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 1o7u_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLDKYLPGIE KLRRGDGEVE VKSLAGKLVF FYFSASWCPP CRGFTPQLIE DATA SEQUENCE FYDKFHESKN FEVVFCTWDE EEDGFAGYFA KMPWLAVPFA QSEAVQKLSK DATA SEQUENCE HFNVESIPTL IGVDADSGDV VTTRARATLV KDPEGEQFPW KDA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 4.652 3.960 1.153 0.000 0.244 3 G C 0.000 174.963 174.900 0.105 0.000 0.946 3 G CA 0.000 45.142 45.100 0.071 0.000 0.502 4 L N 1.583 122.903 121.223 0.161 0.000 2.395 4 L HA 0.151 5.183 4.340 1.153 0.000 0.218 4 L C 2.062 179.015 176.870 0.139 0.000 1.130 4 L CA 0.560 55.567 54.840 0.278 0.000 0.826 4 L CB -0.173 42.064 42.059 0.297 0.000 0.941 4 L HN 0.176 nan 8.230 nan 0.000 0.451 5 D N 0.980 121.402 120.400 0.038 0.000 2.172 5 D HA -0.262 5.069 4.640 1.153 0.000 0.196 5 D C 2.098 178.331 176.300 -0.113 0.000 0.999 5 D CA 1.364 55.352 54.000 -0.019 0.000 0.856 5 D CB 0.135 40.919 40.800 -0.026 0.000 0.934 5 D HN 0.290 nan 8.370 nan 0.000 0.453 6 K N -0.357 119.887 120.400 -0.259 0.000 2.103 6 K HA -0.186 4.826 4.320 1.153 0.000 0.207 6 K C 1.972 178.275 176.600 -0.495 0.000 1.048 6 K CA 1.214 57.216 56.287 -0.476 0.000 0.930 6 K CB -0.056 31.988 32.500 -0.760 0.000 0.716 6 K HN 0.293 nan 8.250 nan 0.000 0.444 7 Y N -0.321 119.951 120.300 -0.046 0.000 2.436 7 Y HA 0.123 5.368 4.550 1.157 0.000 0.288 7 Y C 0.629 176.472 175.900 -0.095 0.000 1.112 7 Y CA -0.058 57.990 58.100 -0.087 0.000 1.220 7 Y CB 0.575 39.070 38.460 0.057 0.000 1.073 7 Y HN -0.125 nan 8.280 nan 0.000 0.552 8 L N 1.981 123.271 121.223 0.111 0.000 2.556 8 L HA 0.377 5.409 4.340 1.153 0.000 0.243 8 L C -2.830 174.056 176.870 0.026 0.000 1.331 8 L CA -1.974 52.904 54.840 0.062 0.000 0.927 8 L CB 0.775 42.905 42.059 0.118 0.000 1.219 8 L HN -0.229 nan 8.230 nan 0.000 0.490 9 P HA 0.081 nan 4.420 nan 0.000 0.262 9 P C 1.088 178.382 177.300 -0.010 0.000 1.199 9 P CA 0.611 63.695 63.100 -0.027 0.000 0.763 9 P CB 0.913 32.584 31.700 -0.047 0.000 0.790 10 G N 3.022 111.821 108.800 -0.002 0.000 2.187 10 G HA2 -0.290 4.362 3.960 1.153 0.000 0.261 10 G HA3 -0.290 4.362 3.960 1.153 0.000 0.261 10 G C 0.088 174.996 174.900 0.014 0.000 1.000 10 G CA -0.233 44.869 45.100 0.004 0.000 0.718 10 G HN 0.492 nan 8.290 nan 0.000 0.519 11 I N 0.237 120.822 120.570 0.025 0.000 2.325 11 I HA 0.292 5.153 4.170 1.153 0.000 0.291 11 I C 1.289 177.436 176.117 0.050 0.000 1.019 11 I CA -0.276 61.044 61.300 0.035 0.000 1.302 11 I CB 1.322 39.345 38.000 0.040 0.000 1.401 11 I HN 0.148 nan 8.210 nan 0.000 0.485 12 E N 4.553 124.781 120.200 0.046 0.000 2.340 12 E HA 0.131 5.172 4.350 1.153 0.000 0.198 12 E C -0.108 176.530 176.600 0.063 0.000 0.961 12 E CA 0.483 56.914 56.400 0.052 0.000 0.905 12 E CB 0.613 30.338 29.700 0.041 0.000 0.884 12 E HN 0.479 nan 8.360 nan 0.000 0.491 13 K N 0.557 120.996 120.400 0.064 0.000 2.426 13 K HA 0.528 5.540 4.320 1.153 0.000 0.251 13 K C -1.041 175.608 176.600 0.083 0.000 0.941 13 K CA -0.419 55.913 56.287 0.075 0.000 0.808 13 K CB 2.445 34.986 32.500 0.067 0.000 1.265 13 K HN -0.138 nan 8.250 nan 0.000 0.432 14 L N 1.915 123.199 121.223 0.103 0.000 2.354 14 L HA 0.572 5.604 4.340 1.153 0.000 0.264 14 L C -0.299 176.651 176.870 0.132 0.000 1.008 14 L CA -1.391 53.517 54.840 0.113 0.000 0.819 14 L CB 1.630 43.773 42.059 0.140 0.000 1.339 14 L HN 0.378 nan 8.230 nan 0.000 0.420 15 R N 2.057 122.630 120.500 0.122 0.000 2.543 15 R HA 0.372 5.404 4.340 1.153 0.000 0.277 15 R C -0.425 176.072 176.300 0.328 0.000 1.074 15 R CA -0.222 55.993 56.100 0.192 0.000 1.076 15 R CB 0.452 30.843 30.300 0.153 0.000 0.993 15 R HN 0.552 nan 8.270 nan 0.000 0.459 16 R N 0.826 121.544 120.500 0.364 0.000 2.510 16 R HA 0.308 5.339 4.340 1.153 0.000 0.294 16 R C 0.331 176.773 176.300 0.238 0.000 1.056 16 R CA 0.422 56.734 56.100 0.353 0.000 0.918 16 R CB 1.098 31.535 30.300 0.228 0.000 1.187 16 R HN 0.805 nan 8.270 nan 0.000 0.437 17 G N 3.799 112.672 108.800 0.121 0.000 2.634 17 G HA2 -0.395 4.256 3.960 1.153 0.000 0.318 17 G HA3 -0.395 4.256 3.960 1.153 0.000 0.318 17 G C 0.179 175.140 174.900 0.101 0.000 1.207 17 G CA 0.754 45.842 45.100 -0.021 0.000 0.987 17 G HN 0.718 nan 8.290 nan 0.000 0.547 18 D N 1.855 122.305 120.400 0.084 0.000 2.379 18 D HA 0.333 5.665 4.640 1.153 0.000 0.208 18 D C 1.335 177.709 176.300 0.123 0.000 1.065 18 D CA 1.151 55.212 54.000 0.102 0.000 0.848 18 D CB 0.553 41.386 40.800 0.055 0.000 0.949 18 D HN 0.658 nan 8.370 nan 0.000 0.509 19 G N 0.486 109.362 108.800 0.128 0.000 3.211 19 G HA2 0.532 5.184 3.960 1.153 0.000 0.167 19 G HA3 0.532 5.184 3.960 1.153 0.000 0.167 19 G C -0.696 174.292 174.900 0.146 0.000 1.212 19 G CA -0.562 44.610 45.100 0.120 0.000 0.928 19 G HN 0.033 nan 8.290 nan 0.000 0.607 20 E N -1.498 118.775 120.200 0.121 0.000 2.392 20 E HA 0.597 5.639 4.350 1.153 0.000 0.269 20 E C -1.096 175.571 176.600 0.113 0.000 