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 1sz9_1_A DATA FIRST_RESID 2 DATA SEQUENCE DHDTEVIVKD FNSILEELTF NSRPIITTLT KLAEENISCA QYFVDAIESR DATA SEQUENCE IEKCMPKQKL YAFYALDSIC KNVGSPYTIY FSRNLFNLYK RTYLLVDNTT DATA SEQUENCE RTKLINMFKL WLNPNDTGLP LFEGSALEKI EQFLIKASAA ALE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.320 176.300 0.033 0.000 2.045 2 D CA 0.000 54.015 54.000 0.024 0.000 0.868 2 D CB 0.000 40.809 40.800 0.015 0.000 0.688 3 H N 1.327 120.387 119.070 -0.017 0.000 2.317 3 H HA 0.077 4.635 4.556 0.003 0.000 0.304 3 H C 0.925 176.246 175.328 -0.011 0.000 1.067 3 H CA 2.145 58.185 56.048 -0.014 0.000 1.352 3 H CB 0.320 30.079 29.762 -0.005 0.000 1.398 3 H HN 0.376 nan 8.280 nan 0.000 0.510 4 D N -0.579 119.829 120.400 0.013 0.000 2.123 4 D HA -0.149 4.495 4.640 0.007 0.000 0.196 4 D C 1.930 178.188 176.300 -0.070 0.000 0.992 4 D CA 1.838 55.821 54.000 -0.028 0.000 0.833 4 D CB -0.381 40.442 40.800 0.038 0.000 0.954 4 D HN 0.418 nan 8.370 nan 0.000 0.455 5 T N 0.902 115.416 114.554 -0.066 0.000 2.684 5 T HA -0.207 4.147 4.350 0.007 0.000 0.267 5 T C 1.868 176.468 174.700 -0.167 0.000 1.036 5 T CA 1.695 63.734 62.100 -0.102 0.000 1.148 5 T CB -0.229 68.573 68.868 -0.109 0.000 0.863 5 T HN 0.260 nan 8.240 nan 0.000 0.436 6 E N 0.506 120.590 120.200 -0.193 0.000 2.058 6 E HA -0.141 4.213 4.350 0.007 0.000 0.194 6 E C 2.146 178.648 176.600 -0.164 0.000 0.997 6 E CA 1.307 57.586 56.400 -0.203 0.000 0.801 6 E CB -0.361 29.221 29.700 -0.196 0.000 0.746 6 E HN 0.244 nan 8.360 nan 0.000 0.450 7 V N 0.864 120.652 119.914 -0.210 0.000 2.295 7 V HA -0.272 3.852 4.120 0.007 0.000 0.246 7 V C 2.387 178.468 176.094 -0.020 0.000 1.049 7 V CA 1.996 64.212 62.300 -0.139 0.000 1.024 7 V CB -0.465 31.250 31.823 -0.180 0.000 0.648 7 V HN 0.359 nan 8.190 nan 0.000 0.447 8 I N -0.453 120.126 120.570 0.015 0.000 2.226 8 I HA -0.203 3.971 4.170 0.007 0.000 0.245 8 I C 2.373 178.633 176.117 0.238 0.000 1.100 8 I CA 1.213 62.594 61.300 0.135 0.000 1.374 8 I CB -0.490 37.613 38.000 0.171 0.000 1.057 8 I HN 0.139 nan 8.210 nan 0.000 0.413 9 V N 0.893 120.899 119.914 0.153 0.000 2.358 9 V HA -0.266 3.858 4.120 0.007 0.000 0.246 9 V C 2.429 178.644 176.094 0.201 0.000 1.047 9 V CA 1.804 64.232 62.300 0.214 0.000 1.035 9 V CB -0.641 31.136 31.823 -0.078 0.000 0.658 9 V HN 0.376 nan 8.190 nan 0.000 0.452 10 K N -0.203 120.248 120.400 0.084 0.000 2.097 10 K HA -0.220 4.104 4.320 0.007 0.000 0.205 10 K C 1.939 178.593 176.600 0.090 0.000 1.050 10 K CA 1.732 58.060 56.287 0.068 0.000 0.938 10 K CB -0.261 32.247 32.500 0.013 0.000 0.718 10 K HN 0.486 nan 8.250 nan 0.000 0.442 11 D N 0.273 120.732 120.400 0.099 0.000 2.144 11 D HA -0.171 4.473 4.640 0.007 0.000 0.200 11 D C 1.639 177.992 176.300 0.088 0.000 0.978 11 D CA 0.854 54.901 54.000 0.077 0.000 0.833 11 D CB -0.022 40.823 40.800 0.075 0.000 0.961 11 D HN 0.095 nan 8.370 nan 0.000 0.470 12 F N 0.949 120.902 119.950 0.006 0.000 2.102 12 F HA -0.134 4.396 4.527 0.005 0.000 0.298 12 F C 2.130 177.917 175.800 -0.023 0.000 1.105 12 F CA 1.363 59.320 58.000 -0.072 0.000 1.239 12 F CB -0.297 38.638 39.000 -0.109 0.000 0.991 12 F HN -0.046 nan 8.300 nan 0.000 0.474 13 N N -0.252 118.593 118.700 0.243 0.000 2.104 13 N HA -0.214 4.530 4.740 0.007 0.000 0.190 13 N C 2.161 177.680 175.510 0.016 0.000 1.024 13 N CA 1.523 54.655 53.050 0.137 0.000 0.853 13 N CB -0.755 37.822 38.487 0.151 0.000 1.008 13 N HN 0.329 nan 8.380 nan 0.000 0.424 14 S N 0.978 116.685 115.700 0.012 0.000 2.370 14 S HA -0.034 4.440 4.470 0.007 0.000 0.226 14 S C 2.075 176.640 174.600 -0.058 0.000 1.033 14 S CA 0.712 58.904 58.200 -0.013 0.000 1.011 14 S CB -0.179 63.020 63.200 -0.002 0.000 0.852 14 S HN 0.222 nan 8.310 nan 0.000 0.457 15 I N 0.846 121.349 120.570 -0.111 0.000 2.252 15 I HA -0.114 4.060 4.170 0.007 0.000 0.245 15 I C 2.331 178.331 176.117 -0.196 0.000 1.102 15 I CA 0.731 61.933 61.300 -0.163 0.000 1.385 15 I CB -0.365 37.497 38.000 -0.231 0.000 1.064 15 I HN 0.322 nan 8.210 nan 0.000 0.414 16 L N 0.950 122.019 121.223 -0.257 0.000 2.079 16 L HA -0.216 4.128 4.340 0.007 0.000 0.210 16 L C 2.395 179.205 176.870 -0.100 0.000 1.081 16 L CA 1.896 56.606 54.840 -0.217 0.000 0.752 16 L CB -0.817 41.121 42.059 -0.202 0.000 0.896 16 L HN 0.197 nan 8.230 nan 0.000 0.433 17 E N -0.244 119.919 120.200 -0.061 0.000 2.265 17 E HA -0.173 4.181 4.350 0.007 0.000 0.196 17 E C 1.776 178.364 176.600 -0.020 0.000 0.996 17 E CA 0.675 57.062 56.400 -0.022 0.000 0.832 17 E CB -0.082 29.614 29.700 -0.007 0.000 0.756 17 E HN 0.587 nan 8.360 nan 0.000 0.491 18 E N 0.089 120.263 120.200 -0.045 0.000 2.489 18 E HA 0.045 4.399 4.350 0.007 0.000 0.193 18 E C 0.775 177.341 176.600 -0.056 0.000 1.057 18 E CA -0.088 56.295 56.400 -0.027 0.000 0.866 18 E CB 0.125 29.804 29.700 -0.035 0.000 0.916 18 E HN 0.214 nan 8.360 nan 0.000 0.500 19 L N 2.739 123.908 121.223 -0.091 0.000 2.376 19 L HA 0.040 4.384 4.340 0.007 0.000 