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 1d3a_1_B DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIP RQXPGQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVRVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV RLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.712 174.700 0.021 0.000 1.109 22 T CA 0.000 62.117 62.100 0.029 0.000 1.349 22 T CB 0.000 68.893 68.868 0.041 0.000 0.612 23 K N 1.745 122.158 120.400 0.021 0.000 2.426 23 K HA 0.788 5.108 4.320 -0.000 0.000 0.251 23 K C -1.777 174.833 176.600 0.016 0.000 0.941 23 K CA -0.855 55.439 56.287 0.012 0.000 0.808 23 K CB 2.486 34.988 32.500 0.003 0.000 1.265 23 K HN 0.604 nan 8.250 nan 0.000 0.432 24 V N 1.827 121.749 119.914 0.014 0.000 2.709 24 V HA 0.425 4.545 4.120 -0.000 0.000 0.308 24 V C -0.856 175.247 176.094 0.016 0.000 1.062 24 V CA -0.780 61.530 62.300 0.017 0.000 0.901 24 V CB 2.101 33.936 31.823 0.020 0.000 1.003 24 V HN 0.860 nan 8.190 nan 0.000 0.425 25 S N 2.320 118.018 115.700 -0.003 0.000 2.513 25 S HA 0.776 5.246 4.470 -0.000 0.000 0.299 25 S C -0.786 173.792 174.600 -0.036 0.000 1.087 25 S CA -0.576 57.612 58.200 -0.020 0.000 1.012 25 S CB 2.039 65.192 63.200 -0.077 0.000 1.044 25 S HN 0.467 nan 8.310 nan 0.000 0.485 26 V N 3.098 122.983 119.914 -0.047 0.000 2.407 26 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 26 V C -0.659 175.340 176.094 -0.159 0.000 1.018 26 V CA -0.643 61.582 62.300 -0.125 0.000 0.842 26 V CB 1.733 33.414 31.823 -0.237 0.000 0.996 26 V HN 0.677 nan 8.190 nan 0.000 0.426 27 V N 4.226 124.056 119.914 -0.140 0.000 2.318 27 V HA 0.849 4.969 4.120 -0.000 0.000 0.271 27 V C 0.607 176.633 176.094 -0.113 0.000 1.030 27 V CA 0.367 62.585 62.300 -0.137 0.000 0.844 27 V CB 0.842 32.610 31.823 -0.092 0.000 1.015 27 V HN 1.236 nan 8.190 nan 0.000 0.460 28 G N 4.274 112.999 108.800 -0.125 0.000 3.306 28 G HA2 0.368 4.328 3.960 -0.000 0.000 0.672 28 G HA3 0.368 4.328 3.960 -0.000 0.000 0.672 28 G C 0.472 175.275 174.900 -0.161 0.000 1.212 28 G CA -0.451 44.585 45.100 -0.106 0.000 1.150 28 G HN 1.882 nan 8.290 nan 0.000 0.509 29 A N -0.375 122.377 122.820 -0.113 0.000 2.455 29 A HA 0.091 4.411 4.320 -0.000 0.000 0.322 29 A C 2.036 179.582 177.584 -0.064 0.000 1.422 29 A CA 2.759 54.762 52.037 -0.056 0.000 1.217 29 A CB -0.873 18.115 19.000 -0.020 0.000 0.735 29 A HN 2.526 nan 8.150 nan 0.000 0.434 30 G N -3.282 105.463 108.800 -0.091 0.000 2.389 30 G HA2 0.464 4.424 3.960 -0.000 0.000 0.328 30 G HA3 0.464 4.424 3.960 -0.000 0.000 0.328 30 G C 0.732 175.571 174.900 -0.101 0.000 1.133 30 G CA 0.582 45.632 45.100 -0.082 0.000 0.891 30 G HN 0.311 nan 8.290 nan 0.000 0.485 31 T N 1.210 115.705 114.554 -0.098 0.000 2.531 31 T HA -0.245 4.105 4.350 -0.000 0.000 0.261 31 T C 2.573 177.192 174.700 -0.135 0.000 1.141 31 T CA 2.081 64.106 62.100 -0.125 0.000 1.176 31 T CB -0.381 68.402 68.868 -0.141 0.000 0.863 31 T HN 0.192 nan 8.240 nan 0.000 0.424 32 V N 0.976 120.813 119.914 -0.129 0.000 2.594 32 V HA -0.077 4.043 4.120 -0.000 0.000 0.253 32 V C 2.713 178.721 176.094 -0.144 0.000 1.069 32 V CA 1.829 64.050 62.300 -0.131 0.000 1.082 32 V CB -1.220 30.528 31.823 -0.124 0.000 0.680 32 V HN 0.671 nan 8.190 nan 0.000 0.469 33 G N -0.442 108.265 108.800 -0.156 0.000 2.402 33 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 33 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 33 G C 1.763 176.497 174.900 -0.277 0.000 1.162 33 G CA 0.932 45.904 45.100 -0.213 0.000 0.777 33 G HN 0.578 nan 8.290 nan 0.000 0.539 34 A N 1.350 124.043 122.820 -0.211 0.000 1.855 34 A HA 0.294 4.614 4.320 -0.000 0.000 0.215 34 A C 2.830 180.397 177.584 -0.028 0.000 1.191 34 A CA 2.297 54.234 52.037 -0.167 0.000 0.613 34 A CB -0.955 18.006 19.000 -0.066 0.000 0.829 34 A HN 0.805 nan 8.150 nan 0.000 0.442 35 A N -0.343 122.488 122.820 0.018 0.000 1.978 35 A HA 0.153 4.473 4.320 -0.000 0.000 0.220 35 A C 2.394 180.071 177.584 0.155 0.000 1.170 35 A CA 2.083 54.223 52.037 0.172 0.000 0.636 35 A CB -0.812 18.275 19.000 0.146 0.000 0.810 35 A HN 1.064 nan 8.150 nan 0.000 0.448 36 A N -0.745 122.076 122.820 0.003 0.000 2.016 36 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 36 A C 2.287 179.854 177.584 -0.029 0.000 1.162 36 A CA 1.493 53.506 52.037 -0.040 0.000 0.662 36 A CB -1.030 17.891 19.000 -0.131 0.000 0.812 36 A HN 0.623 nan 8.150 nan 0.000 0.450 37 G N -1.032 107.732 108.800 -0.060 0.000 2.414 37 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 37 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 37 G C 1.544 176.583 174.900 0.232 0.000 1.188 37 G CA 1.251 46.363 45.100 0.020 0.000 0.783 37 G HN 0.606 nan 8.290 nan 0.000 0.537 38 Y N 1.750 122.148 120.300 0.163 0.000 2.145 38 Y HA -0.105 4.445 4.550 -0.000 0.000 0.286 38 Y C 2.479 178.434 175.900 0.092 0.000 1.145 38 Y CA 2.106 60.296 58.100 0.151 0.000 1.148 38 Y CB -0.652 37.892 38.460 0.141 0.000 0.981 38 Y HN 0.244 nan 8.280 nan 0.000 0.507 39 N N 0.028 118.579 118.700 -0.249 0.000 2.223 39 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 39 N C 1.717 177.098 175.510 -0.215 0.000 1.016 39 N CA 1.688 54.544 53.050 -0.323 0.000 0.863 39 N CB -0.192 38.254 38.487 -0.069 0.000 0.983 39 N HN 0.443 nan 8.380 nan 0.000 0.429 40 I N -0.059 120.445 120.570 -0.110 0.000 2.333 40 I HA -0.134 4.036 4.170 -0.000 0.000 0.246 40 I C 2.261 178.331 176.117 -0.078 0.000 1.106 40 I CA 0.561 61.819 61.300 -0.071 0.000 1.411 40 I CB -0.233 37.755 38.000 -0.021 0.000 1.082 40 I HN 0.134 nan 8.210 nan 0.000 0.420 41 A N 0.784 123.569 122.820 -0.058 0.000 1.908 41 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 41 A C 2.256 179.784 177.584 -0.094 0.000 1.181 41 A CA 1.586 53.595 52.037 -0.046 0.000 0.627 41 A CB -0.842 18.163 19.000 0.010 0.000 0.818 41 A HN 0.385 nan 8.150 nan 0.000 0.445 42 L N -0.074 121.027 121.223 -0.205 0.000 2.042 42 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 42 L C 2.304 179.103 176.870 -0.119 0.000 1.076 42 L CA 1.808 56.528 54.840 -0.200 0.000 0.749 42 L CB -0.484 41.330 42.059 -0.409 0.000 0.893 42 L HN 0.285 nan 8.230 nan 0.000 0.432 43 R N -0.100 120.325 120.500 -0.125 0.000 2.293 43 R HA -0.151 4.189 4.340 -0.000 0.000 0.219 43 R C 0.316 176.584 176.300 -0.053 0.000 1.091 43 R CA 0.872 56.921 56.100 -0.086 0.000 1.004 43 R CB -1.027 29.213 30.300 -0.099 0.000 0.865 43 R HN 0.468 nan 8.270 nan 0.000 0.469 44 D N 0.502 120.876 120.400 -0.043 0.000 2.689 44 D HA -0.168 4.472 4.640 -0.000 0.000 0.237 44 D C 0.525 176.825 176.300 0.001 0.000 1.148 44 D CA 0.712 54.704 54.000 -0.013 0.000 0.656 44 D CB -1.119 39.684 40.800 0.005 0.000 1.050 44 D HN 0.597 nan 8.370 nan 0.000 0.426 45 I N -3.402 117.148 120.570 -0.033 0.000 4.082 45 I HA 0.564 4.734 4.170 -0.000 0.000 0.337 45 I C 0.597 176.715 176.117 0.001 0.000 1.352 45 I CA -0.167 61.106 61.300 -0.046 0.000 1.097 45 I CB 0.570 38.435 38.000 -0.225 0.000 1.048 45 I HN 0.181 nan 8.210 nan 0.000 0.393 46 A N 0.750 123.573 122.820 0.004 0.000 2.488 46 A HA 0.451 4.771 4.320 -0.000 0.000 0.298 46 A C -0.557 177.032 177.584 0.008 0.000 1.044 46 A CA -0.465 51.580 52.037 0.013 0.000 0.693 46 A CB 1.176 20.180 19.000 0.005 0.000 1.272 46 A HN 0.155 nan 8.150 nan 0.000 0.402 47 D N 0.770 121.176 120.400 0.011 0.000 2.178 47 D HA -0.017 4.623 4.640 -0.000 0.000 0.201 47 D C 0.360 176.654 176.300 -0.011 0.000 0.980 47 D CA 1.671 55.672 54.000 0.001 0.000 0.842 47 D CB 0.339 41.141 40.800 0.004 0.000 0.948 47 D HN 0.682 nan 8.370 nan 0.000 0.472 48 E N -0.500 119.695 120.200 -0.010 0.000 2.293 48 E HA 0.537 4.887 4.350 -0.000 0.000 0.270 48 E C -1.538 175.055 176.600 -0.012 0.000 0.879 48 E CA -0.676 55.711 56.400 -0.021 0.000 0.756 48 E CB 3.195 32.882 29.700 -0.023 0.000 1.208 48 E HN -0.261 nan 8.360 nan 0.000 0.428 49 V N 3.010 122.910 119.914 -0.023 0.000 2.569 49 V HA 0.275 4.395 4.120 -0.000 0.000 0.301 49 V C -0.833 175.263 176.094 0.002 0.000 1.044 49 V CA -0.727 61.589 62.300 0.026 0.000 0.874 49 V CB 1.947 33.817 31.823 0.078 0.000 1.002 49 V HN 0.412 nan 8.190 nan 0.000 0.424 50 V N 5.562 125.513 119.914 0.062 0.000 2.398 50 V HA 0.510 4.630 4.120 -0.000 0.000 0.286 50 V C -0.534 175.712 176.094 0.253 0.000 1.026 50 V CA -0.573 61.758 62.300 0.051 0.000 0.868 50 V CB 1.511 33.322 31.823 -0.020 0.000 0.982 50 V HN 0.596 nan 8.190 nan 0.000 0.443 51 F N 4.208 124.106 119.950 -0.087 0.000 2.411 51 F HA 0.558 5.085 4.527 -0.000 0.000 0.355 51 F C 0.209 175.936 175.800 -0.122 0.000 1.117 51 F CA -0.997 56.949 58.000 -0.090 0.000 1.139 51 F CB 1.515 40.477 39.000 -0.063 0.000 1.120 51 F HN 0.136 nan 8.300 nan 0.000 0.493 52 V N 4.634 124.542 119.914 -0.010 0.000 2.487 52 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 52 V C -0.277 175.730 176.094 -0.145 0.000 1.028 52 V CA -0.436 61.776 62.300 -0.148 0.000 0.860 52 V CB 1.824 33.436 31.823 -0.352 0.000 0.991 52 V HN 0.764 nan 8.190 nan 0.000 0.427 53 D N 1.304 121.647 120.400 -0.095 0.000 4.025 53 D HA 0.100 4.739 4.640 -0.000 0.000 0.167 53 D C 0.810 177.112 176.300 0.003 0.000 1.615 53 D CA 0.399 54.371 54.000 -0.048 0.000 1.307 53 D CB 0.556 41.337 40.800 -0.032 0.000 1.894 53 D HN 0.533 nan 8.370 nan 0.000 0.459 54 D N -0.018 120.396 120.400 0.023 0.000 6.315 54 D HA -0.256 4.384 4.640 -0.000 0.000 0.202 54 D C 0.506 176.814 176.300 0.014 0.000 2.056 54 D CA 1.603 55.614 54.000 0.017 0.000 0.528 54 D CB -0.332 40.477 40.800 0.015 0.000 0.387 54 D HN 0.414 nan 8.370 nan 0.000 1.135 55 K N 0.855 121.264 120.400 0.014 0.000 2.570 55 K HA 0.118 4.438 4.320 -0.000 0.000 0.210 55 K C 1.375 177.984 176.600 0.015 0.000 1.048 55 K CA -0.166 56.127 56.287 0.011 0.000 1.167 55 K CB 0.603 33.106 32.500 0.006 0.000 0.892 55 K HN 0.211 nan 8.250 nan 0.000 0.480 56 E N 1.755 121.964 120.200 0.016 0.000 2.204 56 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 56 E C 0.656 177.266 176.600 0.017 0.000 0.990 56 E CA 1.197 57.607 56.400 0.017 0.000 0.821 56 E CB 0.280 29.988 29.700 0.015 0.000 0.750 56 E HN 0.231 nan 8.360 nan 0.000 0.477 57 D N 0.959 121.368 120.400 0.016 0.000 2.103 57 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 57 D C 1.534 177.847 176.300 0.021 0.000 0.978 57 D CA 0.966 54.976 54.000 0.015 0.000 0.829 57 D CB -0.243 40.565 40.800 0.013 0.000 0.981 57 D HN 0.262 