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 2c6q_1_A DATA FIRST_RESID 9 DATA SEQUENCE SLDFKDVLLR PKRSTLKSRS EVDLTRSFSF RNSKQTYSGV PIIAANMDTV DATA SEQUENCE GTFEMAKVLC KFSLFTAVHK HYSLVQWQEF AGQNPDCLEH LAASSGTGSS DATA SEQUENCE DFEQLEQILE AIPQVKYICL DVANGYSEHF VEFVKDVRKR FPQHTIMAGN DATA SEQUENCE VVTGEMVEEL ILSGADIIKV GIGPGSVCTT RKKTGVGYPQ LSAVMECADA DATA SEQUENCE AHGLKGHIIS DGGCSCPGDV AKAFGAGADF VMLGGMLAGH SESGGELIER DATA SEQUENCE DGKKYKLFYG MSSEMAMKKY AGGVAEYRAS EGKTVEVPFK GDVEHTIRDI DATA SEQUENCE LGGIRSTCTY VGAAKLKELS RRTTFIRV 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.522 174.600 -0.131 0.000 1.055 9 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 9 S CB 0.000 63.105 63.200 -0.159 0.000 0.593 10 L N 1.651 122.799 121.223 -0.125 0.000 2.307 10 L HA 0.587 4.933 4.340 0.010 0.000 0.282 10 L C 0.063 176.810 176.870 -0.204 0.000 1.051 10 L CA -0.604 54.145 54.840 -0.151 0.000 0.804 10 L CB 0.730 42.689 42.059 -0.167 0.000 1.197 10 L HN 0.330 nan 8.230 nan 0.000 0.431 11 D N 0.941 121.219 120.400 -0.204 0.000 2.385 11 D HA 0.200 4.846 4.640 0.010 0.000 0.254 11 D C 0.859 177.026 176.300 -0.222 0.000 1.053 11 D CA -0.436 53.396 54.000 -0.280 0.000 0.992 11 D CB 1.451 42.142 40.800 -0.180 0.000 1.145 11 D HN 0.223 nan 8.370 nan 0.000 0.523 12 F N 0.918 120.818 119.950 -0.085 0.000 2.120 12 F HA -0.189 4.343 4.527 0.008 0.000 0.300 12 F C 2.365 178.117 175.800 -0.080 0.000 1.095 12 F CA 1.162 59.107 58.000 -0.092 0.000 1.249 12 F CB -0.721 38.251 39.000 -0.046 0.000 0.995 12 F HN 0.402 nan 8.300 nan 0.000 0.480 13 K N -0.383 120.088 120.400 0.118 0.000 2.360 13 K HA -0.135 4.191 4.320 0.010 0.000 0.201 13 K C 0.820 177.429 176.600 0.014 0.000 1.046 13 K CA 1.696 58.018 56.287 0.058 0.000 0.945 13 K CB -0.369 32.154 32.500 0.038 0.000 0.750 13 K HN 0.183 nan 8.250 nan 0.000 0.464 14 D N 1.528 121.915 120.400 -0.022 0.000 2.349 14 D HA 0.001 4.647 4.640 0.010 0.000 0.215 14 D C 0.638 176.910 176.300 -0.046 0.000 1.016 14 D CA 0.552 54.526 54.000 -0.043 0.000 0.870 14 D CB 0.610 41.365 40.800 -0.075 0.000 0.917 14 D HN 0.252 nan 8.370 nan 0.000 0.524 15 V N -2.183 117.702 119.914 -0.048 0.000 3.130 15 V HA 0.653 4.779 4.120 0.010 0.000 0.310 15 V C -0.849 175.285 176.094 0.066 0.000 1.158 15 V CA -1.043 61.241 62.300 -0.027 0.000 1.029 15 V CB 2.570 34.259 31.823 -0.224 0.000 1.057 15 V HN -0.196 nan 8.190 nan 0.000 0.436 16 L N 1.604 122.911 121.223 0.140 0.000 2.333 16 L HA 0.633 4.980 4.340 0.010 0.000 0.263 16 L C -1.047 175.978 176.870 0.258 0.000 1.014 16 L CA -0.878 54.056 54.840 0.156 0.000 0.820 16 L CB 2.131 44.230 42.059 0.068 0.000 1.352 16 L HN 0.537 nan 8.230 nan 0.000 0.421 17 L N 2.111 123.445 121.223 0.186 0.000 2.331 17 L HA 0.364 4.710 4.340 0.010 0.000 0.278 17 L C 0.433 177.312 176.870 0.014 0.000 1.106 17 L CA 0.159 55.053 54.840 0.090 0.000 0.824 17 L CB 0.614 42.696 42.059 0.037 0.000 1.142 17 L HN 0.436 nan 8.230 nan 0.000 0.443 18 R N 5.330 125.830 120.500 0.001 0.000 2.401 18 R HA 0.236 4.582 4.340 0.010 0.000 0.299 18 R C -2.248 174.045 176.300 -0.012 0.000 1.064 18 R CA -1.350 54.746 56.100 -0.007 0.000 1.000 18 R CB 0.588 30.889 30.300 0.002 0.000 0.973 18 R HN 0.348 nan 8.270 nan 0.000 0.438 19 P HA 0.162 nan 4.420 nan 0.000 0.274 19 P C -1.272 176.056 177.300 0.046 0.000 1.231 19 P CA -0.068 63.056 63.100 0.040 0.000 0.790 19 P CB 0.945 32.678 31.700 0.055 0.000 0.951 20 K N 0.417 120.855 120.400 0.064 0.000 2.512 20 K HA 0.380 4.706 4.320 0.010 0.000 0.263 20 K C -0.198 176.428 176.600 0.042 0.000 0.966 20 K CA -1.025 55.286 56.287 0.040 0.000 0.851 20 K CB 2.472 34.986 32.500 0.022 0.000 1.395 20 K HN 0.306 nan 8.250 nan 0.000 0.440 21 R N 1.310 121.827 120.500 0.028 0.000 2.538 21 R HA 0.051 4.397 4.340 0.010 0.000 0.282 21 R C -0.812 175.497 176.300 0.015 0.000 1.009 21 R CA 0.643 56.756 56.100 0.021 0.000 1.063 21 R CB 0.230 30.538 30.300 0.014 0.000 0.945 21 R HN 0.708 nan 8.270 nan 0.000 0.414 22 S N 1.387 117.093 115.700 0.009 0.000 2.569 22 S HA 0.250 4.726 4.470 0.010 0.000 0.280 22 S C 0.204 174.798 174.600 -0.009 0.000 1.111 22 S CA -0.803 57.396 58.200 -0.001 0.000 0.887 22 S CB 2.021 65.218 63.200 -0.005 0.000 1.095 22 S HN 0.683 nan 8.310 nan 0.000 0.476 23 T N -1.195 113.351 114.554 -0.013 0.000 3.105 23 T HA 0.324 4.680 4.350 0.010 0.000 0.253 23 T C 0.214 174.900 174.700 -0.023 0.000 1.047 23 T CA -0.183 61.907 62.100 -0.016 0.000 0.944 23 T CB -0.628 68.231 68.868 -0.014 0.000 1.016 23 T HN 0.375 nan 8.240 nan 0.000 0.544 24 L N 1.511 122.717 121.223 -0.028 0.000 2.416 24 L HA 0.381 4.728 4.340 0.010 0.000 0.272 24 L C 1.449 178.293 176.870 -0.043 0.000 1.161 24 L CA 0.148 54.965 54.840 -0.037 0.000 0.845 24 L CB 0.808 42.840 42.059 -0.045 0.000 1.119 24 L HN -0.013 nan 8.230 nan 0.000 0.464 25 K N 0.198 120.573 120.400 -0.041 0.000 2.313 25 K HA 0.196 4.522 4.320 0.010 0.000 0.197 25 K C 0.194 176.764 176.600 -0.049 0.000 1.061 25 K CA 0.218 56.481 56.287 -0.040 0.000 0.980 25 K CB 0.607 33.089 32.500 -0.030 0.000 0.888 25 K HN 0.535 nan 8.250 nan 0.000 0.502 26 S N -0.766 114.905 115.700 -0.049 0.000 2.536 26 S HA 0.315 4.791 4.470 0.010 0.000 0.271 26 S C 0.003 174.572 174.600 -0.052 0.000 1.134 26 S CA -0.793 57.377 58.200 -0.050 0.000 0.897 26 S CB 1.245 64.424 63.200 -0.035 0.000 1.094 26 S HN 0.108 nan 8.310 nan 0.000 0.473 27 R N 1.449 121.915 120.500 -0.058 0.000 2.159 27 R HA -0.092 4.254 4.340 0.010 0.000 0.237 27 R C 2.269 178.552 176.300 -0.029 0.000 1.131 27 R CA 1.846 57.917 56.100 -0.047 0.000 0.982 27 R CB -0.395 29.879 30.300 -0.043 0.000 0.868 27 R HN 0.787 nan 8.270 nan 0.000 0.453 28 S N 0.621 116.307 115.700 -0.024 0.000 2.442 28 S HA -0.140 4.336 4.470 0.010 0.000 0.236 28 S C 1.525 176.112 174.600 -0.021 0.000 1.007 28 S CA 1.002 59.192 58.200 -0.016 0.000 0.965 28 S CB -0.054 63.138 63.200 -0.013 0.000 0.773 28 S HN 0.375 nan 8.310 nan 0.000 0.504 29 E N 0.721 120.905 120.200 -0.027 0.000 2.347 29 E HA 0.072 4.428 4.350 0.010 0.000 0.196 29 E C -0.281 176.300 176.600 -0.032 0.000 1.008 29 E CA 0.241 56.623 56.400 -0.029 0.000 0.852 29 E CB 0.021 29.703 29.700 -0.031 0.000 0.783 29 E HN 0.360 nan 8.360 nan 0.000 0.505 30 V N 2.422 122.317 119.914 -0.032 0.000 2.488 30 V HA 0.009 4.135 4.120 0.010 0.000 0.277 30 V C -0.021 176.050 176.094 -0.039 0.000 1.046 30 V CA -0.340 61.938 62.300 -0.037 0.000 0.986 30 V CB 1.067 32.869 31.823 -0.034 0.000 0.989 30 V HN 0.040 nan 8.190 nan 0.000 0.475 31 D N 4.433 124.802 120.400 -0.052 0.000 2.347 31 D HA 0.264 4.911 4.640 0.010 0.000 0.235 31 D C 0.601 176.851 176.300 -0.084 0.000 1.149 31 D CA -0.111 53.853 54.000 -0.061 0.000 0.850 31 D CB 1.300 42.060 40.800 -0.068 0.000 1.061 31 D HN 0.440 nan 8.370 nan 0.000 0.487 32 L N 2.730 123.907 121.223 -0.077 0.000 2.592 32 L HA 0.077 4.423 4.340 0.010 0.000 0.227 32 L C 1.246 178.037 176.870 -0.132 0.000 1.127 32 L CA 0.080 54.854 54.840 -0.110 0.000 0.884 32 L CB -0.244 41.777 42.059 -0.062 0.000 1.065 32 L HN 0.424 nan 8.230 nan 0.000 0.457 33 T N -1.179 113.306 114.554 -0.115 0.000 2.868 33 T HA 0.381 4.737 4.350 0.010 0.000 0.292 33 T C 0.275 174.844 174.700 -0.219 0.000 1.028 33 T CA -0.655 61.361 62.100 -0.139 0.000 1.059 33 T CB 1.603 70.398 68.868 -0.122 0.000 0.991 33 T HN 0.008 nan 8.240 nan 0.000 0.531 34 R N 1.083 121.408 120.500 -0.292 0.000 2.854 34 R HA 0.610 4.956 4.340 0.010 0.000 0.271 34 R C -0.982 175.009 176.300 -0.516 0.000 0.994 34 R CA -0.867 54.937 56.100 -0.493 0.000 0.945 34 R CB 2.316 32.088 30.300 -0.879 0.000 1.194 34 R HN 0.763 nan 8.270 nan 0.000 0.476 35 S N 1.729 117.104 115.700 -0.542 0.000 2.498 35 S HA 0.650 5.127 4.470 0.010 0.000 0.317 35 S C -1.007 173.357 174.600 -0.393 0.000 1.090 35 S CA -0.552 57.433 58.200 -0.359 0.000 1.089 35 S CB 0.576 63.662 63.200 -0.191 0.000 0.997 35 S HN 0.268 nan 8.310 nan 0.000 0.470 36 F N 1.068 120.998 119.950 -0.033 0.000 2.546 36 F HA 0.588 5.121 4.527 0.010 0.000 0.320 36 F C 0.638 176.153 175.800 -0.475 0.000 1.076 36 F CA -1.093 56.722 58.000 -0.308 0.000 0.928 36 F CB 1.936 40.547 39.000 -0.648 0.000 1.189 36 F HN 0.330 nan 8.300 nan 0.000 0.465 37 S N 2.385 117.977 115.700 -0.181 0.000 2.596 37 S HA 0.603 5.079 4.470 0.010 0.000 0.318 37 S C -1.011 173.501 174.600 -0.147 0.000 1.097 37 S CA -0.461 57.632 58.200 -0.177 0.000 1.080 37 S CB 0.179 63.381 63.200 0.004 0.000 0.991 37 S HN 0.275 nan 8.310 nan 0.000 0.471 38 F N 2.228 122.279 119.950 0.167 0.000 2.384 38 F HA 0.457 4.990 4.527 0.010 0.000 0.338 38 F C 1.780 177.667 175.800 0.144 0.000 1.103 38 F CA -0.919 57.172 58.000 0.151 0.000 1.157 38 F CB 0.624 39.674 39.000 0.084 0.000 1.167 38 F HN 0.544 nan 8.300 nan 0.000 0.529 39 R N 1.132 121.843 120.500 0.352 0.000 2.075 39 R HA -0.126 4.220 4.340 0.010 0.000 0.232 39 R C 1.049 177.439 176.300 0.151 0.000 1.126 39 R CA 1.722 57.944 56.100 0.205 0.000 0.963 39 R CB 0.038 30.439 30.300 0.168 0.000 0.858 39 R HN 0.636 nan 8.270 nan 0.000 0.435 40 N N -0.835 117.956 118.700 0.151 0.000 2.510 40 N HA -0.053 4.693 4.740 0.010 0.000 0.186 40 N C 1.625 177.188 175.510 0.088 0.000 1.051 40 N CA 1.187 54.292 53.050 0.092 0.000 0.877 40 N CB 0.260 38.782 38.487 0.059 0.000 1.183 40 N HN 0.210 nan 8.380 nan 0.000 0.443 41 S N 0.812 116.576 115.700 0.107 0.000 2.461 41 S HA 0.044 4.520 4.470 0.010 0.000 0.228 41 S C 0.657 175.322 174.600 0.108 0.000 1.005 41 S CA 0.456 58.708 58.200 0.087 0.000 0.942 41 S CB 0.073 63.300 63.200 0.045 0.000 0.776 41 S HN 0.012 nan 8.310 nan 0.000 0.514 42 K N 0.012 120.503 120.400 0.151 0.000 3.274 42 K HA -0.115 4.211 4.320 0.010 0.000 0.300 42 K C -0.525 176.162 176.600 0.144 0.000 1.230 42 K CA 0.985 57.353 56.287 0.134 0.000 0.884 42 K CB -2.060 30.492 32.500 0.086 0.000 1.242 42 K HN 0.581 nan 8.250 nan 0.000 0.467 43 Q N 0.383 120.313 119.800 0.217 0.000 2.256 43 Q HA 0.401 4.748 4.340 0.010 0.000 0.232 43 Q C 0.866 177.034 176.000 0.279 0.000 0.965 43 Q CA 0.063 56.001 55.803 0.224 0.000 0.908 43 Q CB 1.031 29.877 28.738 0.180 0.000 1.209 43 Q HN 0.365 nan 8.270 nan 0.000 0.489 44 T N -2.037 112.652 114.554 0.225 0.000 2.912 44 T HA 0.624 4.980 4.350 0.010 0.000 0.288 44 T C -1.077 173.835 174.700 0.354 0.000 1.030 44 T CA -0.724 61.466 62.100 0.151 0.000 1.020 44 T CB 1.216 70.134 68.868 0.083 0.000 1.056 44 T HN 0.500 nan 8.240 nan 0.000 0.480 45 Y N 0.774 121.167 120.300 0.156 0.000 2.462 45 Y HA 0.667 5.223 4.550 0.010 0.000 0.346 45 Y C -0.769 175.219 175.900 0.148 0.000 0.976 45 Y CA -0.717 57.598 58.100 0.359 0.000 1.044 45 Y CB 2.279 41.105 38.460 0.610 0.000 1.230 45 Y HN 0.906 nan 8.280 nan 0.000 0.455 46 S N 3.865 119.230 115.700 -0.558 0.000 2.736 46 S HA 0.852 5.328 4.470 0.010 0.000 0.285 46 S C -0.767 173.373 174.600 -0.766 0.000 1.163 46 S CA 0.315 58.157 58.200 -0.597 0.000 1.025 46 S CB 0.592 63.664 63.200 -0.213 0.000 1.030 46 S HN 1.491 nan 8.310 nan 0.000 0.486 47 G N 1.759 110.060 108.800 -0.832 0.000 2.342 47 G HA2 0.393 4.359 3.960 0.010 0.000 0.297 47 G HA3 0.393 4.359 3.960 0.010 0.000 0.297 47 G C -1.714 173.144 174.900 -0.070 0.000 1.313 47 G CA -0.419 44.460 45.100 -0.369 0.000 0.830 47 G HN 0.839 nan 8.290 nan 0.000 0.506 48 V N 2.294 122.251 119.914 0.071 0.000 2.408 48 V HA 0.365 4.491 4.120 0.010 0.000 0.267 48 V C -1.502 174.743 176.094 0.251 0.000 1.047 48 V CA -0.934 61.435 62.300 0.114 0.000 0.937 48 V CB 1.395 33.290 31.823 0.119 0.000 0.999 48 V HN 0.557 nan 8.190 nan 0.000 0.472 49 P HA 0.297 nan 4.420 nan 0.000 