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 3fc9_1_E DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI RENLIHASDS EDSAVDEISI WFP 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.907 176.870 0.061 0.000 1.165 1 L CA 0.000 54.874 54.840 0.057 0.000 0.813 1 L CB 0.000 42.085 42.059 0.043 0.000 0.961 2 Q N 2.847 122.695 119.800 0.079 0.000 2.240 2 Q HA 0.741 5.081 4.340 -0.000 0.000 0.260 2 Q C -0.757 175.286 176.000 0.071 0.000 1.018 2 Q CA -1.015 54.827 55.803 0.065 0.000 0.898 2 Q CB 2.309 31.082 28.738 0.057 0.000 1.301 2 Q HN 0.437 nan 8.270 nan 0.000 0.469 3 R N -0.155 120.376 120.500 0.052 0.000 2.750 3 R HA 0.652 4.992 4.340 -0.000 0.000 0.281 3 R C -0.953 175.369 176.300 0.037 0.000 0.972 3 R CA -0.539 55.589 56.100 0.047 0.000 0.912 3 R CB 2.331 32.649 30.300 0.029 0.000 1.187 3 R HN 0.532 nan 8.270 nan 0.000 0.464 4 T N 1.239 115.814 114.554 0.036 0.000 2.883 4 T HA 0.451 4.801 4.350 -0.000 0.000 0.301 4 T C -1.674 173.061 174.700 0.059 0.000 1.158 4 T CA -0.683 61.438 62.100 0.034 0.000 1.007 4 T CB 1.482 70.340 68.868 -0.017 0.000 1.186 4 T HN 0.409 nan 8.240 nan 0.000 0.499 5 L N 4.232 125.510 121.223 0.092 0.000 2.282 5 L HA 0.826 5.166 4.340 -0.000 0.000 0.288 5 L C -1.102 175.837 176.870 0.115 0.000 1.033 5 L CA -0.463 54.454 54.840 0.129 0.000 0.807 5 L CB 1.091 43.291 42.059 0.234 0.000 1.209 5 L HN 0.473 nan 8.230 nan 0.000 0.423 6 V N 6.248 126.212 119.914 0.085 0.000 2.513 6 V HA 0.440 4.560 4.120 -0.000 0.000 0.299 6 V C -0.050 176.049 176.094 0.009 0.000 1.035 6 V CA -0.575 61.777 62.300 0.086 0.000 0.889 6 V CB 1.804 33.743 31.823 0.194 0.000 0.988 6 V HN 0.599 nan 8.190 nan 0.000 0.440 7 L N 5.146 126.381 121.223 0.021 0.000 2.317 7 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 7 L C -0.683 176.183 176.870 -0.006 0.000 1.024 7 L CA -0.697 54.069 54.840 -0.124 0.000 0.810 7 L CB 1.859 43.760 42.059 -0.263 0.000 1.240 7 L HN 0.405 nan 8.230 nan 0.000 0.427 8 I N 3.430 124.006 120.570 0.011 0.000 2.291 8 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 8 I C 0.421 176.619 176.117 0.135 0.000 1.050 8 I CA -0.456 60.890 61.300 0.077 0.000 1.245 8 I CB 0.820 38.867 38.000 0.079 0.000 1.405 8 I HN 0.591 nan 8.210 nan 0.000 0.478 9 K N 7.220 127.678 120.400 0.097 0.000 2.149 9 K HA 0.176 4.496 4.320 -0.000 0.000 0.245 9 K C -1.477 175.216 176.600 0.154 0.000 1.024 9 K CA -1.232 55.074 56.287 0.033 0.000 0.899 9 K CB 0.265 32.794 32.500 0.047 0.000 1.038 9 K HN 0.196 nan 8.250 nan 0.000 0.496 10 P HA -0.200 nan 4.420 nan 0.000 0.218 10 P C 0.483 177.963 177.300 0.301 0.000 1.148 10 P CA 1.363 64.507 63.100 0.074 0.000 0.822 10 P CB 0.038 31.618 31.700 -0.200 0.000 0.784 11 D N -0.296 120.335 120.400 0.386 0.000 2.264 11 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 11 D C 1.705 178.136 176.300 0.219 0.000 0.966 11 D CA 1.239 55.441 54.000 0.336 0.000 0.864 11 D CB -1.057 39.944 40.800 0.334 0.000 0.933 11 D HN 0.110 nan 8.370 nan 0.000 0.499 12 A N -0.063 122.876 122.820 0.199 0.000 1.969 12 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 12 A C 1.894 179.458 177.584 -0.034 0.000 1.169 12 A CA 0.749 52.809 52.037 0.038 0.000 0.635 12 A CB -0.871 18.093 19.000 -0.060 0.000 0.810 12 A HN 0.202 nan 8.150 nan 0.000 0.445 13 F N -0.495 119.501 119.950 0.077 0.000 2.187 13 F HA 0.025 4.552 4.527 -0.000 0.000 0.295 13 F C 2.292 178.134 175.800 0.070 0.000 1.091 13 F CA 1.313 59.361 58.000 0.080 0.000 1.308 13 F CB -0.401 38.656 39.000 0.095 0.000 1.030 13 F HN 0.238 nan 8.300 nan 0.000 0.487 14 E N 0.853 121.212 120.200 0.265 0.000 2.118 14 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 14 E C 1.716 178.383 176.600 0.111 0.000 0.992 14 E CA 1.405 57.905 56.400 0.166 0.000 0.804 14 E CB -0.076 29.715 29.700 0.151 0.000 0.741 14 E HN 0.252 nan 8.360 nan 0.000 0.458 15 R N -0.730 119.827 120.500 0.094 0.000 2.359 15 R HA 0.250 4.590 4.340 -0.000 0.000 0.231 15 R C -0.078 176.239 176.300 0.027 0.000 0.913 15 R CA 0.622 56.754 56.100 0.053 0.000 1.075 15 R CB 0.411 30.737 30.300 0.045 0.000 1.087 15 R HN -0.052 nan 8.270 nan 0.000 0.515 16 S N 0.629 116.343 115.700 0.023 0.000 3.698 16 S HA -0.125 4.345 4.470 -0.000 0.000 0.338 16 S C 0.360 174.935 174.600 -0.041 0.000 1.089 16 S CA 0.466 58.662 58.200 -0.008 0.000 0.991 16 S CB -1.338 61.868 63.200 0.011 0.000 0.909 16 S HN 0.400 nan 8.310 nan 0.000 0.485 17 L N -0.311 120.871 121.223 -0.069 0.000 2.910 17 L HA 0.188 4.527 4.340 -0.000 0.000 0.252 17 L C 1.762 178.563 176.870 -0.115 0.000 1.195 17 L CA -0.106 54.693 54.840 -0.068 0.000 1.003 17 L CB 0.280 42.318 42.059 -0.036 0.000 1.328 17 L HN 0.297 nan 8.230 nan 0.000 0.540 18 V N 0.456 120.248 119.914 -0.202 0.000 2.295 18 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 18 V C 2.681 178.704 176.094 -0.118 0.000 1.049 18 V CA 2.187 64.333 62.300 -0.257 0.000 1.024 18 V CB -0.636 30.932 31.823 -0.426 0.000 0.648 18 V HN 0.569 nan 8.190 nan 0.000 0.447 19 A N -0.098 122.673 122.820 -0.081 0.000 1.929 19 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 19 A C 2.178 179.748 177.584 -0.024 0.000 1.176 19 A CA 1.629 53.644 52.037 -0.036 0.000 0.628 19 A CB -0.466 18.518 19.000 -0.027 0.000 0.816 19 A HN 0.541 nan 8.150 nan 0.000 0.444 20 E N 0.631 120.812 120.200 -0.031 0.000 2.070 20 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 20 E C 1.609 178.199 176.600 -0.018 0.000 1.004 20 E CA 1.917 58.304 56.400 -0.021 0.000 0.805 20 E CB -0.413 29.274 29.700 -0.022 0.000 0.744 20 E HN 0.648 nan 8.360 nan 0.000 0.451 21 I N -0.451 120.106 120.570 -0.023 0.000 2.233 21 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 21 I C 2.566 178.683 176.117 -0.000 0.000 1.093 21 I CA 1.064 62.356 61.300 -0.014 0.000 1.380 21 I CB -0.250 37.742 38.000 -0.014 0.000 1.067 21 I HN 0.152 nan 8.210 nan 0.000 0.413 22 M N 0.398 120.011 119.600 0.021 0.000 2.213 22 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 22 M C 2.287 178.610 176.300 0.038 0.000 1.062 22 M CA 1.901 57.244 55.300 0.072 0.000 1.105 22 M CB -0.702 31.959 32.600 0.100 0.000 1.385 22 M HN 0.396 nan 8.290 nan 0.000 0.417 23 G N 0.025 108.834 108.800 0.016 0.000 2.408 23 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 23 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 23 G C 1.577 176.475 174.900 -0.004 0.000 1.150 23 G CA 0.527 45.632 45.100 0.008 0.000 0.776 23 G HN 0.371 nan 8.290 nan 0.000 0.542 24 R N -0.171 120.321 120.500 -0.013 0.000 2.096 24 R HA 0.089 4.429 4.340 -0.000 0.000 0.235 24 R C 2.484 178.770 176.300 -0.024 0.000 1.127 24 R CA 0.976 57.066 56.100 -0.016 0.000 0.968 24 R CB -0.291 29.997 30.300 -0.019 0.000 0.861 24 R HN 0.399 nan 8.270 nan 0.000 0.440 25 I N 0.120 120.651 120.570 -0.066 0.000 2.286 25 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 25 I C 2.463 178.554 176.117 -0.044 0.000 1.104 25 I CA 1.052 62.273 61.300 -0.132 0.000 1.397 25 I CB -0.247 37.475 38.000 -0.463 0.000 1.072 25 I HN 0.232 nan 8.210 nan 0.000 0.417 26 E N 1.663 121.849 120.200 -0.023 0.000 2.118 26 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 26 E C 1.983 178.587 176.600 0.006 0.000 0.992 26 E CA 1.234 57.649 56.400 0.025 0.000 0.804 26 E CB 0.138 29.865 29.700 0.046 0.000 0.741 26 E HN 0.350 nan 8.360 nan 0.000 0.458 27 K N 0.012 120.411 120.400 -0.002 0.000 2.432 27 K HA -0.092 4.228 4.320 -0.000 0.000 0.196 27 K C 1.731 178.312 176.600 -0.033 0.000 1.038 27 K CA 0.626 56.903 56.287 -0.016 0.000 0.986 27 K CB 0.134 32.627 32.500 -0.011 0.000 0.782 27 K HN -0.115 nan 8.250 nan 0.000 0.485 28 K N 1.093 121.481 120.400 -0.019 0.000 2.404 28 K HA 0.023 4.343 4.320 -0.000 0.000 0.194 28 K C 0.001 176.436 176.600 -0.275 0.000 1.023 28 K CA 0.286 56.538 56.287 -0.060 0.000 1.094 28 K CB -0.191 32.383 32.500 0.123 0.000 0.841 28 K HN 0.136 nan 8.250 nan 0.000 0.523 29 N N -0.547 118.038 118.700 -0.191 0.000 2.862 29 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 29 N C -1.245 174.051 175.510 -0.358 0.000 1.116 29 N CA -0.103 52.805 53.050 -0.237 0.000 0.727 29 N CB -1.098 37.243 38.487 -0.242 0.000 1.083 29 N HN 0.055 nan 8.380 nan 0.000 0.555 30 F N 1.074 120.988 119.950 -0.061 0.000 2.375 30 F HA 0.431 4.958 4.527 -0.000 0.000 0.333 30 F C 0.980 176.819 175.800 0.065 0.000 1.104 30 F CA -0.141 57.841 58.000 -0.030 0.000 1.149 30 F CB 0.807 39.725 39.000 -0.136 0.000 1.190 30 F HN -0.232 nan 8.300 nan 0.000 0.533 31 K N 3.078 123.669 120.400 0.318 0.000 2.164 31 K HA 0.454 4.774 4.320 -0.000 0.000 0.258 31 K C -0.473 176.300 176.600 0.289 0.000 0.951 31 K CA -0.520 