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 3h3e_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXRIHVLCDD SSQNGFESEH GFSVLVDSVL FDTGKSDVFL KNARKLGIDL DATA SEQUENCE PKDVLISHGH YDHAGGLLYL SGKRVWLRKE ALDQKYSGER YAGADWNEVL DATA SEQUENCE YYNTGKFVIE RITEIGKNXF LLGPANLRGK VPTGDFFVER NGERRKDLFE DATA SEQUENCE DEQTLVVRTK EGLVVITGcS HRGIDNILLD IAETFNERIK XVVGGFHLLK DATA SEQUENCE SSDDEIEKIV KAFNELGVET VVPcHcTGER AVDIFKREFL GKIXDcYAGL DATA SEQUENCE KLEVSD 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.326 175.328 -0.004 0.000 0.993 0 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 0 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 3 I N 1.516 122.007 120.570 -0.132 0.000 2.545 3 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 3 I C -0.991 174.951 176.117 -0.292 0.000 1.040 3 I CA -0.826 60.404 61.300 -0.117 0.000 1.068 3 I CB 2.117 40.052 38.000 -0.107 0.000 1.251 3 I HN 0.557 nan 8.210 nan 0.000 0.424 4 H N 3.887 122.904 119.070 -0.088 0.000 2.744 4 H HA 0.382 4.937 4.556 -0.000 0.000 0.339 4 H C -0.844 174.388 175.328 -0.159 0.000 1.004 4 H CA -0.522 55.452 56.048 -0.122 0.000 1.257 4 H CB 2.127 31.837 29.762 -0.088 0.000 1.552 4 H HN 0.168 nan 8.280 nan 0.000 0.522 5 V N 5.442 125.281 119.914 -0.124 0.000 2.439 5 V HA -0.006 4.114 4.120 -0.000 0.000 0.271 5 V C 1.017 177.027 176.094 -0.141 0.000 1.040 5 V CA 0.288 62.485 62.300 -0.171 0.000 1.002 5 V CB 0.243 31.947 31.823 -0.198 0.000 1.000 5 V HN 0.808 nan 8.190 nan 0.000 0.477 6 L N 3.817 124.966 121.223 -0.123 0.000 2.515 6 L HA 0.282 4.622 4.340 -0.000 0.000 0.223 6 L C 0.735 177.598 176.870 -0.012 0.000 1.079 6 L CA 0.563 55.385 54.840 -0.030 0.000 0.857 6 L CB 0.649 42.734 42.059 0.042 0.000 1.050 6 L HN 0.697 nan 8.230 nan 0.000 0.476 7 C N -0.460 118.777 119.300 -0.105 0.000 2.891 7 C HA 0.680 5.140 4.460 -0.000 0.000 0.342 7 C C -1.548 173.401 174.990 -0.069 0.000 1.126 7 C CA -0.509 58.466 59.018 -0.070 0.000 1.322 7 C CB 1.314 29.001 27.740 -0.088 0.000 1.763 7 C HN 0.436 nan 8.230 nan 0.000 0.491 8 D N 1.866 122.279 120.400 0.023 0.000 2.710 8 D HA 0.331 4.970 4.640 -0.000 0.000 0.276 8 D C -0.020 176.352 176.300 0.121 0.000 1.267 8 D CA -0.286 53.778 54.000 0.107 0.000 0.772 8 D CB 1.400 42.281 40.800 0.135 0.000 1.299 8 D HN 0.485 nan 8.370 nan 0.000 0.421 9 D N -0.512 119.989 120.400 0.167 0.000 2.224 9 D HA 0.096 4.736 4.640 -0.000 0.000 0.205 9 D C 0.215 176.590 176.300 0.125 0.000 0.965 9 D CA 1.011 55.112 54.000 0.169 0.000 0.852 9 D CB 0.180 41.105 40.800 0.207 0.000 0.947 9 D HN 0.142 nan 8.370 nan 0.000 0.494 10 S N -0.860 114.912 115.700 0.121 0.000 2.745 10 S HA 0.730 5.200 4.470 -0.000 0.000 0.292 10 S C -0.159 174.534 174.600 0.154 0.000 1.133 10 S CA -0.841 57.430 58.200 0.119 0.000 0.998 10 S CB 1.830 65.100 63.200 0.117 0.000 1.087 10 S HN 0.213 nan 8.310 nan 0.000 0.551 11 S N 0.263 116.050 115.700 0.145 0.000 2.543 11 S HA 0.516 4.986 4.470 -0.000 0.000 0.274 11 S C -1.484 173.168 174.600 0.086 0.000 1.149 11 S CA -0.952 57.360 58.200 0.186 0.000 0.866 11 S CB 1.378 64.692 63.200 0.189 0.000 1.111 11 S HN 0.505 nan 8.310 nan 0.000 0.457 12 Q N 1.055 120.923 119.800 0.113 0.000 2.260 12 Q HA 0.487 4.827 4.340 -0.000 0.000 0.238 12 Q C -0.486 175.617 176.000 0.172 0.000 0.948 12 Q CA -0.310 55.482 55.803 -0.018 0.000 0.895 12 Q CB 0.551 29.249 28.738 -0.068 0.000 1.218 12 Q HN 0.694 nan 8.270 nan 0.000 0.470 13 N N 1.156 119.903 118.700 0.078 0.000 2.301 13 N HA 0.101 4.840 4.740 -0.000 0.000 0.267 13 N C 0.525 176.077 175.510 0.071 0.000 1.304 13 N CA 1.477 54.565 53.050 0.062 0.000 0.851 13 N CB 0.463 38.960 38.487 0.018 0.000 1.070 13 N HN 0.826 nan 8.380 nan 0.000 0.483 14 G N 1.250 110.045 108.800 -0.008 0.000 2.339 14 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.209 14 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.209 14 G C -0.188 174.527 174.900 -0.307 0.000 1.015 14 G CA -0.559 44.425 45.100 -0.194 0.000 0.635 14 G HN 0.427 nan 8.290 nan 0.000 0.499 15 F N 2.419 122.384 119.950 0.025 0.000 2.399 15 F HA 0.636 5.163 4.527 -0.000 0.000 0.334 15 F C 0.825 176.642 175.800 0.028 0.000 1.097 15 F CA -0.695 57.325 58.000 0.033 0.000 1.076 15 F CB 1.177 40.219 39.000 0.070 0.000 1.162 15 F HN 0.040 nan 8.300 nan 0.000 0.495 16 E N 0.674 120.984 120.200 0.183 0.000 2.318 16 E HA 0.510 4.860 4.350 -0.000 0.000 0.265 16 E C -0.751 175.923 176.600 0.124 0.000 1.069 16 E CA -0.575 55.890 56.400 0.109 0.000 0.893 16 E CB 1.527 31.258 29.700 0.052 0.000 1.076 16 E HN 0.587 nan 8.360 nan 0.000 0.414 17 S N 0.705 116.462 115.700 0.095 0.000 2.549 17 S HA 0.527 4.997 4.470 -0.000 0.000 0.280 17 S C -0.847 173.804 174.600 0.085 0.000 1.109 17 S CA -0.980 57.277 58.200 0.095 0.000 0.905 17 S CB 2.014 65.277 63.200 0.105 0.000 1.081 17 S HN 0.607 nan 8.310 nan 0.000 0.477 18 E N 0.697 120.949 120.200 0.087 0.000 2.458 18 E HA 0.344 4.694 4.350 -0.000 0.000 0.278 18 E C -1.408 175.286 176.600 0.158 0.000 1.004 18 E CA -1.018 55.448 56.400 0.111 0.000 0.823 18 E CB 0.571 30.322 29.700 0.085 0.000 1.396 18 E HN 0.727 nan 8.360 nan 0.000 0.463 19 H N -0.208 118.919 119.070 0.096 0.000 3.232 19 H HA 0.497 5.053 4.556 -0.000 0.000 0.254 19 H C -0.398 174.979 175.328 0.081 0.000 1.213 19 H CA 1.506 57.638 56.048 0.140 0.000 1.503 19 H CB -0.113 29.745 29.762 0.160 0.000 1.563 19 H HN 0.758 nan 8.280 nan 0.000 0.490 20 G N 3.082 111.751 108.800 -0.218 0.000 2.328 20 G HA2 0.292 4.251 3.960 -0.000 0.000 0.295 20 G HA3 0.292 4.251 3.960 -0.000 0.000 0.295 20 G C -2.239 172.251 174.900 -0.682 0.000 1.413 20 G CA -0.915 43.827 45.100 -0.597 0.000 0.817 20 G HN 0.362 nan 8.290 nan 0.000 0.546 21 F N 0.810 120.110 119.950 -1.084 0.000 2.540 21 F HA 0.853 5.380 4.527 -0.000 0.000 0.317 21 F C -0.157 175.405 175.800 -0.397 0.000 1.104 21 F CA -0.834 56.746 58.000 -0.699 0.000 0.913 21 F CB 2.515 41.085 39.000 -0.717 0.000 1.170 21 F HN 0.785 nan 8.300 nan 0.000 0.450 22 S N 5.127 120.274 115.700 -0.921 0.000 2.562 22 S HA 0.692 5.162 4.470 -0.000 0.000 0.274 22 S C -2.357 171.823 174.600 -0.700 0.000 1.160 22 S CA -0.549 57.234 58.200 -0.696 0.000 0.933 22 S CB 1.230 64.184 63.200 -0.409 0.000 1.100 22 S HN 1.060 nan 8.310 nan 0.000 0.468 23 V N 5.833 125.441 119.914 -0.510 0.000 2.623 23 V HA 0.711 4.831 4.120 -0.000 0.000 0.304 23 V C -1.324 174.725 176.094 -0.074 0.000 1.054 23 V CA -0.817 61.304 62.300 -0.298 0.000 0.882 23 V CB 1.693 33.327 31.823 -0.314 0.000 1.002 23 V HN 0.959 nan 8.190 nan 0.000 0.424 24 L N 7.764 128.979 121.223 -0.015 0.000 2.281 24 L HA 0.626 4.966 4.340 -0.000 0.000 0.285 24 L C -0.531 176.367 176.870 0.047 0.000 1.074 24 L CA 0.451 55.315 54.840 0.039 0.000 0.817 24 L CB 1.387 43.479 42.059 0.055 0.000 1.168 24 L HN 0.526 nan 8.230 nan 0.000 0.434 25 V N 6.227 126.161 119.914 0.033 0.000 2.305 25 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 25 V C 0.383 176.481 176.094 0.008 0.000 1.020 25 V CA -0.401 61.904 62.300 0.008 0.000 0.811 25 V CB 0.229 32.040 31.823 -0.020 0.000 1.031 25 V HN 0.972 nan 8.190 nan 0.000 0.439 26 D N 3.676 124.091 120.400 0.025 0.000 4.134 26 D HA -0.282 4.358 4.640 -0.000 0.000 0.141 26 D C 1.599 177.909 176.300 0.017 0.000 0.779 26 D CA 2.409 56.422 54.000 0.020 0.000 1.126 26 D CB -0.766 40.031 40.800 -0.006 0.000 0.523 26 D HN 0.750 nan 8.370 nan 0.000 0.513 27 S N -0.485 115.213 115.700 -0.003 0.000 2.582 27 S HA 0.513 4.983 4.470 -0.000 0.000 0.234 27 S C 0.181 174.776 174.600 -0.008 0.000 0.961 27 S CA -0.111 58.087 58.200 -0.003 0.000 0.953 27 S CB 0.946 64.139 63.200 -0.011 0.000 0.800 27 S HN 0.378 nan 8.310 nan 0.000 0.471 28 V N 1.503 121.412 119.914 -0.008 0.000 2.888 28 V HA 0.579 4.699 4.120 -0.000 0.000 0.309 28 V C -1.513 174.597 176.094 0.026 0.000 1.114 28 V CA -1.035 61.257 62.300 -0.012 0.000 0.940 28 V CB 2.260 34.041 31.823 -0.071 0.000 1.021 28 V HN 0.472 nan 8.190 nan 0.000 0.426 29 L N 5.563 126.809 121.223 0.039 0.000 2.272 29 L HA 0.594 4.934 4.340 -0.000 0.000 0.289 29 L C -1.021 175.886 176.870 0.061 0.000 1.032 29 L CA 0.122 54.994 54.840 0.053 0.000 0.810 29 L CB 1.072 43.166 42.059 0.058 0.000 1.205 29 L HN 0.591 nan 8.230 nan 0.000 0.422 30 F N 5.596 125.499 119.950 -0.078 0.000 2.334 30 F HA 0.472 4.999 4.527 -0.000 0.000 0.367 30 F C -0.094 175.634 175.800 -0.119 0.000 1.115 30 F CA 0.001 57.965 58.000 -0.061 0.000 1.116 30 F CB -0.126 38.858 39.000 -0.027 0.000 1.230 30 F HN 0.738 nan 8.300 nan 0.000 0.484 31 D N 1.714 121.879 120.400 -0.393 0.000 10.852 31 D HA -0.195 4.445 4.640 -0.000 0.000 0.361 31 D C 0.345 176.410 176.300 -0.392 0.000 3.101 31 D CA 1.420 55.225 54.000 -0.325 0.000 2.575 31 D CB -0.263 40.431 40.800 -0.177 0.000 1.168 31 D HN 0.674 nan 8.370 