0.924 20 E CA -1.050 55.424 56.400 0.123 0.000 0.784 20 E CB 2.615 32.377 29.700 0.102 0.000 1.292 20 E HN 0.601 nan 8.360 nan 0.000 0.447 21 V N -2.398 117.587 119.914 0.118 0.000 3.001 21 V HA 0.500 5.311 4.120 1.153 0.000 0.314 21 V C -0.400 175.752 176.094 0.097 0.000 1.099 21 V CA -1.088 61.275 62.300 0.106 0.000 0.989 21 V CB 1.830 33.726 31.823 0.121 0.000 1.040 21 V HN 0.656 nan 8.190 nan 0.000 0.434 22 E N 1.227 121.478 120.200 0.085 0.000 2.366 22 E HA 0.257 5.298 4.350 1.153 0.000 0.266 22 E C 0.815 177.468 176.600 0.090 0.000 1.051 22 E CA -0.302 56.145 56.400 0.078 0.000 0.884 22 E CB 2.177 31.916 29.700 0.065 0.000 1.006 22 E HN 0.592 nan 8.360 nan 0.000 0.417 23 V N 3.326 123.295 119.914 0.091 0.000 2.594 23 V HA -0.300 4.511 4.120 1.153 0.000 0.253 23 V C 2.307 178.457 176.094 0.092 0.000 1.069 23 V CA 2.270 64.632 62.300 0.104 0.000 1.082 23 V CB -0.784 31.105 31.823 0.110 0.000 0.680 23 V HN 0.710 nan 8.190 nan 0.000 0.469 24 K N 2.111 122.557 120.400 0.076 0.000 2.160 24 K HA -0.230 4.782 4.320 1.153 0.000 0.206 24 K C 1.968 178.607 176.600 0.066 0.000 1.047 24 K CA 2.041 58.367 56.287 0.065 0.000 0.930 24 K CB -0.718 31.814 32.500 0.053 0.000 0.720 24 K HN 0.565 nan 8.250 nan 0.000 0.450 25 S N 0.786 116.530 115.700 0.073 0.000 2.547 25 S HA -0.015 5.146 4.470 1.153 0.000 0.235 25 S C 1.633 176.280 174.600 0.078 0.000 0.980 25 S CA 0.559 58.802 58.200 0.073 0.000 0.941 25 S CB -0.456 62.792 63.200 0.080 0.000 0.763 25 S HN 0.391 nan 8.310 nan 0.000 0.532 26 L N 1.226 122.500 121.223 0.085 0.000 2.591 26 L HA 0.337 5.369 4.340 1.153 0.000 0.228 26 L C 1.337 178.250 176.870 0.071 0.000 1.133 26 L CA -0.136 54.756 54.840 0.087 0.000 0.880 26 L CB -0.842 41.275 42.059 0.097 0.000 1.033 26 L HN 0.336 nan 8.230 nan 0.000 0.450 27 A N 0.570 123.428 122.820 0.062 0.000 2.580 27 A HA 0.272 5.284 4.320 1.153 0.000 0.244 27 A C 1.544 179.156 177.584 0.046 0.000 1.045 27 A CA 0.951 53.019 52.037 0.052 0.000 0.761 27 A CB -0.367 18.660 19.000 0.045 0.000 0.962 27 A HN 0.653 nan 8.150 nan 0.000 0.512 28 G N 1.912 110.738 108.800 0.043 0.000 2.205 28 G HA2 -0.250 4.402 3.960 1.153 0.000 0.261 28 G HA3 -0.250 4.402 3.960 1.153 0.000 0.261 28 G C 0.383 175.309 174.900 0.043 0.000 0.980 28 G CA 0.877 45.999 45.100 0.038 0.000 0.632 28 G HN 0.863 nan 8.290 nan 0.000 0.533 29 K N -0.290 120.141 120.400 0.051 0.000 2.087 29 K HA 0.622 5.634 4.320 1.153 0.000 0.255 29 K C -0.112 176.512 176.600 0.040 0.000 0.988 29 K CA -0.942 55.386 56.287 0.069 0.000 0.915 29 K CB 1.777 34.331 32.500 0.090 0.000 1.043 29 K HN 0.152 nan 8.250 nan 0.000 0.457 30 L N 1.861 123.118 121.223 0.056 0.000 2.331 30 L HA 0.186 5.218 4.340 1.153 0.000 0.278 30 L C -1.027 175.765 176.870 -0.131 0.000 1.106 30 L CA -0.080 54.704 54.840 -0.094 0.000 0.824 30 L CB 1.168 43.144 42.059 -0.138 0.000 1.142 30 L HN 0.230 nan 8.230 nan 0.000 0.443 31 V N 6.326 126.052 119.914 -0.314 0.000 2.409 31 V HA 0.381 5.193 4.120 1.153 0.000 0.291 31 V C -0.455 175.275 176.094 -0.607 0.000 1.020 31 V CA -0.349 61.748 62.300 -0.339 0.000 0.848 31 V CB 1.123 32.736 31.823 -0.350 0.000 0.990 31 V HN 0.529 nan 8.190 nan 0.000 0.430 32 F N 4.582 124.371 119.950 -0.267 0.000 2.404 32 F HA 0.542 5.750 4.527 1.135 0.000 0.354 32 F C 0.128 175.693 175.800 -0.392 0.000 1.122 32 F CA -0.401 57.420 58.000 -0.299 0.000 1.080 32 F CB 0.993 39.911 39.000 -0.137 0.000 1.131 32 F HN 0.349 nan 8.300 nan 0.000 0.471 33 F N 3.736 123.712 119.950 0.043 0.000 2.424 33 F HA 0.157 5.349 4.527 1.108 0.000 0.356 33 F C -0.270 175.399 175.800 -0.218 0.000 1.110 33 F CA -0.680 57.209 58.000 -0.186 0.000 1.161 33 F CB 0.455 39.275 39.000 -0.300 0.000 1.115 33 F HN 0.349 nan 8.300 nan 0.000 0.507 34 Y N 5.572 125.734 120.300 -0.229 0.000 2.417 34 Y HA 0.428 5.630 4.550 1.087 0.000 0.336 34 Y C -1.382 174.420 175.900 -0.163 0.000 0.961 34 Y CA -2.327 55.687 58.100 -0.143 0.000 1.215 34 Y CB -0.002 38.371 38.460 -0.145 0.000 1.120 34 Y HN 0.377 nan 8.280 nan 0.000 0.499 35 F N 4.244 124.077 119.950 -0.196 0.000 2.404 35 F HA 0.546 5.810 4.527 1.230 0.000 0.358 35 F C 0.640 176.006 175.800 -0.722 0.000 1.120 35 F CA -0.013 57.722 58.000 -0.441 0.000 1.144 35 F CB 1.220 39.923 39.000 -0.494 0.000 1.133 35 F HN 0.425 nan 8.300 nan 0.000 0.495 36 S N 1.986 117.442 115.700 -0.407 0.000 2.643 36 S HA 0.922 6.084 4.470 1.153 0.000 0.270 36 S C -1.615 172.962 174.600 -0.039 0.000 1.166 36 S CA -0.366 57.626 58.200 -0.348 0.000 0.815 36 S CB 1.499 64.342 63.200 -0.596 0.000 1.139 36 S HN 0.922 nan 8.310 nan 0.000 0.472 37 A N 0.674 123.321 122.820 -0.288 0.000 2.604 37 A HA 0.649 5.660 4.320 1.153 0.000 0.295 37 A C 0.729 177.786 177.584 -0.878 0.000 1.067 37 A CA 0.170 51.885 52.037 -0.537 0.000 0.683 37 A CB 0.807 19.147 19.000 -1.101 0.000 1.281 37 A HN 1.513 nan 8.150 nan 0.000 0.407 38 S N 0.521 115.551 115.700 -1.116 0.000 2.399 