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 2jdl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSFRLSGAT SSSYGVFISN LRKALPNERK LYDIPLLRSS LPGSQRYALI DATA SEQUENCE HLTNYADETI SVAIDVTNVY IMGYRAGDTS YFFNEASATE AAKYVFKDAM DATA SEQUENCE RKVTLPYSGN YERLQTAAGK IRENIPLGLP ALDSAITTLF YYNANSAASA DATA SEQUENCE LMVLIQSTSE AARYKFIEQQ IGKRVDKTFL PSLAIISLEN SWSALSKQIQ DATA SEQUENCE IASTNNGQFE SPVVLINAQN QRVTITNVDA GVVTSNIALL LNRNNMA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.433 176.300 0.221 0.000 1.140 1 M CA 0.000 55.412 55.300 0.186 0.000 0.988 1 M CB 0.000 32.669 32.600 0.115 0.000 1.302 2 V N 2.174 122.224 119.914 0.226 0.000 2.488 2 V HA 0.403 4.552 4.120 0.048 0.000 0.277 2 V C 0.305 176.619 176.094 0.367 0.000 1.046 2 V CA 0.301 62.759 62.300 0.264 0.000 0.986 2 V CB 1.203 33.149 31.823 0.205 0.000 0.989 2 V HN 0.299 nan 8.190 nan 0.000 0.475 3 S N 4.449 120.360 115.700 0.352 0.000 2.548 3 S HA 0.786 5.284 4.470 0.048 0.000 0.286 3 S C -1.137 173.601 174.600 0.231 0.000 1.098 3 S CA -0.453 57.918 58.200 0.285 0.000 0.930 3 S CB 1.966 65.284 63.200 0.197 0.000 1.070 3 S HN 0.570 nan 8.310 nan 0.000 0.480 4 F N 2.902 122.727 119.950 -0.208 0.000 2.573 4 F HA 0.513 5.062 4.527 0.036 0.000 0.316 4 F C -0.947 174.714 175.800 -0.233 0.000 1.148 4 F CA -0.818 56.940 58.000 -0.404 0.000 0.940 4 F CB 1.182 39.433 39.000 -1.249 0.000 1.214 4 F HN 0.457 nan 8.300 nan 0.000 0.448 5 R N 7.307 127.396 120.500 -0.685 0.000 2.255 5 R HA 0.343 4.712 4.340 0.048 0.000 0.326 5 R C 0.382 176.165 176.300 -0.861 0.000 0.986 5 R CA -0.746 55.007 56.100 -0.579 0.000 0.847 5 R CB 1.603 31.733 30.300 -0.284 0.000 1.111 5 R HN 0.688 nan 8.270 nan 0.000 0.452 6 L N 1.146 121.992 121.223 -0.629 0.000 2.201 6 L HA -0.024 4.344 4.340 0.048 0.000 0.212 6 L C 0.481 177.330 176.870 -0.035 0.000 1.105 6 L CA 1.388 55.977 54.840 -0.417 0.000 0.775 6 L CB -0.502 41.316 42.059 -0.402 0.000 0.913 6 L HN 0.503 nan 8.230 nan 0.000 0.440 7 S N 0.203 115.902 115.700 -0.002 0.000 2.443 7 S HA 0.363 4.862 4.470 0.048 0.000 0.284 7 S C 1.192 175.773 174.600 -0.032 0.000 1.206 7 S CA 0.444 58.684 58.200 0.067 0.000 1.074 7 S CB 0.521 63.741 63.200 0.034 0.000 0.963 7 S HN 0.585 nan 8.310 nan 0.000 0.501 8 G N 2.343 111.127 108.800 -0.027 0.000 2.136 8 G HA2 -0.153 3.835 3.960 0.048 0.000 0.242 8 G HA3 -0.153 3.835 3.960 0.048 0.000 0.242 8 G C 0.177 175.081 174.900 0.008 0.000 0.989 8 G CA -0.239 44.845 45.100 -0.026 0.000 0.682 8 G HN 1.146 nan 8.290 nan 0.000 0.522 9 A N 0.450 123.284 122.820 0.024 0.000 2.488 9 A HA 0.686 5.034 4.320 0.048 0.000 0.249 9 A C 0.949 178.615 177.584 0.137 0.000 1.083 9 A CA 1.277 53.368 52.037 0.091 0.000 0.768 9 A CB 0.239 19.306 19.000 0.113 0.000 1.017 9 A HN 1.801 nan 8.150 nan 0.000 0.496 10 T N -0.330 114.332 114.554 0.180 0.000 2.950 10 T HA 0.471 4.849 4.350 0.048 0.000 0.288 10 T C 1.197 176.015 174.700 0.196 0.000 1.035 10 T CA -0.001 62.186 62.100 0.145 0.000 1.028 10 T CB 1.318 70.251 68.868 0.108 0.000 1.109 10 T HN 0.438 nan 8.240 nan 0.000 0.514 11 S N 0.997 116.779 115.700 0.136 0.000 2.380 11 S HA -0.192 4.306 4.470 0.048 0.000 0.229 11 S C 2.215 176.919 174.600 0.173 0.000 1.043 11 S CA 1.834 60.121 58.200 0.146 0.000 1.038 11 S CB -0.755 62.491 63.200 0.076 0.000 0.872 11 S HN 0.862 nan 8.310 nan 0.000 0.456 12 S N 1.478 117.259 115.700 0.135 0.000 2.368 12 S HA -0.125 4.373 4.470 0.048 0.000 0.224 12 S C 2.127 176.822 174.600 0.158 0.000 1.029 12 S CA 1.746 60.017 58.200 0.119 0.000 0.988 12 S CB -0.502 62.752 63.200 0.089 0.000 0.838 12 S HN 0.678 nan 8.310 nan 0.000 0.462 13 S N -0.509 115.323 115.700 0.221 0.000 2.428 13 S HA -0.078 4.421 4.470 0.048 0.000 0.230 13 S C 1.794 176.625 174.600 0.385 0.000 1.014 13 S CA 0.812 59.187 58.200 0.291 0.000 0.957 13 S CB -0.850 62.531 63.200 0.301 0.000 0.784 13 S HN 0.692 nan 8.310 nan 0.000 0.499 14 Y N 2.648 123.076 120.300 0.214 0.000 2.263 14 Y HA 0.196 4.775 4.550 0.048 0.000 0.292 14 Y C 2.393 178.284 175.900 -0.015 0.000 1.130 14 Y CA 0.861 58.949 58.100 -0.021 0.000 1.179 14 Y CB -0.958 37.507 38.460 0.009 0.000 0.998 14 Y HN 0.300 nan 8.280 nan 0.000 0.532 15 G N -0.666 108.117 108.800 -0.028 0.000 2.402 15 G HA2 -0.203 3.785 3.960 0.048 0.000 0.216 15 G HA3 -0.203 3.785 3.960 0.048 0.000 0.216 15 G C 1.737 176.569 174.900 -0.113 0.000 1.162 15 G CA 1.161 46.192 45.100 -0.115 0.000 0.777 15 G HN 0.334 nan 8.290 nan 0.000 0.539 16 V N 0.577 120.487 119.914 -0.006 0.000 2.407 16 V HA -0.152 3.996 4.120 0.048 0.000 0.248 16 V C 2.332 178.440 176.094 0.022 0.000 1.055 16 V CA 1.827 64.143 62.300 0.026 0.000 1.049 16 V CB -0.593 31.286 31.823 0.094 0.000 0.662 16 V HN 0.399 nan 8.190 nan 0.000 0.455 17 F N 0.587 120.433 119.950 -0.173 0.000 2.095 17 F HA -0.196 4.349 4.527 0.031 0.000 0.298 17 F C 2.131 177.746 175.800 -0.309 0.000 1.104 17 F CA 1.731 59.576 58.000 -0.258 0.000 1.232 17 F CB -0.288 38.359 39.000 -0.589 0.000 0.987 17 F HN 0.048 nan 8.300 nan 0.000 0.475 18 I N 0.469 120.611 120.570 -0.714 0.000 2.500 18 I HA -0.175 4.023 4.170 0.048 0.000 0.252 18 I C 2.530 178.385 176.117 -0.436 0.000 1.142 18 I CA 1.464 62.310 61.300 -0.756 0.000 1.451 18 I CB -1.713 35.885 38.000 -0.669 0.000 1.093 18 I HN 0.247 nan 8.210 nan 0.000 0.430 19 S N 0.956 116.490 115.700 -0.277 0.000 2.399 19 S HA -0.172 4.327 4.470 0.048 0.000 0.231 19 S C 1.671 176.180 174.600 -0.152 0.000 1.022 19 S CA 1.390 59.488 58.200 -0.171 0.000 0.983 19 S CB -0.915 62.226 63.200 -0.099 0.000 0.803 19 S HN 0.526 nan 8.310 nan 0.000 0.480 20 N N 1.349 119.959 118.700 -0.150 0.000 2.142 20 N HA 0.022 4.791 4.740 0.048 0.000 0.186 20 N C 1.715 177.139 175.510 -0.142 0.000 1.023 20 N CA 0.934 53.930 53.050 -0.091 0.000 0.852 20 N CB -0.281 38.207 38.487 0.002 0.000 0.998 20 N HN 0.210 nan 8.380 nan 0.000 0.424 21 L N 1.926 122.976 121.223 -0.288 0.000 1.989 21 L HA -0.116 4.252 4.340 0.048 0.000 0.211 21 L C 2.047 178.796 176.870 -0.201 0.000 1.071 21 L CA 1.603 56.267 54.840 -0.294 0.000 0.749 21 L CB -0.580 41.152 42.059 -0.544 0.000 0.890 21 L HN 0.010 nan 8.230 nan 0.000 0.431 22 R N -0.263 120.109 120.500 -0.214 0.000 2.094 22 R HA -0.210 4.158 4.340 0.048 0.000 0.239 22 R C 2.390 178.631 176.300 -0.097 0.000 1.137 22 R CA 2.149 58.160 56.100 -0.148 0.000 0.943 22 R CB -0.414 29.800 30.300 -0.142 0.000 0.850 22 R HN 0.364 nan 8.270 nan 0.000 0.433 23 K N -0.235 120.112 120.400 -0.087 0.000 2.211 23 K HA -0.121 4.227 4.320 0.048 0.000 0.204 23 K C 1.748 178.322 176.600 -0.043 0.000 1.047 23 K CA 1.286 57.540 56.287 -0.056 0.000 0.935 23 K CB -0.042 32.431 32.500 -0.045 0.000 0.728 23 K HN 0.204 nan 8.250 nan 0.000 0.452 24 A N 0.723 123.514 122.820 -0.049 0.000 2.235 24 A HA 0.081 4.430 4.320 0.048 0.000 0.208 24 A C 0.595 178.158 177.584 -0.035 0.000 1.172 24 A CA 0.209 52.228 52.037 -0.030 0.000 0.786 24 A CB -0.098 18.890 19.000 -0.021 0.000 0.804 24 A HN 0.100 nan 8.150 nan 0.000 0.479 25 L N 1.373 122.568 121.223 -0.046 0.000 2.264 25 L HA 0.346 4.714 4.340 0.048 0.000 0.289 25 L C -2.382 174.465 176.870 -0.038 0.000 1.044 25 L CA -2.144 52.670 54.840 -0.044 0.000 0.807 25 L CB 1.187 43.215 42.059 -0.051 0.000 1.192 25 L HN 0.021 nan 8.230 nan 0.000 0.425 26 P HA 0.099 nan 4.420 nan 0.000 0.269 26 P C -1.351 175.929 177.300 -0.034 0.000 1.215 26 P CA -0.296 62.782 63.100 -0.037 0.000 0.780 26 P CB 0.401 32.075 31.700 -0.044 0.000 0.898 27 N N -0.671 118.010 118.700 -0.032 0.000 2.265 27 N HA 0.200 4.969 4.740 0.048 0.000 0.300 27 N C 0.450 175.939 175.510 -0.034 0.000 1.148 27 N CA -0.766 52.265 53.050 -0.031 0.000 0.772 27 N CB 0.918 39.388 38.487 -0.027 0.000 1.434 27 N HN 0.128 nan 8.380 nan 0.000 0.481 28 E N 0.075 120.253 120.200 -0.037 0.000 2.106 28 E HA -0.071 4.308 4.350 0.048 0.000 0.192 28 E C 0.052 176.629 176.600 -0.039 0.000 0.984 28 E CA 1.266 57.643 56.400 -0.039 0.000 0.806 28 E CB -0.046 29.628 29.700 -0.044 0.000 0.750 28 E HN 0.847 nan 8.360 nan 0.000 0.458 29 R N -2.400 118.076 120.500 -0.040 0.000 3.084 29 R HA 0.315 4.684 4.340 0.048 0.000 0.280 29 R C -1.102 175.172 176.300 -0.043 0.000 0.935 29 R CA -0.757 55.317 56.100 -0.044 0.000 0.815 29 R CB 0.655 30.923 30.300 -0.053 0.000 1.457 29 R HN -0.276 nan 8.270 nan 0.000 0.499 30 K N 0.430 120.801 120.400 -0.049 0.000 2.221 30 K HA 0.620 4.969 4.320 0.048 0.000 0.243 30 K C -0.990 175.561 176.600 -0.083 0.000 0.968 30 K CA -0.892 55.367 56.287 -0.046 0.000 0.846 30 K CB 1.902 34.384 32.500 -0.030 0.000 1.141 30 K HN 0.356 nan 8.250 nan 0.000 0.434 31 L N 2.758 123.935 121.223 -0.077 0.000 2.376 31 L HA 0.332 4.700 4.340 0.048 0.000 