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 2vap_1_A DATA FIRST_RESID 20 DATA SEQUENCE LELSPEDKEL LEYLQQTKAK ITVVGCGGAG NNTITRLKME GIEGAKTVAI DATA SEQUENCE NTDAQQLIRT KADKKILIGK KLTRGLGAGG NPKIGEEAAK ESAEEIKAAI DATA SEQUENCE QDSDMVFITC GLGGGTGTGS APVVAEISKK IGALTVAVVT LPFVMEGKVR DATA SEQUENCE MKNAMEGLER LKQHTDTLVV IPNEKLFEIV PNMPLKLAFK VADEVLINAV DATA SEQUENCE KGLVELITKD GLINVDFADV KAVMNNGGLA MIGIGESDSE KRAKEAVSMA DATA SEQUENCE LNSPLLDVDI DGATGALIHV MGPEDLTLEE AREVVATVSS RLDPNATIIW DATA SEQUENCE GATIDENLEN TVRVLLVITG VQSRIEFTDT GLKRK 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.871 176.870 0.002 0.000 1.165 20 L CA 0.000 54.840 54.840 0.001 0.000 0.813 20 L CB 0.000 42.059 42.059 0.001 0.000 0.961 21 E N 3.971 124.172 120.200 0.002 0.000 2.166 21 E HA 0.468 4.821 4.350 0.005 0.000 0.279 21 E C -1.503 175.100 176.600 0.004 0.000 1.095 21 E CA -0.189 56.213 56.400 0.003 0.000 0.888 21 E CB 0.573 30.274 29.700 0.002 0.000 1.041 21 E HN 0.373 nan 8.360 nan 0.000 0.414 22 L N 3.986 125.212 121.223 0.004 0.000 2.381 22 L HA 0.306 4.649 4.340 0.005 0.000 0.274 22 L C 0.111 176.985 176.870 0.006 0.000 0.988 22 L CA -0.877 53.967 54.840 0.005 0.000 0.824 22 L CB 1.963 44.025 42.059 0.006 0.000 1.263 22 L HN 0.504 nan 8.230 nan 0.000 0.410 23 S N 1.666 117.369 115.700 0.006 0.000 2.617 23 S HA 0.393 4.866 4.470 0.005 0.000 0.269 23 S C -1.976 172.629 174.600 0.007 0.000 1.292 23 S CA -1.107 57.096 58.200 0.006 0.000 1.010 23 S CB 1.193 64.396 63.200 0.005 0.000 0.944 23 S HN 0.400 nan 8.310 nan 0.000 0.536 24 P HA -0.114 nan 4.420 nan 0.000 0.217 24 P C 1.088 178.393 177.300 0.009 0.000 1.148 24 P CA 1.352 64.457 63.100 0.007 0.000 0.828 24 P CB 0.022 31.725 31.700 0.005 0.000 0.783 25 E N -0.770 119.434 120.200 0.007 0.000 2.072 25 E HA -0.150 4.203 4.350 0.005 0.000 0.190 25 E C 1.551 178.159 176.600 0.013 0.000 0.982 25 E CA 0.881 57.286 56.400 0.007 0.000 0.803 25 E CB -0.421 29.282 29.700 0.004 0.000 0.755 25 E HN 0.287 nan 8.360 nan 0.000 0.453 26 D N 0.823 121.231 120.400 0.013 0.000 2.178 26 D HA -0.108 4.535 4.640 0.005 0.000 0.202 26 D C 1.681 177.994 176.300 0.022 0.000 0.974 26 D CA 0.973 54.983 54.000 0.017 0.000 0.841 26 D CB 0.001 40.808 40.800 0.013 0.000 0.953 26 D HN 0.096 nan 8.370 nan 0.000 0.478 27 K N 0.656 121.067 120.400 0.019 0.000 2.057 27 K HA -0.086 4.237 4.320 0.005 0.000 0.206 27 K C 2.064 178.682 176.600 0.030 0.000 1.050 27 K CA 0.798 57.097 56.287 0.020 0.000 0.935 27 K CB 0.024 32.533 32.500 0.015 0.000 0.715 27 K HN 0.181 nan 8.250 nan 0.000 0.439 28 E N 0.728 120.947 120.200 0.031 0.000 2.110 28 E HA -0.191 4.162 4.350 0.005 0.000 0.193 28 E C 1.961 178.605 176.600 0.073 0.000 0.988 28 E CA 0.704 57.129 56.400 0.043 0.000 0.804 28 E CB -0.021 29.694 29.700 0.026 0.000 0.745 28 E HN 0.096 nan 8.360 nan 0.000 0.458 29 L N 0.881 122.144 121.223 0.067 0.000 2.056 29 L HA -0.147 4.197 4.340 0.005 0.000 0.207 29 L C 2.012 178.955 176.870 0.121 0.000 1.078 29 L CA 1.493 56.395 54.840 0.103 0.000 0.749 29 L CB -0.266 41.833 42.059 0.067 0.000 0.901 29 L HN 0.102 nan 8.230 nan 0.000 0.433 30 L N -0.769 120.494 121.223 0.067 0.000 2.083 30 L HA -0.199 4.144 4.340 0.005 0.000 0.209 30 L C 2.509 179.399 176.870 0.032 0.000 1.083 30 L CA 1.343 56.206 54.840 0.039 0.000 0.752 30 L CB -0.508 41.564 42.059 0.021 0.000 0.899 30 L HN 0.352 nan 8.230 nan 0.000 0.433 31 E N -0.833 119.398 120.200 0.052 0.000 2.077 31 E HA -0.274 4.079 4.350 0.005 0.000 0.193 31 E C 1.998 178.639 176.600 0.068 0.000 0.989 31 E CA 1.461 57.890 56.400 0.048 0.000 0.800 31 E CB -0.181 29.551 29.700 0.053 0.000 0.746 31 E HN 0.452 nan 8.360 nan 0.000 0.452 32 Y N 1.415 121.715 120.300 -0.000 0.000 2.145 32 Y HA -0.189 4.364 4.550 0.005 0.000 0.286 32 Y C 1.847 177.747 175.900 0.001 0.000 1.145 32 Y CA 1.379 59.480 58.100 0.001 0.000 1.148 32 Y CB -0.299 38.161 38.460 -0.001 0.000 0.981 32 Y HN -0.068 nan 8.280 nan 0.000 0.507 33 L N 0.092 121.161 121.223 -0.258 0.000 2.093 33 L HA -0.233 4.110 4.340 0.005 0.000 0.208 33 L C 2.572 179.302 176.870 -0.234 0.000 1.085 33 L CA 1.514 56.154 54.840 -0.334 0.000 0.755 33 L CB -0.657 41.332 42.059 -0.117 0.000 0.904 33 L HN 0.283 nan 8.230 nan 0.000 0.435 34 Q N 0.084 119.803 119.800 -0.135 0.000 2.124 34 Q HA -0.259 4.085 4.340 0.005 0.000 0.202 34 Q C 2.084 178.023 176.000 -0.101 0.000 0.977 34 Q CA 1.748 57.494 55.803 -0.094 0.000 0.850 34 Q CB -0.038 28.669 28.738 -0.051 0.000 0.901 34 Q HN 0.596 nan 8.270 nan 0.000 0.429 35 Q N -0.407 119.326 119.800 -0.113 0.000 2.444 35 Q HA -0.043 4.300 4.340 0.005 0.000 0.206 35 Q C 1.332 177.281 176.000 -0.084 0.000 0.948 35 Q CA 1.410 57.171 55.803 -0.071 0.000 0.946 35 Q CB -0.284 28.442 28.738 -0.020 0.000 1.027 35 Q HN 0.244 nan 8.270 nan 0.000 0.513 36 T N -3.239 111.207 114.554 -0.180 0.000 3.081 36 T HA 0.204 4.558 4.350 0.005 0.000 0.255 36 T C 0.509 175.185 174.700 -0.040 0.000 1.113 36 T CA -0.259 61.762 62.100 -0.132 0.000 1.082 36 T CB 0.135 68.842 68.868 -0.269 0.000 0.939 36 T HN 0.140 nan 8.240 nan 0.000 0.506 37 K N 1.067 121.420 120.400 -0.078 0.000 2.127 37 K HA 0.739 5.063 4.320 0.005 0.000 0.240 37 K C -0.609 175.880 176.600 -0.184 0.000 1.024 37 K CA -0.662 55.567 56.287 -0.096 0.000 0.918 37 K CB 1.222 33.661 32.500 -0.102 0.000 1.108 37 K HN 0.286 nan 8.250 nan 0.000 0.485 38 A N 1.201 123.848 122.820 -0.288 0.000 2.520 38 A HA 0.338 4.661 4.320 0.005 0.000 0.298 38 A C -1.351 176.044 177.584 -0.315 0.000 1.051 38 A CA -0.875 50.844 52.037 -0.529 0.000 0.690 38 A CB 1.039 19.302 19.000 -1.229 0.000 1.281 38 A HN 0.599 nan 8.150 nan 0.000 0.402 39 K N 1.707 121.945 120.400 -0.269 0.000 2.349 39 K HA 0.456 4.780 4.320 0.005 0.000 0.289 39 K C -1.005 175.513 176.600 -0.136 0.000 1.064 39 K CA 0.536 56.730 56.287 -0.155 0.000 0.947 39 K CB 0.389 32.823 32.500 -0.111 0.000 1.007 39 K HN 0.552 nan 8.250 nan 0.000 0.478 40 I N 2.250 122.779 120.570 -0.069 0.000 2.465 40 I HA 0.222 4.395 4.170 0.005 0.000 0.291 40 I C -0.255 175.887 176.117 0.042 0.000 1.014 40 I CA -0.667 60.641 61.300 0.014 0.000 1.093 40 I CB 2.279 40.322 38.000 0.072 0.000 1.267 40 I HN 0.455 nan 8.210 nan 0.000 0.431 41 T N 5.096 119.702 114.554 0.087 0.000 2.824 41 T HA 0.484 4.837 4.350 0.005 0.000 0.282 41 T C -0.441 174.343 174.700 0.141 0.000 0.993 41 T CA -0.506 61.639 62.100 0.076 0.000 0.967 41 T CB 2.115 71.008 68.868 0.042 0.000 0.960 41 T HN 0.165 nan 8.240 nan 0.000 0.441 42 V N 3.649 123.620 119.914 0.095 0.000 2.370 42 V HA 0.465 4.588 4.120 0.005 0.000 0.283 42 V C -0.218 175.917 176.094 0.069 0.000 1.023 42 V CA -0.736 61.629 62.300 0.108 0.000 0.857 42 V CB 1.541 33.373 31.823 0.015 0.000 0.985 42 V HN 0.718 nan 8.190 nan 0.000 0.443 43 V N 4.053 124.018 119.914 0.084 0.000 2.357 43 V HA 0.688 4.811 4.120 0.005 0.000 0.284 43 V C 0.714 176.834 176.094 0.044 0.000 1.018 43 V CA -0.355 61.975 62.300 0.050 0.000 0.841 43 V CB 1.603 33.452 31.823 0.042 0.000 0.991 43 V HN 0.940 nan 8.190 nan 0.000 0.437 44 G N 3.244 112.059 108.800 0.025 0.000 2.335 44 G HA2 0.505 4.468 3.960 0.005 0.000 0.316 44 G HA3 0.505 4.468 3.960 0.005 0.000 0.316 44 G C -0.528 174.377 174.900 0.008 0.000 1.129 44 G CA -0.288 44.822 45.100 0.016 0.000 0.899 44 G HN 0.767 nan 8.290 nan 0.000 0.448 45 C N 1.864 121.168 119.300 0.007 0.000 2.322 45 C HA 0.961 5.425 4.460 0.005 0.000 0.324 45 C C 1.009 175.995 174.990 -0.006 0.000 1.284 45 C CA 0.331 59.350 59.018 0.001 0.000 1.606 45 C CB 0.165 27.908 27.740 0.005 0.000 2.251 45 C HN 1.553 nan 8.230 nan 0.000 0.502 46 G N 2.734 111.528 108.800 -0.011 0.000 2.741 46 G HA2 0.177 4.140 3.960 0.005 0.000 0.222 46 G HA3 0.177 4.140 3.960 0.005 0.000 0.222 46 G C 0.743 175.628 174.900 -0.026 0.000 1.364 46 G CA 0.005 45.094 45.100 -0.018 0.000 0.866 46 G HN 1.312 nan 8.290 nan 0.000 0.555 47 G N -0.376 108.401 108.800 -0.038 0.000 2.480 47 G HA2 0.194 4.158 3.960 0.005 0.000 0.216 47 G HA3 0.194 4.158 3.960 0.005 0.000 0.216 47 G C 2.227 177.093 174.900 -0.057 0.000 1.200 47 G CA 3.395 48.465 45.100 -0.051 0.000 0.782 47 G HN 2.071 nan 8.290 nan 0.000 0.554 48 A N 0.721 123.500 122.820 -0.068 0.000 1.902 48 A HA 0.155 4.478 4.320 0.005 0.000 0.217 48 A C 2.727 180.292 177.584 -0.032 0.000 1.181 48 A CA 2.172 54.171 52.037 -0.063 0.000 0.623 48 A CB -1.121 17.838 19.000 -0.068 0.000 0.818 48 A HN 0.615 nan 8.150 nan 0.000 0.443 49 G N -0.047 108.739 108.800 -0.023 0.000 2.418 49 G HA2 -0.279 3.684 3.960 0.005 0.000 0.217 49 G HA3 -0.279 3.684 3.960 0.005 0.000 0.217 49 G C 1.391 176.284 174.900 -0.011 0.000 1.158 49 G CA 1.192 46.286 45.100 -0.010 0.000 0.771 49 G HN 0.538 nan 8.290 nan 0.000 0.545 50 N N 0.807 119.497 118.700 -0.016 0.000 2.120 50 N HA -0.099 4.644 4.740 0.005 0.000 0.188 50 N C 2.000 177.500 175.510 -0.017 0.000 1.024 50 N CA 1.215 54.256 53.050 -0.015 0.000 0.852 50 N CB -0.525 37.952 38.487 -0.018 0.000 1.003 50 N HN 0.328 nan 8.380 nan 0.000 0.424 51 N N 0.033 118.720 118.700 -0.022 0.000 2.104 51 N HA -0.090 4.654 4.740 0.005 0.000 0.190 51 N C 1.301 176.803 175.510 -0.014 0.000 1.024 51 N CA 1.545 54.583 53.050 -0.019 0.000 0.853 51 N CB -0.348 38.124 38.487 -0.026 0.000 1.008 51 N HN 0.141 nan 8.380 nan 0.000 0.424 52 T N 1.014 115.561 114.554 -0.013 0.000 2.708 52 T HA -0.066 4.287 4.350 0.005 0.000 0.266 52 T C 1.792 176.482 174.700 -0.015 0.000 1.037 52 T CA 0.906 62.999 62.100 -0.011 0.000 1.146 52 T CB -0.139 68.724 68.868 -0.008 0.000 0.865 52 T HN 0.166 nan 8.240 nan 0.000 0.435 53 I N 1.763 122.325 120.570 -0.013 0.000 2.163 53 I HA -0.157 4.016 4.170 0.005 0.000 0.243 53 I C 2.652 178.759 176.117 -0.016 0.000 1.085 53 I CA 1.539 62.830 61.300 -0.015 0.000 1.347 53 I CB -1.768 36.227 38.000 -0.009 0.000 1.044 53 I HN 0.280 nan 8.210 nan 0.000 0.408 54 T N 1.104 115.650 114.554 -0.014 0.000 2.684 54 T HA -0.180 4.173 4.350 0.005 0.000 0.267 54 T C 2.059 176.751 174.700 -0.014 0.000 1.036 54 T CA 1.201 63.293 62.100 -0.013 0.000 1.148 54 T CB -0.146 68.715 68.868 -0.011 0.000 0.863 54 T HN 0.216 nan 8.240 nan 0.000 0.436 55 R N 0.797 121.289 120.500 -0.014 0.000 2.096 55 R HA 0.087 4.430 4.340 0.005 0.000 0.235 55 R C 2.498 178.786 176.300 -0.020 0.000 1.127 55 R CA 0.889 56.981 56.100 -0.014 0.000 0.968 55 R CB -0.993 29.300 30.300 -0.011 0.000 0.861 55 R HN 0.426 nan 8.270 nan 0.000 0.440 56 L N 0.559 121.767 121.223 -0.025 0.000 2.093 56 L HA -0.144 4.199 4.340 0.005 0.000 0.208 56 L C 2.478 179.330 176.870 -0.029 0.000 1.085 56 L CA 1.154 55.974 54.840 -0.034 0.000 0.755 56 L CB -0.348 41.684 42.059 -0.045 0.000 0.904 56 L HN 0.040 nan 8.230 nan 0.000 0.435 57 K N 0.380 120.766 120.400 -0.023 0.000 2.062 57 K HA -0.076 4.247 4.320 0.005 0.000 0.205 57 K C 2.054 178.644 176.600 -0.017 0.000 1.051 57 K CA 1.451 57.726 56.287 -0.019 0.000 0.941 57 K CB -0.062 32.429 32.500 -0.016 0.000 0.719 57 K HN 0.108 nan 8.250 nan 0.000 0.440 58 M N 0.086 119.677 119.600 -0.015 0.000 2.123 58 M HA -0.101 4.382 4.480 0.005 0.000 0.263 58 M C 1.833 178.125 176.300 -0.013 0.000 1.069 58 M CA 1.700 56.993 55.300 -0.012 0.000 1.133 58 M CB -0.237 32.357 32.600 -0.010 0.000 1.356 58 M HN 0.180 nan 8.290 nan 0.000 0.415 59 E N -0.030 120.160 120.200 -0.016 0.000 2.208 59 E HA 0.002 4.355 4.350 0.005 0.000 0.193 59 E C 0.541 177.130 176.600 -0.018 0.000 0.988 59 E CA 0.485 56.875 56.400 -0.016 0.000 0.828 59 E CB 0.039 29.727 29.700 -0.020 0.000 0.763 59 E HN 0.652 nan 8.360 nan 0.000 0.478 60 G N 2.226 111.014 108.800 -0.020 0.000 2.851 60 G HA2 -0.250 3.713 3.960 0.005 0.000 0.272 60 G HA3 -0.250 3.713 3.960 0.005 0.000 0.272 60 G C -0.188 174.697 174.900 -0.025 0.000 1.100 60 G CA -0.167 44.921 45.100 -0.020 0.000 1.197 60 G HN 0.284 nan 8.290 nan 0.000 