38 S HA -0.158 5.003 4.470 1.153 0.000 0.231 38 S C 1.480 175.904 174.600 -0.292 0.000 1.022 38 S CA 1.729 59.395 58.200 -0.889 0.000 0.983 38 S CB -0.630 62.215 63.200 -0.592 0.000 0.803 38 S HN 1.234 nan 8.310 nan 0.000 0.480 39 W N 0.949 122.189 121.300 -0.101 0.000 2.800 39 W HA 0.322 5.686 4.660 1.173 0.000 0.249 39 W C 0.791 177.323 176.519 0.021 0.000 1.294 39 W CA -0.409 56.931 57.345 -0.009 0.000 1.402 39 W CB -1.187 28.294 29.460 0.034 0.000 1.126 39 W HN 0.355 nan 8.180 nan 0.000 0.652 40 C N 5.505 124.639 119.300 -0.276 0.000 2.442 40 C HA 0.230 5.381 4.460 1.153 0.000 0.362 40 C C -0.295 174.693 174.990 -0.003 0.000 1.242 40 C CA -1.766 57.129 59.018 -0.205 0.000 1.741 40 C CB 0.214 27.585 27.740 -0.614 0.000 2.378 40 C HN -0.022 nan 8.230 nan 0.000 0.549 41 P HA -0.079 nan 4.420 nan 0.000 0.214 41 P C -1.256 176.081 177.300 0.061 0.000 1.163 41 P CA 2.121 65.271 63.100 0.084 0.000 0.883 41 P CB -0.796 30.965 31.700 0.102 0.000 0.788 42 P HA -0.036 nan 4.420 nan 0.000 0.226 42 P C 0.908 178.260 177.300 0.086 0.000 1.153 42 P CA 0.926 64.057 63.100 0.051 0.000 0.777 42 P CB -0.598 31.113 31.700 0.017 0.000 0.794 43 C N 0.033 119.372 119.300 0.064 0.000 2.422 43 C HA -0.026 5.126 4.460 1.153 0.000 0.279 43 C C 2.852 177.963 174.990 0.203 0.000 1.305 43 C CA 0.476 59.585 59.018 0.152 0.000 1.757 43 C CB -1.549 26.222 27.740 0.051 0.000 1.962 43 C HN 0.282 nan 8.230 nan 0.000 0.499 44 R N 0.579 121.157 120.500 0.129 0.000 2.083 44 R HA -0.097 4.935 4.340 1.153 0.000 0.237 44 R C 2.453 178.818 176.300 0.108 0.000 1.137 44 R CA 1.803 57.972 56.100 0.115 0.000 0.951 44 R CB -0.678 29.670 30.300 0.081 0.000 0.851 44 R HN 0.632 nan 8.270 nan 0.000 0.434 45 G N -0.437 108.432 108.800 0.114 0.000 2.464 45 G HA2 -0.219 4.433 3.960 1.153 0.000 0.217 45 G HA3 -0.219 4.433 3.960 1.153 0.000 0.217 45 G C 1.116 176.088 174.900 0.121 0.000 1.138 45 G CA -0.104 45.053 45.100 0.096 0.000 0.793 45 G HN 0.232 nan 8.290 nan 0.000 0.539 46 F N 2.001 121.972 119.950 0.035 0.000 2.219 46 F HA 0.064 5.273 4.527 1.136 0.000 0.294 46 F C 2.719 178.531 175.800 0.020 0.000 1.086 46 F CA 1.666 59.676 58.000 0.017 0.000 1.330 46 F CB -0.468 38.552 39.000 0.033 0.000 1.047 46 F HN 0.065 nan 8.300 nan 0.000 0.495 47 T N 2.594 117.185 114.554 0.062 0.000 2.624 47 T HA -0.167 4.875 4.350 1.153 0.000 0.268 47 T C -0.538 174.071 174.700 -0.151 0.000 1.041 47 T CA 2.278 64.370 62.100 -0.014 0.000 1.159 47 T CB -1.565 67.401 68.868 0.164 0.000 0.863 47 T HN 0.240 nan 8.240 nan 0.000 0.434 48 P HA -0.058 nan 4.420 nan 0.000 0.218 48 P C 1.449 178.667 177.300 -0.136 0.000 1.149 48 P CA 1.199 64.230 63.100 -0.115 0.000 0.817 48 P CB -0.122 31.533 31.700 -0.075 0.000 0.785 49 Q N -0.789 118.875 119.800 -0.227 0.000 2.079 49 Q HA -0.127 4.905 4.340 1.153 0.000 0.200 49 Q C 2.175 178.018 176.000 -0.262 0.000 0.974 49 Q CA 0.920 56.582 55.803 -0.234 0.000 0.840 49 Q CB -0.743 27.819 28.738 -0.294 0.000 0.898 49 Q HN 0.146 nan 8.270 nan 0.000 0.430 50 L N 0.804 121.699 121.223 -0.547 0.000 2.046 50 L HA -0.141 4.890 4.340 1.153 0.000 0.208 50 L C 1.933 178.882 176.870 0.131 0.000 1.077 50 L CA 1.525 56.142 54.840 -0.372 0.000 0.747 50 L CB -0.313 41.278 42.059 -0.781 0.000 0.896 50 L HN 0.204 nan 8.230 nan 0.000 0.432 51 I N -0.502 120.153 120.570 0.142 0.000 2.226 51 I HA -0.306 4.555 4.170 1.153 0.000 0.245 51 I C 2.522 178.747 176.117 0.180 0.000 1.100 51 I CA 1.668 63.076 61.300 0.181 0.000 1.374 51 I CB -0.335 37.601 38.000 -0.108 0.000 1.057 51 I HN 0.444 nan 8.210 nan 0.000 0.413 52 E N 1.006 121.262 120.200 0.092 0.000 2.051 52 E HA -0.290 4.751 4.350 1.153 0.000 0.192 52 E C 2.239 178.917 176.600 0.131 0.000 0.991 52 E CA 1.539 57.980 56.400 0.069 0.000 0.799 52 E CB -0.202 29.521 29.700 0.039 0.000 0.748 52 E HN 0.378 nan 8.360 nan 0.000 0.449 53 F N 0.211 120.230 119.950 0.114 0.000 2.126 53 F HA -0.250 4.964 4.527 1.145 0.000 0.299 53 F C 2.177 178.215 175.800 0.397 0.000 1.096 53 F CA 1.917 60.077 58.000 0.267 0.000 1.255 53 F CB -0.495 38.672 39.000 0.278 0.000 0.997 53 F HN 0.169 nan 8.300 nan 0.000 0.479 54 Y N 1.150 121.717 120.300 0.445 0.000 2.128 54 Y HA -0.269 5.002 4.550 1.202 0.000 0.284 54 Y C 2.271 178.271 175.900 0.168 0.000 1.154 54 Y CA 2.207 60.554 58.100 0.411 0.000 1.149 54 Y CB -0.704 38.036 38.460 0.465 0.000 0.976 54 Y HN 0.042 nan 8.280 nan 0.000 0.505 55 D N -0.086 120.419 120.400 0.175 0.000 2.144 55 D HA -0.143 5.189 4.640 1.153 0.000 0.199 55 D C 2.016 178.205 176.300 -0.186 0.000 0.984 55 D CA 1.422 55.431 54.000 0.016 0.000 0.834 55 D CB -0.157 40.648 40.800 0.009 0.000 0.955 55 D HN 0.394 nan 8.370 nan 0.000 0.465 56 K N -0.799 119.372 120.400 -0.382 0.000 2.057 56 K HA -0.034 4.977 4.320 1.153 0.000 0.206 56 K C 1.314 177.372 176.600 -0.903 0.000 1.050 56 K CA 0.926 56.725 56.287 -0.813 0.000 0.935 56 K CB 0.044 31.688 32.500 -1.426 0.000 