0.275 31 L C -0.948 175.888 176.870 -0.056 0.000 0.987 31 L CA -0.781 53.945 54.840 -0.190 0.000 0.828 31 L CB 0.964 42.920 42.059 -0.171 0.000 1.249 31 L HN 0.670 nan 8.230 nan 0.000 0.409 32 Y N 1.804 122.110 120.300 0.009 0.000 3.929 32 Y HA -0.306 4.272 4.550 0.047 0.000 0.225 32 Y C 0.853 176.762 175.900 0.015 0.000 1.200 32 Y CA 0.887 58.998 58.100 0.018 0.000 1.791 32 Y CB -2.100 36.379 38.460 0.031 0.000 1.561 32 Y HN 0.839 nan 8.280 nan 0.000 0.657 33 D N -1.754 118.692 120.400 0.076 0.000 3.077 33 D HA -0.216 4.453 4.640 0.048 0.000 0.212 33 D C -0.138 176.194 176.300 0.054 0.000 1.125 33 D CA 1.477 55.509 54.000 0.054 0.000 0.970 33 D CB -1.161 39.676 40.800 0.062 0.000 1.110 33 D HN 0.540 nan 8.370 nan 0.000 0.419 34 I N 0.933 121.545 120.570 0.070 0.000 2.312 34 I HA 0.258 4.456 4.170 0.048 0.000 0.290 34 I C -2.201 173.931 176.117 0.026 0.000 1.008 34 I CA -1.869 59.466 61.300 0.057 0.000 1.226 34 I CB 1.475 39.529 38.000 0.089 0.000 1.371 34 I HN -0.344 nan 8.210 nan 0.000 0.468 35 P HA -0.014 nan 4.420 nan 0.000 0.264 35 P C -0.743 176.556 177.300 -0.002 0.000 1.193 35 P CA -0.148 62.950 63.100 -0.003 0.000 0.763 35 P CB 0.481 32.175 31.700 -0.010 0.000 0.810 36 L N 5.471 126.683 121.223 -0.019 0.000 2.264 36 L HA 0.304 4.673 4.340 0.048 0.000 0.289 36 L C -0.676 176.176 176.870 -0.029 0.000 1.044 36 L CA -0.230 54.591 54.840 -0.030 0.000 0.807 36 L CB 0.056 42.086 42.059 -0.048 0.000 1.192 36 L HN 0.199 nan 8.230 nan 0.000 0.425 37 L N 4.706 125.916 121.223 -0.022 0.000 2.464 37 L HA 0.371 4.740 4.340 0.048 0.000 0.264 37 L C 0.746 177.595 176.870 -0.036 0.000 1.199 37 L CA -0.750 54.079 54.840 -0.018 0.000 0.818 37 L CB 0.065 42.131 42.059 0.012 0.000 1.102 37 L HN 0.572 nan 8.230 nan 0.000 0.473 38 R N 0.765 121.244 120.500 -0.036 0.000 2.643 38 R HA 0.064 4.433 4.340 0.048 0.000 0.270 38 R C 0.956 177.231 176.300 -0.041 0.000 1.061 38 R CA -0.076 55.999 56.100 -0.043 0.000 1.107 38 R CB 0.503 30.774 30.300 -0.049 0.000 0.999 38 R HN 0.653 nan 8.270 nan 0.000 0.460 39 S N 0.178 115.852 115.700 -0.043 0.000 2.395 39 S HA -0.050 4.448 4.470 0.048 0.000 0.225 39 S C 0.833 175.412 174.600 -0.035 0.000 1.027 39 S CA 0.779 58.956 58.200 -0.038 0.000 0.965 39 S CB 0.172 63.349 63.200 -0.038 0.000 0.812 39 S HN 0.649 nan 8.310 nan 0.000 0.482 40 S N -0.328 115.344 115.700 -0.046 0.000 2.536 40 S HA 0.721 5.220 4.470 0.048 0.000 0.271 40 S C -1.592 172.963 174.600 -0.075 0.000 1.134 40 S CA -0.786 57.380 58.200 -0.056 0.000 0.897 40 S CB 0.745 63.919 63.200 -0.042 0.000 1.094 40 S HN 0.226 nan 8.310 nan 0.000 0.473 41 L N 3.188 124.346 121.223 -0.108 0.000 2.376 41 L HA 0.617 4.986 4.340 0.048 0.000 0.258 41 L C -2.439 174.343 176.870 -0.146 0.000 1.013 41 L CA -2.471 52.293 54.840 -0.126 0.000 0.822 41 L CB 2.510 44.473 42.059 -0.160 0.000 1.388 41 L HN 0.469 nan 8.230 nan 0.000 0.413 42 P HA 0.074 nan 4.420 nan 0.000 0.269 42 P C 0.584 177.739 177.300 -0.242 0.000 1.215 42 P CA -0.111 62.912 63.100 -0.128 0.000 0.780 42 P CB 0.773 32.424 31.700 -0.082 0.000 0.898 43 G N 1.449 110.073 108.800 -0.293 0.000 2.469 43 G HA2 -0.292 3.697 3.960 0.048 0.000 0.219 43 G HA3 -0.292 3.697 3.960 0.048 0.000 0.219 43 G C 1.485 175.848 174.900 -0.895 0.000 1.150 43 G CA 1.125 45.798 45.100 -0.712 0.000 0.763 43 G HN 0.597 nan 8.290 nan 0.000 0.561 44 S N -0.701 114.750 115.700 -0.415 0.000 2.500 44 S HA -0.030 4.468 4.470 0.048 0.000 0.239 44 S C 1.868 176.393 174.600 -0.126 0.000 0.989 44 S CA 1.487 59.607 58.200 -0.132 0.000 0.951 44 S CB -0.042 63.177 63.200 0.031 0.000 0.759 44 S HN 0.564 nan 8.310 nan 0.000 0.523 45 Q N -0.667 119.009 119.800 -0.207 0.000 2.164 45 Q HA 0.338 4.706 4.340 0.048 0.000 0.226 45 Q C 1.842 177.696 176.000 -0.243 0.000 0.813 45 Q CA -0.266 55.440 55.803 -0.161 0.000 0.978 45 Q CB 0.349 29.012 28.738 -0.124 0.000 1.149 45 Q HN 0.505 nan 8.270 nan 0.000 0.489 46 R N -0.106 120.123 120.500 -0.452 0.000 2.246 46 R HA 0.059 4.428 4.340 0.048 0.000 0.199 46 R C -0.522 175.307 176.300 -0.786 0.000 0.984 46 R CA 0.574 56.264 56.100 -0.685 0.000 1.015 46 R CB 0.522 30.238 30.300 -0.974 0.000 0.930 46 R HN 0.014 nan 8.270 nan 0.000 0.475 47 Y N -0.716 119.533 120.300 -0.085 0.000 2.446 47 Y HA 0.649 5.223 4.550 0.040 0.000 0.345 47 Y C -0.060 175.820 175.900 -0.033 0.000 0.984 47 Y CA -1.099 56.974 58.100 -0.045 0.000 1.058 47 Y CB 2.007 40.441 38.460 -0.044 0.000 1.220 47 Y HN -0.068 nan 8.280 nan 0.000 0.455 48 A N 2.874 125.772 122.820 0.131 0.000 2.469 48 A HA 0.892 5.240 4.320 0.048 0.000 0.299 48 A C -1.716 175.907 177.584 0.064 0.000 1.098 48 A CA -0.889 51.194 52.037 0.076 0.000 0.737 48 A CB 1.354 20.383 19.000 0.048 0.000 1.312 48 A HN 0.740 nan 8.150 nan 0.000 0.414 49 L N 1.628 122.876 121.223 0.042 0.000 2.322 49 L HA 0.544 4.913 4.340 0.048 0.000 0.281 49 L C -0.826 175.983 176.870 -0.101 0.000 1.014 49 L CA -0.281 54.538 54.840 -0.034 0.000 0.815 49 L CB 1.409 43.443 42.059 -0.043 0.000 1.247 49 L HN 0.552 nan 8.230 nan 0.000 0.421 50 I N 2.666 123.167 120.570 -0.115 0.000 2.404 50 I HA 0.344 4.543 4.170 0.048 0.000 0.293 50 I C -0.470 175.531 176.117 -0.193 0.000 0.992 50 I CA -0.636 60.654 61.300 -0.017 0.000 1.149 50 I CB 1.463 39.561 38.000 0.162 0.000 1.315 50 I HN 0.511 nan 8.210 nan 0.000 0.446 51 H N 6.999 126.187 119.070 0.195 0.000 2.481 51 H HA 0.574 5.172 4.556 0.069 0.000 0.333 51 H C -1.030 174.347 175.328 0.081 0.000 1.066 51 H CA -0.647 55.482 56.048 0.134 0.000 1.209 51 H CB 2.066 31.893 29.762 0.109 0.000 1.445 51 H HN 0.296 nan 8.280 nan 0.000 0.488 52 L N 2.188 123.490 121.223 0.132 0.000 2.408 52 L HA 0.381 4.749 4.340 0.048 0.000 0.268 52 L C 0.136 176.984 176.870 -0.037 0.000 0.986 52 L CA -0.368 54.486 54.840 0.023 0.000 0.820 52 L CB 2.332 44.409 42.059 0.029 0.000 1.303 52 L HN 0.511 nan 8.230 nan 0.000 0.411 53 T N 1.571 116.047 114.554 -0.129 0.000 2.840 53 T HA 0.389 4.767 4.350 0.048 0.000 0.287 53 T C -0.359 174.206 174.700 -0.225 0.000 0.991 53 T CA -0.835 61.168 62.100 -0.162 0.000 0.964 53 T CB 1.104 69.890 68.868 -0.138 0.000 0.954 53 T HN 0.665 nan 8.240 nan 0.000 0.438 54 N N 1.708 120.264 118.700 -0.241 0.000 2.364 54 N HA 0.114 4.883 4.740 0.048 0.000 0.264 54 N C 0.713 176.117 175.510 -0.177 0.000 1.263 54 N CA -0.531 52.340 53.050 -0.298 0.000 0.959 54 N CB 0.199 38.515 38.487 -0.286 0.000 1.204 54 N HN 0.348 nan 8.380 nan 0.000 0.550 55 Y N -1.178 119.054 120.300 -0.114 0.000 2.315 55 Y HA 0.015 4.593 4.550 0.048 0.000 0.288 55 Y C 2.205 178.052 175.900 -0.089 0.000 1.154 55 Y CA 1.157 59.199 58.100 -0.097 0.000 1.229 55 Y CB -1.181 37.236 38.460 -0.072 0.000 0.980 55 Y HN 0.721 nan 8.280 nan 0.000 0.540 56 A N -0.798 122.045 122.820 0.038 0.000 2.251 56 A HA 0.096 4.445 4.320 0.048 0.000 0.209 56 A C 0.483 178.023 177.584 -0.075 0.000 1.187 56 A CA 0.756 52.785 52.037 -0.013 0.000 0.823 56 A CB -0.631 18.361 19.000 -0.013 0.000 0.846 56 A HN 0.440 nan 8.150 nan 0.000 0.486 57 D N -0.700 119.638 120.400 -0.103 0.000 2.981 57 D HA -0.124 4.544 4.640 0.048 0.000 0.223 57 D C -0.384 175.786 176.300 -0.216 0.000 1.151 57 D CA 1.171 55.094 54.000 -0.128 0.000 0.827 57 D CB -1.032 39.722 40.800 -0.078 0.000 1.101 57 D HN 0.753 nan 8.370 nan 0.000 0.426 58 E N 0.032 120.010 120.200 -0.371 0.000 2.197 58 E HA 0.458 4.837 4.350 0.048 0.000 0.281 58 E C -0.318 175.946 176.600 -0.561 0.000 0.995 58 E CA -0.342 55.599 56.400 -0.765 0.000 0.808 58 E CB 1.498 30.364 29.700 -1.389 0.000 1.093 58 E HN -0.025 nan 8.360 nan 0.000 0.394 59 T N 3.609 117.953 114.554 -0.349 0.000 2.779 59 T HA 0.438 4.817 4.350 0.048 0.000 0.280 59 T C 0.089 174.888 174.700 0.166 0.000 0.987 59 T CA -0.637 61.435 62.100 -0.046 0.000 0.966 59 T CB 0.287 69.175 68.868 0.034 0.000 0.933 59 T HN 0.385 nan 8.240 nan 0.000 0.442 60 I N -0.075 120.593 120.570 0.163 0.000 2.460 60 I HA 0.754 4.953 4.170 0.048 0.000 0.298 60 I C -0.268 175.962 176.117 0.189 0.000 0.989 60 I CA -0.652 60.787 61.300 0.232 0.000 1.173 60 I CB 1.841 39.981 38.000 0.232 0.000 1.338 60 I HN 0.332 nan 8.210 nan 0.000 0.456 61 S N 4.751 120.550 115.700 0.164 0.000 2.437 61 S HA 0.598 5.096 4.470 0.048 0.000 0.305 61 S C -0.287 174.448 174.600 0.224 0.000 1.109 61 S CA -0.584 57.696 58.200 0.133 0.000 1.099 61 S CB 1.665 64.999 63.200 0.224 0.000 1.004 61 S HN 0.472 nan 8.310 nan 0.000 0.475 62 V N 2.714 122.753 119.914 0.209 0.000 2.448 62 V HA 0.707 4.856 4.120 0.048 0.000 0.295 62 V C 0.107 176.351 176.094 0.250 0.000 1.025 62 V CA -0.850 61.609 62.300 0.265 0.000 0.859 62 V CB 1.469 33.398 31.823 0.178 0.000 0.988 62 V HN 0.953 nan 8.190 nan 0.000 0.431 