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 2o3o_1_E DATA FIRST_RESID 34 DATA SEQUENCE KEYEVIKNDV EHDXKADHIT YEGLNKEATE GYRITANQKS FSKEEIEALK DATA SEQUENCE DQKPLXDXPS DDHKVTSLKX KFANPIALSK KDIEDDAQAL VSSKIQDGEK DATA SEQUENCE YKLWKVDKSK KEIIFFQTYE GHYIYQKTDN PSNXIGQVVL HLNGKNEVVS DATA SEQUENCE YDQTTLETFK QIQKESLITE XDAVELLYYQ NQLKEYSTVK SCKFGYVAQY DATA SEQUENCE PLTSTQVLAP VWRITVEYEK XXXXXXKTVQ EYFTVNALES TIL 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.455 176.600 -0.242 0.000 0.988 34 K CA 0.000 56.148 56.287 -0.232 0.000 0.838 34 K CB 0.000 32.223 32.500 -0.462 0.000 1.064 35 E N 0.820 120.955 120.200 -0.108 0.000 2.152 35 E HA -0.130 4.220 4.350 0.000 0.000 0.192 35 E C 1.512 178.099 176.600 -0.021 0.000 0.983 35 E CA 2.571 58.943 56.400 -0.046 0.000 0.818 35 E CB -0.391 29.319 29.700 0.016 0.000 0.758 35 E HN 0.916 nan 8.360 nan 0.000 0.467 36 Y N -0.750 119.532 120.300 -0.029 0.000 2.421 36 Y HA 0.110 4.660 4.550 0.000 0.000 0.292 36 Y C 1.771 177.650 175.900 -0.035 0.000 1.136 36 Y CA 0.958 59.036 58.100 -0.037 0.000 1.255 36 Y CB -0.485 37.950 38.460 -0.041 0.000 0.991 36 Y HN -0.032 nan 8.280 nan 0.000 0.552 37 E N 1.045 121.014 120.200 -0.385 0.000 2.047 37 E HA -0.110 4.240 4.350 0.000 0.000 0.191 37 E C 2.276 178.804 176.600 -0.119 0.000 0.987 37 E CA 1.428 57.671 56.400 -0.262 0.000 0.799 37 E CB -0.500 29.007 29.700 -0.322 0.000 0.752 37 E HN 0.337 nan 8.360 nan 0.000 0.449 38 V N 0.964 120.813 119.914 -0.108 0.000 2.282 38 V HA -0.280 3.840 4.120 0.000 0.000 0.249 38 V C 2.118 178.183 176.094 -0.048 0.000 1.057 38 V CA 1.501 63.756 62.300 -0.074 0.000 1.032 38 V CB -0.405 31.381 31.823 -0.061 0.000 0.645 38 V HN 0.320 nan 8.190 nan 0.000 0.447 39 I N -0.535 120.023 120.570 -0.020 0.000 2.353 39 I HA -0.138 4.032 4.170 0.000 0.000 0.248 39 I C 2.378 178.503 176.117 0.014 0.000 1.119 39 I CA 1.461 62.763 61.300 0.003 0.000 1.417 39 I CB -1.149 36.861 38.000 0.016 0.000 1.078 39 I HN 0.353 nan 8.210 nan 0.000 0.421 40 K N 0.887 121.301 120.400 0.022 0.000 2.148 40 K HA -0.139 4.181 4.320 0.000 0.000 0.204 40 K C 1.663 178.283 176.600 0.033 0.000 1.050 40 K CA 1.139 57.445 56.287 0.031 0.000 0.942 40 K CB -0.158 32.375 32.500 0.055 0.000 0.724 40 K HN 0.398 nan 8.250 nan 0.000 0.446 41 N N 0.817 119.525 118.700 0.013 0.000 2.353 41 N HA -0.099 4.641 4.740 0.000 0.000 0.185 41 N C 0.660 176.164 175.510 -0.010 0.000 1.098 41 N CA 0.637 53.708 53.050 0.034 0.000 0.872 41 N CB 0.268 38.757 38.487 0.004 0.000 0.970 41 N HN 0.017 nan 8.380 nan 0.000 0.467 42 D N 1.059 121.442 120.400 -0.028 0.000 2.084 42 D HA -0.066 4.574 4.640 0.000 0.000 0.196 42 D C 2.042 178.396 176.300 0.090 0.000 0.985 42 D CA 0.856 54.848 54.000 -0.013 0.000 0.826 42 D CB -0.242 40.558 40.800 0.001 0.000 0.978 42 D HN 0.016 nan 8.370 nan 0.000 0.456 43 V N 0.962 120.940 119.914 0.107 0.000 2.380 43 V HA -0.248 3.873 4.120 0.000 0.000 0.251 43 V C 2.385 178.547 176.094 0.115 0.000 1.063 43 V CA 1.815 64.216 62.300 0.168 0.000 1.055 43 V CB -0.373 31.542 31.823 0.153 0.000 0.657 43 V HN 0.200 nan 8.190 nan 0.000 0.455 44 E N -1.020 119.245 120.200 0.109 0.000 2.106 44 E HA -0.210 4.140 4.350 0.000 0.000 0.192 44 E C 2.147 178.793 176.600 0.076 0.000 0.984 44 E CA 1.173 57.628 56.400 0.092 0.000 0.806 44 E CB -0.037 29.745 29.700 0.137 0.000 0.750 44 E HN 0.749 nan 8.360 nan 0.000 0.458 45 H N 0.676 119.730 119.070 -0.027 0.000 2.395 45 H HA 0.013 4.569 4.556 0.000 0.000 0.299 45 H C 0.503 175.795 175.328 -0.061 0.000 1.070 45 H CA 1.086 57.107 56.048 -0.045 0.000 1.356 45 H CB -0.176 29.571 29.762 -0.025 0.000 1.401 45 H HN 0.112 nan 8.280 nan 0.000 0.524 49 A N 0.996 123.635 122.820 -0.301 0.000 1.933 49 A HA -0.124 4.196 4.320 0.000 0.000 0.218 49 A C 1.039 178.409 177.584 -0.357 0.000 1.175 49 A CA 2.087 53.954 52.037 -0.283 0.000 0.628 49 A CB -0.288 18.651 19.000 -0.102 0.000 0.814 49 A HN 0.235 nan 8.150 nan 0.000 0.444 50 D N -0.919 119.310 120.400 -0.285 0.000 2.328 50 D HA 0.075 4.715 4.640 0.000 0.000 0.221 50 D C -0.387 175.747 176.300 -0.277 0.000 1.072 50 D CA 0.139 54.027 54.000 -0.187 0.000 0.850 50 D CB -0.330 40.437 40.800 -0.054 0.000 0.922 50 D HN 0.555 nan 8.370 nan 0.000 0.516 51 H N -0.376 118.478 119.070 -0.360 0.000 2.756 51 H HA -0.177 4.379 4.556 0.000 0.000 0.315 51 H C -0.011 175.153 175.328 -0.273 0.000 1.210 51 H CA 0.401 56.204 56.048 -0.409 0.000 1.150 51 H CB -1.957 27.301 29.762 -0.840 0.000 1.463 51 H HN 0.310 nan 8.280 nan 0.000 0.427 52 I N 1.904 122.380 120.570 -0.156 0.000 2.307 52 I HA 0.084 4.254 4.170 0.000 0.000 0.289 52 I C 0.701 176.797 176.117 -0.035 0.000 1.021 52 I CA 0.023 61.278 61.300 -0.075 0.000 1.224 52 I CB 1.322 39.247 38.000 -0.126 0.000 1.376 52 I HN 0.029 nan 8.210 nan 0.000 0.470 53 T N 6.522 121.072 114.554 -0.005 0.000 2.837 53 T HA 0.505 4.856 4.350 0.000 0.000 0.285 53 T C -0.828 173.893 174.700 0.036 0.000 0.984 53 T CA -0.178 61.885 62.100 -0.062 0.000 1.049 53 T CB 0.628 69.475 68.868 -0.036 0.000 0.947 53 T HN 0.432 nan 8.240 nan 0.000 0.472 54 Y N -0.238 120.033 120.300 -0.048 0.000 2.544 54 Y HA 0.767 5.317 4.550 0.000 0.000 0.342 54 Y C -0.845 175.033 175.900 -0.036 0.000 1.062 54 Y CA -1.319 56.757 58.100 -0.040 0.000 1.023 54 Y CB 1.455 39.879 38.460 -0.059 0.000 1.308 54 Y HN 0.463 nan 8.280 nan 0.000 0.457 55 E N 1.187 121.464 120.200 0.129 0.000 2.256 55 E HA 0.471 4.821 4.350 0.000 0.000 0.268 55 E C -0.328 176.326 176.600 0.091 0.000 0.877 55 E CA -0.841 55.592 56.400 0.054 0.000 0.757 55 E CB 1.903 31.612 29.700 0.015 0.000 1.183 55 E HN 1.225 nan 8.360 nan 0.000 0.418 56 G N 3.381 112.226 108.800 0.074 0.000 2.338 56 G HA2 -0.274 3.686 3.960 0.000 0.000 0.296 56 G HA3 -0.274 3.686 3.960 0.000 0.000 0.296 56 G C -0.081 174.846 174.900 0.044 0.000 1.040 56 G CA 0.189 45.320 45.100 0.053 0.000 1.004 56 G HN 0.360 nan 8.290 nan 0.000 0.509 57 L N -0.029 121.224 121.223 0.050 0.000 2.312 57 L HA 0.301 4.641 4.340 0.000 0.000 0.281 57 L C 0.822 177.656 176.870 -0.059 0.000 1.070 57 L CA -1.109 53.709 54.840 -0.038 0.000 0.805 57 L CB 1.067 43.064 42.059 -0.105 0.000 1.174 57 L HN 0.248 nan 8.230 nan 0.000 0.434 58 N N 2.480 121.121 118.700 -0.098 0.000 2.483 58 N HA -0.007 4.733 4.740 0.000 0.000 0.264 58 N C 0.254 175.705 175.510 -0.097 0.000 1.197 58 N CA 0.539 53.543 53.050 -0.076 0.000 0.927 58 N CB 0.818 39.265 38.487 -0.067 0.000 1.065 58 N HN 0.486 nan 8.380 nan 0.000 0.461 59 K N 1.169 121.538 120.400 -0.051 0.000 2.358 59 K HA 0.150 4.470 4.320 0.000 0.000 0.200 59 K C -0.466 176.122 176.600 -0.021 0.000 1.030 59 K CA 0.011 56.273 56.287 -0.043 0.000 1.097 59 K CB 0.493 32.983 32.500 -0.018 0.000 0.862 59 K HN 0.539 nan 8.250 nan 0.000 0.534 60 E N 0.868 121.059 120.200 -0.014 0.000 2.191 60 E HA 0.277 4.627 4.350 0.000 0.000 0.278 60 E C -0.666 175.942 176.600 0.012 0.000 0.972 60 E CA -0.427 55.975 56.400 0.003 0.000 0.804 60 E CB 1.667 31.370 29.700 0.006 0.000 1.110 60 E HN 0.118 nan 8.360 nan 0.000 0.394 61 A N 2.617 125.448 122.820 0.018 0.000 2.477 61 A HA 0.368 4.688 4.320 0.000 0.000 0.246 61 A C 0.551 178.148 177.584 0.023 0.000 1.078 61 A CA -0.076 51.978 52.037 0.028 0.000 0.770 61 A CB -0.129 18.881 19.000 0.017 0.000 1.011 61 A HN 0.625 nan 8.150 nan 0.000 0.494 62 T N 0.099 114.674 114.554 0.034 0.000 2.938 62 T HA 0.712 5.062 4.350 0.000 0.000 0.285 62 T C -0.568 174.103 174.700 -0.048 0.000 1.028 62 T CA -0.901 61.192 62.100 -0.012 0.000 1.005 62 T CB 1.482 70.337 68.868 -0.023 0.000 1.157 62 T HN 0.570 nan 8.240 nan 0.000 0.550 63 E N -0.207 119.926 120.200 -0.111 0.000 2.187 63 E HA 0.585 4.935 4.350 0.000 0.000 0.268 63 E