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 2gm1_1_A DATA FIRST_RESID 17 DATA SEQUENCE KNIQVVVRCR PFNLAERKAS AHSIVECDPV RKEVSVRTGG LXXKSSRKTY DATA SEQUENCE TFDMVFGAST KQIDVYRSVV CPILDEVIMG YNCTIFAYGQ TGTGKTFTME DATA SEQUENCE GERSPNEEYT WEEDPLAGII PRTLHQIFEK LTDNGTEFSV KVSLLEIYNE DATA SEQUENCE ELFDLLNPSS DVSERLQMFD DPRNKRGVII KGLEEITVHN KDEVYQILEK DATA SEQUENCE GAAKRTTAAT LMNAYSSRSH SVFSVTIHMK EXXXXXXXXV KIGKLNLVDL DATA SEQUENCE AGSENIGRXX XXXXXXXXXX XINQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNKPEVN DATA SEQUENCE Q 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.590 176.600 -0.017 0.000 0.988 17 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 17 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 18 N N 1.166 119.856 118.700 -0.016 0.000 2.374 18 N HA 0.163 4.903 4.740 0.000 0.000 0.241 18 N C 0.207 175.714 175.510 -0.004 0.000 1.262 18 N CA -0.265 52.776 53.050 -0.014 0.000 0.880 18 N CB 0.455 38.928 38.487 -0.023 0.000 1.105 18 N HN 0.605 nan 8.380 nan 0.000 0.438 19 I N 1.604 122.177 120.570 0.005 0.000 2.741 19 I HA -0.128 4.043 4.170 0.000 0.000 0.288 19 I C 1.001 177.135 176.117 0.028 0.000 1.192 19 I CA 0.537 61.852 61.300 0.025 0.000 1.426 19 I CB 0.223 38.241 38.000 0.030 0.000 1.367 19 I HN 0.455 nan 8.210 nan 0.000 0.563 20 Q N 6.274 126.099 119.800 0.041 0.000 2.286 20 Q HA 0.364 4.705 4.340 0.000 0.000 0.257 20 Q C -1.440 174.610 176.000 0.082 0.000 0.941 20 Q CA -0.421 55.414 55.803 0.053 0.000 0.912 20 Q CB 1.232 29.997 28.738 0.044 0.000 1.192 20 Q HN 0.501 nan 8.270 nan 0.000 0.410 21 V N 5.406 125.386 119.914 0.110 0.000 2.487 21 V HA 0.476 4.596 4.120 0.000 0.000 0.298 21 V C -0.264 175.913 176.094 0.139 0.000 1.028 21 V CA -0.717 61.665 62.300 0.136 0.000 0.860 21 V CB 1.484 33.436 31.823 0.215 0.000 0.991 21 V HN 0.678 nan 8.190 nan 0.000 0.427 22 V N 3.206 123.153 119.914 0.055 0.000 3.001 22 V HA 0.875 4.996 4.120 0.000 0.000 0.314 22 V C -0.711 175.307 176.094 -0.126 0.000 1.099 22 V CA -0.756 61.557 62.300 0.020 0.000 0.989 22 V CB 2.214 34.156 31.823 0.199 0.000 1.040 22 V HN 0.474 nan 8.190 nan 0.000 0.434 23 V N 3.378 123.177 119.914 -0.192 0.000 2.459 23 V HA 0.636 4.756 4.120 0.000 0.000 0.295 23 V C -0.017 176.118 176.094 0.067 0.000 1.029 23 V CA -0.604 61.569 62.300 -0.211 0.000 0.874 23 V CB 1.651 33.205 31.823 -0.448 0.000 0.985 23 V HN 1.030 nan 8.190 nan 0.000 0.438 24 R N 3.127 123.676 120.500 0.082 0.000 2.409 24 R HA 0.545 4.886 4.340 0.000 0.000 0.313 24 R C -1.088 175.256 176.300 0.073 0.000 0.953 24 R CA -0.316 55.871 56.100 0.146 0.000 0.849 24 R CB 1.255 31.623 30.300 0.113 0.000 1.171 24 R HN 0.795 nan 8.270 nan 0.000 0.458 25 C N 5.552 124.901 119.300 0.081 0.000 2.330 25 C HA 0.529 4.990 4.460 0.000 0.000 0.344 25 C C 0.366 175.383 174.990 0.045 0.000 1.273 25 C CA -0.636 58.408 59.018 0.042 0.000 1.879 25 C CB 0.155 27.921 27.740 0.044 0.000 2.376 25 C HN 0.987 nan 8.230 nan 0.000 0.534 26 R N 5.460 125.963 120.500 0.006 0.000 2.596 26 R HA 0.759 5.099 4.340 0.000 0.000 0.267 26 R C -2.805 173.491 176.300 -0.007 0.000 1.026 26 R CA -1.191 54.903 56.100 -0.009 0.000 1.087 26 R CB -0.116 30.151 30.300 -0.055 0.000 1.132 26 R HN 0.390 nan 8.270 nan 0.000 0.531 27 P HA -0.001 nan 4.420 nan 0.000 0.271 27 P C -0.789 176.546 177.300 0.059 0.000 1.233 27 P CA -0.264 62.872 63.100 0.060 0.000 0.789 27 P CB 0.251 31.978 31.700 0.045 0.000 0.951 28 F N 1.574 121.510 119.950 -0.023 0.000 2.607 28 F HA 0.006 4.533 4.527 0.001 0.000 0.374 28 F C 1.499 177.278 175.800 -0.035 0.000 1.104 28 F CA 0.967 58.952 58.000 -0.025 0.000 1.296 28 F CB -0.037 38.954 39.000 -0.014 0.000 1.085 28 F HN 0.349 nan 8.300 nan 0.000 0.584 29 N N 2.686 121.415 118.700 0.049 0.000 2.530 29 N HA 0.211 4.951 4.740 0.000 0.000 0.283 29 N C 0.294 175.860 175.510 0.093 0.000 1.238 29 N CA -0.638 52.436 53.050 0.040 0.000 0.971 29 N CB 0.297 38.763 38.487 -0.035 0.000 1.195 29 N HN 0.322 nan 8.380 nan 0.000 0.583 30 L N -0.122 121.131 121.223 0.051 0.000 2.109 30 L HA 0.138 4.478 4.340 0.000 0.000 0.207 30 L C 2.372 179.273 176.870 0.051 0.000 1.086 30 L CA 1.709 56.581 54.840 0.054 0.000 0.760 30 L CB -1.910 40.165 42.059 0.026 0.000 0.910 30 L HN 0.843 nan 8.230 nan 0.000 0.437 31 A N -0.638 122.197 122.820 0.025 0.000 1.908 31 A HA -0.245 4.075 4.320 0.000 0.000 0.218 31 A C 2.236 179.840 177.584 0.035 0.000 1.181 31 A CA 1.863 53.909 52.037 0.016 0.000 0.627 31 A CB -0.464 18.530 19.000 -0.010 0.000 0.818 31 A HN 0.510 nan 8.150 nan 0.000 0.445 32 E N -0.878 119.349 120.200 0.044 0.000 2.106 32 E HA -0.140 4.210 4.350 0.000 0.000 0.192 32 E C 2.286 179.023 176.600 0.228 0.000 0.984 32 E CA 0.719 57.168 56.400 0.080 0.000 0.806 32 E CB -0.099 29.549 29.700 -0.087 0.000 0.750 32 E HN 0.331 nan 8.360 nan 0.000 0.458 33 R N 1.038 121.683 120.500 0.241 0.000 2.096 33 R HA -0.062 4.278 4.340 0.000 0.000 0.235 33 R C 1.935 178.290 176.300 0.093 0.000 1.127 33 R CA 1.031 57.227 56.100 0.160 0.000 0.968 33 R CB -0.282 30.076 30.300 0.096 0.000 0.861 33 R HN 0.148 nan 8.270 nan 0.000 0.440 34 K N 0.193 120.637 120.400 0.073 0.000 2.217 34 K HA 0.075 4.395 4.320 0.000 0.000 0.202 34 K C 1.671 178.300 176.600 0.048 0.000 1.051 34 K CA 0.954 57.270 56.287 0.047 0.000 0.952 34 K CB 0.113 32.633 32.500 0.033 0.000 0.736 34 K HN 0.071 nan 8.250 nan 0.000 0.453 35 A N 0.616 123.471 122.820 0.059 0.000 2.238 35 A HA 0.043 4.363 4.320 0.000 0.000 0.208 35 A C 0.566 178.194 177.584 0.074 0.000 1.177 35 A CA 0.258 52.328 52.037 0.055 0.000 0.804 35 A CB -0.125 18.901 19.000 0.043 0.000 0.823 35 A HN 0.149 nan 8.150 nan 0.000 0.482 36 S N -1.891 113.862 115.700 0.088 0.000 3.641 36 S HA -0.166 4.305 4.470 0.000 0.000 0.346 36 S C 0.567 175.258 174.600 0.151 0.000 1.074 36 S CA 0.358 58.616 58.200 0.097 0.000 1.026 36 S CB -2.068 61.173 63.200 0.070 0.000 0.908 36 S HN 1.554 nan 8.310 nan 0.000 0.479 37 A N 1.579 124.517 122.820 0.197 0.000 2.332 37 A HA 0.600 4.920 4.320 0.000 0.000 0.258 37 A C 0.381 178.166 177.584 0.335 0.000 1.087 37 A CA -0.191 51.986 52.037 0.235 0.000 0.802 37 A CB 0.274 19.383 19.000 0.181 0.000 1.042 37 A HN 0.712 nan 8.150 nan 0.000 0.489 38 H N -0.192 119.017 119.070 0.231 0.000 2.737 38 H HA 0.634 5.191 4.556 0.000 0.000 0.358 38 H C -0.470 175.077 175.328 0.364 0.000 1.187 38 H CA -0.427 55.743 56.048 0.203 0.000 1.221 38 H CB 0.945 30.757 29.762 0.083 0.000 1.799 38 H HN 0.499 nan 8.280 nan 0.000 0.568 39 S N 0.329 116.223 115.700 0.323 0.000 2.499 39 S HA 0.262 4.733 4.470 0.000 0.000 0.275 39 S C 1.122 175.815 174.600 0.155 0.000 1.257 39 S CA -0.697 57.696 58.200 0.322 0.000 1.050 39 S CB -0.654 62.723 63.200 0.295 0.000 0.937 39 S HN 0.599 nan 8.310 nan 0.000 0.490 40 I N 2.670 123.278 120.570 0.063 0.000 4.147 40 I HA 0.489 4.659 4.170 0.000 0.000 0.329 40 I C -0.855 175.302 176.117 0.067 0.000 1.424 40 I CA -0.424 60.908 61.300 0.054 0.000 1.127 40 I CB 0.686 38.677 38.000 -0.016 0.000 1.128 40 I HN 0.251 nan 8.210 nan 0.000 0.417 41 V N 1.958 121.916 119.914 0.075 0.000 2.495 41 V HA 0.450 4.571 4.120 0.000 0.000 0.298 41 V C -0.438 175.707 176.094 0.085 0.000 1.031 41 V CA -0.342 62.002 62.300 0.074 0.000 0.871 41 V CB 1.858 33.711 31.823 0.050 0.000 0.988 41 V HN 0.245 nan 8.190 nan 0.000 0.432 42 E N 2.848 123.099 120.200 0.085 0.000 2.199 42 E HA 0.470 4.820 4.350 0.000 0.000 0.265 42 E C -1.420 175.228 176.600 0.081 0.000 0.882 42 E CA -0.515 55.932 56.400 0.079 0.000 0.759 42 E CB 1.994 31.736 29.700 0.070 0.000 1.148 42 E HN 0.638 nan 8.360 nan 0.000 0.412 43 C N 2.015 121.358 119.300 0.073 0.000 2.341 43 C HA 0.382 4.842 4.460 0.000 0.000 0.338 43 C C -0.055 174.968 174.990 0.054 0.000 1.257 43 C CA -0.652 58.407 59.018 0.069 0.000 1.883 43 C CB 0.454 28.233 27.740 0.065 0.000 2.334 43 C HN 0.665 nan 8.230 nan 0.000 0.524 44 D N 2.943 123.372 120.400 0.048 0.000 2.408 44 D HA 0.305 4.945 4.640 0.000 0.000 0.261 44 D C -1.823 174.482 176.300 0.009 0.000 1.190 44 D CA -1.719 52.300 54.000 0.031 0.000 0.910 44 D CB 1.439 42.260 40.800 0.035 0.000 1.097 44 D HN 0.148 nan 8.370 nan 0.000 0.522 45 P HA -0.126 nan 4.420 nan 0.000 0.216 45 P C 1.593 178.865 177.300 -0.046 0.000 1.150 45 P CA 0.518 63.581 63.100 -0.063 0.000 0.837 45 P CB 0.559 32.226 31.700 -0.055 0.000 0.786 46 V N -0.219 119.685 119.914 -0.016 0.000 2.358 46 V HA -0.161 3.959 4.120 0.000 0.000 0.246 46 V C 2.220 178.310 176.094 -0.007 0.000 1.047 46 V CA 1.741 64.035 62.300 -0.010 0.000 1.035 46 V CB -0.915 30.909 31.823 0.001 0.000 0.658 46 V HN 0.081 nan 8.190 nan 0.000 0.452 47 R N -0.365 120.136 120.500 0.001 0.000 2.300 47 R HA 0.146 4.487 4.340 0.000 0.000 0.199 47 R C 0.389 176.697 176.300 0.014 0.000 0.920 47 R CA -0.062 56.041 56.100 0.006 0.000 1.046 47 R CB 0.086 30.393 30.300 0.012 0.000 0.984 47 R HN 0.431 nan 8.270 nan 0.000 0.493 48 K N 1.073 121.479 120.400 0.010 0.000 3.125 48 K HA -0.196 4.124 4.320 0.000 0.000 0.268 48 K C -0.993 175.665 176.600 0.096 0.000 1.078 48 K CA 0.876 57.180 56.287 0.029 0.000 0.775 48 K CB -1.319 31.197 32.500 0.026 0.000 1.253 48 K HN 0.358 nan 8.250 nan 0.000 0.486 49 E N 0.251 120.506 120.200 0.092 0.000 2.256 49 E HA 0.547 4.897 4.350 0.000 0.000 0.267 49 E C -1.154 175.546 176.600 0.166 0.000 0.892 49 E CA -0.996 55.484 56.400 0.133 0.000 0.775 49 E CB 2.919 32.663 29.700 0.073 0.000 1.207 49 E HN 0.054 nan 8.360 nan 0.000 0.420 50 V N 1.843 121.908 119.914 0.251 0.000 2.588 50 V HA 0.601 4.721 4.120 0.000 0.000 0.304 50 V C -1.092 175.146 176.094 0.240 0.000 1.042 50 V CA -0.283 62.151 62.300 0.224 0.000 0.877 50 V CB 1.665 33.630 31.823 0.236 0.000 0.996 50 V HN 0.767 nan 8.190 nan 0.000 0.425 51 S N 5.774 121.571 115.700 0.162 0.000 2.513 51 S HA 0.865 5.336 4.470 0.000 0.000 0.299 51 S C -1.047 173.632 174.600 0.132 0.000 1.087 51 S CA -0.686 57.597 58.200 0.138 0.000 1.012 51 S CB 1.793 65.037 63.200 0.074 0.000 1.044 51 S HN 0.931 nan 8.310 nan 0.000 0.485 52 V N 3.323 123.321 119.914 0.141 0.000 2.444 52 V HA 0.479 4.599 4.120 0.000 0.000 0.294 52 V C 0.145 176.293 176.094 0.089 0.000 1.022 52 V CA -0.850 61.522 62.300 0.120 0.000 0.850 52 V CB 1.488 33.403 31.823 0.152 0.000 0.992 52 V HN 0.904 nan 8.190 nan 0.000 0.426 53 R N 2.470 123.018 120.500 0.079 0.000 2.351 53 R HA 0.204 4.545 4.340 0.000 0.000 0.318 53 R C 1.055 177.399 176.300 0.074 0.000 1.055 53 R CA 0.326 56.472 56.100 0.077 0.000 0.968 53 R CB 0.722 31.080 30.300 0.098 0.000 0.974 53 R HN 0.930 nan 8.270 nan 0.000 0.439 54 T N -1.235 113.357 114.554 0.063 0.000 3.086 54 T HA 0.066 4.416 4.350 0.000 0.000 0.250 54 T C 1.495 176.230 174.700 0.058 0.000 1.074 54 T CA 0.311 62.446 62.100 0.058 0.000 0.988 54 T CB 0.639 69.535 68.868 0.047 0.000 0.988 54 T HN 0.565 nan 8.240 nan 0.000 0.530 55 G N 1.161 110.000 108.800 0.065 0.000 2.557 55 G HA2 0.570 4.530 3.960 0.000 0.000 0.213 55 G HA3 0.570 4.530 3.960 0.000 0.000 0.213 55 G C 0.683 175.633 174.900 0.083 0.000 1.221 55 G CA 0.305 45.441 45.100 0.061 0.000 0.832 55 G HN 0.975 nan 8.290 nan 0.000 0.556 56 G N -2.288 106.585 108.800 0.121 0.000 2.345 56 G HA2 0.512 4.472 3.960 0.000 0.000 0.285 56 G HA3 0.512 4.472 3.960 0.000 0.000 0.285 56 G C -0.224 174.729 174.900 0.088 0.000 1.297 56 G CA -0.221 44.969 45.100 