nan 0.000 0.953 32 T N -1.768 112.481 114.554 -0.507 0.000 3.475 32 T HA 0.555 4.904 4.350 -0.000 0.000 0.310 32 T C 0.882 175.066 174.700 -0.861 0.000 0.963 32 T CA 0.880 62.412 62.100 -0.947 0.000 0.985 32 T CB 0.141 68.428 68.868 -0.968 0.000 1.198 32 T HN 1.637 nan 8.240 nan 0.000 0.508 33 G N 2.475 110.949 108.800 -0.545 0.000 2.645 33 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.246 33 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.246 33 G C 0.442 175.165 174.900 -0.294 0.000 1.322 33 G CA 0.346 45.206 45.100 -0.401 0.000 0.898 33 G HN 0.585 nan 8.290 nan 0.000 0.573 34 K N -0.265 120.036 120.400 -0.165 0.000 2.168 34 K HA 0.271 4.590 4.320 -0.000 0.000 0.201 34 K C 2.002 178.645 176.600 0.071 0.000 1.049 34 K CA 1.769 58.040 56.287 -0.026 0.000 0.974 34 K CB -0.106 32.433 32.500 0.066 0.000 0.792 34 K HN 0.924 nan 8.250 nan 0.000 0.463 35 S N 0.039 115.759 115.700 0.033 0.000 3.848 35 S HA 0.097 4.567 4.470 -0.000 0.000 0.266 35 S C 0.120 174.550 174.600 -0.282 0.000 1.050 35 S CA -0.150 58.036 58.200 -0.023 0.000 1.322 35 S CB 0.275 63.461 63.200 -0.025 0.000 1.264 35 S HN 0.273 nan 8.310 nan 0.000 0.751 36 D N 0.556 120.542 120.400 -0.691 0.000 2.342 36 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 36 D C 1.526 177.656 176.300 -0.283 0.000 1.101 36 D CA -0.145 53.451 54.000 -0.674 0.000 0.837 36 D CB -0.455 39.742 40.800 -1.006 0.000 0.938 36 D HN 0.205 nan 8.370 nan 0.000 0.508 37 V N 0.953 120.814 119.914 -0.089 0.000 2.324 37 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 37 V C 2.295 178.401 176.094 0.021 0.000 1.060 37 V CA 2.146 64.434 62.300 -0.019 0.000 1.042 37 V CB -0.980 30.858 31.823 0.026 0.000 0.650 37 V HN 0.367 nan 8.190 nan 0.000 0.450 38 F N 0.040 119.911 119.950 -0.132 0.000 2.161 38 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 38 F C 1.985 177.735 175.800 -0.082 0.000 1.089 38 F CA 1.492 59.428 58.000 -0.108 0.000 1.282 38 F CB -1.325 37.595 39.000 -0.133 0.000 1.010 38 F HN 0.095 nan 8.300 nan 0.000 0.485 39 L N 0.207 120.821 121.223 -1.015 0.000 2.093 39 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 39 L C 2.651 179.310 176.870 -0.352 0.000 1.085 39 L CA 1.376 55.748 54.840 -0.781 0.000 0.755 39 L CB -0.578 41.007 42.059 -0.791 0.000 0.904 39 L HN 0.139 nan 8.230 nan 0.000 0.435 40 K N -0.301 119.941 120.400 -0.263 0.000 2.057 40 K HA -0.105 4.214 4.320 -0.000 0.000 0.206 40 K C 1.840 178.391 176.600 -0.082 0.000 1.050 40 K CA 1.059 57.256 56.287 -0.150 0.000 0.935 40 K CB -0.196 32.232 32.500 -0.120 0.000 0.715 40 K HN 0.291 nan 8.250 nan 0.000 0.439 41 N N 1.298 119.989 118.700 -0.014 0.000 2.120 41 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 41 N C 1.778 177.351 175.510 0.106 0.000 1.024 41 N CA 1.340 54.478 53.050 0.147 0.000 0.852 41 N CB -0.359 38.283 38.487 0.259 0.000 1.003 41 N HN 0.171 nan 8.380 nan 0.000 0.424 42 A N 1.639 124.448 122.820 -0.018 0.000 1.877 42 A HA -0.120 4.199 4.320 -0.000 0.000 0.216 42 A C 2.260 179.805 177.584 -0.065 0.000 1.186 42 A CA 1.196 53.197 52.037 -0.059 0.000 0.620 42 A CB -0.442 18.485 19.000 -0.121 0.000 0.822 42 A HN 0.218 nan 8.150 nan 0.000 0.443 43 R N -0.706 119.740 120.500 -0.090 0.000 2.096 43 R HA -0.158 4.181 4.340 -0.000 0.000 0.235 43 R C 2.276 178.535 176.300 -0.067 0.000 1.127 43 R CA 1.624 57.675 56.100 -0.082 0.000 0.968 43 R CB -0.244 29.998 30.300 -0.097 0.000 0.861 43 R HN 0.502 nan 8.270 nan 0.000 0.440 44 K N 1.291 121.649 120.400 -0.070 0.000 2.152 44 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 44 K C 1.497 178.075 176.600 -0.036 0.000 1.048 44 K CA 1.399 57.621 56.287 -0.108 0.000 0.933 44 K CB -0.096 32.253 32.500 -0.251 0.000 0.721 44 K HN 0.154 nan 8.250 nan 0.000 0.447 45 L N -0.709 120.535 121.223 0.035 0.000 2.592 45 L HA 0.297 4.637 4.340 -0.000 0.000 0.227 45 L C 0.974 177.832 176.870 -0.020 0.000 1.127 45 L CA 0.174 55.042 54.840 0.046 0.000 0.884 45 L CB 0.007 42.092 42.059 0.043 0.000 1.065 45 L HN 0.418 nan 8.230 nan 0.000 0.457 46 G N 1.459 110.237 108.800 -0.036 0.000 2.249 46 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 46 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 46 G C 0.081 174.947 174.900 -0.056 0.000 1.036 46 G CA 0.112 45.186 45.100 -0.043 0.000 0.824 46 G HN 0.340 nan 8.290 nan 0.000 0.504 47 I N 0.529 121.052 120.570 -0.078 0.000 2.385 47 I HA 0.286 4.456 4.170 -0.000 0.000 0.294 47 I C -0.216 175.857 176.117 -0.073 0.000 0.988 47 I CA -0.834 60.410 61.300 -0.093 0.000 1.265 47 I CB 1.145 39.052 38.000 -0.155 0.000 1.388 47 I HN -0.037 nan 8.210 nan 0.000 0.480 48 D N 7.298 127.666 120.400 -0.053 0.000 2.277 48 D HA 0.348 4.988 4.640 -0.000 0.000 0.249 48 D C -0.095 176.189 176.300 -0.027 0.000 1.134 48 D CA -0.204 53.774 54.000 -0.037 0.000 0.863 48 D CB 1.605 42.391 40.800 -0.023 0.000 1.143 48 D HN 0.259 nan 8.370 nan 0.000 0.458 49 L N 3.427 124.641 121.223 -0.016 0.000 2.436 49 L HA 0.294 4.633 4.340 -0.000 0.000 0.265 49 L C -1.798 175.089 176.870 0.029 0.000 1.168 49 L CA -1.511 53.337 54.840 0.014 0.000 0.815 49 L CB 0.098 42.185 42.059 0.046 0.000 1.109 49 L HN 0.150 nan 8.230 nan 0.000 0.462 50 P HA 0.157 nan 4.420 nan 0.000 0.279 50 P C 0.080 177.417 177.300 0.061 0.000 1.276 50 P CA -0.795 62.330 63.100 0.041 0.000 0.801 50 P CB 0.839 32.560 31.700 0.035 0.000 1.127 51 K N -0.266 120.173 120.400 0.065 0.000 2.097 51 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 51 K C -0.200 176.473 176.600 0.121 0.000 1.049 51 K CA 1.255 57.593 56.287 0.084 0.000 0.933 51 K CB -0.128 32.421 32.500 0.081 0.000 0.717 51 K HN 0.415 nan 8.250 nan 0.000 0.442 52 D N 1.359 121.836 120.400 0.129 0.000 2.274 52 D HA 0.152 4.792 4.640 -0.000 0.000 0.239 52 D C -1.047 175.331 176.300 0.131 0.000 1.104 52 D CA -0.187 53.929 54.000 0.193 0.000 0.840 52 D CB 1.994 42.885 40.800 0.152 0.000 1.100 52 D HN -0.139 nan 8.370 nan 0.000 0.477 53 V N 3.893 123.920 119.914 0.189 0.000 2.448 53 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 53 V C 0.229 176.403 176.094 0.135 0.000 1.025 53 V CA -0.806 61.561 62.300 0.111 0.000 0.859 53 V CB 1.648 33.525 31.823 0.090 0.000 0.988 53 V HN 0.304 nan 8.190 nan 0.000 0.431 54 L N 5.311 126.539 121.223 0.008 0.000 2.309 54 L HA 0.626 4.966 4.340 -0.000 0.000 0.282 54 L C -0.741 176.013 176.870 -0.193 0.000 1.036 54 L CA -0.663 54.160 54.840 -0.027 0.000 0.806 54 L CB 1.632 43.657 42.059 -0.056 0.000 1.220 54 L HN 0.360 nan 8.230 nan 0.000 0.429 55 I N 1.829 122.340 120.570 -0.099 0.000 2.355 55 I HA 0.123 4.293 4.170 -0.000 0.000 0.288 55 I C 1.239 177.285 176.117 -0.119 0.000 0.999 55 I CA -0.086 61.143 61.300 -0.118 0.000 1.163 55 I CB 1.729 39.784 38.000 0.091 0.000 1.316 55 I HN 0.782 nan 8.210 nan 0.000 0.454 56 S N 5.518 121.081 115.700 -0.228 0.000 2.383 56 S HA -0.039 4.431 4.470 -0.000 0.000 0.227 56 S C 0.566 175.314 174.600 0.245 0.000 1.026 56 S CA 0.871 59.086 58.200 0.025 0.000 0.981 56 S CB -0.179 63.118 63.200 0.161 0.000 0.818 56 S HN 0.791 nan 8.310 nan 0.000 0.472 57 H N -2.533 116.525 119.070 -0.020 0.000 2.987 57 H HA 0.434 4.990 4.556 -0.000 0.000 0.316 57 H C -0.034 175.353 175.328 0.098 0.000 1.380 57 H CA -0.535 55.530 56.048 0.028 0.000 1.160 57 H CB 0.732 30.509 29.762 0.025 0.000 1.865 57 H HN 0.088 nan 8.280 nan 0.000 0.521 58 G N 0.765 109.611 108.800 0.077 0.000 3.452 58 G HA2 0.103 4.063 3.960 -0.000 0.000 0.258 58 G HA3 0.103 4.063 3.960 -0.000 0.000 0.258 58 G C -0.212 174.714 174.900 0.042 0.000 1.305 58 G CA -0.194 45.047 45.100 0.235 0.000 1.514 58 G HN 0.634 nan 8.290 nan 0.000 0.593 59 H N -1.009 117.947 119.070 -0.189 0.000 2.551 59 H HA 0.174 4.730 4.556 -0.000 0.000 0.358 59 H C 1.437 176.718 175.328 -0.078 0.000 1.151 59 H CA -0.720 55.276 56.048 -0.087 0.000 1.374 59 H CB 1.062 30.767 29.762 -0.096 0.000 1.473 59 H HN 0.402 nan 8.280 nan 0.000 0.574 60 Y N 0.982 121.335 120.300 0.088 0.000 2.193 60 Y HA -0.261 4.289 4.550 -0.000 0.000 0.285 60 Y C 1.663 177.567 175.900 0.006 0.000 1.166 60 Y CA 1.270 59.368 58.100 -0.003 0.000 1.181 60 Y CB -0.216 38.239 38.460 -0.009 0.000 0.976 60 Y HN 0.615 nan 8.280 nan 0.000 0.520 61 D N -1.192 118.614 120.400 -0.989 0.000 2.363 61 D HA -0.141 4.499 4.640 -0.000 0.000 0.226 61 D C 1.013 176.951 176.300 -0.605 0.000 1.020 61 D CA 0.938 54.468 54.000 -0.783 0.000 0.892 61 D CB -0.663 39.575 40.800 -0.936 0.000 0.900 61 D HN 0.675 nan 8.370 nan 0.000 0.531 62 H N -0.509 118.358 119.070 -0.337 0.000 2.926 62 H HA 0.378 4.933 4.556 -0.000 0.000 0.249 62 H C 1.239 176.410 175.328 -0.262 0.000 0.963 62 H CA 0.567 56.450 56.048 -0.275 0.000 1.158 62 H CB 0.873 30.480 29.762 -0.259 0.000 1.445 62 H HN 0.231 nan 8.280 nan 0.000 0.452 63 A N 0.852 