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 2biv_1_B DATA FIRST_RESID 27 DATA SEQUENCE SVQRDDFHWE EYLKETGSIS APSECFRQSQ IPPVNDFKVG MKLEARDPRN DATA SEQUENCE ATSVCIATVI GITGARLRLR LDGSDNRNDF WRLVDSPDIQ PVGTCEKEGD DATA SEQUENCE LLQPPLGXXX XXXSWPMFLL KTLNGSEMAS ATLFKKEPPK PPLNNFKVGM DATA SEQUENCE KLEAIDKKNP YLICPATIGD VKGDEVHITF DGWSGAFDYW CKYDSRDIFP DATA SEQUENCE AGWCRLTGDV LQPPGTS 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.608 174.600 0.013 0.000 1.055 27 S CA 0.000 58.205 58.200 0.009 0.000 1.107 27 S CB 0.000 63.204 63.200 0.006 0.000 0.593 28 V N 2.340 122.264 119.914 0.016 0.000 2.555 28 V HA 0.059 4.179 4.120 -0.000 0.000 0.299 28 V C 1.014 177.119 176.094 0.018 0.000 1.012 28 V CA 0.553 62.867 62.300 0.023 0.000 1.180 28 V CB -0.395 31.443 31.823 0.026 0.000 0.887 28 V HN 0.851 nan 8.190 nan 0.000 0.476 29 Q N 4.150 123.963 119.800 0.020 0.000 2.392 29 Q HA 0.088 4.428 4.340 -0.000 0.000 0.262 29 Q C 1.384 177.386 176.000 0.004 0.000 1.003 29 Q CA -0.471 55.339 55.803 0.012 0.000 0.888 29 Q CB 0.625 29.372 28.738 0.014 0.000 1.260 29 Q HN 0.623 nan 8.270 nan 0.000 0.435 30 R N 1.934 122.433 120.500 -0.003 0.000 2.103 30 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 30 R C 0.802 177.089 176.300 -0.021 0.000 1.142 30 R CA 2.568 58.660 56.100 -0.013 0.000 0.960 30 R CB -0.220 30.071 30.300 -0.015 0.000 0.858 30 R HN 0.870 nan 8.270 nan 0.000 0.439 31 D N -1.017 119.372 120.400 -0.018 0.000 2.325 31 D HA -0.004 4.635 4.640 -0.000 0.000 0.225 31 D C -0.538 175.742 176.300 -0.033 0.000 1.096 31 D CA -0.253 53.728 54.000 -0.031 0.000 0.844 31 D CB -0.535 40.249 40.800 -0.026 0.000 0.925 31 D HN 0.189 nan 8.370 nan 0.000 0.513 32 D N 0.080 120.465 120.400 -0.024 0.000 2.450 32 D HA 0.226 4.866 4.640 -0.000 0.000 0.247 32 D C -1.273 174.970 176.300 -0.095 0.000 1.162 32 D CA 0.196 54.163 54.000 -0.055 0.000 0.879 32 D CB 0.176 40.984 40.800 0.013 0.000 1.163 32 D HN 0.086 nan 8.370 nan 0.000 0.472 33 F N 4.010 123.649 119.950 -0.519 0.000 2.588 33 F HA 0.349 4.876 4.527 -0.000 0.000 0.318 33 F C -1.513 173.778 175.800 -0.848 0.000 1.155 33 F CA -0.628 57.031 58.000 -0.569 0.000 0.967 33 F CB 1.442 40.141 39.000 -0.501 0.000 1.236 33 F HN 0.404 nan 8.300 nan 0.000 0.455 34 H N 5.402 123.918 119.070 -0.924 0.000 3.108 34 H HA 0.082 4.637 4.556 -0.000 0.000 0.329 34 H C -0.029 174.887 175.328 -0.686 0.000 0.978 34 H CA -0.832 54.888 56.048 -0.547 0.000 1.413 34 H CB 0.959 30.584 29.762 -0.228 0.000 1.670 34 H HN 0.913 nan 8.280 nan 0.000 0.512 35 W N 2.367 123.425 121.300 -0.403 0.000 2.302 35 W HA -0.241 4.419 4.660 -0.000 0.000 0.320 35 W C 1.890 178.401 176.519 -0.013 0.000 1.241 35 W CA 1.541 58.801 57.345 -0.140 0.000 1.264 35 W CB 0.251 29.772 29.460 0.102 0.000 1.154 35 W HN 0.658 nan 8.180 nan 0.000 0.483 36 E N -0.059 120.299 120.200 0.263 0.000 2.058 36 E HA -0.239 4.110 4.350 -0.000 0.000 0.194 36 E C 1.734 178.402 176.600 0.112 0.000 0.997 36 E CA 1.893 58.393 56.400 0.166 0.000 0.801 36 E CB -0.409 29.352 29.700 0.102 0.000 0.746 36 E HN 0.181 nan 8.360 nan 0.000 0.450 37 E N -0.563 119.678 120.200 0.067 0.000 2.106 37 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 37 E C 1.743 178.378 176.600 0.058 0.000 0.984 37 E CA 0.739 57.162 56.400 0.038 0.000 0.806 37 E CB -0.379 29.332 29.700 0.018 0.000 0.750 37 E HN 0.338 nan 8.360 nan 0.000 0.458 38 Y N 0.847 121.070 120.300 -0.128 0.000 2.181 38 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 38 Y C 1.747 177.681 175.900 0.057 0.000 1.146 38 Y CA 1.331 59.365 58.100 -0.109 0.000 1.164 38 Y CB -0.203 38.057 38.460 -0.334 0.000 0.982 38 Y HN -0.011 nan 8.280 nan 0.000 0.515 39 L N 0.159 121.478 121.223 0.160 0.000 2.083 39 L HA -0.223 4.116 4.340 -0.000 0.000 0.209 39 L C 2.591 179.458 176.870 -0.005 0.000 1.083 39 L CA 1.812 56.706 54.840 0.091 0.000 0.752 39 L CB -0.535 41.639 42.059 0.191 0.000 0.899 39 L HN 0.154 nan 8.230 nan 0.000 0.433 40 K N 0.500 120.906 120.400 0.010 0.000 2.057 40 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 40 K C 2.087 178.663 176.600 -0.040 0.000 1.050 40 K CA 1.484 57.766 56.287 -0.008 0.000 0.935 40 K CB -0.004 32.499 32.500 0.006 0.000 0.715 40 K HN 0.255 nan 8.250 nan 0.000 0.439 41 E N 0.081 120.246 120.200 -0.059 0.000 2.110 41 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 41 E C 1.196 177.721 176.600 -0.125 0.000 0.988 41 E CA 1.718 58.073 56.400 -0.074 0.000 0.804 41 E CB 0.023 29.694 29.700 -0.048 0.000 0.745 41 E HN 0.470 nan 8.360 nan 0.000 0.458 42 T N -2.907 111.514 114.554 -0.223 0.000 3.144 42 T HA 0.258 4.608 4.350 -0.000 0.000 0.249 42 T C 1.175 175.799 174.700 -0.126 0.000 1.089 42 T CA 0.338 62.300 62.100 -0.231 0.000 0.989 42 T CB 0.297 68.900 68.868 -0.441 0.000 0.992 42 T HN 0.278 nan 8.240 nan 0.000 0.540 43 G N 1.014 109.764 108.800 -0.084 0.000 2.395 43 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.300 43 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.300 43 G C -0.013 174.867 174.900 -0.033 0.000 0.998 43 G CA 0.366 45.438 45.100 -0.045 0.000 1.046 43 G HN 0.731 nan 8.290 nan 0.000 0.513 44 S N -1.073 114.610 115.700 -0.027 0.000 2.667 44 S HA 0.836 5.306 4.470 -0.000 0.000 0.292 44 S C 0.196 174.816 174.600 0.034 0.000 1.126 44 S CA -0.324 57.878 58.200 0.003 0.000 0.881 44 S CB 2.040 65.245 63.200 0.008 0.000 1.132 44 S HN 1.070 nan 8.310 nan 0.000 0.492 45 I N -0.672 119.923 120.570 0.043 0.000 2.957 45 I HA 0.821 4.991 4.170 -0.000 0.000 0.310 45 I C -0.244 175.906 176.117 0.054 0.000 1.063 45 I CA -0.833 60.494 61.300 0.045 0.000 1.033 45 I CB 2.148 40.164 38.000 0.027 0.000 1.230 45 I HN 0.623 nan 8.210 nan 0.000 0.447 46 S N 2.697 118.414 115.700 0.028 0.000 2.617 46 S HA 0.796 5.265 4.470 -0.000 0.000 0.283 46 S C 0.095 174.728 174.600 0.055 0.000 1.189 46 S CA -0.644 57.555 58.200 -0.001 0.000 1.036 46 S CB 1.572 64.688 63.200 -0.141 0.000 1.014 46 S HN 1.070 nan 8.310 nan 0.000 0.522 47 A N 2.822 125.728 122.820 0.143 0.000 2.488 47 A HA 0.527 4.847 4.320 -0.000 0.000 0.249 47 A C -2.344 175.350 177.584 0.184 0.000 1.083 47 A CA -1.201 50.942 52.037 0.176 0.000 0.768 47 A CB -0.981 18.218 19.000 0.332 0.000 1.017 47 A HN 0.693 nan 8.150 nan 0.000 0.496 48 P HA 0.101 nan 4.420 nan 0.000 0.267 48 P C 0.816 178.212 177.300 0.161 0.000 1.200 48 P CA 0.023 63.160 63.100 0.060 0.000 0.772 48 P CB 0.696 32.388 31.700 -0.014 0.000 0.855 49 S N 1.479 117.273 115.700 0.157 0.000 2.419 49 S HA -0.189 4.281 4.470 -0.000 0.000 0.235 49 S C 1.415 176.154 174.600 0.231 0.000 1.019 49 S CA 1.570 59.906 58.200 0.228 0.000 0.982 49 S CB -0.699 62.572 63.200 0.119 0.000 0.789 49 S HN 0.688 nan 8.310 nan 0.000 0.490 50 E N 0.413 120.666 120.200 0.088 0.000 2.409 50 E HA -0.056 4.294 4.350 -0.000 0.000 0.198 50 E C 1.556 178.117 176.600 -0.065 0.000 1.024 50 E CA 0.865 57.281 56.400 0.026 0.000 0.861 50 E CB -0.900 28.791 29.700 -0.015 0.000 0.788 50 E HN 0.440 nan 8.360 nan 0.000 0.521 51 C N 0.277 119.449 119.300 -0.213 0.000 2.464 51 C HA 0.146 4.606 4.460 -0.000 0.000 0.278 51 C C 0.416 175.087 174.990 -0.531 0.000 1.375 51 C CA -0.284 58.310 59.018 -0.706 0.000 1.761 51 C CB -1.034 25.687 27.740 -1.698 0.000 1.944 51 C HN 0.280 nan 8.230 nan 0.000 0.509 52 F N 