0.220 49 P C -0.372 177.223 177.300 0.492 0.000 1.778 49 P CA 0.144 63.429 63.100 0.309 0.000 0.912 49 P CB -0.049 31.571 31.700 -0.133 0.000 1.861 50 I N 1.313 122.130 120.570 0.412 0.000 2.404 50 I HA 0.413 4.589 4.170 0.010 0.000 0.293 50 I C 0.427 176.716 176.117 0.287 0.000 0.992 50 I CA -1.083 60.414 61.300 0.327 0.000 1.149 50 I CB 2.031 40.181 38.000 0.249 0.000 1.315 50 I HN -0.114 nan 8.210 nan 0.000 0.446 51 I N 5.226 125.928 120.570 0.219 0.000 2.436 51 I HA 0.475 4.651 4.170 0.010 0.000 0.289 51 I C 0.303 176.510 176.117 0.149 0.000 1.010 51 I CA -0.727 60.699 61.300 0.211 0.000 1.098 51 I CB 1.929 39.986 38.000 0.096 0.000 1.266 51 I HN 0.585 nan 8.210 nan 0.000 0.434 52 A N 5.006 127.918 122.820 0.154 0.000 2.454 52 A HA 0.638 4.965 4.320 0.010 0.000 0.260 52 A C 0.631 178.278 177.584 0.106 0.000 1.106 52 A CA -0.277 51.821 52.037 0.100 0.000 0.780 52 A CB 0.198 19.244 19.000 0.077 0.000 1.044 52 A HN 0.868 nan 8.150 nan 0.000 0.498 53 A N 3.082 125.956 122.820 0.090 0.000 2.520 53 A HA 0.253 4.579 4.320 0.010 0.000 0.235 53 A C 1.057 178.699 177.584 0.097 0.000 1.065 53 A CA 0.062 52.154 52.037 0.092 0.000 0.764 53 A CB 0.023 19.083 19.000 0.100 0.000 1.002 53 A HN 1.026 nan 8.150 nan 0.000 0.502 54 N N 2.195 120.951 118.700 0.094 0.000 2.482 54 N HA 0.007 4.753 4.740 0.010 0.000 0.220 54 N C -0.305 175.266 175.510 0.101 0.000 1.255 54 N CA 0.231 53.343 53.050 0.103 0.000 0.850 54 N CB -0.385 38.159 38.487 0.095 0.000 1.127 54 N HN 0.657 nan 8.380 nan 0.000 0.475 55 M N 0.921 120.575 119.600 0.091 0.000 2.250 55 M HA 0.034 4.520 4.480 0.010 0.000 0.344 55 M C 1.236 177.545 176.300 0.015 0.000 1.150 55 M CA -0.593 54.737 55.300 0.050 0.000 1.147 55 M CB 0.900 33.541 32.600 0.070 0.000 1.498 55 M HN -0.002 nan 8.290 nan 0.000 0.461 56 D N 0.199 120.525 120.400 -0.123 0.000 2.309 56 D HA -0.152 4.494 4.640 0.010 0.000 0.212 56 D C 1.290 177.456 176.300 -0.223 0.000 0.968 56 D CA 1.748 55.498 54.000 -0.417 0.000 0.882 56 D CB -0.567 39.977 40.800 -0.427 0.000 0.918 56 D HN 0.751 nan 8.370 nan 0.000 0.503 57 T N -3.181 111.305 114.554 -0.114 0.000 3.086 57 T HA 0.305 4.661 4.350 0.010 0.000 0.250 57 T C 1.568 176.303 174.700 0.058 0.000 1.074 57 T CA -0.043 62.046 62.100 -0.018 0.000 0.988 57 T CB 0.472 69.332 68.868 -0.013 0.000 0.988 57 T HN 0.070 nan 8.240 nan 0.000 0.530 58 V N 0.331 120.293 119.914 0.080 0.000 3.029 58 V HA 0.426 4.552 4.120 0.010 0.000 0.230 58 V C 1.985 178.123 176.094 0.072 0.000 1.254 58 V CA 0.461 62.805 62.300 0.072 0.000 1.276 58 V CB -0.300 31.575 31.823 0.085 0.000 1.080 58 V HN 0.497 nan 8.190 nan 0.000 0.495 59 G N 2.961 111.819 108.800 0.096 0.000 3.401 59 G HA2 0.320 4.287 3.960 0.010 0.000 0.251 59 G HA3 0.320 4.287 3.960 0.010 0.000 0.251 59 G C 0.453 175.339 174.900 -0.023 0.000 0.960 59 G CA 0.641 45.770 45.100 0.048 0.000 1.900 59 G HN 0.507 nan 8.290 nan 0.000 0.645 60 T N -2.720 111.827 114.554 -0.011 0.000 2.927 60 T HA 0.440 4.797 4.350 0.010 0.000 0.281 60 T C 1.048 175.602 174.700 -0.242 0.000 0.998 60 T CA -0.719 61.347 62.100 -0.057 0.000 1.019 60 T CB 1.096 70.020 68.868 0.093 0.000 1.061 60 T HN -0.033 nan 8.240 nan 0.000 0.518 61 F N 0.676 120.445 119.950 -0.302 0.000 2.216 61 F HA 0.089 4.623 4.527 0.011 0.000 0.300 61 F C 2.391 178.053 175.800 -0.230 0.000 1.085 61 F CA 0.987 58.593 58.000 -0.657 0.000 1.326 61 F CB -1.028 37.429 39.000 -0.906 0.000 1.027 61 F HN 0.603 nan 8.300 nan 0.000 0.497 62 E N -0.726 119.536 120.200 0.103 0.000 2.106 62 E HA -0.196 4.160 4.350 0.010 0.000 0.192 62 E C 2.102 178.757 176.600 0.093 0.000 0.984 62 E CA 0.914 57.388 56.400 0.123 0.000 0.806 62 E CB -0.429 29.346 29.700 0.124 0.000 0.750 62 E HN 0.215 nan 8.360 nan 0.000 0.458 63 M N 0.685 120.319 119.600 0.057 0.000 2.067 63 M HA -0.091 4.395 4.480 0.010 0.000 0.260 63 M C 2.063 178.395 176.300 0.053 0.000 1.069 63 M CA 1.901 57.224 55.300 0.039 0.000 1.117 63 M CB -0.647 31.965 32.600 0.021 0.000 1.334 63 M HN 0.110 nan 8.290 nan 0.000 0.407 64 A N -0.228 122.612 122.820 0.033 0.000 1.917 64 A HA -0.288 4.038 4.320 0.010 0.000 0.219 64 A C 2.266 179.947 177.584 0.161 0.000 1.182 64 A CA 2.382 54.464 52.037 0.074 0.000 0.633 64 A CB -0.988 18.022 19.000 0.016 0.000 0.819 64 A HN 0.639 nan 8.150 nan 0.000 0.448 65 K N -0.501 120.022 120.400 0.205 0.000 2.103 65 K HA -0.108 4.218 4.320 0.010 0.000 0.207 65 K C 1.732 178.406 176.600 0.123 0.000 1.048 65 K CA 1.738 58.139 56.287 0.189 0.000 0.930 65 K CB -0.222 32.394 32.500 0.193 0.000 0.716 65 K HN 0.269 nan 8.250 nan 0.000 0.444 66 V N 0.953 120.940 119.914 0.122 0.000 2.407 66 V HA -0.182 3.945 4.120 0.010 0.000 0.245 66 V C 2.170 178.405 176.094 0.235 0.000 1.041 66 V CA 1.039 63.425 62.300 0.144 0.000 1.040 66 V CB -0.316 31.575 31.823 0.113 0.000 0.671 66 V HN 0.219 nan 8.190 nan 0.000 0.455 67 L N -0.162 121.175 121.223 0.191 0.000 2.083 67 L HA -0.181 4.165 4.340 0.010 0.000 0.209 67 L C 2.600 179.624 176.870 0.256 0.000 1.083 67 L CA 1.989 56.965 54.840 0.228 0.000 0.752 67 L CB -1.216 40.929 42.059 0.143 0.000 0.899 67 L HN 0.525 nan 8.230 nan 0.000 0.433 68 C N 0.175 119.583 119.300 0.180 0.000 2.391 68 C HA -0.265 4.201 4.460 0.010 0.000 0.276 68 C C 2.821 177.866 174.990 0.093 0.000 1.217 68 C CA 1.287 60.387 59.018 0.137 0.000 1.766 68 C CB -0.763 27.032 27.740 0.093 0.000 2.046 68 C HN 0.501 nan 8.230 nan 0.000 0.475 69 K N -0.759 119.668 120.400 0.045 0.000 2.283 69 K HA -0.061 4.266 4.320 0.010 0.000 0.202 69 K C 1.193 177.636 176.600 -0.261 0.000 1.048 69 K CA 1.408 57.611 56.287 -0.141 0.000 0.948 69 K CB -0.241 32.105 32.500 -0.256 0.000 0.742 69 K HN 0.584 nan 8.250 nan 0.000 0.458 70 F N 0.393 120.362 119.950 0.033 0.000 2.727 70 F HA 0.123 4.657 4.527 0.012 0.000 0.302 70 F C 0.519 176.359 175.800 0.067 0.000 1.097 70 F CA -0.188 57.834 58.000 0.037 0.000 1.330 70 F CB 0.312 39.330 39.000 0.029 0.000 1.084 70 F HN -0.192 nan 8.300 nan 0.000 0.578 71 S N 0.224 116.058 115.700 0.224 0.000 3.476 71 S HA -0.195 4.282 4.470 0.010 0.000 0.309 71 S C 0.209 174.985 174.600 0.294 0.000 1.222 71 S CA 0.010 58.366 58.200 0.261 0.000 0.922 71 S CB -2.003 61.303 63.200 0.177 0.000 1.023 71 S HN 0.137 nan 8.310 nan 0.000 0.591 72 L N 0.031 121.432 121.223 0.297 0.000 2.468 72 L HA 0.734 5.080 4.340 0.010 0.000 0.254 72 L C 0.224 177.295 176.870 0.336 0.000 1.171 72 L CA 0.239 55.256 54.840 0.295 0.000 0.809 72 L CB 0.251 42.447 42.059 0.229 0.000 1.155 72 L HN 0.311 nan 8.230 nan 0.000 0.473 73 F N -0.741 119.315 119.950 0.176 0.000 2.492 73 F HA 0.553 5.086 4.527 0.010 0.000 0.327 73 F C -0.269 175.591 175.800 0.100 0.000 1.079 73 F CA -0.272 57.818 58.000 0.150 0.000 0.967 73 F CB 1.698 40.751 39.000 0.088 0.000 1.169 73 F HN 0.300 nan 8.300 nan 0.000 0.472 74 T N 4.537 119.087 114.554 -0.006 0.000 2.815 74 T HA 0.568 4.924 4.350 0.010 0.000 0.289 74 T C -0.656 174.104 174.700 0.099 0.000 1.000 74 T CA -0.524 61.615 62.100 0.065 0.000 0.958 74 T CB 1.232 70.087 68.868 -0.022 0.000 0.944 74 T HN 0.711 nan 8.240 nan 0.000 0.442 75 A N 3.894 126.850 122.820 0.227 0.000 2.343 75 A HA 0.572 4.898 4.320 0.010 0.000 0.305 75 A C 0.420 178.071 177.584 0.112 0.000 1.308 75 A CA -0.482 51.680 52.037 0.209 0.000 0.949 75 A CB -0.199 18.909 19.000 0.180 0.000 1.148 75 A HN 0.725 nan 8.150 nan 0.000 0.545 76 V N 4.488 124.463 119.914 0.102 0.000 2.637 76 V HA 0.135 4.262 4.120 0.010 0.000 0.296 76 V C 0.927 177.040 176.094 0.032 0.000 1.046 76 V CA -0.232 62.049 62.300 -0.032 0.000 1.066 76 V CB 0.102 31.865 31.823 -0.100 0.000 0.968 76 V HN 1.084 nan 8.190 nan 0.000 0.483 77 H N 3.329 122.375 119.070 -0.039 0.000 2.730 77 H HA 0.207 4.770 4.556 0.011 0.000 0.376 77 H C 0.771 176.044 175.328 -0.091 0.000 1.299 77 H CA -0.382 55.617 56.048 -0.082 0.000 1.447 77 H CB 0.308 29.985 29.762 -0.141 0.000 1.493 77 H HN 0.629 nan 8.280 nan 0.000 0.619 78 K N 0.313 120.708 120.400 -0.008 0.000 2.500 78 K HA 0.073 4.400 4.320 0.010 0.000 0.206 78 K C -0.410 175.950 176.600 -0.401 0.000 1.034 78 K CA -0.163 56.003 56.287 -0.202 0.000 1.179 78 K CB 0.084 32.416 32.500 -0.280 0.000 0.884 78 K HN 0.650 nan 8.250 nan 0.000 0.493 79 H N 0.243 119.435 119.070 0.204 0.000 2.510 79 H HA 0.160 4.722 4.556 0.011 0.000 0.266 79 H C -0.964 174.409 175.328 0.075 0.000 1.146 79 H CA -0.495 55.569 56.048 0.026 0.000 0.993 79 H CB -0.123 29.459 29.762 -0.299 0.000 1.727 79 H HN 0.121 nan 8.280 nan 0.000 0.590 80 Y N 1.579 122.022 120.300 0.238 0.000 2.352 80 Y HA 0.185 4.741 4.550 0.011 0.000 0.326 80 Y C 1.231 177.306 175.900 0.293 0.000 1.166 80 Y CA -0.819 57.401 58.100 0.200 0.000 1.182 80 Y CB 1.151 39.597 38.460 -0.022 0.000 1.216 80 Y HN 0.049 nan 8.280 nan 0.000 0.474 81 S N 1.982 117.955 115.700 0.455 0.000 2.608 81 S HA 0.077 4.553 4.470 0.010 0.000 0.261 81 S C 0.963 175.802 174.600 0.399 0.000 1.314 81 S CA -0.639 57.766 58.200 0.342 0.000 0.992 81 S CB 0.652 64.006 63.200 0.257 0.000 0.935 81 S HN 0.730 nan 8.310 nan 0.000 0.564 82 L N 2.204 123.586 121.223 0.265 0.000 2.056 82 L HA 0.026 4.373 4.340 0.010 0.000 0.207 82 L C 2.337 179.349 176.870 0.236 0.000 1.078 82 L CA 1.567 56.544 54.840 0.227 0.000 0.749 82 L CB -1.027 41.096 42.059 0.108 0.000 0.901 82 L HN 0.687 nan 8.230 nan 0.000 0.433 83 V N -0.207 119.819 119.914 0.186 0.000 2.332 83 V HA -0.362 3.765 4.120 0.010 0.000 0.248 83 V C 2.612 178.799 176.094 0.155 0.000 1.055 83 V CA 2.140 64.527 62.300 0.146 0.000 1.038 83 V CB -0.706 31.188 31.823 0.118 0.000 0.651 83 V HN 0.583 nan 8.190 nan 0.000 0.450 84 Q N -1.690 118.238 119.800 0.213 0.000 2.084 84 Q HA -0.256 4.090 4.340 0.010 0.000 0.202 84 Q C 2.125 178.139 176.000 0.024 0.000 0.978 84 Q CA 2.273 58.172 55.803 0.162 0.000 0.844 84 Q CB -0.260 28.653 28.738 0.292 0.000 0.898 84 Q HN 0.739 nan 8.270 nan 0.000 0.426 85 W N 1.285 122.619 121.300 0.057 0.000 2.358 85 W HA -0.178 4.488 4.660 0.011 0.000 0.303 85 W C 2.323 178.792 176.519 -0.082 0.000 1.208 85 W CA 1.235 58.569 57.345 -0.019 0.000 1.274 85 W CB -0.041 29.485 29.460 0.110 0.000 1.138 85 W HN 0.218 nan 8.180 nan 0.000 0.515 86 Q N -0.274 119.647 119.800 0.202 0.000 2.079 86 Q HA -0.226 4.120 4.340 0.010 0.000 0.200 86 Q C 2.083 178.084 176.000 0.002 0.000 0.974 86 Q CA 1.540 57.399 55.803 0.094 0.000 0.840 86 Q CB -0.523 28.263 28.738 0.079 0.000 0.898 86 Q HN 0.397 nan 8.270 nan 0.000 0.430 87 E N 0.426 120.614 120.200 -0.020 0.000 2.049 87 E HA -0.235 4.121 4.350 0.010 0.000 0.198 87 E C 1.778 178.282 176.600 -0.161 0.000 1.007 87 E CA 1.132 57.488 56.400 -0.073 0.000 0.809 87 E CB -0.129 29.543 29.700 -0.048 0.000 0.749 87 E HN 0.273 nan 8.360 nan 0.000 0.450 88 F N 1.104 120.767 119.950 -0.478 0.000 2.095 88 F HA -0.200 4.334 4.527 0.011 0.000 0.298 88 F C 2.118 177.689 175.800 -0.382 0.000 1.104 88 F CA 1.808 59.415 58.000 -0.655 0.000 1.232 88 F CB -0.567 37.519 39.000 -1.523 0.000 0.987 88 F HN 0.076 nan 8.300 nan 0.000 0.475 89 A N 0.094 122.753 122.820 -0.267 0.000 1.930 89 A HA -0.007 4.319 4.320 0.010 0.000 0.217 89 A C 2.487 179.929 177.584 -0.236 0.000 1.175 89 A CA 1.523 53.427 52.037 -0.222 0.000 0.627 89 A CB -1.773 17.235 19.000 0.014 0.000 0.815 89 A HN 0.512 nan 8.150 nan 0.000 0.443 90 G N -1.256 107.437 108.800 -0.178 0.000 2.422 90 G HA2 -0.165 3.802 3.960 0.010 0.000 0.218 90 G HA3 -0.165 3.802 3.960 0.010 0.000 0.218 90 G C 1.499 176.288 174.900 -0.185 0.000 1.146 90 G CA 0.928 45.942 45.100 -0.143 0.000 0.769 90 G HN 0.458 nan 8.290 nan 0.000 0.547 91 Q N 0.308 