123.600 122.820 -0.119 0.000 2.390 63 A HA 0.274 4.593 4.320 -0.000 0.000 0.232 63 A C 2.235 179.692 177.584 -0.213 0.000 1.233 63 A CA 0.661 52.592 52.037 -0.176 0.000 0.907 63 A CB -0.216 18.642 19.000 -0.238 0.000 0.967 63 A HN 0.336 nan 8.150 nan 0.000 0.512 64 G N 0.147 108.855 108.800 -0.153 0.000 2.403 64 G HA2 0.085 4.045 3.960 -0.000 0.000 0.216 64 G HA3 0.085 4.045 3.960 -0.000 0.000 0.216 64 G C 1.370 176.297 174.900 0.044 0.000 1.154 64 G CA 1.014 46.086 45.100 -0.047 0.000 0.784 64 G HN 0.610 nan 8.290 nan 0.000 0.538 65 G N 0.513 109.281 108.800 -0.054 0.000 2.625 65 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.214 65 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.214 65 G C 1.585 176.613 174.900 0.213 0.000 1.132 65 G CA 0.028 45.196 45.100 0.113 0.000 0.782 65 G HN 0.421 nan 8.290 nan 0.000 0.538 66 L N -0.038 121.199 121.223 0.022 0.000 2.275 66 L HA 0.057 4.396 4.340 -0.000 0.000 0.215 66 L C 2.474 179.399 176.870 0.092 0.000 1.119 66 L CA 0.302 55.179 54.840 0.061 0.000 0.790 66 L CB -0.140 41.909 42.059 -0.017 0.000 0.919 66 L HN 0.234 nan 8.230 nan 0.000 0.443 67 L N -1.534 119.725 121.223 0.059 0.000 2.549 67 L HA -0.194 4.146 4.340 -0.000 0.000 0.229 67 L C 1.246 177.941 176.870 -0.292 0.000 1.158 67 L CA 1.011 55.779 54.840 -0.120 0.000 0.842 67 L CB -0.366 41.563 42.059 -0.216 0.000 0.952 67 L HN 0.313 nan 8.230 nan 0.000 0.452 68 Y N -0.992 119.339 120.300 0.051 0.000 2.481 68 Y HA 0.345 4.895 4.550 -0.000 0.000 0.247 68 Y C 0.497 176.419 175.900 0.037 0.000 1.151 68 Y CA -0.364 57.759 58.100 0.038 0.000 1.238 68 Y CB 0.489 39.009 38.460 0.099 0.000 1.179 68 Y HN -0.032 nan 8.280 nan 0.000 0.524 69 L N -0.400 120.926 121.223 0.171 0.000 2.333 69 L HA 0.655 4.995 4.340 -0.000 0.000 0.269 69 L C -0.302 176.612 176.870 0.074 0.000 1.010 69 L CA -0.730 54.191 54.840 0.134 0.000 0.818 69 L CB 2.127 44.305 42.059 0.197 0.000 1.306 69 L HN -0.198 nan 8.230 nan 0.000 0.430 70 S N -0.435 115.308 115.700 0.072 0.000 2.548 70 S HA 0.658 5.127 4.470 -0.000 0.000 0.286 70 S C 0.522 175.175 174.600 0.089 0.000 1.098 70 S CA 0.018 58.279 58.200 0.101 0.000 0.930 70 S CB 1.814 65.063 63.200 0.081 0.000 1.070 70 S HN 1.051 nan 8.310 nan 0.000 0.480 71 G N 1.303 110.157 108.800 0.090 0.000 2.168 71 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.263 71 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.263 71 G C -0.053 174.882 174.900 0.058 0.000 0.977 71 G CA 0.166 45.301 45.100 0.058 0.000 0.659 71 G HN 0.468 nan 8.290 nan 0.000 0.533 72 K N -0.024 120.421 120.400 0.076 0.000 2.168 72 K HA 0.361 4.681 4.320 -0.000 0.000 0.258 72 K C 0.590 177.228 176.600 0.064 0.000 1.010 72 K CA -0.658 55.679 56.287 0.083 0.000 0.929 72 K CB 0.791 33.355 32.500 0.107 0.000 0.998 72 K HN 0.338 nan 8.250 nan 0.000 0.479 73 R N 1.505 122.053 120.500 0.080 0.000 2.215 73 R HA 0.224 4.564 4.340 -0.000 0.000 0.337 73 R C -1.035 175.313 176.300 0.081 0.000 1.010 73 R CA -0.379 55.737 56.100 0.026 0.000 0.871 73 R CB 0.492 30.825 30.300 0.056 0.000 1.134 73 R HN 0.222 nan 8.270 nan 0.000 0.477 74 V N 5.800 125.699 119.914 -0.025 0.000 2.364 74 V HA 0.213 4.333 4.120 -0.000 0.000 0.272 74 V C -0.665 175.382 176.094 -0.077 0.000 1.036 74 V CA -0.651 61.677 62.300 0.047 0.000 0.880 74 V CB 0.781 32.636 31.823 0.054 0.000 0.991 74 V HN 0.701 nan 8.190 nan 0.000 0.460 75 W N 7.294 128.535 121.300 -0.098 0.000 2.357 75 W HA 0.675 5.335 4.660 -0.000 0.000 0.317 75 W C -0.064 176.382 176.519 -0.122 0.000 1.101 75 W CA -0.431 56.846 57.345 -0.114 0.000 1.380 75 W CB 0.665 30.097 29.460 -0.046 0.000 1.266 75 W HN 0.518 nan 8.180 nan 0.000 0.419 76 L N 0.560 121.745 121.223 -0.064 0.000 2.376 76 L HA 0.743 5.082 4.340 -0.000 0.000 0.258 76 L C -0.015 176.848 176.870 -0.012 0.000 1.013 76 L CA -1.610 53.185 54.840 -0.074 0.000 0.822 76 L CB 1.634 43.542 42.059 -0.252 0.000 1.388 76 L HN 0.095 nan 8.230 nan 0.000 0.413 77 R N 1.158 121.683 120.500 0.041 0.000 2.490 77 R HA 0.213 4.553 4.340 -0.000 0.000 0.280 77 R C 0.526 176.890 176.300 0.107 0.000 1.077 77 R CA -0.469 55.686 56.100 0.092 0.000 1.065 77 R CB 1.199 31.540 30.300 0.068 0.000 1.003 77 R HN 0.711 nan 8.270 nan 0.000 0.470 78 K N 1.873 122.357 120.400 0.142 0.000 2.144 78 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 78 K C 1.448 177.998 176.600 -0.085 0.000 1.047 78 K CA 1.872 58.146 56.287 -0.022 0.000 0.927 78 K CB 0.134 32.535 32.500 -0.165 0.000 0.716 78 K HN 0.613 nan 8.250 nan 0.000 0.454 79 E N 0.191 120.359 120.200 -0.054 0.000 2.481 79 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 79 E C 1.551 178.106 176.600 -0.076 0.000 1.047 79 E CA 0.658 57.019 56.400 -0.064 0.000 0.867 79 E CB 0.004 29.679 29.700 -0.041 0.000 0.858 79 E HN 0.242 nan 8.360 nan 0.000 0.513 80 A N 1.620 124.375 122.820 -0.108 0.000 2.125 80 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 80 A C 2.246 179.685 177.584 -0.241 0.000 1.156 80 A CA 0.633 52.589 52.037 -0.135 0.000 0.671 80 A CB -0.616 18.254 19.000 -0.216 0.000 0.794 80 A HN 0.244 nan 8.150 nan 0.000 0.459 81 L N -0.423 120.595 121.223 -0.341 0.000 2.240 81 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 81 L C 0.067 176.968 176.870 0.051 0.000 1.106 81 L CA -0.032 54.619 54.840 -0.315 0.000 0.793 81 L CB -0.590 41.329 42.059 -0.234 0.000 0.927 81 L HN 0.212 nan 8.230 nan 0.000 0.446 82 D N 1.051 121.471 120.400 0.033 0.000 2.449 82 D HA 0.018 4.658 4.640 -0.000 0.000 0.236 82 D C 0.317 176.719 176.300 0.170 0.000 1.149 82 D CA 0.326 54.379 54.000 0.089 0.000 0.878 82 D CB 0.509 41.330 40.800 0.034 0.000 1.198 82 D HN -0.049 nan 8.370 nan 0.000 0.446 83 Q N 1.651 121.587 119.800 0.227 0.000 2.314 83 Q HA 0.179 4.518 4.340 -0.000 0.000 0.257 83 Q C -0.078 176.076 176.000 0.258 0.000 0.975 83 Q CA 0.006 55.992 55.803 0.305 0.000 0.933 83 Q CB 0.916 29.908 28.738 0.423 0.000 1.195 83 Q HN 0.166 nan 8.270 nan 0.000 0.426 84 K N 2.755 123.196 120.400 0.069 0.000 2.172 84 K HA 0.351 4.671 4.320 -0.000 0.000 0.276 84 K C -0.742 175.845 176.600 -0.021 0.000 1.013 84 K CA -0.320 56.002 56.287 0.058 0.000 0.913 84 K CB 0.843 33.329 32.500 -0.022 0.000 1.055 84 K HN 0.396 nan 8.250 nan 0.000 0.461 85 Y N -0.263 120.167 120.300 0.218 0.000 2.509 85 Y HA 0.215 4.764 4.550 -0.000 0.000 0.341 85 Y C 0.266 176.412 175.900 0.410 0.000 1.038 85 Y CA -0.674 57.586 58.100 0.266 0.000 1.089 85 Y CB 2.409 41.012 38.460 0.240 0.000 1.241 85 Y HN 0.424 nan 8.280 nan 0.000 0.468 86 S N 1.969 117.953 115.700 0.474 0.000 2.542 86 S HA 0.580 5.050 4.470 -0.000 0.000 0.245 86 S C 0.243 175.004 174.600 0.269 0.000 1.325 86 S CA 0.259 58.703 58.200 0.407 0.000 1.176 86 S CB -0.554 62.878 63.200 0.388 0.000 1.045 86 S HN 1.265 nan 8.310 nan 0.000 0.481 87 G N 4.428 113.416 108.800 0.313 0.000 2.523 87 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.271 87 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.271 87 G C 0.211 175.197 174.900 0.143 0.000 1.146 87 G CA 0.423 45.646 45.100 0.206 0.000 0.961 87 G HN 0.646 nan 8.290 nan 0.000 0.549 88 E N 0.634 120.898 120.200 0.107 0.000 2.474 88 E HA 0.176 4.526 4.350 -0.000 0.000 0.195 88 E C 1.229 177.986 176.600 0.262 0.000 1.039 88 E CA -0.210 56.257 56.400 0.111 0.000 0.881 88 E CB 0.540 30.261 29.700 0.035 0.000 0.970 88 E HN 0.403 nan 8.360 nan 0.000 0.486 89 R N 1.367 122.019 120.500 0.254 0.000 2.221 89 R HA 0.097 4.437 4.340 -0.000 0.000 0.327 89 R C -0.930 175.462 176.300 0.153 0.000 1.033 89 R CA -0.558 55.658 56.100 0.192 0.000 0.887 89 R CB 0.465 30.823 30.300 0.098 0.000 1.057 89 R HN 0.002 nan 8.270 nan 0.000 0.455 90 Y N 3.483 123.719 120.300 -0.106 0.000 2.632 90 Y HA 0.134 4.684 4.550 -0.000 0.000 0.329 90 Y C -0.118 175.634 175.900 -0.247 0.000 1.174 90 Y CA 0.568 58.382 58.100 -0.478 0.000 1.469 90 Y CB 0.940 39.156 38.460 -0.407 0.000 1.242 90 Y HN 0.713 nan 8.280 nan 0.000 0.540 91 A N 5.196 127.525 122.820 -0.819 0.000 2.610 91 A HA 0.463 4.783 4.320 -0.000 0.000 0.291 91 A C 0.799 178.176 177.584 -0.345 0.000 1.116 91 A CA 0.190 51.999 52.037 -0.380 0.000 0.963 91 A CB -0.626 18.451 19.000 0.129 0.000 1.220 91 A HN 0.930 nan 8.150 nan 0.000 0.530 92 G N -0.557 107.525 108.800 -1.195 0.000 2.525 92 G HA2 0.593 4.553 3.960 -0.000 0.000 0.287 92 G HA3 0.593 4.553 3.960 -0.000 0.000 0.287 92 G C 0.072 174.874 174.900 -0.164 0.000 1.350 92 G CA 0.147 44.963 45.100 -0.473 0.000 1.039 92 G HN 0.930 nan 8.290 nan 0.000 0.513 93 A N -0.995 121.781 122.820 -0.073 0.000 2.356 93 A HA 0.576 4.896 4.320 -0.000 0.000 0.323 93 A C -0.820 176.518 177.584 -0.411 0.000 1.119 93 A CA -0.509 51.312 52.037 -0.359 0.000 0.790 93 A CB 1.721 20.200 19.000 -0.868 0.000 1.273 93 A HN 0.465 nan 8.150 nan 0.000 0.452 