180.001 177.584 0.276 0.000 1.156 184 A CA 1.287 53.472 52.037 0.248 0.000 0.683 184 A CB -1.265 17.806 19.000 0.118 0.000 0.808 184 A HN 0.180 nan 8.150 nan 0.000 0.455 185 A N 1.142 124.043 122.820 0.135 0.000 1.873 185 A HA -0.123 4.197 4.320 0.000 0.000 0.218 185 A C 0.380 178.090 177.584 0.210 0.000 1.193 185 A CA 2.005 54.110 52.037 0.113 0.000 0.629 185 A CB -1.632 17.372 19.000 0.007 0.000 0.826 185 A HN 0.496 nan 8.150 nan 0.000 0.447 186 P HA -0.143 nan 4.420 nan 0.000 0.217 186 P C 1.015 178.335 177.300 0.034 0.000 1.150 186 P CA 1.264 64.371 63.100 0.012 0.000 0.832 186 P CB -0.304 31.306 31.700 -0.149 0.000 0.787 187 Y N -1.890 118.492 120.300 0.136 0.000 2.181 187 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 187 Y C 2.794 178.828 175.900 0.223 0.000 1.146 187 Y CA 1.012 59.204 58.100 0.153 0.000 1.164 187 Y CB -1.214 37.323 38.460 0.129 0.000 0.982 187 Y HN -0.023 nan 8.280 nan 0.000 0.515 188 W N 1.563 122.995 121.300 0.221 0.000 2.358 188 W HA -0.181 4.479 4.660 0.000 0.000 0.303 188 W C 2.016 178.570 176.519 0.059 0.000 1.208 188 W CA 1.801 59.236 57.345 0.149 0.000 1.274 188 W CB -0.011 29.503 29.460 0.089 0.000 1.138 188 W HN -0.054 nan 8.180 nan 0.000 0.515 189 E N -0.898 119.473 120.200 0.285 0.000 2.150 189 E HA -0.250 4.100 4.350 0.000 0.000 0.193 189 E C 1.740 178.300 176.600 -0.067 0.000 0.985 189 E CA 1.508 57.934 56.400 0.043 0.000 0.814 189 E CB -0.735 29.056 29.700 0.152 0.000 0.752 189 E HN 0.452 nan 8.360 nan 0.000 0.466 190 H N 0.230 119.261 119.070 -0.065 0.000 2.321 190 H HA -0.046 4.510 4.556 0.000 0.000 0.300 190 H C 2.057 177.307 175.328 -0.131 0.000 1.087 190 H CA 1.913 57.921 56.048 -0.066 0.000 1.319 190 H CB -0.433 29.329 29.762 -0.001 0.000 1.379 190 H HN 0.207 nan 8.280 nan 0.000 0.501 191 G N 0.245 108.967 108.800 -0.129 0.000 2.418 191 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 191 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 191 G C 1.702 176.241 174.900 -0.602 0.000 1.158 191 G CA 0.813 45.765 45.100 -0.247 0.000 0.771 191 G HN 0.444 nan 8.290 nan 0.000 0.545 192 K N 0.564 120.282 120.400 -1.137 0.000 2.044 192 K HA -0.174 4.146 4.320 0.000 0.000 0.210 192 K C 2.298 178.592 176.600 -0.509 0.000 1.049 192 K CA 1.811 57.211 56.287 -1.478 0.000 0.927 192 K CB -0.272 31.406 32.500 -1.370 0.000 0.713 192 K HN 0.447 nan 8.250 nan 0.000 0.443 193 E N 0.458 120.446 120.200 -0.352 0.000 2.085 193 E HA -0.199 4.151 4.350 0.000 0.000 0.194 193 E C 2.037 178.554 176.600 -0.138 0.000 0.994 193 E CA 1.417 57.708 56.400 -0.181 0.000 0.801 193 E CB -0.095 29.502 29.700 -0.173 0.000 0.743 193 E HN 0.407 nan 8.360 nan 0.000 0.453 194 I N 0.097 120.560 120.570 -0.180 0.000 2.226 194 I HA -0.279 3.891 4.170 0.000 0.000 0.245 194 I C 2.247 178.332 176.117 -0.054 0.000 1.100 194 I CA 1.118 62.383 61.300 -0.059 0.000 1.374 194 I CB -0.317 37.608 38.000 -0.125 0.000 1.057 194 I HN 0.222 nan 8.210 nan 0.000 0.413 195 Y N 0.143 120.280 120.300 -0.272 0.000 2.274 195 Y HA -0.276 4.274 4.550 0.000 0.000 0.290 195 Y C 1.736 177.363 175.900 -0.456 0.000 1.145 195 Y CA 1.726 59.616 58.100 -0.350 0.000 1.203 195 Y CB -0.094 38.123 38.460 -0.405 0.000 0.984 195 Y HN 0.145 nan 8.280 nan 0.000 0.533 196 Y N -1.239 119.033 120.300 -0.047 0.000 2.458 196 Y HA 0.173 4.723 4.550 0.000 0.000 0.256 196 Y C 0.716 176.506 175.900 -0.184 0.000 1.159 196 Y CA -0.134 57.917 58.100 -0.080 0.000 1.261 196 Y CB 0.098 38.530 38.460 -0.046 0.000 1.119 196 Y HN -0.268 nan 8.280 nan 0.000 0.524 197 T N 2.442 116.871 114.554 -0.208 0.000 2.814 197 T HA 0.205 4.555 4.350 0.000 0.000 0.297 197 T C 0.307 174.643 174.700 -0.607 0.000 0.956 197 T CA -0.511 61.313 62.100 -0.459 0.000 1.123 197 T CB 0.326 68.768 68.868 -0.710 0.000 0.902 197 T HN 0.133 nan 8.240 nan 0.000 0.528 198 R N 3.449 123.704 120.500 -0.408 0.000 2.408 198 R HA 0.229 4.569 4.340 0.000 0.000 0.308 198 R C -0.547 175.609 176.300 -0.239 0.000 1.210 198 R CA -0.262 55.685 56.100 -0.255 0.000 1.115 198 R CB 0.118 30.341 30.300 -0.127 0.000 1.127 198 R HN 0.642 nan 8.270 nan 0.000 0.523 199 Y N 1.030 121.324 120.300 -0.010 0.000 2.314 199 Y HA 0.322 4.872 4.550 0.000 0.000 0.334 199 Y C 1.599 177.494 175.900 -0.008 0.000 1.266 199 Y CA 0.774 58.876 58.100 0.003 0.000 1.391 199 Y CB 1.055 39.535 38.460 0.033 0.000 1.306 199 Y HN 0.795 nan 8.280 nan 0.000 0.558 200 G N 1.122 110.035 108.800 0.188 0.000 2.782 200 G HA2 -0.306 3.654 3.960 0.000 0.000 0.228 200 G HA3 -0.306 3.654 3.960 0.000 0.000 0.228 200 G C 0.293 175.221 174.900 0.047 0.000 1.372 200 G CA 0.178 45.332 45.100 0.091 0.000 0.862 200 G HN 0.730 nan 8.290 nan 0.000 0.547 201 Q N -0.918 118.898 119.800 0.026 0.000 2.297 201 Q HA 0.141 4.481 4.340 0.000 0.000 0.204 201 Q C 2.523 178.529 176.000 0.010 0.000 0.962 201 Q CA 1.366 57.177 55.803 0.013 0.000 0.879 201 Q CB -0.163 28.579 28.738 0.006 0.000 0.947 201 Q HN 0.609 nan 8.270 nan 0.000 0.462 202 L N 0.426 121.658 121.223 0.014 0.000 2.478 202 L HA 0.026 4.366 4.340 0.000 0.000 0.223 202 L C -0.049 176.823 176.870 0.003 0.000 1.140 202 L CA 0.373 55.217 54.840 0.007 0.000 0.842 202 L CB -0.122 41.941 42.059 0.007 0.000 0.953 202 L HN 0.260 nan 8.230 nan 0.000 0.452 203 E N 0.774 120.979 120.200 0.010 0.000 2.230 203 E HA -0.215 4.135 4.350 0.000 0.000 0.206 203 E C -0.378 176.209 176.600 -0.021 0.000 1.309 203 E CA 0.352 56.747 56.400 -0.007 0.000 0.697 203 E CB -1.166 28.525 29.700 -0.015 0.000 1.146 203 E HN 0.442 nan 8.360 nan 0.000 0.363 204 M N 0.756 120.350 119.600 -0.010 0.000 2.326 204 M HA 0.291 4.771 4.480 0.000 0.000 0.306 204 M C 0.116 176.391 176.300 -0.042 0.000 1.054 204 M CA -0.635 54.646 55.300 -0.030 0.000 0.922 204 M CB 2.140 34.725 32.600 -0.026 0.000 1.632 204 M HN 0.160 nan 8.290 nan 0.000 0.436 205 S N 0.323 115.964 115.700 -0.099 0.000 2.654 205 S HA 0.314 4.784 4.470 0.000 0.000 0.283 205 S C 0.980 175.436 174.600 -0.241 0.000 1.180 205 S CA -0.927 57.171 58.200 -0.170 0.000 1.021 205 S CB 1.233 64.314 63.200 -0.198 0.000 1.018 205 S HN 0.917 nan 8.310 nan 0.000 0.532 206 C N 1.242 120.292 119.300 -0.416 0.000 2.375 206 C HA -0.144 4.316 4.460 0.000 0.000 0.274 206 C C 3.156 177.851 174.990 -0.491 0.000 1.190 206 C CA 1.375 60.029 59.018 -0.606 0.000 1.775 206 C CB -2.180 24.680 27.740 -1.467 0.000 2.067 206 C HN 1.012 nan 8.230 nan 0.000 0.463 207 A N 1.211 123.705 122.820 -0.544 0.000 1.933 207 A HA -0.173 4.147 4.320 0.000 0.000 0.218 207 A C 1.953 179.520 177.584 -0.028 0.000 1.175 207 A CA 1.850 53.807 52.037 -0.133 0.000 0.628 207 A CB -0.615 18.331 19.000 -0.088 0.000 0.814 207 A HN 0.675 nan 8.150 nan 0.000 0.444 208 N N -0.058 118.596 118.700 -0.076 0.000 2.094 208 N HA -0.170 4.570 4.740 0.000 0.000 0.191 208 N C 1.703 177.170 175.510 -0.071 0.000 1.023 208 N CA 1.867 54.888 53.050 -0.048 0.000 0.857 208 N CB -0.613 37.837 38.487 -0.062 0.000 1.013 208 N HN 0.578 nan 8.380 nan 0.000 0.426 209 C N -0.643 118.563 119.300 -0.157 0.000 2.564 209 C HA 0.093 4.553 4.460 0.000 0.000 0.281 209 C C 2.278 177.121 174.990 -0.246 0.000 1.314 209 C CA -0.015 58.844 59.018 -0.264 0.000 1.706 209 C CB -0.920 26.546 27.740 -0.457 0.000 2.109 209 C HN 0.509 nan 8.230 nan 0.000 0.502 210 H N -0.016 119.049 119.070 -0.008 0.000 2.551 210 H HA 0.070 4.626 4.556 0.000 