119.955 119.800 -0.254 0.000 2.331 91 Q HA 0.076 4.423 4.340 0.010 0.000 0.203 91 Q C 0.467 176.267 176.000 -0.332 0.000 0.944 91 Q CA 0.486 56.138 55.803 -0.253 0.000 0.892 91 Q CB 0.248 28.852 28.738 -0.222 0.000 0.983 91 Q HN 0.485 nan 8.270 nan 0.000 0.482 92 N N 0.807 119.200 118.700 -0.512 0.000 2.679 92 N HA 0.136 4.883 4.740 0.010 0.000 0.302 92 N C -2.182 173.076 175.510 -0.420 0.000 1.941 92 N CA -0.865 51.856 53.050 -0.548 0.000 0.875 92 N CB 1.458 39.356 38.487 -0.980 0.000 1.278 92 N HN 0.036 nan 8.380 nan 0.000 0.490 93 P HA -0.074 nan 4.420 nan 0.000 0.222 93 P C 0.328 177.544 177.300 -0.139 0.000 1.147 93 P CA 1.154 64.147 63.100 -0.178 0.000 0.790 93 P CB 0.431 32.054 31.700 -0.128 0.000 0.780 94 D N -1.146 119.169 120.400 -0.142 0.000 2.328 94 D HA 0.040 4.687 4.640 0.010 0.000 0.226 94 D C 0.548 176.788 176.300 -0.100 0.000 1.066 94 D CA 0.261 54.196 54.000 -0.108 0.000 0.861 94 D CB -0.092 40.651 40.800 -0.096 0.000 0.912 94 D HN 0.214 nan 8.370 nan 0.000 0.521 95 C N 0.468 119.702 119.300 -0.110 0.000 2.881 95 C HA 0.285 4.751 4.460 0.010 0.000 0.290 95 C C 2.130 177.145 174.990 0.042 0.000 1.362 95 C CA -0.355 58.645 59.018 -0.030 0.000 1.757 95 C CB -0.834 26.913 27.740 0.011 0.000 2.265 95 C HN 0.307 nan 8.230 nan 0.000 0.600 96 L N 0.369 121.596 121.223 0.008 0.000 2.477 96 L HA 0.082 4.428 4.340 0.010 0.000 0.220 96 L C 2.531 179.436 176.870 0.057 0.000 1.106 96 L CA 0.768 55.660 54.840 0.087 0.000 0.851 96 L CB -0.349 41.755 42.059 0.075 0.000 0.994 96 L HN 0.421 nan 8.230 nan 0.000 0.462 97 E N 0.211 120.387 120.200 -0.040 0.000 2.106 97 E HA -0.179 4.177 4.350 0.010 0.000 0.192 97 E C 0.452 177.051 176.600 -0.002 0.000 0.984 97 E CA 0.914 57.274 56.400 -0.066 0.000 0.806 97 E CB 0.301 29.831 29.700 -0.283 0.000 0.750 97 E HN 0.466 nan 8.360 nan 0.000 0.458 98 H N 0.015 119.052 119.070 -0.056 0.000 2.412 98 H HA 0.348 4.910 4.556 0.011 0.000 0.239 98 H C -0.789 173.898 175.328 -1.068 0.000 1.388 98 H CA -0.149 55.635 56.048 -0.439 0.000 1.148 98 H CB -0.186 29.535 29.762 -0.068 0.000 1.637 98 H HN 0.066 nan 8.280 nan 0.000 0.542 99 L N 0.548 121.421 121.223 -0.583 0.000 2.381 99 L HA 0.744 5.091 4.340 0.010 0.000 0.268 99 L C -0.024 176.794 176.870 -0.087 0.000 0.997 99 L CA -1.123 53.492 54.840 -0.374 0.000 0.818 99 L CB 2.229 44.343 42.059 0.092 0.000 1.310 99 L HN 0.226 nan 8.230 nan 0.000 0.416 100 A N 1.922 124.809 122.820 0.111 0.000 2.350 100 A HA 0.873 5.199 4.320 0.010 0.000 0.324 100 A C -0.412 177.367 177.584 0.325 0.000 1.118 100 A CA -0.494 51.745 52.037 0.337 0.000 0.783 100 A CB 1.635 20.892 19.000 0.428 0.000 1.236 100 A HN 0.747 nan 8.150 nan 0.000 0.457 101 A N 1.469 124.416 122.820 0.211 0.000 2.309 101 A HA 0.673 4.999 4.320 0.010 0.000 0.298 101 A C 0.329 177.965 177.584 0.087 0.000 1.165 101 A CA -0.231 51.870 52.037 0.107 0.000 0.821 101 A CB 0.268 19.111 19.000 -0.262 0.000 1.102 101 A HN 0.847 nan 8.150 nan 0.000 0.500 102 S N 0.506 116.273 115.700 0.112 0.000 2.593 102 S HA 0.791 5.267 4.470 0.010 0.000 0.297 102 S C -0.099 174.538 174.600 0.061 0.000 1.112 102 S CA -0.488 57.768 58.200 0.094 0.000 1.043 102 S CB 1.489 64.747 63.200 0.096 0.000 1.054 102 S HN 1.026 nan 8.310 nan 0.000 0.516 103 S N 0.339 116.100 115.700 0.101 0.000 2.537 103 S HA 0.698 5.174 4.470 0.010 0.000 0.271 103 S C 0.009 174.694 174.600 0.141 0.000 1.148 103 S CA -0.448 57.824 58.200 0.120 0.000 0.868 103 S CB 0.951 64.281 63.200 0.217 0.000 1.115 103 S HN 0.864 nan 8.310 nan 0.000 0.461 104 G N 0.790 109.624 108.800 0.057 0.000 2.574 104 G HA2 0.414 4.381 3.960 0.010 0.000 0.248 104 G HA3 0.414 4.381 3.960 0.010 0.000 0.248 104 G C 1.022 175.773 174.900 -0.248 0.000 1.422 104 G CA 0.341 45.432 45.100 -0.015 0.000 1.051 104 G HN 1.064 nan 8.290 nan 0.000 0.560 105 T N -2.519 111.793 114.554 -0.403 0.000 3.065 105 T HA 0.292 4.648 4.350 0.010 0.000 0.252 105 T C 1.282 175.734 174.700 -0.413 0.000 1.099 105 T CA 0.504 62.048 62.100 -0.926 0.000 1.063 105 T CB 0.003 68.630 68.868 -0.401 0.000 0.948 105 T HN 0.687 nan 8.240 nan 0.000 0.506 106 G N 1.403 110.125 108.800 -0.130 0.000 2.544 106 G HA2 0.356 4.323 3.960 0.010 0.000 0.242 106 G HA3 0.356 4.323 3.960 0.010 0.000 0.242 106 G C 1.034 175.998 174.900 0.107 0.000 1.247 106 G CA -0.028 45.079 45.100 0.012 0.000 0.840 106 G HN 0.332 nan 8.290 nan 0.000 0.578 107 S N 0.551 116.331 115.700 0.133 0.000 2.399 107 S HA -0.198 4.278 4.470 0.010 0.000 0.231 107 S C 2.440 177.168 174.600 0.214 0.000 1.022 107 S CA 1.441 59.761 58.200 0.198 0.000 0.983 107 S CB -0.389 62.897 63.200 0.143 0.000 0.803 107 S HN 0.694 nan 8.310 nan 0.000 0.480 108 S N 1.942 117.727 115.700 0.141 0.000 2.383 108 S HA -0.153 4.324 4.470 0.010 0.000 0.227 108 S C 1.520 176.185 174.600 0.109 0.000 1.026 108 S CA 1.319 59.588 58.200 0.115 0.000 0.981 108 S CB -0.766 62.487 63.200 0.088 0.000 0.818 108 S HN 0.424 nan 8.310 nan 0.000 0.472 109 D N 0.455 120.921 120.400 0.111 0.000 2.104 109 D HA -0.079 4.567 4.640 0.010 0.000 0.194 109 D C 1.501 177.896 176.300 0.159 0.000 0.994 109 D CA 1.203 55.262 54.000 0.099 0.000 0.830 109 D CB -0.519 40.328 40.800 0.078 0.000 0.959 109 D HN 0.522 nan 8.370 nan 0.000 0.452 110 F N 1.442 121.480 119.950 0.147 0.000 2.146 110 F HA -0.151 4.382 4.527 0.010 0.000 0.298 110 F C 2.252 178.126 175.800 0.123 0.000 1.096 110 F CA 1.603 59.727 58.000 0.206 0.000 1.275 110 F CB -0.176 39.010 39.000 0.311 0.000 1.008 110 F HN -0.130 nan 8.300 nan 0.000 0.480 111 E N 0.390 120.641 120.200 0.084 0.000 2.077 111 E HA -0.270 4.086 4.350 0.010 0.000 0.193 111 E C 1.998 178.540 176.600 -0.098 0.000 0.989 111 E CA 2.005 58.397 56.400 -0.013 0.000 0.800 111 E CB -0.618 29.137 29.700 0.091 0.000 0.746 111 E HN 0.628 nan 8.360 nan 0.000 0.452 112 Q N -0.384 119.383 119.800 -0.056 0.000 2.079 112 Q HA -0.083 4.264 4.340 0.010 0.000 0.200 112 Q C 2.270 178.172 176.000 -0.163 0.000 0.974 112 Q CA 1.374 57.136 55.803 -0.069 0.000 0.840 112 Q CB -0.233 28.496 28.738 -0.015 0.000 0.898 112 Q HN 0.359 nan 8.270 nan 0.000 0.430 113 L N 1.090 122.189 121.223 -0.207 0.000 2.046 113 L HA -0.214 4.132 4.340 0.010 0.000 0.208 113 L C 2.170 178.804 176.870 -0.393 0.000 1.077 113 L CA 1.928 56.588 54.840 -0.301 0.000 0.747 113 L CB -0.346 41.562 42.059 -0.253 0.000 0.896 113 L HN 0.199 nan 8.230 nan 0.000 0.432 114 E N -1.239 118.704 120.200 -0.429 0.000 2.077 114 E HA -0.255 4.101 4.350 0.010 0.000 0.193 114 E C 2.131 178.626 176.600 -0.175 0.000 0.989 114 E CA 1.224 57.452 56.400 -0.287 0.000 0.800 114 E CB -0.088 29.400 29.700 -0.352 0.000 0.746 114 E HN 0.647 nan 8.360 nan 0.000 0.452 115 Q N 0.065 119.766 119.800 -0.164 0.000 2.084 115 Q HA -0.186 4.160 4.340 0.010 0.000 0.202 115 Q C 2.378 178.286 176.000 -0.154 0.000 0.978 115 Q CA 1.417 57.154 55.803 -0.112 0.000 0.844 115 Q CB -0.122 28.572 28.738 -0.073 0.000 0.898 115 Q HN 0.424 nan 8.270 nan 0.000 0.426 116 I N 0.732 121.144 120.570 -0.263 0.000 2.142 116 I HA -0.317 3.859 4.170 0.010 0.000 0.240 116 I C 2.317 178.241 176.117 -0.322 0.000 1.078 116 I CA 1.169 62.229 61.300 -0.399 0.000 1.343 116 I CB -0.335 37.200 38.000 -0.776 0.000 1.046 116 I HN 0.163 nan 8.210 nan 0.000 0.405 117 L N 0.123 121.144 121.223 -0.337 0.000 2.083 117 L HA -0.218 4.128 4.340 0.010 0.000 0.209 117 L C 2.500 179.319 176.870 -0.084 0.000 1.083 117 L CA 1.480 56.166 54.840 -0.257 0.000 0.752 117 L CB -0.704 41.022 42.059 -0.555 0.000 0.899 117 L HN 0.320 nan 8.230 nan 0.000 0.433 118 E N 0.178 120.343 120.200 -0.058 0.000 2.106 118 E HA -0.167 4.189 4.350 0.010 0.000 0.192 118 E C 2.229 178.827 176.600 -0.002 0.000 0.984 118 E CA 1.143 57.547 56.400 0.007 0.000 0.806 118 E CB -0.080 29.626 29.700 0.010 0.000 0.750 118 E HN 0.495 nan 8.360 nan 0.000 0.458 119 A N 0.702 123.504 122.820 -0.029 0.000 2.072 119 A HA 0.058 4.384 4.320 0.010 0.000 0.216 119 A C 1.253 178.837 177.584 -0.001 0.000 1.156 119 A CA 0.405 52.436 52.037 -0.011 0.000 0.701 119 A CB 0.180 19.173 19.000 -0.012 0.000 0.816 119 A HN 0.100 nan 8.150 nan 0.000 0.458 120 I N -0.245 120.316 120.570 -0.015 0.000 2.782 120 I HA 0.207 4.383 4.170 0.010 0.000 0.279 120 I C -2.321 173.806 176.117 0.017 0.000 1.247 120 I CA -1.524 59.783 61.300 0.012 0.000 1.062 120 I CB 1.847 39.867 38.000 0.033 0.000 1.421 120 I HN -0.032 nan 8.210 nan 0.000 0.558 121 P HA -0.103 nan 4.420 nan 0.000 0.225 121 P C 1.154 178.463 177.300 0.014 0.000 1.148 121 P CA 1.067 64.187 63.100 0.033 0.000 0.779 121 P CB 0.251 31.968 31.700 0.029 0.000 0.780 122 Q N -0.933 118.881 119.800 0.024 0.000 2.297 122 Q HA -0.001 4.346 4.340 0.010 0.000 0.204 122 Q C 0.500 176.534 176.000 0.056 0.000 0.962 122 Q CA 0.545 56.365 55.803 0.028 0.000 0.879 122 Q CB -0.732 28.024 28.738 0.031 0.000 0.947 122 Q HN 0.104 nan 8.270 nan 0.000 0.462 123 V N 2.070 122.028 119.914 0.074 0.000 2.415 123 V HA 0.036 4.162 4.120 0.010 0.000 0.267 123 V C 0.778 176.905 176.094 0.055 0.000 1.042 123 V CA 0.465 62.833 62.300 0.113 0.000 1.000 123 V CB 0.795 32.663 31.823 0.074 0.000 1.015 123 V HN 0.241 nan 8.190 nan 0.000 0.478 124 K N 3.795 124.237 120.400 0.070 0.000 2.447 124 K HA 0.273 4.599 4.320 0.010 0.000 0.205 124 K C -0.755 175.699 176.600 -0.245 0.000 1.059 124 K CA -0.033 56.117 56.287 -0.230 0.000 1.065 124 K CB 0.770 33.118 32.500 -0.255 0.000 0.885 124 K HN 0.594 nan 8.250 nan 0.000 0.545 125 Y N 0.410 120.780 120.300 0.118 0.000 2.485 125 Y HA 0.484 5.041 4.550 0.011 0.000 0.345 125 Y C -0.030 175.928 175.900 0.097 0.000 0.998 125 Y CA -1.046 57.133 58.100 0.132 0.000 1.059 125 Y CB 1.691 40.330 38.460 0.297 0.000 1.234 125 Y HN -0.196 nan 8.280 nan 0.000 0.461 126 I N 2.406 123.088 120.570 0.187 0.000 2.498 126 I HA 0.298 4.475 4.170 0.010 0.000 0.290 126 I C -1.113 175.066 176.117 0.104 0.000 1.032 126 I CA -0.682 60.666 61.300 0.080 0.000 1.073 126 I CB 1.723 39.708 38.000 -0.026 0.000 1.251 126 I HN 0.569 nan 8.210 nan 0.000 0.426 127 C N 8.207 127.577 119.300 0.116 0.000 2.225 127 C HA 0.515 4.981 4.460 0.010 0.000 0.323 127 C C -0.062 175.017 174.990 0.149 0.000 1.164 127 C CA -0.528 58.557 59.018 0.112 0.000 1.565 127 C CB -0.921 26.888 27.740 0.115 0.000 2.124 127 C HN 0.618 nan 8.230 nan 0.000 0.461 128 L N 5.556 126.899 121.223 0.199 0.000 2.255 128 L HA 0.451 4.797 4.340 0.010 0.000 0.289 128 L C -0.438 176.650 176.870 0.363 0.000 1.046 128 L CA 0.216 55.265 54.840 0.349 0.000 0.816 128 L CB 0.850 43.156 42.059 0.412 0.000 1.197 128 L HN 0.642 nan 8.230 nan 0.000 0.427 129 D N 3.547 124.085 120.400 0.230 0.000 2.696 129 D HA 0.548 5.194 4.640 0.010 0.000 0.251 129 D C -0.986 175.269 176.300 -0.076 0.000 1.188 129 D CA -0.334 53.695 54.000 0.048 0.000 0.876 129 D CB 2.026 42.854 40.800 0.046 0.000 1.334 129 D HN 0.221 nan 8.370 nan 0.000 0.540 130 V N 0.911 120.649 119.914 -0.294 0.000 3.078 130 V HA 0.860 4.986 4.120 0.010 0.000 0.311 130 V C 1.157 177.110 176.094 -0.236 0.000 1.138 130 V CA -0.252 61.868 62.300 -0.300 0.000 1.007 130 V CB 1.113 32.642 31.823 -0.490 0.000 1.045 130 V HN 0.528 nan 8.190 nan 0.000 0.432 131 A N 1.633 124.371 122.820 -0.137 0.000 1.933 131 A HA 0.007 4.333 4.320 0.010 0.000 0.218 131 A C 1.195 178.733 177.584 -0.075 0.000 1.175 131 A CA 2.110 54.099 52.037 -0.080 0.000 0.628 131 A CB -0.622 18.354 19.000 -0.040 0.000 0.814 131 A HN 1.056 nan 8.150 nan 0.000 0.444 132 N N -0.340 118.301 118.700 -0.098 0.000 2.696 132 N HA 0.359 5.105 4.740 0.010 0.000 0.246 132 N C 0.541 175.995 175.510 -0.093 0.000 