0.118 120.004 119.950 -0.107 0.000 2.399 52 F HA 0.379 4.906 4.527 -0.000 0.000 0.328 52 F C 0.841 176.658 175.800 0.028 0.000 1.084 52 F CA -0.831 57.198 58.000 0.048 0.000 1.053 52 F CB 0.349 39.369 39.000 0.033 0.000 1.209 52 F HN -0.184 nan 8.300 nan 0.000 0.502 53 R N 2.282 122.904 120.500 0.203 0.000 3.657 53 R HA 0.227 4.567 4.340 -0.000 0.000 0.220 53 R C -1.076 175.258 176.300 0.056 0.000 1.548 53 R CA -0.114 56.043 56.100 0.095 0.000 1.465 53 R CB -0.390 29.919 30.300 0.016 0.000 1.330 53 R HN 0.565 nan 8.270 nan 0.000 0.707 54 Q N 0.489 120.347 119.800 0.095 0.000 2.379 54 Q HA 0.264 4.603 4.340 -0.000 0.000 0.278 54 Q C -0.951 175.159 176.000 0.183 0.000 1.068 54 Q CA -0.710 55.123 55.803 0.051 0.000 0.816 54 Q CB 2.445 31.080 28.738 -0.173 0.000 1.387 54 Q HN 0.305 nan 8.270 nan 0.000 0.413 55 S N 1.479 117.342 115.700 0.272 0.000 2.548 55 S HA 0.084 4.554 4.470 -0.000 0.000 0.277 55 S C 1.167 175.933 174.600 0.277 0.000 1.315 55 S CA -0.186 58.163 58.200 0.247 0.000 1.050 55 S CB 0.763 64.100 63.200 0.227 0.000 0.918 55 S HN 0.434 nan 8.310 nan 0.000 0.497 56 Q N 1.218 121.126 119.800 0.180 0.000 2.297 56 Q HA 0.084 4.424 4.340 -0.000 0.000 0.204 56 Q C -0.140 175.921 176.000 0.101 0.000 0.962 56 Q CA 0.863 56.753 55.803 0.145 0.000 0.879 56 Q CB 0.006 28.804 28.738 0.100 0.000 0.947 56 Q HN 0.630 nan 8.270 nan 0.000 0.462 57 I N 2.194 122.820 120.570 0.092 0.000 2.388 57 I HA 0.241 4.411 4.170 -0.000 0.000 0.281 57 I C -2.284 173.867 176.117 0.056 0.000 1.046 57 I CA -2.236 59.091 61.300 0.045 0.000 1.187 57 I CB 1.210 39.234 38.000 0.041 0.000 1.351 57 I HN -0.178 nan 8.210 nan 0.000 0.472 58 P HA 0.030 nan 4.420 nan 0.000 0.266 58 P C -2.270 175.038 177.300 0.014 0.000 1.193 58 P CA -0.551 62.523 63.100 -0.044 0.000 0.770 58 P CB -0.174 31.241 31.700 -0.477 0.000 0.836 59 P HA 0.023 nan 4.420 nan 0.000 0.271 59 P C -0.595 176.739 177.300 0.057 0.000 1.216 59 P CA -0.066 63.096 63.100 0.103 0.000 0.776 59 P CB 0.458 32.259 31.700 0.168 0.000 0.881 60 V N 0.152 120.094 119.914 0.046 0.000 2.649 60 V HA 0.385 4.505 4.120 -0.000 0.000 0.292 60 V C 0.267 176.399 176.094 0.064 0.000 1.055 60 V CA -0.650 61.667 62.300 0.028 0.000 1.023 60 V CB 0.656 32.487 31.823 0.014 0.000 0.992 60 V HN 0.524 nan 8.190 nan 0.000 0.480 61 N N 2.779 121.518 118.700 0.065 0.000 2.501 61 N HA 0.323 5.063 4.740 -0.000 0.000 0.245 61 N C -0.358 175.214 175.510 0.104 0.000 0.974 61 N CA -0.363 52.764 53.050 0.128 0.000 0.941 61 N CB 1.214 39.767 38.487 0.109 0.000 1.122 61 N HN 0.784 nan 8.380 nan 0.000 0.507 62 D N 2.701 123.147 120.400 0.076 0.000 2.462 62 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 62 D C -0.051 176.218 176.300 -0.051 0.000 1.173 62 D CA -0.068 53.924 54.000 -0.013 0.000 0.831 62 D CB 0.140 40.894 40.800 -0.077 0.000 1.001 62 D HN 0.374 nan 8.370 nan 0.000 0.499 63 F N 1.370 121.270 119.950 -0.084 0.000 2.440 63 F HA 0.190 4.717 4.527 -0.000 0.000 0.323 63 F C 1.290 177.053 175.800 -0.062 0.000 1.192 63 F CA 0.121 58.063 58.000 -0.096 0.000 1.252 63 F CB 0.720 39.641 39.000 -0.132 0.000 1.214 63 F HN -0.464 nan 8.300 nan 0.000 0.578 64 K N 0.588 121.075 120.400 0.144 0.000 2.426 64 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 64 K C -1.196 175.439 176.600 0.057 0.000 0.941 64 K CA -0.902 55.426 56.287 0.068 0.000 0.808 64 K CB 2.123 34.637 32.500 0.024 0.000 1.265 64 K HN 0.252 nan 8.250 nan 0.000 0.432 65 V N 1.445 121.373 119.914 0.024 0.000 2.694 65 V HA 0.146 4.266 4.120 -0.000 0.000 0.306 65 V C 1.521 177.615 176.094 0.001 0.000 1.054 65 V CA 2.038 64.338 62.300 -0.001 0.000 1.161 65 V CB 0.288 32.103 31.823 -0.013 0.000 0.916 65 V HN 1.087 nan 8.190 nan 0.000 0.490 66 G N 3.840 112.636 108.800 -0.007 0.000 2.232 66 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 66 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 66 G C 0.228 175.135 174.900 0.011 0.000 0.996 66 G CA 0.066 45.163 45.100 -0.005 0.000 0.626 66 G HN 0.532 nan 8.290 nan 0.000 0.509 67 M N 1.204 120.827 119.600 0.039 0.000 2.248 67 M HA 0.316 4.795 4.480 -0.000 0.000 0.337 67 M C 0.430 176.779 176.300 0.081 0.000 1.121 67 M CA 0.389 55.731 55.300 0.071 0.000 1.155 67 M CB 0.508 33.188 32.600 0.132 0.000 1.514 67 M HN -0.047 nan 8.290 nan 0.000 0.452 68 K N 3.210 123.663 120.400 0.088 0.000 2.123 68 K HA 0.772 5.092 4.320 -0.000 0.000 0.259 68 K C -0.833 175.871 176.600 0.174 0.000 0.960 68 K CA -0.574 55.769 56.287 0.093 0.000 0.872 68 K CB 1.535 34.064 32.500 0.049 0.000 1.079 68 K HN 0.526 nan 8.250 nan 0.000 0.440 69 L N -1.945 119.389 121.223 0.184 0.000 2.801 69 L HA 0.554 4.894 4.340 -0.000 0.000 0.264 69 L C -0.893 176.094 176.870 0.194 0.000 1.086 69 L CA -0.834 54.169 54.840 0.273 0.000 0.920 69 L CB 0.891 43.221 42.059 0.451 0.000 1.529 69 L HN 0.470 nan 8.230 nan 0.000 0.399 70 E N 0.184 120.497 120.200 0.189 0.000 2.171 70 E HA 0.811 5.161 4.350 -0.000 0.000 0.271 70 E C -1.106 175.599 176.600 0.174 0.000 0.916 70 E CA -0.944 55.545 56.400 0.148 0.000 0.774 70 E CB 2.138 31.891 29.700 0.088 0.000 1.128 70 E HN 0.902 nan 8.360 nan 0.000 0.403 71 A N 3.200 126.131 122.820 0.184 0.000 2.475 71 A HA 0.521 4.841 4.320 -0.000 0.000 0.301 71 A C -0.579 177.091 177.584 0.144 0.000 1.059 71 A CA -0.814 51.351 52.037 0.214 0.000 0.710 71 A CB 1.182 20.397 19.000 0.357 0.000 1.288 71 A HN 0.570 nan 8.150 nan 0.000 0.408 72 R N 1.465 122.025 120.500 0.100 0.000 2.491 72 R HA 0.112 4.451 4.340 -0.000 0.000 0.283 72 R C -0.668 175.595 176.300 -0.062 0.000 1.072 72 R CA -0.433 55.680 56.100 0.022 0.000 1.048 72 R CB 0.584 30.892 30.300 0.012 0.000 0.983 72 R HN 0.752 nan 8.270 nan 0.000 0.450 73 D N 4.160 124.511 120.400 -0.081 0.000 2.412 73 D HA -0.005 4.635 4.640 -0.000 0.000 0.257 73 D C -1.561 174.601 176.300 -0.230 0.000 1.217 73 D CA -1.659 52.247 54.000 -0.157 0.000 0.897 73 D CB 1.233 41.969 40.800 -0.107 0.000 1.132 73 D HN 0.226 nan 8.370 nan 0.000 0.493 74 P HA -0.091 nan 4.420 nan 0.000 0.220 74 P C 0.761 177.939 177.300 -0.203 0.000 1.144 74 P CA 1.090 63.971 63.100 -0.365 0.000 0.800 74 P CB 0.268 31.629 31.700 -0.565 0.000 0.772 75 R N -2.585 117.812 120.500 -0.172 0.000 2.334 75 R HA 0.183 4.523 4.340 -0.000 0.000 0.212 75 R C 0.402 176.645 176.300 -0.095 0.000 0.897 75 R CA 0.107 56.138 56.100 -0.115 0.000 1.056 75 R CB 0.107 30.346 30.300 -0.102 0.000 1.046 75 R HN 0.040 nan 8.270 nan 0.000 0.513 76 N N 0.172 118.812 118.700 -0.099 0.000 2.732 76 N HA 0.140 4.880 4.740 -0.000 0.000 0.247 76 N C -0.100 175.368 175.510 -0.069 0.000 1.305 76 N CA 0.024 53.028 53.050 -0.078 0.000 0.762 76 N CB 1.410 39.849 38.487 -0.079 0.000 1.361 76 N HN 0.040 nan 8.380 nan 0.000 0.545 77 A N 1.108 123.893 122.820 -0.060 0.000 2.032 77 A HA -0.171 4.149 4.320 -0.000 0.000 0.221 77 A C 1.850 179.415 177.584 -0.031 0.000 1.165 77 A CA 2.372 54.382 52.037 -0.045 0.000 0.645 77 A CB -0.591 18.387 19.000 -0.036 0.000 0.807 77 A HN 0.663 nan 8.150 nan 0.000 0.453 78 T N -3.401 111.133 114.554 -0.033 0.000 3.113 78 T HA 0.204 4.554 4.350 -0.000 0.000 0.256 78 T C 0.650 175.334 174.700 -0.026 0.000 1.131 78 T CA 0.696 62.781 62.100 -0.026 0.000 1.074 78 T CB -0.178 68.674 68.868 -0.027 0.000 0.944 78 T HN 0.173 nan 8.240 nan 0.000 0.516 79 