94 D N 1.407 121.602 120.400 -0.341 0.000 2.517 94 D HA 0.169 4.809 4.640 -0.000 0.000 0.220 94 D C 0.201 176.393 176.300 -0.181 0.000 1.158 94 D CA -0.225 53.681 54.000 -0.155 0.000 0.992 94 D CB -0.223 40.541 40.800 -0.060 0.000 1.058 94 D HN 0.544 nan 8.370 nan 0.000 0.516 95 W N 1.693 123.061 121.300 0.113 0.000 2.519 95 W HA -0.051 4.608 4.660 -0.001 0.000 0.266 95 W C 1.951 178.532 176.519 0.104 0.000 1.253 95 W CA -0.326 57.084 57.345 0.108 0.000 1.274 95 W CB -0.074 29.457 29.460 0.117 0.000 1.114 95 W HN 0.273 nan 8.180 nan 0.000 0.596 96 N N 0.636 119.490 118.700 0.257 0.000 2.120 96 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 96 N C 1.539 177.133 175.510 0.141 0.000 1.024 96 N CA 1.744 54.897 53.050 0.172 0.000 0.852 96 N CB -0.545 38.000 38.487 0.098 0.000 1.003 96 N HN 0.357 nan 8.380 nan 0.000 0.424 97 E N 0.549 120.819 120.200 0.118 0.000 2.076 97 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 97 E C 1.897 178.658 176.600 0.269 0.000 0.979 97 E CA 0.373 56.860 56.400 0.145 0.000 0.807 97 E CB 0.182 29.956 29.700 0.123 0.000 0.761 97 E HN -0.050 nan 8.360 nan 0.000 0.454 98 V N 1.202 121.242 119.914 0.210 0.000 2.343 98 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 98 V C 2.203 178.456 176.094 0.265 0.000 1.051 98 V CA 1.475 63.911 62.300 0.227 0.000 1.036 98 V CB -0.342 31.564 31.823 0.138 0.000 0.654 98 V HN 0.376 nan 8.190 nan 0.000 0.451 99 L N -1.838 119.546 121.223 0.268 0.000 2.558 99 L HA -0.025 4.315 4.340 -0.000 0.000 0.225 99 L C 2.219 179.168 176.870 0.133 0.000 1.128 99 L CA 0.652 55.613 54.840 0.201 0.000 0.868 99 L CB -0.488 41.708 42.059 0.229 0.000 1.006 99 L HN 0.382 nan 8.230 nan 0.000 0.454 100 Y N 0.171 120.457 120.300 -0.023 0.000 2.153 100 Y HA -0.253 4.297 4.550 -0.000 0.000 0.289 100 Y C 2.155 177.913 175.900 -0.237 0.000 1.127 100 Y CA 1.732 59.710 58.100 -0.203 0.000 1.131 100 Y CB -0.182 38.026 38.460 -0.421 0.000 0.995 100 Y HN 0.032 nan 8.280 nan 0.000 0.505 101 Y N -0.016 120.360 120.300 0.127 0.000 2.490 101 Y HA 0.071 4.621 4.550 -0.000 0.000 0.285 101 Y C 0.764 176.668 175.900 0.007 0.000 1.117 101 Y CA 0.278 58.401 58.100 0.038 0.000 1.262 101 Y CB -0.116 38.414 38.460 0.117 0.000 1.043 101 Y HN 0.063 nan 8.280 nan 0.000 0.553 102 N N -1.090 117.706 118.700 0.160 0.000 2.890 102 N HA 0.387 5.127 4.740 -0.000 0.000 0.317 102 N C -0.925 174.606 175.510 0.035 0.000 1.355 102 N CA -0.351 52.758 53.050 0.098 0.000 0.803 102 N CB 1.602 40.164 38.487 0.125 0.000 1.465 102 N HN -0.283 nan 8.380 nan 0.000 0.591 103 T N -0.098 114.457 114.554 0.002 0.000 2.840 103 T HA 0.481 4.831 4.350 -0.000 0.000 0.287 103 T C 0.127 174.750 174.700 -0.129 0.000 0.991 103 T CA -0.751 61.317 62.100 -0.053 0.000 0.964 103 T CB 1.355 70.186 68.868 -0.062 0.000 0.954 103 T HN 0.546 nan 8.240 nan 0.000 0.438 104 G N 1.878 110.565 108.800 -0.188 0.000 2.370 104 G HA2 0.518 4.478 3.960 -0.000 0.000 0.272 104 G HA3 0.518 4.478 3.960 -0.000 0.000 0.272 104 G C -0.473 174.091 174.900 -0.560 0.000 1.208 104 G CA -0.514 44.309 45.100 -0.461 0.000 0.856 104 G HN 0.538 nan 8.290 nan 0.000 0.500 105 K N 2.470 122.442 120.400 -0.713 0.000 2.449 105 K HA 0.477 4.797 4.320 -0.000 0.000 0.257 105 K C -1.168 175.051 176.600 -0.635 0.000 0.989 105 K CA -0.674 55.190 56.287 -0.705 0.000 0.916 105 K CB 0.291 32.101 32.500 -1.149 0.000 1.136 105 K HN 0.248 nan 8.250 nan 0.000 0.439 106 F N 3.618 123.440 119.950 -0.213 0.000 2.420 106 F HA 0.290 4.816 4.527 -0.000 0.000 0.352 106 F C 0.112 175.871 175.800 -0.068 0.000 1.108 106 F CA -0.684 57.239 58.000 -0.128 0.000 1.162 106 F CB 1.253 40.183 39.000 -0.116 0.000 1.118 106 F HN 0.094 nan 8.300 nan 0.000 0.510 107 V N 6.204 126.214 119.914 0.160 0.000 2.364 107 V HA 0.205 4.325 4.120 -0.000 0.000 0.272 107 V C 0.632 176.808 176.094 0.137 0.000 1.036 107 V CA -0.088 62.310 62.300 0.164 0.000 0.880 107 V CB 0.979 32.929 31.823 0.212 0.000 0.991 107 V HN 0.741 nan 8.190 nan 0.000 0.460 108 I N 1.522 122.159 120.570 0.112 0.000 3.718 108 I HA 0.235 4.405 4.170 -0.000 0.000 0.297 108 I C 0.898 177.058 176.117 0.071 0.000 1.220 108 I CA -0.050 61.295 61.300 0.075 0.000 1.381 108 I CB 0.003 38.034 38.000 0.052 0.000 1.238 108 I HN 0.449 nan 8.210 nan 0.000 0.448 109 E N 2.427 122.678 120.200 0.084 0.000 2.425 109 E HA 0.079 4.429 4.350 -0.000 0.000 0.258 109 E C 0.844 177.492 176.600 0.079 0.000 1.151 109 E CA -0.107 56.339 56.400 0.076 0.000 0.958 109 E CB 0.616 30.369 29.700 0.089 0.000 0.968 109 E HN 0.147 nan 8.360 nan 0.000 0.451 110 R N 0.231 120.767 120.500 0.059 0.000 2.090 110 R HA 0.062 4.402 4.340 -0.000 0.000 0.228 110 R C 0.646 176.992 176.300 0.076 0.000 1.110 110 R CA 0.773 56.906 56.100 0.055 0.000 0.973 110 R CB -0.297 30.019 30.300 0.026 0.000 0.869 110 R HN 0.370 nan 8.270 nan 0.000 0.440 111 I N 0.449 121.066 120.570 0.078 0.000 2.466 111 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 111 I C -0.595 175.627 176.117 0.175 0.000 1.026 111 I CA -0.047 61.324 61.300 0.118 0.000 1.078 111 I CB 2.472 40.487 38.000 0.026 0.000 1.249 111 I HN -0.242 nan 8.210 nan 0.000 0.429 112 T N 4.794 119.495 114.554 0.244 0.000 2.840 112 T HA 0.274 4.624 4.350 -0.000 0.000 0.287 112 T C -0.565 174.293 174.700 0.262 0.000 0.991 112 T CA -0.602 61.646 62.100 0.247 0.000 0.964 112 T CB 1.344 70.366 68.868 0.257 0.000 0.954 112 T HN 0.548 nan 8.240 nan 0.000 0.438 113 E N 3.591 123.919 120.200 0.213 0.000 2.259 113 E HA 0.297 4.647 4.350 -0.000 0.000 0.281 113 E C 0.276 176.823 176.600 -0.088 0.000 1.037 113 E CA -0.235 56.156 56.400 -0.016 0.000 0.854 113 E CB 0.572 30.254 29.700 -0.031 0.000 1.051 113 E HN 0.577 nan 8.360 nan 0.000 0.409 114 I N 2.892 123.289 120.570 -0.288 0.000 2.522 114 I HA 0.214 4.384 4.170 -0.000 0.000 0.240 114 I C 1.239 177.214 176.117 -0.237 0.000 1.078 114 I CA 0.644 61.704 61.300 -0.401 0.000 1.422 114 I CB 0.177 37.826 38.000 -0.586 0.000 1.188 114 I HN 0.590 nan 8.210 nan 0.000 0.442 115 G N 0.249 108.890 108.800 -0.265 0.000 3.058 115 G HA2 0.342 4.302 3.960 -0.000 0.000 0.282 115 G HA3 0.342 4.302 3.960 -0.000 0.000 0.282 115 G C -1.186 173.584 174.900 -0.216 0.000 1.248 115 G CA -0.583 44.413 45.100 -0.173 0.000 0.822 115 G HN 0.170 nan 8.290 nan 0.000 0.579 116 K N 0.962 121.277 120.400 -0.142 0.000 2.412 116 K HA 0.299 4.618 4.320 -0.000 0.000 0.284 116 K C 0.226 176.729 176.600 -0.163 0.000 1.046 116 K CA 0.028 56.239 56.287 -0.128 0.000 0.999 116 K CB -0.053 32.410 32.500 -0.062 0.000 0.941 116 K HN 0.535 nan 8.250 nan 0.000 0.474 120 L N 3.377 124.743 121.223 0.240 0.000 2.295 120 L HA 0.624 4.963 4.340 -0.000 0.000 0.285 120 L C -1.149 175.854 176.870 0.223 0.000 1.035 120 L CA -0.878 54.080 54.840 0.197 0.000 0.806 120 L CB 1.427 43.583 42.059 0.161 0.000 1.214 120 L HN 0.408 nan 8.230 nan 0.000 0.426 121 L N 2.611 123.948 121.223 0.190 0.000 2.307 121 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 121 L C 0.767 177.714 176.870 0.128 0.000 1.023 121 L CA 0.149 55.083 54.840 0.157 0.000 0.810 121 L CB 1.688 43.834 42.059 0.145 0.000 1.231 121 L HN 0.577 nan 8.230 nan 0.000 0.423 122 G N 2.740 111.605 108.800 0.109 0.000 2.553 122 G HA2 0.377 4.336 3.960 -0.000 0.000 0.278 122 G HA3 0.377 4.336 3.960 -0.000 0.000 0.278 122 G C -2.523 172.423 174.900 0.077 0.000 1.349 122 G CA -1.107 44.050 45.100 0.095 0.000 1.037 122 G HN 0.450 nan 8.290 nan 0.000 0.508 123 P HA 0.246 nan 4.420 nan 0.000 0.261 123 P C 0.005 177.331 177.300 0.044 0.000 1.183 123 P CA 0.084 63.220 63.100 0.061 0.000 0.761 123 P CB 0.390 32.127 31.700 0.061 0.000 0.785 124 A N 3.745 126.584 122.820 0.032 0.000 2.445 124 A HA 0.109 4.429 4.320 -0.000 0.000 0.242 124 A C 0.723 178.317 177.584 0.017 0.000 1.075 124 A CA -0.237 51.810 52.037 0.017 0.000 0.777 124 A CB -0.224 18.775 19.000 -0.002 0.000 1.013 124 A HN 0.569 nan 8.150 nan 0.000 0.493 125 N N 1.473 120.179 118.700 0.010 0.000 2.452 125 N HA 0.049 4.789 4.740 -0.000 0.000 0.266 125 N C 0.576 176.091 175.510 0.008 0.000 1.209 125 N CA 0.123 53.178 53.050 0.009 0.000 0.929 125 N CB 0.250 38.738 38.487 0.002 0.000 1.063 125 N HN 0.567 nan 8.380 nan 0.000 0.472 126 L N 3.402 124.635 121.223 0.016 0.000 2.465 126 L HA 0.085 4.425 4.340 -0.000 0.000 0.224 126 L C 0.872 177.750 176.870 0.014 0.000 1.145 126 L CA 0.172 55.023 54.840 0.019 0.000 0.834 126 L CB -0.231 41.847 42.059 0.031 0.000 0.944 126 L HN 0.605 nan 8.230 nan 0.000 0.451 127 R N 0.266 120.771 120.500 0.009 0.000 3.266 127 R HA -0.265 4.074 4.340 -0.000 0.000 0.245 127 R C 1.184 177.490 176.300 0.010 0.000 0.941 127 R CA 0.285 56.388 56.100 0.006 0.000 0.638 127 R CB -2.095 28.205 30.300 0.000 0.000 1.019 127 R HN 0.607 nan 8.270 nan 0.000 0.462 128 G N -1.112 