1.057 132 N CA 0.248 53.288 53.050 -0.015 0.000 0.867 132 N CB 0.779 39.282 38.487 0.027 0.000 1.141 132 N HN 0.061 nan 8.380 nan 0.000 0.517 133 G N 0.875 109.586 108.800 -0.150 0.000 2.956 133 G HA2 -0.117 3.850 3.960 0.010 0.000 0.207 133 G HA3 -0.117 3.850 3.960 0.010 0.000 0.207 133 G C 0.372 175.243 174.900 -0.048 0.000 1.162 133 G CA 0.370 45.322 45.100 -0.246 0.000 0.796 133 G HN 0.573 nan 8.290 nan 0.000 0.527 134 Y N 0.357 120.679 120.300 0.037 0.000 2.511 134 Y HA 0.256 4.813 4.550 0.010 0.000 0.279 134 Y C 1.881 177.836 175.900 0.091 0.000 1.157 134 Y CA -0.130 58.008 58.100 0.063 0.000 1.300 134 Y CB 0.466 38.942 38.460 0.026 0.000 1.052 134 Y HN 0.162 nan 8.280 nan 0.000 0.529 135 S N 0.917 116.754 115.700 0.229 0.000 2.531 135 S HA -0.045 4.431 4.470 0.010 0.000 0.279 135 S C 1.468 176.198 174.600 0.217 0.000 1.305 135 S CA -0.401 57.924 58.200 0.208 0.000 1.058 135 S CB 0.751 64.076 63.200 0.207 0.000 0.899 135 S HN 0.584 nan 8.310 nan 0.000 0.493 136 E N 3.069 123.368 120.200 0.166 0.000 2.160 136 E HA -0.272 4.085 4.350 0.010 0.000 0.195 136 E C 1.577 178.262 176.600 0.142 0.000 0.991 136 E CA 1.242 57.718 56.400 0.126 0.000 0.810 136 E CB -0.229 29.528 29.700 0.094 0.000 0.742 136 E HN 0.922 nan 8.360 nan 0.000 0.466 137 H N -0.559 118.573 119.070 0.102 0.000 2.353 137 H HA -0.172 4.391 4.556 0.010 0.000 0.300 137 H C 1.885 177.314 175.328 0.168 0.000 1.090 137 H CA 1.716 57.827 56.048 0.105 0.000 1.327 137 H CB -0.234 29.578 29.762 0.084 0.000 1.383 137 H HN 0.309 nan 8.280 nan 0.000 0.508 138 F N 1.142 121.172 119.950 0.133 0.000 2.146 138 F HA -0.154 4.380 4.527 0.011 0.000 0.298 138 F C 2.442 178.294 175.800 0.086 0.000 1.096 138 F CA 1.096 59.162 58.000 0.110 0.000 1.275 138 F CB -0.738 38.319 39.000 0.096 0.000 1.008 138 F HN -0.066 nan 8.300 nan 0.000 0.480 139 V N 0.642 120.550 119.914 -0.011 0.000 2.282 139 V HA -0.349 3.778 4.120 0.010 0.000 0.249 139 V C 2.258 178.255 176.094 -0.161 0.000 1.057 139 V CA 2.474 64.700 62.300 -0.123 0.000 1.032 139 V CB -0.804 31.004 31.823 -0.025 0.000 0.645 139 V HN 0.365 nan 8.190 nan 0.000 0.447 140 E N -0.886 119.244 120.200 -0.117 0.000 2.150 140 E HA -0.196 4.160 4.350 0.010 0.000 0.193 140 E C 1.997 178.492 176.600 -0.175 0.000 0.985 140 E CA 1.292 57.609 56.400 -0.140 0.000 0.814 140 E CB -0.209 29.413 29.700 -0.130 0.000 0.752 140 E HN 0.641 nan 8.360 nan 0.000 0.466 141 F N 1.153 120.898 119.950 -0.342 0.000 2.113 141 F HA -0.199 4.335 4.527 0.011 0.000 0.297 141 F C 2.067 177.687 175.800 -0.300 0.000 1.103 141 F CA 0.958 58.765 58.000 -0.321 0.000 1.248 141 F CB -0.282 38.562 39.000 -0.260 0.000 0.999 141 F HN -0.215 nan 8.300 nan 0.000 0.475 142 V N 1.030 120.704 119.914 -0.399 0.000 2.252 142 V HA -0.380 3.746 4.120 0.010 0.000 0.249 142 V C 2.440 178.341 176.094 -0.322 0.000 1.056 142 V CA 2.437 64.485 62.300 -0.420 0.000 1.022 142 V CB -0.755 30.800 31.823 -0.446 0.000 0.641 142 V HN 0.301 nan 8.190 nan 0.000 0.445 143 K N -0.400 119.843 120.400 -0.261 0.000 2.044 143 K HA -0.232 4.094 4.320 0.010 0.000 0.210 143 K C 1.931 178.395 176.600 -0.228 0.000 1.049 143 K CA 1.916 58.084 56.287 -0.199 0.000 0.927 143 K CB -0.368 32.037 32.500 -0.157 0.000 0.713 143 K HN 0.472 nan 8.250 nan 0.000 0.443 144 D N 0.277 120.493 120.400 -0.307 0.000 2.117 144 D HA -0.111 4.535 4.640 0.010 0.000 0.198 144 D C 1.963 178.049 176.300 -0.357 0.000 0.982 144 D CA 0.844 54.638 54.000 -0.343 0.000 0.828 144 D CB -0.205 40.339 40.800 -0.427 0.000 0.967 144 D HN -0.066 nan 8.370 nan 0.000 0.464 145 V N 1.118 120.772 119.914 -0.433 0.000 2.343 145 V HA -0.232 3.894 4.120 0.010 0.000 0.247 145 V C 2.476 178.543 176.094 -0.045 0.000 1.051 145 V CA 1.425 63.609 62.300 -0.194 0.000 1.036 145 V CB -0.396 31.259 31.823 -0.280 0.000 0.654 145 V HN 0.058 nan 8.190 nan 0.000 0.451 146 R N 1.191 121.625 120.500 -0.110 0.000 2.073 146 R HA -0.151 4.196 4.340 0.010 0.000 0.234 146 R C 2.142 178.406 176.300 -0.059 0.000 1.134 146 R CA 1.795 57.863 56.100 -0.053 0.000 0.952 146 R CB -0.609 29.646 30.300 -0.074 0.000 0.850 146 R HN 0.464 nan 8.270 nan 0.000 0.433 147 K N -0.473 119.860 120.400 -0.112 0.000 2.063 147 K HA -0.169 4.158 4.320 0.010 0.000 0.208 147 K C 2.219 178.718 176.600 -0.169 0.000 1.048 147 K CA 1.677 57.891 56.287 -0.122 0.000 0.928 147 K CB -0.183 32.232 32.500 -0.141 0.000 0.713 147 K HN 0.015 nan 8.250 nan 0.000 0.442 148 R N 0.398 120.745 120.500 -0.256 0.000 2.093 148 R HA -0.015 4.331 4.340 0.010 0.000 0.224 148 R C -0.066 175.804 176.300 -0.716 0.000 1.101 148 R CA 1.229 57.025 56.100 -0.508 0.000 0.979 148 R CB 0.176 30.115 30.300 -0.602 0.000 0.877 148 R HN -0.010 nan 8.270 nan 0.000 0.441 149 F N 1.193 121.103 119.950 -0.067 0.000 2.531 149 F HA 0.413 4.946 4.527 0.011 0.000 0.333 149 F C -1.718 174.102 175.800 0.033 0.000 1.292 149 F CA -2.522 55.435 58.000 -0.071 0.000 1.184 149 F CB 1.963 40.786 39.000 -0.295 0.000 1.426 149 F HN 0.011 nan 8.300 nan 0.000 0.559 150 P HA -0.117 nan 4.420 nan 0.000 0.226 150 P C 0.771 178.141 177.300 0.118 0.000 1.153 150 P CA 1.151 64.310 63.100 0.099 0.000 0.777 150 P CB 0.464 32.191 31.700 0.045 0.000 0.794 151 Q N -1.820 118.082 119.800 0.171 0.000 2.247 151 Q HA 0.112 4.458 4.340 0.010 0.000 0.211 151 Q C -0.146 175.864 176.000 0.017 0.000 0.861 151 Q CA 0.046 55.901 55.803 0.087 0.000 0.949 151 Q CB -0.267 28.500 28.738 0.048 0.000 1.115 151 Q HN 0.413 nan 8.270 nan 0.000 0.507 152 H N -0.552 118.519 119.070 0.001 0.000 2.525 152 H HA 0.273 4.835 4.556 0.010 0.000 0.339 152 H C -0.228 175.011 175.328 -0.149 0.000 1.109 152 H CA 0.054 56.045 56.048 -0.096 0.000 1.352 152 H CB 0.994 30.695 29.762 -0.102 0.000 1.461 152 H HN -0.132 nan 8.280 nan 0.000 0.533 153 T N 4.349 118.756 114.554 -0.246 0.000 2.794 153 T HA 0.315 4.671 4.350 0.010 0.000 0.296 153 T C 0.557 175.150 174.700 -0.178 0.000 0.949 153 T CA -0.295 61.597 62.100 -0.347 0.000 1.101 153 T CB 0.026 68.406 68.868 -0.813 0.000 0.905 153 T HN 0.347 nan 8.240 nan 0.000 0.516 154 I N 4.138 124.629 120.570 -0.132 0.000 2.362 154 I HA 0.335 4.511 4.170 0.010 0.000 0.289 154 I C 0.120 176.185 176.117 -0.086 0.000 0.994 154 I CA -0.567 60.697 61.300 -0.061 0.000 1.158 154 I CB 1.331 39.308 38.000 -0.037 0.000 1.315 154 I HN 0.428 nan 8.210 nan 0.000 0.451 155 M N 5.915 125.480 119.600 -0.059 0.000 2.233 155 M HA 0.653 5.139 4.480 0.010 0.000 0.355 155 M C -0.232 176.088 176.300 0.033 0.000 1.191 155 M CA -0.205 55.053 55.300 -0.070 0.000 1.101 155 M CB 1.601 34.129 32.600 -0.121 0.000 1.592 155 M HN 0.656 nan 8.290 nan 0.000 0.461 156 A N 2.303 125.162 122.820 0.065 0.000 2.427 156 A HA 0.968 5.294 4.320 0.010 0.000 0.298 156 A C -0.498 177.221 177.584 0.225 0.000 1.036 156 A CA -0.416 51.751 52.037 0.216 0.000 0.701 156 A CB 1.613 20.704 19.000 0.152 0.000 1.250 156 A HN 0.945 nan 8.150 nan 0.000 0.412 157 G N 0.763 109.717 108.800 0.256 0.000 2.488 157 G HA2 0.531 4.497 3.960 0.010 0.000 0.301 157 G HA3 0.531 4.497 3.960 0.010 0.000 0.301 157 G C -1.954 172.816 174.900 -0.218 0.000 1.339 157 G CA -0.720 44.403 45.100 0.037 0.000 0.803 157 G HN 0.675 nan 8.290 nan 0.000 0.482 158 N N -0.922 117.657 118.700 -0.202 0.000 2.319 158 N HA 0.788 5.534 4.740 0.010 0.000 0.305 158 N C -0.143 175.326 175.510 -0.069 0.000 1.103 158 N CA -0.329 52.673 53.050 -0.080 0.000 0.815 158 N CB 2.247 40.711 38.487 -0.037 0.000 1.288 158 N HN 0.938 nan 8.380 nan 0.000 0.493 159 V N -1.793 118.086 119.914 -0.057 0.000 3.167 159 V HA 0.729 4.856 4.120 0.010 0.000 0.310 159 V C 0.110 176.212 176.094 0.014 0.000 1.207 159 V CA -0.817 61.437 62.300 -0.077 0.000 1.059 159 V CB 1.688 33.260 31.823 -0.419 0.000 1.079 159 V HN 0.413 nan 8.190 nan 0.000 0.446 160 V N -2.241 117.721 119.914 0.081 0.000 3.337 160 V HA 0.486 4.612 4.120 0.010 0.000 0.307 160 V C 0.416 176.320 176.094 -0.316 0.000 1.505 160 V CA 0.689 62.917 62.300 -0.119 0.000 1.072 160 V CB -0.510 31.224 31.823 -0.149 0.000 0.929 160 V HN 1.324 nan 8.190 nan 0.000 0.455 161 T N -3.758 110.721 114.554 -0.125 0.000 2.906 161 T HA 0.680 5.036 4.350 0.010 0.000 0.295 161 T C 1.141 175.793 174.700 -0.080 0.000 1.075 161 T CA 0.216 62.224 62.100 -0.153 0.000 1.005 161 T CB 1.599 70.428 68.868 -0.064 0.000 1.136 161 T HN 0.272 nan 8.240 nan 0.000 0.498 162 G N 0.852 109.611 108.800 -0.068 0.000 2.418 162 G HA2 -0.194 3.772 3.960 0.010 0.000 0.217 162 G HA3 -0.194 3.772 3.960 0.010 0.000 0.217 162 G C 1.339 176.220 174.900 -0.032 0.000 1.158 162 G CA 1.019 46.089 45.100 -0.050 0.000 0.771 162 G HN 0.939 nan 8.290 nan 0.000 0.545 163 E N 0.265 120.462 120.200 -0.005 0.000 2.118 163 E HA -0.178 4.178 4.350 0.010 0.000 0.195 163 E C 2.194 178.783 176.600 -0.017 0.000 0.992 163 E CA 1.304 57.707 56.400 0.006 0.000 0.804 163 E CB -0.451 29.271 29.700 0.037 0.000 0.741 163 E HN 0.383 nan 8.360 nan 0.000 0.458 164 M N 0.512 120.082 119.600 -0.050 0.000 2.388 164 M HA 0.053 4.539 4.480 0.010 0.000 0.265 164 M C 2.108 178.330 176.300 -0.130 0.000 1.088 164 M CA 0.428 55.642 55.300 -0.143 0.000 1.134 164 M CB -0.021 32.337 32.600 -0.403 0.000 1.384 164 M HN -0.012 nan 8.290 nan 0.000 0.447 165 V N 0.326 120.177 119.914 -0.105 0.000 2.287 165 V HA -0.313 3.814 4.120 0.010 0.000 0.248 165 V C 2.085 178.150 176.094 -0.049 0.000 1.053 165 V CA 2.155 64.410 62.300 -0.075 0.000 1.027 165 V CB -0.775 31.005 31.823 -0.073 0.000 0.646 165 V HN 0.491 nan 8.190 nan 0.000 0.447 166 E N -0.219 119.956 120.200 -0.041 0.000 2.031 166 E HA -0.289 4.067 4.350 0.010 0.000 0.193 166 E C 2.271 178.857 176.600 -0.024 0.000 0.994 166 E CA 1.501 57.885 56.400 -0.026 0.000 0.800 166 E CB -0.191 29.499 29.700 -0.017 0.000 0.752 166 E HN 0.714 nan 8.360 nan 0.000 0.447 167 E N 0.991 121.173 120.200 -0.029 0.000 2.070 167 E HA -0.219 4.137 4.350 0.010 0.000 0.197 167 E C 2.121 178.699 176.600 -0.037 0.000 1.004 167 E CA 1.015 57.398 56.400 -0.028 0.000 0.805 167 E CB -0.053 29.633 29.700 -0.024 0.000 0.744 167 E HN 0.188 nan 8.360 nan 0.000 0.451 168 L N 0.309 121.506 121.223 -0.043 0.000 2.093 168 L HA -0.155 4.191 4.340 0.010 0.000 0.208 168 L C 2.494 179.339 176.870 -0.040 0.000 1.085 168 L CA 0.784 55.595 54.840 -0.048 0.000 0.755 168 L CB -0.272 41.773 42.059 -0.025 0.000 0.904 168 L HN 0.266 nan 8.230 nan 0.000 0.435 169 I N -0.364 120.193 120.570 -0.022 0.000 2.252 169 I HA -0.285 3.892 4.170 0.010 0.000 0.245 169 I C 2.249 178.362 176.117 -0.008 0.000 1.102 169 I CA 1.223 62.520 61.300 -0.005 0.000 1.385 169 I CB -0.115 37.891 38.000 0.009 0.000 1.064 169 I HN 0.189 nan 8.210 nan 0.000 0.414 170 L N -0.349 120.866 121.223 -0.014 0.000 2.376 170 L HA -0.093 4.253 4.340 0.010 0.000 0.219 170 L C 2.107 178.960 176.870 -0.028 0.000 1.133 170 L CA 0.709 55.540 54.840 -0.014 0.000 0.816 170 L CB -0.372 41.679 42.059 -0.012 0.000 0.933 170 L HN 0.134 nan 8.230 nan 0.000 0.449 171 S N -0.609 115.064 115.700 -0.044 0.000 2.593 171 S HA 0.209 4.685 4.470 0.010 0.000 0.217 171 S C 1.421 175.975 174.600 -0.076 0.000 0.966 171 S CA 0.723 58.883 58.200 -0.067 0.000 0.914 171 S CB 0.629 63.776 63.200 -0.089 0.000 0.776 171 S HN 0.644 nan 8.310 nan 0.000 0.523 172 G N 0.737 109.505 108.800 -0.054 0.000 2.260 172 G HA2 -0.046 3.921 3.960 0.010 0.000 0.179 172 G HA3 -0.046 3.921 3.960 0.010 0.000 0.179 172 G C 0.113 174.989 174.900 -0.040 0.000 1.002 172 G CA -0.318 44.754 45.100 -0.047 0.000 0.677 172 G HN 0.708 nan 8.290 nan 0.000 0.486 173 A N 0.516 123.308 122.820 -0.046 0.000 2.388 173 A HA 0.601 