63 A N 6.716 129.704 122.820 0.280 0.000 2.274 63 A HA 0.890 5.239 4.320 0.048 0.000 0.309 63 A C -0.400 177.298 177.584 0.190 0.000 1.226 63 A CA -0.438 51.671 52.037 0.120 0.000 0.853 63 A CB 0.398 19.359 19.000 -0.064 0.000 1.146 63 A HN 1.009 nan 8.150 nan 0.000 0.518 64 I N -0.558 120.127 120.570 0.191 0.000 2.689 64 I HA 0.542 4.741 4.170 0.048 0.000 0.299 64 I C -0.901 175.376 176.117 0.266 0.000 1.059 64 I CA -0.909 60.521 61.300 0.216 0.000 1.055 64 I CB 2.158 40.234 38.000 0.126 0.000 1.243 64 I HN 0.452 nan 8.210 nan 0.000 0.425 65 D N 4.584 125.151 120.400 0.279 0.000 2.325 65 D HA 0.116 4.785 4.640 0.048 0.000 0.251 65 D C 1.114 177.439 176.300 0.042 0.000 1.196 65 D CA -0.344 53.762 54.000 0.176 0.000 0.866 65 D CB 1.949 42.894 40.800 0.242 0.000 1.101 65 D HN 0.580 nan 8.370 nan 0.000 0.476 66 V N 2.126 122.012 119.914 -0.046 0.000 3.305 66 V HA -0.091 4.058 4.120 0.048 0.000 0.269 66 V C 1.801 177.871 176.094 -0.040 0.000 1.157 66 V CA 1.688 63.961 62.300 -0.044 0.000 1.157 66 V CB -1.250 30.537 31.823 -0.060 0.000 0.772 66 V HN 0.660 nan 8.190 nan 0.000 0.498 67 T N -0.839 113.692 114.554 -0.039 0.000 3.055 67 T HA 0.003 4.382 4.350 0.048 0.000 0.265 67 T C 1.184 175.907 174.700 0.038 0.000 1.111 67 T CA 1.289 63.380 62.100 -0.015 0.000 1.118 67 T CB -0.472 68.380 68.868 -0.028 0.000 0.909 67 T HN 0.737 nan 8.240 nan 0.000 0.501 68 N N -0.606 118.127 118.700 0.055 0.000 1.986 68 N HA 0.116 4.884 4.740 0.048 0.000 0.227 68 N C 0.703 176.122 175.510 -0.152 0.000 1.387 68 N CA 0.230 53.326 53.050 0.078 0.000 0.810 68 N CB 0.255 38.842 38.487 0.166 0.000 1.140 68 N HN 0.268 nan 8.380 nan 0.000 0.504 69 V N 0.423 120.271 119.914 -0.110 0.000 3.078 69 V HA -0.320 3.829 4.120 0.048 0.000 0.168 69 V C -0.908 175.073 176.094 -0.187 0.000 0.466 69 V CA 1.025 63.230 62.300 -0.158 0.000 1.138 69 V CB -2.095 29.605 31.823 -0.204 0.000 1.308 69 V HN 0.373 nan 8.190 nan 0.000 1.101 70 Y N 0.322 120.683 120.300 0.101 0.000 2.526 70 Y HA 0.441 5.020 4.550 0.047 0.000 0.330 70 Y C 0.992 176.998 175.900 0.175 0.000 1.156 70 Y CA -0.019 58.151 58.100 0.117 0.000 1.419 70 Y CB 0.354 38.887 38.460 0.122 0.000 1.250 70 Y HN 0.324 nan 8.280 nan 0.000 0.540 71 I N 4.922 125.728 120.570 0.394 0.000 2.452 71 I HA -0.076 4.123 4.170 0.048 0.000 0.287 71 I C 0.980 177.426 176.117 0.549 0.000 1.079 71 I CA 0.064 61.607 61.300 0.406 0.000 1.387 71 I CB 0.770 39.017 38.000 0.412 0.000 1.404 71 I HN 0.716 nan 8.210 nan 0.000 0.522 72 M N 4.460 124.323 119.600 0.439 0.000 2.394 72 M HA 0.265 4.773 4.480 0.048 0.000 0.266 72 M C 0.866 177.407 176.300 0.401 0.000 1.098 72 M CA 0.399 55.983 55.300 0.474 0.000 1.149 72 M CB -0.373 32.435 32.600 0.347 0.000 1.369 72 M HN 0.750 nan 8.290 nan 0.000 0.450 73 G N -0.482 108.429 108.800 0.185 0.000 2.342 73 G HA2 0.427 4.416 3.960 0.048 0.000 0.297 73 G HA3 0.427 4.416 3.960 0.048 0.000 0.297 73 G C -2.288 172.671 174.900 0.098 0.000 1.313 73 G CA -0.695 44.336 45.100 -0.114 0.000 0.830 73 G HN 0.266 nan 8.290 nan 0.000 0.506 74 Y N -0.869 119.315 120.300 -0.193 0.000 2.588 74 Y HA 0.900 5.475 4.550 0.042 0.000 0.343 74 Y C -0.661 174.910 175.900 -0.548 0.000 1.065 74 Y CA -1.620 56.373 58.100 -0.178 0.000 1.038 74 Y CB 1.784 40.177 38.460 -0.111 0.000 1.297 74 Y HN 0.763 nan 8.280 nan 0.000 0.467 75 R N 2.384 122.369 120.500 -0.858 0.000 2.621 75 R HA 0.913 5.281 4.340 0.048 0.000 0.292 75 R C -1.960 174.160 176.300 -0.300 0.000 0.969 75 R CA -0.855 54.675 56.100 -0.949 0.000 0.887 75 R CB 1.768 31.133 30.300 -1.558 0.000 1.180 75 R HN 1.130 nan 8.270 nan 0.000 0.450 76 A N 3.292 125.970 122.820 -0.236 0.000 2.385 76 A HA 0.629 4.978 4.320 0.048 0.000 0.290 76 A C 0.483 177.895 177.584 -0.287 0.000 1.094 76 A CA -0.052 51.906 52.037 -0.133 0.000 0.729 76 A CB 1.155 20.084 19.000 -0.118 0.000 1.194 76 A HN 1.150 nan 8.150 nan 0.000 0.442 77 G N 2.992 111.675 108.800 -0.195 0.000 2.651 77 G HA2 -0.374 3.615 3.960 0.048 0.000 0.315 77 G HA3 -0.374 3.615 3.960 0.048 0.000 0.315 77 G C 0.606 175.402 174.900 -0.175 0.000 1.258 77 G CA 1.380 46.379 45.100 -0.169 0.000 1.002 77 G HN 1.580 nan 8.290 nan 0.000 0.551 78 D N 0.505 120.797 120.400 -0.181 0.000 2.336 78 D HA 0.232 4.901 4.640 0.048 0.000 0.229 78 D C 0.919 177.075 176.300 -0.240 0.000 1.061 78 D CA 1.236 55.134 54.000 -0.170 0.000 0.875 78 D CB -0.264 40.460 40.800 -0.126 0.000 0.904 78 D HN 0.463 nan 8.370 nan 0.000 0.525 79 T N 0.258 114.608 114.554 -0.340 0.000 2.792 79 T HA 0.501 4.879 4.350 0.048 0.000 0.280 79 T C -0.230 174.007 174.700 -0.771 0.000 0.990 79 T CA -0.813 60.961 62.100 -0.543 0.000 0.960 79 T CB 1.634 70.153 68.868 -0.582 0.000 0.939 79 T HN 0.192 nan 8.240 nan 0.000 0.439 80 S N 2.360 117.576 115.700 -0.806 0.000 2.608 80 S HA 0.756 5.255 4.470 0.048 0.000 0.291 80 S C -1.394 172.511 174.600 -1.158 0.000 1.146 80 S CA -0.784 56.881 58.200 -0.891 0.000 1.043 80 S CB 0.690 63.634 63.200 -0.427 0.000 1.037 80 S HN 0.619 nan 8.310 nan 0.000 0.520 81 Y N 0.472 120.238 120.300 -0.890 0.000 2.332 81 Y HA 0.610 5.186 4.550 0.044 0.000 0.325 81 Y C -1.099 174.396 175.900 -0.677 0.000 1.054 81 Y CA -0.911 56.748 58.100 -0.736 0.000 1.119 81 Y CB 1.231 39.133 38.460 -0.930 0.000 1.168 81 Y HN 0.674 nan 8.280 nan 0.000 0.439 82 F N 2.192 122.055 119.950 -0.146 0.000 2.546 82 F HA 0.557 5.112 4.527 0.047 0.000 0.320 82 F C -0.351 175.406 175.800 -0.072 0.000 1.076 82 F CA -1.289 56.657 58.000 -0.091 0.000 0.928 82 F CB 1.099 40.077 39.000 -0.035 0.000 1.189 82 F HN 0.246 nan 8.300 nan 0.000 0.465 83 F N 1.443 121.556 119.950 0.272 0.000 2.595 83 F HA -0.031 4.525 4.527 0.048 0.000 0.359 83 F C 1.206 177.068 175.800 0.104 0.000 1.147 83 F CA 0.007 58.105 58.000 0.164 0.000 1.341 83 F CB 0.238 39.342 39.000 0.173 0.000 1.104 83 F HN 0.412 nan 8.300 nan 0.000 0.603 84 N N 3.626 122.487 118.700 0.267 0.000 2.807 84 N HA 0.090 4.858 4.740 0.048 0.000 0.259 84 N C -0.958 174.623 175.510 0.117 0.000 1.149 84 N CA -0.001 53.130 53.050 0.134 0.000 1.042 84 N CB -0.207 38.323 38.487 0.071 0.000 1.367 84 N HN 0.783 nan 8.380 nan 0.000 0.516 85 E N 0.284 120.551 120.200 0.112 0.000 2.401 85 E HA 0.280 4.658 4.350 0.048 0.000 0.280 85 E C -0.569 176.065 176.600 0.057 0.000 1.039 85 E CA -0.933 55.509 56.400 0.070 0.000 0.814 85 E CB 0.495 30.227 29.700 0.054 0.000 1.275 85 E HN 0.078 nan 8.360 nan 0.000 0.448 86 A N 1.433 124.274 122.820 0.034 0.000 1.969 86 A HA -0.160 4.189 4.320 0.048 0.000 0.218 86 A C 2.143 179.752 177.584 0.043 0.000 1.169 86 A CA 2.159 54.212 52.037 0.026 0.000 0.635 86 A CB -0.937 18.076 19.000 0.021 0.000 0.810 86 A HN 0.731 nan 8.150 nan 0.000 0.445 87 S N 0.181 115.921 115.700 0.067 0.000 2.383 87 S HA -0.003 4.496 4.470 0.048 0.000 0.229 87 S C 1.958 176.632 174.600 0.122 0.000 1.030 87 S CA 1.364 59.630 58.200 0.111 0.000 1.002 87 S CB -0.529 62.742 63.200 0.119 0.000 0.829 87 S HN 0.863 nan 8.310 nan 0.000 0.467 88 A N 1.362 124.249 122.820 0.113 0.000 1.984 88 A HA 0.155 4.503 4.320 0.048 0.000 0.214 88 A C 2.317 179.802 177.584 -0.165 0.000 1.173 88 A CA 1.292 53.389 52.037 0.101 0.000 0.673 88 A CB -1.170 18.006 19.000 0.294 0.000 0.830 88 A HN 0.529 nan 8.150 nan 0.000 0.453 89 T N -0.047 114.434 114.554 -0.121 0.000 2.788 89 T HA -0.131 4.247 4.350 0.048 0.000 0.268 89 T C 1.883 176.460 174.700 -0.205 0.000 1.044 89 T CA 1.699 63.677 62.100 -0.203 0.000 1.139 89 T CB -0.154 68.656 68.868 -0.096 0.000 0.867 89 T HN 0.522 nan 8.240 nan 0.000 0.454 90 E N 1.671 121.823 120.200 -0.081 0.000 2.047 90 E HA 0.015 4.394 4.350 0.048 0.000 0.191 90 E C 2.301 178.894 176.600 -0.012 0.000 0.987 90 E CA 1.345 57.753 56.400 0.013 0.000 0.799 90 E CB -0.695 29.076 29.700 0.120 0.000 0.752 90 E HN 0.415 nan 8.360 nan 0.000 0.449 91 A N 0.624 123.327 122.820 -0.195 0.000 1.978 91 A HA -0.093 4.256 4.320 0.048 0.000 0.220 91 A C 2.307 179.605 177.584 -0.476 0.000 1.170 91 A CA 1.957 53.596 52.037 -0.663 0.000 0.636 91 A CB -0.831 17.709 19.000 -0.767 0.000 0.810 91 A HN 0.335 nan 8.150 nan 0.000 0.448 92 A N -0.508 121.919 122.820 -0.654 0.000 2.209 92 A HA -0.003 4.346 4.320 0.048 0.000 0.212 92 A C 1.844 179.190 177.584 -0.397 0.000 1.158 92 A CA 1.246 52.777 52.037 -0.843 0.000 0.742 92 A CB -0.329 17.787 19.000 -1.474 0.000 0.790 92 A HN 0.582 nan 8.150 nan 0.000 0.472 93 K N -1.839 118.361 120.400 -0.333 0.000 2.366 93 K HA 0.012 4.361 4.320 0.048 0.000 0.198 93 K C 0.623 176.887 176.600 -0.560 0.000 1.044 93 K CA 1.058 57.090 56.287 -0.425 0.000 0.973 93 K CB -0.042 32.148 32.500 -0.517 0.000 0.767 93 K HN 0.691 nan 8.250 nan 0.000 0.475 94 Y N -0.579 119.642 