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 1cne_1_A DATA FIRST_RESID 11 DATA SEQUENCE GRIHCRLVAK KELSRDVRLF RFSLPSPDQV LGLPIGKHIF VCATIEGKLC DATA SEQUENCE MRAYTPTSMV DEIGHFDLLV KVYFKNEHPK FPNGGLMTQY LDSLPVGSYI DATA SEQUENCE DVKGPLGHVE YTGRGSFVIN GKQRNARRLA MICGGSGITP MYQIIQAVLR DATA SEQUENCE DQPEDHTEMH LVYANRTEDD ILLRDELDRW AAEYPDRLKV WYVIDQVKRP DATA SEQUENCE EEGWKYSVGF VTEAVLREHV PEGGDDTLAL ASGPPPMIQF AISPNLEKMK DATA SEQUENCE YDMANSFVVF 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.985 3.960 0.041 0.000 0.244 11 G C 0.000 174.886 174.900 -0.023 0.000 0.946 11 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 12 R N -0.232 120.251 120.500 -0.029 0.000 2.726 12 R HA 0.781 5.146 4.340 0.041 0.000 0.272 12 R C -0.167 176.113 176.300 -0.033 0.000 1.097 12 R CA -0.076 55.999 56.100 -0.041 0.000 1.198 12 R CB 0.533 30.787 30.300 -0.077 0.000 1.114 12 R HN 0.504 nan 8.270 nan 0.000 0.550 13 I N -0.887 119.668 120.570 -0.026 0.000 3.021 13 I HA 0.103 4.298 4.170 0.041 0.000 0.305 13 I C -1.194 174.974 176.117 0.086 0.000 1.434 13 I CA -0.568 60.753 61.300 0.035 0.000 0.969 13 I CB 2.479 40.533 38.000 0.090 0.000 1.328 13 I HN 0.663 nan 8.210 nan 0.000 0.486 14 H N 2.776 121.899 119.070 0.088 0.000 2.539 14 H HA 0.361 4.942 4.556 0.041 0.000 0.247 14 H C -0.182 175.269 175.328 0.205 0.000 1.363 14 H CA -0.811 55.311 56.048 0.124 0.000 1.371 14 H CB 0.708 30.508 29.762 0.063 0.000 1.438 14 H HN 0.577 nan 8.280 nan 0.000 0.523 15 C N 1.628 121.142 119.300 0.357 0.000 1.895 15 C HA 0.441 4.925 4.460 0.041 0.000 0.267 15 C C 0.623 175.774 174.990 0.269 0.000 2.956 15 C CA -0.313 58.882 59.018 0.295 0.000 1.778 15 C CB 0.144 28.151 27.740 0.444 0.000 2.015 15 C HN 0.822 nan 8.230 nan 0.000 0.400 16 R N -1.306 119.344 120.500 0.250 0.000 3.033 16 R HA 0.319 4.684 4.340 0.041 0.000 0.284 16 R C -2.055 174.307 176.300 0.102 0.000 0.997 16 R CA -0.743 55.412 56.100 0.092 0.000 0.851 16 R CB 0.093 30.199 30.300 -0.323 0.000 1.297 16 R HN 0.425 nan 8.270 nan 0.000 0.518 17 L N 4.284 125.437 121.223 -0.117 0.000 2.387 17 L HA 0.233 4.598 4.340 0.041 0.000 0.267 17 L C 0.549 177.204 176.870 -0.358 0.000 1.197 17 L CA 0.530 55.053 54.840 -0.528 0.000 1.070 17 L CB 0.394 42.194 42.059 -0.432 0.000 1.349 17 L HN 0.652 nan 8.230 nan 0.000 0.422 18 V N 3.644 123.375 119.914 -0.306 0.000 2.392 18 V HA 0.023 4.168 4.120 0.041 0.000 0.249 18 V C 1.119 177.108 176.094 -0.175 0.000 1.059 18 V CA 1.446 63.632 62.300 -0.190 0.000 1.051 18 V CB -0.435 31.326 31.823 -0.102 0.000 0.658 18 V HN 0.908 nan 8.190 nan 0.000 0.455 19 A N -1.174 121.514 122.820 -0.219 0.000 2.567 19 A HA 0.626 4.971 4.320 0.041 0.000 0.291 19 A C -0.932 176.592 177.584 -0.100 0.000 1.048 19 A CA -0.617 51.335 52.037 -0.142 0.000 0.661 19 A CB 1.235 20.179 19.000 -0.094 0.000 1.288 19 A HN 0.072 nan 8.150 nan 0.000 0.424 20 K N 0.568 120.949 120.400 -0.032 0.000 2.397 20 K HA 0.668 5.012 4.320 0.041 0.000 0.253 20 K C -1.252 175.341 176.600 -0.012 0.000 0.932 20 K CA -0.453 55.857 56.287 0.038 0.000 0.795 20 K CB 1.548 34.107 32.500 0.098 0.000 1.159 20 K HN 0.662 nan 8.250 nan 0.000 0.424 21 K N 3.930 124.301 120.400 -0.048 0.000 2.664 21 K HA 0.102 4.446 4.320 0.041 0.000 0.234 21 K C -0.989 175.552 176.600 -0.098 0.000 0.980 21 K CA -0.447 55.804 56.287 -0.061 0.000 0.996 21 K CB 0.849 33.314 32.500 -0.057 0.000 1.190 21 K HN 0.639 nan 8.250 nan 0.000 0.479 22 E N 6.018 126.174 120.200 -0.075 0.000 1.842 22 E HA 0.013 4.388 4.350 0.041 0.000 0.278 22 E C 0.546 177.102 176.600 -0.073 0.000 1.171 22 E CA -0.238 56.110 56.400 -0.086 0.000 1.127 22 E CB 0.131 29.812 29.700 -0.031 0.000 1.100 22 E HN 0.649 nan 8.360 nan 0.000 0.456 23 L N 1.615 122.783 121.223 -0.093 0.000 2.435 23 L HA -0.340 4.025 4.340 0.041 0.000 0.220 23 L C 0.119 176.950 176.870 -0.064 0.000 1.108 23 L CA 1.618 56.412 54.840 -0.077 0.000 0.786 23 L CB -0.859 41.146 42.059 -0.090 0.000 0.894 23 L HN 0.733 nan 8.230 nan 0.000 0.442 24 S N -4.618 111.043 115.700 -0.065 0.000 2.701 24 S HA 0.191 4.686 4.470 0.041 0.000 0.267 24 S C 0.169 174.731 174.600 -0.064 0.000 1.034 24 S CA -0.460 57.706 58.200 -0.057 0.000 0.867 24 S CB 1.651 64.813 63.200 -0.063 0.000 1.123 24 S HN 0.055 nan 8.310 nan 0.000 0.470 25 R N 1.747 122.212 120.500 -0.057 0.000 2.310 25 R HA -0.296 4.068 4.340 0.041 0.000 0.200 25 R C 0.401 176.637 176.300 -0.107 0.000 1.076 25 R CA 2.937 58.998 56.100 -0.065 0.000 0.499 25 R CB -0.746 29.500 30.300 -0.089 0.000 0.797 25 R HN 0.935 nan 8.270 nan 0.000 0.279 26 D N -1.304 118.958 120.400 -0.230 0.000 2.945 26 D HA 0.132 4.797 4.640 0.041 0.000 0.366 26 D C -1.047 175.089 176.300 -0.274 0.000 1.352 26 D CA -0.245 53.511 54.000 -0.407 0.000 0.810 26 D CB 0.598 40.845 40.800 -0.922 0.000 1.170 26 D HN 0.099 nan 8.370 nan 0.000 0.461 27 V N 0.901 120.713 119.914 -0.170 0.000 2.340 27 V HA 0.416 4.561 4.120 0.041 0.000 0.277 27 V C 0.192 176.182 176.094 -0.173 0.000 1.017 27 V CA -0.908 61.293 62.300 -0.164 0.000 0.820 27 V CB 1.238 32.978 31.823 -0.138 0.000 1.028 27 V HN 0.100 nan 8.190 nan 0.000 0.436 28 R N 2.884 123.237 120.500 -0.246 0.000 2.560 28 R HA 0.632 4.996 4.340 0.041 0.000 0.270 28 R C -0.766 175.281 176.300 -0.423 0.000 1.074 28 R CA -0.840 55.011 56.100 -0.414 0.000 1.140 28 R CB 1.642 31.473 30.300 -0.781 0.000 1.073 28 R HN 0.568 nan 8.270 nan 0.000 0.527 29 L N 2.932 123.905 121.223 -0.417 0.000 2.485 29 L HA 0.379 4.744 4.340 0.041 0.000 0.260 29 L C -1.500 175.259 176.870 -0.184 0.000 0.998 29 L CA -0.334 54.360 54.840 -0.244 0.000 0.883 29 L CB 0.574 42.558 42.059 -0.124 0.000 1.196 29 L HN 0.293 nan 8.230 nan 0.000 0.443 30 F N 2.878 122.848 119.950 0.033 0.000 2.410 30 F HA 0.490 5.042 4.527 0.041 0.000 0.348 30 F C 0.974 176.752 175.800 -0.036 0.000 1.106 30 F CA -0.566 57.422 58.000 -0.021 0.000 1.163 30 F CB 1.067 40.182 39.000 0.192 0.000 1.129 30 F HN 0.324 nan 8.300 nan 0.000 0.516 31 R N 2.996 123.494 120.500 -0.003 0.000 3.752 31 R HA 0.306 4.671 4.340 0.041 0.000 0.291 31 R C -1.358 174.828 176.300 -0.189 0.000 1.433 31 R CA -0.322 55.742 56.100 -0.060 0.000 1.518 31 R CB -0.552 29.696 30.300 -0.086 0.000 1.413 31 R HN 0.302 nan 8.270 nan 0.000 0.676 32 F N 0.999 120.949 119.950 -0.000 0.000 2.434 32 F HA 0.151 4.702 4.527 0.040 0.000 0.358 32 F C 1.285 176.714 175.800 -0.618 0.000 1.136 32 F CA -0.055 57.858 58.000 -0.146 0.000 1.157 32 F CB 0.498 39.626 39.000 0.214 0.000 1.167 32 F HN 0.252 nan 8.300 nan 0.000 0.539 33 S N 4.044 119.578 115.700 -0.276 0.000 2.641 33 S HA 0.593 5.088 4.470 0.041 0.000 0.261 33 S C -0.193 174.105 174.600 -0.503 0.000 1.257 33 S CA -0.925 57.022 58.200 -0.422 0.000 0.983 33 S CB 0.874 63.940 63.200 -0.224 0.000 0.990 33 S HN 0.528 nan 8.310 nan 0.000 0.572 34 L N 1.168 122.103 121.223 -0.481 0.000 2.387 34 L HA 0.394 4.758 4.340 0.041 0.000 0.266 34 L C -1.005 175.814 176.870 -0.084 0.000 1.059 34 L CA -2.334 52.388 54.840 -0.196 0.000 0.801 34 L CB 1.452 43.424 42.059 -0.145 0.000 1.223 34 L HN 0.582 nan 8.230 nan 0.000 0.456 35 P HA -0.044 nan 4.420 nan 0.000 0.217 35 P C -0.071 177.245 177.300 0.026 0.000 1.154 35 P CA 0.729 63.868 63.100 0.066 0.000 0.841 35 P CB 0.357 32.123 31.700 0.110 0.000 0.788 36 S N 1.418 117.123 115.700 0.007 0.000 2.601 36 S HA 0.419 4.913 4.470 0.041 0.000 0.312 36 S C -2.711 171.872 174.600 -0.029 0.000 1.107 36 S CA -1.214 56.986 58.200 -0.000 0.000 1.129 36 S CB 1.251 64.460 63.200 0.014 0.000 0.982 36 S HN 0.030 nan 8.310 nan 0.000 0.469 37 P HA 0.273 nan 4.420 nan 0.000 0.247 37 P C -0.058 177.239 177.300 -0.005 0.000 1.756 37 P CA 0.083 63.149 63.100 -0.057 0.000 1.117 37 P CB 0.028 31.700 31.700 -0.047 0.000 1.869 38 D N 1.294 121.694 120.400 0.000 0.000 2.289 38 D HA -0.056 4.609 4.640 0.041 0.000 0.586 38 D C -0.191 176.120 176.300 0.018 0.000 0.915 38 D CA 0.123 54.132 54.000 0.015 0.000 1.135 38 D CB 0.142 40.950 40.800 0.014 0.000 1.488 38 D HN 0.371 nan 8.370 nan 0.000 0.398 39 Q N 0.734 120.542 119.800 0.014 0.000 2.495 39 Q HA 0.672 5.036 4.340 0.041 0.000 0.283 39 Q C -0.090 175.929 176.000 0.032 0.000 1.097 39 Q CA -1.080 54.736 55.803 0.023 0.000 0.836 39 Q CB 2.770 31.521 28.738 0.022 0.000 1.426 39 Q HN 0.042 nan 8.270 nan 0.000 0.459 40 V N -1.767 118.176 119.914 0.048 0.000 3.019 40 V HA 0.518 4.662 4.120 0.041 0.000 0.317 40 V C -0.344 175.811 176.094 0.101 0.000 1.094 40 V CA -1.232 61.114 62.300 0.077 0.000 1.000 40 V CB 1.526 33.394 31.823 0.075 0.000 1.060 40 V HN 0.785 nan 8.190 nan 0.000 0.443 41 L N 3.365 124.686 121.223 0.163 0.000 2.423 41 L HA 0.564 4.929 4.340 0.041 0.000 0.249 41 L C 1.142 178.068 176.870 0.092 0.000 1.276 41 L CA 0.529 55.474 54.840 0.175 0.000 1.199 41 L CB -0.390 41.867 42.059 0.329 0.000 1.407 41 L HN 0.985 nan 8.230 nan 0.000 0.410 42 G N 4.368 113.202 108.800 0.057 0.000 2.843 42 G HA2 0.108 4.092 3.960 0.041 0.000 0.275 42 G HA3 0.108 4.092 3.960 0.041 0.000 0.275 42 G C -0.161 174.741 174.900 0.003 