0.561 61 I N 0.514 121.064 120.570 -0.033 0.000 2.598 61 I HA 0.241 4.414 4.170 0.005 0.000 0.284 61 I C 0.757 176.851 176.117 -0.037 0.000 1.140 61 I CA -0.124 61.151 61.300 -0.042 0.000 1.420 61 I CB 0.313 38.276 38.000 -0.062 0.000 1.387 61 I HN 0.442 nan 8.210 nan 0.000 0.553 62 E N 5.754 125.935 120.200 -0.033 0.000 2.283 62 E HA 0.286 4.640 4.350 0.005 0.000 0.278 62 E C 0.753 177.333 176.600 -0.032 0.000 1.027 62 E CA 0.329 56.713 56.400 -0.026 0.000 0.843 62 E CB 1.059 30.749 29.700 -0.016 0.000 1.062 62 E HN 0.959 nan 8.360 nan 0.000 0.401 63 G N 2.062 110.843 108.800 -0.031 0.000 2.225 63 G HA2 -0.228 3.735 3.960 0.005 0.000 0.267 63 G HA3 -0.228 3.735 3.960 0.005 0.000 0.267 63 G C -0.040 174.838 174.900 -0.036 0.000 1.024 63 G CA 0.374 45.453 45.100 -0.035 0.000 0.784 63 G HN 0.687 nan 8.290 nan 0.000 0.507 64 A N -0.685 122.114 122.820 -0.034 0.000 2.422 64 A HA 0.777 5.100 4.320 0.005 0.000 0.302 64 A C -0.046 177.525 177.584 -0.023 0.000 1.041 64 A CA -0.141 51.879 52.037 -0.029 0.000 0.708 64 A CB 1.265 20.237 19.000 -0.046 0.000 1.257 64 A HN 0.545 nan 8.150 nan 0.000 0.414 65 K N 1.458 121.851 120.400 -0.012 0.000 2.249 65 K HA 0.444 4.767 4.320 0.005 0.000 0.280 65 K C -0.226 176.372 176.600 -0.003 0.000 1.033 65 K CA 0.123 56.405 56.287 -0.008 0.000 0.946 65 K CB 0.485 32.982 32.500 -0.005 0.000 1.005 65 K HN 0.774 nan 8.250 nan 0.000 0.469 66 T N 0.234 114.784 114.554 -0.007 0.000 2.771 66 T HA 0.442 4.795 4.350 0.005 0.000 0.281 66 T C -0.417 174.282 174.700 -0.000 0.000 0.982 66 T CA -0.908 61.190 62.100 -0.005 0.000 0.978 66 T CB 1.310 70.170 68.868 -0.013 0.000 0.930 66 T HN 0.180 nan 8.240 nan 0.000 0.447 67 V N 2.356 122.274 119.914 0.006 0.000 2.487 67 V HA 0.773 4.896 4.120 0.005 0.000 0.298 67 V C 0.104 176.201 176.094 0.005 0.000 1.028 67 V CA -1.031 61.273 62.300 0.006 0.000 0.860 67 V CB 1.454 33.283 31.823 0.009 0.000 0.991 67 V HN 1.252 nan 8.190 nan 0.000 0.427 68 A N 6.516 129.337 122.820 0.000 0.000 2.303 68 A HA 0.933 5.256 4.320 0.005 0.000 0.320 68 A C -0.585 176.998 177.584 -0.002 0.000 1.192 68 A CA -0.521 51.515 52.037 -0.001 0.000 0.821 68 A CB 0.789 19.786 19.000 -0.005 0.000 1.188 68 A HN 1.054 nan 8.150 nan 0.000 0.492 69 I N 0.333 120.902 120.570 -0.002 0.000 2.569 69 I HA 0.812 4.985 4.170 0.005 0.000 0.296 69 I C -0.911 175.202 176.117 -0.006 0.000 1.028 69 I CA -0.748 60.550 61.300 -0.003 0.000 1.082 69 I CB 2.364 40.362 38.000 -0.002 0.000 1.264 69 I HN 0.494 nan 8.210 nan 0.000 0.429 70 N N 2.103 120.799 118.700 -0.007 0.000 2.745 70 N HA 0.242 4.986 4.740 0.005 0.000 0.256 70 N C 0.126 175.631 175.510 -0.008 0.000 1.268 70 N CA 0.137 53.181 53.050 -0.009 0.000 0.887 70 N CB 2.437 40.917 38.487 -0.011 0.000 1.575 70 N HN 0.849 nan 8.380 nan 0.000 0.496 71 T N -2.713 111.836 114.554 -0.008 0.000 3.054 71 T HA 0.069 4.422 4.350 0.005 0.000 0.259 71 T C 0.380 175.075 174.700 -0.008 0.000 1.092 71 T CA 0.522 62.618 62.100 -0.007 0.000 1.121 71 T CB 0.085 68.949 68.868 -0.006 0.000 0.912 71 T HN 0.340 nan 8.240 nan 0.000 0.489 72 D N 1.275 121.669 120.400 -0.010 0.000 2.347 72 D HA 0.523 5.166 4.640 0.005 0.000 0.235 72 D C 1.104 177.398 176.300 -0.010 0.000 1.149 72 D CA -0.150 53.844 54.000 -0.010 0.000 0.850 72 D CB 1.495 42.287 40.800 -0.013 0.000 1.061 72 D HN 0.212 nan 8.370 nan 0.000 0.487 73 A N 4.480 127.295 122.820 -0.008 0.000 2.014 73 A HA -0.161 4.162 4.320 0.005 0.000 0.218 73 A C 1.893 179.472 177.584 -0.008 0.000 1.163 73 A CA 0.938 52.971 52.037 -0.008 0.000 0.652 73 A CB -0.081 18.916 19.000 -0.006 0.000 0.808 73 A HN 0.547 nan 8.150 nan 0.000 0.449 74 Q N 0.031 119.826 119.800 -0.009 0.000 2.079 74 Q HA -0.176 4.168 4.340 0.005 0.000 0.200 74 Q C 2.049 178.042 176.000 -0.011 0.000 0.974 74 Q CA 1.699 57.497 55.803 -0.009 0.000 0.840 74 Q CB -0.556 28.177 28.738 -0.009 0.000 0.898 74 Q HN 0.826 nan 8.270 nan 0.000 0.430 75 Q N 0.120 119.912 119.800 -0.014 0.000 2.119 75 Q HA -0.087 4.256 4.340 0.005 0.000 0.201 75 Q C 2.146 178.137 176.000 -0.014 0.000 0.972 75 Q CA 0.737 56.530 55.803 -0.017 0.000 0.847 75 Q CB -0.111 28.614 28.738 -0.021 0.000 0.903 75 Q HN 0.166 nan 8.270 nan 0.000 0.433 76 L N 0.350 121.566 121.223 -0.012 0.000 2.056 76 L HA -0.137 4.207 4.340 0.005 0.000 0.207 76 L C 1.922 178.787 176.870 -0.009 0.000 1.078 76 L CA 1.365 56.198 54.840 -0.011 0.000 0.749 76 L CB -0.194 41.860 42.059 -0.009 0.000 0.901 76 L HN 0.121 nan 8.230 nan 0.000 0.433 77 I N -0.072 120.493 120.570 -0.009 0.000 2.394 77 I HA -0.196 3.977 4.170 0.005 0.000 0.251 77 I C 2.453 178.565 176.117 -0.008 0.000 1.136 77 I CA 1.244 62.540 61.300 -0.008 0.000 1.425 77 I CB -0.422 37.574 38.000 -0.007 0.000 1.079 77 I HN 0.351 nan 8.210 nan 0.000 0.425 78 R N -0.979 119.515 120.500 -0.009 0.000 2.313 78 R HA 0.136 4.479 4.340 0.005 0.000 0.199 78 R C 0.509 176.804 176.300 -0.009 0.000 0.958 78 R CA 0.243 56.338 56.100 -0.009 0.000 1.047 78 R CB -1.097 29.197 30.300 -0.009 0.000 0.955 78 R HN 0.119 nan 8.270 nan 0.000 0.481 79 T N 1.757 116.305 114.554 -0.010 0.000 2.907 79 T HA 0.175 4.528 4.350 0.005 0.000 0.298 79 T C -0.336 174.359 174.700 -0.009 0.000 1.017 79 T CA -0.109 61.985 62.100 -0.010 0.000 1.118 79 T CB 1.240 70.101 68.868 -0.011 0.000 0.948 79 T HN 0.018 nan 8.240 nan 0.000 0.531 80 K N 1.863 122.257 120.400 -0.010 0.000 2.240 80 K HA 0.727 5.050 4.320 0.005 0.000 0.271 80 K C -0.487 176.106 176.600 -0.010 0.000 1.018 80 K CA -0.265 56.017 56.287 -0.009 0.000 0.874 80 K CB 1.531 34.026 32.500 -0.010 0.000 1.098 80 K HN 0.736 nan 8.250 nan 0.000 0.458 81 A N 1.945 124.759 122.820 -0.009 0.000 2.612 81 A HA 0.338 4.661 4.320 0.005 0.000 0.293 81 A C -0.343 177.236 177.584 -0.009 0.000 1.075 81 A CA -0.722 51.310 52.037 -0.009 0.000 0.680 81 A CB 0.925 19.920 19.000 -0.007 0.000 1.279 81 A HN 0.615 nan 8.150 nan 0.000 0.411 82 D N -0.102 120.293 120.400 -0.009 0.000 2.144 82 D HA -0.008 4.635 4.640 0.005 0.000 0.200 82 D C 0.313 176.609 176.300 -0.007 0.000 0.978 82 D CA 1.747 55.742 54.000 -0.008 0.000 0.833 82 D CB 0.260 41.055 40.800 -0.009 0.000 0.961 82 D HN 0.399 nan 8.370 nan 0.000 0.470 83 K N 0.326 120.723 120.400 -0.006 0.000 2.513 83 K HA 0.300 4.623 4.320 0.005 0.000 0.251 83 K C -1.551 175.046 176.600 -0.004 0.000 0.939 83 K CA -0.560 55.724 56.287 -0.005 0.000 0.793 83 K CB 1.864 34.362 32.500 -0.004 0.000 1.241 83 K HN -0.314 nan 8.250 nan 0.000 0.431 84 K N 4.252 124.649 120.400 -0.005 0.000 2.270 84 K HA 0.565 4.888 4.320 0.005 0.000 0.255 84 K C -0.680 175.917 176.600 -0.005 0.000 0.936 84 K CA -0.706 55.578 56.287 -0.005 0.000 0.809 84 K CB 1.692 34.189 32.500 -0.006 0.000 1.131 84 K HN 0.471 nan 8.250 nan 0.000 0.427 85 I N 3.530 124.097 120.570 -0.005 0.000 2.439 85 I HA 0.173 4.346 4.170 0.005 0.000 0.285 85 I C -0.970 175.144 176.117 -0.005 0.000 1.021 85 I CA -1.030 60.267 61.300 -0.005 0.000 1.091 85 I CB 1.561 39.558 38.000 -0.004 0.000 1.242 85 I HN 0.342 nan 8.210 nan 0.000 0.439 86 L N 8.639 129.858 121.223 -0.006 0.000 2.342 86 L HA 0.449 4.792 4.340 0.005 0.000 0.285 86 L C 0.033 176.900 176.870 -0.006 0.000 1.095 86 L CA -0.017 54.819 54.840 -0.006 0.000 0.843 86 L CB 0.180 42.235 42.059 -0.006 0.000 1.201 86 L HN 0.469 nan 8.230 nan 0.000 0.445 87 I N 2.278 122.845 120.570 -0.006 0.000 2.532 87 I HA 0.655 4.829 4.170 0.005 0.000 0.292 87 I C 1.121 177.234 176.117 -0.006 0.000 1.014 87 I CA -0.247 61.050 61.300 -0.006 0.000 1.340 87 I CB 0.970 38.966 38.000 -0.007 0.000 1.422 87 I HN 0.817 nan 8.210 nan 0.000 0.528 88 G N 3.999 112.796 108.800 -0.006 0.000 2.272 88 G HA2 -0.271 3.692 3.960 0.005 0.000 0.280 88 G HA3 -0.271 3.692 3.960 0.005 0.000 0.280 88 G C 0.597 175.495 174.900 -0.004 0.000 1.067 88 G CA 0.479 45.576 45.100 -0.005 0.000 0.902 88 G HN 0.902 nan 8.290 nan 0.000 0.500 89 K N -0.539 119.859 120.400 -0.004 0.000 2.103 89 K HA -0.088 4.236 4.320 0.005 0.000 0.207 89 K C 2.258 178.856 176.600 -0.003 0.000 1.048 89 K CA 1.607 57.892 56.287 -0.004 0.000 0.930 89 K CB -0.087 32.411 32.500 -0.004 0.000 0.716 89 K HN 0.476 nan 8.250 nan 0.000 0.444 90 K N 0.019 120.417 120.400 -0.003 0.000 2.404 90 K HA 0.031 4.354 4.320 0.005 0.000 0.194 90 K C 1.328 177.927 176.600 -0.002 0.000 1.023 90 K CA 0.065 56.351 56.287 -0.003 0.000 1.094 90 K CB 0.358 32.856 32.500 -0.003 0.000 0.841 90 K HN -0.003 nan 8.250 nan 0.000 0.523 91 L N -0.218 121.003 121.223 -0.002 0.000 2.453 91 L HA 0.021 4.364 4.340 0.005 0.000 0.190 91 L C 1.689 178.558 176.870 -0.002 0.000 1.093 91 L CA 1.290 56.129 54.840 -0.002 0.000 0.834 91 L CB 0.391 42.448 42.059 -0.002 0.000 1.090 91 L HN 0.083 nan 8.230 nan 0.000 0.489 92 T N -4.064 110.488 114.554 -0.002 0.000 3.040 92 T HA 0.234 4.587 4.350 0.005 0.000 0.266 92 T C 0.445 175.144 174.700 -0.003 0.000 1.005 92 T CA -0.368 61.731 62.100 -0.002 0.000 0.906 92 T CB 0.236 69.102 68.868 -0.003 0.000 1.082 92 T HN 0.221 nan 8.240 nan 0.000 0.531 93 R N 0.918 121.416 120.500 -0.003 0.000 3.758 93 R HA -0.187 4.156 4.340 0.005 0.000 0.299 93 R C 1.292 177.589 176.300 -0.003 0.000 1.182 93 R CA 0.769 56.868 56.100 -0.003 0.000 0.809 93 R CB -2.910 27.389 30.300 -0.002 0.000 1.249 93 R HN 1.227 nan 8.270 nan 0.000 0.497 94 G N -0.680 108.118 108.800 -0.004 0.000 2.157 94 G HA2 -0.352 3.611 3.960 0.005 0.000 0.248 94 G HA3 -0.352 3.611 3.960 0.005 0.000 0.248 94 G C 0.836 175.732 174.900 -0.005 0.000 0.979 94 G CA 0.377 45.474 45.100 -0.005 0.000 0.650 94 G HN 0.338 nan 8.290 nan 0.000 0.529 95 L N -0.093 121.127 121.223 -0.004 0.000 2.131 95 L HA 0.451 4.794 4.340 0.005 0.000 0.206 95 L C 1.875 178.742 176.870 -0.006 0.000 1.087 95 L CA 1.598 56.435 54.840 -0.004 0.000 0.767 95 L CB -0.310 41.747 42.059 -0.003 0.000 0.917 95 L HN 1.153 nan 8.230 nan 0.000 0.441 96 G N -1.685 107.111 108.800 -0.006 0.000 2.298 96 G HA2 0.132 4.095 3.960 0.005 0.000 0.309 96 G HA3 0.132 4.095 3.960 0.005 0.000 0.309 96 G C -0.268 174.629 174.900 -0.005 0.000 1.279 96 G CA -0.206 44.889 45.100 -0.007 0.000 1.042 96 G HN 0.062 nan 8.290 nan 0.000 0.480 97 A N -1.371 121.446 122.820 -0.005 0.000 2.498 97 A HA 0.667 4.990 4.320 0.005 0.000 0.238 97 A C 2.083 179.667 177.584 -0.001 0.000 1.225 97 A CA 1.738 53.774 52.037 -0.003 0.000 0.978 97 A CB -0.070 18.929 19.000 -0.003 0.000 1.142 97 A HN 2.899 nan 8.150 nan 0.000 0.552 98 G N -0.543 108.255 108.800 -0.002 0.000 2.283 98 G HA2 0.121 4.084 3.960 0.005 0.000 0.280 98 G HA3 0.121 4.084 3.960 0.005 0.000 0.280 98 G C 1.572 176.474 174.900 0.003 0.000 1.029 98 G CA 1.074 46.174 45.100 0.000 0.000 0.840 98 G HN 2.133 nan 8.290 nan 0.000 0.505 99 G N -1.280 107.521 108.800 0.002 0.000 2.159 99 G HA2 -0.306 3.657 3.960 0.005 0.000 0.256 99 G HA3 -0.306 3.657 3.960 0.005 0.000 0.256 99 G C 0.201 175.105 174.900 0.007 0.000 0.977 99 G CA 0.743 45.846 45.100 0.005 0.000 0.652 99 G HN 1.457 nan 8.290 nan 0.000 0.531 100 N N 0.862 119.565 118.700 0.006 0.000 2.439 100 N HA 0.463 5.206 4.740 0.005 0.000 0.249 100 N C -0.924 174.589 175.510 0.006 0.000 1.003 100 N CA -2.168 50.886 53.050 0.007 0.000 0.942 100 N CB 1.695 40.186 38.487 0.006 0.000 1.115 100 N HN 0.001 nan 8.380 nan 0.000 0.505 101 P HA -0.095 nan 4.420 nan 0.000 0.218 101 P C 0.817 178.122 177.300 0.009 0.000 1.148 101 P CA 1.329 64.434 63.100 0.009 0.000 0.822 101 P CB 0.446 32.153 31.700 0.013 0.000 0.784 102 K N -0.637 119.768 120.400 0.009 0.000 2.097 102 K HA -0.088 4.236 4.320 0.005 0.000 0.206 102 K C 2.024 178.627 176.600 0.006 0.000 1.049 102 K CA 1.168 57.461 56.287 0.009 0.000 0.933 102 K CB -0.536 31.970 32.500 0.009 0.000 0.717 102 K HN 0.204 nan 8.250 nan 0.000 0.442 103 I N 0.337 120.910 120.570 0.004 0.000 2.252 103 I HA -0.165 4.008 4.170 0.005 0.000 0.245 103 I C 