4.927 4.320 0.010 0.000 0.257 173 A C 1.028 178.613 177.584 0.001 0.000 1.095 173 A CA 0.661 52.677 52.037 -0.035 0.000 0.791 173 A CB 0.402 19.380 19.000 -0.036 0.000 1.029 173 A HN 0.165 nan 8.150 nan 0.000 0.489 174 D N 0.923 121.319 120.400 -0.008 0.000 2.201 174 D HA 0.097 4.744 4.640 0.010 0.000 0.209 174 D C 0.125 176.480 176.300 0.093 0.000 0.961 174 D CA 1.411 55.440 54.000 0.049 0.000 0.861 174 D CB 0.213 40.979 40.800 -0.057 0.000 0.997 174 D HN 0.554 nan 8.370 nan 0.000 0.486 175 I N 1.881 122.444 120.570 -0.011 0.000 2.466 175 I HA 0.198 4.375 4.170 0.010 0.000 0.289 175 I C -0.737 175.373 176.117 -0.011 0.000 1.026 175 I CA -0.738 60.565 61.300 0.005 0.000 1.078 175 I CB 2.726 40.626 38.000 -0.167 0.000 1.249 175 I HN -0.265 nan 8.210 nan 0.000 0.429 176 I N 5.176 125.758 120.570 0.020 0.000 2.359 176 I HA 0.325 4.502 4.170 0.010 0.000 0.294 176 I C 0.106 176.225 176.117 0.003 0.000 0.987 176 I CA -0.755 60.551 61.300 0.010 0.000 1.225 176 I CB 1.395 39.393 38.000 -0.003 0.000 1.366 176 I HN 0.557 nan 8.210 nan 0.000 0.466 177 K N 5.054 125.456 120.400 0.003 0.000 2.276 177 K HA 0.500 4.826 4.320 0.010 0.000 0.285 177 K C -1.058 175.539 176.600 -0.004 0.000 1.062 177 K CA -0.320 55.966 56.287 -0.003 0.000 0.918 177 K CB 0.950 33.448 32.500 -0.003 0.000 1.055 177 K HN 0.405 nan 8.250 nan 0.000 0.477 178 V N 3.240 123.156 119.914 0.003 0.000 2.384 178 V HA 0.757 4.883 4.120 0.010 0.000 0.287 178 V C 0.034 176.134 176.094 0.011 0.000 1.020 178 V CA -0.349 61.949 62.300 -0.004 0.000 0.850 178 V CB 1.228 33.047 31.823 -0.008 0.000 0.987 178 V HN 0.976 nan 8.190 nan 0.000 0.436 179 G N 5.097 113.904 108.800 0.012 0.000 2.196 179 G HA2 0.212 4.179 3.960 0.010 0.000 0.215 179 G HA3 0.212 4.179 3.960 0.010 0.000 0.215 179 G C -1.447 173.472 174.900 0.032 0.000 1.640 179 G CA -0.845 44.269 45.100 0.024 0.000 0.946 179 G HN 0.574 nan 8.290 nan 0.000 0.710 180 I N 2.478 123.074 120.570 0.044 0.000 2.448 180 I HA 0.538 4.714 4.170 0.010 0.000 0.281 180 I C 1.174 177.311 176.117 0.033 0.000 1.027 180 I CA 0.379 61.705 61.300 0.043 0.000 1.111 180 I CB 1.586 39.623 38.000 0.063 0.000 1.236 180 I HN 1.628 nan 8.210 nan 0.000 0.452 181 G N 6.739 115.551 108.800 0.020 0.000 2.176 181 G HA2 -0.174 3.793 3.960 0.010 0.000 0.253 181 G HA3 -0.174 3.793 3.960 0.010 0.000 0.253 181 G C -1.210 173.698 174.900 0.013 0.000 0.979 181 G CA 0.086 45.194 45.100 0.012 0.000 0.641 181 G HN 0.531 nan 8.290 nan 0.000 0.530 182 P HA 0.201 nan 4.420 nan 0.000 0.245 182 P C 1.309 178.638 177.300 0.048 0.000 1.206 182 P CA 1.138 64.251 63.100 0.022 0.000 0.781 182 P CB -0.032 31.678 31.700 0.017 0.000 0.994 183 G N 0.940 109.770 108.800 0.049 0.000 2.527 183 G HA2 0.185 4.151 3.960 0.010 0.000 0.248 183 G HA3 0.185 4.151 3.960 0.010 0.000 0.248 183 G C 1.214 176.157 174.900 0.071 0.000 1.231 183 G CA 0.187 45.328 45.100 0.070 0.000 0.838 183 G HN 0.163 nan 8.290 nan 0.000 0.570 184 S N -0.290 115.479 115.700 0.116 0.000 2.419 184 S HA -0.167 4.309 4.470 0.010 0.000 0.233 184 S C 1.686 176.338 174.600 0.087 0.000 1.016 184 S CA 1.529 59.805 58.200 0.127 0.000 0.974 184 S CB -0.267 63.056 63.200 0.206 0.000 0.786 184 S HN 1.225 nan 8.310 nan 0.000 0.492 185 V N -1.786 118.144 119.914 0.026 0.000 3.121 185 V HA 0.475 4.601 4.120 0.010 0.000 0.344 185 V C 0.517 176.568 176.094 -0.072 0.000 1.390 185 V CA -1.037 61.215 62.300 -0.080 0.000 1.177 185 V CB -1.183 30.450 31.823 -0.317 0.000 1.163 185 V HN 0.557 nan 8.190 nan 0.000 0.484 186 C N 2.244 121.528 119.300 -0.028 0.000 2.401 186 C HA 0.698 5.164 4.460 0.010 0.000 0.365 186 C C 1.735 176.715 174.990 -0.016 0.000 1.250 186 C CA 0.852 59.857 59.018 -0.022 0.000 2.131 186 C CB 1.200 28.937 27.740 -0.004 0.000 2.445 186 C HN 0.786 nan 8.230 nan 0.000 0.550 187 T N 0.190 114.732 114.554 -0.019 0.000 3.170 187 T HA 0.079 4.435 4.350 0.010 0.000 0.288 187 T C 1.141 175.831 174.700 -0.016 0.000 0.992 187 T CA 0.404 62.494 62.100 -0.017 0.000 0.909 187 T CB -0.224 68.631 68.868 -0.021 0.000 1.133 187 T HN 0.672 nan 8.240 nan 0.000 0.530 188 T N 2.656 117.202 114.554 -0.013 0.000 2.653 188 T HA -0.165 4.191 4.350 0.010 0.000 0.268 188 T C 2.034 176.727 174.700 -0.012 0.000 1.035 188 T CA 1.690 63.783 62.100 -0.012 0.000 1.154 188 T CB -0.218 68.646 68.868 -0.008 0.000 0.862 188 T HN 0.471 nan 8.240 nan 0.000 0.441 189 R N 0.537 121.030 120.500 -0.011 0.000 2.081 189 R HA -0.007 4.339 4.340 0.010 0.000 0.235 189 R C 2.582 178.872 176.300 -0.016 0.000 1.131 189 R CA 0.879 56.970 56.100 -0.014 0.000 0.960 189 R CB -0.081 30.210 30.300 -0.014 0.000 0.856 189 R HN 0.172 nan 8.270 nan 0.000 0.436 190 K N 0.642 121.033 120.400 -0.015 0.000 2.097 190 K HA -0.070 4.256 4.320 0.010 0.000 0.205 190 K C 1.779 178.369 176.600 -0.017 0.000 1.050 190 K CA 1.187 57.464 56.287 -0.016 0.000 0.938 190 K CB 0.081 32.572 32.500 -0.015 0.000 0.718 190 K HN 0.035 nan 8.250 nan 0.000 0.442 191 K N -0.210 120.180 120.400 -0.017 0.000 2.314 191 K HA 0.027 4.353 4.320 0.010 0.000 0.198 191 K C 1.851 178.442 176.600 -0.015 0.000 1.045 191 K CA 1.225 57.502 56.287 -0.017 0.000 0.988 191 K CB 0.310 32.799 32.500 -0.018 0.000 0.783 191 K HN 0.388 nan 8.250 nan 0.000 0.484 192 T N -4.927 109.618 114.554 -0.015 0.000 2.966 192 T HA 0.215 4.571 4.350 0.010 0.000 0.254 192 T C 1.368 176.056 174.700 -0.020 0.000 0.961 192 T CA 0.795 62.886 62.100 -0.016 0.000 0.915 192 T CB 0.552 69.411 68.868 -0.015 0.000 1.186 192 T HN 0.191 nan 8.240 nan 0.000 0.505 193 G N 1.230 110.017 108.800 -0.020 0.000 2.189 193 G HA2 -0.227 3.740 3.960 0.010 0.000 0.267 193 G HA3 -0.227 3.740 3.960 0.010 0.000 0.267 193 G C 0.070 174.954 174.900 -0.026 0.000 0.975 193 G CA 0.251 45.337 45.100 -0.024 0.000 0.644 193 G HN 0.828 nan 8.290 nan 0.000 0.537 194 V N 0.293 120.193 119.914 -0.023 0.000 2.539 194 V HA 0.871 4.997 4.120 0.010 0.000 0.292 194 V C 0.869 176.959 176.094 -0.007 0.000 1.045 194 V CA 0.735 63.021 62.300 -0.024 0.000 0.945 194 V CB 1.282 33.084 31.823 -0.034 0.000 0.993 194 V HN 1.569 nan 8.190 nan 0.000 0.464 195 G N 2.990 111.799 108.800 0.014 0.000 2.324 195 G HA2 0.411 4.377 3.960 0.010 0.000 0.293 195 G HA3 0.411 4.377 3.960 0.010 0.000 0.293 195 G C -2.288 172.685 174.900 0.123 0.000 1.297 195 G CA -0.531 44.599 45.100 0.050 0.000 0.853 195 G HN 0.574 nan 8.290 nan 0.000 0.535 196 Y N 0.062 120.333 120.300 -0.048 0.000 2.436 196 Y HA 0.539 5.096 4.550 0.010 0.000 0.327 196 Y C -2.400 173.452 175.900 -0.080 0.000 1.138 196 Y CA -1.267 56.800 58.100 -0.054 0.000 1.042 196 Y CB 2.771 41.211 38.460 -0.034 0.000 1.302 196 Y HN 0.518 nan 8.280 nan 0.000 0.439 197 P HA 0.020 nan 4.420 nan 0.000 0.264 197 P C 0.008 177.268 177.300 -0.067 0.000 1.193 197 P CA 0.303 63.341 63.100 -0.104 0.000 0.763 197 P CB 1.053 32.651 31.700 -0.169 0.000 0.810 198 Q N 3.383 123.056 119.800 -0.212 0.000 2.167 198 Q HA -0.142 4.205 4.340 0.010 0.000 0.202 198 Q C 1.492 177.282 176.000 -0.349 0.000 0.970 198 Q CA 1.509 57.144 55.803 -0.279 0.000 0.855 198 Q CB -0.787 27.693 28.738 -0.431 0.000 0.911 198 Q HN 0.386 nan 8.270 nan 0.000 0.438 199 L N -0.470 120.459 121.223 -0.491 0.000 2.027 199 L HA -0.055 4.291 4.340 0.010 0.000 0.206 199 L C 2.092 178.903 176.870 -0.098 0.000 1.074 199 L CA 1.884 56.540 54.840 -0.306 0.000 0.745 199 L CB -0.743 41.115 42.059 -0.335 0.000 0.898 199 L HN 0.123 nan 8.230 nan 0.000 0.433 200 S N -0.144 115.517 115.700 -0.066 0.000 2.368 200 S HA -0.179 4.297 4.470 0.010 0.000 0.225 200 S C 2.109 176.782 174.600 0.121 0.000 1.030 200 S CA 1.097 59.328 58.200 0.052 0.000 0.999 200 S CB -0.633 62.613 63.200 0.077 0.000 0.844 200 S HN 0.656 nan 8.310 nan 0.000 0.459 201 A N 1.228 124.129 122.820 0.135 0.000 1.883 201 A HA -0.089 4.237 4.320 0.010 0.000 0.217 201 A C 2.359 179.931 177.584 -0.020 0.000 1.186 201 A CA 1.733 53.776 52.037 0.011 0.000 0.624 201 A CB -1.041 17.956 19.000 -0.004 0.000 0.822 201 A HN 0.342 nan 8.150 nan 0.000 0.444 202 V N -0.061 119.858 119.914 0.008 0.000 2.287 202 V HA -0.358 3.768 4.120 0.010 0.000 0.248 202 V C 2.678 178.796 176.094 0.040 0.000 1.053 202 V CA 2.422 64.743 62.300 0.036 0.000 1.027 202 V CB -0.736 31.145 31.823 0.097 0.000 0.646 202 V HN 0.592 nan 8.190 nan 0.000 0.447 203 M N -0.417 119.223 119.600 0.067 0.000 2.065 203 M HA -0.240 4.246 4.480 0.010 0.000 0.259 203 M C 2.321 178.639 176.300 0.031 0.000 1.069 203 M CA 2.450 57.798 55.300 0.080 0.000 1.110 203 M CB -0.629 32.036 32.600 0.108 0.000 1.328 203 M HN 0.432 nan 8.290 nan 0.000 0.405 204 E N 0.007 120.220 120.200 0.022 0.000 2.058 204 E HA -0.220 4.137 4.350 0.010 0.000 0.194 204 E C 1.937 178.504 176.600 -0.054 0.000 0.997 204 E CA 1.898 58.294 56.400 -0.006 0.000 0.801 204 E CB -0.011 29.684 29.700 -0.008 0.000 0.746 204 E HN 0.565 nan 8.360 nan 0.000 0.450 205 C N 0.308 119.562 119.300 -0.076 0.000 2.457 205 C HA 0.138 4.605 4.460 0.010 0.000 0.278 205 C C 2.851 177.745 174.990 -0.159 0.000 1.309 205 C CA 0.604 59.560 59.018 -0.103 0.000 1.735 205 C CB -0.874 26.811 27.740 -0.092 0.000 1.992 205 C HN 0.641 nan 8.230 nan 0.000 0.493 206 A N 1.014 123.723 122.820 -0.185 0.000 1.902 206 A HA -0.203 4.123 4.320 0.010 0.000 0.217 206 A C 1.758 179.002 177.584 -0.568 0.000 1.181 206 A CA 2.166 53.938 52.037 -0.441 0.000 0.623 206 A CB -0.577 18.284 19.000 -0.232 0.000 0.818 206 A HN 0.517 nan 8.150 nan 0.000 0.443 207 D N 0.091 120.362 120.400 -0.216 0.000 2.117 207 D HA -0.058 4.588 4.640 0.010 0.000 0.197 207 D C 2.260 178.508 176.300 -0.086 0.000 0.987 207 D CA 1.579 55.524 54.000 -0.092 0.000 0.829 207 D CB -0.484 40.307 40.800 -0.015 0.000 0.961 207 D HN 0.418 nan 8.370 nan 0.000 0.460 208 A N 1.012 123.774 122.820 -0.096 0.000 1.877 208 A HA -0.058 4.268 4.320 0.010 0.000 0.216 208 A C 2.312 179.853 177.584 -0.073 0.000 1.186 208 A CA 2.386 54.384 52.037 -0.066 0.000 0.620 208 A CB -0.783 18.180 19.000 -0.062 0.000 0.822 208 A HN 0.241 nan 8.150 nan 0.000 0.443 209 A N -0.762 121.975 122.820 -0.138 0.000 1.898 209 A HA -0.167 4.159 4.320 0.010 0.000 0.216 209 A C 1.911 179.482 177.584 -0.023 0.000 1.181 209 A CA 1.609 53.586 52.037 -0.100 0.000 0.620 209 A CB -1.033 17.885 19.000 -0.136 0.000 0.819 209 A HN 0.763 nan 8.150 nan 0.000 0.442 210 H N -1.166 117.860 119.070 -0.072 0.000 2.457 210 H HA -0.030 4.532 4.556 0.010 0.000 0.294 210 H C 2.280 177.575 175.328 -0.055 0.000 1.064 210 H CA 0.200 56.194 56.048 -0.091 0.000 1.330 210 H CB 0.016 29.742 29.762 -0.061 0.000 1.395 210 H HN 0.553 nan 8.280 nan 0.000 0.541 211 G N 0.546 109.392 108.800 0.076 0.000 2.471 211 G HA2 -0.159 3.807 3.960 0.010 0.000 0.219 211 G HA3 -0.159 3.807 3.960 0.010 0.000 0.219 211 G C 1.292 176.209 174.900 0.029 0.000 1.125 211 G CA 0.399 45.525 45.100 0.043 0.000 0.775 211 G HN 0.282 nan 8.290 nan 0.000 0.548 212 L N -0.840 120.397 121.223 0.023 0.000 2.628 212 L HA 0.271 4.617 4.340 0.010 0.000 0.229 212 L C 0.861 177.746 176.870 0.024 0.000 1.137 212 L CA -0.099 54.754 54.840 0.021 0.000 0.909 212 L CB 0.169 42.238 42.059 0.016 0.000 1.137 212 L HN 0.128 nan 8.230 nan 0.000 0.470 213 K N -0.157 120.251 120.400 0.013 0.000 3.160 213 K HA -0.163 4.163 4.320 0.010 0.000 0.280 213 K C 0.663 177.247 176.600 -0.028 0.000 1.154 213 K CA 0.443 56.722 56.287 -0.014 0.000 0.822 213 K CB -1.890 30.625 32.500 0.025 0.000 1.239 213 K HN 0.528 nan 8.250 nan 0.000 0.489 214 G N -0.469 108.312 108.800 -0.032 0.000 2.568 214 G HA2 0.588 4.554 3.960 0.010 0.000 0.293 214 G HA3 0.588 4.554 