120.300 -0.133 0.000 2.526 94 Y HA 0.092 4.669 4.550 0.044 0.000 0.265 94 Y C 0.640 176.489 175.900 -0.084 0.000 1.092 94 Y CA -0.764 57.301 58.100 -0.058 0.000 1.277 94 Y CB 0.925 39.418 38.460 0.055 0.000 1.228 94 Y HN -0.198 nan 8.280 nan 0.000 0.507 95 V N -3.931 115.958 119.914 -0.040 0.000 2.769 95 V HA 0.505 4.654 4.120 0.048 0.000 0.312 95 V C -0.433 175.626 176.094 -0.059 0.000 1.061 95 V CA -1.520 60.664 62.300 -0.194 0.000 0.931 95 V CB 1.419 32.908 31.823 -0.557 0.000 1.010 95 V HN 0.279 nan 8.190 nan 0.000 0.433 96 F N 0.748 120.762 119.950 0.107 0.000 3.071 96 F HA -0.183 4.363 4.527 0.031 0.000 0.295 96 F C 1.174 177.001 175.800 0.045 0.000 0.919 96 F CA 1.063 59.097 58.000 0.058 0.000 1.050 96 F CB -2.387 36.613 39.000 0.000 0.000 1.040 96 F HN 0.778 nan 8.300 nan 0.000 0.692 97 K N 0.592 121.088 120.400 0.159 0.000 2.228 97 K HA -0.099 4.249 4.320 0.048 0.000 0.202 97 K C 1.613 178.244 176.600 0.051 0.000 1.051 97 K CA 1.303 57.634 56.287 0.074 0.000 0.960 97 K CB -0.089 32.422 32.500 0.019 0.000 0.743 97 K HN 0.542 nan 8.250 nan 0.000 0.458 98 D N 0.436 120.873 120.400 0.062 0.000 2.328 98 D HA -0.003 4.666 4.640 0.048 0.000 0.226 98 D C -0.007 176.297 176.300 0.007 0.000 1.066 98 D CA -0.099 53.918 54.000 0.029 0.000 0.861 98 D CB -0.034 40.786 40.800 0.033 0.000 0.912 98 D HN -0.029 nan 8.370 nan 0.000 0.521 99 A N 1.274 124.100 122.820 0.009 0.000 2.524 99 A HA 0.100 4.449 4.320 0.048 0.000 0.250 99 A C 1.350 178.888 177.584 -0.077 0.000 1.078 99 A CA -0.326 51.673 52.037 -0.064 0.000 0.761 99 A CB 0.435 19.374 19.000 -0.102 0.000 1.012 99 A HN 0.174 nan 8.150 nan 0.000 0.500 100 M N 1.777 121.320 119.600 -0.095 0.000 2.175 100 M HA -0.003 4.505 4.480 0.048 0.000 0.264 100 M C 0.723 176.957 176.300 -0.109 0.000 1.063 100 M CA 1.601 56.850 55.300 -0.086 0.000 1.119 100 M CB -0.312 32.240 32.600 -0.080 0.000 1.377 100 M HN 0.730 nan 8.290 nan 0.000 0.415 101 R N 1.178 121.580 120.500 -0.163 0.000 2.494 101 R HA 0.368 4.736 4.340 0.048 0.000 0.305 101 R C -0.938 175.202 176.300 -0.267 0.000 0.959 101 R CA -0.421 55.562 56.100 -0.196 0.000 0.864 101 R CB 1.593 31.758 30.300 -0.225 0.000 1.159 101 R HN 0.096 nan 8.270 nan 0.000 0.446 102 K N 2.750 123.020 120.400 -0.216 0.000 2.394 102 K HA 0.377 4.726 4.320 0.048 0.000 0.260 102 K C -0.828 175.631 176.600 -0.235 0.000 0.967 102 K CA -0.735 55.429 56.287 -0.205 0.000 0.855 102 K CB 2.372 34.827 32.500 -0.074 0.000 1.101 102 K HN 0.145 nan 8.250 nan 0.000 0.433 103 V N 2.255 121.945 119.914 -0.373 0.000 2.483 103 V HA 0.258 4.407 4.120 0.048 0.000 0.295 103 V C -0.017 175.977 176.094 -0.166 0.000 1.035 103 V CA -0.660 61.450 62.300 -0.315 0.000 0.896 103 V CB 1.875 33.384 31.823 -0.523 0.000 0.986 103 V HN 0.728 nan 8.190 nan 0.000 0.447 104 T N 6.208 120.710 114.554 -0.088 0.000 2.733 104 T HA 0.505 4.883 4.350 0.048 0.000 0.294 104 T C 0.041 174.696 174.700 -0.075 0.000 0.956 104 T CA -0.263 61.817 62.100 -0.034 0.000 0.987 104 T CB 0.368 69.227 68.868 -0.014 0.000 0.920 104 T HN 0.350 nan 8.240 nan 0.000 0.470 105 L N 5.772 126.933 121.223 -0.104 0.000 2.483 105 L HA 0.174 4.542 4.340 0.048 0.000 0.276 105 L C -1.014 175.659 176.870 -0.329 0.000 1.213 105 L CA -1.514 53.171 54.840 -0.258 0.000 0.843 105 L CB 0.387 42.243 42.059 -0.338 0.000 1.107 105 L HN 0.435 nan 8.230 nan 0.000 0.487 106 P HA 0.014 nan 4.420 nan 0.000 0.256 106 P C -1.203 176.014 177.300 -0.139 0.000 1.335 106 P CA 0.551 63.529 63.100 -0.204 0.000 0.808 106 P CB -0.151 31.533 31.700 -0.026 0.000 1.305 107 Y N -2.780 117.638 120.300 0.197 0.000 2.615 107 Y HA 0.627 5.204 4.550 0.046 0.000 0.341 107 Y C 0.354 176.384 175.900 0.218 0.000 1.089 107 Y CA -2.157 56.048 58.100 0.175 0.000 1.049 107 Y CB 0.051 38.605 38.460 0.157 0.000 1.296 107 Y HN -0.215 nan 8.280 nan 0.000 0.470 108 S N -0.209 115.647 115.700 0.259 0.000 2.624 108 S HA 0.565 5.064 4.470 0.048 0.000 0.263 108 S C 0.441 174.906 174.600 -0.224 0.000 1.287 108 S CA -0.232 58.013 58.200 0.076 0.000 0.990 108 S CB 0.774 63.971 63.200 -0.005 0.000 0.950 108 S HN 1.392 nan 8.310 nan 0.000 0.561 109 G N 1.592 109.906 108.800 -0.811 0.000 2.770 109 G HA2 0.347 4.336 3.960 0.048 0.000 0.307 109 G HA3 0.347 4.336 3.960 0.048 0.000 0.307 109 G C -0.268 174.256 174.900 -0.627 0.000 0.863 109 G CA -0.600 43.719 45.100 -1.301 0.000 1.595 109 G HN 0.806 nan 8.290 nan 0.000 0.496 110 N N 1.707 120.152 118.700 -0.425 0.000 2.452 110 N HA 0.064 4.832 4.740 0.048 0.000 0.277 110 N C -0.150 175.258 175.510 -0.170 0.000 1.078 110 N CA -0.592 52.301 53.050 -0.261 0.000 0.947 110 N CB 1.171 39.575 38.487 -0.139 0.000 1.655 110 N HN 0.097 nan 8.380 nan 0.000 0.490 111 Y N 1.703 121.977 120.300 -0.044 0.000 2.274 111 Y HA -0.073 4.506 4.550 0.048 0.000 0.290 111 Y C 2.051 177.933 175.900 -0.030 0.000 1.145 111 Y CA 1.160 59.243 58.100 -0.027 0.000 1.203 111 Y CB 0.193 38.654 38.460 0.000 0.000 0.984 111 Y HN 0.571 nan 8.280 nan 0.000 0.533 112 E N -0.064 120.215 120.200 0.132 0.000 2.047 112 E HA -0.151 4.228 4.350 0.048 0.000 0.191 112 E C 2.229 178.854 176.600 0.042 0.000 0.987 112 E CA 0.848 57.292 56.400 0.073 0.000 0.799 112 E CB -0.221 29.513 29.700 0.057 0.000 0.752 112 E HN 0.349 nan 8.360 nan 0.000 0.449 113 R N 0.623 121.142 120.500 0.031 0.000 2.092 113 R HA 0.004 4.373 4.340 0.048 0.000 0.231 113 R C 2.618 178.899 176.300 -0.033 0.000 1.119 113 R CA 0.566 56.686 56.100 0.033 0.000 0.970 113 R CB -0.961 29.383 30.300 0.073 0.000 0.864 113 R HN 0.244 nan 8.270 nan 0.000 0.440 114 L N 0.704 121.879 121.223 -0.080 0.000 2.056 114 L HA -0.146 4.222 4.340 0.048 0.000 0.207 114 L C 2.515 179.317 176.870 -0.113 0.000 1.078 114 L CA 1.267 55.988 54.840 -0.199 0.000 0.749 114 L CB -0.395 41.594 42.059 -0.117 0.000 0.901 114 L HN 0.176 nan 8.230 nan 0.000 0.433 115 Q N -0.796 118.997 119.800 -0.012 0.000 2.170 115 Q HA -0.162 4.206 4.340 0.048 0.000 0.203 115 Q C 2.161 178.149 176.000 -0.020 0.000 0.976 115 Q CA 1.895 57.694 55.803 -0.006 0.000 0.858 115 Q CB -0.161 28.589 28.738 0.020 0.000 0.907 115 Q HN 0.476 nan 8.270 nan 0.000 0.433 116 T N 0.712 115.259 114.554 -0.012 0.000 2.737 116 T HA -0.119 4.260 4.350 0.048 0.000 0.265 116 T C 1.928 176.626 174.700 -0.004 0.000 1.038 116 T CA 1.186 63.288 62.100 0.004 0.000 1.144 116 T CB -0.281 68.602 68.868 0.025 0.000 0.866 116 T HN 0.385 nan 8.240 nan 0.000 0.434 117 A N 1.349 124.150 122.820 -0.032 0.000 1.933 117 A HA 0.161 4.510 4.320 0.048 0.000 0.218 117 A C 2.492 180.043 177.584 -0.056 0.000 1.175 117 A CA 1.757 53.773 52.037 -0.036 0.000 0.628 117 A CB -0.860 18.042 19.000 -0.164 0.000 0.814 117 A HN 0.509 nan 8.150 nan 0.000 0.444 118 A N -1.638 121.131 122.820 -0.085 0.000 2.123 118 A HA 0.393 4.742 4.320 0.048 0.000 0.214 118 A C 1.858 179.425 177.584 -0.028 0.000 1.152 118 A CA 1.209 53.212 52.037 -0.056 0.000 0.728 118 A CB -1.014 17.948 19.000 -0.062 0.000 0.814 118 A HN 1.891 nan 8.150 nan 0.000 0.464 119 G N -0.514 108.275 108.800 -0.019 0.000 2.305 119 G HA2 -0.263 3.725 3.960 0.048 0.000 0.287 119 G HA3 -0.263 3.725 3.960 0.048 0.000 0.287 119 G C -0.014 174.877 174.900 -0.015 0.000 1.036 119 G CA 0.906 45.999 45.100 -0.011 0.000 0.887 119 G HN 0.593 nan 8.290 nan 0.000 0.505 120 K N -0.497 119.891 120.400 -0.019 0.000 2.561 120 K HA 0.432 4.781 4.320 0.048 0.000 0.254 120 K C 0.372 176.958 176.600 -0.024 0.000 0.942 120 K CA -0.909 55.364 56.287 -0.023 0.000 0.818 120 K CB 2.023 34.506 32.500 -0.028 0.000 1.306 120 K HN 0.391 nan 8.250 nan 0.000 0.435 121 I N -0.891 119.661 120.570 -0.029 0.000 2.612 121 I HA 0.342 4.540 4.170 0.048 0.000 0.295 121 I C 1.192 177.276 176.117 -0.055 0.000 1.011 121 I CA -0.670 60.607 61.300 -0.038 0.000 1.326 121 I CB 1.105 39.084 38.000 -0.037 0.000 1.427 121 I HN 0.519 nan 8.210 nan 0.000 0.537 122 R N 2.082 122.536 120.500 -0.078 0.000 2.117 122 R HA -0.176 4.193 4.340 0.048 0.000 0.243 122 R C 1.634 177.867 176.300 -0.112 0.000 1.143 122 R CA 2.044 58.081 56.100 -0.105 0.000 0.968 122 R CB -0.385 29.809 30.300 -0.177 0.000 0.863 122 R HN 0.764 nan 8.270 nan 0.000 0.444 123 E N -0.607 119.535 120.200 -0.096 0.000 2.396 123 E HA -0.143 4.236 4.350 0.048 0.000 0.200 123 E C 0.330 176.882 176.600 -0.080 0.000 1.023 123 E CA 1.121 57.470 56.400 -0.085 0.000 0.857 123 E CB -0.052 29.612 29.700 -0.059 0.000 0.775 123 E HN 0.467 nan 8.360 nan 0.000 0.525 124 N N -0.324 118.332 118.700 -0.074 0.000 2.235 124 N HA 0.223 4.992 4.740 0.048 0.000 0.231 124 N C -0.736 174.730 175.510 -0.074 0.000 1.177 124 N CA -0.129 52.882 53.050 -0.066 0.000 0.874 124 N CB 0.875 39.335 38.487 -0.045 0.000 