C -0.201 176.203 176.600 -0.326 0.000 0.896 63 E CA -0.686 55.614 56.400 -0.166 0.000 0.766 63 E CB 2.114 31.732 29.700 -0.136 0.000 1.142 63 E HN 0.932 nan 8.360 nan 0.000 0.408 64 G N 1.641 110.221 108.800 -0.367 0.000 3.222 64 G HA2 0.681 4.641 3.960 0.000 0.000 0.263 64 G HA3 0.681 4.641 3.960 0.000 0.000 0.263 64 G C -1.461 173.057 174.900 -0.636 0.000 1.312 64 G CA -0.403 44.391 45.100 -0.509 0.000 0.934 64 G HN 0.390 nan 8.290 nan 0.000 0.577 65 Y N -1.176 119.238 120.300 0.190 0.000 2.588 65 Y HA 0.600 5.150 4.550 0.000 0.000 0.343 65 Y C 0.333 176.333 175.900 0.167 0.000 1.065 65 Y CA -1.113 57.081 58.100 0.157 0.000 1.038 65 Y CB 1.762 40.316 38.460 0.156 0.000 1.297 65 Y HN 0.265 nan 8.280 nan 0.000 0.467 66 R N 2.612 123.268 120.500 0.261 0.000 2.410 66 R HA 0.636 4.976 4.340 0.000 0.000 0.288 66 R C -0.872 175.479 176.300 0.084 0.000 1.051 66 R CA -0.532 55.659 56.100 0.152 0.000 1.021 66 R CB 0.858 31.209 30.300 0.084 0.000 1.032 66 R HN 0.758 nan 8.270 nan 0.000 0.481 67 I N -1.406 119.141 120.570 -0.038 0.000 2.730 67 I HA 0.516 4.686 4.170 0.000 0.000 0.298 67 I C -0.183 175.835 176.117 -0.165 0.000 1.089 67 I CA -0.853 60.351 61.300 -0.160 0.000 1.041 67 I CB 2.427 40.173 38.000 -0.423 0.000 1.235 67 I HN 0.515 nan 8.210 nan 0.000 0.423 68 T N 2.050 116.512 114.554 -0.152 0.000 2.945 68 T HA 0.931 5.281 4.350 0.000 0.000 0.286 68 T C -0.310 174.234 174.700 -0.260 0.000 1.025 68 T CA -0.549 61.443 62.100 -0.180 0.000 1.039 68 T CB 1.859 70.639 68.868 -0.148 0.000 1.068 68 T HN 1.251 nan 8.240 nan 0.000 0.497 69 A N 1.746 124.366 122.820 -0.334 0.000 2.606 69 A HA 0.725 5.045 4.320 0.000 0.000 0.293 69 A C -1.138 176.225 177.584 -0.368 0.000 1.082 69 A CA -1.108 50.614 52.037 -0.525 0.000 0.685 69 A CB 1.287 19.712 19.000 -0.958 0.000 1.284 69 A HN 0.769 nan 8.150 nan 0.000 0.408 70 N N 0.963 119.448 118.700 -0.360 0.000 2.487 70 N HA 0.457 5.197 4.740 0.000 0.000 0.292 70 N C -0.519 174.849 175.510 -0.236 0.000 1.108 70 N CA -0.315 52.587 53.050 -0.247 0.000 0.956 70 N CB 1.407 39.771 38.487 -0.205 0.000 1.176 70 N HN 0.679 nan 8.380 nan 0.000 0.484 71 Q N 1.285 120.987 119.800 -0.164 0.000 2.296 71 Q HA 0.076 4.416 4.340 0.000 0.000 0.263 71 Q C -0.567 175.353 176.000 -0.134 0.000 1.026 71 Q CA -0.211 55.521 55.803 -0.119 0.000 0.912 71 Q CB 0.345 29.043 28.738 -0.068 0.000 1.198 71 Q HN 0.326 nan 8.270 nan 0.000 0.407 72 K N 2.297 122.596 120.400 -0.168 0.000 2.484 72 K HA 0.060 4.380 4.320 0.000 0.000 0.280 72 K C -0.682 175.729 176.600 -0.314 0.000 1.013 72 K CA 0.299 56.398 56.287 -0.314 0.000 1.029 72 K CB 0.408 32.609 32.500 -0.498 0.000 0.902 72 K HN 0.510 nan 8.250 nan 0.000 0.481 73 S N 4.301 119.824 115.700 -0.295 0.000 2.429 73 S HA 0.402 4.872 4.470 0.000 0.000 0.302 73 S C -1.084 173.368 174.600 -0.248 0.000 1.115 73 S CA -0.767 57.329 58.200 -0.173 0.000 1.095 73 S CB 0.058 63.192 63.200 -0.111 0.000 0.987 73 S HN 0.438 nan 8.310 nan 0.000 0.474 74 F N 3.720 123.650 119.950 -0.032 0.000 2.411 74 F HA 0.313 4.840 4.527 0.000 0.000 0.355 74 F C 1.245 177.032 175.800 -0.021 0.000 1.117 74 F CA -0.386 57.604 58.000 -0.017 0.000 1.139 74 F CB 1.115 40.110 39.000 -0.008 0.000 1.120 74 F HN 0.562 nan 8.300 nan 0.000 0.493 75 S N 2.578 118.348 115.700 0.117 0.000 2.652 75 S HA 0.272 4.742 4.470 0.000 0.000 0.270 75 S C 1.150 175.799 174.600 0.081 0.000 1.243 75 S CA -0.854 57.386 58.200 0.067 0.000 0.999 75 S CB 1.555 64.772 63.200 0.027 0.000 0.973 75 S HN 0.770 nan 8.310 nan 0.000 0.544 76 K N 0.713 121.143 120.400 0.051 0.000 2.057 76 K HA -0.123 4.197 4.320 0.000 0.000 0.207 76 K C 2.059 178.684 176.600 0.042 0.000 1.049 76 K CA 1.573 57.886 56.287 0.043 0.000 0.931 76 K CB -0.249 32.268 32.500 0.029 0.000 0.714 76 K HN 0.778 nan 8.250 nan 0.000 0.440 77 E N 0.474 120.697 120.200 0.038 0.000 2.049 77 E HA -0.248 4.102 4.350 0.000 0.000 0.198 77 E C 1.961 178.592 176.600 0.052 0.000 1.007 77 E CA 1.798 58.220 56.400 0.036 0.000 0.809 77 E CB -0.023 29.694 29.700 0.028 0.000 0.749 77 E HN 0.384 nan 8.360 nan 0.000 0.450 78 E N 0.271 120.513 120.200 0.070 0.000 2.085 78 E HA -0.207 4.143 4.350 0.000 0.000 0.194 78 E C 2.133 178.797 176.600 0.107 0.000 0.994 78 E CA 0.990 57.452 56.400 0.103 0.000 0.801 78 E CB -0.079 29.712 29.700 0.152 0.000 0.743 78 E HN 0.289 nan 8.360 nan 0.000 0.453 79 I N 1.394 122.019 120.570 0.091 0.000 2.133 79 I HA -0.260 3.910 4.170 0.000 0.000 0.238 79 I C 2.635 178.772 176.117 0.034 0.000 1.074 79 I CA 1.371 62.703 61.300 0.053 0.000 1.342 79 I CB -0.394 37.623 38.000 0.030 0.000 1.053 79 I HN 0.164 nan 8.210 nan 0.000 0.404 80 E N 1.797 122.017 120.200 0.032 0.000 2.338 80 E HA -0.152 4.198 4.350 0.000 0.000 0.197 80 E C 1.973 178.594 176.600 0.035 0.000 1.007 80 E CA 1.054 57.470 56.400 0.026 0.000 0.849 80 E CB -0.194 29.519 29.700 0.021 0.000 0.774 80 E HN 0.466 nan 8.360 nan 0.000 0.506 81 A N 1.497 124.344 122.820 0.045 0.000 2.121 81 A HA 0.055 4.375 4.320 0.000 0.000 0.218 81 A C 1.306 178.925 177.584 0.058 0.000 1.154 81 A CA 0.209 52.275 52.037 0.048 0.000 0.679 81 A CB -0.455 18.576 19.000 0.052 0.000 0.795 81 A HN 0.205 nan 8.150 nan 0.000 0.458 82 L N 0.654 121.916 121.223 0.065 0.000 2.418 82 L HA 0.193 4.533 4.340 0.000 0.000 0.274 82 L C 0.380 177.296 176.870 0.077 0.000 1.135 82 L CA -0.158 54.731 54.840 0.082 0.000 0.870 82 L CB 0.572 42.684 42.059 0.090 0.000 1.154 82 L HN 0.187 nan 8.230 nan 0.000 0.462 83 K N 2.831 123.284 120.400 0.088 0.000 2.130 83 K HA 0.173 4.493 4.320 0.000 0.000 0.268 83 K C -0.268 176.400 176.600 0.114 0.000 0.983 83 K CA -0.450 55.885 56.287 0.081 0.000 0.893 83 K CB 0.814 33.351 32.500 0.063 0.000 1.066 83 K HN 0.522 nan 8.250 nan 0.000 0.450 84 D N 2.514 122.973 120.400 0.098 0.000 2.708 84 D HA -0.199 4.441 4.640 0.000 0.000 0.236 84 D C -1.079 175.335 176.300 0.190 0.000 1.146 84 D CA 1.193 55.267 54.000 0.124 0.000 0.662 84 D CB -0.748 40.123 40.800 0.119 0.000 1.059 84 D HN 0.610 nan 8.370 nan 0.000 0.428 85 Q N -0.761 119.108 119.800 0.114 0.000 2.421 85 Q HA 0.646 4.987 4.340 0.000 0.000 0.280 85 Q C -0.263 175.723 176.000 -0.024 0.000 1.085 85 Q CA -1.026 54.796 55.803 0.032 0.000 0.807 85 Q CB 2.833 31.584 28.738 0.022 0.000 1.405 85 Q HN -0.188 nan 8.270 nan 0.000 0.419 86 K N 1.714 122.063 120.400 -0.085 0.000 2.498 86 K HA 0.508 4.828 4.320 0.000 0.000 0.254 86 K C -2.713 173.811 176.600 -0.127 0.000 0.933 86 K CA -1.925 54.316 56.287 -0.078 0.000 0.806 86 K CB 2.053 34.524 32.500 -0.048 0.000 1.301 86 K HN 0.449 nan 8.250 nan 0.000 0.432 87 P HA 0.328 nan 4.420 nan 0.000 0.280 87 P C -0.355 176.872 177.300 -0.121 0.000 1.244 87 P CA -0.366 62.654 63.100 -0.133 0.000 0.784 87 P CB 0.881 32.525 31.700 -0.093 0.000 0.913 93 S N 0.665 116.423 115.700 0.097 0.000 2.652 93 S HA 0.235 4.705 4.470 0.000 0.000 0.267 93 S C 0.996 175.623 174.600 0.045 0.000 1.201 93 S CA 0.047 58.286 58.200 0.065 0.000 0.996 93 S CB 1.018 64.260 63.200 0.069 0.000 1.054 93 S HN 0.298 nan 8.310 nan 0.000 0.561 94 D N 0.934 121.354 120.400 0.032 0.000 2.126 94 D HA -0.169 4.471 4.640 0.000 0.000 0.190 94 D C 1.473 177.787 176.300 0.024 0.000 1.001 94 D CA 1.746 55.759 54.000 0.021 0.000 0.841 94 D CB -0.617 40.193 40.800 0.016 0.000 0.949 94 D HN 0.706 nan 8.370 nan 0.000 0.446 95 D N -0.075 120.350 120.400 0.041 0.000 2.077 95 D HA -0.147 4.493 4.640 0.000 0.000 0.197 95 D C 0.477 176.822 176.300 0.074 0.000 0.983 95 D CA 0.728 54.759 54.000 0.051 0.000 0.841 95 D CB -0.161 40.673 40.800 0.057 0.000 0.992 95 D HN 0.210 nan 8.370 nan 0.000 0.450 96 H N 0.710 119.781 119.070 0.002 0.000 2.722 96 H HA 0.238 4.794 4.556 0.000 0.000 0.328 