0.250 19 L C 0.970 177.816 176.870 -0.041 0.000 1.335 19 L CA 0.277 55.031 54.840 -0.143 0.000 1.214 19 L CB -0.271 41.725 42.059 -0.105 0.000 1.395 19 L HN 0.041 nan 8.230 nan 0.000 0.424 20 T N -1.652 112.903 114.554 0.001 0.000 3.086 20 T HA 0.147 4.501 4.350 0.007 0.000 0.250 20 T C 0.128 174.920 174.700 0.154 0.000 1.074 20 T CA -0.285 61.901 62.100 0.143 0.000 0.988 20 T CB -0.051 68.925 68.868 0.179 0.000 0.988 20 T HN 0.309 nan 8.240 nan 0.000 0.530 21 F N -1.247 118.488 119.950 -0.359 0.000 2.789 21 F HA 0.651 5.181 4.527 0.005 0.000 0.319 21 F C -0.918 174.256 175.800 -1.044 0.000 1.168 21 F CA -1.990 55.477 58.000 -0.887 0.000 0.934 21 F CB 0.420 39.171 39.000 -0.415 0.000 1.375 21 F HN -0.239 nan 8.300 nan 0.000 0.480 22 N N 1.385 119.459 118.700 -1.044 0.000 2.819 22 N HA 0.090 4.834 4.740 0.007 0.000 0.284 22 N C -0.880 174.394 175.510 -0.393 0.000 1.196 22 N CA 0.283 53.061 53.050 -0.454 0.000 1.114 22 N CB -0.279 38.230 38.487 0.038 0.000 1.437 22 N HN 0.762 nan 8.380 nan 0.000 0.518 23 S N 2.770 118.006 115.700 -0.773 0.000 2.400 23 S HA 0.244 4.718 4.470 0.007 0.000 0.295 23 S C 1.401 175.847 174.600 -0.256 0.000 1.113 23 S CA -0.680 57.124 58.200 -0.659 0.000 1.064 23 S CB 0.238 62.854 63.200 -0.973 0.000 0.990 23 S HN 0.388 nan 8.310 nan 0.000 0.502 24 R N 4.969 125.402 120.500 -0.110 0.000 2.081 24 R HA -0.009 4.335 4.340 0.007 0.000 0.235 24 R C -0.949 175.313 176.300 -0.064 0.000 1.131 24 R CA 1.285 57.349 56.100 -0.060 0.000 0.960 24 R CB -2.159 28.129 30.300 -0.020 0.000 0.856 24 R HN 0.524 nan 8.270 nan 0.000 0.436 25 P HA -0.079 nan 4.420 nan 0.000 0.215 25 P C 1.522 178.773 177.300 -0.081 0.000 1.153 25 P CA 1.140 64.209 63.100 -0.050 0.000 0.853 25 P CB -0.075 31.609 31.700 -0.027 0.000 0.788 26 I N -1.419 119.075 120.570 -0.126 0.000 2.202 26 I HA -0.205 3.969 4.170 0.007 0.000 0.242 26 I C 2.306 178.331 176.117 -0.153 0.000 1.091 26 I CA 1.342 62.547 61.300 -0.158 0.000 1.368 26 I CB -0.523 37.346 38.000 -0.219 0.000 1.058 26 I HN -0.140 nan 8.210 nan 0.000 0.410 27 I N 0.365 120.856 120.570 -0.132 0.000 2.208 27 I HA -0.301 3.873 4.170 0.007 0.000 0.245 27 I C 2.526 178.603 176.117 -0.066 0.000 1.097 27 I CA 1.626 62.876 61.300 -0.084 0.000 1.363 27 I CB -0.443 37.538 38.000 -0.031 0.000 1.051 27 I HN 0.230 nan 8.210 nan 0.000 0.413 28 T N -0.326 114.193 114.554 -0.058 0.000 2.821 28 T HA -0.148 4.206 4.350 0.007 0.000 0.267 28 T C 1.880 176.553 174.700 -0.046 0.000 1.046 28 T CA 1.883 63.960 62.100 -0.039 0.000 1.139 28 T CB -0.236 68.615 68.868 -0.029 0.000 0.871 28 T HN 0.365 nan 8.240 nan 0.000 0.454 29 T N 2.288 116.801 114.554 -0.068 0.000 2.777 29 T HA 0.088 4.442 4.350 0.007 0.000 0.266 29 T C 1.947 176.589 174.700 -0.096 0.000 1.040 29 T CA 0.754 62.811 62.100 -0.071 0.000 1.141 29 T CB -0.352 68.467 68.868 -0.082 0.000 0.868 29 T HN 0.257 nan 8.240 nan 0.000 0.444 30 L N 0.763 121.891 121.223 -0.159 0.000 2.083 30 L HA -0.102 4.242 4.340 0.007 0.000 0.209 30 L C 2.845 179.692 176.870 -0.038 0.000 1.083 30 L CA 1.099 55.808 54.840 -0.218 0.000 0.752 30 L CB -0.930 40.906 42.059 -0.372 0.000 0.899 30 L HN 0.287 nan 8.230 nan 0.000 0.433 31 T N -0.632 113.900 114.554 -0.036 0.000 2.777 31 T HA -0.160 4.194 4.350 0.007 0.000 0.266 31 T C 1.909 176.610 174.700 0.002 0.000 1.040 31 T CA 1.137 63.227 62.100 -0.016 0.000 1.141 31 T CB -0.035 68.828 68.868 -0.009 0.000 0.868 31 T HN 0.280 nan 8.240 nan 0.000 0.444 32 K N 0.757 121.160 120.400 0.005 0.000 2.097 32 K HA 0.101 4.425 4.320 0.007 0.000 0.205 32 K C 2.216 178.849 176.600 0.055 0.000 1.050 32 K CA 0.855 57.159 56.287 0.028 0.000 0.938 32 K CB -0.301 32.209 32.500 0.017 0.000 0.718 32 K HN 0.253 nan 8.250 nan 0.000 0.442 33 L N 0.458 121.706 121.223 0.042 0.000 2.083 33 L HA -0.184 4.160 4.340 0.007 0.000 0.209 33 L C 2.516 179.468 176.870 0.137 0.000 1.083 33 L CA 1.068 55.953 54.840 0.075 0.000 0.752 33 L CB -0.473 41.607 42.059 0.035 0.000 0.899 33 L HN 0.226 nan 8.230 nan 0.000 0.433 34 A N -0.213 122.646 122.820 0.065 0.000 1.930 34 A HA -0.230 4.094 4.320 0.007 0.000 0.217 34 A C 2.173 179.929 177.584 0.286 0.000 1.175 34 A CA 1.712 53.842 52.037 0.155 0.000 0.627 34 A CB -0.349 18.498 19.000 -0.254 0.000 0.815 34 A HN 0.416 nan 8.150 nan 0.000 0.443 35 E N 0.426 120.727 120.200 0.169 0.000 2.072 35 E HA -0.158 4.196 4.350 0.007 0.000 0.191 35 E C 1.680 178.382 176.600 0.170 0.000 0.985 35 E CA 1.682 58.184 56.400 0.170 0.000 0.801 35 E CB -0.223 29.537 29.700 0.100 0.000 0.750 35 E HN 0.691 nan 8.360 nan 0.000 0.452 36 E N -0.532 119.766 120.200 0.163 0.000 2.435 36 E HA 0.074 4.428 4.350 0.007 0.000 0.195 36 E C 0.017 176.720 176.600 0.171 0.000 1.029 36 E CA 0.195 56.681 56.400 0.143 0.000 0.865 36 E CB 0.253 30.023 29.700 0.118 0.000 0.833 36 E HN 0.196 nan 8.360 nan 0.000 0.510 37 N N 0.618 119.473 118.700 0.258 0.000 2.610 37 N HA 0.174 4.918 4.740 0.007 0.000 0.307 37 N C 0.565 176.189 175.510 