1.097 124 N HN 0.011 nan 8.380 nan 0.000 0.518 125 I N 1.550 122.061 120.570 -0.097 0.000 2.339 125 I HA 0.370 4.569 4.170 0.048 0.000 0.290 125 I C -2.379 173.649 176.117 -0.148 0.000 0.994 125 I CA -2.291 58.950 61.300 -0.098 0.000 1.191 125 I CB 1.510 39.465 38.000 -0.075 0.000 1.343 125 I HN -0.265 nan 8.210 nan 0.000 0.458 126 P HA 0.272 nan 4.420 nan 0.000 0.271 126 P C -0.745 176.424 177.300 -0.217 0.000 1.218 126 P CA -0.024 62.968 63.100 -0.180 0.000 0.780 126 P CB 0.740 32.383 31.700 -0.095 0.000 0.901 127 L N 1.069 122.064 121.223 -0.380 0.000 2.256 127 L HA 0.910 5.279 4.340 0.048 0.000 0.261 127 L C 0.613 177.480 176.870 -0.005 0.000 1.022 127 L CA -0.726 53.940 54.840 -0.289 0.000 0.828 127 L CB 1.860 43.632 42.059 -0.478 0.000 1.374 127 L HN 0.661 nan 8.230 nan 0.000 0.436 128 G N -0.536 108.339 108.800 0.125 0.000 2.357 128 G HA2 -0.038 3.951 3.960 0.048 0.000 0.643 128 G HA3 -0.038 3.951 3.960 0.048 0.000 0.643 128 G C -0.135 174.763 174.900 -0.003 0.000 1.358 128 G CA -0.701 44.472 45.100 0.123 0.000 0.986 128 G HN 0.487 nan 8.290 nan 0.000 0.620 129 L N 0.351 121.553 121.223 -0.034 0.000 2.046 129 L HA -0.022 4.346 4.340 0.048 0.000 0.208 129 L C 0.010 176.894 176.870 0.024 0.000 1.077 129 L CA 2.071 56.903 54.840 -0.014 0.000 0.747 129 L CB -1.156 40.920 42.059 0.028 0.000 0.896 129 L HN 0.435 nan 8.230 nan 0.000 0.432 130 P HA -0.137 nan 4.420 nan 0.000 0.217 130 P C 1.506 178.805 177.300 -0.002 0.000 1.150 130 P CA 1.654 64.800 63.100 0.076 0.000 0.832 130 P CB -0.011 31.757 31.700 0.114 0.000 0.787 131 A N -0.223 122.597 122.820 -0.001 0.000 1.908 131 A HA -0.199 4.149 4.320 0.048 0.000 0.218 131 A C 2.145 179.703 177.584 -0.043 0.000 1.181 131 A CA 1.650 53.672 52.037 -0.026 0.000 0.627 131 A CB -1.708 17.272 19.000 -0.033 0.000 0.818 131 A HN 0.175 nan 8.150 nan 0.000 0.445 132 L N 0.554 121.755 121.223 -0.037 0.000 2.083 132 L HA -0.167 4.201 4.340 0.048 0.000 0.209 132 L C 2.041 178.854 176.870 -0.094 0.000 1.083 132 L CA 2.639 57.461 54.840 -0.030 0.000 0.752 132 L CB -0.657 41.419 42.059 0.027 0.000 0.899 132 L HN 0.587 nan 8.230 nan 0.000 0.433 133 D N -1.382 118.908 120.400 -0.183 0.000 2.144 133 D HA -0.167 4.502 4.640 0.048 0.000 0.199 133 D C 1.699 177.863 176.300 -0.226 0.000 0.984 133 D CA 1.475 55.261 54.000 -0.357 0.000 0.834 133 D CB 0.366 40.653 40.800 -0.854 0.000 0.955 133 D HN 0.485 nan 8.370 nan 0.000 0.465 134 S N 0.511 116.131 115.700 -0.134 0.000 2.406 134 S HA 0.013 4.512 4.470 0.048 0.000 0.228 134 S C 2.208 176.775 174.600 -0.056 0.000 1.020 134 S CA 0.739 58.895 58.200 -0.073 0.000 0.965 134 S CB -0.044 63.131 63.200 -0.042 0.000 0.798 134 S HN 0.431 nan 8.310 nan 0.000 0.488 135 A N 2.022 124.804 122.820 -0.064 0.000 1.883 135 A HA -0.066 4.283 4.320 0.048 0.000 0.217 135 A C 2.077 179.615 177.584 -0.076 0.000 1.186 135 A CA 1.309 53.308 52.037 -0.063 0.000 0.624 135 A CB -0.782 18.185 19.000 -0.054 0.000 0.822 135 A HN 0.461 nan 8.150 nan 0.000 0.444 136 I N -0.454 120.065 120.570 -0.084 0.000 2.163 136 I HA -0.251 3.947 4.170 0.048 0.000 0.243 136 I C 2.673 178.788 176.117 -0.003 0.000 1.085 136 I CA 1.851 63.106 61.300 -0.076 0.000 1.347 136 I CB -0.733 37.202 38.000 -0.108 0.000 1.044 136 I HN 0.270 nan 8.210 nan 0.000 0.408 137 T N -0.078 114.479 114.554 0.004 0.000 2.652 137 T HA -0.211 4.168 4.350 0.048 0.000 0.267 137 T C 1.926 176.763 174.700 0.229 0.000 1.039 137 T CA 2.218 64.398 62.100 0.134 0.000 1.153 137 T CB -0.553 68.356 68.868 0.067 0.000 0.863 137 T HN 0.362 nan 8.240 nan 0.000 0.428 138 T N 2.334 116.948 114.554 0.099 0.000 2.699 138 T HA -0.046 4.333 4.350 0.048 0.000 0.268 138 T C 1.939 176.684 174.700 0.076 0.000 1.036 138 T CA 1.079 63.223 62.100 0.074 0.000 1.147 138 T CB -0.469 68.397 68.868 -0.003 0.000 0.862 138 T HN 0.263 nan 8.240 nan 0.000 0.446 139 L N -0.644 120.583 121.223 0.007 0.000 2.179 139 L HA 0.099 4.468 4.340 0.048 0.000 0.208 139 L C 2.202 179.156 176.870 0.140 0.000 1.096 139 L CA 0.737 55.531 54.840 -0.077 0.000 0.779 139 L CB -0.485 41.233 42.059 -0.568 0.000 0.922 139 L HN 0.175 nan 8.230 nan 0.000 0.443 140 F N -0.021 119.924 119.950 -0.008 0.000 2.202 140 F HA -0.267 4.285 4.527 0.042 0.000 0.301 140 F C 1.799 177.452 175.800 -0.246 0.000 1.082 140 F CA 1.646 59.587 58.000 -0.098 0.000 1.313 140 F CB -0.082 38.803 39.000 -0.191 0.000 1.024 140 F HN 0.014 nan 8.300 nan 0.000 0.495 141 Y N -2.343 118.032 120.300 0.125 0.000 2.458 141 Y HA 0.093 4.674 4.550 0.052 0.000 0.256 141 Y C -0.056 175.894 175.900 0.084 0.000 1.159 141 Y CA -0.182 57.952 58.100 0.058 0.000 1.261 141 Y CB -0.773 37.737 38.460 0.083 0.000 1.119 141 Y HN 0.016 nan 8.280 nan 0.000 0.524 142 Y N 2.033 122.341 120.300 0.014 0.000 2.986 142 Y HA -0.332 4.247 4.550 0.048 0.000 0.200 142 Y C -0.646 175.279 175.900 0.042 0.000 1.324 142 Y CA -0.617 57.454 58.100 -0.049 0.000 0.825 142 Y CB -1.806 36.536 38.460 -0.196 0.000 1.251 142 Y HN 0.144 nan 8.280 nan 0.000 0.413 143 N N 3.488 122.058 118.700 -0.217 0.000 2.411 143 N HA 0.272 5.041 4.740 0.048 0.000 0.282 143 N C 1.131 176.295 175.510 -0.577 0.000 1.322 143 N CA 0.718 53.602 53.050 -0.276 0.000 0.943 143 N CB 0.738 39.143 38.487 -0.138 0.000 1.266 143 N HN 0.601 nan 8.380 nan 0.000 0.486 144 A N 2.791 125.158 122.820 -0.756 0.000 2.186 144 A HA -0.186 4.163 4.320 0.048 0.000 0.219 144 A C 1.546 179.023 177.584 -0.178 0.000 1.159 144 A CA 1.335 53.006 52.037 -0.609 0.000 0.680 144 A CB -0.277 18.560 19.000 -0.272 0.000 0.787 144 A HN 0.707 nan 8.150 nan 0.000 0.467 145 N N -1.886 116.731 118.700 -0.139 0.000 2.356 145 N HA 0.064 4.833 4.740 0.048 0.000 0.178 145 N C 1.309 176.788 175.510 -0.052 0.000 1.075 145 N CA 0.608 53.625 53.050 -0.054 0.000 0.889 145 N CB 0.334 38.796 38.487 -0.040 0.000 0.999 145 N HN 0.286 nan 8.380 nan 0.000 0.464 146 S N -0.564 115.087 115.700 -0.081 0.000 2.539 146 S HA 0.338 4.837 4.470 0.048 0.000 0.221 146 S C 1.590 176.160 174.600 -0.051 0.000 0.987 146 S CA -0.154 58.010 58.200 -0.059 0.000 0.929 146 S CB 0.228 63.395 63.200 -0.054 0.000 0.832 146 S HN 0.373 nan 8.310 nan 0.000 0.492 147 A N 1.330 124.118 122.820 -0.054 0.000 1.929 147 A HA 0.252 4.600 4.320 0.048 0.000 0.216 147 A C 2.271 179.901 177.584 0.077 0.000 1.176 147 A CA 1.476 53.526 52.037 0.021 0.000 0.628 147 A CB -0.901 18.153 19.000 0.090 0.000 0.816 147 A HN 0.547 nan 8.150 nan 0.000 0.444 148 A N -0.870 121.972 122.820 0.037 0.000 1.902 148 A HA -0.095 4.254 4.320 0.048 0.000 0.217 148 A C 2.454 179.995 177.584 -0.071 0.000 1.181 148 A CA 2.053 54.006 52.037 -0.140 0.000 0.623 148 A CB -1.025 17.740 19.000 -0.392 0.000 0.818 148 A HN 0.461 nan 8.150 nan 0.000 0.443 149 S N -0.537 115.133 115.700 -0.050 0.000 2.365 149 S HA -0.131 4.367 4.470 0.048 0.000 0.225 149 S C 2.167 176.760 174.600 -0.012 0.000 1.039 149 S CA 1.682 59.865 58.200 -0.028 0.000 1.033 149 S CB -0.428 62.753 63.200 -0.033 0.000 0.887 149 S HN 0.822 nan 8.310 nan 0.000 0.447 150 A N 0.476 123.285 122.820 -0.019 0.000 2.014 150 A HA 0.136 4.485 4.320 0.048 0.000 0.218 150 A C 2.084 179.655 177.584 -0.020 0.000 1.163 150 A CA 0.885 52.904 52.037 -0.030 0.000 0.652 150 A CB -0.486 18.483 19.000 -0.053 0.000 0.808 150 A HN 0.546 nan 8.150 nan 0.000 0.449 151 L N -1.216 120.017 121.223 0.017 0.000 2.109 151 L HA -0.130 4.239 4.340 0.048 0.000 0.207 151 L C 2.778 179.715 176.870 0.113 0.000 1.086 151 L CA 1.109 55.996 54.840 0.078 0.000 0.760 151 L CB -0.382 41.803 42.059 0.210 0.000 0.910 151 L HN 0.399 nan 8.230 nan 0.000 0.437 152 M N -1.128 118.531 119.600 0.099 0.000 2.132 152 M HA -0.182 4.327 4.480 0.048 0.000 0.263 152 M C 2.313 178.686 176.300 0.121 0.000 1.065 152 M CA 1.341 56.734 55.300 0.156 0.000 1.122 152 M CB -0.381 32.315 32.600 0.160 0.000 1.365 152 M HN 0.076 nan 8.290 nan 0.000 0.411 153 V N 0.790 120.736 119.914 0.054 0.000 2.255 153 V HA -0.283 3.865 4.120 0.048 0.000 0.247 153 V C 2.370 178.502 176.094 0.063 0.000 1.051 153 V CA 1.862 64.181 62.300 0.033 0.000 1.018 153 V CB -0.863 30.957 31.823 -0.005 0.000 0.641 153 V HN 0.418 nan 8.190 nan 0.000 0.445 154 L N -0.059 121.198 121.223 0.058 0.000 2.012 154 L HA -0.156 4.213 4.340 0.048 0.000 0.210 154 L C 2.195 179.137 176.870 0.121 0.000 1.073 154 L CA 1.883 56.767 54.840 0.074 0.000 0.748 154 L CB -0.579 41.493 42.059 0.022 0.000 0.891 154 L HN 0.219 nan 8.230 nan 0.000 0.431 155 I N -0.558 120.093 120.570 0.134 0.000 2.118 155 I HA -0.383 3.816 4.170 0.048 0.000 0.241 155 I C 2.547 178.754 176.117 0.149 0.000 1.070 155 I CA 1.864 63.252 61.300 0.148 0.000 1.327 155 I CB -0.359 37.724 38.000 0.138 0.000 1.034 