55.910 56.287 0.238 0.000 0.844 31 K CB 1.887 34.463 32.500 0.126 0.000 1.099 31 K HN 0.560 nan 8.250 nan 0.000 0.435 32 I N 2.990 123.672 120.570 0.186 0.000 2.421 32 I HA -0.064 4.106 4.170 -0.000 0.000 0.291 32 I C 1.495 177.586 176.117 -0.043 0.000 1.089 32 I CA -0.120 61.178 61.300 -0.002 0.000 1.354 32 I CB 0.638 38.615 38.000 -0.038 0.000 1.413 32 I HN 0.269 nan 8.210 nan 0.000 0.513 33 V N 5.001 124.853 119.914 -0.102 0.000 2.446 33 V HA -0.046 4.074 4.120 -0.000 0.000 0.244 33 V C 0.814 176.801 176.094 -0.179 0.000 1.039 33 V CA 1.354 63.587 62.300 -0.112 0.000 1.045 33 V CB 0.101 31.857 31.823 -0.112 0.000 0.681 33 V HN 0.932 nan 8.190 nan 0.000 0.459 34 S N -1.252 114.272 115.700 -0.294 0.000 2.611 34 S HA 0.722 5.192 4.470 -0.000 0.000 0.268 34 S C -0.985 173.451 174.600 -0.273 0.000 1.156 34 S CA -0.705 57.309 58.200 -0.309 0.000 0.817 34 S CB 2.472 65.398 63.200 -0.456 0.000 1.122 34 S HN 0.197 nan 8.310 nan 0.000 0.466 35 M N 1.251 120.869 119.600 0.028 0.000 2.333 35 M HA 0.569 5.049 4.480 -0.000 0.000 0.286 35 M C -2.280 174.205 176.300 0.308 0.000 1.113 35 M CA -0.210 55.218 55.300 0.213 0.000 0.959 35 M CB 1.819 34.455 32.600 0.061 0.000 1.776 35 M HN 0.930 nan 8.290 nan 0.000 0.492 36 K N 3.543 124.137 120.400 0.323 0.000 2.422 36 K HA 0.605 4.925 4.320 -0.000 0.000 0.251 36 K C -2.179 174.435 176.600 0.023 0.000 0.933 36 K CA -0.615 55.701 56.287 0.048 0.000 0.798 36 K CB 1.885 34.267 32.500 -0.197 0.000 1.238 36 K HN 0.646 nan 8.250 nan 0.000 0.428 37 F N 3.923 123.735 119.950 -0.229 0.000 2.427 37 F HA 0.507 5.034 4.527 -0.000 0.000 0.346 37 F C -1.625 174.003 175.800 -0.286 0.000 1.120 37 F CA -0.537 57.392 58.000 -0.117 0.000 1.033 37 F CB 0.772 39.751 39.000 -0.034 0.000 1.126 37 F HN 0.483 nan 8.300 nan 0.000 0.462 38 W N 5.614 126.427 121.300 -0.811 0.000 2.338 38 W HA 0.307 4.967 4.660 -0.000 0.000 0.315 38 W C 1.174 177.137 176.519 -0.927 0.000 1.005 38 W CA -0.608 56.363 57.345 -0.624 0.000 1.380 38 W CB 1.334 30.603 29.460 -0.319 0.000 1.235 38 W HN 0.666 nan 8.180 nan 0.000 0.409 39 S N 1.307 116.657 115.700 -0.584 0.000 2.420 39 S HA -0.164 4.306 4.470 -0.000 0.000 0.237 39 S C 0.645 175.103 174.600 -0.238 0.000 1.023 39 S CA 1.056 59.032 58.200 -0.373 0.000 0.991 39 S CB 0.069 63.262 63.200 -0.012 0.000 0.792 39 S HN 0.472 nan 8.310 nan 0.000 0.488 40 K N 0.171 120.496 120.400 -0.126 0.000 2.606 40 K HA 0.546 4.866 4.320 -0.000 0.000 0.259 40 K C -1.161 175.432 176.600 -0.011 0.000 1.001 40 K CA -0.213 56.019 56.287 -0.092 0.000 0.881 40 K CB 1.558 34.018 32.500 -0.067 0.000 1.288 40 K HN 0.241 nan 8.250 nan 0.000 0.452 41 A N 4.521 127.290 122.820 -0.085 0.000 2.462 41 A HA 0.393 4.713 4.320 -0.000 0.000 0.243 41 A C -2.326 175.166 177.584 -0.153 0.000 1.076 41 A CA -0.942 50.994 52.037 -0.168 0.000 0.773 41 A CB -0.291 18.536 19.000 -0.288 0.000 1.010 41 A HN 0.422 nan 8.150 nan 0.000 0.493 42 P HA 0.167 nan 4.420 nan 0.000 0.271 42 P C 0.724 177.913 177.300 -0.186 0.000 1.226 42 P CA -0.288 62.727 63.100 -0.142 0.000 0.765 42 P CB 0.574 32.198 31.700 -0.126 0.000 0.835 43 R N 3.994 124.417 120.500 -0.129 0.000 2.211 43 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 43 R C 1.647 177.876 176.300 -0.118 0.000 1.144 43 R CA 1.293 57.322 56.100 -0.119 0.000 0.992 43 R CB -0.240 30.012 30.300 -0.081 0.000 0.869 43 R HN 0.505 nan 8.270 nan 0.000 0.462 44 N N 0.295 118.917 118.700 -0.130 0.000 2.188 44 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 44 N C 1.773 177.168 175.510 -0.193 0.000 1.018 44 N CA 1.013 53.989 53.050 -0.123 0.000 0.858 44 N CB 0.059 38.480 38.487 -0.109 0.000 0.989 44 N HN 0.259 nan 8.380 nan 0.000 0.426 45 L N 0.933 121.955 121.223 -0.335 0.000 2.056 45 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 45 L C 2.313 178.935 176.870 -0.413 0.000 1.078 45 L CA 0.591 55.096 54.840 -0.558 0.000 0.749 45 L CB -0.410 41.026 42.059 -1.038 0.000 0.901 45 L HN 0.161 nan 8.230 nan 0.000 0.433 46 I N 0.331 120.738 120.570 -0.271 0.000 2.163 46 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 46 I C 2.423 178.584 176.117 0.073 0.000 1.085 46 I CA 1.718 62.977 61.300 -0.067 0.000 1.347 46 I CB -1.081 36.872 38.000 -0.079 0.000 1.044 46 I HN 0.351 nan 8.210 nan 0.000 0.408 47 E N -0.028 120.195 120.200 