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 3i3v_1_B DATA FIRST_RESID 40 DATA SEQUENCE DTLVVHTQLG TTAPGSPTYL AAVDRFREEN PGVKIKNLVN GDDLAQVYET DATA SEQUENCE SRLARKEADV VXVNLYDKTL AWTDVGATVD VKPYLDDWGL RGRVLPAALA DATA SEQUENCE DWTDDEGRVR AFPYFATNWP VAYNRALLDR AGVDAIPTTG DQLIAAARKL DATA SEQUENCE RAKGIAPVTV GGNDWTGQKL LAQIIQTFLS QDEARHVYST GDFGVRGARL DATA SEQUENCE GIEYFAHLRD AGVFADKAQG LTSDSXTTQF NTEEAAVQSA XSSALAKVPE DATA SEQUENCE KVAGHTEVGG WPLADGAAHD GPTVIRAYTL IGFWISPNGV RKIEQVEKFL DATA SEQUENCE RFXYRPDVVA RFVTESGRDX ALRTDAVSTG FPLVGAAQRL GSEVSQVLLP DATA SEQUENCE DVYVPPAAAQ PLITATSTSF TRGTSPARVR AALESAYRSV 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 0.000 176.285 176.300 -0.026 0.000 2.045 40 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 40 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 41 T N -1.023 113.513 114.554 -0.030 0.000 2.909 41 T HA 0.426 4.776 4.350 0.000 0.000 0.289 41 T C 0.419 175.089 174.700 -0.050 0.000 1.005 41 T CA -0.867 61.212 62.100 -0.036 0.000 1.084 41 T CB 1.479 70.326 68.868 -0.035 0.000 0.975 41 T HN 0.222 nan 8.240 nan 0.000 0.509 42 L N 4.260 125.443 121.223 -0.068 0.000 2.456 42 L HA 0.355 4.695 4.340 0.000 0.000 0.277 42 L C -0.789 175.997 176.870 -0.140 0.000 1.124 42 L CA -0.377 54.394 54.840 -0.115 0.000 0.880 42 L CB 0.379 42.334 42.059 -0.173 0.000 1.192 42 L HN 0.618 nan 8.230 nan 0.000 0.463 43 V N 6.209 126.061 119.914 -0.102 0.000 2.394 43 V HA 0.321 4.441 4.120 0.000 0.000 0.282 43 V C 0.087 176.144 176.094 -0.062 0.000 1.031 43 V CA -0.619 61.634 62.300 -0.079 0.000 0.881 43 V CB 1.750 33.544 31.823 -0.048 0.000 0.982 43 V HN 0.469 nan 8.190 nan 0.000 0.451 44 V N 4.347 124.229 119.914 -0.053 0.000 2.384 44 V HA 0.356 4.476 4.120 0.000 0.000 0.287 44 V C -0.194 175.981 176.094 0.136 0.000 1.020 44 V CA -0.627 61.690 62.300 0.027 0.000 0.850 44 V CB 1.290 33.109 31.823 -0.008 0.000 0.987 44 V HN 0.911 nan 8.190 nan 0.000 0.436 45 H N 3.000 122.110 119.070 0.066 0.000 2.640 45 H HA 0.544 5.100 4.556 0.000 0.000 0.297 45 H C -0.144 175.212 175.328 0.046 0.000 1.073 45 H CA 0.015 56.107 56.048 0.074 0.000 1.305 45 H CB 0.967 30.803 29.762 0.123 0.000 1.404 45 H HN 0.744 nan 8.280 nan 0.000 0.459 46 T N 2.718 117.382 114.554 0.184 0.000 2.896 46 T HA 0.112 4.462 4.350 0.000 0.000 0.297 46 T C 0.505 175.195 174.700 -0.016 0.000 1.108 46 T CA -0.634 61.465 62.100 0.000 0.000 1.004 46 T CB 2.219 71.022 68.868 -0.108 0.000 1.159 46 T HN 0.774 nan 8.240 nan 0.000 0.499 47 Q N 1.308 121.054 119.800 -0.090 0.000 2.360 47 Q HA 0.342 4.682 4.340 0.000 0.000 0.202 47 Q C 0.031 176.007 176.000 -0.039 0.000 0.915 47 Q CA 0.221 55.988 55.803 -0.060 0.000 0.943 47 Q CB 0.224 28.911 28.738 -0.085 0.000 1.064 47 Q HN 0.498 nan 8.270 nan 0.000 0.511 48 L N -0.994 120.178 121.223 -0.085 0.000 2.343 48 L HA 0.545 4.885 4.340 0.000 0.000 0.275 48 L C 0.869 177.806 176.870 0.111 0.000 1.056 48 L CA -0.143 54.690 54.840 -0.011 0.000 0.804 48 L CB 1.490 43.470 42.059 -0.132 0.000 1.203 48 L HN 0.204 nan 8.230 nan 0.000 0.440 49 G N 0.417 109.334 108.800 0.195 0.000 3.033 49 G HA2 -0.184 3.776 3.960 0.000 0.000 0.208 49 G HA3 -0.184 3.776 3.960 0.000 0.000 0.208 49 G C 0.412 175.403 174.900 0.152 0.000 1.006 49 G CA 0.410 45.645 45.100 0.225 0.000 0.808 49 G HN 0.673 nan 8.290 nan 0.000 0.499 50 T N -2.394 112.229 114.554 0.115 0.000 3.216 50 T HA 0.331 4.681 4.350 0.000 0.000 0.167 50 T C 2.147 176.892 174.700 0.075 0.000 0.905 50 T CA 2.318 64.469 62.100 0.086 0.000 1.042 50 T CB -0.111 68.796 68.868 0.064 0.000 1.787 50 T HN 0.713 nan 8.240 nan 0.000 0.355 51 T N 0.301 114.888 114.554 0.054 0.000 3.057 51 T HA 0.550 4.900 4.350 0.000 0.000 0.254 51 T C 0.986 175.709 174.700 0.037 0.000 1.094 51 T CA 0.215 62.339 62.100 0.040 0.000 1.088 51 T CB -0.620 68.260 68.868 0.021 0.000 0.934 51 T HN 0.769 nan 8.240 nan 0.000 0.497 52 A N 3.186 126.033 122.820 0.045 0.000 2.477 52 A HA 0.517 4.837 4.320 0.000 0.000 0.246 52 A C -2.374 175.260 177.584 0.083 0.000 1.078 52 A CA -1.310 50.753 52.037 0.044 0.000 0.770 52 A CB -0.318 18.705 19.000 0.040 0.000 1.011 52 A HN 0.270 nan 8.150 nan 0.000 0.494 53 P HA 0.241 nan 4.420 nan 0.000 0.264 53 P C 1.049 178.450 177.300 0.168 0.000 1.183 53 P CA 1.873 65.007 63.100 0.057 0.000 0.763 53 P CB 0.617 32.303 31.700 -0.023 0.000 0.807 54 G N 1.982 110.887 108.800 0.176 0.000 2.175 54 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 54 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 54 G C 1.502 176.687 174.900 0.475 0.000 0.982 54 G CA 0.457 45.786 45.100 0.381 0.000 0.641 54 G HN 0.448 nan 8.290 nan 0.000 0.527 55 S N 1.397 117.289 115.700 0.320 0.000 2.359 55 S HA -0.050 4.420 4.470 0.000 0.000 0.224 55 S C 0.364 175.136 174.600 0.286 0.000 1.035 55 S CA 1.993 60.381 58.200 0.313 0.000 1.018 55 S CB -0.634 62.689 63.200 0.205 0.000 0.876 55 S HN 0.539 nan 8.310 nan 0.000 0.448 56 P HA -0.044 nan 4.420 nan 0.000 0.214 56 P C 1.486 178.849 177.300 0.105 0.000 1.163 56 P CA 1.367 64.546 63.100 0.131 0.000 0.883 56 P CB -0.267 31.491 31.700 0.096 0.000 0.788 57 T N -1.591 113.007 114.554 0.073 0.000 2.788 57 T HA -0.215 4.135 4.350 0.000 0.000 0.268 57 T C 1.650 176.304 174.700 -0.077 0.000 1.044 57 T CA 1.222 63.244 62.100 -0.131 0.000 1.139 57 T CB -1.089 67.535 68.868 -0.406 0.000 0.867 57 T HN 0.089 nan 8.240 nan 0.000 0.454 58 Y N 1.859 122.275 120.300 0.194 0.000 2.181 58 Y HA -0.049 4.501 4.550 0.000 0.000 0.288 58 Y C 1.944 178.003 175.900 0.266 0.000 1.146 58 Y CA 0.957 59.301 58.100 0.406 0.000 1.164 58 Y CB -0.571 38.178 38.460 0.482 0.000 0.982 58 Y HN 0.135 nan 8.280 nan 0.000 0.515 59 L N -0.416 120.841 121.223 0.056 0.000 2.083 59 L HA -0.194 4.146 4.340 0.000 0.000 0.209 59 L C 2.764 179.609 176.870 -0.041 0.000 1.083 59 L CA 1.107 55.926 54.840 -0.035 0.000 0.752 59 L CB -1.015 41.092 42.059 0.079 0.000 0.899 59 L HN 0.329 nan 8.230 nan 0.000 0.433 60 A N 0.091 122.907 122.820 -0.006 0.000 1.933 60 A HA -0.138 4.182 4.320 0.000 0.000 0.218 60 A C 2.537 180.146 177.584 0.041 0.000 1.175 60 A CA 1.644 53.685 52.037 0.007 0.000 0.628 60 A CB -0.564 18.430 19.000 -0.009 0.000 0.814 60 A HN 0.399 nan 8.150 nan 0.000 0.444 61 A N -0.541 122.303 122.820 0.040 0.000 1.898 61 A HA 0.013 4.333 4.320 0.000 0.000 0.216 61 A C 2.203 179.925 177.584 0.230 0.000 1.181 61 A CA 1.706 53.881 52.037 0.230 0.000 0.620 61 A CB -0.923 18.245 19.000 0.280 0.000 0.819 61 A HN 0.383 nan 8.150 nan 0.000 0.442 62 V N 0.805 120.712 119.914 -0.012 0.000 2.407 62 V HA -0.237 3.883 4.120 0.000 0.000 0.248 62 V C 2.007 178.139 176.094 0.062 0.000 1.055 62 V CA 2.305 64.606 62.300 0.002 0.000 1.049 62 V CB -0.763 30.968 31.823 -0.154 0.000 0.662 62 V HN 0.508 nan 8.190 nan 0.000 0.455 63 D N -0.741 119.678 120.400 0.032 0.000 2.183 63 D HA -0.083 4.557 4.640 0.000 0.000 0.203 63 D C 2.348 178.664 176.300 0.027 0.000 0.969 63 D CA 0.533 54.549 54.000 0.026 0.000 0.842 63 D CB -0.261 40.549 40.800 0.018 0.000 0.957 63 D HN 0.146 nan 8.370 nan 0.000 0.484 64 R N 0.395 120.942 120.500 0.079 0.000 2.070 64 R HA -0.098 4.242 4.340 0.000 0.000 0.233 64 R C 2.151 178.429 176.300 -0.037 0.000 1.137 64 R CA 0.579 56.742 56.100 0.105 0.000 0.945 64 R CB -1.173 29.310 30.300 0.304 0.000 0.845 64 R HN 0.210 nan 8.270 nan 0.000 0.430 65 F N 1.625 121.341 119.950 -0.391 0.000 2.147 65 F HA -0.254 4.273 4.527 0.000 0.000 0.301 65 F C 2.270 177.851 175.800 -0.366 0.000 1.084 65 F CA 1.824 59.354 58.000 -0.783 0.000 1.268 65 F CB -0.086 38.440 39.000 -0.790 0.000 1.009 65 F HN -0.022 nan 8.300 nan 0.000 0.486 66 R N 0.045 120.405 120.500 -0.234 0.000 2.090 66 R HA -0.096 4.245 4.340 0.000 0.000 0.228 66 R C 2.186 178.346 176.300 -0.233 0.000 1.110 66 R CA 1.534 57.486 56.100 -0.246 0.000 0.973 66 R CB -0.382 29.868 30.300 -0.085 0.000 0.869 66 R HN 0.397 nan 8.270 nan 0.000 0.440 67 E N 0.565 120.670 120.200 -0.157 0.000 2.077 67 E HA -0.215 4.135 4.350 0.000 0.000 0.193 67 E C 1.796 178.306 176.600 -0.151 0.000 0.989 67 E CA 1.162 57.493 56.400 -0.115 0.000 0.800 67 E CB 0.019 29.685 29.700 -0.057 0.000 0.746 67 E HN 0.404 nan 8.360 nan 0.000 0.452 68 E N 0.421 120.498 120.200 -0.206 0.000 2.150 68 E HA -0.096 4.254 4.350 0.000 0.000 0.193 68 E C 0.083 176.513 176.600 -0.284 0.000 0.985 68 E CA 0.712 56.987 56.400 -0.208 0.000 0.814 68 E CB 0.077 29.662 29.700 -0.192 0.000 0.752 68 E HN 0.149 nan 8.360 nan 0.000 0.466 69 N N 0.135 118.574 118.700 -0.436 0.000 2.813 69 N HA 0.113 4.853 4.740 0.000 0.000 0.282 69 N C -2.297 173.031 175.510 -0.303 0.000 1.748 69 N CA -1.001 51.802 53.050 -0.412 0.000 0.860 69 N CB 1.311 39.403 38.487 -0.658 0.000 1.204 69 N HN -0.100 nan 8.380 nan 0.000 0.490 70 P HA -0.259 nan 4.420 nan 0.000 0.222 70 P C 1.514 178.740 177.300 -0.123 0.000 1.157 70 P CA 1.573 64.589 63.100 -0.140 0.000 0.905 70 P CB 0.201 31.840 31.700 -0.102 0.000 0.792 71 G N -1.426 107.303 108.800 -0.118 0.000 2.511 71 G HA2 -0.053 3.907 3.960 0.000 0.000 0.217 71 G HA3 -0.053 3.907 3.960 0.000 0.000 0.217 71 G C 0.322 175.169 174.900 -0.090 0.000 1.133 71 G CA 0.010 45.056 45.100 -0.091 0.000 0.792 71 G HN 0.198 nan 8.290 nan 0.000 0.539 72 V N 1.725 121.562 119.914 -0.128 0.000 2.529 72 V HA 0.154 4.274 4.120 0.000 0.000 0.292 72 V C 0.007 176.073 176.094 -0.046 0.000 1.028 72 V CA -0.108 62.138 62.300 -0.090 0.000 1.074 72 V CB 1.118 32.860 31.823 -0.135 0.000 0.958 72 V HN 0.048 nan 8.190 nan 0.000 0.481 73 K N 5.443 125.831 120.400 -0.020 0.000 2.240 73 K HA 0.583 4.903 4.320 0.000 0.000 0.271 73 K C -0.686 175.909 176.600 -0.007 0.000 1.018 73 K CA -0.283 55.995 56.287 -0.016 0.000 0.874 73 K CB 1.928 34.413 32.500 -0.025 0.000 1.098 73 K HN 0.685 nan 8.250 nan 0.000 0.458 74 I N 1.528 122.097 120.570 -0.003 0.000 2.608 74 I HA 0.365 4.536 4.170 0.000 0.000 0.295 74 I C -1.136 174.952 176.117 -0.048 0.000 1.049 74 I CA -0.655 60.614 61.300 -0.051 0.000 1.063 74 I CB 1.712 39.685 38.000 -0.045 0.000 1.248 74 I HN 0.392 nan 8.210 nan 0.000 0.424 75 K N 5.873 126.231 120.400 -0.070 0.000 2.464 75 K HA 0.465 4.785 4.320 0.000 0.000 0.253 75 K C -1.542 175.046 176.600 -0.020 0.000 0.933 75 K CA -0.749 55.518 56.287 -0.033 0.000 0.801 75 K CB 1.679 34.160 32.500 -0.033 0.000 1.271 75 K HN 0.588 nan 8.250 nan 0.000 0.430 76 N N 3.167 121.886 118.700 0.031 0.000 2.361 76 N HA 0.387 5.127 4.740 0.000 0.000 0.302 76 N C -1.425 174.125 175.510 0.066 0.000 1.074 76 N CA -0.590 52.511 53.050 0.085 0.000 0.850 76 N CB 1.383 39.980 38.487 0.183 0.000 1.228 76 N HN 0.291 nan 8.380 nan 0.000 0.491 77 L N 2.577 123.844 121.223 0.074 0.000 2.316 77 L HA 0.404 4.744 4.340 0.000 0.000 0.280 77 L C -0.526 176.445 176.870 0.168 0.000 1.006 77 L CA -0.803 54.062 54.840 0.041 0.000 0.836 77 L CB 1.383 43.351 42.059 -0.153 0.000 1.221 77 L HN 0.202 nan 8.230 nan 0.000 0.418 78 V N 4.796 124.792 119.914 0.138 0.000 2.439 78 V HA 0.588 4.708 4.120 0.000 0.000 0.282 78 V C 0.028 176.209 176.094 0.145 0.000 1.039 78 V CA -0.633 61.753 62.300 0.145 0.000 0.913 78 V CB 1.442 33.330 31.823 0.109 0.000 0.983 78 V HN 0.736 nan 8.190 nan 0.000 0.460 79 N N 2.237 121.017 118.700 0.133 0.000 2.396 79 N HA 0.545 5.285 4.740 0.000 0.000 0.275 79 N C 0.228 175.753 175.510 0.026 0.000 1.218 79 N CA -0.058 53.051 53.050 0.099 0.000 0.812 79 N CB 2.807 41.390 38.487 0.159 0.000 1.592 79 N HN 0.659 nan 8.380 nan 0.000 0.480 80 G N -0.004 108.800 108.800 0.008 0.000 3.411 80 G HA2 0.024 3.984 3.960 0.000 0.000 0.186 80 G HA3 0.024 3.984 3.960 0.000 0.000 0.186 80 G C 0.385 175.247 174.900 -0.064 0.000 1.766 80 G CA 0.170 45.251 45.100 -0.031 0.000 0.971 80 G HN 0.505 nan 8.290 nan 0.000 0.590 81 D N 1.197 121.550 120.400 -0.078 0.000 2.309 81 D HA -0.080 4.560 4.640 0.000 0.000 0.212 81 D C 1.230 177.496 176.300 -0.056 0.000 0.968 81 D CA 1.144 55.076 54.000 -0.114 0.000 0.882 81 D CB 0.010 40.742 40.800 -0.113 0.000 0.918 81 D HN 0.493 nan 8.370 nan 0.000 0.503 82 D N 0.197 120.591 120.400 -0.011 0.000 2.427 82 D HA -0.027 4.614 4.640 0.000 0.000 0.224 82 D C 1.817 178.150 176.300 0.056 0.000 1.157 82 D CA -0.279 53.741 54.000 0.033 0.000 0.828 82 D CB -0.342 40.481 40.800 0.038 0.000 0.974 82 D HN 0.201 nan 8.370 nan 0.000 0.498 83 L N 0.662 121.894 121.223 0.015 0.000 2.017 83 L HA -0.079 4.261 4.340 0.000 0.000 0.208 83 L C 2.363 179.263 176.870 0.050 0.000 1.073 83 L CA 1.682 56.496 54.840 -0.044 0.000 0.745 83 L CB -0.248 41.712 42.059 -0.164 0.000 0.894 83 L HN 0.092 nan 8.230 nan 0.000 0.432 84 A N -0.579 122.328 122.820 0.146 0.000 1.908 84 A HA -0.297 4.023 4.320 0.000 0.000 0.218 84 A C 2.078 179.874 177.584 0.354 0.000 1.181 84 A CA 2.046 54.307 52.037 0.373 0.000 0.627 84 A CB -0.599 18.516 19.000 0.191 0.000 0.818 84 A HN 0.609 nan 8.150 nan 0.000 0.445 85 Q N -0.578 119.346 119.800 0.206 0.000 2.079 85 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 85 Q C 2.087 178.170 176.000 0.137 0.000 0.974 85 Q CA 1.695 57.588 55.803 0.150 0.000 0.840 85 Q CB -0.529 28.270 28.738 0.101 0.000 0.898 85 Q HN 0.445 nan 8.270 nan 0.000 0.430 86 V N -0.182 119.830 119.914 0.163 0.000 