0.151 0.000 0.875 56 G HN 1.222 nan 8.290 nan 0.000 0.506 61 S N -0.566 115.150 115.700 0.027 0.000 4.530 61 S HA 0.242 4.712 4.470 0.000 0.000 0.055 61 S C -0.474 174.139 174.600 0.022 0.000 0.852 61 S CA 1.119 59.333 58.200 0.023 0.000 1.039 61 S CB -1.105 62.114 63.200 0.031 0.000 0.509 61 S HN 2.199 nan 8.310 nan 0.000 0.791 62 S N -0.115 115.598 115.700 0.023 0.000 2.884 62 S HA 0.330 4.800 4.470 0.000 0.000 0.258 62 S C -1.515 173.099 174.600 0.023 0.000 0.705 62 S CA -0.294 57.916 58.200 0.017 0.000 0.984 62 S CB 0.479 63.689 63.200 0.017 0.000 1.233 62 S HN 0.920 nan 8.310 nan 0.000 0.542 63 R N 0.931 121.437 120.500 0.009 0.000 2.663 63 R HA 0.688 5.028 4.340 0.000 0.000 0.267 63 R C -1.942 174.345 176.300 -0.022 0.000 1.038 63 R CA -1.284 54.823 56.100 0.012 0.000 0.886 63 R CB 1.373 31.686 30.300 0.021 0.000 1.249 63 R HN 0.411 nan 8.270 nan 0.000 0.463 64 K N 1.350 121.737 120.400 -0.021 0.000 2.221 64 K HA 0.426 4.747 4.320 0.000 0.000 0.258 64 K C -0.971 175.540 176.600 -0.149 0.000 0.944 64 K CA -0.904 55.303 56.287 -0.133 0.000 0.823 64 K CB 2.538 34.956 32.500 -0.137 0.000 1.113 64 K HN 0.549 nan 8.250 nan 0.000 0.431 65 T N 2.233 116.611 114.554 -0.292 0.000 2.807 65 T HA 0.444 4.794 4.350 0.000 0.000 0.279 65 T C -1.145 173.303 174.700 -0.420 0.000 0.993 65 T CA -0.590 61.396 62.100 -0.190 0.000 0.970 65 T CB 0.358 69.165 68.868 -0.103 0.000 0.950 65 T HN 0.280 nan 8.240 nan 0.000 0.441 66 Y N 0.604 120.852 120.300 -0.087 0.000 2.485 66 Y HA 0.549 5.099 4.550 0.000 0.000 0.345 66 Y C 0.727 176.505 175.900 -0.203 0.000 0.998 66 Y CA -0.999 56.947 58.100 -0.257 0.000 1.059 66 Y CB 1.831 40.154 38.460 -0.228 0.000 1.234 66 Y HN 0.456 nan 8.280 nan 0.000 0.461 67 T N 3.784 118.240 114.554 -0.164 0.000 2.794 67 T HA 0.618 4.969 4.350 0.000 0.000 0.280 67 T C -0.941 173.565 174.700 -0.324 0.000 0.987 67 T CA -0.474 61.565 62.100 -0.102 0.000 0.993 67 T CB 0.266 69.112 68.868 -0.038 0.000 0.939 67 T HN 0.326 nan 8.240 nan 0.000 0.449 68 F N 0.302 120.316 119.950 0.107 0.000 2.679 68 F HA 0.394 4.921 4.527 0.000 0.000 0.341 68 F C 1.443 177.250 175.800 0.012 0.000 1.095 68 F CA -1.055 56.984 58.000 0.066 0.000 1.004 68 F CB 1.145 40.180 39.000 0.058 0.000 1.388 68 F HN 0.431 nan 8.300 nan 0.000 0.505 69 D N 0.241 120.775 120.400 0.223 0.000 2.149 69 D HA 0.006 4.646 4.640 0.000 0.000 0.201 69 D C 0.192 176.518 176.300 0.044 0.000 0.972 69 D CA 1.745 55.803 54.000 0.096 0.000 0.835 69 D CB 0.273 41.121 40.800 0.080 0.000 0.966 69 D HN 0.259 nan 8.370 nan 0.000 0.476 70 M N -0.291 119.326 119.600 0.029 0.000 2.520 70 M HA 0.347 4.827 4.480 0.000 0.000 0.283 70 M C -1.438 174.726 176.300 -0.226 0.000 1.237 70 M CA -0.698 54.502 55.300 -0.167 0.000 0.885 70 M CB 3.808 36.226 32.600 -0.302 0.000 1.727 70 M HN -0.438 nan 8.290 nan 0.000 0.468 71 V N 1.877 121.557 119.914 -0.391 0.000 2.577 71 V HA 0.577 4.697 4.120 0.000 0.000 0.303 71 V C -1.542 174.272 176.094 -0.467 0.000 1.042 71 V CA -0.546 61.584 62.300 -0.284 0.000 0.872 71 V CB 2.002 33.792 31.823 -0.055 0.000 0.998 71 V HN 0.618 nan 8.190 nan 0.000 0.423 72 F N 2.488 122.450 119.950 0.020 0.000 2.449 72 F HA 0.750 5.277 4.527 0.000 0.000 0.342 72 F C 0.962 176.780 175.800 0.030 0.000 1.127 72 F CA -0.430 57.587 58.000 0.028 0.000 0.975 72 F CB 1.798 40.815 39.000 0.027 0.000 1.146 72 F HN 0.599 nan 8.300 nan 0.000 0.444 73 G N 0.817 109.731 108.800 0.191 0.000 2.563 73 G HA2 0.431 4.391 3.960 0.000 0.000 0.283 73 G HA3 0.431 4.391 3.960 0.000 0.000 0.283 73 G C 0.847 175.826 174.900 0.132 0.000 1.309 73 G CA -0.236 44.943 45.100 0.132 0.000 1.022 73 G HN 0.829 nan 8.290 nan 0.000 0.501 74 A N -0.675 122.205 122.820 0.100 0.000 2.125 74 A HA 0.012 4.333 4.320 0.000 0.000 0.219 74 A C 2.349 179.982 177.584 0.082 0.000 1.156 74 A CA 2.271 54.359 52.037 0.085 0.000 0.671 74 A CB -0.437 18.613 19.000 0.083 0.000 0.794 74 A HN 1.191 nan 8.150 nan 0.000 0.459 75 S N -1.425 114.329 115.700 0.089 0.000 2.556 75 S HA 0.106 4.576 4.470 0.000 0.000 0.216 75 S C 0.505 175.161 174.600 0.093 0.000 0.970 75 S CA 0.204 58.452 58.200 0.081 0.000 0.912 75 S CB -0.642 62.601 63.200 0.071 0.000 0.790 75 S HN 0.269 nan 8.310 nan 0.000 0.504 76 T N 4.498 119.123 114.554 0.118 0.000 2.867 76 T HA 0.176 4.526 4.350 0.000 0.000 0.297 76 T C 0.144 174.890 174.700 0.077 0.000 0.989 76 T CA 0.088 62.259 62.100 0.120 0.000 1.159 76 T CB 0.295 69.257 68.868 0.156 0.000 0.928 76 T HN 0.204 nan 8.240 nan 0.000 0.538 77 K N 3.146 123.578 120.400 0.053 0.000 2.090 77 K HA 0.250 4.570 4.320 0.000 0.000 0.250 77 K C 1.548 178.139 176.600 -0.016 0.000 1.004 77 K CA -0.725 55.585 56.287 0.038 0.000 0.919 77 K CB 0.607 33.124 32.500 0.028 0.000 1.045 77 K HN 0.480 nan 8.250 nan 0.000 0.471 78 Q N 0.731 120.510 119.800 -0.035 0.000 2.096 78 Q HA -0.148 4.193 4.340 0.000 0.000 0.204 78 Q C 1.863 177.819 176.000 -0.075 0.000 0.982 78 Q CA 1.399 57.131 55.803 -0.119 0.000 0.850 78 Q CB -0.179 28.442 28.738 -0.196 0.000 0.901 78 Q HN 0.610 nan 8.270 nan 0.000 0.422 79 I N 1.027 121.574 120.570 -0.038 0.000 2.493 79 I HA -0.234 3.936 4.170 0.000 0.000 0.254 79 I C 1.088 177.238 176.117 0.054 0.000 1.160 79 I CA 0.927 62.239 61.300 0.022 0.000 1.445 79 I CB 0.052 38.056 38.000 0.006 0.000 1.086 79 I HN 0.048 nan 8.210 nan 0.000 0.433 80 D N 0.332 120.738 120.400 0.009 0.000 2.097 80 D HA -0.162 4.478 4.640 0.000 0.000 0.195 80 D C 2.340 178.586 176.300 -0.090 0.000 0.989 80 D CA 1.326 55.332 54.000 0.011 0.000 0.827 80 D CB -0.348 40.475 40.800 0.040 0.000 0.966 80 D HN 0.250 nan 8.370 nan 0.000 0.456 81 V N 0.734 120.498 119.914 -0.251 0.000 2.343 81 V HA -0.272 3.848 4.120 0.000 0.000 0.247 81 V C 2.250 178.251 176.094 -0.155 0.000 1.051 81 V CA 1.412 63.456 62.300 -0.427 0.000 1.036 81 V CB -0.659 30.922 31.823 -0.404 0.000 0.654 81 V HN 0.159 nan 8.190 nan 0.000 0.451 82 Y N 1.258 121.469 120.300 -0.148 0.000 2.145 82 Y HA -0.228 4.323 4.550 0.000 0.000 0.286 82 Y C 2.711 178.588 175.900 -0.038 0.000 1.145 82 Y CA 1.850 59.900 58.100 -0.083 0.000 1.148 82 Y CB -0.250 38.170 38.460 -0.067 0.000 0.981 82 Y HN 0.091 nan 8.280 nan 0.000 0.507 83 R N -0.690 119.778 120.500 -0.053 0.000 2.066 83 R HA -0.119 4.221 4.340 0.000 0.000 0.232 83 R C 2.454 178.703 176.300 -0.086 0.000 1.131 83 R CA 1.714 57.760 56.100 -0.090 0.000 0.955 83 R CB -0.458 29.864 30.300 0.037 0.000 0.851 83 R HN 0.229 nan 8.270 nan 0.000 0.432 84 S N -0.184 115.517 115.700 0.003 0.000 2.387 84 S HA -0.043 4.428 4.470 0.000 0.000 0.226 84 S C 1.944 176.577 174.600 0.055 0.000 1.026 84 S CA 0.978 59.231 58.200 0.088 0.000 0.972 84 S CB 0.209 63.589 63.200 0.299 0.000 0.814 84 S HN 0.071 nan 8.310 nan 0.000 0.477 85 V N 0.276 120.189 119.914 -0.001 0.000 2.690 85 V HA 0.109 4.229 4.120 0.000 0.000 0.240 85 V C 2.042 178.078 176.094 -0.096 0.000 1.078 85 V CA 0.652 62.951 62.300 -0.002 0.000 1.102 85 V CB -0.162 31.672 31.823 0.018 0.000 0.800 85 V HN 0.284 nan 8.190 nan 0.000 0.479 86 V N -1.307 118.475 119.914 -0.220 0.000 2.500 86 V HA -0.144 3.976 4.120 0.000 0.000 0.243 86 V C 2.491 178.377 176.094 -0.346 0.000 1.039 86 V CA 1.485 63.620 62.300 -0.276 0.000 1.053 86 V CB -0.368 31.265 31.823 -0.318 0.000 0.695 86 V HN 0.572 nan 8.190 nan 0.000 0.463 87 C N 0.615 119.613 119.300 -0.504 0.000 2.398 87 C HA -0.109 4.351 4.460 0.000 0.000 0.276 87 C C 0.624 175.513 174.990 -0.169 0.000 1.222 87 C CA 1.787 60.597 59.018 -0.347 0.000 1.746 87 C CB -1.811 25.754 27.740 -0.292 0.000 2.039 87 C HN 0.458 nan 8.230 nan 0.000 0.470 88 P HA -0.080 nan 4.420 nan 0.000 0.216 88 P C 1.453 178.704 177.300 -0.082 0.000 1.150 88 P CA 1.470 64.519 63.100 -0.085 0.000 0.837 88 P CB -0.210 31.451 31.700 -0.066 0.000 0.786 89 I N -1.578 118.938 120.570 -0.090 0.000 2.315 89 I HA -0.190 3.980 4.170 0.000 0.000 0.248 89 I C 2.170 178.254 176.117 -0.055 0.000 1.117 89 I CA 0.894 62.151 61.300 -0.072 0.000 1.404 89 I CB -0.540 37.424 38.000 -0.061 0.000 1.071 89 I HN -0.069 nan 8.210 nan 0.000 0.419 90 L N 0.862 122.047 121.223 -0.064 0.000 2.131 90 L HA -0.213 4.128 4.340 0.000 0.000 0.210 90 L C 1.859 178.712 176.870 -0.029 0.000 1.092 90 L CA 1.944 56.763 54.840 -0.036 0.000 0.759 90 L CB -0.772 41.270 42.059 -0.029 0.000 0.903 90 L HN 0.157 nan 8.230 nan 0.000 0.435 91 D N -0.406 119.971 120.400 -0.038 0.000 2.144 91 D HA -0.167 4.473 4.640 0.000 0.000 0.199 91 D C 2.076 178.382 176.300 0.009 0.000 0.984 91 D CA 1.131 55.118 54.000 -0.021 0.000 0.834 91 D CB 0.040 40.824 40.800 -0.028 0.000 0.955 91 D HN 0.463 nan 8.370 nan 0.000 0.465 92 E N 0.382 120.582 120.200 -0.001 0.000 2.072 92 E HA -0.092 4.259 4.350 0.000 0.000 0.191 92 E C 2.415 179.103 176.600 0.147 0.000 0.985 92 E CA 0.386 56.815 56.400 0.048 0.000 0.801 92 E CB -0.105 29.525 29.700 -0.117 0.000 0.750 92 E HN 0.146 nan 8.360 nan 0.000 0.452 93 V N 1.951 121.903 119.914 0.063 0.000 2.287 93 V HA -0.256 3.864 4.120 0.000 0.000 0.248 93 V C 2.389 178.500 176.094 0.028 0.000 1.053 93 V CA 1.540 63.872 62.300 0.052 0.000 1.027 93 V CB -0.427 31.403 31.823 0.011 0.000 0.646 93 V HN 0.240 nan 8.190 nan 0.000 0.447 94 I N -0.806 119.768 120.570 0.007 0.000 2.614 94 I HA -0.222 3.948 4.170 0.000 0.000 0.258 94 I C 2.190 178.304 176.117 -0.004 0.000 1.189 94 I CA 1.358 62.646 61.300 -0.021 0.000 1.462 94 I CB -0.199 37.775 38.000 -0.044 0.000 1.092 94 I HN 0.309 nan 8.210 nan 0.000 0.442 95 M N -0.023 119.604 119.600 0.045 0.000 2.659 95 M HA 0.088 4.568 4.480 0.000 0.000 0.243 95 M C 1.261 177.534 176.300 -0.044 0.000 1.111 95 M CA 0.803 56.128 55.300 0.041 0.000 1.070 95 M CB 0.110 32.799 32.600 0.149 0.000 1.525 95 M HN 0.441 nan 8.290 nan 0.000 0.517 96 G N -0.019 108.757 108.800 -0.040 0.000 2.131 96 G HA2 -0.237 3.723 3.960 0.000 0.000 0.201 96 G HA3 -0.237 3.723 3.960 0.000 0.000 0.201 96 G C -0.402 174.391 174.900 -0.179 0.000 1.000 96 G CA -0.588 44.436 45.100 -0.126 0.000 0.680 96 G HN 0.397 nan 8.290 nan 0.000 0.514 97 Y N 0.461 120.732 120.300 -0.048 0.000 2.374 97 Y HA 0.578 5.128 4.550 0.001 0.000 0.322 97 Y C 0.854 176.724 175.900 -0.049 0.000 1.275 97 Y CA -0.790 57.284 58.100 -0.043 0.000 1.307 97 Y CB 0.798 39.237 38.460 -0.034 0.000 1.282 97 Y HN 0.086 nan 8.280 nan 0.000 0.509 98 N N 0.679 119.469 118.700 0.150 0.000 2.438 98 N HA 0.405 5.145 4.740 0.000 0.000 0.282 98 N C -1.406 174.137 175.510 0.054 0.000 1.037 98 N CA -0.157 52.929 53.050 0.061 0.000 0.942 98 N CB 1.226 39.727 38.487 0.022 0.000 1.136 98 N HN 0.460 nan 8.380 nan 0.000 0.481 99 C N 0.445 119.754 119.300 0.014 0.000 2.802 99 C HA 0.685 5.145 4.460 0.000 0.000 0.307 99 C C -0.002 174.965 174.990 -0.039 0.000 1.222 99 C CA -0.547 58.465 59.018 -0.010 0.000 1.580 99 C CB 1.926 29.657 27.740 -0.015 0.000 2.119 99 C HN 0.601 nan 8.230 nan 0.000 0.479 100 T N 2.468 116.989 114.554 -0.055 0.000 2.921 100 T HA 0.627 4.978 4.350 0.000 0.000 0.297 100 T C -0.928 173.692 174.700 -0.134 0.000 1.013 100 T CA -0.183 61.831 62.100 -0.144 0.000 0.990 100 T CB 0.905 69.646 68.868 -0.211 0.000 1.023 100 T HN 0.470 nan 8.240 nan 0.000 0.447 101 I N 3.102 123.563 120.570 -0.181 0.000 2.436 101 I HA 0.481 4.651 4.170 0.000 0.000 0.289 101 I C -0.983 175.031 176.117 -0.172 0.000 1.010 101 I CA -0.808 60.443 61.300 -0.083 0.000 1.098 101 