0.190 0.000 1.813 37 N CA 0.046 53.240 53.050 0.240 0.000 0.901 37 N CB 0.747 39.449 38.487 0.358 0.000 1.354 37 N HN 0.089 nan 8.380 nan 0.000 0.491 38 I N 0.762 121.426 120.570 0.157 0.000 2.399 38 I HA -0.303 3.871 4.170 0.007 0.000 0.254 38 I C 2.157 178.240 176.117 -0.057 0.000 1.146 38 I CA 1.308 62.645 61.300 0.062 0.000 1.412 38 I CB -0.134 37.870 38.000 0.006 0.000 1.076 38 I HN 0.209 nan 8.210 nan 0.000 0.432 39 S N -0.659 115.020 115.700 -0.035 0.000 2.469 39 S HA -0.147 4.327 4.470 0.007 0.000 0.238 39 S C 1.586 176.118 174.600 -0.113 0.000 0.998 39 S CA 0.738 58.902 58.200 -0.059 0.000 0.957 39 S CB -0.690 62.498 63.200 -0.020 0.000 0.764 39 S HN 0.494 nan 8.310 nan 0.000 0.514 40 C N 1.485 120.652 119.300 -0.220 0.000 2.884 40 C HA 0.681 5.145 4.460 0.007 0.000 0.287 40 C C 2.660 177.224 174.990 -0.710 0.000 1.310 40 C CA -0.621 58.146 59.018 -0.418 0.000 1.725 40 C CB -1.543 25.760 27.740 -0.729 0.000 2.060 40 C HN 0.704 nan 8.230 nan 0.000 0.618 41 A N 1.212 123.800 122.820 -0.386 0.000 1.896 41 A HA -0.356 3.968 4.320 0.007 0.000 0.220 41 A C 2.151 179.649 177.584 -0.143 0.000 1.206 41 A CA 2.410 54.339 52.037 -0.181 0.000 0.647 41 A CB -0.750 17.999 19.000 -0.418 0.000 0.828 41 A HN 0.673 nan 8.150 nan 0.000 0.455 42 Q N -2.093 117.544 119.800 -0.271 0.000 2.181 42 Q HA -0.222 4.122 4.340 0.007 0.000 0.205 42 Q C 1.801 177.574 176.000 -0.378 0.000 0.980 42 Q CA 1.952 57.522 55.803 -0.389 0.000 0.862 42 Q CB -0.271 28.112 28.738 -0.591 0.000 0.905 42 Q HN 0.770 nan 8.270 nan 0.000 0.429 43 Y N -0.920 119.224 120.300 -0.259 0.000 2.200 43 Y HA -0.177 4.379 4.550 0.009 0.000 0.290 43 Y C 1.829 177.687 175.900 -0.070 0.000 1.137 43 Y CA 0.947 58.929 58.100 -0.197 0.000 1.163 43 Y CB -0.372 37.919 38.460 -0.283 0.000 0.988 43 Y HN 0.176 nan 8.280 nan 0.000 0.518 44 F N -1.147 118.729 119.950 -0.123 0.000 2.146 44 F HA -0.153 4.377 4.527 0.005 0.000 0.298 44 F C 2.414 178.189 175.800 -0.041 0.000 1.096 44 F CA 0.377 58.123 58.000 -0.424 0.000 1.275 44 F CB -1.503 37.067 39.000 -0.717 0.000 1.008 44 F HN -0.171 nan 8.300 nan 0.000 0.480 45 V N 0.269 120.250 119.914 0.112 0.000 2.295 45 V HA -0.273 3.851 4.120 0.007 0.000 0.246 45 V C 2.107 178.250 176.094 0.082 0.000 1.049 45 V CA 2.137 64.374 62.300 -0.106 0.000 1.024 45 V CB -0.551 31.011 31.823 -0.434 0.000 0.648 45 V HN 0.190 nan 8.190 nan 0.000 0.447 46 D N 0.195 120.623 120.400 0.047 0.000 2.144 46 D HA -0.095 4.549 4.640 0.007 0.000 0.200 46 D C 2.212 178.604 176.300 0.154 0.000 0.978 46 D CA 1.530 55.576 54.000 0.077 0.000 0.833 46 D CB -0.270 40.554 40.800 0.039 0.000 0.961 46 D HN 0.442 nan 8.370 nan 0.000 0.470 47 A N 0.769 123.726 122.820 0.228 0.000 1.877 47 A HA -0.133 4.191 4.320 0.007 0.000 0.216 47 A C 2.370 180.117 177.584 0.272 0.000 1.186 47 A CA 0.889 53.094 52.037 0.280 0.000 0.620 47 A CB -0.656 18.607 19.000 0.439 0.000 0.822 47 A HN 0.181 nan 8.150 nan 0.000 0.443 48 I N -0.482 120.299 120.570 0.352 0.000 2.252 48 I HA -0.224 3.950 4.170 0.007 0.000 0.245 48 I C 2.487 178.694 176.117 0.150 0.000 1.102 48 I CA 1.422 62.892 61.300 0.284 0.000 1.385 48 I CB -0.436 37.818 38.000 0.423 0.000 1.064 48 I HN 0.431 nan 8.210 nan 0.000 0.414 49 E N 0.139 120.455 120.200 0.194 0.000 2.110 49 E HA -0.214 4.140 4.350 0.007 0.000 0.193 49 E C 2.253 178.875 176.600 0.037 0.000 0.988 49 E CA 1.478 57.927 56.400 0.082 0.000 0.804 49 E CB -0.151 29.619 29.700 0.116 0.000 0.745 49 E HN 0.337 nan 8.360 nan 0.000 0.458 50 S N 1.027 116.768 115.700 0.069 0.000 2.356 50 S HA -0.224 4.250 4.470 0.007 0.000 0.223 50 S C 2.101 176.722 174.600 0.034 0.000 1.032 50 S CA 1.625 59.855 58.200 0.050 0.000 1.005 50 S CB -0.080 63.162 63.200 0.071 0.000 0.867 50 S HN 0.182 nan 8.310 nan 0.000 0.449 51 R N 0.574 121.101 120.500 0.046 0.000 2.083 51 R HA -0.000 4.344 4.340 0.007 0.000 0.237 51 R C 2.235 178.528 176.300 -0.011 0.000 1.137 51 R CA 2.017 58.131 56.100 0.024 0.000 0.951 51 R CB -0.634 29.686 30.300 0.033 0.000 0.851 51 R HN 0.534 nan 8.270 nan 0.000 0.434 52 I N 0.656 121.196 120.570 -0.050 0.000 2.208 52 I HA -0.270 3.904 4.170 0.007 0.000 0.245 52 I C 2.560 178.649 176.117 -0.047 0.000 1.097 52 I CA 1.846 63.090 61.300 -0.093 0.000 1.363 52 I CB -0.350 37.500 38.000 -0.250 0.000 1.051 52 I HN 0.460 nan 8.210 nan 0.000 0.413 53 E N 0.843 121.024 120.200 -0.032 0.000 2.107 53 E HA -0.218 4.136 4.350 0.007 0.000 0.191 53 E C 2.027 178.622 176.600 -0.010 0.000 0.982 53 E CA 1.111 57.501 56.400 -0.017 0.000 0.809 53 E CB 0.260 29.954 29.700 -0.010 0.000 0.756 53 E HN 0.225 nan 8.360 nan 0.000 0.459 54 K N 0.577 120.975 120.400 -0.003 0.000 2.044 54 K HA 0.041 4.365 4.320 0.007 0.000 0.204 54 K C 1.211 177.811 176.600 0.000 0.000 1.045 54 K CA 0.770 57.059 56.287 0.002 0.000 0.951 54 K CB -0.804 31.703 32.500 0.011 0.000 0.738 54 K HN 0.355 nan 8.250 nan 0.000 0.443 55 C N 1.932 121.232 119.300 0.001 0.000 2.820 55 C HA 0.228 4.692 4.460 0.007 