2.427 86 V HA -0.246 3.874 4.120 0.000 0.000 0.248 86 V C 1.830 178.067 176.094 0.237 0.000 1.051 86 V CA 1.717 64.132 62.300 0.192 0.000 1.048 86 V CB -0.599 31.388 31.823 0.273 0.000 0.666 86 V HN 0.395 nan 8.190 nan 0.000 0.456 87 Y N 1.478 121.878 120.300 0.168 0.000 2.181 87 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 87 Y C 2.507 178.364 175.900 -0.070 0.000 1.146 87 Y CA 1.996 60.148 58.100 0.086 0.000 1.164 87 Y CB -0.186 38.232 38.460 -0.069 0.000 0.982 87 Y HN 0.365 nan 8.280 nan 0.000 0.515 88 E N -0.874 119.258 120.200 -0.113 0.000 2.110 88 E HA -0.182 4.168 4.350 0.000 0.000 0.193 88 E C 2.041 178.516 176.600 -0.209 0.000 0.988 88 E CA 1.781 58.050 56.400 -0.218 0.000 0.804 88 E CB -0.275 29.425 29.700 -0.000 0.000 0.745 88 E HN 0.455 nan 8.360 nan 0.000 0.458 89 T N 0.856 115.344 114.554 -0.109 0.000 2.777 89 T HA -0.156 4.194 4.350 0.000 0.000 0.266 89 T C 2.227 176.846 174.700 -0.136 0.000 1.040 89 T CA 1.571 63.617 62.100 -0.090 0.000 1.141 89 T CB -0.243 68.605 68.868 -0.034 0.000 0.868 89 T HN 0.265 nan 8.240 nan 0.000 0.444 90 S N 1.694 117.289 115.700 -0.174 0.000 2.423 90 S HA -0.076 4.394 4.470 0.000 0.000 0.231 90 S C 2.037 176.479 174.600 -0.263 0.000 1.014 90 S CA 0.833 58.920 58.200 -0.189 0.000 0.965 90 S CB -0.286 62.811 63.200 -0.172 0.000 0.785 90 S HN 0.255 nan 8.310 nan 0.000 0.495 91 R N 1.670 121.919 120.500 -0.418 0.000 2.075 91 R HA 0.200 4.540 4.340 0.000 0.000 0.232 91 R C 2.080 178.237 176.300 -0.239 0.000 1.126 91 R CA 1.512 57.356 56.100 -0.427 0.000 0.963 91 R CB -1.257 28.649 30.300 -0.656 0.000 0.858 91 R HN 0.532 nan 8.270 nan 0.000 0.435 92 L N -0.156 120.950 121.223 -0.195 0.000 2.275 92 L HA 0.054 4.394 4.340 0.000 0.000 0.215 92 L C 1.894 178.705 176.870 -0.098 0.000 1.119 92 L CA 1.093 55.860 54.840 -0.122 0.000 0.790 92 L CB -0.289 41.712 42.059 -0.096 0.000 0.919 92 L HN 0.276 nan 8.230 nan 0.000 0.443 93 A N -0.906 121.849 122.820 -0.109 0.000 2.308 93 A HA 0.114 4.434 4.320 0.000 0.000 0.217 93 A C 1.220 178.754 177.584 -0.083 0.000 1.216 93 A CA -0.314 51.673 52.037 -0.083 0.000 0.864 93 A CB -0.164 18.790 19.000 -0.077 0.000 0.902 93 A HN 0.344 nan 8.150 nan 0.000 0.499 94 R N -1.717 118.723 120.500 -0.101 0.000 3.416 94 R HA -0.195 4.145 4.340 0.000 0.000 0.263 94 R C 0.494 176.748 176.300 -0.077 0.000 1.053 94 R CA 1.429 57.477 56.100 -0.085 0.000 0.705 94 R CB -1.574 28.691 30.300 -0.059 0.000 1.124 94 R HN 0.525 nan 8.270 nan 0.000 0.444 95 K N 0.368 120.710 120.400 -0.097 0.000 2.564 95 K HA 0.063 4.383 4.320 0.000 0.000 0.201 95 K C -0.576 175.967 176.600 -0.094 0.000 1.086 95 K CA -0.168 56.071 56.287 -0.081 0.000 1.062 95 K CB 0.529 32.984 32.500 -0.074 0.000 0.849 95 K HN 0.330 nan 8.250 nan 0.000 0.529 96 E N 0.491 120.616 120.200 -0.124 0.000 2.404 96 E HA 0.293 4.644 4.350 0.000 0.000 0.261 96 E C -0.086 176.514 176.600 -0.001 0.000 1.074 96 E CA -0.315 56.009 56.400 -0.127 0.000 0.917 96 E CB 0.689 30.216 29.700 -0.289 0.000 0.965 96 E HN 0.208 nan 8.360 nan 0.000 0.433 97 A N 2.392 125.269 122.820 0.095 0.000 2.448 97 A HA -0.012 4.308 4.320 0.000 0.000 0.239 97 A C 0.425 178.094 177.584 0.142 0.000 1.080 97 A CA -0.094 52.011 52.037 0.113 0.000 0.779 97 A CB 0.138 19.243 19.000 0.174 0.000 1.026 97 A HN 0.792 nan 8.150 nan 0.000 0.499 98 D N -0.434 120.011 120.400 0.076 0.000 2.137 98 D HA 0.040 4.680 4.640 0.000 0.000 0.202 98 D C 0.272 176.631 176.300 0.099 0.000 0.970 98 D CA 1.408 55.446 54.000 0.063 0.000 0.837 98 D CB -0.031 40.769 40.800 0.000 0.000 0.981 98 D HN 0.208 nan 8.370 nan 0.000 0.475 99 V N 0.979 120.956 119.914 0.104 0.000 2.735 99 V HA 0.373 4.493 4.120 0.000 0.000 0.310 99 V C 0.187 176.402 176.094 0.201 0.000 1.061 99 V CA -0.728 61.674 62.300 0.170 0.000 0.913 99 V CB 2.808 34.733 31.823 0.170 0.000 1.005 99 V HN -0.224 nan 8.190 nan 0.000 0.428 103 N N 2.426 121.226 118.700 0.166 0.000 2.366 103 N HA 0.571 5.311 4.740 0.000 0.000 0.277 103 N C -0.761 174.950 175.510 0.335 0.000 1.275 103 N CA -0.681 52.534 53.050 0.276 0.000 0.964 103 N CB 0.884 39.432 38.487 0.102 0.000 1.167 103 N HN 0.582 nan 8.380 nan 0.000 0.568 104 L N 1.317 122.630 121.223 0.151 0.000 2.262 104 L HA 0.407 4.747 4.340 0.000 0.000 0.288 104 L C -1.421 175.440 176.870 -0.015 0.000 1.035 104 L CA -0.430 54.389 54.840 -0.034 0.000 0.820 104 L CB -0.361 41.364 42.059 -0.557 0.000 1.204 104 L HN 0.741 nan 8.230 nan 0.000 0.424 105 Y N 1.361 121.517 120.300 -0.241 0.000 2.829 105 Y HA 0.458 5.008 4.550 0.000 0.000 0.322 105 Y C 0.811 176.567 175.900 -0.240 0.000 1.357 105 Y CA -1.169 56.792 58.100 -0.232 0.000 1.081 105 Y CB -0.084 38.258 38.460 -0.197 0.000 1.339 105 Y HN 0.435 nan 8.280 nan 0.000 0.469 106 D N 0.993 121.212 120.400 -0.302 0.000 2.472 106 D HA -0.337 4.304 4.640 0.000 0.000 0.194 106 D C 1.962 177.913 176.300 -0.581 0.000 1.023 106 D CA 3.157 56.946 54.000 -0.351 0.000 0.869 106 D CB 0.042 40.759 40.800 -0.137 0.000 0.997 106 D HN 0.676 nan 8.370 nan 0.000 0.463 107 K N -1.253 118.588 120.400 -0.931 0.000 2.026 107 K HA -0.117 4.203 4.320 0.000 0.000 0.208 107 K C 2.015 178.049 176.600 -0.944 0.000 1.048 107 K CA 2.046 57.885 56.287 -0.747 0.000 0.929 107 K CB -0.354 31.805 32.500 -0.569 0.000 0.713 107 K HN 0.392 nan 8.250 nan 0.000 0.439 108 T N -0.812 112.895 114.554 -1.411 0.000 3.085 108 T HA -0.036 4.314 4.350 0.000 0.000 0.263 108 T C 1.570 175.837 174.700 -0.721 0.000 1.127 108 T CA 0.275 61.379 62.100 -1.661 0.000 1.103 108 T CB -0.018 67.792 68.868 -1.762 0.000 0.921 108 T HN 0.045 nan 8.240 nan 0.000 0.510 109 L N 1.002 121.939 121.223 -0.477 0.000 2.456 109 L HA 0.401 4.741 4.340 0.000 0.000 0.224 109 L C 2.425 179.249 176.870 -0.077 0.000 1.148 109 L CA 0.722 55.443 54.840 -0.198 0.000 0.825 109 L CB -1.077 40.845 42.059 -0.229 0.000 0.937 109 L HN 0.495 nan 8.230 nan 0.000 0.450 110 A N -3.306 119.458 122.820 -0.093 0.000 2.252 110 A HA 0.006 4.326 4.320 0.000 0.000 0.213 110 A C 1.653 179.380 177.584 0.239 0.000 1.188 110 A CA -0.245 51.826 52.037 0.057 0.000 0.863 110 A CB -0.507 18.513 19.000 0.034 0.000 0.893 110 A HN 0.402 nan 8.150 nan 0.000 0.495 111 W N 1.367 122.676 121.300 0.015 0.000 2.317 111 W HA -0.136 4.524 4.660 0.000 0.000 0.318 111 W C 2.376 178.976 176.519 0.134 0.000 1.227 111 W CA 1.902 59.283 57.345 0.060 0.000 1.269 111 W CB -1.511 27.949 29.460 0.001 0.000 1.155 111 W HN 0.316 nan 8.180 nan 0.000 0.484 112 T N -0.246 114.576 114.554 0.447 0.000 2.684 112 T HA -0.262 4.088 4.350 0.000 0.000 0.267 112 T C 1.284 176.100 174.700 0.193 0.000 1.036 112 T CA 2.034 64.320 62.100 0.311 0.000 1.148 112 T CB -0.604 68.427 68.868 0.271 0.000 0.863 112 T HN 0.028 nan 8.240 nan 0.000 0.436 113 D N 0.975 121.471 120.400 0.160 0.000 2.144 113 D HA -0.091 4.549 4.640 0.000 0.000 0.200 113 D C 2.089 178.446 176.300 0.096 0.000 0.978 113 D CA 1.069 55.133 54.000 0.106 0.000 0.833 113 D CB -0.163 40.686 40.800 0.082 0.000 0.961 113 D HN 0.368 nan 8.370 nan 0.000 0.470 114 V N -3.052 116.930 119.914 0.113 0.000 3.510 114 V HA 0.337 4.457 4.120 0.000 0.000 0.270 114 V C 1.611 177.748 176.094 0.072 0.000 1.201 114 V CA 0.723 63.073 62.300 0.082 0.000 1.166 114 V CB -0.596 31.276 31.823 0.082 0.000 0.825 114 V HN 0.287 nan 8.190 nan 0.000 0.484 115 G N -0.176 108.684 108.800 0.100 0.000 2.143 115 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 115 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 115 G C 0.963 175.903 174.900 0.066 0.000 0.991 115 G CA 0.503 45.656 45.100 0.088 0.000 0.689 115 G HN 1.395 nan 8.290 nan 0.000 0.522 116 A N -1.348 121.499 122.820 0.045 0.000 2.015 116 A HA 0.447 4.768 4.320 0.000 0.000 0.219 116 A C 1.394 178.982 177.584 0.006 0.000 1.163 116 A CA 2.302 54.297 52.037 -0.071 0.000 0.646 116 A CB 0.164 18.985 19.000 -0.299 0.000 0.806 116 A HN 0.906 nan 8.150 nan 0.000 0.448 117 T N -0.913 113.722 114.554 0.136 0.000 2.893 117 T HA 0.493 4.844 4.350 0.000 0.000 0.293 117 T C -0.414 174.446 174.700 0.267 0.000 1.027 117 T CA 0.004 62.259 62.100 0.259 0.000 0.988 117 T CB 1.536 70.713 68.868 0.515 0.000 1.043 117 T HN 0.582 nan 8.240 nan 0.000 0.461 118 V N 1.330 121.390 119.914 0.243 0.000 2.904 118 V HA 0.621 4.741 4.120 0.000 0.000 0.305 118 V C 0.102 176.305 176.094 0.182 0.000 1.067 118 V CA -0.795 61.624 62.300 0.199 0.000 1.044 118 V CB 1.321 33.268 31.823 0.206 0.000 1.050 118 V HN 0.854 nan 8.190 nan 0.000 0.475 119 D N 2.047 122.515 120.400 0.114 0.000 2.371 119 D HA 0.171 4.811 4.640 0.000 0.000 0.256 119 D C 0.915 177.218 176.300 0.005 0.000 1.193 119 D CA 0.408 54.431 54.000 0.037 0.000 0.881 119 D CB 1.514 42.314 40.800 0.000 0.000 1.143 119 D HN 0.747 nan 8.370 nan 0.000 0.473 120 V N 2.243 122.114 119.914 -0.073 0.000 3.541 120 V HA 0.036 4.156 4.120 0.000 0.000 0.267 120 V C 2.090 177.990 176.094 -0.323 0.000 1.213 120 V CA 0.662 62.882 62.300 -0.135 0.000 1.149 120 V CB -0.664 30.899 31.823 -0.434 0.000 0.822 120 V HN 0.543 nan 8.190 nan 0.000 0.462 121 K N 1.341 121.568 120.400 -0.289 0.000 2.089 121 K HA -0.174 4.147 4.320 0.000 0.000 0.210 121 K C -0.124 176.282 176.600 -0.322 0.000 1.048 121 K CA 2.405 58.523 56.287 -0.283 0.000 0.926 121 K CB -1.180 31.206 32.500 -0.190 0.000 0.714 121 K HN 0.485 nan 8.250 nan 0.000 0.448 122 P HA -0.156 nan 4.420 nan 0.000 0.215 122 P C 0.672 177.586 177.300 -0.642 0.000 1.153 122 P CA 1.395 64.182 63.100 -0.521 0.000 0.853 122 P CB -0.063 31.220 31.700 -0.695 0.000 0.788 123 Y N -1.304 118.678 120.300 -0.530 0.000 2.314 123 Y HA -0.026 4.524 4.550 0.000 0.000 0.293 123 Y C 2.413 177.816 175.900 -0.827 0.000 1.129 123 Y CA 0.409 57.872 58.100 -1.062 0.000 1.201 123 Y CB -1.279 36.372 38.460 -1.349 0.000 0.999 123 Y HN -0.123 nan 8.280 nan 0.000 0.541 124 L N 0.022 121.033 121.223 -0.353 0.000 2.046 124 L HA -0.234 4.106 4.340 0.000 0.000 0.208 124 L C 1.391 178.220 176.870 -0.068 0.000 1.077 124 L CA 1.941 56.683 54.840 -0.163 0.000 0.747 124 L CB -0.351 41.514 42.059 -0.324 0.000 0.896 124 L HN 0.262 nan 8.230 nan 0.000 0.432 125 D N -0.459 119.851 120.400 -0.149 0.000 2.110 125 D HA -0.187 4.453 4.640 0.000 0.000 0.202 125 D C 1.702 177.978 176.300 -0.040 0.000 0.975 125 D CA 1.289 55.241 54.000 -0.081 0.000 0.839 125 D CB -0.186 40.547 40.800 -0.112 0.000 0.996 125 D HN 0.321 nan 8.370 nan 0.000 0.464 126 D N -0.053 120.278 120.400 -0.116 0.000 2.116 126 D HA -0.178 4.462 4.640 0.000 0.000 0.193 126 D C 1.721 178.140 176.300 0.197 0.000 0.998 126 D CA 1.065 55.057 54.000 -0.013 0.000 0.836 126 D CB -0.127 40.620 40.800 -0.088 0.000 0.951 126 D HN 0.184 nan 8.370 nan 0.000 0.449 127 W N 0.256 121.613 121.300 0.096 0.000 2.595 127 W HA 0.305 4.965 4.660 0.000 0.000 0.257 127 W C 1.651 178.209 176.519 0.065 0.000 1.267 127 W CA 1.088 58.480 57.345 0.077 0.000 1.300 127 W CB -1.124 28.381 29.460 0.075 0.000 1.120 127 W HN 0.269 nan 8.180 nan 0.000 0.618 128 G N 0.561 109.515 108.800 0.256 0.000 2.182 128 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 128 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 128 G C 0.518 175.536 174.900 0.196 0.000 1.042 128 G CA 0.243 45.449 45.100 0.177 0.000 0.775 128 G HN 0.339 nan 8.290 nan 0.000 0.501 129 L N -0.902 120.470 121.223 0.248 0.000 2.640 129 L HA 0.296 4.636 4.340 0.000 0.000 0.230 129 L C 2.614 179.656 176.870 0.287 0.000 1.123 129 L CA 0.266 55.289 54.840 0.305 0.000 0.900 129 L CB -0.119 42.146 42.059 0.343 0.000 1.146 129 L HN 0.321 nan 8.230 nan 0.000 0.484 130 R N 1.290 121.895 120.500 0.174 0.000 2.096 130 R HA -0.173 4.167 4.340 0.000 0.000 0.240 130 R C 2.061 178.425 176.300 0.107 0.000 1.139 130 R CA 1.832 57.997 56.100 0.108 0.000 0.952 130 R CB -0.427 29.898 30.300 0.042 0.000 0.854 130 R HN 0.385 nan 8.270 nan 0.000 0.436 131 G N 0.128 108.988 108.800 0.100 0.000 2.625 131 G HA2 -0.179 3.781 3.960 0.000 0.000 0.214 131 G HA3 -0.179 3.781 3.960 0.000 0.000 0.214 131 G C 1.213 176.161 174.900 0.081 0.000 1.132 131 G CA -0.032 45.113 45.100 0.076 0.000 0.782 131 G HN 0.220 nan 8.290 nan 0.000 0.538 132 R N -0.270 120.307 120.500 0.128 0.000 2.240 132 R HA 0.100 4.440 4.340 0.000 0.000 0.203 132 R C 0.408 176.723 176.300 0.024 0.000 1.011 132 R CA 0.072 56.226 56.100 0.091 0.000 1.007 132 R CB -0.098 30.306 30.300 0.173 0.000 0.911 132 R HN 0.276 nan 8.270 nan 0.000 0.468 133 V N 2.751 122.700 119.914 0.058 0.000 2.465 133 V HA 0.190 4.310 4.120 0.000 0.000 0.279 133 V C 0.919 176.997 176.094 -0.027 0.000 1.045 133 V CA -0.696 61.611 62.300 0.012 0.000 0.938 133 V CB 1.591 33.446 31.823 0.053 0.000 0.986 133 V HN 0.055 nan 8.190 nan 0.000 0.467 134 L N 6.342 127.520 121.223 -0.074 0.000 2.514 134 L HA 0.064 4.404 4.340 0.000 0.000 0.280 134 L C -1.207 175.585 176.870 -0.130 0.000 1.223 134 L CA -0.917 53.853 54.840 -0.117 0.000 0.864 134 L CB 0.279 42.208 42.059 -0.216 0.000 1.118 134 L HN 0.470 nan 8.230 nan 0.000 0.494 135 P HA -0.209 nan 4.420 nan 0.000 0.215 135 P C 1.274 178.518 177.300 -0.093 0.000 1.157 135 P CA 1.675 64.736 63.100 -0.066 0.000 0.874 135 P CB 0.215 31.894 31.700 -0.035 0.000 0.790 136 A N -0.227 122.497 122.820 -0.159 0.000 