S N 0.721 116.401 115.700 -0.034 0.000 2.501 79 S HA 0.670 5.140 4.470 -0.000 0.000 0.301 79 S C -0.608 173.985 174.600 -0.013 0.000 1.096 79 S CA -0.745 57.436 58.200 -0.033 0.000 1.063 79 S CB 2.018 65.182 63.200 -0.061 0.000 1.042 79 S HN 0.225 nan 8.310 nan 0.000 0.494 80 V N 2.361 122.281 119.914 0.011 0.000 2.459 80 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 80 V C -0.273 175.868 176.094 0.078 0.000 1.029 80 V CA -0.564 61.763 62.300 0.045 0.000 0.874 80 V CB 1.028 32.882 31.823 0.051 0.000 0.985 80 V HN 1.050 nan 8.190 nan 0.000 0.438 81 C N 4.858 124.226 119.300 0.112 0.000 2.779 81 C HA 0.594 5.053 4.460 -0.000 0.000 0.314 81 C C -0.117 175.000 174.990 0.211 0.000 1.231 81 C CA -0.966 58.161 59.018 0.181 0.000 1.652 81 C CB 1.632 29.471 27.740 0.165 0.000 2.198 81 C HN 0.606 nan 8.230 nan 0.000 0.483 82 I N 2.445 123.172 120.570 0.262 0.000 2.556 82 I HA 0.430 4.600 4.170 -0.000 0.000 0.284 82 I C 0.637 176.870 176.117 0.194 0.000 1.114 82 I CA 0.752 62.169 61.300 0.195 0.000 1.418 82 I CB 0.196 38.287 38.000 0.150 0.000 1.394 82 I HN 0.900 nan 8.210 nan 0.000 0.552 83 A N 5.559 128.471 122.820 0.153 0.000 2.469 83 A HA 0.847 5.167 4.320 -0.000 0.000 0.299 83 A C -0.406 177.214 177.584 0.059 0.000 1.098 83 A CA -0.458 51.653 52.037 0.124 0.000 0.737 83 A CB 1.595 20.680 19.000 0.143 0.000 1.312 83 A HN 0.628 nan 8.150 nan 0.000 0.414 84 T N 0.696 115.253 114.554 0.004 0.000 2.863 84 T HA 0.489 4.838 4.350 -0.000 0.000 0.285 84 T C -0.495 174.147 174.700 -0.097 0.000 1.009 84 T CA -0.366 61.720 62.100 -0.024 0.000 0.989 84 T CB 1.456 70.314 68.868 -0.018 0.000 1.004 84 T HN 0.510 nan 8.240 nan 0.000 0.455 85 V N 4.808 124.674 119.914 -0.080 0.000 2.439 85 V HA 0.095 4.215 4.120 -0.000 0.000 0.271 85 V C 0.872 176.889 176.094 -0.129 0.000 1.040 85 V CA -0.061 62.158 62.300 -0.136 0.000 1.002 85 V CB 0.182 31.965 31.823 -0.066 0.000 1.000 85 V HN 0.794 nan 8.190 nan 0.000 0.477 86 I N 3.343 123.794 120.570 -0.198 0.000 3.081 86 I HA 0.315 4.485 4.170 -0.000 0.000 0.274 86 I C 1.121 177.155 176.117 -0.138 0.000 1.178 86 I CA 0.880 62.079 61.300 -0.168 0.000 1.460 86 I CB -0.391 37.473 38.000 -0.227 0.000 1.137 86 I HN 0.712 nan 8.210 nan 0.000 0.443 87 G N 1.242 109.945 108.800 -0.162 0.000 2.677 87 G HA2 0.609 4.569 3.960 -0.000 0.000 0.291 87 G HA3 0.609 4.569 3.960 -0.000 0.000 0.291 87 G C -1.444 173.433 174.900 -0.039 0.000 1.435 87 G CA -0.251 44.805 45.100 -0.072 0.000 0.826 87 G HN -0.149 nan 8.290 nan 0.000 0.491 88 I N 0.778 121.368 120.570 0.034 0.000 2.498 88 I HA 0.631 4.801 4.170 -0.000 0.000 0.290 88 I C -0.530 175.661 176.117 0.123 0.000 1.032 88 I CA -0.593 60.742 61.300 0.059 0.000 1.073 88 I CB 1.733 39.762 38.000 0.049 0.000 1.251 88 I HN 0.494 nan 8.210 nan 0.000 0.426 89 T N 3.956 118.602 114.554 0.154 0.000 3.293 89 T HA 0.575 4.925 4.350 -0.000 0.000 0.320 89 T C 0.288 175.048 174.700 0.100 0.000 0.995 89 T CA 0.574 62.772 62.100 0.163 0.000 1.041 89 T CB 0.785 69.828 68.868 0.291 0.000 1.058 89 T HN 1.182 nan 8.240 nan 0.000 0.453 90 G N 3.982 112.807 108.800 0.042 0.000 2.622 90 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.307 90 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.307 90 G C 1.005 175.919 174.900 0.024 0.000 1.226 90 G CA 0.288 45.383 45.100 -0.009 0.000 0.997 90 G HN 1.771 nan 8.290 nan 0.000 0.551 91 A N 0.330 123.184 122.820 0.057 0.000 2.337 91 A HA 0.556 4.875 4.320 -0.000 0.000 0.227 91 A C 1.240 178.914 177.584 0.149 0.000 1.259 91 A CA 0.830 52.939 52.037 0.120 0.000 0.870 91 A CB -0.040 19.090 19.000 0.216 0.000 0.927 91 A HN 0.549 nan 8.150 nan 0.000 0.497 92 R N -0.745 119.839 120.500 0.140 0.000 2.720 92 R HA 0.748 5.088 4.340 -0.000 0.000 0.272 92 R C -1.226 175.122 176.300 0.080 0.000 0.991 92 R CA -0.587 55.609 56.100 0.160 0.000 1.010 92 R CB 1.333 31.802 30.300 0.283 0.000 1.141 92 R HN 0.227 nan 8.270 nan 0.000 0.494 93 L N 1.646 122.858 121.223 -0.018 0.000 2.362 93 L HA 0.528 4.868 4.340 -0.000 0.000 0.275 93 L C -0.107 176.540 176.870 -0.371 0.000 0.998 93 L CA -0.814 53.900 54.840 -0.210 0.000 0.820 93 L CB 2.018 43.820 42.059 -0.427 0.000 1.270 93 L HN 0.430 nan 8.230 nan 0.000 0.415 94 R N 3.679 123.854 120.500 -0.543 0.000 2.234 94 R HA 0.669 5.009 4.340 -0.000 0.000 0.324 94 R C -1.359 174.462 176.300 -0.798 0.000 1.054 94 R CA -0.320 55.101 56.100 -1.132 0.000 0.912 94 R CB 0.625 30.331 30.300 -0.990 0.000 1.030 94 R HN 0.596 nan 8.270 nan 0.000 0.455 95 L N 3.725 124.357 121.223 -0.985 0.000 2.319 95 L HA 0.649 4.988 4.340 -0.000 0.000 0.267 95 L C -0.214 176.228 176.870 -0.714 0.000 1.011 95 L CA -1.090 53.225 54.840 -0.876 0.000 0.818 95 L CB 2.105 43.453 42.059 -1.185 0.000 1.316 95 L HN 0.594 nan 8.230 nan 0.000 0.432 96 R N 1.620 121.926 120.500 -0.323 0.000 2.564 96 R HA 0.537 4.877 4.340 -0.000 0.000 0.284 96 R C -1.651 174.708 176.300 0.098 0.000 1.031 96 R CA -0.658 55.412 56.100 -0.051 0.000 0.904 96 R CB 1.538 31.800 30.300 -0.063 0.000 1.199 96 R HN 0.575 nan 8.270 nan 0.000 0.443 97 L N 3.737 125.099 121.223 0.231 0.000 2.360 97 L HA 0.198 4.538 4.340 -0.000 0.000 0.276 97 L C -0.244 176.756 176.870 0.216 0.000 1.121 97 L CA -0.337 54.645 54.840 0.237 0.000 0.845 97 L CB 0.761 42.955 42.059 0.225 0.000 1.143 97 L HN 0.570 nan 8.230 nan 0.000 0.452 98 D N 2.488 123.039 120.400 0.252 0.000 2.458 98 D HA 0.323 4.963 4.640 -0.000 0.000 0.243 98 D C 1.025 177.608 176.300 0.472 0.000 1.146 98 D CA 1.351 55.536 54.000 0.309 0.000 0.877 98 D CB 1.119 42.069 40.800 0.251 0.000 1.176 98 D HN 0.785 nan 8.370 nan 0.000 0.461 99 G N 1.206 110.245 108.800 0.398 0.000 2.194 99 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 99 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 99 G C 0.771 175.749 174.900 0.131 0.000 0.987 99 G CA 0.563 45.807 45.100 0.241 0.000 0.635 99 G HN 0.671 nan 8.290 nan 0.000 0.520 100 S N 0.182 115.963 115.700 0.135 0.000 2.666 100 S HA 0.748 5.218 4.470 -0.000 0.000 0.230 100 S C 0.263 174.898 174.600 0.059 0.000 1.146 100 S CA 0.722 58.967 58.200 0.076 0.000 1.162 100 S CB 0.832 64.079 63.200 0.079 0.000 1.085 100 S HN 0.872 nan 8.310 nan 0.000 0.514 101 D N -0.736 119.693 120.400 0.049 0.000 2.758 101 D HA 0.390 5.030 4.640 -0.000 0.000 0.262 101 D C -0.513 175.808 176.300 0.035 0.000 1.113 101 D CA -0.885 53.136 54.000 0.036 0.000 1.114 101 D CB -0.035 40.778 40.800 0.022 0.000 1.363 101 D HN 0.319 nan 8.370 nan 0.000 0.617 102 N N -0.986 117.727 118.700 0.022 0.000 2.251 102 N HA 0.141 4.881 4.740 -0.000 0.000 0.217 102 N C 0.083 175.601 175.510 0.014 0.000 1.124 102 N CA 0.030 53.087 53.050 0.012 0.000 0.843 102 N CB 0.631 39.120 38.487 0.005 0.000 1.024 102 N HN 0.330 nan 8.380 nan 0.000 0.501 103 R N -0.068 120.446 120.500 0.024 0.000 2.543 103 R HA 0.291 4.631 4.340 -0.000 0.000 0.323 103 R C 0.037 176.365 176.300 0.046 0.000 1.002 103 R CA -0.132 55.986 56.100 0.029 0.000 1.106 103 R CB 0.388 30.700 30.300 0.020 0.000 1.280 103 R HN 0.021 nan 8.270 nan 0.000 0.549 104 N N 1.376 120.111 118.700 0.058 0.000 2.433 104 N HA 0.067 4.807 4.740 -0.000 0.000 0.270 104 N C -1.006 174.599 175.510 0.158 0.000 1.354 104 N CA -0.057 53.046 53.050 0.087 0.000 0.889 104 N CB 0.957 39.480 38.487 0.060 0.000 