nan 8.370 nan 0.000 0.464 58 D N 0.002 120.416 120.400 0.022 0.000 2.092 58 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 58 D C 1.876 178.206 176.300 0.050 0.000 0.994 58 D CA 1.430 55.447 54.000 0.028 0.000 0.828 58 D CB -0.387 40.424 40.800 0.018 0.000 0.963 58 D HN 0.204 nan 8.370 nan 0.000 0.450 59 T N 1.397 115.984 114.554 0.055 0.000 2.699 59 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 59 T C 2.344 177.106 174.700 0.103 0.000 1.036 59 T CA 0.826 62.989 62.100 0.105 0.000 1.147 59 T CB -0.436 68.482 68.868 0.082 0.000 0.862 59 T HN -0.010 nan 8.240 nan 0.000 0.446 60 V N 1.385 121.325 119.914 0.044 0.000 2.343 60 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 60 V C 2.861 178.957 176.094 0.004 0.000 1.051 60 V CA 1.980 64.284 62.300 0.007 0.000 1.036 60 V CB -1.420 30.403 31.823 -0.000 0.000 0.654 60 V HN 0.607 nan 8.190 nan 0.000 0.451 61 G N -1.048 107.768 108.800 0.027 0.000 2.433 61 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 61 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 61 G C 1.471 176.398 174.900 0.044 0.000 1.186 61 G CA 0.622 45.740 45.100 0.030 0.000 0.779 61 G HN 0.424 nan 8.290 nan 0.000 0.543 62 Q N 0.558 120.417 119.800 0.098 0.000 2.112 62 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 62 Q C 2.965 179.061 176.000 0.160 0.000 0.987 62 Q CA 1.709 57.623 55.803 0.185 0.000 0.858 62 Q CB -0.797 28.118 28.738 0.296 0.000 0.905 62 Q HN 0.464 nan 8.270 nan 0.000 0.420 63 A N 0.734 123.559 122.820 0.008 0.000 1.898 63 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 63 A C 2.339 179.773 177.584 -0.250 0.000 1.181 63 A CA 1.885 53.729 52.037 -0.322 0.000 0.620 63 A CB -0.685 18.069 19.000 -0.410 0.000 0.819 63 A HN 0.377 nan 8.150 nan 0.000 0.442 64 A N -0.011 122.692 122.820 -0.196 0.000 1.883 64 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 64 A C 1.897 179.172 177.584 -0.514 0.000 1.186 64 A CA 2.219 54.059 52.037 -0.328 0.000 0.624 64 A CB -0.765 18.131 19.000 -0.172 0.000 0.822 64 A HN 0.484 nan 8.150 nan 0.000 0.444 65 D N -0.950 119.349 120.400 -0.168 0.000 2.123 65 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 65 D C 1.969 178.275 176.300 0.009 0.000 0.992 65 D CA 1.904 55.909 54.000 0.009 0.000 0.833 65 D CB -0.269 40.572 40.800 0.069 0.000 0.954 65 D HN 0.375 nan 8.370 nan 0.000 0.455 66 T N 0.064 114.622 114.554 0.008 0.000 2.777 66 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 66 T C 1.671 176.397 174.700 0.044 0.000 1.040 66 T CA 0.886 63.053 62.100 0.112 0.000 1.141 66 T CB -0.217 68.735 68.868 0.139 0.000 0.868 66 T HN 0.205 nan 8.240 nan 0.000 0.444 67 N N 0.609 119.240 118.700 -0.115 0.000 2.244 67 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 67 N C 1.671 177.194 175.510 0.022 0.000 1.016 67 N CA 1.032 54.025 53.050 -0.096 0.000 0.866 67 N CB -0.226 38.148 38.487 -0.189 0.000 0.980 67 N HN 0.633 nan 8.380 nan 0.000 0.430 68 H N -0.406 118.695 119.070 0.052 0.000 2.326 68 H HA 0.007 4.563 4.556 -0.000 0.000 0.301 68 H C 2.143 177.530 175.328 0.098 0.000 1.081 68 H CA 0.925 57.012 56.048 0.065 0.000 1.334 68 H CB -0.150 29.638 29.762 0.044 0.000 1.385 68 H HN 0.228 nan 8.280 nan 0.000 0.504 69 G N 1.116 110.057 108.800 0.235 0.000 2.448 69 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 69 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 69 G C 1.532 176.579 174.900 0.246 0.000 1.127 69 G CA 1.216 46.450 45.100 0.223 0.000 0.766 69 G HN 0.597 nan 8.290 nan 0.000 0.552 70 I N -2.998 117.693 120.570 0.203 0.000 4.082 70 I HA 0.562 4.732 4.170 -0.000 0.000 0.337 70 I C 2.315 178.515 176.117 0.138 0.000 1.352 70 I CA 0.452 61.842 61.300 0.151 0.000 1.097 70 I CB 0.369 38.421 38.000 0.087 0.000 1.048 70 I HN 0.005 nan 8.210 nan 0.000 0.393 71 A N 1.314 124.232 122.820 0.163 0.000 2.042 71 A HA -0.226 4.094 4.320 -0.000 0.000 0.222 71 A C 1.804 179.427 177.584 0.064 0.000 1.167 71 A CA 1.884 53.987 52.037 0.111 0.000 0.649 71 A CB -0.989 18.091 19.000 0.133 0.000 0.809 71 A HN 0.670 nan 8.150 nan 0.000 0.457 72 Y N -1.077 119.243 120.300 0.033 0.000 2.458 72 Y HA 0.151 4.701 4.550 -0.000 0.000 0.254 72 Y C 0.988 176.897 175.900 0.016 0.000 1.120 72 Y CA 0.834 58.947 58.100 0.022 0.000 1.282 72 Y CB 0.407 38.880 38.460 0.022 0.000 1.109 72 Y HN 0.466 nan 8.280 nan 0.000 0.526 73 D N -2.228 118.265 120.400 0.155 0.000 2.498 73 D HA 0.143 4.783 4.640 -0.000 0.000 0.223 73 D C 0.095 176.421 176.300 0.043 0.000 1.125 73 D CA 0.117 54.169 54.000 0.086 0.000 0.835 73 D CB 0.862 41.704 40.800 0.071 0.000 1.086 73 D HN -0.056 nan 8.370 nan 0.000 0.510 74 S N -0.588 115.134 115.700 0.036 0.000 2.536 74 S HA 0.296 4.766 4.470 -0.000 0.000 0.271 74 S C -0.619 173.983 174.600 0.004 0.000 1.134 74 S CA -0.720 57.488 58.200 0.013 0.000 0.897 74 S CB 1.197 64.397 63.200 0.000 0.000 1.094 74 S HN 0.017 nan 8.310 nan 0.000 0.473 75 N N 1.207 119.906 118.700 -0.002 0.000 2.412 75 N HA 0.067 4.807 4.740 -0.000 0.000 0.184 75 N C -0.051 175.451 175.510 -0.014 0.000 1.101 75 N CA 0.132 53.177 53.050 -0.009 0.000 0.881 75 N CB 0.226 38.709 38.487 -0.006 0.000 0.969 75 N HN 0.519 nan 8.380 nan 0.000 0.459 76 T N 1.268 115.814 114.554 -0.014 0.000 2.946 76 T HA 0.028 4.378 4.350 -0.000 0.000 0.312 76 T C 0.366 175.043 174.700 -0.037 0.000 1.066 76 T CA 0.553 62.639 62.100 -0.022 0.000 1.138 76 T CB 0.554 69.409 68.868 -0.022 0.000 1.014 76 T HN 0.119 nan 8.240 nan 0.000 0.544 77 R N 1.592 122.063 120.500 -0.049 0.000 2.387 77 R HA 0.574 4.914 4.340 -0.000 0.000 0.314 77 R C -1.201 175.032 176.300 -0.111 0.000 0.958 77 R CA -0.622 55.434 56.100 -0.074 0.000 0.846 77 R CB 1.556 31.819 30.300 -0.062 0.000 1.147 77 R HN 0.352 nan 8.270 nan 0.000 0.447 78 V N 4.808 124.618 119.914 -0.173 0.000 2.448 78 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 78 V C -0.187 175.695 176.094 -0.352 0.000 1.025 78 V CA -0.731 61.386 62.300 -0.305 0.000 0.859 78 V CB 1.531 33.092 31.823 -0.437 0.000 0.988 78 V HN 0.793 nan 8.190 nan 0.000 0.431 79 R N 3.252 123.549 120.500 -0.338 0.000 2.774 79 R HA 0.612 4.952 4.340 -0.000 0.000 0.272 79 R C -1.187 174.980 176.300 -0.222 0.000 1.000 79 R CA -0.885 55.060 56.100 -0.258 0.000 0.906 79 R CB 2.100 32.310 30.300 -0.150 0.000 1.227 79 R HN 0.545 nan 8.270 nan 0.000 0.468 80 Q N 1.284 120.999 119.800 -0.143 0.000 2.261 80 Q HA 0.523 4.863 4.340 -0.000 0.000 0.252 80 Q C -0.996 174.977 176.000 -0.044 0.000 0.915 80 Q CA 0.050 55.825 55.803 -0.046 0.000 0.915 80 Q CB 1.711 30.437 28.738 -0.020 0.000 1.204 80 Q HN 0.877 nan 8.270 nan 0.000 0.421 85 Y N 0.120 120.345 120.300 -0.125 0.000 2.321 85 Y HA -0.242 4.308 4.550 -0.000 0.000 0.281 85 Y C 2.655 178.232 175.900 -0.538 0.000 1.200 85 Y CA 2.354 60.329 58.100 -0.207 0.000 1.269 85 Y CB -0.039 38.368 38.460 -0.088 0.000 0.972 85 Y HN 0.723 nan 8.280 nan 0.000 0.550 86 E N -0.676 119.265 120.200 -0.432 0.000 2.216 86 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 86 E C 1.411 177.823 176.600 -0.313 0.000 0.988 86 E CA 1.131 57.131 56.400 -0.666 0.000 0.834 86 E CB -0.112 29.439 29.700 -0.247 0.000 0.772 86 E HN 0.507 nan 8.360 nan 0.000 0.479 87 D N 0.947 121.226 120.400 -0.200 0.000 2.277 87 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 87 D C 1.367 177.597 176.300 -0.118 0.000 0.962 87 D CA 1.384 55.310 54.000 -0.124 0.000 0.865 87 D CB -0.077 40.664 40.800 -0.099 0.000 0.939 87 D HN 0.267 nan 8.370 nan 0.000 0.510 88 T N -0.864 113.594 114.554 -0.159 0.000 3.565 88 T HA 0.333 4.683 4.350 -0.000 0.000 0.248 88 T C 0.499 175.147 174.700 -0.088 0.000 1.033 88 T CA -0.564 61.458 62.100 -0.130 0.000 0.952 88 T CB -0.360 68.409 68.868 -0.165 0.000 1.072 88 T HN -0.005 nan 8.240 nan 0.000 0.609 89 A N 0.024 122.809 122.820 -0.058 0.000 2.366 89 A HA 0.639 4.959 4.320 -0.000 0.000 0.272 89 A C 1.591 179.181 177.584 0.009 0.000 1.135 89 A CA -0.043 51.998 52.037 0.006 0.000 0.804 89 A CB -0.585 18.433 19.000 0.031 0.000 1.064 89 A HN 1.424 nan 8.150 nan 0.000 0.499 90 G N 1.890 110.708 108.800 0.030 0.000 2.179 90 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 90 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 90 G C 0.543 175.463 174.900 0.033 0.000 0.977 90 G CA 0.360 45.482 45.100 0.037 0.000 0.641 90 G HN 1.250 nan 8.290 nan 0.000 0.533 91 S N 0.660 116.364 115.700 0.008 0.000 2.563 91 S HA 0.258 4.728 4.470 -0.000 0.000 0.294 91 S C 1.032 175.671 174.600 0.065 0.000 1.279 91 S CA 0.792 58.997 58.200 0.008 0.000 1.069 91 S CB 0.784 63.954 63.200 -0.049 0.000 0.828 91 S HN 0.428 nan 8.310 nan 0.000 0.497 92 D N 1.046 121.486 120.400 0.066 0.000 2.271 92 D HA 0.137 4.777 4.640 -0.000 0.000 0.206 92 D C -0.089 176.278 176.300 0.111 0.000 0.967 92 D CA 0.595 54.648 54.000 0.089 0.000 0.867 92 D CB 0.309 41.147 40.800 0.063 0.000 0.960 92 D HN 0.260 nan 8.370 nan 0.000 0.509 93 V N 0.526 120.494 119.914 0.090 0.000 2.888 93 V HA 0.402 4.522 4.120 -0.000 0.000 0.309 93 V C -0.981 175.156 176.094 0.071 0.000 1.114 93 V CA -0.926 61.432 62.300 0.098 0.000 0.940 93 V CB 2.878 34.735 31.823 0.058 0.000 1.021 93 V HN -0.270 nan 8.190 nan 0.000 0.426 94 V N 4.183 124.157 119.914 0.101 0.000 2.525 94 V HA 0.502 4.622 4.120 -0.000 0.000 0.299 94 V C -0.515 175.604 176.094 0.041 0.000 1.034 94 V CA -0.625 61.700 62.300 0.042 0.000 0.863 94 V CB 2.101 33.928 31.823 0.006 0.000 0.999 94 V HN 0.604 nan 8.190 nan 0.000 0.423 95 V N 6.482 126.392 119.914 -0.007 0.000 2.370 95 V HA 0.504 4.624 4.120 -0.000 0.000 0.279 95 V C -0.133 175.937 176.094 -0.041 0.000 1.029 95 V CA -0.334 61.949 62.300 -0.029 0.000 0.870 95 V CB 1.594 33.376 31.823 -0.069 0.000 0.984 95 V HN 0.680 nan 8.190 nan 0.000 0.451 96 I N 4.751 125.309 120.570 -0.019 0.000 2.355 96 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 96 I C 0.951 177.052 176.117 -0.028 0.000 0.999 96 I CA -0.061 61.232 61.300 -0.012 0.000 1.163 96 I CB 1.967 39.987 38.000 0.034 0.000 1.316 96 I HN 0.783 nan 8.210 nan 0.000 0.454 97 T N 1.771 116.295 114.554 -0.051 0.000 3.040 97 T HA 0.388 4.738 4.350 -0.000 0.000 0.266 97 T C 0.698 175.378 174.700 -0.033 0.000 1.005 97 T CA -0.214 61.852 62.100 -0.056 0.000 0.906 97 T CB 0.329 69.136 68.868 -0.101 0.000 1.082 97 T HN 0.482 nan 8.240 nan 0.000 0.531 98 A N 0.495 123.305 122.820 -0.017 