0.000 0.709 42 G CA -0.275 44.843 45.100 0.030 0.000 2.089 42 G HN 0.556 nan 8.290 nan 0.000 0.571 43 L N 3.027 124.251 121.223 0.001 0.000 2.259 43 L HA 0.412 4.777 4.340 0.041 0.000 0.288 43 L C -1.971 174.882 176.870 -0.028 0.000 1.051 43 L CA -1.976 52.844 54.840 -0.033 0.000 0.824 43 L CB 1.262 43.290 42.059 -0.053 0.000 1.206 43 L HN 0.063 nan 8.230 nan 0.000 0.429 44 P HA -0.131 nan 4.420 nan 0.000 0.261 44 P C -0.283 176.991 177.300 -0.042 0.000 1.158 44 P CA 0.365 63.437 63.100 -0.046 0.000 0.758 44 P CB 0.092 31.754 31.700 -0.063 0.000 0.763 45 I N 0.365 120.920 120.570 -0.024 0.000 2.705 45 I HA 0.354 4.548 4.170 0.041 0.000 0.291 45 I C 1.001 177.088 176.117 -0.051 0.000 1.146 45 I CA 0.352 61.650 61.300 -0.003 0.000 1.383 45 I CB -0.850 37.176 38.000 0.043 0.000 1.454 45 I HN 0.587 nan 8.210 nan 0.000 0.581 46 G N 4.679 113.427 108.800 -0.086 0.000 3.784 46 G HA2 -0.037 3.948 3.960 0.041 0.000 0.220 46 G HA3 -0.037 3.948 3.960 0.041 0.000 0.220 46 G C -0.019 174.743 174.900 -0.230 0.000 0.895 46 G CA -0.627 44.353 45.100 -0.201 0.000 0.939 46 G HN 0.589 nan 8.290 nan 0.000 0.708 47 K N 0.083 120.406 120.400 -0.128 0.000 2.246 47 K HA 0.855 5.199 4.320 0.041 0.000 0.239 47 K C -0.326 176.251 176.600 -0.039 0.000 1.089 47 K CA -0.956 55.245 56.287 -0.143 0.000 0.892 47 K CB 1.435 33.807 32.500 -0.213 0.000 1.334 47 K HN 0.422 nan 8.250 nan 0.000 0.507 48 H N -1.116 117.899 119.070 -0.093 0.000 3.003 48 H HA 0.331 4.912 4.556 0.042 0.000 0.327 48 H C -0.902 174.347 175.328 -0.132 0.000 1.353 48 H CA -0.991 55.021 56.048 -0.060 0.000 1.142 48 H CB 0.534 30.297 29.762 0.000 0.000 1.864 48 H HN 0.627 nan 8.280 nan 0.000 0.529 49 I N -1.586 119.004 120.570 0.033 0.000 2.970 49 I HA 0.394 4.588 4.170 0.041 0.000 0.310 49 I C -0.982 175.258 176.117 0.205 0.000 1.010 49 I CA -0.588 60.696 61.300 -0.026 0.000 1.228 49 I CB 0.751 38.681 38.000 -0.116 0.000 1.433 49 I HN 0.273 nan 8.210 nan 0.000 0.573 50 F N 3.382 123.373 119.950 0.068 0.000 2.597 50 F HA 0.342 4.893 4.527 0.040 0.000 0.336 50 F C -0.103 175.708 175.800 0.019 0.000 1.432 50 F CA -1.245 56.822 58.000 0.112 0.000 1.120 50 F CB 0.351 39.397 39.000 0.076 0.000 1.253 50 F HN 0.169 nan 8.300 nan 0.000 0.546 51 V N 1.493 121.482 119.914 0.126 0.000 2.798 51 V HA -0.247 3.898 4.120 0.041 0.000 0.295 51 V C 0.644 176.684 176.094 -0.090 0.000 1.066 51 V CA 0.374 62.604 62.300 -0.118 0.000 1.244 51 V CB -1.277 30.312 31.823 -0.390 0.000 0.829 51 V HN 0.533 nan 8.190 nan 0.000 0.464 52 C N 5.742 124.993 119.300 -0.083 0.000 2.265 52 C HA 0.752 5.237 4.460 0.041 0.000 0.332 52 C C 0.698 175.646 174.990 -0.070 0.000 1.248 52 C CA -0.470 58.516 59.018 -0.052 0.000 1.727 52 C CB -0.303 27.429 27.740 -0.014 0.000 2.348 52 C HN 1.057 nan 8.230 nan 0.000 0.519 53 A N 2.901 125.693 122.820 -0.047 0.000 2.522 53 A HA 0.602 4.947 4.320 0.041 0.000 0.285 53 A C 0.218 177.918 177.584 0.194 0.000 1.198 53 A CA -0.333 51.713 52.037 0.015 0.000 0.742 53 A CB 0.229 19.029 19.000 -0.333 0.000 1.176 53 A HN 0.876 nan 8.150 nan 0.000 0.444 54 T N 0.643 115.295 114.554 0.163 0.000 2.758 54 T HA 0.362 4.737 4.350 0.041 0.000 0.281 54 T C -0.127 174.660 174.700 0.145 0.000 0.963 54 T CA 0.445 62.616 62.100 0.119 0.000 1.201 54 T CB -0.226 68.687 68.868 0.075 0.000 0.906 54 T HN 0.686 nan 8.240 nan 0.000 0.528 55 I N 1.844 122.484 120.570 0.117 0.000 2.607 55 I HA 0.403 4.598 4.170 0.041 0.000 0.290 55 I C 0.327 176.452 176.117 0.014 0.000 1.129 55 I CA -0.323 61.006 61.300 0.048 0.000 1.042 55 I CB 1.399 39.468 38.000 0.115 0.000 1.242 55 I HN 0.991 nan 8.210 nan 0.000 0.421 56 E N 3.587 123.769 120.200 -0.031 0.000 3.056 56 E HA -0.273 4.102 4.350 0.041 0.000 0.385 56 E C 0.616 177.210 176.600 -0.010 0.000 1.474 56 E CA 1.486 57.873 56.400 -0.022 0.000 1.245 56 E CB -1.387 28.309 29.700 -0.006 0.000 1.631 56 E HN 0.851 nan 8.360 nan 0.000 0.513 57 G N 1.366 110.166 108.800 -0.001 0.000 3.519 57 G HA2 0.244 4.228 3.960 0.041 0.000 0.269 57 G HA3 0.244 4.228 3.960 0.041 0.000 0.269 57 G C 0.018 174.920 174.900 0.004 0.000 1.028 57 G CA 0.184 45.284 45.100 0.000 0.000 0.809 57 G HN 0.070 nan 8.290 nan 0.000 0.521 58 K N 0.353 120.760 120.400 0.011 0.000 2.346 58 K HA 0.589 4.933 4.320 0.041 0.000 0.238 58 K C -0.163 176.451 176.600 0.023 0.000 1.039 58 K CA -0.863 55.431 56.287 0.011 0.000 0.861 58 K CB 1.415 33.921 32.500 0.009 0.000 1.278 58 K HN 0.030 nan 8.250 nan 0.000 0.460 59 L N 0.076 121.307 121.223 0.013 0.000 3.141 59 L HA 0.381 4.746 4.340 0.041 0.000 0.263 59 L C 0.129 177.005 176.870 0.009 0.000 1.312 59 L CA -0.897 53.956 54.840 0.023 0.000 1.012 59 L CB 0.029 42.093 42.059 0.008 0.000 1.408 59 L HN 0.573 nan 8.230 nan 0.000 0.559 60 C N 1.988 121.302 119.300 0.024 0.000 2.647 60 C HA -0.231 4.253 4.460 0.041 0.000 0.158 60 C C 1.399 176.377 174.990 -0.020 0.000 1.553 60 C CA 0.698 59.727 59.018 0.018 0.000 2.098 60 C CB -1.592 26.196 27.740 0.080 0.000 1.452 60 C HN 0.758 nan 8.230 nan 0.000 0.306 61 M N 2.891 122.432 119.600 -0.098 0.000 2.538 61 M HA 0.181 4.686 4.480 0.041 0.000 0.327 61 M C 0.399 176.567 176.300 -0.220 0.000 1.545 61 M CA 0.493 55.681 55.300 -0.188 0.000 1.380 61 M CB -0.208 32.182 32.600 -0.350 0.000 1.657 61 M HN 0.412 nan 8.290 nan 0.000 0.459 62 R N 3.089 123.610 120.500 0.034 0.000 2.295 62 R HA 0.525 4.889 4.340 0.041 0.000 0.324 62 R C -0.523 176.064 176.300 0.477 0.000 0.968 62 R CA -0.244 55.976 56.100 0.200 0.000 0.837 62 R CB 1.367 31.902 30.300 0.391 0.000 1.133 62 R HN 0.723 nan 8.270 nan 0.000 0.450 63 A N 3.252 126.330 122.820 0.430 0.000 2.498 63 A HA 0.388 4.733 4.320 0.041 0.000 0.239 63 A C -0.992 176.723 177.584 0.218 0.000 1.068 63 A CA 0.533 52.907 52.037 0.563 0.000 0.766 63 A CB 0.049 19.201 19.000 0.254 0.000 1.003 63 A HN 0.631 nan 8.150 nan 0.000 0.497 64 Y N -0.548 119.859 120.300 0.178 0.000 2.482 64 Y HA 0.404 4.979 4.550 0.043 0.000 0.334 64 Y C 0.121 176.102 175.900 0.134 0.000 1.091 64 Y CA -0.460 57.709 58.100 0.114 0.000 1.027 64 Y CB 2.347 40.854 38.460 0.079 0.000 1.306 64 Y HN 0.565 nan 8.280 nan 0.000 0.446 65 T N 6.194 120.903 114.554 0.257 0.000 2.772 65 T HA 0.405 4.780 4.350 0.041 0.000 0.288 65 T C -2.609 172.198 174.700 0.179 0.000 0.994 65 T CA -1.516 60.711 62.100 0.212 0.000 0.951 65 T CB 1.094 70.096 68.868 0.224 0.000 0.933 65 T HN 0.239 nan 8.240 nan 0.000 0.447 66 P HA 0.222 nan 4.420 nan 0.000 0.272 66 P C 0.398 177.779 177.300 0.134 0.000 1.240 66 P CA -0.312 62.885 63.100 0.161 0.000 0.791 66 P CB 0.837 32.644 31.700 0.178 0.000 0.978 67 T N -2.958 111.647 114.554 0.085 0.000 3.000 67 T HA 0.050 4.424 4.350 0.041 0.000 0.248 67 T C 1.238 176.005 174.700 0.112 0.000 1.034 67 T CA 0.087 62.194 62.100 0.011 0.000 1.060 67 T CB -0.407 68.268 68.868 -0.322 0.000 0.983 67 T HN 0.432 nan 8.240 nan 0.000 0.482 68 S N 1.314 117.092 115.700 0.130 0.000 2.589 68 S HA 0.202 4.696 4.470 0.041 0.000 0.256 68 S C 0.567 175.299 174.600 0.220 0.000 1.383 68 S CA -0.343 57.963 58.200 0.178 0.000 0.983 68 S CB -0.152 63.141 63.200 0.156 0.000 0.908 68 S HN 0.209 nan 8.310 nan 0.000 0.572 69 M N 2.748 122.470 119.600 0.202 0.000 2.252 69 M HA 0.042 4.546 4.480 0.041 0.000 0.348 69 M C 1.407 177.797 176.300 0.149 0.000 1.334 69 M CA 0.299 55.706 55.300 0.178 0.000 1.071 69 M CB 0.316 33.007 32.600 0.151 0.000 1.763 69 M HN 0.655 nan 8.290 nan 0.000 0.452 70 V N 4.094 124.085 119.914 0.129 0.000 2.594 70 V HA -0.223 3.921 4.120 0.041 0.000 0.253 70 V C 1.984 178.129 176.094 0.086 0.000 1.069 70 V CA 2.576 64.938 62.300 0.103 0.000 1.082 70 V CB -0.511 31.357 31.823 0.075 0.000 0.680 70 V HN 0.941 nan 8.190 nan 0.000 0.469 71 D N -0.960 119.488 120.400 0.080 0.000 2.183 71 D HA -0.145 4.519 4.640 0.041 0.000 0.203 71 D C 0.717 177.064 176.300 0.079 0.000 0.969 71 D CA 0.332 54.372 54.000 0.066 0.000 0.842 71 D CB -0.497 40.336 40.800 0.055 0.000 0.957 71 D HN 0.433 nan 8.370 nan 0.000 0.484 72 E N 0.808 121.067 120.200 0.099 0.000 2.614 72 E HA 0.062 4.436 4.350 0.041 0.000 0.245 72 E C -0.079 176.600 176.600 0.133 0.000 1.039 72 E CA 0.099 56.567 56.400 0.114 0.000 0.948 72 E CB 0.388 30.164 29.700 0.126 0.000 0.937 72 E HN 0.376 nan 8.360 nan 0.000 0.498 73 I N 1.125 121.774 120.570 0.132 0.000 2.342 73 I HA 0.241 4.436 4.170 0.041 0.000 0.291 73 I C 1.472 177.677 176.117 0.148 0.000 1.010 73 I CA 0.089 61.460 61.300 0.118 0.000 1.308 73 I CB 1.161 39.210 38.000 0.082 0.000 1.400 73 I HN 0.592 nan 8.210 nan 0.000 0.488 74 G N 3.620 112.419 108.800 -0.002 0.000 2.148 74 G HA2 -0.247 3.737 3.960 0.041 0.000 0.254 74 G HA3 -0.247 3.737 3.960 0.041 0.000 0.254 74 G C -0.040 174.335 174.900 -0.875 0.000 0.981 74 G CA 0.134 45.051 45.100 -0.304 0.000 0.670 74 G HN 0.781 nan 8.290 nan 0.000 0.528 75 H N -1.435 117.570 119.070 -0.108 0.000 3.046 75 H HA 0.645 5.226 4.556 0.041 0.000 0.361 75 H C -0.580 174.666 175.328 -0.138 0.000 1.235 75 H CA -0.728 55.161 56.048 -0.265 0.000 1.146 75 H CB 1.135 30.806 