1.933 136 A HA -0.104 4.216 4.320 0.000 0.000 0.218 136 A C 2.310 179.759 177.584 -0.224 0.000 1.175 136 A CA 2.021 53.964 52.037 -0.157 0.000 0.628 136 A CB -1.612 17.308 19.000 -0.133 0.000 0.814 136 A HN 0.184 nan 8.150 nan 0.000 0.444 137 A N -0.332 122.198 122.820 -0.483 0.000 1.908 137 A HA -0.099 4.222 4.320 0.000 0.000 0.218 137 A C 2.207 179.850 177.584 0.098 0.000 1.181 137 A CA 1.527 53.411 52.037 -0.254 0.000 0.627 137 A CB -0.626 18.200 19.000 -0.291 0.000 0.818 137 A HN 0.524 nan 8.150 nan 0.000 0.445 138 L N -0.933 120.302 121.223 0.019 0.000 2.083 138 L HA -0.179 4.162 4.340 0.000 0.000 0.209 138 L C 2.912 179.836 176.870 0.091 0.000 1.083 138 L CA 1.307 56.184 54.840 0.061 0.000 0.752 138 L CB -0.449 41.613 42.059 0.005 0.000 0.899 138 L HN 0.460 nan 8.230 nan 0.000 0.433 139 A N -0.216 122.636 122.820 0.053 0.000 1.858 139 A HA -0.253 4.067 4.320 0.000 0.000 0.216 139 A C 1.771 179.403 177.584 0.081 0.000 1.190 139 A CA 1.918 53.988 52.037 0.055 0.000 0.617 139 A CB -0.704 18.318 19.000 0.037 0.000 0.827 139 A HN 0.441 nan 8.150 nan 0.000 0.443 140 D N -1.660 118.796 120.400 0.093 0.000 2.265 140 D HA -0.156 4.484 4.640 0.000 0.000 0.208 140 D C 0.935 177.205 176.300 -0.050 0.000 0.977 140 D CA 0.855 54.883 54.000 0.047 0.000 0.871 140 D CB -0.282 40.563 40.800 0.074 0.000 0.925 140 D HN 0.766 nan 8.370 nan 0.000 0.485 141 W N 0.502 121.792 121.300 -0.018 0.000 3.239 141 W HA 0.167 4.827 4.660 0.000 0.000 0.368 141 W C 0.147 176.611 176.519 -0.090 0.000 1.154 141 W CA -0.078 57.225 57.345 -0.071 0.000 1.860 141 W CB 0.491 29.887 29.460 -0.106 0.000 1.094 141 W HN -0.339 nan 8.180 nan 0.000 0.643 142 T N 0.407 115.035 114.554 0.123 0.000 2.859 142 T HA 0.164 4.514 4.350 0.000 0.000 0.281 142 T C -0.048 174.676 174.700 0.041 0.000 1.005 142 T CA -0.737 61.401 62.100 0.063 0.000 1.025 142 T CB 1.797 70.688 68.868 0.039 0.000 0.977 142 T HN -0.330 nan 8.240 nan 0.000 0.458 143 D N 0.938 121.358 120.400 0.034 0.000 2.349 143 D HA 0.037 4.677 4.640 0.000 0.000 0.239 143 D C 1.110 177.426 176.300 0.027 0.000 1.315 143 D CA -0.271 53.747 54.000 0.031 0.000 0.937 143 D CB 0.533 41.352 40.800 0.033 0.000 1.133 143 D HN 0.476 nan 8.370 nan 0.000 0.489 144 D N -0.189 120.228 120.400 0.027 0.000 2.234 144 D HA -0.030 4.610 4.640 0.000 0.000 0.205 144 D C 0.831 177.143 176.300 0.021 0.000 0.962 144 D CA 0.759 54.775 54.000 0.027 0.000 0.855 144 D CB 0.308 41.125 40.800 0.029 0.000 0.951 144 D HN 0.540 nan 8.370 nan 0.000 0.500 145 E N -0.190 120.022 120.200 0.020 0.000 3.188 145 E HA 0.441 4.791 4.350 0.000 0.000 0.262 145 E C 1.290 177.896 176.600 0.009 0.000 1.341 145 E CA 0.062 56.470 56.400 0.014 0.000 1.140 145 E CB -0.479 29.232 29.700 0.017 0.000 1.306 145 E HN 0.091 nan 8.360 nan 0.000 0.694 146 G N -0.788 108.012 108.800 0.001 0.000 2.985 146 G HA2 0.084 4.045 3.960 0.000 0.000 0.209 146 G HA3 0.084 4.045 3.960 0.000 0.000 0.209 146 G C 0.653 175.543 174.900 -0.016 0.000 1.165 146 G CA -0.035 45.060 45.100 -0.008 0.000 0.776 146 G HN 0.391 nan 8.290 nan 0.000 0.541 147 R N 0.007 120.503 120.500 -0.006 0.000 2.623 147 R HA 0.283 4.624 4.340 0.000 0.000 0.271 147 R C -0.689 175.603 176.300 -0.014 0.000 1.043 147 R CA -0.223 55.870 56.100 -0.012 0.000 1.083 147 R CB 1.347 31.657 30.300 0.016 0.000 0.974 147 R HN -0.036 nan 8.270 nan 0.000 0.436 148 V N 5.261 125.141 119.914 -0.057 0.000 2.304 148 V HA 0.120 4.240 4.120 0.000 0.000 0.269 148 V C 1.276 177.306 176.094 -0.107 0.000 1.036 148 V CA -0.390 61.859 62.300 -0.086 0.000 0.840 148 V CB 0.927 32.637 31.823 -0.188 0.000 1.036 148 V HN 0.773 nan 8.190 nan 0.000 0.466 149 R N 3.165 123.648 120.500 -0.028 0.000 2.103 149 R HA 0.045 4.385 4.340 0.000 0.000 0.242 149 R C 0.771 176.790 176.300 -0.469 0.000 1.142 149 R CA 1.642 57.691 56.100 -0.085 0.000 0.960 149 R CB 0.009 30.333 30.300 0.041 0.000 0.858 149 R HN 0.764 nan 8.270 nan 0.000 0.439 150 A N -0.667 121.768 122.820 -0.643 0.000 2.586 150 A HA 0.503 4.823 4.320 0.000 0.000 0.290 150 A C -1.539 175.516 177.584 -0.882 0.000 1.086 150 A CA -0.883 50.582 52.037 -0.953 0.000 0.665 150 A CB 0.528 18.402 19.000 -1.876 0.000 1.279 150 A HN 0.081 nan 8.150 nan 0.000 0.423 151 F N 1.460 121.086 119.950 -0.540 0.000 2.466 151 F HA 0.375 4.902 4.527 0.000 0.000 0.363 151 F C -1.952 173.610 175.800 -0.397 0.000 1.109 151 F CA -1.050 56.785 58.000 -0.274 0.000 1.161 151 F CB 0.639 39.613 39.000 -0.044 0.000 1.117 151 F HN 0.196 nan 8.300 nan 0.000 0.539 152 P HA 0.014 nan 4.420 nan 0.000 0.269 152 P C -0.643 176.744 177.300 0.145 0.000 1.209 152 P CA 0.463 63.326 63.100 -0.395 0.000 0.776 152 P CB 0.898 32.448 31.700 -0.251 0.000 0.876 153 Y N 1.127 121.387 120.300 -0.068 0.000 3.309 153 Y HA 0.318 4.868 4.550 0.000 0.000 0.164 153 Y C 0.058 176.053 175.900 0.159 0.000 0.908 153 Y CA 0.126 58.209 58.100 -0.029 0.000 1.843 153 Y CB 0.053 38.360 38.460 -0.255 0.000 1.407 153 Y HN 0.092 nan 8.280 nan 0.000 0.308 154 F N 1.104 121.027 119.950 -0.046 0.000 2.380 154 F HA 0.617 5.144 4.527 0.000 0.000 0.325 154 F C 0.606 176.426 175.800 0.033 0.000 1.136 154 F CA -0.653 57.283 58.000 -0.107 0.000 1.171 154 F CB 0.749 39.693 39.000 -0.093 0.000 1.230 154 F HN 0.188 nan 8.300 nan 0.000 0.554 155 A N 0.614 123.512 122.820 0.131 0.000 2.515 155 A HA 0.707 5.027 4.320 0.000 0.000 0.299 155 A C -1.084 176.474 177.584 -0.044 0.000 1.179 155 A CA -0.511 51.575 52.037 0.081 0.000 0.656 155 A CB 1.748 20.826 19.000 0.130 0.000 1.306 155 A HN 0.652 nan 8.150 nan 0.000 0.459 156 T N 0.405 114.907 114.554 -0.086 0.000 2.993 156 T HA 0.521 4.871 4.350 0.000 0.000 0.312 156 T C -1.785 172.881 174.700 -0.056 0.000 1.115 156 T CA -0.624 61.435 62.100 -0.069 0.000 1.027 156 T CB 1.011 69.879 68.868 0.001 0.000 1.116 156 T HN 0.566 nan 8.240 nan 0.000 0.464 157 N N 3.281 121.960 118.700 -0.035 0.000 2.408 157 N HA 0.335 5.075 4.740 0.000 0.000 0.280 157 N C -1.458 174.107 175.510 0.091 0.000 1.002 157 N CA -0.379 52.679 53.050 0.013 0.000 0.907 157 N CB 1.270 39.750 38.487 -0.011 0.000 1.161 157 N HN 0.626 nan 8.380 nan 0.000 0.488 158 W N 7.224 128.488 121.300 -0.060 0.000 2.319 158 W HA 0.352 5.012 4.660 0.000 0.000 0.288 158 W C -2.698 173.807 176.519 -0.023 0.000 0.959 158 W CA -1.715 55.606 57.345 -0.040 0.000 1.784 158 W CB 0.731 30.169 29.460 -0.037 0.000 1.848 158 W HN 0.391 nan 8.180 nan 0.000 0.408 159 P HA 0.430 nan 4.420 nan 0.000 0.304 159 P C -0.989 176.402 177.300 0.152 0.000 1.310 159 P CA -0.290 62.916 63.100 0.177 0.000 0.796 159 P CB 2.666 34.435 31.700 0.114 0.000 1.297 160 V N -0.007 119.981 119.914 0.123 0.000 2.398 160 V HA 0.540 4.661 4.120 0.000 0.000 0.286 160 V C 0.442 176.445 176.094 -0.152 0.000 1.026 160 V CA -0.696 61.596 62.300 -0.012 0.000 0.868 160 V CB 0.687 32.516 31.823 0.010 0.000 0.982 160 V HN 0.715 nan 8.190 nan 0.000 0.443 161 A N 5.045 127.708 122.820 -0.263 0.000 2.290 161 A HA 0.789 5.109 4.320 0.000 0.000 0.310 161 A C -1.193 176.292 177.584 -0.165 0.000 1.202 161 A CA -0.293 51.646 52.037 -0.163 0.000 0.837 161 A CB 0.278 19.107 19.000 -0.284 0.000 1.139 161 A HN 0.739 nan 8.150 nan 0.000 0.509 162 Y N 1.726 122.148 120.300 0.204 0.000 2.341 162 Y HA 0.320 4.870 4.550 0.000 0.000 0.338 162 Y C 0.491 176.530 175.900 0.232 0.000 0.965 162 Y CA -0.824 57.401 58.100 0.209 0.000 1.108 162 Y CB 1.630 40.152 38.460 0.103 0.000 1.180 162 Y HN 0.707 nan 8.280 nan 0.000 0.458 163 N N 2.980 121.875 118.700 0.325 0.000 2.439 163 N HA 0.085 4.825 4.740 0.000 0.000 0.243 163 N C 1.039 176.626 175.510 0.128 0.000 1.088 163 N CA 0.005 53.159 53.050 0.174 0.000 0.940 163 N CB 0.541 38.992 38.487 -0.060 0.000 1.180 163 N HN 0.622 nan 8.380 nan 0.000 0.505 164 R N 3.222 123.808 120.500 0.144 0.000 2.103 164 R HA -0.052 4.288 4.340 0.000 0.000 0.242 164 R C 1.773 178.066 176.300 -0.013 0.000 1.142 164 R CA 1.949 58.092 56.100 0.072 0.000 0.960 164 R CB -0.723 29.629 30.300 0.086 0.000 0.858 164 R HN 0.679 nan 8.270 nan 0.000 0.439 165 A N -0.133 122.628 122.820 -0.098 0.000 1.908 165 A HA -0.144 4.176 4.320 0.000 0.000 0.218 165 A C 1.971 179.464 177.584 -0.152 0.000 1.181 165 A CA 1.307 53.197 52.037 -0.245 0.000 0.627 165 A CB -0.536 18.058 19.000 -0.675 0.000 0.818 165 A HN 0.229 nan 8.150 nan 0.000 0.445 166 L N -0.416 120.742 121.223 -0.109 0.000 2.093 166 L HA -0.050 4.290 4.340 0.000 0.000 0.208 166 L C 2.428 179.275 176.870 -0.038 0.000 1.085 166 L CA 1.312 56.108 54.840 -0.073 0.000 0.755 166 L CB -0.648 41.371 42.059 -0.066 0.000 0.904 166 L HN 0.372 nan 8.230 nan 0.000 0.435 167 L N -1.136 120.079 121.223 -0.013 0.000 2.141 167 L HA -0.187 4.153 4.340 0.000 0.000 0.209 167 L C 2.102 178.957 176.870 -0.024 0.000 1.094 167 L CA 0.831 55.668 54.840 -0.005 0.000 0.763 167 L CB -0.605 41.462 42.059 0.013 0.000 0.908 167 L HN 0.263 nan 8.230 nan 0.000 0.437 168 D N 0.099 120.477 120.400 -0.036 0.000 2.084 168 D HA -0.188 4.452 4.640 0.000 0.000 0.196 168 D C 2.171 178.445 176.300 -0.043 0.000 0.985 168 D CA 0.982 54.958 54.000 -0.041 0.000 0.826 168 D CB -0.188 40.580 40.800 -0.053 0.000 0.978 168 D HN 0.097 nan 8.370 nan 0.000 0.456 169 R N 0.492 120.960 120.500 -0.053 0.000 2.185 169 R HA -0.154 4.186 4.340 0.000 0.000 0.247 169 R C 1.372 177.650 176.300 -0.036 0.000 1.159 169 R CA 1.303 57.374 56.100 -0.048 0.000 0.988 169 R CB 0.026 30.293 30.300 -0.055 0.000 0.871 169 R HN 0.160 nan 8.270 nan 0.000 0.458 170 A N -0.982 121.819 122.820 -0.032 0.000 3.893 170 A HA 0.447 4.767 4.320 0.000 0.000 0.178 170 A C 0.873 178.441 177.584 -0.026 0.000 1.767 170 A CA 0.390 52.412 52.037 -0.026 0.000 1.675 170 A CB -0.200 18.787 19.000 -0.023 0.000 1.358 170 A HN 0.350 nan 8.150 nan 0.000 0.477 171 G N -0.882 107.903 108.800 -0.025 0.000 4.876 171 G HA2 0.520 4.480 3.960 0.000 0.000 0.219 171 G HA3 0.520 4.480 3.960 0.000 0.000 0.219 171 G C -0.797 174.086 174.900 -0.028 0.000 0.877 171 G CA 0.302 45.387 45.100 -0.025 0.000 0.718 171 G HN 0.681 nan 8.290 nan 0.000 0.518 172 V N -0.767 119.130 119.914 -0.029 0.000 3.158 172 V HA 0.798 4.918 4.120 0.000 0.000 0.311 172 V C -0.953 175.117 176.094 -0.039 0.000 1.181 172 V CA -1.002 61.277 62.300 -0.035 0.000 1.054 172 V CB 2.427 34.229 31.823 -0.034 0.000 1.085 172 V HN 0.193 nan 8.190 nan 0.000 0.446 173 D N -0.453 119.914 120.400 -0.056 0.000 2.596 173 D HA 0.692 5.332 4.640 0.000 0.000 0.234 173 D C -0.162 176.067 176.300 -0.118 0.000 1.181 173 D CA -0.049 53.910 54.000 -0.068 0.000 0.856 173 D CB 1.791 42.555 40.800 -0.060 0.000 1.498 173 D HN 1.013 nan 8.370 nan 0.000 0.446 174 A N 1.010 123.733 122.820 -0.161 0.000 2.644 174 A HA 0.293 4.613 4.320 0.000 0.000 0.230 174 A C 0.024 177.428 177.584 -0.299 0.000 1.080 174 A CA 0.372 52.214 52.037 -0.326 0.000 0.773 174 A CB -0.035 18.780 19.000 -0.309 0.000 1.007 174 A HN 0.605 nan 8.150 nan 0.000 0.512 175 I N 1.936 122.254 120.570 -0.420 0.000 2.548 175 I HA 0.520 4.690 4.170 0.000 0.000 0.287 175 I C -2.662 173.318 176.117 -0.228 0.000 1.103 175 I CA -2.010 59.135 61.300 -0.259 0.000 1.049 175 I CB 2.654 40.537 38.000 -0.195 0.000 1.232 175 I HN 0.451 nan 8.210 nan 0.000 0.429 176 P HA 0.221 nan 4.420 nan 0.000 0.272 176 P C 0.036 177.299 177.300 -0.063 0.000 1.408 176 P CA 0.151 63.195 63.100 -0.093 0.000 0.996 176 P CB 0.724 32.385 31.700 -0.065 0.000 1.481 177 T N -0.577 113.935 114.554 -0.070 0.000 2.887 177 T HA 0.259 4.609 4.350 0.000 0.000 0.288 177 T C 1.167 175.858 174.700 -0.015 0.000 1.021 177 T CA 0.006 62.085 62.100 -0.035 0.000 1.000 177 T CB 2.043 70.893 68.868 -0.029 0.000 1.034 177 T HN -0.115 nan 8.240 nan 0.000 0.467 178 T N 2.805 117.386 114.554 0.046 0.000 2.555 178 T HA -0.021 4.329 4.350 0.000 0.000 0.264 178 T C 1.459 176.223 174.700 0.107 0.000 1.083 178 T CA 2.146 64.344 62.100 0.165 0.000 1.179 178 T CB -1.016 67.938 68.868 0.144 0.000 0.863 178 T HN 0.726 nan 8.240 nan 0.000 0.412 179 G N 0.692 109.541 108.800 0.083 0.000 2.335 179 G HA2 -0.044 3.917 3.960 0.000 0.000 0.285 179 G HA3 -0.044 3.917 3.960 0.000 0.000 0.285 179 G C 0.680 175.585 174.900 0.009 0.000 1.448 179 G CA 0.752 45.890 45.100 0.063 0.000 1.070 179 G HN 0.771 nan 8.290 nan 0.000 0.564 180 D N -1.110 119.293 120.400 0.005 0.000 2.612 180 D HA -0.335 4.305 4.640 0.000 0.000 0.191 180 D C 1.903 178.181 176.300 -0.036 0.000 1.061 180 D CA 2.484 56.475 54.000 -0.016 0.000 0.912 180 D CB -0.316 40.478 40.800 -0.010 0.000 0.891 180 D HN 0.601 nan 8.370 nan 0.000 0.463 181 Q N -0.688 119.089 119.800 -0.038 0.000 1.891 181 Q HA -0.125 4.215 4.340 0.000 0.000 0.214 181 Q C 2.311 178.260 176.000 -0.085 0.000 0.995 181 Q CA 1.449 57.215 55.803 -0.062 0.000 0.866 181 Q CB -0.418 28.279 28.738 -0.067 0.000 0.931 181 Q HN 0.368 nan 8.270 nan 0.000 0.422 182 L N 0.799 121.960 121.223 -0.104 0.000 2.017 182 L HA -0.158 4.183 4.340 0.000 0.000 0.208 182 L C 2.088 178.875 176.870 -0.139 0.000 1.073 182 L CA 1.615 56.362 54.840 -0.155 0.000 0.745 182 L CB -0.499 41.417 42.059 -0.239 0.000 0.894 182 L HN 0.284 nan 8.230 nan 0.000 0.432 183 I N -0.580 119.921 120.570 -0.116 0.000 2.202 183 I HA -0.259 3.911 4.170 0.000 0.000 0.242 