1.285 104 N HN 0.081 nan 8.380 nan 0.000 0.503 105 D N 1.201 121.659 120.400 0.096 0.000 2.399 105 D HA 0.167 4.807 4.640 -0.000 0.000 0.241 105 D C 0.212 176.580 176.300 0.113 0.000 1.133 105 D CA 0.570 54.565 54.000 -0.009 0.000 0.890 105 D CB 0.526 41.165 40.800 -0.269 0.000 1.201 105 D HN 0.172 nan 8.370 nan 0.000 0.432 106 F N -1.368 118.454 119.950 -0.212 0.000 2.629 106 F HA 0.648 5.175 4.527 -0.000 0.000 0.316 106 F C -1.111 174.620 175.800 -0.115 0.000 1.081 106 F CA -1.543 56.459 58.000 0.005 0.000 0.954 106 F CB 1.083 40.114 39.000 0.052 0.000 1.337 106 F HN 0.190 nan 8.300 nan 0.000 0.474 107 W N 2.255 123.624 121.300 0.115 0.000 2.573 107 W HA 0.635 5.295 4.660 -0.000 0.000 0.326 107 W C -0.526 176.047 176.519 0.090 0.000 1.049 107 W CA -0.706 56.653 57.345 0.023 0.000 1.220 107 W CB 2.223 31.728 29.460 0.074 0.000 1.373 107 W HN 0.373 nan 8.180 nan 0.000 0.507 108 R N 2.734 123.344 120.500 0.184 0.000 2.673 108 R HA 0.488 4.828 4.340 -0.000 0.000 0.281 108 R C -0.576 175.793 176.300 0.115 0.000 0.991 108 R CA -1.219 54.980 56.100 0.165 0.000 0.896 108 R CB 2.123 32.498 30.300 0.124 0.000 1.201 108 R HN 0.483 nan 8.270 nan 0.000 0.457 109 L N 1.622 122.943 121.223 0.163 0.000 2.436 109 L HA 0.121 4.461 4.340 -0.000 0.000 0.265 109 L C 2.008 178.933 176.870 0.092 0.000 1.168 109 L CA -0.312 54.631 54.840 0.172 0.000 0.815 109 L CB 0.832 43.041 42.059 0.250 0.000 1.109 109 L HN 0.521 nan 8.230 nan 0.000 0.462 110 V N -1.867 118.092 119.914 0.075 0.000 3.078 110 V HA -0.125 3.995 4.120 -0.000 0.000 0.265 110 V C 0.875 177.068 176.094 0.165 0.000 1.122 110 V CA 1.431 63.760 62.300 0.048 0.000 1.141 110 V CB -0.872 31.031 31.823 0.133 0.000 0.735 110 V HN 0.988 nan 8.190 nan 0.000 0.498 111 D N -0.109 120.402 120.400 0.186 0.000 2.559 111 D HA 0.202 4.842 4.640 -0.000 0.000 0.234 111 D C 0.628 177.032 176.300 0.174 0.000 1.226 111 D CA 0.144 54.261 54.000 0.196 0.000 0.830 111 D CB 0.138 41.055 40.800 0.194 0.000 1.028 111 D HN 0.404 nan 8.370 nan 0.000 0.492 112 S N 1.439 117.241 115.700 0.170 0.000 2.537 112 S HA 0.294 4.764 4.470 -0.000 0.000 0.275 112 S C -1.409 173.283 174.600 0.155 0.000 1.272 112 S CA -1.220 57.068 58.200 0.146 0.000 1.050 112 S CB 1.310 64.596 63.200 0.144 0.000 0.961 112 S HN -0.023 nan 8.310 nan 0.000 0.496 113 P HA 0.042 nan 4.420 nan 0.000 0.237 113 P C 0.116 177.479 177.300 0.104 0.000 1.178 113 P CA 0.515 63.677 63.100 0.104 0.000 0.766 113 P CB 0.105 31.847 31.700 0.070 0.000 0.876 114 D N 0.554 121.026 120.400 0.119 0.000 2.363 114 D HA 0.052 4.692 4.640 -0.000 0.000 0.220 114 D C 1.231 177.630 176.300 0.164 0.000 0.994 114 D CA 0.550 54.625 54.000 0.124 0.000 0.890 114 D CB 0.190 41.070 40.800 0.133 0.000 0.906 114 D HN 0.412 nan 8.370 nan 0.000 0.530 115 I N -1.506 119.184 120.570 0.200 0.000 2.785 115 I HA 0.506 4.676 4.170 -0.000 0.000 0.302 115 I C -1.042 175.231 176.117 0.259 0.000 1.069 115 I CA -0.958 60.505 61.300 0.273 0.000 1.045 115 I CB 2.238 40.438 38.000 0.333 0.000 1.236 115 I HN -0.268 nan 8.210 nan 0.000 0.429 116 Q N 3.311 123.188 119.800 0.128 0.000 2.522 116 Q HA 0.585 4.925 4.340 -0.000 0.000 0.285 116 Q C -3.144 172.507 176.000 -0.582 0.000 0.982 116 Q CA -1.974 53.603 55.803 -0.376 0.000 0.805 116 Q CB 2.264 30.896 28.738 -0.177 0.000 1.457 116 Q HN 0.409 nan 8.270 nan 0.000 0.394 117 P HA 0.022 nan 4.420 nan 0.000 0.272 117 P C 0.009 177.235 177.300 -0.124 0.000 1.223 117 P CA -0.230 62.604 63.100 -0.443 0.000 0.784 117 P CB 0.751 32.205 31.700 -0.411 0.000 0.923 118 V N 2.154 122.074 119.914 0.010 0.000 2.694 118 V HA 0.207 4.327 4.120 -0.000 0.000 0.306 118 V C 1.843 177.932 176.094 -0.008 0.000 1.054 118 V CA 2.167 64.479 62.300 0.021 0.000 1.161 118 V CB -0.478 31.370 31.823 0.041 0.000 0.916 118 V HN 1.100 nan 8.190 nan 0.000 0.490 119 G N 3.564 112.362 108.800 -0.003 0.000 2.232 119 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.226 119 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.226 119 G C 0.776 175.666 174.900 -0.017 0.000 0.996 119 G CA 0.399 45.494 45.100 -0.008 0.000 0.626 119 G HN 0.679 nan 8.290 nan 0.000 0.509 120 T N 0.181 114.714 114.554 -0.035 0.000 2.701 120 T HA -0.147 4.203 4.350 -0.000 0.000 0.263 120 T C 2.434 177.125 174.700 -0.015 0.000 1.040 120 T CA 2.079 64.154 62.100 -0.042 0.000 1.147 120 T CB -0.722 68.099 68.868 -0.078 0.000 0.865 120 T HN 0.819 nan 8.240 nan 0.000 0.426 121 C N 1.600 120.901 119.300 0.001 0.000 2.385 121 C HA -0.143 4.317 4.460 -0.000 0.000 0.275 121 C C 2.696 177.696 174.990 0.017 0.000 1.207 121 C CA 1.416 60.444 59.018 0.016 0.000 1.760 121 C CB -1.107 26.655 27.740 0.037 0.000 2.051 121 C HN 0.636 nan 8.230 nan 0.000 0.467 122 E N -0.036 120.175 120.200 0.019 0.000 2.072 122 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 122 E C 2.272 178.878 176.600 0.009 0.000 0.985 122 E CA 1.167 57.578 56.400 0.018 0.000 0.801 122 E CB -0.200 29.512 29.700 0.020 0.000 0.750 122 E HN 0.659 nan 8.360 nan 0.000 0.452 123 K N 0.796 121.197 120.400 0.002 0.000 2.152 123 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 123 K C 1.177 177.777 176.600 0.000 0.000 1.048 123 K CA 1.458 57.744 56.287 -0.002 0.000 0.933 123 K CB 0.062 32.557 32.500 -0.009 0.000 0.721 123 K HN 0.079 nan 8.250 nan 0.000 0.447 124 E N -0.827 119.374 120.200 0.001 0.000 2.445 124 E HA 0.045 4.394 4.350 -0.000 0.000 0.189 124 E C 0.394 176.997 176.600 0.006 0.000 1.069 124 E CA 0.288 56.690 56.400 0.002 0.000 0.871 124 E CB 0.317 30.018 29.700 0.001 0.000 0.991 124 E HN 0.579 nan 8.360 nan 0.000 0.481 125 G N 1.832 110.637 108.800 0.008 0.000 2.160 125 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.251 125 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.251 125 G C -0.222 174.686 174.900 0.013 0.000 1.008 125 G CA 0.408 45.514 45.100 0.010 0.000 0.724 125 G HN 0.257 nan 8.290 nan 0.000 0.514 126 D N -0.895 119.514 120.400 0.016 0.000 2.621 126 D HA 0.741 5.381 4.640 -0.000 0.000 0.255 126 D C 0.417 176.736 176.300 0.031 0.000 1.122 126 D CA -0.462 53.550 54.000 0.019 0.000 1.096 126 D CB 1.356 42.166 40.800 0.016 0.000 1.282 126 D HN 0.145 nan 8.370 nan 0.000 0.619 127 L N 0.813 122.058 121.223 0.037 0.000 2.386 127 L HA 0.377 4.717 4.340 -0.000 0.000 0.271 127 L C -0.252 176.665 176.870 0.077 0.000 0.993 127 L CA -0.841 54.036 54.840 0.062 0.000 0.819 127 L CB 1.997 44.093 42.059 0.061 0.000 1.294 127 L HN 0.107 nan 8.230 nan 0.000 0.414 128 L N 3.696 124.997 121.223 0.130 0.000 2.490 128 L HA 0.103 4.443 4.340 -0.000 0.000 0.274 128 L C 0.065 177.030 176.870 0.159 0.000 1.201 128 L CA -0.049 54.898 54.840 0.178 0.000 0.869 128 L CB 0.226 42.445 42.059 0.266 0.000 1.123 128 L HN 0.528 nan 8.230 nan 0.000 0.484 129 Q N 4.438 124.255 119.800 0.029 0.000 2.248 129 Q HA 0.507 4.847 4.340 -0.000 0.000 0.263 129 Q C -2.325 173.384 176.000 -0.486 0.000 1.007 129 Q CA -2.008 53.656 55.803 -0.231 0.000 0.877 129 Q CB 1.597 30.232 28.738 -0.172 0.000 1.315 129 Q HN 0.336 nan 8.270 nan 0.000 0.454 130 P HA 0.188 nan 4.420 nan 0.000 0.278 130 P C -2.463 174.520 177.300 -0.527 0.000 1.238 130 P CA -1.409 60.825 63.100 -1.443 0.000 0.794 130 P CB -0.038 30.589 31.700 -1.789 0.000 0.955 131 P HA 0.000 nan 4.420 nan 0.000 0.264 131 P C -0.061 177.154 177.300 -0.143 0.000 1.193 131 P CA -0.124 62.914 63.100 -0.105 0.000 0.763 131 P CB 0.346 32.056 31.700 0.018 0.000 0.810 132 L N 4.091 125.240 121.223 -0.124 0.000 2.600 132 L HA 0.453 4.792 4.340 -0.000 0.000 0.278 132 L C 0.634 177.453 176.870 -0.086 0.000 1.139 132 L CA 1.270 56.041 54.840 -0.114 0.000 0.933 132 L CB -1.017 40.981 42.059 -0.102 0.000 1.266 132 L HN 0.787 nan 8.230 nan 0.000 0.471 141 W N 5.514 126.854 121.300 0.067 0.000 2.409 141 W HA 0.063 4.723 4.660 -0.000 0.000 0.299 141 W C -1.795 174.812 176.519 0.147 0.000 1.203 141 W CA 1.188 58.604 57.345 0.118 0.000 1.298 141 W CB -0.888 28.621 29.460 0.082 0.000 1.127 141 W HN 0.585 nan 8.180 nan 0.000 0.528 142 P HA -0.247 nan 4.420 nan 0.000 0.216 142 P C 1.898 179.165 177.300 -0.055 0.000 1.150 142 P CA 2.013 65.131 63.100 0.030 0.000 0.843 142 P CB -0.256 31.489 31.700 0.075 0.000 0.787 143 M N -2.656 116.936 119.600 -0.015 0.000 2.200 143 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 143 M C 2.000 178.253 176.300 -0.077 0.000 1.066 143 M CA 1.353 56.634 55.300 -0.031 0.000 1.127 143 M CB -1.657 30.952 32.600 0.015 0.000 1.379 143 M HN -0.032 nan 8.290 nan 0.000 0.420 144 F N 1.427 121.211 119.950 -0.277 0.000 2.146 144 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 144 F C 1.972 177.504 175.800 -0.446 0.000 1.096 144 F CA 1.347 59.113 58.000 -0.389 0.000 1.275 144 F CB -0.454 38.178 39.000 -0.614 0.000 1.008 144 F HN -0.004 nan 8.300 nan 0.000 0.480 145 L N -0.231 120.616 121.223 -0.627 0.000 2.012 145 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 145 L C 2.569 179.208 176.870 -0.386 0.000 1.073 145 L CA 1.365 55.869 54.840 -0.560 0.000 0.748 145 L CB -0.922 40.930 42.059 -0.346 0.000 0.891 145 L HN 0.217 nan 8.230 nan 0.000 0.431 146 L N -0.095 120.971 121.223 -0.262 0.000 2.012 146 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 146 L C 2.762 179.507 176.870 -0.208 0.000 1.073 146 L CA 1.605 56.338 54.840 -0.180 0.000 0.748 146 L CB -0.564 41.426 42.059 -0.115 0.000 0.891 146 L HN 0.296 nan 8.230 nan 0.000 0.431 147 K N -0.627 119.619 120.400 -0.255 0.000 2.026 147 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 147 K C 2.200 178.614 176.600 -0.310 0.000 1.048 147 K CA 1.960 58.103 56.287 -0.240 0.000 0.929 147 K CB -0.147 32.230 32.500 -0.206 0.000 0.713 147 K HN 0.115 nan 8.250 nan 0.000 0.439 148 T N 0.701 114.938 114.554 -0.530 0.000 2.821 148 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 148 T C 1.713 176.244 174.700 -0.282 0.000 1.046 148 T CA 0.966 62.771 62.100 -0.493 0.000 1.139 148 T CB -0.020 68.356 68.868 -0.818 0.000 0.871 148 T HN 0.211 nan 8.240 nan 0.000 0.454 149 L N 0.903 121.975 121.223 -0.252 0.000 2.395 149 L HA 0.165 4.505 4.340 -0.000 0.000 0.218 149 L C 1.018 177.822 176.870 -0.110 0.000 1.130 149 L CA -0.097 54.655 54.840 -0.147 0.000 0.826 149 L CB -0.437 41.548 42.059 -0.123 0.000 0.941 149 L HN 0.201 nan 8.230 nan 0.000 0.451 150 N N 0.450 119.076 118.700 -0.123 0.000 2.452 150 N HA 0.265 5.005 4.740 -0.000 0.000 0.266 150 N C 0.855 176.322 175.510 -0.072 0.000 1.209 150 N CA 1.219 54.217 53.050 -0.088 0.000 0.929 150 N CB 0.861 39.295 38.487 -0.089 0.000 1.063 150 N HN 0.276 nan 8.380 nan 0.000 0.472 151 G N 1.988 110.757 108.800 -0.052 0.000 3.586 151 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.212 151 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.212 151 G C 0.174 175.053 174.900 -0.035 0.000 1.411 151 G CA 0.151 45.226 45.100 -0.042 0.000 0.898 151 G HN 0.715 nan 8.290 nan 0.000 0.575 152 S N 1.539 117.215 115.700 -0.040 0.000 2.569 152 S HA 0.387 4.857 4.470 -0.000 0.000 0.274 152 S C 0.331 174.920 174.600 -0.018 0.000 1.353 152 S CA 0.372 58.555 58.200 -0.028 0.000 1.023 152 S CB 1.304 64.486 63.200 -0.032 0.000 0.876 152 S HN 0.644 nan 8.310 nan 0.000 0.540 153 E N 1.018 121.213 120.200 -0.007 0.000 2.283 153 E HA 0.232 4.582 4.350 -0.000 0.000 0.278 153 E C -0.830 175.781 176.600 0.018 0.000 1.027 153 E CA -0.272 56.128 56.400 -0.000 0.000 0.843 153 E CB 0.498 30.197 29.700 -0.003 0.000 1.062 153 E HN 0.470 nan 8.360 nan 0.000 0.401 154 M N 2.963 122.576 119.600 0.023 0.000 2.144 154 M HA 0.292 4.772 4.480 -0.000 0.000 0.356 154 M C -0.035 176.306 176.300 0.069 0.000 1.217 154 M CA -0.582 54.751 55.300 0.054 0.000 1.087 154 M CB 1.559 34.185 32.600 0.043 0.000 1.609 154 M HN 0.527 nan 8.290 nan 0.000 0.467 155 A N 3.098 125.995 122.820 0.129 0.000 2.548 155 A HA 0.185 4.505 4.320 -0.000 0.000 0.247 155 A C 0.483 178.163 177.584 0.159 0.000 1.067 155 A CA 0.022 52.112 52.037 0.089 0.000 0.757 155 A CB 0.099 19.204 19.000 0.175 0.000 0.996 155 A HN 0.822 nan 8.150 nan 0.000 0.504 156 S N 2.112 117.828 115.700 0.028 0.000 2.579 156 S HA 0.339 4.808 4.470 -0.000 0.000 0.275 156 S C 1.510 176.226 174.600 0.194 0.000 1.345 156 S CA -0.010 58.228 58.200 0.063 0.000 1.031 156 S CB 0.645 63.838 63.200 -0.011 0.000 0.892 156 S HN 1.519 nan 8.310 nan 0.000 0.529 157 A N 3.075 125.987 122.820 0.154 0.000 2.024 157 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 157 A C 2.292 180.019 177.584 0.238 0.000 1.164 157 A CA 2.191 54.340 52.037 0.187 0.000 0.643 157 A CB -1.670 17.353 19.000 0.039 0.000 0.806 157 A HN 1.135 nan 8.150 nan 0.000 0.451 158 T N -1.696 112.924 114.554 0.110 0.000 2.929 158 T HA -0.036 4.314 4.350 -0.000 0.000 0.271 158 T C 1.646 176.360 174.700 0.022 0.000 1.085 158 T CA 1.348 63.483 62.100 0.059 0.000 1.125 158 T CB -0.514 68.359 68.868 0.007 0.000 0.874 158 T HN 0.364 nan 8.240 nan 0.000 0.494 159 L N -0.984 120.194 121.223 -0.075 0.000 2.240 159 L HA 0.267 4.607 4.340 -0.000 0.000 0.211 159 L C 0.346 177.101 176.870 -0.191 0.000 1.106 159 L CA 0.166 54.779 54.840 -0.378 0.000 0.793 159 L CB -0.399 40.965 42.059 -1.158 0.000 0.927 159 L HN 0.208 nan 8.230 nan 0.000 0.446 160 F N 1.117 121.113 119.950 0.076 0.000 2.427 160 F HA 0.227 4.754 4.527 -0.000 0.000 0.352 160 F C 0.689 176.576 175.800 0.145 0.000 1.100 160 F CA -0.282 57.848 58.000 0.217 0.000 1.191 160 F CB 0.341 39.453 39.000 0.188 0.000 1.128 160 F HN -0.207 nan 8.300 nan 0.000 0.533 161 K N 2.220 122.791 120.400 0.284 0.000 2.166 161 K HA 0.303 4.623 4.320 -0.000 0.000 0.245 161 K C -0.418 176.295 176.600 0.188 0.000 0.967 161 K CA -1.151 55.256 56.287 0.201 0.000 0.863 161 K CB 1.615 34.215 32.500 0.167 0.000 1.107 161 K HN 0.495 nan 8.250 nan 0.000 0.436 162 K N 1.905 122.393 120.400 0.146 0.000 2.451 162 K HA -0.012 4.308 4.320 -0.000 0.000 0.280 162 K C -0.348 176.328 176.600 0.127 0.000 1.020 162 K CA 0.268 56.630 56.287 0.125 0.000 1.008 162 K CB 0.429 32.988 32.500 0.099 0.000 0.917 162 K HN 0.384 nan 8.250 nan 0.000 0.478 163 E N 4.810 125.080 120.200 0.116 0.000 2.415 163 E HA 0.038 4.388 4.350 -0.000 0.000 0.262 163 E C -2.042 174.617 176.600 0.099 0.000 1.038 163 E CA -1.467 54.998 56.400 0.109 0.000 0.921 163 E CB 0.386 30.139 29.700 0.087 0.000 0.950 163 E HN 0.502 nan 8.360 nan 0.000 0.438 164 P HA 0.155 nan 4.420 nan 0.000 0.276 164 P C -2.552 174.794 177.300 0.077 0.000 1.244 164 P CA -1.536 61.623 63.100 0.099 0.000 0.801 164 P CB 0.165 31.933 31.700 0.114 0.000 1.006 165 P HA 0.123 nan 4.420 nan 0.000 0.272 165 P C -0.370 176.968 177.300 0.063 0.000 1.223 