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 1ewk_1_A DATA FIRST_RESID 36 DATA SEQUENCE RSVARMDGDV IIGALFSVHH QPPAEKVPER KcGEIREQYG IQRVEAMFHT DATA SEQUENCE LDKINADPVL LPNITLGSEI RDScWHSSVA LEQSIEFIRX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXKP IAGVIGPGSS SVAIQVQNLL QLFDIPQIAY DATA SEQUENCE SATSIDLSDK TLYKYFLRVV PSDTLQARAM LDIVKRYNWT YVSAVHTEGN DATA SEQUENCE YGESGMDAFK ELAAQEGLCI AHSDKIYSNA GEKSFDRLLR KLRERLPKAR DATA SEQUENCE VVVCFCEGMT VRGLLSAMRR LGVVGEFSLI GSDGWADRDE VIEGYEVEAN DATA SEQUENCE GGITIKLQSP EVRSFDDYFL KLRLDTNTRN PWFPEFWQHR FQcRLPGHLL DATA SEQUENCE ENPNFKKVcT GNESLEENYV QDSKMGFVIN AIYAMAHGLQ NMHHALcPGH DATA SEQUENCE VGLcDAMKPI DGRKLLDFLI KSSFVGVSGE EVWFDEKGDA PGRYDIMNLQ DATA SEQUENCE YTEANRYDYV HVGTWHEGVL NIDDYKI 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 36 R HA 0.000 nan 4.340 nan 0.000 0.208 36 R C 0.000 176.378 176.300 0.130 0.000 0.893 36 R CA 0.000 56.165 56.100 0.108 0.000 0.921 36 R CB 0.000 30.366 30.300 0.109 0.000 0.687 37 S N 1.295 117.106 115.700 0.185 0.000 2.573 37 S HA 0.286 -12.912 4.470 -29.447 0.000 0.277 37 S C -0.492 174.162 174.600 0.090 0.000 1.346 37 S CA -0.220 58.002 58.200 0.037 0.000 1.034 37 S CB 1.001 64.078 63.200 -0.205 0.000 0.879 37 S HN 0.297 nan 8.310 nan 0.000 0.528 38 V N 1.431 121.293 119.914 -0.086 0.000 2.668 38 V HA 0.609 -12.939 4.120 -29.447 0.000 0.304 38 V C -0.126 175.936 176.094 -0.054 0.000 1.071 38 V CA -1.022 61.298 62.300 0.033 0.000 0.894 38 V CB 1.616 33.486 31.823 0.077 0.000 1.008 38 V HN 0.980 nan 8.190 nan 0.000 0.425 39 A N 5.721 128.578 122.820 0.061 0.000 2.309 39 A HA 0.788 -12.560 4.320 -29.447 0.000 0.290 39 A C 0.129 177.860 177.584 0.244 0.000 1.206 39 A CA -0.319 51.823 52.037 0.175 0.000 0.850 39 A CB 0.285 19.481 19.000 0.326 0.000 1.118 39 A HN 0.833 nan 8.150 nan 0.000 0.523 40 R N 1.579 122.239 120.500 0.266 0.000 2.854 40 R HA 0.764 -12.565 4.340 -29.447 0.000 0.271 40 R C -1.008 175.466 176.300 0.291 0.000 0.996 40 R CA -0.693 55.547 56.100 0.232 0.000 0.961 40 R CB 2.218 32.597 30.300 0.132 0.000 1.182 40 R HN 0.787 nan 8.270 nan 0.000 0.479 41 M N 1.959 121.697 119.600 0.229 0.000 2.234 41 M HA 0.187 -13.001 4.480 -29.447 0.000 0.267 41 M C -1.806 174.556 176.300 0.104 0.000 1.022 41 M CA -0.683 54.728 55.300 0.184 0.000 0.993 41 M CB 2.068 34.836 32.600 0.279 0.000 1.836 41 M HN 0.523 nan 8.290 nan 0.000 0.479 42 D N 2.202 122.640 120.400 0.063 0.000 2.344 42 D HA 0.809 -12.219 4.640 -29.447 0.000 0.244 42 D C -0.058 176.257 176.300 0.026 0.000 1.134 42 D CA 0.895 54.918 54.000 0.039 0.000 0.930 42 D CB 1.434 42.249 40.800 0.026 0.000 1.175 42 D HN 0.851 nan 8.370 nan 0.000 0.437 43 G N 0.795 109.602 108.800 0.013 0.000 2.349 43 G HA2 0.094 -13.614 3.960 -29.447 0.000 0.294 43 G HA3 0.094 -13.614 3.960 -29.447 0.000 0.294 43 G C -0.071 174.824 174.900 -0.008 0.000 1.380 43 G CA -0.456 44.644 45.100 -0.001 0.000 0.811 43 G HN 0.385 nan 8.290 nan 0.000 0.519 44 D N -1.177 119.212 120.400 -0.019 0.000 2.117 44 D HA -0.004 -13.032 4.640 -29.447 0.000 0.198 44 D C 0.971 177.257 176.300 -0.023 0.000 0.982 44 D CA 1.457 55.444 54.000 -0.020 0.000 0.828 44 D CB 0.411 41.194 40.800 -0.029 0.000 0.967 44 D HN 0.138 nan 8.370 nan 0.000 0.464 45 V N 2.490 122.385 119.914 -0.033 0.000 2.444 45 V HA 0.212 -13.336 4.120 -29.447 0.000 0.294 45 V C -0.134 175.937 176.094 -0.039 0.000 1.022 45 V CA -0.759 61.519 62.300 -0.037 0.000 0.850 45 V CB 2.540 34.334 31.823 -0.049 0.000 0.992 45 V HN -0.055 nan 8.190 nan 0.000 0.426 46 I N 5.832 126.379 120.570 -0.038 0.000 2.331 46 I HA 0.446 -13.052 4.170 -29.447 0.000 0.292 46 I C -0.004 176.065 176.117 -0.081 0.000 0.998 46 I CA -0.300 60.975 61.300 -0.042 0.000 1.267 46 I CB 1.387 39.373 38.000 -0.024 0.000 1.386 46 I HN 0.444 nan 8.210 nan 0.000 0.476 47 I N 5.242 125.760 120.570 -0.087 0.000 2.354 47 I HA 0.400 -13.098 4.170 -29.447 0.000 0.292 47 I C 0.887 176.898 176.117 -0.178 0.000 0.989 47 I CA -0.399 60.821 61.300 -0.133 0.000 1.188 47 I CB 1.803 39.741 38.000 -0.105 0.000 1.342 47 I HN 0.612 nan 8.210 nan 0.000 0.457 48 G N 4.294 112.887 108.800 -0.345 0.000 2.504 48 G HA2 0.736 -12.972 3.960 -29.447 0.000 0.288 48 G HA3 0.736 -12.972 3.960 -29.447 0.000 0.288 48 G C -0.890 173.829 174.900 -0.301 0.000 1.182 48 G CA -0.307 44.488 45.100 -0.508 0.000 0.894 48 G HN 0.791 nan 8.290 nan 0.000 0.521 49 A N 0.077 122.839 122.820 -0.097 0.000 2.574 49 A HA 0.714 -12.634 4.320 -29.447 0.000 0.297 49 A C -1.205 176.269 177.584 -0.184 0.000 1.062 49 A CA -0.544 51.339 52.037 -0.257 0.000 0.686 49 A CB 1.320 20.066 19.000 -0.422 0.000 1.285 49 A HN 0.692 nan 8.150 nan 0.000 0.403 50 L N 1.765 122.745 121.223 -0.406 0.000 2.372 50 L HA 0.701 -12.627 4.340 -29.447 0.000 0.274 50 L C -1.554 175.115 176.870 -0.335 0.000 0.988 50 L CA -0.199 54.512 54.840 -0.215 0.000 0.833 50 L CB 1.503 43.544 42.059 -0.030 0.000 1.236 50 L HN 0.668 nan 8.230 nan 0.000 0.410 51 F N 0.134 120.147 119.950 0.104 0.000 2.603 51 F HA 0.311 -12.823 4.527 -29.436 0.000 0.317 51 F C 0.680 176.517 175.800 0.062 0.000 1.066 51 F CA -1.033 57.022 58.000 0.091 0.000 0.941 51 F CB 2.188 41.177 39.000 -0.018 0.000 1.291 51 F HN 0.182 nan 8.300 nan 0.000 0.472 52 S N 1.281 117.200 115.700 0.365 0.000 4.139 52 S HA 0.224 -12.974 4.470 -29.447 0.000 0.215 52 S C 1.049 175.663 174.600 0.023 0.000 1.390 52 S CA -0.305 58.050 58.200 0.259 0.000 0.885 52 S CB -0.579 62.900 63.200 0.464 0.000 1.560 52 S HN 0.472 nan 8.310 nan 0.000 0.449 53 V N 3.084 122.920 119.914 -0.130 0.000 2.392 53 V HA -0.083 -13.631 4.120 -29.447 0.000 0.249 53 V C 0.685 176.460 176.094 -0.531 0.000 1.059 53 V CA 1.600 63.632 62.300 -0.447 0.000 1.051 53 V CB -0.740 30.519 31.823 -0.940 0.000 0.658 53 V HN 0.729 nan 8.190 nan 0.000 0.455 54 H N -2.980 115.995 119.070 -0.159 0.000 2.771 54 H HA 0.591 -12.503 4.556 -29.416 0.000 0.367 54 H C -0.332 174.967 175.328 -0.049 0.000 1.172 54 H CA -0.904 55.099 56.048 -0.074 0.000 1.186 54 H CB 0.683 30.433 29.762 -0.020 0.000 1.790 54 H HN 0.203 nan 8.280 nan 0.000 0.556 55 H N 0.007 119.140 119.070 0.106 0.000 2.671 55 H HA 0.056 -13.061 4.556 -29.456 0.000 0.372 55 H C 0.172 175.570 175.328 0.116 0.000 1.227 55 H CA -0.243 55.840 56.048 0.059 0.000 1.426 55 H CB 0.658 30.420 29.762 0.000 0.000 1.480 55 H HN 0.578 nan 8.280 nan 0.000 0.611 56 Q N 1.619 121.578 119.800 0.264 0.000 2.474 56 Q HA 0.201 -13.127 4.340 -29.447 0.000 0.256 56 Q C -2.476 173.602 176.000 0.129 0.000 1.048 56 Q CA -1.790 54.159 55.803 0.242 0.000 0.922 56 Q CB -0.010 28.944 28.738 0.360 0.000 1.288 56 Q HN 0.303 nan 8.270 nan 0.000 0.484 57 P HA 0.145 nan 4.420 nan 0.000 0.269 57 P C -2.428 174.861 177.300 -0.019 0.000 1.209 57 P CA -0.932 62.138 63.100 -0.049 0.000 0.776 57 P CB -0.016 31.579 31.700 -0.176 0.000 0.876 58 P HA -0.028 nan 4.420 nan 0.000 0.268 58 P C 0.683 177.975 177.300 -0.013 0.000 1.205 58 P CA 0.331 63.431 63.100 -0.000 0.000 0.771 58 P CB 0.327 32.023 31.700 -0.007 0.000 0.858 59 A N 4.184 127.006 122.820 0.003 0.000 1.985 59 A HA -0.283 -13.631 4.320 -29.447 0.000 0.223 59 A C 1.801 179.370 177.584 -0.026 0.000 1.189 59 A CA 2.168 54.199 52.037 -0.010 0.000 0.658 59 A CB -0.998 17.994 19.000 -0.013 0.000 0.820 59 A HN 0.707 nan 8.150 nan 0.000 0.464 60 E N -1.012 119.174 120.200 -0.023 0.000 2.285 60 E HA -0.105 -13.422 4.350 -29.447 0.000 0.194 60 E C 0.961 177.542 176.600 -0.031 0.000 0.997 60 E CA 0.875 57.261 56.400 -0.024 0.000 0.845 60 E CB -0.214 29.476 29.700 -0.017 0.000 0.782 60 E HN 0.462 nan 8.360 nan 0.000 0.491 61 K N 1.091 121.467 120.400 -0.040 0.000 2.393 61 K HA 0.153 -13.195 4.320 -29.447 0.000 0.193 61 K C 2.079 178.631 176.600 -0.080 0.000 1.026 61 K CA 0.094 56.351 56.287 -0.050 0.000 1.064 61 K CB 0.115 32.587 32.500 -0.046 0.000 0.833 61 K HN 0.009 nan 8.250 nan 0.000 0.521 62 V N 2.103 121.956 119.914 -0.101 0.000 2.278 62 V HA -0.232 -13.780 4.120 -29.447 0.000 0.251 62 V C -0.759 175.281 176.094 -0.090 0.000 1.062 62 V CA 2.021 64.227 62.300 -0.156 0.000 1.038 62 V CB -1.320 30.442 31.823 -0.101 0.000 0.646 62 V HN 0.180 nan 8.190 nan 0.000 0.447 63 P HA -0.176 nan 4.420 nan 0.000 0.216 63 P C 1.492 178.775 177.300 -0.028 0.000 1.150 63 P CA 1.640 64.724 63.100 -0.026 0.000 0.837 63 P CB -0.087 31.602 31.700 -0.018 0.000 0.786 64 E N -0.636 119.542 120.200 -0.035 0.000 2.479 64 E HA 0.039 -13.279 4.350 -29.447 0.000 0.193 64 E C -0.012 176.565 176.600 -0.038 0.000 1.049 64 E CA -0.225 56.157 56.400 -0.029 0.000 0.870 64 E CB -0.377 29.308 29.700 -0.024 0.000 0.944 64 E HN 0.010 nan 8.360 nan 0.000 0.492 65 R N 1.196 121.659 120.500 -0.062 0.000 3.333 65 R HA -0.173 -13.501 4.340 -29.447 0.000 0.256 65 R C -0.504 175.757 176.300 -0.064 0.000 1.010 65 R CA 0.897 56.950 56.100 -0.078 0.000 0.680 65 R CB -1.737 28.535 30.300 -0.046 0.000 1.102 65 R HN 0.251 nan 8.270 nan 0.000 0.440 66 K N 1.338 121.699 120.400 -0.066 0.000 2.253 66 K HA 0.262 -13.086 4.320 -29.447 0.000 0.277 66 K C -0.008 176.556 176.600 -0.060 0.000 1.053 66 K CA -0.586 55.668 56.287 -0.055 0.000 0.892 66 K CB 0.799 33.275 32.500 -0.039 0.000 1.102 66 K HN 0.213 nan 8.250 nan 0.000 0.469 67 c N 2.964 121.521 118.600 -0.072 0.000 2.480 67 c HA 0.452 -12.646 4.570 -29.447 0.000 0.358 67 c C 1.562 175.653 174.090 0.002 0.000 1.309 67 c CA -0.651 55.655 56.329 -0.038 0.000 2.465 67 c CB 0.572 43.053 42.510 -0.050 0.000 2.379 67 c HN 1.029 nan 8.230 nan 0.000 0.642 68 G N 0.160 109.013 108.800 0.089 0.000 2.514 68 G HA2 0.418 -13.290 3.960 -29.447 0.000 0.245 68 G HA3 0.418 -13.290 3.960 -29.447 0.000 0.245 68 G C -0.271 174.743 174.900 0.189 0.000 1.488 68 G CA -0.360 44.810 45.100 0.117 0.000 1.063 68 G HN 0.910 nan 8.290 nan 0.000 0.557 69 E N -1.050 119.255 120.200 0.175 0.000 2.373 69 E HA 0.330 -12.988 4.350 -29.447 0.000 0.263 69 E C -0.204 176.505 176.600 0.181 0.000 1.073 69 E CA -0.836 55.670 56.400 0.178 0.000 0.894 69 E CB 1.289 31.039 29.700 0.085 0.000 1.008 69 E HN 0.251 nan 8.360 nan 0.000 0.420 70 I N 1.292 121.870 120.570 0.014 0.000 2.872 70 I HA -0.074 -13.572 4.170 -29.447 0.000 0.291 70 I C -0.091 175.894 176.117 -0.219 0.000 1.216 70 I CA 0.733 61.894 61.300 -0.232 0.000 1.424 70 I CB 0.198 38.103 38.000 -0.159 0.000 1.351 70 I HN 0.520 nan 8.210 nan 0.000 0.592 71 R N 5.685 126.046 120.500 -0.233 0.000 2.803 71 R HA 0.338 -12.990 4.340 -29.447 0.000 0.276 71 R C 0.100 176.320 176.300 -0.133 0.000 0.978 71 R CA -0.698 55.302 56.100 -0.165 0.000 0.939 71 R CB 1.744 31.880 30.300 -0.273 0.000 1.179 71 R HN 0.742 nan 8.270 nan 0.000 0.472 72 E N 1.225 121.393 120.200 -0.053 0.000 2.075 72 E HA -0.096 -13.414 4.350 -29.447 0.000 0.193 72 E C 0.969 177.505 176.600 -0.106 0.000 0.950 72 E CA 0.403 56.757 56.400 -0.077 0.000 0.859 72 E CB 0.296 30.069 29.700 0.121 0.000 0.846 72 E HN 0.470 nan 8.360 nan 0.000 0.467 73 Q N -0.219 119.562 119.800 -0.032 0.000 2.061 73 Q HA -0.162 -13.490 4.340 -29.447 0.000 0.204 73 Q C 1.636 177.635 176.000 -0.001 0.000 0.984 73 Q CA 1.778 57.569 55.803 -0.020 0.000 0.846 73 Q CB -0.295 28.491 28.738 0.080 0.000 0.902 73 Q HN 0.394 nan 8.270 nan 0.000 0.421 74 Y N -1.215 118.964 120.300 -0.202 0.000 2.523 74 Y HA 0.256 -12.869 4.550 -29.458 0.000 0.279 74 Y C 1.645 177.439 175.900 -0.177 0.000 1.139 74 Y CA 0.489 58.490 58.100 -0.166 0.000 1.296 74 Y CB 0.041 38.403 38.460 -0.164 0.000 1.045 74 Y HN 0.131 nan 8.280 nan 0.000 0.538 75 G N -0.693 108.047 108.800 -0.100 0.000 2.487 75 G HA2 0.062 -13.646 3.960 -29.447 0.000 0.212 75 G HA3 0.062 -13.646 3.960 -29.447 0.000 0.212 75 G C 1.332 176.085 174.900 -0.245 0.000 1.988 75 G CA 0.111 45.097 45.100 -0.189 0.000 0.724 75 G HN -0.040 nan 8.290 nan 0.000 0.755 76 I N 1.430 121.857 120.570 -0.239 0.000 2.145 76 I HA -0.229 -13.727 4.170 -29.447 0.000 0.244 76 I C 2.816 178.885 176.117 -0.080 0.000 1.075 76 I CA 1.493 62.698 61.300 -0.158 0.000 1.332 76 I CB -1.228 36.480 38.000 -0.487 0.000 1.033 76 I HN 0.372 nan 8.210 nan 0.000 0.410 77 Q N -0.054 119.613 119.800 -0.222 0.000 2.135 77 Q HA -0.198 -13.526 4.340 -29.447 0.000 0.204 77 Q C 2.408 178.217 176.000 -0.319 0.000 0.981 77 Q CA 1.437 57.083 55.803 -0.263 0.000 0.856 77 Q CB -0.075 28.431 28.738 -0.386 0.000 0.902 77 Q HN 0.511 nan 8.270 nan 0.000 0.425 78 R N -0.499 119.677 120.500 -0.540 0.000 2.090 78 R HA -0.052 -13.380 4.340 -29.447 0.000 0.228 78 R C 2.313 178.062 176.300 -0.919 0.000 1.110 78 R CA 0.906 56.421 56.100 -0.974 0.000 0.973 78 R CB -0.121 29.285 30.300 -1.489 0.000 0.869 78 R HN 0.074 nan 8.270 nan 0.000 0.440 79 V N 1.516 121.126 119.914 -0.508 0.000 2.343 79 V HA -0.215 -13.763 4.120 -29.447 0.000 0.247 79 V C 2.154 178.255 176.094 0.012 0.000 1.051 79 V CA 1.724 63.952 62.300 -0.120 0.000 1.036 79 V CB -0.343 31.582 31.823 0.171 0.000 0.654 79 V HN 0.264 nan 8.190 nan 0.000 0.451 80 E N 0.246 120.603 120.200 0.262 0.000 2.150 80 E HA -0.106 -13.424 4.350 -29.447 0.000 0.193 80 E C 2.350 179.287 176.600 0.561 0.000 0.985 80 E CA 1.325 58.093 56.400 0.613 0.000 0.814 80 E CB -0.469 29.734 29.700 0.839 0.000 0.752 80 E HN 0.569 nan 8.360 nan 0.000 0.466 81 A N 1.024 124.026 122.820 0.302 0.000 1.972 81 A HA -0.176 -13.524 4.320 -29.447 0.000 0.219 81 A C 2.217 179.834 177.584 0.055 0.000 1.169 81 A CA 1.729 53.837 52.037 0.118 0.000 0.635 81 A CB -0.433 18.286 19.000 -0.469 0.000 0.810 81 A HN 0.254 nan 8.150 nan 0.000 0.446 82 M N -1.522 118.069 119.600 -0.014 0.000 2.123 82 M HA 0.011 -13.177 4.480 -29.447 0.000 0.263 82 M C 1.859 178.179 176.300 0.033 0.000 1.069 82 M CA 1.726 57.016 55.300 -0.016 0.000 1.133 82 M CB -0.379 32.226 32.600 0.009 0.000 1.356 82 M HN 0.395 nan 8.290 nan 0.000 0.415 83 F N -0.812 119.205 119.950 0.111 0.000 2.069 83 F HA -0.320 -13.470 4.527 -29.462 0.000 0.298 83 F C 2.611 178.392 175.800 -0.030 0.000 1.113 83 F CA 1.622 59.669 58.000 0.077 0.000 1.214 83 F CB -0.687 38.411 39.000 0.164 0.000 0.978 83 F HN 0.373 nan 8.300 nan 0.000 0.474 84 H N 0.065 119.116 119.070 -0.032 0.000 2.319 84 H HA -0.144 -13.254 4.556 -29.443 0.000 0.299 84 H C 2.099 177.328 175.328 -0.164 0.000 1.092 84 H CA 2.353 58.173 56.048 -0.380 0.000 1.302 84 H CB -0.655 28.727 29.762 -0.633 0.000 1.373 84 H HN 0.039 nan 8.280 nan 0.000 0.497 85 T N 0.960 115.387 114.554 -0.211 0.000 2.746 85 T HA -0.088 -13.406 4.350 -29.447 0.000 0.267 85 T C 2.291 176.804 174.700 -0.311 0.000 1.039 85 T CA 1.365 63.264 62.100 -0.336 0.000 1.142 85 T CB -0.279 68.389 68.868 -0.333 0.000 0.866 85 T HN 0.241 nan 8.240 nan 0.000 0.444 86 L N 0.809 121.927 121.223 -0.175 0.000 2.141 86 L HA -0.093 -13.421 4.340 -29.447 0.000 0.209 86 L C 2.478 179.292 176.870 -0.094 0.000 1.094 86 L CA 0.999 55.767 54.840 -0.120 0.000 0.763 86 L CB -0.574 41.474 42.059 -0.019 0.000 0.908 86 L HN 0.176 nan 8.230 nan 0.000 0.437 87 D N 0.547 120.895 120.400 -0.086 0.000 2.084 87 D HA -0.173 -13.201 4.640 -29.447 0.000 0.194 87 D C 2.172 178.415 176.300 -0.095 0.000 0.990 87 D CA 1.298 55.257 54.000 -0.069 0.000 0.826 87 D CB -0.032 40.734 40.800 -0.057 0.000 0.971 87 D HN 0.269 nan 8.370 nan 0.000 0.453 88 K N 0.397 120.696 120.400 -0.168 0.000 2.009 88 K HA -0.090 -13.438 4.320 -29.447 0.000 0.210 88 K C 2.396 178.961 176.600 -0.058 0.000 1.049 88 K CA 0.766 56.983 56.287 -0.116 0.000 0.929 88 K CB -0.186 32.220 32.500 -0.157 0.000 0.714 88 K HN 0.148 nan 8.250 nan 0.000 0.440 89 I N 1.876 122.394 120.570 -0.087 0.000 2.208 89 I HA -0.314 -13.812 4.170 -29.447 0.000 0.245 89 I C 1.677 177.755 176.117 -0.065 0.000 1.097 89 I CA 1.119 62.379 61.300 -0.067 0.000 1.363 89 I CB -0.385 37.523 38.000 -0.153 0.000 1.051 89 I HN 0.231 nan 8.210 nan 0.000 0.413 90 N N 0.900 119.559 118.700 -0.069 0.000 2.459 90 N HA -0.050 -12.978 4.740 -29.447 0.000 0.181 90 N C 1.509 176.997 175.510 -0.037 0.000 1.046 90 N CA 1.213 54.231 53.050 -0.053 0.000 