0.000 2.466 98 A HA 0.691 5.011 4.320 -0.000 0.000 0.238 98 A C 0.912 178.507 177.584 0.018 0.000 1.074 98 A CA 0.374 52.412 52.037 0.002 0.000 0.774 98 A CB -0.578 18.437 19.000 0.024 0.000 1.015 98 A HN 1.512 nan 8.150 nan 0.000 0.498 99 G N -0.319 108.493 108.800 0.019 0.000 2.352 99 G HA2 0.402 4.362 3.960 -0.000 0.000 0.305 99 G HA3 0.402 4.362 3.960 -0.000 0.000 0.305 99 G C -1.075 173.836 174.900 0.019 0.000 1.537 99 G CA -0.944 44.172 45.100 0.027 0.000 0.959 99 G HN 0.642 nan 8.290 nan 0.000 0.668 100 I N 2.585 123.169 120.570 0.023 0.000 2.352 100 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 100 I C -1.512 174.613 176.117 0.013 0.000 1.036 100 I CA -1.975 59.335 61.300 0.017 0.000 1.336 100 I CB 0.677 38.688 38.000 0.019 0.000 1.407 100 I HN 0.272 nan 8.210 nan 0.000 0.497 101 P HA 0.156 nan 4.420 nan 0.000 0.271 101 P C -0.142 177.160 177.300 0.004 0.000 1.218 101 P CA -0.596 62.506 63.100 0.003 0.000 0.780 101 P CB 0.957 32.654 31.700 -0.004 0.000 0.901 102 R N 2.300 122.801 120.500 0.003 0.000 2.489 102 R HA 0.037 4.377 4.340 -0.000 0.000 0.287 102 R C 0.520 176.819 176.300 -0.001 0.000 1.053 102 R CA -0.111 55.990 56.100 0.002 0.000 1.036 102 R CB 0.331 30.631 30.300 -0.000 0.000 0.966 102 R HN 0.455 nan 8.270 nan 0.000 0.432 106 G N 0.693 109.491 108.800 -0.003 0.000 2.143 106 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.249 106 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.249 106 G C 0.076 174.974 174.900 -0.003 0.000 0.981 106 G CA 0.199 45.297 45.100 -0.003 0.000 0.665 106 G HN 0.719 nan 8.290 nan 0.000 0.528 107 Q N 1.326 121.125 119.800 -0.003 0.000 2.256 107 Q HA 0.519 4.859 4.340 -0.000 0.000 0.254 107 Q C 0.750 176.748 176.000 -0.003 0.000 0.916 107 Q CA 0.162 55.964 55.803 -0.002 0.000 0.932 107 Q CB 0.828 29.566 28.738 -0.001 0.000 1.207 107 Q HN 0.464 nan 8.270 nan 0.000 0.426 108 T N 0.565 115.117 114.554 -0.003 0.000 2.884 108 T HA 0.217 4.566 4.350 -0.000 0.000 0.298 108 T C 1.171 175.870 174.700 -0.002 0.000 0.998 108 T CA -0.746 61.352 62.100 -0.004 0.000 1.124 108 T CB 1.084 69.949 68.868 -0.004 0.000 0.931 108 T HN 0.588 nan 8.240 nan 0.000 0.531 109 R N 1.672 122.170 120.500 -0.004 0.000 2.119 109 R HA -0.123 4.217 4.340 -0.000 0.000 0.246 109 R C 2.090 178.392 176.300 0.004 0.000 1.146 109 R CA 1.631 57.730 56.100 -0.002 0.000 0.962 109 R CB -0.730 29.567 30.300 -0.007 0.000 0.863 109 R HN 0.755 nan 8.270 nan 0.000 0.442 110 I N 0.536 121.107 120.570 0.002 0.000 2.493 110 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 110 I C 1.722 177.840 176.117 0.001 0.000 1.160 110 I CA 0.944 62.247 61.300 0.005 0.000 1.445 110 I CB -0.331 37.669 38.000 0.000 0.000 1.086 110 I HN 0.031 nan 8.210 nan 0.000 0.433 111 D N 0.917 121.317 120.400 -0.001 0.000 2.162 111 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 111 D C 2.184 178.487 176.300 0.004 0.000 0.967 111 D CA 0.937 54.936 54.000 -0.002 0.000 0.840 111 D CB 0.045 40.844 40.800 -0.003 0.000 0.972 111 D HN 0.164 nan 8.370 nan 0.000 0.482 112 L N 0.689 121.916 121.223 0.007 0.000 2.083 112 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 112 L C 2.280 179.163 176.870 0.021 0.000 1.083 112 L CA 1.518 56.365 54.840 0.013 0.000 0.752 112 L CB -0.330 41.737 42.059 0.012 0.000 0.899 112 L HN -0.056 nan 8.230 nan 0.000 0.433 113 A N -0.663 122.170 122.820 0.022 0.000 1.845 113 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 113 A C 2.377 179.973 177.584 0.021 0.000 1.195 113 A CA 1.693 53.749 52.037 0.032 0.000 0.616 113 A CB -1.611 17.410 19.000 0.035 0.000 0.832 113 A HN 0.464 nan 8.150 nan 0.000 0.443 114 G N 0.235 109.036 108.800 0.002 0.000 2.529 114 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 114 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 114 G C 1.140 176.043 174.900 0.004 0.000 1.177 114 G CA 1.422 46.514 45.100 -0.014 0.000 0.773 114 G HN 0.502 nan 8.290 nan 0.000 0.573 115 D N 1.071 121.478 120.400 0.011 0.000 2.127 115 D HA -0.135 4.505 4.640 -0.000 0.000 0.190 115 D C 2.281 178.601 176.300 0.034 0.000 1.000 115 D CA 1.160 55.171 54.000 0.018 0.000 0.839 115 D CB -0.475 40.335 40.800 0.016 0.000 0.955 115 D HN 0.239 nan 8.370 nan 0.000 0.446 116 N N 0.789 119.515 118.700 0.044 0.000 2.309 116 N HA -0.062 4.678 4.740 -0.000 0.000 0.182 116 N C 1.837 177.409 175.510 0.103 0.000 1.018 116 N CA 0.837 53.926 53.050 0.065 0.000 0.876 116 N CB -0.124 38.402 38.487 0.065 0.000 0.972 116 N HN 0.120 nan 8.380 nan 0.000 0.434 117 A N 2.574 125.460 122.820 0.110 0.000 1.915 117 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 117 A C -0.044 177.710 177.584 0.284 0.000 1.198 117 A CA 1.804 53.965 52.037 0.207 0.000 0.647 117 A CB -1.580 17.409 19.000 -0.018 0.000 0.825 117 A HN 0.289 nan 8.150 nan 0.000 0.456 118 P HA -0.116 nan 4.420 nan 0.000 0.217 118 P C 1.587 178.942 177.300 0.092 0.000 1.151 118 P CA 1.185 64.362 63.100 0.128 0.000 0.828 118 P CB -0.229 31.516 31.700 0.074 0.000 0.788 119 I N -0.713 119.907 120.570 0.083 0.000 2.163 119 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 119 I C 2.659 178.818 176.117 0.069 0.000 1.085 119 I CA 1.434 62.773 61.300 0.065 0.000 1.347 119 I CB -0.832 37.206 38.000 0.063 0.000 1.044 119 I HN -0.136 nan 8.210 nan 0.000 0.408 120 M N 0.358 120.012 119.600 0.091 0.000 2.144 120 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 120 M C 2.155 178.471 176.300 0.027 0.000 1.067 120 M CA 1.767 57.112 55.300 0.074 0.000 1.095 120 M CB -1.236 31.424 32.600 0.100 0.000 1.365 120 M HN 0.324 nan 8.290 nan 0.000 0.406 121 E N -0.099 120.107 120.200 0.010 0.000 2.028 121 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 121 E C 1.762 178.358 176.600 -0.006 0.000 0.988 121 E CA 1.276 57.660 56.400 -0.027 0.000 0.799 121 E CB -0.239 29.458 29.700 -0.005 0.000 0.755 121 E HN 0.439 nan 8.360 nan 0.000 0.447 122 D N 1.143 121.545 120.400 0.003 0.000 2.123 122 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 122 D C 1.930 178.202 176.300 -0.046 0.000 0.992 122 D CA 0.994 54.978 54.000 -0.027 0.000 0.833 122 D CB -0.125 40.661 40.800 -0.024 0.000 0.954 122 D HN 0.122 nan 8.370 nan 0.000 0.455 123 I N 0.224 120.801 120.570 0.011 0.000 2.099 123 I HA -0.298 3.872 4.170 -0.000 0.000 0.239 123 I C 2.671 178.840 176.117 0.087 0.000 1.066 123 I CA 1.500 62.843 61.300 0.073 0.000 1.324 123 I CB -0.642 37.444 38.000 0.142 0.000 1.037 123 I HN 0.138 nan 8.210 nan 0.000 0.401 124 Q N 0.727 120.580 119.800 0.088 0.000 2.248 124 Q HA -0.231 4.109 4.340 -0.000 0.000 0.208 124 Q C 2.135 178.192 176.000 0.095 0.000 0.984 124 Q CA 2.249 58.128 55.803 0.126 0.000 0.875 124 Q CB -0.134 28.665 28.738 0.102 0.000 0.910 124 Q HN 0.393 nan 8.270 nan 0.000 0.433 125 S N -0.513 115.202 115.700 0.026 0.000 2.335 125 S HA -0.151 4.319 4.470 -0.000 0.000 0.216 125 S C 1.944 176.530 174.600 -0.024 0.000 1.032 125 S CA 1.463 59.659 58.200 -0.006 0.000 1.000 125 S CB -0.483 62.694 63.200 -0.039 0.000 0.928 125 S HN 0.669 nan 8.310 nan 0.000 0.434 126 S N 1.975 117.607 115.700 -0.115 0.000 2.380 126 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 126 S C 1.849 176.498 174.600 0.081 0.000 1.043 126 S CA 1.602 59.681 58.200 -0.201 0.000 1.038 126 S CB -0.693 61.996 63.200 -0.852 0.000 0.872 126 S HN 0.433 nan 8.310 nan 0.000 0.456 127 L N 1.357 122.667 121.223 0.144 0.000 2.056 127 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 127 L C 2.380 179.303 176.870 0.088 0.000 1.078 127 L CA 1.199 56.124 54.840 0.141 0.000 0.749 127 L CB -0.540 41.512 42.059 -0.010 0.000 0.901 127 L HN 0.207 nan 8.230 nan 0.000 0.433 128 D N 0.386 120.863 120.400 0.128 0.000 2.221 128 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 128 D C 1.429 177.770 176.300 0.068 0.000 0.982 128 D CA 1.165 55.264 54.000 0.165 0.000 0.857 128 D CB 0.076 40.962 40.800 0.144 0.000 0.934 128 D HN 0.590 nan 8.370 nan 0.000 0.475 129 E N -0.769 119.419 120.200 -0.020 0.000 2.359 129 E HA -0.037 4.313 4.350 -0.000 0.000 0.187 129 E C 0.541 176.888 176.600 -0.421 0.000 1.081 129 E CA 0.356 56.639 56.400 -0.195 0.000 0.929 129 E CB 0.068 29.609 29.700 -0.265 0.000 1.086 129 E HN 0.387 nan 8.360 nan 0.000 0.462 130 H N -0.774 118.314 119.070 0.030 0.000 3.950 130 H HA 0.263 4.819 4.556 -0.000 0.000 0.262 130 H C -0.173 175.167 175.328 0.020 0.000 1.115 130 H CA -0.166 55.895 56.048 0.021 0.000 1.171 130 H CB 0.715 30.488 29.762 0.020 0.000 1.477 130 H HN 0.117 nan 8.280 nan 0.000 0.729 131 N N 0.389 119.170 118.700 0.135 0.000 2.761 131 N HA 0.106 4.846 4.740 -0.000 0.000 0.283 131 N C -1.064 174.586 175.510 0.232 0.000 1.377 131 N CA -0.703 52.433 53.050 0.143 0.000 0.791 131 N CB 1.466 39.968 38.487 0.025 0.000 1.540 131 N HN -0.091 nan 8.380 nan 0.000 0.539 132 D N 0.270 120.783 120.400 0.189 0.000 2.583 132 D HA 0.053 4.693 4.640 -0.000 0.000 0.232 132 D C -1.245 175.206 176.300 0.250 0.000 1.128 132 D CA 1.286 55.362 54.000 0.128 0.000 0.859 132 D CB -0.083 40.754 40.800 0.062 0.000 1.169 132 D HN 0.407 nan 8.370 nan 0.000 0.481 133 Y N 0.096 120.417 120.300 0.034 0.000 2.638 133 Y HA 0.401 4.951 4.550 -0.000 0.000 0.334 133 Y C -1.419 174.498 175.900 0.029 0.000 1.182 133 Y CA -1.239 56.881 58.100 0.032 0.000 1.102 133 Y CB 0.232 38.715 38.460 0.039 0.000 1.343 133 Y HN 0.177 nan 8.280 nan 0.000 0.463 134 I N 3.543 124.190 120.570 0.130 0.000 2.396 134 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 134 I C 0.007 176.221 176.117 0.163 0.000 0.999 134 I CA -0.686 60.646 61.300 0.054 0.000 1.310 134 I CB 1.762 39.789 38.000 0.044 0.000 1.404 134 I HN 0.754 nan 8.210 nan 0.000 0.496 135 S N 6.987 122.748 115.700 0.101 0.000 2.503 135 S HA 0.723 5.193 4.470 -0.000 0.000 0.301 135 S C -0.970 173.675 174.600 0.075 0.000 1.087 135 S CA -0.753 57.534 58.200 0.145 0.000 1.042 135 S CB 2.035 65.342 63.200 0.180 0.000 1.043 135 S HN 0.460 nan 8.310 nan 0.000 0.489 136 L N 2.887 124.152 121.223 0.070 0.000 2.372 136 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 136 L C -0.689 176.210 176.870 0.049 0.000 0.989 136 L CA 0.163 55.036 54.840 0.055 0.000 0.841 136 L CB 1.696 43.781 42.059 0.043 0.000 1.225 136 L HN 0.941 nan 8.230 nan 0.000 0.414 137 T N 2.147 116.739 114.554 0.063 0.000 2.779 137 T HA 0.376 4.726 4.350 -0.000 0.000 