I CB 1.392 39.380 38.000 -0.019 0.000 1.266 101 I HN 0.504 nan 8.210 nan 0.000 0.434 102 F N 4.171 124.157 119.950 0.059 0.000 2.399 102 F HA 0.656 5.183 4.527 -0.000 0.000 0.334 102 F C 0.607 176.458 175.800 0.085 0.000 1.097 102 F CA -0.571 57.479 58.000 0.082 0.000 1.076 102 F CB 1.607 40.667 39.000 0.100 0.000 1.162 102 F HN 0.408 nan 8.300 nan 0.000 0.495 103 A N 3.530 126.511 122.820 0.269 0.000 2.288 103 A HA 0.598 4.919 4.320 0.000 0.000 0.320 103 A C -1.899 175.827 177.584 0.238 0.000 1.217 103 A CA -0.491 51.664 52.037 0.196 0.000 0.840 103 A CB 0.272 19.332 19.000 0.101 0.000 1.179 103 A HN 0.724 nan 8.150 nan 0.000 0.504 104 Y N 1.742 122.085 120.300 0.071 0.000 2.442 104 Y HA 0.639 5.189 4.550 0.000 0.000 0.344 104 Y C 0.218 176.113 175.900 -0.009 0.000 0.976 104 Y CA 0.401 58.519 58.100 0.030 0.000 1.040 104 Y CB 1.940 40.406 38.460 0.009 0.000 1.228 104 Y HN 1.352 nan 8.280 nan 0.000 0.451 105 G N 4.209 112.738 108.800 -0.452 0.000 2.337 105 G HA2 0.098 4.059 3.960 0.000 0.000 0.298 105 G HA3 0.098 4.059 3.960 0.000 0.000 0.298 105 G C -1.956 172.774 174.900 -0.282 0.000 1.335 105 G CA -1.157 43.782 45.100 -0.269 0.000 0.875 105 G HN 0.773 nan 8.290 nan 0.000 0.579 106 Q N -0.042 119.652 119.800 -0.177 0.000 2.392 106 Q HA 0.429 4.769 4.340 0.000 0.000 0.262 106 Q C 0.327 176.249 176.000 -0.130 0.000 1.003 106 Q CA 0.125 55.837 55.803 -0.153 0.000 0.888 106 Q CB 0.338 29.012 28.738 -0.108 0.000 1.260 106 Q HN 0.528 nan 8.270 nan 0.000 0.435 107 T N 2.759 117.238 114.554 -0.124 0.000 2.905 107 T HA 0.211 4.561 4.350 0.000 0.000 0.299 107 T C 0.918 175.569 174.700 -0.082 0.000 1.024 107 T CA 1.096 63.137 62.100 -0.099 0.000 1.151 107 T CB 0.116 68.930 68.868 -0.090 0.000 0.987 107 T HN 0.959 nan 8.240 nan 0.000 0.535 108 G N 2.550 111.308 108.800 -0.070 0.000 2.176 108 G HA2 -0.322 3.638 3.960 0.000 0.000 0.253 108 G HA3 -0.322 3.638 3.960 0.000 0.000 0.253 108 G C 0.921 175.778 174.900 -0.073 0.000 0.979 108 G CA 0.666 45.726 45.100 -0.067 0.000 0.641 108 G HN 0.984 nan 8.290 nan 0.000 0.530 109 T N -2.291 112.223 114.554 -0.067 0.000 3.065 109 T HA 0.470 4.820 4.350 0.000 0.000 0.252 109 T C 1.970 176.655 174.700 -0.025 0.000 1.099 109 T CA 1.494 63.558 62.100 -0.060 0.000 1.063 109 T CB 0.620 69.452 68.868 -0.061 0.000 0.948 109 T HN 2.133 nan 8.240 nan 0.000 0.506 110 G N 1.209 110.010 108.800 0.002 0.000 2.148 110 G HA2 -0.158 3.803 3.960 0.000 0.000 0.120 110 G HA3 -0.158 3.803 3.960 0.000 0.000 0.120 110 G C 0.655 175.616 174.900 0.102 0.000 1.034 110 G CA 0.067 45.215 45.100 0.080 0.000 0.710 110 G HN 0.434 nan 8.290 nan 0.000 0.495 111 K N -0.228 120.198 120.400 0.043 0.000 2.002 111 K HA -0.062 4.259 4.320 0.000 0.000 0.209 111 K C 2.485 179.106 176.600 0.035 0.000 1.048 111 K CA 1.953 58.259 56.287 0.033 0.000 0.930 111 K CB -0.239 32.262 32.500 0.001 0.000 0.714 111 K HN 0.279 nan 8.250 nan 0.000 0.438 112 T N 0.897 115.474 114.554 0.039 0.000 2.904 112 T HA -0.091 4.260 4.350 0.000 0.000 0.267 112 T C 1.433 176.163 174.700 0.049 0.000 1.059 112 T CA 0.749 62.864 62.100 0.025 0.000 1.137 112 T CB -0.254 68.624 68.868 0.018 0.000 0.879 112 T HN 0.171 nan 8.240 nan 0.000 0.467 113 F N 2.299 122.223 119.950 -0.044 0.000 2.134 113 F HA -0.148 4.379 4.527 0.000 0.000 0.299 113 F C 2.327 178.099 175.800 -0.047 0.000 1.097 113 F CA 1.279 59.253 58.000 -0.043 0.000 1.264 113 F CB -0.780 38.198 39.000 -0.038 0.000 1.001 113 F HN 0.049 nan 8.300 nan 0.000 0.479 114 T N 0.819 115.328 114.554 -0.074 0.000 2.737 114 T HA -0.152 4.198 4.350 0.000 0.000 0.265 114 T C 2.048 176.643 174.700 -0.176 0.000 1.038 114 T CA 1.566 63.566 62.100 -0.167 0.000 1.144 114 T CB -0.152 68.695 68.868 -0.035 0.000 0.866 114 T HN 0.147 nan 8.240 nan 0.000 0.434 115 M N 0.837 120.371 119.600 -0.110 0.000 2.200 115 M HA 0.063 4.544 4.480 0.000 0.000 0.265 115 M C 1.846 178.048 176.300 -0.162 0.000 1.066 115 M CA 1.554 56.789 55.300 -0.108 0.000 1.127 115 M CB -0.641 31.918 32.600 -0.068 0.000 1.379 115 M HN 0.387 nan 8.290 nan 0.000 0.420 116 E N -1.292 118.804 120.200 -0.174 0.000 2.354 116 E HA 0.353 4.703 4.350 0.000 0.000 0.203 116 E C 1.023 177.501 176.600 -0.204 0.000 0.841 116 E CA 0.374 56.661 56.400 -0.188 0.000 1.046 116 E CB 0.545 30.156 29.700 -0.148 0.000 1.040 116 E HN 0.431 nan 8.360 nan 0.000 0.504 117 G N 1.450 110.102 108.800 -0.246 0.000 2.632 117 G HA2 -0.232 3.728 3.960 0.000 0.000 0.224 117 G HA3 -0.232 3.728 3.960 0.000 0.000 0.224 117 G C -0.597 174.263 174.900 -0.066 0.000 1.341 117 G CA -0.103 44.802 45.100 -0.326 0.000 0.880 117 G HN 0.186 nan 8.290 nan 0.000 0.566 118 E N -1.136 119.064 120.200 -0.000 0.000 2.449 118 E HA 0.539 4.889 4.350 0.000 0.000 0.278 118 E C -0.180 176.466 176.600 0.077 0.000 0.992 118 E CA -1.016 55.433 56.400 0.083 0.000 0.807 118 E CB 1.891 31.699 29.700 0.180 0.000 1.350 118 E HN 0.612 nan 8.360 nan 0.000 0.462 119 R N 0.703 121.259 120.500 0.093 0.000 2.308 119 R HA 0.311 4.651 4.340 0.000 0.000 0.305 119 R C -0.789 175.585 176.300 0.123 0.000 1.053 119 R CA -0.177 55.992 56.100 0.116 0.000 0.957 119 R CB 0.841 31.215 30.300 0.123 0.000 1.022 119 R HN 0.411 nan 8.270 nan 0.000 0.461 120 S N 6.670 122.461 115.700 0.152 0.000 2.525 120 S HA 0.050 4.520 4.470 0.000 0.000 0.285 120 S C -1.453 173.235 174.600 0.147 0.000 1.283 120 S CA -1.211 57.093 58.200 0.172 0.000 1.072 120 S CB 1.162 64.538 63.200 0.292 0.000 0.867 120 S HN 0.619 nan 8.310 nan 0.000 0.492 121 P HA -0.071 nan 4.420 nan 0.000 0.202 121 P C 0.572 177.907 177.300 0.058 0.000 1.189 121 P CA 1.010 64.154 63.100 0.073 0.000 0.921 121 P CB 0.024 31.757 31.700 0.056 0.000 0.756 122 N N 0.284 119.012 118.700 0.047 0.000 2.575 122 N HA 0.005 4.745 4.740 0.000 0.000 0.192 122 N C 0.411 175.924 175.510 0.005 0.000 1.200 122 N CA 0.632 53.696 53.050 0.023 0.000 0.897 122 N CB 0.199 38.696 38.487 0.017 0.000 0.990 122 N HN 0.446 nan 8.380 nan 0.000 0.449 123 E N 0.533 120.743 120.200 0.016 0.000 2.222 123 E HA 0.345 4.696 4.350 0.000 0.000 0.267 123 E C -0.130 176.436 176.600 -0.057 0.000 0.963 123 E CA -0.326 56.037 56.400 -0.062 0.000 0.837 123 E CB 1.026 30.666 29.700 -0.101 0.000 1.183 123 E HN 0.178 nan 8.360 nan 0.000 0.403 124 E N 1.902 122.015 120.200 -0.146 0.000 2.146 124 E HA 0.417 4.767 4.350 0.000 0.000 0.282 124 E C -1.426 175.004 176.600 -0.283 0.000 0.989 124 E CA -0.362 55.968 56.400 -0.117 0.000 0.799 124 E CB 0.529 30.171 29.700 -0.097 0.000 1.088 124 E HN 0.361 nan 8.360 nan 0.000 0.397 125 Y N 0.327 120.622 120.300 -0.008 0.000 2.509 125 Y HA 0.488 5.038 4.550 0.000 0.000 0.341 125 Y C 1.430 177.307 175.900 -0.039 0.000 1.038 125 Y CA -0.651 57.431 58.100 -0.031 0.000 1.089 125 Y CB 2.466 40.910 38.460 -0.026 0.000 1.241 125 Y HN 0.651 nan 8.280 nan 0.000 0.468 126 T N -1.207 113.384 114.554 0.061 0.000 2.856 126 T HA -0.074 4.276 4.350 0.000 0.000 0.306 126 T C 1.136 175.821 174.700 -0.024 0.000 1.062 126 T CA -0.573 61.494 62.100 -0.056 0.000 1.083 126 T CB 0.508 69.246 68.868 -0.216 0.000 0.984 126 T HN 0.933 nan 8.240 nan 0.000 0.542 127 W N 1.174 122.442 121.300 -0.053 0.000 2.425 127 W HA -0.038 4.622 4.660 0.000 0.000 0.277 127 W C 0.781 177.236 176.519 -0.107 0.000 1.231 127 W CA 0.830 58.157 57.345 -0.030 0.000 1.248 127 W CB -0.892 28.601 29.460 0.054 0.000 1.117 127 W HN 0.666 nan 8.180 nan 0.000 0.568 128 E N 1.374 121.038 120.200 -0.892 0.000 2.338 128 E HA -0.208 4.142 4.350 0.000 0.000 0.197 128 E C 1.735 177.991 176.600 -0.574 0.000 1.007 128 E CA 1.993 57.741 56.400 -1.086 0.000 0.849 128 E CB -0.276 28.613 29.700 -1.351 0.000 0.774 128 E HN 0.704 nan 8.360 nan 0.000 0.506 129 E N -0.242 119.762 120.200 -0.326 0.000 2.641 129 E HA 0.047 4.397 4.350 0.000 0.000 0.224 129 E C -0.189 176.263 176.600 -0.248 0.000 0.951 129 E CA -0.257 56.014 56.400 -0.214 0.000 1.102 129 E CB 0.258 29.896 29.700 -0.103 0.000 1.091 129 E HN -0.081 nan 8.360 nan 0.000 0.507 130 D N 3.290 123.560 120.400 -0.217 0.000 2.401 130 D HA 0.030 4.671 4.640 0.000 0.000 0.254 130 D C -1.193 174.882 176.300 -0.376 0.000 1.192 130 D CA -1.931 51.843 54.000 -0.376 0.000 0.885 130 D CB 1.613 42.373 40.800 -0.066 0.000 1.147 130 D HN -0.002 nan 8.370 nan 0.000 0.478 131 P HA -0.088 nan 4.420 nan 0.000 0.225 131 P C 1.373 178.572 177.300 -0.169 0.000 1.148 131 P CA 0.662 63.585 63.100 -0.296 0.000 0.779 131 P CB 0.337 31.866 31.700 -0.285 0.000 0.780 132 L N -1.502 119.641 121.223 -0.134 0.000 2.567 132 L HA 0.206 4.547 4.340 0.000 0.000 0.225 132 L C 1.256 178.028 176.870 -0.163 0.000 1.119 132 L CA -0.415 54.391 54.840 -0.057 0.000 0.871 132 L CB -0.578 41.530 42.059 0.082 0.000 1.036 132 L HN -0.138 nan 8.230 nan 0.000 0.459 133 A N 0.557 123.291 122.820 -0.144 0.000 2.531 133 A HA 0.422 4.742 4.320 0.000 0.000 0.236 133 A C 0.796 178.239 177.584 -0.235 0.000 1.062 133 A CA 0.591 52.545 52.037 -0.138 0.000 0.760 133 A CB 0.089 19.051 19.000 -0.063 0.000 0.995 133 A HN 0.288 nan 8.150 nan 0.000 0.501 134 G N 0.026 108.675 108.800 -0.251 0.000 2.641 134 G HA2 0.437 4.398 3.960 0.000 0.000 0.239 134 G HA3 0.437 4.398 3.960 0.000 0.000 0.239 134 G C 0.933 175.725 174.900 -0.180 0.000 1.402 134 G CA -0.271 44.661 45.100 -0.281 0.000 1.046 134 G HN 0.614 nan 8.290 nan 0.000 0.565 135 I N -0.258 120.236 120.570 -0.127 0.000 2.252 135 I HA -0.117 4.054 4.170 0.000 0.000 0.245 135 I C 2.636 178.730 176.117 -0.038 0.000 1.102 135 I CA 0.972 62.263 61.300 -0.015 0.000 1.385 135 I CB -0.170 37.834 38.000 0.008 0.000 1.064 135 I HN 0.322 nan 8.210 nan 0.000 0.414 136 I N 0.989 121.480 120.570 -0.133 0.000 2.113 136 I HA -0.177 3.993 4.170 0.000 0.000 0.238 136 I C -0.300 175.739 176.117 -0.130 0.000 1.070 136 I CA 1.495 62.670 61.300 -0.208 0.000 1.332 136 I CB -1.675 36.047 38.000 -0.464 0.000 1.044 136 I HN 0.154 nan 8.210 nan 0.000 0.402 137 P HA -0.182 nan 4.420 nan 0.000 0.215 137 P C 1.458 178.871 177.300 0.189 0.000 1.157 137 P CA 1.698 64.821 63.100 0.039 0.000 0.868 137 P CB -0.220 31.515 31.700 0.058 0.000 0.788 138 R N -0.687 119.796 120.500 -0.029 0.000 2.083 138 R HA -0.071 4.270 4.340 0.000 0.000 0.237 138 R C 2.510 178.744 176.300 -0.110 0.000 1.137 138 R CA 2.027 57.988 56.100 -0.233 0.000 0.951 138 R CB -1.373 28.435 30.300 -0.820 0.000 0.851 138 R HN 0.213 nan 8.270 nan 0.000 0.434 139 T N 1.545 116.114 114.554 0.026 0.000 2.746 139 T HA -0.074 4.276 4.350 0.000 0.000 0.267 139 T C 1.881 176.682 174.700 0.167 0.000 1.039 139 T CA 1.043 63.261 62.100 0.196 0.000 1.142 139 T CB -0.117 68.872 68.868 0.201 0.000 0.866 139 T HN 0.118 nan 8.240 nan 0.000 0.444 140 L N 0.061 121.402 121.223 0.196 0.000 2.056 140 L HA -0.114 4.226 4.340 0.000 0.000 0.207 140 L C 2.640 179.753 176.870 0.405 0.000 1.078 140 L CA 1.455 56.457 54.840 0.270 0.000 0.749 140 L CB -0.715 41.532 42.059 0.313 0.000 0.901 140 L HN 0.452 nan 8.230 nan 0.000 0.433 141 H N 0.043 119.325 119.070 0.353 0.000 2.319 141 H HA -0.191 4.365 4.556 0.000 0.000 0.299 141 H C 2.147 177.596 175.328 0.201 0.000 1.092 141 H CA 1.624 57.854 56.048 0.303 0.000 1.302 141 H CB 0.375 30.206 29.762 0.115 0.000 1.373 141 H HN 0.324 nan 8.280 nan 0.000 0.497 142 Q N 0.554 120.381 119.800 0.045 0.000 2.230 142 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 142 Q C 