107.696 108.800 0.014 0.000 2.225 128 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.254 128 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.254 128 G C 0.208 175.122 174.900 0.022 0.000 0.988 128 G CA 0.650 45.760 45.100 0.017 0.000 0.625 128 G HN 0.400 nan 8.290 nan 0.000 0.527 129 K N 0.134 120.550 120.400 0.025 0.000 2.098 129 K HA 0.662 4.982 4.320 -0.000 0.000 0.257 129 K C 0.317 176.944 176.600 0.045 0.000 0.999 129 K CA -0.040 56.268 56.287 0.034 0.000 0.924 129 K CB 2.202 34.722 32.500 0.033 0.000 1.028 129 K HN 0.764 nan 8.250 nan 0.000 0.466 130 V N -1.112 118.837 119.914 0.058 0.000 2.925 130 V HA 0.479 4.599 4.120 -0.000 0.000 0.311 130 V C -2.731 173.427 176.094 0.106 0.000 1.104 130 V CA -2.622 59.723 62.300 0.076 0.000 0.954 130 V CB 1.302 33.164 31.823 0.065 0.000 1.022 130 V HN 0.574 nan 8.190 nan 0.000 0.427 131 P HA 0.238 nan 4.420 nan 0.000 0.265 131 P C 0.201 177.646 177.300 0.242 0.000 1.187 131 P CA 0.393 63.611 63.100 0.198 0.000 0.766 131 P CB 0.221 32.092 31.700 0.286 0.000 0.820 132 T N -0.296 114.424 114.554 0.276 0.000 2.882 132 T HA 0.607 4.957 4.350 -0.000 0.000 0.287 132 T C 0.531 175.451 174.700 0.367 0.000 1.014 132 T CA 0.151 62.410 62.100 0.265 0.000 1.049 132 T CB 0.954 69.959 68.868 0.228 0.000 1.001 132 T HN 0.831 nan 8.240 nan 0.000 0.525 133 G N 0.928 109.833 108.800 0.176 0.000 2.483 133 G HA2 0.020 3.979 3.960 -0.000 0.000 0.521 133 G HA3 0.020 3.979 3.960 -0.000 0.000 0.521 133 G C -0.825 173.962 174.900 -0.188 0.000 1.278 133 G CA -0.190 44.884 45.100 -0.043 0.000 0.965 133 G HN 0.901 nan 8.290 nan 0.000 0.504 134 D N -0.146 119.974 120.400 -0.467 0.000 3.008 134 D HA 0.528 5.168 4.640 -0.000 0.000 0.312 134 D C -0.196 175.986 176.300 -0.196 0.000 1.361 134 D CA -0.315 53.560 54.000 -0.209 0.000 0.858 134 D CB -0.358 40.427 40.800 -0.024 0.000 1.098 134 D HN 0.279 nan 8.370 nan 0.000 0.482 135 F N 0.634 120.600 119.950 0.026 0.000 2.396 135 F HA 0.461 4.988 4.527 -0.001 0.000 0.343 135 F C 0.387 176.009 175.800 -0.296 0.000 1.104 135 F CA -0.332 57.703 58.000 0.059 0.000 1.161 135 F CB 0.553 39.660 39.000 0.178 0.000 1.146 135 F HN -0.110 nan 8.300 nan 0.000 0.522 136 F N 1.266 121.383 119.950 0.278 0.000 2.631 136 F HA 0.771 5.298 4.527 -0.000 0.000 0.328 136 F C -0.451 175.428 175.800 0.132 0.000 1.067 136 F CA -1.219 56.873 58.000 0.154 0.000 0.969 136 F CB 1.949 41.023 39.000 0.124 0.000 1.332 136 F HN 0.198 nan 8.300 nan 0.000 0.490 137 V N 0.678 120.753 119.914 0.270 0.000 3.049 137 V HA 0.495 4.615 4.120 -0.000 0.000 0.309 137 V C -1.597 174.609 176.094 0.187 0.000 1.148 137 V CA -0.391 62.019 62.300 0.183 0.000 0.990 137 V CB 2.410 34.229 31.823 -0.007 0.000 1.039 137 V HN 0.803 nan 8.190 nan 0.000 0.430 138 E N 4.107 124.431 120.200 0.206 0.000 2.216 138 E HA 0.442 4.792 4.350 -0.000 0.000 0.260 138 E C -1.076 175.597 176.600 0.122 0.000 0.880 138 E CA -0.618 55.876 56.400 0.156 0.000 0.765 138 E CB 2.222 32.041 29.700 0.198 0.000 1.174 138 E HN 0.493 nan 8.360 nan 0.000 0.417 139 R N 3.432 123.977 120.500 0.074 0.000 2.320 139 R HA 0.199 4.539 4.340 -0.000 0.000 0.319 139 R C -0.377 175.947 176.300 0.039 0.000 0.969 139 R CA -0.073 56.057 56.100 0.051 0.000 0.857 139 R CB 0.098 30.413 30.300 0.026 0.000 1.160 139 R HN 0.544 nan 8.270 nan 0.000 0.491 140 N N 2.842 121.568 118.700 0.043 0.000 2.967 140 N HA -0.153 4.587 4.740 -0.000 0.000 0.241 140 N C 0.394 175.922 175.510 0.030 0.000 0.983 140 N CA 1.378 54.446 53.050 0.031 0.000 0.918 140 N CB -1.122 37.375 38.487 0.017 0.000 1.109 140 N HN 0.984 nan 8.380 nan 0.000 0.567 141 G N -0.662 108.163 108.800 0.041 0.000 2.141 141 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.231 141 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.231 141 G C -0.487 174.419 174.900 0.011 0.000 0.984 141 G CA 0.326 45.441 45.100 0.026 0.000 0.660 141 G HN 0.315 nan 8.290 nan 0.000 0.525 142 E N 0.401 120.613 120.200 0.021 0.000 2.081 142 E HA 0.319 4.668 4.350 -0.000 0.000 0.276 142 E C 0.254 176.871 176.600 0.027 0.000 0.950 142 E CA -0.656 55.753 56.400 0.016 0.000 0.776 142 E CB 1.074 30.785 29.700 0.019 0.000 1.094 142 E HN 0.411 nan 8.360 nan 0.000 0.402 143 R N 4.489 124.997 120.500 0.013 0.000 2.205 143 R HA 0.177 4.517 4.340 -0.000 0.000 0.342 143 R C -0.324 176.041 176.300 0.109 0.000 1.058 143 R CA -0.356 55.763 56.100 0.031 0.000 0.904 143 R CB 0.217 30.474 30.300 -0.071 0.000 1.089 143 R HN 0.283 nan 8.270 nan 0.000 0.471 144 R N 2.446 123.032 120.500 0.143 0.000 2.875 144 R HA 0.300 4.640 4.340 -0.000 0.000 0.251 144 R C -0.423 175.989 176.300 0.186 0.000 1.123 144 R CA -1.123 55.062 56.100 0.142 0.000 1.064 144 R CB 0.677 31.015 30.300 0.063 0.000 1.205 144 R HN 0.359 nan 8.270 nan 0.000 0.503 145 K N 0.877 121.306 120.400 0.049 0.000 2.258 145 K HA 0.001 4.320 4.320 -0.000 0.000 0.264 145 K C -0.565 175.958 176.600 -0.127 0.000 1.007 145 K CA 0.141 56.323 56.287 -0.176 0.000 0.941 145 K CB 0.381 32.772 32.500 -0.181 0.000 0.966 145 K HN 0.310 nan 8.250 nan 0.000 0.480 146 D N 3.471 123.756 120.400 -0.192 0.000 2.329 146 D HA 0.154 4.794 4.640 -0.000 0.000 0.232 146 D C 0.133 176.290 176.300 -0.238 0.000 1.088 146 D CA -0.131 53.690 54.000 -0.298 0.000 0.835 146 D CB 0.680 41.160 40.800 -0.532 0.000 1.078 146 D HN 0.469 nan 8.370 nan 0.000 0.495 147 L N 3.496 124.626 121.223 -0.155 0.000 2.640 147 L HA 0.214 4.554 4.340 -0.000 0.000 0.230 147 L C 0.169 177.145 176.870 0.176 0.000 1.123 147 L CA -0.252 54.622 54.840 0.057 0.000 0.900 147 L CB -0.244 41.837 42.059 0.038 0.000 1.146 147 L HN 0.447 nan 8.230 nan 0.000 0.484 148 F N 0.441 120.332 119.950 -0.097 0.000 3.030 148 F HA -0.203 4.324 4.527 -0.000 0.000 0.309 148 F C 1.353 177.119 175.800 -0.055 0.000 0.941 148 F CA 0.175 58.105 58.000 -0.117 0.000 1.082 148 F CB -1.733 37.163 39.000 -0.173 0.000 1.113 148 F HN 0.202 nan 8.300 nan 0.000 0.716 149 E N 0.690 120.908 120.200 0.031 0.000 2.463 149 E HA -0.173 4.177 4.350 -0.000 0.000 0.201 149 E C 1.733 178.360 176.600 0.045 0.000 1.045 149 E CA 1.294 57.714 56.400 0.034 0.000 0.872 149 E CB -0.131 29.569 29.700 -0.000 0.000 0.797 149 E HN 0.755 nan 8.360 nan 0.000 0.538 150 D N 0.232 120.665 120.400 0.055 0.000 2.354 150 D HA -0.077 4.563 4.640 -0.000 0.000 0.209 150 D C 0.617 176.991 176.300 0.123 0.000 1.015 150 D CA -0.062 53.980 54.000 0.070 0.000 0.867 150 D CB -0.149 40.679 40.800 0.046 0.000 0.933 150 D HN 0.114 nan 8.370 nan 0.000 0.520 151 E N 1.071 121.359 120.200 0.147 0.000 2.344 151 E HA 0.085 4.434 4.350 -0.000 0.000 0.270 151 E C -0.289 176.380 176.600 0.115 0.000 1.021 151 E CA -0.152 56.326 56.400 0.130 0.000 0.887 151 E CB 0.472 30.212 29.700 0.067 0.000 0.997 151 E HN 0.285 nan 8.360 nan 0.000 0.429 152 Q N 1.906 121.791 119.800 0.141 0.000 2.456 152 Q HA 0.585 4.925 4.340 -0.000 0.000 0.284 152 Q C -1.268 174.874 176.000 0.237 0.000 1.061 152 Q CA -1.081 54.820 55.803 0.163 0.000 0.799 152 Q CB 2.150 30.986 28.738 0.164 0.000 1.445 152 Q HN 0.327 nan 8.270 nan 0.000 0.411 153 T N 1.406 116.093 114.554 0.221 0.000 2.912 153 T HA 0.453 4.803 4.350 -0.000 0.000 0.299 153 T C -1.364 173.441 174.700 0.176 0.000 1.052 153 T CA -0.650 61.580 62.100 0.216 0.000 0.996 153 T CB 1.418 70.341 68.868 0.091 0.000 1.070 153 T HN 0.547 nan 8.240 nan 0.000 0.465 154 L N 3.979 125.259 121.223 0.095 0.000 2.292 154 L HA 0.739 5.079 4.340 -0.000 0.000 0.284 154 L C -1.054 175.778 176.870 -0.064 0.000 1.065 154 L CA -0.188 54.667 54.840 0.025 0.000 0.806 154 L CB 0.869 42.897 42.059 -0.051 0.000 1.175 154 L HN 0.453 nan 8.230 nan 0.000 0.431 155 V N 5.811 125.715 119.914 -0.017 0.000 2.444 155 V HA 0.479 4.598 4.120 -0.000 0.000 0.294 155 V C -0.543 175.529 176.094 -0.037 0.000 1.022 155 V CA -0.714 61.522 62.300 -0.107 0.000 0.850 155 V CB 1.794 33.446 31.823 -0.285 0.000 0.992 155 V HN 0.527 nan 8.190 nan 0.000 0.426 156 V N 5.096 124.956 119.914 -0.089 0.000 2.370 156 V HA 0.489 4.609 4.120 -0.000 0.000 0.283 156 V C 0.271 176.330 176.094 -0.059 0.000 1.023 156 V CA -0.726 61.540 62.300 -0.056 0.000 0.857 156 V CB 1.574 33.354 31.823 -0.073 0.000 0.985 156 V HN 0.854 nan 8.190 nan 0.000 0.443 157 R N 2.952 123.459 120.500 0.011 0.000 2.202 157 R HA 0.502 4.842 4.340 -0.000 0.000 0.334 157 R C -0.430 175.872 176.300 0.003 0.000 1.036 157 R CA -0.003 56.110 56.100 0.021 0.000 0.878 157 R CB 0.856 31.255 30.300 0.164 0.000 1.067 157 R HN 0.780 nan 8.270 nan 0.000 0.457 158 T N 2.874 117.415 114.554 -0.022 0.000 2.932 158 T HA 0.164 4.514 4.350 -0.000 0.000 0.289 158 T C 0.928 175.614 174.700 -0.024 0.000 1.039 158 T CA -0.802 61.278 62.100 -0.033 0.000 1.024 158 T CB 1.670 70.507 68.868 -0.051 0.000 1.090 158 T HN 0.638 nan 8.240 nan 0.000 