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 2x20_1_M DATA FIRST_RESID 0 DATA SEQUENCE ADEIGDAAKK LGDASYAFAK EVDWNNGIFL QAPGKLQPLE ALKAIDKMIV DATA SEQUENCE MGAAADPKLL KAAAEAHHKA IGSVSGPNGV TSRADWDSVN AALGRVIASV DATA SEQUENCE PENMVMDVYD SVSKITDPKV PAYMKSLVNG ADAEKAYEGF LAFKDVVKKS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.580 177.584 -0.007 0.000 1.274 0 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 0 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 1 D N -0.427 119.969 120.400 -0.007 0.000 2.677 1 D HA 0.479 5.153 4.640 0.056 0.000 0.298 1 D C 0.231 176.521 176.300 -0.016 0.000 1.250 1 D CA -0.424 53.567 54.000 -0.015 0.000 0.888 1 D CB 0.245 41.034 40.800 -0.019 0.000 1.397 1 D HN 0.145 nan 8.370 nan 0.000 0.461 2 E N -0.060 120.121 120.200 -0.031 0.000 2.106 2 E HA 0.016 4.400 4.350 0.056 0.000 0.192 2 E C 1.941 178.514 176.600 -0.045 0.000 0.984 2 E CA 0.635 57.011 56.400 -0.039 0.000 0.806 2 E CB -0.195 29.470 29.700 -0.059 0.000 0.750 2 E HN 0.535 nan 8.360 nan 0.000 0.458 3 I N 0.686 121.217 120.570 -0.064 0.000 2.264 3 I HA -0.222 3.981 4.170 0.056 0.000 0.248 3 I C 2.397 178.564 176.117 0.084 0.000 1.111 3 I CA 1.371 62.633 61.300 -0.063 0.000 1.382 3 I CB -0.446 37.495 38.000 -0.099 0.000 1.060 3 I HN 0.119 nan 8.210 nan 0.000 0.418 4 G N 0.252 109.083 108.800 0.052 0.000 2.418 4 G HA2 -0.239 3.755 3.960 0.056 0.000 0.217 4 G HA3 -0.239 3.755 3.960 0.056 0.000 0.217 4 G C 1.256 176.193 174.900 0.062 0.000 1.158 4 G CA 0.886 46.021 45.100 0.058 0.000 0.771 4 G HN 0.272 nan 8.290 nan 0.000 0.545 5 D N 0.986 121.411 120.400 0.042 0.000 2.117 5 D HA -0.025 4.648 4.640 0.056 0.000 0.197 5 D C 2.796 179.140 176.300 0.073 0.000 0.987 5 D CA 1.251 55.274 54.000 0.039 0.000 0.829 5 D CB -0.433 40.377 40.800 0.017 0.000 0.961 5 D HN 0.302 nan 8.370 nan 0.000 0.460 6 A N 0.802 123.686 122.820 0.105 0.000 1.930 6 A HA 0.018 4.372 4.320 0.056 0.000 0.217 6 A C 2.276 180.064 177.584 0.340 0.000 1.175 6 A CA 1.891 54.045 52.037 0.194 0.000 0.627 6 A CB -0.605 18.459 19.000 0.106 0.000 0.815 6 A HN 0.221 nan 8.150 nan 0.000 0.443 7 A N -0.211 122.812 122.820 0.338 0.000 1.972 7 A HA -0.155 4.199 4.320 0.056 0.000 0.219 7 A C 2.155 179.744 177.584 0.007 0.000 1.169 7 A CA 1.925 54.006 52.037 0.072 0.000 0.635 7 A CB -0.369 18.651 19.000 0.032 0.000 0.810 7 A HN 0.367 nan 8.150 nan 0.000 0.446 8 K N 0.501 120.929 120.400 0.047 0.000 2.025 8 K HA -0.123 4.231 4.320 0.056 0.000 0.207 8 K C 1.818 178.450 176.600 0.053 0.000 1.049 8 K CA 1.793 58.102 56.287 0.036 0.000 0.933 8 K CB -0.325 32.192 32.500 0.028 0.000 0.714 8 K HN 0.530 nan 8.250 nan 0.000 0.438 9 K N 0.639 121.079 120.400 0.067 0.000 2.097 9 K HA -0.152 4.201 4.320 0.056 0.000 0.206 9 K C 2.126 178.775 176.600 0.082 0.000 1.049 9 K CA 1.046 57.376 56.287 0.071 0.000 0.933 9 K CB -0.234 32.310 32.500 0.072 0.000 0.717 9 K HN 0.047 nan 8.250 nan 0.000 0.442 10 L N 1.028 122.294 121.223 0.072 0.000 2.083 10 L HA -0.086 4.288 4.340 0.056 0.000 0.209 10 L C 2.090 179.044 176.870 0.140 0.000 1.083 10 L CA 1.984 56.850 54.840 0.044 0.000 0.752 10 L CB -0.955 40.989 42.059 -0.191 0.000 0.899 10 L HN 0.171 nan 8.230 nan 0.000 0.433 11 G N -1.178 107.713 108.800 0.151 0.000 2.418 11 G HA2 -0.267 3.727 3.960 0.056 0.000 0.217 11 G HA3 -0.267 3.727 3.960 0.056 0.000 0.217 11 G C 1.253 176.293 174.900 0.232 0.000 1.158 11 G CA 0.797 46.076 45.100 0.299 0.000 0.771 11 G HN 0.426 nan 8.290 nan 0.000 0.545 12 D N 1.087 121.571 120.400 0.141 0.000 2.133 12 D HA -0.086 4.587 4.640 0.056 0.000 0.195 12 D C 2.714 179.093 176.300 0.131 0.000 0.997 12 D CA 1.416 55.485 54.000 0.115 0.000 0.840 12 D CB -0.376 40.471 40.800 0.078 0.000 0.947 12 D HN 0.345 nan 8.370 nan 0.000 0.452 13 A N 0.070 122.974 122.820 0.139 0.000 2.016 13 A HA -0.010 4.344 4.320 0.056 0.000 0.217 13 A C 2.119 179.804 177.584 0.168 0.000 1.162 13 A CA 1.634 53.748 52.037 0.129 0.000 0.662 13 A CB 0.015 19.081 19.000 0.110 0.000 0.812 13 A HN 0.292 nan 8.150 nan 0.000 0.450 14 S N -3.358 112.494 115.700 0.254 0.000 2.589 14 S HA 0.079 4.583 4.470 0.056 0.000 0.235 14 S C 1.515 176.281 174.600 0.276 0.000 1.051 14 S CA 0.277 58.682 58.200 0.343 0.000 0.978 14 S CB -0.642 62.874 63.200 0.527 0.000 0.929 14 S HN 0.391 nan 8.310 nan 0.000 0.523 15 Y N 2.958 123.271 120.300 0.021 0.000 2.352 15 Y HA 0.254 4.837 4.550 0.056 0.000 0.292 15 Y C 2.429 178.206 175.900 -0.205 0.000 1.136 15 Y CA 0.572 58.493 58.100 -0.298 0.000 1.227 15 Y CB -0.632 37.701 38.460 -0.213 0.000 0.991 15 Y HN 0.405 nan 8.280 nan 0.000 0.545 16 A N -0.192 122.591 122.820 -0.061 0.000 1.898 16 A HA -0.205 4.149 4.320 0.056 0.000 0.216 16 A C 2.145 179.654 177.584 -0.126 0.000 1.181 16 A CA 1.477 53.446 52.037 -0.114 0.000 0.620 16 A CB -1.489 17.515 19.000 0.007 0.000 0.819 16 A HN 0.606 nan 8.150 nan 0.000 0.442 17 F N 1.299 121.151 119.950 -0.162 0.000 2.095 17 F HA -0.131 4.429 4.527 0.054 0.000 0.298 17 F C 2.434 178.100 175.800 -0.223 0.000 1.104 17 F CA 1.383 59.299 58.000 -0.140 0.000 1.232 17 F CB -0.519 38.461 39.000 -0.034 0.000 0.987 17 F HN 0.244 nan 8.300 nan 0.000 0.475 18 A N 0.628 123.138 122.820 -0.517 0.000 1.908 18 A HA -0.230 