183 I C 2.533 178.597 176.117 -0.088 0.000 1.091 183 I CA 1.170 62.396 61.300 -0.122 0.000 1.368 183 I CB -0.659 37.265 38.000 -0.126 0.000 1.058 183 I HN 0.343 nan 8.210 nan 0.000 0.410 184 A N 0.723 123.505 122.820 -0.064 0.000 1.969 184 A HA -0.084 4.237 4.320 0.000 0.000 0.218 184 A C 2.537 180.091 177.584 -0.049 0.000 1.169 184 A CA 1.600 53.608 52.037 -0.048 0.000 0.635 184 A CB -0.682 18.296 19.000 -0.036 0.000 0.810 184 A HN 0.425 nan 8.150 nan 0.000 0.445 185 A N 0.081 122.866 122.820 -0.057 0.000 1.877 185 A HA 0.132 4.452 4.320 0.000 0.000 0.216 185 A C 2.513 180.070 177.584 -0.044 0.000 1.186 185 A CA 2.125 54.133 52.037 -0.048 0.000 0.620 185 A CB -1.052 17.917 19.000 -0.051 0.000 0.822 185 A HN 1.049 nan 8.150 nan 0.000 0.443 186 A N -0.673 122.109 122.820 -0.064 0.000 1.902 186 A HA -0.167 4.153 4.320 0.000 0.000 0.217 186 A C 2.232 179.786 177.584 -0.049 0.000 1.181 186 A CA 1.555 53.553 52.037 -0.065 0.000 0.623 186 A CB -0.462 18.473 19.000 -0.109 0.000 0.818 186 A HN 0.376 nan 8.150 nan 0.000 0.443 187 R N 0.075 120.544 120.500 -0.051 0.000 2.081 187 R HA -0.090 4.251 4.340 0.000 0.000 0.235 187 R C 2.004 178.287 176.300 -0.028 0.000 1.131 187 R CA 1.790 57.867 56.100 -0.038 0.000 0.960 187 R CB -0.546 29.732 30.300 -0.037 0.000 0.856 187 R HN 0.641 nan 8.270 nan 0.000 0.436 188 K N 0.254 120.637 120.400 -0.028 0.000 2.057 188 K HA -0.027 4.293 4.320 0.000 0.000 0.206 188 K C 2.279 178.867 176.600 -0.020 0.000 1.050 188 K CA 0.881 57.154 56.287 -0.023 0.000 0.935 188 K CB -0.157 32.328 32.500 -0.025 0.000 0.715 188 K HN 0.055 nan 8.250 nan 0.000 0.439 189 L N 0.671 121.883 121.223 -0.019 0.000 1.994 189 L HA -0.188 4.152 4.340 0.000 0.000 0.208 189 L C 2.551 179.414 176.870 -0.012 0.000 1.071 189 L CA 1.404 56.236 54.840 -0.013 0.000 0.745 189 L CB -0.355 41.700 42.059 -0.006 0.000 0.892 189 L HN 0.113 nan 8.230 nan 0.000 0.431 190 R N -0.266 120.226 120.500 -0.012 0.000 2.105 190 R HA -0.192 4.148 4.340 0.000 0.000 0.239 190 R C 2.379 178.674 176.300 -0.009 0.000 1.135 190 R CA 1.349 57.445 56.100 -0.008 0.000 0.967 190 R CB -0.548 29.746 30.300 -0.010 0.000 0.861 190 R HN 0.405 nan 8.270 nan 0.000 0.442 191 A N 0.851 123.663 122.820 -0.013 0.000 1.978 191 A HA -0.184 4.136 4.320 0.000 0.000 0.220 191 A C 1.680 179.257 177.584 -0.012 0.000 1.170 191 A CA 1.494 53.524 52.037 -0.012 0.000 0.636 191 A CB -0.094 18.898 19.000 -0.014 0.000 0.810 191 A HN 0.056 nan 8.150 nan 0.000 0.448 192 K N -1.106 119.286 120.400 -0.013 0.000 2.446 192 K HA 0.335 4.655 4.320 0.000 0.000 0.203 192 K C 0.772 177.364 176.600 -0.013 0.000 1.027 192 K CA 0.583 56.861 56.287 -0.015 0.000 1.166 192 K CB -0.261 32.227 32.500 -0.019 0.000 0.869 192 K HN 0.632 nan 8.250 nan 0.000 0.504 193 G N 1.207 110.002 108.800 -0.009 0.000 2.273 193 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 193 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 193 G C -0.133 174.763 174.900 -0.007 0.000 1.047 193 G CA 0.231 45.327 45.100 -0.007 0.000 0.869 193 G HN 0.313 nan 8.290 nan 0.000 0.502 194 I N 0.294 120.860 120.570 -0.007 0.000 2.436 194 I HA 0.613 4.783 4.170 0.000 0.000 0.289 194 I C 0.723 176.843 176.117 0.006 0.000 1.010 194 I CA -0.940 60.357 61.300 -0.006 0.000 1.098 194 I CB 1.977 39.968 38.000 -0.015 0.000 1.266 194 I HN 0.268 nan 8.210 nan 0.000 0.434 195 A N 7.836 130.666 122.820 0.017 0.000 2.462 195 A HA 0.436 4.756 4.320 0.000 0.000 0.243 195 A C -2.180 175.432 177.584 0.046 0.000 1.076 195 A CA -0.744 51.315 52.037 0.037 0.000 0.773 195 A CB -0.036 18.995 19.000 0.052 0.000 1.010 195 A HN 0.476 nan 8.150 nan 0.000 0.493 196 P HA 0.048 nan 4.420 nan 0.000 0.200 196 P C 0.170 177.530 177.300 0.099 0.000 1.048 196 P CA 0.819 63.947 63.100 0.047 0.000 0.734 196 P CB -0.169 31.529 31.700 -0.002 0.000 0.648 197 V N -2.807 117.183 119.914 0.126 0.000 2.407 197 V HA 0.544 4.664 4.120 0.000 0.000 0.278 197 V C -0.109 176.161 176.094 0.294 0.000 1.037 197 V CA -0.314 62.125 62.300 0.232 0.000 0.900 197 V CB 0.445 32.476 31.823 0.347 0.000 0.983 197 V HN 0.135 nan 8.190 nan 0.000 0.459 198 T N 4.137 118.827 114.554 0.226 0.000 2.867 198 T HA 0.701 5.051 4.350 0.000 0.000 0.282 198 T C -0.771 173.988 174.700 0.098 0.000 1.000 198 T CA -0.085 62.109 62.100 0.156 0.000 1.042 198 T CB 1.358 70.299 68.868 0.122 0.000 0.973 198 T HN 1.554 nan 8.240 nan 0.000 0.465 199 V N 3.145 123.050 119.914 -0.014 0.000 3.098 199 V HA 0.730 4.851 4.120 0.000 0.000 0.294 199 V C 0.083 175.986 176.094 -0.318 0.000 1.351 199 V CA -0.300 61.902 62.300 -0.163 0.000 0.999 199 V CB 2.053 33.771 31.823 -0.176 0.000 1.104 199 V HN 1.098 nan 8.190 nan 0.000 0.438 200 G N 3.107 111.683 108.800 -0.373 0.000 2.716 200 G HA2 0.406 4.366 3.960 0.000 0.000 0.296 200 G HA3 0.406 4.366 3.960 0.000 0.000 0.296 200 G C 1.027 175.623 174.900 -0.508 0.000 0.811 200 G CA 0.337 45.202 45.100 -0.392 0.000 1.758 200 G HN 1.572 nan 8.290 nan 0.000 0.512 201 G N 2.058 110.490 108.800 -0.614 0.000 2.462 201 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 201 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 201 G C 1.405 176.063 174.900 -0.402 0.000 1.121 201 G CA 0.534 45.143 45.100 -0.818 0.000 0.758 201 G HN 0.575 nan 8.290 nan 0.000 0.559 202 N N 0.577 119.120 118.700 -0.261 0.000 2.295 202 N HA 0.142 4.882 4.740 0.000 0.000 0.221 202 N C -0.445 174.998 175.510 -0.112 0.000 1.129 202 N CA 0.136 53.100 53.050 -0.143 0.000 0.836 202 N CB 0.231 38.662 38.487 -0.094 0.000 1.040 202 N HN 0.505 nan 8.380 nan 0.000 0.494 203 D N -2.555 117.749 120.400 -0.160 0.000 2.825 203 D HA 0.048 4.688 4.640 0.000 0.000 0.327 203 D C 1.455 177.701 176.300 -0.091 0.000 1.277 203 D CA -0.763 53.186 54.000 -0.085 0.000 0.950 203 D CB -0.527 40.222 40.800 -0.084 0.000 1.438 203 D HN 0.035 nan 8.370 nan 0.000 0.526 204 W N 0.289 121.567 121.300 -0.037 0.000 2.308 204 W HA -0.256 4.404 4.660 0.000 0.000 0.301 204 W C 1.254 177.788 176.519 0.024 0.000 1.220 204 W CA 2.824 60.165 57.345 -0.007 0.000 1.240 204 W CB -2.129 27.342 29.460 0.019 0.000 1.142 204 W HN 0.490 nan 8.180 nan 0.000 0.521 205 T N -0.951 113.118 114.554 -0.809 0.000 2.746 205 T HA -0.018 4.332 4.350 0.000 0.000 0.267 205 T C 2.208 176.733 174.700 -0.290 0.000 1.039 205 T CA 1.967 63.690 62.100 -0.630 0.000 1.142 205 T CB -1.254 67.087 68.868 -0.879 0.000 0.866 205 T HN 0.216 nan 8.240 nan 0.000 0.444 206 G N 1.883 110.472 108.800 -0.352 0.000 2.404 206 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 206 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 206 G C 1.626 176.462 174.900 -0.106 0.000 1.174 206 G CA 1.081 45.976 45.100 -0.342 0.000 0.780 206 G HN 0.729 nan 8.290 nan 0.000 0.537 207 Q N 0.406 120.158 119.800 -0.078 0.000 2.152 207 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 207 Q C 2.223 178.167 176.000 -0.094 0.000 0.985 207 Q CA 2.065 57.846 55.803 -0.038 0.000 0.863 207 Q CB -0.251 28.494 28.738 0.012 0.000 0.904 207 Q HN 0.338 nan 8.270 nan 0.000 0.422 208 K N 0.092 120.427 120.400 -0.108 0.000 2.116 208 K HA 0.122 4.442 4.320 0.000 0.000 0.203 208 K C 1.850 178.272 176.600 -0.298 0.000 1.052 208 K CA 0.960 57.094 56.287 -0.255 0.000 0.952 208 K CB -0.332 31.969 32.500 -0.333 0.000 0.729 208 K HN 0.319 nan 8.250 nan 0.000 0.446 209 L N 0.447 121.550 121.223 -0.200 0.000 2.027 209 L HA -0.144 4.196 4.340 0.000 0.000 0.206 209 L C 2.093 178.793 176.870 -0.284 0.000 1.074 209 L CA 1.149 55.854 54.840 -0.224 0.000 0.745 209 L CB -0.280 41.723 42.059 -0.093 0.000 0.898 209 L HN 0.285 nan 8.230 nan 0.000 0.433 210 L N -0.238 120.833 121.223 -0.254 0.000 1.990 210 L HA -0.267 4.074 4.340 0.000 0.000 0.213 210 L C 2.672 179.350 176.870 -0.321 0.000 1.072 210 L CA 1.985 56.509 54.840 -0.526 0.000 0.755 210 L CB -0.565 41.172 42.059 -0.537 0.000 0.889 210 L HN 0.346 nan 8.230 nan 0.000 0.432 211 A N -0.534 122.173 122.820 -0.190 0.000 1.883 211 A HA -0.326 3.995 4.320 0.000 0.000 0.217 211 A C 2.188 179.718 177.584 -0.090 0.000 1.186 211 A CA 2.000 54.001 52.037 -0.060 0.000 0.624 211 A CB -0.730 18.076 19.000 -0.323 0.000 0.822 211 A HN 0.695 nan 8.150 nan 0.000 0.444 212 Q N -0.218 119.447 119.800 -0.224 0.000 2.061 212 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 212 Q C 1.980 177.888 176.000 -0.153 0.000 0.984 212 Q CA 2.046 57.719 55.803 -0.217 0.000 0.846 212 Q CB -0.317 28.235 28.738 -0.309 0.000 0.902 212 Q HN 0.688 nan 8.270 nan 0.000 0.421 213 I N 0.486 120.906 120.570 -0.250 0.000 2.179 213 I HA -0.294 3.876 4.170 0.000 0.000 0.242 213 I C 2.343 178.539 176.117 0.131 0.000 1.088 213 I CA 1.104 62.315 61.300 -0.148 0.000 1.357 213 I CB -0.304 37.559 38.000 -0.228 0.000 1.051 213 I HN 0.322 nan 8.210 nan 0.000 0.409 214 I N 0.351 120.982 120.570 0.101 0.000 2.335 214 I HA -0.309 3.861 4.170 0.000 0.000 0.251 214 I C 2.277 178.563 176.117 0.280 0.000 1.129 214 I CA 1.350 62.787 61.300 0.228 0.000 1.402 214 I CB -0.302 37.812 38.000 0.190 0.000 1.069 214 I HN 0.340 nan 8.210 nan 0.000 0.424 215 Q N -0.170 119.751 119.800 0.203 0.000 2.515 215 Q HA -0.109 4.232 4.340 0.000 0.000 0.212 215 Q C 1.872 178.014 176.000 0.237 0.000 0.970 215 Q CA 0.875 56.803 55.803 0.208 0.000 0.941 215 Q CB -0.021 28.790 28.738 0.121 0.000 0.998 215 Q HN 0.477 nan 8.270 nan 0.000 0.518 216 T N 0.027 114.707 114.554 0.209 0.000 2.803 216 T HA -0.142 4.208 4.350 0.000 0.000 0.269 216 T C 0.553 175.167 174.700 -0.143 0.000 1.052 216 T CA 1.159 63.294 62.100 0.059 0.000 1.136 216 T CB -0.071 68.795 68.868 -0.003 0.000 0.864 216 T HN 0.253 nan 8.240 nan 0.000 0.467 217 F N 0.403 120.473 119.950 0.201 0.000 2.708 217 F HA 0.475 5.002 4.527 0.000 0.000 0.300 217 F C 0.061 175.900 175.800 0.066 0.000 1.118 217 F CA -0.372 57.690 58.000 0.103 0.000 1.307 217 F CB 0.244 39.293 39.000 0.081 0.000 0.986 217 F HN -0.046 nan 8.300 nan 0.000 0.522 218 L N 0.462 121.818 121.223 0.222 0.000 2.406 218 L HA 0.394 4.735 4.340 0.000 0.000 0.272 218 L C 0.230 177.175 176.870 0.124 0.000 0.980 218 L CA -0.835 54.092 54.840 0.145 0.000 0.831 218 L CB 2.003 44.154 42.059 0.153 0.000 1.253 218 L HN 0.056 nan 8.230 nan 0.000 0.406 219 S N 1.488 117.187 115.700 -0.001 0.000 2.614 219 S HA 0.205 4.676 4.470 0.000 0.000 0.265 219 S C 0.787 175.423 174.600 0.060 0.000 1.303 219 S CA -0.512 57.675 58.200 -0.022 0.000 1.000 219 S CB 1.347 64.502 63.200 -0.076 0.000 0.935 219 S HN 0.717 nan 8.310 nan 0.000 0.551 220 Q N 0.993 120.843 119.800 0.083 0.000 2.096 220 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 220 Q C 2.484 178.468 176.000 -0.027 0.000 0.993 220 Q CA 2.314 58.137 55.803 0.033 0.000 0.862 220 Q CB -1.343 27.422 28.738 0.044 0.000 0.915 220 Q HN 1.009 nan 8.270 nan 0.000 0.416 221 D N 1.125 121.515 120.400 -0.017 0.000 2.158 221 D HA -0.220 4.420 4.640 0.000 0.000 0.197 221 D C 1.645 177.924 176.300 -0.035 0.000 0.995 221 D CA 1.597 55.578 54.000 -0.032 0.000 0.846 221 D CB -0.482 40.306 40.800 -0.019 0.000 0.941 221 D HN 0.488 nan 8.370 nan 0.000 0.456 222 E N -0.254 119.933 120.200 -0.022 0.000 2.107 222 E HA 0.123 4.473 4.350 0.000 0.000 0.191 222 E C 2.716 179.314 176.600 -0.004 0.000 0.982 222 E CA 0.638 57.030 56.400 -0.013 0.000 0.809 222 E CB -0.086 29.607 29.700 -0.011 0.000 0.756 222 E HN 0.534 nan 8.360 nan 0.000 0.459 223 A N 1.684 124.504 122.820 0.000 0.000 1.972 223 A HA -0.174 4.146 4.320 0.000 0.000 0.219 223 A C 2.057 179.621 177.584 -0.033 0.000 1.169 223 A CA 1.069 53.126 52.037 0.034 0.000 0.635 223 A CB -0.352 18.707 19.000 0.099 0.000 0.810 223 A HN 0.068 nan 8.150 nan 0.000 0.446 224 R N -1.564 118.830 120.500 -0.176 0.000 2.091 224 R HA -0.180 4.160 4.340 0.000 0.000 0.238 224 R C 2.235 178.447 176.300 -0.147 0.000 1.136 224 R CA 1.740 57.615 56.100 -0.374 0.000 0.959 224 R CB -0.540 29.488 30.300 -0.454 0.000 0.856 224 R HN 0.842 nan 8.270 nan 0.000 0.437 225 H N 0.571 119.548 119.070 -0.155 0.000 2.276 225 H HA -0.059 4.497 4.556 0.000 0.000 0.301 225 H C 1.936 177.129 175.328 -0.224 0.000 1.073 225 H CA 1.873 57.836 56.048 -0.141 0.000 1.311 225 H CB -0.272 29.410 29.762 -0.133 0.000 1.379 225 H HN -0.107 nan 8.280 nan 0.000 0.494 226 V N 0.246 119.970 119.914 -0.318 0.000 2.231 226 V HA -0.359 3.761 4.120 0.000 0.000 0.250 226 V C 2.141 177.721 176.094 -0.857 0.000 1.058 226 V CA 2.389 64.286 62.300 -0.672 0.000 1.022 226 V CB -0.837 30.563 31.823 -0.704 0.000 0.640 226 V HN 0.520 nan 8.190 nan 0.000 0.445 227 Y N 0.770 120.871 120.300 -0.333 0.000 2.457 227 Y HA -0.092 4.458 4.550 0.000 0.000 0.292 227 Y C 2.667 178.583 175.900 0.028 0.000 1.125 227 Y CA 1.122 59.144 58.100 -0.131 0.000 1.254 227 Y CB -0.386 38.068 38.460 -0.009 0.000 1.012 227 Y HN 0.429 nan 8.280 nan 0.000 0.555 228 S N -2.132 113.604 115.700 0.060 0.000 2.478 228 S HA -0.075 4.395 4.470 0.000 0.000 0.222 228 S C 1.833 176.451 174.600 0.030 0.000 1.008 228 S CA 0.920 59.195 58.200 0.126 0.000 0.928 228 S CB -0.684 62.598 63.200 0.136 0.000 0.781 228 S HN 0.491 nan 8.310 nan 0.000 0.518 229 T N -2.576 111.832 114.554 -0.243 0.000 3.034 229 T HA 0.482 4.832 4.350 0.000 0.000 0.248 229 T C 1.534 175.915 