2.699 178.662 176.000 -0.061 0.000 0.963 142 Q CA 0.592 56.375 55.803 -0.034 0.000 0.866 142 Q CB -0.083 28.725 28.738 0.118 0.000 0.931 142 Q HN 0.615 nan 8.270 nan 0.000 0.452 143 I N -0.203 120.329 120.570 -0.063 0.000 2.179 143 I HA -0.271 3.899 4.170 0.000 0.000 0.242 143 I C 1.792 177.712 176.117 -0.329 0.000 1.088 143 I CA 1.170 62.337 61.300 -0.221 0.000 1.357 143 I CB -0.299 37.523 38.000 -0.296 0.000 1.051 143 I HN 0.060 nan 8.210 nan 0.000 0.409 144 F N 0.927 120.853 119.950 -0.040 0.000 2.146 144 F HA -0.199 4.328 4.527 0.001 0.000 0.298 144 F C 2.583 178.334 175.800 -0.082 0.000 1.096 144 F CA 1.652 59.666 58.000 0.023 0.000 1.275 144 F CB -0.624 38.459 39.000 0.137 0.000 1.008 144 F HN 0.069 nan 8.300 nan 0.000 0.480 145 E N 0.616 120.814 120.200 -0.002 0.000 2.031 145 E HA -0.209 4.141 4.350 0.000 0.000 0.193 145 E C 2.093 178.646 176.600 -0.080 0.000 0.994 145 E CA 1.636 57.982 56.400 -0.090 0.000 0.800 145 E CB -0.037 29.516 29.700 -0.245 0.000 0.752 145 E HN 0.273 nan 8.360 nan 0.000 0.447 146 K N -0.034 120.296 120.400 -0.116 0.000 2.025 146 K HA -0.078 4.243 4.320 0.000 0.000 0.207 146 K C 2.216 178.717 176.600 -0.166 0.000 1.049 146 K CA 1.340 57.557 56.287 -0.116 0.000 0.933 146 K CB -0.117 32.316 32.500 -0.112 0.000 0.714 146 K HN 0.208 nan 8.250 nan 0.000 0.438 147 L N 0.557 121.584 121.223 -0.327 0.000 2.313 147 L HA -0.089 4.251 4.340 0.000 0.000 0.214 147 L C 2.165 178.880 176.870 -0.257 0.000 1.119 147 L CA 0.804 55.346 54.840 -0.498 0.000 0.809 147 L CB -0.421 40.888 42.059 -1.250 0.000 0.933 147 L HN 0.229 nan 8.230 nan 0.000 0.449 148 T N -0.855 113.659 114.554 -0.068 0.000 2.737 148 T HA -0.144 4.206 4.350 0.000 0.000 0.265 148 T C 1.373 176.118 174.700 0.075 0.000 1.038 148 T CA 1.325 63.515 62.100 0.151 0.000 1.144 148 T CB -0.139 68.844 68.868 0.191 0.000 0.866 148 T HN 0.281 nan 8.240 nan 0.000 0.434 149 D N 1.164 121.576 120.400 0.021 0.000 2.218 149 D HA -0.039 4.601 4.640 0.000 0.000 0.204 149 D C 1.977 178.283 176.300 0.009 0.000 0.976 149 D CA 0.652 54.661 54.000 0.014 0.000 0.853 149 D CB -0.471 40.327 40.800 -0.002 0.000 0.939 149 D HN 0.164 nan 8.370 nan 0.000 0.481 150 N N -0.309 118.385 118.700 -0.011 0.000 2.381 150 N HA -0.048 4.692 4.740 0.000 0.000 0.182 150 N C 1.386 176.907 175.510 0.018 0.000 1.025 150 N CA 1.383 54.426 53.050 -0.011 0.000 0.888 150 N CB 0.249 38.709 38.487 -0.045 0.000 0.965 150 N HN 0.320 nan 8.380 nan 0.000 0.438 151 G N -2.205 106.623 108.800 0.046 0.000 2.192 151 G HA2 -0.245 3.715 3.960 0.000 0.000 0.193 151 G HA3 -0.245 3.715 3.960 0.000 0.000 0.193 151 G C 0.409 175.371 174.900 0.104 0.000 0.999 151 G CA 0.306 45.444 45.100 0.064 0.000 0.659 151 G HN 0.408 nan 8.290 nan 0.000 0.503 152 T N -0.974 113.663 114.554 0.139 0.000 0.635 152 T HA -0.062 4.288 4.350 0.000 0.000 0.774 152 T C 0.322 175.204 174.700 0.303 0.000 0.992 152 T CA 1.846 64.134 62.100 0.314 0.000 4.076 152 T CB -0.948 68.108 68.868 0.314 0.000 2.303 152 T HN 2.124 nan 8.240 nan 0.000 0.398 153 E N 0.770 121.151 120.200 0.301 0.000 2.346 153 E HA -0.019 4.332 4.350 0.000 0.000 0.200 153 E C -0.840 175.916 176.600 0.259 0.000 1.331 153 E CA 1.286 57.794 56.400 0.180 0.000 0.668 153 E CB -1.679 28.094 29.700 0.121 0.000 1.157 153 E HN 0.958 nan 8.360 nan 0.000 0.393 154 F N -0.956 119.027 119.950 0.055 0.000 2.631 154 F HA 0.835 5.362 4.527 -0.000 0.000 0.308 154 F C -0.371 175.470 175.800 0.069 0.000 1.097 154 F CA -0.300 57.733 58.000 0.055 0.000 0.952 154 F CB 1.470 40.486 39.000 0.027 0.000 1.307 154 F HN 0.048 nan 8.300 nan 0.000 0.450 155 S N 1.151 116.893 115.700 0.070 0.000 2.570 155 S HA 0.889 5.359 4.470 0.000 0.000 0.286 155 S C -1.686 172.991 174.600 0.128 0.000 1.099 155 S CA -0.773 57.413 58.200 -0.022 0.000 0.913 155 S CB 1.770 64.937 63.200 -0.055 0.000 1.085 155 S HN 0.828 nan 8.310 nan 0.000 0.480 156 V N 2.606 122.569 119.914 0.083 0.000 2.540 156 V HA 0.642 4.763 4.120 0.000 0.000 0.302 156 V C -0.440 175.676 176.094 0.037 0.000 1.035 156 V CA -0.710 61.636 62.300 0.076 0.000 0.873 156 V CB 1.551 33.383 31.823 0.015 0.000 0.992 156 V HN 1.062 nan 8.190 nan 0.000 0.428 157 K N 3.655 124.069 120.400 0.024 0.000 2.385 157 K HA 0.930 5.250 4.320 0.000 0.000 0.248 157 K C -1.208 175.358 176.600 -0.057 0.000 0.955 157 K CA -0.873 55.404 56.287 -0.017 0.000 0.816 157 K CB 2.749 35.229 32.500 -0.033 0.000 1.250 157 K HN 0.509 nan 8.250 nan 0.000 0.434 158 V N -1.896 117.962 119.914 -0.093 0.000 2.876 158 V HA 0.787 4.907 4.120 0.000 0.000 0.312 158 V C -0.701 175.244 176.094 -0.248 0.000 1.085 158 V CA -0.566 61.588 62.300 -0.243 0.000 0.945 158 V CB 1.466 33.184 31.823 -0.175 0.000 1.017 158 V HN 1.054 nan 8.190 nan 0.000 0.428 159 S N 3.447 118.913 115.700 -0.391 0.000 2.595 159 S HA 0.894 5.364 4.470 0.000 0.000 0.281 159 S C -1.285 173.145 174.600 -0.285 0.000 1.117 159 S CA -0.785 57.267 58.200 -0.245 0.000 0.873 159 S CB 1.933 65.039 63.200 -0.157 0.000 1.108 159 S HN 1.687 nan 8.310 nan 0.000 0.477 160 L N 2.322 123.498 121.223 -0.079 0.000 2.446 160 L HA 0.707 5.048 4.340 0.000 0.000 0.268 160 L C -1.534 175.377 176.870 0.067 0.000 0.975 160 L CA -0.706 54.159 54.840 0.042 0.000 0.848 160 L CB 1.364 43.521 42.059 0.163 0.000 1.225 160 L HN 0.898 nan 8.230 nan 0.000 0.410 161 L N 2.098 123.363 121.223 0.070 0.000 2.334 161 L HA 0.797 5.138 4.340 0.000 0.000 0.276 161 L C -0.740 176.225 176.870 0.158 0.000 1.014 161 L CA -0.059 54.844 54.840 0.106 0.000 0.815 161 L CB 1.819 43.914 42.059 0.061 0.000 1.268 161 L HN 0.560 nan 8.230 nan 0.000 0.428 162 E N 4.175 124.519 120.200 0.239 0.000 2.212 162 E HA 0.569 4.919 4.350 0.000 0.000 0.268 162 E C -1.127 175.698 176.600 0.375 0.000 0.902 162 E CA -0.578 55.989 56.400 0.280 0.000 0.779 162 E CB 2.871 32.760 29.700 0.315 0.000 1.172 162 E HN 0.624 nan 8.360 nan 0.000 0.409 163 I N 2.506 123.269 120.570 0.322 0.000 2.389 163 I HA 0.294 4.464 4.170 0.000 0.000 0.288 163 I C -1.160 175.192 176.117 0.391 0.000 0.999 163 I CA -0.880 60.630 61.300 0.349 0.000 1.129 163 I CB 0.994 39.145 38.000 0.251 0.000 1.288 163 I HN 0.480 nan 8.210 nan 0.000 0.444 164 Y N 6.961 127.472 120.300 0.351 0.000 2.354 164 Y HA 0.297 4.847 4.550 0.000 0.000 0.330 164 Y C 0.459 176.514 175.900 0.258 0.000 1.011 164 Y CA -0.742 57.503 58.100 0.242 0.000 1.099 164 Y CB 1.047 39.658 38.460 0.252 0.000 1.179 164 Y HN 0.698 nan 8.280 nan 0.000 0.442 165 N N 4.006 122.496 118.700 -0.350 0.000 2.727 165 N HA -0.221 4.519 4.740 0.000 0.000 0.249 165 N C -0.419 175.090 175.510 -0.002 0.000 1.048 165 N CA 1.663 54.572 53.050 -0.234 0.000 0.714 165 N CB -0.720 37.605 38.487 -0.271 0.000 0.959 165 N HN 0.834 nan 8.380 nan 0.000 0.544 166 E N -2.107 118.119 120.200 0.044 0.000 2.791 166 E HA -0.244 4.106 4.350 0.000 0.000 0.271 166 E C -0.833 175.799 176.600 0.053 0.000 1.044 166 E CA 1.400 57.831 56.400 0.052 0.000 0.814 166 E CB -1.442 28.273 29.700 0.024 0.000 1.400 166 E HN 0.814 nan 8.360 nan 0.000 0.423 167 E N -0.037 120.227 120.200 0.106 0.000 2.212 167 E HA 0.466 4.816 4.350 0.000 0.000 0.268 167 E C -0.113 176.396 176.600 -0.152 0.000 0.902 167 E CA -1.142 55.232 56.400 -0.043 0.000 0.779 167 E CB 1.438 31.113 29.700 -0.043 0.000 1.172 167 E HN -0.140 nan 8.360 nan 0.000 0.409 168 L N 2.571 123.598 121.223 -0.326 0.000 2.292 168 L HA 0.409 4.750 4.340 0.000 0.000 0.284 168 L C -0.710 175.849 176.870 -0.519 0.000 1.065 168 L CA 0.046 54.748 54.840 -0.230 0.000 0.806 168 L CB -0.091 41.898 42.059 -0.117 0.000 1.175 168 L HN 0.437 nan 8.230 nan 0.000 0.431 169 F N 0.876 120.885 119.950 0.099 0.000 2.551 169 F HA 0.367 4.894 4.527 0.001 0.000 0.316 169 F C 0.136 175.975 175.800 0.065 0.000 1.089 169 F CA -1.046 57.004 58.000 0.083 0.000 0.915 169 F CB 1.671 40.736 39.000 0.109 0.000 1.186 169 F HN 0.338 nan 8.300 nan 0.000 0.456 170 D N 2.998 123.515 120.400 0.197 0.000 2.359 170 D HA 0.212 4.852 4.640 0.000 0.000 0.230 170 D C 0.321 176.693 176.300 0.120 0.000 1.118 170 D CA -0.085 53.986 54.000 0.120 0.000 0.844 170 D CB 1.185 42.024 40.800 0.064 0.000 1.059 170 D HN 0.393 nan 8.370 nan 0.000 0.493 171 L N 3.758 125.047 121.223 0.110 0.000 2.567 171 L HA 0.043 4.383 4.340 0.000 0.000 0.225 171 L C 1.502 178.402 176.870 0.051 0.000 1.119 171 L CA 0.274 55.163 54.840 0.082 0.000 0.871 171 L CB -0.102 42.015 42.059 0.097 0.000 1.036 171 L HN 0.456 nan 8.230 nan 0.000 0.459 172 L N -0.701 120.550 121.223 0.047 0.000 2.556 172 L HA 0.176 4.516 4.340 0.000 0.000 0.226 172 L C 0.981 177.863 176.870 0.021 0.000 1.089 172 L CA 0.310 55.169 54.840 0.032 0.000 0.864 172 L CB -0.334 41.741 42.059 0.027 0.000 1.067 172 L HN 0.134 nan 8.230 nan 0.000 0.477 173 N N 1.225 119.940 118.700 0.025 0.000 2.416 173 N HA 0.021 4.761 4.740 0.000 0.000 0.271 173 N C -1.654 173.867 175.510 0.017 0.000 1.245 173 N CA -1.206 51.856 53.050 0.020 0.000 0.940 173 N CB 1.074 39.576 38.487 0.024 0.000 1.175 173 N HN 0.059 nan 8.380 nan 0.000 0.483 174 P HA -0.028 nan 4.420 nan 0.000 0.218 174 P C 0.222 177.527 177.300 0.009 0.000 1.152 174 P CA 0.804 63.910 63.100 0.009 0.000 0.826 174 P CB 0.246 31.952 31.700 0.010 0.000 0.790 175 S N -0.545 115.162 115.700 0.012 0.000 2.763 175 S HA 0.191 4.661 4.470 0.000 0.000 0.237 175 S C 0.697 175.305 174.600 0.013 0.000 0.966 175 S CA -0.087 58.120 58.200 0.011 0.000 1.017 175 S CB -0.646 62.561 63.200 0.012 0.000 0.780 175 S HN 0.142 nan 8.310 nan 0.000 0.476 176 S N 1.118 116.827 115.700 0.015 0.000 2.546 176 S HA 0.374 4.844 4.470 0.000 0.000 0.274 176 S C -1.582 173.030 174.600 0.019 0.000 1.121 176 S CA -0.839 57.373 58.200 0.020 0.000 0.887 176 S CB 1.560 64.776 63.200 0.028 0.000 1.094 176 S HN 0.266 nan 8.310 nan 0.000 0.474 177 D N 2.048 122.461 120.400 0.023 0.000 2.382 177 D HA 0.113 4.754 4.640 0.000 0.000 0.245 177 D C 1.249 177.572 176.300 0.039 0.000 1.120 177 D CA -0.023 53.989 54.000 0.019 0.000 0.890 177 D CB 1.414 42.226 40.800 0.019 0.000 1.201 177 D HN 0.243 nan 8.370 nan 0.000 0.433 178 V N 3.190 123.111 119.914 0.013 0.000 2.720 178 V HA -0.158 3.962 4.120 0.000 0.000 0.256 178 V C 1.831 177.992 176.094 0.112 0.000 1.082 178 V CA 2.384 64.696 62.300 0.021 0.000 1.101 178 V CB -0.369 31.397 31.823 -0.096 0.000 0.693 178 V HN 0.663 nan 8.190 nan 0.000 0.479 179 S N -0.628 115.126 115.700 0.089 0.000 2.561 179 S HA 0.054 4.524 4.470 0.000 0.000 0.225 179 S C 0.740 175.493 174.600 0.256 0.000 0.977 179 S CA -0.099 58.204 58.200 0.172 0.000 0.926 179 S CB -0.428 62.814 63.200 0.070 0.000 0.769 179 S HN 0.801 nan 8.310 nan 0.000 0.533 180 E N 3.230 123.537 120.200 0.178 0.000 2.217 180 E HA 0.121 4.471 4.350 0.000 0.000 0.279 180 E C -0.039 176.588 176.600 0.046 0.000 1.068 180 E CA -0.338 56.122 56.400 0.099 0.000 0.882 180 E CB 0.512 30.248 29.700 0.060 0.000 1.039 180 E HN 0.378 nan 8.360 nan 0.000 0.418 181 R N 3.623 124.072 120.500 -0.085 0.000 2.459 181 R HA 0.409 4.749 4.340 0.000 0.000 0.281 181 R C -0.086 176.118 176.300 -0.161 0.000 1.050 181 R CA -0.496 55.419 56.100 -0.308 0.000 1.055 181 R CB 0.540 30.599 30.300 -0.401 0.000 1.045 181 R HN 0.373 nan 8.270 nan 0.000 0.495 182 L N 0.531 121.652 121.223 -0.171 0.000 2.387 182 L HA 0.500 4.840 4.340 0.000 0.000 0.266 182 L C 0.811 177.639 176.870 -0.070 0.000 1.059 