4.124 4.320 0.056 0.000 0.218 18 A C 2.251 179.553 177.584 -0.471 0.000 1.181 18 A CA 1.968 53.587 52.037 -0.697 0.000 0.627 18 A CB -0.779 17.325 19.000 -1.494 0.000 0.818 18 A HN 0.508 nan 8.150 nan 0.000 0.445 19 K N -0.453 119.558 120.400 -0.648 0.000 2.280 19 K HA -0.137 4.217 4.320 0.056 0.000 0.202 19 K C 1.655 178.079 176.600 -0.294 0.000 1.047 19 K CA 1.497 57.511 56.287 -0.456 0.000 0.942 19 K CB -0.108 32.088 32.500 -0.506 0.000 0.739 19 K HN 0.651 nan 8.250 nan 0.000 0.457 20 E N 0.448 120.438 120.200 -0.351 0.000 2.318 20 E HA -0.004 4.379 4.350 0.056 0.000 0.193 20 E C 0.051 176.418 176.600 -0.389 0.000 0.998 20 E CA -0.030 56.189 56.400 -0.300 0.000 0.859 20 E CB 0.420 29.972 29.700 -0.247 0.000 0.812 20 E HN -0.067 nan 8.360 nan 0.000 0.492 21 V N 2.660 122.204 119.914 -0.616 0.000 2.655 21 V HA -0.054 4.100 4.120 0.056 0.000 0.300 21 V C 0.189 175.869 176.094 -0.690 0.000 1.044 21 V CA 0.021 61.817 62.300 -0.840 0.000 1.095 21 V CB 0.785 31.672 31.823 -1.560 0.000 0.952 21 V HN 0.100 nan 8.190 nan 0.000 0.485 22 D N 3.949 124.084 120.400 -0.440 0.000 2.453 22 D HA 0.125 4.799 4.640 0.056 0.000 0.223 22 D C 0.506 176.754 176.300 -0.086 0.000 1.183 22 D CA -0.327 53.554 54.000 -0.199 0.000 0.933 22 D CB 0.250 40.987 40.800 -0.104 0.000 1.038 22 D HN 0.532 nan 8.370 nan 0.000 0.513 23 W N 2.066 123.408 121.300 0.071 0.000 2.525 23 W HA 0.000 4.686 4.660 0.043 0.000 0.259 23 W C 1.475 178.111 176.519 0.195 0.000 1.253 23 W CA -0.198 57.213 57.345 0.109 0.000 1.262 23 W CB -0.081 29.377 29.460 -0.003 0.000 1.122 23 W HN 0.344 nan 8.180 nan 0.000 0.607 24 N N 0.629 119.506 118.700 0.295 0.000 2.398 24 N HA -0.063 4.711 4.740 0.056 0.000 0.188 24 N C 0.182 175.773 175.510 0.135 0.000 1.122 24 N CA 0.370 53.541 53.050 0.202 0.000 0.866 24 N CB -0.418 38.146 38.487 0.128 0.000 0.970 24 N HN 0.088 nan 8.380 nan 0.000 0.462 25 N N 0.985 119.756 118.700 0.118 0.000 2.483 25 N HA 0.010 4.784 4.740 0.056 0.000 0.264 25 N C 1.279 176.721 175.510 -0.115 0.000 1.197 25 N CA 0.164 53.166 53.050 -0.080 0.000 0.927 25 N CB 0.982 39.308 38.487 -0.268 0.000 1.065 25 N HN 0.111 nan 8.380 nan 0.000 0.461 26 G N 3.785 112.526 108.800 -0.099 0.000 2.509 26 G HA2 -0.186 3.807 3.960 0.056 0.000 0.218 26 G HA3 -0.186 3.807 3.960 0.056 0.000 0.218 26 G C 1.505 176.316 174.900 -0.148 0.000 1.124 26 G CA 0.120 45.180 45.100 -0.066 0.000 0.776 26 G HN 0.762 nan 8.290 nan 0.000 0.547 27 I N -0.074 120.296 120.570 -0.333 0.000 2.315 27 I HA -0.219 3.984 4.170 0.056 0.000 0.251 27 I C 1.940 177.883 176.117 -0.290 0.000 1.125 27 I CA 1.090 62.177 61.300 -0.356 0.000 1.392 27 I CB -0.028 37.713 38.000 -0.432 0.000 1.065 27 I HN 0.180 nan 8.210 nan 0.000 0.424 28 F N -0.326 119.647 119.950 0.038 0.000 2.408 28 F HA -0.151 4.391 4.527 0.024 0.000 0.300 28 F C 1.883 177.714 175.800 0.051 0.000 1.090 28 F CA 0.612 58.642 58.000 0.049 0.000 1.427 28 F CB -0.765 38.276 39.000 0.068 0.000 1.070 28 F HN 0.116 nan 8.300 nan 0.000 0.549 29 L N -0.341 120.969 121.223 0.145 0.000 2.509 29 L HA 0.091 4.465 4.340 0.056 0.000 0.222 29 L C 0.990 177.897 176.870 0.063 0.000 1.123 29 L CA 0.727 55.629 54.840 0.102 0.000 0.856 29 L CB -0.539 41.565 42.059 0.075 0.000 0.985 29 L HN 0.044 nan 8.230 nan 0.000 0.456 30 Q N 0.117 119.941 119.800 0.040 0.000 2.354 30 Q HA 0.441 4.814 4.340 0.056 0.000 0.244 30 Q C 0.288 176.313 176.000 0.041 0.000 0.969 30 Q CA -0.051 55.765 55.803 0.022 0.000 0.885 30 Q CB 0.833 29.566 28.738 -0.009 0.000 1.241 30 Q HN 0.363 nan 8.270 nan 0.000 0.461 31 A N 3.289 126.125 122.820 0.026 0.000 2.498 31 A HA 0.194 4.548 4.320 0.056 0.000 0.239 31 A C -1.903 175.698 177.584 0.028 0.000 1.068 31 A CA -1.017 51.038 52.037 0.029 0.000 0.766 31 A CB -0.256 18.753 19.000 0.015 0.000 1.003 31 A HN 0.521 nan 8.150 nan 0.000 0.497 32 P HA 0.365 nan 4.420 nan 0.000 0.225 32 P C 0.505 177.815 177.300 0.016 0.000 1.813 32 P CA 1.158 64.282 63.100 0.041 0.000 1.013 32 P CB -0.337 31.399 31.700 0.059 0.000 1.961 33 G N 1.890 110.690 108.800 -0.001 0.000 2.295 33 G HA2 -0.120 3.873 3.960 0.056 0.000 0.195 33 G HA3 -0.120 3.873 3.960 0.056 0.000 0.195 33 G C -1.188 173.703 174.900 -0.015 0.000 1.269 33 G CA -0.872 44.219 45.100 -0.014 0.000 1.170 33 G HN 0.244 nan 8.290 nan 0.000 0.511 34 K N 0.716 121.108 120.400 -0.015 0.000 2.368 34 K HA 0.375 4.729 4.320 0.056 0.000 0.282 34 K C 0.246 176.843 176.600 -0.006 0.000 1.035 34 K CA -0.680 55.599 56.287 -0.013 0.000 0.973 34 K CB 1.306 33.798 32.500 -0.013 0.000 0.957 34 K HN 0.486 nan 8.250 nan 0.000 0.474 35 L N 3.616 124.836 121.223 -0.005 0.000 2.477 35 L HA -0.018 4.356 4.340 0.056 0.000 0.272 35 L C -0.302 176.567 176.870 -0.001 0.000 1.157 35 L CA 0.816 55.656 54.840 0.000 0.000 0.889 35 L CB -0.303 41.757 42.059 0.001 0.000 1.158 35 L HN 0.554 nan 8.230 nan 0.000 0.473 36 Q N 7.356 127.157 119.800 0.001 0.000 2.891 36 Q HA 0.285 4.658 4.340 0.056 0.000 0.242 36 Q C -1.715 174.287 176.000 0.003 0.000 0.959 36 Q CA -1.386 54.417 55.803 0.000 0.000 0.707 36 Q CB 1.487 30.224 28.738 -0.002 0.000 1.283 36 Q HN 0.476 nan 8.270 nan 0.000 0.480 37 P HA -0.180 nan 4.420 nan 0.000 0.217 37 P C 0.976 178.279 177.300 0.006 0.000 1.150 