96 H C -0.356 174.978 175.328 0.010 0.000 1.067 96 H CA 0.106 56.156 56.048 0.004 0.000 1.447 96 H CB 0.551 30.313 29.762 0.001 0.000 1.469 96 H HN -0.149 nan 8.280 nan 0.000 0.544 97 K N 3.548 123.624 120.400 -0.541 0.000 2.123 97 K HA 0.447 4.767 4.320 0.000 0.000 0.248 97 K C -1.079 175.176 176.600 -0.576 0.000 0.969 97 K CA -1.207 54.837 56.287 -0.405 0.000 0.882 97 K CB 2.206 34.584 32.500 -0.203 0.000 1.080 97 K HN 0.312 nan 8.250 nan 0.000 0.441 98 V N 2.144 121.933 119.914 -0.208 0.000 2.325 98 V HA 0.099 4.219 4.120 0.000 0.000 0.280 98 V C 0.643 176.816 176.094 0.131 0.000 1.016 98 V CA -0.516 61.751 62.300 -0.054 0.000 0.818 98 V CB 0.924 32.769 31.823 0.035 0.000 1.019 98 V HN 1.015 nan 8.190 nan 0.000 0.434 99 T N -0.795 113.823 114.554 0.106 0.000 3.134 99 T HA 0.245 4.595 4.350 0.000 0.000 0.260 99 T C 0.446 175.279 174.700 0.222 0.000 1.027 99 T CA -0.019 62.212 62.100 0.217 0.000 0.913 99 T CB 0.310 69.232 68.868 0.089 0.000 1.046 99 T HN 0.485 nan 8.240 nan 0.000 0.553 100 S N 0.836 116.585 115.700 0.081 0.000 2.750 100 S HA 0.554 5.024 4.470 0.000 0.000 0.276 100 S C -0.564 173.918 174.600 -0.196 0.000 1.165 100 S CA -0.818 57.363 58.200 -0.031 0.000 1.047 100 S CB 0.381 63.589 63.200 0.013 0.000 1.056 100 S HN 0.426 nan 8.310 nan 0.000 0.481 101 L N 4.060 125.034 121.223 -0.416 0.000 2.453 101 L HA 0.604 4.944 4.340 0.000 0.000 0.261 101 L C 0.348 177.018 176.870 -0.333 0.000 1.179 101 L CA -0.178 54.382 54.840 -0.468 0.000 0.813 101 L CB 0.932 42.604 42.059 -0.644 0.000 1.110 101 L HN 0.693 nan 8.230 nan 0.000 0.466 105 F N 2.986 122.966 119.950 0.050 0.000 2.456 105 F HA 0.219 4.746 4.527 0.000 0.000 0.358 105 F C 1.706 177.524 175.800 0.030 0.000 1.095 105 F CA 0.332 58.365 58.000 0.054 0.000 1.216 105 F CB 1.333 40.374 39.000 0.068 0.000 1.125 105 F HN 0.822 nan 8.300 nan 0.000 0.549 106 A N 3.316 126.260 122.820 0.207 0.000 1.884 106 A HA -0.208 4.112 4.320 0.000 0.000 0.219 106 A C 0.922 178.575 177.584 0.115 0.000 1.197 106 A CA 1.503 53.612 52.037 0.119 0.000 0.637 106 A CB -0.402 18.653 19.000 0.092 0.000 0.827 106 A HN 0.725 nan 8.150 nan 0.000 0.450 107 N N 0.338 119.114 118.700 0.127 0.000 2.443 107 N HA 0.358 5.098 4.740 0.000 0.000 0.269 107 N C -3.009 172.553 175.510 0.086 0.000 0.985 107 N CA -1.223 51.876 53.050 0.081 0.000 0.921 107 N CB 1.523 40.033 38.487 0.038 0.000 1.195 107 N HN 0.190 nan 8.380 nan 0.000 0.492 108 P HA 0.155 nan 4.420 nan 0.000 0.269 108 P C -0.294 176.990 177.300 -0.026 0.000 1.217 108 P CA 0.074 63.228 63.100 0.091 0.000 0.783 108 P CB 1.189 32.950 31.700 0.101 0.000 0.898 109 I N 0.852 121.367 120.570 -0.091 0.000 2.355 109 I HA 0.322 4.492 4.170 0.000 0.000 0.288 109 I C 0.476 176.550 176.117 -0.072 0.000 0.999 109 I CA -0.901 60.304 61.300 -0.157 0.000 1.163 109 I CB 1.440 39.231 38.000 -0.348 0.000 1.316 109 I HN 0.281 nan 8.210 nan 0.000 0.454 110 A N 8.307 131.097 122.820 -0.050 0.000 2.437 110 A HA 0.478 4.798 4.320 0.000 0.000 0.303 110 A C 0.155 177.727 177.584 -0.020 0.000 1.324 110 A CA -0.328 51.696 52.037 -0.021 0.000 0.983 110 A CB -0.244 18.747 19.000 -0.015 0.000 1.142 110 A HN 0.694 nan 8.150 nan 0.000 0.541 111 L N 1.612 122.830 121.223 -0.008 0.000 2.473 111 L HA 0.160 4.500 4.340 0.000 0.000 0.268 111 L C 1.297 178.168 176.870 0.000 0.000 1.215 111 L CA -0.132 54.708 54.840 -0.001 0.000 0.823 111 L CB 0.716 42.783 42.059 0.014 0.000 1.099 111 L HN 0.678 nan 8.230 nan 0.000 0.483 112 S N -0.251 115.450 115.700 0.000 0.000 2.645 112 S HA 0.202 4.672 4.470 0.000 0.000 0.266 112 S C 0.880 175.481 174.600 0.002 0.000 1.258 112 S CA -0.711 57.489 58.200 -0.000 0.000 0.990 112 S CB 1.014 64.214 63.200 -0.001 0.000 0.967 112 S HN 0.573 nan 8.310 nan 0.000 0.556 113 K N 1.979 122.380 120.400 0.000 0.000 1.991 113 K HA 0.064 4.384 4.320 0.000 0.000 0.208 113 K C 1.716 178.315 176.600 -0.002 0.000 1.038 113 K CA 0.905 57.192 56.287 0.000 0.000 0.943 113 K CB -0.439 32.061 32.500 -0.000 0.000 0.736 113 K HN 0.429 nan 8.250 nan 0.000 0.440 114 K N 0.715 121.113 120.400 -0.003 0.000 2.243 114 K HA -0.037 4.283 4.320 0.000 0.000 0.201 114 K C 0.911 177.508 176.600 -0.004 0.000 1.051 114 K CA 0.775 57.059 56.287 -0.004 0.000 0.970 114 K CB 0.131 32.629 32.500 -0.004 0.000 0.755 114 K HN 0.069 nan 8.250 nan 0.000 0.465 115 D N 0.739 121.138 120.400 -0.002 0.000 2.706 115 D HA 0.093 4.733 4.640 0.000 0.000 0.236 115 D C 0.862 177.164 176.300 0.003 0.000 1.231 115 D CA -0.099 53.902 54.000 0.000 0.000 0.828 115 D CB -0.129 40.672 40.800 0.002 0.000 1.015 115 D HN 0.085 nan 8.370 nan 0.000 0.484 116 I N -0.058 120.513 120.570 0.000 0.000 2.226 116 I HA -0.238 3.932 4.170 0.000 0.000 0.245 116 I C 1.815 177.939 176.117 0.012 0.000 1.100 116 I CA 1.271 62.574 61.300 0.005 0.000 1.374 116 I CB 0.309 38.308 38.000 -0.002 0.000 1.057 116 I HN 0.088 nan 8.210 nan 0.000 0.413 117 E N 0.441 120.640 120.200 -0.001 0.000 2.051 117 E HA -0.250 4.100 4.350 0.000 0.000 0.192 117 E C 1.767 178.391 176.600 0.041 0.000 0.991 117 E CA 1.629 58.028 56.400 -0.002 0.000 0.799 117 E CB -0.170 29.512 29.700 -0.031 0.000 0.748 117 E HN 0.537 nan 8.360 nan 0.000 0.449 118 D N 0.997 121.416 120.400 0.033 0.000 2.104 118 D HA -0.153 4.487 4.640 0.000 0.000 0.194 118 D C 1.492 177.821 176.300 0.049 0.000 0.994 118 D CA 1.280 55.306 54.000 0.043 0.000 0.830 118 D CB -0.468 40.348 40.800 0.025 0.000 0.959 118 D HN 0.135 nan 8.370 nan 0.000 0.452 119 D N -0.039 120.381 120.400 0.034 0.000 2.149 119 D HA -0.090 4.550 4.640 0.000 0.000 0.198 119 D C 1.925 178.251 176.300 0.043 0.000 0.990 119 D CA 1.512 55.527 54.000 0.024 0.000 0.839 119 D CB -0.052 40.755 40.800 0.011 0.000 0.948 119 D HN 0.185 nan 8.370 nan 0.000 0.460 120 A N 0.253 123.128 122.820 0.092 0.000 1.929 120 A HA -0.182 4.138 4.320 0.000 0.000 0.216 120 A C 2.026 179.755 177.584 0.242 0.000 1.176 120 A CA 1.017 53.159 52.037 0.175 0.000 0.628 120 A CB -0.396 18.756 19.000 0.252 0.000 0.816 120 A HN 0.165 nan 8.150 nan 0.000 0.444 121 Q N -0.529 119.425 119.800 0.257 0.000 2.084 121 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 121 Q C 2.384 178.421 176.000 0.062 0.000 0.978 121 Q CA 1.450 57.393 55.803 0.232 0.000 0.844 121 Q CB -0.369 28.490 28.738 0.201 0.000 0.898 121 Q HN 0.676 nan 8.270 nan 0.000 0.426 122 A N 0.770 123.613 122.820 0.038 0.000 1.969 122 A HA -0.143 4.177 4.320 0.000 0.000 0.218 122 A C 1.997 179.553 177.584 -0.046 0.000 1.169 122 A CA 0.854 52.888 52.037 -0.005 0.000 0.635 122 A CB -0.426 18.572 19.000 -0.004 0.000 0.810 122 A HN 0.324 nan 8.150 nan 0.000 0.445 123 L N -0.009 121.179 121.223 -0.058 0.000 1.988 123 L HA -0.087 4.253 4.340 0.000 0.000 0.207 123 L C 2.379 179.148 176.870 -0.169 0.000 1.071 123 L CA 2.093 56.863 54.840 -0.117 0.000 0.744 123 L CB -0.933 41.059 42.059 -0.112 0.000 0.893 123 L HN 0.138 nan 8.230 nan 0.000 0.433 124 V N -0.511 119.257 119.914 -0.244 0.000 2.255 124 V HA -0.298 3.822 4.120 0.000 0.000 0.247 124 V C 2.647 178.600 176.094 -0.236 0.000 1.051 124 V CA 2.028 64.093 62.300 -0.391 0.000 1.018 124 V CB -0.895 30.466 31.823 -0.770 0.000 0.641 124 V HN 0.542 nan 8.190 nan 0.000 0.445 125 S N 0.411 116.025 115.700 -0.142 0.000 2.383 125 S HA -0.204 4.266 4.470 0.000 0.000 0.229 125 S C 2.172 176.743 174.600 -0.049 0.000 1.030 125 S CA 1.852 60.016 58.200 -0.060 0.000 1.002 125 S CB -0.305 62.885 63.200 -0.017 0.000 0.829 125 S HN 0.848 nan 8.310 nan 0.000 0.467 126 S N 0.524 116.186 115.700 -0.063 0.000 2.421 126 S HA 0.197 4.667 4.470 0.000 0.000 0.224 126 S C 1.525 176.102 174.600 -0.039 0.000 1.035 126 S CA 0.254 58.428 58.200 -0.043 0.000 0.953 126 S CB -0.052 