165 P CA -0.133 63.004 63.100 0.063 0.000 0.784 165 P CB 0.819 32.556 31.700 0.061 0.000 0.923 166 K N 3.407 123.840 120.400 0.055 0.000 2.276 166 K HA 0.302 4.622 4.320 -0.000 0.000 0.285 166 K C -2.195 174.465 176.600 0.099 0.000 1.062 166 K CA -1.829 54.492 56.287 0.056 0.000 0.918 166 K CB -0.171 32.345 32.500 0.027 0.000 1.055 166 K HN 0.275 nan 8.250 nan 0.000 0.477 167 P HA 0.015 nan 4.420 nan 0.000 0.268 167 P C -2.120 175.304 177.300 0.207 0.000 1.204 167 P CA -1.098 62.101 63.100 0.165 0.000 0.768 167 P CB 0.582 32.397 31.700 0.191 0.000 0.842 168 P HA -0.056 nan 4.420 nan 0.000 0.221 168 P C -0.046 177.287 177.300 0.055 0.000 1.150 168 P CA 1.300 64.455 63.100 0.092 0.000 0.800 168 P CB 0.499 32.224 31.700 0.041 0.000 0.787 169 L N -0.867 120.315 121.223 -0.069 0.000 2.323 169 L HA 0.456 4.796 4.340 -0.000 0.000 0.265 169 L C 0.244 176.705 176.870 -0.681 0.000 1.012 169 L CA -1.223 53.459 54.840 -0.263 0.000 0.820 169 L CB 1.371 43.324 42.059 -0.177 0.000 1.334 169 L HN -0.270 nan 8.230 nan 0.000 0.427 170 N N 1.092 119.287 118.700 -0.842 0.000 2.437 170 N HA 0.140 4.880 4.740 -0.000 0.000 0.243 170 N C -0.297 174.961 175.510 -0.419 0.000 1.041 170 N CA -0.033 52.449 53.050 -0.947 0.000 0.940 170 N CB 0.394 38.495 38.487 -0.644 0.000 1.133 170 N HN 0.474 nan 8.380 nan 0.000 0.506 171 N N 2.752 121.200 118.700 -0.420 0.000 2.230 171 N HA 0.067 4.807 4.740 -0.000 0.000 0.202 171 N C -0.610 174.730 175.510 -0.282 0.000 1.119 171 N CA -0.057 52.808 53.050 -0.308 0.000 0.851 171 N CB 0.091 38.399 38.487 -0.299 0.000 0.990 171 N HN 0.395 nan 8.380 nan 0.000 0.497 172 F N 1.627 121.462 119.950 -0.190 0.000 2.518 172 F HA 0.135 4.661 4.527 -0.000 0.000 0.359 172 F C 1.080 176.814 175.800 -0.110 0.000 1.118 172 F CA 0.276 58.178 58.000 -0.164 0.000 1.287 172 F CB 0.666 39.561 39.000 -0.175 0.000 1.132 172 F HN -0.373 nan 8.300 nan 0.000 0.587 173 K N 1.852 122.327 120.400 0.124 0.000 2.375 173 K HA 0.454 4.774 4.320 -0.000 0.000 0.249 173 K C -1.009 175.615 176.600 0.040 0.000 0.942 173 K CA -0.956 55.363 56.287 0.053 0.000 0.806 173 K CB 2.095 34.606 32.500 0.018 0.000 1.227 173 K HN 0.246 nan 8.250 nan 0.000 0.430 174 V N 1.498 121.420 119.914 0.013 0.000 2.694 174 V HA 0.140 4.259 4.120 -0.000 0.000 0.306 174 V C 1.547 177.635 176.094 -0.011 0.000 1.054 174 V CA 1.941 64.233 62.300 -0.014 0.000 1.161 174 V CB 0.155 31.970 31.823 -0.012 0.000 0.916 174 V HN 1.090 nan 8.190 nan 0.000 0.490 175 G N 3.816 112.599 108.800 -0.028 0.000 2.254 175 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.225 175 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.225 175 G C 0.217 175.124 174.900 0.012 0.000 1.003 175 G CA 0.077 45.169 45.100 -0.013 0.000 0.622 175 G HN 0.553 nan 8.290 nan 0.000 0.507 176 M N 1.411 121.029 119.600 0.030 0.000 2.249 176 M HA 0.319 4.799 4.480 -0.000 0.000 0.340 176 M C 0.717 177.065 176.300 0.080 0.000 1.166 176 M CA 0.700 56.041 55.300 0.069 0.000 1.115 176 M CB 0.566 33.236 32.600 0.117 0.000 1.606 176 M HN 0.112 nan 8.290 nan 0.000 0.448 177 K N 3.320 123.789 120.400 0.115 0.000 2.095 177 K HA 0.853 5.173 4.320 -0.000 0.000 0.252 177 K C -0.682 175.992 176.600 0.123 0.000 0.977 177 K CA -0.676 55.715 56.287 0.174 0.000 0.900 177 K CB 1.493 34.213 32.500 0.366 0.000 1.060 177 K HN 0.638 nan 8.250 nan 0.000 0.449 178 L N -2.644 118.686 121.223 0.178 0.000 2.947 178 L HA 0.526 4.865 4.340 -0.000 0.000 0.272 178 L C -1.485 175.549 176.870 0.273 0.000 1.071 178 L CA -1.182 53.764 54.840 0.177 0.000 0.987 178 L CB 1.539 43.810 42.059 0.354 0.000 1.577 178 L HN 0.424 nan 8.230 nan 0.000 0.373 179 E N 0.248 120.600 120.200 0.255 0.000 2.187 179 E HA 0.779 5.129 4.350 -0.000 0.000 0.268 179 E C -1.160 175.607 176.600 0.279 0.000 0.896 179 E CA -0.879 55.702 56.400 0.303 0.000 0.766 179 E CB 2.259 32.148 29.700 0.314 0.000 1.142 179 E HN 0.805 nan 8.360 nan 0.000 0.408 180 A N 3.373 126.318 122.820 0.208 0.000 2.475 180 A HA 0.559 4.878 4.320 -0.000 0.000 0.301 180 A C -0.688 177.115 177.584 0.364 0.000 1.059 180 A CA -0.697 51.474 52.037 0.223 0.000 0.710 180 A CB 0.833 19.797 19.000 -0.060 0.000 1.288 180 A HN 0.623 nan 8.150 nan 0.000 0.408 181 I N 1.583 122.388 120.570 0.391 0.000 2.529 181 I HA 0.085 4.255 4.170 -0.000 0.000 0.284 181 I C -0.044 176.315 176.117 0.404 0.000 1.082 181 I CA -0.096 61.386 61.300 0.303 0.000 1.406 181 I CB 0.854 38.992 38.000 0.229 0.000 1.405 181 I HN 0.637 nan 8.210 nan 0.000 0.548 182 D N 6.511 127.004 120.400 0.154 0.000 2.336 182 D HA 0.045 4.685 4.640 -0.000 0.000 0.249 182 D C 0.868 177.157 176.300 -0.017 0.000 1.213 182 D CA 0.024 53.984 54.000 -0.067 0.000 0.870 182 D CB 0.887 41.483 40.800 -0.340 0.000 1.076 182 D HN 0.382 nan 8.370 nan 0.000 0.483 183 K N 2.530 122.977 120.400 0.078 0.000 2.211 183 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 183 K C 1.288 177.806 176.600 -0.137 0.000 1.047 183 K CA 0.758 57.016 56.287 -0.049 0.000 0.935 183 K CB 0.342 32.773 32.500 -0.115 0.000 0.728 183 K HN 0.279 nan 8.250 nan 0.000 0.452 184 K N 0.148 120.433 120.400 -0.191 0.000 2.400 184 K HA 0.029 4.349 4.320 -0.000 0.000 0.194 184 K C 0.553 177.058 176.600 -0.159 0.000 1.033 184 K CA 0.387 56.537 56.287 -0.228 0.000 1.021 184 K CB 0.236 32.568 32.500 -0.279 0.000 0.808 184 K HN 0.026 nan 8.250 nan 0.000 0.505 185 N N 0.239 118.843 118.700 -0.160 0.000 2.732 185 N HA 0.143 4.883 4.740 -0.000 0.000 0.235 185 N C -2.530 172.862 175.510 -0.198 0.000 1.466 185 N CA -1.300 51.661 53.050 -0.149 0.000 0.751 185 N CB 1.200 39.574 38.487 -0.188 0.000 1.317 185 N HN -0.241 nan 8.380 nan 0.000 0.525 186 P HA -0.208 nan 4.420 nan 0.000 0.219 186 P C 1.118 178.004 177.300 -0.690 0.000 1.151 186 P CA 1.123 64.068 63.100 -0.258 0.000 0.850 186 P CB 0.035 31.765 31.700 0.048 0.000 0.784 187 Y N 0.208 119.802 120.300 -1.178 0.000 2.274 187 Y HA -0.062 4.488 4.550 -0.000 0.000 0.290 187 Y C 0.740 176.307 175.900 -0.554 0.000 1.145 187 Y CA 0.672 58.045 58.100 -1.213 0.000 1.203 187 Y CB -0.778 37.177 38.460 -0.840 0.000 0.984 187 Y HN -0.191 nan 8.280 nan 0.000 0.533 188 L N 2.622 123.567 121.223 -0.464 0.000 2.385 188 L HA 0.184 4.524 4.340 -0.000 0.000 0.281 188 L C -0.565 176.155 176.870 -0.250 0.000 1.106 188 L CA 0.069 54.688 54.840 -0.368 0.000 0.856 188 L CB 0.365 42.277 42.059 -0.246 0.000 1.186 188 L HN 0.038 nan 8.230 nan 0.000 0.453 189 I N 3.068 123.489 120.570 -0.247 0.000 2.336 189 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 189 I C -0.317 175.787 176.117 -0.022 0.000 0.991 189 I CA -0.290 60.965 61.300 -0.074 0.000 1.227 189 I CB 1.487 39.412 38.000 -0.126 0.000 1.366 189 I HN 0.645 nan 8.210 nan 0.000 0.466 190 C N 5.953 125.323 119.300 0.118 0.000 2.707 190 C HA 0.504 4.964 4.460 -0.000 0.000 0.313 190 C C -2.595 172.463 174.990 0.114 0.000 1.209 190 C CA -1.792 57.296 59.018 0.117 0.000 1.635 190 C CB 1.782 29.705 27.740 0.306 0.000 2.206 190 C HN 0.423 nan 8.230 nan 0.000 0.485 191 P HA 0.391 nan 4.420 nan 0.000 0.267 191 P C -0.564 176.805 177.300 0.116 0.000 1.205 191 P CA 0.826 63.966 63.100 0.067 0.000 0.765 191 P CB 0.512 31.971 31.700 -0.401 0.000 0.828 192 A N 2.783 125.687 122.820 0.140 0.000 2.532 192 A HA 0.871 5.191 4.320 -0.000 0.000 0.290 192 A