174.700 -0.530 0.000 1.040 229 T CA 0.725 62.634 62.100 -0.318 0.000 1.107 229 T CB -0.285 68.269 68.868 -0.524 0.000 0.932 229 T HN 1.221 nan 8.240 nan 0.000 0.474 230 G N 1.774 109.986 108.800 -0.979 0.000 2.203 230 G HA2 -0.153 3.807 3.960 0.000 0.000 0.231 230 G HA3 -0.153 3.807 3.960 0.000 0.000 0.231 230 G C -0.382 173.950 174.900 -0.948 0.000 1.058 230 G CA -0.014 44.103 45.100 -1.638 0.000 0.781 230 G HN 0.707 nan 8.290 nan 0.000 0.496 231 D N -0.228 119.656 120.400 -0.861 0.000 2.499 231 D HA 0.511 5.151 4.640 0.000 0.000 0.225 231 D C 0.793 176.766 176.300 -0.546 0.000 1.124 231 D CA -0.963 52.736 54.000 -0.502 0.000 0.938 231 D CB -0.379 40.255 40.800 -0.276 0.000 1.014 231 D HN 0.099 nan 8.370 nan 0.000 0.517 232 F N 0.788 120.593 119.950 -0.242 0.000 2.693 232 F HA 0.281 4.808 4.527 0.000 0.000 0.303 232 F C 2.194 177.925 175.800 -0.114 0.000 1.143 232 F CA -0.249 57.636 58.000 -0.192 0.000 1.389 232 F CB 0.688 39.577 39.000 -0.185 0.000 1.060 232 F HN 0.450 nan 8.300 nan 0.000 0.535 233 G N -0.010 108.792 108.800 0.003 0.000 3.088 233 G HA2 0.208 4.168 3.960 0.000 0.000 0.217 233 G HA3 0.208 4.168 3.960 0.000 0.000 0.217 233 G C 0.455 175.345 174.900 -0.016 0.000 1.159 233 G CA 0.210 45.312 45.100 0.003 0.000 0.760 233 G HN 0.148 nan 8.290 nan 0.000 0.550 234 V N -1.890 118.005 119.914 -0.032 0.000 2.775 234 V HA 0.365 4.485 4.120 0.000 0.000 0.299 234 V C 1.602 177.681 176.094 -0.025 0.000 1.062 234 V CA -1.005 61.274 62.300 -0.035 0.000 1.063 234 V CB 1.279 33.075 31.823 -0.044 0.000 0.994 234 V HN 0.107 nan 8.190 nan 0.000 0.483 235 R N 3.888 124.367 120.500 -0.034 0.000 2.112 235 R HA -0.150 4.191 4.340 0.000 0.000 0.242 235 R C 2.336 178.611 176.300 -0.042 0.000 1.137 235 R CA 1.959 58.032 56.100 -0.044 0.000 0.944 235 R CB -1.772 28.501 30.300 -0.046 0.000 0.857 235 R HN 1.007 nan 8.270 nan 0.000 0.435 236 G N 0.792 109.592 108.800 0.000 0.000 2.469 236 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 236 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 236 G C 1.642 176.606 174.900 0.107 0.000 1.150 236 G CA 1.281 46.426 45.100 0.075 0.000 0.763 236 G HN 0.497 nan 8.290 nan 0.000 0.561 237 A N 0.437 123.298 122.820 0.068 0.000 1.968 237 A HA 0.095 4.415 4.320 0.000 0.000 0.217 237 A C 2.445 180.089 177.584 0.099 0.000 1.169 237 A CA 1.253 53.354 52.037 0.108 0.000 0.638 237 A CB -0.262 18.777 19.000 0.065 0.000 0.812 237 A HN 0.341 nan 8.150 nan 0.000 0.446 238 R N -1.079 119.440 120.500 0.031 0.000 2.092 238 R HA -0.025 4.316 4.340 0.000 0.000 0.231 238 R C 1.700 177.976 176.300 -0.040 0.000 1.119 238 R CA 0.971 57.074 56.100 0.006 0.000 0.970 238 R CB -0.406 29.881 30.300 -0.022 0.000 0.864 238 R HN 0.365 nan 8.270 nan 0.000 0.440 239 L N -0.056 121.074 121.223 -0.156 0.000 2.109 239 L HA 0.006 4.346 4.340 0.000 0.000 0.207 239 L C 2.357 179.137 176.870 -0.150 0.000 1.086 239 L CA 1.718 56.292 54.840 -0.443 0.000 0.760 239 L CB -1.234 40.174 42.059 -1.085 0.000 0.910 239 L HN 0.218 nan 8.230 nan 0.000 0.437 240 G N -0.633 108.293 108.800 0.209 0.000 2.421 240 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 240 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 240 G C 1.719 176.847 174.900 0.379 0.000 1.171 240 G CA 0.792 46.208 45.100 0.526 0.000 0.775 240 G HN 0.360 nan 8.290 nan 0.000 0.543 241 I N 0.231 120.935 120.570 0.223 0.000 2.226 241 I HA -0.130 4.040 4.170 0.000 0.000 0.245 241 I C 2.778 179.034 176.117 0.231 0.000 1.100 241 I CA 1.098 62.507 61.300 0.181 0.000 1.374 241 I CB -0.156 37.892 38.000 0.081 0.000 1.057 241 I HN 0.134 nan 8.210 nan 0.000 0.413 242 E N 0.613 120.920 120.200 0.177 0.000 2.077 242 E HA -0.265 4.085 4.350 0.000 0.000 0.193 242 E C 2.098 178.875 176.600 0.296 0.000 0.989 242 E CA 1.513 58.011 56.400 0.163 0.000 0.800 242 E CB -0.306 29.432 29.700 0.062 0.000 0.746 242 E HN 0.461 nan 8.360 nan 0.000 0.452 243 Y N 0.719 121.163 120.300 0.240 0.000 2.097 243 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 243 Y C 2.191 178.283 175.900 0.320 0.000 1.152 243 Y CA 1.727 60.034 58.100 0.344 0.000 1.136 243 Y CB -1.208 37.570 38.460 0.530 0.000 0.975 243 Y HN 0.085 nan 8.280 nan 0.000 0.498 244 F N 0.753 120.750 119.950 0.078 0.000 2.095 244 F HA -0.182 4.345 4.527 0.000 0.000 0.298 244 F C 2.340 178.145 175.800 0.009 0.000 1.104 244 F CA 2.120 60.079 58.000 -0.069 0.000 1.232 244 F CB -0.890 38.049 39.000 -0.101 0.000 0.987 244 F HN 0.067 nan 8.300 nan 0.000 0.475 245 A N -0.750 122.088 122.820 0.030 0.000 1.933 245 A HA -0.255 4.065 4.320 0.000 0.000 0.218 245 A C 2.337 179.912 177.584 -0.016 0.000 1.175 245 A CA 1.838 53.849 52.037 -0.043 0.000 0.628 245 A CB -1.449 17.607 19.000 0.094 0.000 0.814 245 A HN 0.725 nan 8.150 nan 0.000 0.444 246 H N -0.434 118.621 119.070 -0.024 0.000 2.363 246 H HA 0.004 4.560 4.556 0.000 0.000 0.301 246 H C 1.947 177.239 175.328 -0.060 0.000 1.074 246 H CA 1.361 57.413 56.048 0.006 0.000 1.354 246 H CB -0.025 29.807 29.762 0.117 0.000 1.397 246 H HN 0.420 nan 8.280 nan 0.000 0.516 247 L N 0.425 121.518 121.223 -0.217 0.000 2.017 247 L HA -0.191 4.149 4.340 0.000 0.000 0.208 247 L C 2.977 179.618 176.870 -0.382 0.000 1.073 247 L CA 1.312 55.941 54.840 -0.352 0.000 0.745 247 L CB -0.499 41.353 42.059 -0.344 0.000 0.894 247 L HN 0.274 nan 8.230 nan 0.000 0.432 248 R N 0.531 120.807 120.500 -0.373 0.000 2.094 248 R HA -0.211 4.129 4.340 0.000 0.000 0.239 248 R C 1.693 177.927 176.300 -0.110 0.000 1.137 248 R CA 2.281 58.261 56.100 -0.200 0.000 0.943 248 R CB -0.301 29.755 30.300 -0.407 0.000 0.850 248 R HN 0.315 nan 8.270 nan 0.000 0.433 249 D N -0.065 120.269 120.400 -0.111 0.000 2.350 249 D HA -0.069 4.571 4.640 0.000 0.000 0.216 249 D C 1.176 177.437 176.300 -0.065 0.000 0.968 249 D CA 1.107 55.078 54.000 -0.047 0.000 0.894 249 D CB 0.104 40.905 40.800 0.002 0.000 0.909 249 D HN 0.423 nan 8.370 nan 0.000 0.520 250 A N -0.438 122.296 122.820 -0.144 0.000 2.275 250 A HA 0.454 4.774 4.320 0.000 0.000 0.212 250 A C 1.700 179.212 177.584 -0.121 0.000 1.201 250 A CA 0.789 52.735 52.037 -0.152 0.000 0.843 250 A CB 0.017 18.859 19.000 -0.264 0.000 0.873 250 A HN 0.199 nan 8.150 nan 0.000 0.492 251 G N -1.536 107.200 108.800 -0.106 0.000 2.131 251 G HA2 -0.236 3.725 3.960 0.000 0.000 0.223 251 G HA3 -0.236 3.725 3.960 0.000 0.000 0.223 251 G C 0.814 175.642 174.900 -0.120 0.000 0.990 251 G CA 0.338 45.397 45.100 -0.068 0.000 0.671 251 G HN 0.581 nan 8.290 nan 0.000 0.521 252 V N -0.537 119.215 119.914 -0.269 0.000 2.490 252 V HA 0.105 4.226 4.120 0.000 0.000 0.250 252 V C 1.520 177.393 176.094 -0.369 0.000 1.061 252 V CA 1.661 63.720 62.300 -0.402 0.000 1.064 252 V CB -0.543 30.885 31.823 -0.658 0.000 0.670 252 V HN 0.357 nan 8.190 nan 0.000 0.461 253 F N -0.311 119.691 119.950 0.086 0.000 2.403 253 F HA 0.684 5.211 4.527 0.000 0.000 0.326 253 F C 0.731 176.585 175.800 0.090 0.000 1.081 253 F CA -1.168 56.917 58.000 0.141 0.000 1.041 253 F CB 0.354 39.496 39.000 0.238 0.000 1.234 253 F HN -0.052 nan 8.300 nan 0.000 0.503 254 A N 1.092 124.081 122.820 0.281 0.000 2.466 254 A HA 0.116 4.436 4.320 0.000 0.000 0.238 254 A C -0.013 177.652 177.584 0.135 0.000 1.074 254 A CA -0.571 51.559 52.037 0.154 0.000 0.774 254 A CB -0.175 18.893 19.000 0.113 0.000 1.015 254 A HN 0.689 nan 8.150 nan 0.000 0.498 255 D N 1.256 121.707 120.400 0.087 0.000 2.472 255 D HA 0.130 4.770 4.640 0.000 0.000 0.237 255 D C 0.221 176.556 176.300 0.059 0.000 1.141 255 D CA 0.870 54.913 54.000 0.071 0.000 0.875 255 D CB 0.362 41.189 40.800 0.046 0.000 1.192 255 D HN 0.581 nan 8.370 nan 0.000 0.450 256 K N 0.149 120.584 120.400 0.059 0.000 3.071 256 K HA -0.252 4.068 4.320 0.000 0.000 0.265 256 K C 0.891 177.501 176.600 0.017 0.000 1.060 256 K CA 0.534 56.843 56.287 0.038 0.000 0.767 256 K CB -1.816 30.696 32.500 0.020 0.000 1.241 256 K HN 0.451 nan 8.250 nan 0.000 0.486 257 A N 1.794 124.636 122.820 0.037 0.000 1.978 257 A HA -0.274 4.046 4.320 0.000 0.000 0.220 257 A C 2.350 179.834 177.584 -0.166 0.000 1.170 257 A CA 1.746 53.748 52.037 -0.058 0.000 0.636 257 A CB -0.332 18.663 19.000 -0.007 0.000 0.810 257 A HN 0.635 nan 8.150 nan 0.000 0.448 258 Q N -0.382 119.390 119.800 -0.047 0.000 2.248 258 Q HA -0.126 4.214 4.340 0.000 0.000 0.208 258 Q C 1.500 177.451 176.000 -0.082 0.000 0.984 258 Q CA 1.949 57.726 55.803 -0.044 0.000 0.875 258 Q CB -0.905 27.869 28.738 0.060 0.000 0.910 258 Q HN 0.496 nan 8.270 nan 0.000 0.433 259 G N 0.706 109.465 108.800 -0.067 0.000 3.126 259 G HA2 0.345 4.305 3.960 0.000 0.000 0.224 259 G HA3 0.345 4.305 3.960 0.000 0.000 0.224 259 G C 0.440 175.290 174.900 -0.083 0.000 1.142 259 G CA -0.457 44.606 45.100 -0.061 0.000 0.759 259 G HN 0.128 nan 8.290 nan 0.000 0.550 260 L N 0.978 122.126 121.223 -0.125 0.000 2.439 260 L HA 0.574 4.914 4.340 0.000 0.000 0.259 260 L C 1.004 177.774 176.870 -0.167 0.000 1.129 260 L CA -0.500 54.262 54.840 -0.130 0.000 0.803 260 L CB 1.553 43.529 42.059 -0.138 0.000 1.161 260 L HN 0.169 nan 8.230 nan 0.000 0.462 261 T N -3.918 110.548 114.554 -0.147 0.000 2.742 261 T HA 0.150 4.500 4.350 0.000 0.000 0.282 261 T C 0.734 175.314 174.700 -0.199 0.000 1.025 261 T CA -0.133 61.866 62.100 -0.169 0.000 1.020 261 T CB 1.404 70.218 68.868 -0.091 0.000 1.317 261 T HN 0.404 nan 8.240 nan 0.000 0.538 262 S N -0.306 115.252 115.700 -0.236 0.000 2.419 262 S HA -0.112 4.358 4.470 0.000 0.000 0.233 262 S C 1.295 175.834 174.600 -0.103 0.000 1.016 262 S CA 1.740 59.793 58.200 -0.244 0.000 0.974 262 S CB -1.038 62.044 63.200 -0.197 0.000 0.786 262 S HN 0.672 nan 8.310 nan 0.000 0.492 263 D N 1.230 121.599 120.400 -0.053 0.000 2.091 263 D HA 0.049 4.690 4.640 0.000 0.000 0.199 263 D C 1.302 177.586 176.300 -0.026 0.000 0.980 263 D CA 0.634 54.622 54.000 -0.020 0.000 0.831 263 D CB -0.680 40.117 40.800 -0.005 0.000 0.987 263 D HN 0.343 nan 8.370 nan 0.000 0.460 267 T N 2.298 116.879 114.554 0.046 0.000 2.812 267 T HA 0.009 4.359 4.350 0.000 0.000 0.264 267 T C 1.925 176.660 174.700 0.060 0.000 1.042 267 T CA 1.840 63.967 62.100 0.046 0.000 1.140 267 T CB -0.291 68.591 68.868 0.024 0.000 0.870 267 T HN 0.518 nan 8.240 nan 0.000 0.445 268 Q N -0.244 119.595 119.800 0.065 0.000 2.050 268 Q HA -0.087 4.254 4.340 0.000 0.000 0.202 268 Q C 2.023 178.078 176.000 0.091 0.000 0.980 268 Q CA 1.453 57.296 55.803 0.066 0.000 0.840 268 Q CB -0.314 28.464 28.738 0.067 0.000 0.898 268 Q HN 0.497 nan 8.270 nan 0.000 0.424 269 F N 1.818 121.769 119.950 0.001 0.000 2.234 269 F HA -0.108 4.419 4.527 0.000 0.000 0.299 269 F C 1.626 177.434 175.800 0.014 0.000 1.087 269 F CA 0.987 58.992 58.000 0.009 0.000 1.340 269 F CB 0.070 39.069 39.000 -0.001 0.000 1.031 269 F HN 0.029 nan 8.300 nan 0.000 0.500 270 N N -0.485 118.330 118.700 0.192 0.000 2.396 270 N HA -0.083 4.657 4.740 0.000 0.000 0.180 270 N C 1.664 177.183 175.510 0.016 0.000 1.028 270 N CA 1.644 54.760 53.050 0.110 0.000 0.893 270 N CB -0.649 37.904 38.487 0.109 0.000 0.967 270 N HN 0.423 nan 8.380 nan 0.000 0.440 271 T N -2.413 112.141 114.554 -0.000 0.000 3.069 271 T HA 0.211 4.561 4.350 0.000 0.000 0.252 271 T C 0.069 174.742 174.700 -0.046 0.000 1.053 271 T CA -0.257 61.835 62.100 -0.014 0.000 0.964 271 T CB 0.069 68.937 68.868 0.000 0.000 1.005 271 T HN 0.128 nan 8.240 nan 0.000 0.532 272 E N 0.719 120.857 120.200 -0.104 0.000 2.340 272 E HA -0.188 4.162 4.350 0.000 0.000 0.240 272 E C 0.192 176.738 176.600 -0.089 0.000 1.154 272 E CA 0.564 56.876 56.400 -0.148 0.000 0.717 272 E CB -1.452 28.184 29.700 -0.108 0.000 1.250 272 E HN 0.722 nan 8.360 nan 0.000 0.386 273 E N -0.818 119.347 120.200 -0.059 0.000 2.473 273 E HA 0.267 4.617 4.350 0.000 0.000 0.204 273 E C 0.351 176.945 176.600 -0.010 0.000 0.994 273 E CA 0.564 56.950 56.400 -0.024 0.000 0.945 273 E CB 0.801 30.499 29.700 -0.004 0.000 0.990 273 E HN 0.333 nan 8.360 nan 0.000 0.493 274 A N 0.099 122.910 122.820 -0.015 0.000 2.454 274 A HA 0.725 5.046 4.320 0.000 0.000 0.302 274 A C 0.018 177.599 177.584 -0.004 0.000 1.079 274 A CA -0.233 51.825 52.037 0.035 0.000 0.731 274 A CB 1.508 20.576 19.000 0.113 0.000 1.299 274 A HN 0.074 nan 8.150 nan 0.000 0.413 275 A N 0.413 123.266 122.820 0.055 0.000 2.252 275 A HA 0.556 4.876 4.320 0.000 0.000 0.213 275 A C 0.248 177.965 177.584 0.222 0.000 1.188 275 A CA 0.665 52.735 52.037 0.055 0.000 0.863 275 A CB 0.056 19.088 19.000 0.053 0.000 0.893 275 A HN 1.115 nan 8.150 nan 0.000 0.495 276 V N 0.109 120.190 119.914 0.277 0.000 3.049 276 V HA 0.569 4.689 4.120 0.000 0.000 0.309 276 V C -1.098 175.105 176.094 0.181 0.000 1.148 276 V CA -0.638 61.786 62.300 0.207 0.000 0.990 276 V CB 1.851 33.681 31.823 0.011 0.000 1.039 276 V HN 0.600 nan 8.190 nan 0.000 0.430 277 Q N 1.258 121.020 119.800 -0.063 0.000 2.313 277 Q HA 0.575 4.915 4.340 0.000 0.000 0.260 277 Q C -1.318 174.596 176.000 -0.145 0.000 0.972 277 Q CA -0.369 55.358 55.803 -0.126 0.000 0.886 277 Q CB 1.911 30.446 28.738 -0.339 0.000 1.373 277 Q HN 0.676 nan 8.270 nan 0.000 0.416 278 S N 2.242 117.960 115.700 0.030 0.000 2.465 278 S HA 0.861 5.331 4.470 0.000 0.000 0.279 278 S C -0.702 173.960 174.600 0.103 0.000 