63.120 63.200 -0.047 0.000 0.810 126 S HN 0.363 nan 8.310 nan 0.000 0.497 127 K N -0.116 120.245 120.400 -0.065 0.000 2.391 127 K HA 0.456 4.776 4.320 0.000 0.000 0.197 127 K C -0.077 176.506 176.600 -0.027 0.000 1.087 127 K CA 0.021 56.292 56.287 -0.026 0.000 1.012 127 K CB 0.493 32.974 32.500 -0.031 0.000 0.925 127 K HN 0.365 nan 8.250 nan 0.000 0.547 128 I N 1.605 122.101 120.570 -0.124 0.000 2.437 128 I HA 0.114 4.284 4.170 0.000 0.000 0.298 128 I C 0.159 176.264 176.117 -0.020 0.000 0.984 128 I CA -0.805 60.396 61.300 -0.164 0.000 1.214 128 I CB 1.626 39.368 38.000 -0.430 0.000 1.365 128 I HN 0.064 nan 8.210 nan 0.000 0.469 129 Q N 4.532 124.377 119.800 0.074 0.000 2.283 129 Q HA -0.087 4.253 4.340 0.000 0.000 0.301 129 Q C -0.097 176.017 176.000 0.189 0.000 1.063 129 Q CA 0.799 56.693 55.803 0.152 0.000 0.952 129 Q CB 0.227 29.116 28.738 0.252 0.000 1.166 129 Q HN 0.542 nan 8.270 nan 0.000 0.381 130 D N 1.945 122.444 120.400 0.166 0.000 2.955 130 D HA -0.231 4.409 4.640 0.000 0.000 0.226 130 D C 0.841 177.297 176.300 0.260 0.000 1.178 130 D CA 0.704 54.820 54.000 0.194 0.000 0.808 130 D CB -1.076 39.865 40.800 0.234 0.000 1.099 130 D HN 0.909 nan 8.370 nan 0.000 0.421 131 G N 1.571 110.467 108.800 0.160 0.000 2.475 131 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 131 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 131 G C 1.502 176.503 174.900 0.168 0.000 1.125 131 G CA 1.256 46.425 45.100 0.114 0.000 0.755 131 G HN 0.536 nan 8.290 nan 0.000 0.565 132 E N 1.321 121.587 120.200 0.110 0.000 2.265 132 E HA -0.145 4.205 4.350 0.000 0.000 0.196 132 E C 1.806 178.454 176.600 0.081 0.000 0.996 132 E CA 1.016 57.464 56.400 0.079 0.000 0.832 132 E CB -0.401 29.322 29.700 0.038 0.000 0.756 132 E HN 0.419 nan 8.360 nan 0.000 0.491 133 K N -0.204 120.243 120.400 0.078 0.000 2.486 133 K HA 0.032 4.352 4.320 0.000 0.000 0.194 133 K C -0.190 176.338 176.600 -0.120 0.000 1.033 133 K CA 0.279 56.524 56.287 -0.070 0.000 1.004 133 K CB 0.005 32.393 32.500 -0.186 0.000 0.798 133 K HN 0.128 nan 8.250 nan 0.000 0.495 134 Y N 1.055 121.417 120.300 0.102 0.000 2.360 134 Y HA 0.298 4.848 4.550 0.000 0.000 0.337 134 Y C 0.038 176.106 175.900 0.280 0.000 1.039 134 Y CA -0.967 57.255 58.100 0.203 0.000 1.109 134 Y CB 1.271 39.840 38.460 0.182 0.000 1.201 134 Y HN -0.287 nan 8.280 nan 0.000 0.458 135 K N 3.321 124.016 120.400 0.491 0.000 2.244 135 K HA 0.407 4.727 4.320 0.000 0.000 0.260 135 K C -0.985 175.930 176.600 0.525 0.000 0.951 135 K CA -1.089 55.455 56.287 0.429 0.000 0.826 135 K CB 1.084 33.665 32.500 0.136 0.000 1.108 135 K HN 0.669 nan 8.250 nan 0.000 0.433 136 L N 5.239 126.632 121.223 0.283 0.000 2.540 136 L HA -0.063 4.277 4.340 0.000 0.000 0.276 136 L C 0.438 177.279 176.870 -0.049 0.000 1.212 136 L CA 0.885 55.494 54.840 -0.385 0.000 0.893 136 L CB 0.189 41.948 42.059 -0.500 0.000 1.138 136 L HN 0.901 nan 8.230 nan 0.000 0.491 137 W N 5.501 126.509 121.300 -0.486 0.000 2.780 137 W HA 0.184 4.844 4.660 0.000 0.000 0.272 137 W C 0.176 176.441 176.519 -0.422 0.000 1.116 137 W CA 0.093 57.108 57.345 -0.549 0.000 1.600 137 W CB 0.539 29.302 29.460 -1.161 0.000 1.086 137 W HN 0.626 nan 8.180 nan 0.000 0.584 138 K N 0.887 121.027 120.400 -0.433 0.000 2.557 138 K HA 0.324 4.644 4.320 0.000 0.000 0.261 138 K C -1.976 174.465 176.600 -0.265 0.000 0.932 138 K CA -0.475 55.551 56.287 -0.436 0.000 0.829 138 K CB 2.268 34.515 32.500 -0.421 0.000 1.358 138 K HN -0.255 nan 8.250 nan 0.000 0.430 139 V N 3.090 122.877 119.914 -0.212 0.000 2.347 139 V HA 0.262 4.382 4.120 0.000 0.000 0.280 139 V C -0.753 175.283 176.094 -0.096 0.000 1.021 139 V CA -0.561 61.659 62.300 -0.133 0.000 0.847 139 V CB 1.386 33.144 31.823 -0.108 0.000 0.990 139 V HN 0.706 nan 8.190 nan 0.000 0.444 140 D N 4.147 124.512 120.400 -0.059 0.000 2.472 140 D HA 0.297 4.937 4.640 0.000 0.000 0.234 140 D C 0.779 177.074 176.300 -0.009 0.000 1.088 140 D CA -0.444 53.538 54.000 -0.031 0.000 0.882 140 D CB 1.491 42.285 40.800 -0.009 0.000 1.037 140 D HN 0.449 nan 8.370 nan 0.000 0.520 141 K N 0.735 121.128 120.400 -0.012 0.000 2.155 141 K HA -0.108 4.212 4.320 0.000 0.000 0.203 141 K C 2.123 178.731 176.600 0.012 0.000 1.052 141 K CA 1.008 57.295 56.287 0.000 0.000 0.948 141 K CB 0.170 32.667 32.500 -0.006 0.000 0.728 141 K HN 0.342 nan 8.250 nan 0.000 0.448 142 S N 1.855 117.562 115.700 0.011 0.000 2.343 142 S HA -0.187 4.283 4.470 0.000 0.000 0.219 142 S C 1.788 176.407 174.600 0.032 0.000 1.033 142 S CA 1.124 59.335 58.200 0.019 0.000 1.014 142 S CB -0.270 62.940 63.200 0.017 0.000 0.915 142 S HN 0.201 nan 8.310 nan 0.000 0.435 143 K N 1.202 121.625 120.400 0.038 0.000 2.432 143 K HA 0.143 4.463 4.320 0.000 0.000 0.196 143 K C -0.084 176.563 176.600 0.078 0.000 1.038 143 K CA 0.272 56.595 56.287 0.061 0.000 0.986 143 K CB -0.148 32.391 32.500 0.065 0.000 0.782 143 K HN 0.329 nan 8.250 nan 0.000 0.485 144 K N 1.645 122.078 120.400 0.056 0.000 3.150 144 K HA -0.202 4.118 4.320 0.000 0.000 0.267 144 K C -0.884 175.762 176.600 0.077 0.000 1.028 144 K CA 1.113 57.438 56.287 0.064 0.000 0.753 144 K CB -1.795 30.750 32.500 0.074 0.000 1.288 144 K HN 0.584 nan 8.250 nan 0.000 0.473 145 E N -0.320 119.903 120.200 0.039 0.000 2.390 145 E HA 0.618 4.968 4.350 0.000 0.000 0.277 145 E C -0.749 175.841 176.600 -0.016 0.000 0.939 145 E CA -1.123 55.273 56.400 -0.007 0.000 0.769 145 E CB 1.717 31.370 29.700 -0.077 0.000 1.251 145 E HN 0.123 nan 8.360 nan 0.000 0.450 146 I N 2.232 122.797 120.570 -0.007 0.000 2.378 146 I HA 0.392 4.562 4.170 0.000 0.000 0.291 146 I C -0.470 175.646 176.117 -0.002 0.000 0.992 146 I CA -0.887 60.394 61.300 -0.032 0.000 1.154 146 I CB 1.423 39.430 38.000 0.011 0.000 1.315 146 I HN 0.420 nan 8.210 nan 0.000 0.448 147 I N 6.051 126.557 120.570 -0.106 0.000 2.378 147 I HA 0.383 4.553 4.170 0.000 0.000 0.291 147 I C -0.970 175.065 176.117 -0.137 0.000 0.992 147 I CA -0.440 60.860 61.300 -0.001 0.000 1.154 147 I CB 1.127 39.150 38.000 0.039 0.000 1.315 147 I HN 0.303 nan 8.210 nan 0.000 0.448 148 F N 5.519 125.513 119.950 0.074 0.000 2.469 148 F HA 0.526 5.053 4.527 0.000 0.000 0.332 148 F C -0.290 175.735 175.800 0.376 0.000 1.103 148 F CA -0.627 57.476 58.000 0.172 0.000 0.979 148 F CB 1.214 40.319 39.000 0.175 0.000 1.137 148 F HN 0.145 nan 8.300 nan 0.000 0.463 149 F N 1.393 121.611 119.950 0.448 0.000 2.420 149 F HA 0.340 4.867 4.527 0.000 0.000 0.342 149 F C 0.456 176.475 175.800 0.366 0.000 1.113 149 F CA -1.556 56.620 58.000 0.293 0.000 1.059 149 F CB 1.210 40.211 39.000 0.001 0.000 1.128 149 F HN 0.456 nan 8.300 nan 0.000 0.475 150 Q N 1.550 121.602 119.800 0.420 0.000 2.386 150 Q HA 0.264 4.604 4.340 0.000 0.000 0.282 150 Q C -0.122 175.911 176.000 0.055 0.000 1.050 150 Q CA 0.195 55.976 55.803 -0.038 0.000 0.918 150 Q CB 0.745 29.361 28.738 -0.204 0.000 1.266 150 Q HN 0.837 nan 8.270 nan 0.000 0.423 151 T N 0.549 115.078 114.554 -0.043 0.000 2.942 151 T HA 0.495 4.845 4.350 0.000 0.000 0.289 151 T C -1.421 173.230 174.700 -0.081 0.000 1.044 151 T CA -0.706 61.381 62.100 -0.021 0.000 1.023 151 T CB 1.126 69.951 68.868 -0.072 0.000 1.123 151 T HN 0.579 nan 8.240 nan 0.000 0.512 152 Y N 0.197 120.372 120.300 -0.208 0.000 2.354 152 Y HA 0.405 4.955 4.550 0.000 0.000 0.330 152 Y C 0.143 175.969 175.900 -0.122 0.000 1.011 152 Y CA -0.780 57.094 58.100 -0.376 0.000 1.099 152 Y CB 1.140 39.207 38.460 -0.655 0.000 1.179 152 Y HN 1.054 nan 8.280 nan 0.000 0.442 153 E N 4.483 124.282 120.200 -0.668 0.000 2.297 153 E HA -0.283 4.067 4.350 0.000 0.000 0.228 153 E C 1.031 177.434 176.600 -0.329 0.000 1.213 153 E CA 1.088 57.183 56.400 -0.509 0.000 0.712 