155 I HN 0.421 nan 8.210 nan 0.000 0.405 156 Q N -0.281 119.620 119.800 0.168 0.000 2.230 156 Q HA -0.092 4.276 4.340 0.048 0.000 0.202 156 Q C 2.059 178.145 176.000 0.143 0.000 0.963 156 Q CA 1.439 57.335 55.803 0.154 0.000 0.866 156 Q CB -0.038 28.774 28.738 0.124 0.000 0.931 156 Q HN 0.423 nan 8.270 nan 0.000 0.452 157 S N -0.270 115.526 115.700 0.160 0.000 2.558 157 S HA -0.010 4.489 4.470 0.048 0.000 0.217 157 S C 1.506 176.280 174.600 0.290 0.000 0.975 157 S CA 0.945 59.291 58.200 0.243 0.000 0.912 157 S CB 0.187 63.513 63.200 0.209 0.000 0.776 157 S HN 0.557 nan 8.310 nan 0.000 0.526 158 T N -1.552 113.103 114.554 0.167 0.000 3.463 158 T HA 0.208 4.587 4.350 0.048 0.000 0.203 158 T C 1.810 176.476 174.700 -0.056 0.000 0.955 158 T CA 0.473 62.616 62.100 0.071 0.000 1.230 158 T CB -0.695 68.262 68.868 0.148 0.000 1.392 158 T HN 0.041 nan 8.240 nan 0.000 0.361 159 S N 1.789 117.465 115.700 -0.039 0.000 2.369 159 S HA -0.149 4.350 4.470 0.048 0.000 0.225 159 S C 2.132 176.613 174.600 -0.197 0.000 1.043 159 S CA 1.746 59.863 58.200 -0.138 0.000 1.074 159 S CB -0.548 62.601 63.200 -0.086 0.000 0.962 159 S HN 0.530 nan 8.310 nan 0.000 0.433 160 E N 1.331 121.491 120.200 -0.066 0.000 2.046 160 E HA 0.025 4.404 4.350 0.048 0.000 0.190 160 E C 2.461 179.073 176.600 0.020 0.000 0.982 160 E CA 1.006 57.399 56.400 -0.011 0.000 0.800 160 E CB -0.769 29.002 29.700 0.118 0.000 0.756 160 E HN 0.462 nan 8.360 nan 0.000 0.449 161 A N 2.055 124.897 122.820 0.036 0.000 1.903 161 A HA -0.221 4.127 4.320 0.048 0.000 0.219 161 A C 2.487 180.013 177.584 -0.098 0.000 1.191 161 A CA 2.646 54.695 52.037 0.020 0.000 0.638 161 A CB -0.828 18.214 19.000 0.069 0.000 0.823 161 A HN 0.285 nan 8.150 nan 0.000 0.451 162 A N -0.505 122.199 122.820 -0.193 0.000 1.940 162 A HA -0.213 4.136 4.320 0.048 0.000 0.219 162 A C 2.246 179.677 177.584 -0.255 0.000 1.176 162 A CA 1.818 53.705 52.037 -0.250 0.000 0.631 162 A CB -0.429 18.402 19.000 -0.282 0.000 0.814 162 A HN 0.597 nan 8.150 nan 0.000 0.446 163 R N -2.861 117.429 120.500 -0.350 0.000 2.161 163 R HA 0.085 4.454 4.340 0.048 0.000 0.213 163 R C -0.630 175.315 176.300 -0.591 0.000 1.055 163 R CA 0.615 56.362 56.100 -0.588 0.000 0.996 163 R CB 0.048 29.667 30.300 -1.136 0.000 0.901 163 R HN 0.552 nan 8.270 nan 0.000 0.456 164 Y N -0.333 119.928 120.300 -0.065 0.000 2.331 164 Y HA 0.244 4.823 4.550 0.048 0.000 0.326 164 Y C 0.425 176.357 175.900 0.054 0.000 1.020 164 Y CA -1.065 57.058 58.100 0.039 0.000 1.136 164 Y CB 1.727 40.238 38.460 0.085 0.000 1.157 164 Y HN -0.302 nan 8.280 nan 0.000 0.444 165 K N 1.632 122.158 120.400 0.210 0.000 2.218 165 K HA -0.206 4.142 4.320 0.048 0.000 0.205 165 K C 1.534 178.260 176.600 0.209 0.000 1.046 165 K CA 1.635 58.016 56.287 0.156 0.000 0.933 165 K CB -0.053 32.526 32.500 0.133 0.000 0.728 165 K HN 0.628 nan 8.250 nan 0.000 0.454 166 F N 1.245 121.271 119.950 0.126 0.000 2.206 166 F HA -0.042 4.514 4.527 0.048 0.000 0.298 166 F C 1.673 177.524 175.800 0.086 0.000 1.090 166 F CA 0.959 59.008 58.000 0.081 0.000 1.323 166 F CB 0.005 39.038 39.000 0.054 0.000 1.028 166 F HN -0.117 nan 8.300 nan 0.000 0.492 167 I N 0.086 120.719 120.570 0.105 0.000 2.163 167 I HA -0.269 3.930 4.170 0.048 0.000 0.240 167 I C 2.496 178.644 176.117 0.052 0.000 1.081 167 I CA 1.693 63.023 61.300 0.050 0.000 1.353 167 I CB -0.722 37.374 38.000 0.161 0.000 1.054 167 I HN 0.205 nan 8.210 nan 0.000 0.407 168 E N 1.258 121.516 120.200 0.097 0.000 2.035 168 E HA -0.387 3.992 4.350 0.048 0.000 0.204 168 E C 2.127 178.808 176.600 0.135 0.000 1.025 168 E CA 2.595 59.078 56.400 0.138 0.000 0.835 168 E CB -0.140 29.576 29.700 0.026 0.000 0.764 168 E HN 0.590 nan 8.360 nan 0.000 0.457 169 Q N 0.189 119.997 119.800 0.014 0.000 2.096 169 Q HA -0.233 4.136 4.340 0.048 0.000 0.204 169 Q C 2.110 178.014 176.000 -0.161 0.000 0.982 169 Q CA 1.959 57.737 55.803 -0.041 0.000 0.850 169 Q CB -0.376 28.332 28.738 -0.049 0.000 0.901 169 Q HN 0.265 nan 8.270 nan 0.000 0.422 170 Q N 0.195 119.804 119.800 -0.319 0.000 2.119 170 Q HA -0.023 4.345 4.340 0.048 0.000 0.201 170 Q C 2.276 177.996 176.000 -0.466 0.000 0.972 170 Q CA 1.409 56.907 55.803 -0.507 0.000 0.847 170 Q CB -0.082 28.272 28.738 -0.639 0.000 0.903 170 Q HN 0.568 nan 8.270 nan 0.000 0.433 171 I N -0.244 120.265 120.570 -0.101 0.000 2.233 171 I HA -0.139 4.059 4.170 0.048 0.000 0.243 171 I C 2.210 178.215 176.117 -0.186 0.000 1.093 171 I CA 1.162 62.473 61.300 0.018 0.000 1.380 171 I CB -0.502 37.539 38.000 0.069 0.000 1.067 171 I HN 0.185 nan 8.210 nan 0.000 0.413 172 G N 0.606 109.315 108.800 -0.152 0.000 2.534 172 G HA2 -0.228 3.761 3.960 0.048 0.000 0.217 172 G HA3 -0.228 3.761 3.960 0.048 0.000 0.217 172 G C 1.662 176.531 174.900 -0.052 0.000 1.128 172 G CA 0.360 45.398 45.100 -0.104 0.000 0.784 172 G HN 0.334 nan 8.290 nan 0.000 0.542 173 K N 0.119 120.453 120.400 -0.110 0.000 2.228 173 K HA 0.059 4.407 4.320 0.048 0.000 0.202 173 K C 0.596 177.124 176.600 -0.120 0.000 1.051 173 K CA -0.064 56.153 56.287 -0.116 0.000 0.960 173 K CB 0.067 32.457 32.500 -0.183 0.000 0.743 173 K HN -0.006 nan 8.250 nan 0.000 0.458 174 R N 1.223 121.635 120.500 -0.146 0.000 2.612 174 R HA 0.100 4.469 4.340 0.048 0.000 0.273 174 R C 0.590 176.878 176.300 -0.019 0.000 1.376 174 R CA -0.116 55.946 56.100 -0.063 0.000 1.171 174 R CB 0.829 31.139 30.300 0.017 0.000 1.151 174 R HN -0.010 nan 8.270 nan 0.000 0.560 175 V N 0.922 120.833 119.914 -0.006 0.000 2.685 175 V HA -0.073 4.075 4.120 0.048 0.000 0.244 175 V C 0.738 176.854 176.094 0.036 0.000 1.054 175 V CA 1.699 64.012 62.300 0.021 0.000 1.076 175 V CB 0.002 31.838 31.823 0.022 0.000 0.725 175 V HN 0.752 nan 8.190 nan 0.000 0.467 176 D N -0.897 119.517 120.400 0.023 0.000 2.563 176 D HA 0.188 4.857 4.640 0.048 0.000 0.237 176 D C 0.227 176.544 176.300 0.028 0.000 1.282 176 D CA -0.280 53.734 54.000 0.023 0.000 0.816 176 D CB 0.129 40.930 40.800 0.001 0.000 1.066 176 D HN 0.569 nan 8.370 nan 0.000 0.501 177 K N -1.421 119.001 120.400 0.038 0.000 2.466 177 K HA 0.683 5.031 4.320 0.048 0.000 0.277 177 K C -0.788 175.859 176.600 0.077 0.000 1.039 177 K CA -0.955 55.360 56.287 0.047 0.000 0.904 177 K CB 1.189 33.712 32.500 0.037 0.000 1.506 177 K HN -0.031 nan 8.250 nan 0.000 0.441 178 T N -1.733 112.877 114.554 0.093 0.000 2.940 178 T HA 0.782 5.161 4.350 0.048 0.000 0.288 178 T C -0.667 174.164 174.700 0.219 0.000 1.045 178 T CA -0.786 61.396 62.100 0.136 0.000 1.018 178 T CB 0.818 69.716 68.868 0.049 0.000 1.151 178 T HN 0.634 nan 8.240 nan 0.000 0.529 179 F N -0.570 119.362 119.950 -0.031 0.000 2.645 179 F HA 0.793 5.347 4.527 0.046 0.000 0.310 179 F C -2.337 173.447 175.800 -0.028 0.000 1.102 179 F CA -1.982 56.000 58.000 -0.029 0.000 0.952 179 F CB 0.740 39.717 39.000 -0.038 0.000 1.326 179 F HN 0.502 nan 8.300 nan 0.000 0.456 180 L N 4.713 125.854 121.223 -0.135 0.000 2.264 180 L HA 0.546 4.914 4.340 0.048 0.000 0.289 180 L C -2.156 174.558 176.870 -0.259 0.000 1.044 180 L CA -2.577 52.123 54.840 -0.233 0.000 0.807 180 L CB 0.663 42.676 42.059 -0.077 0.000 1.192 180 L HN 0.482 nan 8.230 nan 0.000 0.425 181 P HA 0.128 nan 4.420 nan 0.000 0.271 181 P C -0.402 176.890 177.300 -0.012 0.000 1.216 181 P CA -0.377 62.599 63.100 -0.207 0.000 0.771 181 P CB 0.803 32.361 31.700 -0.237 0.000 0.864 182 S N 2.886 118.653 115.700 0.111 0.000 2.589 182 S HA 0.088 4.587 4.470 0.048 0.000 0.265 182 S C 1.666 176.295 174.600 0.047 0.000 1.342 182 S CA -0.613 57.645 58.200 0.095 0.000 1.005 182 S CB 0.004 63.298 63.200 0.158 0.000 0.909 182 S HN 0.385 nan 8.310 nan 0.000 0.555 183 L N 1.017 122.255 121.223 0.025 0.000 2.189 183 L HA -0.166 4.202 4.340 0.048 0.000 0.214 183 L C 3.019 179.890 176.870 0.002 0.000 1.097 183 L CA 1.496 56.336 54.840 0.001 0.000 0.764 183 L CB -1.345 40.711 42.059 -0.005 0.000 0.900 183 L HN 0.951 nan 8.230 nan 0.000 0.436 184 A N 0.764 123.603 122.820 0.032 0.000 1.865 184 A HA -0.230 4.118 4.320 0.048 0.000 0.217 184 A C 2.199 179.799 177.584 0.027 0.000 1.191 184 A CA 1.829 53.874 52.037 0.014 0.000 0.623 184 A CB -0.651 18.369 19.000 0.034 0.000 0.826 184 A HN 0.342 nan 8.150 nan 0.000 0.444 185 I N -0.162 120.479 120.570 0.119 0.000 2.179 185 I HA -0.245 3.954 4.170 0.048 0.000 0.242 185 I C 2.208 178.302 176.117 -0.039 0.000 1.088 185 I CA 0.925 62.274 61.300 0.080 0.000 1.357 185 I CB -0.307 37.761 38.000 0.114 0.000 1.051 185 I HN 0.249 nan 8.210 nan 0.000 0.409 186 I N 0.254 120.792 120.570 -0.053 0.000 2.127 186 I HA -0.327 3.871 4.170 0.048 0.000 0.241 186 I C 2.805 178.871 176.117 -0.084 0.000 1.075 186 I CA 1.633 62.870 61.300 -0.105 0.000 1.334 186 I CB -1.685 36.254 38.000 -0.102 0.000 1.040 186 I HN 0.237 nan 8.210 nan 0.000 0.405 187 S N 0.688 116.351 115.700 -0.062 0.000 2.365 187 S HA -0.184 4.315 4.470 0.048 0.000 0.225 187 S C 2.178 176.739 174.600 -0.065 0.000 1.039 187 S CA 1.438 59.610 58.200 -0.046 0.000 1.033 187 S CB -0.337 62.836 63.200 -0.044 0.000 0.887 187 S HN 0.404 nan 8.310 nan 0.000 0.447 188 L N 0.839 121.952 121.223 -0.183 0.000 2.046 188 L HA -0.111 4.257 4.340 0.048 0.000 0.208 188 L C 2.731 179.478 176.870 -0.205 0.000 1.077 188 L CA 1.738 56.306 54.840 -0.452 0.000 0.747 188 L CB -0.647 40.823 42.059 -0.982 0.000 0.896 188 L HN 0.414 nan 8.230 nan 0.000 0.432 189 E N 0.064 120.229 120.200 -0.059 0.000 2.038 189 E HA -0.217 4.162 4.350 0.048 0.000 0.195 189 E C 1.956 178.716 176.600 0.267 0.000 1.000 189 E CA 1.380 57.888 56.400 0.179 0.000 0.803 189 E CB -0.186 29.553 29.700 0.065 0.000 0.750 189 E HN 0.440 nan 8.360 nan 0.000 0.448 190 N N 0.413 119.199 118.700 0.143 0.000 2.149 190 N HA -0.084 4.685 4.740 0.048 0.000 0.188 190 N C 1.443 177.081 175.510 0.213 0.000 1.019 190 N CA 0.979 54.129 53.050 0.166 0.000 0.857 190 N CB -0.155 38.377 38.487 0.076 0.000 0.997 190 N HN -0.051 nan 8.380 nan 0.000 0.426 191 S N -0.517 115.313 115.700 0.216 0.000 2.605 191 S HA 0.030 4.529 4.470 0.048 0.000 0.217 191 S C 1.085 175.881 174.600 0.325 0.000 0.958 191 S CA -0.559 57.773 58.200 0.219 0.000 0.919 191 S CB -0.010 63.288 63.200 0.164 0.000 0.780 191 S HN 0.477 nan 8.310 nan 0.000 0.507 192 W N 2.359 123.806 121.300 0.244 0.000 2.388 192 W HA -0.065 4.624 4.660 0.049 0.000 0.294 192 W C 2.438 179.028 176.519 0.119 0.000 1.212 192 W CA 1.120 58.616 57.345 0.252 0.000 1.271 192 W CB -0.641 28.968 29.460 0.247 0.000 1.126 192 W HN 0.292 nan 8.180 nan 0.000 0.535 193 S N -0.102 115.622 115.700 0.040 0.000 2.357 193 S HA -0.059 4.439 4.470 0.048 0.000 0.221 193 S C 2.040 176.539 174.600 -0.168 0.000 1.031 193 S CA 1.714 59.800 58.200 -0.191 0.000 0.982 193 S CB -0.789 62.414 63.200 0.005 0.000 0.853 193 S HN 0.229 nan 8.310 nan 0.000 0.458 194 A N 1.386 124.179 122.820 -0.045 0.000 1.897 194 A HA 0.190 4.538 4.320 0.048 0.000 0.215 194 A C 2.269 179.790 177.584 -0.105 0.000 1.181 194 A CA 1.040 53.042 52.037 -0.059 0.000 0.620 194 A CB -0.799 18.206 19.000 0.008 0.000 0.821 194 A HN 0.559 nan 8.150 nan 0.000 0.443 195 L N -0.396 120.806 121.223 -0.035 0.000 2.046 195 L HA -0.169 4.199 4.340 0.048 0.000 0.208 195 L C 2.851 179.615 176.870 -0.177 0.000 1.077 195 L CA 1.590 56.406 54.840 -0.041 0.000 0.747 195 L CB -0.311 41.837 42.059 0.147 0.000 0.896 195 L HN 0.376 nan 8.230 nan 0.000 0.432 196 S N -0.254 115.306 115.700 -0.233 0.000 2.359 196 S HA -0.292 4.206 4.470 0.048 0.000 0.224 196 S C 1.868 176.305 174.600 -0.271 0.000 1.035 196 S CA 1.919 59.933 58.200 -0.310 0.000 1.018 196 S CB -0.221 62.620 63.200 -0.599 0.000 0.876 196 S HN 0.320 nan 8.310 nan 0.000 0.448 197 K N 0.858 121.096 120.400 -0.269 0.000 2.063 197 K HA -0.136 4.212 4.320 0.048 0.000 0.208 197 K C 2.197 178.633 176.600 -0.274 0.000 1.048 197 K CA 1.249 57.400 56.287 -0.226 0.000 0.928 197 K CB -0.083 32.311 32.500 -0.177 0.000 0.713 197 K HN 0.152 nan 8.250 nan 0.000 0.442 198 Q N 0.326 119.871 119.800 -0.426 0.000 2.167 198 Q HA -0.090 4.279 4.340 0.048 0.000 0.202 198 Q C 2.160 177.748 176.000 -0.688 0.000 0.970 198 Q CA 1.258 56.615 55.803 -0.743 0.000 0.855 198 Q CB -0.078 27.844 28.738 -1.360 0.000 0.911 198 Q HN 0.459 nan 8.270 nan 0.000 0.438 199 I N 0.572 120.876 120.570 -0.443 0.000 2.353 199 I HA -0.281 3.918 4.170 0.048 0.000 0.248 199 I C 2.387 178.528 176.117 0.040 0.000 1.119 199 I CA 0.916 62.163 61.300 -0.088 0.000 1.417 199 I CB -0.172 37.848 38.000 0.034 0.000 1.078 199 I HN 0.189 nan 8.210 nan 0.000 0.421 200 Q N 0.689 120.453 119.800 -0.061 0.000 2.030 200 Q HA -0.208 4.161 4.340 0.048 0.000 0.204 200 Q C 2.373 178.357 176.000 -0.026 0.000 0.986 200 Q CA 1.772 57.548 55.803 -0.044 0.000 0.843 200 Q CB -0.173 28.514 28.738 -0.086 0.000 0.904 200 Q HN 0.521 nan 8.270 nan 0.000 0.420 201 I N 0.502 121.035 120.570 -0.061 0.000 2.226 201 I HA -0.279 3.920 4.170 0.048 0.000 0.245 201 I C 2.391 178.529 176.117 0.035 0.000 1.100 201 I CA 0.922 62.204 61.300 -0.031 0.000 1.374 201 I CB -0.558 37.405 38.000 -0.061 0.000 1.057 201 I HN 0.186 nan 8.210 nan 0.000 0.413 202 A N 1.047 123.912 122.820 0.075 0.000 2.024 202 A HA -0.230 4.118 4.320 0.048 0.000 0.220 202 A C 2.458 180.185 177.584 0.237 0.000 1.164 202 A CA 2.136 54.288 52.037 0.193 0.000 0.643 202 A CB -0.755 18.415 19.000 0.283 0.000 0.806 202 A HN 0.575 nan 8.150 nan 0.000 0.451 203 S N -0.689 115.133 115.700 0.204 0.000 2.474 203 S HA -0.078 4.421 4.470 0.048 0.000 0.235 203 S C 1.299 175.922 174.600 0.039 0.000 0.997 203 S CA 1.555 59.814 58.200 0.098 0.000 0.949 203 S CB -0.775 62.383 63.200 -0.071 0.000 0.766 203 S HN 0.810 nan 8.310 nan 0.000 0.517 204 T N -2.090 112.490 114.554 0.044 0.000 3.252 204 T HA 0.417 4.795 4.350 0.048 0.000 0.286 204 T C 0.113 174.837 174.700 0.040 0.000 1.013 204 T CA -0.536 61.578 62.100 0.025 0.000 0.914 204 T CB -0.290 68.580 68.868 0.003 0.000 1.131 204 T HN 0.307 nan 8.240 nan 0.000 0.529 205 N N 1.515 120.256 118.700 0.069 0.000 2.547 205 N HA 0.210 4.978 4.740 0.048 0.000 0.285 205 N C -0.457 175.104 175.510 0.084 0.000 1.600 205 N CA -0.392 52.699 53.050 0.068 0.000 0.872 205 N CB -0.456 38.073 38.487 0.070 0.000 1.412 205 N HN 0.288 nan 8.380 nan 0.000 0.489 206 N N 0.314 119.066 118.700 0.088 0.000 2.710 206 N HA -0.220 4.549 4.740 0.048 0.000 0.249 206 N C 0.769 176.340 175.510 0.102 0.000 1.059 206 N CA 1.276 54.380 53.050 0.090 0.000 0.720 206 N CB -1.081 37.440 38.487 0.057 0.000 0.983 206 N HN 0.584 nan 8.380 nan 0.000 0.544 207 G N -2.198 106.695 108.800 0.155 0.000 2.179 207 G HA2 -0.342 3.646 3.960 0.048 0.000 0.260 207 G HA3 -0.342 3.646 3.960 0.048 0.000 0.260 207 G C -0.213 174.741 174.900 0.090 0.000 0.977 207 G CA 0.249 45.416 45.100 0.112 0.000 0.641 207 G HN 0.386 nan 8.290 nan 0.000 0.533 208 Q N -0.008 119.861 119.800 0.115 0.000 2.267 208 Q HA 0.536 4.904 4.340 0.048 0.000 0.255 208 Q C 0.267 176.436 176.000 0.282 0.000 0.923 208 Q CA -0.587 55.294 55.803 0.130 0.000 0.925 208 Q CB 0.779 29.561 28.738 0.074 0.000 1.195 208 Q HN 0.175 nan 8.270 nan 0.000 0.417 209 F N 1.207 121.152 119.950 -0.009 0.000 2.506 209 F HA -0.017 4.539 4.527 0.048 0.000 0.351 209 F C 1.786 177.586 175.800 -0.000 0.000 1.136 209 F CA -0.356 57.642 58.000 -0.003 0.000 1.298 209 F CB 0.325 39.320 39.000 -0.008 0.000 1.145 209 F HN 0.655 nan 8.300 nan 0.000 0.593 210 E N 0.307 120.599 120.200 0.154 0.000 2.170 210 E HA -0.001 4.378 4.350 0.048 0.000 0.191 210 E C -0.348 176.305 176.600 0.089 0.000 0.981 210 E CA 0.644 57.096 56.400 0.086 0.000 0.830 210 E CB 0.366 30.086 29.700 0.033 0.000 0.775 210 E HN 0.474 nan 8.360 nan 0.000 0.470 211 S N 2.146 117.913 115.700 0.112 0.000 2.733 211 S HA 0.319 4.818 4.470 0.048 0.000 0.294 211 S C -2.657 172.063 174.600 0.199 0.000 1.149 211 S CA -1.273 56.990 58.200 0.106 0.000 1.034 211 S CB 1.841 65.071 63.200 0.050 0.000 1.015 211 S HN 0.083 nan 8.310 nan 0.000 0.486 212 P HA -0.061 nan 4.420 nan 0.000 0.263 212 P C -0.849 176.561 177.300 0.183 0.000 1.162 212 P CA 0.091 63.294 63.100 0.171 0.000 0.758 212 P CB 0.330 32.075 31.700 0.075 0.000 0.773 213 V N 4.758 124.810 119.914 0.229 0.000 2.409 213 V HA 0.151 4.300 4.120 0.048 0.000 0.291 213 V C 0.424 176.584 176.094 0.110 0.000 1.020 213 V CA -0.735 61.670 62.300 0.175 0.000 0.848 213 V CB 2.122 34.097 31.823 0.254 0.000 0.990 213 V HN 0.238 nan 8.190 nan 0.000 0.430 214 V N 7.213 127.170 119.914 0.072 0.000 2.385 214 V HA 0.411 4.560 4.120 0.048 0.000 0.269 214 V C 0.093 176.208 176.094 0.035 0.000 1.043 214 V CA -0.126 62.198 62.300 0.041 0.000 0.906 214 V CB 1.110 32.949 31.823 0.027 0.000 0.995 214 V HN 0.595 nan 8.190 nan 0.000 0.467 215 L N 5.300 126.534 121.223 0.019 0.000 2.313 215 L HA 0.643 5.011 4.340 0.048 0.000 0.268 215 L C -0.647 176.211 176.870 -0.021 0.000 1.010 215 L CA -0.946 53.893 54.840 -0.001 0.000 0.814 215 L CB 1.962 44.016 42.059 -0.010 0.000 1.304 215 L HN 0.344 nan 8.230 nan 0.000 0.441 216 I N 1.737 122.287 120.570 -0.033 0.000 2.354 216 I HA 0.238 4.437 4.170 0.048 0.000 0.292 216 I C -0.088 175.991 176.117 -0.064 0.000 0.989 216 I CA -0.626 60.652 61.300 -0.038 0.000 1.188 216 I CB 0.987 38.971 38.000 -0.026 0.000 1.342 216 I HN 0.640 nan 8.210 nan 0.000 0.457 217 N N 5.033 123.691 118.700 -0.070 0.000 2.418 217 N HA 0.297 5.066 4.740 0.048 0.000 0.283 217 N C 0.706 