0.037 0.000 2.106 47 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 47 E C 2.246 178.960 176.600 0.191 0.000 0.984 47 E CA 0.732 57.258 56.400 0.210 0.000 0.806 47 E CB 0.016 29.844 29.700 0.213 0.000 0.750 47 E HN 0.399 nan 8.360 nan 0.000 0.458 48 Q N -0.014 119.803 119.800 0.027 0.000 2.002 48 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 48 Q C 2.093 178.088 176.000 -0.008 0.000 0.988 48 Q CA 1.846 57.632 55.803 -0.028 0.000 0.843 48 Q CB -0.719 27.930 28.738 -0.148 0.000 0.908 48 Q HN 0.459 nan 8.270 nan 0.000 0.420 49 H N -0.854 118.120 119.070 -0.160 0.000 2.289 49 H HA -0.187 4.369 4.556 -0.000 0.000 0.294 49 H C 0.777 176.012 175.328 -0.155 0.000 1.095 49 H CA 2.080 58.011 56.048 -0.195 0.000 1.256 49 H CB -0.204 29.418 29.762 -0.234 0.000 1.359 49 H HN 0.267 nan 8.280 nan 0.000 0.487 50 Y N 0.968 121.377 120.300 0.182 0.000 2.583 50 Y HA 0.082 4.632 4.550 -0.000 0.000 0.294 50 Y C 1.754 177.896 175.900 0.404 0.000 1.170 50 Y CA -0.197 58.058 58.100 0.257 0.000 1.265 50 Y CB 0.182 38.767 38.460 0.207 0.000 1.119 50 Y HN 0.365 nan 8.280 nan 0.000 0.522 51 K N -0.103 120.494 120.400 0.328 0.000 2.286 51 K HA -0.241 4.079 4.320 -0.000 0.000 0.203 51 K C 0.882 177.554 176.600 0.119 0.000 1.045 51 K CA 1.963 58.367 56.287 0.194 0.000 0.935 51 K CB -0.210 32.335 32.500 0.075 0.000 0.737 51 K HN 0.412 nan 8.250 nan 0.000 0.460 52 E N 0.320 120.636 120.200 0.192 0.000 2.478 52 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 52 E C 0.980 177.559 176.600 -0.035 0.000 1.046 52 E CA 0.534 56.968 56.400 0.057 0.000 0.870 52 E CB 0.043 29.760 29.700 0.029 0.000 0.818 52 E HN 0.562 nan 8.360 nan 0.000 0.527 53 H N -1.182 117.968 119.070 0.133 0.000 2.755 53 H HA 0.116 4.672 4.556 -0.000 0.000 0.273 53 H C 2.032 177.199 175.328 -0.269 0.000 1.055 53 H CA 0.575 56.690 56.048 0.112 0.000 1.191 53 H CB 0.675 30.693 29.762 0.425 0.000 1.536 53 H HN 0.134 nan 8.280 nan 0.000 0.529 54 S N 1.360 116.708 115.700 -0.587 0.000 2.389 54 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 54 S C 1.502 175.638 174.600 -0.774 0.000 1.052 54 S CA 1.353 58.757 58.200 -1.327 0.000 1.053 54 S CB -0.127 62.658 63.200 -0.692 0.000 0.886 54 S HN 0.378 nan 8.310 nan 0.000 0.456 55 E N 1.201 121.161 120.200 -0.399 0.000 2.476 55 E HA 0.165 4.515 4.350 -0.000 0.000 0.191 55 E C 0.058 176.531 176.600 -0.212 0.000 1.064 55 E CA 0.163 56.413 56.400 -0.251 0.000 0.866 55 E CB -0.064 29.532 29.700 -0.172 0.000 0.952 55 E HN 0.644 nan 8.360 nan 0.000 0.492 56 Q N 0.371 120.010 119.800 -0.268 0.000 2.230 56 Q HA 0.160 4.500 4.340 -0.000 0.000 0.253 56 Q C 1.327 177.152 176.000 -0.292 0.000 0.919 56 Q CA -0.130 55.461 55.803 -0.353 0.000 0.908 56 Q CB 1.754 30.054 28.738 -0.730 0.000 1.245 56 Q HN 0.064 nan 8.270 nan 0.000 0.437 57 S N 1.444 117.022 115.700 -0.204 0.000 2.383 57 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 57 S C 1.567 176.168 174.600 0.002 0.000 1.030 57 S CA 1.714 59.881 58.200 -0.055 0.000 1.002 57 S CB -0.636 62.571 63.200 0.011 0.000 0.829 57 S HN 0.715 nan 8.310 nan 0.000 0.467 58 Y N -0.201 120.156 120.300 0.095 0.000 2.578 58 Y HA 0.383 4.933 4.550 -0.000 0.000 0.297 58 Y C 1.623 177.566 175.900 0.072 0.000 1.176 58 Y CA -1.100 57.037 58.100 0.062 0.000 1.315 58 Y CB -1.035 37.447 38.460 0.037 0.000 1.031 58 Y HN 0.230 nan 8.280 nan 0.000 0.524 59 F N 1.713 121.567 119.950 -0.160 0.000 2.102 59 F HA -0.205 4.322 4.527 0.000 0.000 0.298 59 F C 2.125 177.922 175.800 -0.005 0.000 1.105 59 F CA 1.955 59.908 58.000 -0.079 0.000 1.239 59 F CB -0.303 38.625 39.000 -0.119 0.000 0.991 59 F HN 0.104 nan 8.300 nan 0.000 0.474 60 N N 0.395 119.132 118.700 0.063 0.000 2.058 60 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 60 N C 1.453 176.929 175.510 -0.058 0.000 1.037 60 N CA 1.748 54.783 53.050 -0.025 0.000 0.848 60 N CB -0.529 37.989 38.487 0.051 0.000 1.021 60 N HN 0.354 nan 8.380 nan 0.000 0.422 61 D N 1.397 121.802 120.400 0.008 0.000 2.149 61 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 61 D C 2.092 178.396 176.300 0.008 0.000 1.001 61 D CA 0.749 54.760 54.000 0.018 0.000 0.849 61 D CB -0.318 40.510 40.800 0.046 0.000 0.939 61 D HN 0.185 nan 8.370 nan 0.000 0.449 62 L N 0.892 122.100 121.223 -0.025 0.000 2.017 62 