0.000 0.359 55 C C 1.112 176.099 174.990 -0.006 0.000 1.357 55 C CA -1.279 57.740 59.018 0.003 0.000 2.197 55 C CB -0.677 27.068 27.740 0.009 0.000 2.569 55 C HN 0.495 nan 8.230 nan 0.000 0.753 56 M N 0.452 120.051 119.600 -0.002 0.000 2.368 56 M HA 0.447 4.931 4.480 0.007 0.000 0.311 56 M C -1.765 174.515 176.300 -0.034 0.000 1.168 56 M CA -1.352 53.940 55.300 -0.013 0.000 1.044 56 M CB -0.225 32.373 32.600 -0.004 0.000 1.506 56 M HN 0.315 nan 8.290 nan 0.000 0.475 57 P HA -0.300 nan 4.420 nan 0.000 0.217 57 P C 0.971 178.191 177.300 -0.133 0.000 0.937 57 P CA 2.264 65.313 63.100 -0.085 0.000 1.028 57 P CB -0.131 31.526 31.700 -0.071 0.000 0.735 58 K N -1.007 119.328 120.400 -0.108 0.000 2.097 58 K HA -0.185 4.139 4.320 0.007 0.000 0.206 58 K C 2.305 178.719 176.600 -0.311 0.000 1.049 58 K CA 1.530 57.709 56.287 -0.180 0.000 0.933 58 K CB -0.325 32.182 32.500 0.013 0.000 0.717 58 K HN 0.337 nan 8.250 nan 0.000 0.442 59 Q N 0.326 120.088 119.800 -0.063 0.000 2.291 59 Q HA -0.102 4.242 4.340 0.007 0.000 0.205 59 Q C 1.670 177.610 176.000 -0.101 0.000 0.970 59 Q CA 0.997 56.824 55.803 0.041 0.000 0.876 59 Q CB 0.122 28.922 28.738 0.103 0.000 0.935 59 Q HN 0.229 nan 8.270 nan 0.000 0.455 60 K N 0.350 120.662 120.400 -0.147 0.000 2.097 60 K HA -0.158 4.166 4.320 0.007 0.000 0.206 60 K C 1.985 178.496 176.600 -0.147 0.000 1.049 60 K CA 0.799 57.024 56.287 -0.104 0.000 0.933 60 K CB -0.115 32.347 32.500 -0.063 0.000 0.717 60 K HN 0.098 nan 8.250 nan 0.000 0.442 61 L N 0.501 121.477 121.223 -0.411 0.000 2.017 61 L HA -0.191 4.153 4.340 0.007 0.000 0.208 61 L C 1.894 178.344 176.870 -0.701 0.000 1.073 61 L CA 1.766 56.232 54.840 -0.623 0.000 0.745 61 L CB -0.539 40.954 42.059 -0.944 0.000 0.894 61 L HN 0.113 nan 8.230 nan 0.000 0.432 62 Y N -0.230 119.889 120.300 -0.301 0.000 2.293 62 Y HA -0.026 4.528 4.550 0.007 0.000 0.291 62 Y C 2.556 178.419 175.900 -0.062 0.000 1.137 62 Y CA 0.741 58.718 58.100 -0.205 0.000 1.202 62 Y CB -1.522 36.867 38.460 -0.120 0.000 0.990 62 Y HN 0.287 nan 8.280 nan 0.000 0.537 63 A N -0.506 122.338 122.820 0.040 0.000 1.930 63 A HA -0.130 4.194 4.320 0.007 0.000 0.217 63 A C 1.956 179.555 177.584 0.025 0.000 1.175 63 A CA 1.116 53.163 52.037 0.016 0.000 0.627 63 A CB -1.148 17.828 19.000 -0.040 0.000 0.815 63 A HN 0.371 nan 8.150 nan 0.000 0.443 64 F N -1.217 118.718 119.950 -0.024 0.000 2.234 64 F HA -0.100 4.432 4.527 0.007 0.000 0.299 64 F C 2.044 177.987 175.800 0.237 0.000 1.087 64 F CA 0.996 59.037 58.000 0.068 0.000 1.340 64 F CB -0.275 38.750 39.000 0.041 0.000 1.031 64 F HN 0.303 nan 8.300 nan 0.000 0.500 65 Y N -0.586 119.875 120.300 0.268 0.000 2.293 65 Y HA -0.045 4.509 4.550 0.006 0.000 0.291 65 Y C 2.429 178.413 175.900 0.139 0.000 1.137 65 Y CA 0.335 58.558 58.100 0.204 0.000 1.202 65 Y CB -1.500 37.064 38.460 0.174 0.000 0.990 65 Y HN 0.031 nan 8.280 nan 0.000 0.537 66 A N 0.150 123.118 122.820 0.247 0.000 1.873 66 A HA -0.160 4.164 4.320 0.007 0.000 0.215 66 A C 2.389 180.031 177.584 0.096 0.000 1.186 66 A CA 1.430 53.539 52.037 0.119 0.000 0.616 66 A CB -1.141 17.890 19.000 0.052 0.000 0.823 66 A HN 0.462 nan 8.150 nan 0.000 0.442 67 L N -0.291 120.950 121.223 0.030 0.000 2.012 67 L HA -0.249 4.095 4.340 0.007 0.000 0.210 67 L C 2.230 179.113 176.870 0.022 0.000 1.073 67 L CA 2.675 57.380 54.840 -0.225 0.000 0.748 67 L CB -0.412 41.341 42.059 -0.510 0.000 0.891 67 L HN 0.559 nan 8.230 nan 0.000 0.431 68 D N -1.215 119.357 120.400 0.286 0.000 2.097 68 D HA -0.251 4.393 4.640 0.007 0.000 0.195 68 D C 2.293 178.730 176.300 0.229 0.000 0.989 68 D CA 1.509 55.759 54.000 0.417 0.000 0.827 68 D CB 0.009 41.133 40.800 0.539 0.000 0.966 68 D HN 0.355 nan 8.370 nan 0.000 0.456 69 S N -1.006 114.791 115.700 0.161 0.000 2.356 69 S HA -0.122 4.351 4.470 0.007 0.000 0.223 69 S C 2.112 176.750 174.600 0.064 0.000 1.032 69 S CA 1.086 59.339 58.200 0.089 0.000 1.005 69 S CB -0.472 62.764 63.200 0.060 0.000 0.867 69 S HN 0.353 nan 8.310 nan 0.000 0.449 70 I N 0.899 121.503 120.570 0.056 0.000 2.163 70 I HA -0.238 3.936 4.170 0.007 0.000 0.243 70 I C 2.549 178.706 176.117 0.067 0.000 1.085 70 I CA 1.126 62.430 61.300 0.006 0.000 1.347 70 I CB -0.461 37.516 38.000 -0.039 0.000 1.044 70 I HN 0.430 nan 8.210 nan 0.000 0.408 71 C N 0.506 119.883 119.300 0.127 0.000 2.446 71 C HA -0.129 4.335 4.460 0.007 0.000 0.277 71 C C 2.730 177.723 174.990 0.005 0.000 1.275 71 C CA 0.742 59.820 59.018 0.100 0.000 1.727 71 C CB -0.884 26.879 27.740 0.039 0.000 2.010 71 C HN 0.410 nan 8.230 nan 0.000 0.486 72 K N 0.646 121.060 120.400 0.024 0.000 2.155 72 K HA -0.049 4.275 4.320 0.007 0.000 0.203 72 K C 1.523 178.133 176.600 0.017 0.000 1.052 72 K CA 1.041 57.336 56.287 0.013 0.000 0.948 72 K CB -0.079 32.453 32.500 0.053 0.000 0.728 72 K HN 0.533 nan 8.250 nan 0.000 0.448 73 N N -0.406 118.313 118.700 0.031 0.000 2.414 73 N HA -0.023 4.721 4.740 0.007 0.000 0.177 73 N C 1.611 177.145 175.510 0.040 