1.201 278 S CA 0.584 58.861 58.200 0.128 0.000 1.053 278 S CB 0.517 63.852 63.200 0.226 0.000 0.953 278 S HN 0.902 nan 8.310 nan 0.000 0.488 282 S N 1.961 117.528 115.700 -0.222 0.000 2.420 282 S HA 0.063 4.533 4.470 0.000 0.000 0.237 282 S C 1.821 176.324 174.600 -0.162 0.000 1.023 282 S CA 1.774 59.850 58.200 -0.207 0.000 0.991 282 S CB -0.676 62.394 63.200 -0.217 0.000 0.792 282 S HN 1.044 nan 8.310 nan 0.000 0.488 283 A N 0.615 123.324 122.820 -0.185 0.000 1.984 283 A HA 0.346 4.666 4.320 0.000 0.000 0.214 283 A C 1.989 179.502 177.584 -0.119 0.000 1.173 283 A CA 0.404 52.357 52.037 -0.141 0.000 0.673 283 A CB -0.401 18.493 19.000 -0.176 0.000 0.830 283 A HN 0.541 nan 8.150 nan 0.000 0.453 284 L N -0.496 120.643 121.223 -0.141 0.000 2.376 284 L HA -0.087 4.253 4.340 0.000 0.000 0.219 284 L C 2.801 179.659 176.870 -0.020 0.000 1.133 284 L CA 0.638 55.416 54.840 -0.103 0.000 0.816 284 L CB -0.417 41.575 42.059 -0.112 0.000 0.933 284 L HN 0.432 nan 8.230 nan 0.000 0.449 285 A N -0.461 122.351 122.820 -0.013 0.000 2.015 285 A HA -0.154 4.166 4.320 0.000 0.000 0.219 285 A C 2.082 179.738 177.584 0.119 0.000 1.163 285 A CA 1.252 53.340 52.037 0.085 0.000 0.646 285 A CB -0.136 18.871 19.000 0.011 0.000 0.806 285 A HN 0.055 nan 8.150 nan 0.000 0.448 286 K N 0.576 121.009 120.400 0.055 0.000 2.570 286 K HA 0.291 4.611 4.320 0.000 0.000 0.210 286 K C -0.579 176.054 176.600 0.054 0.000 1.048 286 K CA -0.264 56.058 56.287 0.058 0.000 1.167 286 K CB -0.690 31.833 32.500 0.039 0.000 0.892 286 K HN 0.174 nan 8.250 nan 0.000 0.480 287 V N 3.471 123.423 119.914 0.062 0.000 2.488 287 V HA 0.156 4.277 4.120 0.000 0.000 0.277 287 V C -2.037 174.095 176.094 0.063 0.000 1.046 287 V CA -1.651 60.705 62.300 0.094 0.000 0.986 287 V CB 0.773 32.680 31.823 0.139 0.000 0.989 287 V HN 0.232 nan 8.190 nan 0.000 0.475 288 P HA 0.069 nan 4.420 nan 0.000 0.263 288 P C 1.065 178.360 177.300 -0.009 0.000 1.168 288 P CA 1.032 64.143 63.100 0.018 0.000 0.759 288 P CB 0.501 32.210 31.700 0.015 0.000 0.782 289 E N 4.173 124.359 120.200 -0.022 0.000 2.097 289 E HA -0.307 4.043 4.350 0.000 0.000 0.196 289 E C 1.817 178.371 176.600 -0.076 0.000 1.000 289 E CA 1.754 58.128 56.400 -0.043 0.000 0.804 289 E CB -0.958 28.717 29.700 -0.042 0.000 0.740 289 E HN 0.431 nan 8.360 nan 0.000 0.454 290 K N 0.221 120.579 120.400 -0.070 0.000 1.991 290 K HA -0.106 4.214 4.320 0.000 0.000 0.212 290 K C 2.288 178.731 176.600 -0.261 0.000 1.049 290 K CA 1.788 58.017 56.287 -0.098 0.000 0.932 290 K CB -0.734 31.747 32.500 -0.033 0.000 0.717 290 K HN 0.352 nan 8.250 nan 0.000 0.441 291 V N 1.502 121.292 119.914 -0.207 0.000 2.407 291 V HA -0.198 3.922 4.120 0.000 0.000 0.248 291 V C 2.547 178.433 176.094 -0.346 0.000 1.055 291 V CA 1.872 63.994 62.300 -0.297 0.000 1.049 291 V CB -0.848 30.927 31.823 -0.079 0.000 0.662 291 V HN 0.435 nan 8.190 nan 0.000 0.455 292 A N 0.586 123.316 122.820 -0.150 0.000 2.121 292 A HA 0.007 4.327 4.320 0.000 0.000 0.218 292 A C 2.337 179.853 177.584 -0.113 0.000 1.154 292 A CA 1.455 53.457 52.037 -0.057 0.000 0.679 292 A CB -0.903 18.096 19.000 -0.001 0.000 0.795 292 A HN 0.530 nan 8.150 nan 0.000 0.458 293 G N -0.160 108.500 108.800 -0.233 0.000 2.432 293 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 293 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 293 G C 0.948 175.800 174.900 -0.080 0.000 1.135 293 G CA 1.015 46.023 45.100 -0.154 0.000 0.767 293 G HN 0.910 nan 8.290 nan 0.000 0.550 294 H N -0.934 118.156 119.070 0.034 0.000 2.500 294 H HA 0.460 5.016 4.556 0.000 0.000 0.243 294 H C -1.022 174.341 175.328 0.059 0.000 1.318 294 H CA -0.426 55.642 56.048 0.034 0.000 1.077 294 H CB -0.232 29.537 29.762 0.012 0.000 1.748 294 H HN -0.082 nan 8.280 nan 0.000 0.556 295 T N 1.178 115.819 114.554 0.145 0.000 2.916 295 T HA 0.305 4.655 4.350 0.000 0.000 0.298 295 T C -0.421 174.384 174.700 0.174 0.000 1.031 295 T CA -0.621 61.599 62.100 0.201 0.000 0.993 295 T CB 2.936 71.939 68.868 0.226 0.000 1.045 295 T HN 0.463 nan 8.240 nan 0.000 0.454 296 E N 1.151 121.479 120.200 0.213 0.000 2.288 296 E HA 0.638 4.988 4.350 0.000 0.000 0.268 296 E C -0.800 175.942 176.600 0.237 0.000 0.885 296 E CA -1.044 55.466 56.400 0.184 0.000 0.767 296 E CB 2.275 32.065 29.700 0.149 0.000 1.220 296 E HN 0.484 nan 8.360 nan 0.000 0.427 297 V N -0.585 119.438 119.914 0.182 0.000 2.547 297 V HA 0.980 5.101 4.120 0.000 0.000 0.299 297 V C 0.151 176.372 176.094 0.212 0.000 1.040 297 V CA -0.165 62.249 62.300 0.189 0.000 0.913 297 V CB 1.182 33.069 31.823 0.107 0.000 0.992 297 V HN 0.779 nan 8.190 nan 0.000 0.449 298 G N 2.268 111.241 108.800 0.289 0.000 2.896 298 G HA2 0.805 4.765 3.960 0.000 0.000 0.247 298 G HA3 0.805 4.765 3.960 0.000 0.000 0.247 298 G C -0.289 174.770 174.900 0.265 0.000 1.187 298 G CA -0.223 45.030 45.100 0.256 0.000 0.837 298 G HN 1.268 nan 8.290 nan 0.000 0.559 299 G N -1.668 107.289 108.800 0.261 0.000 2.735 299 G HA2 0.487 4.448 3.960 0.000 0.000 0.301 299 G HA3 0.487 4.448 3.960 0.000 0.000 0.301 299 G C -1.228 173.868 174.900 0.327 0.000 1.279 299 G CA -0.804 44.445 45.100 0.248 0.000 1.019 299 G HN 0.505 nan 8.290 nan 0.000 0.497 300 W N 1.327 122.712 121.300 0.142 0.000 2.311 300 W HA 0.396 5.056 4.660 0.000 0.000 0.310 300 W C -2.406 174.208 176.519 0.159 0.000 1.274 300 W CA -1.992 55.449 57.345 0.161 0.000 1.215 300 W CB 0.994 30.523 29.460 0.115 0.000 1.227 300 W HN 0.188 nan 8.180 nan 0.000 0.523 301 P HA -0.121 nan 4.420 nan 0.000 0.261 301 P C -0.177 177.176 177.300 0.088 0.000 1.165 301 P CA 0.925 63.933 63.100 -0.154 0.000 0.759 301 P CB 0.393 31.911 31.700 -0.303 0.000 0.772 302 L N 2.208 123.476 121.223 0.074 0.000 2.399 302 L HA 0.539 4.879 4.340 0.000 0.000 0.266 302 L C 0.830 177.659 176.870 -0.069 0.000 1.114 302 L CA -0.702 54.168 54.840 0.050 0.000 0.804 302 L CB 0.849 42.909 42.059 0.001 0.000 1.146 302 L HN 0.355 nan 8.230 nan 0.000 0.451 303 A N 1.185 123.810 122.820 -0.326 0.000 2.306 303 A HA 0.420 4.741 4.320 0.000 0.000 0.330 303 A C -0.819 176.627 177.584 -0.229 0.000 1.146 303 A CA -0.766 50.986 52.037 -0.475 0.000 0.827 303 A CB 0.537 18.886 19.000 -1.086 0.000 1.178 303 A HN 0.672 nan 8.150 nan 0.000 0.490 304 D N 0.711 121.060 120.400 -0.085 0.000 2.455 304 D HA 0.393 5.033 4.640 0.000 0.000 0.241 304 D C 1.194 177.537 176.300 0.072 0.000 1.138 304 D CA 1.944 55.939 54.000 -0.010 0.000 0.877 304 D CB 0.593 41.402 40.800 0.014 0.000 1.187 304 D HN 1.207 nan 8.370 nan 0.000 0.451 305 G N 0.728 109.565 108.800 0.061 0.000 2.137 305 G HA2 -0.088 3.873 3.960 0.000 0.000 0.237 305 G HA3 -0.088 3.873 3.960 0.000 0.000 0.237 305 G C 0.468 175.457 174.900 0.149 0.000 1.002 305 G CA 0.099 45.287 45.100 0.146 0.000 0.702 305 G HN 0.821 nan 8.290 nan 0.000 0.515 306 A N -0.225 122.527 122.820 -0.114 0.000 2.366 306 A HA 0.795 5.116 4.320 0.000 0.000 0.249 306 A C 1.406 178.911 177.584 -0.132 0.000 1.084 306 A CA 0.940 52.776 52.037 -0.334 0.000 0.794 306 A CB 0.664 19.477 19.000 -0.311 0.000 1.034 306 A HN 1.853 nan 8.150 nan 0.000 0.491 307 A N 1.159 123.877 122.820 -0.170 0.000 2.411 307 A HA 0.410 4.730 4.320 0.000 0.000 0.251 307 A C 0.328 177.570 177.584 -0.569 0.000 1.317 307 A CA 0.000 51.878 52.037 -0.266 0.000 0.904 307 A CB -0.428 18.421 19.000 -0.251 0.000 0.993 307 A HN 0.757 nan 8.150 nan 0.000 0.504 308 H N -1.261 117.784 119.070 -0.042 0.000 2.961 308 H HA 0.185 4.741 4.556 0.000 0.000 0.371 308 H C -0.845 174.472 175.328 -0.017 0.000 1.190 308 H CA -0.369 55.669 56.048 -0.017 0.000 1.138 308 H CB 1.668 31.426 29.762 -0.007 0.000 1.816 308 H HN 0.395 nan 8.280 nan 0.000 0.551 309 D N 0.143 120.610 120.400 0.112 0.000 2.339 309 D HA 0.249 4.889 4.640 0.000 0.000 0.217 309 D C 0.946 177.282 176.300 0.060 0.000 1.050 309 D CA 0.027 54.064 54.000 0.061 0.000 0.856 309 D CB 1.027 41.852 40.800 0.042 0.000 0.922 309 D HN 0.567 nan 8.370 nan 0.000 0.518 310 G N 0.447 109.297 108.800 0.084 0.000 2.704 310 G HA2 0.461 4.421 3.960 0.000 0.000 0.293 310 G HA3 0.461 4.421 3.960 0.000 0.000 0.293 310 G C -3.065 171.874 174.900 0.065 0.000 1.421 310 G CA -1.732 43.404 45.100 0.061 0.000 0.870 310 G HN -0.261 nan 8.290 nan 0.000 0.492 311 P HA 0.076 nan 4.420 nan 0.000 0.261 311 P C 0.714 178.071 177.300 0.094 0.000 1.173 311 P CA 0.425 63.581 63.100 0.093 0.000 0.760 311 P CB 0.373 32.125 31.700 0.086 0.000 0.783 312 T N 0.210 114.828 114.554 0.106 0.000 2.882 312 T HA 0.544 4.895 4.350 0.000 0.000 0.287 312 T C 0.310 175.062 174.700 0.088 0.000 1.014 312 T CA -0.585 61.530 62.100 0.025 0.000 1.049 312 T CB 0.958 69.771 68.868 -0.091 0.000 1.001 312 T HN 0.418 nan 8.240 nan 0.000 0.525 313 V N -0.640 119.289 119.914 0.025 0.000 3.087 313 V HA 0.659 4.779 4.120 0.000 0.000 0.306 313 V C -0.599 175.482 176.094 -0.021 0.000 1.187 313 V CA -1.424 60.907 62.300 0.053 0.000 0.999 313 V CB 1.462 33.337 31.823 0.087 0.000 1.049 313 V HN 1.026 nan 8.190 nan 0.000 0.431 314 I N 2.398 122.944 120.570 -0.039 0.000 2.472 314 I HA 0.687 4.857 4.170 0.000 0.000 0.290 314 I C 0.132 176.236 176.117 -0.023 0.000 1.016 314 I CA -0.219 61.002 61.300 -0.133 0.000 1.348 314 I CB 1.516 39.249 38.000 -0.444 0.000 1.417 314 I HN 0.737 nan 8.210 nan 0.000 0.521 315 R N 4.403 124.853 120.500 -0.082 0.000 2.522 315 R HA 0.724 5.064 4.340 0.000 0.000 0.283 315 R C -1.677 174.490 176.300 -0.221 0.000 1.074 315 R CA -0.334 55.674 56.100 -0.153 0.000 0.925 315 R CB 1.869 32.058 30.300 -0.185 0.000 1.205 315 R HN 0.712 nan 8.270 nan 0.000 0.436 316 A N 2.973 125.633 122.820 -0.267 0.000 2.401 316 A HA 0.570 4.890 4.320 0.000 0.000 0.310 316 A C -1.359 176.046 177.584 -0.299 0.000 1.075 316 A CA -0.465 51.461 52.037 -0.185 0.000 0.746 316 A CB 0.917 19.896 19.000 -0.034 0.000 1.277 316 A HN 0.805 nan 8.150 nan 0.000 0.425 317 Y N 0.441 120.796 120.300 0.091 0.000 2.588 317 Y HA 0.136 4.686 4.550 0.000 0.000 0.247 317 Y C 1.758 177.815 175.900 0.261 0.000 1.157 317 Y CA 0.581 58.781 58.100 0.166 0.000 1.215 317 Y CB 0.832 39.401 38.460 0.181 0.000 1.245 317 Y HN 0.669 nan 8.280 nan 0.000 0.534 318 T N -2.068 112.599 114.554 0.188 0.000 3.251 318 T HA 0.316 4.666 4.350 0.000 0.000 0.259 318 T C 0.351 175.157 174.700 0.176 0.000 0.998 318 T CA -0.004 62.106 62.100 0.016 0.000 0.905 318 T CB -0.427 68.177 68.868 -0.441 0.000 1.067 318 T HN -0.118 nan 8.240 nan 0.000 0.569 319 L N 0.956 122.344 121.223 0.275 0.000 2.598 319 L HA 0.428 4.769 4.340 0.000 0.000 0.202 319 L C 1.105 178.175 176.870 0.335 0.000 1.190 319 L CA -0.799 54.186 54.840 0.242 0.000 0.869 319 L CB -0.006 42.189 42.059 0.226 0.000 1.529 319 L HN 0.267 nan 8.230 nan 0.000 0.520 320 I N 0.508 121.190 120.570 0.187 0.000 3.076 320 I HA 0.019 4.189 4.170 0.000 0.000 0.321 320 I C 0.658 176.733 176.117 -0.070 0.000 1.216 320 I CA 0.802 62.101 61.300 -0.002 0.000 1.460 320 I CB -0.785 37.002 38.000 -0.355 0.000 1.313 320 I HN 0.607 nan 8.210 nan 0.000 0.546 321 G N 5.984 114.734 108.800 -0.084 0.000 2.694 321 G HA2 0.669 4.629 3.960 0.000 0.000 0.290 321 G HA3 0.669 4.629 3.960 0.000 0.000 0.290 321 G C -1.424 173.226 174.900 -0.417 0.000 1.386 321 G CA -0.680 44.184 45.100 -0.394 0.000 0.872 321 G HN 0.308 nan 8.290 nan 0.000 0.475 322 F N 0.436 120.286 119.950 -0.168 0.000 2.391 322 F HA 0.537 5.065 4.527 0.000 0.000 0.359 322 F C -0.474 175.352 175.800 0.043 0.000 1.122 322 F CA -0.553 57.450 58.000 0.004 0.000 1.120 322 F CB 1.119 40.075 39.000 -0.072 0.000 1.142 322 F HN 0.289 nan 8.300 nan 0.000 0.483 323 W N 4.399 125.828 121.300 0.214 0.000 2.516 323 W HA 0.730 5.390 4.660 0.000 0.000 0.343 323 W C -0.627 176.003 176.519 0.186 0.000 1.094 323 W CA -0.929 56.534 57.345 0.198 0.000 1.250 323 W CB 0.785 30.355 29.460 0.184 0.000 1.308 323 W HN 0.172 nan 8.180 nan 0.000 0.588 324 I N 2.510 123.313 120.570 0.387 0.000 2.433 324 I HA 0.323 4.493 4.170 0.000 0.000 0.292 324 I C 0.328 176.583 176.117 0.230 0.000 1.001 324 I CA -0.857 60.595 61.300 0.253 0.000 1.119 324 I CB 1.653 39.759 38.000 0.177 0.000 1.289 324 I HN 0.443 nan 8.210 nan 0.000 0.438 325 S N 5.085 120.898 115.700 0.188 0.000 2.722 325 S HA 0.520 4.990 4.470 0.000 0.000 0.292 325 S C -2.179 172.499 174.600 0.130 0.000 1.135 325 S CA -1.339 56.974 58.200 0.189 0.000 1.003 325 S CB 1.837 65.187 63.200 0.250 0.000 1.067 325 S HN 0.305 nan 8.310 nan 0.000 0.546 326 P HA -0.070 nan 4.420 nan 0.000 0.215 326 P C 1.127 178.461 177.300 0.056 0.000 1.153 326 P CA 1.137 64.280 63.100 0.072 0.000 0.853 326 P CB -0.068 31.657 31.700 0.041 0.000 0.788 327 N N -0.769 117.958 118.700 0.045 0.000 2.205 327 N HA -0.098 4.642 4.740 0.000 0.000 0.186 327 N C 1.925 177.457 175.510 0.036 0.000 1.015 327 N CA 1.618 54.686 53.050 0.030 0.000 0.862 327 N CB -1.088 37.410 38.487 0.017 0.000 0.986 327 N HN 0.145 nan 8.380 nan 0.000 0.429 328 G N 0.354 109.186 108.800 0.054 0.000 2.422 328 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 328 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 328 G C 1.685 176.597 174.900 0.020 0.000 1.146 328 G CA 0.664 45.788 45.100 0.039 0.000 0.769 328 G HN 0.207 nan 8.290 nan 0.000 0.547 329 