0.000 0.266 210 H C 1.948 177.393 175.328 0.195 0.000 0.964 210 H CA 0.905 56.980 56.048 0.046 0.000 1.180 210 H CB 0.187 29.993 29.762 0.073 0.000 1.408 210 H HN 0.650 nan 8.280 nan 0.000 0.563 211 E N 0.214 120.602 120.200 0.314 0.000 2.207 211 E HA -0.050 4.300 4.350 0.000 0.000 0.197 211 E C 0.937 177.687 176.600 0.250 0.000 0.914 211 E CA 0.021 56.643 56.400 0.370 0.000 0.914 211 E CB 0.644 30.507 29.700 0.272 0.000 0.893 211 E HN 0.128 nan 8.360 nan 0.000 0.479 212 D N 0.534 121.020 120.400 0.143 0.000 2.269 212 D HA -0.032 4.608 4.640 0.000 0.000 0.208 212 D C 0.696 177.050 176.300 0.089 0.000 0.963 212 D CA 0.737 54.798 54.000 0.102 0.000 0.864 212 D CB 0.085 40.922 40.800 0.062 0.000 0.936 212 D HN 0.099 nan 8.370 nan 0.000 0.505 213 N N -0.054 118.688 118.700 0.069 0.000 2.241 213 N HA 0.181 4.921 4.740 0.000 0.000 0.238 213 N C -0.396 175.130 175.510 0.026 0.000 1.244 213 N CA -0.105 52.967 53.050 0.036 0.000 0.880 213 N CB 1.446 39.926 38.487 -0.011 0.000 1.179 213 N HN -0.052 nan 8.380 nan 0.000 0.513 214 A N 0.046 122.904 122.820 0.064 0.000 2.520 214 A HA 0.455 4.775 4.320 0.000 0.000 0.245 214 A C 1.438 179.071 177.584 0.082 0.000 1.072 214 A CA 1.138 53.175 52.037 0.001 0.000 0.761 214 A CB -0.215 18.816 19.000 0.052 0.000 1.004 214 A HN 0.453 nan 8.150 nan 0.000 0.499 215 G N 2.314 111.158 108.800 0.074 0.000 2.195 215 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 215 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 215 G C 0.225 175.282 174.900 0.262 0.000 0.984 215 G CA 0.231 45.482 45.100 0.251 0.000 0.633 215 G HN 0.806 nan 8.290 nan 0.000 0.525 216 N N 0.363 119.155 118.700 0.154 0.000 2.463 216 N HA 0.643 5.383 4.740 0.000 0.000 0.270 216 N C 0.496 176.101 175.510 0.157 0.000 1.205 216 N CA -0.218 52.913 53.050 0.135 0.000 0.974 216 N CB 0.382 38.909 38.487 0.067 0.000 1.197 216 N HN 0.063 nan 8.380 nan 0.000 0.504 217 M N 1.372 121.035 119.600 0.105 0.000 2.108 217 M HA 0.358 4.838 4.480 0.000 0.000 0.354 217 M C -0.090 176.226 176.300 0.027 0.000 1.229 217 M CA -0.313 55.031 55.300 0.073 0.000 1.081 217 M CB 0.148 32.769 32.600 0.034 0.000 1.606 217 M HN 0.410 nan 8.290 nan 0.000 0.467 218 I N 4.423 124.999 120.570 0.009 0.000 2.337 218 I HA 0.264 4.434 4.170 0.000 0.000 0.285 218 I C 0.773 176.881 176.117 -0.016 0.000 1.041 218 I CA 0.053 61.345 61.300 -0.014 0.000 1.199 218 I CB 0.107 38.084 38.000 -0.038 0.000 1.370 218 I HN 0.819 nan 8.210 nan 0.000 0.470 219 R N 4.821 125.313 120.500 -0.013 0.000 3.772 219 R HA -0.346 3.994 4.340 0.000 0.000 0.480 219 R C 1.109 177.398 176.300 -0.019 0.000 0.241 219 R CA 2.368 58.459 56.100 -0.015 0.000 1.508 219 R CB -1.455 28.834 30.300 -0.017 0.000 0.956 219 R HN 0.750 nan 8.270 nan 0.000 0.583 220 A N 0.440 123.241 122.820 -0.031 0.000 2.206 220 A HA 0.106 4.426 4.320 0.000 0.000 0.211 220 A C -0.285 177.266 177.584 -0.056 0.000 1.158 220 A CA 1.094 53.104 52.037 -0.044 0.000 0.761 220 A CB -0.234 18.733 19.000 -0.056 0.000 0.801 220 A HN 0.414 nan 8.150 nan 0.000 0.473 221 D N -0.192 120.183 120.400 -0.043 0.000 2.198 221 D HA 0.165 4.805 4.640 0.000 0.000 0.245 221 D C -0.703 175.636 176.300 0.064 0.000 1.079 221 D CA -0.019 53.963 54.000 -0.029 0.000 0.854 221 D CB 0.540 41.310 40.800 -0.051 0.000 1.148 221 D HN 0.471 nan 8.370 nan 0.000 0.456 222 H N 3.305 122.362 119.070 -0.021 0.000 2.705 222 H HA 0.236 4.792 4.556 0.000 0.000 0.291 222 H C -0.075 175.258 175.328 0.008 0.000 1.085 222 H CA -0.745 55.321 56.048 0.031 0.000 1.357 222 H CB 0.562 30.373 29.762 0.081 0.000 1.419 222 H HN 0.241 nan 8.280 nan 0.000 0.462 223 L N 5.183 126.349 121.223 -0.096 0.000 