0.715 56 K HN 0.208 nan 8.250 nan 0.000 0.439 57 F N -1.103 118.618 119.950 -0.382 0.000 2.817 57 F HA 0.098 5.314 4.527 1.148 0.000 0.333 57 F C 1.979 177.391 175.800 -0.646 0.000 1.085 57 F CA -0.517 57.202 58.000 -0.469 0.000 1.170 57 F CB 0.234 38.864 39.000 -0.617 0.000 1.066 57 F HN 0.077 nan 8.300 nan 0.000 0.564 58 H N 0.848 119.381 119.070 -0.895 0.000 2.387 58 H HA -0.092 5.164 4.556 1.167 0.000 0.299 58 H C 1.014 175.866 175.328 -0.793 0.000 1.099 58 H CA 2.094 57.231 56.048 -1.518 0.000 1.315 58 H CB -0.382 28.350 29.762 -1.716 0.000 1.380 58 H HN 0.370 nan 8.280 nan 0.000 0.513 59 E N 0.981 120.547 120.200 -1.056 0.000 2.051 59 E HA -0.089 4.953 4.350 1.153 0.000 0.189 59 E C 2.659 179.048 176.600 -0.351 0.000 0.979 59 E CA 1.341 57.352 56.400 -0.649 0.000 0.803 59 E CB 0.071 29.413 29.700 -0.598 0.000 0.761 59 E HN 0.616 nan 8.360 nan 0.000 0.451 60 S N 1.009 116.539 115.700 -0.284 0.000 2.428 60 S HA -0.030 5.132 4.470 1.153 0.000 0.230 60 S C 1.661 176.192 174.600 -0.114 0.000 1.014 60 S CA 0.704 58.815 58.200 -0.148 0.000 0.957 60 S CB -0.044 63.108 63.200 -0.080 0.000 0.784 60 S HN 0.048 nan 8.310 nan 0.000 0.499 61 K N 1.445 121.766 120.400 -0.132 0.000 2.372 61 K HA 0.232 5.244 4.320 1.153 0.000 0.200 61 K C -0.039 176.646 176.600 0.141 0.000 1.022 61 K CA -0.125 56.114 56.287 -0.081 0.000 1.125 61 K CB -0.191 32.057 32.500 -0.419 0.000 0.855 61 K HN 0.499 nan 8.250 nan 0.000 0.524 62 N N 1.147 119.843 118.700 -0.005 0.000 2.696 62 N HA -0.194 5.238 4.740 1.153 0.000 0.256 62 N C -1.163 174.475 175.510 0.212 0.000 1.031 62 N CA 0.285 53.355 53.050 0.033 0.000 0.730 62 N CB -0.880 37.636 38.487 0.050 0.000 0.894 62 N HN 0.198 nan 8.380 nan 0.000 0.544 63 F N -0.736 119.305 119.950 0.151 0.000 2.650 63 F HA 0.859 6.068 4.527 1.136 0.000 0.320 63 F C -0.384 175.594 175.800 0.297 0.000 1.091 63 F CA -1.151 56.992 58.000 0.237 0.000 0.962 63 F CB 1.368 40.632 39.000 0.441 0.000 1.363 63 F HN -0.055 nan 8.300 nan 0.000 0.482 64 E N 0.370 120.908 120.200 0.563 0.000 2.367 64 E HA 0.707 5.749 4.350 1.153 0.000 0.273 64 E C -2.021 174.914 176.600 0.558 0.000 0.903 64 E CA -0.890 55.815 56.400 0.508 0.000 0.764 64 E CB 2.446 32.324 29.700 0.296 0.000 1.252 64 E HN 0.658 nan 8.360 nan 0.000 0.446 65 V N 2.800 122.972 119.914 0.429 0.000 2.495 65 V HA 0.520 5.332 4.120 1.153 0.000 0.298 65 V C -0.732 175.353 176.094 -0.015 0.000 1.031 65 V CA -0.841 61.465 62.300 0.009 0.000 0.871 65 V CB 1.802 33.190 31.823 -0.724 0.000 0.988 65 V HN 0.539 nan 8.190 nan 0.000 0.432 66 V N 5.509 125.424 119.914 0.002 0.000 2.350 66 V HA 0.345 5.157 4.120 1.153 0.000 0.285 66 V C -0.341 175.879 176.094 0.210 0.000 1.014 66 V CA -0.593 61.806 62.300 0.165 0.000 0.831 66 V CB 1.309 33.260 31.823 0.213 0.000 1.000 66 V HN 0.713 nan 8.190 nan 0.000 0.433 67 F N 5.763 125.808 119.950 0.159 0.000 2.541 67 F HA 0.293 4.989 4.527 0.282 0.000 0.378 67 F C 0.295 176.140 175.800 0.076 0.000 1.068 67 F CA -0.679 57.427 58.000 0.176 0.000 1.199 67 F CB 0.235 39.469 39.000 0.389 0.000 1.091 67 F HN 0.439 nan 8.300 nan 0.000 0.555 68 C N 6.490 125.595 119.300 -0.326 0.000 2.250 68 C HA 0.293 5.445 4.460 1.153 0.000 0.319 68 C C 0.561 175.276 174.990 -0.459 0.000 1.124 68 C CA -0.742 58.013 59.018 -0.438 0.000 1.527 68 C CB -0.286 27.111 27.740 -0.573 0.000 2.001 68 C HN 0.937 nan 8.230 nan 0.000 0.435 69 T N 1.627 115.817 114.554 -0.606 0.000 2.919 69 T HA 0.150 5.192 4.350 1.153 0.000 0.302 69 T C 0.182 175.077 174.700 0.325 0.000 1.031 69 T CA 0.391 62.316 62.100 -0.290 0.000 1.127 69 T CB 0.329 69.196 68.868 -0.002 0.000 0.952 69 T HN 0.762 nan 8.240 nan 0.000 0.540 70 W N 2.517 123.874 121.300 0.096 0.000 3.123 70 W HA 0.348 5.698 4.660 1.150 0.000 0.383 70 W C 0.232 177.003 176.519 0.421 0.000 1.102 70 W CA -1.153 56.324 57.345 0.219 0.000 1.865 70 W CB -0.176 29.430 29.460 0.243 0.000 1.111 70 W HN 0.592 nan 8.180 nan 0.000 0.621 71 D N 0.589 121.329 120.400 0.567 0.000 2.345 71 D HA 0.054 5.386 4.640 1.153 0.000 0.247 71 D C 0.643 177.288 176.300 0.575 0.000 1.108 71 D CA 0.488 54.859 54.000 0.619 0.000 0.894 71 D CB 1.226 42.357 40.800 0.551 0.000 1.203 71 D HN 0.219 nan 8.370 nan 0.000 0.430 72 E N 0.634 121.126 120.200 0.487 0.000 2.538 72 E HA 0.056 5.098 4.350 1.153 0.000 0.207 72 E C -0.356 176.509 176.600 0.442 0.000 1.002 72 E CA -0.011 56.633 56.400 0.406 0.000 0.952 72 E CB 0.796 30.617 29.700 0.201 0.000 1.031 72 E HN 0.387 nan 8.360 nan 0.000 0.476 73 E N 1.398 121.816 120.200 0.364 0.000 2.113 73 E HA 0.053 5.094 4.350 1.153 0.000 0.273 73 E C 0.359 176.856 176.600 -0.173 0.000 0.924 73 E CA -0.153 56.331 56.400 0.139 0.000 0.764 73 E CB 1.660 31.430 29.700 0.117 0.000 1.104 73 E HN 0.156 nan 8.360 nan 0.000 0.406 74 E N 3.780 123.540 120.200 -0.733 0.000 2.051 74 E HA -0.262 4.779 4.350 1.153 0.000 0.192 74 E C 1.509 177.872 176.600 -0.393 0.000 0.991 74 