153 E CB -1.248 28.098 29.700 -0.590 0.000 1.202 153 E HN 1.283 nan 8.360 nan 0.000 0.376 154 G N -0.519 108.074 108.800 -0.345 0.000 2.268 154 G HA2 -0.304 3.656 3.960 0.000 0.000 0.240 154 G HA3 -0.304 3.656 3.960 0.000 0.000 0.240 154 G C 0.096 174.704 174.900 -0.487 0.000 1.010 154 G CA 0.481 45.312 45.100 -0.448 0.000 0.618 154 G HN 0.485 nan 8.290 nan 0.000 0.516 155 H N -0.592 118.493 119.070 0.025 0.000 2.502 155 H HA 0.489 5.045 4.556 0.000 0.000 0.338 155 H C -0.070 175.257 175.328 -0.002 0.000 1.155 155 H CA -0.773 55.313 56.048 0.063 0.000 1.237 155 H CB 0.714 30.633 29.762 0.262 0.000 1.534 155 H HN 0.249 nan 8.280 nan 0.000 0.523 156 Y N 0.709 121.008 120.300 -0.001 0.000 2.497 156 Y HA 0.011 4.561 4.550 0.000 0.000 0.334 156 Y C 1.078 176.768 175.900 -0.349 0.000 1.199 156 Y CA -0.123 57.824 58.100 -0.256 0.000 1.425 156 Y CB 0.492 38.535 38.460 -0.695 0.000 1.291 156 Y HN 0.361 nan 8.280 nan 0.000 0.562 157 I N 5.139 125.687 120.570 -0.036 0.000 2.269 157 I HA 0.061 4.231 4.170 0.000 0.000 0.293 157 I C -0.745 175.122 176.117 -0.417 0.000 1.106 157 I CA -0.233 60.982 61.300 -0.142 0.000 1.248 157 I CB -0.275 37.686 38.000 -0.065 0.000 1.444 157 I HN 0.479 nan 8.210 nan 0.000 0.497 158 Y N 5.757 125.903 120.300 -0.256 0.000 2.526 158 Y HA 0.171 4.721 4.550 0.000 0.000 0.330 158 Y C 0.648 176.169 175.900 -0.631 0.000 1.156 158 Y CA 0.089 57.883 58.100 -0.511 0.000 1.419 158 Y CB 0.460 38.767 38.460 -0.254 0.000 1.250 158 Y HN 0.519 nan 8.280 nan 0.000 0.540 159 Q N 2.311 121.587 119.800 -0.873 0.000 2.501 159 Q HA 0.405 4.745 4.340 0.000 0.000 0.288 159 Q C -1.180 174.617 176.000 -0.338 0.000 1.051 159 Q CA -1.428 54.001 55.803 -0.624 0.000 0.788 159 Q CB 2.507 30.768 28.738 -0.796 0.000 1.469 159 Q HN 0.527 nan 8.270 nan 0.000 0.416 160 K N 0.802 121.115 120.400 -0.145 0.000 2.237 160 K HA 0.199 4.519 4.320 0.000 0.000 0.270 160 K C 0.227 176.857 176.600 0.050 0.000 1.015 160 K CA 0.099 56.379 56.287 -0.011 0.000 0.949 160 K CB 0.610 33.112 32.500 0.004 0.000 0.976 160 K HN 0.681 nan 8.250 nan 0.000 0.472 161 T N -1.426 113.205 114.554 0.129 0.000 3.308 161 T HA 0.195 4.545 4.350 0.000 0.000 0.270 161 T C -0.346 174.430 174.700 0.126 0.000 0.992 161 T CA -0.582 61.626 62.100 0.181 0.000 0.931 161 T CB -0.077 68.948 68.868 0.262 0.000 1.142 161 T HN 0.340 nan 8.240 nan 0.000 0.525 162 D N 1.886 122.341 120.400 0.091 0.000 2.540 162 D HA 0.226 4.866 4.640 0.000 0.000 0.229 162 D C 0.541 176.884 176.300 0.071 0.000 1.258 162 D CA -0.682 53.362 54.000 0.074 0.000 1.158 162 D CB -0.338 40.496 40.800 0.057 0.000 1.178 162 D HN 0.574 nan 8.370 nan 0.000 0.541 163 N N 1.315 120.049 118.700 0.056 0.000 2.139 163 N HA -0.117 4.623 4.740 0.000 0.000 0.251 163 N C -1.986 173.558 175.510 0.056 0.000 1.227 163 N CA -0.483 52.598 53.050 0.051 0.000 0.839 163 N CB 0.355 38.865 38.487 0.039 0.000 1.081 163 N HN 0.067 nan 8.380 nan 0.000 0.460 164 P HA -0.040 nan 4.420 nan 0.000 0.226 164 P C 1.052 178.379 177.300 0.045 0.000 1.153 164 P CA 0.615 63.750 63.100 0.057 0.000 0.777 164 P CB 0.138 31.870 31.700 0.054 0.000 0.794 165 S N -0.629 115.093 115.700 0.037 0.000 2.368 165 S HA -0.141 4.329 4.470 0.000 0.000 0.226 165 S C 1.136 175.749 174.600 0.022 0.000 1.044 165 S CA 1.336 59.553 58.200 0.029 0.000 1.062 165 S CB -0.836 62.379 63.200 0.025 0.000 0.931 165 S HN 0.304 nan 8.310 nan 0.000 0.440 169 G N 2.726 111.573 108.800 0.078 0.000 3.748 169 G HA2 0.566 4.526 3.960 0.000 0.000 0.292 169 G HA3 0.566 4.526 3.960 0.000 0.000 0.292 169 G C -1.275 173.824 174.900 0.332 0.000 3.340 169 G CA -0.179 45.030 45.100 0.182 0.000 0.603 169 G HN 0.266 nan 8.290 nan 0.000 0.290 170 Q N -0.379 119.668 119.800 0.412 0.000 2.553 170 Q HA 0.732 5.072 4.340 0.000 0.000 0.293 170 Q C -1.278 174.864 176.000 0.235 0.000 1.038 170 Q CA -1.197 54.879 55.803 0.455 0.000 0.777 170 Q CB 3.395 32.348 28.738 0.358 0.000 1.487 170 Q HN 0.204 nan 8.270 nan 0.000 0.426 171 V N 1.301 121.276 119.914 0.102 0.000 2.443 171 V HA 0.402 4.522 4.120 0.000 0.000 0.293 171 V C -0.927 175.257 176.094 0.149 0.000 1.021 171 V CA -0.698 61.556 62.300 -0.077 0.000 0.848 171 V CB 1.741 33.249 31.823 -0.525 0.000 0.998 171 V HN 0.495 nan 8.190 nan 0.000 0.424 172 V N 6.563 126.546 119.914 0.116 0.000 2.357 172 V HA 0.473 4.593 4.120 0.000 0.000 0.284 172 V C -0.030 176.039 176.094 -0.043 0.000 1.018 172 V CA -0.422 61.907 62.300 0.048 0.000 0.841 172 V CB 1.608 33.413 31.823 -0.029 0.000 0.991 172 V HN 0.663 nan 8.190 nan 0.000 0.437 173 L N 5.189 126.416 121.223 0.006 0.000 2.399 173 L HA 0.580 4.920 4.340 0.000 0.000 0.266 173 L C -0.044 176.730 176.870 -0.161 0.000 1.114 173 L CA -0.483 54.381 54.840 0.039 0.000 0.804 173 L CB 0.622 42.776 42.059 0.159 0.000 1.146 173 L HN 0.560 nan 8.230 nan 0.000 0.451 174 H N 3.225 122.391 119.070 0.159 0.000 2.538 174 H HA 0.646 5.202 4.556 0.000 0.000 0.353 174 H C -0.887 174.508 175.328 0.111 0.000 1.109 174 H CA -0.553 55.561 56.048 0.111 0.000 1.192 174 H CB 2.116 31.925 29.762 0.079 0.000 1.555 174 H HN 0.356 nan 8.280 nan 0.000 0.518 175 L N 1.973 123.313 121.223 0.196 0.000 2.388 175 L HA 0.502 4.842 4.340 0.000 0.000 0.264 175 L C -0.237 176.695 176.870 0.104 0.000 0.998 175 L CA -0.916 54.005 54.840 0.134 0.000 0.817 175 L CB 2.204 44.320 42.059 0.095 0.000 1.338 175 L HN 0.417 nan 8.230 nan 0.000 0.414 176 N N 0.010 118.759 118.700 0.081 0.000 2.277 176 N HA 0.799 5.539 4.740 0.000 0.000 0.286 176 N C -0.160 175.378 175.510 0.046 0.000 1.140 176 N CA 0.785 53.869 53.050 0.057 0.000 0.799 176 N CB 2.451 40.966 38.487 0.048 0.000 1.596 176 N HN 1.011 nan 8.380 nan 0.000 0.473 177 G N 1.810 110.631 108.800 0.035 0.000 2.601 177 G HA2 -0.182 3.778 3.960 0.000 0.000 0.224 177 G HA3 -0.182 3.778 3.960 0.000 0.000 0.224 177 G C -0.971 173.944 174.900 0.024 0.000 1.171 177 G CA -0.566 44.551 45.100 0.027 0.000 1.009 177 G HN 0.608 nan 8.290 nan 0.000 0.589 178 K N 2.213 122.626 120.400 0.021 0.000 2.111 178 K HA 0.233 4.553 4.320 0.000 0.000 0.249 178 K C 0.204 176.817 176.600 0.021 0.000 1.157 178 K CA 0.011 56.309 56.287 0.018 0.000 1.048 178 K CB -0.499 32.009 32.500 0.013 0.000 1.498 178 K HN 0.466 nan 8.250 nan 0.000 0.344 179 N N 3.041 121.756 118.700 0.026 0.000 2.696 179 N HA -0.215 4.525 4.740 0.000 0.000 0.271 179 N C -1.113 174.417 175.510 0.034 0.000 0.997 179 N CA 1.200 54.268 53.050 0.030 0.000 0.801 179 N CB -0.656 37.844 38.487 0.021 0.000 0.913 179 N HN 0.610 nan 8.380 nan 0.000 0.557 180 E N -0.383 119.844 120.200 0.044 0.000 2.171 180 E HA 0.382 4.733 4.350 0.000 0.000 0.271 180 E C -0.102 176.548 176.600 0.084 0.000 0.916 180 E CA -0.904 55.525 56.400 0.048 0.000 0.774 180 E CB 1.872 31.598 29.700 0.043 0.000 1.128 180 E HN -0.049 nan 8.360 nan 0.000 0.403 181 V N 3.689 123.657 119.914 0.091 0.000 2.488 181 V HA -0.002 4.118 4.120 0.000 0.000 0.277 181 V C 0.895 177.152 176.094 0.271 0.000 1.046 181 V CA 0.071 62.477 62.300 0.176 0.000 0.986 181 V CB 1.050 32.973 31.823 0.167 0.000 0.989 181 V HN 0.614 nan 8.190 nan 0.000 0.475 182 V N 2.552 122.652 119.914 0.311 0.000 3.455 182 V HA 0.233 4.353 4.120 0.000 0.000 0.250 182 V C 0.674 176.941 176.094 0.287 0.000 1.230 182 V CA 0.837 63.317 62.300 0.300 0.000 1.105 182 V CB 0.264 32.183 31.823 0.159 0.000 0.850 182 V HN 0.923 nan 8.190 nan 0.000 0.461 183 S N 0.096 115.951 115.700 0.259 0.000 2.636 183 S HA 0.760 5.230 4.470 0.000 0.000 0.268 183 S C -1.397 173.352 174.600 0.248 0.000 1.159 183 S CA -0.625 57.599 58.200 0.040 0.000 0.815 183 S CB 2.194 65.378 63.200 -0.027 0.000 1.130 183 S HN 0.631 nan 8.310 nan 0.000 0.471 184 Y N -1.035 119.237 