182 L CA -0.892 53.899 54.840 -0.082 0.000 0.801 182 L CB 1.024 43.047 42.059 -0.060 0.000 1.223 182 L HN 0.748 nan 8.230 nan 0.000 0.456 183 Q N 1.839 121.627 119.800 -0.019 0.000 2.301 183 Q HA 0.780 5.120 4.340 0.000 0.000 0.267 183 Q C -0.701 175.308 176.000 0.014 0.000 1.035 183 Q CA -0.851 54.959 55.803 0.011 0.000 0.856 183 Q CB 2.331 31.102 28.738 0.055 0.000 1.337 183 Q HN 0.685 nan 8.270 nan 0.000 0.450 184 M N 0.239 119.848 119.600 0.014 0.000 2.591 184 M HA 0.984 5.464 4.480 0.000 0.000 0.306 184 M C -0.960 175.375 176.300 0.057 0.000 1.190 184 M CA -0.913 54.349 55.300 -0.064 0.000 0.889 184 M CB 2.000 34.541 32.600 -0.098 0.000 1.728 184 M HN 0.845 nan 8.290 nan 0.000 0.458 185 F N -1.651 118.294 119.950 -0.009 0.000 2.643 185 F HA 0.715 5.242 4.527 0.000 0.000 0.314 185 F C -1.170 174.626 175.800 -0.005 0.000 1.096 185 F CA -1.237 56.760 58.000 -0.005 0.000 0.953 185 F CB 0.562 39.558 39.000 -0.005 0.000 1.345 185 F HN 0.508 nan 8.300 nan 0.000 0.468 186 D N 0.993 121.522 120.400 0.215 0.000 2.399 186 D HA 0.033 4.674 4.640 0.000 0.000 0.241 186 D C -0.662 175.736 176.300 0.162 0.000 1.133 186 D CA 0.294 54.358 54.000 0.108 0.000 0.890 186 D CB 0.593 41.454 40.800 0.102 0.000 1.201 186 D HN 0.533 nan 8.370 nan 0.000 0.432 187 D N 1.689 122.114 120.400 0.041 0.000 2.338 187 D HA 0.113 4.753 4.640 0.000 0.000 0.255 187 D C -2.325 174.029 176.300 0.090 0.000 1.237 187 D CA -1.395 52.643 54.000 0.064 0.000 0.883 187 D CB 0.646 41.441 40.800 -0.008 0.000 1.087 187 D HN -0.067 nan 8.370 nan 0.000 0.485 188 P HA 0.139 nan 4.420 nan 0.000 0.264 188 P C -0.228 177.103 177.300 0.052 0.000 1.229 188 P CA 0.432 63.579 63.100 0.079 0.000 0.780 188 P CB 0.224 31.969 31.700 0.075 0.000 0.808 189 R N 1.755 122.275 120.500 0.033 0.000 3.025 189 R HA -0.170 4.170 4.340 0.000 0.000 0.266 189 R C 0.173 176.480 176.300 0.011 0.000 1.060 189 R CA 0.883 56.995 56.100 0.019 0.000 0.690 189 R CB -3.491 26.821 30.300 0.020 0.000 1.322 189 R HN 0.611 nan 8.270 nan 0.000 0.382 190 N N -2.138 116.565 118.700 0.006 0.000 2.508 190 N HA 0.172 4.913 4.740 0.000 0.000 0.304 190 N C 1.478 176.978 175.510 -0.016 0.000 0.698 190 N CA 2.125 55.169 53.050 -0.011 0.000 0.794 190 N CB -0.333 38.143 38.487 -0.019 0.000 2.379 190 N HN 1.710 nan 8.380 nan 0.000 1.282 191 K N -1.211 119.186 120.400 -0.005 0.000 3.557 191 K HA -0.302 4.018 4.320 0.000 0.000 0.292 191 K C 1.292 177.872 176.600 -0.033 0.000 1.167 191 K CA 3.027 59.312 56.287 -0.004 0.000 1.048 191 K CB -2.882 29.620 32.500 0.004 0.000 1.368 191 K HN 0.779 nan 8.250 nan 0.000 0.425 192 R N 0.336 120.801 120.500 -0.059 0.000 2.472 192 R HA 0.617 4.957 4.340 0.000 0.000 0.279 192 R C 1.510 177.739 176.300 -0.117 0.000 0.953 192 R CA 1.508 57.540 56.100 -0.113 0.000 1.088 192 R CB 0.198 30.426 30.300 -0.121 0.000 1.197 192 R HN 1.797 nan 8.270 nan 0.000 0.536 193 G N -0.704 108.048 108.800 -0.081 0.000 2.694 193 G HA2 0.614 4.574 3.960 0.000 0.000 0.290 193 G HA3 0.614 4.574 3.960 0.000 0.000 0.290 193 G C -0.754 174.097 174.900 -0.081 0.000 1.386 193 G CA 0.214 45.264 45.100 -0.082 0.000 0.872 193 G HN 0.855 nan 8.290 nan 0.000 0.475 194 V N -2.032 117.817 119.914 -0.108 0.000 3.046 194 V HA 0.811 4.931 4.120 0.000 0.000 0.316 194 V C -0.413 175.527 176.094 -0.257 0.000 1.104 194 V CA -1.275 60.926 62.300 -0.165 0.000 1.006 194 V CB 1.794 33.529 31.823 -0.146 0.000 1.058 194 V HN 0.678 nan 8.190 nan 0.000 0.440 195 I N 2.125 122.396 120.570 -0.498 0.000 2.404 195 I HA 0.489 4.659 4.170 0.000 0.000 0.293 195 I C -0.663 175.082 176.117 -0.621 0.000 0.992 195 I CA -0.517 60.421 61.300 -0.604 0.000 1.149 195 I CB 1.900 39.376 38.000 -0.873 0.000 1.315 195 I HN 0.503 nan 8.210 nan 0.000 0.446 196 I N 6.248 126.621 120.570 -0.329 0.000 2.330 196 I HA 0.237 4.407 4.170 0.000 0.000 0.286 196 I C 0.137 176.180 176.117 -0.122 0.000 1.025 196 I CA -0.706 60.470 61.300 -0.206 0.000 1.197 196 I CB 0.765 38.690 38.000 -0.124 0.000 1.358 196 I HN 0.453 nan 8.210 nan 0.000 0.467 197 K N 4.604 124.968 120.400 -0.060 0.000 2.436 197 K HA 0.212 4.532 4.320 0.000 0.000 0.282 197 K C 1.090 177.702 176.600 0.021 0.000 1.044 197 K CA 0.957 57.274 56.287 0.050 0.000 1.028 197 K CB 0.420 33.015 32.500 0.159 0.000 0.919 197 K HN 0.947 nan 8.250 nan 0.000 0.474 198 G N 2.729 111.540 108.800 0.020 0.000 2.217 198 G HA2 -0.261 3.700 3.960 0.000 0.000 0.246 198 G HA3 -0.261 3.700 3.960 0.000 0.000 0.246 198 G C -0.147 174.753 174.900 0.001 0.000 0.990 198 G CA -0.127 44.981 45.100 0.013 0.000 0.627 198 G HN 0.529 nan 8.290 nan 0.000 0.522 199 L N 2.453 123.668 121.223 -0.013 0.000 2.562 199 L HA 0.465 4.806 4.340 0.000 0.000 0.271 199 L C 0.258 177.117 176.870 -0.019 0.000 1.167 199 L CA -0.388 54.442 54.840 -0.018 0.000 0.917 199 L CB 0.325 42.362 42.059 -0.036 0.000 1.187 199 L HN 0.175 nan 8.230 nan 0.000 0.482 200 E N 5.368 125.561 120.200 -0.012 0.000 2.257 200 E HA 0.102 4.453 4.350 0.000 0.000 0.278 200 E C -0.556 176.025 176.600 -0.032 0.000 1.049 200 E CA 0.175 56.566 56.400 -0.015 0.000 0.876 200 E CB 0.448 30.145 29.700 -0.004 0.000 1.035 200 E HN 0.563 nan 8.360 nan 0.000 0.419 201 E N 3.276 123.454 120.200 -0.037 0.000 2.035 201 E HA 0.283 4.633 4.350 0.000 0.000 0.271 201 E C -0.115 176.459 176.600 -0.044 0.000 0.953 201 E CA -0.292 56.077 56.400 -0.052 0.000 0.777 201 E CB 0.852 30.522 29.700 -0.049 0.000 1.104 201 E HN 0.354 nan 8.360 nan 0.000 0.408 202 I N 2.666 123.210 120.570 -0.044 0.000 2.325 202 I HA 0.075 4.245 4.170 0.000 0.000 0.291 202 I C 0.549 176.635 176.117 -0.052 0.000 1.019 202 I CA -0.345 60.935 61.300 -0.033 0.000 1.302 202 I CB 1.147 39.140 38.000 -0.012 0.000 1.401 202 I HN 0.302 nan 8.210 nan 0.000 0.485 203 T N 6.242 120.744 114.554 -0.087 0.000 2.853 203 T HA 0.161 4.511 4.350 0.000 0.000 0.298 203 T C 0.066 174.613 174.700 -0.255 0.000 0.978 203 T CA -0.203 61.790 62.100 -0.179 0.000 1.152 203 T CB 0.496 69.213 68.868 -0.250 0.000 0.914 203 T HN 0.215 nan 8.240 nan 0.000 0.539 204 V N 5.597 125.432 119.914 -0.131 0.000 2.347 204 V HA 0.205 4.325 4.120 0.000 0.000 0.280 204 V C 0.918 177.031 176.094 0.031 0.000 1.021 204 V CA -0.631 61.675 62.300 0.010 0.000 0.847 204 V CB 1.087 33.073 31.823 0.271 0.000 0.990 204 V HN 0.936 nan 8.190 nan 0.000 0.444 205 H N 3.847 122.987 119.070 0.117 0.000 2.525 205 H HA 0.152 4.708 4.556 0.000 0.000 0.275 205 H C 0.511 175.772 175.328 -0.111 0.000 0.984 205 H CA 0.965 57.039 56.048 0.044 0.000 1.264 205 H CB 0.650 30.410 29.762 -0.003 0.000 1.432 205 H HN 0.855 nan 8.280 nan 0.000 0.549 206 N N -1.110 117.437 118.700 -0.254 0.000 3.261 206 N HA -0.016 4.725 4.740 0.000 0.000 0.248 206 N C 0.560 175.638 175.510 -0.720 0.000 1.498 206 N CA -0.728 51.844 53.050 -0.797 0.000 0.884 206 N CB 1.417 39.723 38.487 -0.302 0.000 1.428 206 N HN -0.264 nan 8.380 nan 0.000 0.517 207 K N -0.244 119.800 120.400 -0.594 0.000 2.059 207 K HA -0.229 4.091 4.320 0.000 0.000 0.212 207 K C 0.050 176.819 176.600 0.281 0.000 1.050 207 K CA 2.249 58.560 56.287 0.040 0.000 0.927 207 K CB -0.655 31.953 32.500 0.180 0.000 0.714 207 K HN 0.626 nan 8.250 nan 0.000 0.447 208 D N 0.591 121.088 120.400 0.163 0.000 2.178 208 D HA -0.153 4.487 4.640 0.000 0.000 0.202 208 D C 1.902 178.317 176.300 0.190 0.000 0.974 208 D CA 1.015 55.147 54.000 0.221 0.000 0.841 208 D CB -0.031 40.838 40.800 0.116 0.000 0.953 208 D HN 0.539 nan 8.370 nan 0.000 0.478 209 E N 0.653 120.924 120.200 0.117 0.000 2.152 209 E HA -0.106 4.244 4.350 0.000 0.000 0.192 209 E C 2.108 178.780 176.600 0.119 0.000 0.983 209 E CA 0.323 56.791 56.400 0.115 0.000 0.818 209 E CB 0.218 29.984 29.700 0.109 0.000 0.758 209 E HN -0.074 nan 8.360 nan 0.000 0.467 210 V N 0.737 120.737 119.914 0.144 0.000 2.282 210 V HA -0.308 3.812 4.120 0.000 0.000 0.249 210 V C 2.069 178.147 176.094 -0.026 0.000 1.057 210 V CA 2.263 64.634 62.300 0.118 0.000 1.032 210 V CB -0.710 31.232 31.823 0.199 0.000 0.645 210 V HN 0.458 nan 8.190 nan 0.000 0.447 211 Y N 1.284 121.482 120.300 -0.170 0.000 2.145 211 Y HA -0.325 4.225 4.550 0.000 0.000 0.286 211 Y C 2.831 178.636 175.900 -0.158 0.000 1.145 211 Y CA 2.385 60.289 58.100 -0.327 0.000 1.148 211 Y CB -0.291 37.984 38.460 -0.308 0.000 0.981 211 Y HN 0.506 nan 8.280 nan 0.000 0.507 212 Q N -0.271 119.589 119.800 0.100 0.000 2.119 212 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 212 Q C 2.024 178.001 176.000 -0.039 0.000 0.972 212 Q CA 2.156 57.990 55.803 0.052 0.000 0.847 212 Q CB -0.648 28.157 28.738 0.112 0.000 0.903 212 Q HN 0.584 nan 8.270 nan 0.000 0.433 213 I N 0.794 121.352 120.570 -0.021 0.000 2.179 213 I HA -0.261 3.909 4.170 0.000 0.000 0.242 213 I C 2.259 178.341 176.117 -0.058 0.000 1.088 213 I CA 1.199 62.490 61.300 -0.014 0.000 1.357 213 I CB -0.169 37.849 38.000 0.030 0.000 1.051 213 I HN 0.262 nan 8.210 nan 0.000 0.409 214 L N 0.099 121.246 121.223 -0.127 0.000 2.313 214 L HA -0.124 4.216 4.340 0.000 0.000 0.214 214 L C 2.490 179.215 176.870 -0.243 0.000 1.119 214 L CA 0.759 55.501 54.840 -0.163 0.000 0.809 214 L CB -0.428 41.493 42.059 -0.231 0.000 0.933 214 L HN 0.317 nan 8.230 nan 0.000 0.449 215 E N 1.262 121.256 120.200 -0.343 0.000 2.072 215 E HA -0.257 4.093 4.350 0.000 0.000 0.191 215 E C 2.418 178.923 176.600 -0.158 0.000 0.985 215 E CA 1.746 57.952 56.400 -0.322 0.000 0.801 215 E CB 0.161 29.638 29.700 -0.372 0.000 0.750 215 E HN 0.397 nan 8.360 nan 0.000 0.452 216 K N 0.515 120.851 120.400 -0.107 0.000 2.057 216 K HA -0.035 4.285 4.320 0.000 0.000 0.206 216 K C 2.238 178.806 176.600 -0.054 0.000 1.050 216 K CA 1.386 57.637 56.287 -0.060 0.000 0.935 216 K CB -1.680 30.800 32.500 -0.033 0.000 0.715 216 K HN 0.364 nan 8.250 nan 0.000 0.439 217 G N 0.690 109.459 108.800 -0.052 0.000 2.469 217 G HA2 -0.041 3.919 3.960 0.000 0.000 0.220 217 G HA3 -0.041 3.919 3.960 0.000 0.000 0.220 217 G C 1.992 176.867 174.900 -0.042 0.000 1.136 217 G CA 1.626 46.709 45.100 -0.028 0.000 0.759 217 G HN 0.810 nan 8.290 nan 0.000 0.562 218 A N 1.034 123.809 122.820 -0.076 0.000 1.930 218 A HA 0.329 4.649 4.320 0.000 0.000 0.217 218 A C 2.818 180.363 177.584 -0.065 0.000 1.175 218 A CA 2.107 54.100 52.037 -0.074 0.000 0.627 218 A CB -0.721 18.215 19.000 -0.107 0.000 0.815 218 A HN 0.774 nan 8.150 nan 0.000 0.443 219 A N -0.020 122.760 122.820 -0.068 0.000 1.902 219 A HA -0.170 4.150 4.320 0.000 0.000 0.217 219 A C 2.117 179.658 177.584 -0.072 0.000 1.181 219 A CA 1.822 53.822 52.037 -0.062 0.000 0.623 219 A CB -0.439 18.530 19.000 -0.052 0.000 0.818 219 A HN 0.532 nan 8.150 nan 0.000 0.443 220 K N -0.754 119.605 120.400 -0.068 0.000 2.057 220 K HA -0.118 4.202 4.320 0.000 0.000 0.207 220 K C 2.344 178.859 176.600 -0.142 0.000 1.049 220 K CA 1.311 57.545 56.287 -0.089 0.000 0.931 220 K CB -0.203 32.263 32.500 -0.057 0.000 0.714 220 K HN 0.364 nan 8.250 nan 0.000 0.440 221 R N 0.307 120.745 120.500 -0.103 0.000 2.096 221 R HA -0.138 4.202 4.340 0.000 0.000 0.240 221 R C 2.354 178.549 176.300 -0.174 0.000 1.139 221 R CA 2.015 58.047 56.100 -0.113 0.000 0.952 221 R CB -0.517 29.788 30.300 0.008 0.000 0.854 221 R HN 0.222 nan 8.270 nan 0.000 0.436 222 T N -0.067 114.418 114.554 -0.115 0.000 2.720 222 T HA -0.149 4.201 4.350 0.000 0.000 0.268 222 T C 1.787 176.393 174.700 -0.157 0.000 