E CA 1.788 57.389 56.400 -1.332 0.000 0.799 74 E CB 0.115 29.181 29.700 -1.056 0.000 0.748 74 E HN 0.651 nan 8.360 nan 0.000 0.449 75 D N -0.537 119.753 120.400 -0.183 0.000 2.309 75 D HA -0.131 5.200 4.640 1.153 0.000 0.212 75 D C 1.675 177.998 176.300 0.037 0.000 0.968 75 D CA 1.282 55.257 54.000 -0.041 0.000 0.882 75 D CB -0.123 40.666 40.800 -0.019 0.000 0.918 75 D HN 0.310 nan 8.370 nan 0.000 0.503 76 G N -0.449 108.391 108.800 0.067 0.000 2.744 76 G HA2 -0.094 4.558 3.960 1.153 0.000 0.211 76 G HA3 -0.094 4.558 3.960 1.153 0.000 0.211 76 G C 1.217 176.250 174.900 0.222 0.000 1.146 76 G CA -0.031 45.148 45.100 0.132 0.000 0.787 76 G HN 0.280 nan 8.290 nan 0.000 0.534 77 F N 2.602 122.611 119.950 0.099 0.000 2.069 77 F HA -0.042 5.156 4.527 1.118 0.000 0.298 77 F C 2.774 178.765 175.800 0.318 0.000 1.113 77 F CA 1.689 59.846 58.000 0.261 0.000 1.214 77 F CB -0.218 38.878 39.000 0.160 0.000 0.978 77 F HN 0.211 nan 8.300 nan 0.000 0.474 78 A N 0.432 123.467 122.820 0.358 0.000 1.903 78 A HA -0.197 4.815 4.320 1.153 0.000 0.219 78 A C 2.485 180.128 177.584 0.097 0.000 1.191 78 A CA 2.156 54.341 52.037 0.246 0.000 0.638 78 A CB -1.906 17.215 19.000 0.202 0.000 0.823 78 A HN 0.561 nan 8.150 nan 0.000 0.451 79 G N -2.344 106.514 108.800 0.097 0.000 2.402 79 G HA2 -0.223 4.429 3.960 1.153 0.000 0.216 79 G HA3 -0.223 4.429 3.960 1.153 0.000 0.216 79 G C 1.580 176.506 174.900 0.043 0.000 1.162 79 G CA 1.309 46.441 45.100 0.054 0.000 0.777 79 G HN 0.562 nan 8.290 nan 0.000 0.539 80 Y N 0.398 120.661 120.300 -0.062 0.000 2.184 80 Y HA 0.060 5.306 4.550 1.160 0.000 0.290 80 Y C 2.257 178.024 175.900 -0.222 0.000 1.129 80 Y CA 0.904 58.935 58.100 -0.115 0.000 1.144 80 Y CB -0.569 37.866 38.460 -0.041 0.000 0.995 80 Y HN 0.164 nan 8.280 nan 0.000 0.513 81 F N 0.803 120.470 119.950 -0.471 0.000 2.216 81 F HA -0.090 5.182 4.527 1.242 0.000 0.300 81 F C 2.239 177.791 175.800 -0.413 0.000 1.085 81 F CA 1.214 58.885 58.000 -0.550 0.000 1.326 81 F CB -0.906 37.806 39.000 -0.481 0.000 1.027 81 F HN 0.067 nan 8.300 nan 0.000 0.497 82 A N 0.174 122.715 122.820 -0.466 0.000 2.024 82 A HA -0.220 4.791 4.320 1.153 0.000 0.220 82 A C 2.080 179.357 177.584 -0.511 0.000 1.164 82 A CA 1.743 53.492 52.037 -0.480 0.000 0.643 82 A CB -0.687 18.175 19.000 -0.230 0.000 0.806 82 A HN 0.495 nan 8.150 nan 0.000 0.451 83 K N -1.076 119.024 120.400 -0.500 0.000 2.487 83 K HA 0.242 5.253 4.320 1.153 0.000 0.192 83 K C 0.050 176.263 176.600 -0.645 0.000 1.027 83 K CA 0.154 56.160 56.287 -0.469 0.000 1.054 83 K CB 0.096 32.389 32.500 -0.346 0.000 0.824 83 K HN 0.508 nan 8.250 nan 0.000 0.510 84 M N 1.093 120.165 119.600 -0.881 0.000 2.472 84 M HA 0.202 5.374 4.480 1.153 0.000 0.331 84 M C -1.785 173.807 176.300 -1.181 0.000 1.170 84 M CA -2.060 52.498 55.300 -1.237 0.000 1.009 84 M CB 1.504 33.283 32.600 -1.367 0.000 1.672 84 M HN -0.211 nan 8.290 nan 0.000 0.453 85 P HA 0.068 nan 4.420 nan 0.000 0.257 85 P C -0.770 176.243 177.300 -0.478 0.000 1.241 85 P CA 0.549 63.233 63.100 -0.693 0.000 0.816 85 P CB 0.070 31.497 31.700 -0.453 0.000 1.150 86 W N 0.744 121.843 121.300 -0.334 0.000 2.283 86 W HA 0.574 5.752 4.660 0.864 0.000 0.604 86 W C -0.011 176.631 176.519 0.206 0.000 1.554 86 W CA -0.960 56.265 57.345 -0.201 0.000 1.522 86 W CB -0.945 28.219 29.460 -0.495 0.000 3.073 86 W HN -0.408 nan 8.180 nan 0.000 0.751 87 L N 1.365 122.994 121.223 0.677 0.000 2.400 87 L HA 0.847 5.879 4.340 1.153 0.000 0.264 87 L C -0.080 177.062 176.870 0.454 0.000 1.061 87 L CA -1.444 53.717 54.840 0.535 0.000 0.799 87 L CB 0.879 43.142 42.059 0.339 0.000 1.240 87 L HN 0.628 nan 8.230 nan 0.000 0.461 88 A N 0.188 123.046 122.820 0.065 0.000 2.520 88 A HA 0.622 5.634 4.320 1.153 0.000 0.298 88 A C -0.941 176.646 177.584 0.005 0.000 1.051 88 A CA -0.513 51.481 52.037 -0.070 0.000 0.690 88 A CB 1.527 20.149 19.000 -0.630 0.000 1.281 88 A HN 0.303 nan 8.150 nan 0.000 0.402 89 V N 2.968 122.895 119.914 0.023 0.000 2.529 89 V HA 0.177 4.988 4.120 1.153 0.000 0.292 89 V C -1.994 174.074 176.094 -0.043 0.000 1.028 89 V CA -0.572 61.726 62.300 -0.004 0.000 1.074 89 V CB 0.377 32.176 31.823 -0.039 0.000 0.958 89 V HN 0.763 nan 8.190 nan 0.000 0.481 90 P HA 0.018 nan 4.420 nan 0.000 0.266 90 P C 0.584 177.703 177.300 -0.302 0.000 1.195 90 P CA -0.056 62.970 63.100 -0.122 0.000 0.768 90 P CB 0.331 32.006 31.700 -0.043 0.000 0.838 91 F N 3.596 123.071 119.950 -0.791 0.000 2.184 91 F HA -0.297 4.909 4.527 1.132 0.000 0.301 91 F C 1.999 177.605 175.800 -0.322 0.000 1.076 91 F CA 2.127 59.679 58.000 -0.747 0.000 1.295 91 F CB -0.339 38.128 39.000 -0.889 0.000 1.026 91 F HN 0.360 nan 8.300 nan 0.000 0.494 92 A N -1.173 121.578 122.820 -0.115 0.000 2.168 92 A HA -0.078 4.934 4.320 1.153 0.000 0.215 92 A C 1.604 179.102 177.584 -0.142 0.000 1.152 92 A CA 0.751 52.738 52.037 -0.083 0.000 0.716 92 A CB -0.325 18.672 19.000 -0.006 