120.300 -0.048 0.000 2.552 184 Y HA 0.761 5.311 4.550 0.000 0.000 0.337 184 Y C -1.716 174.182 175.900 -0.003 0.000 1.094 184 Y CA -1.048 57.065 58.100 0.021 0.000 1.028 184 Y CB 0.834 39.265 38.460 -0.048 0.000 1.321 184 Y HN 0.566 nan 8.280 nan 0.000 0.456 185 D N 2.468 122.937 120.400 0.115 0.000 2.225 185 D HA 0.299 4.939 4.640 0.000 0.000 0.249 185 D C -1.146 175.209 176.300 0.092 0.000 1.052 185 D CA -0.252 53.760 54.000 0.020 0.000 0.909 185 D CB 2.142 43.002 40.800 0.099 0.000 1.186 185 D HN 0.713 nan 8.370 nan 0.000 0.431 186 Q N 0.363 120.163 119.800 0.001 0.000 2.309 186 Q HA 0.477 4.817 4.340 0.000 0.000 0.273 186 Q C -1.663 174.377 176.000 0.067 0.000 1.040 186 Q CA -0.671 55.165 55.803 0.055 0.000 0.834 186 Q CB 1.914 30.712 28.738 0.099 0.000 1.345 186 Q HN 0.555 nan 8.270 nan 0.000 0.414 187 T N -0.340 114.345 114.554 0.219 0.000 2.909 187 T HA 0.770 5.120 4.350 0.000 0.000 0.299 187 T C -0.792 174.165 174.700 0.427 0.000 1.073 187 T CA -0.606 61.685 62.100 0.317 0.000 0.999 187 T CB 1.945 70.938 68.868 0.208 0.000 1.098 187 T HN 0.439 nan 8.240 nan 0.000 0.477 188 T N 2.643 117.423 114.554 0.377 0.000 2.921 188 T HA 0.548 4.898 4.350 0.000 0.000 0.297 188 T C -0.334 174.396 174.700 0.050 0.000 1.013 188 T CA -0.788 61.464 62.100 0.254 0.000 0.990 188 T CB 1.159 70.175 68.868 0.246 0.000 1.023 188 T HN 0.629 nan 8.240 nan 0.000 0.447 189 L N 3.152 124.368 121.223 -0.012 0.000 2.357 189 L HA 0.626 4.966 4.340 0.000 0.000 0.273 189 L C 0.633 177.326 176.870 -0.295 0.000 1.080 189 L CA -0.524 54.189 54.840 -0.211 0.000 0.803 189 L CB 0.984 42.872 42.059 -0.285 0.000 1.174 189 L HN 0.811 nan 8.230 nan 0.000 0.443 190 E N -0.107 119.826 120.200 -0.446 0.000 2.445 190 E HA 0.428 4.778 4.350 0.000 0.000 0.273 190 E C -0.995 175.319 176.600 -0.476 0.000 0.961 190 E CA -0.949 55.235 56.400 -0.361 0.000 0.807 190 E CB 1.650 31.228 29.700 -0.202 0.000 1.362 190 E HN 0.439 nan 8.360 nan 0.000 0.453 191 T N 0.530 114.938 114.554 -0.243 0.000 3.655 191 T HA -0.195 4.155 4.350 0.000 0.000 0.396 191 T C -0.725 173.827 174.700 -0.246 0.000 0.764 191 T CA 0.610 62.603 62.100 -0.178 0.000 2.058 191 T CB -1.956 66.806 68.868 -0.175 0.000 1.737 191 T HN 0.356 nan 8.240 nan 0.000 0.746 192 F N 1.724 121.627 119.950 -0.078 0.000 2.443 192 F HA 0.474 5.001 4.527 0.000 0.000 0.353 192 F C 1.225 176.957 175.800 -0.112 0.000 1.101 192 F CA -0.006 57.916 58.000 -0.130 0.000 1.226 192 F CB 0.879 39.834 39.000 -0.074 0.000 1.140 192 F HN 0.062 nan 8.300 nan 0.000 0.557 193 K N 3.022 123.423 120.400 0.002 0.000 2.468 193 K HA 0.274 4.594 4.320 0.000 0.000 0.252 193 K C -1.200 175.350 176.600 -0.084 0.000 0.932 193 K CA -0.994 55.270 56.287 -0.038 0.000 0.794 193 K CB 2.359 34.826 32.500 -0.056 0.000 1.241 193 K HN 0.571 nan 8.250 nan 0.000 0.428 194 Q N 3.010 122.740 119.800 -0.116 0.000 2.337 194 Q HA 0.182 4.522 4.340 0.000 0.000 0.255 194 Q C 1.038 176.999 176.000 -0.065 0.000 0.997 194 Q CA -0.122 55.586 55.803 -0.160 0.000 0.925 194 Q CB 0.526 29.005 28.738 -0.432 0.000 1.212 194 Q HN 0.659 nan 8.270 nan 0.000 0.436 195 I N -0.553 120.009 120.570 -0.014 0.000 3.462 195 I HA 0.151 4.321 4.170 0.000 0.000 0.290 195 I C 0.263 176.407 176.117 0.045 0.000 1.236 195 I CA 0.346 61.649 61.300 0.005 0.000 1.418 195 I CB 0.572 38.567 38.000 -0.009 0.000 1.102 195 I HN 0.459 nan 8.210 nan 0.000 0.441 196 Q N 2.421 122.278 119.800 0.096 0.000 2.280 196 Q HA 0.296 4.636 4.340 0.000 0.000 0.259 196 Q C -1.308 174.811 176.000 0.199 0.000 0.964 196 Q CA -0.701 55.172 55.803 0.117 0.000 0.844 196 Q CB 2.187 30.975 28.738 0.084 0.000 1.334 196 Q HN 0.291 nan 8.270 nan 0.000 0.423 197 K N 3.389 123.910 120.400 0.201 0.000 2.172 197 K HA 0.378 4.698 4.320 0.000 0.000 0.276 197 K C -0.947 175.696 176.600 0.072 0.000 1.013 197 K CA -0.026 56.385 56.287 0.207 0.000 0.913 197 K CB 1.054 33.692 32.500 0.230 0.000 1.055 197 K HN 0.601 nan 8.250 nan 0.000 0.461 198 E N 1.552 121.753 120.200 0.002 0.000 2.383 198 E HA 0.077 4.427 4.350 0.000 0.000 0.275 198 E C -1.471 175.103 176.600 -0.043 0.000 0.918 198 E CA -0.797 55.599 56.400 -0.006 0.000 0.764 198 E CB 2.134 31.846 29.700 0.019 0.000 1.252 198 E HN 0.657 nan 8.360 nan 0.000 0.449 199 S N 2.059 117.746 115.700 -0.022 0.000 2.549 199 S HA 0.311 4.781 4.470 0.000 0.000 0.279 199 S C -0.015 174.586 174.600 0.002 0.000 1.321 199 S CA -0.447 57.741 58.200 -0.019 0.000 1.054 199 S CB 0.137 63.331 63.200 -0.011 0.000 0.899 199 S HN 0.330 nan 8.310 nan 0.000 0.497 200 L N 4.679 125.916 121.223 0.022 0.000 2.358 200 L HA 0.596 4.936 4.340 0.000 0.000 0.268 200 L C 0.603 177.552 176.870 0.131 0.000 1.032 200 L CA -1.204 53.689 54.840 0.088 0.000 0.805 200 L CB 1.057 43.191 42.059 0.124 0.000 1.253 200 L HN 0.706 nan 8.230 nan 0.000 0.452 201 I N -1.530 119.163 120.570 0.205 0.000 2.764 201 I HA 0.357 4.527 4.170 0.000 0.000 0.294 201 I C 0.565 176.823 176.117 0.235 0.000 1.045 201 I CA -0.442 60.961 61.300 0.173 0.000 1.340 201 I CB 1.510 39.591 38.000 0.136 0.000 1.436 201 I HN 0.693 nan 8.210 nan 0.000 0.567 202 T N 1.306 115.884 114.554 0.041 0.000 2.882 202 T HA 0.286 4.636 4.350 0.000 0.000 0.287 202 T C 0.252 174.723 174.700 -0.381 0.000 1.014 202 T CA -0.567 61.485 62.100 -0.080 0.000 1.049 202 T CB 0.897 69.715 68.868 -0.082 0.000 1.001 202 T HN 0.767 nan 8.240 nan 0.000 0.525 206 A N 1.305 124.009 122.820 -0.195 0.000 1.898 206 A HA -0.053 4.267 4.320 0.000 0.000 0.216 206 A C 2.233 179.750 177.584 -0.111 0.000 1.181 206 A CA 1.896 53.863 52.037 -0.117 0.000 0.620 206 A CB -0.611 18.279 19.000 -0.184 0.000 0.819 206 A HN 0.126 nan 8.150 nan 0.000 0.442 207 V N 0.308 120.112 119.914 -0.184 0.000 2.427 207 V HA -0.247 3.873 4.120 0.000 0.000 0.248 207 V C 2.330 178.351 176.094 -0.122 0.000 1.051 207 V CA 2.086 64.284 62.300 -0.170 0.000 1.048 207 V CB -0.924 30.749 31.823 -0.250 0.000 0.666 207 V HN 0.610 nan 8.190 nan 0.000 0.456 208 E N -0.120 120.001 120.200 -0.132 0.000 2.118 208 E HA -0.262 4.088 4.350 0.000 0.000 0.195 208 E C 2.170 178.797 176.600 0.046 0.000 0.992 208 E CA 1.293 57.672 56.400 -0.036 0.000 0.804 208 E CB -0.212 29.448 29.700 -0.067 0.000 0.741 208 E HN 0.408 nan 8.360 nan 0.000 0.458 209 L N 0.736 121.958 121.223 -0.000 0.000 2.056 209 L HA -0.175 4.165 4.340 0.000 0.000 0.207 209 L C 2.224 179.130 176.870 0.060 0.000 1.078 209 L CA 1.192 56.059 54.840 0.046 0.000 0.749 209 L CB -0.161 41.912 42.059 0.025 0.000 0.901 209 L HN 0.125 nan 8.230 nan 0.000 0.433 210 L N -2.205 118.999 121.223 -0.031 0.000 2.017 210 L HA -0.282 4.058 4.340 0.000 0.000 0.208 210 L C 2.504 179.328 176.870 -0.077 0.000 1.073 210 L CA 1.515 56.270 54.840 -0.142 0.000 0.745 210 L CB -0.813 41.044 42.059 -0.337 0.000 0.894 210 L HN 0.309 nan 8.230 nan 0.000 0.432 211 Y N -0.150 120.084 120.300 -0.110 0.000 2.145 211 Y HA -0.368 4.182 4.550 0.000 0.000 0.286 211 Y C 2.650 178.546 175.900 -0.006 0.000 1.145 211 Y CA 1.652 59.710 58.100 -0.070 0.000 1.148 211 Y CB -0.746 37.683 38.460 -0.052 0.000 0.981 211 Y HN 0.176 nan 8.280 nan 0.000 0.507 212 Y N 1.264 121.447 120.300 -0.195 0.000 2.207 212 Y HA -0.249 4.301 4.550 0.000 0.000 0.287 212 Y C 1.669 177.435 175.900 -0.222 0.000 1.156 212 Y CA 2.230 60.192 58.100 -0.229 0.000 1.182 212 Y CB -0.488 37.923 38.460 -0.083 0.000 0.979 212 Y HN 0.284 nan 8.280 nan 0.000 0.521 213 Q N 0.862 120.542 119.800 -0.201 0.000 2.225 213 Q HA 0.023 4.363 4.340 0.000 0.000 0.222 213 Q C 0.047 175.919 176.000 -0.214 0.000 0.887 213 Q CA 0.155 55.816 55.803 -0.237 0.000 0.958 213 Q CB -0.191 28.501 28.738 -0.077 0.000 1.058 213 Q HN 0.381 nan 8.270 nan 0.000 0.459 214 N N 1.199 119.728 