1.037 222 T CA 1.966 64.001 62.100 -0.108 0.000 1.144 222 T CB -0.296 68.527 68.868 -0.075 0.000 0.864 222 T HN 0.363 nan 8.240 nan 0.000 0.444 223 T N 1.823 116.275 114.554 -0.171 0.000 2.777 223 T HA 0.038 4.388 4.350 0.000 0.000 0.266 223 T C 2.414 176.942 174.700 -0.286 0.000 1.040 223 T CA 1.061 63.050 62.100 -0.184 0.000 1.141 223 T CB -0.525 68.254 68.868 -0.148 0.000 0.868 223 T HN 0.428 nan 8.240 nan 0.000 0.444 224 A N 1.433 123.992 122.820 -0.435 0.000 1.978 224 A HA 0.135 4.455 4.320 0.000 0.000 0.220 224 A C 2.567 179.687 177.584 -0.773 0.000 1.170 224 A CA 1.739 53.334 52.037 -0.737 0.000 0.636 224 A CB -0.936 17.353 19.000 -1.186 0.000 0.810 224 A HN 0.507 nan 8.150 nan 0.000 0.448 225 A N -0.376 122.109 122.820 -0.559 0.000 2.067 225 A HA -0.024 4.296 4.320 0.000 0.000 0.219 225 A C 2.287 179.751 177.584 -0.199 0.000 1.158 225 A CA 2.115 53.976 52.037 -0.293 0.000 0.661 225 A CB -1.063 17.869 19.000 -0.114 0.000 0.801 225 A HN 0.763 nan 8.150 nan 0.000 0.452 226 T N -2.573 111.862 114.554 -0.199 0.000 3.067 226 T HA 0.159 4.509 4.350 0.000 0.000 0.261 226 T C 1.528 176.146 174.700 -0.137 0.000 1.110 226 T CA 0.994 63.014 62.100 -0.135 0.000 1.113 226 T CB -0.273 68.528 68.868 -0.111 0.000 0.917 226 T HN 0.324 nan 8.240 nan 0.000 0.499 227 L N -1.066 120.038 121.223 -0.199 0.000 2.408 227 L HA 0.493 4.833 4.340 0.000 0.000 0.215 227 L C 0.862 177.630 176.870 -0.170 0.000 1.081 227 L CA 0.233 54.970 54.840 -0.171 0.000 0.840 227 L CB -0.095 41.844 42.059 -0.200 0.000 1.002 227 L HN 0.236 nan 8.230 nan 0.000 0.468 228 M N -0.008 119.440 119.600 -0.253 0.000 2.395 228 M HA 0.240 4.720 4.480 0.000 0.000 0.307 228 M C -0.402 175.819 176.300 -0.131 0.000 1.091 228 M CA -0.163 54.981 55.300 -0.260 0.000 0.919 228 M CB 2.466 34.658 32.600 -0.681 0.000 1.662 228 M HN -0.015 nan 8.290 nan 0.000 0.440 229 N N 1.800 120.522 118.700 0.037 0.000 2.475 229 N HA 0.251 4.991 4.740 0.000 0.000 0.267 229 N C 0.177 175.775 175.510 0.146 0.000 1.169 229 N CA 0.605 53.709 53.050 0.091 0.000 0.947 229 N CB 0.633 39.191 38.487 0.119 0.000 1.061 229 N HN 0.961 nan 8.380 nan 0.000 0.466 230 A N 3.520 126.390 122.820 0.084 0.000 2.687 230 A HA -0.256 4.064 4.320 0.000 0.000 0.299 230 A C 0.677 178.330 177.584 0.115 0.000 1.497 230 A CA 1.002 53.087 52.037 0.080 0.000 0.751 230 A CB -2.460 16.581 19.000 0.069 0.000 1.048 230 A HN 0.954 nan 8.150 nan 0.000 0.464 231 Y N 1.311 121.567 120.300 -0.074 0.000 2.128 231 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 231 Y C 2.595 178.466 175.900 -0.047 0.000 1.154 231 Y CA 3.125 61.127 58.100 -0.164 0.000 1.149 231 Y CB -0.194 38.069 38.460 -0.328 0.000 0.976 231 Y HN 0.936 nan 8.280 nan 0.000 0.505 232 S N -1.076 114.603 115.700 -0.035 0.000 2.428 232 S HA -0.157 4.313 4.470 0.000 0.000 0.230 232 S C 1.956 176.475 174.600 -0.135 0.000 1.014 232 S CA 1.043 59.182 58.200 -0.101 0.000 0.957 232 S CB -0.888 62.311 63.200 -0.001 0.000 0.784 232 S HN 0.564 nan 8.310 nan 0.000 0.499 233 S N 1.343 116.986 115.700 -0.095 0.000 2.478 233 S HA 0.222 4.693 4.470 0.000 0.000 0.222 233 S C 1.778 176.289 174.600 -0.148 0.000 1.008 233 S CA -0.335 57.800 58.200 -0.108 0.000 0.928 233 S CB -0.252 62.905 63.200 -0.072 0.000 0.781 233 S HN 0.537 nan 8.310 nan 0.000 0.518 234 R N 1.706 122.133 120.500 -0.121 0.000 2.308 234 R HA 0.247 4.587 4.340 0.000 0.000 0.202 234 R C 0.455 176.614 176.300 -0.234 0.000 0.898 234 R CA 0.457 56.470 56.100 -0.144 0.000 1.046 234 R CB 0.368 30.658 30.300 -0.018 0.000 1.026 234 R HN 0.551 nan 8.270 nan 0.000 0.512 235 S N 0.593 116.130 115.700 -0.273 0.000 2.601 235 S HA 0.200 4.670 4.470 0.000 0.000 0.271 235 S C -0.188 174.199 174.600 -0.355 0.000 1.305 235 S CA -0.605 57.409 58.200 -0.310 0.000 1.022 235 S CB 0.972 63.755 63.200 -0.694 0.000 0.940 235 S HN 0.141 nan 8.310 nan 0.000 0.525 236 H N 0.684 119.735 119.070 -0.031 0.000 2.457 236 H HA 0.537 5.094 4.556 0.001 0.000 0.335 236 H C -0.577 174.769 175.328 0.030 0.000 1.115 236 H CA -0.435 55.620 56.048 0.011 0.000 1.219 236 H CB 1.734 31.526 29.762 0.051 0.000 1.471 236 H HN 0.650 nan 8.280 nan 0.000 0.491 237 S N 2.474 118.262 115.700 0.147 0.000 2.498 237 S HA 0.381 4.852 4.470 0.000 0.000 0.317 237 S C -0.696 173.980 174.600 0.127 0.000 1.090 237 S CA -0.693 57.580 58.200 0.121 0.000 1.089 237 S CB 0.392 63.638 63.200 0.078 0.000 0.997 237 S HN 0.358 nan 8.310 nan 0.000 0.470 238 V N 6.457 126.444 119.914 0.121 0.000 2.326 238 V HA 0.460 4.580 4.120 0.000 0.000 0.281 238 V C -0.656 175.502 176.094 0.106 0.000 1.015 238 V CA -0.701 61.651 62.300 0.086 0.000 0.823 238 V CB 0.585 32.433 31.823 0.041 0.000 1.009 238 V HN 0.853 nan 8.190 nan 0.000 0.436 239 F N 3.877 123.815 119.950 -0.021 0.000 2.415 239 F HA 0.683 5.210 4.527 0.001 0.000 0.348 239 F C 0.412 176.193 175.800 -0.032 0.000 1.119 239 F CA 0.201 58.188 58.000 -0.020 0.000 1.069 239 F CB 1.477 40.463 39.000 -0.022 0.000 1.124 239 F HN 0.412 nan 8.300 nan 0.000 0.472 240 S N 5.209 120.546 115.700 -0.605 0.000 2.502 240 S HA 0.583 5.053 4.470 0.000 0.000 0.304 240 S C -1.230 173.056 174.600 -0.523 0.000 1.097 240 S CA -0.727 57.243 58.200 -0.384 0.000 1.045 240 S CB 1.777 64.838 63.200 -0.232 0.000 1.019 240 S HN 0.602 nan 8.310 nan 0.000 0.481 241 V N 4.022 123.799 119.914 -0.230 0.000 2.448 241 V HA 0.690 4.810 4.120 0.000 0.000 0.295 241 V C -0.711 175.345 176.094 -0.063 0.000 1.025 241 V CA 0.005 62.229 62.300 -0.126 0.000 0.859 241 V CB 1.673 33.524 31.823 0.047 0.000 0.988 241 V HN 0.893 nan 8.190 nan 0.000 0.431 242 T N 8.360 122.888 114.554 -0.044 0.000 2.797 242 T HA 0.635 4.985 4.350 0.000 0.000 0.279 242 T C -0.425 174.304 174.700 0.048 0.000 0.991 242 T CA -0.114 61.981 62.100 -0.008 0.000 0.979 242 T CB 1.071 69.953 68.868 0.022 0.000 0.943 242 T HN 0.559 nan 8.240 nan 0.000 0.444 243 I N 3.351 123.926 120.570 0.008 0.000 2.389 243 I HA 0.325 4.495 4.170 0.000 0.000 0.288 243 I C -0.001 176.121 176.117 0.009 0.000 0.999 243 I CA -0.848 60.485 61.300 0.054 0.000 1.129 243 I CB 1.291 39.290 38.000 -0.002 0.000 1.288 243 I HN 0.526 nan 8.210 nan 0.000 0.444 244 H N 7.462 126.561 119.070 0.048 0.000 2.488 244 H HA 0.561 5.117 4.556 -0.000 0.000 0.322 244 H C -0.791 174.591 175.328 0.090 0.000 1.078 244 H CA -0.572 55.502 56.048 0.045 0.000 1.260 244 H CB 1.822 31.601 29.762 0.027 0.000 1.425 244 H HN 0.393 nan 8.280 nan 0.000 0.471 245 M N 2.186 121.867 119.600 0.135 0.000 2.395 245 M HA 0.304 4.784 4.480 0.000 0.000 0.307 245 M C 0.200 176.556 176.300 0.093 0.000 1.091 245 M CA -0.847 54.531 55.300 0.131 0.000 0.919 245 M CB 1.933 34.573 32.600 0.067 0.000 1.662 245 M HN 0.533 nan 8.290 nan 0.000 0.440 246 K N 1.553 122.013 120.400 0.100 0.000 2.349 246 K HA 0.618 4.938 4.320 0.000 0.000 0.289 246 K C -0.046 176.582 176.600 0.046 0.000 1.064 246 K CA 0.119 56.448 56.287 0.069 0.000 0.947 246 K CB -0.383 32.158 32.500 0.068 0.000 1.007 246 K HN 0.802 nan 8.250 nan 0.000 0.478 257 K N -1.207 119.169 120.400 -0.040 0.000 10.400 257 K HA -0.173 4.147 4.320 0.000 0.000 0.519 257 K C -0.143 176.393 176.600 -0.107 0.000 0.379 257 K CA 2.431 58.692 56.287 -0.043 0.000 1.949 257 K CB -1.738 30.733 32.500 -0.048 0.000 0.742 257 K HN 1.354 nan 8.250 nan 0.000 1.161 258 I N 0.731 121.205 120.570 -0.161 0.000 2.468 258 I HA 0.514 4.684 4.170 0.000 0.000 0.285 258 I C 0.115 176.123 176.117 -0.180 0.000 1.039 258 I CA -0.457 60.684 61.300 -0.265 0.000 1.074 258 I CB 1.911 39.702 38.000 -0.349 0.000 1.228 258 I HN 0.425 nan 8.210 nan 0.000 0.436 259 G N 4.787 113.498 108.800 -0.148 0.000 2.448 259 G HA2 0.670 4.630 3.960 0.000 0.000 0.324 259 G HA3 0.670 4.630 3.960 0.000 0.000 0.324 259 G C -1.429 173.426 174.900 -0.074 0.000 1.203 259 G CA -0.549 44.502 45.100 -0.081 0.000 0.954 259 G HN 0.520 nan 8.290 nan 0.000 0.480 260 K N 0.985 121.358 120.400 -0.044 0.000 2.482 260 K HA 0.569 4.890 4.320 0.000 0.000 0.251 260 K C -1.894 174.692 176.600 -0.023 0.000 0.936 260 K CA -0.813 55.448 56.287 -0.042 0.000 0.791 260 K CB 2.194 34.662 32.500 -0.054 0.000 1.213 260 K HN 0.351 nan 8.250 nan 0.000 0.428 261 L N 3.788 124.999 121.223 -0.020 0.000 2.325 261 L HA 0.487 4.828 4.340 0.000 0.000 0.281 261 L C -1.626 175.237 176.870 -0.012 0.000 1.004 261 L CA -0.128 54.709 54.840 -0.005 0.000 0.823 261 L CB 1.431 43.507 42.059 0.028 0.000 1.236 261 L HN 0.647 nan 8.230 nan 0.000 0.415 262 N N 5.566 124.241 118.700 -0.042 0.000 2.408 262 N HA 0.650 5.390 4.740 0.000 0.000 0.280 262 N C -1.403 174.065 175.510 -0.069 0.000 1.002 262 N CA -0.432 52.580 53.050 -0.063 0.000 0.907 262 N CB 1.488 39.902 38.487 -0.122 0.000 1.161 262 N HN 0.485 nan 8.380 nan 0.000 0.488 263 L N 2.353 123.587 121.223 0.018 0.000 2.319 263 L HA 0.563 4.903 4.340 0.000 0.000 0.281 263 L C -0.926 175.940 176.870 -0.007 0.000 1.005 263 L CA -1.001 53.842 54.840 0.005 0.000 0.828 263 L CB 1.438 43.548 42.059 0.086 0.000 1.227 263 L HN 0.225 nan 8.230 nan 0.000 0.415 264 V N 1.555 121.413 119.914 -0.094 0.000 2.378 264 V HA 0.277 4.397 4.120 0.000 0.000 0.288 264 V C -0.604 175.539 176.094 0.083 0.000 1.016 264 V CA -0.500 61.785 62.300 -0.026 0.000 0.840 264 V CB 1.878 33.612 31.823 -0.149 0.000 0.994 264 V HN 0.603 nan 8.190 nan 0.000 0.431 265 D N 5.178 125.636 120.400 0.095 0.000 2.443 265 D HA 0.411 5.052 4.640 0.000 0.000 0.221 265 D C -0.171 176.196 176.300 0.112 0.000 1.097 265 D CA -0.099 53.952 54.000 0.085 0.000 0.865 265 D CB 0.836 41.657 40.800 0.035 0.000 1.034 265 D HN 0.376 nan 8.370 nan 0.000 0.511 266 L N 1.843 123.155 121.223 0.148 0.000 2.456 266 L HA 0.486 4.827 4.340 0.000 0.000 0.257 266 L C 1.142 177.973 176.870 -0.066 0.000 1.162 266 L CA -0.989 53.965 54.840 0.191 0.000 0.808 266 L CB 0.729 42.935 42.059 0.245 0.000 1.136 266 L HN 0.378 nan 8.230 nan 0.000 0.466 267 A N 0.739 123.378 122.820 -0.303 0.000 2.425 267 A HA 0.408 4.728 4.320 0.000 0.000 0.242 267 A C 0.601 178.016 177.584 -0.282 0.000 1.077 267 A CA 0.108 51.886 52.037 -0.433 0.000 0.781 267 A CB -0.095 18.477 19.000 -0.714 0.000 1.020 267 A HN 0.806 nan 8.150 nan 0.000 0.494 268 G N 0.277 108.931 108.800 -0.243 0.000 2.321 268 G HA2 0.303 4.263 3.960 0.000 0.000 0.237 268 G HA3 0.303 4.263 3.960 0.000 0.000 0.237 268 G C 1.055 175.792 174.900 -0.272 0.000 1.282 268 G CA 0.389 45.350 45.100 -0.232 0.000 0.886 268 G HN 1.488 nan 8.290 nan 0.000 0.528 269 S N 0.829 116.310 115.700 -0.366 0.000 2.561 269 S HA -0.084 4.387 4.470 0.000 0.000 0.225 269 S C 1.746 176.208 174.600 -0.229 0.000 0.977 269 S CA 0.968 58.914 58.200 -0.423 0.000 0.926 269 S CB 0.069 62.849 63.200 -0.700 0.000 0.769 269 S HN 0.779 nan 8.310 nan 0.000 0.533 270 E N 2.303 122.401 120.200 -0.171 0.000 2.347 270 E HA -0.106 4.244 4.350 0.000 0.000 0.196 270 E C 0.740 177.285 176.600 -0.091 0.000 1.008 270 E CA 0.550 56.885 56.400 -0.108 0.000 0.852 270 E CB -0.763 28.884 29.700 -0.089 0.000 0.783 270 E HN 0.489 nan 8.360 nan 0.000 0.505 271 N N 1.219 119.853 118.700 -0.109 0.000 2.571 271 N HA 0.024 4.764 4.740 0.000 0.000 0.189 271 N C 1.583 177.052 175.510 -0.068 0.000 1.154 271 N CA 1.029 54.028 53.050 -0.086 0.000 0.907 271 N CB 0.161 38.588 38.487 -0.100 0.000 0.977 271 N HN 0.575 nan 8.380 nan 0.000 0.449 272 I N -4.447 116.078 120.570 -0.076 