0.280 137 T C 1.026 175.773 174.700 0.077 0.000 0.987 137 T CA 0.133 62.268 62.100 0.057 0.000 0.966 137 T CB 1.385 70.292 68.868 0.064 0.000 0.933 137 T HN 0.717 nan 8.240 nan 0.000 0.442 138 T N -0.750 113.828 114.554 0.040 0.000 3.014 138 T HA 0.117 4.466 4.350 -0.000 0.000 0.250 138 T C 0.984 175.734 174.700 0.083 0.000 1.060 138 T CA -0.310 61.829 62.100 0.066 0.000 1.040 138 T CB 0.032 68.862 68.868 -0.064 0.000 0.971 138 T HN 0.397 nan 8.240 nan 0.000 0.497 139 S N 3.275 119.010 115.700 0.058 0.000 2.593 139 S HA 0.081 4.551 4.470 -0.000 0.000 0.300 139 S C 0.136 174.787 174.600 0.086 0.000 1.267 139 S CA -0.221 58.016 58.200 0.062 0.000 1.065 139 S CB -0.060 63.174 63.200 0.057 0.000 0.807 139 S HN 0.469 nan 8.310 nan 0.000 0.499 140 N N 3.187 121.935 118.700 0.081 0.000 2.473 140 N HA 0.332 5.072 4.740 -0.000 0.000 0.291 140 N C -2.812 172.735 175.510 0.061 0.000 1.083 140 N CA -1.618 51.483 53.050 0.085 0.000 0.951 140 N CB 1.206 39.740 38.487 0.078 0.000 1.164 140 N HN 0.239 nan 8.380 nan 0.000 0.480 141 P HA 0.027 nan 4.420 nan 0.000 0.276 141 P C 1.117 178.467 177.300 0.084 0.000 1.253 141 P CA -0.167 62.972 63.100 0.064 0.000 0.766 141 P CB 1.035 32.760 31.700 0.042 0.000 0.845 142 V N 3.707 123.692 119.914 0.119 0.000 2.407 142 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 142 V C 1.432 177.566 176.094 0.067 0.000 1.055 142 V CA 2.108 64.473 62.300 0.107 0.000 1.049 142 V CB -0.548 31.356 31.823 0.135 0.000 0.662 142 V HN 0.488 nan 8.190 nan 0.000 0.455 143 D N -0.163 120.275 120.400 0.062 0.000 2.097 143 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 143 D C 2.117 178.410 176.300 -0.012 0.000 0.989 143 D CA 1.857 55.873 54.000 0.026 0.000 0.827 143 D CB -0.104 40.717 40.800 0.035 0.000 0.966 143 D HN 0.442 nan 8.370 nan 0.000 0.456 144 L N 0.434 121.659 121.223 0.003 0.000 2.005 144 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 144 L C 2.655 179.539 176.870 0.023 0.000 1.072 144 L CA 0.605 55.437 54.840 -0.013 0.000 0.744 144 L CB -0.320 41.767 42.059 0.046 0.000 0.895 144 L HN -0.015 nan 8.230 nan 0.000 0.433 145 L N -0.184 121.085 121.223 0.077 0.000 2.191 145 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 145 L C 2.228 179.166 176.870 0.113 0.000 1.103 145 L CA 1.077 55.995 54.840 0.131 0.000 0.769 145 L CB -0.503 41.624 42.059 0.113 0.000 0.908 145 L HN 0.376 nan 8.230 nan 0.000 0.438 146 N N 0.284 119.020 118.700 0.060 0.000 2.207 146 N HA -0.187 4.553 4.740 -0.000 0.000 0.182 146 N C 1.917 177.445 175.510 0.031 0.000 1.020 146 N CA 0.789 53.865 53.050 0.044 0.000 0.858 146 N CB 0.033 38.533 38.487 0.021 0.000 0.991 146 N HN 0.003 nan 8.380 nan 0.000 0.427 147 R N 0.197 120.676 120.500 -0.034 0.000 2.097 147 R HA -0.214 4.126 4.340 -0.000 0.000 0.236 147 R C 2.188 178.476 176.300 -0.020 0.000 1.135 147 R CA 2.134 58.167 56.100 -0.112 0.000 0.934 147 R CB -1.466 28.600 30.300 -0.390 0.000 0.846 147 R HN 0.451 nan 8.270 nan 0.000 0.431 148 H N 0.068 119.055 119.070 -0.139 0.000 2.319 148 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 148 H C 1.852 177.241 175.328 0.101 0.000 1.097 148 H CA 2.324 58.416 56.048 0.074 0.000 1.285 148 H CB -0.492 29.373 29.762 0.172 0.000 1.368 148 H HN 0.294 nan 8.280 nan 0.000 0.495 149 L N -0.664 120.558 121.223 -0.002 0.000 2.261 149 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 149 L C 2.167 179.058 176.870 0.036 0.000 1.114 149 L CA 1.282 56.094 54.840 -0.047 0.000 0.777 149 L CB -0.438 41.639 42.059 0.031 0.000 0.910 149 L HN 0.347 nan 8.230 nan 0.000 0.440 150 Y N 0.537 120.808 120.300 -0.048 0.000 2.177 150 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 150 Y C 2.494 178.390 175.900 -0.008 0.000 1.117 150 Y CA 1.173 59.253 58.100 -0.033 0.000 1.114 150 Y CB -0.233 38.208 38.460 -0.033 0.000 1.017 150 Y HN 0.087 nan 8.280 nan 0.000 0.505 151 E N 0.995 121.083 120.200 -0.186 0.000 2.021 151 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 151 E C 2.207 178.710 176.600 -0.162 0.000 1.015 151 E CA 1.564 57.827 56.400 -0.230 0.000 0.824 151 E CB -1.190 28.592 29.700 0.137 0.000 0.762 151 E HN 0.494 nan 8.360 nan 0.000 0.454 152 A N 1.569 124.342 122.820 -0.078 0.000 2.277 152 A HA 0.140 4.460 4.320 -0.000 0.000 0.208 152 A C 1.103 178.624 177.584 -0.104 0.000 1.202 152 A CA 1.043 53.019 52.037 -0.101 0.000 0.762 152 A CB -0.608 18.258 19.000 -0.224 0.000 0.770 152 A HN 0.205 nan 8.150 nan 0.000 0.487 153 G N -1.833 106.897 108.800 -0.116 0.000 2.816 153 G HA2 0.496 4.456 3.960 -0.000 0.000 0.288 153 G HA3 0.496 4.456 3.960 -0.000 0.000 0.288 153 G C -0.886 173.964 174.900 -0.084 0.000 1.334 153 G CA -0.373 44.685 45.100 -0.070 0.000 0.978 153 G HN 0.103 nan 8.290 nan 0.000 0.493 154 D N -0.911 119.465 120.400 -0.040 0.000 2.501 154 D HA 0.201 4.841 4.640 -0.000 0.000 0.224 154 D C 0.714 177.008 176.300 -0.009 0.000 1.202 154 D CA -0.164 53.817 54.000 -0.032 0.000 0.829 154 D CB 0.724 41.511 40.800 -0.021 0.000 1.023 154 D HN 0.093 nan 8.370 nan 0.000 0.499 155 R N 0.525 121.028 120.500 0.004 0.000 2.598 155 R HA 0.495 4.835 4.340 -0.000 0.000 0.279 155 R C 0.484 176.845 176.300 0.101 0.000 0.984 155 R CA -0.580 55.515 56.100 -0.008 0.000 0.999 155 R CB 1.447 31.674 30.300 -0.122 0.000 1.114 155 R HN 0.022 nan 8.270 nan 0.000 0.493 156 S N 0.653 116.385 115.700 0.053 0.000 2.572 156 S HA -0.099 4.371 4.470 -0.000 0.000 0.262 156 S C 1.277 175.891 174.600 0.022 0.000 1.375 156 S CA 0.129 58.373 58.200 0.074 0.000 0.996 156 S CB 0.575 63.778 63.200 0.004 0.000 0.892 156 S HN 0.766 nan 8.310 nan 0.000 0.562 157 R N 0.406 120.825 120.500 -0.135 0.000 2.240 157 R HA 0.150 4.490 4.340 -0.000 0.000 0.203 157 R C 0.863 177.000 176.300 -0.273 0.000 1.011 157 R CA 1.109 56.912 56.100 -0.495 0.000 1.007 157 R CB -0.388 29.487 30.300 -0.709 0.000 0.911 157 R HN 0.659 nan 8.270 nan 0.000 0.468 158 E N 1.053 121.164 120.200 -0.150 0.000 2.416 158 E HA -0.005 4.345 4.350 -0.000 0.000 0.189 158 E C 0.459 177.007 176.600 -0.086 0.000 1.091 158 E CA 0.294 56.631 56.400 -0.105 0.000 0.889 158 E CB 0.408 30.067 29.700 -0.068 0.000 1.015 158 E HN 0.525 nan 8.360 nan 0.000 0.479 159 Q N -0.529 119.211 119.800 -0.099 0.000 2.113 159 Q HA 0.167 4.507 4.340 -0.000 0.000 0.225 159 Q C -0.215 175.738 176.000 -0.078 0.000 0.786 159 Q CA 0.031 55.782 55.803 -0.087 0.000 0.989 159 Q CB 1.587 30.253 28.738 -0.119 0.000 1.174 159 Q HN 0.062 nan 8.270 nan 0.000 0.470 160 V N 2.650 122.512 119.914 -0.088 0.000 2.260 160 V HA 0.305 4.425 4.120 -0.000 0.000 0.262 160 V C -0.138 175.923 176.094 -0.055 0.000 1.163 160 V CA -0.169 62.100 62.300 -0.051 0.000 1.194 160 V CB -0.130 31.676 31.823 -0.030 0.000 1.339 160 V HN 0.211 nan 8.190 nan 0.000 0.492 161 I N 2.107 122.657 120.570 -0.034 0.000 2.395 161 I HA 0.555 4.725 4.170 -0.000 0.000 0.289 161 I C 1.022 177.140 176.117 0.002 0.000 1.023 161 I CA 0.115 61.396 61.300 -0.032 0.000 1.350 161 I CB 1.179 39.163 38.000 -0.027 0.000 1.409 161 I HN 0.483 nan 8.210 nan 0.000 0.507 162 G N 5.528 114.321 108.800 -0.012 0.000 2.416 162 G HA2 0.486 4.446 3.960 -0.000 0.000 0.324 162 G HA3 0.486 4.446 3.960 -0.000 0.000 0.324 162 G C -1.159 173.746 174.900 0.009 0.000 1.194 162 G CA -0.412 44.699 45.100 0.018 0.000 0.922 162 G HN 0.420 nan 8.290 nan 0.000 0.467 163 F N 2.711 122.605 119.950 -0.094 0.000 2.412 163 F HA 0.591 5.118 4.527 -0.000 0.000 0.348 163 F C 0.953 176.604 175.800 -0.247 0.000 1.102 163 F CA 1.087 59.004 58.000 -0.139 0.000 1.196 163 F CB 1.814 40.750 39.000 -0.106 0.000 1.144 163 F HN 0.648 nan 8.300 nan 0.000 0.541 164 G N 3.049 111.207 108.800 -1.069 0.000 4.227 164 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.200 164 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.200 164 G C 1.209 175.579 174.900 -0.884 0.000 0.920 164 G CA 0.260 44.683 45.100 -1.129 0.000 0.953 164 G HN 1.036 nan 8.290 nan 0.000 0.323 165 G N 1.188 109.627 108.800 -0.601 0.000 2.459 165 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 165 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 165 G C 1.733 176.415 174.900 -0.364 0.000 1.183 165 G CA 1.999 46.868 45.100 -0.386 0.000 0.776 165 G HN 0.566 nan 8.290 nan 0.000 0.552 166 R N 0.325 120.528 120.500 -0.496 0.000 2.119 166 R HA -0.121 4.219 4.340 -0.000 0.000 0.246 166 R C 2.366 178.558 176.300 -0.180 0.000 1.146 166 R CA 1.830 57.745 56.100 -0.309 0.000 0.962 166 R CB -1.018 29.099 30.300 -0.305 0.000 0.863 166 R HN 0.403 nan 8.270 nan 0.000 0.442 167 L N 0.143 121.175 121.223 -0.319 0.000 2.109 167 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 167 L C 1.310 178.201 176.870 0.035 0.000 1.086 167 L CA 1.931 56.767 54.840 -0.006 0.000 0.760 167 L CB -0.439 41.695 42.059 0.125 0.000 0.910 167 L HN 0.167 nan 8.230 nan 0.000 0.437 168 D N -0.818 119.567 120.400 -0.025 0.000 2.123 168 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 168 D C 2.174 178.526 176.300 0.088 0.000 0.976 168 D CA 1.499 55.527 54.000 0.047 0.000 0.831 168 D CB 0.029 40.836 40.800 0.011 0.000 0.974 168 D HN 0.343 nan 8.370 nan 0.000 0.469 169 S N 1.006 116.743 115.700 0.062 0.000 2.370 169 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 169 S C 2.162 176.863 174.600 0.168 0.000 1.033 169 S CA 1.142 59.436 58.200 0.156 0.000 1.011 169 S CB -0.209 63.045 63.200 0.090 0.000 0.852 169 S HN 0.355 nan 8.310 nan 0.000 0.457 170 A N 2.109 125.004 122.820 0.126 0.000 1.883 170 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 170 A C 2.198 179.888 177.584 0.177 0.000 1.186 170 A CA 1.359 53.477 52.037 0.135 0.000 0.624 170 A CB -0.487 18.593 19.000 0.132 0.000 0.822 170 A HN 0.408 nan 8.150 nan 0.000 0.444 171 R N -2.038 118.579 120.500 0.194 0.000 2.066 171 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 171 R C 2.033 178.504 176.300 0.286 0.000 1.131 171 R CA 1.443 57.689 56.100 0.243 0.000 0.955 171 R CB -0.599 29.822 30.300 0.201 0.000 0.851 171 R HN 0.556 nan 8.270 nan 0.000 0.432 172 F N 2.235 122.217 119.950 0.054 0.000 2.120 172 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 172 F C 2.045 177.847 175.800 0.003 0.000 1.095 172 F CA 1.537 59.533 58.000 -0.007 0.000 1.249 172 F CB -0.202 38.756 39.000 -0.069 0.000 0.995 172 F HN -0.142 nan 8.300 nan 0.000 0.480 173 R N -1.773 118.707 