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 62 L C 2.278 179.058 176.870 -0.150 0.000 1.073 62 L CA 1.585 56.381 54.840 -0.073 0.000 0.745 62 L CB -0.754 41.201 42.059 -0.173 0.000 0.894 62 L HN 0.025 nan 8.230 nan 0.000 0.432 63 C N 0.126 119.247 119.300 -0.299 0.000 2.435 63 C HA -0.106 4.354 4.460 -0.000 0.000 0.279 63 C C 2.344 177.246 174.990 -0.146 0.000 1.321 63 C CA 0.646 59.495 59.018 -0.281 0.000 1.752 63 C CB -1.175 26.324 27.740 -0.402 0.000 1.959 63 C HN 0.590 nan 8.230 nan 0.000 0.500 64 D N 0.045 120.396 120.400 -0.082 0.000 2.144 64 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 64 D C 1.738 178.059 176.300 0.034 0.000 0.984 64 D CA 1.065 55.051 54.000 -0.023 0.000 0.834 64 D CB -0.456 40.346 40.800 0.002 0.000 0.955 64 D HN 0.619 nan 8.370 nan 0.000 0.465 65 F N 0.898 120.794 119.950 -0.091 0.000 2.113 65 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 65 F C 2.126 177.886 175.800 -0.067 0.000 1.103 65 F CA 0.868 58.825 58.000 -0.071 0.000 1.248 65 F CB 0.004 38.959 39.000 -0.075 0.000 0.999 65 F HN -0.219 nan 8.300 nan 0.000 0.475 66 M N 1.031 120.388 119.600 -0.405 0.000 2.629 66 M HA -0.044 4.436 4.480 -0.000 0.000 0.257 66 M C 1.532 177.637 176.300 -0.324 0.000 1.071 66 M CA 0.940 55.946 55.300 -0.490 0.000 1.077 66 M CB -1.022 31.420 32.600 -0.264 0.000 1.423 66 M HN 0.339 nan 8.290 nan 0.000 0.508 67 V N -3.282 116.497 119.914 -0.224 0.000 3.380 67 V HA 0.185 4.305 4.120 -0.000 0.000 0.307 67 V C 1.730 177.748 176.094 -0.127 0.000 1.434 67 V CA 0.614 62.815 62.300 -0.165 0.000 1.075 67 V CB -0.600 31.151 31.823 -0.120 0.000 0.954 67 V HN 0.372 nan 8.190 nan 0.000 0.444 68 S N 0.153 115.781 115.700 -0.121 0.000 2.481 68 S HA 0.463 4.933 4.470 -0.000 0.000 0.231 68 S C 0.981 175.548 174.600 -0.055 0.000 0.996 68 S CA 0.864 59.041 58.200 -0.038 0.000 0.942 68 S CB -0.039 63.203 63.200 0.070 0.000 0.768 68 S HN 1.293 nan 8.310 nan 0.000 0.520 69 G N 0.271 108.994 108.800 -0.128 0.000 2.619 69 G HA2 0.570 4.530 3.960 -0.000 0.000 0.305 69 G HA3 0.570 4.530 3.960 -0.000 0.000 0.305 69 G C -3.534 171.194 174.900 -0.288 0.000 1.330 69 G CA -1.278 43.731 45.100 -0.151 0.000 0.789 69 G HN 0.091 nan 8.290 nan 0.000 0.487 70 P HA 0.447 nan 4.420 nan 0.000 0.270 70 P C -0.231 176.609 177.300 -0.767 0.000 1.223 70 P CA -0.121 62.525 63.100 -0.756 0.000 0.785 70 P CB 0.802 31.845 31.700 -1.096 0.000 0.923 71 I N -2.069 118.159 120.570 -0.569 0.000 2.994 71 I HA 0.601 4.771 4.170 -0.000 0.000 0.306 71 I C -1.469 174.641 176.117 -0.012 0.000 1.195 71 I CA -1.391 59.790 61.300 -0.197 0.000 1.001 71 I CB 2.267 40.130 38.000 -0.228 0.000 1.244 71 I HN 0.099 nan 8.210 nan 0.000 0.437 72 I N 3.257 123.945 120.570 0.196 0.000 2.433 72 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 72 I C -0.293 175.835 176.117 0.019 0.000 1.001 72 I CA -0.572 60.866 61.300 0.231 0.000 1.119 72 I CB 2.328 40.539 38.000 0.351 0.000 1.289 72 I HN 0.748 nan 8.210 nan 0.000 0.438 73 S N 7.047 122.769 115.700 0.036 0.000 2.456 73 S HA 0.771 5.241 4.470 -0.000 0.000 0.316 73 S C -0.764 173.950 174.600 0.190 0.000 1.089 73 S CA -0.663 57.474 58.200 -0.106 0.000 1.101 73 S CB 1.127 64.082 63.200 -0.408 0.000 0.995 73 S HN 0.451 nan 8.310 nan 0.000 0.468 74 I N 2.648 123.240 120.570 0.036 0.000 2.466 74 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 74 I C -0.868 175.098 176.117 -0.251 0.000 1.026 74 I CA -1.222 59.983 61.300 -0.160 0.000 1.078 74 I CB 2.251 39.973 38.000 -0.463 0.000 1.249 74 I HN 0.388 nan 8.210 nan 0.000 0.429 75 V N 6.499 126.196 119.914 -0.363 0.000 2.385 75 V HA 0.278 4.398 4.120 -0.000 0.000 0.269 75 V C -0.496 175.412 176.094 -0.310 0.000 1.043 75 V CA -0.335 61.791 62.300 -0.291 0.000 0.906 75 V CB 0.208 31.809 31.823 -0.370 0.000 0.995 75 V HN 0.449 nan 8.190 nan 0.000 0.467 76 Y N 2.645 122.911 120.300 -0.056 0.000 2.419 76 Y HA 0.576 5.126 4.550 -0.000 0.000 0.328 76 Y C 0.461 176.362 175.900 0.002 0.000 1.162 76 Y CA -0.507 57.576 58.100 -0.029 0.000 1.174 76 Y CB 1.760 40.167 38.460 -0.089 0.000 1.228 76 Y HN 0.569 nan 8.280 nan 0.000 0.473 77 E N 1.059 121.434 120.200 0.290 0.000 2.263 77 E HA 0.638 4.988 4.350 -0.000 0.000 0.268 77 E C -1.012 175.793 176.600 0.342 0.000 0.884 77 E CA -0.517 56.016 56.400 0.222 0.000 0.766 77 E CB 1.802 