0.904 90 N CB -0.069 38.392 38.487 -0.043 0.000 0.964 90 N HN 0.347 nan 8.380 nan 0.000 0.444 91 A N -0.289 122.513 122.820 -0.031 0.000 2.308 91 A HA 0.019 -13.329 4.320 -29.447 0.000 0.217 91 A C 0.545 178.123 177.584 -0.010 0.000 1.216 91 A CA -0.178 51.850 52.037 -0.016 0.000 0.864 91 A CB 0.212 19.206 19.000 -0.010 0.000 0.902 91 A HN 0.016 nan 8.150 nan 0.000 0.499 92 D N 0.536 120.927 120.400 -0.014 0.000 2.277 92 D HA 0.218 -12.810 4.640 -29.447 0.000 0.249 92 D C -1.577 174.713 176.300 -0.016 0.000 1.134 92 D CA -1.585 52.411 54.000 -0.007 0.000 0.863 92 D CB 1.782 42.583 40.800 0.001 0.000 1.143 92 D HN 0.083 nan 8.370 nan 0.000 0.458 93 P HA -0.056 nan 4.420 nan 0.000 0.221 93 P C 1.429 178.725 177.300 -0.006 0.000 1.155 93 P CA 0.237 63.333 63.100 -0.007 0.000 0.812 93 P CB 0.702 32.403 31.700 0.002 0.000 0.801 94 V N 0.233 120.147 119.914 -0.000 0.000 2.346 94 V HA -0.069 -13.617 4.120 -29.447 0.000 0.244 94 V C 1.550 177.636 176.094 -0.014 0.000 1.037 94 V CA 0.640 62.946 62.300 0.010 0.000 1.029 94 V CB -0.868 30.970 31.823 0.025 0.000 0.663 94 V HN 0.031 nan 8.190 nan 0.000 0.454 95 L N 1.717 122.910 121.223 -0.049 0.000 2.325 95 L HA 0.375 -12.953 4.340 -29.447 0.000 0.284 95 L C 0.072 176.859 176.870 -0.138 0.000 1.089 95 L CA 0.000 54.766 54.840 -0.124 0.000 0.836 95 L CB -0.482 41.480 42.059 -0.161 0.000 1.184 95 L HN 0.288 nan 8.230 nan 0.000 0.444 96 L N 6.898 128.015 121.223 -0.177 0.000 3.746 96 L HA -0.257 -13.585 4.340 -29.447 0.000 0.542 96 L C -1.410 175.370 176.870 -0.151 0.000 1.268 96 L CA -0.476 54.241 54.840 -0.204 0.000 0.818 96 L CB -1.153 40.786 42.059 -0.200 0.000 1.472 96 L HN 0.573 nan 8.230 nan 0.000 0.843 97 P HA -0.218 nan 4.420 nan 0.000 0.212 97 P C 0.492 177.749 177.300 -0.071 0.000 1.128 97 P CA 1.995 65.054 63.100 -0.068 0.000 0.961 97 P CB 0.064 31.743 31.700 -0.036 0.000 0.782 98 N N -1.268 117.380 118.700 -0.086 0.000 2.635 98 N HA 0.309 -12.619 4.740 -29.447 0.000 0.307 98 N C -0.692 174.767 175.510 -0.086 0.000 1.433 98 N CA 0.039 53.051 53.050 -0.064 0.000 0.973 98 N CB -0.211 38.258 38.487 -0.029 0.000 1.304 98 N HN 0.133 nan 8.380 nan 0.000 0.507 99 I N 0.523 121.024 120.570 -0.115 0.000 2.497 99 I HA 0.195 -13.303 4.170 -29.447 0.000 0.284 99 I C -0.158 175.902 176.117 -0.095 0.000 1.060 99 I CA -0.853 60.377 61.300 -0.117 0.000 1.071 99 I CB 1.647 39.536 38.000 -0.185 0.000 1.216 99 I HN 0.058 nan 8.210 nan 0.000 0.442 100 T N 4.679 119.193 114.554 -0.066 0.000 2.856 100 T HA 0.617 -12.701 4.350 -29.447 0.000 0.292 100 T C -0.269 174.399 174.700 -0.054 0.000 0.980 100 T CA -0.634 61.433 62.100 -0.055 0.000 1.091 100 T CB 1.212 70.059 68.868 -0.034 0.000 0.936 100 T HN 0.322 nan 8.240 nan 0.000 0.503 101 L N 3.151 124.339 121.223 -0.058 0.000 2.276 101 L HA 0.618 -12.710 4.340 -29.447 0.000 0.286 101 L C 1.071 177.926 176.870 -0.025 0.000 1.061 101 L CA -0.698 54.108 54.840 -0.056 0.000 0.807 101 L CB 1.022 43.031 42.059 -0.083 0.000 1.177 101 L HN 1.000 nan 8.230 nan 0.000 0.429 102 G N 1.570 110.361 108.800 -0.014 0.000 2.705 102 G HA2 0.737 -12.971 3.960 -29.447 0.000 0.299 102 G HA3 0.737 -12.971 3.960 -29.447 0.000 0.299 102 G C -0.834 174.078 174.900 0.020 0.000 1.315 102 G CA -0.297 44.815 45.100 0.019 0.000 1.045 102 G HN 0.612 nan 8.290 nan 0.000 0.517 103 S N -1.874 113.860 115.700 0.056 0.000 2.596 103 S HA 0.648 -12.550 4.470 -29.447 0.000 0.270 103 S C -1.319 173.331 174.600 0.084 0.000 1.155 103 S CA -0.794 57.432 58.200 0.043 0.000 0.827 103 S CB 2.386 65.605 63.200 0.032 0.000 1.130 103 S HN 0.704 nan 8.310 nan 0.000 0.467 104 E N 1.264 121.518 120.200 0.090 0.000 2.621 104 E HA 0.412 -12.906 4.350 -29.447 0.000 0.263 104 E C -1.455 175.296 176.600 0.251 0.000 1.033 104 E CA -0.447 56.066 56.400 0.188 0.000 0.778 104 E CB 0.689 30.537 29.700 0.245 0.000 1.426 104 E HN 0.698 nan 8.360 nan 0.000 0.394 105 I N 4.001 124.698 120.570 0.211 0.000 2.325 105 I HA 0.393 -13.104 4.170 -29.447 0.000 0.291 105 I C 0.355 176.684 176.117 0.353 0.000 1.019 105 I CA -0.354 61.088 61.300 0.237 0.000 1.302 105 I CB 0.959 39.083 38.000 0.206 0.000 1.401 105 I HN 0.275 nan 8.210 nan 0.000 0.485 106 R N 3.218 123.877 120.500 0.266 0.000 2.854 106 R HA 0.368 -12.960 4.340 -29.447 0.000 0.271 106 R C -1.050 175.331 176.300 0.136 0.000 0.996 106 R CA -1.010 55.217 56.100 0.212 0.000 0.961 106 R CB 1.819 32.082 30.300 -0.062 0.000 1.182 106 R HN 0.445 nan 8.270 nan 0.000 0.479 107 D N 0.112 120.590 120.400 0.130 0.000 2.277 107 D HA 0.054 -12.974 4.640 -29.447 0.000 0.249 107 D C 0.579 176.912 176.300 0.054 0.000 1.134 107 D CA 0.056 54.072 54.000 0.026 0.000 0.863 107 D CB 1.397 42.212 40.800 0.026 0.000 1.143 107 D HN 0.514 nan 8.370 nan 0.000 0.458 108 S N 1.401 117.145 115.700 0.073 0.000 2.502 108 S HA -0.006 -13.204 4.470 -29.447 0.000 0.215 108 S C 1.276 175.961 174.600 0.141 0.000 1.009 108 S CA 0.167 58.415 58.200 0.080 0.000 0.908 108 S CB -0.469 62.769 63.200 0.062 0.000 0.801 108 S HN 0.670 nan 8.310 nan 0.000 0.505 109 c N 1.133 119.836 118.600 0.173 0.000 4.233 109 c HA -0.158 -13.256 4.570 -29.447 0.000 0.292 109 c C 0.736 175.038 174.090 0.354 0.000 1.469 109 c CA 0.479 56.941 56.329 0.221 0.000 2.013 109 c CB -3.106 39.503 42.510 0.164 0.000 1.282 109 c HN 0.903 nan 8.230 nan 0.000 0.796 110 W N 0.061 121.424 121.300 0.104 0.000 6.351 110 W HA -0.199 -13.207 4.660 -29.446 0.000 0.403 110 W C -0.005 176.598 176.519 0.140 0.000 1.540 110 W CA 1.990 59.398 57.345 0.106 0.000 1.055 110 W CB -1.265 28.248 29.460 0.088 0.000 2.721 110 W HN 0.834 nan 8.180 nan 0.000 1.542 111 H N 0.133 119.255 119.070 0.086 0.000 2.947 111 H HA 0.188 -12.925 4.556 -29.448 0.000 0.354 111 H C 0.966 176.291 175.328 -0.005 0.000 1.085 111 H CA 0.418 56.501 56.048 0.059 0.000 1.253 111 H CB 1.659 31.479 29.762 0.095 0.000 1.757 111 H HN -0.182 nan 8.280 nan 0.000 0.523 112 S N 2.155 117.697 115.700 -0.264 0.000 2.374 112 S HA -0.200 -13.398 4.470 -29.447 0.000 0.227 112 S C 2.049 176.676 174.600 0.045 0.000 1.037 112 S CA 1.779 59.909 58.200 -0.116 0.000 1.024 112 S CB 0.055 63.157 63.200 -0.164 0.000 0.861 112 S HN 0.620 nan 8.310 nan 0.000 0.456 113 S N 0.430 116.272 115.700 0.237 0.000 2.368 113 S HA -0.052 -13.250 4.470 -29.447 0.000 0.224 113 S C 1.899 176.578 174.600 0.132 0.000 1.029 113 S CA 1.101 59.424 58.200 0.205 0.000 0.988 113 S CB -0.275 63.077 63.200 0.252 0.000 0.838 113 S HN 0.324 nan 8.310 nan 0.000 0.462 114 V N 2.067 122.081 119.914 0.167 0.000 2.358 114 V HA -0.067 -13.615 4.120 -29.447 0.000 0.246 114 V C 2.790 178.907 176.094 0.038 0.000 1.047 114 V CA 1.602 63.946 62.300 0.073 0.000 1.035 114 V CB -1.274 30.595 31.823 0.077 0.000 0.658 114 V HN 0.571 nan 8.190 nan 0.000 0.452 115 A N 0.015 122.862 122.820 0.045 0.000 1.908 115 A HA -0.217 -13.565 4.320 -29.447 0.000 0.218 115 A C 2.172 179.744 177.584 -0.021 0.000 1.181 115 A CA 2.187 54.222 52.037 -0.003 0.000 0.627 115 A CB -0.587 18.400 19.000 -0.023 0.000 0.818 115 A HN 0.455 nan 8.150 nan 0.000 0.445 116 L N 0.090 121.312 121.223 -0.002 0.000 2.093 116 L HA -0.121 -13.449 4.340 -29.447 0.000 0.208 116 L C 2.276 179.132 176.870 -0.024 0.000 1.085 116 L CA 2.582 57.420 54.840 -0.003 0.000 0.755 116 L CB -0.607 41.460 42.059 0.014 0.000 0.904 116 L HN 0.610 nan 8.230 nan 0.000 0.435 117 E N -1.119 119.069 120.200 -0.021 0.000 2.058 117 E HA -0.260 -13.578 4.350 -29.447 0.000 0.194 117 E C 1.939 178.484 176.600 -0.092 0.000 0.997 117 E CA 1.352 57.730 56.400 -0.037 0.000 0.801 117 E CB -0.006 29.683 29.700 -0.019 0.000 0.746 117 E HN 0.573 nan 8.360 nan 0.000 0.450 118 Q N 0.032 119.754 119.800 -0.130 0.000 2.172 118 Q HA -0.020 -13.348 4.340 -29.447 0.000 0.200 118 Q C 2.286 178.006 176.000 -0.467 0.000 0.964 118 Q CA 0.885 56.523 55.803 -0.275 0.000 0.855 118 Q CB 0.020 28.604 28.738 -0.256 0.000 0.918 118 Q HN 0.169 nan 8.270 nan 0.000 0.444 119 S N 0.842 116.387 115.700 -0.259 0.000 2.402 119 S HA -0.031 -13.229 4.470 -29.447 0.000 0.229 119 S C 1.878 176.426 174.600 -0.087 0.000 1.021 119 S CA 0.425 58.559 58.200 -0.110 0.000 0.974 119 S CB 0.018 63.248 63.200 0.050 0.000 0.800 119 S HN 0.260 nan 8.310 nan 0.000 0.484 120 I N 1.932 122.439 120.570 -0.105 0.000 2.286 120 I HA -0.089 -13.587 4.170 -29.447 0.000 0.248 120 I C 2.283 178.332 176.117 -0.113 0.000 1.115 120 I CA 1.219 62.464 61.300 -0.092 0.000 1.392 120 I CB -1.068 36.898 38.000 -0.055 0.000 1.065 120 I HN 0.266 nan 8.210 nan 0.000 0.418 121 E N 0.336 120.441 120.200 -0.159 0.000 2.150 121 E HA -0.170 -13.488 4.350 -29.447 0.000 0.193 121 E C 2.166 178.726 176.600 -0.067 0.000 0.985 121 E CA 0.958 57.275 56.400 -0.139 0.000 0.814 121 E CB -0.315 29.270 29.700 -0.192 0.000 0.752 121 E HN 0.346 nan 8.360 nan 0.000 0.466 122 F N 0.699 120.594 119.950 -0.092 0.000 2.216 122 F HA -0.129 -13.271 4.527 -29.449 0.000 0.300 122 F C 2.135 177.832 175.800 -0.171 0.000 1.085 122 F CA 0.816 58.749 58.000 -0.110 0.000 1.326 122 F CB -0.436 38.496 39.000 -0.113 0.000 1.027 122 F HN 0.076 nan 8.300 nan 0.000 0.497 123 I N -2.891 117.636 120.570 -0.072 0.000 4.082 123 I HA 0.230 -13.268 4.170 -29.447 0.000 0.337 123 I C 1.061 177.051 176.117 -0.211 0.000 1.352 123 I CA -0.366 60.758 61.300 -0.292 0.000 1.097 123 I CB -0.748 36.736 38.000 -0.860 0.000 1.048 123 I HN -0.187 nan 8.210 nan 0.000 0.393 155 P HA 0.268 nan 4.420 nan 0.000 0.275 155 P C -0.256 177.023 177.300 -0.035 0.000 1.228 155 P CA -0.543 62.550 63.100 -0.012 0.000 0.786 155 P CB 0.599 32.297 31.700 -0.004 0.000 0.927 156 I N 1.836 122.366 120.570 -0.066 0.000 2.598 156 I HA -0.012 -13.510 4.170 -29.447 0.000 0.284 156 I C 1.618 177.667 176.117 -0.114 0.000 1.140 156 I CA 0.108 61.326 61.300 -0.136 0.000 1.420 156 I CB 0.373 38.210 38.000 -0.272 0.000 1.387 156 I HN 0.551 nan 8.210 nan 0.000 0.553 157 A N 5.533 128.289 122.820 -0.106 0.000 1.935 157 A HA 0.428 -12.919 4.320 -29.447 0.000 0.214 157 A C 1.038 178.578 177.584 -0.074 0.000 1.178 157 A CA 1.058 53.055 52.037 -0.067 0.000 0.640 157 A CB -0.090 18.879 19.000 -0.052 0.000 0.825 157 A HN 0.831 nan 8.150 nan 0.000 0.447 158 G N -2.515 106.208 108.800 -0.129 0.000 2.623 158 G HA2 0.499 -13.209 3.960 -29.447 0.000 0.290 158 G HA3 0.499 -13.209 3.960 -29.447 0.000 0.290 158 G C -1.772 172.996 174.900 -0.219 0.000 1.437 158 G CA -0.154 44.870 45.100 -0.127 0.000 0.798 158 G HN 0.430 nan 8.290 nan 0.000 0.488 159 V N 0.953 120.748 119.914 -0.199 0.000 2.735 159 V HA 0.542 -13.005 4.120 -29.447 0.000 0.310 159 V C -0.604 175.399 176.094 -0.152 0.000 1.061 159 V CA -0.883 61.267 62.300 -0.249 0.000 0.913 159 V CB 1.895 33.560 31.823 -0.264 0.000 1.005 159 V HN 0.628 nan 8.190 nan 0.000 0.428 160 I N 3.636 124.119 120.570 -0.146 0.000 2.354 160 I HA 0.771 -12.727 4.170 -29.447 0.000 0.292 160 I C 0.741 176.819 176.117 -0.065 0.000 0.989 160 I CA 0.491 61.757 61.300 -0.058 0.000 1.188 160 I CB 0.564 38.555 38.000 -0.016 0.000 1.342 160 I HN 0.959 nan 8.210 nan 0.000 0.457 161 G N 8.670 117.436 108.800 -0.057 0.000 2.582 161 G HA2 -0.082 -13.790 3.960 -29.447 0.000 0.222 161 G HA3 -0.082 -13.790 3.960 -29.447 0.000 0.222 161 G C -3.127 171.668 174.900 -0.175 0.000 1.311 161 G CA -0.883 44.095 45.100 -0.203 0.000 0.915 161 G HN 0.451 nan 8.290 nan 0.000 0.528 162 P HA 0.362 nan 4.420 nan 0.000 0.282 162 P C 1.160 178.219 177.300 -0.401 0.000 1.287 162 P CA 0.707 63.684 63.100 -0.204 0.000 0.792 162 P CB 0.676 32.267 31.700 -0.181 0.000 1.163 163 G N -0.772 107.837 108.800 -0.319 0.000 2.464 163 G HA2 -0.068 -13.776 3.960 -29.447 0.000 0.217 163 G HA3 -0.068 -13.776 3.960 -29.447 0.000 0.217 163 G C 0.815 175.356 174.900 -0.597 0.000 1.138 163 G CA 0.462 45.349 45.100 -0.355 0.000 0.793 163 G HN 0.607 nan 8.290 nan 0.000 0.539 164 S N -0.435 114.659 115.700 -1.010 0.000 2.554 164 S HA 0.432 -12.766 4.470 -29.447 0.000 0.278 164 S C 1.592 175.921 174.600 -0.451 0.000 1.242 164 S CA -0.072 57.618 58.200 -0.850 0.000 1.051 164 S CB 1.540 63.990 63.200 -1.250 0.000 0.986 164 S HN 0.104 nan 8.310 nan 0.000 0.502 165 S N 3.357 118.890 115.700 -0.278 0.000 2.356 165 S HA -0.088 -13.286 4.470 -29.447 0.000 0.223 165 S C 2.142 176.590 174.600 -0.253 0.000 1.032 165 S CA 1.687 59.749 58.200 -0.230 0.000 1.005 165 S CB -0.448 62.696 63.200 -0.092 0.000 0.867 165 S HN 0.767 nan 8.310 nan 0.000 0.449 166 S N 1.054 116.642 115.700 -0.186 0.000 2.353 166 S HA -0.089 -13.287 4.470 -29.447 0.000 0.222 166 S C 2.049 176.522 174.600 -0.212 0.000 1.035 166 S CA 1.322 59.423 58.200 -0.165 0.000 1.025 166 S CB -0.451 62.688 63.200 -0.101 0.000 0.902 166 S HN 0.342 nan 8.310 nan 0.000 0.440 167 V N 2.041 121.787 119.914 -0.280 0.000 2.407 167 V HA -0.193 -13.741 4.120 -29.447 0.000 0.248 167 V C 2.606 178.563 176.094 -0.228 0.000 1.055 167 V CA 1.632 63.770 62.300 -0.270 0.000 1.049 167 V CB -1.267 30.329 31.823 -0.379 0.000 0.662 167 V HN 0.538 nan 8.190 nan 0.000 0.455 168 A N -0.079 122.578 122.820 -0.271 0.000 1.933 168 A HA -0.169 -13.517 4.320 -29.447 0.000 0.218 168 A C 2.201 179.629 177.584 -0.260 0.000 1.175 168 A CA 1.853 53.753 52.037 -0.229 0.000 0.628 168 A CB -0.529 18.322 19.000 -0.248 0.000 0.814 168 A HN 0.512 nan 8.150 nan 0.000 0.444 169 I N -0.853 119.515 120.570 -0.337 0.000 2.226 169 I HA -0.271 -13.769 4.170 -29.447 0.000 0.245 169 I C 2.760 178.805 176.117 -0.121 0.000 1.100 169 I CA 1.748 62.842 61.300 -0.343 0.000 1.374 169 I CB -0.250 37.552 38.000 -0.330 0.000 1.057 169 I HN 0.426 nan 8.210 nan 0.000 0.413 170 Q N 0.974 120.713 119.800 -0.101 0.000 2.050 170 Q HA -0.156 -13.484 4.340 -29.447 0.000 0.202 170 Q C 2.079 178.074 176.000 -0.009 0.000 0.980 170 Q CA 2.047 57.826 55.803 -0.041 0.000 0.840 170 Q CB -0.406 28.298 28.738 -0.057 0.000 0.898 170 Q HN 0.339 nan 8.270 nan 0.000 0.424 171 V N 0.603 120.503 119.914 -0.024 0.000 2.307 171 V HA -0.237 -13.785 4.120 -29.447 0.000 0.245 171 V C 2.380 178.510 176.094 0.060 0.000 1.045 171 V CA 1.972 64.285 62.300 0.022 0.000 1.024 171 V CB -0.781 31.051 31.823 0.016 0.000 0.651 171 V HN 0.457 nan 8.190 nan 0.000 0.449 172 Q N 1.056 120.888 119.800 0.053 0.000 2.124 172 Q HA -0.207 -13.535 4.340 -29.447 0.000 0.202 172 Q C 1.814 177.903 176.000 0.148 0.000 0.977 172 Q CA 2.263 58.141 55.803 0.124 0.000 0.850 172 Q CB -0.749 28.055 28.738 0.110 0.000 0.901 172 Q HN 0.752 nan 8.270 nan 0.000 0.429 173 N N -0.869 117.907 118.700 0.126 0.000 2.272 173 N HA -0.149 -13.077 4.740 -29.447 0.000 0.185 173 N C 1.362 176.933 175.510 0.101 0.000 1.014 173 N CA 0.973 54.094 53.050 0.120 0.000 0.870 173 N CB -0.050 38.495 38.487 0.096 0.000 0.975 173 N HN 0.259 nan 8.380 nan 0.000 0.433 174 L N 0.594 121.884 121.223 0.112 0.000 2.200 174 L HA 0.117 -13.211 4.340 -29.447 0.000 0.200 174 L C 1.752 178.754 176.870 0.221 0.000 1.072 174 L CA 0.973 55.909 54.840 0.160 0.000 0.787 174 L CB -0.327 41.815 42.059 0.138 0.000 0.957 174 L HN 0.073 nan 8.230 nan 0.000 0.459 175 L N 0.215 121.532 121.223 0.157 0.000 2.042 175 L HA -0.264 -13.592 4.340 -29.447 0.000 0.210 175 L C 2.754 179.647 176.870 0.039 0.000 1.076 175 L CA 1.958 56.874 54.840 0.127 0.000 0.749 175 L CB -0.925 41.181 42.059 0.078 0.000 0.893 175 L HN 0.563 nan 8.230 nan 0.000 0.432 176 Q N 0.421 120.226 119.800 0.009 0.000 2.234 176 Q HA -0.199 -13.527 4.340 -29.447 0.000 0.206 176 Q C 2.065 177.936 176.000 -0.215 0.000 0.980 176 Q CA 1.451 57.164 55.803 -0.150 0.000 0.869 176 Q CB -0.407 28.388 28.738 0.095 0.000 0.912 176 Q HN 0.545 nan 8.270 nan 0.000 0.436 177 L N -0.686 120.477 121.223 -0.099 0.000 2.275 177 L HA -0.012 -13.340 4.340 -29.447 0.000 0.215 177 L C 0.937 177.502 176.870 -0.509 0.000 1.119 177 L CA 0.683 55.358 54.840 -0.275 0.000 0.790 177 L CB -0.077 41.805 42.059 -0.295 0.000 0.919 177 L HN 0.186 nan 8.230 nan 0.000 0.443 178 F N -1.153 118.696 119.950 -0.168 0.000 2.668 178 F HA 0.170 -12.970 