29.762 -0.151 0.000 1.859 75 H HN 0.504 nan 8.280 nan 0.000 0.548 76 F N -0.912 119.161 119.950 0.205 0.000 2.561 76 F HA 0.572 5.124 4.527 0.041 0.000 0.313 76 F C -1.018 174.895 175.800 0.189 0.000 1.126 76 F CA -1.086 57.015 58.000 0.169 0.000 0.918 76 F CB 1.294 40.375 39.000 0.135 0.000 1.199 76 F HN 0.251 nan 8.300 nan 0.000 0.444 77 D N 3.683 124.312 120.400 0.381 0.000 2.168 77 D HA 0.583 5.248 4.640 0.041 0.000 0.246 77 D C -0.719 175.757 176.300 0.294 0.000 1.050 77 D CA -0.109 54.070 54.000 0.299 0.000 0.857 77 D CB 2.593 43.489 40.800 0.160 0.000 1.169 77 D HN 0.559 nan 8.370 nan 0.000 0.453 78 L N 2.393 123.815 121.223 0.331 0.000 2.376 78 L HA 0.418 4.782 4.340 0.041 0.000 0.275 78 L C -0.498 176.475 176.870 0.172 0.000 0.987 78 L CA -0.782 54.238 54.840 0.300 0.000 0.828 78 L CB 2.281 44.611 42.059 0.451 0.000 1.249 78 L HN 0.117 nan 8.230 nan 0.000 0.409 79 L N 4.812 126.072 121.223 0.061 0.000 2.282 79 L HA 0.701 5.066 4.340 0.041 0.000 0.288 79 L C -0.774 176.074 176.870 -0.037 0.000 1.033 79 L CA -0.379 54.426 54.840 -0.058 0.000 0.807 79 L CB 1.420 43.425 42.059 -0.091 0.000 1.209 79 L HN 0.337 nan 8.230 nan 0.000 0.423 80 V N 3.510 123.345 119.914 -0.132 0.000 3.019 80 V HA 0.534 4.678 4.120 0.041 0.000 0.317 80 V C -0.553 175.462 176.094 -0.132 0.000 1.094 80 V CA -0.943 61.324 62.300 -0.055 0.000 1.000 80 V CB 1.886 33.727 31.823 0.030 0.000 1.060 80 V HN 0.574 nan 8.190 nan 0.000 0.443 81 K N 1.961 122.271 120.400 -0.150 0.000 2.540 81 K HA 0.475 4.819 4.320 0.041 0.000 0.218 81 K C -0.954 175.447 176.600 -0.331 0.000 1.017 81 K CA -0.392 55.736 56.287 -0.264 0.000 1.029 81 K CB 0.493 32.802 32.500 -0.319 0.000 1.348 81 K HN 0.508 nan 8.250 nan 0.000 0.508 82 V N 3.712 123.514 119.914 -0.188 0.000 2.617 82 V HA -0.016 4.128 4.120 0.041 0.000 0.304 82 V C 0.222 176.292 176.094 -0.042 0.000 1.040 82 V CA -0.035 62.273 62.300 0.013 0.000 1.149 82 V CB -0.153 31.917 31.823 0.412 0.000 0.914 82 V HN 0.462 nan 8.190 nan 0.000 0.487 83 Y N 5.085 125.483 120.300 0.163 0.000 2.812 83 Y HA 0.430 5.003 4.550 0.039 0.000 0.354 83 Y C 0.576 176.639 175.900 0.271 0.000 1.276 83 Y CA -1.428 56.733 58.100 0.100 0.000 1.639 83 Y CB -0.785 37.678 38.460 0.004 0.000 1.741 83 Y HN 0.473 nan 8.280 nan 0.000 0.479 84 F N 1.153 121.199 119.950 0.160 0.000 2.686 84 F HA -0.056 4.497 4.527 0.043 0.000 0.296 84 F C 1.078 176.941 175.800 0.105 0.000 1.239 84 F CA -0.507 57.561 58.000 0.114 0.000 1.332 84 F CB 0.298 39.351 39.000 0.089 0.000 1.168 84 F HN 0.198 nan 8.300 nan 0.000 0.576 85 K N 0.366 120.917 120.400 0.251 0.000 2.123 85 K HA 0.313 4.658 4.320 0.041 0.000 0.248 85 K C -0.090 176.607 176.600 0.162 0.000 0.969 85 K CA -0.881 55.500 56.287 0.158 0.000 0.882 85 K CB 0.838 33.382 32.500 0.073 0.000 1.080 85 K HN 0.491 nan 8.250 nan 0.000 0.441 86 N N 1.075 119.857 118.700 0.136 0.000 2.688 86 N HA -0.229 4.536 4.740 0.041 0.000 0.258 86 N C -0.800 174.794 175.510 0.139 0.000 1.016 86 N CA 1.377 54.497 53.050 0.117 0.000 0.747 86 N CB -0.782 37.754 38.487 0.081 0.000 0.895 86 N HN 0.929 nan 8.380 nan 0.000 0.543 87 E N -0.205 120.105 120.200 0.183 0.000 2.798 87 E HA 0.089 4.464 4.350 0.041 0.000 0.170 87 E C -1.234 175.537 176.600 0.284 0.000 0.912 87 E CA -0.249 56.268 56.400 0.196 0.000 1.349 87 E CB 0.257 30.081 29.700 0.208 0.000 1.023 87 E HN 0.527 nan 8.360 nan 0.000 0.475 88 H N -0.042 119.107 119.070 0.132 0.000 3.222 88 H HA 0.189 4.768 4.556 0.039 0.000 0.315 88 H C -2.772 172.639 175.328 0.139 0.000 1.116 88 H CA -1.253 54.894 56.048 0.164 0.000 1.511 88 H CB 1.375 31.285 29.762 0.246 0.000 2.059 88 H HN -0.050 nan 8.280 nan 0.000 0.420 89 P HA -0.070 nan 4.420 nan 0.000 0.272 89 P C -0.168 176.797 177.300 -0.557 0.000 1.243 89 P CA 0.378 63.308 63.100 -0.282 0.000 0.803 89 P CB 0.940 32.455 31.700 -0.309 0.000 0.974 90 K N -1.988 118.023 120.400 -0.647 0.000 3.571 90 K HA -0.204 4.141 4.320 0.041 0.000 0.275 90 K C -0.111 175.813 176.600 -1.127 0.000 1.034 90 K CA 1.979 57.617 56.287 -1.082 0.000 1.116 90 K CB -1.692 29.834 32.500 -1.624 0.000 1.386 90 K HN 0.651 nan 8.250 nan 0.000 0.466 91 F N -5.014 114.957 119.950 0.035 0.000 3.450 91 F HA 0.244 4.794 4.527 0.038 0.000 0.478 91 F C -2.623 173.216 175.800 0.065 0.000 0.796 91 F CA -1.957 56.065 58.000 0.037 0.000 1.413 91 F CB -0.706 38.308 39.000 0.023 0.000 2.991 91 F HN -0.298 nan 8.300 nan 0.000 0.646 92 P HA -0.279 nan 4.420 nan 0.000 0.219 92 P C 1.313 178.746 177.300 0.222 0.000 1.151 92 P CA 2.610 65.839 63.100 0.215 0.000 0.850 92 P CB 0.193 31.958 31.700 0.109 0.000 0.784 93 N N -1.530 117.285 118.700 0.193 0.000 2.069 93 N HA -0.119 4.646 4.740 0.041 0.000 0.191 93 N C 1.542 177.126 175.510 0.124 0.000 1.031 93 N CA 2.303 55.437 53.050 0.138 0.000 0.852 93 N CB -1.209 37.344 38.487 0.110 0.000 1.018 93 N HN 0.298 nan 8.380 nan 0.000 0.423 94 G N -1.019 107.829 108.800 0.079 0.000 4.013 94 G HA2 0.177 4.161 3.960 0.041 0.000 0.255 94 G HA3 0.177 4.161 3.960 0.041 0.000 0.255 94 G C 0.176 175.052 174.900 -0.041 0.000 1.765 94 G CA 0.228 45.345 45.100 0.028 0.000 1.396 94 G HN 1.363 nan 8.290 nan 0.000 0.605 95 G N -0.909 107.930 108.800 0.065 0.000 2.219 95 G HA2 0.575 4.559 3.960 0.041 0.000 0.304 95 G HA3 0.575 4.559 3.960 0.041 0.000 0.304 95 G C 0.781 175.757 174.900 0.126 0.000 1.712 95 G CA 0.150 45.289 45.100 0.065 0.000 0.905 95 G HN 1.618 nan 8.290 nan 0.000 0.706 96 L N 1.403 122.691 121.223 0.108 0.000 1.957 96 L HA -0.168 4.196 4.340 0.041 0.000 0.228 96 L C 2.699 179.714 176.870 0.242 0.000 1.086 96 L CA 2.420 57.346 54.840 0.143 0.000 0.796 96 L CB -0.905 41.222 42.059 0.115 0.000 0.900 96 L HN 0.625 nan 8.230 nan 0.000 0.439 97 M N 1.923 121.665 119.600 0.236 0.000 2.082 97 M HA -0.180 4.324 4.480 0.041 0.000 0.258 97 M C 2.442 178.851 176.300 0.181 0.000 1.071 97 M CA 3.021 58.451 55.300 0.217 0.000 1.103 97 M CB -1.052 31.638 32.600 0.149 0.000 1.307 97 M HN 0.691 nan 8.290 nan 0.000 0.409 98 T N -1.648 113.051 114.554 0.243 0.000 2.684 98 T HA -0.221 4.154 4.350 0.041 0.000 0.267 98 T C 1.800 176.667 174.700 0.280 0.000 1.036 98 T CA 1.840 64.107 62.100 0.278 0.000 1.148 98 T CB -0.908 68.145 68.868 0.308 0.000 0.863 98 T HN 0.651 nan 8.240 nan 0.000 0.436 99 Q N -0.108 119.855 119.800 0.273 0.000 2.045 99 Q HA -0.176 4.188 4.340 0.041 0.000 0.206 99 Q C 2.180 178.328 176.000 0.246 0.000 0.991 99 Q CA 1.927 57.866 55.803 0.227 0.000 0.851 99 Q CB -0.532 28.301 28.738 0.159 0.000 0.911 99 Q HN 0.638 nan 8.270 nan 0.000 0.418 100 Y N 1.119 121.477 120.300 0.095 0.000 2.241 100 Y HA -0.217 4.358 4.550 0.041 0.000 0.286 100 Y C 1.787 177.726 175.900 0.065 0.000 1.166 100 Y CA 1.075 59.212 58.100 0.063 0.000 1.203 100 Y CB -0.351 38.137 38.460 0.047 0.000 0.977 100 Y HN 0.096 nan 8.280 nan 0.000 0.529 101 L N 0.421 121.670 121.223 0.043 0.000 2.313 101 L HA -0.032 4.333 4.340 0.041 0.000 0.214 101 L C 1.949 178.916 176.870 0.162 0.000 1.119 101 L CA 1.764 56.554 54.840 -0.083 0.000 0.809 101 L CB -0.731 41.277 42.059 -0.085 0.000 0.933 101 L HN 0.209 nan 8.230 nan 0.000 0.449 102 D N -1.343 119.257 120.400 0.334 0.000 2.128 102 D HA -0.160 4.505 4.640 0.041 0.000 0.213 102 D C 2.303 178.737 176.300 0.223 0.000 0.983 102 D CA 1.665 55.891 54.000 0.377 0.000 0.889 102 D CB -0.217 40.757 40.800 0.290 0.000 1.018 102 D HN 0.273 nan 8.370 nan 0.000 0.448 103 S N 0.688 116.485 115.700 0.163 0.000 2.408 103 S HA -0.283 4.211 4.470 0.041 0.000 0.241 103 S C 1.470 176.144 174.600 0.124 0.000 1.080 103 S CA 0.632 58.902 58.200 0.116 0.000 1.109 103 S CB -1.311 61.954 63.200 0.109 0.000 0.966 103 S HN 0.473 nan 8.310 nan 0.000 0.449 104 L N 3.554 124.878 121.223 0.168 0.000 2.737 104 L HA 0.081 4.445 4.340 0.041 0.000 0.279 104 L C -2.406 174.506 176.870 0.069 0.000 1.200 104 L CA -0.952 53.970 54.840 0.136 0.000 0.952 104 L CB 0.250 42.362 42.059 0.089 0.000 1.240 104 L HN 0.247 nan 8.230 nan 0.000 0.486 105 P HA 0.190 nan 4.420 nan 0.000 0.285 105 P C -0.854 176.427 177.300 -0.033 0.000 1.269 105 P CA -0.609 62.499 63.100 0.013 0.000 0.844 105 P CB 1.191 32.901 31.700 0.016 0.000 1.094 106 V N -1.705 118.170 119.914 -0.064 0.000 2.872 106 V HA 0.461 4.606 4.120 0.041 0.000 0.307 106 V C 1.348 177.372 176.094 -0.117 0.000 1.072 106 V CA 0.827 63.055 62.300 -0.121 0.000 1.148 106 V CB -0.620 31.134 31.823 -0.115 0.000 0.954 106 V HN 0.997 nan 8.190 nan 0.000 0.490 107 G N 2.546 111.240 108.800 -0.177 0.000 2.254 107 G HA2 -0.221 3.764 3.960 0.041 0.000 0.225 107 G HA3 -0.221 3.764 3.960 0.041 0.000 0.225 107 G C 0.359 175.089 174.900 -0.282 0.000 1.003 107 G CA 0.083 45.050 45.100 -0.221 0.000 0.622 107 G HN 1.316 nan 8.290 nan 0.000 0.507 108 S N 1.252 116.870 115.700 -0.136 0.000 2.531 108 S HA 0.549 5.043 4.470 0.041 0.000 0.279 108 S C -0.205 174.385 174.600 -0.017 0.000 1.305 108 S CA -0.305 57.883 58.200 -0.019 0.000 1.058 108 S CB 0.543 63.780 63.200 0.061 0.000 0.899 108 S HN 0.322 nan 8.310 nan 0.000 0.493 