37 P CA 1.073 64.177 63.100 0.006 0.000 0.832 37 P CB 0.419 32.122 31.700 0.005 0.000 0.787 38 L N -0.491 120.734 121.223 0.004 0.000 2.056 38 L HA -0.138 4.236 4.340 0.056 0.000 0.207 38 L C 2.547 179.420 176.870 0.004 0.000 1.078 38 L CA 1.589 56.431 54.840 0.004 0.000 0.749 38 L CB -1.115 40.946 42.059 0.003 0.000 0.901 38 L HN -0.072 nan 8.230 nan 0.000 0.433 39 E N 0.426 120.628 120.200 0.003 0.000 2.106 39 E HA -0.139 4.245 4.350 0.056 0.000 0.192 39 E C 2.308 178.911 176.600 0.005 0.000 0.984 39 E CA 1.217 57.618 56.400 0.002 0.000 0.806 39 E CB -0.234 29.465 29.700 -0.001 0.000 0.750 39 E HN 0.430 nan 8.360 nan 0.000 0.458 40 A N 0.607 123.431 122.820 0.006 0.000 1.933 40 A HA -0.143 4.211 4.320 0.056 0.000 0.218 40 A C 2.108 179.699 177.584 0.012 0.000 1.175 40 A CA 1.040 53.083 52.037 0.010 0.000 0.628 40 A CB -0.546 18.461 19.000 0.012 0.000 0.814 40 A HN 0.272 nan 8.150 nan 0.000 0.444 41 L N -0.217 121.013 121.223 0.011 0.000 2.131 41 L HA -0.118 4.256 4.340 0.056 0.000 0.210 41 L C 2.153 179.030 176.870 0.012 0.000 1.092 41 L CA 2.031 56.878 54.840 0.011 0.000 0.759 41 L CB -0.409 41.656 42.059 0.009 0.000 0.903 41 L HN 0.327 nan 8.230 nan 0.000 0.435 42 K N -0.865 119.541 120.400 0.011 0.000 2.097 42 K HA -0.063 4.291 4.320 0.056 0.000 0.205 42 K C 2.078 178.687 176.600 0.015 0.000 1.050 42 K CA 1.149 57.443 56.287 0.012 0.000 0.938 42 K CB -0.282 32.224 32.500 0.009 0.000 0.718 42 K HN 0.460 nan 8.250 nan 0.000 0.442 43 A N 1.591 124.420 122.820 0.015 0.000 1.873 43 A HA -0.144 4.210 4.320 0.056 0.000 0.215 43 A C 2.016 179.615 177.584 0.024 0.000 1.186 43 A CA 1.173 53.222 52.037 0.020 0.000 0.616 43 A CB -0.398 18.612 19.000 0.016 0.000 0.823 43 A HN 0.084 nan 8.150 nan 0.000 0.442 44 I N 0.633 121.216 120.570 0.022 0.000 2.286 44 I HA -0.196 4.007 4.170 0.056 0.000 0.248 44 I C 2.103 178.233 176.117 0.021 0.000 1.115 44 I CA 1.905 63.218 61.300 0.022 0.000 1.392 44 I CB -1.439 36.573 38.000 0.019 0.000 1.065 44 I HN 0.376 nan 8.210 nan 0.000 0.418 45 D N 1.070 121.481 120.400 0.018 0.000 2.117 45 D HA -0.193 4.481 4.640 0.056 0.000 0.197 45 D C 2.079 178.392 176.300 0.021 0.000 0.987 45 D CA 1.278 55.288 54.000 0.017 0.000 0.829 45 D CB 0.162 40.971 40.800 0.015 0.000 0.961 45 D HN 0.012 nan 8.370 nan 0.000 0.460 46 K N -0.124 120.291 120.400 0.025 0.000 2.103 46 K HA -0.105 4.248 4.320 0.056 0.000 0.207 46 K C 2.280 178.900 176.600 0.034 0.000 1.048 46 K CA 0.865 57.171 56.287 0.031 0.000 0.930 46 K CB -0.487 32.036 32.500 0.038 0.000 0.716 46 K HN 0.383 nan 8.250 nan 0.000 0.444 47 M N 0.056 119.676 119.600 0.034 0.000 2.132 47 M HA -0.102 4.412 4.480 0.056 0.000 0.263 47 M C 2.254 178.570 176.300 0.025 0.000 1.065 47 M CA 1.410 56.730 55.300 0.033 0.000 1.122 47 M CB -0.406 32.214 32.600 0.034 0.000 1.365 47 M HN -0.007 nan 8.290 nan 0.000 0.411 48 I N -0.407 120.175 120.570 0.021 0.000 2.208 48 I HA -0.268 3.936 4.170 0.056 0.000 0.245 48 I C 2.335 178.462 176.117 0.016 0.000 1.097 48 I CA 1.083 62.393 61.300 0.016 0.000 1.363 48 I CB -0.449 37.559 38.000 0.013 0.000 1.051 48 I HN 0.072 nan 8.210 nan 0.000 0.413 49 V N 0.484 120.409 119.914 0.018 0.000 2.287 49 V HA -0.366 3.788 4.120 0.056 0.000 0.248 49 V C 2.429 178.534 176.094 0.018 0.000 1.053 49 V CA 2.366 64.676 62.300 0.017 0.000 1.027 49 V CB -0.515 31.319 31.823 0.019 0.000 0.646 49 V HN 0.488 nan 8.190 nan 0.000 0.447 50 M N 0.378 119.992 119.600 0.023 0.000 2.117 50 M HA -0.082 4.432 4.480 0.056 0.000 0.262 50 M C 2.030 178.343 176.300 0.020 0.000 1.065 50 M CA 2.241 57.556 55.300 0.025 0.000 1.114 50 M CB -0.568 32.052 32.600 0.034 0.000 1.361 50 M HN 0.374 nan 8.290 nan 0.000 0.408 51 G N -0.486 108.325 108.800 0.019 0.000 2.422 51 G HA2 -0.156 3.838 3.960 0.056 0.000 0.218 51 G HA3 -0.156 3.838 3.960 0.056 0.000 0.218 51 G C 1.461 176.367 174.900 0.011 0.000 1.146 51 G CA 0.845 45.953 45.100 0.014 0.000 0.769 51 G HN 0.629 nan 8.290 nan 0.000 0.547 52 A N 0.812 123.638 122.820 0.011 0.000 2.014 52 A HA 0.431 4.785 4.320 0.056 0.000 0.218 52 A C 2.651 180.240 177.584 0.008 0.000 1.163 52 A CA 1.827 53.869 52.037 0.008 0.000 0.652 52 A CB -0.409 18.596 19.000 0.008 0.000 0.808 52 A HN 0.678 nan 8.150 nan 0.000 0.449 53 A N -0.386 122.440 122.820 0.010 0.000 2.067 53 A HA 0.542 4.895 4.320 0.056 0.000 0.217 53 A C 1.462 179.051 177.584 0.008 0.000 1.156 53 A CA 0.798 52.840 52.037 0.009 0.000 0.683 53 A CB -0.727 18.279 19.000 0.011 0.000 0.808 53 A HN 0.898 nan 8.150 nan 0.000 0.455 54 A N 0.437 123.263 122.820 0.010 0.000 2.386 54 A HA 0.374 4.727 4.320 0.056 0.000 0.248 54 A C 0.089 177.678 177.584 0.007 0.000 1.082 54 A CA -0.193 51.850 52.037 0.010 0.000 0.789 54 A CB 0.046 19.055 19.000 0.014 0.000 1.025 54 A HN 0.365 nan 8.150 nan 0.000 0.490 55 D N 1.461 121.865 120.400 0.006 0.000 2.417 55 D HA 0.144 4.817 4.640 0.056 0.000 0.250 55 D C -1.674 174.630 176.300 0.007 0.000 1.166 55 D CA -1.414 52.589 54.000 0.005 0.000 0.881 55 D CB 1.105 41.907 40.800 0.003 0.000 1.164 55 D HN 0.097 nan 8.370 nan 0.000 0.467 56 P HA -0.078 nan 4.420 nan 0.000 0.217 56 P C 1.019 178.323 177.300 0.007 0.000 1.151 56 P CA 1.249 64.353 63.100 0.006 0.000 0.828 56 P CB 0.290 