120.500 -0.034 0.000 2.115 173 R HA -0.185 4.155 4.340 -0.000 0.000 0.226 173 R C 2.149 178.441 176.300 -0.014 0.000 1.100 173 R CA 1.363 57.383 56.100 -0.132 0.000 0.980 173 R CB -0.856 29.420 30.300 -0.039 0.000 0.875 173 R HN 0.412 nan 8.270 nan 0.000 0.445 174 Y N 1.870 122.171 120.300 0.001 0.000 2.163 174 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 174 Y C 2.095 178.020 175.900 0.043 0.000 1.136 174 Y CA 1.373 59.491 58.100 0.029 0.000 1.147 174 Y CB -0.484 38.010 38.460 0.056 0.000 0.987 174 Y HN -0.135 nan 8.280 nan 0.000 0.509 175 V N -0.919 118.859 119.914 -0.227 0.000 2.343 175 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 175 V C 2.390 178.398 176.094 -0.143 0.000 1.051 175 V CA 2.032 64.186 62.300 -0.243 0.000 1.036 175 V CB -1.398 30.430 31.823 0.008 0.000 0.654 175 V HN 0.452 nan 8.190 nan 0.000 0.451 176 L N 1.763 122.927 121.223 -0.098 0.000 2.012 176 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 176 L C 3.051 179.964 176.870 0.071 0.000 1.073 176 L CA 2.230 57.068 54.840 -0.004 0.000 0.748 176 L CB -0.658 41.271 42.059 -0.215 0.000 0.891 176 L HN 0.656 nan 8.230 nan 0.000 0.431 177 S N -1.296 114.378 115.700 -0.044 0.000 2.399 177 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 177 S C 1.830 176.432 174.600 0.002 0.000 1.022 177 S CA 0.881 59.080 58.200 -0.001 0.000 0.983 177 S CB -0.290 62.909 63.200 -0.002 0.000 0.803 177 S HN 0.363 nan 8.310 nan 0.000 0.480 178 E N 1.290 121.417 120.200 -0.122 0.000 2.051 178 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 178 E C 2.269 178.858 176.600 -0.018 0.000 0.991 178 E CA 1.043 57.373 56.400 -0.117 0.000 0.799 178 E CB -0.355 29.188 29.700 -0.261 0.000 0.748 178 E HN 0.525 nan 8.360 nan 0.000 0.449 179 E N -0.000 120.215 120.200 0.025 0.000 2.038 179 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 179 E C 1.890 178.471 176.600 -0.031 0.000 1.000 179 E CA 0.940 57.350 56.400 0.016 0.000 0.803 179 E CB -0.342 29.404 29.700 0.077 0.000 0.750 179 E HN 0.235 nan 8.360 nan 0.000 0.448 180 F N 0.431 120.384 119.950 0.005 0.000 2.780 180 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 180 F C 0.448 176.246 175.800 -0.004 0.000 1.146 180 F CA 0.337 58.342 58.000 0.008 0.000 1.428 180 F CB -0.063 38.944 39.000 0.012 0.000 1.115 180 F HN -0.072 nan 8.300 nan 0.000 0.583 181 D N 0.735 121.221 120.400 0.143 0.000 2.812 181 D HA -0.131 4.509 4.640 -0.000 0.000 0.237 181 D C -0.374 175.979 176.300 0.089 0.000 1.162 181 D CA 0.696 54.745 54.000 0.082 0.000 0.740 181 D CB -0.713 40.117 40.800 0.050 0.000 1.000 181 D HN 0.337 nan 8.370 nan 0.000 0.416 182 A N 1.249 124.121 122.820 0.086 0.000 2.498 182 A HA 0.759 5.079 4.320 -0.000 0.000 0.298 182 A C -2.658 174.944 177.584 0.031 0.000 1.075 182 A CA -1.484 50.585 52.037 0.053 0.000 0.714 182 A CB 1.503 20.529 19.000 0.043 0.000 1.299 182 A HN 0.090 nan 8.150 nan 0.000 0.407 183 P HA 0.021 nan 4.420 nan 0.000 0.260 183 P C 1.087 178.393 177.300 0.011 0.000 1.185 183 P CA 0.157 63.268 63.100 0.018 0.000 0.763 183 P CB 0.664 32.369 31.700 0.008 0.000 0.776 184 V N 3.947 123.880 119.914 0.031 0.000 2.546 184 V HA -0.290 3.830 4.120 -0.000 0.000 0.254 184 V C 1.726 177.822 176.094 0.003 0.000 1.076 184 V CA 1.989 64.306 62.300 0.029 0.000 1.087 184 V CB -0.624 31.248 31.823 0.081 0.000 0.674 184 V HN 0.568 nan 8.190 nan 0.000 0.470 185 Q N -0.649 119.152 119.800 0.002 0.000 2.482 185 Q HA -0.040 4.300 4.340 -0.000 0.000 0.209 185 Q C 1.040 177.027 176.000 -0.022 0.000 0.961 185 Q CA 0.752 56.550 55.803 -0.009 0.000 0.945 185 Q CB -0.041 28.693 28.738 -0.007 0.000 1.012 185 Q HN 0.639 nan 8.270 nan 0.000 0.515 186 N N -0.682 118.000 118.700 -0.031 0.000 2.205 186 N HA 0.064 4.804 4.740 -0.000 0.000 0.201 186 N C -0.638 174.825 175.510 -0.078 0.000 1.128 186 N CA 0.126 53.148 53.050 -0.046 0.000 0.867 186 N CB 1.129 39.592 38.487 -0.039 0.000 0.996 186 N HN -0.114 nan 8.380 nan 0.000 0.503 187 V N 1.120 120.983 119.914 -0.084 0.000 2.383 187 V HA 0.252 4.372 4.120 -0.000 0.000 0.275 187 V C 0.153 176.174 176.094 -0.121 0.000 1.036 187 V CA -0.671 61.549 62.300 -0.135 0.000 0.889 187 V CB 1.740 33.476 31.823 -0.145 0.000 0.985 187 V HN 0.061 nan 8.190 nan 0.000 0.459 188 E N 3.135 123.251 120.200 -0.140 0.000 2.155 188 E HA 0.667 5.017 4.350 -0.000 0.000 0.264 188 E C -0.184 176.334 176.600 -0.137 0.000 0.886 188 E CA -0.312 56.025 56.400 -0.105 0.000 0.752 188 E CB 1.661 31.309 29.700 -0.085 0.000 1.133 188 E HN 0.882 nan 8.360 nan 0.000 0.414 189 G N 2.119 110.844 108.800 -0.125 0.000 2.733 189 G HA2 0.533 4.493 3.960 -0.000 0.000 0.297 189 G HA3 0.533 4.493 3.960 -0.000 0.000 0.297 189 G C -1.009 173.954 174.900 0.105 0.000 1.422 189 G CA -0.328 44.683 45.100 -0.150 0.000 0.942 189 G HN 0.360 nan 8.290 nan 0.000 0.510 190 T N 0.640 115.388 114.554 0.324 0.000 2.883 190 T HA 0.641 4.991 4.350 -0.000 0.000 0.301 190 T C -0.770 174.062 174.700 0.221 0.000 1.158 190 T CA -0.406 61.881 62.100 0.312 0.000 1.007 190 T CB 1.748 70.825 68.868 0.347 0.000 1.186 190 T HN 0.441 nan 8.240 nan 0.000 0.499 191 I N 2.635 123.223 120.570 0.028 0.000 2.468 191 I HA 0.421 4.591 4.170 -0.000 0.000 0.285 191 I C -0.706 175.290 176.117 -0.202 0.000 1.039 191 I CA -0.647 60.548 61.300 -0.174 0.000 1.074 191 I CB 1.428 39.276 38.000 -0.253 0.000 1.228 191 I HN 0.340 nan 8.210 nan 0.000 0.436 192 L N 4.628 125.695 121.223 -0.259 0.000 2.491 192 L HA 0.881 5.221 4.340 -0.000 0.000 0.264 192 L C 0.984 177.644 176.870 -0.349 0.000 1.053 192 L CA -0.358 54.255 54.840 -0.377 0.000 0.858 192 L CB 1.110 42.859 42.059 -0.517 0.000 1.519 192 L HN 0.787 nan 8.230 nan 0.000 0.508 193 G N 0.206 108.715 108.800 -0.486 0.000 2.527 193 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.227 193 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.227 193 G C -0.548 174.315 174.900 -0.060 0.000 1.291 193 G CA -0.165 44.789 45.100 -0.243 0.000 0.904 193 G HN 0.731 nan 8.290 nan 0.000 0.577 194 E N 0.213 120.440 120.200 0.045 0.000 2.313 194 E HA 0.308 4.658 4.350 -0.000 0.000 0.276 194 E C -0.080 176.542 176.600 0.037 0.000 1.031 194 E CA -0.504 55.928 56.400 0.053 0.000 0.857 194 E CB 0.438 30.159 29.700 0.035 0.000 1.040 194 E HN 0.610 nan 8.360 nan 0.000 0.408 195 H N 3.786 122.823 119.070 -0.055 0.000 3.195 195 H HA 0.285 4.841 4.556 -0.000 0.000 0.241 195 H C -0.031 175.276 175.328 -0.034 0.000 1.823 195 H CA 0.919 56.930 56.048 -0.061 0.000 1.466 195 H CB -0.511 29.218 29.762 -0.055 0.000 1.819 195 H HN 0.651 nan 8.280 nan 0.000 0.575 196 G N 2.081 110.796 108.800 -0.140 0.000 2.623 196 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.085 196 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.085 196 G C 0.227 175.071 174.900 -0.093 0.000 1.116 196 G CA 0.058 45.065 45.100 -0.156 0.000 1.200 196 G HN 0.376 nan 8.290 nan 0.000 0.556 197 D N 0.901 121.263 120.400 -0.063 0.000 2.183 197 D HA 0.131 4.771 4.640 -0.000 0.000 0.205 197 D C 1.799 178.076 176.300 -0.038 0.000 0.962 197 D CA 1.132 55.105 54.000 -0.044 0.000 0.849 197 D CB 0.152 40.933 40.800 -0.031 0.000 0.978 197 D HN 0.417 nan 8.370 nan 0.000 0.488 198 A N 2.227 125.027 122.820 -0.032 0.000 3.063 198 A HA 0.114 4.434 4.320 -0.000 0.000 0.263 198 A C 0.186 177.749 177.584 -0.034 0.000 1.736 198 A CA -0.233 51.788 52.037 -0.026 0.000 1.408 198 A CB -0.800 18.191 19.000 -0.015 0.000 1.108 198 A HN 0.187 nan 8.150 nan 0.000 0.621 199 Q N -0.061 119.701 119.800 -0.064 0.000 2.316 199 Q HA 0.604 4.944 4.340 -0.000 0.000 0.264 199 Q C -1.299 174.616 176.000 -0.142 0.000 0.987 199 Q CA -0.866 54.876 55.803 -0.102 0.000 0.852 199 Q CB 1.975 30.646 28.738 -0.111 0.000 1.287 199 Q HN 0.079 nan 8.270 nan 0.000 0.448 200 V N 3.447 123.253 119.914 -0.180 0.000 2.299 200 V HA 0.276 4.396 4.120 -0.000 0.000 0.255 200 V C -2.241 173.714 176.094 -0.232 0.000 1.100 200 V CA -1.791 60.389 62.300 -0.200 0.000 0.938 200 V CB 0.132 31.829 31.823 -0.209 0.000 1.139 200 V HN 0.736 nan 8.190 nan 0.000 0.490 201 P HA 0.129 nan 4.420 nan 0.000 0.274 201 P C 0.114 177.273 177.300 -0.234 0.000 1.291 201 P CA -0.014 62.778 63.100 -0.513 0.000 0.815 201 P CB 0.667 31.940 31.700 -0.712 0.000 0.897 202 V N 5.451 125.318 119.914 -0.078 0.000 2.070 202 V HA -0.034 4.086 4.120 -0.000 0.000 0.239 202 V C 1.167 177.398 176.094 0.228 0.000 1.472 202 V CA 0.647 63.035 62.300 0.147 0.000 1.453 202 V CB -1.885 30.103 31.823 0.275 0.000 1.503 202 V HN 0.509 nan 8.190 nan 0.000 0.501 203 F N 2.098 122.205 119.950 0.262 0.000 2.293 203 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 203 F C 2.653 178.667 175.800 0.357 0.000 1.086 203 F CA 1.589 59.797 58.000 0.347 0.000 1.375 203 F CB -0.253 38.936 39.000 0.314 0.000 1.045 203 F HN 0.587 nan 8.300 nan 0.000 0.516 204 S N 0.049 116.015 115.700 0.443 0.000 2.399 204 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 204 S C 1.561 176.271 174.600 0.184 0.000 1.022 204 S CA 1.057 59.433 58.200 0.292 0.000 0.983 204 S CB -0.405 62.934 63.200 0.232 0.000 0.803 204 S HN 0.435 nan 8.310 nan 0.000 0.480 205 K N 0.930 121.418 120.400 0.147 0.000 2.399 205 K HA 0.345 4.665 4.320 -0.000 0.000 0.204 205 K C -0.545 176.063 176.600 0.014 0.000 1.023 205 K CA -0.204 56.092 56.287 0.013 0.000 1.127 205 K CB 0.846 33.263 32.500 -0.139 0.000 0.856 205 K HN 0.190 nan 8.250 nan 0.000 0.514 206 V N 2.277 122.262 119.914 0.118 0.000 2.599 206 V HA 0.019 4.139 4.120 -0.000 0.000 0.300 206 V C 0.443 176.521 176.094 -0.026 0.000 1.034 206 V CA 0.354 62.694 62.300 0.067 0.000 1.115 206 V CB 0.452 32.434 31.823 0.265 0.000 0.934 206 V HN 0.245 nan 8.190 nan 0.000 0.485 207 R N 3.095 123.530 120.500 -0.108 0.000 2.628 207 R HA 0.730 5.070 4.340 -0.000 0.000 0.288 207 R C -1.946 174.232 176.300 -0.204 0.000 0.980 207 R CA -0.549 55.468 56.100 -0.140 0.000 0.891 207 R CB 2.301 32.536 30.300 -0.109 0.000 1.188 207 R HN 0.506 nan 8.270 nan 0.000 0.450 208 V N 4.600 124.370 119.914 -0.239 0.000 2.488 208 V HA 0.195 4.315 4.120 -0.000 0.000 0.293 208 V C -0.003 175.997 176.094 -0.157 0.000 1.027 208 V CA -0.535 61.603 62.300 -0.269 0.000 0.862 208 V CB 1.531 33.034 31.823 -0.533 0.000 1.008 208 V HN 0.960 nan 8.190 nan 0.000 0.428 209 D N 2.011 122.349 120.400 -0.104 0.000 2.845 209 D HA -0.216 4.424 4.640 -0.000 