4.527 -29.445 0.000 0.301 178 F C 0.223 175.877 175.800 -0.243 0.000 1.106 178 F CA -0.800 57.110 58.000 -0.150 0.000 1.289 178 F CB -0.090 38.857 39.000 -0.090 0.000 1.006 178 F HN -0.047 nan 8.300 nan 0.000 0.535 179 D N 1.416 121.589 120.400 -0.378 0.000 2.708 179 D HA -0.217 -13.245 4.640 -29.447 0.000 0.236 179 D C -0.189 175.850 176.300 -0.434 0.000 1.146 179 D CA 0.761 54.312 54.000 -0.749 0.000 0.662 179 D CB -1.310 39.361 40.800 -0.215 0.000 1.059 179 D HN 0.298 nan 8.370 nan 0.000 0.428 180 I N 1.297 121.666 120.570 -0.335 0.000 2.307 180 I HA 0.209 -13.289 4.170 -29.447 0.000 0.289 180 I C -1.823 174.329 176.117 0.059 0.000 1.021 180 I CA -1.827 59.430 61.300 -0.072 0.000 1.224 180 I CB 1.442 39.408 38.000 -0.056 0.000 1.376 180 I HN -0.271 nan 8.210 nan 0.000 0.470 181 P HA -0.001 nan 4.420 nan 0.000 0.269 181 P C -1.142 176.181 177.300 0.039 0.000 1.209 181 P CA -0.180 63.042 63.100 0.205 0.000 0.776 181 P CB 0.976 32.750 31.700 0.124 0.000 0.876 182 Q N 2.152 121.953 119.800 0.002 0.000 2.323 182 Q HA 0.555 -12.773 4.340 -29.447 0.000 0.271 182 Q C -1.411 174.428 176.000 -0.268 0.000 1.048 182 Q CA -0.722 55.035 55.803 -0.078 0.000 0.792 182 Q CB 1.329 30.093 28.738 0.044 0.000 1.280 182 Q HN 0.393 nan 8.270 nan 0.000 0.441 183 I N 2.822 123.241 120.570 -0.252 0.000 2.418 183 I HA 0.584 -12.914 4.170 -29.447 0.000 0.287 183 I C -0.339 175.621 176.117 -0.261 0.000 1.008 183 I CA -0.823 60.285 61.300 -0.320 0.000 1.104 183 I CB 1.824 39.737 38.000 -0.146 0.000 1.264 183 I HN 0.652 nan 8.210 nan 0.000 0.438 184 A N 5.039 127.616 122.820 -0.406 0.000 2.295 184 A HA 0.607 -12.741 4.320 -29.447 0.000 0.318 184 A C -0.327 177.142 177.584 -0.192 0.000 1.134 184 A CA -0.306 51.521 52.037 -0.350 0.000 0.827 184 A CB 0.469 19.334 19.000 -0.225 0.000 1.136 184 A HN 0.795 nan 8.150 nan 0.000 0.493 185 Y N -0.791 119.501 120.300 -0.013 0.000 2.500 185 Y HA 0.363 -12.752 4.550 -29.442 0.000 0.246 185 Y C 0.932 176.775 175.900 -0.094 0.000 1.146 185 Y CA 0.222 58.325 58.100 0.006 0.000 1.230 185 Y CB -0.095 38.433 38.460 0.114 0.000 1.214 185 Y HN 0.579 nan 8.280 nan 0.000 0.526 186 S N -0.998 114.576 115.700 -0.210 0.000 2.702 186 S HA 0.528 -12.670 4.470 -29.447 0.000 0.257 186 S C 0.449 174.956 174.600 -0.154 0.000 0.981 186 S CA -0.023 58.105 58.200 -0.119 0.000 1.414 186 S CB -0.566 62.675 63.200 0.068 0.000 1.239 186 S HN 0.414 nan 8.310 nan 0.000 0.676 187 A N 2.654 125.369 122.820 -0.175 0.000 2.376 187 A HA 0.566 -12.782 4.320 -29.447 0.000 0.298 187 A C 1.150 178.727 177.584 -0.013 0.000 1.271 187 A CA 0.283 52.254 52.037 -0.109 0.000 0.926 187 A CB -0.221 18.737 19.000 -0.071 0.000 1.141 187 A HN 0.637 nan 8.150 nan 0.000 0.539 188 T N -0.244 114.318 114.554 0.012 0.000 3.069 188 T HA 0.161 -13.157 4.350 -29.447 0.000 0.252 188 T C 0.930 175.703 174.700 0.122 0.000 1.053 188 T CA 0.461 62.617 62.100 0.094 0.000 0.964 188 T CB -0.252 68.719 68.868 0.172 0.000 1.005 188 T HN 0.632 nan 8.240 nan 0.000 0.532 189 S N 0.819 116.568 115.700 0.082 0.000 2.558 189 S HA 0.138 -13.060 4.470 -29.447 0.000 0.293 189 S C 1.403 175.991 174.600 -0.020 0.000 1.292 189 S CA -0.507 57.708 58.200 0.024 0.000 1.063 189 S CB -0.315 62.851 63.200 -0.056 0.000 0.831 189 S HN 0.418 nan 8.310 nan 0.000 0.499 190 I N 3.388 123.944 120.570 -0.024 0.000 2.361 190 I HA -0.158 -13.656 4.170 -29.447 0.000 0.251 190 I C 1.710 177.819 176.117 -0.014 0.000 1.133 190 I CA 1.058 62.349 61.300 -0.015 0.000 1.413 190 I CB -0.286 37.692 38.000 -0.037 0.000 1.073 190 I HN 0.625 nan 8.210 nan 0.000 0.424 191 D N 0.917 121.293 120.400 -0.039 0.000 2.178 191 D HA -0.143 -13.171 4.640 -29.447 0.000 0.201 191 D C 2.185 178.510 176.300 0.042 0.000 0.980 191 D CA 1.176 55.182 54.000 0.010 0.000 0.842 191 D CB -0.257 40.544 40.800 0.002 0.000 0.948 191 D HN 0.333 nan 8.370 nan 0.000 0.472 192 L N 0.604 121.721 121.223 -0.176 0.000 2.549 192 L HA -0.069 -13.397 4.340 -29.447 0.000 0.229 192 L C 1.979 178.864 176.870 0.025 0.000 1.158 192 L CA 0.439 55.063 54.840 -0.361 0.000 0.842 192 L CB -0.110 41.446 42.059 -0.837 0.000 0.952 192 L HN -0.114 nan 8.230 nan 0.000 0.452 193 S N -1.490 114.261 115.700 0.086 0.000 2.561 193 S HA -0.064 -13.262 4.470 -29.447 0.000 0.225 193 S C 0.696 175.371 174.600 0.125 0.000 0.977 193 S CA 0.129 58.404 58.200 0.124 0.000 0.926 193 S CB -0.268 62.983 63.200 0.086 0.000 0.769 193 S HN 0.325 nan 8.310 nan 0.000 0.533 194 D N 2.051 122.541 120.400 0.149 0.000 2.359 194 D HA 0.097 -12.931 4.640 -29.447 0.000 0.250 194 D C 0.717 177.052 176.300 0.058 0.000 1.264 194 D CA -0.054 53.992 54.000 0.076 0.000 0.911 194 D CB 0.500 41.315 40.800 0.025 0.000 1.056 194 D HN -0.145 nan 8.370 nan 0.000 0.499 195 K N 1.735 122.159 120.400 0.041 0.000 2.439 195 K HA -0.043 -13.391 4.320 -29.447 0.000 0.197 195 K C 1.772 178.353 176.600 -0.032 0.000 1.041 195 K CA 0.547 56.851 56.287 0.029 0.000 0.970 195 K CB -0.376 32.137 32.500 0.022 0.000 0.773 195 K HN 0.559 nan 8.250 nan 0.000 0.479 196 T N -1.691 112.820 114.554 -0.072 0.000 2.942 196 T HA 0.034 -13.284 4.350 -29.447 0.000 0.265 196 T C 1.946 176.546 174.700 -0.167 0.000 1.062 196 T CA 0.570 62.614 62.100 -0.093 0.000 1.139 196 T CB -0.079 68.738 68.868 -0.085 0.000 0.883 196 T HN 0.074 nan 8.240 nan 0.000 0.468 197 L N -1.578 119.450 121.223 -0.325 0.000 2.408 197 L HA 0.302 -13.026 4.340 -29.447 0.000 0.215 197 L C 0.398 176.821 176.870 -0.744 0.000 1.081 197 L CA 0.330 54.787 54.840 -0.637 0.000 0.840 197 L CB 0.232 41.661 42.059 -1.050 0.000 1.002 197 L HN 0.223 nan 8.230 nan 0.000 0.468 198 Y N -0.721 119.586 120.300 0.012 0.000 2.516 198 Y HA 0.235 -12.882 4.550 -29.445 0.000 0.341 198 Y C 1.276 177.239 175.900 0.105 0.000 0.912 198 Y CA -1.103 57.025 58.100 0.046 0.000 1.167 198 Y CB -0.088 38.346 38.460 -0.043 0.000 1.195 198 Y HN -0.083 nan 8.280 nan 0.000 0.610 199 K N -0.044 120.455 120.400 0.165 0.000 2.074 199 K HA -0.208 -13.556 4.320 -29.447 0.000 0.209 199 K C 0.277 176.866 176.600 -0.019 0.000 1.048 199 K CA 1.858 58.182 56.287 0.062 0.000 0.926 199 K CB -0.058 32.460 32.500 0.029 0.000 0.713 199 K HN 0.481 nan 8.250 nan 0.000 0.444 200 Y N -0.602 119.767 120.300 0.114 0.000 2.537 200 Y HA 0.138 -12.981 4.550 -29.447 0.000 0.303 200 Y C -0.258 175.705 175.900 0.106 0.000 1.176 200 Y CA -0.353 57.795 58.100 0.080 0.000 1.273 200 Y CB 0.028 38.531 38.460 0.071 0.000 1.110 200 Y HN -0.014 nan 8.280 nan 0.000 0.518 201 F N 2.205 122.196 119.950 0.067 0.000 2.469 201 F HA 0.663 -12.479 4.527 -29.448 0.000 0.332 201 F C -0.752 175.009 175.800 -0.064 0.000 1.103 201 F CA -1.475 56.528 58.000 0.005 0.000 0.979 201 F CB 0.778 39.787 39.000 0.015 0.000 1.137 201 F HN -0.126 nan 8.300 nan 0.000 0.463 202 L N 3.994 124.683 121.223 -0.890 0.000 2.491 202 L HA 0.820 -12.508 4.340 -29.447 0.000 0.254 202 L C -1.654 174.686 176.870 -0.882 0.000 1.048 202 L CA -1.334 53.092 54.840 -0.689 0.000 0.855 202 L CB 2.521 44.184 42.059 -0.661 0.000 1.466 202 L HN 0.768 nan 8.230 nan 0.000 0.409 203 R N -0.269 120.018 120.500 -0.354 0.000 2.692 203 R HA 0.573 -12.755 4.340 -29.447 0.000 0.269 203 R C -0.385 176.020 176.300 0.176 0.000 1.030 203 R CA -0.487 55.516 56.100 -0.161 0.000 0.882 203 R CB 1.785 31.994 30.300 -0.152 0.000 1.250 203 R HN 0.584 nan 8.270 nan 0.000 0.465 204 V N -1.343 118.646 119.914 0.126 0.000 3.596 204 V HA 0.245 -13.303 4.120 -29.447 0.000 0.289 204 V C 0.506 176.542 176.094 -0.096 0.000 1.336 204 V CA 0.210 62.571 62.300 0.102 0.000 1.137 204 V CB -0.188 31.777 31.823 0.238 0.000 0.966 204 V HN 0.458 nan 8.190 nan 0.000 0.428 205 V N -2.811 116.974 119.914 -0.215 0.000 2.815 205 V HA 0.778 -12.770 4.120 -29.447 0.000 0.314 205 V C -2.677 173.307 176.094 -0.183 0.000 1.064 205 V CA -2.556 59.514 62.300 -0.383 0.000 0.952 205 V CB 1.940 33.425 31.823 -0.564 0.000 1.020 205 V HN 0.137 nan 8.190 nan 0.000 0.439 206 P HA 0.241 nan 4.420 nan 0.000 0.278 206 P C -0.015 177.314 177.300 0.048 0.000 1.238 206 P CA 0.119 63.190 63.100 -0.049 0.000 0.794 206 P CB 1.467 33.134 31.700 -0.055 0.000 0.955 207 S N 1.125 116.871 115.700 0.076 0.000 2.600 207 S HA 0.072 -13.126 4.470 -29.447 0.000 0.265 207 S C 0.757 175.446 174.600 0.148 0.000 1.325 207 S CA -0.214 58.047 58.200 0.102 0.000 1.002 207 S CB -0.059 63.189 63.200 0.080 0.000 0.921 207 S HN 0.342 nan 8.310 nan 0.000 0.554 208 D N 1.315 121.801 120.400 0.144 0.000 2.371 208 D HA 0.031 -12.997 4.640 -29.447 0.000 0.234 208 D C 1.423 177.770 176.300 0.077 0.000 1.049 208 D CA 0.524 54.622 54.000 0.163 0.000 0.907 208 D CB -0.540 40.382 40.800 0.203 0.000 0.891 208 D HN 0.659 nan 8.370 nan 0.000 0.531 209 T N 0.582 115.175 114.554 0.065 0.000 2.788 209 T HA -0.081 -13.399 4.350 -29.447 0.000 0.268 209 T C 2.119 176.848 174.700 0.049 0.000 1.044 209 T CA 0.671 62.797 62.100 0.042 0.000 1.139 209 T CB 0.084 68.989 68.868 0.061 0.000 0.867 209 T HN 0.223 nan 8.240 nan 0.000 0.454 210 L N 0.404 121.684 121.223 0.094 0.000 2.068 210 L HA -0.001 -13.329 4.340 -29.447 0.000 0.204 210 L C 2.853 179.554 176.870 -0.282 0.000 1.076 210 L CA 1.140 56.005 54.840 0.042 0.000 0.753 210 L CB -0.618 41.639 42.059 0.330 0.000 0.910 210 L HN 0.220 nan 8.230 nan 0.000 0.439 211 Q N 0.440 120.126 119.800 -0.189 0.000 2.135 211 Q HA -0.235 -13.563 4.340 -29.447 0.000 0.204 211 Q C 2.254 178.101 176.000 -0.255 0.000 0.981 211 Q CA 1.850 57.328 55.803 -0.541 0.000 0.856 211 Q CB -0.053 28.504 28.738 -0.301 0.000 0.902 211 Q HN 0.514 nan 8.270 nan 0.000 0.425 212 A N 0.653 123.478 122.820 0.008 0.000 1.933 212 A HA -0.212 -13.560 4.320 -29.447 0.000 0.218 212 A C 2.032 179.644 177.584 0.047 0.000 1.175 212 A CA 1.614 53.741 52.037 0.150 0.000 0.628 212 A CB -0.517 18.526 19.000 0.071 0.000 0.814 212 A HN 0.325 nan 8.150 nan 0.000 0.444 213 R N 0.108 120.538 120.500 -0.117 0.000 2.075 213 R HA 0.021 -13.307 4.340 -29.447 0.000 0.232 213 R C 2.145 178.285 176.300 -0.268 0.000 1.126 213 R CA 1.833 57.867 56.100 -0.111 0.000 0.963 213 R CB -0.776 29.509 30.300 -0.026 0.000 0.858 213 R HN 0.373 nan 8.270 nan 0.000 0.435 214 A N 0.371 122.714 122.820 -0.796 0.000 1.902 214 A HA -0.152 -13.500 4.320 -29.447 0.000 0.217 214 A C 2.249 179.653 177.584 -0.299 0.000 1.181 214 A CA 1.784 53.218 52.037 -1.005 0.000 0.623 214 A CB -0.492 17.693 19.000 -1.358 0.000 0.818 214 A HN 0.405 nan 8.150 nan 0.000 0.443 215 M N -1.348 118.147 119.600 -0.175 0.000 2.117 215 M HA -0.117 -13.305 4.480 -29.447 0.000 0.262 215 M C 2.193 178.656 176.300 0.273 0.000 1.065 215 M CA 1.358 56.677 55.300 0.032 0.000 1.114 215 M CB -0.420 32.186 32.600 0.009 0.000 1.361 215 M HN 0.456 nan 8.290 nan 0.000 0.408 216 L N 0.835 122.255 121.223 0.328 0.000 2.056 216 L HA -0.175 -13.503 4.340 -29.447 0.000 0.207 216 L C 1.675 178.659 176.870 0.190 0.000 1.078 216 L CA 1.991 57.000 54.840 0.283 0.000 0.749 216 L CB -0.780 41.285 42.059 0.011 0.000 0.901 216 L HN 0.180 nan 8.230 nan 0.000 0.433 217 D N -0.273 120.218 120.400 0.153 0.000 2.149 217 D HA -0.197 -13.225 4.640 -29.447 0.000 0.198 217 D C 2.342 178.731 176.300 0.148 0.000 0.990 217 D CA 1.727 55.825 54.000 0.164 0.000 0.839 217 D CB -0.119 40.846 40.800 0.275 0.000 0.948 217 D HN 0.430 nan 8.370 nan 0.000 0.460 218 I N 0.383 121.066 120.570 0.188 0.000 2.179 218 I HA -0.230 -13.728 4.170 -29.447 0.000 0.242 218 I C 2.398 178.701 176.117 0.309 0.000 1.088 218 I CA 0.618 62.063 61.300 0.242 0.000 1.357 218 I CB -0.173 37.993 38.000 0.278 0.000 1.051 218 I HN -0.102 nan 8.210 nan 0.000 0.409 219 V N 0.994 121.142 119.914 0.388 0.000 2.343 219 V HA -0.299 -13.847 4.120 -29.447 0.000 0.247 219 V C 2.412 178.665 176.094 0.265 0.000 1.051 219 V CA 1.886 64.508 62.300 0.536 0.000 1.036 219 V CB -0.705 31.435 31.823 0.528 0.000 0.654 219 V HN 0.398 nan 8.190 nan 0.000 0.451 220 K N -0.130 120.357 120.400 0.145 0.000 2.057 220 K HA -0.220 -13.568 4.320 -29.447 0.000 0.207 220 K C 2.310 178.847 176.600 -0.105 0.000 1.049 220 K CA 1.573 57.883 56.287 0.037 0.000 0.931 220 K CB -0.284 32.237 32.500 0.036 0.000 0.714 220 K HN 0.231 nan 8.250 nan 0.000 0.440 221 R N 0.846 121.234 120.500 -0.187 0.000 2.112 221 R HA -0.198 -13.526 4.340 -29.447 0.000 0.242 221 R C 0.886 176.744 176.300 -0.738 0.000 1.137 221 R CA 1.797 57.614 56.100 -0.472 0.000 0.944 221 R CB -0.489 29.433 30.300 -0.629 0.000 0.857 221 R HN 0.271 nan 8.270 nan 0.000 0.435 222 Y N 0.853 120.863 120.300 -0.483 0.000 2.718 222 Y HA 0.263 -12.855 4.550 -29.447 0.000 0.322 222 Y C 0.074 175.537 175.900 -0.728 0.000 1.122 222 Y CA -0.400 57.230 58.100 -0.783 0.000 1.348 222 Y CB -0.145 37.375 38.460 -1.567 0.000 1.174 222 Y HN 0.168 nan 8.280 nan 0.000 0.523 223 N N -1.307 117.228 118.700 -0.275 0.000 2.666 223 N HA -0.236 -13.164 4.740 -29.447 0.000 0.248 223 N C -1.052 174.500 175.510 0.069 0.000 1.118 223 N CA 0.801 53.801 53.050 -0.083 0.000 0.722 223 N CB -0.976 37.479 38.487 -0.053 0.000 1.050 223 N HN 0.448 nan 8.380 nan 0.000 0.550 224 W N 0.817 122.212 121.300 0.157 0.000 2.304 224 W HA 0.194 -12.814 4.660 -29.447 0.000 0.313 224 W C 1.791 178.399 176.519 0.149 0.000 1.323 224 W CA 0.217 57.659 57.345 0.161 0.000 1.223 224 W CB -0.028 29.538 29.460 0.177 0.000 1.237 224 W HN 0.108 nan 8.180 nan 0.000 0.535 225 T N -0.449 114.332 114.554 0.378 0.000 2.971 225 T HA 0.060 -13.258 4.350 -29.447 0.000 0.252 225 T C -0.369 174.530 174.700 0.332 0.000 1.022 225 T CA 0.307 62.575 62.100 0.280 0.000 0.980 225 T CB -0.046 68.943 68.868 0.202 0.000 1.044 225 T HN 0.139 nan 8.240 nan 0.000 0.501 226 Y N 2.928 123.327 120.300 0.166 0.000 2.363 226 Y HA 0.596 -12.521 4.550 -29.446 0.000 0.325 226 Y C -0.741 175.216 175.900 0.095 0.000 0.984 226 Y CA -1.986 56.184 58.100 0.116 0.000 1.248 226 Y CB 1.461 39.979 38.460 0.097 0.000 1.116 226 Y HN 0.250 nan 8.280 nan 0.000 0.470 227 V N 1.253 121.117 119.914 -0.083 0.000 3.001 227 V HA 0.782 -12.766 4.120 -29.447 0.000 0.314 227 V C -0.529 175.448 176.094 -0.195 0.000 1.099 227 V CA -0.702 61.531 62.300 -0.112 0.000 0.989 227 V CB 1.907 33.743 31.823 0.022 0.000 1.040 227 V HN 0.579 nan 8.190 nan 0.000 0.434 228 S N 1.290 116.886 115.700 -0.173 0.000 2.651 228 S HA 0.916 -12.282 4.470 -29.447 0.000 0.291 228 S C -0.060 174.459 174.600 -0.135 0.000 1.141 228 S CA -0.017 58.092 58.200 -0.152 0.000 1.027 228 S CB 1.506 64.625 63.200 -0.135 0.000 1.043 228 S HN 1.625 nan 8.310 nan 0.000 0.530 229 A N 1.708 124.447 122.820 -0.136 0.000 2.374 229 A HA 0.780 -12.568 4.320 -29.447 0.000 0.305 229 A C -1.272 176.228 177.584 -0.139 0.000 1.053 229 A CA -0.567 51.395 52.037 -0.125 0.000 0.726 229 A CB 1.067 20.035 19.000 -0.053 0.000 1.229 229 A HN 0.586 nan 8.150 nan 0.000 0.431 230 V N 4.508 124.353 119.914 -0.114 0.000 2.760 230 V HA 0.641 -12.907 4.120 -29.447 0.000 0.309 230 V C -0.666 175.410 176.094 -0.030 0.000 1.077 230 V CA -0.579 61.650 62.300 -0.119 0.000 0.910 230 V CB 1.920 33.662 31.823 -0.135 0.000 1.008 230 V HN 1.138 nan 8.190 nan 0.000 0.424 231 H N 0.507 119.507 119.070 -0.117 0.000 2.980 231 H HA 0.550 -12.563 4.556 -29.447 0.000 0.367 231 H C -1.101 174.168 175.328 -0.097 0.000 1.206 231 H CA -0.710 55.285 56.048 -0.090 0.000 1.126 231 H CB 2.028 31.722 29.762 -0.115 0.000 1.838 231 H HN 0.451 nan 8.280 nan 0.000 0.552 232 T N 2.646 117.222 114.554 0.036 0.000 2.832 232 T HA 0.056 -13.262 4.350 -29.447 0.000 0.296 232 T C 0.324 175.008 174.700 -0.026 0.000 0.968 232 T CA -0.568 61.524 62.100 -0.013 0.000 1.107 232 T CB 0.671 69.629 68.868 0.151 0.000 0.916 232 T HN 0.384 nan 8.240 nan 0.000 0.517 233 E N 1.794 121.820 120.200 -0.289 0.000 2.502 233 E HA 0.353 -12.965 4.350 -29.447 0.000 0.261 233 E C 0.730 177.239 176.600 -0.151 0.000 0.974 233 E CA 0.703 56.861 56.400 -0.403 0.000 0.936 233 E CB 0.562 29.525 29.700 -1.228 0.000 0.926 233 E HN 0.986 nan 8.360 nan 0.000 0.459 234 G N 2.620 111.389 