31.992 31.700 0.004 0.000 0.788 57 K N -0.453 119.951 120.400 0.006 0.000 2.097 57 K HA -0.056 4.298 4.320 0.056 0.000 0.206 57 K C 2.002 178.609 176.600 0.012 0.000 1.049 57 K CA 1.114 57.406 56.287 0.008 0.000 0.933 57 K CB -0.654 31.849 32.500 0.005 0.000 0.717 57 K HN 0.200 nan 8.250 nan 0.000 0.442 58 L N 0.763 121.993 121.223 0.012 0.000 2.156 58 L HA -0.105 4.269 4.340 0.056 0.000 0.208 58 L C 2.257 179.142 176.870 0.025 0.000 1.095 58 L CA 0.700 55.550 54.840 0.017 0.000 0.770 58 L CB -0.342 41.726 42.059 0.015 0.000 0.914 58 L HN 0.138 nan 8.230 nan 0.000 0.439 59 L N -0.087 121.148 121.223 0.021 0.000 2.093 59 L HA -0.198 4.175 4.340 0.056 0.000 0.208 59 L C 2.720 179.605 176.870 0.025 0.000 1.085 59 L CA 1.181 56.034 54.840 0.022 0.000 0.755 59 L CB -0.429 41.638 42.059 0.012 0.000 0.904 59 L HN 0.246 nan 8.230 nan 0.000 0.435 60 K N 0.529 120.941 120.400 0.020 0.000 2.032 60 K HA -0.219 4.135 4.320 0.056 0.000 0.209 60 K C 2.102 178.722 176.600 0.033 0.000 1.048 60 K CA 1.560 57.859 56.287 0.021 0.000 0.927 60 K CB -0.101 32.408 32.500 0.014 0.000 0.712 60 K HN 0.274 nan 8.250 nan 0.000 0.441 61 A N 0.772 123.611 122.820 0.032 0.000 1.969 61 A HA -0.055 4.298 4.320 0.056 0.000 0.218 61 A C 2.239 179.858 177.584 0.058 0.000 1.169 61 A CA 1.708 53.767 52.037 0.037 0.000 0.635 61 A CB -0.583 18.432 19.000 0.025 0.000 0.810 61 A HN 0.489 nan 8.150 nan 0.000 0.445 62 A N -0.239 122.625 122.820 0.073 0.000 1.968 62 A HA 0.257 4.611 4.320 0.056 0.000 0.217 62 A C 2.441 180.163 177.584 0.230 0.000 1.169 62 A CA 1.726 53.842 52.037 0.132 0.000 0.638 62 A CB -0.807 18.264 19.000 0.119 0.000 0.812 62 A HN 0.926 nan 8.150 nan 0.000 0.446 63 A N -0.069 122.828 122.820 0.128 0.000 1.873 63 A HA -0.115 4.239 4.320 0.056 0.000 0.215 63 A C 1.971 179.649 177.584 0.156 0.000 1.186 63 A CA 2.041 54.147 52.037 0.114 0.000 0.616 63 A CB -0.458 18.563 19.000 0.036 0.000 0.823 63 A HN 0.495 nan 8.150 nan 0.000 0.442 64 E N 0.550 120.819 120.200 0.115 0.000 2.153 64 E HA -0.060 4.323 4.350 0.056 0.000 0.194 64 E C 1.903 178.572 176.600 0.114 0.000 0.988 64 E CA 1.537 58.013 56.400 0.126 0.000 0.811 64 E CB -0.494 29.256 29.700 0.084 0.000 0.746 64 E HN 0.454 nan 8.360 nan 0.000 0.466 65 A N -0.370 122.494 122.820 0.073 0.000 1.933 65 A HA -0.189 4.164 4.320 0.056 0.000 0.218 65 A C 1.888 179.430 177.584 -0.070 0.000 1.175 65 A CA 1.842 53.868 52.037 -0.018 0.000 0.628 65 A CB -0.890 18.065 19.000 -0.074 0.000 0.814 65 A HN 0.431 nan 8.150 nan 0.000 0.444 66 H N -2.097 116.976 119.070 0.005 0.000 2.357 66 H HA -0.101 4.490 4.556 0.059 0.000 0.301 66 H C 2.060 177.407 175.328 0.032 0.000 1.082 66 H CA 1.811 57.859 56.048 0.000 0.000 1.342 66 H CB -0.298 29.466 29.762 0.004 0.000 1.389 66 H HN 0.786 nan 8.280 nan 0.000 0.511 67 H N 1.111 120.239 119.070 0.097 0.000 2.352 67 H HA -0.120 4.468 4.556 0.054 0.000 0.299 67 H C 2.251 177.590 175.328 0.018 0.000 1.097 67 H CA 2.073 58.149 56.048 0.047 0.000 1.311 67 H CB 0.042 29.825 29.762 0.035 0.000 1.377 67 H HN 0.251 nan 8.280 nan 0.000 0.504 68 K N -0.140 120.151 120.400 -0.182 0.000 2.097 68 K HA -0.105 4.249 4.320 0.056 0.000 0.206 68 K C 2.288 178.790 176.600 -0.165 0.000 1.049 68 K CA 1.106 57.257 56.287 -0.228 0.000 0.933 68 K CB -0.322 32.113 32.500 -0.108 0.000 0.717 68 K HN 0.360 nan 8.250 nan 0.000 0.442 69 A N 1.300 124.049 122.820 -0.118 0.000 1.933 69 A HA -0.113 4.241 4.320 0.056 0.000 0.218 69 A C 2.050 179.584 177.584 -0.084 0.000 1.175 69 A CA 1.334 53.310 52.037 -0.100 0.000 0.628 69 A CB -0.504 18.414 19.000 -0.136 0.000 0.814 69 A HN 0.363 nan 8.150 nan 0.000 0.444 70 I N -0.289 120.237 120.570 -0.073 0.000 2.286 70 I HA -0.196 4.007 4.170 0.056 0.000 0.248 70 I C 2.584 178.661 176.117 -0.066 0.000 1.115 70 I CA 1.040 62.313 61.300 -0.046 0.000 1.392 70 I CB -0.474 37.531 38.000 0.009 0.000 1.065 70 I HN 0.408 nan 8.210 nan 0.000 0.418 71 G N 0.022 108.748 108.800 -0.124 0.000 2.470 71 G HA2 -0.219 3.774 3.960 0.056 0.000 0.220 71 G HA3 -0.219 3.774 3.960 0.056 0.000 0.220 71 G C 1.497 176.355 174.900 -0.069 0.000 1.121 71 G CA 1.003 46.037 45.100 -0.111 0.000 0.766 71 G HN 0.522 nan 8.290 nan 0.000 0.553 72 S N -0.426 115.236 115.700 -0.064 0.000 2.568 72 S HA 0.378 4.882 4.470 0.056 0.000 0.232 72 S C 0.407 174.993 174.600 -0.023 0.000 0.975 72 S CA -0.491 57.685 58.200 -0.040 0.000 0.949 72 S CB 0.445 63.620 63.200 -0.040 0.000 0.829 72 S HN -0.042 nan 8.310 nan 0.000 0.479 73 V N 3.678 123.575 119.914 -0.027 0.000 2.599 73 V HA 0.438 4.591 4.120 0.056 0.000 0.300 73 V C 0.599 176.691 176.094 -0.003 0.000 1.034 73 V CA 0.744 63.032 62.300 -0.020 0.000 1.115 73 V CB 0.250 32.060 31.823 -0.022 0.000 0.934 73 V HN 0.810 nan 8.190 nan 0.000 0.485 74 S N 3.111 118.814 115.700 0.005 0.000 2.643 74 S HA 0.901 5.404 4.470 0.056 0.000 0.270 74 S C -0.255 174.354 174.600 0.014 0.000 1.166 74 S CA -0.023 58.183 58.200 0.011 0.000 0.815 74 S CB 1.622 64.829 63.200 0.011 0.000 1.139 74 S HN 2.288 nan 8.310 nan 0.000 0.472 75 G N 1.230 110.037 108.800 0.012 0.000 2.828 75 G HA2 -0.035 3.959 3.960 0.056 0.000 0.463 75 G HA3 -0.035 3.959 3.960 0.056 0.000 0.463 75 G C -1.755 173.154 174.900 0.016 0.000 