0.000 0.794 92 A HN 0.393 nan 8.150 nan 0.000 0.465 93 Q N -0.385 119.309 119.800 -0.177 0.000 2.201 93 Q HA 0.242 5.274 4.340 1.153 0.000 0.236 93 Q C 1.267 177.155 176.000 -0.185 0.000 0.857 93 Q CA 0.109 55.828 55.803 -0.140 0.000 1.025 93 Q CB 0.044 28.729 28.738 -0.088 0.000 1.124 93 Q HN 0.546 nan 8.270 nan 0.000 0.473 94 S N 0.874 116.395 115.700 -0.298 0.000 2.383 94 S HA -0.187 4.975 4.470 1.153 0.000 0.229 94 S C 1.481 175.972 174.600 -0.182 0.000 1.030 94 S CA 1.322 59.334 58.200 -0.313 0.000 1.002 94 S CB 0.162 63.044 63.200 -0.530 0.000 0.829 94 S HN 0.531 nan 8.310 nan 0.000 0.467 95 E N 1.593 121.702 120.200 -0.151 0.000 2.085 95 E HA -0.169 4.873 4.350 1.153 0.000 0.194 95 E C 2.336 178.895 176.600 -0.069 0.000 0.994 95 E CA 1.167 57.506 56.400 -0.101 0.000 0.801 95 E CB -0.324 29.326 29.700 -0.083 0.000 0.743 95 E HN 0.544 nan 8.360 nan 0.000 0.453 96 A N 1.249 124.029 122.820 -0.065 0.000 1.933 96 A HA -0.141 4.871 4.320 1.153 0.000 0.218 96 A C 2.558 180.135 177.584 -0.012 0.000 1.175 96 A CA 1.220 53.234 52.037 -0.039 0.000 0.628 96 A CB -0.696 18.281 19.000 -0.037 0.000 0.814 96 A HN 0.133 nan 8.150 nan 0.000 0.444 97 V N -0.066 119.840 119.914 -0.014 0.000 2.343 97 V HA -0.341 4.471 4.120 1.153 0.000 0.247 97 V C 2.657 178.836 176.094 0.142 0.000 1.051 97 V CA 2.366 64.711 62.300 0.075 0.000 1.036 97 V CB -0.932 30.922 31.823 0.050 0.000 0.654 97 V HN 0.667 nan 8.190 nan 0.000 0.451 98 Q N -0.285 119.532 119.800 0.027 0.000 2.084 98 Q HA -0.233 4.799 4.340 1.153 0.000 0.202 98 Q C 2.312 178.319 176.000 0.012 0.000 0.978 98 Q CA 1.633 57.425 55.803 -0.019 0.000 0.844 98 Q CB -0.216 28.462 28.738 -0.100 0.000 0.898 98 Q HN 0.583 nan 8.270 nan 0.000 0.426 99 K N 0.140 120.546 120.400 0.009 0.000 2.148 99 K HA -0.123 4.889 4.320 1.153 0.000 0.204 99 K C 1.909 178.547 176.600 0.063 0.000 1.050 99 K CA 0.650 56.945 56.287 0.014 0.000 0.942 99 K CB -0.070 32.422 32.500 -0.013 0.000 0.724 99 K HN 0.045 nan 8.250 nan 0.000 0.446 100 L N 1.014 122.299 121.223 0.103 0.000 2.056 100 L HA -0.132 4.900 4.340 1.153 0.000 0.207 100 L C 1.842 178.863 176.870 0.252 0.000 1.078 100 L CA 1.749 56.700 54.840 0.186 0.000 0.749 100 L CB -0.508 41.656 42.059 0.174 0.000 0.901 100 L HN 0.008 nan 8.230 nan 0.000 0.433 101 S N -0.440 115.395 115.700 0.225 0.000 2.383 101 S HA -0.257 4.905 4.470 1.153 0.000 0.229 101 S C 1.948 176.579 174.600 0.053 0.000 1.030 101 S CA 1.713 59.957 58.200 0.073 0.000 1.002 101 S CB -0.337 63.029 63.200 0.276 0.000 0.829 101 S HN 0.494 nan 8.310 nan 0.000 0.467 102 K N 0.604 121.036 120.400 0.053 0.000 2.062 102 K HA -0.186 4.825 4.320 1.153 0.000 0.205 102 K C 2.143 178.748 176.600 0.008 0.000 1.051 102 K CA 1.439 57.737 56.287 0.019 0.000 0.941 102 K CB -0.269 32.232 32.500 0.002 0.000 0.719 102 K HN 0.401 nan 8.250 nan 0.000 0.440 103 H N -0.450 118.574 119.070 -0.077 0.000 2.353 103 H HA -0.132 5.114 4.556 1.150 0.000 0.298 103 H C 0.992 176.153 175.328 -0.279 0.000 1.103 103 H CA 2.248 58.178 56.048 -0.196 0.000 1.293 103 H CB -0.167 29.431 29.762 -0.274 0.000 1.372 103 H HN 0.244 nan 8.280 nan 0.000 0.501 104 F N -0.271 119.655 119.950 -0.040 0.000 2.732 104 F HA 0.090 5.309 4.527 1.152 0.000 0.303 104 F C 0.968 176.694 175.800 -0.123 0.000 1.110 104 F CA 0.126 58.060 58.000 -0.109 0.000 1.355 104 F CB 0.007 38.981 39.000 -0.044 0.000 1.081 104 F HN 0.167 nan 8.300 nan 0.000 0.565 105 N N 1.069 119.782 118.700 0.022 0.000 2.714 105 N HA -0.200 5.232 4.740 1.153 0.000 0.252 105 N C -0.874 174.646 175.510 0.016 0.000 1.014 105 N CA 0.164 53.220 53.050 0.011 0.000 0.735 105 N CB -1.231 37.255 38.487 -0.003 0.000 0.924 105 N HN -0.008 nan 8.380 nan 0.000 0.540 106 V N 1.103 121.014 119.914 -0.005 0.000 2.415 106 V HA 0.059 4.871 4.120 1.153 0.000 0.267 106 V C 1.427 177.617 176.094 0.159 0.000 1.042 106 V CA 0.265 62.540 62.300 -0.041 0.000 1.000 106 V CB 1.159 32.805 31.823 -0.295 0.000 1.015 106 V HN 0.351 nan 8.190 nan 0.000 0.478 107 E N 2.424 122.700 120.200 0.126 0.000 2.447 107 E HA 0.115 5.157 4.350 1.153 0.000 0.204 107 E C 0.565 177.333 176.600 0.280 0.000 0.977 107 E CA 0.317 56.838 56.400 0.202 0.000 0.950 107 E CB 0.896 30.654 29.700 0.096 0.000 0.975 107 E HN 0.771 nan 8.360 nan 0.000 0.496 108 S N 0.572 116.349 115.700 0.129 0.000 2.588 108 S HA 0.639 5.801 4.470 1.153 0.000 0.275 108 S C -0.506 173.963 174.600 -0.218 0.000 1.130 108 S CA -1.108 57.129 58.200 0.062 0.000 0.855 108 S CB 1.613 64.836 63.200 0.038 0.000 1.116 108 S HN 0.219 nan 8.310 nan 0.000 0.472 109 I N -1.355 119.038 120.570 -0.294 0.000 2.693 109 I HA 0.740 5.602 4.170 1.153 0.000 0.303 109 I C -2.819 173.156 176.117 -0.236 0.000 1.025 109 I CA -2.921 58.125 61.300 -0.424 0.000 1.086 109 I CB 2.064 39.617 38.000 -0.744 0.000 1.268 109 I HN 0.399 nan 8.210 nan 0.000 0.440 110 P HA 0.293 nan 4.420 nan 0.000 0.278 110 P C -0.739 176.421 