109 Y N 2.061 122.365 120.300 0.007 0.000 2.335 109 Y HA 0.405 4.979 4.550 0.041 0.000 0.331 109 Y C 0.489 176.432 175.900 0.072 0.000 1.094 109 Y CA -0.644 57.454 58.100 -0.004 0.000 1.253 109 Y CB 0.220 38.534 38.460 -0.244 0.000 1.203 109 Y HN 0.507 nan 8.280 nan 0.000 0.508 110 I N 2.226 122.947 120.570 0.251 0.000 3.514 110 I HA 0.347 4.542 4.170 0.041 0.000 0.300 110 I C -0.641 175.561 176.117 0.142 0.000 1.194 110 I CA -0.901 60.441 61.300 0.070 0.000 0.968 110 I CB 1.214 39.034 38.000 -0.301 0.000 1.418 110 I HN 0.527 nan 8.210 nan 0.000 0.614 111 D N 2.352 122.758 120.400 0.010 0.000 2.542 111 D HA 0.345 5.010 4.640 0.041 0.000 0.252 111 D C -0.227 176.040 176.300 -0.055 0.000 1.222 111 D CA -0.141 53.877 54.000 0.030 0.000 0.895 111 D CB 1.670 42.477 40.800 0.012 0.000 1.207 111 D HN 0.359 nan 8.370 nan 0.000 0.558 112 V N 0.388 120.279 119.914 -0.038 0.000 3.882 112 V HA 0.590 4.735 4.120 0.041 0.000 0.271 112 V C 0.602 176.658 176.094 -0.063 0.000 1.026 112 V CA -0.133 62.098 62.300 -0.114 0.000 0.841 112 V CB 1.036 32.736 31.823 -0.205 0.000 1.206 112 V HN 0.553 nan 8.190 nan 0.000 0.404 113 K N -0.673 119.677 120.400 -0.084 0.000 3.315 113 K HA 0.197 4.542 4.320 0.041 0.000 0.118 113 K C 0.285 176.822 176.600 -0.105 0.000 0.918 113 K CA 0.359 56.618 56.287 -0.047 0.000 0.998 113 K CB -0.200 32.327 32.500 0.044 0.000 0.629 113 K HN 1.189 nan 8.250 nan 0.000 0.354 114 G N 2.017 110.737 108.800 -0.133 0.000 2.630 114 G HA2 0.230 4.214 3.960 0.041 0.000 0.236 114 G HA3 0.230 4.214 3.960 0.041 0.000 0.236 114 G C -2.609 172.201 174.900 -0.150 0.000 1.248 114 G CA -0.344 44.656 45.100 -0.165 0.000 0.844 114 G HN 0.050 nan 8.290 nan 0.000 0.588 115 P HA 0.273 nan 4.420 nan 0.000 0.240 115 P C -0.736 176.376 177.300 -0.313 0.000 1.631 115 P CA -0.719 62.235 63.100 -0.243 0.000 1.319 115 P CB 1.539 33.145 31.700 -0.157 0.000 1.272 116 L N 2.418 123.320 121.223 -0.534 0.000 2.556 116 L HA 0.700 5.065 4.340 0.041 0.000 0.245 116 L C 0.848 177.394 176.870 -0.541 0.000 1.174 116 L CA -0.083 54.431 54.840 -0.543 0.000 1.117 116 L CB -0.180 41.446 42.059 -0.721 0.000 1.409 116 L HN 0.389 nan 8.230 nan 0.000 0.411 117 G N 0.347 108.986 108.800 -0.269 0.000 3.135 117 G HA2 0.614 4.599 3.960 0.041 0.000 0.278 117 G HA3 0.614 4.599 3.960 0.041 0.000 0.278 117 G C 0.184 175.168 174.900 0.140 0.000 1.302 117 G CA 0.039 45.130 45.100 -0.015 0.000 0.880 117 G HN 0.591 nan 8.290 nan 0.000 0.574 118 H N -3.278 115.747 119.070 -0.076 0.000 2.998 118 H HA 0.399 4.980 4.556 0.040 0.000 0.223 118 H C 0.336 175.643 175.328 -0.035 0.000 0.906 118 H CA -0.237 55.790 56.048 -0.035 0.000 1.014 118 H CB 0.414 30.180 29.762 0.007 0.000 1.389 118 H HN 0.323 nan 8.280 nan 0.000 0.467 119 V N 1.537 121.240 119.914 -0.351 0.000 2.953 119 V HA 0.231 4.375 4.120 0.041 0.000 0.304 119 V C 0.138 176.144 176.094 -0.147 0.000 1.073 119 V CA -0.149 61.986 62.300 -0.274 0.000 1.064 119 V CB 1.460 32.956 31.823 -0.545 0.000 1.047 119 V HN 0.578 nan 8.190 nan 0.000 0.478 120 E N 1.599 121.761 120.200 -0.063 0.000 2.649 120 E HA 0.179 4.553 4.350 0.041 0.000 0.308 120 E C -2.374 174.121 176.600 -0.174 0.000 1.017 120 E CA -0.662 55.678 56.400 -0.101 0.000 0.848 120 E CB 1.266 30.925 29.700 -0.067 0.000 1.240 120 E HN 0.600 nan 8.360 nan 0.000 0.421 121 Y N 4.968 125.008 120.300 -0.434 0.000 2.404 121 Y HA 0.221 4.797 4.550 0.043 0.000 0.344 121 Y C 1.026 176.741 175.900 -0.308 0.000 0.970 121 Y CA -0.006 57.738 58.100 -0.594 0.000 1.180 121 Y CB 0.635 38.723 38.460 -0.620 0.000 1.138 121 Y HN 0.701 nan 8.280 nan 0.000 0.510 122 T N 1.882 116.254 114.554 -0.303 0.000 3.269 122 T HA 0.172 4.546 4.350 0.041 0.000 0.216 122 T C 1.291 175.752 174.700 -0.398 0.000 1.111 122 T CA 0.760 62.699 62.100 -0.268 0.000 2.053 122 T CB -0.773 68.007 68.868 -0.147 0.000 1.224 122 T HN 0.608 nan 8.240 nan 0.000 0.352 123 G N 1.577 110.170 108.800 -0.344 0.000 3.286 123 G HA2 0.422 4.407 3.960 0.041 0.000 0.173 123 G HA3 0.422 4.407 3.960 0.041 0.000 0.173 123 G C -0.221 174.397 174.900 -0.470 0.000 1.704 123 G CA -0.846 44.053 45.100 -0.335 0.000 1.041 123 G HN 0.904 nan 8.290 nan 0.000 0.561 124 R N 0.237 120.564 120.500 -0.288 0.000 2.234 124 R HA 0.481 4.845 4.340 0.041 0.000 0.324 124 R C 0.900 177.132 176.300 -0.114 0.000 1.054 124 R CA 0.230 56.190 56.100 -0.232 0.000 0.912 124 R CB 0.861 31.056 30.300 -0.174 0.000 1.030 124 R HN 1.089 nan 8.270 nan 0.000 0.455 125 G N 1.987 110.816 108.800 0.049 0.000 3.548 125 G HA2 -0.414 3.571 3.960 0.041 0.000 0.224 125 G HA3 -0.414 3.571 3.960 0.041 0.000 0.224 125 G C 0.402 175.577 174.900 0.459 0.000 1.351 125 G CA 0.603 45.879 45.100 0.294 0.000 0.905 125 G HN 0.764 nan 8.290 nan 0.000 0.561 126 S N 0.117 115.952 115.700 0.225 0.000 2.587 126 S HA 0.601 5.095 4.470 0.041 0.000 0.260 126 S C -0.408 174.417 174.600 0.373 0.000 1.353 126 S CA 0.086 58.451 58.200 0.276 0.000 0.995 126 S CB 0.221 63.495 63.200 0.123 0.000 0.912 126 S HN 0.551 nan 8.310 nan 0.000 0.568 127 F N 0.594 120.631 119.950 0.144 0.000 2.563 127 F HA 0.585 5.137 4.527 0.042 0.000 0.316 127 F C 0.138 175.973 175.800 0.059 0.000 1.076 127 F CA -0.640 57.438 58.000 0.130 0.000 0.921 127 F CB 1.814 40.855 39.000 0.068 0.000 1.209 127 F HN 0.385 nan 8.300 nan 0.000 0.462 128 V N 4.511 124.543 119.914 0.196 0.000 2.713 128 V HA 0.762 4.907 4.120 0.041 0.000 0.307 128 V C -1.082 175.105 176.094 0.154 0.000 1.052 128 V CA -0.639 61.731 62.300 0.116 0.000 0.967 128 V CB 1.877 33.726 31.823 0.043 0.000 1.019 128 V HN 0.690 nan 8.190 nan 0.000 0.459 129 I N 3.291 123.928 120.570 0.111 0.000 2.842 129 I HA 0.383 4.577 4.170 0.041 0.000 0.297 129 I C 0.066 176.237 176.117 0.089 0.000 1.380 129 I CA -0.686 60.679 61.300 0.108 0.000 1.018 129 I CB 2.184 40.248 38.000 0.107 0.000 1.311 129 I HN 0.787 nan 8.210 nan 0.000 0.439 130 N N 5.132 123.897 118.700 0.108 0.000 2.990 130 N HA -0.104 4.661 4.740 0.041 0.000 0.290 130 N C 0.674 176.224 175.510 0.066 0.000 1.036 130 N CA 1.566 54.676 53.050 0.100 0.000 0.874 130 N CB -0.372 38.189 38.487 0.123 0.000 0.921 130 N HN 0.978 nan 8.380 nan 0.000 0.613 131 G N -0.414 108.418 108.800 0.053 0.000 4.240 131 G HA2 -0.307 3.678 3.960 0.041 0.000 0.254 131 G HA3 -0.307 3.678 3.960 0.041 0.000 0.254 131 G C 0.329 175.253 174.900 0.039 0.000 1.712 131 G CA 0.084 45.208 45.100 0.040 0.000 1.374 131 G HN 0.443 nan 8.290 nan 0.000 0.631 132 K N 1.084 121.510 120.400 0.044 0.000 2.943 132 K HA 0.482 4.826 4.320 0.041 0.000 0.332 132 K C 0.610 177.243 176.600 0.055 0.000 1.060 132 K CA 1.121 57.434 56.287 0.043 0.000 1.052 132 K CB -0.127 32.398 32.500 0.041 0.000 1.033 132 K HN 1.037 nan 8.250 nan 0.000 0.440 133 Q N -0.899 118.939 119.800 0.063 0.000 2.574 133 Q HA 0.360 4.725 4.340 0.041 0.000 0.265 133 Q C -1.746 174.308 176.000 0.090 0.000 0.975 133 Q CA -0.808 55.050 55.803 0.092 0.000 0.923 133 Q CB 1.368 30.151 28.738 0.076 0.000 1.518 133 Q HN 0.437 nan 8.270 nan 0.000 0.401 134 R N 1.832 122.410 120.500 0.130 0.000 2.538 134 R HA 0.472 4.837 4.340 0.041 0.000 0.292 134 R C -1.274 175.112 176.300 0.143 0.000 1.008 134 R CA -1.072 55.079 56.100 0.086 0.000 0.896 134 R CB 1.700 32.011 30.300 0.018 0.000 1.187 134 R HN 0.763 nan 8.270 nan 0.000 0.440 135 N N 1.658 120.422 118.700 0.106 0.000 2.411 135 N HA 0.345 5.109 4.740 0.041 0.000 0.259 135 N C -1.456 174.111 175.510 0.095 0.000 1.103 135 N CA -0.080 53.047 53.050 0.128 0.000 0.954 135 N CB 1.287 39.821 38.487 0.079 0.000 1.085 135 N HN 0.706 nan 8.380 nan 0.000 0.485 136 A N 3.921 126.828 122.820 0.145 0.000 2.374 136 A HA 0.442 4.786 4.320 0.041 0.000 0.305 136 A C 0.876 178.514 177.584 0.089 0.000 1.053 136 A CA -0.777 51.298 52.037 0.063 0.000 0.726 136 A CB 1.416 20.394 19.000 -0.036 0.000 1.229 136 A HN 0.686 nan 8.150 nan 0.000 0.431 137 R N 1.352 121.881 120.500 0.047 0.000 2.072 137 R HA 0.063 4.428 4.340 0.041 0.000 0.221 137 R C 0.074 176.395 176.300 0.035 0.000 1.166 137 R CA 1.189 57.325 56.100 0.059 0.000 0.917 137 R CB -0.208 30.115 30.300 0.040 0.000 0.815 137 R HN 0.816 nan 8.270 nan 0.000 0.444 138 R N 0.866 121.353 120.500 -0.022 0.000 2.368 138 R HA 0.419 4.784 4.340 0.041 0.000 0.302 138 R C -0.301 175.927 176.300 -0.121 0.000 1.002 138 R CA -0.377 55.674 56.100 -0.081 0.000 0.929 138 R CB 1.287 31.506 30.300 -0.134 0.000 1.073 138 R HN 0.158 nan 8.270 nan 0.000 0.464 139 L N 0.995 122.142 121.223 -0.128 0.000 2.298 139 L HA 0.769 5.133 4.340 0.041 0.000 0.268 139 L C -0.180 176.618 176.870 -0.120 0.000 1.010 139 L CA -1.190 53.583 54.840 -0.113 0.000 0.812 139 L CB 1.786 43.801 42.059 -0.074 0.000 1.331 139 L HN 0.652 nan 8.230 nan 0.000 0.450 140 A N 1.327 124.102 122.820 -0.074 0.000 2.357 140 A HA 0.666 5.011 4.320 0.041 0.000 0.295 140 A C -0.407 177.121 177.584 -0.094 0.000 1.121 140 A CA -0.410 51.591 52.037 -0.060 0.000 0.742 140 A CB 1.009 19.969 19.000 -0.067 0.000 1.181 140 A HN 0.769 nan 8.150 nan 0.000 0.454 141 M N 4.252 