1.394 75 G CA -0.153 44.952 45.100 0.009 0.000 0.862 75 G HN 0.901 nan 8.290 nan 0.000 0.540 76 P HA 0.084 nan 4.420 nan 0.000 0.241 76 P C 0.849 178.167 177.300 0.031 0.000 1.191 76 P CA 0.792 63.901 63.100 0.016 0.000 0.771 76 P CB 0.112 31.812 31.700 0.001 0.000 0.929 77 N N -0.256 118.470 118.700 0.044 0.000 2.236 77 N HA 0.177 4.951 4.740 0.056 0.000 0.196 77 N C 1.159 176.797 175.510 0.214 0.000 1.114 77 N CA 0.810 53.915 53.050 0.093 0.000 0.859 77 N CB -0.254 38.263 38.487 0.051 0.000 0.982 77 N HN 0.118 nan 8.380 nan 0.000 0.493 78 G N 0.356 109.238 108.800 0.136 0.000 2.221 78 G HA2 -0.245 3.749 3.960 0.056 0.000 0.265 78 G HA3 -0.245 3.749 3.960 0.056 0.000 0.265 78 G C -0.131 174.790 174.900 0.036 0.000 1.041 78 G CA 0.412 45.581 45.100 0.115 0.000 0.807 78 G HN 0.296 nan 8.290 nan 0.000 0.502 79 V N 0.464 120.392 119.914 0.024 0.000 2.498 79 V HA 0.665 4.819 4.120 0.056 0.000 0.279 79 V C 1.321 177.372 176.094 -0.072 0.000 1.048 79 V CA 0.631 62.857 62.300 -0.123 0.000 0.967 79 V CB 1.444 33.207 31.823 -0.100 0.000 0.988 79 V HN 0.562 nan 8.190 nan 0.000 0.473 80 T N 4.389 118.889 114.554 -0.089 0.000 2.726 80 T HA 0.227 4.610 4.350 0.056 0.000 0.294 80 T C 0.595 175.368 174.700 0.122 0.000 1.013 80 T CA 0.201 62.303 62.100 0.004 0.000 0.996 80 T CB 0.555 69.418 68.868 -0.008 0.000 1.016 80 T HN 1.165 nan 8.240 nan 0.000 0.529 81 S N 1.531 117.268 115.700 0.061 0.000 2.584 81 S HA 0.201 4.705 4.470 0.056 0.000 0.270 81 S C 1.220 175.748 174.600 -0.119 0.000 1.346 81 S CA -0.576 57.633 58.200 0.014 0.000 1.018 81 S CB 0.797 63.976 63.200 -0.036 0.000 0.899 81 S HN 0.770 nan 8.310 nan 0.000 0.542 82 R N 1.829 122.031 120.500 -0.496 0.000 2.091 82 R HA -0.085 4.289 4.340 0.056 0.000 0.238 82 R C 2.281 178.400 176.300 -0.301 0.000 1.136 82 R CA 2.189 57.748 56.100 -0.900 0.000 0.959 82 R CB -1.455 28.283 30.300 -0.937 0.000 0.856 82 R HN 0.855 nan 8.270 nan 0.000 0.437 83 A N 0.364 123.075 122.820 -0.182 0.000 1.902 83 A HA -0.132 4.221 4.320 0.056 0.000 0.217 83 A C 1.724 179.271 177.584 -0.062 0.000 1.181 83 A CA 1.831 53.810 52.037 -0.097 0.000 0.623 83 A CB -0.521 18.433 19.000 -0.075 0.000 0.818 83 A HN 0.430 nan 8.150 nan 0.000 0.443 84 D N -1.491 118.880 120.400 -0.048 0.000 2.183 84 D HA -0.129 4.545 4.640 0.056 0.000 0.203 84 D C 1.673 177.965 176.300 -0.013 0.000 0.969 84 D CA 0.515 54.489 54.000 -0.045 0.000 0.842 84 D CB -0.395 40.376 40.800 -0.049 0.000 0.957 84 D HN 0.754 nan 8.370 nan 0.000 0.484 85 W N 2.187 123.397 121.300 -0.149 0.000 2.333 85 W HA -0.209 4.482 4.660 0.050 0.000 0.316 85 W C 1.084 177.529 176.519 -0.123 0.000 1.215 85 W CA 1.257 58.537 57.345 -0.108 0.000 1.278 85 W CB 0.047 29.508 29.460 0.002 0.000 1.154 85 W HN -0.090 nan 8.180 nan 0.000 0.486 86 D N 0.084 120.472 120.400 -0.019 0.000 2.117 86 D HA -0.160 4.513 4.640 0.056 0.000 0.197 86 D C 2.370 178.573 176.300 -0.161 0.000 0.987 86 D CA 1.922 55.843 54.000 -0.131 0.000 0.829 86 D CB -0.729 40.043 40.800 -0.046 0.000 0.961 86 D HN 0.018 nan 8.370 nan 0.000 0.460 87 S N -0.236 115.390 115.700 -0.124 0.000 2.382 87 S HA -0.092 4.412 4.470 0.056 0.000 0.228 87 S C 2.252 176.755 174.600 -0.163 0.000 1.027 87 S CA 0.402 58.535 58.200 -0.112 0.000 0.991 87 S CB -0.153 62.993 63.200 -0.090 0.000 0.823 87 S HN 0.083 nan 8.310 nan 0.000 0.469 88 V N 2.918 122.676 119.914 -0.260 0.000 2.307 88 V HA -0.157 3.997 4.120 0.056 0.000 0.245 88 V C 2.133 178.046 176.094 -0.303 0.000 1.045 88 V CA 1.544 63.623 62.300 -0.368 0.000 1.024 88 V CB -0.708 30.777 31.823 -0.564 0.000 0.651 88 V HN 0.429 nan 8.190 nan 0.000 0.449 89 N N 0.566 119.015 118.700 -0.418 0.000 2.149 89 N HA -0.133 4.641 4.740 0.056 0.000 0.188 89 N C 1.834 177.267 175.510 -0.128 0.000 1.019 89 N CA 1.679 54.481 53.050 -0.412 0.000 0.857 89 N CB -0.485 37.567 38.487 -0.725 0.000 0.997 89 N HN 0.502 nan 8.380 nan 0.000 0.426 90 A N 0.812 123.601 122.820 -0.053 0.000 1.898 90 A HA 0.091 4.444 4.320 0.056 0.000 0.216 90 A C 2.341 179.982 177.584 0.095 0.000 1.181 90 A CA 1.768 53.882 52.037 0.127 0.000 0.620 90 A CB -0.698 18.338 19.000 0.059 0.000 0.819 90 A HN 0.311 nan 8.150 nan 0.000 0.442 91 A N -0.377 122.456 122.820 0.022 0.000 1.930 91 A HA 0.060 4.414 4.320 0.056 0.000 0.217 91 A C 2.144 179.766 177.584 0.063 0.000 1.175 91 A CA 1.291 53.347 52.037 0.032 0.000 0.627 91 A CB -0.493 18.514 19.000 0.012 0.000 0.815 91 A HN 0.457 nan 8.150 nan 0.000 0.443 92 L N -0.800 120.466 121.223 0.071 0.000 2.056 92 L HA -0.086 4.287 4.340 0.056 0.000 0.207 92 L C 2.861 179.815 176.870 0.140 0.000 1.078 92 L CA 1.016 55.919 54.840 0.105 0.000 0.749 92 L CB -0.922 41.194 42.059 0.096 0.000 0.901 92 L HN 0.483 nan 8.230 nan 0.000 0.433 93 G N 0.115 109.053 108.800 0.231 0.000 2.469 93 G HA2 -0.278 3.716 3.960 0.056 0.000 0.219 93 G HA3 -0.278 3.716 3.960 0.056 0.000 0.219 93 G C 1.734 176.654 174.900 0.033 0.000 1.150 93 G CA 0.664 45.875 45.100 0.186 0.000 0.763 93 G HN 0.308 nan 8.290 nan 0.000 0.561 94 R N -0.311 120.214 120.500 0.042 0.000 2.075 94 R HA 0.005 4.378 4.340 0.056 0.000 0.232 94 R C 2.675 178.982 176.300 0.010 0.000 1.126 94 R CA 1.061 57.166 56.100 0.007 0.000 0.963 94 R CB -0.562 29.745 