118.700 -0.286 0.000 2.725 214 N HA -0.215 4.525 4.740 0.000 0.000 0.251 214 N C 0.128 175.563 175.510 -0.126 0.000 1.031 214 N CA 0.687 53.598 53.050 -0.231 0.000 0.720 214 N CB -0.347 38.020 38.487 -0.200 0.000 0.930 214 N HN 0.414 nan 8.380 nan 0.000 0.543 215 Q N -0.716 119.006 119.800 -0.129 0.000 2.378 215 Q HA 0.249 4.589 4.340 0.000 0.000 0.229 215 Q C 0.511 176.470 176.000 -0.068 0.000 0.882 215 Q CA 0.333 56.084 55.803 -0.086 0.000 0.936 215 Q CB 0.725 29.310 28.738 -0.254 0.000 1.092 215 Q HN 0.498 nan 8.270 nan 0.000 0.535 216 L N 1.937 123.117 121.223 -0.071 0.000 2.307 216 L HA 0.335 4.675 4.340 0.000 0.000 0.282 216 L C 0.039 176.915 176.870 0.010 0.000 1.051 216 L CA -0.383 54.452 54.840 -0.010 0.000 0.804 216 L CB 1.047 43.135 42.059 0.048 0.000 1.197 216 L HN -0.228 nan 8.230 nan 0.000 0.431 217 K N 1.947 122.301 120.400 -0.075 0.000 2.098 217 K HA 0.334 4.654 4.320 0.000 0.000 0.261 217 K C -0.385 176.204 176.600 -0.018 0.000 0.987 217 K CA -0.778 55.444 56.287 -0.108 0.000 0.916 217 K CB 1.176 33.461 32.500 -0.359 0.000 1.039 217 K HN 0.461 nan 8.250 nan 0.000 0.455 218 E N 0.804 121.035 120.200 0.051 0.000 2.436 218 E HA -0.116 4.234 4.350 0.000 0.000 0.262 218 E C -0.740 175.987 176.600 0.212 0.000 1.063 218 E CA 0.555 57.010 56.400 0.092 0.000 0.944 218 E CB 0.018 29.819 29.700 0.168 0.000 0.950 218 E HN 0.448 nan 8.360 nan 0.000 0.444 219 Y N -1.076 119.277 120.300 0.088 0.000 4.177 219 Y HA -0.287 4.263 4.550 0.000 0.000 0.227 219 Y C 0.185 176.139 175.900 0.091 0.000 1.154 219 Y CA 0.601 58.751 58.100 0.083 0.000 1.887 219 Y CB -2.319 36.167 38.460 0.043 0.000 1.594 219 Y HN 0.390 nan 8.280 nan 0.000 0.668 220 S N -1.531 114.269 115.700 0.167 0.000 2.617 220 S HA 0.788 5.258 4.470 0.000 0.000 0.283 220 S C 0.117 174.796 174.600 0.132 0.000 1.189 220 S CA -0.614 57.692 58.200 0.177 0.000 1.036 220 S CB 2.520 65.798 63.200 0.130 0.000 1.014 220 S HN 0.153 nan 8.310 nan 0.000 0.522 221 T N 1.896 116.533 114.554 0.138 0.000 2.797 221 T HA 0.412 4.762 4.350 0.000 0.000 0.279 221 T C -0.372 174.393 174.700 0.108 0.000 0.991 221 T CA -0.575 61.587 62.100 0.104 0.000 0.979 221 T CB 1.240 70.160 68.868 0.086 0.000 0.943 221 T HN 0.535 nan 8.240 nan 0.000 0.444 222 V N 5.660 125.639 119.914 0.108 0.000 2.356 222 V HA 0.127 4.247 4.120 0.000 0.000 0.258 222 V C 1.382 177.536 176.094 0.099 0.000 1.065 222 V CA -0.237 62.127 62.300 0.107 0.000 0.935 222 V CB 0.423 32.309 31.823 0.107 0.000 1.061 222 V HN 0.754 nan 8.190 nan 0.000 0.484 223 K N 2.677 123.132 120.400 0.091 0.000 2.103 223 K HA 0.045 4.365 4.320 0.000 0.000 0.204 223 K C 0.874 177.534 176.600 0.100 0.000 1.052 223 K CA 0.958 57.295 56.287 0.084 0.000 0.945 223 K CB 0.164 32.706 32.500 0.069 0.000 0.722 223 K HN 0.784 nan 8.250 nan 0.000 0.443 224 S N -1.614 114.158 115.700 0.120 0.000 2.547 224 S HA 0.303 4.773 4.470 0.000 0.000 0.270 224 S C -1.166 173.529 174.600 0.158 0.000 1.150 224 S CA -1.122 57.163 58.200 0.142 0.000 0.850 224 S CB 1.713 65.017 63.200 0.173 0.000 1.118 224 S HN 0.153 nan 8.310 nan 0.000 0.461 225 C N 3.517 122.912 119.300 0.158 0.000 2.534 225 C HA 0.650 5.110 4.460 0.000 0.000 0.309 225 C C -0.749 174.450 174.990 0.348 0.000 1.072 225 C CA -0.445 58.683 59.018 0.183 0.000 1.441 225 C CB -0.832 26.895 27.740 -0.021 0.000 1.906 225 C HN 0.817 nan 8.230 nan 0.000 0.429 226 K N 3.544 124.221 120.400 0.461 0.000 2.118 226 K HA 0.455 4.775 4.320 0.000 0.000 0.254 226 K C -0.810 176.177 176.600 0.645 0.000 0.961 226 K CA -0.361 56.256 56.287 0.550 0.000 0.876 226 K CB 2.238 35.043 32.500 0.508 0.000 1.077 226 K HN 0.624 nan 8.250 nan 0.000 0.440 227 F N 0.106 120.259 119.950 0.339 0.000 2.397 227 F HA 0.573 5.100 4.527 0.000 0.000 0.331 227 F C 0.372 176.125 175.800 -0.078 0.000 1.090 227 F CA 0.389 58.296 58.000 -0.156 0.000 1.065 227 F CB 1.505 40.192 39.000 -0.523 0.000 1.184 227 F HN 0.678 nan 8.300 nan 0.000 0.499 228 G N 2.817 110.948 108.800 -1.116 0.000 2.494 228 G HA2 0.408 4.368 3.960 0.000 0.000 0.308 228 G HA3 0.408 4.368 3.960 0.000 0.000 0.308 228 G C -2.353 171.916 174.900 -1.051 0.000 1.263 228 G CA -0.691 44.000 45.100 -0.681 0.000 0.840 228 G HN 0.558 nan 8.290 nan 0.000 0.479 229 Y N -1.350 118.795 120.300 -0.259 0.000 2.581 229 Y HA 0.691 5.241 4.550 0.000 0.000 0.345 229 Y C 0.043 175.889 175.900 -0.091 0.000 1.036 229 Y CA -0.869 57.114 58.100 -0.196 0.000 1.042 229 Y CB 2.622 40.989 38.460 -0.156 0.000 1.289 229 Y HN 0.714 nan 8.280 nan 0.000 0.471 230 V N -0.880 119.081 119.914 0.078 0.000 2.888 230 V HA 0.937 5.057 4.120 0.000 0.000 0.309 230 V C -0.416 175.676 176.094 -0.004 0.000 1.114 230 V CA -1.342 60.970 62.300 0.020 0.000 0.940 230 V CB 1.240 33.072 31.823 0.016 0.000 1.021 230 V HN 1.051 nan 8.190 nan 0.000 0.426 231 A N 2.845 125.639 122.820 -0.044 0.000 2.545 231 A HA 0.246 4.566 4.320 0.000 0.000 0.253 231 A C 0.910 178.467 177.584 -0.045 0.000 1.074 231 A CA 0.579 52.575 52.037 -0.068 0.000 0.760 231 A CB 0.264 19.217 19.000 -0.078 0.000 1.005 231 A HN 1.085 nan 8.150 nan 0.000 0.506 232 Q N 1.077 120.827 119.800 -0.083 0.000 2.096 232 Q HA 0.160 4.500 4.340 0.000 0.000 0.197 232 Q C -0.466 175.625 176.000 0.151 0.000 0.964 232 Q CA 1.711 57.522 55.803 0.013 0.000 0.838 232 Q CB 0.105 28.838 28.738 -0.009 0.000 0.906 232 Q HN 0.983 nan 8.270 nan 0.000 0.444 233 Y N -4.499 115.792 120.300 -0.015 0.000 2.970 233 Y HA 0.422 4.972 4.550 0.000 0.000 0.396 233 Y C -3.147 172.741 175.900 -0.021 0.000 1.171 233 Y CA -2.110 55.981 58.100 -0.015 0.000 1.197 233 Y CB -0.000 38.454 38.460 -0.009 0.000 1.550 233 Y HN -0.170 nan 8.280 nan 0.000 0.470 234 P HA 0.747 nan 4.420 nan 0.000 0.286 234 P C -1.534 175.806 177.300 0.067 0.000 1.292 234 P CA -0.634 62.474 63.100 0.012 0.000 0.842 234 P CB 2.801 34.525 31.700 0.040 0.000 1.207 235 L N -0.042 121.179 121.223 -0.004 0.000 2.929 235 L HA 0.178 4.518 4.340 0.000 0.000 0.246 235 L C -0.298 176.560 176.870 -0.020 0.000 0.960 235 L CA 0.044 54.895 54.840 0.017 0.000 1.056 235 L CB 0.643 42.721 42.059 0.033 0.000 1.437 235 L HN 0.667 nan 8.230 nan 0.000 0.514 236 T N -0.963 113.584 114.554 -0.012 0.000 0.572 236 T HA -0.353 3.998 4.350 0.000 0.000 0.774 236 T C 1.142 175.815 174.700 -0.044 0.000 0.992 236 T CA 0.920 63.004 62.100 -0.026 0.000 4.077 236 T CB -0.890 67.960 68.868 -0.030 0.000 2.303 236 T HN 0.664 nan 8.240 nan 0.000 0.398 237 S N 0.742 116.408 115.700 -0.056 0.000 2.380 237 S HA -0.148 4.323 4.470 0.000 0.000 0.229 237 S C 1.002 175.541 174.600 -0.102 0.000 1.043 237 S CA 2.242 60.395 58.200 -0.078 0.000 1.038 237 S CB -1.142 62.006 63.200 -0.088 0.000 0.872 237 S HN 0.889 nan 8.310 nan 0.000 0.456 238 T N 3.948 118.441 114.554 -0.102 0.000 2.734 238 T HA 0.058 4.408 4.350 0.000 0.000 0.269 238 T C -0.226 174.384 174.700 -0.149 0.000 0.964 238 T CA 0.226 62.250 62.100 -0.128 0.000 1.226 238 T CB 0.067 68.871 68.868 -0.106 0.000 0.910 238 T HN 0.316 nan 8.240 nan 0.000 0.534 239 Q N 2.457 122.151 119.800 -0.177 0.000 2.267 239 Q HA 0.316 4.656 4.340 0.000 0.000 0.255 239 Q C -0.354 175.507 176.000 -0.230 0.000 0.923 239 Q CA -0.362 55.321 55.803 -0.199 0.000 0.925 239 Q CB 1.896 30.530 28.738 -0.173 0.000 1.195 239 Q HN 0.424 nan 8.270 nan 0.000 0.417 240 V N 5.314 125.048 119.914 -0.300 0.000 2.348 240 V HA 0.302 4.422 4.120 0.000 0.000 0.270 240 V C 0.230 176.192 176.094 -0.221 0.000 1.037 240 V CA -0.396 61.737 62.300 -0.277 0.000 0.872 240 V CB 0.630 32.229 31.823 -0.373 0.000 1.002 240 V HN 0.536 nan 8.190 nan 0.000 0.464 241 L N 4.459 125.591 121.223 -0.151 0.000 2.325 241 L HA 0.871 5.211 4.340 0.000 0.000 0.279 241 L C 0.353 177.235 