0.496 159 K N 1.223 121.604 120.400 -0.032 0.000 2.280 159 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 159 K C 0.936 177.523 176.600 -0.021 0.000 1.047 159 K CA 1.365 57.639 56.287 -0.022 0.000 0.942 159 K CB 0.207 32.690 32.500 -0.028 0.000 0.739 159 K HN 0.410 nan 8.250 nan 0.000 0.457 160 E N 0.957 121.138 120.200 -0.030 0.000 2.479 160 E HA 0.119 4.468 4.350 -0.000 0.000 0.193 160 E C 0.790 177.380 176.600 -0.018 0.000 1.049 160 E CA 0.659 57.045 56.400 -0.023 0.000 0.870 160 E CB 0.893 30.576 29.700 -0.028 0.000 0.944 160 E HN 0.555 nan 8.360 nan 0.000 0.492 161 G N 0.616 109.402 108.800 -0.022 0.000 2.293 161 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.282 161 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.282 161 G C -1.304 173.564 174.900 -0.053 0.000 1.299 161 G CA -0.965 44.118 45.100 -0.028 0.000 1.018 161 G HN 0.034 nan 8.290 nan 0.000 0.478 162 L N 0.124 121.299 121.223 -0.081 0.000 2.325 162 L HA 0.663 5.002 4.340 -0.000 0.000 0.279 162 L C 0.207 177.013 176.870 -0.108 0.000 1.054 162 L CA -1.122 53.637 54.840 -0.134 0.000 0.804 162 L CB 1.662 43.581 42.059 -0.233 0.000 1.200 162 L HN 0.405 nan 8.230 nan 0.000 0.436 163 V N 3.565 123.413 119.914 -0.111 0.000 2.398 163 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 163 V C -0.043 175.976 176.094 -0.124 0.000 1.026 163 V CA -0.634 61.610 62.300 -0.094 0.000 0.868 163 V CB 1.957 33.734 31.823 -0.076 0.000 0.982 163 V HN 0.416 nan 8.190 nan 0.000 0.443 164 V N 6.370 126.216 119.914 -0.113 0.000 2.448 164 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 164 V C -0.541 175.469 176.094 -0.139 0.000 1.025 164 V CA -0.431 61.788 62.300 -0.135 0.000 0.859 164 V CB 1.687 33.432 31.823 -0.129 0.000 0.988 164 V HN 0.696 nan 8.190 nan 0.000 0.431 165 I N 3.931 124.354 120.570 -0.245 0.000 2.418 165 I HA 0.585 4.755 4.170 -0.000 0.000 0.287 165 I C 0.073 175.873 176.117 -0.529 0.000 1.008 165 I CA 0.155 61.214 61.300 -0.402 0.000 1.104 165 I CB 2.130 39.764 38.000 -0.610 0.000 1.264 165 I HN 0.643 nan 8.210 nan 0.000 0.438 166 T N 3.134 117.563 114.554 -0.208 0.000 2.900 166 T HA 0.633 4.983 4.350 -0.000 0.000 0.295 166 T C 0.833 175.690 174.700 0.262 0.000 1.044 166 T CA -0.167 61.970 62.100 0.062 0.000 0.995 166 T CB 1.568 70.489 68.868 0.089 0.000 1.072 166 T HN 0.690 nan 8.240 nan 0.000 0.473 167 G N 0.637 109.731 108.800 0.491 0.000 2.508 167 G HA2 0.036 3.996 3.960 -0.000 0.000 0.212 167 G HA3 0.036 3.996 3.960 -0.000 0.000 0.212 167 G C 1.346 176.384 174.900 0.231 0.000 1.206 167 G CA 0.789 46.220 45.100 0.551 0.000 0.822 167 G HN 0.733 nan 8.290 nan 0.000 0.550 168 c N -0.432 118.130 118.600 -0.063 0.000 3.919 168 c HA 0.471 5.041 4.570 -0.000 0.000 0.422 168 c C 0.999 174.851 174.090 -0.397 0.000 1.533 168 c CA 0.461 56.630 56.329 -0.266 0.000 2.014 168 c CB -0.238 41.949 42.510 -0.538 0.000 2.967 168 c HN 0.476 nan 8.230 nan 0.000 0.692 169 S N 1.449 116.950 115.700 -0.331 0.000 3.697 169 S HA -0.173 4.297 4.470 -0.000 0.000 0.388 169 S C 0.432 174.817 174.600 -0.359 0.000 0.941 169 S CA 0.600 58.663 58.200 -0.228 0.000 1.247 169 S CB -1.507 61.674 63.200 -0.032 0.000 0.904 169 S HN 0.747 nan 8.310 nan 0.000 0.518 170 H N 0.747 119.504 119.070 -0.523 0.000 2.462 170 H HA 0.072 4.628 4.556 -0.000 0.000 0.292 170 H C 2.108 177.224 175.328 -0.353 0.000 1.049 170 H CA 1.081 56.708 56.048 -0.701 0.000 1.334 170 H CB 0.123 28.875 29.762 -1.683 0.000 1.404 170 H HN 0.511 nan 8.280 nan 0.000 0.544 171 R N 0.273 120.699 120.500 -0.123 0.000 2.299 171 R HA 0.138 4.478 4.340 -0.000 0.000 0.197 171 R C 0.206 176.494 176.300 -0.021 0.000 0.971 171 R CA 0.518 56.602 56.100 -0.026 0.000 1.030 171 R CB 0.672 30.972 30.300 -0.000 0.000 0.932 171 R HN 0.262 nan 8.270 nan 0.000 0.477 172 G N 1.240 110.015 108.800 -0.043 0.000 3.367 172 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.686 172 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.686 172 G C -0.008 174.859 174.900 -0.055 0.000 1.146 172 G CA -0.760 44.325 45.100 -0.024 0.000 0.913 172 G HN 0.092 nan 8.290 nan 0.000 0.554 173 I N 1.514 122.045 120.570 -0.066 0.000 2.394 173 I HA -0.023 4.147 4.170 -0.000 0.000 0.251 173 I C 2.389 178.396 176.117 -0.183 0.000 1.136 173 I CA 2.284 63.489 61.300 -0.159 0.000 1.425 173 I CB -0.181 37.625 38.000 -0.324 0.000 1.079 173 I HN 0.701 nan 8.210 nan 0.000 0.425 174 D N -0.231 120.107 120.400 -0.103 0.000 2.097 174 D HA -0.241 4.398 4.640 -0.000 0.000 0.195 174 D C 1.614 177.850 176.300 -0.107 0.000 0.989 174 D CA 1.367 55.298 54.000 -0.115 0.000 0.827 174 D CB -1.099 39.678 40.800 -0.040 0.000 0.966 174 D HN 0.307 nan 8.370 nan 0.000 0.456 175 N N 0.608 119.267 118.700 -0.068 0.000 2.166 175 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 175 N C 2.187 177.659 175.510 -0.062 0.000 1.019 175 N CA 0.546 53.566 53.050 -0.051 0.000 0.856 175 N CB -0.193 38.279 38.487 -0.026 0.000 0.993 175 N HN 0.368 nan 8.380 nan 0.000 0.426 176 I N 0.826 121.347 120.570 -0.083 0.000 2.252 176 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 176 I C 2.055 178.107 176.117 -0.108 0.000 1.102 176 I CA 0.826 62.077 61.300 -0.081 0.000 1.385 176 I CB -0.125 37.821 38.000 -0.090 0.000 1.064 176 I HN 0.065 nan 8.210 nan 0.000 0.414 177 L N -0.024 121.091 121.223 -0.179 0.000 2.109 177 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 177 L C 2.495 179.284 176.870 -0.135 0.000 1.086 177 L CA 1.112 55.823 54.840 -0.214 0.000 0.760 177 L CB -0.451 41.380 42.059 -0.381 0.000 0.910 177 L HN 0.255 nan 8.230 nan 0.000 0.437 178 L N -0.466 120.690 121.223 -0.111 0.000 2.046 178 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 178 L C 2.126 178.973 176.870 -0.039 0.000 1.077 178 L CA 1.101 55.900 54.840 -0.068 0.000 0.747 178 L CB -0.605 41.420 42.059 -0.057 0.000 0.896 178 L HN 0.214 nan 8.230 nan 0.000 0.432 179 D N 0.263 120.644 120.400 -0.032 0.000 2.123 179 D HA -0.160 4.479 4.640 -0.000 0.000 0.196 179 D C 2.255 178.570 176.300 0.024 0.000 0.992 179 D CA 1.226 55.222 54.000 -0.006 0.000 0.833 179 D CB -0.070 40.730 40.800 0.001 0.000 0.954 179 D HN 0.258 nan 8.370 nan 0.000 0.455 180 I N 0.715 121.302 120.570 0.028 0.000 2.142 180 I HA -0.266 3.903 4.170 -0.000 0.000 0.240 180 I C 2.419 178.613 176.117 0.128 0.000 1.078 180 I CA 1.034 62.397 61.300 0.105 0.000 1.343 180 I CB -0.326 37.664 38.000 -0.017 0.000 1.046 180 I HN -0.052 nan 8.210 nan 0.000 0.405 181 A N 0.641 123.477 122.820 0.026 0.000 1.997 181 A HA -0.258 4.061 4.320 -0.000 0.000 0.221 181 A C 2.089 179.681 177.584 0.014 0.000 1.172 181 A CA 1.995 54.040 52.037 0.014 0.000 0.645 181 A CB -0.672 18.312 19.000 -0.027 0.000 0.813 181 A HN 0.562 nan 8.150 nan 0.000 0.454 182 E N -1.516 118.685 120.200 0.001 0.000 2.435 182 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 182 E C 1.372 177.936 176.600 -0.059 0.000 1.029 182 E CA 1.062 57.447 56.400 -0.025 0.000 0.865 182 E CB 0.021 29.704 29.700 -0.029 0.000 0.833 182 E HN 0.601 nan 8.360 nan 0.000 0.510 183 T N -0.145 114.373 114.554 -0.060 0.000 3.038 183 T HA 0.137 4.487 4.350 -0.000 0.000 0.244 183 T C 0.063 174.490 174.700 -0.454 0.000 1.016 183 T CA 0.176 62.124 62.100 -0.254 0.000 1.098 183 T CB 0.213 68.912 68.868 -0.282 0.000 0.954 183 T HN -0.062 nan 8.240 nan 0.000 0.469 184 F N 2.407 122.279 119.950 -0.131 0.000 2.427 184 F HA 0.455 4.981 4.527 -0.000 0.000 0.346 184 F C 1.057 176.805 175.800 -0.088 0.000 1.120 184 F CA -1.166 56.754 58.000 -0.133 0.000 1.033 184 F CB 0.897 39.808 39.000 -0.148 0.000 1.126 184 F HN -0.147 nan 8.300 nan 0.000 0.462 185 N N 1.555 120.290 118.700 0.059 0.000 2.571 185 N HA -0.081 4.659 4.740 -0.000 0.000 0.189 185 N C -0.085 175.456 175.510 0.051 0.000 1.154 185 N CA 0.435 53.506 53.050 0.034 0.000 0.907 185 N CB -0.103 38.387 38.487 0.005 0.000 0.977 185 N HN 0.638 nan 8.380 nan 0.000 0.449 186 E N -0.156 120.098 120.200 0.091 0.000 2.283 186 E HA 0.215 4.565 4.350 -0.000 0.000 0.267 186 E C -0.065 176.546 176.600 0.019 0.000 1.045 186 E CA -0.583 55.848 56.400 0.050 0.000 0.884 186 E CB 1.438 31.168 29.700 0.050 0.000 1.106 186 E HN 0.086 nan 8.360 nan 0.000 0.408 187 R N 2.007 122.507 120.500 0.000 0.000 2.531 187 R HA 0.269 4.609 4.340 -0.000 0.000 0.273 187 R C -0.493 175.788 176.300 -0.031 0.000 1.070 187 R CA -0.397 55.696 56.100 -0.010 0.000 1.112 187 R CB 0.443 30.741 30.300 -0.003 0.000 1.049 187 R HN 0.529 nan 8.270 nan 0.000 0.508 188 I N 4.471 125.019 120.570 -0.037 0.000 2.337 188 I HA 0.112 4.281 4.170 -0.000 0.000 0.291 188 I C 0.717 176.829 176.117 -0.007 0.000 1.046 188 I CA -0.029 61.239 61.300 -0.053 0.000 1.324 188 I CB 1.021 38.970 38.000 -0.085 0.000 1.409 188 I HN 0.583 nan 8.210 nan 0.000 0.494 192 V N 