30.300 0.013 0.000 0.858 94 R HN 0.310 nan 8.270 nan 0.000 0.435 95 V N 1.595 121.528 119.914 0.032 0.000 2.295 95 V HA -0.256 3.897 4.120 0.056 0.000 0.246 95 V C 2.329 178.438 176.094 0.025 0.000 1.049 95 V CA 1.549 63.867 62.300 0.030 0.000 1.024 95 V CB -0.410 31.439 31.823 0.044 0.000 0.648 95 V HN 0.239 nan 8.190 nan 0.000 0.447 96 I N 0.772 121.363 120.570 0.035 0.000 2.208 96 I HA -0.219 3.984 4.170 0.056 0.000 0.245 96 I C 2.619 178.732 176.117 -0.007 0.000 1.097 96 I CA 2.055 63.371 61.300 0.027 0.000 1.363 96 I CB -1.660 36.365 38.000 0.042 0.000 1.051 96 I HN 0.333 nan 8.210 nan 0.000 0.413 97 A N 0.552 123.354 122.820 -0.029 0.000 2.121 97 A HA -0.116 4.237 4.320 0.056 0.000 0.218 97 A C 2.314 179.880 177.584 -0.030 0.000 1.154 97 A CA 1.496 53.503 52.037 -0.050 0.000 0.679 97 A CB -0.606 18.348 19.000 -0.077 0.000 0.795 97 A HN 0.555 nan 8.150 nan 0.000 0.458 98 S N -0.784 114.908 115.700 -0.015 0.000 2.593 98 S HA 0.270 4.774 4.470 0.056 0.000 0.217 98 S C 0.501 175.098 174.600 -0.005 0.000 0.966 98 S CA 0.331 58.525 58.200 -0.009 0.000 0.914 98 S CB -1.021 62.177 63.200 -0.003 0.000 0.776 98 S HN 0.957 nan 8.310 nan 0.000 0.523 99 V N -2.964 116.949 119.914 -0.003 0.000 2.960 99 V HA 0.743 4.897 4.120 0.056 0.000 0.315 99 V C -3.241 172.853 176.094 -0.001 0.000 1.087 99 V CA -3.148 59.154 62.300 0.002 0.000 0.982 99 V CB 1.036 32.866 31.823 0.011 0.000 1.039 99 V HN -0.104 nan 8.190 nan 0.000 0.437 100 P HA 0.156 nan 4.420 nan 0.000 0.268 100 P C 0.743 178.045 177.300 0.004 0.000 1.205 100 P CA 0.177 63.277 63.100 0.000 0.000 0.771 100 P CB 0.599 32.302 31.700 0.004 0.000 0.858 101 E N 2.825 123.023 120.200 -0.003 0.000 2.130 101 E HA -0.353 4.030 4.350 0.056 0.000 0.196 101 E C 1.497 178.106 176.600 0.015 0.000 0.998 101 E CA 1.748 58.147 56.400 -0.001 0.000 0.806 101 E CB -0.174 29.519 29.700 -0.012 0.000 0.738 101 E HN 0.417 nan 8.360 nan 0.000 0.459 102 N N -0.235 118.475 118.700 0.017 0.000 2.244 102 N HA -0.144 4.629 4.740 0.056 0.000 0.183 102 N C 1.841 177.374 175.510 0.038 0.000 1.016 102 N CA 1.449 54.516 53.050 0.028 0.000 0.866 102 N CB -0.066 38.435 38.487 0.023 0.000 0.980 102 N HN 0.194 nan 8.380 nan 0.000 0.430 103 M N -0.615 119.004 119.600 0.032 0.000 2.159 103 M HA -0.123 4.391 4.480 0.056 0.000 0.263 103 M C 1.766 178.097 176.300 0.053 0.000 1.063 103 M CA 1.010 56.333 55.300 0.038 0.000 1.110 103 M CB -0.066 32.552 32.600 0.030 0.000 1.374 103 M HN 0.076 nan 8.290 nan 0.000 0.411 104 V N 0.230 120.175 119.914 0.051 0.000 2.358 104 V HA -0.282 3.871 4.120 0.056 0.000 0.246 104 V C 2.339 178.496 176.094 0.106 0.000 1.047 104 V CA 1.757 64.099 62.300 0.070 0.000 1.035 104 V CB -0.624 31.227 31.823 0.048 0.000 0.658 104 V HN 0.549 nan 8.190 nan 0.000 0.452 105 M N 0.178 119.834 119.600 0.094 0.000 2.108 105 M HA -0.222 4.292 4.480 0.056 0.000 0.261 105 M C 1.881 178.282 176.300 0.168 0.000 1.066 105 M CA 2.154 57.540 55.300 0.143 0.000 1.107 105 M CB -0.379 32.281 32.600 0.101 0.000 1.356 105 M HN 0.297 nan 8.290 nan 0.000 0.406 106 D N -0.063 120.402 120.400 0.108 0.000 2.123 106 D HA -0.153 4.521 4.640 0.056 0.000 0.196 106 D C 2.022 178.377 176.300 0.092 0.000 0.992 106 D CA 1.421 55.472 54.000 0.085 0.000 0.833 106 D CB -0.441 40.394 40.800 0.058 0.000 0.954 106 D HN 0.273 nan 8.370 nan 0.000 0.455 107 V N 0.421 120.400 119.914 0.108 0.000 2.295 107 V HA -0.270 3.883 4.120 0.056 0.000 0.246 107 V C 2.183 178.363 176.094 0.143 0.000 1.049 107 V CA 1.481 63.846 62.300 0.109 0.000 1.024 107 V CB -0.686 31.202 31.823 0.109 0.000 0.648 107 V HN 0.192 nan 8.190 nan 0.000 0.447 108 Y N 1.568 121.899 120.300 0.051 0.000 2.145 108 Y HA -0.249 4.334 4.550 0.056 0.000 0.286 108 Y C 2.362 178.289 175.900 0.046 0.000 1.145 108 Y CA 2.055 60.188 58.100 0.055 0.000 1.148 108 Y CB -0.443 38.061 38.460 0.073 0.000 0.981 108 Y HN 0.328 nan 8.280 nan 0.000 0.507 109 D N -0.619 119.803 120.400 0.038 0.000 2.097 109 D HA -0.165 4.508 4.640 0.056 0.000 0.195 109 D C 2.353 178.613 176.300 -0.066 0.000 0.989 109 D CA 1.808 55.771 54.000 -0.061 0.000 0.827 109 D CB -0.399 40.422 40.800 0.035 0.000 0.966 109 D HN 0.337 nan 8.370 nan 0.000 0.456 110 S N -0.156 115.535 115.700 -0.014 0.000 2.383 110 S HA -0.073 4.431 4.470 0.056 0.000 0.227 110 S C 2.281 176.864 174.600 -0.028 0.000 1.026 110 S CA 0.387 58.580 58.200 -0.012 0.000 0.981 110 S CB -0.036 63.171 63.200 0.012 0.000 0.818 110 S HN 0.084 nan 8.310 nan 0.000 0.472 111 V N 1.173 121.066 119.914 -0.035 0.000 2.379 111 V HA -0.101 4.052 4.120 0.056 0.000 0.245 111 V C 2.538 178.584 176.094 -0.080 0.000 1.044 111 V CA 1.739 64.018 62.300 -0.036 0.000 1.036 111 V CB -0.804 31.015 31.823 -0.006 0.000 0.664 111 V HN 0.546 nan 8.190 nan 0.000 0.453 112 S N -0.153 115.446 115.700 -0.168 0.000 2.383 112 S HA -0.315 4.188 4.470 0.056 0.000 0.229 112 S C 2.125 176.661 174.600 -0.108 0.000 1.030 112 S CA 2.250 60.332 58.200 -0.197 0.000 1.002 112 S CB -0.335 62.661 63.200 -0.341 0.000 0.829 112 S HN 0.604 nan 8.310 nan 0.000 0.467 113 K N 0.823 121.173 120.400 -0.084 0.000 2.211 113 K HA -0.062 4.291 4.320 0.056 0.000 0.204 113 K C 1.707 178.287 176.600 -0.034 0.000 1.047 113 K CA 1.704 57.962 