2.511 178.628 176.117 0.000 0.000 1.102 103 I CA 1.259 62.560 61.300 0.002 0.000 1.385 103 I CB -0.639 37.362 38.000 0.002 0.000 1.064 103 I HN 0.255 nan 8.210 nan 0.000 0.414 104 G N 0.282 109.083 108.800 0.001 0.000 2.418 104 G HA2 -0.282 3.681 3.960 0.005 0.000 0.217 104 G HA3 -0.282 3.681 3.960 0.005 0.000 0.217 104 G C 1.552 176.451 174.900 -0.002 0.000 1.158 104 G CA 0.798 45.898 45.100 -0.001 0.000 0.771 104 G HN 0.445 nan 8.290 nan 0.000 0.545 105 E N 0.085 120.285 120.200 0.000 0.000 2.051 105 E HA -0.163 4.190 4.350 0.005 0.000 0.192 105 E C 2.321 178.918 176.600 -0.005 0.000 0.991 105 E CA 1.304 57.703 56.400 -0.001 0.000 0.799 105 E CB -0.110 29.593 29.700 0.004 0.000 0.748 105 E HN 0.390 nan 8.360 nan 0.000 0.449 106 E N 0.280 120.479 120.200 -0.002 0.000 2.110 106 E HA -0.136 4.217 4.350 0.005 0.000 0.193 106 E C 1.689 178.286 176.600 -0.005 0.000 0.988 106 E CA 1.344 57.742 56.400 -0.003 0.000 0.804 106 E CB -0.252 29.447 29.700 -0.001 0.000 0.745 106 E HN 0.358 nan 8.360 nan 0.000 0.458 107 A N 0.594 123.411 122.820 -0.005 0.000 1.902 107 A HA -0.057 4.266 4.320 0.005 0.000 0.217 107 A C 2.409 179.988 177.584 -0.008 0.000 1.181 107 A CA 1.968 54.002 52.037 -0.006 0.000 0.623 107 A CB -0.942 18.055 19.000 -0.005 0.000 0.818 107 A HN 0.365 nan 8.150 nan 0.000 0.443 108 A N -0.260 122.554 122.820 -0.010 0.000 1.898 108 A HA -0.131 4.193 4.320 0.005 0.000 0.216 108 A C 2.102 179.676 177.584 -0.017 0.000 1.181 108 A CA 1.740 53.769 52.037 -0.014 0.000 0.620 108 A CB -0.400 18.591 19.000 -0.016 0.000 0.819 108 A HN 0.534 nan 8.150 nan 0.000 0.442 109 K N -0.519 119.870 120.400 -0.017 0.000 2.097 109 K HA -0.168 4.155 4.320 0.005 0.000 0.206 109 K C 2.094 178.686 176.600 -0.014 0.000 1.049 109 K CA 1.404 57.680 56.287 -0.018 0.000 0.933 109 K CB -0.118 32.372 32.500 -0.016 0.000 0.717 109 K HN 0.698 nan 8.250 nan 0.000 0.442 110 E N 0.581 120.775 120.200 -0.010 0.000 2.110 110 E HA -0.121 4.232 4.350 0.005 0.000 0.193 110 E C 0.618 177.213 176.600 -0.009 0.000 0.988 110 E CA 1.099 57.494 56.400 -0.008 0.000 0.804 110 E CB 0.189 29.885 29.700 -0.006 0.000 0.745 110 E HN 0.073 nan 8.360 nan 0.000 0.458 111 S N -0.004 115.690 115.700 -0.010 0.000 2.583 111 S HA 0.293 4.766 4.470 0.005 0.000 0.239 111 S C 1.092 175.685 174.600 -0.012 0.000 0.966 111 S CA 0.178 58.372 58.200 -0.009 0.000 0.973 111 S CB 0.993 64.188 63.200 -0.008 0.000 0.794 111 S HN 0.381 nan 8.310 nan 0.000 0.463 112 A N 2.283 125.094 122.820 -0.014 0.000 1.908 112 A HA -0.155 4.168 4.320 0.005 0.000 0.218 112 A C 2.128 179.703 177.584 -0.015 0.000 1.181 112 A CA 1.286 53.313 52.037 -0.018 0.000 0.627 112 A CB -0.268 18.719 19.000 -0.021 0.000 0.818 112 A HN 0.355 nan 8.150 nan 0.000 0.445 113 E N -0.054 120.140 120.200 -0.012 0.000 2.106 113 E HA -0.160 4.193 4.350 0.005 0.000 0.192 113 E C 1.908 178.503 176.600 -0.008 0.000 0.984 113 E CA 1.218 57.612 56.400 -0.009 0.000 0.806 113 E CB -0.325 29.370 29.700 -0.008 0.000 0.750 113 E HN 0.776 nan 8.360 nan 0.000 0.458 114 E N 0.353 120.548 120.200 -0.008 0.000 2.107 114 E HA -0.083 4.270 4.350 0.005 0.000 0.191 114 E C 2.268 178.863 176.600 -0.007 0.000 0.982 114 E CA 0.473 56.869 56.400 -0.007 0.000 0.809 114 E CB -0.061 29.635 29.700 -0.006 0.000 0.756 114 E HN 0.233 nan 8.360 nan 0.000 0.459 115 I N 1.343 121.908 120.570 -0.008 0.000 2.179 115 I HA -0.285 3.888 4.170 0.005 0.000 0.242 115 I C 2.634 178.746 176.117 -0.008 0.000 1.088 115 I CA 1.130 62.425 61.300 -0.008 0.000 1.357 115 I CB -0.227 37.766 38.000 -0.011 0.000 1.051 115 I HN 0.008 nan 8.210 nan 0.000 0.409 116 K N 1.364 121.758 120.400 -0.010 0.000 2.063 116 K HA -0.221 4.102 4.320 0.005 0.000 0.208 116 K C 2.198 178.794 176.600 -0.007 0.000 1.048 116 K CA 1.670 57.951 56.287 -0.009 0.000 0.928 116 K CB -0.145 32.349 32.500 -0.010 0.000 0.713 116 K HN 0.313 nan 8.250 nan 0.000 0.442 117 A N 0.785 123.601 122.820 -0.007 0.000 1.972 117 A HA -0.080 4.243 4.320 0.005 0.000 0.219 117 A C 2.224 179.805 177.584 -0.005 0.000 1.169 117 A CA 1.791 53.824 52.037 -0.006 0.000 0.635 117 A CB -0.589 18.408 19.000 -0.006 0.000 0.810 117 A HN 0.488 nan 8.150 nan 0.000 0.446 118 A N 0.015 122.832 122.820 -0.004 0.000 2.067 118 A HA 0.142 4.465 4.320 0.005 0.000 0.217 118 A C 1.879 179.462 177.584 -0.001 0.000 1.156 118 A CA 1.254 53.289 52.037 -0.003 0.000 0.683 118 A CB -0.546 18.453 19.000 -0.002 0.000 0.808 118 A HN 1.000 nan 8.150 nan 0.000 0.455 119 I N -3.880 116.690 120.570 -0.001 0.000 4.082 119 I HA 0.270 4.443 4.170 0.005 0.000 0.337 119 I C 0.535 176.650 176.117 -0.003 0.000 1.352 119 I CA -0.421 60.879 61.300 0.001 0.000 1.097 119 I CB -0.107 37.896 38.000 0.005 0.000 1.048 119 I HN 0.062 nan 8.210 nan 0.000 0.393 120 Q N 2.572 122.369 119.800 -0.005 0.000 2.304 120 Q HA -0.072 4.272 4.340 0.005 0.000 0.301 120 Q C 0.295 176.289 176.000 -0.011 0.000 1.063 120 Q CA 1.613 57.412 55.803 -0.007 0.000 0.947 120 Q CB 0.093 28.826 28.738 -0.007 0.000 1.201 120 Q HN 0.472 nan 8.270 nan 0.000 0.389 121 D N 0.928 121.322 120.400 -0.011 0.000 3.028 121 D HA -0.160 4.483 4.640 0.005 0.000 0.207 121 D C -0.908 175.375 176.300 -0.028 0.000 1.100 121 D CA 1.234 55.224 54.000 -0.017 0.000 0.995 121 D CB -1.473 39.316 40.800 -0.019 0.000 1.108 121 D HN 0.474 nan 8.370 nan 0.000 0.421 122 S N 0.854 116.539 115.700 -0.024 0.000 2.549 122 S HA 0.093 4.566 4.470 0.005 0.000 0.279 122 S C 1.139 175.713 174.600 -0.044 0.000 1.321 122 S CA -0.442 57.736 58.200 -0.037 0.000 1.054 122 S CB 1.398 64.589 63.200 -0.015 0.000 0.899 122 S HN 0.044 nan 8.310 nan 0.000 0.497 123 D N 1.271 121.609 120.400 -0.102 0.000 2.249 123 D HA 0.070 4.713 4.640 0.005 0.000 0.205 123 D C 0.390 176.680 176.300 -0.017 0.000 0.962 123 D CA 0.931 54.865 54.000 -0.110 0.000 0.860 123 D CB 0.252 40.825 40.800 -0.379 0.000 0.955 123 D HN 0.399 nan 8.370 nan 0.000 0.505 124 M N 0.847 120.414 119.600 -0.056 0.000 2.378 124 M HA 0.291 4.774 4.480 0.005 0.000 0.289 124 M C -2.142 174.164 176.300 0.011 0.000 1.136 124 M CA -0.510 54.801 55.300 0.018 0.000 0.917 124 M CB 2.942 35.592 32.600 0.082 0.000 1.669 124 M HN -0.414 nan 8.290 nan 0.000 0.461 125 V N 4.765 124.655 119.914 -0.041 0.000 2.531 125 V HA 0.507 4.630 4.120 0.005 0.000 0.301 125 V C -1.129 174.916 176.094 -0.081 0.000 1.034 125 V CA -0.505 61.800 62.300 0.007 0.000 0.865 125 V CB 1.762 33.591 31.823 0.010 0.000 0.995 125 V HN 0.692 nan 8.190 nan 0.000 0.424 126 F N 4.999 124.964 119.950 0.024 0.000 2.410 126 F HA 0.623 5.153 4.527 0.005 0.000 0.349 126 F C 0.076 175.887 175.800 0.018 0.000 1.117 126 F CA -0.460 57.556 58.000 0.026 0.000 1.104 126 F CB 1.363 40.378 39.000 0.024 0.000 1.122 126 F HN 0.257 nan 8.300 nan 0.000 0.483 127 I N 2.601 123.264 120.570 0.154 0.000 2.362 127 I HA 0.357 4.530 4.170 0.005 0.000 0.289 127 I C 0.007 176.187 176.117 0.105 0.000 0.994 127 I CA -0.113 61.248 61.300 0.101 0.000 1.158 127 I CB 1.823 39.856 38.000 0.055 0.000 1.315 127 I HN 0.471 nan 8.210 nan 0.000 0.451 128 T N 5.910 120.515 114.554 0.085 0.000 2.876 128 T HA 0.822 5.175 4.350 0.005 0.000 0.289 128 T C -0.908 173.812 174.700 0.033 0.000 1.014 128 T CA -0.325 61.814 62.100 0.064 0.000 0.986 128 T CB 0.734 69.640 68.868 0.064 0.000 1.021 128 T HN 0.918 nan 8.240 nan 0.000 0.458 129 C N 1.581 120.894 119.300 0.022 0.000 3.275 129 C HA 0.886 5.349 4.460 0.005 0.000 0.340 129 C C 0.231 175.219 174.990 -0.003 0.000 1.366 129 C CA -0.737 58.285 59.018 0.006 0.000 1.227 129 C CB 0.585 28.328 27.740 0.005 0.000 1.512 129 C HN 1.118 nan 8.230 nan 0.000 0.461 130 G N 1.431 110.223 108.800 -0.013 0.000 2.327 130 G HA2 0.556 4.519 3.960 0.005 0.000 0.302 130 G HA3 0.556 4.519 3.960 0.005 0.000 0.302 130 G C -0.532 174.359 174.900 -0.015 0.000 1.113 130 G CA -0.474 44.616 45.100 -0.016 0.000 0.921 130 G HN 0.882 nan 8.290 nan 0.000 0.425 131 L N 1.920 123.132 121.223 -0.019 0.000 2.417 131 L HA 0.495 4.838 4.340 0.005 0.000 0.268 131 L C 1.480 178.344 176.870 -0.010 0.000 1.158 131 L CA 1.015 55.846 54.840 -0.016 0.000 0.819 131 L CB 1.309 43.352 42.059 -0.027 0.000 1.112 131 L HN 0.838 nan 8.230 nan 0.000 0.458 132 G N 1.378 110.176 108.800 -0.002 0.000 2.545 132 G HA2 -0.147 3.816 3.960 0.005 0.000 0.195 132 G HA3 -0.147 3.816 3.960 0.005 0.000 0.195 132 G C 0.390 175.298 174.900 0.013 0.000 1.009 132 G CA -0.249 44.857 45.100 0.010 0.000 0.703 132 G HN 0.964 nan 8.290 nan 0.000 0.479 133 G N -0.304 108.499 108.800 0.005 0.000 2.531 133 G HA2 0.567 4.530 3.960 0.005 0.000 0.253 133 G HA3 0.567 4.530 3.960 0.005 0.000 0.253 133 G C 1.196 176.097 174.900 0.002 0.000 1.439 133 G CA 0.598 45.699 45.100 0.001 0.000 1.056 133 G HN 1.144 nan 8.290 nan 0.000 0.555 134 G N -1.727 107.072 108.800 -0.001 0.000 2.599 134 G HA2 0.102 4.065 3.960 0.005 0.000 0.210 134 G HA3 0.102 4.065 3.960 0.005 0.000 0.210 134 G C 1.672 176.571 174.900 -0.001 0.000 1.177 134 G CA 1.430 46.530 45.100 0.000 0.000 0.835 134 G HN 0.533 nan 8.290 nan 0.000 0.575 135 T N 1.260 115.811 114.554 -0.005 0.000 2.701 135 T HA -0.005 4.348 4.350 0.005 0.000 0.263 135 T C 2.465 177.163 174.700 -0.004 0.000 1.040 135 T CA 1.559 63.655 62.100 -0.006 0.000 1.147 135 T CB -0.718 68.144 68.868 -0.009 0.000 0.865 135 T HN 0.305 nan 8.240 nan 0.000 0.426 136 G N 1.514 110.310 108.800 -0.006 0.000 2.480 136 G HA2 -0.240 3.723 3.960 0.005 0.000 0.216 136 G HA3 -0.240 3.723 3.960 0.005 0.000 0.216 136 G C 1.746 176.648 174.900 0.003 0.000 1.200 136 G CA 1.592 46.691 45.100 -0.003 0.000 0.782 136 G HN 0.480 nan 8.290 nan 0.000 0.554 137 T N 0.912 115.468 114.554 0.003 0.000 2.720 137 T HA -0.071 4.282 4.350 0.005 0.000 0.268 137 T C 2.413 177.121 174.700 0.013 0.000 1.037 137 T CA 1.601 63.705 62.100 0.008 0.000 1.144 137 T CB -0.504 68.368 68.868 0.007 0.000 0.864 137 T HN 0.378 nan 8.240 nan 0.000 0.444 138 G N 1.146 109.951 108.800 0.009 0.000 2.396 138 G HA2 -0.122 3.841 3.960 0.005 0.000 0.214 138 G HA3 -0.122 3.841 3.960 0.005 0.000 0.214 138 G C 1.911 176.814 174.900 0.005 0.000 1.166 138 G CA 1.012 46.117 45.100 0.008 0.000 0.793 138 G HN 0.626 nan 8.290 nan 0.000 0.533 139 S N 0.845 116.546 115.700 0.001 0.000 2.425 139 S HA 0.349 4.822 4.470 0.005 0.000 0.225 139 S C 2.586 177.184 174.600 -0.003 0.000 1.024 139 S CA 1.163 59.360 58.200 -0.004 0.000 0.951 139 S CB -0.211 62.987 63.200 -0.004 0.000 0.796 139 S HN 0.490 nan 8.310 nan 0.000 0.498 140 A N 3.391 126.215 122.820 0.007 0.000 1.892 140 A HA 0.017 4.340 4.320 0.005 0.000 0.218 140 A C 0.115 177.709 177.584 0.016 0.000 1.188 140 A CA 1.810 53.856 52.037 0.015 0.000 0.631 140 A CB -1.936 17.078 19.000 0.023 0.000 0.822 140 A HN 0.553 nan 8.150 nan 0.000 0.447 141 P HA -0.062 nan 4.420 nan 0.000 0.218 141 P C 1.521 178.780 177.300 -0.069 0.000 1.149 141 P CA 1.094 64.214 63.100 0.034 0.000 0.817 141 P CB -0.111 31.636 31.700 0.079 0.000 0.785 142 V N -0.497 119.377 119.914 -0.067 0.000 2.307 142 V HA -0.181 3.942 4.120 0.005 0.000 0.245 142 V C 2.462 178.501 176.094 -0.091 0.000 1.045 142 V CA 1.654 63.892 62.300 -0.104 0.000 1.024 142 V CB -1.264 30.523 31.823 -0.060 0.000 0.651 142 V HN -0.037 nan 8.190 nan 0.000 0.449 143 V N 0.614 120.500 119.914 -0.047 0.000 2.332 143 V HA -0.279 3.844 4.120 0.005 0.000 0.248 143 V C 2.757 178.832 176.094 -0.030 0.000 1.055 143 V CA 2.079 64.362 62.300 -0.029 0.000 1.038 143 V CB -1.283 30.537 31.823 -0.006 0.000 0.651 143 V HN 0.553 nan 8.190 nan 0.000 0.450 144 A N -0.397 122.409 122.820 -0.023 0.000 1.908 144 A HA -0.296 4.027 4.320 0.005 0.000 0.218 144 A C 2.312 179.883 177.584 -0.022 0.000 1.181 144 A CA 2.110 54.150 52.037 0.003 0.000 0.627 144 A CB -0.534 18.500 19.000 0.058 0.000 0.818 144 A HN 0.637 nan 8.150 nan 0.000 0.445 145 E N -0.268 119.834 120.200 -0.163 0.000 2.077 145 E HA -0.168 4.185 4.350 0.005 0.000 0.193 145 E C 1.877 178.415 176.600 -0.103 0.000 0.989 145 E CA 1.273 57.515 56.400 -0.263 0.000 0.800 145 E CB -0.223 29.097 29.700 -0.633 0.000 0.746 145 E HN 0.672 nan 8.360 nan 0.000 0.452 146 I N 0.478 120.996 120.570 -0.087 0.000 2.226 146 I HA -0.259 3.914 4.170 0.005 0.000 0.245 146 I C 2.706 178.810 176.117 -0.021 0.000 1.100 146 I CA 1.051 62.323 61.300 -0.046 0.000 1.374 146 I CB -0.331 37.646 38.000 -0.039 0.000 1.057 146 I HN 0.138 nan 8.210 nan 0.000 0.413 147 S N 0.678 116.369 115.700 -0.016 0.000 2.368 147 S HA -0.188 4.285 4.470 0.005 0.000 0.225 147 S C 2.171 176.774 174.600 0.006 0.000 1.030 147 S CA 1.335 59.533 58.200 -0.003 0.000 0.999 147 S CB -0.066 63.133 63.200 -0.002 0.000 0.844 147 S HN 0.216 nan 8.310 nan 0.000 0.459 148 K N 1.181 121.590 120.400 0.015 0.000 2.097 148 K HA -0.006 4.317 4.320 0.005 0.000 0.206 148 K C 2.021 178.635 176.600 0.023 0.000 1.049 148 K CA 1.256 57.561 56.287 0.030 0.000 0.933 148 K CB -0.391 32.148 32.500 0.066 0.000 0.717 148 K HN 0.452 nan 8.250 nan 0.000 0.442 149 K N 0.801 121.209 120.400 0.015 0.000 2.365 149 K HA -0.010 4.314 4.320 0.005 0.000 0.199 149 K C 1.821 178.425 176.600 0.007 0.000 1.045 149 K CA 0.696 56.990 56.287 0.011 0.000 0.962 149 K CB -0.059 32.442 32.500 0.002 0.000 0.759 149 K HN 0.286 nan 8.250 nan 0.000 0.469 150 I N -3.958 116.616 120.570 0.006 0.000 3.875 150 I HA 0.318 4.491 4.170 0.005 0.000 0.329 150 I C 0.804 176.928 176.117 0.011 0.000 1.295 150 I CA 0.096 61.399 61.300 0.006 0.000 1.129 150 I CB 0.382 38.383 38.000 0.002 0.000 1.008 150 I HN 0.100 nan 8.210 nan 0.000 0.413 151 G N 1.405 110.214 108.800 0.016 0.000 2.143 151 G HA2 -0.218 3.746 3.960 0.005 0.000 0.249 151 G HA3 -0.218 3.746 3.960 0.005 0.000 0.249 151 G C 0.372 175.292 174.900 0.033 0.000 0.981 151 G CA -0.006 45.107 45.100 0.022 0.000 0.665 151 G HN 0.932 nan 8.290 nan 0.000 0.528 152 A N -0.053 122.784 122.820 0.028 0.000 2.340 152 A HA 0.699 5.022 4.320 0.005 0.000 0.268 152 A C 0.762 178.370 177.584 0.040 0.000 1.100 152 A CA -0.051 52.009 52.037 0.039 0.000 0.803 152 A CB 0.682 19.693 19.000 0.017 0.000 1.043 152 A HN 1.481 nan 8.150 nan 0.000 0.488 153 L N 2.316 123.586 121.223 0.078 0.000 2.500 153 L HA 0.220 4.563 4.340 0.005 0.000 0.272 153 L C -0.473 176.372 176.870 -0.042 0.000 1.149 153 L CA 0.264 55.126 54.840 0.036 0.000 0.897 153 L CB 0.142 42.263 42.059 0.103 0.000 1.178 153 L HN 0.686 nan 8.230 nan 0.000 0.473 154 T N 5.137 119.656 114.554 -0.059 0.000 2.770 154 T HA 0.429 4.782 4.350 0.005 0.000 0.297 154 T C -0.277 174.351 174.700 -0.121 0.000 0.997 154 T CA -0.347 61.706 62.100 -0.079 0.000 0.949 154 T CB 1.232 70.088 68.868 -0.021 0.000 0.941 154 T HN 0.360 nan 8.240 nan 0.000 0.457 155 V N 2.803 122.581 119.914 -0.227 0.000 2.487 155 V HA 0.766 4.890 4.120 0.005 0.000 0.298 155 V C 0.081 176.104 176.094 -0.118 0.000 1.028 155 V CA -1.051 61.105 62.300 -0.239 0.000 0.860 155 V CB 1.584 33.102 31.823 -0.508 0.000 0.991 155 V HN 1.011 nan 8.190 nan 0.000 0.427 156 A N 4.543 127.354 122.820 -0.015 0.000 2.305 156 A HA 0.842 5.165 4.320 0.005 0.000 0.322 156 A C -0.674 176.961 177.584 0.084 0.000 1.187 156 A CA -0.503 51.562 52.037 0.048 0.000 0.825 156 A CB 1.351 20.378 19.000 0.046 0.000 1.164 156 A HN 0.739 nan 8.150 nan 0.000 0.498 157 V N 3.931 123.916 119.914 0.119 0.000 2.357 157 V HA 0.505 4.628 4.120 0.005 0.000 0.281 157 V C -0.229 175.904 176.094 0.064 0.000 1.015 157 V CA -0.385 61.980 62.300 0.109 0.000 0.827 157 V CB 0.735 32.653 31.823 0.158 0.000 1.018 157 V HN 1.003 nan 8.190 nan 0.000 0.432 158 V N 1.692 121.627 119.914 0.035 0.000 2.962 158 V HA 0.937 5.061 4.120 0.005 0.000 0.313 158 V C -0.016 176.066 176.094 -0.020 0.000 1.099 158 V CA -0.565 61.740 62.300 0.009 0.000 0.971 158 V CB 2.156 33.983 31.823 0.007 0.000 1.028 158 V HN 0.766 nan 8.190 nan 0.000 0.430 159 T N 1.088 115.620 114.554 -0.037 0.000 2.925 159 T HA 0.779 5.132 4.350 0.005 0.000 0.285 159 T C -0.412 174.233 174.700 -0.091 0.000 1.021 159 T CA -0.706 61.348 62.100 -0.076 0.000 1.042 159 T CB 1.447 70.260 68.868 -0.091 0.000 1.037 159 T HN 0.736 nan 8.240 nan 0.000 0.481 160 L N 3.106 124.250 121.223 -0.130 0.000 2.334 160 L HA 0.510 4.853 4.340 0.005 0.000 0.275 160 L C -1.953 174.813 176.870 -0.174 0.000 1.036 160 L CA -2.682 52.080 54.840 -0.130 0.000 0.807 160 L CB 1.724 43.702 42.059 -0.135 0.000 1.231 160 L HN 0.514 nan 8.230 nan 0.000 0.438 161 P HA 0.060 nan 4.420 nan 0.000 0.272 161 P C -0.713 176.515 177.300 -0.121 0.000 1.240 161 P CA -0.227 62.832 63.100 -0.068 0.000 0.791 161 P CB 0.398 32.132 31.700 0.057 0.000 0.978 162 F N -0.514 119.459 119.950 0.038 0.000 2.496 162 F HA -0.038 4.492 4.527 0.004 0.000 0.344 162 F C 2.173 178.016 175.800 0.071 0.000 1.155 162 F CA -0.021 58.000 58.000 0.036 0.000 1.302 162 F CB -0.354 38.659 39.000 0.022 0.000 1.159 162 F HN 0.028 nan 8.300 nan 0.000 0.595 163 V N 3.133 123.215 119.914 0.280 0.000 2.392 163 V HA -0.348 3.775 4.120 0.005 0.000 0.249 163 V C 2.213 178.398 176.094 0.152 0.000 1.059 163 V CA 2.299 64.700 62.300 0.168 0.000 1.051 163 V CB -0.800 31.103 31.823 0.132 0.000 0.658 163 V HN 0.881 nan 8.190 nan 0.000 0.455 164 M N -0.660 119.049 119.600 0.181 0.000 2.632 164 M HA -0.078 4.405 4.480 0.005 0.000 0.256 164 M C 1.563 177.932 176.300 0.116 0.000 1.080 164 M CA 1.690 57.054 55.300 0.107 0.000 1.084 164 M CB -0.625 32.007 32.600 0.054 0.000 1.439 164 M HN 0.293 nan 8.290 nan 0.000 0.509 165 E N 1.544 121.846 120.200 0.170 0.000 2.358 165 E HA 0.245 4.598 4.350 0.005 0.000 0.195 165 E C 0.893 177.559 176.600 0.110 0.000 1.010 165 E CA 0.428 56.927 56.400 0.165 0.000 0.856 165 E CB 0.080 29.917 29.700 0.228 0.000 0.795 165 E HN 0.759 nan 8.360 nan 0.000 0.504 166 G N 0.874 109.729 108.800 0.091 0.000 2.555 166 G HA2 -0.207 3.756 3.960 0.005 0.000 0.686 166 G HA3 -0.207 3.756 3.960 0.005 0.000 0.686 166 G C -0.092 174.839 174.900 0.053 0.000 1.275 166 G CA -0.328 44.810 45.100 0.063 0.000 0.871 166 G HN 0.003 nan 8.290 nan 0.000 0.603 167 K N -0.404 120.019 120.400 0.039 0.000 2.103 167 K HA 0.075 4.398 4.320 0.005 0.000 0.204 167 K C 2.614 179.231 176.600 0.027 0.000 1.052 167 K CA 1.470 57.776 56.287 0.031 0.000 0.945 167 K CB -0.146 32.368 32.500 0.025 0.000 0.722 167 K HN 0.319 nan 8.250 nan 0.000 0.443 168 V N 1.672 121.603 119.914 0.029 0.000 2.295 168 V HA -0.234 3.889 4.120 0.005 0.000 0.246 168 V C 2.328 178.438 176.094 0.027 0.000 1.049 168 V CA 1.569 63.885 62.300 0.026 0.000 1.024 168 V CB -0.437 31.401 31.823 0.026 0.000 0.648 168 V HN 0.278 nan 8.190 nan 0.000 0.447 169 R N -0.724 119.798 120.500 0.036 0.000 2.083 169 R HA -0.183 4.160 4.340 0.005 0.000 0.237 169 R C 2.217 178.532 176.300 0.025 0.000 1.137 169 R CA 1.938 58.061 56.100 0.039 0.000 0.951 169 R CB -0.678 29.660 30.300 0.064 0.000 0.851 169 R HN 0.450 nan 8.270 nan 0.000 0.434 170 M N 1.267 120.881 119.600 0.023 0.000 2.132 170 M HA -0.115 4.368 4.480 0.005 0.000 0.263 170 M C 2.087 178.383 176.300 -0.007 0.000 1.065 170 M CA 1.690 56.992 55.300 0.003 0.000 1.122 170 M CB -0.283 32.321 32.600 0.007 0.000 1.365 170 M HN -0.084 nan 8.290 nan 0.000 0.411 171 K N -0.323 120.080 120.400 0.005 0.000 2.032 171 K HA -0.190 4.133 4.320 0.005 0.000 0.209 171 K C 1.755 178.358 176.600 0.005 0.000 1.048 171 K CA 2.117 58.407 56.287 0.005 0.000 0.927 171 K CB -0.319 32.189 32.500 0.013 0.000 0.712 171 K HN 0.580 nan 8.250 nan 0.000 0.441 172 N N -0.033 118.672 118.700 0.008 0.000 2.104 172 N HA -0.185 4.559 4.740 0.005 0.000 0.190 172 N C 1.854 177.364 175.510 0.001 0.000 1.024 172 N CA 1.010 54.066 53.050 0.009 0.000 0.853 172 N CB -0.179 38.315 38.487 0.012 0.000 1.008 172 N HN 0.267 nan 8.380 nan 0.000 0.424 173 A N 1.233 124.048 122.820 -0.009 0.000 1.908 173 A HA -0.143 4.180 4.320 0.005 0.000 0.218 173 A C 2.115 179.670 177.584 -0.047 0.000 1.181 173 A CA 1.323 53.344 52.037 -0.027 0.000 0.627 173 A CB -0.298 18.680 19.000 -0.037 0.000 0.818 173 A HN 0.165 nan 8.150 nan 0.000 0.445 174 M N -0.495 119.071 119.600 -0.057 0.000 2.254 174 M HA -0.060 4.424 4.480 0.005 0.000 0.265 174 M C 1.833 178.125 176.300 -0.013 0.000 1.066 174 M CA 1.159 56.406 55.300 -0.088 0.000 1.123 174 M CB -1.360 31.188 32.600 -0.087 0.000 1.388 174 M HN 0.535 nan 8.290 nan 0.000 0.425 175 E N -0.184 120.025 120.200 0.014 0.000 2.106 175 E HA -0.099 4.254 4.350 0.005 0.000 0.192 175 E C 2.101 178.732 176.600 0.051 0.000 0.984 175 E CA 1.105 57.531 56.400 0.043 0.000 0.806 175 E CB -0.260 29.460 29.700 0.034 0.000 0.750 175 E HN 0.593 nan 8.360 nan 0.000 0.458 176 G N 1.223 110.042 108.800 0.031 0.000 2.408 176 G HA2 -0.230 3.733 3.960 0.005 0.000 0.217 176 G HA3 -0.230 3.733 3.960 0.005 0.000 0.217 176 G C 1.540 176.472 174.900 0.053 0.000 1.150 176 G CA 0.277 45.400 45.100 0.038 0.000 0.776 176 G HN 0.114 nan 8.290 nan 0.000 0.542 177 L N 0.537 121.779 121.223 0.032 0.000 2.093 177 L HA 0.064 4.407 4.340 0.005 0.000 0.208 177 L C 2.609 179.606 176.870 0.212 0.000 1.085 177 L CA 2.121 56.992 54.840 0.053 0.000 0.755 177 L CB -0.328 41.653 42.059 -0.129 0.000 0.904 177 L HN 0.280 nan 8.230 nan 0.000 0.435 178 E N -0.314 120.024 120.200 0.230 0.000 2.072 178 E HA -0.193 4.160 4.350 0.005 0.000 0.191 178 E C 2.318 178.995 176.600 0.129 0.000 0.985 178 E CA 1.364 57.913 56.400 0.247 0.000 0.801 178 E CB -0.052 29.768 29.700 0.201 0.000 0.750 178 E HN 0.393 nan 8.360 nan 0.000 0.452 179 R N -0.274 120.294 120.500 0.113 0.000 2.092 179 R HA -0.020 4.324 4.340 0.005 0.000 0.231 179 R C 2.546 178.937 176.300 0.152 0.000 1.119 179 R CA 1.144 57.314 56.100 0.116 0.000 0.970 179 R CB -0.370 29.998 30.300 0.114 0.000 0.864 179 R HN 0.254 nan 8.270 nan 0.000 0.440 180 L N 0.986 122.289 121.223 0.133 0.000 2.046 180 L HA -0.189 4.154 4.340 0.005 0.000 0.208 180 L C 2.630 179.560 176.870 0.100 0.000 1.077 180 L CA 1.346 56.264 54.840 0.129 0.000 0.747 180 L CB -0.328 41.791 42.059 0.099 0.000 0.896 180 L HN 0.152 nan 8.230 nan 0.000 0.432 181 K N -0.455 119.999 120.400 0.091 0.000 2.211 181 K HA -0.220 4.103 4.320 0.005 0.000 0.204 181 K C 2.028 178.595 176.600 -0.055 0.000 1.047 181 K CA 1.164 57.474 56.287 0.038 0.000 0.935 181 K CB 0.140 32.664 32.500 0.040 0.000 0.728 181 K HN 0.310 nan 8.250 nan 0.000 0.452 182 Q N -0.654 119.071 119.800 -0.125 0.000 2.369 182 Q HA -0.087 4.256 4.340 0.005 0.000 0.206 182 Q C 0.535 176.221 176.000 -0.525 0.000 0.963 182 Q CA 1.048 56.642 55.803 -0.349 0.000 0.894 182 Q CB 0.330 28.785 28.738 -0.473 0.000 0.965 182 Q HN 0.536 nan 8.270 nan 0.000 0.475 183 H N -0.488 118.585 119.070 0.006 0.000 2.750 183 H HA 0.222 4.781 4.556 0.005 0.000 0.252 183 H C 0.052 175.378 175.328 -0.003 0.000 1.176 183 H CA 0.127 56.175 56.048 0.001 0.000 0.987 183 H CB 0.738 30.503 29.762 0.004 0.000 1.810 183 H HN 0.091 nan 8.280 nan 0.000 0.630 184 T N -2.179 112.411 114.554 0.059 0.000 2.908 184 T HA 0.266 4.619 4.350 0.005 0.000 0.290 184 T C 0.524 175.224 174.700 -0.001 0.000 1.034 184 T CA -0.768 61.350 62.100 0.030 0.000 1.010 184 T CB 2.785 71.671 68.868 0.030 0.000 1.068 184 T HN -0.162 nan 8.240 nan 0.000 0.481 185 D N 1.015 121.405 120.400 -0.016 0.000 2.201 185 D HA 0.122 4.765 4.640 0.005 0.000 0.209 185 D C 0.278 176.561 176.300 -0.028 0.000 0.961 185 D CA 1.029 55.012 54.000 -0.028 0.000 0.861 185 D CB 0.310 41.086 40.800 -0.040 0.000 0.997 185 D HN 0.607 nan 8.370 nan 0.000 0.486 186 T N 0.945 115.480 114.554 -0.032 0.000 2.881 186 T HA 0.420 4.773 4.350 0.005 0.000 0.290 186 T C -0.961 173.741 174.700 0.002 0.000 1.000 186 T CA -0.574 61.517 62.100 -0.015 0.000 0.978 186 T CB 2.362 71.217 68.868 -0.021 0.000 