3.960 0.010 0.000 0.293 214 G C -0.703 174.046 174.900 -0.252 0.000 1.347 214 G CA -0.467 44.641 45.100 0.013 0.000 1.039 214 G HN 0.270 nan 8.290 nan 0.000 0.523 215 H N -1.950 117.201 119.070 0.134 0.000 2.928 215 H HA 0.589 5.151 4.556 0.010 0.000 0.371 215 H C -0.162 175.217 175.328 0.085 0.000 1.186 215 H CA -0.557 55.562 56.048 0.118 0.000 1.134 215 H CB 2.134 31.935 29.762 0.065 0.000 1.824 215 H HN 0.663 nan 8.280 nan 0.000 0.554 216 I N -0.917 119.783 120.570 0.218 0.000 3.042 216 I HA 0.656 4.832 4.170 0.010 0.000 0.310 216 I C -1.266 174.980 176.117 0.216 0.000 1.117 216 I CA -1.095 60.288 61.300 0.139 0.000 1.003 216 I CB 2.262 40.287 38.000 0.041 0.000 1.228 216 I HN 0.399 nan 8.210 nan 0.000 0.443 217 I N 2.691 123.333 120.570 0.120 0.000 2.406 217 I HA 0.263 4.439 4.170 0.010 0.000 0.290 217 I C 0.120 176.281 176.117 0.074 0.000 0.999 217 I CA -0.455 60.915 61.300 0.116 0.000 1.124 217 I CB 1.967 39.968 38.000 0.001 0.000 1.289 217 I HN 0.649 nan 8.210 nan 0.000 0.441 218 S N 4.465 120.211 115.700 0.078 0.000 2.405 218 S HA 0.119 4.595 4.470 0.010 0.000 0.291 218 S C -0.500 174.141 174.600 0.067 0.000 1.137 218 S CA -0.369 57.875 58.200 0.074 0.000 1.061 218 S CB -0.090 63.170 63.200 0.099 0.000 1.001 218 S HN 0.527 nan 8.310 nan 0.000 0.507 219 D N 3.880 124.317 120.400 0.063 0.000 2.427 219 D HA 0.605 5.251 4.640 0.010 0.000 0.226 219 D C 0.207 176.552 176.300 0.075 0.000 1.076 219 D CA 0.746 54.780 54.000 0.057 0.000 0.849 219 D CB 0.554 41.375 40.800 0.035 0.000 1.052 219 D HN 0.928 nan 8.370 nan 0.000 0.515 220 G N 1.704 110.561 108.800 0.096 0.000 2.650 220 G HA2 0.428 4.395 3.960 0.010 0.000 0.686 220 G HA3 0.428 4.395 3.960 0.010 0.000 0.686 220 G C 0.664 175.669 174.900 0.175 0.000 1.205 220 G CA -0.010 45.158 45.100 0.113 0.000 0.781 220 G HN 1.365 nan 8.290 nan 0.000 0.648 221 G N -1.720 107.184 108.800 0.173 0.000 2.175 221 G HA2 -0.050 3.917 3.960 0.010 0.000 0.244 221 G HA3 -0.050 3.917 3.960 0.010 0.000 0.244 221 G C 0.882 175.972 174.900 0.316 0.000 0.982 221 G CA 0.845 46.083 45.100 0.228 0.000 0.641 221 G HN 1.957 nan 8.290 nan 0.000 0.527 222 C N 2.021 121.438 119.300 0.195 0.000 2.499 222 C HA 0.649 5.115 4.460 0.010 0.000 0.386 222 C C 1.689 176.694 174.990 0.024 0.000 1.293 222 C CA 0.501 59.529 59.018 0.017 0.000 1.884 222 C CB 0.952 28.620 27.740 -0.121 0.000 2.509 222 C HN 0.888 nan 8.230 nan 0.000 0.566 223 S N -0.091 115.615 115.700 0.010 0.000 2.666 223 S HA 0.275 4.752 4.470 0.010 0.000 0.239 223 S C 0.052 174.648 174.600 -0.006 0.000 1.031 223 S CA -0.205 58.005 58.200 0.017 0.000 1.015 223 S CB -0.383 62.844 63.200 0.045 0.000 0.981 223 S HN 0.989 nan 8.310 nan 0.000 0.547 224 C N -1.635 117.644 119.300 -0.035 0.000 3.311 224 C HA 0.696 5.163 4.460 0.010 0.000 0.325 224 C C -2.523 172.434 174.990 -0.055 0.000 1.352 224 C CA -1.459 57.540 59.018 -0.031 0.000 1.308 224 C CB 0.827 28.556 27.740 -0.018 0.000 1.619 224 C HN 0.046 nan 8.230 nan 0.000 0.469 225 P HA 0.057 nan 4.420 nan 0.000 0.218 225 P C 1.706 178.986 177.300 -0.034 0.000 1.148 225 P CA 2.474 65.559 63.100 -0.024 0.000 0.822 225 P CB -0.097 31.606 31.700 0.005 0.000 0.784 226 G N 0.122 108.903 108.800 -0.031 0.000 2.442 226 G HA2 -0.264 3.702 3.960 0.010 0.000 0.219 226 G HA3 -0.264 3.702 3.960 0.010 0.000 0.219 226 G C 1.218 176.049 174.900 -0.114 0.000 1.141 226 G CA 0.965 46.047 45.100 -0.030 0.000 0.763 226 G HN 0.188 nan 8.290 nan 0.000 0.554 227 D N 0.224 120.486 120.400 -0.230 0.000 2.117 227 D HA -0.082 4.564 4.640 0.010 0.000 0.198 227 D C 2.810 178.695 176.300 -0.691 0.000 0.982 227 D CA 0.808 54.448 54.000 -0.600 0.000 0.828 227 D CB -0.481 39.929 40.800 -0.650 0.000 0.967 227 D HN 0.223 nan 8.370 nan 0.000 0.464 228 V N 1.611 121.296 119.914 -0.381 0.000 2.332 228 V HA -0.244 3.883 4.120 0.010 0.000 0.248 228 V C 2.572 178.558 176.094 -0.180 0.000 1.055 228 V CA 1.839 63.949 62.300 -0.316 0.000 1.038 228 V CB -0.901 30.836 31.823 -0.144 0.000 0.651 228 V HN 0.178 nan 8.190 nan 0.000 0.450 229 A N -0.188 122.629 122.820 -0.005 0.000 1.902 229 A HA -0.236 4.090 4.320 0.010 0.000 0.217 229 A C 2.305 179.984 177.584 0.157 0.000 1.181 229 A CA 1.997 54.129 52.037 0.159 0.000 0.623 229 A CB -0.436 18.639 19.000 0.124 0.000 0.818 229 A HN 0.555 nan 8.150 nan 0.000 0.443 230 K N -0.259 120.181 120.400 0.066 0.000 2.057 230 K HA -0.053 4.273 4.320 0.010 0.000 0.207 230 K C 2.323 179.104 176.600 0.303 0.000 1.049 230 K CA 1.111 57.547 56.287 0.248 0.000 0.931 230 K CB -0.337 32.262 32.500 0.164 0.000 0.714 230 K HN 0.442 nan 8.250 nan 0.000 0.440 231 A N 1.020 123.868 122.820 0.047 0.000 1.877 231 A HA -0.165 4.162 4.320 0.010 0.000 0.216 231 A C 1.935 179.605 177.584 0.143 0.000 1.186 231 A CA 1.400 53.517 52.037 0.134 0.000 0.620 231 A CB -0.749 18.198 19.000 -0.089 0.000 0.822 231 A HN 0.176 nan 8.150 nan 0.000 0.443 232 F N 0.432 120.467 119.950 0.141 0.000 2.171 232 F HA -0.044 4.490 4.527 0.011 0.000 0.300 232 F C 2.646 178.528 175.800 0.136 0.000 1.090 232 F CA 0.850 58.925 58.000 0.126 0.000 1.293 232 F CB -1.117 37.931 39.000 0.079 0.000 1.013 232 F HN 0.269 nan 8.300 nan 0.000 0.486 233 G N -0.927 108.069 108.800 0.327 0.000 2.443 233 G HA2 -0.073 3.894 3.960 0.010 0.000 0.219 233 G HA3 -0.073 3.894 3.960 0.010 0.000 0.219 233 G C 1.746 176.759 174.900 0.189 0.000 1.131 233 G CA 0.638 45.839 45.100 0.169 0.000 0.775 233 G HN 0.441 nan 8.290 nan 0.000 0.547 234 A N -0.565 122.499 122.820 0.406 0.000 2.238 234 A HA 0.477 4.803 4.320 0.010 0.000 0.208 234 A C 1.914 179.664 177.584 0.276 0.000 1.177 234 A CA 1.408 53.702 52.037 0.429 0.000 0.804 234 A CB -0.272 18.999 19.000 0.451 0.000 0.823 234 A HN 1.499 nan 8.150 nan 0.000 0.482 235 G N -2.388 106.573 108.800 0.269 0.000 2.205 235 G HA2 0.182 4.149 3.960 0.010 0.000 0.180 235 G HA3 0.182 4.149 3.960 0.010 0.000 0.180 235 G C 0.395 175.484 174.900 0.316 0.000 1.004 235 G CA -0.024 45.247 45.100 0.285 0.000 0.670 235 G HN 1.474 nan 8.290 nan 0.000 0.496 236 A N 0.652 123.635 122.820 0.272 0.000 2.546 236 A HA 0.481 4.807 4.320 0.010 0.000 0.243 236 A C 1.245 179.051 177.584 0.370 0.000 1.063 236 A CA 1.037 53.223 52.037 0.248 0.000 0.757 236 A CB 0.237 19.317 19.000 0.133 0.000 0.991 236 A HN 0.258 nan 8.150 nan 0.000 0.503 237 D N 1.115 121.699 120.400 0.306 0.000 2.137 237 D HA 0.052 4.699 4.640 0.010 0.000 0.202 237 D C -0.199 176.150 176.300 0.081 0.000 0.970 237 D CA 1.495 55.598 54.000 0.172 0.000 0.837 237 D CB 0.054 40.770 40.800 -0.140 0.000 0.981 237 D HN 0.549 nan 8.370 nan 0.000 0.475 238 F N -0.204 119.909 119.950 0.272 0.000 2.593 238 F HA 0.435 4.968 4.527 0.010 0.000 0.320 238 F C -0.056 175.754 175.800 0.016 0.000 1.060 238 F CA -1.123 57.014 58.000 0.229 0.000 0.940 238 F CB 1.934 40.937 39.000 0.005 0.000 1.268 238 F HN -0.437 nan 8.300 nan 0.000 0.475 239 V N 2.921 122.905 119.914 0.117 0.000 2.531 239 V HA 0.420 4.547 4.120 0.010 0.000 0.301 239 V C -0.501 175.613 176.094 0.033 0.000 1.034 239 V CA -0.751 61.491 62.300 -0.096 0.000 0.865 239 V CB 1.845 33.397 31.823 -0.451 0.000 0.995 239 V HN 0.810 nan 8.190 nan 0.000 0.424 240 M N 6.180 125.799 119.600 0.031 0.000 2.238 240 M HA 0.664 5.150 4.480 0.010 0.000 0.350 240 M C -1.790 174.537 176.300 0.045 0.000 1.138 240 M CA -0.381 54.947 55.300 0.046 0.000 1.040 240 M CB 1.095 33.717 32.600 0.037 0.000 1.639 240 M HN 0.546 nan 8.290 nan 0.000 0.451 241 L N 4.718 125.972 121.223 0.052 0.000 2.381 241 L HA 0.578 4.924 4.340 0.010 0.000 0.274 241 L C 0.483 177.388 176.870 0.059 0.000 0.988 241 L CA -0.603 54.264 54.840 0.044 0.000 0.824 241 L CB 1.787 43.858 42.059 0.020 0.000 1.263 241 L HN 0.977 nan 8.230 nan 0.000 0.410 242 G N 1.376 110.228 108.800 0.086 0.000 2.651 242 G HA2 0.113 4.080 3.960 0.010 0.000 0.226 242 G HA3 0.113 4.080 3.960 0.010 0.000 0.226 242 G C 1.237 176.105 174.900 -0.052 0.000 1.542 242 G CA 0.706 45.886 45.100 0.134 0.000 0.868 242 G HN 0.743 nan 8.290 nan 0.000 0.588 243 G N 0.990 109.790 108.800 0.001 0.000 2.505 243 G HA2 -0.287 3.679 3.960 0.010 0.000 0.220 243 G HA3 -0.287 3.679 3.960 0.010 0.000 0.220 243 G C 1.895 176.660 174.900 -0.225 0.000 1.145 243 G CA 1.289 46.242 45.100 -0.243 0.000 0.761 243 G HN 0.372 nan 8.290 nan 0.000 0.571 244 M N -0.316 119.235 119.600 -0.080 0.000 2.358 244 M HA 0.102 4.588 4.480 0.010 0.000 0.264 244 M C 1.995 178.309 176.300 0.023 0.000 1.064 244 M CA 0.979 56.260 55.300 -0.032 0.000 1.093 244 M CB -0.086 32.507 32.600 -0.011 0.000 1.401 244 M HN 0.168 nan 8.290 nan 0.000 0.440 245 L N -1.233 119.972 121.223 -0.030 0.000 2.664 245 L HA 0.320 4.666 4.340 0.010 0.000 0.233 245 L C 1.036 177.951 176.870 0.075 0.000 1.113 245 L CA -0.710 54.157 54.840 0.046 0.000 0.896 245 L CB -0.173 41.872 42.059 -0.023 0.000 1.163 245 L HN 0.057 nan 8.230 nan 0.000 0.497 246 A N 0.030 122.692 122.820 -0.263 0.000 2.386 246 A HA 0.487 4.814 4.320 0.010 0.000 0.248 246 A C 1.339 178.745 177.584 -0.297 0.000 1.082 246 A CA 0.669 52.446 52.037 -0.432 0.000 0.789 246 A CB 0.109 18.322 19.000 -1.311 0.000 1.025 246 A HN 0.481 nan 8.150 nan 0.000 0.490 247 G N 0.171 108.864 108.800 -0.178 0.000 2.157 247 G HA2 -0.168 3.798 3.960 0.010 0.000 0.248 247 G HA3 -0.168 3.798 3.960 0.010 0.000 0.248 247 G C 0.223 174.969 174.900 -0.257 0.000 0.979 247 G CA 0.421 45.424 45.100 -0.160 0.000 0.650 247 G HN 1.018 nan 8.290 nan 0.000 0.529 248 H N 0.059 119.106 119.070 -0.037 0.000 2.523 248 H HA 0.487 5.050 4.556 0.012 0.000 0.345 248 H C 1.628 177.043 175.328 0.145 0.000 1.261 248 H CA 0.126 56.123 56.048 -0.084 0.000 1.343 248 H CB 1.296 31.012 29.762 -0.078 0.000 1.650 248 H HN 0.106 nan 8.280 nan 0.000 0.591 249 S N 0.700 116.576 115.700 0.293 0.000 2.383 249 S HA -0.157 4.319 4.470 0.010 0.000 0.229 249 S C 1.529 176.275 174.600 0.243 0.000 1.030 249 S CA 1.515 59.938 58.200 0.372 0.000 1.002 249 S CB -0.087 63.287 63.200 0.289 0.000 0.829 249 S HN 0.562 nan 8.310 nan 0.000 0.467 250 E N 1.373 121.687 120.200 0.190 0.000 2.435 250 E HA 0.156 4.512 4.350 0.010 0.000 0.195 250 E C 0.454 177.133 176.600 0.131 0.000 1.029 250 E CA -0.009 56.473 56.400 0.136 0.000 0.865 250 E CB 0.071 29.823 29.700 0.088 0.000 0.833 250 E HN 0.254 nan 8.360 nan 0.000 0.510 251 S N 0.323 116.117 115.700 0.157 0.000 2.593 251 S HA 0.422 4.898 4.470 0.010 0.000 0.269 251 S C 0.707 175.381 174.600 0.123 0.000 1.334 251 S CA -0.306 57.968 58.200 0.124 0.000 1.015 251 S CB 1.124 64.391 63.200 0.111 0.000 0.912 251 S HN 0.317 nan 8.310 nan 0.000 0.541 252 G N -0.284 108.576 108.800 0.099 0.000 2.535 252 G HA2 0.580 4.547 3.960 0.010 0.000 0.282 252 G HA3 0.580 4.547 3.960 0.010 0.000 0.282 252 G C 0.282 175.239 174.900 0.095 0.000 1.350 252 G CA -0.188 44.968 45.100 0.092 0.000 1.039 252 G HN 1.390 nan 8.290 nan 0.000 0.509 253 G N -1.471 107.392 108.800 0.105 0.000 2.895 253 G HA2 0.069 4.035 3.960 0.010 0.000 0.686 253 G HA3 0.069 4.035 3.960 0.010 0.000 0.686 253 G C -0.267 174.709 174.900 0.127 0.000 1.108 253 G CA 0.172 45.360 45.100 0.147 0.000 0.761 253 G HN 0.841 nan 8.290 nan 0.000 0.611 254 E N 0.033 120.307 120.200 0.122 0.000 2.413 254 E HA 0.331 4.687 4.350 0.010 0.000 0.263 254 E C 0.608 177.251 176.600 0.071 0.000 1.015 254 E CA -0.544 55.903 56.400 0.077 0.000 0.916 254 E CB 0.560 30.293 29.700 0.056 0.000 0.947 254 E HN 0.829 nan 8.360 nan 0.000 0.440 255 L N 6.045 127.285 121.223 0.029 0.000 2.281 255 L HA 0.373 4.720 4.340 0.010 0.000 0.285 255 L C -1.022 175.851 176.870 0.005 0.000 