108.800 -0.052 0.000 2.357 234 G HA2 -0.207 -13.915 3.960 -29.447 0.000 0.643 234 G HA3 -0.207 -13.915 3.960 -29.447 0.000 0.643 234 G C 0.482 175.394 174.900 0.020 0.000 1.358 234 G CA -0.171 44.940 45.100 0.018 0.000 0.986 234 G HN 0.516 nan 8.290 nan 0.000 0.620 235 N N -0.993 117.711 118.700 0.006 0.000 2.166 235 N HA -0.166 -13.094 4.740 -29.447 0.000 0.186 235 N C 1.900 177.415 175.510 0.007 0.000 1.019 235 N CA 2.297 55.332 53.050 -0.025 0.000 0.856 235 N CB -0.169 38.281 38.487 -0.063 0.000 0.993 235 N HN 0.642 nan 8.380 nan 0.000 0.426 236 Y N 1.166 121.445 120.300 -0.036 0.000 2.089 236 Y HA -0.060 -13.176 4.550 -29.444 0.000 0.282 236 Y C 2.429 178.353 175.900 0.040 0.000 1.139 236 Y CA 2.245 60.359 58.100 0.023 0.000 1.123 236 Y CB -1.003 37.520 38.460 0.105 0.000 0.980 236 Y HN -0.004 nan 8.280 nan 0.000 0.493 237 G N -0.568 108.138 108.800 -0.158 0.000 2.418 237 G HA2 -0.282 -13.990 3.960 -29.447 0.000 0.217 237 G HA3 -0.282 -13.990 3.960 -29.447 0.000 0.217 237 G C 1.589 176.217 174.900 -0.452 0.000 1.158 237 G CA 0.884 45.850 45.100 -0.224 0.000 0.771 237 G HN 0.526 nan 8.290 nan 0.000 0.545 238 E N 0.048 120.017 120.200 -0.384 0.000 2.051 238 E HA -0.118 -13.435 4.350 -29.447 0.000 0.192 238 E C 2.654 178.962 176.600 -0.486 0.000 0.991 238 E CA 1.222 57.268 56.400 -0.589 0.000 0.799 238 E CB -0.200 29.346 29.700 -0.256 0.000 0.748 238 E HN 0.357 nan 8.360 nan 0.000 0.449 239 S N -0.897 114.588 115.700 -0.359 0.000 2.383 239 S HA -0.064 -13.262 4.470 -29.447 0.000 0.227 239 S C 1.921 176.235 174.600 -0.478 0.000 1.026 239 S CA 1.283 59.293 58.200 -0.317 0.000 0.981 239 S CB -0.449 62.630 63.200 -0.201 0.000 0.818 239 S HN 0.442 nan 8.310 nan 0.000 0.472 240 G N 1.121 109.458 108.800 -0.771 0.000 2.404 240 G HA2 -0.190 -13.898 3.960 -29.447 0.000 0.215 240 G HA3 -0.190 -13.898 3.960 -29.447 0.000 0.215 240 G C 1.405 175.515 174.900 -1.316 0.000 1.174 240 G CA 1.206 45.400 45.100 -1.510 0.000 0.780 240 G HN 0.520 nan 8.290 nan 0.000 0.537 241 M N 1.088 120.111 119.600 -0.962 0.000 2.175 241 M HA 0.038 -13.150 4.480 -29.447 0.000 0.264 241 M C 1.714 177.852 176.300 -0.271 0.000 1.063 241 M CA 1.341 56.356 55.300 -0.475 0.000 1.119 241 M CB -0.411 31.931 32.600 -0.431 0.000 1.377 241 M HN 0.062 nan 8.290 nan 0.000 0.415 242 D N 0.136 120.334 120.400 -0.336 0.000 2.117 242 D HA -0.076 -13.104 4.640 -29.447 0.000 0.197 242 D C 1.982 178.188 176.300 -0.157 0.000 0.987 242 D CA 1.752 55.626 54.000 -0.211 0.000 0.829 242 D CB -0.392 40.282 40.800 -0.210 0.000 0.961 242 D HN 0.482 nan 8.370 nan 0.000 0.460 243 A N 0.286 122.989 122.820 -0.196 0.000 1.902 243 A HA -0.163 -13.511 4.320 -29.447 0.000 0.217 243 A C 2.127 179.665 177.584 -0.076 0.000 1.181 243 A CA 1.014 52.970 52.037 -0.135 0.000 0.623 243 A CB -1.001 17.905 19.000 -0.156 0.000 0.818 243 A HN 0.265 nan 8.150 nan 0.000 0.443 244 F N 0.821 120.651 119.950 -0.200 0.000 2.102 244 F HA -0.159 -13.299 4.527 -29.445 0.000 0.298 244 F C 2.132 177.885 175.800 -0.078 0.000 1.105 244 F CA 2.213 60.150 58.000 -0.106 0.000 1.239 244 F CB -0.166 38.792 39.000 -0.070 0.000 0.991 244 F HN 0.118 nan 8.300 nan 0.000 0.474 245 K N -0.007 120.389 120.400 -0.007 0.000 2.147 245 K HA -0.232 -13.580 4.320 -29.447 0.000 0.205 245 K C 2.113 178.623 176.600 -0.150 0.000 1.049 245 K CA 1.625 57.862 56.287 -0.083 0.000 0.936 245 K CB -0.334 32.161 32.500 -0.008 0.000 0.722 245 K HN 0.459 nan 8.250 nan 0.000 0.446 246 E N 1.235 121.357 120.200 -0.130 0.000 2.072 246 E HA -0.169 -13.486 4.350 -29.447 0.000 0.191 246 E C 1.951 178.469 176.600 -0.136 0.000 0.985 246 E CA 0.789 57.122 56.400 -0.111 0.000 0.801 246 E CB 0.045 29.692 29.700 -0.088 0.000 0.750 246 E HN 0.209 nan 8.360 nan 0.000 0.452 247 L N 0.451 121.562 121.223 -0.187 0.000 2.046 247 L HA -0.140 -13.468 4.340 -29.447 0.000 0.208 247 L C 2.738 179.463 176.870 -0.241 0.000 1.077 247 L CA 1.033 55.756 54.840 -0.195 0.000 0.747 247 L CB -0.548 41.380 42.059 -0.217 0.000 0.896 247 L HN 0.224 nan 8.230 nan 0.000 0.432 248 A N 0.203 122.790 122.820 -0.388 0.000 1.908 248 A HA -0.211 -13.559 4.320 -29.447 0.000 0.218 248 A C 2.542 180.033 177.584 -0.155 0.000 1.181 248 A CA 1.886 53.725 52.037 -0.330 0.000 0.627 248 A CB -0.733 18.012 19.000 -0.424 0.000 0.818 248 A HN 0.414 nan 8.150 nan 0.000 0.445 249 A N -0.747 121.997 122.820 -0.128 0.000 1.902 249 A HA -0.224 -13.572 4.320 -29.447 0.000 0.217 249 A C 2.123 179.674 177.584 -0.056 0.000 1.181 249 A CA 1.703 53.698 52.037 -0.070 0.000 0.623 249 A CB -0.594 18.369 19.000 -0.061 0.000 0.818 249 A HN 0.670 nan 8.150 nan 0.000 0.443 250 Q N -0.579 119.182 119.800 -0.066 0.000 2.084 250 Q HA -0.153 -13.481 4.340 -29.447 0.000 0.202 250 Q C 1.596 177.574 176.000 -0.037 0.000 0.978 250 Q CA 1.418 57.194 55.803 -0.046 0.000 0.844 250 Q CB -0.144 28.566 28.738 -0.047 0.000 0.898 250 Q HN 0.659 nan 8.270 nan 0.000 0.426 251 E N -0.782 119.388 120.200 -0.049 0.000 2.481 251 E HA 0.007 -13.311 4.350 -29.447 0.000 0.195 251 E C 0.861 177.452 176.600 -0.015 0.000 1.047 251 E CA 0.659 57.040 56.400 -0.031 0.000 0.867 251 E CB 0.525 30.200 29.700 -0.042 0.000 0.858 251 E HN 0.529 nan 8.360 nan 0.000 0.513 252 G N 2.098 110.888 108.800 -0.017 0.000 2.143 252 G HA2 -0.275 -13.983 3.960 -29.447 0.000 0.248 252 G HA3 -0.275 -13.983 3.960 -29.447 0.000 0.248 252 G C -0.000 174.914 174.900 0.024 0.000 0.991 252 G CA 0.408 45.511 45.100 0.005 0.000 0.689 252 G HN 0.251 nan 8.290 nan 0.000 0.522 253 L N 1.127 122.355 121.223 0.008 0.000 2.331 253 L HA 0.703 -12.625 4.340 -29.447 0.000 0.278 253 L C 0.826 177.730 176.870 0.057 0.000 1.106 253 L CA -0.843 54.023 54.840 0.044 0.000 0.824 253 L CB 1.016 43.083 42.059 0.013 0.000 1.142 253 L HN 0.485 nan 8.230 nan 0.000 0.443 254 C N 6.941 126.314 119.300 0.121 0.000 2.388 254 C HA 0.524 -12.684 4.460 -29.447 0.000 0.362 254 C C 0.060 175.094 174.990 0.074 0.000 1.266 254 C CA -0.965 58.134 59.018 0.135 0.000 2.028 254 C CB -0.384 27.512 27.740 0.261 0.000 2.440 254 C HN 0.669 nan 8.230 nan 0.000 0.547 255 I N 6.966 127.548 120.570 0.019 0.000 2.297 255 I HA 0.262 -13.236 4.170 -29.447 0.000 0.291 255 I C 1.158 177.186 176.117 -0.149 0.000 1.033 255 I CA -0.045 61.225 61.300 -0.051 0.000 1.253 255 I CB 0.225 38.223 38.000 -0.004 0.000 1.396 255 I HN 0.942 nan 8.210 nan 0.000 0.476 256 A N 6.434 129.009 122.820 -0.409 0.000 1.819 256 A HA -0.126 -13.474 4.320 -29.447 0.000 0.215 256 A C 0.776 178.296 177.584 -0.107 0.000 1.226 256 A CA 1.240 52.978 52.037 -0.498 0.000 0.608 256 A CB -0.368 18.054 19.000 -0.963 0.000 0.877 256 A HN 0.758 nan 8.150 nan 0.000 0.452 257 H N -0.835 118.119 119.070 -0.192 0.000 2.524 257 H HA 0.666 -12.446 4.556 -29.447 0.000 0.353 257 H C -0.929 174.336 175.328 -0.104 0.000 1.136 257 H CA -0.056 55.925 56.048 -0.113 0.000 1.193 257 H CB 1.493 31.192 29.762 -0.105 0.000 1.558 257 H HN 0.269 nan 8.280 nan 0.000 0.515 258 S N 3.738 119.015 115.700 -0.706 0.000 2.557 258 S HA 0.467 -12.731 4.470 -29.447 0.000 0.291 258 S C -1.647 172.562 174.600 -0.652 0.000 1.116 258 S CA -0.664 57.232 58.200 -0.506 0.000 0.992 258 S CB 0.896 63.961 63.200 -0.225 0.000 1.028 258 S HN 0.783 nan 8.310 nan 0.000 0.484 259 D N 1.418 121.549 120.400 -0.449 0.000 2.615 259 D HA 0.534 -12.494 4.640 -29.447 0.000 0.267 259 D C -1.510 174.577 176.300 -0.355 0.000 1.236 259 D CA -0.349 53.445 54.000 -0.344 0.000 0.839 259 D CB 2.040 42.694 40.800 -0.244 0.000 1.380 259 D HN 0.718 nan 8.370 nan 0.000 0.433 260 K N 0.200 120.360 120.400 -0.401 0.000 2.509 260 K HA 0.833 -12.515 4.320 -29.447 0.000 0.266 260 K C -1.238 175.099 176.600 -0.439 0.000 0.987 260 K CA -0.899 55.016 56.287 -0.620 0.000 0.868 260 K CB 2.588 34.562 32.500 -0.878 0.000 1.421 260 K HN 0.436 nan 8.250 nan 0.000 0.444 261 I N 0.564 120.863 120.570 -0.451 0.000 2.842 261 I HA 0.314 -13.184 4.170 -29.447 0.000 0.296 261 I C -1.670 174.264 176.117 -0.304 0.000 1.538 261 I CA -0.957 60.121 61.300 -0.370 0.000 0.994 261 I CB 1.771 39.482 38.000 -0.481 0.000 1.372 261 I HN 0.720 nan 8.210 nan 0.000 0.478 262 Y N 3.792 124.015 120.300 -0.127 0.000 2.309 262 Y HA 0.197 -12.922 4.550 -29.448 0.000 0.327 262 Y C 1.627 177.579 175.900 0.086 0.000 1.172 262 Y CA 0.314 58.413 58.100 -0.002 0.000 1.280 262 Y CB 1.607 40.079 38.460 0.020 0.000 1.234 262 Y HN 0.527 nan 8.280 nan 0.000 0.512 263 S N 1.363 117.242 115.700 0.299 0.000 2.383 263 S HA -0.207 -13.405 4.470 -29.447 0.000 0.229 263 S C 1.417 176.202 174.600 0.310 0.000 1.030 263 S CA 1.672 60.050 58.200 0.297 0.000 1.002 263 S CB -0.324 63.003 63.200 0.212 0.000 0.829 263 S HN 0.811 nan 8.310 nan 0.000 0.467 264 N N 1.437 120.306 118.700 0.280 0.000 2.322 264 N HA 0.276 -12.652 4.740 -29.447 0.000 0.216 264 N C -0.037 175.602 175.510 0.214 0.000 1.144 264 N CA 0.114 53.289 53.050 0.209 0.000 0.830 264 N CB -0.385 38.199 38.487 0.161 0.000 1.034 264 N HN 0.225 nan 8.380 nan 0.000 0.484 265 A N -0.049 122.952 122.820 0.302 0.000 2.406 265 A HA 0.584 -12.764 4.320 -29.447 0.000 0.243 265 A C 0.979 178.722 177.584 0.264 0.000 1.082 265 A CA -0.041 52.115 52.037 0.197 0.000 0.786 265 A CB -0.334 18.669 19.000 0.004 0.000 1.029 265 A HN 0.378 nan 8.150 nan 0.000 0.495 266 G N -0.584 108.304 108.800 0.147 0.000 2.667 266 G HA2 0.338 -13.370 3.960 -29.447 0.000 0.250 266 G HA3 0.338 -13.370 3.960 -29.447 0.000 0.250 266 G C 0.472 175.505 174.900 0.223 0.000 1.212 266 G CA 0.012 45.197 45.100 0.141 0.000 0.874 266 G HN 0.829 nan 8.290 nan 0.000 0.561 267 E N -0.136 120.155 120.200 0.151 0.000 2.153 267 E HA -0.128 -13.446 4.350 -29.447 0.000 0.194 267 E C 2.260 178.941 176.600 0.134 0.000 0.988 267 E CA 0.734 57.223 56.400 0.149 0.000 0.811 267 E CB 0.059 29.793 29.700 0.057 0.000 0.746 267 E HN 0.257 nan 8.360 nan 0.000 0.466 268 K N 0.475 120.924 120.400 0.081 0.000 2.097 268 K HA -0.046 -13.394 4.320 -29.447 0.000 0.206 268 K C 2.236 178.855 176.600 0.031 0.000 1.049 268 K CA 0.777 57.092 56.287 0.047 0.000 0.933 268 K CB -0.284 32.232 32.500 0.026 0.000 0.717 268 K HN -0.023 nan 8.250 nan 0.000 0.442 269 S N 0.603 116.315 115.700 0.020 0.000 2.368 269 S HA -0.028 -13.226 4.470 -29.447 0.000 0.224 269 S C 1.836 176.345 174.600 -0.152 0.000 1.029 269 S CA 0.931 59.081 58.200 -0.084 0.000 0.988 269 S CB -0.295 62.819 63.200 -0.142 0.000 0.838 269 S HN 0.200 nan 8.310 nan 0.000 0.462 270 F N 2.194 122.127 119.950 -0.029 0.000 2.293 270 F HA -0.070 -13.210 4.527 -29.445 0.000 0.300 270 F C 2.204 177.979 175.800 -0.042 0.000 1.086 270 F CA 0.788 58.759 58.000 -0.048 0.000 1.375 270 F CB -0.306 38.653 39.000 -0.070 0.000 1.045 270 F HN 0.136 nan 8.300 nan 0.000 0.516 271 D N -0.191 120.280 120.400 0.118 0.000 2.117 271 D HA -0.171 -13.198 4.640 -29.447 0.000 0.198 271 D C 2.296 178.610 176.300 0.025 0.000 0.982 271 D CA 0.981 55.019 54.000 0.063 0.000 0.828 271 D CB -0.395 40.432 40.800 0.045 0.000 0.967 271 D HN 0.221 nan 8.370 nan 0.000 0.464 272 R N 0.389 120.888 120.500 -0.002 0.000 2.073 272 R HA -0.135 -13.463 4.340 -29.447 0.000 0.234 272 R C 2.369 178.649 176.300 -0.034 0.000 1.134 272 R CA 0.816 56.903 56.100 -0.022 0.000 0.952 272 R CB -0.432 29.847 30.300 -0.035 0.000 0.850 272 R HN 0.092 nan 8.270 nan 0.000 0.433 273 L N 1.007 122.194 121.223 -0.059 0.000 1.990 273 L HA -0.180 -13.508 4.340 -29.447 0.000 0.213 273 L C 2.090 178.942 176.870 -0.031 0.000 1.072 273 L CA 1.743 56.546 54.840 -0.062 0.000 0.755 273 L CB -0.840 41.134 42.059 -0.141 0.000 0.889 273 L HN 0.345 nan 8.230 nan 0.000 0.432 274 L N -0.080 121.145 121.223 0.003 0.000 2.017 274 L HA -0.210 -13.537 4.340 -29.447 0.000 0.208 274 L C 2.778 179.669 176.870 0.035 0.000 1.073 274 L CA 2.213 57.074 54.840 0.034 0.000 0.745 274 L CB -0.832 41.271 42.059 0.074 0.000 0.894 274 L HN 0.440 nan 8.230 nan 0.000 0.432 275 R N -0.303 120.204 120.500 0.012 0.000 2.083 275 R HA -0.214 -13.542 4.340 -29.447 0.000 0.237 275 R C 2.306 178.576 176.300 -0.049 0.000 1.137 275 R CA 2.028 58.127 56.100 -0.002 0.000 0.951 275 R CB -0.199 30.095 30.300 -0.010 0.000 0.851 275 R HN 0.375 nan 8.270 nan 0.000 0.434 276 K N 0.181 120.516 120.400 -0.108 0.000 2.147 276 K HA -0.130 -13.478 4.320 -29.447 0.000 0.205 276 K C 2.117 178.460 176.600 -0.428 0.000 1.049 276 K CA 1.405 57.526 56.287 -0.277 0.000 0.936 276 K CB -0.097 32.228 32.500 -0.292 0.000 0.722 276 K HN 0.248 nan 8.250 nan 0.000 0.446 277 L N 0.474 121.552 121.223 -0.242 0.000 2.072 277 L HA -0.132 -13.460 4.340 -29.447 0.000 0.205 277 L C 2.411 179.340 176.870 0.099 0.000 1.079 277 L CA 1.140 55.879 54.840 -0.168 0.000 0.752 277 L CB -0.309 41.581 42.059 -0.282 0.000 0.906 277 L HN 0.126 nan 8.230 nan 0.000 0.436 278 R N 0.217 120.849 120.500 0.221 0.000 2.120 278 R HA -0.174 -13.502 4.340 -29.447 0.000 0.234 278 R C 1.997 178.349 176.300 0.086 0.000 1.123 278 R CA 1.265 57.503 56.100 0.230 0.000 0.975 278 R CB -0.379 29.996 30.300 0.125 0.000 0.866 278 R HN 0.483 nan 8.270 nan 0.000 0.446 279 E N 0.351 120.559 120.200 0.013 0.000 2.204 279 E HA -0.130 -13.448 4.350 -29.447 0.000 0.195 279 E C 1.443 178.054 176.600 0.017 0.000 0.990 279 E CA 0.665 57.060 56.400 -0.009 0.000 0.821 279 E CB 0.111 29.779 29.700 -0.054 0.000 0.750 279 E HN 0.162 nan 8.360 nan 0.000 0.477 280 R N 0.348 120.865 120.500 0.028 0.000 2.320 280 R HA 0.174 -13.154 4.340 -29.447 0.000 0.211 280 R C 0.565 176.956 176.300 0.151 0.000 0.931 280 R CA 0.097 56.249 56.100 0.087 0.000 1.071 280 R CB -0.404 29.928 30.300 0.054 0.000 1.025 280 R HN 0.171 nan 8.270 nan 0.000 0.495 281 L N 2.146 123.445 121.223 0.126 0.000 2.456 281 L HA 0.200 -13.128 4.340 -29.447 0.000 0.257 281 L C -0.775 176.141 176.870 0.075 0.000 1.162 281 L CA -1.316 53.587 54.840 0.106 0.000 0.808 281 L CB 0.573 42.651 42.059 0.032 0.000 1.136 281 L HN -0.074 nan 8.230 nan 0.000 0.466 282 P HA 0.047 nan 4.420 nan 0.000 0.261 282 P C 0.819 178.181 177.300 0.104 0.000 1.268 282 P CA 0.314 63.447 63.100 0.055 0.000 0.833 282 P CB 0.382 32.096 31.700 0.023 0.000 1.231 283 K N 0.884 121.371 120.400 0.146 0.000 2.155 283 K HA 0.054 -13.294 4.320 -29.447 0.000 0.203 283 K C 0.858 177.705 176.600 0.412 0.000 1.052 283 K CA 0.769 57.179 56.287 0.205 0.000 0.948 283 K CB -0.063 32.491 32.500 0.091 0.000 0.728 283 K HN 0.017 nan 8.250 nan 0.000 0.448 284 A N 1.402 124.436 122.820 0.357 0.000 2.969 284 A HA 0.189 -13.159 4.320 -29.447 0.000 0.328 284 A C 0.706 178.399 177.584 0.182 0.000 1.355 284 A CA -0.533 51.627 52.037 0.204 0.000 1.018 284 A CB 0.172 19.184 19.000 0.019 0.000 1.159 284 A HN 0.291 nan 8.150 nan 0.000 0.505 285 R N 1.104 121.689 120.500 0.140 0.000 2.173 285 R HA 0.115 -13.213 4.340 -29.447 0.000 0.208 285 R C -0.254 176.103 176.300 0.094 0.000 1.035 285 R CA 0.746 56.950 56.100 0.173 0.000 1.004 285 R CB 0.171 30.498 30.300 0.044 0.000 0.917 285 R HN 0.393 nan 8.270 nan 0.000 0.462 286 V N 2.479 122.299 119.914 -0.157 0.000 2.488 286 V HA 0.201 -13.347 4.120 -29.447 0.000 0.277 286 V C -0.263 175.693 176.094 -0.229 0.000 1.046 286 V CA -0.349 61.742 62.300 -0.349 0.000 0.986 286 V CB 1.517 32.919 31.823 -0.702 0.000 0.989 286 V HN -0.066 nan 8.190 nan 0.000 0.475 287 V N 5.878 125.658 119.914 -0.223 0.000 2.407 287 V HA 0.353 -13.195 4.120 -29.447 0.000 0.291 287 V C -0.115 175.869 176.094 -0.183 0.000 1.018 287 V CA -0.620 61.544 62.300 -0.226 0.000 0.842 287 V CB 1.859 33.492 31.823 -0.317 0.000 0.996 287 V HN 0.606 nan 8.190 nan 0.000 0.426 288 V N 4.089 123.883 119.914 -0.200 0.000 2.406 288 V HA 0.280 -13.268 4.120 -29.447 0.000 0.272 288 V C 0.019 175.992 176.094 -0.201 0.000 1.043 288 V CA -0.219 61.929 62.300 -0.255 0.000 0.915 288 V CB 1.184 32.712 31.823 -0.492 0.000 0.988 288 V HN 1.000 nan 8.190 nan 0.000 0.466 289 C N 5.701 124.915 119.300 -0.143 0.000 2.321 289 C HA 0.439 -12.769 4.460 -29.447 0.000 0.323 289 C C 0.021 174.954 174.990 -0.095 