56.287 -0.049 0.000 0.935 113 K CB -0.301 32.178 32.500 -0.035 0.000 0.728 113 K HN 0.756 nan 8.250 nan 0.000 0.452 114 I N -2.347 118.205 120.570 -0.030 0.000 3.928 114 I HA 0.174 4.377 4.170 0.056 0.000 0.335 114 I C -0.555 175.554 176.117 -0.013 0.000 1.325 114 I CA -0.393 60.897 61.300 -0.016 0.000 1.107 114 I CB 0.745 38.742 38.000 -0.006 0.000 1.014 114 I HN -0.216 nan 8.210 nan 0.000 0.400 115 T N 2.391 116.931 114.554 -0.023 0.000 2.743 115 T HA 0.152 4.535 4.350 0.056 0.000 0.292 115 T C -0.191 174.500 174.700 -0.015 0.000 0.972 115 T CA -0.217 61.875 62.100 -0.014 0.000 0.967 115 T CB 1.138 69.993 68.868 -0.022 0.000 0.926 115 T HN 0.210 nan 8.240 nan 0.000 0.459 116 D N 4.282 124.678 120.400 -0.006 0.000 2.455 116 D HA 0.025 4.699 4.640 0.056 0.000 0.241 116 D C -1.165 175.131 176.300 -0.006 0.000 1.138 116 D CA -1.685 52.309 54.000 -0.010 0.000 0.877 116 D CB 1.473 42.265 40.800 -0.012 0.000 1.187 116 D HN 0.163 nan 8.370 nan 0.000 0.451 117 P HA -0.148 nan 4.420 nan 0.000 0.218 117 P C 0.823 178.125 177.300 0.004 0.000 1.146 117 P CA 1.225 64.321 63.100 -0.007 0.000 0.813 117 P CB 0.245 31.939 31.700 -0.009 0.000 0.778 118 K N -0.753 119.651 120.400 0.006 0.000 2.366 118 K HA 0.008 4.361 4.320 0.056 0.000 0.198 118 K C 1.907 178.544 176.600 0.062 0.000 1.044 118 K CA 0.368 56.668 56.287 0.022 0.000 0.973 118 K CB -0.294 32.204 32.500 -0.003 0.000 0.767 118 K HN -0.008 nan 8.250 nan 0.000 0.475 119 V N 1.601 121.549 119.914 0.057 0.000 2.295 119 V HA -0.177 3.977 4.120 0.056 0.000 0.246 119 V C -1.017 175.143 176.094 0.110 0.000 1.049 119 V CA 1.775 64.137 62.300 0.103 0.000 1.024 119 V CB -1.016 30.854 31.823 0.078 0.000 0.648 119 V HN 0.196 nan 8.190 nan 0.000 0.447 120 P HA -0.141 nan 4.420 nan 0.000 0.215 120 P C 1.700 179.019 177.300 0.033 0.000 1.157 120 P CA 2.003 65.121 63.100 0.030 0.000 0.868 120 P CB -0.158 31.535 31.700 -0.012 0.000 0.788 121 A N -1.670 121.176 122.820 0.044 0.000 1.969 121 A HA -0.222 4.131 4.320 0.056 0.000 0.218 121 A C 2.262 179.894 177.584 0.079 0.000 1.169 121 A CA 1.330 53.394 52.037 0.045 0.000 0.635 121 A CB -1.804 17.222 19.000 0.043 0.000 0.810 121 A HN 0.151 nan 8.150 nan 0.000 0.445 122 Y N 0.002 120.297 120.300 -0.008 0.000 2.163 122 Y HA -0.178 4.401 4.550 0.049 0.000 0.288 122 Y C 2.311 178.209 175.900 -0.004 0.000 1.136 122 Y CA 1.785 59.877 58.100 -0.012 0.000 1.147 122 Y CB -0.328 38.120 38.460 -0.020 0.000 0.987 122 Y HN 0.192 nan 8.280 nan 0.000 0.509 123 M N 0.626 120.154 119.600 -0.120 0.000 2.082 123 M HA -0.277 4.237 4.480 0.056 0.000 0.258 123 M C 2.273 178.494 176.300 -0.131 0.000 1.069 123 M CA 1.979 57.188 55.300 -0.151 0.000 1.102 123 M CB -1.203 31.419 32.600 0.036 0.000 1.336 123 M HN 0.285 nan 8.290 nan 0.000 0.404 124 K N 0.311 120.681 120.400 -0.050 0.000 2.147 124 K HA -0.132 4.222 4.320 0.056 0.000 0.205 124 K C 1.959 178.524 176.600 -0.057 0.000 1.049 124 K CA 1.731 58.011 56.287 -0.012 0.000 0.936 124 K CB -0.028 32.468 32.500 -0.008 0.000 0.722 124 K HN 0.396 nan 8.250 nan 0.000 0.446 125 S N 0.298 115.932 115.700 -0.110 0.000 2.474 125 S HA -0.064 4.440 4.470 0.056 0.000 0.235 125 S C 1.635 176.142 174.600 -0.155 0.000 0.997 125 S CA 0.634 58.769 58.200 -0.107 0.000 0.949 125 S CB -0.267 62.892 63.200 -0.069 0.000 0.766 125 S HN 0.346 nan 8.310 nan 0.000 0.517 126 L N 1.519 122.606 121.223 -0.228 0.000 2.592 126 L HA 0.334 4.707 4.340 0.056 0.000 0.227 126 L C 0.801 177.576 176.870 -0.159 0.000 1.127 126 L CA -0.248 54.460 54.840 -0.220 0.000 0.884 126 L CB 0.031 41.907 42.059 -0.305 0.000 1.065 126 L HN 0.382 nan 8.230 nan 0.000 0.457 127 V N -4.740 115.108 119.914 -0.109 0.000 3.182 127 V HA 0.395 4.549 4.120 0.056 0.000 0.311 127 V C -0.014 176.068 176.094 -0.021 0.000 1.221 127 V CA -1.107 61.148 62.300 -0.075 0.000 1.060 127 V CB 1.669 33.467 31.823 -0.041 0.000 1.164 127 V HN 0.076 nan 8.190 nan 0.000 0.466 128 N N 0.671 119.373 118.700 0.004 0.000 2.431 128 N HA 0.137 4.911 4.740 0.056 0.000 0.265 128 N C 1.238 176.777 175.510 0.048 0.000 1.184 128 N CA 0.765 53.826 53.050 0.018 0.000 0.943 128 N CB 1.591 40.089 38.487 0.018 0.000 1.080 128 N HN 1.039 nan 8.380 nan 0.000 0.477 129 G N 3.505 112.322 108.800 0.027 0.000 2.476 129 G HA2 -0.302 3.692 3.960 0.056 0.000 0.218 129 G HA3 -0.302 3.692 3.960 0.056 0.000 0.218 129 G C 1.387 176.304 174.900 0.029 0.000 1.164 129 G CA 1.089 46.204 45.100 0.025 0.000 0.768 129 G HN 0.726 nan 8.290 nan 0.000 0.560 130 A N 0.823 123.660 122.820 0.029 0.000 1.933 130 A HA -0.058 4.295 4.320 0.056 0.000 0.218 130 A C 2.083 179.693 177.584 0.045 0.000 1.175 130 A CA 2.113 54.170 52.037 0.033 0.000 0.628 130 A CB -0.341 18.676 19.000 0.029 0.000 0.814 130 A HN 0.301 nan 8.150 nan 0.000 0.444 131 D N -0.106 120.332 120.400 0.063 0.000 2.183 131 D HA 0.032 4.706 4.640 0.056 0.000 0.203 131 D C 2.164 178.518 176.300 0.090 0.000 0.969 131 D CA 1.293 55.350 54.000 0.096 0.000 0.842 131 D CB -0.299 40.574 40.800 0.120 0.000 0.957 131 D HN 0.437 nan 8.370 nan 0.000 0.484 132 A N 0.846 123.707 122.820 0.068 0.000 1.929 132 A HA -0.143 4.211 4.320 0.056 0.000 0.216 132 A C 2.079 179.581 177.584 -0.136 0.000 1.176 132 A CA 1.140 53.092 