V N 0.736 120.674 119.914 0.039 0.000 2.407 329 V HA -0.147 3.973 4.120 0.000 0.000 0.248 329 V C 2.753 178.885 176.094 0.063 0.000 1.055 329 V CA 1.841 64.173 62.300 0.054 0.000 1.049 329 V CB -0.432 31.463 31.823 0.120 0.000 0.662 329 V HN 0.319 nan 8.190 nan 0.000 0.455 330 R N -0.039 120.490 120.500 0.049 0.000 2.323 330 R HA 0.023 4.363 4.340 0.000 0.000 0.198 330 R C 1.705 178.022 176.300 0.029 0.000 0.988 330 R CA 0.566 56.690 56.100 0.040 0.000 1.041 330 R CB -0.058 30.260 30.300 0.029 0.000 0.926 330 R HN 0.349 nan 8.270 nan 0.000 0.476 331 K N 0.294 120.707 120.400 0.022 0.000 2.734 331 K HA 0.111 4.431 4.320 0.000 0.000 0.200 331 K C 0.637 177.239 176.600 0.003 0.000 1.120 331 K CA -0.088 56.203 56.287 0.008 0.000 1.067 331 K CB 0.451 32.947 32.500 -0.005 0.000 0.771 331 K HN -0.061 nan 8.250 nan 0.000 0.481 332 I N 2.489 123.074 120.570 0.025 0.000 2.335 332 I HA -0.286 3.884 4.170 0.000 0.000 0.251 332 I C 2.135 178.270 176.117 0.031 0.000 1.129 332 I CA 1.797 63.118 61.300 0.035 0.000 1.402 332 I CB 0.151 38.207 38.000 0.094 0.000 1.069 332 I HN 0.343 nan 8.210 nan 0.000 0.424 333 E N -0.250 119.962 120.200 0.020 0.000 2.107 333 E HA -0.268 4.082 4.350 0.000 0.000 0.191 333 E C 1.905 178.459 176.600 -0.076 0.000 0.982 333 E CA 1.184 57.570 56.400 -0.023 0.000 0.809 333 E CB -0.708 28.992 29.700 0.000 0.000 0.756 333 E HN 0.645 nan 8.360 nan 0.000 0.459 334 Q N 0.745 120.516 119.800 -0.048 0.000 2.172 334 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 334 Q C 2.437 178.392 176.000 -0.075 0.000 0.964 334 Q CA 1.218 56.996 55.803 -0.041 0.000 0.855 334 Q CB 0.131 28.851 28.738 -0.029 0.000 0.918 334 Q HN 0.139 nan 8.270 nan 0.000 0.444 335 V N 1.313 121.165 119.914 -0.104 0.000 2.307 335 V HA -0.257 3.863 4.120 0.000 0.000 0.245 335 V C 2.243 178.141 176.094 -0.326 0.000 1.045 335 V CA 2.059 64.279 62.300 -0.134 0.000 1.024 335 V CB -0.524 31.262 31.823 -0.062 0.000 0.651 335 V HN 0.445 nan 8.190 nan 0.000 0.449 336 E N 0.310 120.175 120.200 -0.559 0.000 2.160 336 E HA -0.304 4.047 4.350 0.000 0.000 0.195 336 E C 2.262 178.417 176.600 -0.742 0.000 0.991 336 E CA 1.614 57.252 56.400 -1.269 0.000 0.810 336 E CB -0.103 28.726 29.700 -1.453 0.000 0.742 336 E HN 0.549 nan 8.360 nan 0.000 0.466 337 K N -0.350 119.841 120.400 -0.348 0.000 2.002 337 K HA -0.170 4.150 4.320 0.000 0.000 0.209 337 K C 2.055 178.668 176.600 0.021 0.000 1.048 337 K CA 1.504 57.736 56.287 -0.091 0.000 0.930 337 K CB -0.304 32.239 32.500 0.071 0.000 0.714 337 K HN 0.140 nan 8.250 nan 0.000 0.438 338 F N 1.801 121.578 119.950 -0.288 0.000 2.102 338 F HA -0.155 4.372 4.527 0.000 0.000 0.298 338 F C 1.748 177.259 175.800 -0.482 0.000 1.105 338 F CA 1.347 59.004 58.000 -0.572 0.000 1.239 338 F CB -0.239 38.370 39.000 -0.653 0.000 0.991 338 F HN -0.038 nan 8.300 nan 0.000 0.474 339 L N -0.180 120.656 121.223 -0.645 0.000 2.093 339 L HA -0.167 4.173 4.340 0.000 0.000 0.208 339 L C 2.593 179.052 176.870 -0.685 0.000 1.085 339 L CA 1.274 55.538 54.840 -0.960 0.000 0.755 339 L CB -0.768 40.633 42.059 -1.096 0.000 0.904 339 L HN 0.094 nan 8.230 nan 0.000 0.435 340 R N -0.483 119.725 120.500 -0.488 0.000 2.096 340 R HA -0.126 4.215 4.340 0.000 0.000 0.235 340 R C 1.177 177.425 176.300 -0.085 0.000 1.127 340 R CA 0.800 56.750 56.100 -0.250 0.000 0.968 340 R CB -0.403 29.771 30.300 -0.211 0.000 0.861 340 R HN 0.117 nan 8.270 nan 0.000 0.440 344 R N 2.379 122.896 120.500 0.029 0.000 2.570 344 R HA 0.037 4.377 4.340 0.000 0.000 0.277 344 R C -1.922 174.371 176.300 -0.012 0.000 1.039 344 R CA -0.989 55.101 56.100 -0.016 0.000 1.065 344 R CB 0.581 30.817 30.300 -0.107 0.000 0.964 344 R HN -0.092 nan 8.270 nan 0.000 0.428 345 P HA -0.213 nan 4.420 nan 0.000 0.216 345 P C 0.448 177.749 177.300 0.002 0.000 1.153 345 P CA 1.349 64.454 63.100 0.008 0.000 0.858 345 P CB 0.145 31.853 31.700 0.013 0.000 0.789 346 D N -0.536 119.856 120.400 -0.014 0.000 2.127 346 D HA -0.181 4.459 4.640 0.000 0.000 0.190 346 D C 1.715 177.994 176.300 -0.035 0.000 1.000 346 D CA 1.725 55.713 54.000 -0.021 0.000 0.839 346 D CB -0.831 39.951 40.800 -0.029 0.000 0.955 346 D HN -0.104 nan 8.370 nan 0.000 0.446 347 V N -0.222 119.635 119.914 -0.096 0.000 2.358 347 V HA -0.177 3.943 4.120 0.000 0.000 0.246 347 V C 2.713 178.886 176.094 0.131 0.000 1.047 347 V CA 1.380 63.630 62.300 -0.082 0.000 1.035 347 V CB -0.379 31.247 31.823 -0.328 0.000 0.658 347 V HN 0.197 nan 8.190 nan 0.000 0.452 348 V N 0.466 120.469 119.914 0.149 0.000 2.343 348 V HA -0.264 3.856 4.120 0.000 0.000 0.247 348 V C 2.718 178.894 176.094 0.137 0.000 1.051 348 V CA 2.023 64.435 62.300 0.187 0.000 1.036 348 V CB -1.100 30.747 31.823 0.041 0.000 0.654 348 V HN 0.564 nan 8.190 nan 0.000 0.451 349 A N -0.252 122.608 122.820 0.066 0.000 2.019 349 A HA -0.261 4.060 4.320 0.000 0.000 0.219 349 A C 2.303 179.914 177.584 0.045 0.000 1.164 349 A CA 2.023 54.087 52.037 0.045 0.000 0.644 349 A CB -0.522 18.494 19.000 0.026 0.000 0.805 349 A HN 0.482 nan 8.150 nan 0.000 0.449 350 R N -1.342 119.172 120.500 0.023 0.000 2.073 350 R HA -0.097 4.243 4.340 0.000 0.000 0.234 350 R C 1.668 177.927 176.300 -0.069 0.000 1.134 350 R CA 1.830 57.900 56.100 -0.049 0.000 0.952 350 R CB -0.558 29.662 30.300 -0.133 0.000 0.850 350 R HN 0.489 nan 8.270 nan 0.000 0.433 351 F N -0.549 119.417 119.950 0.027 0.000 2.134 351 F HA -0.205 4.322 4.527 0.000 0.000 0.299 351 F C 2.234 177.974 175.800 -0.101 0.000 1.097 351 F CA 1.249 59.240 58.000 -0.014 0.000 1.264 351 F CB -0.542 38.449 39.000 -0.015 0.000 1.001 351 F HN -0.143 nan 8.300 nan 0.000 0.479 352 V N -0.987 118.983 119.914 0.093 0.000 2.244 352 V HA -0.285 3.835 4.120 0.000 0.000 0.244 352 V C 2.292 178.409 176.094 0.037 0.000 1.042 352 V CA 2.408 64.714 62.300 0.010 0.000 1.006 352 V CB -1.112 30.720 31.823 0.015 0.000 0.641 352 V HN 0.324 nan 8.190 nan 0.000 0.446 353 T N -0.312 114.284 114.554 0.070 0.000 2.701 353 T HA -0.161 4.189 4.350 0.000 0.000 0.263 353 T C 1.827 176.650 174.700 0.205 0.000 1.040 353 T CA 1.787 63.958 62.100 0.119 0.000 1.147 353 T CB -0.182 68.727 68.868 0.069 0.000 0.865 353 T HN 0.597 nan 8.240 nan 0.000 0.426 354 E N 0.809 121.087 120.200 0.131 0.000 2.170 354 E HA 0.012 4.362 4.350 0.000 0.000 0.191 354 E C 2.012 178.745 176.600 0.221 0.000 0.981 354 E CA 1.027 57.526 56.400 0.165 0.000 0.830 354 E CB 0.098 29.826 29.700 0.046 0.000 0.775 354 E HN 0.459 nan 8.360 nan 0.000 0.470 355 S N -0.697 115.023 115.700 0.033 0.000 2.650 355 S HA 0.257 4.727 4.470 0.000 0.000 0.240 355 S C 1.219 175.469 174.600 -0.583 0.000 1.007 355 S CA 0.218 58.334 58.200 -0.140 0.000 0.984 355 S CB 0.712 63.894 63.200 -0.030 0.000 0.910 355 S HN 0.267 nan 8.310 nan 0.000 0.509 356 G N 1.664 110.057 108.800 -0.678 0.000 2.356 356 G HA2 -0.290 3.671 3.960 0.000 0.000 0.296 356 G HA3 -0.290 3.671 3.960 0.000 0.000 0.296 356 G C -0.030 174.586 174.900 -0.473 0.000 1.022 356 G CA 0.268 44.888 45.100 -0.800 0.000 0.961 356 G HN 0.643 nan 8.290 nan 0.000 0.510 357 R N 0.449 120.752 120.500 -0.328 0.000 2.349 357 R HA 0.492 4.832 4.340 0.000 0.000 0.299 357 R C 0.485 176.611 176.300 -0.289 0.000 1.027 357 R CA -0.485 55.391 56.100 -0.373 0.000 0.958 357 R CB 0.564 30.577 30.300 -0.479 0.000 1.047 357 R HN 0.290 nan 8.270 nan 0.000 0.468 361 L N 0.619 121.806 121.223 -0.060 0.000 2.332 361 L HA 0.597 4.937 4.340 0.000 0.000 0.269 361 L C 0.339 177.170 176.870 -0.063 0.000 1.016 361 L CA -1.114 53.658 54.840 -0.113 0.000 0.809 361 L CB 1.113 43.028 42.059 -0.240 0.000 1.280 361 L HN 0.216 nan 8.230 nan 0.000 0.447 362 R N 0.790 121.260 120.500 -0.051 0.000 2.389 362 R HA 0.444 4.785 4.340 0.000 0.000 0.295 362 R C -0.329 175.959 176.300 -0.019 0.000 1.075 362 R CA -0.077 56.011 56.100 -0.020 0.000 1.005 362 R CB 0.951 31.247 30.300 -0.006 0.000 0.987 362 R HN 0.762 nan 8.270 nan 0.000 0.452 363 T N -1.704 112.847 114.554 -0.006 0.000 2.830 363 T HA 0.176 4.526 4.350 0.000 0.000 0.322 363 T C -0.557 174.149 174.700 0.009 0.000 1.501 363 T CA -0.987 61.112 62.100 -0.002 0.000 1.036 363 T CB 1.644 70.507 68.868 -0.009 0.000 1.379 363 T HN 0.458 nan 8.240 nan 0.000 0.493 364 D N 0.711 121.119 120.400 0.013 0.000 2.369 364 D HA 0.488 5.128 4.640 0.000 0.000 0.211 364 D C 0.993 177.304 176.300 0.019 0.000 1.077 364 D CA 0.012 54.022 54.000 0.017 0.000 0.842 364 D CB 0.415 41.225 40.800 0.017 0.000 0.947 364 D HN 0.910 nan 8.370 nan 0.000 0.509 365 A N 0.479 123.309 122.820 0.017 0.000 2.386 365 A HA 0.500 4.821 4.320 0.000 0.000 0.248 365 A C -0.083 177.515 177.584 0.025 0.000 1.082 365 A CA -0.119 51.931 52.037 0.022 0.000 0.789 365 A CB 0.637 19.651 19.000 0.023 0.000 1.025 365 A HN 0.047 nan 8.150 nan 0.000 0.490 366 V N 1.071 121.005 119.914 0.033 0.000 2.841 366 V HA 0.258 4.379 4.120 0.000 0.000 0.310 366 V C 0.332 176.463 176.094 0.062 0.000 1.090 366 V CA -0.563 61.760 62.300 0.039 0.000 0.930 366 V CB 2.285 34.131 31.823 0.037 0.000 1.014 366 V HN 0.862 nan 8.190 nan 0.000 0.425 367 S N 1.887 117.633 115.700 0.075 0.000 4.085 367 S HA 0.025 4.495 4.470 0.000 0.000 0.189 367 S C 1.053 175.755 174.600 0.170 0.000 1.392 367 S CA 0.098 58.391 58.200 0.155 0.000 0.972 367 S CB -0.631 62.645 63.200 0.127 0.000 1.482 367 S HN 0.972 nan 8.310 nan 0.000 0.446 368 T N -1.266 113.349 114.554 0.103 0.000 3.820 368 T HA 0.404 4.754 4.350 0.000 0.000 0.224 368 T C 1.086 175.797 174.700 0.018 0.000 0.869 368 T CA -0.061 62.073 62.100 0.057 0.000 0.932 368 T CB 0.022 68.910 68.868 0.033 0.000 1.259 368 T HN 0.431 nan 8.240 nan 0.000 0.676 369 G N 0.460 109.266 108.800 0.010 0.000 2.818 369 G HA2 0.314 4.274 3.960 0.000 0.000 0.170 369 G HA3 0.314 4.274 3.960 0.000 0.000 0.170 369 G C -0.090 174.506 174.900 -0.507 0.000 1.345 369 G CA -0.555 44.406 45.100 -0.233 0.000 0.861 369 G HN 0.499 nan 8.290 nan 0.000 0.936 370 F N 2.150 122.093 119.950 -0.013 0.000 2.622 370 F HA 0.357 4.884 4.527 0.000 0.000 0.338 370 F C -1.298 174.494 175.800 -0.014 0.000 1.334 370 F CA -2.329 55.661 58.000 -0.017 0.000 1.179 370 F CB 1.789 40.774 39.000 -0.025 0.000 1.471 370 F HN -0.136 nan 8.300 nan 0.000 0.576 371 P HA -0.316 nan 4.420 nan 0.000 0.222 371 P C 1.698 179.039 177.300 0.069 0.000 1.147 371 P CA 2.013 65.147 63.100 0.057 0.000 0.958 371 P CB 0.371 32.085 31.700 0.023 0.000 0.788 372 L N -1.463 119.802 121.223 0.069 0.000 2.131 372 L HA -0.124 4.216 4.340 0.000 0.000 0.210 372 L C 2.847 179.744 176.870 0.046 0.000 1.092 372 L CA 1.171 56.044 54.840 0.055 0.000 0.759 372 L CB -1.046 41.038 42.059 0.041 0.000 0.903 372 L HN -0.128 nan 8.230 nan 0.000 0.435 373 V N 0.454 120.405 119.914 0.062 0.000 2.261 373 V HA -0.197 3.923 4.120 0.000 0.000 0.246 373 V C 2.692 178.810 176.094 0.040 0.000 1.047 373 V CA 2.099 64.417 62.300 0.030 0.000 1.015 373 V CB -1.323 30.516 31.823 0.026 0.000 0.642 373 V HN 0.547 nan 8.190 nan 0.000 0.446 374 G N -0.434 108.411 108.800 0.074 0.000 2.442 374 G HA2 -0.217 3.744 3.960 0.000 0.000 0.219 374 G HA3 -0.217 3.744 3.960 0.000 0.000 0.219 374 G C 1.730 176.659 174.900 0.048 0.000 1.141 374 G CA 1.078 46.215 45.100 0.062 0.000 0.763 374 G HN 0.622 nan 8.290 nan 0.000 0.554 375 A N 0.939 123.790 122.820 0.051 0.000 1.969 375 A HA 0.351 4.671 4.320 0.000 0.000 0.218 375 A C 2.736 180.350 177.584 0.050 0.000 1.169 375 A CA 2.017 54.084 52.037 0.051 0.000 0.635 375 A CB -0.541 18.494 19.000 0.057 0.000 0.810 375 A HN 0.726 nan 8.150 nan 0.000 0.445 376 A N -0.605 122.241 122.820 0.044 0.000 1.968 376 A HA -0.115 4.205 4.320 0.000 0.000 0.217 376 A C 2.018 179.626 177.584 0.040 0.000 1.169 376 A CA 1.321 53.385 52.037 0.044 0.000 0.638 376 A CB -0.413 18.604 19.000 0.028 0.000 0.812 376 A HN 0.647 nan 8.150 nan 0.000 0.446 377 Q N -0.606 119.213 119.800 0.032 0.000 2.297 377 Q HA -0.008 4.332 4.340 0.000 0.000 0.204 377 Q C 1.641 177.664 176.000 0.040 0.000 0.962 377 Q CA 0.721 56.543 55.803 0.031 0.000 0.879 377 Q CB -0.029 28.722 28.738 0.022 0.000 0.947 377 Q HN 0.565 nan 8.270 nan 0.000 0.462 378 R N -0.163 120.362 120.500 0.041 0.000 2.317 378 R HA 0.045 4.385 4.340 0.000 0.000 0.208 378 R C 1.413 177.740 176.300 0.045 0.000 0.914 378 R CA -0.127 55.997 56.100 0.041 0.000 1.060 378 R CB 0.131 30.455 30.300 0.039 0.000 1.015 378 R HN 0.133 nan 8.270 nan 0.000 0.498 379 L N 0.407 121.660 121.223 0.051 0.000 1.951 379 L HA -0.205 4.136 4.340 0.000 0.000 0.222 379 L C 1.758 178.659 176.870 0.052 0.000 1.078 379 L CA 2.700 57.573 54.840 0.055 0.000 0.778 379 L CB -1.209 40.888 42.059 0.064 0.000 0.893 379 L HN 0.490 nan 8.230 nan 0.000 0.436 380 G N -2.876 105.957 108.800 0.055 0.000 2.742 380 G HA2 -0.283 3.677 3.960 0.000 0.000 0.255 380 G HA3 -0.283 3.677 3.960 0.000 0.000 0.255 380 G C 0.822 175.755 174.900 0.055 0.000 1.322 380 G CA 0.824 45.956 45.100 0.053 0.000 0.967 380 G HN 0.771 nan 8.290 nan 0.000 0.556 381 S N 0.781 116.510 115.700 0.048 0.000 2.539 381 S HA 0.435 4.905 4.470 0.000 0.000 0.221 381 S C 1.500 176.128 174.600 0.046 0.000 0.987 381 S CA 1.262 59.490 58.200 0.048 0.000 0.929 381 S CB -0.064 63.161 63.200 0.042 0.000 0.832 381 S HN 1.034 nan 8.310 nan 