0.000 1.191 289 C CA -0.864 58.111 59.018 -0.072 0.000 1.455 289 C CB -0.296 27.445 27.740 0.001 0.000 2.083 289 C HN 0.802 nan 8.230 nan 0.000 0.442 290 F N 2.802 122.661 119.950 -0.152 0.000 2.467 290 F HA 0.405 -12.735 4.527 -29.446 0.000 0.349 290 F C 0.486 176.192 175.800 -0.156 0.000 1.182 290 F CA 0.039 57.904 58.000 -0.224 0.000 1.279 290 F CB -0.017 38.779 39.000 -0.340 0.000 1.626 290 F HN 0.613 nan 8.300 nan 0.000 0.596 291 C N 1.644 120.975 119.300 0.052 0.000 2.779 291 C HA 0.412 -12.796 4.460 -29.447 0.000 0.314 291 C C 0.157 175.338 174.990 0.319 0.000 1.231 291 C CA -1.243 57.877 59.018 0.171 0.000 1.652 291 C CB 1.701 29.491 27.740 0.082 0.000 2.198 291 C HN 0.568 nan 8.230 nan 0.000 0.483 292 E N 0.536 120.925 120.200 0.316 0.000 2.392 292 E HA 0.256 -13.062 4.350 -29.447 0.000 0.259 292 E C 1.120 177.758 176.600 0.064 0.000 1.108 292 E CA 0.275 56.820 56.400 0.242 0.000 0.916 292 E CB 0.812 30.648 29.700 0.226 0.000 0.989 292 E HN 0.897 nan 8.360 nan 0.000 0.432 293 G N 2.262 111.042 108.800 -0.032 0.000 2.446 293 G HA2 -0.264 -13.972 3.960 -29.447 0.000 0.217 293 G HA3 -0.264 -13.972 3.960 -29.447 0.000 0.217 293 G C 1.232 176.007 174.900 -0.209 0.000 1.168 293 G CA 0.688 45.703 45.100 -0.141 0.000 0.771 293 G HN 0.348 nan 8.290 nan 0.000 0.551 294 M N 0.910 120.400 119.600 -0.184 0.000 2.279 294 M HA -0.034 -13.222 4.480 -29.447 0.000 0.264 294 M C 2.564 178.775 176.300 -0.148 0.000 1.062 294 M CA 1.209 56.404 55.300 -0.175 0.000 1.099 294 M CB -1.610 30.915 32.600 -0.126 0.000 1.394 294 M HN 0.144 nan 8.290 nan 0.000 0.426 295 T N 0.794 115.329 114.554 -0.032 0.000 2.777 295 T HA -0.048 -13.366 4.350 -29.447 0.000 0.266 295 T C 2.108 176.780 174.700 -0.047 0.000 1.040 295 T CA 1.149 63.308 62.100 0.099 0.000 1.141 295 T CB -0.193 68.756 68.868 0.134 0.000 0.868 295 T HN 0.152 nan 8.240 nan 0.000 0.444 296 V N 1.485 121.285 119.914 -0.190 0.000 2.343 296 V HA -0.167 -13.715 4.120 -29.447 0.000 0.247 296 V C 2.588 178.398 176.094 -0.474 0.000 1.051 296 V CA 1.726 63.800 62.300 -0.378 0.000 1.036 296 V CB -0.596 30.818 31.823 -0.682 0.000 0.654 296 V HN 0.350 nan 8.190 nan 0.000 0.451 297 R N 0.261 120.479 120.500 -0.470 0.000 2.096 297 R HA -0.135 -13.463 4.340 -29.447 0.000 0.235 297 R C 2.356 178.270 176.300 -0.643 0.000 1.127 297 R CA 1.660 57.455 56.100 -0.508 0.000 0.968 297 R CB -0.713 29.363 30.300 -0.373 0.000 0.861 297 R HN 0.551 nan 8.270 nan 0.000 0.440 298 G N 1.015 109.361 108.800 -0.757 0.000 2.422 298 G HA2 -0.261 -13.969 3.960 -29.447 0.000 0.218 298 G HA3 -0.261 -13.969 3.960 -29.447 0.000 0.218 298 G C 1.262 175.579 174.900 -0.971 0.000 1.146 298 G CA 0.618 44.877 45.100 -1.402 0.000 0.769 298 G HN 0.311 nan 8.290 nan 0.000 0.547 299 L N 0.345 121.307 121.223 -0.434 0.000 2.072 299 L HA 0.224 -13.104 4.340 -29.447 0.000 0.205 299 L C 2.668 179.394 176.870 -0.240 0.000 1.079 299 L CA 1.149 55.916 54.840 -0.121 0.000 0.752 299 L CB -0.393 41.640 42.059 -0.044 0.000 0.906 299 L HN 0.187 nan 8.230 nan 0.000 0.436 300 L N -1.159 119.827 121.223 -0.395 0.000 2.046 300 L HA -0.208 -13.536 4.340 -29.447 0.000 0.208 300 L C 2.701 179.235 176.870 -0.560 0.000 1.077 300 L CA 1.565 56.149 54.840 -0.428 0.000 0.747 300 L CB -0.910 40.830 42.059 -0.531 0.000 0.896 300 L HN 0.373 nan 8.230 nan 0.000 0.432 301 S N -0.258 114.947 115.700 -0.825 0.000 2.382 301 S HA -0.157 -13.355 4.470 -29.447 0.000 0.228 301 S C 2.074 176.521 174.600 -0.254 0.000 1.027 301 S CA 1.190 58.984 58.200 -0.676 0.000 0.991 301 S CB -0.047 62.785 63.200 -0.613 0.000 0.823 301 S HN 0.436 nan 8.310 nan 0.000 0.469 302 A N 1.154 123.851 122.820 -0.205 0.000 1.968 302 A HA 0.105 -13.243 4.320 -29.447 0.000 0.217 302 A C 2.198 179.767 177.584 -0.024 0.000 1.169 302 A CA 1.283 53.289 52.037 -0.052 0.000 0.638 302 A CB -0.541 18.482 19.000 0.039 0.000 0.812 302 A HN 0.633 nan 8.150 nan 0.000 0.446 303 M N -1.300 118.273 119.600 -0.045 0.000 2.175 303 M HA -0.107 -13.295 4.480 -29.447 0.000 0.264 303 M C 2.279 178.582 176.300 0.005 0.000 1.063 303 M CA 1.717 57.016 55.300 -0.001 0.000 1.119 303 M CB -0.221 32.380 32.600 0.003 0.000 1.377 303 M HN 0.387 nan 8.290 nan 0.000 0.415 304 R N 0.989 121.493 120.500 0.007 0.000 2.081 304 R HA -0.064 -13.392 4.340 -29.447 0.000 0.235 304 R C 1.947 178.272 176.300 0.042 0.000 1.131 304 R CA 1.793 57.934 56.100 0.068 0.000 0.960 304 R CB -0.339 30.087 30.300 0.210 0.000 0.856 304 R HN 0.261 nan 8.270 nan 0.000 0.436 305 R N -0.507 120.008 120.500 0.025 0.000 2.115 305 R HA -0.057 -13.385 4.340 -29.447 0.000 0.230 305 R C 1.862 178.171 176.300 0.014 0.000 1.111 305 R CA 1.258 57.370 56.100 0.019 0.000 0.976 305 R CB -0.338 29.971 30.300 0.014 0.000 0.870 305 R HN 0.194 nan 8.270 nan 0.000 0.445 306 L N -0.220 121.011 121.223 0.013 0.000 2.558 306 L HA 0.229 -13.099 4.340 -29.447 0.000 0.225 306 L C 0.611 177.483 176.870 0.004 0.000 1.128 306 L CA 0.966 55.813 54.840 0.010 0.000 0.868 306 L CB 0.332 42.401 42.059 0.016 0.000 1.006 306 L HN 0.366 nan 8.230 nan 0.000 0.454 307 G N 0.342 109.145 108.800 0.005 0.000 2.256 307 G HA2 -0.181 -13.889 3.960 -29.447 0.000 0.272 307 G HA3 -0.181 -13.889 3.960 -29.447 0.000 0.272 307 G C -0.007 174.887 174.900 -0.011 0.000 1.076 307 G CA 0.319 45.418 45.100 -0.001 0.000 0.882 307 G HN 0.712 nan 8.290 nan 0.000 0.497 308 V N -3.049 116.859 119.914 -0.010 0.000 2.628 308 V HA 0.946 -12.602 4.120 -29.447 0.000 0.306 308 V C 0.104 176.181 176.094 -0.028 0.000 1.045 308 V CA -1.269 61.013 62.300 -0.031 0.000 0.905 308 V CB 2.388 34.186 31.823 -0.041 0.000 0.997 308 V HN 0.737 nan 8.190 nan 0.000 0.436 309 V N 2.804 122.691 119.914 -0.046 0.000 2.808 309 V HA 0.792 -12.756 4.120 -29.447 0.000 0.308 309 V C 0.980 177.042 176.094 -0.053 0.000 1.099 309 V CA 0.147 62.426 62.300 -0.034 0.000 0.920 309 V CB 1.359 33.169 31.823 -0.022 0.000 1.014 309 V HN 1.709 nan 8.190 nan 0.000 0.425 310 G N 2.614 111.394 108.800 -0.034 0.000 2.233 310 G HA2 -0.258 -13.966 3.960 -29.447 0.000 0.270 310 G HA3 -0.258 -13.966 3.960 -29.447 0.000 0.270 310 G C 0.483 175.321 174.900 -0.104 0.000 1.011 310 G CA 0.928 46.006 45.100 -0.036 0.000 0.762 310 G HN 0.856 nan 8.290 nan 0.000 0.511 311 E N -1.518 118.548 120.200 -0.222 0.000 2.216 311 E HA 0.170 -13.148 4.350 -29.447 0.000 0.192 311 E C 0.436 176.710 176.600 -0.543 0.000 0.988 311 E CA 0.478 56.604 56.400 -0.457 0.000 0.834 311 E CB 0.160 29.418 29.700 -0.736 0.000 0.772 311 E HN 0.558 nan 8.360 nan 0.000 0.479 312 F N -0.358 119.575 119.950 -0.030 0.000 2.575 312 F HA 0.352 -12.789 4.527 -29.447 0.000 0.330 312 F C 0.216 175.976 175.800 -0.066 0.000 1.056 312 F CA -1.118 56.848 58.000 -0.057 0.000 0.964 312 F CB 1.802 40.771 39.000 -0.052 0.000 1.258 312 F HN -0.425 nan 8.300 nan 0.000 0.484 313 S N 2.107 117.860 115.700 0.089 0.000 2.528 313 S HA 0.542 -12.656 4.470 -29.447 0.000 0.303 313 S C -0.572 173.987 174.600 -0.069 0.000 1.123 313 S CA -0.547 57.625 58.200 -0.047 0.000 1.138 313 S CB -0.146 62.902 63.200 -0.252 0.000 0.984 313 S HN 0.347 nan 8.310 nan 0.000 0.474 314 L N 4.617 125.865 121.223 0.041 0.000 2.326 314 L HA 0.535 -12.793 4.340 -29.447 0.000 0.278 314 L C -0.329 176.552 176.870 0.019 0.000 1.092 314 L CA -0.268 54.615 54.840 0.071 0.000 0.810 314 L CB 0.782 43.004 42.059 0.271 0.000 1.153 314 L HN 0.491 nan 8.230 nan 0.000 0.439 315 I N 2.657 123.217 120.570 -0.017 0.000 2.448 315 I HA 0.365 -13.133 4.170 -29.447 0.000 0.281 315 I C 0.376 176.456 176.117 -0.060 0.000 1.027 315 I CA -0.261 61.001 61.300 -0.063 0.000 1.111 315 I CB 1.662 39.632 38.000 -0.051 0.000 1.236 315 I HN 0.617 nan 8.210 nan 0.000 0.452 316 G N 3.410 112.176 108.800 -0.057 0.000 2.441 316 G HA2 0.604 -13.104 3.960 -29.447 0.000 0.334 316 G HA3 0.604 -13.104 3.960 -29.447 0.000 0.334 316 G C -0.048 174.766 174.900 -0.143 0.000 1.161 316 G CA -0.379 44.748 45.100 0.045 0.000 0.935 316 G HN 0.587 nan 8.290 nan 0.000 0.488 317 S N -0.437 115.129 115.700 -0.224 0.000 2.652 317 S HA 0.183 -13.014 4.470 -29.447 0.000 0.267 317 S C 1.353 175.900 174.600 -0.088 0.000 1.201 317 S CA 0.349 58.314 58.200 -0.392 0.000 0.996 317 S CB 1.102 63.752 63.200 -0.917 0.000 1.054 317 S HN 0.740 nan 8.310 nan 0.000 0.561 318 D N -0.263 120.114 120.400 -0.038 0.000 2.354 318 D HA -0.084 -13.112 4.640 -29.447 0.000 0.216 318 D C 1.649 178.026 176.300 0.129 0.000 0.970 318 D CA 1.186 55.227 54.000 0.068 0.000 0.905 318 D CB -1.042 39.821 40.800 0.105 0.000 0.903 318 D HN 0.691 nan 8.370 nan 0.000 0.508 319 G N -0.553 108.364 108.800 0.195 0.000 2.471 319 G HA2 -0.225 -13.933 3.960 -29.447 0.000 0.219 319 G HA3 -0.225 -13.933 3.960 -29.447 0.000 0.219 319 G C 1.127 176.153 174.900 0.210 0.000 1.125 319 G CA 0.409 45.623 45.100 0.190 0.000 0.775 319 G HN 0.306 nan 8.290 nan 0.000 0.548 320 W N 0.423 121.722 121.300 -0.002 0.000 2.924 320 W HA 0.463 -12.546 4.660 -29.449 0.000 0.273 320 W C 1.754 178.231 176.519 -0.071 0.000 1.046 320 W CA 1.391 58.722 57.345 -0.024 0.000 1.788 320 W CB -0.467 28.985 29.460 -0.014 0.000 1.127 320 W HN 0.502 nan 8.180 nan 0.000 0.571 321 A N 1.554 124.400 122.820 0.044 0.000 5.318 321 A HA -0.365 -13.713 4.320 -29.447 0.000 0.329 321 A C 0.612 177.926 177.584 -0.450 0.000 1.789 321 A CA 2.542 54.480 52.037 -0.164 0.000 0.711 321 A CB -2.214 16.752 19.000 -0.056 0.000 1.398 321 A HN 0.635 nan 8.150 nan 0.000 0.392 322 D N 0.199 120.284 120.400 -0.526 0.000 2.772 322 D HA 0.332 -12.696 4.640 -29.447 0.000 0.272 322 D C 0.118 175.952 176.300 -0.777 0.000 1.314 322 D CA -0.204 53.070 54.000 -1.210 0.000 0.835 322 D CB -0.427 39.953 40.800 -0.701 0.000 1.080 322 D HN 0.583 nan 8.370 nan 0.000 0.482 323 R N 0.715 121.042 120.500 -0.288 0.000 2.267 323 R HA 0.155 -13.174 4.340 -29.447 0.000 0.319 323 R C 0.219 176.644 176.300 0.208 0.000 1.067 323 R CA -0.437 55.670 56.100 0.011 0.000 0.936 323 R CB 0.987 31.337 30.300 0.084 0.000 1.006 323 R HN -0.043 nan 8.270 nan 0.000 0.452 324 D N 2.395 122.916 120.400 0.202 0.000 2.149 324 D HA -0.185 -13.213 4.640 -29.447 0.000 0.201 324 D C 1.649 178.036 176.300 0.145 0.000 0.972 324 D CA 1.330 55.480 54.000 0.250 0.000 0.835 324 D CB 0.183 41.081 40.800 0.164 0.000 0.966 324 D HN 0.700 nan 8.370 nan 0.000 0.476 325 E N 0.798 121.041 120.200 0.072 0.000 2.265 325 E HA -0.123 -13.441 4.350 -29.447 0.000 0.196 325 E C 1.792 178.388 176.600 -0.007 0.000 0.996 325 E CA 0.774 57.184 56.400 0.018 0.000 0.832 325 E CB -0.092 29.590 29.700 -0.030 0.000 0.756 325 E HN 0.049 nan 8.360 nan 0.000 0.491 326 V N 2.243 122.158 119.914 0.003 0.000 2.323 326 V HA -0.195 -13.743 4.120 -29.447 0.000 0.244 326 V C 2.476 178.523 176.094 -0.078 0.000 1.041 326 V CA 1.909 64.153 62.300 -0.094 0.000 1.025 326 V CB -0.478 31.248 31.823 -0.162 0.000 0.656 326 V HN 0.550 nan 8.190 nan 0.000 0.451 327 I N -1.883 118.721 120.570 0.057 0.000 3.883 327 I HA 0.237 -13.261 4.170 -29.447 0.000 0.326 327 I C 1.040 177.206 176.117 0.082 0.000 1.283 327 I CA 0.100 61.445 61.300 0.075 0.000 1.161 327 I CB -0.158 37.935 38.000 0.156 0.000 1.012 327 I HN 0.145 nan 8.210 nan 0.000 0.421 328 E N 3.192 123.433 120.200 0.069 0.000 2.606 328 E HA 0.010 -13.308 4.350 -29.447 0.000 0.248 328 E C 1.175 177.749 176.600 -0.043 0.000 1.005 328 E CA 1.378 57.791 56.400 0.023 0.000 0.946 328 E CB 0.259 29.971 29.700 0.021 0.000 0.928 328 E HN 0.661 nan 8.360 nan 0.000 0.494 329 G N 4.821 113.547 108.800 -0.124 0.000 2.234 329 G HA2 -0.318 -14.026 3.960 -29.447 0.000 0.235 329 G HA3 -0.318 -14.026 3.960 -29.447 0.000 0.235 329 G C 0.337 174.937 174.900 -0.501 0.000 0.997 329 G CA 0.333 45.241 45.100 -0.321 0.000 0.623 329 G HN 0.575 nan 8.290 nan 0.000 0.514 330 Y N 0.954 121.185 120.300 -0.114 0.000 2.699 330 Y HA 0.471 -12.649 4.550 -29.449 0.000 0.282 330 Y C 1.648 177.433 175.900 -0.192 0.000 1.058 330 Y CA 0.057 58.073 58.100 -0.140 0.000 1.194 330 Y CB 0.645 39.020 38.460 -0.142 0.000 1.193 330 Y HN 0.228 nan 8.280 nan 0.000 0.562 331 E N 0.003 120.093 120.200 -0.182 0.000 2.160 331 E HA -0.159 -13.477 4.350 -29.447 0.000 0.195 331 E C 2.047 178.277 176.600 -0.616 0.000 0.991 331 E CA 1.213 57.337 56.400 -0.461 0.000 0.810 331 E CB -0.156 29.105 29.700 -0.732 0.000 0.742 331 E HN 0.307 nan 8.360 nan 0.000 0.466 332 V N 2.067 121.733 119.914 -0.413 0.000 2.261 332 V HA -0.247 -13.795 4.120 -29.447 0.000 0.246 332 V C 2.148 178.177 176.094 -0.108 0.000 1.047 332 V CA 2.086 64.239 62.300 -0.245 0.000 1.015 332 V CB -0.634 31.125 31.823 -0.106 0.000 0.642 332 V HN 0.364 nan 8.190 nan 0.000 0.446 333 E N 1.261 121.438 120.200 -0.039 0.000 2.208 333 E HA -0.097 -13.415 4.350 -29.447 0.000 0.193 333 E C 2.045 178.656 176.600 0.018 0.000 0.988 333 E CA 1.417 57.818 56.400 0.002 0.000 0.828 333 E CB -0.488 29.224 29.700 0.020 0.000 0.763 333 E HN 0.561 nan 8.360 nan 0.000 0.478 334 A N 1.346 124.169 122.820 0.005 0.000 2.072 334 A HA -0.044 -13.392 4.320 -29.447 0.000 0.216 334 A C 1.217 178.881 177.584 0.132 0.000 1.156 334 A CA 0.148 52.250 52.037 0.108 0.000 0.701 334 A CB -0.610 18.466 19.000 0.126 0.000 0.816 334 A HN 0.226 nan 8.150 nan 0.000 0.458 335 N N -0.154 118.553 118.700 0.011 0.000 2.356 335 N HA 0.275 -12.653 4.740 -29.447 0.000 0.252 335 N C 1.138 176.710 175.510 0.103 0.000 1.241 335 N CA 1.840 54.930 53.050 0.067 0.000 0.861 335 N CB 0.192 38.744 38.487 0.108 0.000 1.075 335 N HN 0.676 nan 8.380 nan 0.000 0.461 336 G N 1.047 109.908 108.800 0.103 0.000 2.195 336 G HA2 -0.186 -13.894 3.960 -29.447 0.000 0.246 336 G HA3 -0.186 -13.894 3.960 -29.447 0.000 0.246 336 G C 0.478 175.411 174.900 0.055 0.000 0.984 336 G CA 0.136 45.283 45.100 0.079 0.000 0.633 336 G HN 0.939 nan 8.290 nan 0.000 0.525 337 G N -0.107 108.733 108.800 0.066 0.000 2.441 337 G HA2 0.490 -13.218 3.960 -29.447 0.000 0.243 337 G HA3 0.490 -13.218 3.960 -29.447 0.000 0.243 337 G C -0.025 174.771 174.900 -0.173 0.000 1.281 337 G CA -0.058 45.030 45.100 -0.020 0.000 0.854 337 G HN 0.695 nan 8.290 nan 0.000 0.560 338 I N 1.477 121.925 120.570 -0.203 0.000 2.378 338 I HA 0.416 -13.082 4.170 -29.447 0.000 0.291 338 I C 0.450 176.382 176.117 -0.309 0.000 0.992 338 I CA -0.523 60.676 61.300 -0.168 0.000 1.154 338 I CB 2.216 40.200 38.000 -0.026 0.000 1.315 338 I HN 0.652 nan 8.210 nan 0.000 0.448 339 T N 4.141 118.501 114.554 -0.324 0.000 2.901 339 T HA 0.636 -12.682 4.350 -29.447 0.000 0.293 339 T C -0.606 173.975 174.700 -0.199 0.000 1.084 339 T CA -0.822 61.054 62.100 -0.374 0.000 1.008 339 T CB 2.033 70.498 68.868 -0.672 0.000 1.170 339 T HN 0.157 nan 8.240 nan 0.000 0.509 340 I N 1.654 122.113 120.570 -0.185 0.000 2.377 340 I HA 0.533 -12.965 4.170 -29.447 0.000 0.293 340 I C 0.071 176.154 176.117 -0.056 0.000 0.987 340 I CA -0.686 60.539 61.300 -0.126 0.000 1.185 340 I CB 1.552 39.400 38.000 -0.253 0.000 1.341 340 I HN 0.836 nan 8.210 nan 0.000 0.455 341 K N 5.840 126.267 120.400 0.045 0.000 2.378 341 K HA 0.478 -12.870 4.320 -29.447 0.000 0.252 341 K C -1.508 175.234 176.600 0.236 0.000 0.931 341 K CA -0.775 55.560 56.287 0.080 0.000 0.794 341 K CB 1.870 34.356 32.500 -0.025 0.000 1.181 341 K HN 0.277 nan 8.250 nan 0.000 0.425 342 L N 3.754 125.134 121.223 0.260 0.000 2.418 342 L HA 0.116 -13.212 4.340 -29.447 0.000 0.274 342 L C 0.545 177.536 176.870 0.202 0.000 1.135 342 L CA 0.579 55.579 54.840 0.267 0.000 0.870 342 L CB 0.907 43.119 42.059 0.254 0.000 1.154 342 L HN 0.653 nan 8.230 nan 0.000 0.462 343 Q N 2.533 122.382 119.800 0.082 0.000 2.247 343 Q HA 0.152 -13.176 4.340 -29.447 0.000 0.288 343 Q C -0.559 175.417 176.000 -0.040 0.000 1.079 343 Q CA 0.405 56.209 55.803 0.001 0.000 0.932 343 Q CB 0.435 29.143 28.738 -0.050 0.000 1.133 343 Q HN 0.605 nan 8.270 nan 0.000 0.377 344 S N 5.966 121.570 115.700 -0.160 0.000 2.653 344 S HA 0.391 -12.807 4.470 -29.447 0.000 0.268 344 S C -2.629 171.823 174.600 -0.247 0.000 1.153 344 