0.997 186 T HN -0.153 nan 8.240 nan 0.000 0.443 187 L N 4.968 126.209 121.223 0.030 0.000 2.324 187 L HA 0.586 4.929 4.340 0.005 0.000 0.274 187 L C -0.894 176.012 176.870 0.059 0.000 1.012 187 L CA -0.548 54.323 54.840 0.052 0.000 0.859 187 L CB 0.672 42.780 42.059 0.082 0.000 1.224 187 L HN 0.448 nan 8.230 nan 0.000 0.429 188 V N 5.697 125.645 119.914 0.056 0.000 2.408 188 V HA 0.329 4.452 4.120 0.005 0.000 0.267 188 V C 0.093 176.212 176.094 0.042 0.000 1.047 188 V CA -0.404 61.930 62.300 0.057 0.000 0.937 188 V CB 1.260 33.129 31.823 0.078 0.000 0.999 188 V HN 0.532 nan 8.190 nan 0.000 0.472 189 V N 7.773 127.703 119.914 0.027 0.000 2.417 189 V HA 0.581 4.704 4.120 0.005 0.000 0.291 189 V C -0.345 175.736 176.094 -0.021 0.000 1.024 189 V CA -0.417 61.880 62.300 -0.006 0.000 0.861 189 V CB 1.631 33.438 31.823 -0.027 0.000 0.985 189 V HN 0.767 nan 8.190 nan 0.000 0.436 190 I N 9.454 130.000 120.570 -0.041 0.000 2.354 190 I HA 0.417 4.591 4.170 0.005 0.000 0.286 190 I C -2.375 173.678 176.117 -0.106 0.000 1.007 190 I CA -1.972 59.293 61.300 -0.059 0.000 1.167 190 I CB 2.172 40.141 38.000 -0.052 0.000 1.320 190 I HN 0.478 nan 8.210 nan 0.000 0.458 191 P HA 0.218 nan 4.420 nan 0.000 0.284 191 P C -0.121 177.042 177.300 -0.229 0.000 1.343 191 P CA -0.114 62.896 63.100 -0.151 0.000 0.826 191 P CB 0.534 32.174 31.700 -0.101 0.000 0.956 192 N N 1.988 120.449 118.700 -0.398 0.000 2.192 192 N HA -0.243 4.500 4.740 0.005 0.000 0.188 192 N C 1.555 176.658 175.510 -0.678 0.000 1.013 192 N CA 0.775 53.372 53.050 -0.755 0.000 0.863 192 N CB -0.069 37.540 38.487 -1.464 0.000 0.990 192 N HN 0.450 nan 8.380 nan 0.000 0.430 193 E N 1.626 121.611 120.200 -0.359 0.000 2.118 193 E HA -0.174 4.179 4.350 0.005 0.000 0.195 193 E C 1.270 177.910 176.600 0.067 0.000 0.992 193 E CA 1.296 57.704 56.400 0.014 0.000 0.804 193 E CB 0.126 29.869 29.700 0.072 0.000 0.741 193 E HN 0.097 nan 8.360 nan 0.000 0.458 194 K N 0.021 120.407 120.400 -0.023 0.000 2.365 194 K HA -0.020 4.303 4.320 0.005 0.000 0.199 194 K C 2.001 178.610 176.600 0.014 0.000 1.045 194 K CA 0.464 56.760 56.287 0.014 0.000 0.962 194 K CB -0.226 32.268 32.500 -0.011 0.000 0.759 194 K HN 0.312 nan 8.250 nan 0.000 0.469 195 L N -0.402 120.790 121.223 -0.051 0.000 2.191 195 L HA -0.105 4.238 4.340 0.005 0.000 0.212 195 L C 1.701 178.577 176.870 0.010 0.000 1.103 195 L CA 0.736 55.543 54.840 -0.055 0.000 0.769 195 L CB -0.429 41.564 42.059 -0.109 0.000 0.908 195 L HN -0.022 nan 8.230 nan 0.000 0.438 196 F N 0.286 120.306 119.950 0.117 0.000 2.699 196 F HA -0.081 4.449 4.527 0.005 0.000 0.298 196 F C 2.278 178.097 175.800 0.032 0.000 1.154 196 F CA 0.587 58.625 58.000 0.063 0.000 1.457 196 F CB -0.460 38.579 39.000 0.065 0.000 1.106 196 F HN 0.152 nan 8.300 nan 0.000 0.585 197 E N -0.286 120.029 120.200 0.191 0.000 2.250 197 E HA -0.034 4.319 4.350 0.005 0.000 0.192 197 E C 2.176 178.826 176.600 0.083 0.000 0.986 197 E CA 0.601 57.068 56.400 0.112 0.000 0.849 197 E CB 0.084 29.830 29.700 0.077 0.000 0.797 197 E HN 0.389 nan 8.360 nan 0.000 0.482 198 I N 0.633 121.250 120.570 0.078 0.000 2.339 198 I HA -0.090 4.083 4.170 0.005 0.000 0.245 198 I C 1.061 177.217 176.117 0.066 0.000 1.096 198 I CA 0.563 61.896 61.300 0.054 0.000 1.408 198 I CB 0.458 38.478 38.000 0.033 0.000 1.092 198 I HN -0.090 nan 8.210 nan 0.000 0.423 199 V N -0.547 119.427 119.914 0.099 0.000 2.260 199 V HA 0.436 4.559 4.120 0.005 0.000 0.263 199 V C -2.701 173.510 176.094 0.196 0.000 1.036 199 V CA -2.043 60.325 62.300 0.113 0.000 0.874 199 V CB -0.248 31.625 31.823 0.083 0.000 1.116 199 V HN -0.046 nan 8.190 nan 0.000 0.454 200 P HA 0.188 nan 4.420 nan 0.000 0.268 200 P C 0.266 177.572 177.300 0.010 0.000 1.204 200 P CA 0.519 63.672 63.100 0.089 0.000 0.768 200 P CB 0.409 32.128 31.700 0.033 0.000 0.842 201 N N -1.646 116.970 118.700 -0.140 0.000 2.741 201 N HA -0.199 4.544 4.740 0.005 0.000 0.251 201 N C 0.201 175.654 175.510 -0.095 0.000 1.112 201 N CA 0.686 53.617 53.050 -0.197 0.000 0.750 201 N CB -1.600 36.809 38.487 -0.130 0.000 1.119 201 N HN 0.505 nan 8.380 nan 0.000 0.561 202 M N 1.686 121.308 119.600 0.036 0.000 2.239 202 M HA 0.217 4.701 4.480 0.005 0.000 0.348 202 M C -2.046 174.275 176.300 0.034 0.000 1.239 202 M CA -0.728 54.623 55.300 0.085 0.000 1.114 202 M CB 0.375 33.077 32.600 0.169 0.000 1.641 202 M HN -0.134 nan 8.290 nan 0.000 0.453 203 P HA -0.017 nan 4.420 nan 0.000 0.268 203 P C 0.359 177.606 177.300 -0.088 0.000 1.205 203 P CA -0.262 62.808 63.100 -0.051 0.000 0.771 203 P CB 0.438 32.119 31.700 -0.032 0.000 0.858 204 L N 4.725 125.861 121.223 -0.145 0.000 2.043 204 L HA -0.240 4.103 4.340 0.005 0.000 0.212 204 L C 2.142 178.816 176.870 -0.328 0.000 1.075 204 L CA 2.029 56.660 54.840 -0.348 0.000 0.752 204 L CB -0.988 40.900 42.059 -0.287 0.000 0.891 204 L HN 0.392 nan 8.230 nan 0.000 0.432 205 K N -1.078 119.299 120.400 -0.039 0.000 2.147 205 K HA -0.168 4.155 4.320 0.005 0.000 0.205 205 K C 1.899 178.560 176.600 0.101 0.000 1.049 205 K CA 1.950 58.319 56.287 0.138 0.000 0.936 205 K CB -0.581 31.985 32.500 0.111 0.000 0.722 205 K HN 0.432 nan 8.250 nan 0.000 0.446 206 L N 0.569 121.797 121.223 0.008 0.000 2.307 206 L HA 0.119 4.462 4.340 0.005 0.000 0.211 206 L C 2.692 179.549 176.870 -0.021 0.000 1.099 206 L CA 0.501 55.349 54.840 0.013 0.000 0.816 206 L CB -0.309 41.754 42.059 0.007 0.000 0.952 206 L HN 0.288 nan 8.230 nan 0.000 0.455 207 A N 0.064 122.795 122.820 -0.148 0.000 1.969 207 A HA -0.171 4.152 4.320 0.005 0.000 0.218 207 A C 1.943 179.458 177.584 -0.115 0.000 1.169 207 A CA 1.282 53.158 52.037 -0.267 0.000 0.635 207 A CB -0.583 17.990 19.000 -0.711 0.000 0.810 207 A HN 0.284 nan 8.150 nan 0.000 0.445 208 F N 0.353 120.312 119.950 0.016 0.000 2.234 208 F HA -0.057 4.472 4.527 0.004 0.000 0.299 208 F C 2.201 178.035 175.800 0.057 0.000 1.087 208 F CA 1.391 59.450 58.000 0.099 0.000 1.340 208 F CB -0.266 38.780 39.000 0.076 0.000 1.031 208 F HN 0.170 nan 8.300 nan 0.000 0.500 209 K N -0.258 120.263 120.400 0.201 0.000 2.148 209 K HA -0.071 4.252 4.320 0.005 0.000 0.204 209 K C 2.056 178.704 176.600 0.080 0.000 1.050 209 K CA 1.121 57.476 56.287 0.115 0.000 0.942 209 K CB -0.351 32.195 32.500 0.077 0.000 0.724 209 K HN 0.099 nan 8.250 nan 0.000 0.446 210 V N 1.352 121.307 119.914 0.067 0.000 2.358 210 V HA -0.221 3.902 4.120 0.005 0.000 0.246 210 V C 2.336 178.461 176.094 0.052 0.000 1.047 210 V CA 1.975 64.301 62.300 0.042 0.000 1.035 210 V CB -0.624 31.209 31.823 0.016 0.000 0.658 210 V HN 0.325 nan 8.190 nan 0.000 0.452 211 A N -0.033 122.846 122.820 0.099 0.000 1.940 211 A HA -0.261 4.062 4.320 0.005 0.000 0.219 211 A C 1.973 179.599 177.584 0.070 0.000 1.176 211 A CA 2.028 54.120 52.037 0.091 0.000 0.631 211 A CB -0.607 18.505 19.000 0.187 0.000 0.814 211 A HN 0.540 nan 8.150 nan 0.000 0.446 212 D N -0.037 120.414 120.400 0.086 0.000 2.092 212 D HA -0.141 4.502 4.640 0.005 0.000 0.193 212 D C 1.931 178.246 176.300 0.025 0.000 0.994 212 D CA 1.405 55.436 54.000 0.051 0.000 0.828 212 D CB -0.316 40.515 40.800 0.052 0.000 0.963 212 D HN 0.434 nan 8.370 nan 0.000 0.450 213 E N 0.441 120.656 120.200 0.024 0.000 2.077 213 E HA -0.097 4.256 4.350 0.005 0.000 0.193 213 E C 2.458 179.058 176.600 0.000 0.000 0.989 213 E CA 0.326 56.731 56.400 0.009 0.000 0.800 213 E CB -0.322 29.384 29.700 0.009 0.000 0.746 213 E HN 0.175 nan 8.360 nan 0.000 0.452 214 V N 1.514 121.429 119.914 0.003 0.000 2.358 214 V HA -0.218 3.906 4.120 0.005 0.000 0.246 214 V C 2.571 178.662 176.094 -0.006 0.000 1.047 214 V CA 1.232 63.529 62.300 -0.005 0.000 1.035 214 V CB -0.497 31.319 31.823 -0.011 0.000 0.658 214 V HN 0.173 nan 8.190 nan 0.000 0.452 215 L N -0.690 120.532 121.223 -0.002 0.000 2.046 215 L HA -0.190 4.154 4.340 0.005 0.000 0.208 215 L C 2.456 179.319 176.870 -0.012 0.000 1.077 215 L CA 1.311 56.150 54.840 -0.002 0.000 0.747 215 L CB -0.451 41.610 42.059 0.003 0.000 0.896 215 L HN 0.252 nan 8.230 nan 0.000 0.432 216 I N -0.087 120.474 120.570 -0.015 0.000 2.127 216 I HA -0.315 3.858 4.170 0.005 0.000 0.241 216 I C 2.274 178.369 176.117 -0.037 0.000 1.075 216 I CA 1.609 62.892 61.300 -0.028 0.000 1.334 216 I CB -1.445 36.542 38.000 -0.022 0.000 1.040 216 I HN 0.407 nan 8.210 nan 0.000 0.405 217 N N 0.677 119.359 118.700 -0.030 0.000 2.149 217 N HA -0.163 4.581 4.740 0.005 0.000 0.188 217 N C 1.848 177.341 175.510 -0.029 0.000 1.019 217 N CA 1.558 54.586 53.050 -0.037 0.000 0.857 217 N CB 0.110 38.579 38.487 -0.030 0.000 0.997 217 N HN 0.367 nan 8.380 nan 0.000 0.426 218 A N 0.918 123.731 122.820 -0.013 0.000 1.854 218 A HA -0.042 4.281 4.320 0.005 0.000 0.214 218 A C 2.511 180.092 177.584 -0.004 0.000 1.192 218 A CA 1.032 53.075 52.037 0.010 0.000 0.611 218 A CB -0.703 18.312 19.000 0.024 0.000 0.832 218 A HN 0.069 nan 8.150 nan 0.000 0.442 219 V N 0.212 120.099 119.914 -0.046 0.000 2.270 219 V HA -0.227 3.896 4.120 0.005 0.000 0.245 219 V C 2.537 178.492 176.094 -0.233 0.000 1.043 219 V CA 2.321 64.528 62.300 -0.155 0.000 1.014 219 V CB -0.681 31.061 31.823 -0.135 0.000 0.645 219 V HN 0.639 nan 8.190 nan 0.000 0.447 220 K N 0.216 120.532 120.400 -0.141 0.000 2.057 220 K HA -0.151 4.172 4.320 0.005 0.000 0.207 220 K C 2.144 178.707 176.600 -0.062 0.000 1.049 220 K CA 1.598 57.816 56.287 -0.115 0.000 0.931 220 K CB -0.603 31.850 32.500 -0.078 0.000 0.714 220 K HN 0.503 nan 8.250 nan 0.000 0.440 221 G N 1.050 109.830 108.800 -0.033 0.000 2.418 221 G HA2 -0.219 3.745 3.960 0.005 0.000 0.217 221 G HA3 -0.219 3.745 3.960 0.005 0.000 0.217 221 G C 1.455 176.479 174.900 0.207 0.000 1.158 221 G CA 0.618 45.749 45.100 0.053 0.000 0.771 221 G HN 0.201 nan 8.290 nan 0.000 0.545 222 L N 0.003 121.277 121.223 0.085 0.000 2.072 222 L HA -0.029 4.314 4.340 0.005 0.000 0.205 222 L C 3.010 179.929 176.870 0.082 0.000 1.079 222 L CA 0.327 55.248 54.840 0.134 0.000 0.752 222 L CB -0.333 41.865 42.059 0.231 0.000 0.906 222 L HN 0.087 nan 8.230 nan 0.000 0.436 223 V N -0.126 119.695 119.914 -0.156 0.000 2.261 223 V HA -0.285 3.838 4.120 0.005 0.000 0.246 223 V C 2.215 178.301 176.094 -0.013 0.000 1.047 223 V CA 1.892 64.097 62.300 -0.159 0.000 1.015 223 V CB -0.453 31.167 31.823 -0.338 0.000 0.642 223 V HN 0.461 nan 8.190 nan 0.000 0.446 224 E N -0.311 119.901 120.200 0.020 0.000 2.347 224 E HA -0.137 4.216 4.350 0.005 0.000 0.196 224 E C 2.010 178.639 176.600 0.047 0.000 1.008 224 E CA 0.457 56.898 56.400 0.068 0.000 0.852 224 E CB -0.100 29.667 29.700 0.111 0.000 0.783 224 E HN 0.416 nan 8.360 nan 0.000 0.505 225 L N 0.926 122.137 121.223 -0.019 0.000 2.079 225 L HA -0.195 4.148 4.340 0.005 0.000 0.210 225 L C 1.833 178.615 176.870 -0.147 0.000 1.081 225 L CA 1.677 56.335 54.840 -0.303 0.000 0.752 225 L CB -0.038 41.911 42.059 -0.183 0.000 0.896 225 L HN 0.092 nan 8.230 nan 0.000 0.433 226 I N -1.871 118.682 120.570 -0.027 0.000 2.556 226 I HA -0.118 4.055 4.170 0.005 0.000 0.251 226 I C 2.209 178.315 176.117 -0.017 0.000 1.105 226 I CA 1.225 62.530 61.300 0.008 0.000 1.436 226 I CB -0.619 37.443 38.000 0.102 0.000 1.139 226 I HN 0.353 nan 8.210 nan 0.000 0.438 227 T N -1.737 112.809 114.554 -0.013 0.000 3.031 227 T HA 0.032 4.385 4.350 0.005 0.000 0.254 227 T C 0.998 175.684 174.700 -0.023 0.000 1.060 227 T CA 0.010 62.096 62.100 -0.023 0.000 1.135 227 T CB -0.001 68.854 68.868 -0.023 0.000 0.896 227 T HN 0.030 nan 8.240 nan 0.000 0.472 228 K N 1.944 122.337 120.400 -0.011 0.000 2.185 228 K HA 0.194 4.518 4.320 0.005 0.000 0.271 228 K C -0.647 175.947 176.600 -0.011 0.000 1.013 228 K CA -0.476 55.812 56.287 0.001 0.000 0.943 228 K CB 0.680 33.204 32.500 0.039 0.000 0.998 228 K HN 0.167 nan 8.250 nan 0.000 0.468 229 D N 1.342 121.738 120.400 -0.006 0.000 2.458 229 D HA 