52.037 -0.142 0.000 0.628 132 A CB -0.358 18.622 19.000 -0.033 0.000 0.816 132 A HN 0.124 nan 8.150 nan 0.000 0.444 133 E N -0.426 119.763 120.200 -0.018 0.000 2.072 133 E HA -0.174 4.210 4.350 0.056 0.000 0.191 133 E C 2.067 178.712 176.600 0.075 0.000 0.985 133 E CA 1.331 57.756 56.400 0.042 0.000 0.801 133 E CB -0.077 29.650 29.700 0.046 0.000 0.750 133 E HN 0.648 nan 8.360 nan 0.000 0.452 134 K N 0.682 121.112 120.400 0.049 0.000 2.057 134 K HA -0.126 4.228 4.320 0.056 0.000 0.206 134 K C 2.099 178.737 176.600 0.063 0.000 1.050 134 K CA 1.124 57.447 56.287 0.060 0.000 0.935 134 K CB -0.094 32.443 32.500 0.061 0.000 0.715 134 K HN 0.084 nan 8.250 nan 0.000 0.439 135 A N 0.502 123.333 122.820 0.019 0.000 1.883 135 A HA -0.224 4.130 4.320 0.056 0.000 0.217 135 A C 2.100 179.726 177.584 0.071 0.000 1.186 135 A CA 1.631 53.670 52.037 0.003 0.000 0.624 135 A CB -0.984 17.852 19.000 -0.274 0.000 0.822 135 A HN 0.610 nan 8.150 nan 0.000 0.444 136 Y N 0.645 120.899 120.300 -0.078 0.000 2.200 136 Y HA -0.128 4.456 4.550 0.055 0.000 0.290 136 Y C 2.196 178.171 175.900 0.126 0.000 1.137 136 Y CA 2.092 60.208 58.100 0.027 0.000 1.163 136 Y CB -0.322 38.119 38.460 -0.032 0.000 0.988 136 Y HN 0.471 nan 8.280 nan 0.000 0.518 137 E N -0.571 119.657 120.200 0.047 0.000 2.150 137 E HA -0.114 4.269 4.350 0.056 0.000 0.193 137 E C 2.417 178.996 176.600 -0.036 0.000 0.985 137 E CA 0.988 57.363 56.400 -0.042 0.000 0.814 137 E CB -0.526 29.194 29.700 0.033 0.000 0.752 137 E HN 0.626 nan 8.360 nan 0.000 0.466 138 G N 0.857 109.677 108.800 0.034 0.000 2.446 138 G HA2 -0.313 3.681 3.960 0.056 0.000 0.217 138 G HA3 -0.313 3.681 3.960 0.056 0.000 0.217 138 G C 1.374 176.319 174.900 0.074 0.000 1.168 138 G CA 0.730 45.868 45.100 0.063 0.000 0.771 138 G HN 0.290 nan 8.290 nan 0.000 0.551 139 F N 1.356 121.272 119.950 -0.057 0.000 2.126 139 F HA -0.051 4.512 4.527 0.060 0.000 0.299 139 F C 2.422 178.183 175.800 -0.066 0.000 1.096 139 F CA 1.346 59.323 58.000 -0.039 0.000 1.255 139 F CB -0.266 38.693 39.000 -0.069 0.000 0.997 139 F HN 0.065 nan 8.300 nan 0.000 0.479 140 L N -0.177 120.857 121.223 -0.315 0.000 2.083 140 L HA -0.181 4.192 4.340 0.056 0.000 0.209 140 L C 2.796 179.504 176.870 -0.270 0.000 1.083 140 L CA 1.114 55.722 54.840 -0.386 0.000 0.752 140 L CB -1.204 40.667 42.059 -0.314 0.000 0.899 140 L HN 0.272 nan 8.230 nan 0.000 0.433 141 A N -0.304 122.425 122.820 -0.152 0.000 1.930 141 A HA -0.246 4.108 4.320 0.056 0.000 0.217 141 A C 2.145 179.680 177.584 -0.081 0.000 1.175 141 A CA 1.330 53.313 52.037 -0.089 0.000 0.627 141 A CB -0.698 18.288 19.000 -0.024 0.000 0.815 141 A HN 0.403 nan 8.150 nan 0.000 0.443 142 F N 1.732 121.541 119.950 -0.236 0.000 2.163 142 F HA -0.140 4.420 4.527 0.056 0.000 0.297 142 F C 2.167 177.790 175.800 -0.295 0.000 1.094 142 F CA 2.051 59.920 58.000 -0.218 0.000 1.290 142 F CB -0.099 38.794 39.000 -0.178 0.000 1.017 142 F HN 0.282 nan 8.300 nan 0.000 0.483 143 K N -0.324 119.819 120.400 -0.428 0.000 2.217 143 K HA -0.105 4.248 4.320 0.056 0.000 0.202 143 K C 1.411 177.780 176.600 -0.386 0.000 1.051 143 K CA 1.788 57.761 56.287 -0.522 0.000 0.952 143 K CB -0.897 31.185 32.500 -0.698 0.000 0.736 143 K HN 0.129 nan 8.250 nan 0.000 0.453 144 D N 0.633 120.848 120.400 -0.308 0.000 2.178 144 D HA -0.089 4.585 4.640 0.056 0.000 0.201 144 D C 1.798 177.961 176.300 -0.229 0.000 0.980 144 D CA 0.986 54.852 54.000 -0.223 0.000 0.842 144 D CB -0.003 40.698 40.800 -0.164 0.000 0.948 144 D HN 0.108 nan 8.370 nan 0.000 0.472 145 V N 0.292 120.031 119.914 -0.292 0.000 2.379 145 V HA -0.155 3.999 4.120 0.056 0.000 0.245 145 V C 2.612 178.508 176.094 -0.329 0.000 1.044 145 V CA 0.744 62.874 62.300 -0.284 0.000 1.036 145 V CB -0.292 31.361 31.823 -0.284 0.000 0.664 145 V HN 0.043 nan 8.190 nan 0.000 0.453 146 V N 0.152 119.777 119.914 -0.482 0.000 2.255 146 V HA -0.340 3.814 4.120 0.056 0.000 0.247 146 V C 2.447 178.396 176.094 -0.241 0.000 1.051 146 V CA 2.519 64.573 62.300 -0.411 0.000 1.018 146 V CB -0.682 30.854 31.823 -0.478 0.000 0.641 146 V HN 0.537 nan 8.190 nan 0.000 0.445 147 K N -0.082 120.186 120.400 -0.220 0.000 2.113 147 K HA -0.223 4.130 4.320 0.056 0.000 0.208 147 K C 2.144 178.670 176.600 -0.123 0.000 1.047 147 K CA 1.524 57.721 56.287 -0.149 0.000 0.928 147 K CB -0.109 32.307 32.500 -0.140 0.000 0.716 147 K HN 0.373 nan 8.250 nan 0.000 0.446 148 K N -0.304 120.015 120.400 -0.135 0.000 2.365 148 K HA -0.001 4.352 4.320 0.056 0.000 0.199 148 K C 1.505 178.049 176.600 -0.094 0.000 1.045 148 K CA 0.963 57.188 56.287 -0.104 0.000 0.962 148 K CB 0.292 32.729 32.500 -0.104 0.000 0.759 148 K HN 0.073 nan 8.250 nan 0.000 0.469 149 S N 0.611 116.246 115.700 -0.109 0.000 2.575 149 S HA 0.002 4.505 4.470 0.056 0.000 0.215 149 S C 0.771 175.327 174.600 -0.073 0.000 0.966 149 S CA 0.060 58.207 58.200 -0.089 0.000 0.911 149 S CB 0.251 63.389 63.200 -0.104 0.000 0.780 149 S HN 0.312 nan 8.310 nan 0.000 0.514 150 Q N 0.000 119.754 119.800 -0.076 0.000 2.315 150 Q HA 0.000 4.374 4.340 0.056 0.000 0.214 150 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 150 Q CB 0.000 28.698 28.738 -0.066 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481