0.000 4.449 272 I HA 0.668 4.838 4.170 0.000 0.000 0.240 272 I C 0.726 176.825 176.117 -0.031 0.000 0.615 272 I CA -0.529 60.739 61.300 -0.052 0.000 2.872 272 I CB 0.244 38.197 38.000 -0.078 0.000 1.471 272 I HN -0.005 nan 8.210 nan 0.000 0.526 273 G N -0.300 108.487 108.800 -0.021 0.000 2.347 273 G HA2 0.507 4.467 3.960 0.000 0.000 0.341 273 G HA3 0.507 4.467 3.960 0.000 0.000 0.341 273 G C -0.206 174.757 174.900 0.106 0.000 1.287 273 G CA 0.586 45.703 45.100 0.028 0.000 0.984 273 G HN 1.656 nan 8.290 nan 0.000 0.526 289 N N 1.584 120.265 118.700 -0.032 0.000 2.521 289 N HA 0.303 5.044 4.740 0.000 0.000 0.236 289 N C 0.633 176.157 175.510 0.023 0.000 1.067 289 N CA 0.155 53.197 53.050 -0.013 0.000 0.939 289 N CB 1.588 40.069 38.487 -0.011 0.000 1.201 289 N HN 0.662 nan 8.380 nan 0.000 0.511 290 Q N 2.124 121.934 119.800 0.017 0.000 2.084 290 Q HA -0.046 4.295 4.340 0.000 0.000 0.202 290 Q C 1.263 177.275 176.000 0.021 0.000 0.978 290 Q CA 1.785 57.598 55.803 0.017 0.000 0.844 290 Q CB -0.066 28.679 28.738 0.011 0.000 0.898 290 Q HN 0.505 nan 8.270 nan 0.000 0.426 291 S N -0.230 115.489 115.700 0.031 0.000 2.383 291 S HA -0.016 4.454 4.470 0.000 0.000 0.227 291 S C 1.673 176.254 174.600 -0.031 0.000 1.026 291 S CA 0.828 58.999 58.200 -0.047 0.000 0.981 291 S CB -0.290 62.785 63.200 -0.209 0.000 0.818 291 S HN 0.415 nan 8.310 nan 0.000 0.472 292 L N 1.153 122.439 121.223 0.105 0.000 2.046 292 L HA -0.066 4.274 4.340 0.000 0.000 0.208 292 L C 2.289 179.179 176.870 0.033 0.000 1.077 292 L CA 1.055 55.963 54.840 0.113 0.000 0.747 292 L CB -0.363 41.765 42.059 0.115 0.000 0.896 292 L HN 0.322 nan 8.230 nan 0.000 0.432 293 L N -0.216 121.021 121.223 0.023 0.000 2.012 293 L HA -0.245 4.095 4.340 0.000 0.000 0.210 293 L C 2.504 179.386 176.870 0.021 0.000 1.073 293 L CA 2.283 57.134 54.840 0.017 0.000 0.748 293 L CB -1.291 40.778 42.059 0.016 0.000 0.891 293 L HN 0.318 nan 8.230 nan 0.000 0.431 294 T N -0.003 114.557 114.554 0.010 0.000 2.904 294 T HA -0.149 4.201 4.350 0.000 0.000 0.267 294 T C 1.827 176.519 174.700 -0.013 0.000 1.059 294 T CA 0.886 62.984 62.100 -0.003 0.000 1.137 294 T CB -0.196 68.669 68.868 -0.005 0.000 0.879 294 T HN 0.168 nan 8.240 nan 0.000 0.467 295 L N 1.731 122.949 121.223 -0.008 0.000 2.083 295 L HA 0.096 4.436 4.340 0.000 0.000 0.209 295 L C 2.472 179.350 176.870 0.014 0.000 1.083 295 L CA 1.908 56.739 54.840 -0.016 0.000 0.752 295 L CB -1.128 40.920 42.059 -0.018 0.000 0.899 295 L HN 0.267 nan 8.230 nan 0.000 0.433 296 G N -0.943 107.898 108.800 0.067 0.000 2.408 296 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 296 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 296 G C 1.742 176.737 174.900 0.159 0.000 1.150 296 G CA 0.681 45.925 45.100 0.240 0.000 0.776 296 G HN 0.403 nan 8.290 nan 0.000 0.542 297 R N -0.296 120.240 120.500 0.061 0.000 2.115 297 R HA 0.054 4.394 4.340 0.000 0.000 0.226 297 R C 2.608 178.865 176.300 -0.071 0.000 1.100 297 R CA 0.776 56.876 56.100 0.001 0.000 0.980 297 R CB -0.385 29.910 30.300 -0.008 0.000 0.875 297 R HN 0.274 nan 8.270 nan 0.000 0.445 298 V N 1.378 121.229 119.914 -0.104 0.000 2.343 298 V HA -0.240 3.880 4.120 0.000 0.000 0.247 298 V C 2.251 178.256 176.094 -0.149 0.000 1.051 298 V CA 1.456 63.632 62.300 -0.207 0.000 1.036 298 V CB -0.359 31.336 31.823 -0.213 0.000 0.654 298 V HN 0.237 nan 8.190 nan 0.000 0.451 299 I N 0.233 120.755 120.570 -0.080 0.000 2.163 299 I HA -0.228 3.942 4.170 0.000 0.000 0.243 299 I C 2.560 178.623 176.117 -0.089 0.000 1.085 299 I CA 2.048 63.304 61.300 -0.074 0.000 1.347 299 I CB -1.786 36.189 38.000 -0.041 0.000 1.044 299 I HN 0.329 nan 8.210 nan 0.000 0.408 300 T N 1.425 115.930 114.554 -0.082 0.000 2.684 300 T HA -0.144 4.206 4.350 0.000 0.000 0.267 300 T C 2.046 176.696 174.700 -0.084 0.000 1.036 300 T CA 1.751 63.795 62.100 -0.092 0.000 1.148 300 T CB -0.358 68.468 68.868 -0.071 0.000 0.863 300 T HN 0.469 nan 8.240 nan 0.000 0.436 301 A N 0.946 123.709 122.820 -0.096 0.000 1.933 301 A HA -0.000 4.320 4.320 0.000 0.000 0.218 301 A C 2.308 179.835 177.584 -0.095 0.000 1.175 301 A CA 1.239 53.215 52.037 -0.102 0.000 0.628 301 A CB -0.806 18.101 19.000 -0.156 0.000 0.814 301 A HN 0.482 nan 8.150 nan 0.000 0.444 302 L N -0.829 120.333 121.223 -0.102 0.000 2.072 302 L HA -0.121 4.220 4.340 0.000 0.000 0.205 302 L C 2.487 179.325 176.870 -0.054 0.000 1.079 302 L CA 0.879 55.677 54.840 -0.069 0.000 0.752 302 L CB -0.393 41.633 42.059 -0.055 0.000 0.906 302 L HN 0.244 nan 8.230 nan 0.000 0.436 303 V N -0.368 119.507 119.914 -0.064 0.000 2.453 303 V HA -0.215 3.905 4.120 0.000 0.000 0.247 303 V C 1.912 177.975 176.094 -0.052 0.000 1.048 303 V CA 1.579 63.842 62.300 -0.061 0.000 1.049 303 V CB -0.353 31.423 31.823 -0.078 0.000 0.672 303 V HN 0.443 nan 8.190 nan 0.000 0.457 304 E N -0.570 119.599 120.200 -0.052 0.000 2.479 304 E HA 0.126 4.476 4.350 0.000 0.000 0.193 304 E C 0.534 177.115 176.600 -0.032 0.000 1.049 304 E CA -0.218 56.158 56.400 -0.041 0.000 0.870 304 E CB 0.138 29.813 29.700 -0.041 0.000 0.944 304 E HN 0.436 nan 8.360 nan 0.000 0.492 305 R N 0.418 120.898 120.500 -0.034 0.000 3.875 305 R HA -0.149 4.191 4.340 0.000 0.000 0.321 305 R C 0.189 176.478 176.300 -0.018 0.000 1.196 305 R CA 0.892 56.978 56.100 -0.023 0.000 0.868 305 R CB -2.851 27.440 30.300 -0.016 0.000 1.333 305 R HN 0.288 nan 8.270 nan 0.000 0.522 306 T N -1.314 113.225 114.554 -0.025 0.000 2.906 306 T HA 0.170 4.520 4.350 0.000 0.000 0.320 306 T C -0.293 174.406 174.700 -0.003 0.000 1.088 306 T CA -0.909 61.184 62.100 -0.012 0.000 1.120 306 T CB 0.898 69.757 68.868 -0.015 0.000 1.000 306 T HN -0.047 nan 8.240 nan 0.000 0.550 307 P HA -0.105 nan 4.420 nan 0.000 0.214 307 P C 0.435 177.780 177.300 0.074 0.000 1.162 307 P CA 1.285 64.411 63.100 0.044 0.000 0.879 307 P CB -0.221 31.509 31.700 0.051 0.000 0.786 308 H N 0.446 119.505 119.070 -0.017 0.000 2.594 308 H HA 0.402 4.958 4.556 -0.001 0.000 0.304 308 H C -0.978 174.310 175.328 -0.067 0.000 1.068 308 H CA -0.674 55.361 56.048 -0.021 0.000 1.308 308 H CB 0.285 30.039 29.762 -0.014 0.000 1.409 308 H HN -0.294 nan 8.280 nan 0.000 0.460 309 V N 8.932 128.525 119.914 -0.534 0.000 2.364 309 V HA 0.226 4.346 4.120 0.000 0.000 0.272 309 V C -1.712 173.819 176.094 -0.937 0.000 1.036 309 V CA -1.553 60.346 62.300 -0.668 0.000 0.880 309 V CB 1.438 32.867 31.823 -0.657 0.000 0.991 309 V HN 0.872 nan 8.190 nan 0.000 0.460 310 P HA 0.063 nan 4.420 nan 0.000 0.246 310 P C 0.494 177.670 177.300 -0.208 0.000 1.686 310 P CA -0.084 62.780 63.100 -0.394 0.000 0.867 310 P CB -0.162 31.465 31.700 -0.121 0.000 1.733 311 Y N 0.984 121.211 120.300 -0.121 0.000 2.181 311 Y HA -0.270 4.280 4.550 0.001 0.000 0.284 311 Y C 2.878 178.769 175.900 -0.016 0.000 1.179 311 Y CA 2.292 60.360 58.100 -0.053 0.000 1.179 311 Y CB -1.628 36.806 38.460 -0.045 0.000 0.973 311 Y HN 0.146 nan 8.280 nan 0.000 0.519 312 R N 1.135 121.731 120.500 0.160 0.000 2.313 312 R HA 0.066 4.407 4.340 0.000 0.000 0.199 312 R C 1.318 177.673 176.300 0.091 0.000 0.958 312 R CA 1.136 57.313 56.100 0.128 0.000 1.047 312 R CB -1.167 29.219 30.300 0.143 0.000 0.955 312 R HN 0.576 nan 8.270 nan 0.000 0.481 313 E N 0.448 120.694 120.200 0.076 0.000 2.479 313 E HA 0.078 4.428 4.350 0.000 0.000 0.193 313 E C -0.168 176.454 176.600 0.036 0.000 1.049 313 E CA 0.530 56.964 56.400 0.056 0.000 0.870 313 E CB 0.364 30.096 29.700 0.054 0.000 0.944 313 E HN 0.601 nan 8.360 nan 0.000 0.492 314 S N -0.896 114.825 115.700 0.035 0.000 2.547 314 S HA 0.271 4.742 4.470 0.000 0.000 0.270 314 S C 0.494 175.103 174.600 0.015 0.000 1.150 314 S CA -0.976 57.234 58.200 0.017 0.000 0.850 314 S CB 1.858 65.056 63.200 -0.002 0.000 1.118 314 S HN -0.234 nan 8.310 nan 0.000 0.461 315 K N 0.622 121.024 120.400 0.003 0.000 2.032 315 K HA -0.068 4.252 4.320 0.000 0.000 0.209 315 K C 1.863 178.456 176.600 -0.011 0.000 1.048 315 K CA 1.451 57.737 56.287 -0.002 0.000 0.927 315 K CB -0.997 31.503 32.500 0.000 0.000 0.712 315 K HN 0.592 nan 8.250 nan 0.000 0.441 316 L N 1.697 122.893 121.223 -0.045 0.000 2.012 316 L HA -0.181 4.159 4.340 0.000 0.000 0.210 316 L C 2.291 179.167 176.870 0.011 0.000 1.073 316 L CA 2.469 57.272 54.840 -0.062 0.000 0.748 316 L CB -1.094 40.834 42.059 -0.218 0.000 0.891 316 L HN 0.397 nan 8.230 nan 0.000 0.431 317 T N -3.649 110.924 114.554 0.031 0.000 2.995 317 T HA -0.092 4.259 4.350 0.000 0.000 0.269 317 T C 1.994 176.769 174.700 0.126 0.000 1.091 317 T CA 0.804 62.971 62.100 0.111 0.000 1.128 317 T CB -0.405 68.535 68.868 0.121 0.000 0.891 317 T HN 0.350 nan 8.240 nan 0.000 0.492 318 R N 0.510 121.051 120.500 0.068 0.000 2.073 318 R HA 0.212 4.552 4.340 0.000 0.000 0.229 318 R C 2.432 178.726 176.300 -0.010 0.000 1.120 318 R CA 1.307 57.427 56.100 0.032 0.000 0.967 318 R CB -0.446 29.867 30.300 0.022 0.000 0.862 318 R HN 0.409 nan 8.270 nan 0.000 0.436 319 I N 0.719 121.285 120.570 -0.007 0.000 2.252 319 I HA -0.234 3.936 4.170 0.000 0.000 0.245 319 I C 1.508 177.616 176.117 -0.016 0.000 1.102 319 I CA 1.287 62.572 61.300 -0.025 0.000 1.385 319 I CB 0.015 38.003 38.000 -0.020 0.000 1.064 319 I HN 0.124 nan 8.210 nan 0.000 0.414 320 L N 0.376 121.616 121.223 0.029 0.000 2.741 320 L HA 0.120 4.460 4.340 0.000 0.000 0.237 320 L C 2.010 178.916 176.870 0.060 0.000 1.178 320 L CA -0.043 54.835 54.840 0.064 0.000 0.973 320 L CB -0.204 41.960 42.059 0.175 0.000 1.255 320 L HN 0.277 nan 8.230 nan 0.000 0.498 321 Q N 1.170 120.946 119.800 -0.039 0.000 2.096 321 Q HA -0.315 4.025 4.340 0.000 0.000 0.208 321 Q C 1.522 177.389 176.000 -0.222 0.000 0.993 321 Q CA 2.525 58.179 55.803 -0.248 0.000 0.862 321 Q CB 0.060 28.512 28.738 -0.475 0.000 0.915 321 Q HN 0.449 nan 8.270 nan 0.000 0.416 322 D N -0.955 119.363 120.400 -0.136 0.000 2.350 322 D HA -0.047 4.593 4.640 0.000 0.000 0.216 322 D C 1.309 177.607 176.300 -0.004 0.000 0.968 322 D CA 0.960 54.910 54.000 -0.083 0.000 0.894 322 D CB 0.047 40.809 40.800 -0.063 0.000 0.909 322 D HN 0.196 nan 8.370 nan 0.000 0.520 323 S N -0.797 114.933 115.700 0.050 0.000 2.496 323 S HA 0.088 4.559 4.470 0.000 0.000 0.224 323 S C 0.262 174.966 174.600 0.173 0.000 0.996 323 S CA 0.035 58.311 58.200 0.127 0.000 0.927 323 S CB 0.457 63.772 63.200 0.192 0.000 0.774 323 S HN 0.165 nan 8.310 nan 0.000 0.524 324 L N 1.770 123.091 121.223 0.164 0.000 2.371 324 L HA 0.463 4.803 4.340 0.000 0.000 0.262 324 L C 1.146 178.121 176.870 0.175 0.000 1.054 324 L CA 0.137 55.080 54.840 0.172 0.000 0.924 324 L CB -0.484 41.707 42.059 0.220 0.000 1.295 324 L HN 0.337 nan 8.230 nan 0.000 0.441 325 G N 1.568 110.431 108.800 0.106 0.000 2.141 325 G HA2 -0.195 3.765 3.960 0.000 0.000 0.242 325 G HA3 -0.195 3.765 3.960 0.000 0.000 0.242 325 G C 0.509 175.443 174.900 0.057 0.000 0.982 325 G CA 0.101 45.254 45.100 0.090 0.000 0.662 325 G HN 0.826 nan 8.290 nan 0.000 0.527 326 G N -0.948 107.873 108.800 0.034 0.000 2.940 326 G HA2 0.588 4.549 3.960 0.000 0.000 0.164 326 G HA3 0.588 4.549 3.960 0.000 0.000 0.164 326 G C 0.592 175.501 174.900 0.015 0.000 1.326 326 G CA -0.360 44.740 45.100 0.001 0.000 1.020 326 G HN 0.303 nan 8.290 nan 0.000 0.586 327 R N -0.415 120.092 120.500 0.012 0.000 2.552 327 R HA 0.245 4.585 4.340 0.000 0.000 0.314 327 R C -0.245 176.087 