31.577 29.700 0.125 0.000 1.196 77 E HN 0.877 nan 8.360 nan 0.000 0.416 78 G N 1.192 110.200 108.800 0.347 0.000 2.356 78 G HA2 0.186 4.146 3.960 -0.000 0.000 0.294 78 G HA3 0.186 4.146 3.960 -0.000 0.000 0.294 78 G C -0.928 174.128 174.900 0.260 0.000 1.423 78 G CA -0.656 44.638 45.100 0.323 0.000 0.806 78 G HN 0.395 nan 8.290 nan 0.000 0.527 79 T N 0.242 114.873 114.554 0.129 0.000 2.793 79 T HA 0.362 4.712 4.350 -0.000 0.000 0.289 79 T C 0.054 174.854 174.700 0.166 0.000 0.956 79 T CA 0.675 62.836 62.100 0.101 0.000 1.177 79 T CB 0.667 69.550 68.868 0.024 0.000 0.897 79 T HN 0.729 nan 8.240 nan 0.000 0.533 80 D N 0.898 121.377 120.400 0.132 0.000 2.945 80 D HA -0.261 4.379 4.640 -0.000 0.000 0.225 80 D C 1.373 177.761 176.300 0.146 0.000 1.158 80 D CA 0.934 55.004 54.000 0.116 0.000 0.805 80 D CB -1.446 39.411 40.800 0.095 0.000 1.098 80 D HN 0.806 nan 8.370 nan 0.000 0.426 81 A N 0.228 123.166 122.820 0.197 0.000 1.915 81 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 81 A C 2.384 179.876 177.584 -0.152 0.000 1.198 81 A CA 2.028 54.075 52.037 0.018 0.000 0.647 81 A CB -0.576 18.430 19.000 0.011 0.000 0.825 81 A HN 0.500 nan 8.150 nan 0.000 0.456 82 I N 0.228 120.767 120.570 -0.051 0.000 2.099 82 I HA -0.293 3.877 4.170 -0.000 0.000 0.239 82 I C 2.975 179.055 176.117 -0.062 0.000 1.066 82 I CA 1.924 63.188 61.300 -0.059 0.000 1.324 82 I CB -0.413 37.578 38.000 -0.015 0.000 1.037 82 I HN 0.562 nan 8.210 nan 0.000 0.401 83 S N 0.677 116.363 115.700 -0.023 0.000 2.387 83 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 83 S C 2.000 176.588 174.600 -0.020 0.000 1.026 83 S CA 0.748 58.939 58.200 -0.014 0.000 0.972 83 S CB -0.330 62.876 63.200 0.010 0.000 0.814 83 S HN 0.342 nan 8.310 nan 0.000 0.477 84 K N 0.829 121.228 120.400 -0.001 0.000 2.057 84 K HA 0.143 4.463 4.320 -0.000 0.000 0.207 84 K C 1.997 178.562 176.600 -0.059 0.000 1.049 84 K CA 1.575 57.883 56.287 0.034 0.000 0.931 84 K CB -0.360 32.269 32.500 0.215 0.000 0.714 84 K HN 0.432 nan 8.250 nan 0.000 0.440 85 I N 0.595 121.033 120.570 -0.220 0.000 2.676 85 I HA -0.181 3.989 4.170 -0.000 0.000 0.259 85 I C 2.337 178.364 176.117 -0.150 0.000 1.194 85 I CA 0.641 61.777 61.300 -0.273 0.000 1.473 85 I CB -0.086 37.652 38.000 -0.436 0.000 1.096 85 I HN 0.134 nan 8.210 nan 0.000 0.443 86 R N 0.906 121.340 120.500 -0.109 0.000 2.115 86 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 86 R C 2.271 178.545 176.300 -0.042 0.000 1.111 86 R CA 0.912 56.970 56.100 -0.071 0.000 0.976 86 R CB -0.087 30.182 30.300 -0.052 0.000 0.870 86 R HN 0.416 nan 8.270 nan 0.000 0.445 87 R N 0.022 120.503 120.500 -0.030 0.000 2.148 87 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 87 R C 2.010 178.301 176.300 -0.015 0.000 1.088 87 R CA 0.593 56.686 56.100 -0.013 0.000 0.985 87 R CB -0.265 30.036 30.300 0.001 0.000 0.880 87 R HN 0.067 nan 8.270 nan 0.000 0.451 88 L N 1.671 122.878 121.223 -0.027 0.000 2.093 88 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 88 L C 2.663 179.516 176.870 -0.029 0.000 1.085 88 L CA 1.598 56.422 54.840 -0.027 0.000 0.755 88 L CB -1.030 41.002 42.059 -0.044 0.000 0.904 88 L HN 0.212 nan 8.230 nan 0.000 0.435 89 Q N -0.278 119.499 119.800 -0.039 0.000 2.030 89 Q HA -0.017 4.323 4.340 -0.000 0.000 0.204 89 Q C 0.691 176.685 176.000 -0.010 0.000 0.986 89 Q CA 1.211 56.997 55.803 -0.027 0.000 0.843 89 Q CB -0.008 28.708 28.738 -0.037 0.000 0.904 89 Q HN 0.521 nan 8.270 nan 0.000 0.420 90 G N 0.910 109.705 108.800 -0.009 0.000 2.662 90 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 90 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 90 G C -0.884 174.020 174.900 0.006 0.000 1.271 90 G CA -0.221 44.878 45.100 -0.001 0.000 0.816 90 G HN 0.467 nan 8.290 nan 0.000 0.608 91 N N -0.276 118.428 118.700 0.008 0.000 2.441 91 N HA 0.141 4.881 4.740 -0.000 0.000 0.251 91 N C 1.923 177.441 175.510 0.014 0.000 1.242 91 N CA 0.823 53.881 53.050 0.013 0.000 0.898 91 N CB 0.618 39.112 38.487 0.010 0.000 1.100 91 N HN 0.625 nan 8.380 nan 0.000 0.443 92 T N 0.698 115.264 114.554 0.021 0.000 2.812 92 T HA -0.139 4.211 4.350 -0.000 0.000 0.264 92 T C 0.921 175.618 174.700 -0.005 0.000 1.042 92 T CA 0.522 62.631 62.100 0.015 0.000 1.140 92 T CB -0.287 68.596 68.868 0.025 0.000 0.870 