2.462 223 L HA -0.015 4.325 4.340 0.000 0.000 0.272 223 L C 0.962 177.431 176.870 -0.668 0.000 1.166 223 L CA -0.029 54.664 54.840 -0.245 0.000 0.880 223 L CB 0.800 42.756 42.059 -0.172 0.000 1.142 223 L HN 0.655 nan 8.230 nan 0.000 0.473 224 S N 2.250 117.506 115.700 -0.740 0.000 2.666 224 S HA 0.208 4.678 4.470 0.000 0.000 0.279 224 S C 0.510 174.790 174.600 -0.535 0.000 1.149 224 S CA -0.681 56.649 58.200 -1.449 0.000 1.020 224 S CB 0.931 63.657 63.200 -0.791 0.000 1.127 224 S HN 0.658 nan 8.310 nan 0.000 0.537 225 Q N -0.103 119.450 119.800 -0.413 0.000 2.444 225 Q HA 0.233 4.573 4.340 0.000 0.000 0.206 225 Q C 0.918 176.847 176.000 -0.117 0.000 0.948 225 Q CA 0.313 56.061 55.803 -0.092 0.000 0.946 225 Q CB -0.338 28.312 28.738 -0.146 0.000 1.027 225 Q HN 1.125 nan 8.270 nan 0.000 0.513 226 G N 1.731 110.315 108.800 -0.360 0.000 2.314 226 G HA2 -0.242 3.718 3.960 0.000 0.000 0.292 226 G HA3 -0.242 3.718 3.960 0.000 0.000 0.292 226 G C -0.138 174.659 174.900 -0.172 0.000 1.059 226 G CA -0.038 44.671 45.100 -0.652 0.000 0.982 226 G HN 0.187 nan 8.290 nan 0.000 0.505 227 Q N -0.872 118.915 119.800 -0.022 0.000 2.312 227 Q HA 0.556 4.896 4.340 0.000 0.000 0.236 227 Q C 1.691 177.786 176.000 0.159 0.000 0.965 227 Q CA 0.082 55.925 55.803 0.068 0.000 0.894 227 Q CB 1.089 29.884 28.738 0.095 0.000 1.225 227 Q HN 0.950 nan 8.270 nan 0.000 0.478 228 I N -1.903 118.756 120.570 0.150 0.000 3.947 228 I HA 0.157 4.327 4.170 0.000 0.000 0.327 228 I C 0.840 177.108 176.117 0.253 0.000 1.519 228 I CA -0.218 61.214 61.300 0.218 0.000 1.122 228 I CB -0.068 37.883 38.000 -0.081 0.000 1.146 228 I HN 0.491 nan 8.210 nan 0.000 0.442 229 N N 1.451 120.260 118.700 0.183 0.000 2.520 229 N HA -0.068 4.672 4.740 0.000 0.000 0.185 229 N C 1.649 177.238 175.510 0.131 0.000 1.068 229 N CA 1.240 54.369 53.050 0.131 0.000 0.911 229 N CB -0.198 38.344 38.487 0.092 0.000 0.961 229 N HN 0.407 nan 8.380 nan 0.000 0.446 230 G N -1.562 107.342 108.800 0.173 0.000 2.986 230 G HA2 0.157 4.117 3.960 0.000 0.000 0.213 230 G HA3 0.157 4.117 3.960 0.000 0.000 0.213 230 G C -0.215 174.694 174.900 0.015 0.000 1.156 230 G CA -0.480 44.662 45.100 0.070 0.000 0.763 230 G HN 0.145 nan 8.290 nan 0.000 0.547 231 F N 1.161 121.118 119.950 0.012 0.000 2.382 231 F HA 0.399 4.926 4.527 0.000 0.000 0.331 231 F C -1.785 174.016 175.800 0.002 0.000 1.121 231 F CA -2.352 55.646 58.000 -0.003 0.000 1.183 231 F CB 1.107 40.083 39.000 -0.040 0.000 1.207 231 F HN -0.152 nan 8.300 nan 0.000 0.555 232 P HA 0.143 nan 4.420 nan 0.000 0.271 232 P C -0.934 176.309 177.300 -0.094 0.000 1.218 232 P CA -0.113 63.052 63.100 0.109 0.000 0.780 232 P CB 0.595 32.345 31.700 0.083 0.000 0.901 233 T N 2.125 116.525 114.554 -0.257 0.000 2.824 233 T HA 0.260 4.610 4.350 0.000 0.000 0.282 233 T C -1.077 173.542 174.700 -0.135 0.000 0.993 233 T CA -0.242 61.650 62.100 -0.346 0.000 0.967 233 T CB 0.342 68.678 68.868 -0.887 0.000 0.960 233 T HN 0.185 nan 8.240 nan 0.000 0.441 234 Y N 3.843 124.055 120.300 -0.146 0.000 2.436 234 Y HA 0.353 4.903 4.550 0.000 0.000 0.343 234 Y C 0.567 176.409 175.900 -0.096 0.000 1.008 234 Y CA -0.424 57.615 58.100 -0.101 0.000 1.241 234 Y CB 0.365 38.810 38.460 -0.025 0.000 1.153 234 Y HN 0.420 nan 8.280 nan 0.000 0.521 235 R N 7.249 127.483 120.500 -0.443 0.000 2.229 235 R HA 0.211 4.551 4.340 0.000 0.000 0.328 235 R C 0.764 176.801 176.300 -0.438 0.000 1.009 235 R CA -0.434 55.484 56.100 -0.303 0.000 0.864 235 R CB 1.085 31.262 30.300 -0.205 0.000 1.085 235 R HN 0.921 nan 8.270 nan 0.000 0.453 236 L N 3.447 124.548 121.223 -0.203 0.000 2.131 236 L HA -0.236 4.104 4.340 0.000 0.000 0.210 