123.827 119.600 -0.042 0.000 2.869 141 M HA 0.203 4.708 4.480 0.041 0.000 0.338 141 M C 0.157 176.427 176.300 -0.051 0.000 1.227 141 M CA -0.022 55.243 55.300 -0.058 0.000 0.946 141 M CB -0.323 32.266 32.600 -0.018 0.000 1.299 141 M HN 0.768 nan 8.290 nan 0.000 0.518 142 I N -0.032 120.501 120.570 -0.062 0.000 3.262 142 I HA -0.038 4.156 4.170 0.041 0.000 0.319 142 I C 0.958 177.067 176.117 -0.013 0.000 1.159 142 I CA -0.496 60.796 61.300 -0.013 0.000 2.207 142 I CB -1.325 36.667 38.000 -0.013 0.000 1.674 142 I HN 0.445 nan 8.210 nan 0.000 1.058 143 C N 4.751 124.062 119.300 0.018 0.000 2.825 143 C HA 0.850 5.335 4.460 0.041 0.000 0.279 143 C C 0.853 175.878 174.990 0.057 0.000 1.910 143 C CA 0.534 59.567 59.018 0.026 0.000 1.960 143 C CB 0.140 27.939 27.740 0.098 0.000 1.951 143 C HN 1.097 nan 8.230 nan 0.000 0.587 144 G N -0.424 108.415 108.800 0.065 0.000 1.843 144 G HA2 0.615 4.599 3.960 0.041 0.000 0.278 144 G HA3 0.615 4.599 3.960 0.041 0.000 0.278 144 G C 0.009 174.914 174.900 0.007 0.000 1.708 144 G CA 0.707 45.821 45.100 0.023 0.000 0.918 144 G HN 2.739 nan 8.290 nan 0.000 0.661 145 G N 1.587 110.360 108.800 -0.045 0.000 2.536 145 G HA2 0.054 4.039 3.960 0.041 0.000 0.277 145 G HA3 0.054 4.039 3.960 0.041 0.000 0.277 145 G C 1.174 176.086 174.900 0.021 0.000 1.155 145 G CA 0.728 45.799 45.100 -0.049 0.000 0.960 145 G HN 2.269 nan 8.290 nan 0.000 0.544 146 S N 0.619 116.320 115.700 0.001 0.000 2.519 146 S HA 0.557 5.052 4.470 0.041 0.000 0.245 146 S C 1.172 175.774 174.600 0.003 0.000 1.152 146 S CA 0.856 59.061 58.200 0.009 0.000 1.175 146 S CB 0.704 63.866 63.200 -0.064 0.000 0.829 146 S HN 1.912 nan 8.310 nan 0.000 0.472 147 G N 0.742 109.561 108.800 0.032 0.000 3.393 147 G HA2 0.237 4.221 3.960 0.041 0.000 0.255 147 G HA3 0.237 4.221 3.960 0.041 0.000 0.255 147 G C 0.804 175.696 174.900 -0.014 0.000 1.097 147 G CA -0.095 44.993 45.100 -0.020 0.000 0.780 147 G HN 0.552 nan 8.290 nan 0.000 0.540 148 I N 1.627 122.223 120.570 0.043 0.000 2.193 148 I HA -0.092 4.102 4.170 0.041 0.000 0.240 148 I C 2.874 178.992 176.117 0.002 0.000 1.084 148 I CA 2.536 63.816 61.300 -0.034 0.000 1.365 148 I CB -0.776 37.106 38.000 -0.196 0.000 1.064 148 I HN 0.128 nan 8.210 nan 0.000 0.410 149 T N -0.651 113.904 114.554 0.001 0.000 2.653 149 T HA -0.119 4.256 4.350 0.041 0.000 0.268 149 T C -0.267 174.536 174.700 0.171 0.000 1.035 149 T CA 1.820 63.947 62.100 0.044 0.000 1.154 149 T CB -2.468 66.401 68.868 0.002 0.000 0.862 149 T HN 0.289 nan 8.240 nan 0.000 0.441 150 P HA 0.185 nan 4.420 nan 0.000 0.230 150 P C 1.345 178.948 177.300 0.505 0.000 1.158 150 P CA 0.616 63.960 63.100 0.407 0.000 0.769 150 P CB -0.081 31.933 31.700 0.524 0.000 0.807 151 M N -2.787 116.946 119.600 0.222 0.000 2.412 151 M HA 0.041 4.546 4.480 0.041 0.000 0.263 151 M C 1.874 178.300 176.300 0.209 0.000 1.122 151 M CA 1.130 56.532 55.300 0.169 0.000 1.179 151 M CB -1.087 31.522 32.600 0.014 0.000 1.335 151 M HN -0.208 nan 8.290 nan 0.000 0.465 152 Y N 0.884 121.219 120.300 0.057 0.000 2.181 152 Y HA -0.400 4.174 4.550 0.040 0.000 0.284 152 Y C 2.474 178.462 175.900 0.147 0.000 1.179 152 Y CA 2.589 60.733 58.100 0.072 0.000 1.179 152 Y CB -0.327 38.138 38.460 0.009 0.000 0.973 152 Y HN 0.433 nan 8.280 nan 0.000 0.519 153 Q N 0.123 120.143 119.800 0.366 0.000 2.197 153 Q HA -0.204 4.161 4.340 0.041 0.000 0.207 153 Q C 1.761 177.866 176.000 0.174 0.000 0.984 153 Q CA 2.439 58.403 55.803 0.269 0.000 0.869 153 Q CB -0.280 28.597 28.738 0.232 0.000 0.906 153 Q HN 0.677 nan 8.270 nan 0.000 0.426 154 I N -0.656 120.003 120.570 0.148 0.000 2.368 154 I HA -0.146 4.049 4.170 0.041 0.000 0.238 154 I C 2.176 178.316 176.117 0.038 0.000 1.076 154 I CA 0.410 61.742 61.300 0.053 0.000 1.397 154 I CB -0.469 37.536 38.000 0.008 0.000 1.141 154 I HN 0.185 nan 8.210 nan 0.000 0.430 155 I N 1.032 121.626 120.570 0.040 0.000 2.109 155 I HA -0.479 3.715 4.170 0.041 0.000 0.233 155 I C 2.849 178.969 176.117 0.004 0.000 1.005 155 I CA 2.152 63.477 61.300 0.042 0.000 1.294 155 I CB -0.619 37.434 38.000 0.089 0.000 1.005 155 I HN 0.419 nan 8.210 nan 0.000 0.392 156 Q N 0.555 120.366 119.800 0.019 0.000 2.118 156 Q HA -0.326 4.038 4.340 0.041 0.000 0.211 156 Q C 2.209 178.140 176.000 -0.114 0.000 0.998 156 Q CA 2.565 58.308 55.803 -0.100 0.000 0.872 156 Q CB -0.209 28.618 28.738 0.148 0.000 0.925 156 Q HN 0.613 nan 8.270 nan 0.000 0.414 157 A N 0.047 122.870 122.820 0.005 0.000 1.865 157 A HA -0.187 4.158 4.320 0.041 0.000 0.217 157 A C 2.247 179.832 177.584 0.001 0.000 1.191 157 A CA 1.931 53.981 52.037 0.023 0.000 0.623 157 A CB -1.043 18.015 19.000 0.095 0.000 0.826 157 A HN 0.343 nan 8.150 nan 0.000 0.444 158 V N 0.267 120.219 119.914 0.064 0.000 2.380 158 V HA -0.250 3.895 4.120 0.041 0.000 0.251 158 V C 2.239 178.279 176.094 -0.091 0.000 1.063 158 V CA 1.740 64.090 62.300 0.083 0.000 1.055 158 V CB -0.751 31.116 31.823 0.073 0.000 0.657 158 V HN 0.534 nan 8.190 nan 0.000 0.455 159 L N -0.292 120.800 121.223 -0.218 0.000 2.529 159 L HA 0.097 4.462 4.340 0.041 0.000 0.223 159 L C 2.442 179.087 176.870 -0.375 0.000 1.113 159 L CA 1.036 55.631 54.840 -0.409 0.000 0.861 159 L CB -0.724 40.990 42.059 -0.576 0.000 1.012 159 L HN 0.441 nan 8.230 nan 0.000 0.461 160 R N 0.671 121.024 120.500 -0.244 0.000 2.080 160 R HA -0.131 4.234 4.340 0.041 0.000 0.222 160 R C 1.699 177.916 176.300 -0.139 0.000 1.107 160 R CA 1.390 57.388 56.100 -0.170 0.000 0.980 160 R CB -0.201 30.035 30.300 -0.107 0.000 0.879 160 R HN 0.022 nan 8.270 nan 0.000 0.439 161 D N 0.330 120.654 120.400 -0.128 0.000 2.392 161 D HA -0.105 4.560 4.640 0.041 0.000 0.228 161 D C -0.064 176.156 176.300 -0.134 0.000 1.003 161 D CA 0.403 54.330 54.000 -0.122 0.000 0.917 161 D CB 0.064 40.786 40.800 -0.129 0.000 0.890 161 D HN 0.175 nan 8.370 nan 0.000 0.532 162 Q N 0.002 119.702 119.800 -0.167 0.000 2.368 162 Q HA 0.327 4.692 4.340 0.041 0.000 0.237 162 Q C -2.271 173.653 176.000 -0.127 0.000 0.987 162 Q CA -1.659 54.035 55.803 -0.181 0.000 0.896 162 Q CB 1.192 29.728 28.738 -0.336 0.000 1.241 162 Q HN 0.006 nan 8.270 nan 0.000 0.485 163 P HA 0.262 nan 4.420 nan 0.000 0.219 163 P C -0.731 176.545 177.300 -0.040 0.000 1.847 163 P CA -0.030 63.038 63.100 -0.053 0.000 1.059 163 P CB 0.883 32.586 31.700 0.005 0.000 1.900 164 E N 0.043 120.177 120.200 -0.110 0.000 2.608 164 E HA -0.040 4.335 4.350 0.041 0.000 0.204 164 E C 1.003 177.372 176.600 -0.385 0.000 0.884 164 E CA 0.269 56.553 56.400 -0.194 0.000 1.533 164 E CB 0.132 29.747 29.700 -0.142 0.000 1.559 164 E HN 0.145 nan 8.360 nan 0.000 0.864 165 D N 1.202 121.450 120.400 -0.254 0.000 2.097 165 D HA -0.169 4.496 4.640 0.041 0.000 0.197 165 D C 0.426 176.588 176.300 -0.229 0.000 0.984 165 D CA 1.715 55.589 54.000 -0.210 0.000 0.826 165 D CB -0.252 40.498 40.800 -0.083 0.000 0.973 165 D HN 0.302 nan 8.370 nan 0.000 0.460 166 H N -0.549 118.497 119.070 -0.039 0.000 2.404 166 H HA -0.171 4.410 4.556 0.041 0.000 0.323 166 H C -0.487 174.844 175.328 0.005 0.000 1.029 166 H CA 0.737 56.767 56.048 -0.030 0.000 1.111 166 H CB -2.955 26.794 29.762 -0.022 0.000 1.524 166 H HN 0.052 nan 8.280 nan 0.000 0.394 167 T N -2.926 111.735 114.554 0.179 0.000 2.847 167 T HA 0.451 4.826 4.350 0.041 0.000 0.279 167 T C 0.233 175.000 174.700 0.110 0.000 0.984 167 T CA -0.562 61.629 62.100 0.152 0.000 0.988 167 T CB 2.494 71.440 68.868 0.130 0.000 1.040 167 T HN 0.584 nan 8.240 nan 0.000 0.528 168 E N 0.284 120.538 120.200 0.090 0.000 2.171 168 E HA 0.488 4.863 4.350 0.041 0.000 0.271 168 E C -1.292 175.353 176.600 0.075 0.000 0.916 168 E CA -0.713 55.750 56.400 0.106 0.000 0.774 168 E CB 0.982 30.743 29.700 0.102 0.000 1.128 168 E HN 0.570 nan 8.360 nan 0.000 0.403 169 M N 3.856 123.555 119.600 0.166 0.000 2.204 169 M HA 0.282 4.786 4.480 0.041 0.000 0.293 169 M C -1.243 175.262 176.300 0.340 0.000 0.994 169 M CA -0.450 54.940 55.300 0.150 0.000 0.925 169 M CB 2.044 34.705 32.600 0.101 0.000 1.577 169 M HN 0.552 nan 8.290 nan 0.000 0.439 170 H N 3.253 122.360 119.070 0.061 0.000 2.632 170 H HA 0.336 4.915 4.556 0.040 0.000 0.258 170 H C -0.801 174.564 175.328 0.062 0.000 1.278 170 H CA -0.871 55.225 56.048 0.080 0.000 1.352 170 H CB 1.140 30.950 29.762 0.080 0.000 1.418 170 H HN 0.438 nan 8.280 nan 0.000 0.513 171 L N 2.772 124.095 121.223 0.167 0.000 2.466 171 L HA 0.222 4.587 4.340 0.041 0.000 0.257 171 L C -0.160 176.779 176.870 0.115 0.000 1.189 171 L CA -0.186 54.703 54.840 0.082 0.000 0.813 171 L CB 1.114 43.183 42.059 0.017 0.000 1.118 171 L HN 0.346 nan 8.230 nan 0.000 0.471 172 V N 3.503 123.476 119.914 0.099 0.000 2.670 172 V HA 0.080 4.224 4.120 0.041 0.000 0.258 172 V C -1.177 175.005 176.094 0.146 0.000 0.906 172 V CA -0.591 61.826 62.300 0.195 0.000 0.887 172 V CB 0.433 32.375 31.823 0.199 0.000 1.059 172 V HN 0.579 nan 8.190 nan 0.000 0.484 173 Y N 3.915 124.097 120.300 -0.197 0.000 2.783 173 Y HA 0.397 4.975 4.550 0.046 0.000 0.359 173 Y C 0.815 176.668 175.900 -0.079 0.000 1.220 173 Y CA -0.443 57.519 58.100 -0.231 0.000 1.649 173 Y CB 0.081 38.246 38.460 -0.492 0.000 1.273 173 Y HN 0.659 nan 8.280 nan 0.000 0.506 174 A N 6.197 129.020 122.820 0.005 0.000 2.362 174 A HA 0.502 4.847 4.320 0.041 0.000 0.276 174 A C -0.028 177.410 177.584 -0.244 0.000 1.153 174 A CA -0.306 51.712 52.037 -0.033 0.000 0.813 174 A CB 0.191 19.224 19.000 0.054 0.000 1.081 174 A HN 0.794 nan 8.150 nan 0.000 0.507 175 N N -0.001 118.559 118.700 -0.234 0.000 2.825 175 N HA 0.311 5.075 4.740 0.041 0.000 0.253 175 N C 0.529 175.950 175.510 -0.148 0.000 1.426 175 N CA -0.649 52.218 53.050 -0.306 0.000 0.851 175 N CB 1.584 39.749 38.487 -0.536 0.000 1.470 175 N HN 0.617 nan 8.380 nan 0.000 0.517 176 R N -0.474 119.947 120.500 -0.130 0.000 2.112 176 R HA 0.224 4.588 4.340 0.041 0.000 0.216 176 R C -0.168 176.072 176.300 -0.101 0.000 1.080 176 R CA 1.031 57.081 56.100 -0.083 0.000 0.996 176 R CB 0.194 30.460 30.300 -0.057 0.000 0.902 176 R HN 0.583 nan 8.270 nan 0.000 0.449 177 T N -0.991 113.482 114.554 -0.135 0.000 2.883 177 T HA 0.060 4.435 4.350 0.041 0.000 0.296 177 T C 0.229 174.796 174.700 -0.222 0.000 1.117 177 T CA -0.728 61.273 62.100 -0.165 0.000 1.006 177 T CB 2.258 71.048 68.868 -0.129 0.000 1.191 177 T HN 0.107 nan 8.240 nan 0.000 0.508 178 E N 0.688 120.703 120.200 -0.309 0.000 2.070 178 E HA -0.262 4.112 4.350 0.041 0.000 0.197 178 E C 0.905 177.379 176.600 -0.211 0.000 1.004 178 E CA 1.648 57.811 56.400 -0.395 0.000 0.805 178 E CB 0.030 29.428 29.700 -0.503 0.000 0.744 178 E HN 0.518 nan 8.360 nan 0.000 0.451 179 D N 0.521 120.829 120.400 -0.154 0.000 2.347 179 D HA -0.074 4.591 4.640 0.041 0.000 0.215 179 D C 0.098 176.348 176.300 -0.084 0.000 0.976 179 D CA 0.522 54.464 54.000 -0.098 0.000 0.884 179 D CB -0.020 40.730 40.800 -0.083 0.000 0.915 179 D HN 0.199 nan 8.370 nan 0.000 0.526 180 D N 0.560 120.896 120.400 -0.106 0.000 2.881 180 D HA 0.111 4.776 4.640 0.041 0.000 0.240 180 D C 0.416 176.658 176.300 -0.097 0.000 1.249 180 D CA -0.071 53.868 54.000 -0.102 0.000 0.839 180 D CB 0.112 40.839 40.800 -0.122 0.000 1.042 180 D HN 0.284 nan 8.370 nan 0.000 0.475 181 I N 1.375 121.933 120.570 -0.021 0.000 2.517 181 I HA 0.068 4.262 4.170 0.041 0.000 0.289 181 I C 1.747 178.007 176.117 0.239 0.000 1.149 181 I CA -0.342 61.031 61.300 0.121 0.000 1.189 181 I CB 0.520 38.639 38.000 0.199 0.000 1.641 181 I HN -0.090 nan 8.210 nan 0.000 0.560 182 L N 2.458 123.803 121.223 0.203 0.000 2.156 182 L HA -0.266 4.099 4.340 0.041 0.000 0.248 182 L C 1.177 178.081 176.870 0.056 0.000 1.108 182 L CA 1.958 56.865 54.840 0.111 0.000 0.842 182 L CB -0.291 41.837 42.059 0.115 0.000 0.950 182 L HN 0.476 nan 8.230 nan 0.000 0.441 183 L N 0.495 121.719 121.223 0.002 0.000 2.480 183 L HA 0.050 4.415 4.340 0.041 0.000 0.243 183 L C 1.469 178.303 176.870 -0.059 0.000 1.315 183 L CA -0.378 54.395 54.840 -0.111 0.000 1.231 183 L CB 0.241 42.158 42.059 -0.236 0.000 1.444 183 L HN 0.257 nan 8.230 nan 0.000 0.409 184 R N 1.433 121.954 120.500 0.035 0.000 2.092 184 R HA -0.153 4.212 4.340 0.041 0.000 0.226 184 R C 1.286 177.584 176.300 -0.003 0.000 1.140 184 R CA 2.339 58.489 56.100 0.083 0.000 0.910 184 R CB -0.208 30.116 30.300 0.040 0.000 0.822 184 R HN 0.545 nan 8.270 nan 0.000 0.433 185 D N 0.524 120.897 120.400 -0.045 0.000 2.123 185 D HA -0.159 4.505 4.640 0.041 0.000 0.196 185 D C 1.625 177.843 176.300 -0.137 0.000 0.992 185 D CA 1.139 55.103 54.000 -0.060 0.000 0.833 185 D CB -0.296 40.481 40.800 -0.037 0.000 0.954 185 D HN 0.257 nan 8.370 nan 0.000 0.455 186 E N -0.415 119.644 120.200 -0.234 0.000 2.448 186 E HA -0.077 4.297 4.350 0.041 0.000 0.203 186 E C 1.554 177.538 176.600 -1.026 0.000 1.046 186 E CA 0.410 56.464 56.400 -0.577 0.000 0.871 186 E CB -0.019 29.461 29.700 -0.367 0.000 0.790 186 E HN 0.424 nan 8.360 nan 0.000 0.545 187 L N -0.883 120.096 121.223 -0.406 0.000 2.590 187 L HA 0.077 4.441 4.340 0.041 0.000 0.181 187 L C 1.079 177.994 176.870 0.076 0.000 1.134 187 L CA 0.139 54.890 54.840 -0.148 0.000 0.850 187 L CB 0.157 42.196 42.059 -0.034 0.000 1.172 187 L HN -0.156 nan 8.230 nan 0.000 0.498 188 D N -0.088 120.348 120.400 0.059 0.000 2.407 188 D HA -0.137 4.528 4.640 0.041 0.000 0.234 188 D C 1.674 178.003 176.300 0.048 0.000 1.029 188 D CA 0.537 54.557 54.000 0.033 0.000 0.937 188 D CB 0.187 40.919 40.800 -0.112 0.000 0.882 188 D HN 0.185 nan 8.370 nan 0.000 0.531 189 R N -1.374 119.183 120.500 0.096 0.000 2.086 189 R HA 0.000 4.365 4.340 0.041 0.000 0.194 189 R C 1.446 177.891 176.300 0.241 0.000 1.312 189 R CA -0.116 56.064 56.100 0.134 0.000 1.145 189 R CB -0.474 29.920 30.300 0.156 0.000 1.050 189 R HN -0.040 nan 8.270 nan 0.000 0.479 190 W N 1.692 123.017 121.300 0.042 0.000 2.274 190 W HA -0.209 4.476 4.660 0.042 0.000 0.338 190 W C 1.868 178.439 176.519 0.086 0.000 1.348 190 W CA 1.756 59.145 57.345 0.072 0.000 1.202 190 W CB -1.352 28.164 29.460 0.092 0.000 1.116 190 W HN 0.410 nan 8.180 nan 0.000 0.473 191 A N -0.066 122.991 122.820 0.394 0.000 2.190 191 A HA 0.413 4.758 4.320 0.041 0.000 0.226 191 A C 1.303 178.995 177.584 0.182 0.000 1.402 191 A CA 1.319 53.521 52.037 0.274 0.000 1.288 191 A CB -1.109 18.050 19.000 0.264 0.000 0.833 191 A HN 0.287 nan 8.150 nan 0.000 0.564 192 A N -0.748 122.149 122.820 0.129 0.000 1.935 192 A HA 0.240 4.585 4.320 0.041 0.000 0.202 192 A C 1.503 179.089 177.584 0.003 0.000 1.772 192 A CA 0.489 52.566 52.037 0.065 0.000 1.013 192 A CB -0.033 18.997 19.000 0.049 0.000 1.077 192 A HN 0.386 nan 8.150 nan 0.000 0.565 193 E N -1.204 118.947 120.200 -0.082 0.000 2.418 193 E HA -0.066 4.309 4.350 0.041 0.000 0.197 193 E C -0.888 175.493 176.600 -0.364 0.000 1.026 193 E CA 0.648 56.891 56.400 -0.261 0.000 0.862 193 E CB -0.006 29.444 29.700 -0.416 0.000 0.799 193 E HN 0.577 nan 8.360 nan 0.000 0.518 194 Y N -0.023 120.300 120.300 0.038 0.000 2.488 194 Y HA 0.188 4.762 4.550 0.040 0.000 0.330 194 Y C -1.939 173.992 175.900 0.052 0.000 1.013 194 Y CA -3.147 54.968 58.100 0.025 0.000 1.304 194 Y CB 1.086 39.539 38.460 -0.011 0.000 1.098 194 Y HN -0.033 nan 8.280 nan 0.000 0.498 195 P HA -0.050 nan 4.420 nan 0.000 0.199 195 P C 0.803 178.179 177.300 0.126 0.000 1.059 195 P CA 1.171 64.350 63.100 0.131 0.000 0.723 195 P CB 0.463 32.217 31.700 0.090 0.000 0.680 196 D N -0.742 119.716 120.400 0.097 0.000 2.407 196 D HA -0.257 4.407 4.640 0.041 0.000 0.197 196 D C 1.692 178.054 176.300 0.102 0.000 1.024 196 D CA 1.579 55.628 54.000 0.082 0.000 0.924 196 D CB -0.828 40.000 40.800 0.047 0.000 0.888 196 D HN 0.087 nan 8.370 nan 0.000 0.456 197 R N -0.408 120.159 120.500 0.111 0.000 2.064 197 R HA 0.206 4.570 4.340 0.041 0.000 0.228 197 R C 0.967 177.343 176.300 0.127 0.000 1.144 197 R CA 0.369 56.527 56.100 0.096 0.000 0.932 197 R CB -1.052 29.277 30.300 0.049 0.000 0.833 197 R HN 0.364 nan 8.270 nan 0.000 0.429 198 L N 0.419 121.735 121.223 0.156 0.000 2.354 198 L HA 0.400 4.765 4.340 0.041 0.000 0.269 198 L C -1.145 175.831 176.870 0.177 0.000 1.005 198 L CA -0.352 54.594 54.840 0.176 0.000 0.819 198 L CB 2.032 44.205 42.059 0.191 0.000 1.311 198 L HN -0.089 nan 8.230 nan 0.000 0.423 199 K N 4.302 124.810 120.400 0.180 0.000 2.507 199 K HA 0.526 4.870 4.320 0.041 0.000 0.253 199 K C -0.938 175.763 176.600 0.167 0.000 0.969 199 K CA -0.722 55.648 56.287 0.138 0.000 0.908 199 K CB 1.665 34.162 32.500 -0.006 0.000 1.127 199 K HN 0.589 nan 8.250 nan 0.000 0.437 200 V N -0.003 120.032 119.914 0.201 0.000 3.036 200 V HA 0.555 4.699 4.120 0.041 0.000 0.308 200 V C -0.410 175.848 176.094 0.272 0.000 1.070 200 V CA -0.659 61.751 62.300 0.184 0.000 1.056 200 V CB 1.204 33.237 31.823 0.350 0.000 1.084 200 V HN 0.883 nan 8.190 nan 0.000 0.471 201 W N 3.412 124.595 121.300 -0.195 0.000 3.953 201 W HA 0.522 5.198 4.660 0.027 0.000 0.286 201 W C -2.877 173.424 176.519 -0.363 0.000 1.256 201 W CA -0.635 56.620 57.345 -0.149 0.000 1.244 201 W CB 1.957 31.246 29.460 -0.285 0.000 1.262 201 W HN 0.683 nan 8.180 nan 0.000 0.522 202 Y N 3.949 123.463 120.300 -1.311 0.000 2.338 202 Y HA 0.540 5.112 4.550 0.038 0.000 0.333 202 Y C 0.042 175.721 175.900 -0.369 0.000 0.968 202 Y CA -1.164 56.554 58.100 -0.637 0.000 1.123 202 Y CB 1.530 39.627 38.460 -0.605 0.000 1.165 202 Y HN 0.048 nan 8.280 nan 0.000 0.452 203 V N 5.487 125.480 119.914 0.132 0.000 2.555 203 V HA 0.682 4.827 4.120 0.041 0.000 0.302 203 V C -0.334 175.871 176.094 0.185 0.000 1.038 203 V CA -0.923 61.568 62.300 0.319 0.000 0.887 203 V CB 1.811 33.866 31.823 0.388 0.000 0.991 203 V HN 0.650 nan 8.190 nan 0.000 0.434 204 I N -0.596 120.075 120.570 0.167 0.000 2.627 204 I HA 0.554 4.748 4.170 0.041 0.000 0.288 204 I C 0.115 176.234 176.117 0.003 0.000 1.202 204 I CA -0.621 60.677 61.300 -0.004 0.000 1.050 204 I CB 1.890 39.755 38.000 -0.226 0.000 1.264 204 I HN 0.307 nan 8.210 nan 0.000 0.429 205 D N 2.449 122.866 120.400 0.028 0.000 2.137 205 D HA -0.201 4.463 4.640 0.041 0.000 0.189 205 D C 0.674 176.965 176.300 -0.015 0.000 0.998 205 D CA 1.920 55.946 54.000 0.043 0.000 0.839 205 D CB 0.184 40.992 40.800 0.013 0.000 0.962 205 D HN 0.719 nan 8.370 nan 0.000 0.446 206 Q N 0.167 119.926 119.800 -0.069 0.000 2.241 206 Q HA 0.409 4.774 4.340 0.041 0.000 0.254 206 Q C -1.463 174.435 176.000 -0.171 0.000 0.917 206 Q CA -0.389 55.360 55.803 -0.090 0.000 0.919 206 Q CB 1.633 30.324 28.738 -0.079 0.000 1.237 206 Q HN -0.097 nan 8.270 nan 0.000 0.434 207 V N 6.019 125.832 119.914 -0.169 0.000 2.250 207 V HA 0.110 4.255 4.120 0.041 0.000 0.268 207 V C 0.579 176.575 176.094 -0.163 0.000 1.043 207 V CA -0.358 61.787 62.300 -0.258 0.000 0.814 207 V CB 0.888 32.570 31.823 -0.234 0.000 1.072 207 V HN 0.861 nan 8.190 nan 0.000 0.451 208 K N 2.622 122.923 120.400 -0.165 0.000 2.034 208 K HA -0.100 4.245 4.320 0.041 0.000 0.214 208 K C 0.857 177.414 176.600 -0.071 0.000 1.051 208 K CA 1.458 57.683 56.287 -0.102 0.000 0.931 208 K CB 0.053 32.493 32.500 -0.100 0.000 0.715 208 K HN 0.349 nan 8.250 nan 0.000 0.446 209 R N 0.370 120.826 120.500 -0.073 0.000 2.396 209 R HA 0.135 4.499 4.340 0.041 0.000 0.292 209 R C -2.223 174.082 176.300 0.008 0.000 1.240 209 R CA -1.579 54.506 56.100 -0.026 0.000 1.270 209 R CB 1.266 31.559 30.300 -0.012 0.000 1.108 209 R HN -0.037 nan 8.270 nan 0.000 0.573 210 P HA -0.228 nan 4.420 nan 0.000 0.218 210 P C 0.601 177.941 177.300 0.066 0.000 1.148 210 P CA 1.150 64.282 63.100 0.052 0.000 0.822 210 P CB 0.342 32.063 31.700 0.035 0.000 0.784 211 E N -0.498 119.727 120.200 0.042 0.000 2.472 211 E HA -0.178 4.197 4.350 0.041 0.000 0.200 211 E C 1.656 178.284 176.600 0.046 0.000 1.046 211 E CA 1.020 57.443 56.400 0.038 0.000 0.871 211 E CB -0.727 28.987 29.700 0.023 0.000 0.806 211 E HN 0.158 nan 8.360 nan 0.000 0.533 212 E N 0.984 121.224 120.200 0.067 0.000 2.122 212 E HA 0.153 4.527 4.350 0.041 0.000 0.190 212 E C 0.470 177.128 176.600 0.096 0.000 0.977 212 E CA 1.219 57.668 56.400 0.080 0.000 0.820 212 E CB 0.232 29.997 29.700 0.109 0.000 0.770 212 E HN 0.356 nan 8.360 nan 0.000 0.462 213 G N 0.367 109.248 108.800 0.135 0.000 2.662 213 G HA2 -0.193 3.791 3.960 0.041 0.000 0.558 213 G HA3 -0.193 3.791 3.960 0.041 0.000 0.558 213 G C -0.915 174.100 174.900 0.191 0.000 1.081 213 G CA -0.271 44.902 45.100 0.122 0.000 1.261 213 G HN 0.137 nan 8.290 nan 0.000 0.559 214 W N 3.657 124.952 121.300 -0.009 0.000 2.316 214 W HA 0.475 5.155 4.660 0.032 0.000 0.311 214 W C 0.947 177.448 176.519 -0.030 0.000 1.217 214 W CA -0.289 57.055 57.345 -0.002 0.000 1.199 214 W CB 1.041 30.516 29.460 0.025 0.000 1.202 214 W HN 0.625 nan 8.180 nan 0.000 0.528 215 K N 3.117 123.107 120.400 -0.683 0.000 2.481 215 K HA 0.110 4.454 4.320 0.041 0.000 0.210 215 K C -0.534 175.642 176.600 -0.706 0.000 1.161 215 K CA -0.165 55.779 56.287 -0.572 0.000 1.023 215 K CB 0.115 32.269 32.500 -0.576 0.000 0.971 215 K HN 0.240 nan 8.250 nan 0.000 0.577 216 Y N 1.944 121.573 120.300 -1.119 0.000 2.453 216 Y HA 0.335 4.906 4.550 0.036 0.000 0.344 216 Y C 0.862 176.745 175.900 -0.028 0.000 1.323 216 Y CA -0.998 56.556 58.100 -0.910 0.000 1.526 216 Y CB 0.644 38.347 38.460 -1.261 0.000 1.603 216 Y HN -0.161 nan 8.280 nan 0.000 0.563 217 S N 0.116 116.141 115.700 0.542 0.000 2.572 217 S HA 0.278 4.772 4.470 0.041 0.000 0.279 217 S C -0.787 174.180 174.600 0.611 0.000 1.341 217 S CA -0.509 58.138 58.200 0.745 0.000 1.043 217 S CB 0.273 64.025 63.200 0.920 0.000 0.887 217 S HN 0.319 nan 8.310 nan 0.000 0.516 218 V N 3.076 123.247 119.914 0.430 0.000 2.305 218 V HA 0.732 4.876 4.120 0.041 0.000 0.275 218 V C 0.689 176.911 176.094 0.214 0.000 1.020 218 V CA 0.421 62.887 62.300 0.276 0.000 0.811 218 V CB 0.011 31.974 31.823 0.233 0.000 1.031 218 V HN 1.185 nan 8.190 nan 0.000 0.439 219 G N 4.528 113.458 108.800 0.217 0.000 2.292 219 G HA2 0.158 4.143 3.960 0.041 0.000 0.194 219 G HA3 0.158 4.143 3.960 0.041 0.000 0.194 219 G C -1.124 174.005 174.900 0.382 0.000 1.329 219 G CA -0.010 45.260 45.100 0.283 0.000 1.100 219 G HN 0.893 nan 8.290 nan 0.000 0.470 220 F N -0.071 119.938 119.950 0.099 0.000 2.654 220 F HA 0.816 5.362 4.527 0.032 0.000 0.334 220 F C 0.525 176.394 175.800 0.115 0.000 1.078 220 F CA -1.352 56.707 58.000 0.098 0.000 0.986 220 F CB 0.685 39.729 39.000 0.074 0.000 1.362 220 F HN 0.967 nan 8.300 nan 0.000 0.498 221 V N 0.595 120.626 119.914 0.195 0.000 2.509 221 V HA 0.502 4.646 4.120 0.041 0.000 0.297 221 V C -0.159 175.869 176.094 -0.110 0.000 1.014 221 V CA 0.296 62.632 62.300 0.060 0.000 1.127 221 V CB -0.914 30.985 31.823 0.127 0.000 0.925 221 V HN 1.060 nan 8.190 nan 0.000 0.480 222 T N 0.141 114.621 114.554 -0.123 0.000 2.903 222 T HA 0.447 4.821 4.350 0.041 0.000 0.299 222 T C 0.578 175.227 174.700 -0.086 0.000 1.093 222 T CA -0.042 61.967 62.100 -0.152 0.000 1.002 222 T CB 2.017 70.747 68.868 -0.229 0.000 1.127 222 T HN 0.731 nan 8.240 nan 0.000 0.488 223 E N 1.131 121.289 120.200 -0.071 0.000 2.108 223 E HA -0.298 4.077 4.350 0.041 0.000 0.203 223 E C 2.230 178.778 176.600 -0.086 0.000 1.022 223 E CA 1.991 58.355 56.400 -0.060 0.000 0.823 223 E CB -0.485 29.188 29.700 -0.044 0.000 0.744 223 E HN 0.787 nan 8.360 nan 0.000 0.456 224 A N 0.066 122.830 122.820 -0.093 0.000 1.940 224 A HA -0.165 4.180 4.320 0.041 0.000 0.219 224 A C 2.353 179.826 177.584 -0.185 0.000 1.176 224 A CA 1.716 53.682 52.037 -0.119 0.000 0.631 224 A CB -0.479 18.467 19.000 -0.090 0.000 0.814 224 A HN 0.240 nan 8.150 nan 0.000 0.446 225 V N -0.888 118.940 119.914 -0.143 0.000 2.407 225 V HA -0.128 4.017 4.120 0.041 0.000 0.245 225 V C 2.123 178.088 176.094 -0.214 0.000 1.041 225 V CA 1.311 63.506 62.300 -0.176 0.000 1.040 225 V CB -0.783 31.046 31.823 0.010 0.000 0.671 225 V HN 0.415 nan 8.190 nan 0.000 0.455 226 L N -0.201 120.952 121.223 -0.117 0.000 2.622 226 L HA 0.051 4.415 4.340 0.041 0.000 0.233 226 L C 2.287 179.093 176.870 -0.107 0.000 1.156 226 L CA 1.301 56.088 54.840 -0.089 0.000 0.866 226 L CB -0.817 41.213 42.059 -0.049 0.000 0.980 226 L HN 0.176 nan 8.230 nan 0.000 0.448 227 R N -0.197 120.203 120.500 -0.166 0.000 2.051 227 R HA 0.197 4.562 4.340 0.041 0.000 0.218 227 R C 0.294 176.473 176.300 -0.202 0.000 1.188 227 R CA 0.487 56.501 56.100 -0.143 0.000 0.992 227 R CB 0.073 30.294 30.300 -0.131 0.000 0.883 227 R HN 0.322 nan 8.270 nan 0.000 0.444 228 E N 1.161 121.129 120.200 -0.387 0.000 2.115 228 E HA 0.188 4.562 4.350 0.041 0.000 0.282 228 E C -0.651 175.385 176.600 -0.940 0.000 0.987 228 E CA -0.053 56.052 56.400 -0.492 0.000 0.797 228 E CB 0.691 30.093 29.700 -0.497 0.000 1.086 228 E HN 0.297 nan 8.360 nan 0.000 0.397 229 H N -0.418 118.525 119.070 -0.211 0.000 3.920 229 H HA -0.058 4.520 4.556 0.037 0.000 0.143 229 H C -0.849 174.482 175.328 0.005 0.000 0.676 229 H CA 0.108 56.032 56.048 -0.208 0.000 1.179 229 H CB -0.915 28.582 29.762 -0.441 0.000 0.696 229 H HN 0.224 nan 8.280 nan 0.000 0.614 230 V N 3.170 123.169 119.914 0.142 0.000 2.808 230 V HA 0.491 4.636 4.120 0.041 0.000 0.308 230 V C -1.956 174.274 176.094 0.227 0.000 1.099 230 V CA -1.236 61.188 62.300 0.207 0.000 0.920 230 V CB 3.222 35.084 31.823 0.064 0.000 1.014 230 V HN -0.046 nan 8.190 nan 0.000 0.425 231 P HA 0.285 nan 4.420 nan 0.000 0.279 231 P C -0.598 176.779 177.300 0.129 0.000 1.282 231 P CA -0.458 62.717 63.100 0.126 0.000 0.788 231 P CB 1.135 32.792 31.700 -0.072 0.000 1.139 232 E N -1.169 119.062 120.200 0.053 0.000 2.366 232 E HA 0.278 4.653 4.350 0.041 0.000 0.266 232 E C 1.049 177.559 176.600 -0.149 0.000 1.051 232 E CA -0.314 56.095 56.400 0.015 0.000 0.884 232 E CB 0.548 30.240 29.700 -0.013 0.000 1.006 232 E HN 0.530 nan 8.360 nan 0.000 0.417 233 G N 2.717 111.332 108.800 -0.309 0.000 2.615 233 G HA2 0.204 4.189 3.960 0.041 0.000 0.213 233 G HA3 0.204 4.189 3.960 0.041 0.000 0.213 233 G C 0.960 175.597 174.900 -0.439 0.000 1.215 233 G CA 0.716 45.282 45.100 -0.889 0.000 0.843 233 G HN 0.932 nan 8.290 nan 0.000 0.571 234 G N 0.707 109.357 108.800 -0.249 0.000 2.704 234 G HA2 -0.297 3.687 3.960 0.041 0.000 0.344 234 G HA3 -0.297 3.687 3.960 0.041 0.000 0.344 234 G C -0.167 174.649 174.900 -0.141 0.000 1.200 234 G CA 1.056 46.072 45.100 -0.139 0.000 0.962 234 G HN 0.641 nan 8.290 nan 0.000 0.552 235 D N 1.256 121.581 120.400 -0.125 0.000 2.686 235 D HA 0.565 5.230 4.640 0.041 0.000 0.249 235 D C -0.057 176.178 176.300 -0.109 0.000 1.260 235 D CA 0.170 54.109 54.000 -0.101 0.000 0.910 235 D CB 1.471 42.235 40.800 -0.061 0.000 1.323 235 D HN 0.496 nan 8.370 nan 0.000 0.561 236 D N -0.568 119.759 120.400 -0.122 0.000 3.559 236 D HA -0.094 4.570 4.640 0.041 0.000 0.134 236 D C -0.446 175.769 176.300 -0.141 0.000 0.596 236 D CA 0.423 54.358 54.000 -0.107 0.000 0.766 236 D CB -0.363 40.392 40.800 -0.075 0.000 1.384 236 D HN 0.294 nan 8.370 nan 0.000 0.358 237 T N 0.800 115.214 114.554 -0.234 0.000 2.792 237 T HA 0.637 5.011 4.350 0.041 0.000 0.280 237 T C -0.785 173.765 174.700 -0.250 0.000 0.990 237 T CA -0.476 61.472 62.100 -0.253 0.000 0.960 237 T CB 1.684 