177.300 -0.234 0.000 1.238 110 P CA -0.002 62.970 63.100 -0.213 0.000 0.794 110 P CB 1.349 33.008 31.700 -0.070 0.000 0.955 111 T N 2.228 116.714 114.554 -0.113 0.000 2.909 111 T HA 0.519 5.561 4.350 1.153 0.000 0.299 111 T C -1.163 173.664 174.700 0.211 0.000 1.073 111 T CA -0.307 61.769 62.100 -0.040 0.000 0.999 111 T CB 1.083 69.891 68.868 -0.099 0.000 1.098 111 T HN 0.260 nan 8.240 nan 0.000 0.477 112 L N 3.732 125.027 121.223 0.119 0.000 2.441 112 L HA 0.693 5.724 4.340 1.153 0.000 0.270 112 L C -1.688 175.279 176.870 0.163 0.000 0.973 112 L CA -0.394 54.558 54.840 0.186 0.000 0.842 112 L CB 1.012 43.086 42.059 0.025 0.000 1.239 112 L HN 0.655 nan 8.230 nan 0.000 0.406 113 I N 4.099 124.805 120.570 0.227 0.000 2.436 113 I HA 0.590 5.452 4.170 1.153 0.000 0.289 113 I C 0.334 176.466 176.117 0.024 0.000 1.010 113 I CA -0.658 60.666 61.300 0.039 0.000 1.098 113 I CB 2.127 39.978 38.000 -0.248 0.000 1.266 113 I HN 0.742 nan 8.210 nan 0.000 0.434 114 G N 5.736 114.494 108.800 -0.069 0.000 2.372 114 G HA2 0.624 5.276 3.960 1.153 0.000 0.323 114 G HA3 0.624 5.276 3.960 1.153 0.000 0.323 114 G C -0.701 173.986 174.900 -0.355 0.000 1.152 114 G CA -0.414 44.412 45.100 -0.457 0.000 0.906 114 G HN 0.487 nan 8.290 nan 0.000 0.460 115 V N 0.036 119.724 119.914 -0.376 0.000 2.914 115 V HA 0.709 5.521 4.120 1.153 0.000 0.314 115 V C -0.766 175.244 176.094 -0.141 0.000 1.084 115 V CA -1.360 60.847 62.300 -0.155 0.000 0.963 115 V CB 2.126 33.931 31.823 -0.030 0.000 1.025 115 V HN 0.594 nan 8.190 nan 0.000 0.432 116 D N 2.259 122.646 120.400 -0.022 0.000 2.312 116 D HA 0.614 5.946 4.640 1.153 0.000 0.252 116 D C 1.041 177.378 176.300 0.062 0.000 1.150 116 D CA 0.528 54.524 54.000 -0.006 0.000 0.870 116 D CB 1.918 42.727 40.800 0.014 0.000 1.153 116 D HN 0.906 nan 8.370 nan 0.000 0.457 117 A N 3.937 126.782 122.820 0.042 0.000 1.902 117 A HA -0.175 4.837 4.320 1.153 0.000 0.217 117 A C 1.712 179.352 177.584 0.094 0.000 1.181 117 A CA 1.378 53.466 52.037 0.084 0.000 0.623 117 A CB -0.312 18.727 19.000 0.064 0.000 0.818 117 A HN 0.672 nan 8.150 nan 0.000 0.443 118 D N -0.175 120.264 120.400 0.067 0.000 2.103 118 D HA -0.096 5.236 4.640 1.153 0.000 0.199 118 D C 2.446 178.782 176.300 0.059 0.000 0.978 118 D CA 1.927 55.961 54.000 0.057 0.000 0.829 118 D CB -0.334 40.491 40.800 0.041 0.000 0.981 118 D HN 0.581 nan 8.370 nan 0.000 0.464 119 S N -1.193 114.546 115.700 0.065 0.000 2.486 119 S HA 0.236 5.398 4.470 1.153 0.000 0.220 119 S C 1.882 176.538 174.600 0.093 0.000 1.011 119 S CA 0.883 59.122 58.200 0.065 0.000 0.921 119 S CB 0.485 63.719 63.200 0.057 0.000 0.785 119 S HN 0.315 nan 8.310 nan 0.000 0.517 120 G N 1.330 110.223 108.800 0.155 0.000 2.184 120 G HA2 -0.227 4.425 3.960 1.153 0.000 0.264 120 G HA3 -0.227 4.425 3.960 1.153 0.000 0.264 120 G C -0.439 174.669 174.900 0.347 0.000 0.975 120 G CA 0.214 45.483 45.100 0.283 0.000 0.642 120 G HN 0.570 nan 8.290 nan 0.000 0.536 121 D N 0.355 120.880 120.400 0.207 0.000 2.443 121 D HA 0.368 5.700 4.640 1.153 0.000 0.239 121 D C 0.979 177.402 176.300 0.205 0.000 1.136 121 D CA -0.064 54.050 54.000 0.189 0.000 0.879 121 D CB 1.394 42.256 40.800 0.104 0.000 1.195 121 D HN 0.172 nan 8.370 nan 0.000 0.443 122 V N 3.105 123.162 119.914 0.239 0.000 2.521 122 V HA -0.015 4.797 4.120 1.153 0.000 0.286 122 V C 1.418 177.552 176.094 0.067 0.000 1.034 122 V CA -0.089 62.325 62.300 0.190 0.000 1.045 122 V CB 1.238 33.229 31.823 0.281 0.000 0.974 122 V HN 0.390 nan 8.190 nan 0.000 0.480 123 V N 3.290 123.192 119.914 -0.021 0.000 2.521 123 V HA 0.138 4.950 4.120 1.153 0.000 0.239 123 V C 0.896 176.957 176.094 -0.055 0.000 1.053 123 V CA 1.453 63.708 62.300 -0.076 0.000 1.073 123 V CB 0.666 32.379 31.823 -0.184 0.000 0.746 123 V HN 0.885 nan 8.190 nan 0.000 0.476 124 T N -0.712 113.812 114.554 -0.051 0.000 2.956 124 T HA 0.402 5.444 4.350 1.153 0.000 0.312 124 T C 0.318 175.017 174.700 -0.002 0.000 1.151 124 T CA 0.322 62.431 62.100 0.016 0.000 1.024 124 T CB 1.829 70.761 68.868 0.107 0.000 1.140 124 T HN 0.369 nan 8.240 nan 0.000 0.473 125 T N 1.239 115.790 114.554 -0.004 0.000 3.044 125 T HA 0.333 5.375 4.350 1.153 0.000 0.260 125 T C 0.918 175.594 174.700 -0.041 0.000 1.019 125 T CA -0.351 61.722 62.100 -0.045 0.000 0.921 125 T CB 0.033 68.888 68.868 -0.020 0.000 1.053 125 T HN 0.547 nan 8.240 nan 0.000 0.533 126 R N 0.368 120.849 120.500 -0.031 0.000 2.629 126 R HA 0.601 5.633 4.340 1.153 0.000 0.386 126 R C 1.890 178.091 176.300 -0.166 0.000 1.071 126 R CA 0.258 56.305 56.100 -0.088 0.000 1.104 126 R CB 0.216 30.472 30.300 -0.073 0.000 1.370 126 R HN 0.313 nan 8.270 nan 0.000 0.574 127 A N 1.223 123.967 122.820 -0.126 0.000 2.067 127 A HA -0.132 4.880 4.320 1.153 0.000 0.219 127 A C 2.016 179.333 177.584 -0.445 0.000 1.158 127 A CA 1.021 52.877 52.037 -0.303 0.000 0.661 127 A CB -0.235 18.731 19.000 -0.055 0.000 0.801 127 A HN 