0.000 1.062 73 N CA 0.620 53.687 53.050 0.028 0.000 0.890 73 N CB 0.643 39.144 38.487 0.024 0.000 1.070 73 N HN -0.057 nan 8.380 nan 0.000 0.454 74 V N -0.146 119.805 119.914 0.061 0.000 2.581 74 V HA 0.305 4.429 4.120 0.007 0.000 0.240 74 V C 1.591 177.755 176.094 0.116 0.000 1.054 74 V CA 1.054 63.418 62.300 0.107 0.000 1.076 74 V CB -0.581 31.336 31.823 0.157 0.000 0.748 74 V HN 0.425 nan 8.190 nan 0.000 0.474 75 G N 0.358 109.229 108.800 0.119 0.000 2.509 75 G HA2 -0.294 3.670 3.960 0.007 0.000 0.256 75 G HA3 -0.294 3.670 3.960 0.007 0.000 0.256 75 G C 0.281 175.232 174.900 0.085 0.000 1.152 75 G CA 0.117 45.254 45.100 0.062 0.000 0.951 75 G HN 0.712 nan 8.290 nan 0.000 0.559 76 S N 2.362 118.051 115.700 -0.018 0.000 2.568 76 S HA 0.443 4.917 4.470 0.007 0.000 0.282 76 S C -0.297 174.178 174.600 -0.208 0.000 1.338 76 S CA 0.267 58.389 58.200 -0.130 0.000 1.045 76 S CB 1.047 64.170 63.200 -0.128 0.000 0.873 76 S HN 0.638 nan 8.310 nan 0.000 0.516 77 P HA 0.092 nan 4.420 nan 0.000 0.255 77 P C 0.312 177.037 177.300 -0.958 0.000 1.248 77 P CA 0.275 62.879 63.100 -0.826 0.000 0.807 77 P CB -0.042 30.966 31.700 -1.154 0.000 1.150 78 Y N 1.667 121.767 120.300 -0.334 0.000 2.181 78 Y HA -0.190 4.363 4.550 0.006 0.000 0.288 78 Y C 2.847 178.830 175.900 0.138 0.000 1.146 78 Y CA 2.216 60.258 58.100 -0.096 0.000 1.164 78 Y CB -1.947 36.609 38.460 0.160 0.000 0.982 78 Y HN 0.072 nan 8.280 nan 0.000 0.515 79 T N -1.533 113.143 114.554 0.204 0.000 2.759 79 T HA -0.212 4.142 4.350 0.007 0.000 0.269 79 T C 1.858 176.698 174.700 0.234 0.000 1.042 79 T CA 1.712 63.910 62.100 0.164 0.000 1.140 79 T CB -0.781 68.037 68.868 -0.084 0.000 0.864 79 T HN 0.342 nan 8.240 nan 0.000 0.455 80 I N -0.451 120.158 120.570 0.066 0.000 2.193 80 I HA -0.060 4.114 4.170 0.007 0.000 0.240 80 I C 2.568 178.832 176.117 0.244 0.000 1.084 80 I CA 1.116 62.479 61.300 0.105 0.000 1.365 80 I CB -0.400 37.600 38.000 0.001 0.000 1.064 80 I HN 0.103 nan 8.210 nan 0.000 0.410 81 Y N 0.422 120.708 120.300 -0.023 0.000 2.145 81 Y HA -0.201 4.352 4.550 0.006 0.000 0.286 81 Y C 2.440 178.305 175.900 -0.058 0.000 1.145 81 Y CA 0.889 58.919 58.100 -0.116 0.000 1.148 81 Y CB -1.381 36.906 38.460 -0.289 0.000 0.981 81 Y HN 0.076 nan 8.280 nan 0.000 0.507 82 F N -0.172 119.944 119.950 0.277 0.000 2.365 82 F HA -0.132 4.398 4.527 0.006 0.000 0.300 82 F C 2.475 178.283 175.800 0.014 0.000 1.090 82 F CA 1.057 59.144 58.000 0.144 0.000 1.408 82 F CB -0.826 38.281 39.000 0.179 0.000 1.060 82 F HN -0.114 nan 8.300 nan 0.000 0.534 83 S N -0.396 115.470 115.700 0.276 0.000 2.400 83 S HA -0.227 4.247 4.470 0.007 0.000 0.232 83 S C 2.158 176.817 174.600 0.098 0.000 1.025 83 S CA 1.072 59.357 58.200 0.142 0.000 0.993 83 S CB -0.307 63.029 63.200 0.227 0.000 0.808 83 S HN 0.350 nan 8.310 nan 0.000 0.478 84 R N 1.602 122.168 120.500 0.109 0.000 2.073 84 R HA -0.030 4.314 4.340 0.007 0.000 0.234 84 R C 0.794 177.141 176.300 0.079 0.000 1.134 84 R CA 1.611 57.756 56.100 0.076 0.000 0.952 84 R CB -0.075 30.249 30.300 0.040 0.000 0.850 84 R HN 0.283 nan 8.270 nan 0.000 0.433 85 N N 0.187 118.939 118.700 0.085 0.000 2.203 85 N HA -0.027 4.717 4.740 0.007 0.000 0.207 85 N C 1.111 176.680 175.510 0.099 0.000 1.130 85 N CA -0.019 53.081 53.050 0.083 0.000 0.861 85 N CB 0.403 38.928 38.487 0.063 0.000 1.005 85 N HN 0.117 nan 8.380 nan 0.000 0.507 86 L N 0.578 121.852 121.223 0.085 0.000 1.997 86 L HA -0.170 4.174 4.340 0.007 0.000 0.216 86 L C 2.044 179.036 176.870 0.203 0.000 1.074 86 L CA 1.646 56.523 54.840 0.063 0.000 0.763 86 L CB -0.724 41.204 42.059 -0.219 0.000 0.890 86 L HN 0.108 nan 8.230 nan 0.000 0.434 87 F N 0.438 120.413 119.950 0.042 0.000 2.075 87 F HA -0.244 4.287 4.527 0.007 0.000 0.297 87 F C 2.305 178.131 175.800 0.043 0.000 1.113 87 F CA 2.041 60.065 58.000 0.039 0.000 1.218 87 F CB -0.708 38.290 39.000 -0.004 0.000 0.984 87 F HN 0.235 nan 8.300 nan 0.000 0.472 88 N N 0.899 119.433 118.700 -0.277 0.000 2.120 88 N HA -0.165 4.579 4.740 0.007 0.000 0.188 88 N C 2.135 177.518 175.510 -0.213 0.000 1.024 88 N CA 1.623 54.438 53.050 -0.393 0.000 0.852 88 N CB -0.731 37.669 38.487 -0.145 0.000 1.003 88 N HN 0.372 nan 8.380 nan 0.000 0.424 89 L N -0.552 120.662 121.223 -0.016 0.000 2.017 89 L HA -0.199 4.145 4.340 0.007 0.000 0.208 89 L C 2.274 179.288 176.870 0.241 0.000 1.073 89 L CA 1.177 56.073 54.840 0.092 0.000 0.745 89 L CB -0.423 41.705 42.059 0.114 0.000 0.894 89 L HN 0.160 nan 8.230 nan 0.000 0.432 90 Y N 0.956 121.375 120.300 0.199 0.000 2.114 90 Y HA -0.333 4.221 4.550 0.007 0.000 0.284 90 Y C 2.757 178.595 175.900 -0.102 0.000 1.143 90 Y CA 2.112 60.295 58.100 0.138 0.000 1.135 90 Y CB -0.153 38.385 38.460 0.131 0.000 0.980 90 Y HN 0.013 nan 8.280 nan 0.000 0.499 91 K N 0.094 120.380 120.400 -0.190 0.000 2.032 91 K HA -0.231 4.093 4.320 0.007 0.000 0.209 91 K C 2.255 178.622 176.600 -0.388 0.000 1.048 91 K CA 1.830 57.692 56.287 -0.708 0.000 0.927 91 