0.000 0.167 209 D C 0.648 176.915 176.300 -0.055 0.000 1.672 209 D CA 2.835 56.799 54.000 -0.061 0.000 1.924 209 D CB -0.696 40.081 40.800 -0.038 0.000 1.372 209 D HN 1.436 nan 8.370 nan 0.000 0.423 210 T N -3.515 110.997 114.554 -0.070 0.000 2.967 210 T HA 0.023 4.373 4.350 -0.000 0.000 0.287 210 T C -2.070 172.577 174.700 -0.087 0.000 1.686 210 T CA -0.142 61.918 62.100 -0.065 0.000 0.999 210 T CB -0.161 68.677 68.868 -0.050 0.000 2.136 210 T HN -0.060 nan 8.240 nan 0.000 0.536 211 D N 2.823 123.178 120.400 -0.074 0.000 2.456 211 D HA 0.440 5.080 4.640 -0.000 0.000 0.287 211 D C -2.075 174.165 176.300 -0.101 0.000 1.186 211 D CA -0.754 53.199 54.000 -0.078 0.000 0.916 211 D CB 1.126 41.895 40.800 -0.051 0.000 1.029 211 D HN 0.457 nan 8.370 nan 0.000 0.498 220 F N 1.771 121.755 119.950 0.058 0.000 2.402 220 F HA 0.234 4.761 4.527 -0.000 0.000 0.355 220 F C 0.998 176.741 175.800 -0.094 0.000 1.123 220 F CA -0.591 57.403 58.000 -0.009 0.000 1.021 220 F CB 1.542 40.508 39.000 -0.057 0.000 1.160 220 F HN 0.230 nan 8.300 nan 0.000 0.451 221 S N 1.183 116.941 115.700 0.097 0.000 2.589 221 S HA 0.288 4.758 4.470 -0.000 0.000 0.265 221 S C 1.450 176.012 174.600 -0.064 0.000 1.342 221 S CA -0.220 57.980 58.200 0.000 0.000 1.005 221 S CB 1.249 64.447 63.200 -0.003 0.000 0.909 221 S HN 0.854 nan 8.310 nan 0.000 0.555 222 G N 0.892 109.623 108.800 -0.116 0.000 2.462 222 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 222 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 222 G C 1.033 175.848 174.900 -0.142 0.000 1.121 222 G CA 0.918 45.907 45.100 -0.185 0.000 0.758 222 G HN 0.940 nan 8.290 nan 0.000 0.559 223 D N 0.124 120.476 120.400 -0.081 0.000 2.346 223 D HA 0.012 4.652 4.640 -0.000 0.000 0.206 223 D C 1.756 178.036 176.300 -0.033 0.000 1.001 223 D CA 0.379 54.348 54.000 -0.052 0.000 0.871 223 D CB -0.257 40.524 40.800 -0.032 0.000 0.943 223 D HN 0.417 nan 8.370 nan 0.000 0.518 224 E N 0.983 121.171 120.200 -0.021 0.000 2.076 224 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 224 E C 1.977 178.558 176.600 -0.032 0.000 0.979 224 E CA 0.528 56.949 56.400 0.033 0.000 0.807 224 E CB 0.166 29.960 29.700 0.156 0.000 0.761 224 E HN 0.246 nan 8.360 nan 0.000 0.454 225 K N 0.960 121.242 120.400 -0.197 0.000 2.057 225 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 225 K C 2.112 178.652 176.600 -0.100 0.000 1.049 225 K CA 1.188 57.210 56.287 -0.440 0.000 0.931 225 K CB -0.057 31.940 32.500 -0.838 0.000 0.714 225 K HN 0.076 nan 8.250 nan 0.000 0.440 226 E N 1.103 121.260 120.200 -0.072 0.000 2.106 226 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 226 E C 2.164 178.782 176.600 0.030 0.000 0.984 226 E CA 1.086 57.484 56.400 -0.002 0.000 0.806 226 E CB 0.157 29.846 29.700 -0.018 0.000 0.750 226 E HN 0.235 nan 8.360 nan 0.000 0.458 227 Q N 0.159 119.974 119.800 0.024 0.000 2.119 227 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 227 Q C 1.992 178.033 176.000 0.068 0.000 0.972 227 Q CA 1.149 56.975 55.803 0.038 0.000 0.847 227 Q CB 0.008 28.764 28.738 0.030 0.000 0.903 227 Q HN 0.323 nan 8.270 nan 0.000 0.433 228 L N -0.078 121.206 121.223 0.102 0.000 2.023 228 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 228 L C 2.281 179.250 176.870 0.164 0.000 1.073 228 L CA 0.934 55.870 54.840 0.159 0.000 0.745 228 L CB -0.428 41.783 42.059 0.253 0.000 0.900 228 L HN 0.339 nan 8.230 nan 0.000 0.435 229 L N -0.377 120.954 121.223 0.180 0.000 2.349 229 L HA -0.149 4.191 4.340 -0.000 0.000 0.220 229 L C 2.459 179.377 176.870 0.079 0.000 1.130 229 L CA 0.911 55.823 54.840 0.120 0.000 0.791 229 L CB -1.036 41.095 42.059 0.120 0.000 0.918 229 L HN 0.332 nan 8.230 nan 0.000 0.444 230 G N -0.168 108.678 108.800 0.077 0.000 2.454 230 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 230 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 230 G C 1.127 176.063 174.900 0.061 0.000 1.217 230 G CA 0.546 45.680 45.100 0.056 0.000 0.799 230 G HN 0.276 nan 8.290 nan 0.000 0.538 231 D N 0.386 120.827 120.400 0.067 0.000 2.182 231 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 231 D C 2.394 178.746 176.300 0.086 0.000 0.986 231 D CA 0.707 54.748 54.000 0.067 0.000 0.847 231 D CB -0.197 40.636 40.800 0.054 0.000 0.942 231 D HN 0.218 nan 8.370 nan 0.000 0.467 232 L N 1.182 122.465 121.223 0.100 0.000 1.976 232 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 232 L C 2.294 179.217 176.870 0.087 0.000 1.071 232 L CA 1.806 56.714 54.840 0.113 0.000 0.746 232 L CB -0.956 41.165 42.059 0.104 0.000 0.890 232 L HN -0.071 nan 8.230 nan 0.000 0.432 233 Q N -0.148 119.688 119.800 0.060 0.000 2.077 233 Q HA -0.316 4.024 4.340 -0.000 0.000 0.206 233 Q C 2.239 178.269 176.000 0.051 0.000 0.989 233 Q CA 2.526 58.354 55.803 0.043 0.000 0.853 233 Q CB -0.252 28.504 28.738 0.030 0.000 0.907 233 Q HN 0.771 nan 8.270 nan 0.000 0.418 234 E N -0.587 119.647 120.200 0.058 0.000 2.077 234 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 234 E C 2.065 178.711 176.600 0.078 0.000 0.989 234 E CA 1.238 57.674 56.400 0.059 0.000 0.800 234 E CB -0.136 29.599 29.700 0.057 0.000 0.746 234 E HN 0.240 nan 8.360 nan 0.000 0.452 235 S N -0.497 115.267 115.700 0.108 0.000 2.382 235 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 235 S C 1.943 176.610 174.600 0.113 0.000 1.027 235 S CA 1.185 59.472 58.200 0.145 0.000 0.991 235 S CB -0.266 63.076 63.200 0.236 0.000 0.823 235 S HN 0.449 nan 8.310 nan 0.000 0.469 236 A N 1.166 124.044 122.820 0.097 0.000 1.969 236 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 236 A C 2.150 179.764 177.584 0.050 0.000 1.169 236 A CA 1.289 53.370 52.037 0.074 0.000 0.635 236 A CB -0.450 18.587 19.000 0.061 0.000 0.810 236 A HN 0.508 nan 8.150 nan 0.000 0.445 237 M N -0.015 119.611 119.600 0.045 0.000 2.254 237 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 237 M C 1.163 177.482 176.300 0.031 0.000 1.066 237 M CA 1.095 56.413 55.300 0.031 0.000 1.123 237 M CB -1.271 31.345 32.600 0.028 0.000 1.388 237 M HN 0.353 nan 8.290 nan 0.000 0.425 238 D N -0.312 120.115 120.400 0.045 0.000 2.221 238 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 238 D C 2.013 178.331 176.300 0.031 0.000 0.982 238 D CA 1.037 55.062 54.000 0.042 0.000 0.857 238 D CB 0.112 40.948 40.800 0.060 0.000 0.934 238 D HN 0.238 nan 8.370 nan 0.000 0.475 239 V N 0.152 120.084 119.914 0.030 0.000 3.307 239 V HA 0.032 4.152 4.120 -0.000 0.000 0.253 239 V C 1.895 177.987 176.094 -0.003 0.000 1.149 239 V CA 0.347 62.654 62.300 0.013 0.000 1.112 239 V CB 0.137 31.973 31.823 0.022 0.000 0.777 239 V HN 0.044 nan 8.190 nan 0.000 0.464 240 I N -0.409 120.164 120.570 0.006 0.000 2.852 240 I HA 0.024 4.194 4.170 -0.000 0.000 0.264 240 I C 2.230 178.343 176.117 -0.007 0.000 1.179 240 I CA 1.149 62.447 61.300 -0.003 0.000 1.480 240 I CB 0.129 38.129 38.000 0.001 0.000 1.111 240 I HN 0.331 nan 8.210 nan 0.000 0.441 241 E N 0.315 120.515 120.200 0.000 0.000 2.182 241 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 241 E C 2.115 178.715 176.600 -0.001 0.000 0.933 241 E CA -0.189 56.211 56.400 -0.001 0.000 0.940 241 E CB 0.286 29.989 29.700 0.005 0.000 0.945 241 E HN 0.085 nan 8.360 nan 0.000 0.477 242 R N 1.246 121.750 120.500 0.006 0.000 2.170 242 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 242 R C 1.925 178.225 176.300 0.001 0.000 1.145 242 R CA 1.140 57.245 56.100 0.008 0.000 0.984 242 R CB -0.276 30.034 30.300 0.018 0.000 0.869 242 R HN 0.134 nan 8.270 nan 0.000 0.455 243 K N -1.156 119.240 120.400 -0.008 0.000 2.262 243 K HA 0.020 4.340 4.320 -0.000 0.000 0.200 243 K C 0.975 177.552 176.600 -0.038 0.000 1.058 243 K CA 1.060 57.332 56.287 -0.024 0.000 0.974 243 K CB 0.511 32.987 32.500 -0.039 0.000 0.910 243 K HN 0.218 nan 8.250 nan 0.000 0.484 244 G N 0.136 108.915 108.800 -0.035 0.000 2.232 244 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.226 244 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.226 244 G C -0.065 174.804 174.900 -0.052 0.000 0.996 244 G CA 0.072 45.149 45.100 -0.038 0.000 0.626 244 G HN 0.731 nan 8.290 nan 0.000 0.509 245 A N -0.484 122.293 122.820 -0.073 0.000 2.577 245 A HA 0.823 5.143 4.320 -0.000 0.000 0.297 245 A C -0.136 177.380 177.584 -0.115 0.000 1.060 245 A CA 0.674 52.657 52.037 -0.089 0.000 0.697 245 A CB 0.650 19.583 19.000 -0.112 0.000 1.281 245 A HN 1.790 nan 8.150 nan 0.000 0.402 246 T N -0.565 113.939 114.554 -0.083 0.000 2.761 246 T HA 0.559 4.909 4.350 -0.000 0.000 0.296 246 T C 0.300 174.916 174.700 -0.140 0.000 0.934 246 T CA 0.393 62.449 62.100 -0.073 0.000 1.091 246 T CB 1.614 70.486 68.868 0.007 0.000 0.896 246 T HN 0.832 nan 8.240 nan 0.000 0.515 247 E N 1.987 122.048 120.200 -0.231 0.000 3.312 247 E HA 0.166 4.516 4.350 -0.000 0.000 0.178 247 E C 1.104 177.622 176.600 -0.137 0.000 1.204 247 E CA -0.495 55.692 56.400 -0.355 0.000 1.335 247 E CB -0.066 29.140 29.700 -0.825 0.000 1.680 247 E HN 0.760 nan 8.360 nan 0.000 0.503 248 W N 1.410 122.714 121.300 0.008 0.000 2.332 248 W HA -0.063 4.597 4.660 -0.000 0.000 0.321 248 W C 2.214 178.748 176.519 0.024 0.000 1.219 248 W CA 0.557 57.911 57.345 0.015 0.000 1.277 248 W CB -0.742 28.723 29.460 0.008 0.000 1.161 248 W HN 0.368 nan 8.180 nan 0.000 0.476 249 G N 1.335 110.289 108.800 0.256 0.000 2.681 249 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 249 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 249 G C -0.875 174.142 174.900 0.196 0.000 1.210 249 G CA 1.874 47.091 45.100 0.194 0.000 0.783 249 G HN 0.180 nan 8.290 nan 0.000 0.609 250 P HA 0.027 nan 4.420 nan 0.000 0.215 250 P C 2.279 179.492 177.300 -0.145 0.000 1.157 250 P CA 2.014 65.104 63.100 -0.016 0.000 0.863 250 P CB -0.239 31.410 31.700 -0.085 0.000 0.787 251 A N 0.119 122.927 122.820 -0.020 0.000 1.859 251 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 251 A C 2.446 180.048 177.584 0.030 0.000 1.198 251 A CA 2.480 54.521 52.037 0.007 0.000 0.629 251 A CB -1.367 17.728 19.000 0.158 0.000 0.830 251 A HN -0.008 nan 8.150 nan 0.000 0.446 252 R N -0.090 120.473 120.500 0.106 0.000 2.080 252 R HA -0.093 4.247 4.340 -0.000 0.000 0.236 252 R C 2.219 178.597 176.300 0.129 0.000 1.137 252 R CA 2.254 58.411 56.100 0.095 0.000 0.943 252 R CB -1.566 28.794 30.300 0.099 0.000 0.846 252 R HN 0.418 