0.099 nan 8.150 nan 0.000 0.452 128 R N 0.507 120.802 120.500 -0.342 0.000 2.081 128 R HA -0.060 4.972 4.340 1.153 0.000 0.235 128 R C 2.037 178.073 176.300 -0.439 0.000 1.131 128 R CA 1.905 57.688 56.100 -0.529 0.000 0.960 128 R CB -0.931 28.954 30.300 -0.692 0.000 0.856 128 R HN 0.407 nan 8.270 nan 0.000 0.436 129 A N -0.067 122.539 122.820 -0.356 0.000 1.898 129 A HA -0.091 4.921 4.320 1.153 0.000 0.214 129 A C 2.200 179.581 177.584 -0.338 0.000 1.183 129 A CA 1.868 53.735 52.037 -0.283 0.000 0.622 129 A CB -0.791 18.081 19.000 -0.213 0.000 0.824 129 A HN 0.603 nan 8.150 nan 0.000 0.444 130 T N -1.984 112.263 114.554 -0.512 0.000 2.942 130 T HA -0.062 4.980 4.350 1.153 0.000 0.265 130 T C 1.763 175.889 174.700 -0.958 0.000 1.062 130 T CA 1.262 62.925 62.100 -0.729 0.000 1.139 130 T CB -0.423 67.861 68.868 -0.974 0.000 0.883 130 T HN 0.179 nan 8.240 nan 0.000 0.468 131 L N 2.902 123.459 121.223 -1.110 0.000 2.046 131 L HA 0.033 5.065 4.340 1.153 0.000 0.208 131 L C 2.677 179.330 176.870 -0.361 0.000 1.077 131 L CA 1.812 56.094 54.840 -0.929 0.000 0.747 131 L CB -0.992 40.595 42.059 -0.787 0.000 0.896 131 L HN 0.361 nan 8.230 nan 0.000 0.432 132 V N -3.035 116.758 119.914 -0.201 0.000 2.720 132 V HA -0.180 4.631 4.120 1.153 0.000 0.256 132 V C 2.141 178.197 176.094 -0.064 0.000 1.082 132 V CA 1.750 64.011 62.300 -0.065 0.000 1.101 132 V CB -1.030 30.804 31.823 0.018 0.000 0.693 132 V HN 0.488 nan 8.190 nan 0.000 0.479 133 K N 0.292 120.625 120.400 -0.112 0.000 2.393 133 K HA 0.129 5.141 4.320 1.153 0.000 0.193 133 K C 0.286 176.884 176.600 -0.003 0.000 1.026 133 K CA 0.770 57.023 56.287 -0.055 0.000 1.064 133 K CB 0.202 32.658 32.500 -0.073 0.000 0.833 133 K HN 0.555 nan 8.250 nan 0.000 0.521 134 D N 0.548 120.948 120.400 -0.001 0.000 2.772 134 D HA 0.102 5.434 4.640 1.153 0.000 0.326 134 D C -1.934 174.522 176.300 0.260 0.000 1.207 134 D CA -1.923 52.173 54.000 0.161 0.000 0.777 134 D CB 0.971 41.951 40.800 0.301 0.000 1.169 134 D HN -0.153 nan 8.370 nan 0.000 0.506 135 P HA -0.094 nan 4.420 nan 0.000 0.220 135 P C 0.731 178.380 177.300 0.583 0.000 1.148 135 P CA 0.802 64.117 63.100 0.358 0.000 0.803 135 P CB 0.532 32.367 31.700 0.225 0.000 0.782 136 E N -0.768 119.690 120.200 0.430 0.000 2.479 136 E HA 0.160 5.201 4.350 1.153 0.000 0.193 136 E C 1.332 178.040 176.600 0.180 0.000 1.049 136 E CA 0.241 56.884 56.400 0.406 0.000 0.870 136 E CB -0.824 29.029 29.700 0.255 0.000 0.944 136 E HN 0.247 nan 8.360 nan 0.000 0.492 137 G N 2.092 111.148 108.800 0.427 0.000 2.249 137 G HA2 -0.362 4.290 3.960 1.153 0.000 0.273 137 G HA3 -0.362 4.290 3.960 1.153 0.000 0.273 137 G C 0.730 175.654 174.900 0.040 0.000 1.036 137 G CA 0.793 46.077 45.100 0.306 0.000 0.824 137 G HN 0.370 nan 8.290 nan 0.000 0.504 138 E N -1.112 119.159 120.200 0.118 0.000 2.204 138 E HA -0.063 4.979 4.350 1.153 0.000 0.194 138 E C 2.110 178.744 176.600 0.056 0.000 0.989 138 E CA 1.231 57.666 56.400 0.059 0.000 0.824 138 E CB 0.031 29.780 29.700 0.081 0.000 0.756 138 E HN 0.619 nan 8.360 nan 0.000 0.477 139 Q N -0.582 119.288 119.800 0.117 0.000 2.179 139 Q HA 0.162 5.194 4.340 1.153 0.000 0.213 139 Q C -0.467 175.332 176.000 -0.335 0.000 0.833 139 Q CA -0.298 55.529 55.803 0.040 0.000 0.990 139 Q CB 0.211 29.081 28.738 0.221 0.000 1.132 139 Q HN 0.164 nan 8.270 nan 0.000 0.493 140 F N 3.144 122.632 119.950 -0.771 0.000 2.602 140 F HA 0.094 5.309 4.527 1.146 0.000 0.367 140 F C -1.399 174.021 175.800 -0.633 0.000 1.126 140 F CA -1.228 56.000 58.000 -1.287 0.000 1.321 140 F CB 0.913 39.382 39.000 -0.885 0.000 1.094 140 F HN 0.056 nan 8.300 nan 0.000 0.594 141 P HA 0.041 nan 4.420 nan 0.000 0.249 141 P C -1.061 175.824 177.300 -0.692 0.000 1.583 141 P CA 0.095 62.166 63.100 -1.714 0.000 0.988 141 P CB -0.177 30.635 31.700 -1.479 0.000 1.530 142 W N -0.259 120.917 121.300 -0.207 0.000 5.158 142 W HA -0.196 5.150 4.660 1.144 0.000 0.393 142 W C -0.348 176.103 176.519 -0.113 0.000 1.508 142 W CA -0.160 57.113 57.345 -0.120 0.000 0.901 142 W CB -2.733 26.662 29.460 -0.108 0.000 2.676 142 W HN 0.206 nan 8.180 nan 0.000 1.392 143 K N 1.047 121.446 120.400 -0.001 0.000 2.489 143 K HA 0.041 5.053 4.320 1.153 0.000 0.278 143 K C 0.689 177.304 176.600 0.024 0.000 1.000 143 K CA -0.081 56.195 56.287 -0.017 0.000 1.012 143 K CB 0.524 32.996 32.500 -0.047 0.000 0.903 143 K HN -0.148 nan 8.250 nan 0.000 0.485 144 D N 1.188 121.601 120.400 0.021 0.000 2.400 144 D HA 0.064 5.396 4.640 1.153 0.000 0.238 144 D C 0.418 176.730 176.300 0.021 0.000 1.157 144 D CA 0.165 54.181 54.000 0.026 0.000 0.889 144 D CB 0.639 41.457 40.800 0.030 0.000 1.199 144 D HN 0.552 nan 8.370 nan 0.000 0.436 145 A N 0.000 122.832 122.820 0.021 0.000 2.254 145 A HA 0.000 5.012 4.320 1.153 0.000 0.244 145 A CA 0.000 52.047 52.037 0.017 0.000 0.836 145 A CB 0.000 19.009 19.000 0.015 0.000 0.831 145 A HN 0.000 nan 8.150 nan 0.000 0.486