70.392 68.868 -0.268 0.000 0.939 237 T HN 0.093 nan 8.240 nan 0.000 0.439 238 L N 3.425 124.551 121.223 -0.161 0.000 2.360 238 L HA 0.851 5.216 4.340 0.041 0.000 0.271 238 L C -0.385 176.447 176.870 -0.063 0.000 1.057 238 L CA -0.260 54.490 54.840 -0.149 0.000 0.803 238 L CB 0.996 42.826 42.059 -0.382 0.000 1.207 238 L HN 0.697 nan 8.230 nan 0.000 0.445 239 A N 4.720 127.477 122.820 -0.105 0.000 2.330 239 A HA 0.667 5.012 4.320 0.041 0.000 0.313 239 A C -0.899 176.458 177.584 -0.377 0.000 1.124 239 A CA -0.428 51.444 52.037 -0.275 0.000 0.774 239 A CB 0.704 19.402 19.000 -0.504 0.000 1.198 239 A HN 0.676 nan 8.150 nan 0.000 0.465 240 L N 2.698 123.745 121.223 -0.293 0.000 3.047 240 L HA 0.430 4.794 4.340 0.041 0.000 0.242 240 L C 1.105 177.788 176.870 -0.311 0.000 1.315 240 L CA 0.079 54.802 54.840 -0.195 0.000 1.042 240 L CB 0.103 42.152 42.059 -0.016 0.000 1.420 240 L HN 0.780 nan 8.230 nan 0.000 0.517 241 A N -0.083 122.498 122.820 -0.398 0.000 2.521 241 A HA 0.404 4.749 4.320 0.041 0.000 0.237 241 A C 0.579 178.006 177.584 -0.262 0.000 1.087 241 A CA 0.374 52.252 52.037 -0.264 0.000 0.777 241 A CB 0.324 19.247 19.000 -0.128 0.000 1.035 241 A HN 0.344 nan 8.150 nan 0.000 0.510 242 S N -0.313 115.293 115.700 -0.157 0.000 2.392 242 S HA 0.564 5.059 4.470 0.041 0.000 0.246 242 S C -0.494 174.074 174.600 -0.054 0.000 0.999 242 S CA 0.379 58.474 58.200 -0.175 0.000 1.059 242 S CB 0.025 63.025 63.200 -0.335 0.000 1.194 242 S HN 2.459 nan 8.310 nan 0.000 0.421 243 G N 3.807 112.600 108.800 -0.013 0.000 2.368 243 G HA2 0.509 4.494 3.960 0.041 0.000 0.293 243 G HA3 0.509 4.494 3.960 0.041 0.000 0.293 243 G C -3.454 171.454 174.900 0.013 0.000 1.467 243 G CA -0.705 44.399 45.100 0.006 0.000 0.804 243 G HN 0.431 nan 8.290 nan 0.000 0.535 244 P HA 0.093 nan 4.420 nan 0.000 0.259 244 P C -1.994 175.312 177.300 0.009 0.000 1.163 244 P CA -0.465 62.648 63.100 0.021 0.000 0.760 244 P CB 0.698 32.420 31.700 0.036 0.000 0.762 245 P HA -0.199 nan 4.420 nan 0.000 0.220 245 P C -0.934 176.301 177.300 -0.109 0.000 1.155 245 P CA 2.573 65.642 63.100 -0.051 0.000 0.880 245 P CB -1.534 30.143 31.700 -0.038 0.000 0.790 246 P HA -0.128 nan 4.420 nan 0.000 0.218 246 P C 1.335 178.632 177.300 -0.004 0.000 1.149 246 P CA 1.387 64.479 63.100 -0.014 0.000 0.817 246 P CB -0.514 31.376 31.700 0.317 0.000 0.785 247 M N -0.516 119.117 119.600 0.055 0.000 2.781 247 M HA 0.089 4.594 4.480 0.041 0.000 0.208 247 M C 0.577 176.895 176.300 0.030 0.000 1.231 247 M CA 0.568 55.923 55.300 0.092 0.000 1.029 247 M CB -0.811 31.841 32.600 0.086 0.000 1.753 247 M HN -0.054 nan 8.290 nan 0.000 0.448 248 I N -2.373 118.142 120.570 -0.090 0.000 4.505 248 I HA -0.139 4.056 4.170 0.041 0.000 0.294 248 I C 1.781 177.711 176.117 -0.312 0.000 1.144 248 I CA 0.061 61.273 61.300 -0.147 0.000 1.325 248 I CB -0.037 37.887 38.000 -0.126 0.000 1.663 248 I HN 0.206 nan 8.210 nan 0.000 0.454 249 Q N 1.490 120.970 119.800 -0.534 0.000 2.061 249 Q HA -0.165 4.199 4.340 0.041 0.000 0.204 249 Q C 1.677 177.283 176.000 -0.658 0.000 0.984 249 Q CA 2.405 57.742 55.803 -0.775 0.000 0.846 249 Q CB 0.102 28.041 28.738 -1.332 0.000 0.902 249 Q HN 0.528 nan 8.270 nan 0.000 0.421 250 F N -1.840 118.116 119.950 0.010 0.000 2.731 250 F HA 0.422 4.973 4.527 0.041 0.000 0.298 250 F C 0.557 176.389 175.800 0.053 0.000 1.106 250 F CA 0.048 58.068 58.000 0.034 0.000 1.329 250 F CB 0.706 39.743 39.000 0.062 0.000 1.100 250 F HN -0.026 nan 8.300 nan 0.000 0.592 251 A N 0.306 123.224 122.820 0.164 0.000 3.453 251 A HA 0.683 5.027 4.320 0.041 0.000 0.262 251 A C 0.129 177.775 177.584 0.102 0.000 1.026 251 A CA -0.015 52.110 52.037 0.148 0.000 0.938 251 A CB -0.239 18.900 19.000 0.232 0.000 1.246 251 A HN 0.388 nan 8.150 nan 0.000 0.546 252 I N -1.910 118.696 120.570 0.061 0.000 5.451 252 I HA -0.092 4.102 4.170 0.041 0.000 0.324 252 I C 1.432 177.595 176.117 0.076 0.000 0.941 252 I CA 0.754 62.126 61.300 0.120 0.000 1.700 252 I CB -0.092 38.019 38.000 0.184 0.000 2.427 252 I HN 0.267 nan 8.210 nan 0.000 0.804 253 S N 2.111 117.737 115.700 -0.122 0.000 2.441 253 S HA 0.128 4.623 4.470 0.041 0.000 0.224 253 S C -1.276 173.272 174.600 -0.087 0.000 1.043 253 S CA 0.822 58.884 58.200 -0.230 0.000 0.948 253 S CB -0.446 62.509 63.200 -0.408 0.000 0.810 253 S HN 0.397 nan 8.310 nan 0.000 0.504 254 P HA -0.010 nan 4.420 nan 0.000 0.213 254 P C 0.419 177.729 177.300 0.017 0.000 1.169 254 P CA 1.173 64.275 63.100 0.003 0.000 0.885 254 P CB -0.299 31.425 31.700 0.040 0.000 0.779 255 N N -0.080 118.633 118.700 0.021 0.000 2.244 255 N HA -0.052 4.713 4.740 0.041 0.000 0.183 255 N C 2.023 177.540 175.510 0.013 0.000 1.016 255 N CA 0.387 53.446 53.050 0.014 0.000 0.866 255 N CB -0.425 38.066 38.487 0.006 0.000 0.980 255 N HN 0.075 nan 8.380 nan 0.000 0.430 256 L N 0.721 121.951 121.223 0.012 0.000 2.341 256 L HA -0.019 4.345 4.340 0.041 0.000 0.214 256 L C 2.295 179.197 176.870 0.053 0.000 1.115 256 L CA 0.751 55.588 54.840 -0.006 0.000 0.820 256 L CB -0.013 42.029 42.059 -0.029 0.000 0.944 256 L HN 0.245 nan 8.230 nan 0.000 0.452 257 E N 0.598 120.827 120.200 0.048 0.000 2.152 257 E HA -0.224 4.150 4.350 0.041 0.000 0.192 257 E C 2.078 178.713 176.600 0.059 0.000 0.983 257 E CA 0.989 57.423 56.400 0.057 0.000 0.818 257 E CB 0.259 29.973 29.700 0.022 0.000 0.758 257 E HN 0.456 nan 8.360 nan 0.000 0.467 258 K N -0.206 120.221 120.400 0.044 0.000 2.243 258 K HA 0.001 4.346 4.320 0.041 0.000 0.201 258 K C 1.393 178.024 176.600 0.051 0.000 1.051 258 K CA 0.555 56.867 56.287 0.040 0.000 0.970 258 K CB -0.079 32.436 32.500 0.025 0.000 0.755 258 K HN 0.099 nan 8.250 nan 0.000 0.465 259 M N 2.450 122.087 119.600 0.063 0.000 2.964 259 M HA 0.064 4.568 4.480 0.041 0.000 0.195 259 M C -0.727 175.657 176.300 0.141 0.000 1.214 259 M CA 0.233 55.584 55.300 0.084 0.000 1.151 259 M CB -0.336 32.308 32.600 0.073 0.000 1.747 259 M HN -0.013 nan 8.290 nan 0.000 0.438 260 K N 0.201 120.665 120.400 0.107 0.000 4.116 260 K HA -0.215 4.129 4.320 0.041 0.000 0.277 260 K C -1.286 175.390 176.600 0.127 0.000 0.835 260 K CA 1.110 57.452 56.287 0.091 0.000 0.740 260 K CB -1.671 30.855 32.500 0.043 0.000 1.714 260 K HN 0.433 nan 8.250 nan 0.000 0.433 261 Y N -0.917 119.392 120.300 0.015 0.000 2.638 261 Y HA 0.395 4.972 4.550 0.045 0.000 0.339 261 Y C -0.258 175.660 175.900 0.030 0.000 1.084 261 Y CA -1.387 56.724 58.100 0.017 0.000 1.068 261 Y CB 1.848 40.325 38.460 0.028 0.000 1.294 261 Y HN 0.158 nan 8.280 nan 0.000 0.480 262 D N 1.885 122.441 120.400 0.260 0.000 2.303 262 D HA 0.243 4.907 4.640 0.041 0.000 0.236 262 D C 0.124 176.587 176.300 0.272 0.000 1.068 262 D CA -0.167 53.941 54.000 0.179 0.000 0.830 262 D CB 1.748 42.587 40.800 0.065 0.000 1.109 262 D HN 0.540 nan 8.370 nan 0.000 0.496 263 M N 3.078 122.802 119.600 0.207 0.000 2.384 263 M HA 0.242 4.747 4.480 0.041 0.000 0.258 263 M C 1.623 178.024 176.300 0.167 0.000 1.130 263 M CA 0.955 56.382 55.300 0.212 0.000 1.187 263 M CB -0.650 32.007 32.600 0.095 0.000 1.307 263 M HN 0.457 nan 8.290 nan 0.000 0.468 264 A N 0.567 123.447 122.820 0.099 0.000 1.823 264 A HA -0.201 4.143 4.320 0.041 0.000 0.214 264 A C 1.872 179.514 177.584 0.097 0.000 1.227 264 A CA 2.155 54.239 52.037 0.078 0.000 0.616 264 A CB -1.514 17.516 19.000 0.051 0.000 0.874 264 A HN 0.683 nan 8.150 nan 0.000 0.455 265 N N -0.376 118.370 118.700 0.077 0.000 2.242 265 N HA -0.156 4.609 4.740 0.041 0.000 0.193 265 N C 0.499 176.052 175.510 0.072 0.000 1.000 265 N CA 1.565 54.655 53.050 0.065 0.000 0.885 265 N CB -0.130 38.382 38.487 0.042 0.000 0.988 265 N HN 0.440 nan 8.380 nan 0.000 0.444 266 S N -1.185 114.578 115.700 0.105 0.000 2.904 266 S HA 0.120 4.615 4.470 0.041 0.000 0.260 266 S C -0.526 174.148 174.600 0.122 0.000 1.000 266 S CA -0.664 57.585 58.200 0.082 0.000 1.274 266 S CB 0.295 63.505 63.200 0.017 0.000 1.196 266 S HN 0.194 nan 8.310 nan 0.000 0.678 267 F N 5.198 125.180 119.950 0.052 0.000 2.468 267 F HA 0.409 4.958 4.527 0.037 0.000 0.356 267 F C 0.154 175.984 175.800 0.051 0.000 1.167 267 F CA -0.893 57.129 58.000 0.037 0.000 1.135 267 F CB 0.302 39.311 39.000 0.016 0.000 1.197 267 F HN 0.020 nan 8.300 nan 0.000 0.569 268 V N 5.734 125.718 119.914 0.116 0.000 2.532 268 V HA 0.840 4.984 4.120 0.041 0.000 0.295 268 V C -0.538 175.703 176.094 0.245 0.000 1.041 268 V CA -0.733 61.698 62.300 0.219 0.000 0.926 268 V CB 1.103 33.009 31.823 0.138 0.000 0.992 268 V HN 0.661 nan 8.190 nan 0.000 0.457 269 V N 3.978 124.125 119.914 0.388 0.000 3.007 269 V HA 1.041 5.185 4.120 0.041 0.000 0.311 269 V C -0.887 175.520 176.094 0.522 0.000 1.120 269 V CA -0.507 61.971 62.300 0.296 0.000 0.980 269 V CB 1.783 33.764 31.823 0.263 0.000 1.033 269 V HN 1.916 nan 8.190 nan 0.000 0.429 270 F N 0.000 120.015 119.950 0.108 0.000 2.286 270 F HA 0.000 4.554 4.527 0.045 0.000 0.279 270 F CA 0.000 58.051 58.000 0.085 0.000 1.383 270 F CB 0.000 39.072 39.000 0.119 0.000 1.145 270 F HN 0.000 nan 8.300 nan 0.000 0.574