C -0.859 176.711 177.584 -0.022 0.000 1.143 192 A CA -0.368 51.599 52.037 -0.115 0.000 0.728 192 A CB 1.287 19.994 19.000 -0.489 0.000 1.317 192 A HN 0.382 nan 8.150 nan 0.000 0.414 193 T N 1.056 115.512 114.554 -0.164 0.000 2.900 193 T HA 0.461 4.811 4.350 -0.000 0.000 0.295 193 T C -0.551 173.995 174.700 -0.257 0.000 1.044 193 T CA -0.396 61.630 62.100 -0.122 0.000 0.995 193 T CB 1.069 69.893 68.868 -0.073 0.000 1.072 193 T HN 0.442 nan 8.240 nan 0.000 0.473 194 I N 3.219 123.663 120.570 -0.210 0.000 2.347 194 I HA 0.188 4.358 4.170 -0.000 0.000 0.294 194 I C 1.562 177.530 176.117 -0.248 0.000 1.090 194 I CA 0.269 61.403 61.300 -0.277 0.000 1.314 194 I CB 0.218 38.103 38.000 -0.193 0.000 1.423 194 I HN 0.978 nan 8.210 nan 0.000 0.503 195 G N 5.922 114.500 108.800 -0.370 0.000 2.453 195 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.215 195 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.215 195 G C 0.409 175.200 174.900 -0.181 0.000 1.147 195 G CA 0.244 45.153 45.100 -0.318 0.000 0.802 195 G HN 0.590 nan 8.290 nan 0.000 0.535 196 D N -1.584 118.695 120.400 -0.201 0.000 2.622 196 D HA 0.458 5.098 4.640 -0.000 0.000 0.255 196 D C -1.501 174.770 176.300 -0.048 0.000 1.246 196 D CA -0.302 53.662 54.000 -0.060 0.000 0.795 196 D CB 2.572 43.402 40.800 0.052 0.000 1.369 196 D HN -0.115 nan 8.370 nan 0.000 0.425 197 V N 0.934 120.920 119.914 0.120 0.000 2.841 197 V HA 0.527 4.646 4.120 -0.000 0.000 0.310 197 V C -0.758 175.496 176.094 0.266 0.000 1.090 197 V CA -0.633 61.777 62.300 0.183 0.000 0.930 197 V CB 2.326 34.208 31.823 0.099 0.000 1.014 197 V HN 0.483 nan 8.190 nan 0.000 0.425 198 K N 2.665 123.247 120.400 0.303 0.000 2.761 198 K HA 0.624 4.943 4.320 -0.000 0.000 0.257 198 K C 0.211 176.876 176.600 0.108 0.000 1.053 198 K CA 0.727 57.112 56.287 0.164 0.000 1.035 198 K CB 0.947 33.490 32.500 0.073 0.000 1.267 198 K HN 1.247 nan 8.250 nan 0.000 0.505 199 G N 2.909 111.755 108.800 0.076 0.000 2.561 199 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.289 199 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.289 199 G C 0.258 175.218 174.900 0.101 0.000 1.169 199 G CA 0.371 45.508 45.100 0.062 0.000 0.980 199 G HN 0.566 nan 8.290 nan 0.000 0.550 200 D N 2.298 122.786 120.400 0.145 0.000 2.340 200 D HA 0.163 4.803 4.640 -0.000 0.000 0.220 200 D C 0.836 177.332 176.300 0.326 0.000 1.039 200 D CA 0.610 54.782 54.000 0.286 0.000 0.866 200 D CB 0.159 41.162 40.800 0.339 0.000 0.913 200 D HN 0.496 nan 8.370 nan 0.000 0.523 201 E N 0.847 121.195 120.200 0.246 0.000 2.249 201 E HA 0.316 4.666 4.350 -0.000 0.000 0.280 201 E C 0.099 176.941 176.600 0.404 0.000 1.016 201 E CA -0.529 56.063 56.400 0.319 0.000 0.830 201 E CB 2.724 32.589 29.700 0.274 0.000 1.081 201 E HN -0.095 nan 8.360 nan 0.000 0.395 202 V N -0.194 119.901 119.914 0.303 0.000 2.680 202 V HA 0.352 4.472 4.120 -0.000 0.000 0.309 202 V C -0.389 175.585 176.094 -0.198 0.000 1.052 202 V CA -0.954 61.362 62.300 0.027 0.000 0.908 202 V CB 1.846 33.538 31.823 -0.219 0.000 1.001 202 V HN 0.748 nan 8.190 nan 0.000 0.431 203 H N 4.956 123.531 119.070 -0.825 0.000 2.597 203 H HA 0.517 5.073 4.556 -0.000 0.000 0.303 203 H C -0.945 173.920 175.328 -0.771 0.000 1.057 203 H CA -1.095 54.194 56.048 -1.265 0.000 1.261 203 H CB 1.157 29.827 29.762 -1.820 0.000 1.397 203 H HN 0.596 nan 8.280 nan 0.000 0.461 204 I N 5.722 125.885 120.570 -0.679 0.000 2.352 204 I HA 0.043 4.212 4.170 -0.000 0.000 0.290 204 I C 0.806 176.405 176.117 -0.864 0.000 1.036 204 I CA -0.188 60.627 61.300 -0.807 0.000 1.336 204 I CB 0.790 38.192 38.000 -0.997 0.000 1.407 204 I HN 0.591 nan 8.210 nan 0.000 0.497 205 T N 3.318 117.427 114.554 -0.743 0.000 2.856 205 T HA 0.637 4.986 4.350 -0.000 0.000 0.283 205 T C -0.584 173.839 174.700 -0.462 0.000 1.008 205 T CA -0.600 61.194 62.100 -0.509 0.000 0.997 205 T CB 1.229 69.849 68.868 -0.412 0.000 0.992 205 T HN 0.104 nan 8.240 nan 0.000 0.454 206 F N 1.772 121.667 119.950 -0.091 0.000 2.391 206 F HA 0.336 4.863 4.527 -0.000 0.000 0.359 206 F C 0.491 176.372 175.800 0.135 0.000 1.122 206 F CA -0.929 57.101 58.000 0.050 0.000 1.120 206 F CB 0.534 39.590 39.000 0.093 0.000 1.142 206 F HN 0.531 nan 8.300 nan 0.000 0.483 207 D N 2.251 122.780 120.400 0.214 0.000 2.531 207 D HA 0.289 4.929 4.640 -0.000 0.000 0.239 207 D C 1.246 177.610 176.300 0.108 0.000 1.144 207 D CA 1.476 55.575 54.000 0.165 0.000 0.869 207 D CB 0.688 41.602 40.800 0.191 0.000 1.160 207 D HN 0.847 nan 8.370 nan 0.000 0.484 208 G N 1.560 110.366 108.800 0.010 0.000 2.184 208 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 208 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 208 G C -0.199 174.501 174.900 -0.333 0.000 0.975 208 G CA -0.142 44.844 45.100 -0.190 0.000 0.642 208 G HN 0.484 nan 8.290 nan 0.000 0.536 209 W N 1.046 122.376 121.300 0.049 0.000 2.294 209 W HA 0.684 5.344 4.660 -0.000 0.000 0.314 209 W C 1.258 177.799 176.519 0.038 0.000 1.044 209 W CA -0.184 57.183 57.345 0.036 0.000 1.284 209 W CB 1.473 30.953 29.460 0.033 0.000 1.231 209 W HN 0.015 nan 8.180 nan 0.000 0.419 210 S N 2.218 118.040 115.700 0.203 0.000 2.368 210 S HA -0.111 4.358 4.470 -0.000 0.000 0.224 210 S C 1.733 176.425 174.600 0.155 0.000 1.029 210 S CA 1.574 59.857 58.200 0.138 0.000 0.988 210 S CB -0.225 63.027 63.200 0.086 0.000 0.838 210 S HN 0.698 nan 8.310 nan 0.000 0.462 211 G N 0.615 109.528 108.800 0.189 0.000 3.523 211 G HA2 0.561 4.520 3.960 -0.000 0.000 0.270 211 G HA3 0.561 4.520 3.960 -0.000 0.000 0.270 211 G C 0.175 175.152 174.900 0.128 0.000 1.134 211 G CA 0.121 45.307 45.100 0.144 0.000 0.825 211 G HN 0.559 nan 8.290 nan 0.000 0.534 212 A N 0.021 122.931 122.820 0.150 0.000 2.406 212 A HA 0.481 4.801 4.320 -0.000 0.000 0.243 212 A C -0.370 177.270 177.584 0.093 0.000 1.082 212 A CA -0.398 51.655 52.037 0.026 0.000 0.786 212 A CB 0.254 19.284 19.000 0.050 0.000 1.029 212 A HN 0.374 nan 8.150 nan 0.000 0.495 213 F N 3.087 122.960 119.950 -0.129 0.000 2.567 213 F HA 0.159 4.686 4.527 -0.000 0.000 0.352 213 F C 0.618 176.544 175.800 0.210 0.000 1.229 213 F CA -1.233 56.786 58.000 0.032 0.000 1.228 213 F CB -0.238 38.765 39.000 0.007 0.000 1.568 213 F HN 0.646 nan 8.300 nan 0.000 0.634 214 D N 3.741 124.155 120.400 0.022 0.000 2.400 214 D HA 0.081 4.721 4.640 -0.000 0.000 0.238 214 D C -0.632 175.609 176.300 -0.099 0.000 1.157 214 D CA 0.256 54.272 54.000 0.026 0.000 0.889 214 D CB 1.039 41.818 40.800 -0.035 0.000 1.199 214 D HN 0.476 nan 8.370 nan 0.000 0.436 215 Y N -3.008 117.293 120.300 0.001 0.000 2.656 215 Y HA 0.596 5.145 4.550 -0.000 0.000 0.334 215 Y C -1.950 173.985 175.900 0.059 0.000 1.179 215 Y CA -1.878 56.218 58.100 -0.006 0.000 1.050 215 Y CB 0.581 39.073 38.460 0.054 0.000 1.308 215 Y HN 0.336 nan 8.280 nan 0.000 0.456 216 W N 1.596 123.076 121.300 0.300 0.000 2.496 216 W HA 0.684 5.344 4.660 -0.000 0.000 0.327 216 W C -0.526 176.140 176.519 0.245 0.000 1.086 216 W CA -0.172 57.282 57.345 0.181 0.000 1.222 216 W CB 1.889 31.362 29.460 0.021 0.000 1.304 216 W HN 1.000 nan 8.180 nan 0.000 0.547 217 C N 0.921 120.467 119.300 0.410 0.000 3.288 217 C HA 0.595 5.055 4.460 -0.000 0.000 0.318 217 C C -0.574 174.523 174.990 0.178 0.000 1.356 217 C CA -1.553 57.620 59.018 0.259 0.000 