176.870 0.020 0.000 1.054 241 L CA -0.303 54.489 54.840 -0.079 0.000 0.804 241 L CB 1.471 43.457 42.059 -0.122 0.000 1.200 241 L HN 0.679 nan 8.230 nan 0.000 0.436 242 A N 3.878 126.755 122.820 0.096 0.000 2.413 242 A HA 0.878 5.198 4.320 0.000 0.000 0.307 242 A C -2.674 174.956 177.584 0.075 0.000 1.087 242 A CA -1.687 50.425 52.037 0.126 0.000 0.750 242 A CB 1.638 20.667 19.000 0.048 0.000 1.296 242 A HN 0.428 nan 8.150 nan 0.000 0.423 243 P HA 0.402 nan 4.420 nan 0.000 0.275 243 P C -0.462 176.511 177.300 -0.545 0.000 1.227 243 P CA 0.066 62.783 63.100 -0.638 0.000 0.781 243 P CB 1.166 32.584 31.700 -0.469 0.000 0.906 244 V N -0.360 119.084 119.914 -0.783 0.000 3.114 244 V HA 0.613 4.733 4.120 0.000 0.000 0.308 244 V C -1.589 174.146 176.094 -0.598 0.000 1.168 244 V CA -1.242 60.769 62.300 -0.482 0.000 1.015 244 V CB 1.899 33.605 31.823 -0.195 0.000 1.050 244 V HN 0.408 nan 8.190 nan 0.000 0.433 245 W N 1.487 122.747 121.300 -0.067 0.000 2.390 245 W HA 0.712 5.372 4.660 0.000 0.000 0.312 245 W C 0.571 177.097 176.519 0.012 0.000 1.123 245 W CA -0.567 56.787 57.345 0.015 0.000 1.202 245 W CB 1.372 30.865 29.460 0.056 0.000 1.251 245 W HN 0.432 nan 8.180 nan 0.000 0.511 246 R N 4.586 125.248 120.500 0.269 0.000 2.247 246 R HA 0.388 4.729 4.340 0.000 0.000 0.329 246 R C -0.982 175.462 176.300 0.240 0.000 1.014 246 R CA -0.500 55.660 56.100 0.101 0.000 0.907 246 R CB 0.227 30.398 30.300 -0.214 0.000 1.146 246 R HN 0.623 nan 8.270 nan 0.000 0.499 247 I N 3.224 123.952 120.570 0.264 0.000 2.321 247 I HA 0.160 4.330 4.170 0.000 0.000 0.291 247 I C 0.316 176.605 176.117 0.287 0.000 0.998 247 I CA -0.339 61.118 61.300 0.261 0.000 1.227 247 I CB 1.930 40.065 38.000 0.226 0.000 1.368 247 I HN 0.262 nan 8.210 nan 0.000 0.466 248 T N 6.123 120.811 114.554 0.223 0.000 2.771 248 T HA 0.435 4.785 4.350 0.000 0.000 0.291 248 T C -0.053 174.704 174.700 0.096 0.000 0.954 248 T CA -0.338 61.830 62.100 0.113 0.000 1.045 248 T CB 1.388 70.323 68.868 0.111 0.000 0.917 248 T HN 0.183 nan 8.240 nan 0.000 0.484 249 V N 3.887 123.847 119.914 0.077 0.000 2.769 249 V HA 0.650 4.770 4.120 0.000 0.000 0.312 249 V C -0.166 175.983 176.094 0.092 0.000 1.061 249 V CA -0.879 61.506 62.300 0.142 0.000 0.931 249 V CB 2.006 34.000 31.823 0.284 0.000 1.010 249 V HN 0.982 nan 8.190 nan 0.000 0.433 250 E N 3.805 124.088 120.200 0.137 0.000 2.356 250 E HA 0.736 5.086 4.350 0.000 0.000 0.275 250 E C -1.814 174.933 176.600 0.245 0.000 0.904 250 E CA -0.702 55.767 56.400 0.116 0.000 0.757 250 E CB 2.701 32.396 29.700 -0.007 0.000 1.232 250 E HN 0.690 nan 8.360 nan 0.000 0.442 251 Y N -0.943 119.373 120.300 0.026 0.000 2.840 251 Y HA 0.599 5.149 4.550 0.000 0.000 0.324 251 Y C -1.127 174.788 175.900 0.024 0.000 1.378 251 Y CA -1.336 56.791 58.100 0.045 0.000 1.077 251 Y CB 0.978 39.481 38.460 0.072 0.000 1.361 251 Y HN 0.303 nan 8.280 nan 0.000 0.459 252 E N 1.590 121.860 120.200 0.116 0.000 2.214 252 E HA 0.278 4.628 4.350 0.000 0.000 0.274 252 E C -0.870 175.745 176.600 0.026 0.000 0.977 252 E CA -1.023 55.372 56.400 -0.008 0.000 0.827 252 E CB 2.230 31.939 29.700 0.015 0.000 1.130 252 E HN 0.469 nan 8.360 nan 0.000 0.394 261 T N 2.040 116.536 114.554 -0.097 0.000 2.987 261 T HA 0.348 4.698 4.350 0.000 0.000 0.288 261 T C -0.210 174.382 174.700 -0.179 0.000 0.981 261 T CA 0.003 62.029 62.100 -0.123 0.000 1.031 261 T CB 0.166 68.991 68.868 -0.072 0.000 0.976 261 T HN -0.123 nan 8.240 nan 0.000 0.612 262 V N 4.200 123.917 119.914 -0.328 0.000 2.904 262 V HA 0.332 4.452 4.120 0.000 0.000 0.305 262 V C 0.185 176.074 176.094 -0.341 0.000 1.067 262 V CA -0.437 61.633 62.300 -0.382 0.000 1.044 262 V CB 1.727 33.175 31.823 -0.625 0.000 1.050 262 V HN 0.753 nan 8.190 nan 0.000 0.475 263 Q N 2.286 121.940 119.800 -0.244 0.000 2.413 263 Q HA 0.648 4.989 4.340 0.000 0.000 0.276 263 Q C -1.293 174.510 176.000 -0.329 0.000 1.099 263 Q CA -0.690 54.949 55.803 -0.272 0.000 0.814 263 Q CB 2.976 31.521 28.738 -0.321 0.000 1.379 263 Q HN 0.657 nan 8.270 nan 0.000 0.436 264 E N 0.952 120.902 120.200 -0.418 0.000 2.292 264 E HA 0.385 4.735 4.350 0.000 0.000 0.272 264 E C -1.708 174.492 176.600 -0.667 0.000 0.881 264 E CA -0.526 55.628 56.400 -0.410 0.000 0.754 264 E CB 1.704 31.339 29.700 -0.108 0.000 1.201 264 E HN 0.424 nan 8.360 nan 0.000 0.425 265 Y N 1.768 121.891 120.300 -0.296 0.000 2.341 265 Y HA 0.460 5.010 4.550 0.000 0.000 0.338 265 Y C -0.605 175.060 175.900 -0.391 0.000 0.965 265 Y CA -0.760 57.228 58.100 -0.187 0.000 1.108 265 Y CB 0.939 39.358 38.460 -0.068 0.000 1.180 265 Y HN 0.350 nan 8.280 nan 0.000 0.458 266 F N 0.895 120.942 119.950 0.162 0.000 2.520 266 F HA 0.550 5.077 4.527 0.000 0.000 0.322 266 F C 0.004 175.855 175.800 0.085 0.000 1.103 266 F CA -0.928 57.138 58.000 0.110 0.000 0.926 266 F CB 2.134 41.186 39.000 0.087 0.000 1.154 266 F HN 0.265 nan 8.300 nan 0.000 0.453 267 T N 3.176 117.865 114.554 0.225 0.000 2.758 267 T HA 0.602 4.952 4.350 0.000 0.000 0.285 267 T C -0.616 174.175 174.700 0.151 0.000 0.981 267 T CA -0.554 61.620 62.100 0.124 0.000 0.965 267 T CB 1.322 70.209 68.868 0.031 0.000 0.927 267 T HN 0.275 nan 8.240 nan 0.000 0.448 268 V N 4.069 124.078 119.914 0.158 0.000 2.604 268 V HA 0.386 4.506 4.120 0.000 0.000 0.305 268 V C 0.294 176.463 176.094 0.125 0.000 1.043 268 V CA -1.179 61.215 62.300 0.156 0.000 0.888 268 V CB 2.000 33.937 31.823 0.191 0.000 0.995 268 V HN 0.825 nan 8.190 nan 0.000 0.429 269 N N 2.560 121.313 118.700 0.089 0.000 2.497 269 N HA 0.149 4.889 4.740 0.000 0.000 0.268 269 N C 0.811 176.359 175.510 0.064 0.000 1.171 269 N CA 0.502 53.576 53.050 0.041 0.000 0.948 269 N CB 1.923 40.435 38.487 0.043 0.000 1.069 269 N HN 0.831 nan 8.380 nan 0.000 0.460 270 A N 4.834 127.631 122.820 -0.038 0.000 2.132 270 A HA 0.131 4.451 4.320 0.000 0.000 0.213 270 A C 0.997 178.610 177.584 0.048 0.000 1.154 270 A CA 0.164 52.192 52.037 -0.015 0.000 0.753 270 A CB 0.066 18.853 19.000 -0.355 0.000 0.826 270 A HN 0.668 nan 8.150 nan 0.000 0.469 271 L N 1.320 122.555 121.223 0.020 0.000 2.369 271 L HA 0.138 4.478 4.340 0.000 0.000 0.279 271 L C 0.396 177.288 176.870 0.037 0.000 1.108 271 L CA -0.237 54.621 54.840 0.030 0.000 0.852 271 L CB 0.680 42.756 42.059 0.028 0.000 1.169 271 L HN 0.368 nan 8.230 nan 0.000 0.452 272 E N 3.035 123.254 120.200 0.032 0.000 2.104 272 E HA 0.095 4.445 4.350 0.000 0.000 0.278 272 E C -0.371 176.232 176.600 0.005 0.000 1.127 272 E CA -0.126 56.282 56.400 0.013 0.000 0.897 272 E CB 0.420 30.120 29.700 0.000 0.000 1.043 272 E HN 0.573 nan 8.360 nan 0.000 0.410 273 S N 1.612 117.314 115.700 0.005 0.000 2.539 273 S HA 0.074 4.544 4.470 0.000 0.000 0.185 273 S C 0.652 175.252 174.600 0.001 0.000 1.181 273 S CA -0.267 57.936 58.200 0.005 0.000 1.216 273 S CB 0.293 63.503 63.200 0.017 0.000 1.476 273 S HN 0.510 nan 8.310 nan 0.000 0.395 274 T N 0.322 114.869 114.554 -0.012 0.000 2.735 274 T HA 0.313 4.663 4.350 0.000 0.000 0.256 274 T C 0.702 175.394 174.700 -0.013 0.000 1.042 274 T CA 0.506 62.597 62.100 -0.015 0.000 1.147 274 T CB -0.580 68.269 68.868 -0.030 0.000 0.865 274 T HN 0.549 nan 8.240 nan 0.000 0.421 275 I N 2.246 122.804 120.570 -0.019 0.000 2.312 275 I HA 0.403 4.573 4.170 0.000 0.000 0.290 275 I C -0.448 175.664 176.117 -0.008 0.000 1.008 275 I CA -0.762 60.530 61.300 -0.014 0.000 1.226 275 I CB 1.307 39.296 38.000 -0.020 0.000 1.371 275 I HN 0.141 nan 8.210 nan 0.000 0.468 276 L N 0.000 121.222 121.223 -0.001 0.000 2.949 276 L HA 0.000 4.340 4.340 0.000 0.000 0.249 276 L CA 0.000 54.842 54.840 0.003 0.000 0.813 276 L CB 0.000 42.063 42.059 0.007 0.000 0.961 276 L HN 0.000 nan 8.230 nan 0.000 0.502