K CB -0.207 31.533 32.500 -1.266 0.000 0.712 91 K HN 0.274 nan 8.250 nan 0.000 0.441 92 R N -0.200 120.142 120.500 -0.263 0.000 2.081 92 R HA -0.074 4.270 4.340 0.007 0.000 0.235 92 R C 2.379 178.645 176.300 -0.058 0.000 1.131 92 R CA 1.985 58.004 56.100 -0.135 0.000 0.960 92 R CB -0.409 29.829 30.300 -0.104 0.000 0.856 92 R HN 0.277 nan 8.270 nan 0.000 0.436 93 T N 0.129 114.663 114.554 -0.033 0.000 2.708 93 T HA -0.200 4.154 4.350 0.007 0.000 0.266 93 T C 1.428 176.086 174.700 -0.069 0.000 1.037 93 T CA 1.352 63.437 62.100 -0.026 0.000 1.146 93 T CB -0.443 68.463 68.868 0.063 0.000 0.865 93 T HN 0.276 nan 8.240 nan 0.000 0.435 94 Y N 1.747 121.913 120.300 -0.223 0.000 2.151 94 Y HA -0.100 4.454 4.550 0.007 0.000 0.284 94 Y C 1.938 177.831 175.900 -0.012 0.000 1.166 94 Y CA 1.178 59.194 58.100 -0.140 0.000 1.163 94 Y CB -0.497 37.963 38.460 0.000 0.000 0.974 94 Y HN 0.143 nan 8.280 nan 0.000 0.511 95 L N -0.429 120.936 121.223 0.237 0.000 2.465 95 L HA -0.135 4.209 4.340 0.007 0.000 0.224 95 L C 1.354 178.246 176.870 0.037 0.000 1.145 95 L CA 0.677 55.623 54.840 0.177 0.000 0.834 95 L CB -0.231 41.910 42.059 0.137 0.000 0.944 95 L HN 0.274 nan 8.230 nan 0.000 0.451 96 L N -0.494 120.718 121.223 -0.019 0.000 2.808 96 L HA 0.199 4.543 4.340 0.007 0.000 0.246 96 L C 0.138 176.958 176.870 -0.084 0.000 1.153 96 L CA -0.318 54.496 54.840 -0.044 0.000 0.956 96 L CB 0.633 42.671 42.059 -0.036 0.000 1.270 96 L HN 0.025 nan 8.230 nan 0.000 0.528 97 V N -4.380 115.450 119.914 -0.139 0.000 3.046 97 V HA 0.493 4.617 4.120 0.007 0.000 0.316 97 V C -0.374 175.606 176.094 -0.191 0.000 1.104 97 V CA -1.098 61.099 62.300 -0.171 0.000 1.006 97 V CB 1.822 33.512 31.823 -0.223 0.000 1.058 97 V HN 0.170 nan 8.190 nan 0.000 0.440 98 D N 1.172 121.475 120.400 -0.160 0.000 2.363 98 D HA 0.008 4.652 4.640 0.007 0.000 0.240 98 D C 0.398 176.587 176.300 -0.185 0.000 1.236 98 D CA -0.321 53.596 54.000 -0.139 0.000 0.927 98 D CB 0.593 41.334 40.800 -0.099 0.000 1.150 98 D HN 0.556 nan 8.370 nan 0.000 0.458 99 N N -0.372 118.243 118.700 -0.142 0.000 2.396 99 N HA -0.090 4.654 4.740 0.007 0.000 0.180 99 N C 1.601 177.037 175.510 -0.123 0.000 1.028 99 N CA 0.830 53.793 53.050 -0.145 0.000 0.893 99 N CB -0.142 38.293 38.487 -0.087 0.000 0.967 99 N HN 0.490 nan 8.380 nan 0.000 0.440 100 T N 0.354 114.850 114.554 -0.096 0.000 2.812 100 T HA -0.053 4.301 4.350 0.007 0.000 0.264 100 T C 1.921 176.564 174.700 -0.094 0.000 1.042 100 T CA 1.262 63.321 62.100 -0.069 0.000 1.140 100 T CB -0.350 68.492 68.868 -0.042 0.000 0.870 100 T HN 0.254 nan 8.240 nan 0.000 0.445 101 T N 1.978 116.448 114.554 -0.140 0.000 2.788 101 T HA -0.073 4.281 4.350 0.007 0.000 0.268 101 T C 2.115 176.676 174.700 -0.230 0.000 1.044 101 T CA 0.963 62.949 62.100 -0.189 0.000 1.139 101 T CB -0.162 68.565 68.868 -0.235 0.000 0.867 101 T HN 0.340 nan 8.240 nan 0.000 0.454 102 R N 0.837 121.157 120.500 -0.300 0.000 2.091 102 R HA -0.106 4.238 4.340 0.007 0.000 0.238 102 R C 2.975 179.213 176.300 -0.102 0.000 1.136 102 R CA 1.871 57.737 56.100 -0.390 0.000 0.959 102 R CB -0.752 29.180 30.300 -0.612 0.000 0.856 102 R HN 0.579 nan 8.270 nan 0.000 0.437 103 T N -1.024 113.493 114.554 -0.061 0.000 2.833 103 T HA -0.104 4.250 4.350 0.007 0.000 0.269 103 T C 1.704 176.415 174.700 0.018 0.000 1.054 103 T CA 1.077 63.181 62.100 0.008 0.000 1.135 103 T CB -0.033 68.838 68.868 0.004 0.000 0.869 103 T HN 0.169 nan 8.240 nan 0.000 0.466 104 K N 0.713 121.109 120.400 -0.008 0.000 2.103 104 K HA 0.228 4.552 4.320 0.007 0.000 0.204 104 K C 2.266 178.878 176.600 0.020 0.000 1.052 104 K CA 0.933 57.242 56.287 0.036 0.000 0.945 104 K CB -0.337 32.192 32.500 0.049 0.000 0.722 104 K HN 0.308 nan 8.250 nan 0.000 0.443 105 L N 0.633 121.818 121.223 -0.064 0.000 2.141 105 L HA -0.158 4.186 4.340 0.007 0.000 0.209 105 L C 2.166 179.089 176.870 0.089 0.000 1.094 105 L CA 1.004 55.780 54.840 -0.106 0.000 0.763 105 L CB -0.326 41.572 42.059 -0.270 0.000 0.908 105 L HN 0.181 nan 8.230 nan 0.000 0.437 106 I N -0.264 120.394 120.570 0.147 0.000 2.202 106 I HA -0.245 3.929 4.170 0.007 0.000 0.242 106 I C 2.163 178.361 176.117 0.135 0.000 1.091 106 I CA 0.952 62.375 61.300 0.206 0.000 1.368 106 I CB -0.342 37.764 38.000 0.178 0.000 1.058 106 I HN 0.298 nan 8.210 nan 0.000 0.410 107 N N 0.695 119.430 118.700 0.058 0.000 2.166 107 N HA -0.207 4.537 4.740 0.007 0.000 0.186 107 N C 1.828 177.293 175.510 -0.076 0.000 1.019 107 N CA 1.351 54.406 53.050 0.007 0.000 0.856 107 N CB -0.370 38.123 38.487 0.010 0.000 0.993 107 N HN 0.363 nan 8.380 nan 0.000 0.426 108 M N -0.445 119.085 119.600 -0.117 0.000 2.117 108 M HA -0.173 4.311 4.480 0.007 0.000 0.262 108 M C 1.967 177.826 176.300 -0.735 0.000 1.065 108 M CA 1.447 56.551 55.300 -0.326 0.000 1.114 108 M CB -0.181 32.268 32.600 -0.253 0.000 1.361 108 M HN 0.077 nan 8.290 nan 0.000 0.408 109 F N 1.174 120.693 119.950 -0.719 0.000 2.134 109 F HA -0.189 4.342 4.527 