S CA -1.180 56.795 58.200 -0.375 0.000 1.036 344 S CB 1.067 63.836 63.200 -0.719 0.000 1.103 344 S HN 0.608 nan 8.310 nan 0.000 0.466 345 P HA 0.122 nan 4.420 nan 0.000 0.268 345 P C -0.201 177.036 177.300 -0.105 0.000 1.205 345 P CA -0.171 62.857 63.100 -0.119 0.000 0.771 345 P CB 0.435 32.083 31.700 -0.088 0.000 0.858 346 E N 1.187 121.354 120.200 -0.055 0.000 2.442 346 E HA 0.070 -13.248 4.350 -29.447 0.000 0.262 346 E C -0.684 175.925 176.600 0.016 0.000 1.004 346 E CA -0.237 56.152 56.400 -0.017 0.000 0.928 346 E CB 0.467 30.177 29.700 0.017 0.000 0.937 346 E HN 0.156 nan 8.360 nan 0.000 0.446 347 V N 7.283 127.230 119.914 0.056 0.000 2.240 347 V HA 0.123 -13.425 4.120 -29.447 0.000 0.265 347 V C 1.247 177.455 176.094 0.191 0.000 1.073 347 V CA -0.611 61.756 62.300 0.112 0.000 0.857 347 V CB 0.613 32.506 31.823 0.117 0.000 1.114 347 V HN 0.667 nan 8.190 nan 0.000 0.469 348 R N 1.552 122.141 120.500 0.147 0.000 2.096 348 R HA -0.144 -13.472 4.340 -29.447 0.000 0.240 348 R C 2.505 178.905 176.300 0.168 0.000 1.139 348 R CA 1.758 57.947 56.100 0.148 0.000 0.952 348 R CB -0.787 29.577 30.300 0.107 0.000 0.854 348 R HN 0.662 nan 8.270 nan 0.000 0.436 349 S N 0.396 116.208 115.700 0.187 0.000 2.380 349 S HA -0.214 -13.412 4.470 -29.447 0.000 0.229 349 S C 1.784 176.530 174.600 0.244 0.000 1.043 349 S CA 1.522 59.858 58.200 0.228 0.000 1.038 349 S CB -0.336 63.031 63.200 0.279 0.000 0.872 349 S HN 0.385 nan 8.310 nan 0.000 0.456 350 F N 2.194 122.232 119.950 0.147 0.000 2.146 350 F HA 0.012 -13.140 4.527 -29.465 0.000 0.298 350 F C 1.902 177.789 175.800 0.145 0.000 1.096 350 F CA 1.770 59.837 58.000 0.112 0.000 1.275 350 F CB -0.643 38.431 39.000 0.124 0.000 1.008 350 F HN 0.188 nan 8.300 nan 0.000 0.480 351 D N 0.588 121.017 120.400 0.047 0.000 2.104 351 D HA -0.194 -13.222 4.640 -29.447 0.000 0.194 351 D C 1.867 178.092 176.300 -0.126 0.000 0.994 351 D CA 1.685 55.667 54.000 -0.031 0.000 0.830 351 D CB -0.605 40.280 40.800 0.143 0.000 0.959 351 D HN 0.327 nan 8.370 nan 0.000 0.452 352 D N -0.449 119.924 120.400 -0.046 0.000 2.149 352 D HA -0.192 -13.220 4.640 -29.447 0.000 0.198 352 D C 1.953 178.195 176.300 -0.096 0.000 0.990 352 D CA 0.780 54.753 54.000 -0.045 0.000 0.839 352 D CB -0.407 40.407 40.800 0.023 0.000 0.948 352 D HN 0.356 nan 8.370 nan 0.000 0.460 353 Y N 0.267 120.393 120.300 -0.290 0.000 2.176 353 Y HA -0.133 -13.249 4.550 -29.443 0.000 0.291 353 Y C 2.178 177.894 175.900 -0.307 0.000 1.122 353 Y CA 0.997 58.888 58.100 -0.347 0.000 1.128 353 Y CB -0.687 37.347 38.460 -0.709 0.000 1.005 353 Y HN -0.125 nan 8.280 nan 0.000 0.509 354 F N 0.881 120.371 119.950 -0.767 0.000 2.095 354 F HA -0.227 -13.419 4.527 -29.532 0.000 0.298 354 F C 1.892 177.429 175.800 -0.439 0.000 1.104 354 F CA 1.878 59.446 58.000 -0.720 0.000 1.232 354 F CB -0.657 37.828 39.000 -0.858 0.000 0.987 354 F HN 0.072 nan 8.300 nan 0.000 0.475 355 L N -0.126 120.848 121.223 -0.415 0.000 2.450 355 L HA -0.182 -13.510 4.340 -29.447 0.000 0.224 355 L C 1.699 178.401 176.870 -0.281 0.000 1.149 355 L CA 1.176 55.790 54.840 -0.377 0.000 0.816 355 L CB -0.591 41.290 42.059 -0.297 0.000 0.932 355 L HN 0.118 nan 8.230 nan 0.000 0.449 356 K N -0.101 120.113 120.400 -0.309 0.000 2.374 356 K HA 0.225 -13.123 4.320 -29.447 0.000 0.196 356 K C 0.246 176.709 176.600 -0.229 0.000 1.023 356 K CA -0.168 55.987 56.287 -0.219 0.000 1.103 356 K CB 0.335 32.723 32.500 -0.188 0.000 0.848 356 K HN 0.215 nan 8.250 nan 0.000 0.528 357 L N 1.845 122.884 121.223 -0.306 0.000 2.426 357 L HA 0.159 -13.169 4.340 -29.447 0.000 0.271 357 L C 0.302 177.201 176.870 0.048 0.000 1.169 357 L CA 0.024 54.719 54.840 -0.241 0.000 0.836 357 L CB 0.455 42.305 42.059 -0.350 0.000 1.112 357 L HN 0.025 nan 8.230 nan 0.000 0.465 358 R N 1.732 122.210 120.500 -0.037 0.000 2.740 358 R HA 0.231 -13.097 4.340 -29.447 0.000 0.282 358 R C 0.511 176.745 176.300 -0.111 0.000 0.969 358 R CA -0.954 55.117 56.100 -0.047 0.000 0.918 358 R CB 1.777 32.011 30.300 -0.109 0.000 1.175 358 R HN 0.430 nan 8.270 nan 0.000 0.464 359 L N 1.558 122.494 121.223 -0.477 0.000 2.450 359 L HA -0.100 -13.428 4.340 -29.447 0.000 0.224 359 L C 0.657 177.407 176.870 -0.200 0.000 1.149 359 L CA 1.948 56.533 54.840 -0.424 0.000 0.816 359 L CB -0.183 41.152 42.059 -1.207 0.000 0.932 359 L HN 0.650 nan 8.230 nan 0.000 0.449 360 D N -1.878 118.405 120.400 -0.195 0.000 2.380 360 D HA 0.024 -13.004 4.640 -29.447 0.000 0.212 360 D C 1.787 178.030 176.300 -0.095 0.000 1.021 360 D CA 1.375 55.303 54.000 -0.121 0.000 0.884 360 D CB 0.375 41.103 40.800 -0.120 0.000 1.001 360 D HN 0.484 nan 8.370 nan 0.000 0.506 361 T N -1.830 112.654 114.554 -0.116 0.000 3.044 361 T HA 0.029 -13.289 4.350 -29.447 0.000 0.250 361 T C 0.884 175.494 174.700 -0.150 0.000 1.081 361 T CA -0.229 61.802 62.100 -0.115 0.000 1.040 361 T CB 0.189 68.991 68.868 -0.109 0.000 0.962 361 T HN -0.204 nan 8.240 nan 0.000 0.506 362 N N 2.939 121.518 118.700 -0.201 0.000 2.719 362 N HA 0.131 -12.797 4.740 -29.447 0.000 0.243 362 N C 0.999 176.409 175.510 -0.167 0.000 1.104 362 N CA 0.207 53.075 53.050 -0.303 0.000 0.981 362 N CB 1.009 39.060 38.487 -0.726 0.000 1.290 362 N HN 0.552 nan 8.380 nan 0.000 0.513 363 T N -0.457 114.020 114.554 -0.128 0.000 3.014 363 T HA 0.015 -13.303 4.350 -29.447 0.000 0.250 363 T C 1.615 176.270 174.700 -0.074 0.000 1.060 363 T CA 0.023 62.084 62.100 -0.065 0.000 1.040 363 T CB 0.085 68.919 68.868 -0.057 0.000 0.971 363 T HN 0.521 nan 8.240 nan 0.000 0.497 364 R N 1.185 121.587 120.500 -0.164 0.000 2.235 364 R HA 0.113 -13.215 4.340 -29.447 0.000 0.213 364 R C 0.820 177.119 176.300 -0.003 0.000 1.059 364 R CA 0.578 56.559 56.100 -0.199 0.000 0.997 364 R CB -0.468 29.501 30.300 -0.552 0.000 0.884 364 R HN 0.198 nan 8.270 nan 0.000 0.462 365 N N 2.363 121.108 118.700 0.075 0.000 2.558 365 N HA 0.119 -12.809 4.740 -29.447 0.000 0.233 365 N C -1.759 173.873 175.510 0.204 0.000 1.038 365 N CA -2.492 50.759 53.050 0.334 0.000 0.934 365 N CB 1.461 40.204 38.487 0.427 0.000 1.175 365 N HN -0.005 nan 8.380 nan 0.000 0.512 366 P HA -0.094 nan 4.420 nan 0.000 0.221 366 P C 0.704 177.940 177.300 -0.107 0.000 1.145 366 P CA 1.154 64.125 63.100 -0.215 0.000 0.795 366 P CB 0.123 31.487 31.700 -0.561 0.000 0.775 367 W N -2.502 118.993 121.300 0.326 0.000 3.211 367 W HA 0.171 -12.857 4.660 -29.481 0.000 0.292 367 W C 1.738 178.490 176.519 0.388 0.000 1.268 367 W CA -0.593 56.941 57.345 0.316 0.000 1.702 367 W CB -1.067 28.541 29.460 0.247 0.000 1.092 367 W HN -0.121 nan 8.180 nan 0.000 0.643 368 F N 2.299 122.519 119.950 0.451 0.000 2.091 368 F HA -0.161 -13.152 4.527 -29.196 0.000 0.299 368 F C -0.517 175.558 175.800 0.458 0.000 1.103 368 F CA 1.742 60.037 58.000 0.491 0.000 1.228 368 F CB -1.765 37.459 39.000 0.373 0.000 0.984 368 F HN -0.233 nan 8.300 nan 0.000 0.477 369 P HA -0.234 nan 4.420 nan 0.000 0.215 369 P C 1.537 178.910 177.300 0.121 0.000 1.157 369 P CA 2.191 65.369 63.100 0.130 0.000 0.874 369 P CB -0.150 31.516 31.700 -0.057 0.000 0.790 370 E N -1.495 118.832 120.200 0.212 0.000 2.110 370 E HA -0.217 -13.535 4.350 -29.447 0.000 0.193 370 E C 1.839 178.597 176.600 0.263 0.000 0.988 370 E CA 0.820 57.364 56.400 0.241 0.000 0.804 370 E CB -0.514 29.389 29.700 0.339 0.000 0.745 370 E HN 0.102 nan 8.360 nan 0.000 0.458 371 F N 0.896 120.921 119.950 0.125 0.000 2.102 371 F HA -0.195 4.254 4.527 -0.131 0.000 0.298 371 F C 2.070 177.866 175.800 -0.006 0.000 1.105 371 F CA 1.627 59.641 58.000 0.024 0.000 1.239 371 F CB -0.725 38.249 39.000 -0.042 0.000 0.991 371 F HN 0.196 nan 8.300 nan 0.000 0.474 372 W N 1.773 122.744 121.300 -0.548 0.000 2.318 372 W HA -0.271 -13.289 4.660 -29.462 0.000 0.313 372 W C 2.288 178.662 176.519 -0.241 0.000 1.221 372 W CA 2.490 59.517 57.345 -0.530 0.000 1.266 372 W CB -0.749 28.570 29.460 -0.235 0.000 1.150 372 W HN 0.253 nan 8.180 nan 0.000 0.496 373 Q N -1.670 118.233 119.800 0.171 0.000 2.096 373 Q HA -0.282 -13.610 4.340 -29.447 0.000 0.204 373 Q C 2.324 178.411 176.000 0.146 0.000 0.982 373 Q CA 1.815 57.742 55.803 0.207 0.000 0.850 373 Q CB -0.814 28.080 28.738 0.260 0.000 0.901 373 Q HN 0.374 nan 8.270 nan 0.000 0.422 374 H N 0.678 119.762 119.070 0.023 0.000 2.363 374 H HA -0.028 -13.159 4.556 -29.477 0.000 0.301 374 H C 2.129 177.290 175.328 -0.278 0.000 1.074 374 H CA 1.471 57.549 56.048 0.050 0.000 1.354 374 H CB 0.318 30.129 29.762 0.082 0.000 1.397 374 H HN -0.006 nan 8.280 nan 0.000 0.516 375 R N 0.296 120.503 120.500 -0.489 0.000 2.120 375 R HA -0.095 -13.423 4.340 -29.447 0.000 0.234 375 R C 1.052 176.670 176.300 -1.136 0.000 1.123 375 R CA 1.539 57.072 56.100 -0.944 0.000 0.975 375 R CB -0.682 28.563 30.300 -1.759 0.000 0.866 375 R HN 0.301 nan 8.270 nan 0.000 0.446 376 F N 0.378 119.985 119.950 -0.571 0.000 2.698 376 F HA 0.298 -12.795 4.527 -29.366 0.000 0.304 376 F C -0.062 175.396 175.800 -0.569 0.000 1.108 376 F CA -0.618 57.073 58.000 -0.515 0.000 1.263 376 F CB 0.240 38.930 39.000 -0.516 0.000 1.013 376 F HN -0.078 nan 8.300 nan 0.000 0.532 377 Q N 0.813 120.151 119.800 -0.770 0.000 2.406 377 Q HA -0.249 -13.577 4.340 -29.447 0.000 0.339 377 Q C -0.151 175.157 176.000 -1.154 0.000 1.337 377 Q CA 0.591 55.274 55.803 -1.867 0.000 0.985 377 Q CB -1.924 25.954 28.738 -1.433 0.000 1.216 377 Q HN 0.608 nan 8.270 nan 0.000 0.415 378 c N -1.713 116.657 118.600 -0.384 0.000 3.044 378 c HA 0.913 -12.185 4.570 -29.447 0.000 0.315 378 c C -0.084 174.166 174.090 0.266 0.000 1.320 378 c CA -1.216 55.133 56.329 0.033 0.000 1.582 378 c CB 2.161 44.706 42.510 0.059 0.000 2.039 378 c HN 0.672 nan 8.230 nan 0.000 0.466 379 R N 0.774 121.408 120.500 0.223 0.000 2.854 379 R HA 0.834 -12.494 4.340 -29.447 0.000 0.271 379 R C -1.735 174.649 176.300 0.140 0.000 0.996 379 R CA -0.798 55.423 56.100 0.201 0.000 0.961 379 R CB 1.144 31.548 30.300 0.174 0.000 1.182 379 R HN 0.788 nan 8.270 nan 0.000 0.479 380 L N 2.249 123.543 121.223 0.119 0.000 2.276 380 L HA 0.425 -12.903 4.340 -29.447 0.000 0.286 380 L C -2.236 174.710 176.870 0.127 0.000 1.024 380 L CA -2.472 52.431 54.840 0.105 0.000 0.826 380 L CB 1.801 43.902 42.059 0.070 0.000 1.211 380 L HN 0.398 nan 8.230 nan 0.000 0.422 381 P HA 0.015 nan 4.420 nan 0.000 0.261 381 P C 0.956 178.312 177.300 0.092 0.000 1.183 381 P CA 0.755 63.905 63.100 0.083 0.000 0.761 381 P CB 0.896 32.630 31.700 0.057 0.000 0.785 382 G N 1.965 110.814 108.800 0.082 0.000 2.302 382 G HA2 -0.310 -14.018 3.960 -29.447 0.000 0.263 382 G HA3 -0.310 -14.018 3.960 -29.447 0.000 0.263 382 G C 0.516 175.465 174.900 0.082 0.000 0.995 382 G CA 0.078 45.216 45.100 0.064 0.000 0.622 382 G HN 0.734 nan 8.290 nan 0.000 0.538 383 H N 0.979 120.073 119.070 0.040 0.000 2.928 383 H HA 0.246 -12.856 4.556 -29.430 0.000 0.338 383 H C 1.806 177.166 175.328 0.053 0.000 1.047 383 H CA 0.754 56.831 56.048 0.048 0.000 1.435 383 H CB 0.702 30.502 29.762 0.062 0.000 1.428 383 H HN 0.239 nan 8.280 nan 0.000 0.590 384 L N 4.870 126.147 121.223 0.089 0.000 2.127 384 L HA -0.152 -13.480 4.340 -29.447 0.000 0.211 384 L C 1.272 178.315 176.870 0.288 0.000 1.089 384 L CA 1.203 56.132 54.840 0.149 0.000 0.757 384 L CB 0.052 42.136 42.059 0.042 0.000 0.899 384 L HN 0.596 nan 8.230 nan 0.000 0.434 385 L N 0.143 121.716 121.223 0.585 0.000 2.851 385 L HA 0.160 -13.168 4.340 -29.447 0.000 0.237 385 L C 0.490 177.448 176.870 0.146 0.000 1.257 385 L CA -0.282 54.728 54.840 0.284 0.000 1.061 385 L CB -0.371 41.814 42.059 0.210 0.000 1.372 385 L HN 0.197 nan 8.230 nan 0.000 0.493 386 E N 2.027 122.334 120.200 0.179 0.000 2.351 386 E HA -0.064 -13.382 4.350 -29.447 0.000 0.266 386 E C 0.156 176.807 176.600 0.085 0.000 1.031 386 E CA -0.226 56.246 56.400 0.120 0.000 0.911 386 E CB 0.517 30.293 29.700 0.127 0.000 0.986 386 E HN 0.190 nan 8.360 nan 0.000 0.446 387 N N 6.196 124.946 118.700 0.082 0.000 2.431 387 N HA 0.049 -12.879 4.740 -29.447 0.000 0.265 387 N C -2.047 173.434 175.510 -0.049 0.000 1.184 387 N CA -1.298 51.767 53.050 0.024 0.000 0.943 387 N CB 1.036 39.563 38.487 0.067 0.000 1.080 387 N HN 0.368 nan 8.380 nan 0.000 0.477 388 P HA 0.218 nan 4.420 nan 0.000 0.228 388 P C -0.668 176.523 177.300 -0.182 0.000 1.764 388 P CA -0.017 63.029 63.100 -0.089 0.000 0.929 388 P CB 0.082 31.754 31.700 -0.047 0.000 1.675 389 N N -0.545 117.937 118.700 -0.363 0.000 2.067 389 N HA 0.153 -12.775 4.740 -29.447 0.000 0.227 389 N C -0.211 174.986 175.510 -0.520 0.000 1.348 389 N CA 0.118 52.848 53.050 -0.532 0.000 0.879 389 N CB 0.630 38.623 38.487 -0.822 0.000 1.109 389 N HN 0.201 nan 8.380 nan 0.000 0.501 390 F N 0.581 120.536 119.950 0.008 0.000 2.563 390 F HA 0.468 -12.682 4.527 -29.462 0.000 0.316 390 F C 1.345 177.154 175.800 0.014 0.000 1.076 390 F CA -0.862 57.141 58.000 0.004 0.000 0.921 390 F CB 2.540 41.541 39.000 0.003 0.000 1.209 390 F HN -0.403 nan 8.300 nan 0.000 0.462 391 K N 0.611 121.137 120.400 0.210 0.000 2.262 391 K HA 0.057 -13.291 4.320 -29.447 0.000 0.200 391 K C 0.024 176.682 176.600 0.098 0.000 1.058 391 K CA -0.007 56.350 56.287 0.117 0.000 0.974 391 K CB 0.207 32.754 32.500 0.079 0.000 0.910 391 K HN 0.493 nan 8.250 nan 0.000 0.484 392 K N 2.655 123.107 120.400 0.086 0.000 2.419 392 K HA 0.126 -13.222 4.320 -29.447 0.000 0.282 392 K C -0.091 176.547 176.600 0.063 0.000 1.056 392 K CA -0.345 55.973 56.287 0.051 0.000 1.035 392 K CB 0.575 33.086 32.500 0.018 0.000 0.921 392 K HN -0.276 nan 8.250 nan 0.000 0.472 393 V N 3.518 123.465 119.914 0.056 0.000 3.032 393 V HA -0.132 -13.680 4.120 -29.447 0.000 0.307 393 V C 0.478 176.607 176.094 0.059 0.000 1.097 393 V CA -0.613 61.725 62.300 0.062 0.000 1.191 393 V CB 0.257 32.106 31.823 0.044 0.000 0.964 393 V HN 0.922 nan 8.190 nan 0.000 0.494 394 c N 3.938 122.589 118.600 0.084 0.000 2.566 394 c HA 0.242 -12.856 4.570 -29.447 0.000 0.393 394 c C 1.993 176.113 174.090 0.050 0.000 1.309 394 c CA 0.076 56.470 56.329 0.109 0.000 1.801 394 c CB -0.166 42.468 42.510 0.206 0.000 2.493 394 c HN 1.071 nan 8.230 nan 0.000 0.575 395 T N -0.401 114.170 114.554 0.028 0.000 3.113 395 T HA 0.112 -13.206 4.350 -29.447 0.000 0.263 395 T C 1.630 176.315 174.700 -0.025 0.000 1.143 395 T CA 0.944 63.038 62.100 -0.009 0.000 1.090 395 T CB -0.312 68.537 68.868 -0.032 0.000 0.922 395 T HN 1.537 nan 8.240 nan 0.000 0.521 396 G N 1.879 110.676 108.800 -0.004 0.000 2.180 396 G HA2 -0.297 -14.005 3.960 -29.447 0.000 0.263 396 G HA3 -0.297 -14.005 3.960 -29.447 0.000 0.263 396 G C 0.654 175.509 174.900 -0.076 0.000 0.989 396 G CA 0.427 45.429 45.100 -0.164 0.000 0.692 396 G HN 0.600 nan 8.290 nan 0.000 0.526 397 N N 0.047 118.763 118.700 0.025 0.000 2.160 397 N HA 0.153 -12.775 4.740 -29.447 0.000 0.226 397 N C 0.271 175.768 175.510 -0.022 0.000 1.256 397 N CA 0.060 53.120 53.050 0.016 0.000 0.890 397 N CB 0.635 39.103 38.487 -0.032 0.000 1.116 397 N HN 0.529 nan 8.380 nan 0.000 0.517 398 E N 0.899 121.023 120.200 -0.127 0.000 2.436 398 E HA 0.044 -13.274 4.350 -29.447 0.000 0.262 398 E C 0.111 176.434 176.600 -0.463 0.000 1.063 398 E CA 0.340 56.361 56.400 -0.631 0.000 0.944 398 E CB 0.585 29.154 29.700 -1.884 0.000 0.950 398 E HN -0.104 nan 8.360 nan 0.000 0.444 399 S N 1.687 117.196 115.700 -0.317 0.000 2.475 399 S HA 0.195 -13.003 4.470 -29.447 0.000 0.281 399 S C 0.675 175.349 174.600 0.123 0.000 1.198 399 S CA -0.626 57.539 58.200 -0.059 0.000 1.063 399 S CB 0.213 63.398 63.200 -0.024 0.000 0.972 399 S HN 0.523 nan 8.310 nan 0.000 0.486 400 L N 4.419 125.703 121.223 0.102 0.000 2.610 400 L HA 0.105 -13.223 4.340 -29.447 0.000 0.232 400 L C 1.930 178.837 176.870 0.062 0.000 1.149 400 L CA 0.621 55.515 54.840 0.090 0.000 0.872 400 L CB -0.197 41.826 42.059 -0.060 0.000 0.992 400 L HN 0.723 nan 8.230 nan 0.000 0.447 401 E N 0.509 120.734 120.200 0.042 0.000 2.371 401 E HA -0.086 -13.404 4.350 -29.447 0.000 0.194 401 E C 0.404 177.094 176.600 0.151 