1.074 255 L CA 0.220 55.051 54.840 -0.014 0.000 0.817 255 L CB 0.529 42.520 42.059 -0.114 0.000 1.168 255 L HN 0.521 nan 8.230 nan 0.000 0.434 256 I N 4.992 125.593 120.570 0.052 0.000 2.410 256 I HA 0.318 4.495 4.170 0.010 0.000 0.286 256 I C -0.464 175.727 176.117 0.124 0.000 1.009 256 I CA -0.455 60.894 61.300 0.082 0.000 1.111 256 I CB 1.724 39.783 38.000 0.099 0.000 1.262 256 I HN 0.598 nan 8.210 nan 0.000 0.443 257 E N 8.169 128.407 120.200 0.063 0.000 2.081 257 E HA 0.487 4.843 4.350 0.010 0.000 0.276 257 E C -0.852 175.801 176.600 0.088 0.000 0.950 257 E CA -0.690 55.747 56.400 0.061 0.000 0.776 257 E CB 0.796 30.493 29.700 -0.004 0.000 1.094 257 E HN 0.593 nan 8.360 nan 0.000 0.402 258 R N 3.176 123.769 120.500 0.154 0.000 2.626 258 R HA 0.339 4.686 4.340 0.010 0.000 0.274 258 R C -1.043 175.343 176.300 0.142 0.000 1.031 258 R CA -0.795 55.379 56.100 0.123 0.000 0.898 258 R CB 0.924 31.282 30.300 0.096 0.000 1.222 258 R HN 0.304 nan 8.270 nan 0.000 0.455 259 D N 1.680 122.129 120.400 0.082 0.000 2.708 259 D HA -0.179 4.467 4.640 0.010 0.000 0.236 259 D C 0.909 177.249 176.300 0.066 0.000 1.146 259 D CA 2.163 56.205 54.000 0.070 0.000 0.662 259 D CB -1.094 39.755 40.800 0.082 0.000 1.059 259 D HN 1.151 nan 8.370 nan 0.000 0.428 260 G N -0.589 108.239 108.800 0.048 0.000 2.168 260 G HA2 -0.372 3.594 3.960 0.010 0.000 0.257 260 G HA3 -0.372 3.594 3.960 0.010 0.000 0.257 260 G C 0.274 175.176 174.900 0.003 0.000 0.997 260 G CA 1.071 46.184 45.100 0.023 0.000 0.708 260 G HN 0.528 nan 8.290 nan 0.000 0.520 261 K N -0.569 119.835 120.400 0.007 0.000 2.395 261 K HA 0.591 4.917 4.320 0.010 0.000 0.247 261 K C -0.265 176.219 176.600 -0.194 0.000 0.973 261 K CA -0.933 55.282 56.287 -0.121 0.000 0.828 261 K CB 1.860 34.254 32.500 -0.175 0.000 1.272 261 K HN 0.084 nan 8.250 nan 0.000 0.439 262 K N 1.822 122.027 120.400 -0.325 0.000 2.182 262 K HA 0.419 4.746 4.320 0.010 0.000 0.262 262 K C -1.238 175.116 176.600 -0.410 0.000 0.957 262 K CA -0.614 55.525 56.287 -0.246 0.000 0.842 262 K CB 1.076 33.465 32.500 -0.184 0.000 1.099 262 K HN 0.409 nan 8.250 nan 0.000 0.438 263 Y N 0.355 120.676 120.300 0.035 0.000 2.609 263 Y HA 0.432 4.984 4.550 0.004 0.000 0.342 263 Y C -0.247 175.695 175.900 0.069 0.000 1.058 263 Y CA -1.099 57.045 58.100 0.074 0.000 1.055 263 Y CB 2.046 40.538 38.460 0.054 0.000 1.292 263 Y HN 0.182 nan 8.280 nan 0.000 0.476 264 K N 1.851 122.419 120.400 0.279 0.000 2.397 264 K HA 0.491 4.818 4.320 0.010 0.000 0.253 264 K C -1.277 175.449 176.600 0.210 0.000 0.932 264 K CA -0.772 55.639 56.287 0.206 0.000 0.795 264 K CB 2.221 34.843 32.500 0.203 0.000 1.159 264 K HN 0.547 nan 8.250 nan 0.000 0.424 265 L N 2.824 124.164 121.223 0.195 0.000 2.485 265 L HA 0.179 4.525 4.340 0.010 0.000 0.275 265 L C -0.293 176.751 176.870 0.290 0.000 1.207 265 L CA 0.265 55.247 54.840 0.236 0.000 0.855 265 L CB -0.011 42.202 42.059 0.257 0.000 1.114 265 L HN 0.477 nan 8.230 nan 0.000 0.485 266 F N 4.385 124.389 119.950 0.089 0.000 2.588 266 F HA 0.532 5.064 4.527 0.007 0.000 0.318 266 F C -1.085 174.720 175.800 0.008 0.000 1.155 266 F CA -0.946 57.018 58.000 -0.060 0.000 0.967 266 F CB 1.177 40.160 39.000 -0.030 0.000 1.236 266 F HN 0.296 nan 8.300 nan 0.000 0.455 267 Y N 2.518 122.551 120.300 -0.446 0.000 2.597 267 Y HA 0.824 5.380 4.550 0.009 0.000 0.340 267 Y C -0.089 175.537 175.900 -0.457 0.000 1.097 267 Y CA -1.974 55.884 58.100 -0.404 0.000 1.037 267 Y CB 0.711 39.061 38.460 -0.183 0.000 1.305 267 Y HN 0.854 nan 8.280 nan 0.000 0.463 268 G N 2.159 110.870 108.800 -0.149 0.000 2.491 268 G HA2 0.274 4.240 3.960 0.010 0.000 0.242 268 G HA3 0.274 4.240 3.960 0.010 0.000 0.242 268 G C 0.413 175.337 174.900 0.039 0.000 1.266 268 G CA -0.754 44.274 45.100 -0.120 0.000 0.844 268 G HN 0.712 nan 8.290 nan 0.000 0.571 269 M N 1.551 121.161 119.600 0.016 0.000 2.549 269 M HA 0.003 4.489 4.480 0.010 0.000 0.260 269 M C 2.196 178.535 176.300 0.066 0.000 1.076 269 M CA 0.761 56.110 55.300 0.082 0.000 1.090 269 M CB -0.508 32.126 32.600 0.056 0.000 1.418 269 M HN 0.469 nan 8.290 nan 0.000 0.486 270 S N 0.516 116.231 115.700 0.025 0.000 2.572 270 S HA 0.090 4.567 4.470 0.010 0.000 0.228 270 S C 0.758 175.351 174.600 -0.013 0.000 0.963 270 S CA -0.271 57.931 58.200 0.003 0.000 0.939 270 S CB 0.043 63.236 63.200 -0.011 0.000 0.804 270 S HN 0.564 nan 8.310 nan 0.000 0.480 271 S N 0.380 116.079 115.700 -0.002 0.000 2.614 271 S HA 0.285 4.761 4.470 0.010 0.000 0.265 271 S C 0.927 175.483 174.600 -0.074 0.000 1.303 271 S CA -0.480 57.699 58.200 -0.035 0.000 1.000 271 S CB 0.814 64.001 63.200 -0.022 0.000 0.935 271 S HN 0.484 nan 8.310 nan 0.000 0.551 272 E N 0.366 120.509 120.200 -0.096 0.000 2.110 272 E HA -0.215 4.141 4.350 0.010 0.000 0.193 272 E C 1.935 178.428 176.600 -0.178 0.000 0.988 272 E CA 1.232 57.561 56.400 -0.119 0.000 0.804 272 E CB -0.188 29.448 29.700 -0.106 0.000 0.745 272 E HN 0.800 nan 8.360 nan 0.000 0.458 273 M N 0.203 119.658 119.600 -0.243 0.000 2.080 273 M HA -0.192 4.294 4.480 0.010 0.000 0.260 273 M C 2.175 178.182 176.300 -0.488 0.000 1.068 273 M CA 2.079 57.126 55.300 -0.421 0.000 1.109 273 M CB -0.096 32.129 32.600 -0.626 0.000 1.342 273 M HN 0.196 nan 8.290 nan 0.000 0.405 274 A N 0.241 122.847 122.820 -0.357 0.000 1.898 274 A HA -0.144 4.183 4.320 0.010 0.000 0.216 274 A C 2.079 179.608 177.584 -0.091 0.000 1.181 274 A CA 1.836 53.790 52.037 -0.138 0.000 0.620 274 A CB -0.649 18.441 19.000 0.149 0.000 0.819 274 A HN 0.654 nan 8.150 nan 0.000 0.442 275 M N -0.968 118.580 119.600 -0.086 0.000 2.254 275 M HA -0.093 4.394 4.480 0.010 0.000 0.265 275 M C 2.068 178.300 176.300 -0.113 0.000 1.066 275 M CA 1.294 56.559 55.300 -0.058 0.000 1.123 275 M CB -0.253 32.309 32.600 -0.062 0.000 1.388 275 M HN 0.328 nan 8.290 nan 0.000 0.425 276 K N 0.470 120.767 120.400 -0.171 0.000 2.063 276 K HA -0.154 4.172 4.320 0.010 0.000 0.208 276 K C 1.977 178.425 176.600 -0.253 0.000 1.048 276 K CA 1.318 57.493 56.287 -0.187 0.000 0.928 276 K CB -0.103 32.280 32.500 -0.194 0.000 0.713 276 K HN 0.260 nan 8.250 nan 0.000 0.442 277 K N -0.469 119.684 120.400 -0.412 0.000 2.057 277 K HA -0.157 4.170 4.320 0.010 0.000 0.207 277 K C 1.399 177.608 176.600 -0.652 0.000 1.049 277 K CA 1.607 57.492 56.287 -0.671 0.000 0.931 277 K CB 0.040 31.832 32.500 -1.179 0.000 0.714 277 K HN 0.205 nan 8.250 nan 0.000 0.440 278 Y N -1.802 118.409 120.300 -0.148 0.000 2.432 278 Y HA 0.361 4.917 4.550 0.010 0.000 0.252 278 Y C 0.571 176.448 175.900 -0.039 0.000 1.097 278 Y CA -0.436 57.594 58.100 -0.118 0.000 1.250 278 Y CB 0.574 38.915 38.460 -0.198 0.000 1.245 278 Y HN -0.066 nan 8.280 nan 0.000 0.522 279 A N -0.252 122.611 122.820 0.072 0.000 2.637 279 A HA 0.720 5.046 4.320 0.010 0.000 0.258 279 A C 1.275 178.856 177.584 -0.005 0.000 1.250 279 A CA -0.149 51.913 52.037 0.042 0.000 0.931 279 A CB -0.245 18.768 19.000 0.022 0.000 1.488 279 A HN 0.190 nan 8.150 nan 0.000 0.464 280 G N -0.947 107.846 108.800 -0.012 0.000 3.496 280 G HA2 0.548 4.514 3.960 0.010 0.000 0.273 280 G HA3 0.548 4.514 3.960 0.010 0.000 0.273 280 G C 0.799 175.670 174.900 -0.048 0.000 1.279 280 G CA 0.910 45.995 45.100 -0.026 0.000 1.041 280 G HN 2.097 nan 8.290 nan 0.000 0.539 281 G N -1.004 107.757 108.800 -0.066 0.000 2.587 281 G HA2 -0.088 3.878 3.960 0.010 0.000 0.212 281 G HA3 -0.088 3.878 3.960 0.010 0.000 0.212 281 G C -0.471 174.377 174.900 -0.087 0.000 1.327 281 G CA -0.408 44.643 45.100 -0.082 0.000 0.898 281 G HN 0.785 nan 8.290 nan 0.000 0.551 282 V N 1.527 121.380 119.914 -0.101 0.000 2.406 282 V HA 0.611 4.737 4.120 0.010 0.000 0.272 282 V C 1.236 177.230 176.094 -0.165 0.000 1.043 282 V CA 0.170 62.391 62.300 -0.131 0.000 0.915 282 V CB 0.592 32.342 31.823 -0.122 0.000 0.988 282 V HN 1.935 nan 8.190 nan 0.000 0.466 283 A N 3.636 126.304 122.820 -0.253 0.000 2.462 283 A HA 0.200 4.526 4.320 0.010 0.000 0.243 283 A C 1.451 178.810 177.584 -0.375 0.000 1.076 283 A CA -0.062 51.772 52.037 -0.339 0.000 0.773 283 A CB 0.214 18.870 19.000 -0.573 0.000 1.010 283 A HN 0.934 nan 8.150 nan 0.000 0.493 284 E N 1.305 121.394 120.200 -0.185 0.000 2.187 284 E HA -0.261 4.095 4.350 0.010 0.000 0.199 284 E C 1.184 177.749 176.600 -0.058 0.000 1.004 284 E CA 2.404 58.759 56.400 -0.075 0.000 0.813 284 E CB -0.204 29.511 29.700 0.026 0.000 0.736 284 E HN 0.944 nan 8.360 nan 0.000 0.468 285 Y N -0.588 119.701 120.300 -0.017 0.000 2.482 285 Y HA 0.354 4.910 4.550 0.011 0.000 0.270 285 Y C 0.736 176.625 175.900 -0.018 0.000 1.152 285 Y CA -0.433 57.657 58.100 -0.017 0.000 1.292 285 Y CB -0.103 38.346 38.460 -0.017 0.000 1.070 285 Y HN -0.240 nan 8.280 nan 0.000 0.528 286 R N 1.325 121.558 120.500 -0.444 0.000 2.536 286 R HA 0.745 5.092 4.340 0.010 0.000 0.279 286 R C -0.684 175.531 176.300 -0.142 0.000 1.001 286 R CA -0.333 55.608 56.100 -0.265 0.000 1.027 286 R CB 1.266 31.341 30.300 -0.374 0.000 1.096 286 R HN 0.296 nan 8.270 nan 0.000 0.502 287 A N 0.904 123.675 122.820 -0.081 0.000 2.356 287 A HA 0.458 4.784 4.320 0.010 0.000 0.323 287 A C -0.263 177.282 177.584 -0.065 0.000 1.119 287 A CA -0.779 51.219 52.037 -0.064 0.000 0.790 287 A CB 1.347 20.325 19.000 -0.037 0.000 1.273 287 A HN 0.771 nan 8.150 nan 0.000 0.452 288 S N 0.349 116.011 115.700 -0.062 0.000 2.562 288 S HA 0.282 4.758 4.470 0.010 0.000 0.281 288 S C -0.062 174.514 174.600 -0.041 0.000 1.333 288 S CA -0.026 58.140 58.200 -0.055 0.000 1.052 288 S CB 0.650 63.815 63.200 -0.059 0.000 0.884 288 S HN 0.652 nan 8.310 nan 0.000 0.506 289 E N 1.161 121.340 120.200 -0.034 0.000 2.734 289 E HA 0.309 4.665 4.350 0.010 0.000 0.211 289 E C 0.354 176.938 176.600 -0.028 0.000 0.991 289 E CA -0.377 56.007 56.400 -0.027 0.000 1.065 289 E CB 0.846 30.533 29.700 -0.021 0.000 1.047 289 E HN 0.832 nan 8.360 nan 0.000 0.470 290 G N 1.318 110.099 108.800 -0.032 0.000 2.694 290 G HA2 0.493 4.459 3.960 0.010 0.000 0.290 290 G HA3 0.493 4.459 3.960 0.010 0.000 0.290 290 G C -1.083 173.792 174.900 -0.040 0.000 1.386 290 G CA -0.726 44.351 45.100 -0.038 0.000 0.872 290 G HN 0.031 nan 8.290 nan 0.000 0.475 291 K N -1.262 119.110 120.400 -0.047 0.000 2.346 291 K HA 0.823 5.150 4.320 0.010 0.000 0.238 291 K C -0.982 175.600 176.600 -0.030 0.000 1.039 291 K CA -0.751 55.513 56.287 -0.038 0.000 0.861 291 K CB 1.976 34.458 32.500 -0.030 0.000 1.278 291 K HN 0.314 nan 8.250 nan 0.000 0.460 292 T N 1.147 115.694 114.554 -0.012 0.000 2.797 292 T HA 0.457 4.814 4.350 0.010 0.000 0.279 292 T C -0.556 174.163 174.700 0.031 0.000 0.991 292 T CA -0.740 61.378 62.100 0.029 0.000 0.979 292 T CB 1.253 70.128 68.868 0.012 0.000 0.943 292 T HN 0.536 nan 8.240 nan 0.000 0.444 293 V N 0.610 120.569 119.914 0.074 0.000 3.074 293 V HA 0.717 4.844 4.120 0.010 0.000 0.314 293 V C -0.862 175.306 176.094 0.124 0.000 1.117 293 V CA -1.164 61.189 62.300 0.089 0.000 1.014 293 V CB 2.192 34.089 31.823 0.123 0.000 1.057 293 V HN 0.819 nan 8.190 nan 0.000 0.438 294 E N 1.235 121.482 120.200 0.079 0.000 2.113 294 E HA 0.542 4.899 4.350 0.010 0.000 0.273 294 E C -1.254 175.472 176.600 0.210 0.000 0.924 294 E CA -0.643 55.820 56.400 0.105 0.000 0.764 294 E CB 2.149 31.788 29.700 -0.102 0.000 1.104 294 E HN 0.631 nan 8.360 nan 0.000 0.406 295 V N 5.484 125.545 119.914 0.245 0.000 2.406 295 V HA 0.182 4.308 4.120 0.010 0.000 0.272 295 V C -2.116 174.119 176.094 0.235 0.000 1.043 295 V CA -2.060 60.355 62.300 0.191 0.000 0.915 295 V CB 0.722 32.591 31.823 0.077 0.000 0.988 295 V HN 0.553 nan 8.190 nan 0.000 