236 L C 2.369 179.089 176.870 -0.250 0.000 1.092 236 L CA 1.625 56.380 54.840 -0.143 0.000 0.759 236 L CB -0.309 41.696 42.059 -0.089 0.000 0.903 236 L HN 0.599 nan 8.230 nan 0.000 0.435 237 K N -0.818 119.378 120.400 -0.339 0.000 2.148 237 K HA -0.148 4.172 4.320 0.000 0.000 0.204 237 K C 1.177 177.675 176.600 -0.169 0.000 1.050 237 K CA 1.654 57.779 56.287 -0.270 0.000 0.942 237 K CB -0.081 32.289 32.500 -0.217 0.000 0.724 237 K HN 0.165 nan 8.250 nan 0.000 0.446 238 D N 0.381 120.654 120.400 -0.212 0.000 2.327 238 D HA 0.042 4.682 4.640 0.000 0.000 0.205 238 D C -0.168 175.986 176.300 -0.244 0.000 0.989 238 D CA 0.585 54.465 54.000 -0.200 0.000 0.873 238 D CB 0.442 41.112 40.800 -0.217 0.000 0.955 238 D HN 0.172 nan 8.370 nan 0.000 0.515 239 S N -0.387 115.105 115.700 -0.348 0.000 3.641 239 S HA -0.059 4.411 4.470 0.000 0.000 0.346 239 S C 0.467 174.834 174.600 -0.389 0.000 1.074 239 S CA 0.616 58.642 58.200 -0.289 0.000 1.026 239 S CB -1.362 61.826 63.200 -0.020 0.000 0.908 239 S HN 0.588 nan 8.310 nan 0.000 0.479 240 G N -0.398 107.941 108.800 -0.769 0.000 2.646 240 G HA2 0.620 4.580 3.960 0.000 0.000 0.291 240 G HA3 0.620 4.580 3.960 0.000 0.000 0.291 240 G C -0.793 173.739 174.900 -0.614 0.000 1.445 240 G CA -1.037 43.689 45.100 -0.623 0.000 0.814 240 G HN 0.084 nan 8.290 nan 0.000 0.495 241 M N 0.493 119.775 119.600 -0.530 0.000 2.243 241 M HA 0.439 4.919 4.480 0.000 0.000 0.341 241 M C 0.009 176.166 176.300 -0.238 0.000 1.130 241 M CA -0.360 54.758 55.300 -0.304 0.000 1.162 241 M CB 0.886 33.329 32.600 -0.262 0.000 1.497 241 M HN 0.182 nan 8.290 nan 0.000 0.456 242 V N 1.355 121.192 119.914 -0.128 0.000 2.876 242 V HA 0.588 4.708 4.120 0.000 0.000 0.312 242 V C 0.200 176.379 176.094 0.142 0.000 1.085 242 V CA -0.910 61.375 62.300 -0.024 0.000 0.945 242 V CB 2.221 34.079 31.823 0.059 0.000 1.017 242 V HN 1.002 nan 8.190 nan 0.000 0.428 243 T N 0.623 115.254 114.554 0.129 0.000 2.927 243 T HA 0.644 4.995 4.350 0.000 0.000 0.281 243 T C 1.264 175.910 174.700 -0.091 0.000 0.998 243 T CA 0.119 62.295 62.100 0.125 0.000 1.019 243 T CB 1.818 70.695 68.868 0.015 0.000 1.061 243 T HN 0.899 nan 8.240 nan 0.000 0.518 244 A N 0.728 123.250 122.820 -0.497 0.000 1.908 244 A HA -0.132 4.188 4.320 0.000 0.000 0.218 244 A C 2.425 179.219 177.584 -1.316 0.000 1.181 244 A CA 1.346 52.622 52.037 -1.267 0.000 0.627 244 A CB -1.003 17.323 19.000 -1.123 0.000 0.818 244 A HN 0.809 nan 8.150 nan 0.000 0.445 245 Q N -1.016 118.377 119.800 -0.679 0.000 2.061 245 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 245 Q C 1.971 177.844 176.000 -0.212 0.000 0.984 245 Q CA 2.265 57.834 55.803 -0.390 0.000 0.846 245 Q CB -0.634 28.074 28.738 -0.051 0.000 0.902 245 Q HN 0.961 nan 8.270 nan 0.000 0.421 246 H N 0.157 119.111 119.070 -0.193 0.000 2.395 246 H HA -0.011 4.545 4.556 0.000 0.000 0.299 246 H C 2.105 177.392 175.328 -0.068 0.000 1.070 246 H CA 1.495 57.508 56.048 -0.058 0.000 1.356 246 H CB 0.233 29.980 29.762 -0.024 0.000 1.401 246 H HN -0.034 nan 8.280 nan 0.000 0.524 247 R N 0.050 120.493 120.500 -0.095 0.000 2.083 247 R HA -0.127 4.213 4.340 0.000 0.000 0.237 247 R C 2.148 178.417 176.300 -0.051 0.000 1.137 247 R CA 2.073 58.126 56.100 -0.079 0.000 0.951 247 R CB -0.889 29.344 30.300 -0.110 0.000 0.851 247 R HN 0.435 nan 8.270 nan 0.000 0.434 248 F N -0.830 118.930 119.950 -0.316 0.000 2.126 248 F HA -0.255 4.273 4.527 0.000 0.000 0.299 248 F C 2.310 177.956 175.800 -0.256 0.000 1.096 248 F CA 0.609 58.293 58.000 -0.526 0.000 1.255 248 F CB -0.344 37.897 39.000 -1.265 0.000 0.997 248 F HN -0.112 nan 8.300 nan 0.000 0.479 249 V N 0.311 120.311 119.914 