92 T HN 0.526 nan 8.240 nan 0.000 0.445 93 N N 3.319 122.018 118.700 -0.002 0.000 2.427 93 N HA 0.038 4.778 4.740 -0.000 0.000 0.269 93 N C -1.649 173.855 175.510 -0.009 0.000 1.235 93 N CA -2.027 51.018 53.050 -0.008 0.000 0.934 93 N CB 1.093 39.579 38.487 -0.000 0.000 1.121 93 N HN 0.094 nan 8.380 nan 0.000 0.480 94 P HA -0.115 nan 4.420 nan 0.000 0.228 94 P C 0.801 178.095 177.300 -0.010 0.000 1.151 94 P CA 0.940 64.031 63.100 -0.015 0.000 0.770 94 P CB 0.318 32.004 31.700 -0.023 0.000 0.786 95 L N -1.697 119.521 121.223 -0.008 0.000 2.611 95 L HA 0.258 4.598 4.340 -0.000 0.000 0.229 95 L C 1.875 178.743 176.870 -0.002 0.000 1.137 95 L CA 0.403 55.240 54.840 -0.005 0.000 0.901 95 L CB -0.281 41.775 42.059 -0.004 0.000 1.098 95 L HN -0.033 nan 8.230 nan 0.000 0.456 96 A N -1.131 121.688 122.820 -0.001 0.000 2.425 96 A HA 0.133 4.453 4.320 -0.000 0.000 0.201 96 A C 0.954 178.539 177.584 0.002 0.000 1.431 96 A CA 0.023 52.061 52.037 0.002 0.000 1.066 96 A CB 0.289 19.291 19.000 0.004 0.000 1.318 96 A HN 0.244 nan 8.150 nan 0.000 0.534 97 S N 1.189 116.889 115.700 0.001 0.000 2.488 97 S HA 0.600 5.070 4.470 -0.000 0.000 0.278 97 S C 0.334 174.934 174.600 0.000 0.000 1.259 97 S CA 0.093 58.293 58.200 0.001 0.000 1.061 97 S CB 0.930 64.130 63.200 0.001 0.000 0.910 97 S HN 1.153 nan 8.310 nan 0.000 0.491 98 A N 4.733 127.553 122.820 0.001 0.000 2.354 98 A HA 0.628 4.948 4.320 -0.000 0.000 0.269 98 A C -2.344 175.240 177.584 -0.001 0.000 1.109 98 A CA -1.881 50.156 52.037 0.000 0.000 0.800 98 A CB -0.458 18.543 19.000 0.001 0.000 1.045 98 A HN 0.670 nan 8.150 nan 0.000 0.489 99 P HA 0.305 nan 4.420 nan 0.000 0.266 99 P C 1.071 178.371 177.300 -0.001 0.000 1.195 99 P CA 1.627 64.726 63.100 -0.001 0.000 0.768 99 P CB 0.801 32.500 31.700 -0.002 0.000 0.838 100 G N 1.039 109.838 108.800 -0.002 0.000 2.339 100 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.209 100 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.209 100 G C 0.379 175.277 174.900 -0.003 0.000 1.015 100 G CA 0.227 45.325 45.100 -0.002 0.000 0.635 100 G HN 0.820 nan 8.290 nan 0.000 0.499 101 T N -0.501 114.051 114.554 -0.003 0.000 2.847 101 T HA 0.709 5.059 4.350 -0.000 0.000 0.279 101 T C 1.717 176.414 174.700 -0.005 0.000 0.984 101 T CA -0.005 62.092 62.100 -0.004 0.000 0.988 101 T CB 1.618 70.484 68.868 -0.004 0.000 1.040 101 T HN 0.222 nan 8.240 nan 0.000 0.528 102 I N 0.437 121.002 120.570 -0.007 0.000 2.127 102 I HA -0.148 4.022 4.170 -0.000 0.000 0.241 102 I C 3.134 179.251 176.117 0.001 0.000 1.075 102 I CA 1.465 62.762 61.300 -0.005 0.000 1.334 102 I CB -0.300 37.696 38.000 -0.006 0.000 1.040 102 I HN 0.655 nan 8.210 nan 0.000 0.405 103 R N 0.320 120.822 120.500 0.003 0.000 2.115 103 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 103 R C 2.358 178.659 176.300 0.001 0.000 1.111 103 R CA 1.250 57.353 56.100 0.006 0.000 0.976 103 R CB -0.625 29.681 30.300 0.009 0.000 0.870 103 R HN 0.471 nan 8.270 nan 0.000 0.445 104 G N 0.646 109.446 108.800 -0.000 0.000 2.422 104 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 104 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 104 G C 0.852 175.750 174.900 -0.002 0.000 1.140 104 G CA 0.770 45.869 45.100 -0.002 0.000 0.775 104 G HN 0.212 nan 8.290 nan 0.000 0.545 105 D N -0.271 120.127 120.400 -0.002 0.000 2.277 105 D HA 0.118 4.758 4.640 -0.000 0.000 0.209 105 D C 2.346 178.644 176.300 -0.002 0.000 0.970 105 D CA 0.459 54.458 54.000 -0.003 0.000 0.874 105 D CB 0.399 41.197 40.800 -0.003 0.000 0.982 105 D HN 0.370 nan 8.370 nan 0.000 0.504 106 L N -0.612 120.611 121.223 -0.001 0.000 2.803 106 L HA 0.396 4.736 4.340 -0.000 0.000 0.246 106 L C 0.901 177.772 176.870 0.002 0.000 1.100 106 L CA -0.128 54.712 54.840 0.000 0.000 0.919 106 L CB 0.399 42.458 42.059 0.001 0.000 1.285 106 L HN -0.199 nan 8.230 nan 0.000 0.522 107 A N 0.399 123.220 122.820 0.001 0.000 2.269 107 A HA 0.506 4.826 4.320 -0.000 0.000 0.319 107 A C 0.063 177.641 177.584 -0.011 0.000 1.110 107 A CA -0.249 51.787 52.037 -0.002 0.000 0.847 107 A CB 0.625 19.627 19.000 0.003 0.000 1.161 107 A HN 0.298 nan 8.150 nan 0.000 0.497 108 N N -0.331 118.356 118.700 -0.022 0.000 2.498 108 N HA 0.169 4.909 4.740 -0.000 0.000 0.272 108 N C -1.612 173.874 175.510 -0.041 0.000 1.534 