nan 8.270 nan 0.000 0.431 253 G N -0.458 108.458 108.800 0.193 0.000 2.503 253 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.221 253 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.221 253 G C 1.458 176.546 174.900 0.313 0.000 1.131 253 G CA 1.263 46.575 45.100 0.355 0.000 0.756 253 G HN 0.280 nan 8.290 nan 0.000 0.572 254 V N 1.337 121.244 119.914 -0.012 0.000 2.323 254 V HA -0.057 4.063 4.120 -0.000 0.000 0.244 254 V C 3.317 179.415 176.094 0.007 0.000 1.041 254 V CA 1.896 64.131 62.300 -0.109 0.000 1.025 254 V CB -0.900 30.727 31.823 -0.327 0.000 0.656 254 V HN 0.481 nan 8.190 nan 0.000 0.451 255 A N -0.796 122.030 122.820 0.011 0.000 1.948 255 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 255 A C 2.171 179.804 177.584 0.083 0.000 1.177 255 A CA 2.346 54.394 52.037 0.017 0.000 0.636 255 A CB -1.039 17.956 19.000 -0.008 0.000 0.815 255 A HN 0.779 nan 8.150 nan 0.000 0.449 256 H N -1.064 118.012 119.070 0.010 0.000 2.319 256 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 256 H C 2.130 177.472 175.328 0.022 0.000 1.092 256 H CA 1.709 57.768 56.048 0.019 0.000 1.302 256 H CB -0.117 29.675 29.762 0.050 0.000 1.373 256 H HN 0.462 nan 8.280 nan 0.000 0.497 257 M N 0.053 119.655 119.600 0.003 0.000 2.132 257 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 257 M C 2.484 178.774 176.300 -0.017 0.000 1.065 257 M CA 0.939 56.197 55.300 -0.069 0.000 1.122 257 M CB 0.012 32.608 32.600 -0.006 0.000 1.365 257 M HN 0.170 nan 8.290 nan 0.000 0.411 258 V N 0.542 120.458 119.914 0.004 0.000 2.568 258 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 258 V C 2.141 178.219 176.094 -0.027 0.000 1.072 258 V CA 2.068 64.363 62.300 -0.007 0.000 1.084 258 V CB -0.873 30.942 31.823 -0.013 0.000 0.676 258 V HN 0.532 nan 8.190 nan 0.000 0.469 259 E N 0.215 120.398 120.200 -0.030 0.000 2.112 259 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 259 E C 2.277 178.859 176.600 -0.030 0.000 0.979 259 E CA 0.960 57.301 56.400 -0.098 0.000 0.814 259 E CB -0.227 29.428 29.700 -0.075 0.000 0.762 259 E HN 0.533 nan 8.360 nan 0.000 0.460 260 A N 1.198 124.033 122.820 0.024 0.000 1.892 260 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 260 A C 2.109 179.717 177.584 0.040 0.000 1.188 260 A CA 1.547 53.606 52.037 0.038 0.000 0.631 260 A CB -0.660 18.327 19.000 -0.022 0.000 0.822 260 A HN 0.335 nan 8.150 nan 0.000 0.447 261 I N -0.644 119.938 120.570 0.020 0.000 2.086 261 I HA -0.217 3.953 4.170 -0.000 0.000 0.233 261 I C 2.371 178.521 176.117 0.056 0.000 1.060 261 I CA 1.163 62.480 61.300 0.029 0.000 1.326 261 I CB -0.573 37.438 38.000 0.018 0.000 1.067 261 I HN 0.251 nan 8.210 nan 0.000 0.398 262 L N -0.012 121.237 121.223 0.044 0.000 2.137 262 L HA -0.290 4.050 4.340 -0.000 0.000 0.213 262 L C 2.094 179.095 176.870 0.217 0.000 1.085 262 L CA 1.652 56.542 54.840 0.083 0.000 0.760 262 L CB -0.780 41.293 42.059 0.024 0.000 0.893 262 L HN 0.437 nan 8.230 nan 0.000 0.434 263 H N -1.835 117.248 119.070 0.023 0.000 2.586 263 H HA -0.009 4.547 4.556 -0.000 0.000 0.273 263 H C 0.009 175.349 175.328 0.020 0.000 0.997 263 H CA -0.269 55.792 56.048 0.021 0.000 1.177 263 H CB 0.499 30.276 29.762 0.025 0.000 1.471 263 H HN 0.182 nan 8.280 nan 0.000 0.538 264 D N 1.379 121.858 120.400 0.131 0.000 2.737 264 D HA -0.161 4.479 4.640 -0.000 0.000 0.238 264 D C 1.362 177.704 176.300 0.069 0.000 1.157 264 D CA 0.963 55.008 54.000 0.074 0.000 0.694 264 D CB -0.848 39.982 40.800 0.050 0.000 1.021 264 D HN 0.545 nan 8.370 nan 0.000 0.420 265 T N -1.533 113.070 114.554 0.081 0.000 3.088 265 T HA 0.288 4.638 4.350 -0.000 0.000 0.259 265 T C 1.890 176.623 174.700 0.054 0.000 1.122 265 T CA 0.937 63.082 62.100 0.075 0.000 1.095 265 T CB 0.070 68.997 68.868 0.099 0.000 0.930 265 T HN 1.219 nan 8.240 nan 0.000 0.508 266 G N 1.099 109.924 108.800 0.042 0.000 2.203 266 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 266 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 266 G C -0.188 174.735 174.900 0.038 0.000 1.012 266 G CA 0.455 45.575 45.100 0.033 0.000 0.749 266 G HN 0.769 nan 8.290 nan 0.000 0.512 267 E N -0.773 119.451 120.200 0.041 0.000 2.390 267 E HA 0.414 4.764 4.350 -0.000 0.000 0.261 267 E C 0.199 176.817 176.600 0.030 0.000 1.076 267 E CA -0.388 56.041 56.400 0.047 0.000 0.905 267 E CB 0.800 30.534 29.700 0.056 0.000 0.984 267 E HN 0.104 nan 8.360 nan 0.000 0.427 268 V N 5.945 125.891 119.914 0.054 0.000 2.311 268 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 268 V C -0.104 176.016 176.094 0.043 0.000 1.022 268 V CA -0.373 61.962 62.300 0.059 0.000 0.830 268 V CB 0.341 32.249 31.823 0.142 0.000 1.012 268 V HN 0.516 nan 8.190 nan 0.000 0.452 269 L N 6.563 127.764 121.223 -0.037 0.000 2.301 269 L HA 0.662 5.002 4.340 -0.000 0.000 0.264 269 L C -2.422 174.363 176.870 -0.142 0.000 1.016 269 L CA -2.105 52.688 54.840 -0.078 0.000 0.821 269 L CB 3.185 45.152 42.059 -0.153 0.000 1.346 269 L HN 0.350 nan 8.230 nan 0.000 0.429 270 P HA 0.302 nan 4.420 nan 0.000 0.287 270 P C -1.380 175.755 177.300 -0.275 0.000 1.294 270 P CA -0.107 62.841 63.100 -0.254 0.000 0.776 270 P CB 1.525 33.078 31.700 -0.244 0.000 0.889 271 A N 2.736 125.397 122.820 -0.265 0.000 2.454 271 A HA 0.580 4.900 4.320 -0.000 0.000 0.302 271 A C -0.429 177.024 177.584 -0.218 0.000 1.079 271 A CA -0.720 51.178 52.037 -0.231 0.000 0.731 271 A CB 1.521 20.421 19.000 -0.167 0.000 1.299 271 A HN 0.377 nan 8.150 nan 0.000 0.413 272 S N 0.657 116.254 115.700 -0.171 0.000 2.410 272 S HA 0.558 5.028 4.470 -0.000 0.000 0.304 272 S C -0.126 174.420 174.600 -0.091 0.000 1.095 272 S CA -0.039 58.089 58.200 -0.120 0.000 1.089 272 S CB -0.659 62.493 63.200 -0.079 0.000 0.968 272 S HN 1.783 nan 8.310 nan 0.000 0.480 273 V N 2.693 122.554 119.914 -0.088 0.000 3.155 273 V HA 0.760 4.880 4.120 -0.000 0.000 0.313 273 V C -0.548 175.497 176.094 -0.081 0.000 1.162 273 V CA -1.454 60.783 62.300 -0.105 0.000 1.048 273 V CB 1.480 33.229 31.823 -0.124 0.000 1.092 273 V HN 0.655 nan 8.190 nan 0.000 0.447 274 K N 1.736 122.037 120.400 -0.164 0.000 2.316 274 K HA 0.482 4.802 4.320 -0.000 0.000 0.289 274 K C -0.752 175.812 176.600 -0.059 0.000 1.070 274 K CA -0.087 56.121 56.287 -0.131 0.000 0.928 274 K CB -0.063 32.264 32.500 -0.289 0.000 1.039 274 K HN 0.772 nan 8.250 nan 0.000 0.480 275 L N 4.449 125.690 121.223 0.030 0.000 2.349 275 L HA 0.244 4.584 4.340 -0.000 0.000 0.275 275 L C 0.184 177.101 176.870 0.077 0.000 1.115 275 L CA 0.063 54.956 54.840 0.088 0.000 0.820 275 L CB 0.959 43.127 42.059 0.182 0.000 1.135 275 L HN 0.777 nan 8.230 nan 0.000 0.445 276 E N 2.263 122.509 120.200 0.078 0.000 4.052 276 E HA 0.312 4.662 4.350 -0.000 0.000 0.219 276 E C 0.539 177.182 176.600 0.073 0.000 1.166 276 E CA 0.199 56.642 56.400 0.071 0.000 1.338 276 E CB 1.022 30.756 29.700 0.056 0.000 1.212 276 E HN 0.968 nan 8.360 nan 0.000 0.432 277 G N 1.216 110.076 108.800 0.100 0.000 2.659 277 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.202 277 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.202 277 G C 0.028 175.008 174.900 0.135 0.000 1.186 277 G CA -0.747 44.408 45.100 0.092 0.000 0.783 277 G HN 0.339 nan 8.290 nan 0.000 0.521 278 E N 0.433 120.714 120.200 0.135 0.000 2.975 278 E HA 0.276 4.626 4.350 -0.000 0.000 0.269 278 E C 0.729 177.550 176.600 0.367 0.000 0.905 278 E CA 1.067 57.561 56.400 0.157 0.000 0.967 278 E CB -0.424 29.404 29.700 0.215 0.000 0.925 278 E HN 0.714 nan 8.360 nan 0.000 0.507 279 F N 0.053 120.076 119.950 0.121 0.000 2.825 279 F HA -0.280 4.247 4.527 -0.000 0.000 0.358 279 F C 1.082 177.061 175.800 0.298 0.000 0.639 279 F CA 1.239 59.355 58.000 0.195 0.000 1.153 279 F CB -1.637 37.477 39.000 0.190 0.000 1.610 279 F HN 0.921 nan 8.300 nan 0.000 0.305 283 E N -0.392 119.890 120.200 0.137 0.000 2.437 283 E HA 0.442 4.792 4.350 -0.000 0.000 0.280 283 E C -1.195 175.438 176.600 0.054 0.000 1.044 283 E CA -1.005 55.447 56.400 0.087 0.000 0.826 283 E CB 2.387 32.127 29.700 0.068 0.000 1.358 283 E HN 0.548 nan 8.360 nan 0.000 0.459 284 D N -0.411 120.025 120.400 0.059 0.000 2.697 284 D HA -0.199 4.441 4.640 -0.000 0.000 0.235 284 D C -1.130 175.186 176.300 0.026 0.000 1.167 284 D CA 2.117 56.154 54.000 0.063 0.000 0.656 284 D CB -0.711 40.127 40.800 0.063 0.000 1.025 284 D HN 0.686 nan 8.370 nan 0.000 0.419 285 T N -1.306 113.237 114.554 -0.018 0.000 2.693 285 T HA 0.797 5.147 4.350 -0.000 0.000 0.304 285 T C -2.058 172.572 174.700 -0.117 0.000 1.471 285 T CA 0.008 62.037 62.100 -0.119 0.000 0.993 285 T CB 1.419 70.136 68.868 -0.252 0.000 1.554 285 T HN 0.918 nan 8.240 nan 0.000 0.496 286 A N 2.426 125.145 122.820 -0.169 0.000 2.522 286 A HA 0.629 4.949 4.320 -0.000 0.000 0.290 286 A C -1.231 176.413 177.584 0.100 0.000 1.047 286 A CA -0.684 51.344 52.037 -0.016 0.000 0.935 286 A CB 0.142 19.108 19.000 -0.056 0.000 1.451 286 A HN 1.039 nan 8.150 nan 0.000 0.398 287 F N 0.588 120.445 119.950 -0.155 0.000 3.012 287 F HA 0.924 5.451 4.527 -0.000 0.000 0.346 287 F C 0.451 176.128 175.800 -0.205 0.000 1.239 287 F CA -2.143 55.755 58.000 -0.170 0.000 1.028 287 F CB 0.096 38.981 39.000 -0.192 0.000 1.497 287 F HN 0.699 nan 8.300 nan 0.000 0.521 288 G N 0.832 109.449 108.800 -0.304 0.000 2.349 288 G HA2 0.564 4.524 3.960 -0.000 0.000 0.281 288 G HA3 0.564 4.524 3.960 -0.000 0.000 0.281 288 G C -0.851 173.604 174.900 -0.741 0.000 1.182 288 G CA -0.026 44.804 45.100 -0.450 0.000 0.899 288 G HN 1.111 nan 8.290 nan 0.000 0.455 289 V N 0.583 120.141 119.914 -0.594 0.000 3.102 289 V HA 0.789 4.909 4.120 -0.000 0.000 0.312 289 V C -2.862 172.940 176.094 -0.487 0.000 1.135 289 V CA -3.177 58.729 62.300 -0.656 0.000 1.022 289 V CB 2.368 33.889 31.823 -0.503 0.000 1.056 289 V HN 0.417 nan 8.190 nan 0.000 0.436 290 P HA 0.393 nan 4.420 nan 0.000 0.276 290 P C -0.738 176.412 177.300 -0.250 0.000 1.264 290 P CA 0.216 63.008 63.100 -0.514 0.000 0.769 290 P CB 0.988 32.095 31.700 -0.988 0.000 0.840 291 V N 4.814 124.622 119.914 -0.175 0.000 2.769 291 V HA 0.476 4.596 4.120 -0.000 0.000 0.312 291 V C 0.375 176.435 176.094 -0.056 0.000 1.058 291 V CA -0.797 61.440 62.300 -0.105 0.000 0.952 291 V CB 2.151 33.906 31.823 -0.114 0.000 1.019 291 V HN 0.393 nan 8.190 nan 0.000 0.445 292 R N 4.304 124.785 120.500 -0.031 0.000 2.246 292 