0.000 0.492 382 E N 1.449 121.675 120.200 0.043 0.000 2.463 382 E HA 0.104 4.454 4.350 0.000 0.000 0.191 382 E C 0.309 176.937 176.600 0.047 0.000 1.083 382 E CA 0.367 56.790 56.400 0.039 0.000 0.872 382 E CB -0.695 29.024 29.700 0.032 0.000 0.966 382 E HN 0.551 nan 8.360 nan 0.000 0.491 383 V N -2.886 117.061 119.914 0.056 0.000 2.971 383 V HA 0.667 4.787 4.120 0.000 0.000 0.309 383 V C -0.611 175.517 176.094 0.057 0.000 1.130 383 V CA -0.994 61.342 62.300 0.061 0.000 0.964 383 V CB 2.052 33.918 31.823 0.072 0.000 1.029 383 V HN 0.025 nan 8.190 nan 0.000 0.427 384 S N 2.307 118.032 115.700 0.042 0.000 2.549 384 S HA 0.554 5.024 4.470 0.000 0.000 0.297 384 S C -0.500 174.083 174.600 -0.028 0.000 1.115 384 S CA -0.494 57.728 58.200 0.037 0.000 1.059 384 S CB 1.558 64.806 63.200 0.080 0.000 1.046 384 S HN 0.923 nan 8.310 nan 0.000 0.506 385 Q N 1.856 121.665 119.800 0.015 0.000 2.286 385 Q HA 0.517 4.857 4.340 0.000 0.000 0.257 385 Q C -0.574 175.397 176.000 -0.050 0.000 0.941 385 Q CA -0.466 55.338 55.803 0.000 0.000 0.912 385 Q CB 0.740 29.521 28.738 0.071 0.000 1.192 385 Q HN 0.611 nan 8.270 nan 0.000 0.410 386 V N 1.040 120.899 119.914 -0.092 0.000 3.001 386 V HA 0.585 4.705 4.120 0.000 0.000 0.314 386 V C -0.457 175.588 176.094 -0.081 0.000 1.099 386 V CA -1.219 61.023 62.300 -0.096 0.000 0.989 386 V CB 1.386 33.108 31.823 -0.170 0.000 1.040 386 V HN 0.711 nan 8.190 nan 0.000 0.434 387 L N 1.896 123.078 121.223 -0.069 0.000 2.464 387 L HA 0.353 4.693 4.340 0.000 0.000 0.264 387 L C -0.099 176.673 176.870 -0.164 0.000 1.199 387 L CA -0.165 54.625 54.840 -0.084 0.000 0.818 387 L CB 0.824 42.828 42.059 -0.091 0.000 1.102 387 L HN 0.683 nan 8.230 nan 0.000 0.473 388 L N 4.316 125.468 121.223 -0.118 0.000 2.276 388 L HA 0.427 4.767 4.340 0.000 0.000 0.286 388 L C -1.962 174.853 176.870 -0.093 0.000 1.024 388 L CA -1.493 53.238 54.840 -0.182 0.000 0.826 388 L CB 1.118 43.114 42.059 -0.105 0.000 1.211 388 L HN 0.288 nan 8.230 nan 0.000 0.422 389 P HA -0.082 nan 4.420 nan 0.000 0.220 389 P C 0.562 177.872 177.300 0.017 0.000 1.148 389 P CA 0.940 63.938 63.100 -0.170 0.000 0.803 389 P CB 0.304 31.659 31.700 -0.575 0.000 0.782 390 D N -0.254 120.125 120.400 -0.034 0.000 2.472 390 D HA -0.221 4.419 4.640 0.000 0.000 0.194 390 D C 1.910 178.191 176.300 -0.031 0.000 1.023 390 D CA 2.214 56.200 54.000 -0.023 0.000 0.869 390 D CB -1.354 39.424 40.800 -0.036 0.000 0.997 390 D HN 0.066 nan 8.370 nan 0.000 0.463 391 V N -1.184 118.669 119.914 -0.103 0.000 2.324 391 V HA -0.294 3.826 4.120 0.000 0.000 0.250 391 V C 2.058 177.951 176.094 -0.335 0.000 1.060 391 V CA 1.764 63.889 62.300 -0.292 0.000 1.042 391 V CB -1.397 30.088 31.823 -0.563 0.000 0.650 391 V HN 0.239 nan 8.190 nan 0.000 0.450 392 Y N 0.464 120.753 120.300 -0.017 0.000 2.365 392 Y HA 0.279 4.829 4.550 0.000 0.000 0.293 392 Y C 1.534 177.467 175.900 0.054 0.000 1.119 392 Y CA -0.148 57.963 58.100 0.017 0.000 1.203 392 Y CB -0.551 37.934 38.460 0.040 0.000 1.026 392 Y HN 0.049 nan 8.280 nan 0.000 0.549 393 V N 3.927 123.962 119.914 0.201 0.000 2.485 393 V HA 0.038 4.158 4.120 0.000 0.000 0.287 393 V C -2.047 174.076 176.094 0.048 0.000 1.022 393 V CA -1.837 60.561 62.300 0.162 0.000 1.067 393 V CB 0.184 32.080 31.823 0.121 0.000 0.967 393 V HN 0.011 nan 8.190 nan 0.000 0.479 394 P HA 0.134 nan 4.420 nan 0.000 0.266 394 P C -1.974 175.288 177.300 -0.063 0.000 1.195 394 P CA -1.026 62.060 63.100 -0.023 0.000 0.768 394 P CB 0.154 31.841 31.700 -0.021 0.000 0.838 395 P HA -0.253 nan 4.420 nan 0.000 0.216 395 P C 1.157 178.421 177.300 -0.060 0.000 1.154 395 P CA 1.935 65.011 63.100 -0.040 0.000 0.865 395 P CB -0.284 31.404 31.700 -0.020 0.000 0.789 396 A N -0.651 122.129 122.820 -0.067 0.000 2.125 396 A HA 0.022 4.342 4.320 0.000 0.000 0.219 396 A C 2.087 179.599 177.584 -0.120 0.000 1.156 396 A CA 1.680 53.674 52.037 -0.072 0.000 0.671 396 A CB -1.193 17.775 19.000 -0.053 0.000 0.794 396 A HN 0.231 nan 8.150 nan 0.000 0.459 397 A N -1.130 121.568 122.820 -0.204 0.000 2.308 397 A HA 0.582 4.902 4.320 0.000 0.000 0.217 397 A C 2.090 179.544 177.584 -0.217 0.000 1.216 397 A CA 1.036 52.867 52.037 -0.342 0.000 0.864 397 A CB -0.470 18.011 19.000 -0.864 0.000 0.902 397 A HN 0.726 nan 8.150 nan 0.000 0.499 398 A N 0.028 122.774 122.820 -0.123 0.000 1.835 398 A HA -0.210 4.110 4.320 0.000 0.000 0.215 398 A C 2.138 179.704 177.584 -0.031 0.000 1.199 398 A CA 2.096 54.098 52.037 -0.059 0.000 0.615 398 A CB -0.573 18.403 19.000 -0.040 0.000 0.838 398 A HN 0.475 nan 8.150 nan 0.000 0.444 399 Q N 0.145 119.927 119.800 -0.029 0.000 2.079 399 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 399 Q C -0.805 175.188 176.000 -0.012 0.000 0.974 399 Q CA 2.268 58.064 55.803 -0.012 0.000 0.840 399 Q CB -1.321 27.411 28.738 -0.011 0.000 0.898 399 Q HN 0.460 nan 8.270 nan 0.000 0.430 400 P HA -0.101 nan 4.420 nan 0.000 0.220 400 P C 0.926 178.224 177.300 -0.003 0.000 1.148 400 P CA 0.691 63.781 63.100 -0.016 0.000 0.803 400 P CB -0.005 31.678 31.700 -0.028 0.000 0.782 401 L N -1.041 120.178 121.223 -0.007 0.000 2.217 401 L HA -0.040 4.300 4.340 0.000 0.000 0.211 401 L C 1.975 178.861 176.870 0.027 0.000 1.107 401 L CA 1.544 56.405 54.840 0.036 0.000 0.783 401 L CB -0.857 41.239 42.059 0.061 0.000 0.919 401 L HN -0.082 nan 8.230 nan 0.000 0.442 402 I N -1.754 118.826 120.570 0.017 0.000 2.406 402 I HA -0.195 3.975 4.170 0.000 0.000 0.249 402 I C 2.009 178.128 176.117 0.003 0.000 1.122 402 I CA 1.087 62.394 61.300 0.012 0.000 1.431 402 I CB -0.452 37.562 38.000 0.024 0.000 1.087 402 I HN 0.155 nan 8.210 nan 0.000 0.424 403 T N 0.853 115.409 114.554 0.004 0.000 2.821 403 T HA -0.080 4.270 4.350 0.000 0.000 0.267 403 T C 2.003 176.706 174.700 0.006 0.000 1.046 403 T CA 1.377 63.479 62.100 0.003 0.000 1.139 403 T CB -0.165 68.705 68.868 0.004 0.000 0.871 403 T HN 0.435 nan 8.240 nan 0.000 0.454 404 A N 1.064 123.885 122.820 0.002 0.000 2.014 404 A HA -0.023 4.297 4.320 0.000 0.000 0.218 404 A C 2.498 180.070 177.584 -0.019 0.000 1.163 404 A CA 1.523 53.553 52.037 -0.012 0.000 0.652 404 A CB -0.925 18.061 19.000 -0.024 0.000 0.808 404 A HN 0.431 nan 8.150 nan 0.000 0.449 405 T N -0.580 113.971 114.554 -0.005 0.000 2.737 405 T HA -0.124 4.226 4.350 0.000 0.000 0.265 405 T C 2.272 177.057 174.700 0.142 0.000 1.038 405 T CA 1.702 63.818 62.100 0.027 0.000 1.144 405 T CB -0.308 68.579 68.868 0.031 0.000 0.866 405 T HN 0.530 nan 8.240 nan 0.000 0.434 406 S N 0.474 116.217 115.700 0.071 0.000 2.383 406 S HA -0.157 4.313 4.470 0.000 0.000 0.229 406 S C 2.138 176.797 174.600 0.098 0.000 1.030 406 S CA 1.850 60.087 58.200 0.062 0.000 1.002 406 S CB -0.702 62.498 63.200 -0.000 0.000 0.829 406 S HN 0.533 nan 8.310 nan 0.000 0.467 407 T N 1.080 115.673 114.554 0.065 0.000 2.857 407 T HA 0.009 4.359 4.350 0.000 0.000 0.266 407 T C 2.070 176.816 174.700 0.077 0.000 1.048 407 T CA 1.452 63.585 62.100 0.055 0.000 1.139 407 T CB -0.403 68.480 68.868 0.024 0.000 0.874 407 T HN 0.409 nan 8.240 nan 0.000 0.455 408 S N 0.929 116.674 115.700 0.074 0.000 2.402 408 S HA 0.051 4.522 4.470 0.000 0.000 0.229 408 S C 1.439 176.147 174.600 0.181 0.000 1.021 408 S CA 0.697 58.941 58.200 0.074 0.000 0.974 408 S CB -0.407 62.750 63.200 -0.072 0.000 0.800 408 S HN 0.430 nan 8.310 nan 0.000 0.484 409 F N 2.152 122.170 119.950 0.113 0.000 2.771 409 F HA 0.058 4.585 4.527 0.000 0.000 0.299 409 F C 0.982 176.818 175.800 0.060 0.000 1.177 409 F CA 0.376 58.446 58.000 0.115 0.000 1.450 409 F CB -0.496 38.489 39.000 -0.027 0.000 1.114 409 F HN -0.048 nan 8.300 nan 0.000 0.587 410 T N 1.572 116.243 114.554 0.196 0.000 2.738 410 T HA 0.073 4.423 4.350 0.000 0.000 0.293 410 T C 0.359 175.112 174.700 0.089 0.000 0.913 410 T CA -0.541 61.633 62.100 0.123 0.000 1.103 410 T CB 0.179 69.099 68.868 0.086 0.000 0.880 410 T HN 0.025 nan 8.240 nan 0.000 0.526 411 R N 2.585 123.136 120.500 0.084 0.000 2.486 411 R HA 0.199 4.539 4.340 0.000 0.000 0.304 411 R C 1.499 177.824 176.300 0.042 0.000 0.913 411 R CA 1.749 57.883 56.100 0.057 0.000 1.124 411 R CB -0.681 29.654 30.300 0.057 0.000 0.891 411 R HN 0.983 nan 8.270 nan 0.000 0.410 412 G N 2.241 111.060 108.800 0.032 0.000 2.232 412 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 412 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 412 G C 0.078 174.997 174.900 0.031 0.000 0.996 412 G CA 0.121 45.239 45.100 0.030 0.000 0.626 412 G HN 0.651 nan 8.290 nan 0.000 0.509 413 T N 3.356 117.933 114.554 0.037 0.000 2.754 413 T HA 0.457 4.807 4.350 0.000 0.000 0.282 413 T C 1.042 175.764 174.700 0.037 0.000 0.923 413 T CA 0.642 62.764 62.100 0.037 0.000 1.164 413 T CB 0.669 69.565 68.868 0.047 0.000 0.873 413 T HN 1.189 nan 8.240 nan 0.000 0.537 414 S N 4.660 120.377 115.700 0.029 0.000 2.561 414 S HA 0.019 4.489 4.470 0.000 0.000 0.294 414 S C -1.607 173.010 174.600 0.029 0.000 1.294 414 S CA -1.114 57.103 58.200 0.027 0.000 1.055 414 S CB 0.345 63.556 63.200 0.019 0.000 0.819 414 S HN 0.345 nan 8.310 nan 0.000 0.503 415 P HA -0.156 nan 4.420 nan 0.000 0.217 415 P C 1.561 178.869 177.300 0.014 0.000 1.148 415 P CA 1.879 65.002 63.100 0.037 0.000 0.834 415 P CB -0.171 31.553 31.700 0.041 0.000 0.783 416 A N -0.249 122.577 122.820 0.010 0.000 1.902 416 A HA -0.200 4.120 4.320 0.000 0.000 0.217 416 A C 2.221 179.804 177.584 -0.003 0.000 1.181 416 A CA 1.454 53.493 52.037 0.003 0.000 0.623 416 A CB -0.912 18.091 19.000 0.005 0.000 0.818 416 A HN 0.108 nan 8.150 nan 0.000 0.443 417 R N -0.821 119.679 120.500 0.000 0.000 2.115 417 R HA 0.000 4.340 4.340 0.000 0.000 0.226 417 R C 2.002 178.290 176.300 -0.021 0.000 1.100 417 R CA 1.111 57.209 56.100 -0.004 0.000 0.980 417 R CB -0.466 29.837 30.300 0.006 0.000 0.875 417 R HN 0.374 nan 8.270 nan 0.000 0.445 418 V N 1.253 121.153 119.914 -0.022 0.000 2.261 418 V HA -0.283 3.837 4.120 0.000 0.000 0.246 418 V C 2.511 178.527 176.094 -0.131 0.000 1.047 418 V CA 1.897 64.160 62.300 -0.061 0.000 1.015 418 V CB -0.538 31.268 31.823 -0.030 0.000 0.642 418 V HN 0.312 nan 8.190 nan 0.000 0.446 419 R N -0.019 120.421 120.500 -0.100 0.000 2.105 419 R HA -0.178 4.162 4.340 0.000 0.000 0.239 419 R C 2.250 178.500 176.300 -0.083 0.000 1.135 419 R CA 1.677 57.708 56.100 -0.115 0.000 0.967 419 R CB -0.401 29.886 30.300 -0.022 0.000 0.861 419 R HN 0.508 nan 8.270 nan 0.000 0.442 420 A N 0.698 123.492 122.820 -0.044 0.000 1.873 420 A HA -0.084 4.236 4.320 0.000 0.000 0.215 420 A C 2.362 179.933 177.584 -0.021 0.000 1.186 420 A CA 1.617 53.645 52.037 -0.016 0.000 0.616 420 A CB -0.801 18.196 19.000 -0.005 0.000 0.823 420 A HN 0.525 nan 8.150 nan 0.000 0.442 421 A N -0.591 122.203 122.820 -0.043 0.000 1.858 421 A HA -0.029 4.291 4.320 0.000 0.000 0.216 421 A C 2.060 179.614 177.584 -0.050 0.000 1.190 421 A CA 1.777 53.792 52.037 -0.036 0.000 0.617 421 A CB -0.673 18.302 19.000 -0.042 0.000 0.827 421 A HN 0.393 nan 8.150 nan 0.000 0.443 422 L N 0.216 121.338 121.223 -0.169 0.000 1.971 422 L HA -0.217 4.123 4.340 0.000 0.000 0.215 422 L C 2.474 179.360 176.870 0.027 0.000 1.072 422 L CA 2.363 57.033 54.840 -0.283 0.000 0.758 422 L CB -1.230 40.217 42.059 -1.020 0.000 0.889 422 L HN 0.531 nan 8.230 nan 0.000 0.433 423 E N -0.945 119.290 120.200 0.059 0.000 2.118 423 E HA -0.229 4.121 4.350 0.000 0.000 0.195 423 E C 2.103 178.836 176.600 0.221 0.000 0.992 423 E CA 1.484 58.009 56.400 0.209 0.000 0.804 423 E CB -0.244 29.535 29.700 0.131 0.000 0.741 423 E HN 0.618 nan 8.360 nan 0.000 0.458 424 S N 0.654 116.439 115.700 0.141 0.000 2.507 424 S HA 0.015 4.485 4.470 0.000 0.000 0.235 424 S C 2.029 176.718 174.600 0.148 0.000 0.988 424 S CA 0.644 58.916 58.200 0.121 0.000 0.944 424 S CB 0.045 63.283 63.200 0.063 0.000 0.762 424 S HN 0.267 nan 8.310 nan 0.000 0.526 425 A N -0.007 122.939 122.820 0.210 0.000 2.216 425 A HA 0.190 4.510 4.320 0.000 0.000 0.214 425 A C 1.302 178.913 177.584 0.044 0.000 1.160 425 A CA 0.545 52.659 52.037 0.128 0.000 0.725 425 A CB -0.748 18.334 19.000 0.137 0.000 0.784 425 A HN 0.724 nan 8.150 nan 0.000 0.472 426 Y N -1.033 119.306 120.300 0.065 0.000 2.507 426 Y HA 0.157 4.707 4.550 0.000 0.000 0.254 426 Y C 2.046 177.965 175.900 0.031 0.000 1.171 426 Y CA -0.487 57.643 58.100 0.051 0.000 1.238 426 Y CB 0.138 38.629 38.460 0.052 0.000 1.148 426 Y HN 0.221 nan 8.280 nan 0.000 0.525 427 R N 0.332 120.914 120.500 0.136 0.000 2.133 427 R HA -0.148 4.192 4.340 0.000 0.000 0.245 427 R C 0.675 177.011 176.300 0.059 0.000 1.137 427 R CA 1.432 57.582 56.100 0.083 0.000 0.947 427 R CB -0.576 29.757 30.300 0.054 0.000 0.865 427 R HN 0.070 nan 8.270 nan 0.000 0.437 428 S N 0.364 116.083 115.700 0.032 0.000 2.531 428 S HA 0.336 4.806 4.470 0.000 0.000 0.279 428 S C -0.130 174.487 174.600 0.028 0.000 1.305 428 S CA -0.199 58.011 58.200 0.016 0.000 1.058 428 S CB 1.358 64.553 63.200 -0.009 0.000 0.899 428 S HN 0.201 nan 8.310 nan 0.000 0.493 429 V N 0.000 119.933 119.914 0.032 0.000 2.409 429 V HA 0.000 4.120 4.120 0.000 0.000 0.244 429 V CA 0.000 62.327 62.300 0.044 0.000 1.235 429 V CB 0.000 31.875 31.823 0.086 0.000 1.184 429 V HN 0.000 nan 8.190 nan 0.000 0.556