176.165 175.510 -0.086 0.000 1.267 217 N CA -0.416 52.570 53.050 -0.107 0.000 0.975 217 N CB 0.484 38.911 38.487 -0.100 0.000 1.167 217 N HN 0.540 nan 8.380 nan 0.000 0.581 218 A N -1.386 121.367 122.820 -0.112 0.000 2.209 218 A HA -0.047 4.301 4.320 0.048 0.000 0.212 218 A C 1.191 178.774 177.584 -0.002 0.000 1.158 218 A CA 0.776 52.791 52.037 -0.036 0.000 0.742 218 A CB -0.570 18.411 19.000 -0.032 0.000 0.790 218 A HN 0.659 nan 8.150 nan 0.000 0.472 219 Q N -0.841 118.946 119.800 -0.020 0.000 2.246 219 Q HA 0.198 4.566 4.340 0.048 0.000 0.202 219 Q C -0.057 175.938 176.000 -0.008 0.000 0.883 219 Q CA 0.277 56.074 55.803 -0.009 0.000 0.952 219 Q CB -0.150 28.579 28.738 -0.015 0.000 1.078 219 Q HN 0.755 nan 8.270 nan 0.000 0.493 220 N N -0.843 117.850 118.700 -0.011 0.000 2.850 220 N HA -0.212 4.557 4.740 0.048 0.000 0.249 220 N C -0.897 174.605 175.510 -0.014 0.000 1.060 220 N CA 0.382 53.427 53.050 -0.009 0.000 0.825 220 N CB -0.753 37.734 38.487 -0.001 0.000 1.132 220 N HN 0.335 nan 8.380 nan 0.000 0.564 221 Q N 0.608 120.396 119.800 -0.021 0.000 2.259 221 Q HA 0.325 4.694 4.340 0.048 0.000 0.249 221 Q C -0.039 175.947 176.000 -0.024 0.000 0.914 221 Q CA -0.332 55.459 55.803 -0.021 0.000 0.904 221 Q CB 1.032 29.755 28.738 -0.024 0.000 1.213 221 Q HN 0.160 nan 8.270 nan 0.000 0.428 222 R N 1.382 121.871 120.500 -0.018 0.000 2.316 222 R HA 0.232 4.601 4.340 0.048 0.000 0.314 222 R C -0.417 175.871 176.300 -0.020 0.000 1.069 222 R CA -0.243 55.847 56.100 -0.016 0.000 0.959 222 R CB 0.292 30.587 30.300 -0.009 0.000 0.987 222 R HN 0.422 nan 8.270 nan 0.000 0.446 223 V N -0.315 119.585 119.914 -0.023 0.000 2.735 223 V HA 0.572 4.720 4.120 0.048 0.000 0.310 223 V C -0.296 175.784 176.094 -0.023 0.000 1.061 223 V CA -0.728 61.554 62.300 -0.030 0.000 0.913 223 V CB 2.332 34.129 31.823 -0.043 0.000 1.005 223 V HN 0.572 nan 8.190 nan 0.000 0.428 224 T N 6.437 120.972 114.554 -0.032 0.000 2.770 224 T HA 0.648 5.027 4.350 0.048 0.000 0.283 224 T C -0.372 174.288 174.700 -0.066 0.000 0.988 224 T CA -0.219 61.864 62.100 -0.028 0.000 0.957 224 T CB 0.890 69.741 68.868 -0.028 0.000 0.930 224 T HN 0.618 nan 8.240 nan 0.000 0.443 225 I N 4.268 124.804 120.570 -0.056 0.000 2.339 225 I HA 0.325 4.524 4.170 0.048 0.000 0.290 225 I C 1.343 177.232 176.117 -0.380 0.000 0.994 225 I CA -0.561 60.627 61.300 -0.186 0.000 1.191 225 I CB 0.875 38.854 38.000 -0.035 0.000 1.343 225 I HN 0.796 nan 8.210 nan 0.000 0.458 226 T N 1.504 115.669 114.554 -0.647 0.000 3.058 226 T HA 0.252 4.631 4.350 0.048 0.000 0.278 226 T C 0.089 174.217 174.700 -0.953 0.000 0.974 226 T CA -0.304 61.395 62.100 -0.668 0.000 0.893 226 T CB -0.169 68.551 68.868 -0.247 0.000 1.138 226 T HN 0.669 nan 8.240 nan 0.000 0.529 227 N N -0.506 117.460 118.700 -1.224 0.000 3.227 227 N HA 0.282 5.051 4.740 0.048 0.000 0.241 227 N C 0.373 175.623 175.510 -0.433 0.000 1.480 227 N CA -0.377 52.297 53.050 -0.628 0.000 0.886 227 N CB 1.094 39.406 38.487 -0.292 0.000 1.406 227 N HN 0.153 nan 8.380 nan 0.000 0.514 228 V N -3.458 116.315 119.914 -0.235 0.000 3.573 228 V HA 0.253 4.401 4.120 0.048 0.000 0.270 228 V C 0.091 176.052 176.094 -0.222 0.000 1.221 228 V CA 1.071 63.203 62.300 -0.279 0.000 1.163 228 V CB -0.685 30.732 31.823 -0.676 0.000 0.847 228 V HN 0.615 nan 8.190 nan 0.000 0.468 229 D N 1.438 121.732 120.400 -0.176 0.000 2.354 229 D HA 0.291 4.959 4.640 0.048 0.000 0.209 229 D C 1.329 177.565 176.300 -0.107 0.000 1.015 229 D CA 0.881 54.808 54.000 -0.121 0.000 0.867 229 D CB 0.434 41.173 40.800 -0.101 0.000 0.933 229 D HN 0.637 nan 8.370 nan 0.000 0.520 230 A N 0.593 123.332 122.820 -0.135 0.000 2.584 230 A HA 0.227 4.576 4.320 0.048 0.000 0.239 230 A C 1.787 179.340 177.584 -0.052 0.000 1.043 230 A CA 0.689 52.665 52.037 -0.102 0.000 0.756 230 A CB 0.193 19.119 19.000 -0.125 0.000 0.963 230 A HN 0.226 nan 8.150 nan 0.000 0.511 231 G N 1.425 110.199 108.800 -0.043 0.000 2.475 231 G HA2 -0.181 3.808 3.960 0.048 0.000 0.220 231 G HA3 -0.181 3.808 3.960 0.048 0.000 0.220 231 G C 1.336 176.243 174.900 0.012 0.000 1.125 231 G CA 1.176 46.263 45.100 -0.021 0.000 0.755 231 G HN 0.975 nan 8.290 nan 0.000 0.565 232 V N 0.186 120.114 119.914 0.024 0.000 2.626 232 V HA -0.102 4.046 4.120 0.048 0.000 0.252 232 V C 2.844 179.015 176.094 0.129 0.000 1.067 232 V CA 1.704 64.059 62.300 0.092 0.000 1.081 232 V CB 0.040 31.932 31.823 0.114 0.000 0.686 232 V HN 0.230 nan 8.190 nan 0.000 0.468 233 V N 0.365 120.330 119.914 0.085 0.000 2.535 233 V HA -0.113 4.036 4.120 0.048 0.000 0.246 233 V C 2.612 178.740 176.094 0.056 0.000 1.045 233 V CA 2.133 64.481 62.300 0.079 0.000 1.058 233 V CB -0.608 31.234 31.823 0.032 0.000 0.689 233 V HN 0.782 nan 8.190 nan 0.000 0.461 234 T N -3.262 111.310 114.554 0.030 0.000 3.054 234 T HA 0.040 4.418 4.350 0.048 0.000 0.259 234 T C 1.099 175.827 174.700 0.046 0.000 1.092 234 T CA 0.994 63.112 62.100 0.029 0.000 1.121 234 T CB 0.144 69.015 68.868 0.004 0.000 0.912 234 T HN 0.367 nan 8.240 nan 0.000 0.489 235 S N 0.747 116.481 115.700 0.056 0.000 3.025 235 S HA 0.394 4.893 4.470 0.048 0.000 0.251 235 S C 0.236 174.894 174.600 0.097 0.000 0.954 235 S CA -0.720 57.518 58.200 0.063 0.000 1.092 235 S CB 0.265 63.491 63.200 0.044 0.000 1.079 235 S HN 0.416 nan 8.310 nan 0.000 0.543 236 N N 1.281 120.058 118.700 0.128 0.000 2.707 236 N HA 0.231 5.000 4.740 0.048 0.000 0.330 236 N C -0.256 175.386 175.510 0.221 0.000 0.667 236 N CA -0.188 52.983 53.050 0.202 0.000 1.417 236 N CB -0.239 38.379 38.487 0.218 0.000 1.416 236 N HN 0.326 nan 8.380 nan 0.000 1.551 237 I N 1.749 122.452 120.570 0.222 0.000 2.752 237 I HA 0.081 4.279 4.170 0.048 0.000 0.289 237 I C 0.687 176.821 176.117 0.028 0.000 1.197 237 I CA 0.669 62.012 61.300 0.072 0.000 1.432 237 I CB 0.899 38.964 38.000 0.108 0.000 1.359 237 I HN 0.487 nan 8.210 nan 0.000 0.571 238 A N 7.927 130.716 122.820 -0.051 0.000 2.498 238 A HA 0.476 4.824 4.320 0.048 0.000 0.238 238 A C 0.002 177.572 177.584 -0.023 0.000 1.225 238 A CA -0.062 51.957 52.037 -0.029 0.000 0.978 238 A CB 0.414 19.384 19.000 -0.051 0.000 1.142 238 A HN 0.562 nan 8.150 nan 0.000 0.552 239 L N 0.482 121.710 121.223 0.009 0.000 2.482 239 L HA 0.488 4.857 4.340 0.048 0.000 0.263 239 L C -1.457 175.563 176.870 0.250 0.000 0.957 239 L CA -0.511 54.390 54.840 0.101 0.000 0.836 239 L CB 2.305 44.416 42.059 0.087 0.000 1.324 239 L HN 0.070 nan 8.230 nan 0.000 0.406 240 L N 3.571 124.862 121.223 0.114 0.000 2.287 240 L HA 0.408 4.776 4.340 0.048 0.000 0.287 240 L C -0.322 176.439 176.870 -0.182 0.000 1.022 240 L CA -0.788 54.011 54.840 -0.067 0.000 0.814 240 L CB 1.728 43.741 42.059 -0.077 0.000 1.217 240 L HN 0.381 nan 8.230 nan 0.000 0.420 241 L N 4.414 125.243 121.223 -0.657 0.000 2.513 241 L HA 0.077 4.445 4.340 0.048 0.000 0.272 241 L C 0.533 177.185 176.870 -0.363 0.000 1.187 241 L CA 0.678 55.106 54.840 -0.685 0.000 0.895 241 L CB 0.056 41.368 42.059 -1.244 0.000 1.147 241 L HN 0.552 nan 8.230 nan 0.000 0.483 242 N N 4.005 122.586 118.700 -0.198 0.000 2.492 242 N HA 0.007 4.776 4.740 0.048 0.000 0.262 242 N C 1.073 176.501 175.510 -0.137 0.000 1.202 242 N CA 0.097 53.063 53.050 -0.139 0.000 0.926 242 N CB 0.867 39.302 38.487 -0.086 0.000 1.078 242 N HN 0.729 nan 8.380 nan 0.000 0.454 243 R N 3.034 123.459 120.500 -0.124 0.000 2.159 243 R HA -0.093 4.275 4.340 0.048 0.000 0.237 243 R C 0.482 176.740 176.300 -0.071 0.000 1.131 243 R CA 1.377 57.415 56.100 -0.104 0.000 0.982 243 R CB -0.361 29.882 30.300 -0.096 0.000 0.868 243 R HN 0.575 nan 8.270 nan 0.000 0.453 244 N N 0.772 119.436 118.700 -0.061 0.000 2.322 244 N HA -0.003 4.766 4.740 0.048 0.000 0.194 244 N C 0.829 176.319 175.510 -0.032 0.000 1.126 244 N CA -0.211 52.814 53.050 -0.042 0.000 0.845 244 N CB 0.016 38.480 38.487 -0.039 0.000 0.976 244 N HN 0.385 nan 8.380 nan 0.000 0.475 245 N N 1.448 120.127 118.700 -0.034 0.000 2.364 245 N HA -0.099 4.669 4.740 0.048 0.000 0.183 245 N C 0.201 175.717 175.510 0.010 0.000 1.022 245 N CA 0.723 53.768 53.050 -0.008 0.000 0.883 245 N CB 0.211 38.700 38.487 0.003 0.000 0.965 245 N HN 0.311 nan 8.380 nan 0.000 0.438 246 M N -1.277 118.322 119.600 -0.001 0.000 2.446 246 M HA 0.589 5.097 4.480 0.048 0.000 0.294 246 M C -0.374 175.921 176.300 -0.008 0.000 1.158 246 M CA -0.816 54.486 55.300 0.003 0.000 0.899 246 M CB 2.251 34.859 32.600 0.013 0.000 1.687 246 M HN -0.189 nan 8.290 nan 0.000 0.455 247 A N 0.000 122.817 122.820 -0.005 0.000 2.254 247 A HA 0.000 4.349 4.320 0.048 0.000 0.244 247 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 247 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486