1.359 217 C CB 1.156 29.050 27.740 0.256 0.000 1.688 217 C HN 0.562 nan 8.230 nan 0.000 0.467 218 K N 1.008 121.463 120.400 0.092 0.000 2.258 218 K HA 0.156 4.476 4.320 -0.000 0.000 0.264 218 K C 0.861 177.468 176.600 0.011 0.000 1.007 218 K CA 0.023 56.339 56.287 0.048 0.000 0.941 218 K CB 0.422 32.883 32.500 -0.064 0.000 0.966 218 K HN 1.002 nan 8.250 nan 0.000 0.480 219 Y N 0.561 120.907 120.300 0.077 0.000 2.384 219 Y HA -0.159 4.391 4.550 -0.000 0.000 0.289 219 Y C 0.972 176.955 175.900 0.139 0.000 1.152 219 Y CA 1.374 59.552 58.100 0.130 0.000 1.258 219 Y CB -0.353 38.259 38.460 0.253 0.000 0.979 219 Y HN 0.568 nan 8.280 nan 0.000 0.549 220 D N 0.264 120.288 120.400 -0.627 0.000 2.336 220 D HA 0.048 4.688 4.640 -0.000 0.000 0.228 220 D C 0.344 176.533 176.300 -0.184 0.000 1.120 220 D CA 0.142 53.900 54.000 -0.404 0.000 0.839 220 D CB -0.403 40.043 40.800 -0.591 0.000 0.932 220 D HN 0.241 nan 8.370 nan 0.000 0.509 221 S N 0.393 116.017 115.700 -0.125 0.000 2.549 221 S HA 0.019 4.489 4.470 -0.000 0.000 0.286 221 S C 1.148 175.667 174.600 -0.134 0.000 1.314 221 S CA -0.465 57.680 58.200 -0.093 0.000 1.062 221 S CB 0.605 63.779 63.200 -0.043 0.000 0.865 221 S HN 0.059 nan 8.310 nan 0.000 0.498 222 R N 2.632 123.048 120.500 -0.141 0.000 2.313 222 R HA 0.106 4.445 4.340 -0.000 0.000 0.199 222 R C 0.083 176.150 176.300 -0.389 0.000 0.958 222 R CA 0.245 56.211 56.100 -0.224 0.000 1.047 222 R CB -0.478 29.769 30.300 -0.089 0.000 0.955 222 R HN 0.625 nan 8.270 nan 0.000 0.481 223 D N 0.753 120.983 120.400 -0.282 0.000 2.349 223 D HA 0.102 4.742 4.640 -0.000 0.000 0.214 223 D C 0.823 176.922 176.300 -0.335 0.000 1.063 223 D CA 0.211 54.082 54.000 -0.215 0.000 0.847 223 D CB 0.447 41.251 40.800 0.006 0.000 0.933 223 D HN 0.314 nan 8.370 nan 0.000 0.513 224 I N -2.727 117.503 120.570 -0.567 0.000 2.646 224 I HA 0.632 4.802 4.170 -0.000 0.000 0.299 224 I C -1.090 174.624 176.117 -0.671 0.000 1.036 224 I CA -0.973 60.131 61.300 -0.327 0.000 1.074 224 I CB 1.813 39.813 38.000 -0.000 0.000 1.258 224 I HN -0.397 nan 8.210 nan 0.000 0.430 225 F N 2.348 122.210 119.950 -0.146 0.000 2.643 225 F HA 0.685 5.212 4.527 -0.000 0.000 0.314 225 F C -2.626 172.613 175.800 -0.935 0.000 1.096 225 F CA -2.657 54.921 58.000 -0.703 0.000 0.953 225 F CB 1.382 39.891 39.000 -0.819 0.000 1.345 225 F HN 0.219 nan 8.300 nan 0.000 0.468 226 P HA 0.191 nan 4.420 nan 0.000 0.269 226 P C -0.935 176.226 177.300 -0.232 0.000 1.215 226 P CA -0.260 62.418 63.100 -0.704 0.000 0.780 226 P CB 0.498 31.948 31.700 -0.416 0.000 0.898 227 A N 2.459 125.075 122.820 -0.339 0.000 2.491 227 A HA 0.445 4.765 4.320 -0.000 0.000 0.261 227 A C 1.408 178.692 177.584 -0.500 0.000 1.101 227 A CA 0.883 52.447 52.037 -0.788 0.000 0.772 227 A CB -1.465 16.565 19.000 -1.617 0.000 1.043 227 A HN 0.838 nan 8.150 nan 0.000 0.501 228 G N 1.132 109.820 108.800 -0.187 0.000 2.211 228 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.201 228 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.201 228 G C 0.979 175.941 174.900 0.104 0.000 0.997 228 G CA 0.514 45.642 45.100 0.046 0.000 0.652 228 G HN 1.034 nan 8.290 nan 0.000 0.500 229 W N 0.985 122.247 121.300 -0.063 0.000 2.335 229 W HA -0.172 4.487 4.660 -0.000 0.000 0.311 229 W C 2.231 178.688 176.519 -0.103 0.000 1.213 229 W CA 2.115 59.403 57.345 -0.094 0.000 1.274 229 W CB -0.798 28.579 29.460 -0.137 0.000 1.148 229 W HN 0.352 nan 8.180 nan 0.000 0.498 230 C N 0.489 119.843 119.300 0.091 0.000 2.413 230 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 230 C C 2.913 177.851 174.990 -0.087 0.000 1.248 230 C CA 1.558 60.555 59.018 -0.035 0.000 1.742 230 C CB -1.512 26.250 27.740 0.037 0.000 2.017 230 C HN 0.398 nan 8.230 nan 0.000 0.481 231 R N 0.310 120.811 120.500 0.002 0.000 2.081 231 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 231 R C 2.149 178.395 176.300 -0.090 0.000 1.131 231 R CA 1.266 57.364 56.100 -0.002 0.000 0.960 231 R CB -0.358 29.992 30.300 0.084 0.000 0.856 231 R HN 0.497 nan 8.270 nan 0.000 0.436 232 L N 0.152 121.278 121.223 -0.163 0.000 2.131 232 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 232 L C 1.934 178.605 176.870 -0.332 0.000 1.092 232 L CA 1.852 56.549 54.840 -0.238 0.000 0.759 232 L CB -0.150 41.729 42.059 -0.300 0.000 0.903 232 L HN 0.473 nan 8.230 nan 0.000 0.435 233 T N -5.220 109.063 114.554 -0.452 0.000 3.054 233 T HA 0.247 4.597 4.350 -0.000 0.000 0.255 233 T C 1.267 175.833 174.700 -0.224 0.000 1.035 233 T CA 0.361 62.207 62.100 -0.424 0.000 0.941 233 T CB 0.764 69.221 68.868 -0.685 0.000 1.026 233 T HN 0.378 nan 8.240 nan 0.000 0.533 234 G N 1.285 109.988 108.800 -0.162 0.000 2.147 234 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 234 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 234 G C -0.204 174.658 174.900 -0.064 0.000 1.005 234 G CA 0.195 45.245 45.100 -0.084 0.000 0.713 234 G HN 0.639 nan 8.290 nan 0.000 0.515 235 D N -0.890 119.453 120.400 -0.094 0.000 2.478 235 D HA 0.564 5.204 4.640 -0.000 0.000 0.269 235 D C 0.518 176.779 176.300 -0.065 0.000 1.232 235 D CA -0.252 53.705 54.000 -0.071 0.000 1.059 235 D CB 1.523 42.265 40.800 -0.096 0.000 1.104 235 D HN 0.121 nan 8.370 nan 0.000 0.566 236 V N 2.206 122.057 119.914 -0.106 0.000 2.370 236 V HA 0.270 4.390 4.120 -0.000 0.000 0.283 236 V C -0.070 175.923 176.094 -0.168 0.000 1.023 236 V CA -0.771 61.463 62.300 -0.109 0.000 0.857 236 V CB 1.295 33.071 31.823 -0.078 0.000 0.985 236 V HN 0.322 nan 8.190 nan 0.000 0.443 237 L N 5.398 126.555 121.223 -0.110 0.000 2.295 237 L HA 0.547 4.887 4.340 -0.000 0.000 0.285 237 L C 0.100 176.856 176.870 -0.189 0.000 1.035 237 L CA 0.161 54.920 54.840 -0.134 0.000 0.806 237 L CB 1.461 43.474 42.059 -0.075 0.000 1.214 237 L HN 0.563 nan 8.230 nan 0.000 0.426 238 Q N 5.386 125.066 119.800 -0.200 0.000 2.299 238 Q HA 0.398 4.737 4.340 -0.000 0.000 0.246 238 Q C -2.240 173.573 176.000 -0.311 0.000 0.935 238 Q CA -1.769 53.934 55.803 -0.166 0.000 0.887 238 Q CB 0.729 29.426 28.738 -0.069 0.000 1.223 238 Q HN 0.493 nan 8.270 nan 0.000 0.439 239 P HA 0.176 nan 4.420 nan 0.000 0.274 239 P C -2.314 174.789 177.300 -0.329 0.000 1.237 239 P CA -1.093 61.744 63.100 -0.438 0.000 0.793 239 P CB -0.094 31.476 31.700 -0.217 0.000 0.977 240 P HA 0.057 nan 4.420 nan 0.000 0.270 240 P C 0.276 177.352 177.300 -0.374 0.000 1.223 240 P CA 0.116 63.046 63.100 -0.284 0.000 0.785 240 P CB 0.364 31.896 31.700 -0.280 0.000 0.923 241 G N -0.016 108.318 108.800 -0.777 0.000 2.667 241 G HA2 0.250 4.210 3.960 -0.000 0.000 0.250 241 G HA3 0.250 4.210 3.960 -0.000 0.000 0.250 241 G C 1.048 175.521 174.900 -0.712 0.000 1.212 241 G CA -0.000 44.217 45.100 -1.472 0.000 0.874 241 G HN 0.581 nan 8.290 nan 0.000 0.561 242 T N -2.835 111.342 114.554 -0.628 0.000 3.129 242 T HA 0.241 4.591 4.350 -0.000 0.000 0.251 242 T C 1.160 175.722 174.700 -0.230 0.000 1.117 242 T CA 0.519 62.426 62.100 -0.321 0.000 1.034 242 T CB -0.255 68.471 68.868 -0.237 0.000 0.968 242 T HN 0.680 nan 8.240 nan 0.000 0.526 243 S N 0.000 115.542 115.700 -0.263 0.000 2.498 243 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 243 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 243 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517