176.300 0.054 0.000 1.041 327 R CA 0.006 56.127 56.100 0.034 0.000 1.076 327 R CB 0.523 30.840 30.300 0.028 0.000 1.290 327 R HN 0.254 nan 8.270 nan 0.000 0.563 328 T N 0.959 115.536 114.554 0.039 0.000 2.829 328 T HA 0.220 4.570 4.350 0.000 0.000 0.282 328 T C -0.173 174.543 174.700 0.028 0.000 0.990 328 T CA -0.557 61.567 62.100 0.041 0.000 1.028 328 T CB 1.896 70.780 68.868 0.026 0.000 0.951 328 T HN 0.140 nan 8.240 nan 0.000 0.460 329 R N 2.290 122.791 120.500 0.001 0.000 2.316 329 R HA 0.332 4.673 4.340 0.000 0.000 0.314 329 R C -0.776 175.525 176.300 0.000 0.000 1.069 329 R CA 0.009 56.089 56.100 -0.034 0.000 0.959 329 R CB 0.149 30.376 30.300 -0.121 0.000 0.987 329 R HN 0.562 nan 8.270 nan 0.000 0.446 330 T N 2.590 117.165 114.554 0.035 0.000 2.829 330 T HA 0.383 4.733 4.350 0.000 0.000 0.280 330 T C -0.924 173.835 174.700 0.097 0.000 0.999 330 T CA -0.512 61.643 62.100 0.091 0.000 0.983 330 T CB 1.835 70.812 68.868 0.181 0.000 0.968 330 T HN 0.509 nan 8.240 nan 0.000 0.446 331 S N 1.930 117.701 115.700 0.119 0.000 2.568 331 S HA 0.712 5.182 4.470 0.000 0.000 0.293 331 S C -0.750 173.974 174.600 0.206 0.000 1.089 331 S CA -0.730 57.544 58.200 0.122 0.000 0.945 331 S CB 1.057 64.301 63.200 0.074 0.000 1.077 331 S HN 0.546 nan 8.310 nan 0.000 0.485 332 I N 2.270 122.943 120.570 0.172 0.000 2.465 332 I HA 0.463 4.633 4.170 0.000 0.000 0.291 332 I C -1.045 175.148 176.117 0.127 0.000 1.014 332 I CA -0.580 60.834 61.300 0.190 0.000 1.093 332 I CB 1.624 39.682 38.000 0.098 0.000 1.267 332 I HN 0.447 nan 8.210 nan 0.000 0.431 333 I N 5.583 126.237 120.570 0.140 0.000 2.328 333 I HA 0.431 4.601 4.170 0.000 0.000 0.287 333 I C 0.297 176.473 176.117 0.098 0.000 1.012 333 I CA -0.413 60.946 61.300 0.098 0.000 1.195 333 I CB 1.492 39.541 38.000 0.082 0.000 1.350 333 I HN 0.586 nan 8.210 nan 0.000 0.464 334 A N 4.931 127.769 122.820 0.030 0.000 2.276 334 A HA 0.605 4.925 4.320 0.000 0.000 0.300 334 A C 0.321 177.913 177.584 0.013 0.000 1.235 334 A CA -0.404 51.659 52.037 0.043 0.000 0.867 334 A CB 0.227 19.184 19.000 -0.071 0.000 1.137 334 A HN 0.707 nan 8.150 nan 0.000 0.527 335 T N 0.968 115.548 114.554 0.044 0.000 2.829 335 T HA 0.697 5.047 4.350 0.000 0.000 0.282 335 T C -0.063 174.631 174.700 -0.010 0.000 0.990 335 T CA -0.470 61.639 62.100 0.016 0.000 1.028 335 T CB 0.621 69.501 68.868 0.020 0.000 0.951 335 T HN 0.948 nan 8.240 nan 0.000 0.460 336 I N -0.883 119.673 120.570 -0.023 0.000 3.074 336 I HA 0.782 4.952 4.170 0.000 0.000 0.310 336 I C -0.362 175.718 176.117 -0.062 0.000 1.153 336 I CA -1.186 60.088 61.300 -0.043 0.000 0.993 336 I CB 2.300 40.274 38.000 -0.043 0.000 1.237 336 I HN 0.670 nan 8.210 nan 0.000 0.443 337 S N 2.813 118.458 115.700 -0.093 0.000 2.585 337 S HA 0.550 5.020 4.470 0.000 0.000 0.277 337 S C -1.687 172.816 174.600 -0.162 0.000 1.241 337 S CA -1.479 56.630 58.200 -0.151 0.000 1.041 337 S CB 1.109 64.199 63.200 -0.185 0.000 0.987 337 S HN 0.678 nan 8.310 nan 0.000 0.512 338 P HA 0.185 nan 4.420 nan 0.000 0.241 338 P C 0.014 177.170 177.300 -0.240 0.000 1.191 338 P CA 0.197 63.199 63.100 -0.164 0.000 0.771 338 P CB -0.114 31.546 31.700 -0.067 0.000 0.929 339 A N 0.652 123.213 122.820 -0.431 0.000 2.310 339 A HA 0.398 4.718 4.320 0.000 0.000 0.299 339 A C 1.652 179.102 177.584 -0.224 0.000 1.147 339 A CA 0.050 51.823 52.037 -0.440 0.000 0.818 339 A CB 0.518 19.140 19.000 -0.631 0.000 1.096 339 A HN 0.121 nan 8.150 nan 0.000 0.495 340 S N 2.207 117.771 115.700 -0.228 0.000 2.383 340 S HA -0.236 4.235 4.470 0.000 0.000 0.229 340 S C 1.640 176.162 174.600 -0.130 0.000 1.030 340 S CA 1.730 59.764 58.200 -0.277 0.000 1.002 340 S CB -1.053 61.768 63.200 -0.633 0.000 0.829 340 S HN 1.214 nan 8.310 nan 0.000 0.467 341 L N -0.491 120.675 121.223 -0.095 0.000 2.551 341 L HA 0.254 4.594 4.340 0.000 0.000 0.228 341 L C 0.990 177.826 176.870 -0.057 0.000 1.153 341 L CA 1.199 56.009 54.840 -0.050 0.000 0.851 341 L CB -0.794 41.247 42.059 -0.030 0.000 0.959 341 L HN 0.135 nan 8.230 nan 0.000 0.451 342 N N -0.072 118.578 118.700 -0.083 0.000 2.235 342 N HA 0.161 4.901 4.740 0.000 0.000 0.209 342 N C 1.592 177.073 175.510 -0.049 0.000 1.122 342 N CA -0.193 52.815 53.050 -0.072 0.000 0.845 342 N CB 0.382 38.809 38.487 -0.100 0.000 1.004 342 N HN 0.276 nan 8.380 nan 0.000 0.499 343 L N 0.910 122.109 121.223 -0.039 0.000 2.010 343 L HA -0.298 4.043 4.340 0.000 0.000 0.219 343 L C 1.759 178.634 176.870 0.007 0.000 1.077 343 L CA 1.731 56.564 54.840 -0.013 0.000 0.773 343 L CB -0.018 42.041 42.059 -0.000 0.000 0.892 343 L HN 0.330 nan 8.230 nan 0.000 0.436 344 E N -0.406 119.799 120.200 0.008 0.000 2.107 344 E HA -0.179 4.172 4.350 0.000 0.000 0.191 344 E C 2.081 178.694 176.600 0.023 0.000 0.982 344 E CA 0.837 57.250 56.400 0.022 0.000 0.809 344 E CB -0.196 29.516 29.700 0.019 0.000 0.756 344 E HN 0.532 nan 8.360 nan 0.000 0.459 345 E N 0.274 120.475 120.200 0.002 0.000 2.152 345 E HA -0.059 4.291 4.350 0.000 0.000 0.192 345 E C 2.067 178.670 176.600 0.005 0.000 0.983 345 E CA 0.846 57.243 56.400 -0.004 0.000 0.818 345 E CB -0.339 29.341 29.700 -0.034 0.000 0.758 345 E HN 0.196 nan 8.360 nan 0.000 0.467 346 T N 1.800 116.351 114.554 -0.006 0.000 2.777 346 T HA -0.033 4.317 4.350 0.000 0.000 0.266 346 T C 2.116 176.820 174.700 0.006 0.000 1.040 346 T CA 0.605 62.700 62.100 -0.008 0.000 1.141 346 T CB -0.171 68.685 68.868 -0.021 0.000 0.868 346 T HN 0.077 nan 8.240 nan 0.000 0.444 347 L N 0.851 122.094 121.223 0.033 0.000 2.046 347 L HA -0.128 4.212 4.340 0.000 0.000 0.208 347 L C 2.880 179.792 176.870 0.070 0.000 1.077 347 L CA 1.225 56.101 54.840 0.060 0.000 0.747 347 L CB -0.624 41.494 42.059 0.098 0.000 0.896 347 L HN 0.301 nan 8.230 nan 0.000 0.432 348 S N -0.866 114.891 115.700 0.095 0.000 2.368 348 S HA -0.199 4.271 4.470 0.000 0.000 0.225 348 S C 1.989 176.727 174.600 0.230 0.000 1.030 348 S CA 2.060 60.361 58.200 0.168 0.000 0.999 348 S CB -0.199 63.087 63.200 0.142 0.000 0.844 348 S HN 0.419 nan 8.310 nan 0.000 0.459 349 T N 2.763 117.418 114.554 0.168 0.000 2.708 349 T HA 0.006 4.356 4.350 0.000 0.000 0.266 349 T C 1.722 176.493 174.700 0.119 0.000 1.037 349 T CA 1.572 63.813 62.100 0.234 0.000 1.146 349 T CB -0.399 68.562 68.868 0.155 0.000 0.865 349 T HN 0.340 nan 8.240 nan 0.000 0.435 350 L N 0.610 121.816 121.223 -0.029 0.000 2.093 350 L HA -0.044 4.296 4.340 0.000 0.000 0.208 350 L C 2.880 179.675 176.870 -0.125 0.000 1.085 350 L CA 0.988 55.716 54.840 -0.187 0.000 0.755 350 L CB -0.475 41.211 42.059 -0.621 0.000 0.904 350 L HN 0.166 nan 8.230 nan 0.000 0.435 351 E N -0.303 119.875 120.200 -0.038 0.000 2.047 351 E HA -0.214 4.136 4.350 0.000 0.000 0.191 351 E C 2.135 178.769 176.600 0.055 0.000 0.987 351 E CA 1.455 57.904 56.400 0.082 0.000 0.799 351 E CB -0.317 29.442 29.700 0.098 0.000 0.752 351 E HN 0.466 nan 8.360 nan 0.000 0.449 352 Y N 1.032 121.333 120.300 0.002 0.000 2.145 352 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 352 Y C 2.465 178.288 175.900 -0.128 0.000 1.145 352 Y CA 1.517 59.562 58.100 -0.091 0.000 1.148 352 Y CB -0.378 37.970 38.460 -0.187 0.000 0.981 352 Y HN 0.050 nan 8.280 nan 0.000 0.507 353 A N -1.018 121.834 122.820 0.053 0.000 1.902 353 A HA -0.285 4.035 4.320 0.000 0.000 0.217 353 A C 1.898 179.633 177.584 0.252 0.000 1.181 353 A CA 2.105 54.185 52.037 0.071 0.000 0.623 353 A CB -1.094 17.940 19.000 0.056 0.000 0.818 353 A HN 0.632 nan 8.150 nan 0.000 0.443 354 H N -0.553 118.651 119.070 0.224 0.000 2.387 354 H HA -0.014 4.542 4.556 0.001 0.000 0.299 354 H C 2.245 177.571 175.328 -0.003 0.000 1.090 354 H CA 1.921 58.022 56.048 0.089 0.000 1.332 354 H CB -0.043 29.736 29.762 0.028 0.000 1.386 354 H HN 0.425 nan 8.280 nan 0.000 0.516 355 R N -0.364 120.140 120.500 0.005 0.000 2.092 355 R HA -0.003 4.337 4.340 0.000 0.000 0.231 355 R C 2.486 178.716 176.300 -0.117 0.000 1.119 355 R CA 0.978 57.022 56.100 -0.094 0.000 0.970 355 R CB -0.196 30.021 30.300 -0.139 0.000 0.864 355 R HN 0.379 nan 8.270 nan 0.000 0.440 356 A N 1.996 124.762 122.820 -0.091 0.000 2.019 356 A HA -0.204 4.116 4.320 0.000 0.000 0.219 356 A C 1.795 179.337 177.584 -0.070 0.000 1.164 356 A CA 1.611 53.596 52.037 -0.086 0.000 0.644 356 A CB -0.397 18.545 19.000 -0.097 0.000 0.805 356 A HN 0.414 nan 8.150 nan 0.000 0.449 357 K N -0.785 119.567 120.400 -0.080 0.000 2.525 357 K HA 0.035 4.356 4.320 0.000 0.000 0.192 357 K C 0.581 177.122 176.600 -0.098 0.000 1.029 357 K CA 0.919 57.162 56.287 -0.073 0.000 1.029 357 K CB -0.154 32.303 32.500 -0.071 0.000 0.814 357 K HN 0.248 nan 8.250 nan 0.000 0.503 358 N N 1.127 119.758 118.700 -0.114 0.000 2.463 358 N HA 0.086 4.826 4.740 0.000 0.000 0.181 358 N C 0.309 175.784 175.510 -0.059 0.000 1.078 358 N CA 0.293 53.288 53.050 -0.093 0.000 0.902 358 N CB 0.141 38.568 38.487 -0.100 0.000 0.970 358 N HN 0.257 nan 8.380 nan 0.000 0.451 359 I N 1.980 122.520 120.570 -0.050 0.000 2.618 359 I HA -0.035 4.136 4.170 0.000 0.000 0.284 359 I C 0.236 176.345 176.117 -0.014 0.000 1.146 359 I CA -0.032 61.251 61.300 -0.028 0.000 1.425 359 I CB 0.740 38.728 38.000 -0.021 0.000 1.383 359 I HN -0.067 nan 8.210 nan 0.000 0.562 360 L N 7.637 128.856 121.223 -0.006 0.000 2.272 360 L HA 0.450 4.790 4.340 0.000 0.000 0.289 360 L C -0.546 176.331 176.870 0.012 0.000 1.032 360 L CA -0.162 54.677 54.840 -0.001 0.000 0.810 360 L CB 0.910 42.966 42.059 -0.004 0.000 1.205 360 L HN 0.605 nan 8.230 nan 0.000 0.422 361 N N 3.510 122.217 118.700 0.012 0.000 2.477 361 N HA 0.608 5.348 4.740 0.000 0.000 0.284 361 N C -0.290 175.228 175.510 0.014 0.000 1.182 361 N CA -0.301 52.760 53.050 0.019 0.000 0.949 361 N CB 1.348 39.849 38.487 0.022 0.000 1.204 361 N HN 0.511 nan 8.380 nan 0.000 0.526 362 K N 0.641 121.054 120.400 0.022 0.000 2.753 362 K HA 0.438 4.758 4.320 0.000 0.000 0.185 362 K C -2.814 173.816 176.600 0.051 0.000 1.071 362 K CA -1.572 54.731 56.287 0.028 0.000 0.999 362 K CB 0.028 32.543 32.500 0.025 0.000 1.244 362 K HN 0.384 nan 8.250 nan 0.000 0.594 363 P HA 0.398 nan 4.420 nan 0.000 0.269 363 P C -0.039 177.419 177.300 0.264 0.000 1.209 363 P CA 0.314 63.498 63.100 0.138 0.000 0.776 363 P CB 1.212 32.911 31.700 -0.001 0.000 0.876 364 E N 1.142 121.508 120.200 0.276 0.000 2.343 364 E HA 0.469 4.819 4.350 0.000 0.000 0.278 364 E C -0.923 175.609 176.600 -0.114 0.000 0.910 364 E CA -0.783 55.681 56.400 0.106 0.000 0.757 364 E CB 1.100 30.820 29.700 0.032 0.000 1.218 364 E HN 0.257 nan 8.360 nan 0.000 0.435 365 V N 3.226 122.889 119.914 -0.418 0.000 2.811 365 V HA 0.097 4.217 4.120 0.000 0.000 0.302 365 V C 1.124 177.070 176.094 -0.247 0.000 1.063 365 V CA -0.275 61.698 62.300 -0.544 0.000 1.088 365 V CB 1.138 32.617 31.823 -0.574 0.000 0.982 365 V HN 0.906 nan 8.190 nan 0.000 0.485 366 N N 2.348 120.926 118.700 -0.204 0.000 2.178 366 N HA 0.185 4.925 4.740 0.000 0.000 0.189 366 N C 0.538 175.973 175.510 -0.125 0.000 1.048 366 N CA 1.348 54.318 53.050 -0.133 0.000 0.855 366 N CB 0.018 38.433 38.487 -0.121 0.000 1.028 366 N HN 0.886 nan 8.380 nan 0.000 0.441 367 Q N 0.000 119.721 119.800 -0.132 0.000 2.315 367 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 367 Q CA 0.000 nan 55.803 nan 0.000 1.022 367 Q CB 0.000 nan 28.738 nan 0.000 1.108 367 Q HN 0.000 nan 8.270 nan 0.000 0.481