0.196 4.839 4.640 0.005 0.000 0.243 229 D C -0.369 175.931 176.300 -0.000 0.000 1.146 229 D CA 0.795 54.790 54.000 -0.009 0.000 0.877 229 D CB 0.643 41.441 40.800 -0.004 0.000 1.176 229 D HN 0.567 nan 8.370 nan 0.000 0.461 230 G N 2.047 110.838 108.800 -0.014 0.000 2.694 230 G HA2 0.343 4.307 3.960 0.005 0.000 0.290 230 G HA3 0.343 4.307 3.960 0.005 0.000 0.290 230 G C 0.304 175.198 174.900 -0.010 0.000 1.386 230 G CA -0.742 44.354 45.100 -0.007 0.000 0.872 230 G HN 0.445 nan 8.290 nan 0.000 0.475 231 L N -0.184 121.045 121.223 0.010 0.000 2.017 231 L HA 0.154 4.497 4.340 0.005 0.000 0.208 231 L C 0.820 177.675 176.870 -0.026 0.000 1.073 231 L CA 1.330 56.180 54.840 0.017 0.000 0.745 231 L CB -0.245 41.850 42.059 0.060 0.000 0.894 231 L HN 0.286 nan 8.230 nan 0.000 0.432 232 I N -0.061 120.457 120.570 -0.086 0.000 2.439 232 I HA 0.181 4.354 4.170 0.005 0.000 0.283 232 I C -0.366 175.599 176.117 -0.253 0.000 1.023 232 I CA -0.356 60.804 61.300 -0.234 0.000 1.100 232 I CB 0.854 38.540 38.000 -0.523 0.000 1.238 232 I HN 0.202 nan 8.210 nan 0.000 0.445 233 N N 4.738 123.319 118.700 -0.197 0.000 2.515 233 N HA 0.528 5.271 4.740 0.005 0.000 0.279 233 N C -1.113 174.274 175.510 -0.206 0.000 1.164 233 N CA -0.362 52.584 53.050 -0.173 0.000 0.982 233 N CB 2.032 40.454 38.487 -0.110 0.000 1.170 233 N HN 0.234 nan 8.380 nan 0.000 0.474 234 V N 1.854 121.665 119.914 -0.172 0.000 2.459 234 V HA 0.135 4.258 4.120 0.005 0.000 0.295 234 V C -0.002 176.047 176.094 -0.074 0.000 1.029 234 V CA -0.891 61.319 62.300 -0.149 0.000 0.874 234 V CB 1.419 33.157 31.823 -0.143 0.000 0.985 234 V HN 0.660 nan 8.190 nan 0.000 0.438 235 D N 2.212 122.576 120.400 -0.061 0.000 2.390 235 D HA 0.046 4.689 4.640 0.005 0.000 0.249 235 D C 0.696 177.017 176.300 0.035 0.000 1.144 235 D CA -0.187 53.802 54.000 -0.019 0.000 0.880 235 D CB 0.961 41.748 40.800 -0.022 0.000 1.182 235 D HN 0.421 nan 8.370 nan 0.000 0.451 236 F N 4.194 124.106 119.950 -0.062 0.000 2.202 236 F HA -0.193 4.337 4.527 0.005 0.000 0.301 236 F C 1.945 177.728 175.800 -0.029 0.000 1.082 236 F CA 1.768 59.745 58.000 -0.038 0.000 1.313 236 F CB -0.290 38.689 39.000 -0.035 0.000 1.024 236 F HN 0.472 nan 8.300 nan 0.000 0.495 237 A N -0.011 122.726 122.820 -0.139 0.000 1.940 237 A HA -0.209 4.114 4.320 0.005 0.000 0.219 237 A C 2.017 179.481 177.584 -0.200 0.000 1.176 237 A CA 2.055 53.969 52.037 -0.204 0.000 0.631 237 A CB -0.933 18.032 19.000 -0.059 0.000 0.814 237 A HN 0.445 nan 8.150 nan 0.000 0.446 238 D N -0.490 119.833 120.400 -0.127 0.000 2.149 238 D HA -0.054 4.589 4.640 0.005 0.000 0.201 238 D C 2.082 178.314 176.300 -0.115 0.000 0.972 238 D CA 1.199 55.142 54.000 -0.095 0.000 0.835 238 D CB -0.336 40.428 40.800 -0.059 0.000 0.966 238 D HN 0.227 nan 8.370 nan 0.000 0.476 239 V N 1.081 120.910 119.914 -0.143 0.000 2.295 239 V HA -0.217 3.906 4.120 0.005 0.000 0.246 239 V C 2.474 178.439 176.094 -0.214 0.000 1.049 239 V CA 1.448 63.673 62.300 -0.125 0.000 1.024 239 V CB -0.355 31.444 31.823 -0.040 0.000 0.648 239 V HN 0.132 nan 8.190 nan 0.000 0.447 240 K N 0.003 120.146 120.400 -0.428 0.000 2.103 240 K HA -0.181 4.142 4.320 0.005 0.000 0.207 240 K C 2.199 178.666 176.600 -0.222 0.000 1.048 240 K CA 1.455 57.488 56.287 -0.424 0.000 0.930 240 K CB -0.320 31.786 32.500 -0.656 0.000 0.716 240 K HN 0.456 nan 8.250 nan 0.000 0.444 241 A N 0.298 123.011 122.820 -0.178 0.000 1.940 241 A HA -0.117 4.206 4.320 0.005 0.000 0.219 241 A C 2.128 179.668 177.584 -0.072 0.000 1.176 241 A CA 1.583 53.557 52.037 -0.104 0.000 0.631 241 A CB -0.324 18.629 19.000 -0.078 0.000 0.814 241 A HN 0.173 nan 8.150 nan 0.000 0.446 242 V N -0.719 119.154 119.914 -0.068 0.000 2.599 242 V HA -0.102 4.022 4.120 0.005 0.000 0.245 242 V C 2.402 178.472 176.094 -0.040 0.000 1.046 242 V CA 1.710 63.988 62.300 -0.037 0.000 1.065 242 V CB -0.420 31.394 31.823 -0.015 0.000 0.703 242 V HN 0.545 nan 8.190 nan 0.000 0.464 243 M N -0.434 119.129 119.600 -0.062 0.000 2.510 243 M HA 0.051 4.535 4.480 0.005 0.000 0.256 243 M C 1.853 178.114 176.300 -0.064 0.000 1.132 243 M CA 0.404 55.669 55.300 -0.057 0.000 1.105 243 M CB -0.396 32.166 32.600 -0.063 0.000 1.375 243 M HN 0.285 nan 8.290 nan 0.000 0.477 244 N N 2.187 120.840 118.700 -0.078 0.000 2.094 244 N HA -0.132 4.611 4.740 0.005 0.000 0.191 244 N C 0.140 175.622 175.510 -0.046 0.000 1.023 244 N CA 1.269 54.279 53.050 -0.066 0.000 0.857 244 N CB -0.230 38.214 38.487 -0.072 0.000 1.013 244 N HN 0.445 nan 8.380 nan 0.000 0.426 245 N N -1.169 117.507 118.700 -0.040 0.000 2.599 245 N HA 0.264 5.007 4.740 0.005 0.000 0.309 245 N C 0.806 176.301 175.510 -0.025 0.000 1.743 245 N CA -0.194 52.837 53.050 -0.032 0.000 0.918 245 N CB 1.074 39.543 38.487 -0.030 0.000 1.339 245 N HN 0.059 nan 8.380 nan 0.000 0.493 246 G N 0.026 108.812 108.800 -0.023 0.000 2.534 246 G HA2 0.183 4.146 3.960 0.005 0.000 0.217 246 G HA3 0.183 4.146 3.960 0.005 0.000 0.217 246 G C 1.136 176.034 174.900 -0.003 0.000 1.128 246 G CA 0.482 45.576 45.100 -0.011 0.000 0.784 246 G HN 0.527 nan 8.290 nan 0.000 0.542 247 G N -0.161 108.634 108.800 -0.009 0.000 2.591 247 G HA2 -0.259 3.704 3.960 0.005 0.000 0.298 247 G HA3 -0.259 3.704 3.960 0.005 0.000 0.298 247 G C 0.068 174.979 174.900 0.019 0.000 1.195 247 G CA 0.344 45.441 45.100 -0.006 0.000 0.989 247 G HN 0.960 nan 8.290 nan 0.000 0.551 248 L N 1.622 122.865 121.223 0.033 0.000 2.312 248 L HA 0.756 5.099 4.340 0.005 0.000 0.281 248 L C 0.626 177.531 176.870 0.058 0.000 1.070 248 L CA 0.778 55.662 54.840 0.073 0.000 0.805 248 L CB 1.058 43.187 42.059 0.118 0.000 1.174 248 L HN 1.666 nan 8.230 nan 0.000 0.434 249 A N 5.977 128.833 122.820 0.060 0.000 2.454 249 A HA 0.902 5.225 4.320 0.005 0.000 0.302 249 A C -0.985 176.627 177.584 0.047 0.000 1.079 249 A CA -0.678 51.389 52.037 0.050 0.000 0.731 249 A CB 1.461 20.489 19.000 0.047 0.000 1.299 249 A HN 0.715 nan 8.150 nan 0.000 0.413 250 M N 1.368 120.993 119.600 0.041 0.000 2.631 250 M HA 0.568 5.051 4.480 0.005 0.000 0.288 250 M C -0.734 175.587 176.300 0.033 0.000 1.260 250 M CA -0.555 54.764 55.300 0.032 0.000 0.842 250 M CB 2.373 34.988 32.600 0.025 0.000 1.743 250 M HN 0.760 nan 8.290 nan 0.000 0.461 251 I N -1.377 119.209 120.570 0.027 0.000 2.750 251 I HA 1.028 5.201 4.170 0.005 0.000 0.308 251 I C -0.378 175.752 176.117 0.022 0.000 1.016 251 I CA -0.659 60.658 61.300 0.030 0.000 1.098 251 I CB 2.113 40.131 38.000 0.031 0.000 1.279 251 I HN 0.652 nan 8.210 nan 0.000 0.454 252 G N 5.389 114.204 108.800 0.026 0.000 2.643 252 G HA2 0.712 4.676 3.960 0.005 0.000 0.305 252 G HA3 0.712 4.676 3.960 0.005 0.000 0.305 252 G C -1.243 173.669 174.900 0.020 0.000 1.387 252 G CA -0.646 44.466 45.100 0.020 0.000 0.982 252 G HN 0.622 nan 8.290 nan 0.000 0.501 253 I N 1.471 122.049 120.570 0.012 0.000 2.465 253 I HA 0.680 4.854 4.170 0.005 0.000 0.291 253 I C 0.461 176.582 176.117 0.007 0.000 1.014 253 I CA -0.741 60.564 61.300 0.008 0.000 1.093 253 I CB 2.540 40.541 38.000 0.001 0.000 1.267 253 I HN 0.599 nan 8.210 nan 0.000 0.431 254 G N 4.408 113.212 108.800 0.007 0.000 2.620 254 G HA2 0.760 4.723 3.960 0.005 0.000 0.301 254 G HA3 0.760 4.723 3.960 0.005 0.000 0.301 254 G C -1.610 173.292 174.900 0.003 0.000 1.347 254 G CA -0.421 44.683 45.100 0.006 0.000 0.971 254 G HN 0.684 nan 8.290 nan 0.000 0.488 255 E N -0.738 119.464 120.200 0.003 0.000 2.366 255 E HA 0.716 5.069 4.350 0.005 0.000 0.278 255 E C -1.437 175.164 176.600 0.003 0.000 0.923 255 E CA -1.064 55.337 56.400 0.001 0.000 0.761 255 E CB 2.282 31.980 29.700 -0.003 0.000 1.231 255 E HN 0.494 nan 8.360 nan 0.000 0.443 256 S N 0.831 116.533 115.700 0.003 0.000 2.537 256 S HA 0.287 4.760 4.470 0.005 0.000 0.271 256 S C -1.530 173.073 174.600 0.004 0.000 1.148 256 S CA -0.424 57.778 58.200 0.004 0.000 0.868 256 S CB 1.362 64.564 63.200 0.004 0.000 1.115 256 S HN 0.710 nan 8.310 nan 0.000 0.461 257 D N 1.408 121.811 120.400 0.004 0.000 2.535 257 D HA 0.183 4.826 4.640 0.005 0.000 0.229 257 D C 0.706 177.008 176.300 0.004 0.000 1.238 257 D CA -0.116 53.887 54.000 0.004 0.000 0.824 257 D CB -0.101 40.701 40.800 0.004 0.000 1.045 257 D HN 0.415 nan 8.370 nan 0.000 0.500 258 S N 0.410 116.112 115.700 0.004 0.000 2.632 258 S HA 0.108 4.581 4.470 0.005 0.000 0.267 258 S C 1.426 176.028 174.600 0.004 0.000 1.193 258 S CA -0.238 57.964 58.200 0.003 0.000 1.003 258 S CB 1.085 64.287 63.200 0.003 0.000 1.073 258 S HN 0.243 nan 8.310 nan 0.000 0.553 259 E N 0.379 120.581 120.200 0.003 0.000 2.150 259 E HA -0.112 4.241 4.350 0.005 0.000 0.193 259 E C 0.449 177.050 176.600 0.003 0.000 0.985 259 E CA 0.864 57.265 56.400 0.003 0.000 0.814 259 E CB -0.333 29.368 29.700 0.002 0.000 0.752 259 E HN 0.573 nan 8.360 nan 0.000 0.466 260 K N 1.454 121.855 120.400 0.002 0.000 3.016 260 K HA 0.194 4.517 4.320 0.005 0.000 0.226 260 K C 1.028 177.629 176.600 0.001 0.000 1.245 260 K CA -0.281 56.007 56.287 0.001 0.000 1.174 260 K CB 0.512 33.011 32.500 -0.001 0.000 1.572 260 K HN 0.195 nan 8.250 nan 0.000 0.462 261 R N -0.076 120.426 120.500 0.003 0.000 2.091 261 R HA -0.129 4.214 4.340 0.005 0.000 0.238 261 R C 1.855 178.158 176.300 0.005 0.000 1.136 261 R CA 1.588 57.691 56.100 0.005 0.000 0.959 261 R CB -0.470 29.834 30.300 0.007 0.000 0.856 261 R HN 0.206 nan 8.270 nan 0.000 0.437 262 A N 1.670 124.493 122.820 0.005 0.000 1.898 262 A HA -0.138 4.186 4.320 0.005 0.000 0.216 262 A C 2.205 179.788 177.584 -0.002 0.000 1.181 262 A CA 1.503 53.542 52.037 0.004 0.000 0.620 262 A CB -0.435 18.566 19.000 0.002 0.000 0.819 262 A HN 0.406 nan 8.150 nan 0.000 0.442 263 K N -0.271 120.126 120.400 -0.005 0.000 2.057 263 K HA -0.152 4.171 4.320 0.005 0.000 0.206 263 K C 1.897 178.495 176.600 -0.004 0.000 1.050 263 K CA 1.592 57.874 56.287 -0.007 0.000 0.935 263 K CB -0.142 32.353 32.500 -0.008 0.000 0.715 263 K HN 0.615 nan 8.250 nan 0.000 0.439 264 E N -0.248 119.951 120.200 -0.001 0.000 2.107 264 E HA -0.131 4.222 4.350 0.005 0.000 0.191 264 E C 1.911 178.513 176.600 0.003 0.000 0.982 264 E CA 0.762 57.163 56.400 0.001 0.000 0.809 264 E CB 0.011 29.712 29.700 0.002 0.000 0.756 264 E HN 0.378 nan 8.360 nan 0.000 0.459 265 A N 1.050 123.873 122.820 0.004 0.000 1.873 265 A HA -0.130 4.193 4.320 0.005 0.000 0.215 265 A C 2.399 179.987 177.584 0.007 0.000 1.186 265 A CA 1.173 53.214 52.037 0.006 0.000 0.616 265 A CB -0.726 18.279 19.000 0.009 0.000 0.823 265 A HN 0.209 nan 8.150 nan 0.000 0.442 266 V N -0.520 119.397 119.914 0.005 0.000 2.427 266 V HA -0.144 3.979 4.120 0.005 0.000 0.248 266 V C 2.619 178.714 176.094 0.003 0.000 1.051 266 V CA 2.644 64.947 62.300 0.004 0.000 1.048 266 V CB -0.157 31.663 31.823 -0.005 0.000 0.666 266 V HN 0.620 nan 8.190 nan 0.000 0.456 267 S N -0.668 115.033 115.700 0.001 0.000 2.356 267 S HA -0.262 4.212 4.470 0.005 0.000 0.223 267 S C 2.071 176.674 174.600 0.005 0.000 1.032 267 S CA 2.380 60.581 58.200 0.001 0.000 1.005 267 S CB -0.418 62.782 63.200 0.000 0.000 0.867 267 S HN 0.654 nan 8.310 nan 0.000 0.449 268 M N 0.727 120.330 119.600 0.006 0.000 2.117 268 M HA -0.059 4.425 4.480 0.005 0.000 0.262 268 M C 2.112 178.418 176.300 0.009 0.000 1.065 268 M CA 1.642 56.947 55.300 0.007 0.000 1.114 268 M CB -0.458 32.146 32.600 0.007 0.000 1.361 268 M HN 0.472 nan 8.290 nan 0.000 0.408 269 A N 0.492 123.319 122.820 0.010 0.000 1.877 269 A HA -0.133 4.190 4.320 0.005 0.000 0.216 269 A C 1.962 179.554 177.584 0.014 0.000 1.186 269 A CA 1.404 53.449 52.037 0.014 0.000 0.620 269 A CB -0.955 18.056 19.000 0.018 0.000 0.822 269 A HN 0.574 nan 8.150 nan 0.000 0.443 270 L N -0.839 120.391 121.223 0.012 0.000 2.141 270 L HA -0.140 4.203 4.340 0.005 0.000 0.209 270 L C 1.425 178.301 176.870 0.010 0.000 1.094 270 L CA 1.332 56.178 54.840 0.011 