0.144 0.000 2.282 249 V HA -0.236 3.884 4.120 0.000 0.000 0.249 249 V C 1.878 178.037 176.094 0.108 0.000 1.057 249 V CA 1.563 64.042 62.300 0.299 0.000 1.032 249 V CB -1.408 30.487 31.823 0.120 0.000 0.645 249 V HN 0.356 nan 8.190 nan 0.000 0.447 253 R N 1.003 121.535 120.500 0.054 0.000 2.117 253 R HA -0.220 4.120 4.340 0.000 0.000 0.243 253 R C 1.245 177.554 176.300 0.016 0.000 1.143 253 R CA 2.390 58.501 56.100 0.018 0.000 0.968 253 R CB -0.136 30.173 30.300 0.015 0.000 0.863 253 R HN 0.532 nan 8.270 nan 0.000 0.444 254 D N -0.230 120.184 120.400 0.024 0.000 2.349 254 D HA -0.050 4.590 4.640 0.000 0.000 0.224 254 D C 1.122 177.434 176.300 0.019 0.000 1.029 254 D CA 1.100 55.111 54.000 0.018 0.000 0.879 254 D CB 0.341 41.152 40.800 0.018 0.000 0.906 254 D HN 0.427 nan 8.370 nan 0.000 0.528 255 T N -1.797 112.776 114.554 0.033 0.000 3.252 255 T HA 0.051 4.401 4.350 0.000 0.000 0.250 255 T C 0.675 175.395 174.700 0.033 0.000 1.123 255 T CA -0.394 61.730 62.100 0.040 0.000 1.006 255 T CB -0.270 68.647 68.868 0.081 0.000 0.992 255 T HN 0.068 nan 8.240 nan 0.000 0.547 256 R N -0.149 120.363 120.500 0.019 0.000 3.201 256 R HA -0.067 4.273 4.340 0.000 0.000 0.254 256 R C -0.153 176.152 176.300 0.008 0.000 0.978 256 R CA 0.345 56.450 56.100 0.009 0.000 0.661 256 R CB -2.430 27.874 30.300 0.007 0.000 1.170 256 R HN 0.702 nan 8.270 nan 0.000 0.430 257 A N 0.469 123.288 122.820 -0.001 0.000 2.423 257 A HA 0.508 4.828 4.320 0.000 0.000 0.304 257 A C -0.387 177.152 177.584 -0.076 0.000 1.104 257 A CA -0.728 51.295 52.037 -0.024 0.000 0.757 257 A CB 1.400 20.396 19.000 -0.006 0.000 1.313 257 A HN 0.328 nan 8.150 nan 0.000 0.423 258 E N 0.949 121.073 120.200 -0.127 0.000 2.265 258 E HA 0.270 4.620 4.350 0.000 0.000 0.272 258 E C 0.181 176.587 176.600 -0.324 0.000 1.067 258 E CA 0.088 56.370 56.400 -0.197 0.000 0.900 258 E CB 0.462 30.030 29.700 -0.220 0.000 1.017 258 E HN 0.618 nan 8.360 nan 0.000 0.431 259 T N 3.056 117.464 114.554 -0.243 0.000 2.814 259 T HA 0.396 4.746 4.350 0.000 0.000 0.284 259 T C -0.482 173.975 174.700 -0.406 0.000 0.998 259 T CA -0.442 61.540 62.100 -0.196 0.000 0.935 259 T CB 0.291 69.168 68.868 0.014 0.000 1.167 259 T HN 0.323 nan 8.240 nan 0.000 0.545 260 F N 0.832 120.539 119.950 -0.406 0.000 2.497 260 F HA 0.549 5.076 4.527 0.000 0.000 0.331 260 F C 0.789 176.330 175.800 -0.431 0.000 1.060 260 F CA -1.098 56.513 58.000 -0.647 0.000 0.989 260 F CB 0.839 38.968 39.000 -1.452 0.000 1.245 260 F HN 0.176 nan 8.300 nan 0.000 0.486 261 K N 1.310 121.648 120.400 -0.103 0.000 2.298 261 K HA 0.435 4.755 4.320 0.000 0.000 0.280 261 K C -0.342 176.337 176.600 0.132 0.000 1.032 261 K CA -0.247 56.051 56.287 0.018 0.000 0.958 261 K CB 1.182 33.696 32.500 0.023 0.000 0.978 261 K HN 0.760 nan 8.250 nan 0.000 0.472 262 A N 1.551 124.510 122.820 0.231 0.000 2.548 262 A HA 0.347 4.667 4.320 0.000 0.000 0.247 262 A C 1.206 178.915 177.584 0.207 0.000 1.067 262 A CA 1.012 53.225 52.037 0.293 0.000 0.757 262 A CB -0.573 18.561 19.000 0.224 0.000 0.996 262 A HN 0.927 nan 8.150 nan 0.000 0.504 263 G N 1.872 110.809 108.800 0.228 0.000 2.179 263 G HA2 -0.207 3.754 3.960 0.000 0.000 0.260 263 G HA3 -0.207 3.754 3.960 0.000 0.000 0.260 263 G C 0.656 175.637 174.900 0.135 0.000 0.977 263 G CA 0.926 46.118 45.100 0.154 0.000 0.641 263 G HN 2.152 nan 8.290 nan 0.000 0.533 264 S N 0.038 115.822 115.700 0.140 0.000 2.580 264 S HA 0.387 4.857 4.470 0.000 0.000 0.266 264 S C 1.095 175.764 174.600 0.116 0.000 1.354 264 S CA 0.487 58.741 58.200 0.091 0.000 1.008 264 S CB 1.099 64.317 63.200 0.029 0.000 0.898 264 S HN 0.094 nan 8.310 nan 0.000 0.555 265 D N 0.829 