R HA 0.571 4.911 4.340 -0.000 0.000 0.332 292 R C -1.378 174.912 176.300 -0.016 0.000 0.974 292 R CA -0.537 55.558 56.100 -0.007 0.000 0.837 292 R CB 0.617 30.924 30.300 0.011 0.000 1.145 292 R HN 0.675 nan 8.270 nan 0.000 0.467 293 L N 4.156 125.368 121.223 -0.019 0.000 2.371 293 L HA 0.581 4.921 4.340 -0.000 0.000 0.272 293 L C 0.783 177.654 176.870 0.002 0.000 1.124 293 L CA -0.086 54.743 54.840 -0.018 0.000 0.816 293 L CB 1.522 43.561 42.059 -0.034 0.000 1.129 293 L HN 0.955 nan 8.230 nan 0.000 0.448 294 G N 0.281 109.084 108.800 0.006 0.000 2.731 294 G HA2 0.203 4.163 3.960 -0.000 0.000 0.309 294 G HA3 0.203 4.163 3.960 -0.000 0.000 0.309 294 G C 0.092 175.005 174.900 0.021 0.000 1.273 294 G CA -0.151 44.960 45.100 0.018 0.000 0.798 294 G HN 0.390 nan 8.290 nan 0.000 0.509 295 S N 0.121 115.836 115.700 0.025 0.000 2.399 295 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 295 S C 1.484 176.096 174.600 0.019 0.000 1.022 295 S CA 0.959 59.175 58.200 0.028 0.000 0.983 295 S CB -0.187 63.030 63.200 0.028 0.000 0.803 295 S HN 0.473 nan 8.310 nan 0.000 0.480 296 N N 1.206 119.912 118.700 0.010 0.000 2.346 296 N HA 0.252 4.991 4.740 -0.000 0.000 0.225 296 N C 1.010 176.515 175.510 -0.009 0.000 1.144 296 N CA 0.610 53.661 53.050 0.001 0.000 0.837 296 N CB 0.277 38.762 38.487 -0.003 0.000 1.069 296 N HN 0.409 nan 8.380 nan 0.000 0.487 297 G N 0.316 109.113 108.800 -0.005 0.000 2.531 297 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.274 297 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.274 297 G C -0.306 174.579 174.900 -0.024 0.000 1.159 297 G CA -0.124 44.967 45.100 -0.015 0.000 0.969 297 G HN 0.132 nan 8.290 nan 0.000 0.554 298 V N 3.194 123.084 119.914 -0.039 0.000 2.425 298 V HA 0.272 4.392 4.120 -0.000 0.000 0.276 298 V C 0.919 176.993 176.094 -0.033 0.000 1.017 298 V CA 0.516 62.790 62.300 -0.044 0.000 1.062 298 V CB 0.761 32.546 31.823 -0.063 0.000 0.997 298 V HN 0.557 nan 8.190 nan 0.000 0.476 302 I N 3.643 124.200 120.570 -0.022 0.000 2.347 302 I HA 0.225 4.395 4.170 -0.000 0.000 0.283 302 I C -0.118 175.985 176.117 -0.023 0.000 1.058 302 I CA -0.917 60.370 61.300 -0.022 0.000 1.202 302 I CB 1.249 39.251 38.000 0.002 0.000 1.386 302 I HN 0.273 nan 8.210 nan 0.000 0.475 303 V N 6.581 126.482 119.914 -0.022 0.000 2.446 303 V HA 0.015 4.135 4.120 -0.000 0.000 0.276 303 V C 0.617 176.684 176.094 -0.045 0.000 1.030 303 V CA -0.089 62.217 62.300 0.011 0.000 1.033 303 V CB 0.265 32.156 31.823 0.113 0.000 0.993 303 V HN 0.666 nan 8.190 nan 0.000 0.477 304 E N 5.424 125.564 120.200 -0.100 0.000 2.089 304 E HA 0.194 4.544 4.350 -0.000 0.000 0.284 304 E C -0.717 175.894 176.600 0.018 0.000 1.023 304 E CA -0.403 55.771 56.400 -0.376 0.000 0.819 304 E CB 0.797 30.080 29.700 -0.696 0.000 1.076 304 E HN 0.576 nan 8.360 nan 0.000 0.396 305 W N 1.225 122.573 121.300 0.081 0.000 2.030 305 W HA 0.204 4.864 4.660 -0.000 0.000 0.371 305 W C 0.299 176.866 176.519 0.080 0.000 1.456 305 W CA -0.818 56.580 57.345 0.088 0.000 1.570 305 W CB 0.090 29.634 29.460 0.139 0.000 1.249 305 W HN 0.401 nan 8.180 nan 0.000 0.677 306 D N 0.698 121.295 120.400 0.329 0.000 2.454 306 D HA 0.391 5.031 4.640 -0.000 0.000 0.225 306 D C -0.686 175.754 176.300 0.233 0.000 1.081 306 D CA -0.128 53.998 54.000 0.210 0.000 0.864 306 D CB 0.165 41.036 40.800 0.117 0.000 1.040 306 D HN 0.032 nan 8.370 nan 0.000 0.517 307 L N 2.469 123.851 121.223 0.266 0.000 2.399 307 L HA 0.393 4.733 4.340 -0.000 0.000 0.266 307 L C 0.883 177.861 176.870 0.181 0.000 1.114 307 L CA -1.104 53.877 54.840 0.234 0.000 0.804 307 L CB 0.738 42.933 42.059 0.227 0.000 1.146 307 L HN 0.446 nan 8.230 nan 0.000 0.451 308 D N -0.561 119.944 120.400 0.175 0.000 2.398 308 D HA 0.006 4.646 4.640 -0.000 0.000 0.264 308 D C 0.381 176.775 176.300 0.158 0.000 1.263 308 D CA -0.314 53.782 54.000 0.161 0.000 1.037 308 D CB 0.454 41.359 40.800 0.175 0.000 1.101 308 D HN 0.415 nan 8.370 nan 0.000 0.551 309 D N -1.206 119.287 120.400 0.155 0.000 2.095 309 D HA -0.207 4.433 4.640 -0.000 0.000 0.192 309 D C 1.766 178.172 176.300 0.178 0.000 0.990 309 D CA 1.383 55.472 54.000 0.149 0.000 0.836 309 D CB -0.991 39.888 40.800 0.133 0.000 0.979 309 D HN 0.521 nan 8.370 nan 0.000 0.447 310 Y N 2.091 122.438 120.300 0.079 0.000 2.108 310 Y HA -0.329 4.221 4.550 -0.000 0.000 0.274 310 Y C 1.973 177.926 175.900 0.088 0.000 1.229 310 Y CA 2.262 60.406 58.100 0.074 0.000 1.129 310 Y CB -0.446 38.054 38.460 0.066 0.000 0.946 310 Y HN 0.136 nan 8.280 nan 0.000 0.509 311 E N -0.540 119.600 120.200 -0.101 0.000 2.076 311 E HA -0.195 4.155 4.350 -0.000 0.000 0.190 311 E C 2.173 178.736 176.600 -0.061 0.000 0.979 311 E CA 1.031 57.318 56.400 -0.188 0.000 0.807 311 E CB -0.334 29.360 29.700 -0.009 0.000 0.761 311 E HN 0.626 nan 8.360 nan 0.000 0.454 312 Q N 0.730 120.560 119.800 0.051 0.000 2.297 312 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 312 Q C 1.268 177.327 176.000 0.097 0.000 0.981 312 Q CA 1.142 57.010 55.803 0.109 0.000 0.876 312 Q CB -0.002 28.825 28.738 0.148 0.000 0.921 312 Q HN 0.229 nan 8.270 nan 0.000 0.446 313 D N 0.340 120.770 120.400 0.050 0.000 2.107 313 D HA -0.061 4.579 4.640 -0.000 0.000 0.204 313 D C 1.833 178.142 176.300 0.015 0.000 0.978 313 D CA 0.732 54.764 54.000 0.052 0.000 0.852 313 D CB -0.178 40.657 40.800 0.059 0.000 1.008 313 D HN 0.100 nan 8.370 nan 0.000 0.458 314 L N 0.356 121.534 121.223 -0.075 0.000 2.103 314 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 314 L C 2.488 179.333 176.870 -0.041 0.000 1.080 314 L CA 1.068 55.850 54.840 -0.096 0.000 0.764 314 L CB -0.437 41.489 42.059 -0.222 0.000 0.890 314 L HN 0.166 nan 8.230 nan 0.000 0.435 315 M N -0.745 118.841 119.600 -0.024 0.000 2.394 315 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 315 M C 2.204 178.529 176.300 0.041 0.000 1.073 315 M CA 1.401 56.715 55.300 0.024 0.000 1.111 315 M CB 0.032 32.605 32.600 -0.044 0.000 1.401 315 M HN 0.240 nan 8.290 nan 0.000 0.448 316 A N 0.521 123.414 122.820 0.121 0.000 1.872 316 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 316 A C 1.461 179.093 177.584 0.080 0.000 1.187 316 A CA 1.957 54.136 52.037 0.237 0.000 0.614 316 A CB -0.796 18.329 19.000 0.209 0.000 0.826 316 A HN 0.521 nan 8.150 nan 0.000 0.442 317 D N 0.555 120.977 120.400 0.036 0.000 2.108 317 D HA -0.120 4.520 4.640 -0.000 0.000 0.190 317 D C 2.196 178.475 176.300 -0.034 0.000 0.995 317 D CA 1.998 56.001 54.000 0.005 0.000 0.834 317 D CB -0.599 40.202 40.800 0.002 0.000 0.967 317 D HN 0.405 nan 8.370 nan 0.000 0.446 318 A N 0.620 123.417 122.820 -0.038 0.000 1.997 318 A HA -0.151 4.169 4.320 -0.000 0.000 0.221 318 A C 2.232 179.662 177.584 -0.256 0.000 1.172 318 A CA 2.539 54.537 52.037 -0.066 0.000 0.645 318 A CB -0.906 18.135 19.000 0.069 0.000 0.813 318 A HN 0.271 nan 8.150 nan 0.000 0.454 319 A N -0.736 121.870 122.820 -0.357 0.000 1.897 319 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 319 A C 1.957 179.404 177.584 -0.228 0.000 1.181 319 A CA 1.474 53.190 52.037 -0.534 0.000 0.620 319 A CB -0.378 18.402 19.000 -0.367 0.000 0.821 319 A HN 0.635 nan 8.150 nan 0.000 0.443 320 E N -0.380 119.764 120.200 -0.093 0.000 1.999 320 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 320 E C 2.034 178.602 176.600 -0.053 0.000 0.995 320 E CA 1.204 57.577 56.400 -0.045 0.000 0.825 320 E CB -0.248 29.445 29.700 -0.013 0.000 0.777 320 E HN 0.581 nan 8.360 nan 0.000 0.459 321 K N 0.755 121.128 120.400 -0.045 0.000 2.169 321 K HA -0.267 4.053 4.320 -0.000 0.000 0.213 321 K C 2.025 178.605 176.600 -0.033 0.000 1.050 321 K CA 1.762 58.029 56.287 -0.033 0.000 0.935 321 K CB -0.242 32.239 32.500 -0.032 0.000 0.722 321 K HN 0.076 nan 8.250 nan 0.000 0.468 322 L N 0.191 121.373 121.223 -0.069 0.000 2.418 322 L HA 0.051 4.391 4.340 -0.000 0.000 0.218 322 L C 2.089 178.945 176.870 -0.022 0.000 1.125 322 L CA 1.177 55.982 54.840 -0.059 0.000 0.835 322 L CB 0.056 42.043 42.059 -0.120 0.000 0.953 322 L HN 0.223 nan 8.230 nan 0.000 0.454 323 S N -1.492 114.192 115.700 -0.027 0.000 2.470 323 S HA -0.055 4.415 4.470 -0.000 0.000 0.222 323 S C 1.532 176.170 174.600 0.064 0.000 1.024 323 S CA 0.512 58.732 58.200 0.033 0.000 0.931 323 S CB -0.121 63.081 63.200 0.003 0.000 0.791 323 S HN 0.450 nan 8.310 nan 0.000 0.513 324 D N 1.474 121.890 120.400 0.026 0.000 2.075 324 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 324 D C 2.096 178.412 176.300 0.028 0.000 0.985 324 D CA 1.072 55.082 54.000 0.017 0.000 0.834 324 D CB -0.590 40.212 40.800 0.002 0.000 0.987 324 D HN 0.441 nan 8.370 nan 0.000 0.452 325 Q N -0.665 119.155 119.800 0.033 0.000 2.197 325 Q HA -0.244 4.096 4.340 -0.000 0.000 0.211 325 Q C 2.063 178.117 176.000 0.090 0.000 0.993 325 Q CA 1.386 57.215 55.803 0.043 0.000 0.883 325 Q CB -0.212 28.549 28.738 0.039 0.000 0.916 325 Q HN 0.371 nan 8.270 nan 0.000 0.418 326 Y N 1.389 121.668 120.300 -0.035 0.000 2.314 326 Y HA -0.173 4.377 4.550 -0.000 0.000 0.293 326 Y C 1.628 177.503 175.900 -0.041 0.000 1.129 326 Y CA 1.207 59.285 58.100 -0.036 0.000 1.201 326 Y CB -0.043 38.407 38.460 -0.018 0.000 0.999 326 Y HN 0.098 nan 8.280 nan 0.000 0.541 327 D N 0.128 120.467 120.400 -0.102 0.000 2.097 327 D HA -0.173 4.466 4.640 -0.000 0.000 0.195 327 D C 2.007 178.193 176.300 -0.189 0.000 0.989 327 D CA 1.358 55.239 54.000 -0.199 0.000 0.827 327 D CB -0.054 40.695 40.800 -0.084 0.000 0.966 327 D HN 0.386 nan 8.370 nan 0.000 0.456 328 K N 0.755 121.091 120.400 -0.107 0.000 2.059 328 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 328 K C 1.998 178.528 176.600 -0.118 0.000 1.050 328 K CA 1.027 57.262 56.287 -0.086 0.000 0.927 328 K CB -0.382 32.090 32.500 -0.046 0.000 0.714 328 K HN 0.354 nan 8.250 nan 0.000 0.447 329 I N -1.199 119.284 120.570 -0.144 0.000 3.780 329 I HA 0.134 4.304 4.170 -0.000 0.000 0.312 329 I C -0.084 175.849 176.117 -0.305 0.000 1.377 329 I CA -0.458 60.740 61.300 -0.170 0.000 1.224 329 I CB -0.208 37.730 38.000 -0.103 0.000 1.110 329 I HN 0.066 nan 8.210 nan 0.000 0.418 330 S N 0.000 115.513 115.700 -0.312 0.000 2.498 330 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 330 S CA 0.000 57.998 58.200 -0.338 0.000 1.107 330 S CB 0.000 63.061 63.200 -0.231 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517