0.000 0.763 270 L CB -0.358 41.705 42.059 0.007 0.000 0.908 270 L HN 0.433 nan 8.230 nan 0.000 0.437 271 N N -1.324 117.382 118.700 0.010 0.000 2.268 271 N HA 0.001 4.744 4.740 0.005 0.000 0.204 271 N C 0.292 175.809 175.510 0.012 0.000 1.124 271 N CA -0.204 52.852 53.050 0.010 0.000 0.838 271 N CB 0.411 38.903 38.487 0.009 0.000 0.994 271 N HN 0.019 nan 8.380 nan 0.000 0.489 272 S N 1.263 116.970 115.700 0.012 0.000 2.549 272 S HA 0.088 4.561 4.470 0.005 0.000 0.286 272 S C -1.386 173.221 174.600 0.012 0.000 1.314 272 S CA -1.321 56.886 58.200 0.012 0.000 1.062 272 S CB 0.727 63.934 63.200 0.011 0.000 0.865 272 S HN 0.052 nan 8.310 nan 0.000 0.498 273 P HA -0.049 nan 4.420 nan 0.000 0.219 273 P C 1.100 178.403 177.300 0.006 0.000 1.146 273 P CA 0.966 64.075 63.100 0.014 0.000 0.808 273 P CB 0.035 31.748 31.700 0.021 0.000 0.779 274 L N -1.716 119.507 121.223 0.000 0.000 2.275 274 L HA -0.071 4.272 4.340 0.005 0.000 0.215 274 L C 1.305 178.174 176.870 -0.001 0.000 1.119 274 L CA 0.500 55.335 54.840 -0.009 0.000 0.790 274 L CB -0.696 41.356 42.059 -0.011 0.000 0.919 274 L HN -0.028 nan 8.230 nan 0.000 0.443 275 L N 1.269 122.496 121.223 0.007 0.000 2.391 275 L HA 0.014 4.357 4.340 0.005 0.000 0.249 275 L C 0.182 177.059 176.870 0.011 0.000 1.308 275 L CA -0.208 54.639 54.840 0.012 0.000 1.209 275 L CB -0.390 41.678 42.059 0.015 0.000 1.401 275 L HN 0.009 nan 8.230 nan 0.000 0.416 276 D N 1.805 122.209 120.400 0.008 0.000 2.934 276 D HA 0.221 4.864 4.640 0.005 0.000 0.237 276 D C -0.630 175.680 176.300 0.015 0.000 1.158 276 D CA 0.315 54.321 54.000 0.009 0.000 0.971 276 D CB 0.205 41.004 40.800 -0.001 0.000 1.123 276 D HN 0.079 nan 8.370 nan 0.000 0.467 277 V N 0.900 120.825 119.914 0.018 0.000 3.225 277 V HA 0.179 4.302 4.120 0.005 0.000 0.293 277 V C -1.522 174.584 176.094 0.020 0.000 1.405 277 V CA -1.078 61.236 62.300 0.023 0.000 1.038 277 V CB 2.339 34.179 31.823 0.029 0.000 1.123 277 V HN 0.020 nan 8.190 nan 0.000 0.447 278 D N 3.452 123.863 120.400 0.019 0.000 2.342 278 D HA 0.186 4.830 4.640 0.005 0.000 0.260 278 D C 1.394 177.703 176.300 0.016 0.000 1.278 278 D CA 0.247 54.257 54.000 0.016 0.000 0.910 278 D CB 0.664 41.473 40.800 0.015 0.000 1.079 278 D HN 0.594 nan 8.370 nan 0.000 0.496 279 I N 0.157 120.736 120.570 0.015 0.000 3.334 279 I HA -0.026 4.147 4.170 0.005 0.000 0.282 279 I C 0.665 176.789 176.117 0.012 0.000 1.313 279 I CA 0.280 61.589 61.300 0.015 0.000 1.396 279 I CB 0.065 38.074 38.000 0.014 0.000 1.054 279 I HN 0.072 nan 8.210 nan 0.000 0.495 280 D N 2.356 122.762 120.400 0.010 0.000 2.269 280 D HA -0.044 4.599 4.640 0.005 0.000 0.208 280 D C 2.194 178.499 176.300 0.008 0.000 0.963 280 D CA 1.340 55.345 54.000 0.008 0.000 0.864 280 D CB 0.040 40.844 40.800 0.007 0.000 0.936 280 D HN 0.588 nan 8.370 nan 0.000 0.505 281 G N 0.242 109.048 108.800 0.010 0.000 2.920 281 G HA2 0.230 4.193 3.960 0.005 0.000 0.208 281 G HA3 0.230 4.193 3.960 0.005 0.000 0.208 281 G C 0.623 175.529 174.900 0.010 0.000 1.159 281 G CA 0.178 45.283 45.100 0.009 0.000 0.784 281 G HN 0.290 nan 8.290 nan 0.000 0.535 282 A N 0.329 123.156 122.820 0.012 0.000 2.425 282 A HA 0.513 4.836 4.320 0.005 0.000 0.249 282 A C 1.425 179.015 177.584 0.010 0.000 1.084 282 A CA 0.661 52.706 52.037 0.014 0.000 0.781 282 A CB 0.468 19.478 19.000 0.017 0.000 1.019 282 A HN 0.398 nan 8.150 nan 0.000 0.490 283 T N -0.638 113.922 114.554 0.010 0.000 3.010 283 T HA 0.521 4.874 4.350 0.005 0.000 0.257 283 T C 0.629 175.334 174.700 0.010 0.000 1.020 283 T CA 0.466 62.570 62.100 0.007 0.000 0.938 283 T CB 0.117 68.986 68.868 0.002 0.000 1.049 283 T HN 1.554 nan 8.240 nan 0.000 0.522 284 G N -0.085 108.724 108.800 0.015 0.000 2.623 284 G HA2 0.709 4.673 3.960 0.005 0.000 0.290 284 G HA3 0.709 4.673 3.960 0.005 0.000 0.290 284 G C -2.003 172.914 174.900 0.030 0.000 1.437 284 G CA -0.441 44.671 45.100 0.020 0.000 0.798 284 G HN 0.695 nan 8.290 nan 0.000 0.488 285 A N -0.444 122.400 122.820 0.040 0.000 2.566 285 A HA 0.754 5.077 4.320 0.005 0.000 0.297 285 A C -1.764 175.863 177.584 0.072 0.000 1.059 285 A CA -0.520 51.549 52.037 0.053 0.000 0.691 285 A CB 1.476 20.507 19.000 0.051 0.000 1.282 285 A HN 0.923 nan 8.150 nan 0.000 0.401 286 L N 1.879 123.151 121.223 0.081 0.000 2.322 286 L HA 0.685 5.028 4.340 0.005 0.000 0.281 286 L C -0.568 176.378 176.870 0.126 0.000 1.014 286 L CA -0.038 54.864 54.840 0.103 0.000 0.815 286 L CB 1.626 43.743 42.059 0.096 0.000 1.247 286 L HN 0.593 nan 8.230 nan 0.000 0.421 287 I N 2.019 122.689 120.570 0.166 0.000 2.418 287 I HA 0.311 4.484 4.170 0.005 0.000 0.287 287 I C -0.721 175.544 176.117 0.246 0.000 1.008 287 I CA -0.477 60.939 61.300 0.193 0.000 1.104 287 I CB 1.559 39.675 38.000 0.195 0.000 1.264 287 I HN 0.621 nan 8.210 nan 0.000 0.438 288 H N 5.899 125.039 119.070 0.117 0.000 2.595 288 H HA 0.533 5.092 4.556 0.005 0.000 0.313 288 H C -1.241 174.146 175.328 0.098 0.000 1.023 288 H CA -0.781 55.330 56.048 0.105 0.000 1.218 288 H CB 1.272 31.075 29.762 0.068 0.000 1.403 288 H HN 0.333 nan 8.280 nan 0.000 0.477 289 V N 7.245 127.401 119.914 0.403 0.000 2.432 289 V HA 0.223 4.346 4.120 0.005 0.000 0.275 289 V C 0.055 176.283 176.094 0.224 0.000 1.043 289 V CA -0.152 62.294 62.300 0.244 0.000 0.925 289 V CB 1.037 32.991 31.823 0.219 0.000 0.985 289 V HN 0.808 nan 8.190 nan 0.000 0.466 290 M N 3.881 123.524 119.600 0.072 0.000 2.465 290 M HA 0.816 5.300 4.480 0.005 0.000 0.316 290 M C 0.251 176.565 176.300 0.023 0.000 1.121 290 M CA -0.105 55.204 55.300 0.015 0.000 0.934 290 M CB 2.475 35.004 32.600 -0.118 0.000 1.692 290 M HN 0.813 nan 8.290 nan 0.000 0.444 291 G N 1.777 110.595 108.800 0.031 0.000 2.663 291 G HA2 0.763 4.726 3.960 0.005 0.000 0.299 291 G HA3 0.763 4.726 3.960 0.005 0.000 0.299 291 G C -3.495 171.419 174.900 0.022 0.000 1.372 291 G CA -1.026 44.090 45.100 0.026 0.000 0.781 291 G HN 0.332 nan 8.290 nan 0.000 0.491 292 P HA 0.318 nan 4.420 nan 0.000 0.297 292 P C 0.330 177.643 177.300 0.022 0.000 1.303 292 P CA -0.257 62.852 63.100 0.017 0.000 0.753 292 P CB 0.897 32.605 31.700 0.013 0.000 1.281 293 E N -0.099 120.112 120.200 0.018 0.000 2.265 293 E HA -0.170 4.183 4.350 0.005 0.000 0.196 293 E C 0.892 177.505 176.600 0.022 0.000 0.996 293 E CA 1.331 57.743 56.400 0.020 0.000 0.832 293 E CB -0.719 28.991 29.700 0.015 0.000 0.756 293 E HN 0.510 nan 8.360 nan 0.000 0.491 294 D N -0.157 120.255 120.400 0.021 0.000 2.325 294 D HA -0.025 4.619 4.640 0.005 0.000 0.225 294 D C 0.256 176.573 176.300 0.027 0.000 1.096 294 D CA -0.369 53.644 54.000 0.022 0.000 0.844 294 D CB -0.370 40.440 40.800 0.017 0.000 0.925 294 D HN 0.076 nan 8.370 nan 0.000 0.513 295 L N 2.178 123.421 121.223 0.033 0.000 2.499 295 L HA 0.241 4.584 4.340 0.005 0.000 0.273 295 L C 0.238 177.137 176.870 0.049 0.000 1.195 295 L CA 0.390 55.256 54.840 0.043 0.000 0.882 295 L CB 0.629 42.721 42.059 0.054 0.000 1.133 295 L HN 0.172 nan 8.230 nan 0.000 0.483 296 T N 1.972 116.556 114.554 0.050 0.000 2.940 296 T HA 0.330 4.683 4.350 0.005 0.000 0.288 296 T C 0.838 175.582 174.700 0.074 0.000 1.033 296 T CA -0.649 61.483 62.100 0.053 0.000 1.033 296 T CB 1.208 70.098 68.868 0.038 0.000 1.079 296 T HN 0.623 nan 8.240 nan 0.000 0.496 297 L N 0.888 122.162 121.223 0.085 0.000 2.083 297 L HA 0.041 4.384 4.340 0.005 0.000 0.209 297 L C 2.327 179.238 176.870 0.069 0.000 1.083 297 L CA 1.909 56.821 54.840 0.120 0.000 0.752 297 L CB -0.994 41.142 42.059 0.128 0.000 0.899 297 L HN 0.818 nan 8.230 nan 0.000 0.433 298 E N -0.055 120.168 120.200 0.038 0.000 2.077 298 E HA -0.218 4.135 4.350 0.005 0.000 0.193 298 E C 2.126 178.720 176.600 -0.010 0.000 0.989 298 E CA 1.621 58.025 56.400 0.007 0.000 0.800 298 E CB -0.174 29.531 29.700 0.008 0.000 0.746 298 E HN 0.593 nan 8.360 nan 0.000 0.452 299 E N 0.060 120.266 120.200 0.009 0.000 2.051 299 E HA -0.179 4.174 4.350 0.005 0.000 0.192 299 E C 2.081 178.676 176.600 -0.008 0.000 0.991 299 E CA 0.971 57.373 56.400 0.005 0.000 0.799 299 E CB -0.176 29.538 29.700 0.023 0.000 0.748 299 E HN 0.282 nan 8.360 nan 0.000 0.449 300 A N 1.431 124.263 122.820 0.020 0.000 1.902 300 A HA -0.204 4.120 4.320 0.005 0.000 0.217 300 A C 2.065 179.521 177.584 -0.214 0.000 1.181 300 A CA 1.377 53.421 52.037 0.011 0.000 0.623 300 A CB -0.422 18.707 19.000 0.216 0.000 0.818 300 A HN 0.078 nan 8.150 nan 0.000 0.443 301 R N -0.747 119.607 120.500 -0.244 0.000 2.096 301 R HA -0.155 4.188 4.340 0.005 0.000 0.235 301 R C 2.287 178.441 176.300 -0.243 0.000 1.127 301 R CA 1.501 57.391 56.100 -0.350 0.000 0.968 301 R CB -0.276 29.902 30.300 -0.203 0.000 0.861 301 R HN 0.792 nan 8.270 nan 0.000 0.440 302 E N 0.415 120.530 120.200 -0.141 0.000 2.077 302 E HA -0.172 4.181 4.350 0.005 0.000 0.193 302 E C 1.850 178.389 176.600 -0.102 0.000 0.989 302 E CA 1.302 57.643 56.400 -0.098 0.000 0.800 302 E CB 0.178 29.844 29.700 -0.056 0.000 0.746 302 E HN 0.099 nan 8.360 nan 0.000 0.452 303 V N 0.486 120.339 119.914 -0.102 0.000 2.261 303 V HA -0.259 3.864 4.120 0.005 0.000 0.246 303 V C 2.431 178.456 176.094 -0.116 0.000 1.047 303 V CA 1.595 63.848 62.300 -0.078 0.000 1.015 303 V CB -0.383 31.419 31.823 -0.036 0.000 0.642 303 V HN 0.216 nan 8.190 nan 0.000 0.446 304 V N 0.380 120.160 119.914 -0.224 0.000 2.343 304 V HA -0.243 3.880 4.120 0.005 0.000 0.247 304 V C 2.709 178.684 176.094 -0.197 0.000 1.051 304 V CA 1.956 64.090 62.300 -0.278 0.000 1.036 304 V CB -1.266 30.174 31.823 -0.638 0.000 0.654 304 V HN 0.553 nan 8.190 nan 0.000 0.451 305 A N 0.004 122.710 122.820 -0.190 0.000 1.933 305 A HA -0.221 4.103 4.320 0.005 0.000 0.218 305 A C 2.403 179.939 177.584 -0.081 0.000 1.175 305 A CA 2.507 54.469 52.037 -0.125 0.000 0.628 305 A CB -0.957 17.976 19.000 -0.112 0.000 0.814 305 A HN 0.515 nan 8.150 nan 0.000 0.444 306 T N -0.401 114.109 114.554 -0.073 0.000 2.777 306 T HA -0.102 4.252 4.350 0.005 0.000 0.266 306 T C 1.881 176.560 174.700 -0.036 0.000 1.040 306 T CA 1.532 63.605 62.100 -0.046 0.000 1.141 306 T CB -0.424 68.422 68.868 -0.037 0.000 0.868 306 T HN 0.157 nan 8.240 nan 0.000 0.444 307 V N 1.258 121.148 119.914 -0.040 0.000 2.295 307 V HA -0.161 3.962 4.120 0.005 0.000 0.246 307 V C 2.734 178.815 176.094 -0.022 0.000 1.049 307 V CA 1.926 64.212 62.300 -0.023 0.000 1.024 307 V CB -0.809 31.006 31.823 -0.014 0.000 0.648 307 V HN 0.483 nan 8.190 nan 0.000 0.447 308 S N 0.502 116.180 115.700 -0.037 0.000 2.382 308 S HA -0.196 4.277 4.470 0.005 0.000 0.228 308 S C 2.282 176.869 174.600 -0.022 0.000 1.027 308 S CA 2.040 60.222 58.200 -0.030 0.000 0.991 308 S CB -0.354 62.819 63.200 -0.046 0.000 0.823 308 S HN 0.830 nan 8.310 nan 0.000 0.469 309 S N 0.840 116.524 115.700 -0.026 0.000 2.402 309 S HA -0.019 4.454 4.470 0.005 0.000 0.229 309 S C 1.882 176.474 174.600 -0.013 0.000 1.021 309 S CA 0.993 59.181 58.200 -0.020 0.000 0.974 309 S CB -0.479 62.707 63.200 -0.023 0.000 0.800 309 S HN 0.482 nan 8.310 nan 0.000 0.484 310 R N 1.190 121.683 120.500 -0.012 0.000 2.093 310 R HA 0.327 4.670 4.340 0.005 0.000 0.224 310 R C 0.818 177.116 176.300 -0.002 0.000 1.101 310 R CA 0.592 56.689 56.100 -0.006 0.000 0.979 310 R CB -0.846 29.451 30.300 -0.005 0.000 0.877 310 R HN 0.481 nan 8.270 nan 0.000 0.441 311 L N 0.578 121.800 121.223 -0.002 0.000 2.479 311 L HA 0.130 4.473 4.340 0.005 0.000 0.248 311 L C 0.468 177.339 176.870 0.001 0.000 1.205 311 L CA -0.604 54.237 54.840 0.003 0.000 0.817 311 L CB 0.126 42.188 42.059 0.006 0.000 1.162 311 L HN 0.262 nan 8.230 nan 0.000 0.486 312 D N 1.592 121.994 120.400 0.003 0.000 2.458 312 D HA -0.004 4.639 4.640 0.005 0.000 0.243 312 D C -1.559 174.742 176.300 0.002 0.000 1.146 312 D CA -1.078 52.924 54.000 0.002 0.000 0.877 312 D CB 1.496 42.298 40.800 0.003 0.000 1.176 