0.006 0.000 0.299 109 F C 2.009 177.681 175.800 -0.214 0.000 1.097 109 F CA 1.829 59.445 58.000 -0.640 0.000 1.264 109 F CB -0.402 38.391 39.000 -0.345 0.000 1.001 109 F HN 0.069 nan 8.300 nan 0.000 0.479 110 K N 0.359 120.579 120.400 -0.300 0.000 2.063 110 K HA -0.174 4.150 4.320 0.007 0.000 0.208 110 K C 2.076 178.534 176.600 -0.238 0.000 1.048 110 K CA 1.962 58.082 56.287 -0.279 0.000 0.928 110 K CB -0.480 31.975 32.500 -0.076 0.000 0.713 110 K HN 0.373 nan 8.250 nan 0.000 0.442 111 L N -0.630 120.485 121.223 -0.181 0.000 2.291 111 L HA -0.126 4.218 4.340 0.007 0.000 0.214 111 L C 1.952 178.851 176.870 0.048 0.000 1.120 111 L CA 0.407 55.205 54.840 -0.070 0.000 0.799 111 L CB -0.367 41.665 42.059 -0.045 0.000 0.925 111 L HN 0.331 nan 8.230 nan 0.000 0.446 112 W N -0.373 120.863 121.300 -0.107 0.000 2.465 112 W HA -0.085 4.579 4.660 0.006 0.000 0.268 112 W C 2.028 178.462 176.519 -0.141 0.000 1.242 112 W CA 0.163 57.471 57.345 -0.062 0.000 1.248 112 W CB -0.504 29.017 29.460 0.102 0.000 1.118 112 W HN 0.134 nan 8.180 nan 0.000 0.587 113 L N -0.076 121.120 121.223 -0.044 0.000 2.291 113 L HA -0.093 4.251 4.340 0.007 0.000 0.214 113 L C 0.570 177.419 176.870 -0.035 0.000 1.120 113 L CA 1.479 56.267 54.840 -0.086 0.000 0.799 113 L CB -1.125 40.820 42.059 -0.191 0.000 0.925 113 L HN -0.051 nan 8.230 nan 0.000 0.446 114 N N -0.308 118.379 118.700 -0.022 0.000 2.697 114 N HA 0.145 4.889 4.740 0.007 0.000 0.253 114 N C -2.773 172.736 175.510 -0.001 0.000 1.604 114 N CA -1.342 51.699 53.050 -0.015 0.000 0.772 114 N CB 0.923 39.397 38.487 -0.022 0.000 1.267 114 N HN -0.125 nan 8.380 nan 0.000 0.510 115 P HA 0.150 nan 4.420 nan 0.000 0.267 115 P C -0.589 176.712 177.300 0.001 0.000 1.205 115 P CA 0.449 63.561 63.100 0.020 0.000 0.765 115 P CB 0.251 31.953 31.700 0.002 0.000 0.828 116 N N 1.465 120.169 118.700 0.006 0.000 2.708 116 N HA -0.255 4.489 4.740 0.007 0.000 0.249 116 N C -0.007 175.500 175.510 -0.005 0.000 1.097 116 N CA 1.109 54.158 53.050 -0.001 0.000 0.710 116 N CB -1.662 36.824 38.487 -0.003 0.000 1.032 116 N HN 0.586 nan 8.380 nan 0.000 0.551 117 D N -1.889 118.508 120.400 -0.006 0.000 2.708 117 D HA -0.194 4.450 4.640 0.007 0.000 0.236 117 D C 0.943 177.237 176.300 -0.009 0.000 1.146 117 D CA 1.663 55.658 54.000 -0.008 0.000 0.662 117 D CB -0.964 39.832 40.800 -0.007 0.000 1.059 117 D HN 0.634 nan 8.370 nan 0.000 0.428 118 T N -3.778 110.769 114.554 -0.011 0.000 3.065 118 T HA 0.370 4.724 4.350 0.007 0.000 0.252 118 T C 1.919 176.611 174.700 -0.013 0.000 1.099 118 T CA 0.765 62.857 62.100 -0.013 0.000 1.063 118 T CB 0.399 69.256 68.868 -0.018 0.000 0.948 118 T HN 1.044 nan 8.240 nan 0.000 0.506 119 G N 1.259 110.051 108.800 -0.013 0.000 2.155 119 G HA2 -0.208 3.756 3.960 0.007 0.000 0.257 119 G HA3 -0.208 3.756 3.960 0.007 0.000 0.257 119 G C -0.151 174.742 174.900 -0.012 0.000 0.983 119 G CA 0.384 45.477 45.100 -0.011 0.000 0.676 119 G HN 0.647 nan 8.290 nan 0.000 0.528 120 L N 0.433 121.646 121.223 -0.017 0.000 2.372 120 L HA 0.439 4.783 4.340 0.007 0.000 0.274 120 L C -2.233 174.621 176.870 -0.027 0.000 0.988 120 L CA -2.327 52.501 54.840 -0.019 0.000 0.833 120 L CB 2.329 44.373 42.059 -0.024 0.000 1.236 120 L HN -0.186 nan 8.230 nan 0.000 0.410 121 P HA -0.080 nan 4.420 nan 0.000 0.264 121 P C 0.523 177.781 177.300 -0.070 0.000 1.179 121 P CA -0.179 62.914 63.100 -0.011 0.000 0.763 121 P CB 0.728 32.444 31.700 0.026 0.000 0.806 122 L N 3.524 124.664 121.223 -0.138 0.000 2.083 122 L HA 0.037 4.381 4.340 0.007 0.000 0.209 122 L C 0.395 176.870 176.870 -0.657 0.000 1.083 122 L CA 1.892 56.461 54.840 -0.451 0.000 0.752 122 L CB -0.459 41.197 42.059 -0.672 0.000 0.899 122 L HN 0.232 nan 8.230 nan 0.000 0.433 123 F N -1.087 118.820 119.950 -0.071 0.000 2.639 123 F HA 0.375 4.906 4.527 0.006 0.000 0.339 123 F C 0.642 176.439 175.800 -0.006 0.000 1.071 123 F CA -1.400 56.567 58.000 -0.056 0.000 0.994 123 F CB 0.271 39.202 39.000 -0.115 0.000 1.341 123 F HN -0.289 nan 8.300 nan 0.000 0.498 124 E N 0.490 120.832 120.200 0.237 0.000 2.608 124 E HA -0.031 4.323 4.350 0.007 0.000 0.259 124 E C 1.097 177.772 176.600 0.126 0.000 0.951 124 E CA 0.493 56.975 56.400 0.137 0.000 0.945 124 E CB 0.490 30.261 29.700 0.118 0.000 0.916 124 E HN 0.903 nan 8.360 nan 0.000 0.477 125 G N 2.721 111.572 108.800 0.085 0.000 2.475 125 G HA2 -0.359 3.605 3.960 0.007 0.000 0.220 125 G HA3 -0.359 3.605 3.960 0.007 0.000 0.220 125 G C 1.542 176.481 174.900 0.065 0.000 1.125 125 G CA 1.038 46.183 45.100 0.075 0.000 0.755 125 G HN 0.529 nan 8.290 nan 0.000 0.565 126 S N 0.703 116.430 115.700 0.045 0.000 2.356 126 S HA 0.016 4.489 4.470 0.007 0.000 0.223 126 S C 2.760 177.353 174.600 -0.011 0.000 1.032 126 S CA 1.710 59.915 58.200 0.009 0.000 1.005 126 S CB -0.498 62.703 63.200 0.001 0.000 0.867 126 S HN 0.604 nan 8.310 nan 0.000 0.449 127 A N 1.594 124.437 122.820 0.038 0.000 1.877 127 A HA 0.028 4.352 4.320 0.007 0.000 0.216 