3.359 123.313 119.914 0.068 0.000 2.656 192 V HA 1.112 5.232 4.120 -0.000 0.000 0.307 192 V C 0.109 176.188 176.094 -0.026 0.000 1.051 192 V CA 0.875 63.180 62.300 0.008 0.000 0.893 192 V CB 1.532 33.344 31.823 -0.017 0.000 0.999 192 V HN 2.386 nan 8.190 nan 0.000 0.426 193 G N 3.424 112.077 108.800 -0.245 0.000 2.346 193 G HA2 0.441 4.401 3.960 -0.000 0.000 0.294 193 G HA3 0.441 4.401 3.960 -0.000 0.000 0.294 193 G C -0.135 174.302 174.900 -0.771 0.000 1.294 193 G CA -0.280 44.493 45.100 -0.545 0.000 0.962 193 G HN 1.715 nan 8.290 nan 0.000 0.508 194 G N -1.324 107.088 108.800 -0.647 0.000 2.356 194 G HA2 0.598 4.558 3.960 -0.000 0.000 0.298 194 G HA3 0.598 4.558 3.960 -0.000 0.000 0.298 194 G C 0.021 174.856 174.900 -0.108 0.000 1.145 194 G CA -0.231 44.595 45.100 -0.457 0.000 0.850 194 G HN 0.501 nan 8.290 nan 0.000 0.487 195 F N -0.366 119.495 119.950 -0.149 0.000 2.706 195 F HA 0.228 4.755 4.527 -0.000 0.000 0.308 195 F C 1.114 176.896 175.800 -0.029 0.000 1.095 195 F CA -1.072 56.874 58.000 -0.089 0.000 1.244 195 F CB -1.048 37.914 39.000 -0.064 0.000 1.063 195 F HN 0.651 nan 8.300 nan 0.000 0.582 196 H N 0.697 119.742 119.070 -0.042 0.000 2.765 196 H HA -0.149 4.406 4.556 -0.000 0.000 0.332 196 H C 0.127 175.464 175.328 0.015 0.000 1.180 196 H CA 0.119 56.124 56.048 -0.071 0.000 1.142 196 H CB -1.349 28.294 29.762 -0.198 0.000 1.576 196 H HN 0.286 nan 8.280 nan 0.000 0.420 197 L N 1.860 123.047 121.223 -0.059 0.000 2.857 197 L HA 0.147 4.487 4.340 -0.000 0.000 0.249 197 L C 1.888 178.720 176.870 -0.063 0.000 1.172 197 L CA -0.133 54.703 54.840 -0.006 0.000 0.980 197 L CB 0.121 42.232 42.059 0.087 0.000 1.299 197 L HN 0.412 nan 8.230 nan 0.000 0.535 198 L N -0.089 121.035 121.223 -0.166 0.000 2.141 198 L HA -0.120 4.219 4.340 -0.000 0.000 0.209 198 L C 1.993 178.814 176.870 -0.082 0.000 1.094 198 L CA 1.354 56.117 54.840 -0.128 0.000 0.763 198 L CB -0.089 41.867 42.059 -0.171 0.000 0.908 198 L HN 0.277 nan 8.230 nan 0.000 0.437 199 K N -1.027 119.324 120.400 -0.081 0.000 2.372 199 K HA 0.176 4.495 4.320 -0.000 0.000 0.200 199 K C 0.282 176.895 176.600 0.021 0.000 1.022 199 K CA -0.092 56.187 56.287 -0.013 0.000 1.125 199 K CB 0.843 33.356 32.500 0.022 0.000 0.855 199 K HN 0.069 nan 8.250 nan 0.000 0.524 200 S N 1.318 117.029 115.700 0.019 0.000 2.585 200 S HA 0.161 4.631 4.470 -0.000 0.000 0.277 200 S C 0.126 174.741 174.600 0.026 0.000 1.241 200 S CA -0.643 57.579 58.200 0.038 0.000 1.041 200 S CB 1.520 64.752 63.200 0.053 0.000 0.987 200 S HN 0.318 nan 8.310 nan 0.000 0.512 201 S N 1.574 117.290 115.700 0.027 0.000 2.592 201 S HA 0.182 4.651 4.470 -0.000 0.000 0.271 201 S C 0.367 174.977 174.600 0.016 0.000 1.326 201 S CA -0.456 57.756 58.200 0.019 0.000 1.024 201 S CB 0.452 63.663 63.200 0.018 0.000 0.921 201 S HN 0.583 nan 8.310 nan 0.000 0.527 202 D N 1.167 121.574 120.400 0.011 0.000 2.158 202 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 202 D C 1.356 177.656 176.300 0.001 0.000 0.995 202 D CA 1.521 55.525 54.000 0.007 0.000 0.846 202 D CB -0.260 40.543 40.800 0.004 0.000 0.941 202 D HN 0.632 nan 8.370 nan 0.000 0.456 203 D N 0.520 120.922 120.400 0.003 0.000 2.104 203 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 203 D C 1.936 178.237 176.300 0.002 0.000 0.994 203 D CA 0.824 54.824 54.000 0.000 0.000 0.830 203 D CB -0.147 40.655 40.800 0.004 0.000 0.959 203 D HN 0.391 nan 8.370 nan 0.000 0.452 204 E N 0.282 120.489 120.200 0.011 0.000 2.058 204 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 204 E C 2.399 179.009 176.600 0.016 0.000 0.997 204 E CA 0.662 57.073 56.400 0.019 0.000 0.801 204 E CB -0.108 29.611 29.700 0.032 0.000 0.746 204 E HN 0.334 nan 8.360 nan 0.000 0.450 205 I N 1.185 121.764 120.570 0.015 0.000 2.286 205 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 205 I C 2.191 178.269 176.117 -0.066 0.000 1.115 205 I CA 1.139 62.442 61.300 0.005 0.000 1.392 205 I CB -0.257 37.759 38.000 0.027 0.000 1.065 205 I HN 0.093 nan 8.210 nan 0.000 0.418 206 E N 0.653 120.818 120.200 -0.057 0.000 2.072 206 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 206 E C 2.089 178.648 176.600 -0.068 0.000 0.985 206 E CA 0.652 57.003 56.400 -0.082 0.000 0.801 206 E CB -0.076 29.595 29.700 -0.049 0.000 0.750 206 E HN 0.223 nan 8.360 nan 0.000 0.452 207 K N 1.041 121.421 120.400 -0.033 0.000 2.152 207 K HA -0.135 4.184 4.320 -0.000 0.000 0.206 207 K C 1.955 178.550 176.600 -0.008 0.000 1.048 207 K CA 0.962 57.240 56.287 -0.016 0.000 0.933 207 K CB -0.207 32.292 32.500 -0.003 0.000 0.721 207 K HN 0.192 nan 8.250 nan 0.000 0.447 208 I N -0.053 120.509 120.570 -0.013 0.000 2.277 208 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 208 I C 2.159 178.299 176.117 0.040 0.000 1.094 208 I CA 0.518 61.841 61.300 0.039 0.000 1.393 208 I CB -0.132 37.910 38.000 0.070 0.000 1.078 208 I HN -0.174 nan 8.210 nan 0.000 0.417 209 V N 1.197 120.966 119.914 -0.241 0.000 2.380 209 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 209 V C 2.507 178.580 176.094 -0.034 0.000 1.063 209 V CA 1.943 63.997 62.300 -0.410 0.000 1.055 209 V CB -0.827 30.648 31.823 -0.581 0.000 0.657 209 V HN 0.434 nan 8.190 nan 0.000 0.455 210 K N 0.304 120.691 120.400 -0.022 0.000 2.063 210 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 210 K C 2.192 178.830 176.600 0.064 0.000 1.048 210 K CA 1.737 58.036 56.287 0.021 0.000 0.928 210 K CB -0.302 32.197 32.500 -0.002 0.000 0.713 210 K HN 0.452 nan 8.250 nan 0.000 0.442 211 A N 0.575 123.439 122.820 0.074 0.000 1.898 211 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 211 A C 1.914 179.540 177.584 0.069 0.000 1.181 211 A CA 1.183 53.245 52.037 0.043 0.000 0.620 211 A CB -0.761 18.235 19.000 -0.008 0.000 0.819 211 A HN 0.334 nan 8.150 nan 0.000 0.442 212 F N 0.949 120.903 119.950 0.007 0.000 2.091 212 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 212 F C 2.388 178.303 175.800 0.190 0.000 1.103 212 F CA 1.881 59.945 58.000 0.108 0.000 1.228 212 F CB -0.452 38.626 39.000 0.131 0.000 0.984 212 F HN 0.225 nan 8.300 nan 0.000 0.477 213 N N 0.222 119.130 118.700 0.347 0.000 2.058 213 N HA -0.156 4.583 4.740 -0.000 0.000 0.191 213 N C 1.803 177.363 175.510 0.084 0.000 1.037 213 N CA 1.374 54.528 53.050 0.173 0.000 0.848 213 N CB -0.595 37.945 38.487 0.088 0.000 1.021 213 N HN 0.260 nan 8.380 nan 0.000 0.422 214 E N 0.813 121.050 120.200 0.061 0.000 2.130 214 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 214 E C 1.804 178.412 176.600 0.013 0.000 0.998 214 E CA 0.688 57.101 56.400 0.023 0.000 0.806 214 E CB -0.253 29.453 29.700 0.010 0.000 0.738 214 E HN 0.434 nan 8.360 nan 0.000 0.459 215 L N -0.333 120.898 121.223 0.014 0.000 2.591 215 L HA 0.131 4.471 4.340 -0.000 0.000 0.228 215 L C 1.204 178.081 176.870 0.012 0.000 1.133 215 L CA 0.327 55.160 54.840 -0.012 0.000 0.880 215 L CB -0.179 41.839 42.059 -0.069 0.000 1.033 215 L HN 0.180 nan 8.230 nan 0.000 0.450 216 G N 0.711 109.537 108.800 0.044 0.000 2.198 216 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 216 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 216 G C 0.223 175.176 174.900 0.087 0.000 1.025 216 G CA 0.102 45.229 45.100 0.045 0.000 0.769 216 G HN 0.121 nan 8.290 nan 0.000 0.507 217 V N 0.010 120.031 119.914 0.179 0.000 2.585 217 V HA 0.280 4.400 4.120 -0.000 0.000 0.296 217 V C 1.507 177.820 176.094 0.366 0.000 1.035 217 V CA 1.094 63.559 62.300 0.275 0.000 1.084 217 V CB 1.568 33.624 31.823 0.389 0.000 0.953 217 V HN 0.503 nan 8.190 nan 0.000 0.483 218 E N 2.861 123.224 120.200 0.271 0.000 2.127 218 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 218 E C 0.555 177.355 176.600 0.333 0.000 0.964 218 E CA 0.842 57.362 56.400 0.200 0.000 0.832 218 E CB 0.363 30.122 29.700 0.099 0.000 0.790 218 E HN 0.793 nan 8.360 nan 0.000 0.465 219 T N 0.260 115.017 114.554 0.338 0.000 2.886 219 T HA 0.632 4.982 4.350 -0.000 0.000 0.292 219 T C -1.172 173.660 174.700 0.221 0.000 1.012 219 T CA -0.731 61.546 62.100 0.296 0.000 0.982 219 T CB 2.086 71.042 68.868 0.147 0.000 1.018 219 T HN -0.144 nan 8.240 nan 0.000 0.451 220 V N 2.752 122.730 119.914 0.107 0.000 2.588 220 V HA 0.579 4.699 4.120 -0.000 0.000 0.304 220 V C -0.642 175.384 176.094 -0.114 0.000 1.042 220 V CA -0.803 61.456 62.300 -0.070 0.000 0.877 220 V CB 2.139 33.709 31.823 -0.422 0.000 0.996 220 V HN 0.756 nan 8.190 nan 0.000 0.425 221 V N 6.048 125.892 119.914 -0.117 0.000 2.327 221 V HA 0.363 4.483 4.120 -0.000 0.000 0.272 221 V C -2.656 173.244 176.094 -0.322 0.000 1.019 221 V CA -1.593 60.603 62.300 -0.173 0.000 0.814 221 V CB 1.454 33.212 31.823 -0.109 0.000 1.040 221 V HN 0.734 nan 8.190 nan 0.000 0.440 222 P HA 0.500 nan 4.420 nan 0.000 0.293 222 P C -0.579 176.386 