121.292 120.400 0.106 0.000 2.117 265 D HA -0.076 4.564 4.640 0.000 0.000 0.197 265 D C 1.306 177.709 176.300 0.171 0.000 0.987 265 D CA 1.393 55.473 54.000 0.134 0.000 0.829 265 D CB -0.486 40.389 40.800 0.125 0.000 0.961 265 D HN 0.627 nan 8.370 nan 0.000 0.460 266 D N -0.551 119.927 120.400 0.130 0.000 2.144 266 D HA -0.049 4.591 4.640 0.000 0.000 0.200 266 D C 1.843 178.187 176.300 0.072 0.000 0.978 266 D CA 0.500 54.538 54.000 0.063 0.000 0.833 266 D CB -0.325 40.407 40.800 -0.114 0.000 0.961 266 D HN 0.279 nan 8.370 nan 0.000 0.470 267 F N 0.593 120.482 119.950 -0.100 0.000 2.456 267 F HA -0.005 4.522 4.527 0.000 0.000 0.298 267 F C 2.173 178.024 175.800 0.085 0.000 1.104 267 F CA 0.239 58.219 58.000 -0.032 0.000 1.435 267 F CB 0.293 39.335 39.000 0.069 0.000 1.078 267 F HN -0.099 nan 8.300 nan 0.000 0.546 268 K N 0.532 121.083 120.400 0.251 0.000 2.057 268 K HA -0.144 4.176 4.320 0.000 0.000 0.206 268 K C 2.251 178.940 176.600 0.149 0.000 1.050 268 K CA 1.175 57.557 56.287 0.159 0.000 0.935 268 K CB -0.311 32.246 32.500 0.095 0.000 0.715 268 K HN 0.141 nan 8.250 nan 0.000 0.439 269 A N 1.387 124.317 122.820 0.183 0.000 1.933 269 A HA -0.153 4.167 4.320 0.000 0.000 0.218 269 A C 2.081 179.740 177.584 0.125 0.000 1.175 269 A CA 1.116 53.275 52.037 0.204 0.000 0.628 269 A CB -0.459 18.718 19.000 0.295 0.000 0.814 269 A HN 0.220 nan 8.150 nan 0.000 0.444 270 L N 0.048 121.310 121.223 0.063 0.000 2.056 270 L HA -0.123 4.217 4.340 0.000 0.000 0.207 270 L C 2.257 179.131 176.870 0.006 0.000 1.078 270 L CA 2.602 57.401 54.840 -0.069 0.000 0.749 270 L CB -0.609 41.255 42.059 -0.326 0.000 0.901 270 L HN 0.602 nan 8.230 nan 0.000 0.433 271 E N -0.902 119.410 120.200 0.186 0.000 2.110 271 E HA -0.265 4.085 4.350 0.000 0.000 0.193 271 E C 2.194 178.886 176.600 0.154 0.000 0.988 271 E CA 1.351 57.919 56.400 0.280 0.000 0.804 271 E CB -0.212 29.624 29.700 0.227 0.000 0.745 271 E HN 0.440 nan 8.360 nan 0.000 0.458 272 L N 0.315 121.624 121.223 0.143 0.000 1.989 272 L HA -0.206 4.134 4.340 0.000 0.000 0.211 272 L C 2.235 179.218 176.870 0.187 0.000 1.071 272 L CA 2.013 56.951 54.840 0.163 0.000 0.749 272 L CB -0.964 41.211 42.059 0.193 0.000 0.890 272 L HN 0.268 nan 8.230 nan 0.000 0.431 273 Y N -0.622 119.674 120.300 -0.006 0.000 2.114 273 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 273 Y C 2.328 178.174 175.900 -0.089 0.000 1.143 273 Y CA 2.268 60.241 58.100 -0.211 0.000 1.135 273 Y CB -0.611 37.563 38.460 -0.476 0.000 0.980 273 Y HN 0.028 nan 8.280 nan 0.000 0.499 274 V N 0.516 120.326 119.914 -0.174 0.000 2.358 274 V HA -0.291 3.829 4.120 0.000 0.000 0.246 274 V C 2.699 178.748 176.094 -0.075 0.000 1.047 274 V CA 1.633 63.819 62.300 -0.190 0.000 1.035 274 V CB -1.641 30.182 31.823 0.000 0.000 0.658 274 V HN 0.567 nan 8.190 nan 0.000 0.452 275 A N 0.980 123.812 122.820 0.020 0.000 1.917 275 A HA -0.264 4.056 4.320 0.000 0.000 0.219 275 A C 2.545 180.170 177.584 0.067 0.000 1.182 275 A CA 2.568 54.639 52.037 0.056 0.000 0.633 275 A CB -0.842 18.205 19.000 0.078 0.000 0.819 275 A HN 0.711 nan 8.150 nan 0.000 0.448 276 S N -0.389 115.368 115.700 0.095 0.000 2.453 276 S HA -0.119 4.351 4.470 0.000 0.000 0.231 276 S C 1.819 176.579 174.600 0.266 0.000 1.005 276 S CA 0.952 59.285 58.200 0.222 0.000 0.949 276 S CB -0.445 62.984 63.200 0.381 0.000 0.774 276 S HN 0.623 nan 8.310 nan 0.000 0.510 277 R N 0.775 121.337 120.500 0.103 0.000 2.237 277 R HA 0.058 4.398 4.340 0.000 0.000 0.219 277 R C 2.019 178.321 176.300 0.003 0.000 1.080 277 R CA 0.985 57.094 56.100 0.016 0.000 0.995 277 R CB -0.484 29.741 30.300 -0.125 0.000 0.875 277 R HN 0.581 nan 