312 D HN 0.264 nan 8.370 nan 0.000 0.461 313 P HA -0.116 nan 4.420 nan 0.000 0.221 313 P C 0.527 177.828 177.300 0.002 0.000 1.145 313 P CA 0.771 63.871 63.100 -0.000 0.000 0.795 313 P CB 0.383 32.082 31.700 -0.001 0.000 0.775 314 N N -0.250 118.452 118.700 0.003 0.000 2.398 314 N HA 0.084 4.827 4.740 0.005 0.000 0.188 314 N C 0.743 176.257 175.510 0.006 0.000 1.122 314 N CA 0.092 53.144 53.050 0.004 0.000 0.866 314 N CB -0.077 38.411 38.487 0.002 0.000 0.970 314 N HN 0.113 nan 8.380 nan 0.000 0.462 315 A N 0.812 123.637 122.820 0.008 0.000 2.477 315 A HA 0.260 4.584 4.320 0.005 0.000 0.246 315 A C 0.287 177.881 177.584 0.017 0.000 1.078 315 A CA 0.069 52.113 52.037 0.011 0.000 0.770 315 A CB 0.105 19.113 19.000 0.013 0.000 1.011 315 A HN 0.081 nan 8.150 nan 0.000 0.494 316 T N 3.605 118.170 114.554 0.018 0.000 2.723 316 T HA 0.441 4.794 4.350 0.005 0.000 0.297 316 T C -0.067 174.657 174.700 0.040 0.000 0.925 316 T CA 0.472 62.588 62.100 0.026 0.000 1.030 316 T CB -0.348 68.529 68.868 0.015 0.000 0.905 316 T HN 0.403 nan 8.240 nan 0.000 0.502 317 I N 4.732 125.338 120.570 0.060 0.000 2.378 317 I HA 0.413 4.586 4.170 0.005 0.000 0.291 317 I C -0.442 175.764 176.117 0.148 0.000 0.992 317 I CA -0.869 60.484 61.300 0.090 0.000 1.154 317 I CB 1.327 39.372 38.000 0.075 0.000 1.315 317 I HN 0.326 nan 8.210 nan 0.000 0.448 318 I N 6.806 127.464 120.570 0.148 0.000 2.433 318 I HA 0.435 4.608 4.170 0.005 0.000 0.292 318 I C -0.758 175.496 176.117 0.229 0.000 1.001 318 I CA -0.536 60.856 61.300 0.155 0.000 1.119 318 I CB 1.683 39.713 38.000 0.050 0.000 1.289 318 I HN 0.668 nan 8.210 nan 0.000 0.438 319 W N 5.230 126.529 121.300 -0.003 0.000 3.033 319 W HA 0.849 5.512 4.660 0.005 0.000 0.336 319 W C -1.017 175.486 176.519 -0.027 0.000 1.173 319 W CA -1.411 55.931 57.345 -0.004 0.000 1.185 319 W CB 1.467 30.933 29.460 0.010 0.000 1.425 319 W HN 0.619 nan 8.180 nan 0.000 0.536 320 G N 0.090 108.887 108.800 -0.005 0.000 2.695 320 G HA2 0.808 4.771 3.960 0.005 0.000 0.290 320 G HA3 0.808 4.771 3.960 0.005 0.000 0.290 320 G C -2.181 172.751 174.900 0.054 0.000 1.410 320 G CA -0.561 44.400 45.100 -0.232 0.000 0.844 320 G HN 1.018 nan 8.290 nan 0.000 0.478 321 A N 0.153 122.982 122.820 0.014 0.000 2.408 321 A HA 0.906 5.229 4.320 0.005 0.000 0.295 321 A C -0.159 177.496 177.584 0.118 0.000 1.040 321 A CA -0.019 52.121 52.037 0.171 0.000 0.707 321 A CB 1.562 20.709 19.000 0.245 0.000 1.235 321 A HN 1.782 nan 8.150 nan 0.000 0.418 322 T N -0.607 114.069 114.554 0.203 0.000 2.906 322 T HA 0.749 5.102 4.350 0.005 0.000 0.295 322 T C -0.514 174.253 174.700 0.112 0.000 1.075 322 T CA -0.573 61.622 62.100 0.159 0.000 1.005 322 T CB 0.977 69.993 68.868 0.246 0.000 1.136 322 T HN 0.450 nan 8.240 nan 0.000 0.498 323 I N 2.111 122.724 120.570 0.072 0.000 2.342 323 I HA 0.331 4.504 4.170 0.005 0.000 0.291 323 I C -0.259 175.877 176.117 0.032 0.000 1.010 323 I CA -0.419 60.908 61.300 0.046 0.000 1.308 323 I CB 0.985 39.006 38.000 0.035 0.000 1.400 323 I HN 0.649 nan 8.210 nan 0.000 0.488 324 D N 5.953 126.363 120.400 0.016 0.000 2.392 324 D HA 0.087 4.730 4.640 0.005 0.000 0.228 324 D C 1.048 177.349 176.300 0.002 0.000 1.074 324 D CA -0.449 53.551 54.000 0.001 0.000 0.838 324 D CB 1.198 41.987 40.800 -0.019 0.000 1.067 324 D HN 0.667 nan 8.370 nan 0.000 0.511 325 E N 2.387 122.588 120.200 0.002 0.000 2.265 325 E HA -0.195 4.158 4.350 0.005 0.000 0.196 325 E C 0.599 177.199 176.600 -0.000 0.000 0.996 325 E CA 0.885 57.286 56.400 0.003 0.000 0.832 325 E CB -0.229 29.472 29.700 0.002 0.000 0.756 325 E HN 0.436 nan 8.360 nan 0.000 0.491 326 N N 0.540 119.237 118.700 -0.004 0.000 2.396 326 N HA 0.030 4.774 4.740 0.005 0.000 0.180 326 N C -0.013 175.494 175.510 -0.004 0.000 1.028 326 N CA 0.241 53.288 53.050 -0.005 0.000 0.893 326 N CB 0.008 38.489 38.487 -0.009 0.000 0.967 326 N HN 0.113 nan 8.380 nan 0.000 0.440 327 L N 1.134 122.355 121.223 -0.004 0.000 2.319 327 L HA 0.127 4.470 4.340 0.005 0.000 0.280 327 L C 1.065 177.936 176.870 0.002 0.000 1.099 327 L CA -0.228 54.611 54.840 -0.002 0.000 0.828 327 L CB 1.079 43.136 42.059 -0.004 0.000 1.150 327 L HN 0.117 nan 8.230 nan 0.000 0.442 328 E N 1.836 122.037 120.200 0.002 0.000 2.132 328 E HA 0.021 4.375 4.350 0.005 0.000 0.193 328 E C 0.594 177.197 176.600 0.005 0.000 0.951 328 E CA 0.949 57.351 56.400 0.004 0.000 0.843 328 E CB 0.335 30.037 29.700 0.003 0.000 0.807 328 E HN 0.695 nan 8.360 nan 0.000 0.467 329 N N -0.636 118.067 118.700 0.005 0.000 2.118 329 N HA 0.068 4.811 4.740 0.005 0.000 0.226 329 N C -0.848 174.665 175.510 0.006 0.000 1.305 329 N CA 0.038 53.092 53.050 0.006 0.000 0.890 329 N CB 1.496 39.986 38.487 0.005 0.000 1.118 329 N HN -0.155 nan 8.380 nan 0.000 0.511 330 T N 0.887 115.444 114.554 0.005 0.000 2.799 330 T HA 0.385 4.738 4.350 0.005 0.000 0.286 330 T C -0.146 174.557 174.700 0.005 0.000 0.973 330 T CA -0.315 61.787 62.100 0.004 0.000 1.035 330 T CB 2.312 71.180 68.868 0.000 0.000 0.932 330 T HN -0.273 nan 8.240 nan 0.000 0.469 331 V N 4.143 124.062 119.914 0.007 0.000 2.394 331 V HA 0.477 4.600 4.120 0.005 0.000 0.282 331 V C 0.336 176.433 176.094 0.005 0.000 1.031 331 V CA -0.717 61.589 62.300 0.011 0.000 0.881 331 V CB 1.338 33.172 31.823 0.018 0.000 0.982 331 V HN 0.683 nan 8.190 nan 0.000 0.451 332 R N 3.655 124.154 120.500 -0.002 0.000 2.514 332 R HA 0.745 5.088 4.340 0.005 0.000 0.301 332 R C -1.715 174.583 176.300 -0.004 0.000 0.962 332 R CA -0.451 55.642 56.100 -0.012 0.000 0.882 332 R CB 1.931 32.210 30.300 -0.035 0.000 1.143 332 R HN 0.519 nan 8.270 nan 0.000 0.452 333 V N 5.995 125.913 119.914 0.006 0.000 2.409 333 V HA 0.321 4.444 4.120 0.005 0.000 0.291 333 V C -0.753 175.357 176.094 0.026 0.000 1.020 333 V CA -0.875 61.442 62.300 0.029 0.000 0.848 333 V CB 1.488 33.332 31.823 0.035 0.000 0.990 333 V HN 0.607 nan 8.190 nan 0.000 0.430 334 L N 6.569 127.818 121.223 0.043 0.000 2.272 334 L HA 0.698 5.041 4.340 0.005 0.000 0.289 334 L C -0.883 176.039 176.870 0.088 0.000 1.032 334 L CA -0.145 54.726 54.840 0.053 0.000 0.810 334 L CB 1.318 43.404 42.059 0.045 0.000 1.205 334 L HN 0.623 nan 8.230 nan 0.000 0.422 335 L N 6.324 127.587 121.223 0.066 0.000 2.333 335 L HA 0.662 5.005 4.340 0.005 0.000 0.280 335 L C -1.198 175.711 176.870 0.065 0.000 1.004 335 L CA -0.256 54.625 54.840 0.069 0.000 0.820 335 L CB 1.883 43.972 42.059 0.050 0.000 1.247 335 L HN 0.401 nan 8.230 nan 0.000 0.416 336 V N 6.656 126.615 119.914 0.075 0.000 2.350 336 V HA 0.442 4.565 4.120 0.005 0.000 0.285 336 V C -0.135 175.994 176.094 0.059 0.000 1.014 336 V CA -0.559 61.782 62.300 0.069 0.000 0.831 336 V CB 1.331 33.206 31.823 0.087 0.000 1.000 336 V HN 0.508 nan 8.190 nan 0.000 0.433 337 I N 5.006 125.604 120.570 0.048 0.000 2.331 337 I HA 0.434 4.607 4.170 0.005 0.000 0.292 337 I C 0.728 176.867 176.117 0.037 0.000 0.998 337 I CA 0.213 61.536 61.300 0.040 0.000 1.267 337 I CB 1.790 39.810 38.000 0.033 0.000 1.386 337 I HN 0.727 nan 8.210 nan 0.000 0.476 338 T N 0.673 115.246 114.554 0.032 0.000 2.950 338 T HA 0.665 5.018 4.350 0.005 0.000 0.288 338 T C 0.739 175.451 174.700 0.020 0.000 1.035 338 T CA -0.155 61.961 62.100 0.027 0.000 1.028 338 T CB 1.896 70.777 68.868 0.021 0.000 1.109 338 T HN 1.017 nan 8.240 nan 0.000 0.514 339 G N 0.110 108.919 108.800 0.016 0.000 2.198 339 G HA2 -0.235 3.728 3.960 0.005 0.000 0.257 339 G HA3 -0.235 3.728 3.960 0.005 0.000 0.257 339 G C 0.497 175.404 174.900 0.012 0.000 1.042 339 G CA 0.373 45.478 45.100 0.008 0.000 0.791 339 G HN 1.927 nan 8.290 nan 0.000 0.502 340 V N -1.484 118.443 119.914 0.023 0.000 3.633 340 V HA 0.206 4.329 4.120 0.005 0.000 0.283 340 V C 2.191 178.305 176.094 0.034 0.000 1.305 340 V CA 1.303 63.620 62.300 0.029 0.000 1.153 340 V CB 0.488 32.333 31.823 0.037 0.000 0.950 340 V HN 0.623 nan 8.190 nan 0.000 0.432 341 Q N 2.578 122.391 119.800 0.021 0.000 2.291 341 Q HA -0.171 4.172 4.340 0.005 0.000 0.206 341 Q C 1.982 177.975 176.000 -0.013 0.000 0.976 341 Q CA 2.162 57.968 55.803 0.003 0.000 0.875 341 Q CB -0.901 27.808 28.738 -0.048 0.000 0.927 341 Q HN 0.827 nan 8.270 nan 0.000 0.450 342 S N 0.242 115.936 115.700 -0.009 0.000 2.481 342 S HA 0.056 4.530 4.470 0.005 0.000 0.231 342 S C 1.558 176.160 174.600 0.004 0.000 0.996 342 S CA 0.149 58.343 58.200 -0.010 0.000 0.942 342 S CB 0.090 63.284 63.200 -0.010 0.000 0.768 342 S HN 0.252 nan 8.310 nan 0.000 0.520 343 R N 0.398 120.908 120.500 0.017 0.000 2.472 343 R HA 0.462 4.806 4.340 0.005 0.000 0.279 343 R C -0.540 175.785 176.300 0.042 0.000 0.953 343 R CA -0.062 56.053 56.100 0.025 0.000 1.088 343 R CB 0.270 30.584 30.300 0.023 0.000 1.197 343 R HN 0.387 nan 8.270 nan 0.000 0.536 344 I N 0.678 121.283 120.570 0.058 0.000 2.582 344 I HA 0.331 4.504 4.170 0.005 0.000 0.292 344 I C -0.250 175.944 176.117 0.129 0.000 1.066 344 I CA -0.939 60.425 61.300 0.107 0.000 1.053 344 I CB 2.560 40.657 38.000 0.162 0.000 1.241 344 I HN -0.068 nan 8.210 nan 0.000 0.421 345 E N 4.747 125.041 120.200 0.157 0.000 2.187 345 E HA 0.435 4.788 4.350 0.005 0.000 0.268 345 E C -1.499 175.299 176.600 0.331 0.000 0.896 345 E CA -0.606 55.899 56.400 0.176 0.000 0.766 345 E CB 1.516 31.272 29.700 0.094 0.000 1.142 345 E HN 0.181 nan 8.360 nan 0.000 0.408 346 F N 2.914 122.864 119.950 -0.000 0.000 2.444 346 F HA 0.203 4.732 4.527 0.004 0.000 0.360 346 F C 0.929 176.730 175.800 0.003 0.000 1.106 346 F CA -0.366 57.635 58.000 0.001 0.000 1.170 346 F CB 0.949 39.949 39.000 -0.001 0.000 1.113 346 F HN 0.326 nan 8.300 nan 0.000 0.521 347 T N -1.288 113.335 114.554 0.115 0.000 2.926 347 T HA 0.342 4.695 4.350 0.005 0.000 0.289 347 T C 0.627 175.344 174.700 0.027 0.000 1.054 347 T CA -0.848 61.292 62.100 0.067 0.000 1.015 347 T CB 1.740 70.636 68.868 0.046 0.000 1.167 347 T HN 0.299 nan 8.240 nan 0.000 0.526 348 D N 0.906 121.322 120.400 0.026 0.000 2.264 348 D HA -0.008 4.635 4.640 0.005 0.000 0.208 348 D C 1.938 178.239 176.300 0.002 0.000 0.966 348 D CA 1.734 55.742 54.000 0.014 0.000 0.864 348 D CB -0.184 40.628 40.800 0.020 0.000 0.933 348 D HN 0.840 nan 8.370 nan 0.000 0.499 349 T N -3.038 111.517 114.554 0.002 0.000 3.069 349 T HA 0.502 4.855 4.350 0.005 0.000 0.252 349 T C 0.943 175.634 174.700 -0.015 0.000 1.053 349 T CA 0.194 62.294 62.100 -0.000 0.000 0.964 349 T CB 0.976 69.850 68.868 0.009 0.000 1.005 349 T HN 0.220 nan 8.240 nan 0.000 0.532 350 G N 1.236 110.013 108.800 -0.038 0.000 2.298 350 G HA2 0.133 4.096 3.960 0.005 0.000 0.309 350 G HA3 0.133 4.096 3.960 0.005 0.000 0.309 350 G C -1.576 173.274 174.900 -0.084 0.000 1.279 350 G CA -0.972 44.084 45.100 -0.074 0.000 1.042 350 G HN 0.433 nan 8.290 nan 0.000 0.480 351 L N 0.875 122.042 121.223 -0.093 0.000 2.290 351 L HA 0.564 4.907 4.340 0.005 0.000 0.284 351 L C 0.635 177.507 176.870 0.003 0.000 1.078 351 L CA -0.366 54.440 54.840 -0.058 0.000 0.815 351 L CB 1.329 43.344 42.059 -0.073 0.000 1.162 351 L HN 0.546 nan 8.230 nan 0.000 0.435 352 K N 4.034 124.459 120.400 0.042 0.000 2.244 352 K HA 0.422 4.745 4.320 0.005 0.000 0.260 352 K C -0.541 176.090 176.600 0.050 0.000 0.951 352 K CA -0.806 55.506 56.287 0.042 0.000 0.826 352 K CB 1.193 33.720 32.500 0.045 0.000 1.108 352 K HN 0.523 nan 8.250 nan 0.000 0.433 353 R N 3.217 123.739 120.500 0.037 0.000 2.442 353 R HA 0.080 4.423 4.340 0.005 0.000 0.291 353 R C 0.105 176.424 176.300 0.032 0.000 1.069 353 R CA 0.156 56.276 56.100 0.035 0.000 1.022 353 R CB 0.962 31.277 30.300 0.026 0.000 0.976 353 R HN 0.492 nan 8.270 nan 0.000 0.443 354 K N 0.000 120.419 120.400 0.032 0.000 2.780 354 K HA 0.000 4.323 4.320 0.005 0.000 0.191 354 K CA 0.000 56.302 56.287 0.025 0.000 0.838 354 K CB 0.000 32.515 32.500 0.025 0.000 1.064 354 K HN 0.000 nan 8.250 nan 0.000 0.543