177.300 -0.559 0.000 1.313 222 P CA -0.145 62.462 63.100 -0.821 0.000 0.787 222 P CB 0.992 32.175 31.700 -0.863 0.000 0.910 223 c N 2.181 120.419 118.600 -0.604 0.000 2.822 223 c HA 0.639 5.209 4.570 -0.000 0.000 0.341 223 c C 0.904 174.827 174.090 -0.278 0.000 1.301 223 c CA 0.231 56.345 56.329 -0.358 0.000 1.706 223 c CB 0.409 42.714 42.510 -0.341 0.000 2.178 223 c HN 0.858 nan 8.230 nan 0.000 0.481 224 H N 0.066 119.004 119.070 -0.219 0.000 1.452 224 H HA -0.318 4.238 4.556 -0.000 0.000 0.090 224 H C 1.612 176.891 175.328 -0.082 0.000 0.648 224 H CA 2.262 58.227 56.048 -0.138 0.000 1.901 224 H CB -1.570 28.042 29.762 -0.251 0.000 2.257 224 H HN 0.875 nan 8.280 nan 0.000 0.961 225 c N -0.040 118.290 118.600 -0.449 0.000 2.410 225 c HA -0.109 4.461 4.570 -0.000 0.000 0.281 225 c C 2.700 176.667 174.090 -0.204 0.000 1.318 225 c CA 1.273 57.420 56.329 -0.303 0.000 1.776 225 c CB -1.838 40.609 42.510 -0.105 0.000 1.942 225 c HN 0.751 nan 8.230 nan 0.000 0.508 226 T N 0.796 115.209 114.554 -0.234 0.000 2.565 226 T HA 0.210 4.560 4.350 -0.000 0.000 0.265 226 T C 1.175 175.790 174.700 -0.142 0.000 1.082 226 T CA 2.462 64.428 62.100 -0.223 0.000 1.173 226 T CB -1.115 67.500 68.868 -0.422 0.000 0.864 226 T HN 1.614 nan 8.240 nan 0.000 0.425 227 G N 0.026 108.747 108.800 -0.132 0.000 2.885 227 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.685 227 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.685 227 G C 0.203 175.067 174.900 -0.060 0.000 1.216 227 G CA 0.190 45.239 45.100 -0.084 0.000 0.790 227 G HN 0.266 nan 8.290 nan 0.000 0.631 228 E N 0.671 120.846 120.200 -0.042 0.000 2.085 228 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 228 E C 2.438 179.034 176.600 -0.007 0.000 0.994 228 E CA 1.691 58.076 56.400 -0.026 0.000 0.801 228 E CB 0.008 29.697 29.700 -0.018 0.000 0.743 228 E HN 0.452 nan 8.360 nan 0.000 0.453 229 R N 0.780 121.278 120.500 -0.003 0.000 2.070 229 R HA -0.085 4.255 4.340 -0.000 0.000 0.233 229 R C 2.069 178.391 176.300 0.036 0.000 1.137 229 R CA 1.969 58.076 56.100 0.012 0.000 0.945 229 R CB -1.028 29.276 30.300 0.006 0.000 0.845 229 R HN 0.228 nan 8.270 nan 0.000 0.430 230 A N -0.316 122.531 122.820 0.045 0.000 1.902 230 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 230 A C 2.369 180.067 177.584 0.190 0.000 1.181 230 A CA 1.785 53.894 52.037 0.119 0.000 0.623 230 A CB -0.727 18.347 19.000 0.123 0.000 0.818 230 A HN 0.189 nan 8.150 nan 0.000 0.443 231 V N 0.616 120.570 119.914 0.067 0.000 2.343 231 V HA -0.250 3.869 4.120 -0.000 0.000 0.247 231 V C 2.163 178.316 176.094 0.099 0.000 1.051 231 V CA 2.287 64.607 62.300 0.034 0.000 1.036 231 V CB -0.881 30.903 31.823 -0.064 0.000 0.654 231 V HN 0.475 nan 8.190 nan 0.000 0.451 232 D N 0.094 120.534 120.400 0.065 0.000 2.123 232 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 232 D C 2.043 178.388 176.300 0.075 0.000 0.992 232 D CA 1.349 55.384 54.000 0.058 0.000 0.833 232 D CB -0.219 40.601 40.800 0.034 0.000 0.954 232 D HN 0.409 nan 8.370 nan 0.000 0.455 233 I N -0.246 120.372 120.570 0.082 0.000 2.226 233 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 233 I C 2.092 178.232 176.117 0.039 0.000 1.100 233 I CA 0.664 61.990 61.300 0.042 0.000 1.374 233 I CB -0.230 37.775 38.000 0.009 0.000 1.057 233 I HN -0.086 nan 8.210 nan 0.000 0.413 234 F N 1.478 121.406 119.950 -0.036 0.000 2.091 234 F HA -0.263 4.263 4.527 -0.000 0.000 0.299 234 F C 2.556 178.386 175.800 0.051 0.000 1.103 234 F CA 1.676 59.648 58.000 -0.045 0.000 1.228 234 F CB -0.348 38.550 39.000 -0.169 0.000 0.984 234 F HN -0.094 nan 8.300 nan 0.000 0.477 235 K N -0.012 120.521 120.400 0.221 0.000 2.152 235 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 235 K C 1.924 178.593 176.600 0.114 0.000 1.048 235 K CA 1.705 58.086 56.287 0.157 0.000 0.933 235 K CB -0.290 32.269 32.500 0.099 0.000 0.721 235 K HN 0.382 nan 8.250 nan 0.000 0.447 236 R N 0.263 120.812 120.500 0.082 0.000 2.290 236 R HA 0.087 4.427 4.340 -0.000 0.000 0.197 236 R C 1.029 177.347 176.300 0.031 0.000 0.913 236 R CA 0.654 56.781 56.100 0.046 0.000 1.040 236 R CB 0.344 30.661 30.300 0.028 0.000 0.992 236 R HN 0.088 nan 8.270 nan 0.000 0.500 237 E N -0.388 119.833 120.200 0.037 0.000 2.500 237 E HA 0.100 4.449 4.350 -0.000 0.000 0.217 237 E C -0.843 175.782 176.600 0.042 0.000 0.848 237 E CA -0.448 55.956 56.400 0.007 0.000 1.217 237 E CB 0.364 30.039 29.700 -0.041 0.000 1.217 237 E HN 0.102 nan 8.360 nan 0.000 0.573 238 F N 2.028 121.928 119.950 -0.083 0.000 2.456 238 F HA 0.123 4.650 4.527 -0.000 0.000 0.358 238 F C 0.892 176.695 175.800 0.006 0.000 1.095 238 F CA -0.072 57.899 58.000 -0.048 0.000 1.216 238 F CB 0.585 39.596 39.000 0.018 0.000 1.125 238 F HN -0.125 nan 8.300 nan 0.000 0.549 239 L N 5.242 126.119 121.223 -0.577 0.000 2.478 239 L HA 0.106 4.445 4.340 -0.000 0.000 0.223 239 L C 1.444 177.962 176.870 -0.587 0.000 1.140 239 L CA 0.519 55.086 54.840 -0.456 0.000 0.842 239 L CB -1.034 40.839 42.059 -0.310 0.000 0.953 239 L HN 0.786 nan 8.230 nan 0.000 0.452 240 G N -0.476 107.589 108.800 -1.225 0.000 2.857 240 G HA2 0.245 4.205 3.960 -0.000 0.000 0.217 240 G HA3 0.245 4.205 3.960 -0.000 0.000 0.217 240 G C -0.828 174.029 174.900 -0.073 0.000 1.357 240 G CA -0.481 44.245 45.100 -0.624 0.000 1.033 240 G HN -0.072 nan 8.290 nan 0.000 0.571 241 K N -0.368 120.158 120.400 0.210 0.000 2.183 241 K HA 0.521 4.841 4.320 -0.000 0.000 0.274 241 K C -0.819 175.983 176.600 0.338 0.000 1.009 241 K CA -0.490 55.936 56.287 0.232 0.000 0.888 241 K CB 0.847 33.428 32.500 0.134 0.000 1.078 241 K HN 0.205 nan 8.250 nan 0.000 0.459 245 c N 3.168 121.771 118.600 0.004 0.000 2.350 245 c HA 0.854 5.424 4.570 -0.000 0.000 0.348 245 c C -0.974 173.157 174.090 0.067 0.000 1.260 245 c CA -0.046 56.238 56.329 -0.075 0.000 1.966 245 c CB -1.153 41.293 42.510 -0.107 0.000 2.380 245 c HN 0.521 nan 8.230 nan 0.000 0.535 246 Y N 2.198 122.476 120.300 -0.037 0.000 2.677 246 Y HA 0.607 5.157 4.550 -0.000 0.000 0.334 246 Y C 0.340 176.196 175.900 -0.073 0.000 1.196 246 Y CA -0.437 57.642 58.100 -0.034 0.000 1.059 246 Y CB 0.364 38.803 38.460 -0.036 0.000 1.315 246 Y HN 0.581 nan 8.280 nan 0.000 0.455 247 A N 1.362 124.238 122.820 0.094 0.000 1.948 247 A HA -0.041 4.278 4.320 -0.000 0.000 0.220 247 A C 2.011 179.407 177.584 -0.313 0.000 1.177 247 A CA 2.376 54.390 52.037 -0.039 0.000 0.636 247 A CB -1.573 17.477 19.000 0.083 0.000 0.815 247 A HN 1.369 nan 8.150 nan 0.000 0.449 248 G N -0.853 107.757 108.800 -0.317 0.000 2.471 248 G HA2 0.097 4.057 3.960 -0.000 0.000 0.219 248 G HA3 0.097 4.057 3.960 -0.000 0.000 0.219 248 G C 0.679 175.225 174.900 -0.589 0.000 1.125 248 G CA 0.515 45.018 45.100 -0.995 0.000 0.775 248 G HN 0.500 nan 8.290 nan 0.000 0.548 249 L N 0.726 121.494 121.223 -0.759 0.000 2.578 249 L HA 0.199 4.538 4.340 -0.000 0.000 0.279 249 L C 0.396 177.014 176.870 -0.420 0.000 1.227 249 L CA 0.349 54.718 54.840 -0.784 0.000 0.900 249 L CB 0.389 41.808 42.059 -1.067 0.000 1.144 249 L HN 0.068 nan 8.230 nan 0.000 0.496 250 K N 5.999 126.206 120.400 -0.323 0.000 2.376 250 K HA 0.571 4.891 4.320 -0.000 0.000 0.257 250 K C -1.692 174.744 176.600 -0.274 0.000 0.939 250 K CA -0.653 55.403 56.287 -0.385 0.000 0.809 250 K CB 0.864 33.166 32.500 -0.330 0.000 1.121 250 K HN 0.670 nan 8.250 nan 0.000 0.425 251 L N 2.968 124.025 121.223 -0.276 0.000 2.346 251 L HA 0.478 4.817 4.340 -0.000 0.000 0.276 251 L C -0.564 176.235 176.870 -0.118 0.000 1.006 251 L CA -0.809 53.937 54.840 -0.156 0.000 0.817 251 L CB 2.028 44.013 42.059 -0.125 0.000 1.272 251 L HN 0.686 nan 8.230 nan 0.000 0.421 252 E N 1.758 121.932 120.200 -0.043 0.000 2.199 252 E HA 0.756 5.106 4.350 -0.000 0.000 0.269 252 E C -1.607 175.051 176.600 0.096 0.000 0.899 252 E CA -0.540 55.885 56.400 0.041 0.000 0.772 252 E CB 2.158 31.889 29.700 0.051 0.000 1.155 252 E HN 0.301 nan 8.360 nan 0.000 0.408 253 V N 2.187 122.163 119.914 0.104 0.000 3.012 253 V HA 0.309 4.429 4.120 -0.000 0.000 0.307 253 V C -0.394 175.592 176.094 -0.180 0.000 1.166 253 V CA -1.055 61.243 62.300 -0.003 0.000 0.974 253 V CB 2.308 34.113 31.823 -0.030 0.000 1.040 253 V HN 0.736 nan 8.190 nan 0.000 0.428 254 S N 1.921 117.464 115.700 -0.263 0.000 2.568 254 S HA 0.162 4.632 4.470 -0.000 0.000 0.282 254 S C -0.069 174.394 174.600 -0.229 0.000 1.338 254 S CA -0.367 57.597 58.200 -0.393 0.000 1.045 254 S CB 0.262 63.320 63.200 -0.236 0.000 0.873 254 S HN 0.810 nan 8.310 nan 0.000 0.516 255 D N 0.000 120.272 120.400 -0.213 0.000 6.856 255 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 255 D CA 0.000 53.932 54.000 -0.113 0.000 0.868 255 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 255 D HN 0.000 nan 8.370 nan 0.000 0.683