0.000 1.012 401 E CA -0.049 56.389 56.400 0.065 0.000 0.860 401 E CB 0.161 29.874 29.700 0.022 0.000 0.811 401 E HN 0.580 nan 8.360 nan 0.000 0.502 402 E N 2.037 122.317 120.200 0.133 0.000 2.351 402 E HA -0.007 -13.325 4.350 -29.447 0.000 0.266 402 E C -0.161 176.513 176.600 0.123 0.000 1.031 402 E CA -0.270 56.199 56.400 0.114 0.000 0.911 402 E CB 0.180 29.939 29.700 0.098 0.000 0.986 402 E HN -0.053 nan 8.360 nan 0.000 0.446 403 N N 1.086 119.852 118.700 0.110 0.000 2.708 403 N HA -0.279 -13.207 4.740 -29.447 0.000 0.251 403 N C -0.766 174.821 175.510 0.130 0.000 1.123 403 N CA 1.072 54.177 53.050 0.092 0.000 0.739 403 N CB -1.796 36.719 38.487 0.047 0.000 1.113 403 N HN 0.674 nan 8.380 nan 0.000 0.561 404 Y N 1.079 121.420 120.300 0.069 0.000 2.610 404 Y HA 0.286 -12.846 4.550 -29.471 0.000 0.332 404 Y C 0.172 176.128 175.900 0.093 0.000 1.201 404 Y CA 0.036 58.196 58.100 0.100 0.000 1.465 404 Y CB 0.756 39.295 38.460 0.130 0.000 1.283 404 Y HN -0.048 nan 8.280 nan 0.000 0.563 405 V N 7.052 126.500 119.914 -0.777 0.000 2.711 405 V HA 0.190 -13.358 4.120 -29.447 0.000 0.304 405 V C -0.608 174.995 176.094 -0.819 0.000 1.097 405 V CA -1.168 60.746 62.300 -0.644 0.000 0.906 405 V CB 1.622 33.311 31.823 -0.224 0.000 1.015 405 V HN 0.799 nan 8.190 nan 0.000 0.427 406 Q N 2.158 121.571 119.800 -0.646 0.000 2.293 406 Q HA 0.217 -13.111 4.340 -29.447 0.000 0.251 406 Q C -0.153 175.739 176.000 -0.181 0.000 0.930 406 Q CA -0.486 55.139 55.803 -0.298 0.000 0.893 406 Q CB 1.133 29.852 28.738 -0.032 0.000 1.215 406 Q HN 0.841 nan 8.270 nan 0.000 0.425 407 D N 1.400 121.701 120.400 -0.165 0.000 2.531 407 D HA -0.063 -13.091 4.640 -29.447 0.000 0.239 407 D C 0.156 176.374 176.300 -0.137 0.000 1.144 407 D CA 0.668 54.574 54.000 -0.156 0.000 0.869 407 D CB 0.896 41.539 40.800 -0.262 0.000 1.160 407 D HN 0.521 nan 8.370 nan 0.000 0.484 408 S N 3.279 118.931 115.700 -0.080 0.000 2.419 408 S HA -0.125 -13.323 4.470 -29.447 0.000 0.233 408 S C 1.230 175.795 174.600 -0.059 0.000 1.016 408 S CA 0.923 59.084 58.200 -0.066 0.000 0.974 408 S CB 0.017 63.200 63.200 -0.028 0.000 0.786 408 S HN 0.548 nan 8.310 nan 0.000 0.492 409 K N 0.119 120.485 120.400 -0.057 0.000 2.498 409 K HA 0.285 -13.063 4.320 -29.447 0.000 0.207 409 K C 1.188 177.727 176.600 -0.102 0.000 1.033 409 K CA -0.243 56.075 56.287 0.053 0.000 1.138 409 K CB 0.121 32.747 32.500 0.211 0.000 0.860 409 K HN 0.146 nan 8.250 nan 0.000 0.490 410 M N 0.984 120.446 119.600 -0.231 0.000 2.106 410 M HA -0.108 -13.296 4.480 -29.447 0.000 0.259 410 M C 1.804 177.945 176.300 -0.265 0.000 1.068 410 M CA 1.873 56.975 55.300 -0.329 0.000 1.100 410 M CB -0.766 31.613 32.600 -0.369 0.000 1.351 410 M HN 0.245 nan 8.290 nan 0.000 0.404 411 G N -1.071 107.556 108.800 -0.288 0.000 2.442 411 G HA2 -0.223 -13.931 3.960 -29.447 0.000 0.219 411 G HA3 -0.223 -13.931 3.960 -29.447 0.000 0.219 411 G C 1.224 176.001 174.900 -0.205 0.000 1.141 411 G CA 1.009 45.939 45.100 -0.283 0.000 0.763 411 G HN 0.493 nan 8.290 nan 0.000 0.554 412 F N 0.555 120.492 119.950 -0.022 0.000 2.163 412 F HA 0.014 -13.128 4.527 -29.449 0.000 0.297 412 F C 2.837 178.676 175.800 0.065 0.000 1.094 412 F CA 0.312 58.338 58.000 0.044 0.000 1.290 412 F CB -0.924 38.121 39.000 0.075 0.000 1.017 412 F HN -0.032 nan 8.300 nan 0.000 0.483 413 V N 0.603 120.569 119.914 0.087 0.000 2.255 413 V HA -0.314 -13.862 4.120 -29.447 0.000 0.247 413 V C 2.394 178.491 176.094 0.005 0.000 1.051 413 V CA 1.930 64.156 62.300 -0.123 0.000 1.018 413 V CB -0.660 30.887 31.823 -0.460 0.000 0.641 413 V HN 0.278 nan 8.190 nan 0.000 0.445 414 I N 0.391 120.955 120.570 -0.010 0.000 2.179 414 I HA -0.220 -13.718 4.170 -29.447 0.000 0.242 414 I C 2.280 178.556 176.117 0.265 0.000 1.088 414 I CA 1.533 62.879 61.300 0.077 0.000 1.357 414 I CB -0.531 37.533 38.000 0.106 0.000 1.051 414 I HN 0.353 nan 8.210 nan 0.000 0.409 415 N N 1.037 119.927 118.700 0.317 0.000 2.381 415 N HA -0.077 -13.005 4.740 -29.447 0.000 0.182 415 N C 1.788 177.587 175.510 0.482 0.000 1.025 415 N CA 1.288 54.627 53.050 0.482 0.000 0.888 415 N CB -0.240 38.465 38.487 0.363 0.000 0.965 415 N HN 0.353 nan 8.380 nan 0.000 0.438 416 A N 0.835 123.863 122.820 0.347 0.000 1.930 416 A HA -0.001 -13.349 4.320 -29.447 0.000 0.217 416 A C 2.253 179.961 177.584 0.207 0.000 1.175 416 A CA 0.687 52.907 52.037 0.305 0.000 0.627 416 A CB -0.454 18.727 19.000 0.301 0.000 0.815 416 A HN 0.184 nan 8.150 nan 0.000 0.443 417 I N -2.116 118.531 120.570 0.128 0.000 2.252 417 I HA -0.253 -13.751 4.170 -29.447 0.000 0.245 417 I C 2.314 178.394 176.117 -0.062 0.000 1.102 417 I CA 1.315 62.605 61.300 -0.016 0.000 1.385 417 I CB -0.395 37.529 38.000 -0.126 0.000 1.064 417 I HN 0.393 nan 8.210 nan 0.000 0.414 418 Y N 0.667 120.987 120.300 0.035 0.000 2.293 418 Y HA -0.226 -13.344 4.550 -29.446 0.000 0.291 418 Y C 2.646 178.440 175.900 -0.177 0.000 1.137 418 Y CA 1.063 59.110 58.100 -0.087 0.000 1.202 418 Y CB -0.322 38.090 38.460 -0.081 0.000 0.990 418 Y HN 0.133 nan 8.280 nan 0.000 0.537 419 A N -0.307 122.623 122.820 0.183 0.000 1.902 419 A HA -0.272 -13.620 4.320 -29.447 0.000 0.217 419 A C 2.146 179.833 177.584 0.171 0.000 1.181 419 A CA 1.945 54.162 52.037 0.299 0.000 0.623 419 A CB -0.731 18.650 19.000 0.635 0.000 0.818 419 A HN 0.461 nan 8.150 nan 0.000 0.443 420 M N 0.251 119.905 119.600 0.089 0.000 2.117 420 M HA -0.055 -13.243 4.480 -29.447 0.000 0.262 420 M C 2.155 178.443 176.300 -0.020 0.000 1.065 420 M CA 1.773 57.083 55.300 0.018 0.000 1.114 420 M CB -0.644 31.943 32.600 -0.023 0.000 1.361 420 M HN 0.381 nan 8.290 nan 0.000 0.408 421 A N -1.064 121.715 122.820 -0.068 0.000 1.902 421 A HA -0.201 -13.549 4.320 -29.447 0.000 0.217 421 A C 2.146 179.618 177.584 -0.187 0.000 1.181 421 A CA 1.812 53.759 52.037 -0.150 0.000 0.623 421 A CB -1.269 17.606 19.000 -0.207 0.000 0.818 421 A HN 0.700 nan 8.150 nan 0.000 0.443 422 H N -0.765 118.225 119.070 -0.133 0.000 2.423 422 H HA -0.095 -13.207 4.556 -29.447 0.000 0.297 422 H C 2.429 177.741 175.328 -0.026 0.000 1.075 422 H CA 1.296 57.278 56.048 -0.110 0.000 1.342 422 H CB -0.362 29.291 29.762 -0.182 0.000 1.395 422 H HN 0.531 nan 8.280 nan 0.000 0.530 423 G N 0.728 109.600 108.800 0.119 0.000 2.402 423 G HA2 -0.167 -13.875 3.960 -29.447 0.000 0.216 423 G HA3 -0.167 -13.875 3.960 -29.447 0.000 0.216 423 G C 1.925 176.836 174.900 0.019 0.000 1.162 423 G CA 0.301 45.474 45.100 0.121 0.000 0.777 423 G HN 0.241 nan 8.290 nan 0.000 0.539 424 L N -0.094 121.106 121.223 -0.038 0.000 2.083 424 L HA -0.103 -13.431 4.340 -29.447 0.000 0.209 424 L C 2.934 179.710 176.870 -0.158 0.000 1.083 424 L CA 1.407 56.194 54.840 -0.088 0.000 0.752 424 L CB -0.330 41.673 42.059 -0.093 0.000 0.899 424 L HN 0.259 nan 8.230 nan 0.000 0.433 425 Q N 0.559 120.239 119.800 -0.200 0.000 2.020 425 Q HA -0.196 -13.524 4.340 -29.447 0.000 0.202 425 Q C 1.978 177.734 176.000 -0.405 0.000 0.982 425 Q CA 1.839 57.448 55.803 -0.324 0.000 0.838 425 Q CB -0.175 28.356 28.738 -0.345 0.000 0.899 425 Q HN 0.357 nan 8.270 nan 0.000 0.423 426 N N -0.139 118.417 118.700 -0.241 0.000 2.149 426 N HA -0.186 -13.114 4.740 -29.447 0.000 0.188 426 N C 1.653 176.859 175.510 -0.506 0.000 1.019 426 N CA 1.648 54.588 53.050 -0.185 0.000 0.857 426 N CB -0.364 38.162 38.487 0.066 0.000 0.997 426 N HN 0.449 nan 8.380 nan 0.000 0.426 427 M N -0.061 119.110 119.600 -0.715 0.000 2.175 427 M HA -0.151 -13.339 4.480 -29.447 0.000 0.264 427 M C 2.225 178.195 176.300 -0.550 0.000 1.063 427 M CA 1.494 56.076 55.300 -1.197 0.000 1.119 427 M CB -0.177 32.046 32.600 -0.628 0.000 1.377 427 M HN 0.183 nan 8.290 nan 0.000 0.415 428 H N -0.693 118.152 119.070 -0.374 0.000 2.389 428 H HA -0.182 -13.293 4.556 -29.446 0.000 0.299 428 H C 1.577 176.858 175.328 -0.077 0.000 1.081 428 H CA 2.268 58.193 56.048 -0.206 0.000 1.345 428 H CB -0.367 29.286 29.762 -0.182 0.000 1.393 428 H HN 0.636 nan 8.280 nan 0.000 0.520 429 H N -0.589 118.431 119.070 -0.084 0.000 2.387 429 H HA -0.070 -13.182 4.556 -29.446 0.000 0.299 429 H C 2.301 177.565 175.328 -0.108 0.000 1.090 429 H CA 0.785 56.795 56.048 -0.064 0.000 1.332 429 H CB 0.330 30.087 29.762 -0.008 0.000 1.386 429 H HN 0.454 nan 8.280 nan 0.000 0.516 430 A N 0.535 123.333 122.820 -0.038 0.000 1.903 430 A HA -0.002 -13.350 4.320 -29.447 0.000 0.213 430 A C 2.201 179.775 177.584 -0.017 0.000 1.185 430 A CA 0.671 52.707 52.037 -0.003 0.000 0.628 430 A CB -0.246 18.796 19.000 0.069 0.000 0.830 430 A HN 0.242 nan 8.150 nan 0.000 0.446 431 L N -1.498 119.659 121.223 -0.110 0.000 2.416 431 L HA 0.045 -13.283 4.340 -29.447 0.000 0.216 431 L C 0.382 177.164 176.870 -0.147 0.000 1.098 431 L CA 0.168 54.961 54.840 -0.079 0.000 0.840 431 L CB 0.134 42.152 42.059 -0.068 0.000 0.981 431 L HN 0.340 nan 8.230 nan 0.000 0.462 432 c N 1.088 119.529 118.600 -0.266 0.000 2.975 432 c HA 0.294 -12.804 4.570 -29.447 0.000 0.234 432 c C -2.132 171.881 174.090 -0.129 0.000 1.666 432 c CA -1.403 54.715 56.329 -0.351 0.000 1.534 432 c CB -0.398 41.670 42.510 -0.736 0.000 2.642 432 c HN 0.110 nan 8.230 nan 0.000 0.516 433 P HA 0.167 nan 4.420 nan 0.000 0.263 433 P C 0.984 178.320 177.300 0.060 0.000 1.195 433 P CA 1.810 64.931 63.100 0.036 0.000 0.762 433 P CB 0.648 32.363 31.700 0.024 0.000 0.799 434 G N 1.926 110.742 108.800 0.026 0.000 2.212 434 G HA2 -0.217 -13.925 3.960 -29.447 0.000 0.266 434 G HA3 -0.217 -13.925 3.960 -29.447 0.000 0.266 434 G C 0.380 175.257 174.900 -0.038 0.000 0.978 434 G CA -0.069 45.016 45.100 -0.025 0.000 0.632 434 G HN 0.730 nan 8.290 nan 0.000 0.537 435 H N -0.267 118.812 119.070 0.013 0.000 2.615 435 H HA 0.380 -12.732 4.556 -29.447 0.000 0.363 435 H C 1.615 177.048 175.328 0.174 0.000 1.148 435 H CA 0.306 56.389 56.048 0.059 0.000 1.401 435 H CB 1.800 31.570 29.762 0.012 0.000 1.461 435 H HN 0.011 nan 8.280 nan 0.000 0.588 436 V N 2.182 122.244 119.914 0.247 0.000 2.300 436 V HA 0.005 -13.543 4.120 -29.447 0.000 0.241 436 V C 1.546 177.731 176.094 0.152 0.000 1.034 436 V CA 1.697 64.096 62.300 0.166 0.000 1.021 436 V CB -0.351 31.525 31.823 0.088 0.000 0.662 436 V HN 0.862 nan 8.190 nan 0.000 0.458 437 G N -0.940 107.957 108.800 0.162 0.000 2.828 437 G HA2 0.564 -13.144 3.960 -29.447 0.000 0.244 437 G HA3 0.564 -13.144 3.960 -29.447 0.000 0.244 437 G C -0.663 174.361 174.900 0.206 0.000 1.365 437 G CA -0.931 44.219 45.100 0.083 0.000 1.041 437 G HN 0.214 nan 8.290 nan 0.000 0.560 438 L N 0.293 121.572 121.223 0.093 0.000 2.485 438 L HA 0.233 -13.095 4.340 -29.447 0.000 0.275 438 L C 0.995 177.880 176.870 0.025 0.000 1.207 438 L CA -0.497 54.402 54.840 0.098 0.000 0.855 438 L CB 0.103 42.180 42.059 0.031 0.000 1.114 438 L HN 0.681 nan 8.230 nan 0.000 0.485 439 c N -0.064 118.481 118.600 -0.092 0.000 2.564 439 c HA 0.366 -12.732 4.570 -29.447 0.000 0.381 439 c C 1.572 175.573 174.090 -0.149 0.000 1.297 439 c CA -0.714 55.471 56.329 -0.240 0.000 1.846 439 c CB 1.427 43.474 42.510 -0.772 0.000 2.198 439 c HN 0.932 nan 8.230 nan 0.000 0.507 440 D N 0.505 120.828 120.400 -0.129 0.000 2.172 440 D HA -0.137 -13.165 4.640 -29.447 0.000 0.196 440 D C 2.078 178.341 176.300 -0.061 0.000 0.999 440 D CA 2.327 56.288 54.000 -0.064 0.000 0.856 440 D CB -0.093 40.684 40.800 -0.038 0.000 0.934 440 D HN 0.791 nan 8.370 nan 0.000 0.453 441 A N -0.502 122.261 122.820 -0.095 0.000 2.067 441 A HA -0.019 -13.367 4.320 -29.447 0.000 0.219 441 A C 1.931 179.491 177.584 -0.040 0.000 1.158 441 A CA 0.902 52.903 52.037 -0.061 0.000 0.661 441 A CB -0.312 18.642 19.000 -0.078 0.000 0.801 441 A HN 0.345 nan 8.150 nan 0.000 0.452 442 M N -0.717 118.852 119.600 -0.052 0.000 2.655 442 M HA 0.175 -13.013 4.480 -29.447 0.000 0.311 442 M C -0.787 175.507 176.300 -0.009 0.000 1.229 442 M CA 0.263 55.551 55.300 -0.020 0.000 0.972 442 M CB 0.393 32.986 32.600 -0.013 0.000 1.366 442 M HN 0.054 nan 8.290 nan 0.000 0.500 443 K N 2.264 122.657 120.400 -0.011 0.000 2.626 443 K HA 0.377 -12.971 4.320 -29.447 0.000 0.223 443 K C -2.427 174.175 176.600 0.003 0.000 0.992 443 K CA -1.188 55.097 56.287 -0.004 0.000 1.024 443 K CB 1.639 34.134 32.500 -0.008 0.000 1.225 443 K HN 0.061 nan 8.250 nan 0.000 0.498 444 P HA 0.328 nan 4.420 nan 0.000 0.282 444 P C -0.204 177.106 177.300 0.017 0.000 1.287 444 P CA -0.625 62.482 63.100 0.012 0.000 0.792 444 P CB 1.087 32.797 31.700 0.017 0.000 1.163 445 I N 0.894 121.474 120.570 0.018 0.000 2.496 445 I HA 0.019 -13.479 4.170 -29.447 0.000 0.285 445 I C 0.866 177.011 176.117 0.047 0.000 1.080 445 I CA 0.046 61.364 61.300 0.029 0.000 1.404 445 I CB 0.121 38.134 38.000 0.021 0.000 1.403 445 I HN 0.280 nan 8.210 nan 0.000 0.539 446 D N 5.970 126.410 120.400 0.067 0.000 2.374 446 D HA 0.090 -12.938 4.640 -29.447 0.000 0.240 446 D C 1.183 177.551 176.300 0.113 0.000 1.229 446 D CA -0.022 54.028 54.000 0.083 0.000 0.895 446 D CB 1.522 42.375 40.800 0.087 0.000 1.046 446 D HN 0.734 nan 8.370 nan 0.000 0.498 447 G N 4.306 113.172 108.800 0.111 0.000 2.469 447 G HA2 -0.320 -14.028 3.960 -29.447 0.000 0.220 447 G HA3 -0.320 -14.028 3.960 -29.447 0.000 0.220 447 G C 1.506 176.569 174.900 0.271 0.000 1.136 447 G CA 0.528 45.725 45.100 0.163 0.000 0.759 447 G HN 0.529 nan 8.290 nan 0.000 0.562 448 R N 0.480 121.129 120.500 0.249 0.000 2.096 448 R HA -0.033 -13.361 4.340 -29.447 0.000 0.235 448 R C 2.450 178.801 176.300 0.085 0.000 1.127 448 R CA 1.520 57.758 56.100 0.230 0.000 0.968 448 R CB -0.192 30.212 30.300 0.172 0.000 0.861 448 R HN 0.310 nan 8.270 nan 0.000 0.440 449 K N 0.132 120.593 120.400 0.101 0.000 2.116 449 K HA -0.105 -13.453 4.320 -29.447 0.000 0.203 449 K C 2.012 178.719 176.600 0.178 0.000 1.052 449 K CA 0.737 57.074 56.287 0.083 0.000 0.952 449 K CB -0.176 32.441 32.500 0.195 0.000 0.729 449 K HN 0.085 nan 8.250 nan 0.000 0.446 450 L N 1.712 123.073 121.223 0.230 0.000 2.079 450 L HA -0.146 -13.474 4.340 -29.447 0.000 0.210 450 L C 2.029 178.988 176.870 0.148 0.000 1.081 450 L CA 1.325 56.315 54.840 0.249 0.000 0.752 450 L CB -0.558 41.594 42.059 0.155 0.000 0.896 450 L HN 0.092 nan 8.230 nan 0.000 0.433 451 L N -0.415 120.843 121.223 0.059 0.000 2.012 451 L HA -0.226 -13.554 4.340 -29.447 0.000 0.210 451 L C 2.089 178.893 176.870 -0.109 0.000 1.073 451 L CA 2.059 56.856 54.840 -0.071 0.000 0.748 451 L CB -0.987 40.913 42.059 -0.266 0.000 0.891 451 L HN 0.334 nan 8.230 nan 0.000 0.431 452 D N -0.827 119.480 120.400 -0.154 0.000 2.117 452 D HA -0.191 -13.219 4.640 -29.447 0.000 0.197 452 D C 2.123 178.316 176.300 -0.179 0.000 0.987 452 D CA 1.489 55.355 54.000 -0.224 0.000 0.829 452 D CB -0.258 40.326 40.800 -0.360 0.000 0.961 452 D HN 0.359 nan 8.370 nan 0.000 0.460 453 F N 0.930 120.891 119.950 0.017 0.000 2.216 453 F HA -0.040 -13.181 4.527 -29.447 0.000 0.300 453 F C 2.445 178.285 175.800 0.066 0.000 1.085 453 F CA 0.439 58.468 58.000 0.049 0.000 1.326 453 F CB -0.612 38.416 39.000 0.046 0.000 1.027 453 F HN -0.080 nan 8.300 nan 0.000 0.497 454 L N -0.659 120.673 121.223 0.181 0.000 2.027 454 L HA -0.222 -13.550 4.340 -29.447 0.000 0.206 454 L C 2.410 179.318 176.870 0.064 0.000 1.074 454 L CA 0.733 55.629 54.840 0.093 0.000 0.745 454 L CB -0.565 41.461 42.059 -0.054 0.000 0.898 454 L HN 0.062 nan 8.230 nan 0.000 0.433 455 I N 0.222 120.785 120.570 -0.012 0.000 2.335 455 I HA -0.270 -13.768 4.170 -29.447 0.000 0.251 455 I C 1.992 178.258 176.117 0.249 0.000 1.129 455 I CA 1.661 62.989 61.300 0.046 0.000 1.402 455 I CB -0.807 37.186 38.000 -0.011 0.000 1.069 455 I HN 0.311 nan 8.210 nan 0.000 0.424 456 K N 0.182 120.704 120.400 0.203 0.000 2.417 456 K HA 0.121 -13.227 4.320 -29.447 0.000 0.196 456 K C 0.595 177.366 176.600 0.286 0.000 1.023 456 K CA -0.076 56.344 56.287 0.222 0.000 1.122 456 K CB 0.269 32.856 32.500 0.146 0.000 0.850 456 K HN 0.088 nan 8.250 nan 0.000 0.521 457 S N 1.235 117.160 115.700 0.375 0.000 2.586 457 S HA 0.267 -12.931 4.470 -29.447 0.000 0.274 457 S C -0.075 174.771 174.600 0.410 0.000 1.281 457 S CA -0.741 57.696 58.200 0.396 0.000 1.035 457 S CB 1.373 64.839 63.200 0.443 0.000 0.962 457 S HN 0.300 nan 8.310 nan 0.000 0.512 458 S N 1.799 117.687 115.700 0.313 0.000 2.536 458 S HA 0.885 -12.313 4.470 -29.447 0.000 0.271 458 S C -0.869 173.835 174.600 0.173 0.000 1.134 458 S CA -0.951 57.363 58.200 0.190 0.000 0.897 458 S CB 1.069 64.331 63.200 0.104 0.000 1.094 458 S HN 0.813 nan 8.310 nan 0.000 0.473 459 F N -1.054 118.822 119.950 -0.124 0.000 2.877 459 F HA 0.778 -12.364 4.527 -29.448 0.000 0.319 459 F C -2.092 173.620 175.800 -0.148 0.000 1.174 459 F CA -1.464 56.396 58.000 -0.234 0.000 0.903 459 F CB 0.591 39.187 39.000 -0.673 0.000 1.357 459 F HN 0.428 nan 8.300 nan 0.000 0.472 460 V N 2.176 122.102 119.914 0.020 0.000 2.370 460 V HA 0.645 -12.903 4.120 -29.447 0.000 0.279 460 V C 0.797 176.922 176.094 0.051 0.000 1.029 460 V CA -0.119 62.148 62.300 -0.055 0.000 0.870 460 V CB 0.553 32.373 31.823 -0.005 0.000 0.984 460 V HN 1.115 nan 8.190 nan 0.000 0.451 461 G N 2.299 111.044 108.800 -0.092 0.000 2.683 461 G HA2 0.262 -13.446 3.960 -29.447 0.000 0.260 461 G HA3 0.262 -13.446 3.960 -29.447 0.000 0.260 461 G C 1.201 176.085 174.900 -0.026 0.000 1.238 461 G CA 0.170 45.286 45.100 0.027 0.000 0.934 461 G HN 0.640 nan 8.290 nan 0.000 0.534 462 V N -0.323 119.575 119.914 -0.026 0.000 2.546 462 V HA -0.111 -13.659 4.120 -29.447 0.000 0.254 462 V C 1.964 178.054 176.094 -0.007 0.000 1.076 462 V CA 2.665 64.948 62.300 -0.028 0.000 1.087 462 V CB -0.119 31.760 31.823 0.093 0.000 0.674 462 V HN 0.516 nan 8.190 nan 0.000 0.470 463 S N -0.733 114.953 115.700 -0.023 0.000 2.651 463 S HA 0.509 -12.688 4.470 -29.447 0.000 0.246 463 S C 1.027 175.604 174.600 -0.038 0.000 1.039 463 S CA 0.411 58.596 58.200 -0.026 0.000 1.013 463 S CB 0.718 63.893 63.200 -0.042 0.000 0.861 463 S HN 1.088 nan 8.310 nan 0.000 0.485 464 G N 2.621 111.396 108.800 -0.041 0.000 2.176 464 G HA2 -0.243 -13.951 3.960 -29.447 0.000 0.253 464 G HA3 -0.243 -13.951 3.960 -29.447 0.000 0.253 464 G C -0.126 174.735 174.900 -0.065 0.000 0.979 464 G CA -0.013 45.061 45.100 -0.043 0.000 0.641 464 G HN 0.597 nan 8.290 nan 0.000 0.530 465 E N 1.538 121.684 120.200 -0.091 0.000 2.384 465 E HA 0.300 -13.018 4.350 -29.447 0.000 0.266 465 E C -0.383 176.119 176.600 -0.162 0.000 1.012 465 E CA -0.209 56.121 56.400 -0.116 0.000 0.901 465 E CB 0.950 30.570 29.700 -0.133 0.000 0.967 465 E HN 0.360 nan 8.360 nan 0.000 0.435 466 E N 2.449 122.576 120.200 -0.121 0.000 2.217 466 E HA 0.185 -13.133 4.350 -29.447 0.000 0.279 466 E C -0.529 175.951 176.600 -0.201 0.000 1.068 466 E CA -0.341 55.992 56.400 -0.110 0.000 0.882 466 E CB 1.326 31.047 29.700 0.035 0.000 1.039 466 E HN 0.282 nan 8.360 nan 0.000 0.418 467 V N 6.006 125.641 119.914 -0.466 0.000 2.384 467 V HA 0.507 -13.041 4.120 -29.447 0.000 0.287 467 V C -0.110 175.654 176.094 -0.550 0.000 1.020 467 V CA -0.722 61.152 62.300 -0.711 0.000 0.850 467 V CB 0.744 31.823 31.823 -1.240 0.000 0.987 467 V HN 0.578 nan 8.190 nan 0.000 0.436 468 W N 4.168 125.014 121.300 -0.756 0.000 2.959 468 W HA 0.753 -12.254 4.660 -29.445 0.000 0.358 468 W C -2.577 173.424 176.519 -0.864 0.000 1.228 468 W CA -1.476 55.471 57.345 -0.664 0.000 1.183 468 W CB 1.217 30.511 29.460 -0.276 0.000 1.467 468 W HN 0.356 nan 8.180 nan 0.000 0.578 469 F N 1.936 122.004 119.950 0.198 0.000 2.565 469 F HA 0.314 -12.827 4.527 -29.448 0.000 0.313 469 F C 0.555 176.480 175.800 0.208 0.000 1.091 469 F CA -0.703 57.303 58.000 0.009 0.000 0.915 469 F CB 1.429 40.440 39.000 0.018 0.000 1.208 469 F HN 0.186 nan 8.300 nan 0.000 0.453 470 D N 0.552 121.101 120.400 0.248 0.000 2.447 470 D HA 0.050 -12.978 4.640 -29.447 0.000 0.265 470 D C 1.178 177.607 176.300 0.215 0.000 1.250 470 D CA -0.343 53.836 54.000 0.300 0.000 1.046 470 D CB 0.326 41.253 40.800 0.211 0.000 1.095 470 D HN 0.598 nan 8.370 nan 0.000 0.555 471 E N 0.270 120.566 120.200 0.160 0.000 2.265 471 E HA -0.253 -13.571 4.350 -29.447 0.000 0.196 471 E C 0.791 177.438 176.600 0.078 0.000 0.996 471 E CA 1.207 57.669 56.400 0.102 0.000 0.832 471 E CB -0.459 29.285 29.700 0.075 0.000 0.756 471 E HN 0.581 nan 8.360 nan 0.000 0.491 472 K N 0.090 120.545 120.400 0.092 0.000 2.417 472 K HA 0.194 -13.154 4.320 -29.447 0.000 0.196 472 K C 0.836 177.496 176.600 0.099 0.000 1.023 472 K CA 0.388 56.727 56.287 0.087 0.000 1.122 472 K CB 0.257 32.810 32.500 0.089 0.000 0.850 472 K HN 0.316 nan 8.250 nan 0.000 0.521 473 G N 1.968 110.824 108.800 0.093 0.000 2.162 473 G HA2 -0.218 -13.926 3.960 -29.447 0.000 0.260 473 G HA3 -0.218 -13.926 3.960 -29.447 0.000 0.260 473 G C -0.418 174.568 174.900 0.142 0.000 0.976 473 G CA 0.126 45.259 45.100 0.055 0.000 0.655 473 G HN 0.307 nan 8.290 nan 0.000 0.533 474 D N 0.668 121.149 120.400 0.135 0.000 2.225 474 D HA 0.662 -12.366 4.640 -29.447 0.000 0.249 474 D C 0.590 176.861 176.300 -0.048 0.000 1.052 474 D CA 0.749 54.795 54.000 0.076 0.000 0.909 474 D CB 1.613 42.440 40.800 0.043 0.000 1.186 474 D HN 0.599 nan 8.370 nan 0.000 0.431 475 A N 2.318 125.048 122.820 -0.151 0.000 2.311 475 A HA 0.679 -12.669 4.320 -29.447 0.000 0.334 475 A C -2.441 174.857 177.584 -0.476 0.000 1.139 475 A CA -1.307 50.443 52.037 -0.478 0.000 0.830 475 A CB 0.998 19.735 19.000 -0.439 0.000 1.234 475 A HN 0.354 nan 8.150 nan 0.000 0.483 476 P HA 0.494 nan 4.420 nan 0.000 0.274 476 P C 0.066 177.217 177.300 -0.249 0.000 1.237 476 P CA 0.233 63.101 63.100 -0.388 0.000 0.793 476 P CB 1.414 32.895 31.700 -0.364 0.000 0.977 477 G N 0.553 109.257 108.800 -0.161 0.000 2.550 477 G HA2 0.654 -13.054 3.960 -29.447 0.000 0.293 477 G HA3 0.654 -13.054 3.960 -29.447 0.000 0.293 477 G C -1.488 173.257 174.900 -0.258 0.000 1.402 477 G CA -0.896 44.083 45.100 -0.201 0.000 0.784 477 G HN 0.820 nan 8.290 nan 0.000 0.482 478 R N -1.585 118.671 120.500 -0.408 0.000 2.747 478 R HA 0.634 -12.694 4.340 -29.447 0.000 0.272 478 R C -1.881 174.097 176.300 -0.536 0.000 1.032 478 R CA -1.013 54.851 56.100 -0.394 0.000 0.896 478 R CB 1.004 31.095 30.300 -0.348 0.000 1.253 478 R HN 0.578 nan 8.270 nan 0.000 0.461 479 Y N -0.517 119.922 120.300 0.230 0.000 2.570 479 Y HA 0.470 -12.649 4.550 -29.448 0.000 0.345 479 Y C -0.548 175.452 175.900 0.167 0.000 1.014 479 Y CA -0.983 57.219 58.100 0.171 0.000 1.063 479 Y CB 1.962 40.514 38.460 0.152 0.000 1.272 479 Y HN 0.420 nan 8.280 nan 0.000 0.477 480 D N 1.748 122.301 120.400 0.255 0.000 2.256 480 D HA 0.399 -12.629 4.640 -29.447 0.000 0.246 480 D C -0.736 175.672 176.300 0.180 0.000 1.042 480 D CA -0.248 53.859 54.000 0.178 0.000 0.841 480 D CB 2.043 42.758 40.800 -0.143 0.000 1.223 480 D HN 0.249 nan 8.370 nan 0.000 0.470 481 I N 2.666 123.385 120.570 0.249 0.000 2.315 481 I HA 0.272 -13.226 4.170 -29.447 0.000 0.291 481 I C 0.254 176.473 176.117 0.169 0.000 1.006 481 I CA -0.509 60.893 61.300 0.171 0.000 1.265 481 I CB 0.617 38.725 38.000 0.180 0.000 1.387 481 I HN 0.142 nan 8.210 nan 0.000 0.475 482 M N 5.524 125.163 119.600 0.065 0.000 2.537 482 M HA 0.396 -12.792 4.480 -29.447 0.000 0.324 482 M C -0.246 176.083 176.300 0.049 0.000 1.187 482 M CA -0.492 54.853 55.300 0.076 0.000 0.993 482 M CB 1.511 34.121 32.600 0.017 0.000 1.666 482 M HN 0.505 nan 8.290 nan 0.000 0.461 483 N N 1.668 120.425 118.700 0.095 0.000 2.430 483 N HA 0.399 -12.529 4.740 -29.447 0.000 0.290 483 N C -1.936 173.608 175.510 0.056 0.000 1.063 483 N CA -0.566 52.513 53.050 0.049 0.000 0.883 483 N CB 1.928 40.446 38.487 0.052 0.000 1.465 483 N HN 0.502 nan 8.380 nan 0.000 0.493 484 L N 3.900 125.124 121.223 0.000 0.000 2.313 484 L HA 0.313 -13.015 4.340 -29.447 0.000 0.282 484 L C -0.632 176.269 176.870 0.052 0.000 1.092 484 L CA 0.464 55.269 54.840 -0.060 0.000 0.831 484 L CB 0.527 42.516 42.059 -0.116 0.000 1.159 484 L HN 0.590 nan 8.230 nan 0.000 0.442 485 Q N 3.723 123.578 119.800 0.091 0.000 2.462 485 Q HA 0.278 -13.050 4.340 -29.447 0.000 0.285 485 Q C -1.522 174.587 176.000 0.182 0.000 1.035 485 Q CA -0.952 54.946 55.803 0.159 0.000 0.799 485 Q CB 1.320 30.119 28.738 0.101 0.000 1.452 485 Q HN 0.478 nan 8.270 nan 0.000 0.404 486 Y N 2.762 123.067 120.300 0.008 0.000 2.585 486 Y HA 0.163 -12.955 4.550 -29.448 0.000 0.354 486 Y C 0.168 175.980 175.900 -0.147 0.000 1.024 486 Y CA 0.011 57.962 58.100 -0.247 0.000 1.321 486 Y CB 0.310 38.579 38.460 -0.318 0.000 1.151 486 Y HN 0.761 nan 8.280 nan 0.000 0.525 487 T N 1.603 115.923 114.554 -0.391 0.000 2.640 487 T HA -0.026 -13.344 4.350 -29.447 0.000 0.316 487 T C 1.381 175.856 174.700 -0.376 0.000 1.036 487 T CA -0.034 61.895 62.100 -0.284 0.000 1.009 487 T CB 0.610 69.352 68.868 -0.210 0.000 1.017 487 T HN 0.699 nan 8.240 nan 0.000 0.530 488 E N 0.783 120.859 120.200 -0.206 0.000 2.097 488 E HA -0.135 -13.453 4.350 -29.447 0.000 0.196 488 E C 1.073 177.534 176.600 -0.232 0.000 1.000 488 E CA 1.488 57.790 56.400 -0.162 0.000 0.804 488 E CB -1.248 28.399 29.700 -0.088 0.000 0.740 488 E HN 0.857 nan 8.360 nan 0.000 0.454 489 A N 1.208 123.867 122.820 -0.270 0.000 2.287 489 A HA 0.157 -13.191 4.320 -29.447 0.000 0.273 489 A C 0.368 177.669 177.584 -0.473 0.000 1.091 489 A CA 0.096 51.977 52.037 -0.259 0.000 0.817 489 A CB -0.101 18.794 19.000 -0.175 0.000 1.069 489 A HN 0.386 nan 8.150 nan 0.000 0.492 490 N N 0.254 118.781 118.700 -0.288 0.000 3.027 490 N HA 0.156 -12.772 4.740 -29.447 0.000 0.309 490 N C -0.102 175.269 175.510 -0.231 0.000 1.222 490 N CA 0.022 52.941 53.050 -0.219 0.000 1.187 490 N CB -0.189 38.311 38.487 0.021 0.000 1.458 490 N HN 0.560 nan 8.380 nan 0.000 0.535 491 R N 1.850 122.021 120.500 -0.548 0.000 2.634 491 R HA 0.160 -13.168 4.340 -29.447 0.000 0.263 491 R C -1.886 174.188 176.300 -0.376 0.000 1.060 491 R CA -0.579 55.358 56.100 -0.272 0.000 0.898 491 R CB 0.865 31.084 30.300 -0.135 0.000 1.253 491 R HN 0.120 nan 8.270 nan 0.000 0.461 492 Y N 1.565 121.878 120.300 0.022 0.000 2.328 492 Y HA 0.409 -12.710 4.550 -29.448 0.000 0.337 492 Y C -0.190 175.671 175.900 -0.065 0.000 1.008 492 Y CA -0.114 57.999 58.100 0.021 0.000 1.129 492 Y CB 1.627 40.119 38.460 0.054 0.000 1.185 492 Y HN 0.435 nan 8.280 nan 0.000 0.476 493 D N 0.915 121.337 120.400 0.036 0.000 2.581 493 D HA 0.179 -12.849 4.640 -29.447 0.000 0.232 493 D C -1.354 174.905 176.300 -0.069 0.000 1.143 493 D CA -0.785 53.208 54.000 -0.011 0.000 0.881 493 D CB 1.518 42.336 40.800 0.031 0.000 1.500 493 D HN 0.410 nan 8.370 nan 0.000 0.458 494 Y N 0.636 120.985 120.300 0.081 0.000 2.585 494 Y HA 0.238 -12.881 4.550 -29.449 0.000 0.354 494 Y C 0.424 176.358 175.900 0.056 0.000 1.024 494 Y CA -0.373 57.758 58.100 0.052 0.000 1.321 494 Y CB 0.524 39.003 38.460 0.030 0.000 1.151 494 Y HN -0.065 nan 8.280 nan 0.000 0.525 495 V N 3.928 123.951 119.914 0.181 0.000 2.461 495 V HA -0.010 -13.558 4.120 -29.447 0.000 0.275 495 V C 0.336 176.549 176.094 0.199 0.000 1.047 495 V CA -0.724 61.670 62.300 0.157 0.000 0.955 495 V CB 0.565 32.451 31.823 0.105 0.000 0.988 495 V HN 0.683 nan 8.190 nan 0.000 0.471 496 H N 4.501 123.615 119.070 0.074 0.000 3.089 496 H HA 0.221 -12.890 4.556 -29.445 0.000 0.262 496 H C 0.798 176.151 175.328 0.041 0.000 1.160 496 H CA -0.375 55.707 56.048 0.057 0.000 1.482 496 H CB 1.163 30.955 29.762 0.050 0.000 1.511 496 H HN 0.644 nan 8.280 nan 0.000 0.483 497 V N 1.908 121.899 119.914 0.128 0.000 3.660 497 V HA 0.505 -13.043 4.120 -29.447 0.000 0.276 497 V C 0.832 176.896 176.094 -0.050 0.000 1.317 497 V CA 0.643 62.938 62.300 -0.008 0.000 1.097 497 V CB 0.336 32.181 31.823 0.035 0.000 0.863 497 V HN 0.784 nan 8.190 nan 0.000 0.438 498 G N -0.067 108.741 108.800 0.014 0.000 2.428 498 G HA2 0.572 -13.136 3.960 -29.447 0.000 0.304 498 G HA3 0.572 -13.136 3.960 -29.447 0.000 0.304 498 G C -0.817 174.204 174.900 0.201 0.000 1.303 498 G CA 0.195 45.318 45.100 0.038 0.000 0.825 498 G HN 0.860 nan 8.290 nan 0.000 0.484 499 T N -3.526 111.146 114.554 0.197 0.000 2.868 499 T HA 0.649 -12.669 4.350 -29.447 0.000 0.306 499 T C -2.094 172.802 174.700 0.327 0.000 1.224 499 T CA -0.564 61.703 62.100 0.278 0.000 1.012 499 T CB 2.457 71.454 68.868 0.216 0.000 1.221 499 T HN 1.274 nan 8.240 nan 0.000 0.499 500 W N 1.987 123.413 121.300 0.211 0.000 2.756 500 W HA 0.639 -12.369 4.660 -29.447 0.000 0.333 500 W C -1.402 175.292 176.519 0.293 0.000 1.025 500 W CA -0.521 56.966 57.345 0.236 0.000 1.246 500 W CB 1.070 30.689 29.460 0.265 0.000 1.358 500 W HN 1.081 nan 8.180 nan 0.000 0.444 501 H N 4.427 123.271 119.070 -0.376 0.000 2.877 501 H HA 0.178 -12.933 4.556 -29.446 0.000 0.347 501 H C -0.215 174.730 175.328 -0.638 0.000 1.042 501 H CA -0.568 55.289 56.048 -0.318 0.000 1.276 501 H CB 1.490 31.181 29.762 -0.118 0.000 1.681 501 H HN 0.625 nan 8.280 nan 0.000 0.521 502 E N 3.282 123.234 120.200 -0.415 0.000 2.210 502 E HA -0.246 -13.564 4.350 -29.447 0.000 0.201 502 E C 0.924 177.179 176.600 -0.575 0.000 1.339 502 E CA 0.817 56.961 56.400 -0.426 0.000 0.699 502 E CB -1.249 28.181 29.700 -0.449 0.000 1.126 502 E HN 1.116 nan 8.360 nan 0.000 0.355 503 G N -1.238 106.967 108.800 -0.993 0.000 2.189 503 G HA2 -0.353 -14.061 3.960 -29.447 0.000 0.267 503 G HA3 -0.353 -14.061 3.960 -29.447 0.000 0.267 503 G C 0.298 174.881 174.900 -0.528 0.000 0.975 503 G CA 0.282 45.098 45.100 -0.474 0.000 0.644 503 G HN 0.449 nan 8.290 nan 0.000 0.537 504 V N 1.148 120.573 119.914 -0.815 0.000 2.347 504 V HA 0.645 -12.903 4.120 -29.447 0.000 0.280 504 V C 0.139 175.969 176.094 -0.440 0.000 1.021 504 V CA -0.797 61.228 62.300 -0.459 0.000 0.847 504 V CB 1.581 33.218 31.823 -0.312 0.000 0.990 504 V HN 0.397 nan 8.190 nan 0.000 0.444 505 L N 5.999 127.136 121.223 -0.143 0.000 2.257 505 L HA 0.580 -12.748 4.340 -29.447 0.000 0.290 505 L C -0.199 176.693 176.870 0.035 0.000 1.044 505 L CA 0.359 55.248 54.840 0.082 0.000 0.810 505 L CB 0.891 43.102 42.059 0.254 0.000 1.193 505 L HN 0.550 nan 8.230 nan 0.000 0.425 506 N N 6.942 125.674 118.700 0.054 0.000 2.479 506 N HA 0.468 -12.460 4.740 -29.447 0.000 0.261 506 N C -1.159 174.367 175.510 0.025 0.000 0.979 506 N CA -0.167 52.892 53.050 0.016 0.000 0.930 506 N CB 1.840 40.326 38.487 -0.001 0.000 1.172 506 N HN 0.545 nan 8.380 nan 0.000 0.499 507 I N 0.581 121.152 120.570 0.001 0.000 2.465 507 I HA 0.144 -13.354 4.170 -29.447 0.000 0.291 507 I C -0.039 176.033 176.117 -0.075 0.000 1.014 507 I CA -0.756 60.544 61.300 -0.001 0.000 1.093 507 I CB 2.232 40.270 38.000 0.064 0.000 1.267 507 I HN 0.198 nan 8.210 nan 0.000 0.431 508 D N 6.300 126.610 120.400 -0.150 0.000 2.453 508 D HA 0.034 -12.994 4.640 -29.447 0.000 0.223 508 D C 0.760 176.882 176.300 -0.296 0.000 1.183 508 D CA 0.044 53.840 54.000 -0.340 0.000 0.933 508 D CB 0.682 41.179 40.800 -0.504 0.000 1.038 508 D HN 0.439 nan 8.370 nan 0.000 0.513 509 D N 2.269 122.569 120.400 -0.167 0.000 2.158 509 D HA -0.254 -13.282 4.640 -29.447 0.000 0.197 509 D C 1.621 177.928 176.300 0.013 0.000 0.995 509 D CA 1.228 55.217 54.000 -0.019 0.000 0.846 509 D CB -0.068 40.754 40.800 0.037 0.000 0.941 509 D HN 0.692 nan 8.370 nan 0.000 0.456 510 Y N 0.737 121.064 120.300 0.045 0.000 2.571 510 Y HA 0.125 -12.993 4.550 -29.447 0.000 0.294 510 Y C 1.783 177.704 175.900 0.035 0.000 1.141 510 Y CA 0.304 58.426 58.100 0.036 0.000 1.308 510 Y CB -0.463 38.012 38.460 0.024 0.000 1.002 510 Y HN -0.191 nan 8.280 nan 0.000 0.551 511 K N 0.690 121.080 120.400 -0.016 0.000 2.186 511 K HA 0.152 -13.197 4.320 -29.447 0.000 0.202 511 K C 0.804 177.443 176.600 0.065 0.000 1.052 511 K CA 0.330 56.655 56.287 0.063 0.000 0.965 511 K CB 0.129 32.582 32.500 -0.078 0.000 0.746 511 K HN 0.274 nan 8.250 nan 0.000 0.457 512 I N 0.000 120.595 120.570 0.041 0.000 2.984 512 I HA 0.000 -13.498 4.170 -29.447 0.000 0.288 512 I CA 0.000 61.329 61.300 0.048 0.000 1.566 512 I CB 0.000 38.021 38.000 0.035 0.000 1.214 512 I HN 0.000 nan 8.210 nan 0.000 0.494