0.466 296 P HA -0.022 nan 4.420 nan 0.000 0.264 296 P C -0.395 176.903 177.300 -0.004 0.000 1.183 296 P CA -0.114 62.984 63.100 -0.003 0.000 0.763 296 P CB 0.191 31.866 31.700 -0.042 0.000 0.807 297 F N 4.003 123.850 119.950 -0.171 0.000 2.578 297 F HA 0.018 4.550 4.527 0.008 0.000 0.381 297 F C 1.256 176.974 175.800 -0.137 0.000 1.069 297 F CA 0.340 58.261 58.000 -0.132 0.000 1.231 297 F CB 0.410 39.343 39.000 -0.111 0.000 1.086 297 F HN 0.277 nan 8.300 nan 0.000 0.564 298 K N 4.288 124.208 120.400 -0.799 0.000 2.361 298 K HA 0.342 4.668 4.320 0.010 0.000 0.194 298 K C 1.094 177.283 176.600 -0.684 0.000 1.032 298 K CA 0.369 56.255 56.287 -0.667 0.000 1.048 298 K CB -0.024 32.025 32.500 -0.752 0.000 0.842 298 K HN 0.976 nan 8.250 nan 0.000 0.526 299 G N 2.103 110.100 108.800 -1.337 0.000 2.553 299 G HA2 -0.232 3.735 3.960 0.010 0.000 0.242 299 G HA3 -0.232 3.735 3.960 0.010 0.000 0.242 299 G C -1.169 173.643 174.900 -0.147 0.000 1.277 299 G CA -0.443 44.275 45.100 -0.637 0.000 0.910 299 G HN 0.213 nan 8.290 nan 0.000 0.576 300 D N -0.015 120.442 120.400 0.096 0.000 2.389 300 D HA 0.307 4.953 4.640 0.010 0.000 0.247 300 D C 1.454 177.799 176.300 0.074 0.000 1.128 300 D CA 0.224 54.296 54.000 0.119 0.000 0.884 300 D CB 1.663 42.519 40.800 0.093 0.000 1.194 300 D HN 0.535 nan 8.370 nan 0.000 0.441 301 V N 2.816 122.664 119.914 -0.109 0.000 2.626 301 V HA -0.228 3.898 4.120 0.010 0.000 0.252 301 V C 2.116 178.012 176.094 -0.330 0.000 1.067 301 V CA 2.133 64.145 62.300 -0.480 0.000 1.081 301 V CB -0.475 31.019 31.823 -0.548 0.000 0.686 301 V HN 0.651 nan 8.190 nan 0.000 0.468 302 E N -1.164 118.892 120.200 -0.239 0.000 2.147 302 E HA -0.334 4.022 4.350 0.010 0.000 0.199 302 E C 1.915 178.342 176.600 -0.289 0.000 1.005 302 E CA 2.123 58.383 56.400 -0.234 0.000 0.810 302 E CB -0.647 28.980 29.700 -0.121 0.000 0.736 302 E HN 0.761 nan 8.360 nan 0.000 0.460 303 H N 0.404 119.435 119.070 -0.065 0.000 2.423 303 H HA 0.004 4.566 4.556 0.011 0.000 0.297 303 H C 2.076 177.354 175.328 -0.084 0.000 1.075 303 H CA 1.741 57.761 56.048 -0.047 0.000 1.342 303 H CB -0.221 29.532 29.762 -0.016 0.000 1.395 303 H HN 0.272 nan 8.280 nan 0.000 0.530 304 T N 1.889 116.438 114.554 -0.009 0.000 2.812 304 T HA -0.055 4.301 4.350 0.010 0.000 0.264 304 T C 2.195 176.800 174.700 -0.158 0.000 1.042 304 T CA 0.542 62.609 62.100 -0.055 0.000 1.140 304 T CB -0.032 68.812 68.868 -0.040 0.000 0.870 304 T HN 0.104 nan 8.240 nan 0.000 0.445 305 I N 1.700 122.084 120.570 -0.310 0.000 2.163 305 I HA -0.119 4.057 4.170 0.010 0.000 0.243 305 I C 2.463 178.364 176.117 -0.361 0.000 1.085 305 I CA 1.439 62.474 61.300 -0.440 0.000 1.347 305 I CB -1.126 36.348 38.000 -0.878 0.000 1.044 305 I HN 0.244 nan 8.210 nan 0.000 0.408 306 R N 0.404 120.721 120.500 -0.305 0.000 2.105 306 R HA -0.223 4.123 4.340 0.010 0.000 0.239 306 R C 1.971 178.245 176.300 -0.043 0.000 1.135 306 R CA 1.824 57.859 56.100 -0.108 0.000 0.967 306 R CB -0.430 29.879 30.300 0.015 0.000 0.861 306 R HN 0.389 nan 8.270 nan 0.000 0.442 307 D N 0.604 120.982 120.400 -0.036 0.000 2.117 307 D HA -0.095 4.551 4.640 0.010 0.000 0.198 307 D C 1.785 178.078 176.300 -0.012 0.000 0.982 307 D CA 1.024 55.020 54.000 -0.008 0.000 0.828 307 D CB 0.057 40.857 40.800 0.000 0.000 0.967 307 D HN 0.117 nan 8.370 nan 0.000 0.464 308 I N 0.067 120.616 120.570 -0.036 0.000 2.179 308 I HA -0.230 3.947 4.170 0.010 0.000 0.242 308 I C 2.344 178.466 176.117 0.008 0.000 1.088 308 I CA 0.736 62.027 61.300 -0.016 0.000 1.357 308 I CB -0.213 37.767 38.000 -0.033 0.000 1.051 308 I HN 0.113 nan 8.210 nan 0.000 0.409 309 L N 0.254 121.470 121.223 -0.013 0.000 2.093 309 L HA -0.094 4.252 4.340 0.010 0.000 0.208 309 L C 2.682 179.567 176.870 0.025 0.000 1.085 309 L CA 1.415 56.265 54.840 0.015 0.000 0.755 309 L CB -1.212 40.853 42.059 0.010 0.000 0.904 309 L HN 0.330 nan 8.230 nan 0.000 0.435 310 G N -0.032 108.780 108.800 0.020 0.000 2.418 310 G HA2 -0.178 3.789 3.960 0.010 0.000 0.217 310 G HA3 -0.178 3.789 3.960 0.010 0.000 0.217 310 G C 1.590 176.511 174.900 0.034 0.000 1.158 310 G CA 0.737 45.852 45.100 0.026 0.000 0.771 310 G HN 0.469 nan 8.290 nan 0.000 0.545 311 G N 1.155 109.978 108.800 0.039 0.000 2.421 311 G HA2 -0.167 3.799 3.960 0.010 0.000 0.216 311 G HA3 -0.167 3.799 3.960 0.010 0.000 0.216 311 G C 1.775 176.718 174.900 0.072 0.000 1.171 311 G CA 0.883 46.016 45.100 0.055 0.000 0.775 311 G HN 0.445 nan 8.290 nan 0.000 0.543 312 I N 0.250 120.862 120.570 0.070 0.000 2.226 312 I HA -0.149 4.028 4.170 0.010 0.000 0.245 312 I C 3.000 179.149 176.117 0.053 0.000 1.100 312 I CA 0.893 62.242 61.300 0.083 0.000 1.374 312 I CB -0.232 37.832 38.000 0.107 0.000 1.057 312 I HN 0.072 nan 8.210 nan 0.000 0.413 313 R N 0.159 120.678 120.500 0.032 0.000 2.091 313 R HA -0.175 4.171 4.340 0.010 0.000 0.238 313 R C 2.564 178.872 176.300 0.013 0.000 1.136 313 R CA 1.730 57.837 56.100 0.011 0.000 0.959 313 R CB -0.563 29.737 30.300 0.001 0.000 0.856 313 R HN 0.289 nan 8.270 nan 0.000 0.437 314 S N -0.083 115.638 115.700 0.034 0.000 2.356 314 S HA -0.146 4.331 4.470 0.010 0.000 0.223 314 S C 1.797 176.484 174.600 0.144 0.000 1.032 314 S CA 1.892 60.113 58.200 0.036 0.000 1.005 314 S CB -0.246 63.003 63.200 0.081 0.000 0.867 314 S HN 0.350 nan 8.310 nan 0.000 0.449 315 T N 1.296 115.959 114.554 0.182 0.000 2.665 315 T HA -0.180 4.177 4.350 0.010 0.000 0.268 315 T C 1.989 176.777 174.700 0.146 0.000 1.035 315 T CA 1.687 63.907 62.100 0.201 0.000 1.151 315 T CB -1.015 67.933 68.868 0.134 0.000 0.862 315 T HN 0.539 nan 8.240 nan 0.000 0.438 316 C N 1.937 121.282 119.300 0.075 0.000 2.429 316 C HA -0.096 4.370 4.460 0.010 0.000 0.277 316 C C 3.283 178.286 174.990 0.022 0.000 1.262 316 C CA 1.419 60.457 59.018 0.033 0.000 1.733 316 C CB -1.572 26.166 27.740 -0.003 0.000 2.010 316 C HN 0.833 nan 8.230 nan 0.000 0.483 317 T N -2.099 112.448 114.554 -0.011 0.000 2.821 317 T HA -0.191 4.166 4.350 0.010 0.000 0.267 317 T C 1.600 176.274 174.700 -0.043 0.000 1.046 317 T CA 1.362 63.422 62.100 -0.066 0.000 1.139 317 T CB -0.776 68.002 68.868 -0.150 0.000 0.871 317 T HN 0.608 nan 8.240 nan 0.000 0.454 318 Y N 1.698 121.998 120.300 -0.000 0.000 2.274 318 Y HA -0.021 4.536 4.550 0.011 0.000 0.290 318 Y C 2.649 178.547 175.900 -0.003 0.000 1.145 318 Y CA 1.008 59.109 58.100 0.002 0.000 1.203 318 Y CB 0.103 38.568 38.460 0.009 0.000 0.984 318 Y HN 0.316 nan 8.280 nan 0.000 0.533 319 V N -4.071 115.931 119.914 0.147 0.000 3.578 319 V HA 0.528 4.655 4.120 0.010 0.000 0.290 319 V C 1.208 177.323 176.094 0.034 0.000 1.376 319 V CA 0.484 62.826 62.300 0.071 0.000 1.083 319 V CB 0.071 31.917 31.823 0.037 0.000 0.911 319 V HN 0.354 nan 8.190 nan 0.000 0.433 320 G N 0.313 109.130 108.800 0.027 0.000 2.137 320 G HA2 -0.022 3.944 3.960 0.010 0.000 0.237 320 G HA3 -0.022 3.944 3.960 0.010 0.000 0.237 320 G C 0.230 175.126 174.900 -0.006 0.000 1.002 320 G CA 0.170 45.273 45.100 0.005 0.000 0.702 320 G HN 1.745 nan 8.290 nan 0.000 0.515 321 A N -0.161 122.654 122.820 -0.007 0.000 2.269 321 A HA 0.860 5.187 4.320 0.010 0.000 0.302 321 A C 1.285 178.852 177.584 -0.029 0.000 1.266 321 A CA 0.870 52.895 52.037 -0.019 0.000 0.894 321 A CB 0.977 19.965 19.000 -0.020 0.000 1.147 321 A HN 1.707 nan 8.150 nan 0.000 0.537 322 A N 2.980 125.780 122.820 -0.034 0.000 2.123 322 A HA 0.227 4.553 4.320 0.010 0.000 0.214 322 A C 0.920 178.475 177.584 -0.050 0.000 1.152 322 A CA 0.957 52.970 52.037 -0.039 0.000 0.728 322 A CB 0.055 19.033 19.000 -0.035 0.000 0.814 322 A HN 0.694 nan 8.150 nan 0.000 0.464 323 K N -1.440 118.925 120.400 -0.058 0.000 2.502 323 K HA 0.394 4.720 4.320 0.010 0.000 0.257 323 K C -0.014 176.528 176.600 -0.097 0.000 0.938 323 K CA -0.741 55.498 56.287 -0.080 0.000 0.819 323 K CB 1.890 34.340 32.500 -0.082 0.000 1.333 323 K HN 0.002 nan 8.250 nan 0.000 0.434 324 L N 2.997 124.137 121.223 -0.139 0.000 2.187 324 L HA -0.121 4.225 4.340 0.010 0.000 0.213 324 L C 2.057 178.834 176.870 -0.156 0.000 1.100 324 L CA 1.922 56.647 54.840 -0.191 0.000 0.765 324 L CB -0.315 41.553 42.059 -0.318 0.000 0.904 324 L HN 0.654 nan 8.230 nan 0.000 0.437 325 K N -0.287 120.032 120.400 -0.135 0.000 2.218 325 K HA -0.219 4.107 4.320 0.010 0.000 0.205 325 K C 1.590 178.161 176.600 -0.049 0.000 1.046 325 K CA 1.894 58.127 56.287 -0.090 0.000 0.933 325 K CB -0.036 32.407 32.500 -0.094 0.000 0.728 325 K HN 0.556 nan 8.250 nan 0.000 0.454 326 E N 0.219 120.388 120.200 -0.052 0.000 2.474 326 E HA -0.080 4.276 4.350 0.010 0.000 0.194 326 E C 1.612 178.198 176.600 -0.023 0.000 1.041 326 E CA -0.107 56.273 56.400 -0.033 0.000 0.874 326 E CB 0.158 29.838 29.700 -0.034 0.000 0.914 326 E HN 0.159 nan 8.360 nan 0.000 0.498 327 L N 1.297 122.505 121.223 -0.026 0.000 2.017 327 L HA -0.180 4.166 4.340 0.010 0.000 0.208 327 L C 2.297 179.167 176.870 -0.000 0.000 1.073 327 L CA 2.211 57.045 54.840 -0.009 0.000 0.745 327 L CB -0.631 41.428 42.059 -0.000 0.000 0.894 327 L HN 0.063 nan 8.230 nan 0.000 0.432 328 S N -0.433 115.284 115.700 0.028 0.000 2.402 328 S HA -0.186 4.291 4.470 0.010 0.000 0.229 328 S C 2.012 176.610 174.600 -0.004 0.000 1.021 328 S CA 0.898 59.117 58.200 0.031 0.000 0.974 328 S CB -0.714 62.546 63.200 0.100 0.000 0.800 328 S HN 0.584 nan 8.310 nan 0.000 0.484 329 R N 1.324 121.824 120.500 -0.001 0.000 2.120 329 R HA 0.085 4.431 4.340 0.010 0.000 0.234 329 R C 2.179 178.464 176.300 -0.025 0.000 1.123 329 R CA 1.305 57.400 56.100 -0.008 0.000 0.975 329 R CB -0.325 29.971 30.300 -0.007 0.000 0.866 329 R HN 0.419 nan 8.270 nan 0.000 0.446 330 R N 0.331 120.811 120.500 -0.034 0.000 2.334 330 R HA 0.112 4.458 4.340 0.010 0.000 0.216 330 R C -0.096 176.159 176.300 -0.074 0.000 0.905 330 R CA 0.146 56.222 56.100 -0.039 0.000 1.064 330 R CB 0.692 30.978 30.300 -0.023 0.000 1.046 330 R HN 0.003 nan 8.270 nan 0.000 0.508 331 T N 1.113 115.591 114.554 -0.125 0.000 2.780 331 T HA 0.190 4.546 4.350 0.010 0.000 0.294 331 T C -0.098 174.431 174.700 -0.285 0.000 0.949 331 T CA 0.261 62.204 62.100 -0.261 0.000 1.074 331 T CB 1.676 70.299 68.868 -0.409 0.000 0.910 331 T HN -0.101 nan 8.240 nan 0.000 0.501 332 T N 4.418 118.820 114.554 -0.254 0.000 2.815 332 T HA 0.465 4.821 4.350 0.010 0.000 0.289 332 T C -0.525 174.098 174.700 -0.128 0.000 1.000 332 T CA -0.489 61.519 62.100 -0.154 0.000 0.958 332 T CB 0.185 69.023 68.868 -0.049 0.000 0.944 332 T HN 0.283 nan 8.240 nan 0.000 0.442 333 F N 2.806 122.780 119.950 0.041 0.000 2.399 333 F HA 0.526 5.060 4.527 0.011 0.000 0.342 333 F C 0.575 176.392 175.800 0.029 0.000 1.106 333 F CA -1.263 56.761 58.000 0.040 0.000 1.196 333 F CB 0.528 39.559 39.000 0.051 0.000 1.163 333 F HN 0.367 nan 8.300 nan 0.000 0.547 334 I N 3.713 124.433 120.570 0.250 0.000 2.406 334 I HA 0.341 4.517 4.170 0.010 0.000 0.290 334 I C 0.050 176.230 176.117 0.104 0.000 0.999 334 I CA -0.800 60.579 61.300 0.132 0.000 1.124 334 I CB 1.490 39.541 38.000 0.086 0.000 1.289 334 I HN 0.417 nan 8.210 nan 0.000 0.441 335 R N 5.889 126.429 120.500 0.067 0.000 2.340 335 R HA 0.527 4.873 4.340 0.010 0.000 0.300 335 R C -0.609 175.704 176.300 0.022 0.000 1.069 335 R CA -0.263 55.855 56.100 0.030 0.000 0.984 335 R CB 1.147 31.458 30.300 0.017 0.000 1.003 335 R HN 0.594 nan 8.270 nan 0.000 0.459 336 V N 0.000 119.921 119.914 0.012 0.000 2.409 336 V HA 0.000 4.126 4.120 0.010 0.000 0.244 336 V CA 0.000 62.306 62.300 0.010 0.000 1.235 336 V CB 0.000 31.831 31.823 0.014 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556