127 A C 2.256 179.897 177.584 0.094 0.000 1.186 127 A CA 1.584 53.654 52.037 0.055 0.000 0.620 127 A CB -0.923 18.127 19.000 0.083 0.000 0.822 127 A HN 0.585 nan 8.150 nan 0.000 0.443 128 L N -0.839 120.493 121.223 0.181 0.000 2.083 128 L HA -0.211 4.133 4.340 0.007 0.000 0.209 128 L C 2.595 179.618 176.870 0.255 0.000 1.083 128 L CA 1.646 56.688 54.840 0.336 0.000 0.752 128 L CB -0.640 41.616 42.059 0.329 0.000 0.899 128 L HN 0.496 nan 8.230 nan 0.000 0.433 129 E N 0.157 120.422 120.200 0.107 0.000 2.072 129 E HA -0.201 4.153 4.350 0.007 0.000 0.191 129 E C 2.200 178.766 176.600 -0.057 0.000 0.985 129 E CA 0.966 57.392 56.400 0.044 0.000 0.801 129 E CB 0.055 29.757 29.700 0.003 0.000 0.750 129 E HN 0.401 nan 8.360 nan 0.000 0.452 130 K N 0.478 120.761 120.400 -0.196 0.000 2.097 130 K HA -0.107 4.217 4.320 0.007 0.000 0.206 130 K C 2.136 178.573 176.600 -0.271 0.000 1.049 130 K CA 0.926 56.920 56.287 -0.489 0.000 0.933 130 K CB -0.068 31.717 32.500 -1.191 0.000 0.717 130 K HN 0.137 nan 8.250 nan 0.000 0.442 131 I N 0.920 121.449 120.570 -0.067 0.000 2.252 131 I HA -0.252 3.922 4.170 0.007 0.000 0.245 131 I C 2.579 178.542 176.117 -0.256 0.000 1.102 131 I CA 1.154 62.430 61.300 -0.040 0.000 1.385 131 I CB -0.167 37.629 38.000 -0.341 0.000 1.064 131 I HN 0.264 nan 8.210 nan 0.000 0.414 132 E N 0.873 120.934 120.200 -0.233 0.000 2.077 132 E HA -0.284 4.070 4.350 0.007 0.000 0.193 132 E C 2.181 178.724 176.600 -0.095 0.000 0.989 132 E CA 1.390 57.689 56.400 -0.168 0.000 0.800 132 E CB 0.034 29.802 29.700 0.113 0.000 0.746 132 E HN 0.518 nan 8.360 nan 0.000 0.452 133 Q N -0.391 119.385 119.800 -0.040 0.000 2.050 133 Q HA -0.192 4.152 4.340 0.007 0.000 0.202 133 Q C 2.118 178.121 176.000 0.004 0.000 0.980 133 Q CA 1.673 57.464 55.803 -0.020 0.000 0.840 133 Q CB -0.360 28.366 28.738 -0.020 0.000 0.898 133 Q HN 0.357 nan 8.270 nan 0.000 0.424 134 F N 1.475 121.388 119.950 -0.061 0.000 2.095 134 F HA -0.191 4.340 4.527 0.007 0.000 0.298 134 F C 1.756 177.463 175.800 -0.156 0.000 1.104 134 F CA 1.288 59.267 58.000 -0.035 0.000 1.232 134 F CB -0.256 38.803 39.000 0.099 0.000 0.987 134 F HN -0.048 nan 8.300 nan 0.000 0.475 135 L N -0.029 120.910 121.223 -0.473 0.000 2.083 135 L HA -0.239 4.105 4.340 0.007 0.000 0.209 135 L C 2.564 179.193 176.870 -0.402 0.000 1.083 135 L CA 1.443 55.920 54.840 -0.605 0.000 0.752 135 L CB -0.704 41.106 42.059 -0.416 0.000 0.899 135 L HN 0.223 nan 8.230 nan 0.000 0.433 136 I N -0.353 120.070 120.570 -0.245 0.000 2.179 136 I HA -0.268 3.906 4.170 0.007 0.000 0.242 136 I C 2.257 178.271 176.117 -0.171 0.000 1.088 136 I CA 1.114 62.322 61.300 -0.153 0.000 1.357 136 I CB -0.261 37.687 38.000 -0.086 0.000 1.051 136 I HN 0.163 nan 8.210 nan 0.000 0.409 137 K N 0.845 121.126 120.400 -0.198 0.000 2.515 137 K HA 0.038 4.362 4.320 0.007 0.000 0.196 137 K C 1.255 177.715 176.600 -0.234 0.000 1.038 137 K CA 0.731 56.920 56.287 -0.163 0.000 0.967 137 K CB -0.144 32.302 32.500 -0.090 0.000 0.780 137 K HN 0.305 nan 8.250 nan 0.000 0.483 138 A N 0.217 122.808 122.820 -0.383 0.000 2.535 138 A HA 0.188 4.512 4.320 0.007 0.000 0.273 138 A C 0.193 177.667 177.584 -0.183 0.000 1.267 138 A CA -0.150 51.678 52.037 -0.347 0.000 0.940 138 A CB 0.067 18.653 19.000 -0.689 0.000 1.101 138 A HN 0.107 nan 8.150 nan 0.000 0.521 139 S N -1.434 114.178 115.700 -0.146 0.000 3.614 139 S HA -0.239 4.235 4.470 0.007 0.000 0.360 139 S C 0.915 175.478 174.600 -0.063 0.000 1.023 139 S CA 0.886 59.038 58.200 -0.080 0.000 1.114 139 S CB -1.771 61.402 63.200 -0.045 0.000 0.907 139 S HN 1.632 nan 8.310 nan 0.000 0.470 140 A N -1.223 121.535 122.820 -0.104 0.000 2.456 140 A HA 0.761 5.085 4.320 0.007 0.000 0.237 140 A C 0.593 178.153 177.584 -0.041 0.000 1.217 140 A CA 0.764 52.770 52.037 -0.052 0.000 0.962 140 A CB 0.701 19.663 19.000 -0.064 0.000 1.079 140 A HN 1.547 nan 8.150 nan 0.000 0.536 141 A N -0.651 122.131 122.820 -0.063 0.000 2.539 141 A HA 0.784 5.108 4.320 0.007 0.000 0.296 141 A C 0.011 177.584 177.584 -0.019 0.000 1.073 141 A CA -0.012 52.012 52.037 -0.021 0.000 0.700 141 A CB 0.636 19.619 19.000 -0.029 0.000 1.296 141 A HN 1.283 nan 8.150 nan 0.000 0.405 142 A N 0.154 122.977 122.820 0.005 0.000 2.296 142 A HA 0.709 5.033 4.320 0.007 0.000 0.264 142 A C 0.628 178.213 177.584 0.002 0.000 1.097 142 A CA 0.407 52.445 52.037 0.002 0.000 0.811 142 A CB -0.163 18.843 19.000 0.010 0.000 1.072 142 A HN 1.906 nan 8.150 nan 0.000 0.495 143 L N -1.337 119.885 121.223 -0.001 0.000 4.237 143 L HA -0.143 4.201 4.340 0.007 0.000 0.393 143 L C 0.554 177.418 176.870 -0.011 0.000 0.985 143 L CA 0.110 54.949 54.840 -0.002 0.000 1.384 143 L CB -2.387 39.674 42.059 0.004 0.000 1.965 143 L HN 1.060 nan 8.230 nan 0.000 0.544 144 E N 0.000 120.191 120.200 -0.015 0.000 2.725 144 E HA 0.000 4.354 4.350 0.007 0.000 0.291 144 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 144 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440