8.270 nan 0.000 0.462 278 G N 0.202 109.020 108.800 0.031 0.000 3.337 278 G HA2 -0.033 3.927 3.960 0.000 0.000 0.246 278 G HA3 -0.033 3.927 3.960 0.000 0.000 0.246 278 G C -0.125 174.796 174.900 0.035 0.000 1.131 278 G CA -0.497 44.622 45.100 0.033 0.000 0.773 278 G HN 0.095 nan 8.290 nan 0.000 0.544 279 N N 1.213 119.943 118.700 0.051 0.000 2.359 279 N HA 0.277 5.017 4.740 0.000 0.000 0.261 279 N C 1.438 176.959 175.510 0.018 0.000 1.267 279 N CA 1.506 54.586 53.050 0.050 0.000 0.864 279 N CB 0.941 39.477 38.487 0.083 0.000 1.063 279 N HN 0.377 nan 8.380 nan 0.000 0.474 280 G N 1.331 110.140 108.800 0.014 0.000 2.279 280 G HA2 -0.246 3.714 3.960 0.000 0.000 0.223 280 G HA3 -0.246 3.714 3.960 0.000 0.000 0.223 280 G C 0.182 175.079 174.900 -0.005 0.000 1.015 280 G CA -0.276 44.823 45.100 -0.001 0.000 0.621 280 G HN 0.470 nan 8.290 nan 0.000 0.506 281 L N 2.055 123.280 121.223 0.003 0.000 2.467 281 L HA 0.465 4.805 4.340 0.000 0.000 0.270 281 L C 1.053 177.927 176.870 0.006 0.000 1.205 281 L CA -0.215 54.630 54.840 0.008 0.000 0.828 281 L CB 0.888 42.966 42.059 0.031 0.000 1.101 281 L HN 0.221 nan 8.230 nan 0.000 0.479 282 S N 0.631 116.327 115.700 -0.007 0.000 2.580 282 S HA 0.173 4.643 4.470 0.000 0.000 0.274 282 S C -0.115 174.482 174.600 -0.005 0.000 1.329 282 S CA -0.819 57.372 58.200 -0.016 0.000 1.036 282 S CB 1.375 64.549 63.200 -0.043 0.000 0.919 282 S HN 0.293 nan 8.310 nan 0.000 0.515 283 V N 3.450 123.364 119.914 -0.001 0.000 2.458 283 V HA -0.017 4.103 4.120 0.000 0.000 0.287 283 V C 1.382 177.466 176.094 -0.017 0.000 1.009 283 V CA 0.602 62.906 62.300 0.006 0.000 1.091 283 V CB -0.147 31.681 31.823 0.007 0.000 0.960 283 V HN 0.918 nan 8.190 nan 0.000 0.476 284 E N 3.657 123.847 120.200 -0.016 0.000 2.274 284 E HA 0.108 4.458 4.350 0.000 0.000 0.194 284 E C 1.684 178.258 176.600 -0.043 0.000 0.996 284 E CA 0.747 57.116 56.400 -0.051 0.000 0.840 284 E CB 0.140 29.809 29.700 -0.053 0.000 0.772 284 E HN 1.068 nan 8.360 nan 0.000 0.491 285 G N 0.783 109.573 108.800 -0.017 0.000 4.794 285 G HA2 -0.314 3.646 3.960 0.000 0.000 0.275 285 G HA3 -0.314 3.646 3.960 0.000 0.000 0.275 285 G C 0.059 174.958 174.900 -0.001 0.000 1.648 285 G CA 0.024 45.115 45.100 -0.014 0.000 1.154 285 G HN 0.491 nan 8.290 nan 0.000 0.680 286 V N -0.832 119.077 119.914 -0.009 0.000 2.569 286 V HA 0.839 4.959 4.120 0.000 0.000 0.301 286 V C 0.128 176.215 176.094 -0.012 0.000 1.044 286 V CA 0.332 62.631 62.300 -0.001 0.000 0.874 286 V CB 1.097 32.936 31.823 0.026 0.000 1.002 286 V HN 1.924 nan 8.190 nan 0.000 0.424 287 S N 3.705 119.384 115.700 -0.035 0.000 2.730 287 S HA 0.893 5.364 4.470 0.000 0.000 0.284 287 S C -0.389 174.223 174.600 0.019 0.000 1.153 287 S CA -0.758 57.431 58.200 -0.018 0.000 0.995 287 S CB 1.944 65.117 63.200 -0.045 0.000 1.058 287 S HN 1.138 nan 8.310 nan 0.000 0.552 288 V N 1.953 121.914 119.914 0.078 0.000 2.531 288 V HA 0.679 4.800 4.120 0.000 0.000 0.301 288 V C -0.216 175.945 176.094 0.112 0.000 1.034 288 V CA -0.737 61.637 62.300 0.122 0.000 0.865 288 V CB 1.363 33.264 31.823 0.130 0.000 0.995 288 V HN 0.883 nan 8.190 nan 0.000 0.424 289 R N 0.829 121.380 120.500 0.086 0.000 2.846 289 R HA 0.497 4.837 4.340 0.000 0.000 0.263 289 R C -0.625 175.736 176.300 0.101 0.000 1.080 289 R CA -1.042 55.109 56.100 0.086 0.000 0.961 289 R CB 1.626 31.951 30.300 0.040 0.000 1.231 289 R HN 0.908 nan 8.270 nan 0.000 0.465 290 H N 0.000 119.089 119.070 0.032 0.000 2.539 290 H HA 0.000 4.556 4.556 0.000 0.000 0.296 290 H CA 0.000 56.062 56.048 0.023 0.000 1.023 290 H CB 0.000 29.781 29.762 0.032 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496