108 N CA 0.070 53.104 53.050 -0.026 0.000 0.873 108 N CB 0.353 38.828 38.487 -0.022 0.000 1.415 108 N HN 0.771 nan 8.380 nan 0.000 0.496 109 D N -0.251 120.118 120.400 -0.052 0.000 2.706 109 D HA 0.116 4.756 4.640 -0.000 0.000 0.225 109 D C 0.336 176.585 176.300 -0.085 0.000 1.241 109 D CA -0.647 53.306 54.000 -0.078 0.000 0.784 109 D CB 1.394 42.127 40.800 -0.112 0.000 1.521 109 D HN -0.035 nan 8.370 nan 0.000 0.461 110 I N 2.767 123.281 120.570 -0.094 0.000 2.493 110 I HA 0.088 4.258 4.170 -0.000 0.000 0.254 110 I C 1.732 177.765 176.117 -0.140 0.000 1.160 110 I CA 1.445 62.684 61.300 -0.103 0.000 1.445 110 I CB -0.094 37.845 38.000 -0.101 0.000 1.086 110 I HN 0.501 nan 8.210 nan 0.000 0.433 111 R N 0.278 120.671 120.500 -0.177 0.000 2.119 111 R HA 0.186 4.526 4.340 -0.000 0.000 0.202 111 R C 0.398 176.539 176.300 -0.265 0.000 1.114 111 R CA 0.080 56.046 56.100 -0.223 0.000 1.089 111 R CB 0.030 30.168 30.300 -0.271 0.000 1.000 111 R HN 0.265 nan 8.270 nan 0.000 0.487 112 E N 2.367 122.313 120.200 -0.423 0.000 1.861 112 E HA 0.033 4.383 4.350 -0.000 0.000 0.263 112 E C -0.918 175.636 176.600 -0.076 0.000 1.137 112 E CA -0.220 55.912 56.400 -0.447 0.000 0.944 112 E CB 0.497 29.835 29.700 -0.603 0.000 1.092 112 E HN 0.413 nan 8.360 nan 0.000 0.420 113 N N 3.647 122.384 118.700 0.062 0.000 2.416 113 N HA 0.134 4.874 4.740 -0.000 0.000 0.267 113 N C 0.553 176.127 175.510 0.106 0.000 1.294 113 N CA -0.342 52.745 53.050 0.062 0.000 0.891 113 N CB 0.100 38.610 38.487 0.039 0.000 1.238 113 N HN 0.438 nan 8.380 nan 0.000 0.508 114 L N -2.019 119.300 121.223 0.161 0.000 4.081 114 L HA -0.277 4.063 4.340 -0.000 0.000 0.374 114 L C 0.049 176.988 176.870 0.116 0.000 0.713 114 L CA 1.553 56.471 54.840 0.131 0.000 2.809 114 L CB -1.087 41.014 42.059 0.069 0.000 0.820 114 L HN 0.461 nan 8.230 nan 0.000 0.697 115 I N -1.196 119.443 120.570 0.116 0.000 2.752 115 I HA 0.452 4.622 4.170 -0.000 0.000 0.295 115 I C -0.823 175.385 176.117 0.151 0.000 1.219 115 I CA -0.644 60.719 61.300 0.104 0.000 1.030 115 I CB 2.139 40.172 38.000 0.056 0.000 1.259 115 I HN 0.168 nan 8.210 nan 0.000 0.423 116 H N 6.214 125.318 119.070 0.058 0.000 2.492 116 H HA 0.863 5.419 4.556 -0.000 0.000 0.345 116 H C -1.363 174.000 175.328 0.060 0.000 1.136 116 H CA -0.226 55.874 56.048 0.086 0.000 1.202 116 H CB 1.885 31.706 29.762 0.099 0.000 1.524 116 H HN 0.704 nan 8.280 nan 0.000 0.506 117 A N 3.232 125.603 122.820 -0.749 0.000 2.422 117 A HA 0.477 4.797 4.320 -0.000 0.000 0.302 117 A C -0.671 176.531 177.584 -0.638 0.000 1.041 117 A CA -0.786 50.929 52.037 -0.537 0.000 0.708 117 A CB 1.216 20.078 19.000 -0.230 0.000 1.257 117 A HN 0.765 nan 8.150 nan 0.000 0.414 118 S N 1.340 116.865 115.700 -0.293 0.000 2.552 118 S HA 0.141 4.611 4.470 -0.000 0.000 0.289 118 S C 0.731 175.293 174.600 -0.062 0.000 1.304 118 S CA 0.627 58.788 58.200 -0.065 0.000 1.063 118 S CB 0.563 63.791 63.200 0.046 0.000 0.848 118 S HN 0.818 nan 8.310 nan 0.000 0.499 119 D N 0.167 120.564 120.400 -0.004 0.000 2.367 119 D HA 0.055 4.695 4.640 -0.000 0.000 0.207 119 D C 0.602 176.909 176.300 0.013 0.000 1.034 119 D CA 0.091 54.093 54.000 0.003 0.000 0.861 119 D CB 0.038 40.858 40.800 0.034 0.000 0.943 119 D HN 0.435 nan 8.370 nan 0.000 0.515 120 S N -1.531 114.182 115.700 0.022 0.000 2.618 120 S HA 0.343 4.813 4.470 -0.000 0.000 0.277 120 S C 0.574 175.190 174.600 0.026 0.000 1.138 120 S CA -0.771 57.442 58.200 0.023 0.000 0.844 120 S CB 1.970 65.185 63.200 0.026 0.000 1.127 120 S HN -0.118 nan 8.310 nan 0.000 0.474 121 E N 0.404 120.619 120.200 0.024 0.000 2.209 121 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 121 E C 0.542 177.161 176.600 0.032 0.000 0.993 121 E CA 1.812 58.228 56.400 0.028 0.000 0.819 121 E CB -0.155 29.561 29.700 0.025 0.000 0.745 121 E HN 0.734 nan 8.360 nan 0.000 0.477 122 D N -0.860 119.558 120.400 0.029 0.000 2.183 122 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 122 D C 1.948 178.268 176.300 0.035 0.000 0.962 122 D CA 0.801 54.819 54.000 0.029 0.000 0.849 122 D CB 0.134 40.947 40.800 0.023 0.000 0.978 122 D HN -0.052 nan 8.370 nan 0.000 0.488 123 S N 0.683 116.406 115.700 0.038 0.000 2.368 123 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 123 S C 2.171 176.811 174.600 0.067 0.000 1.030 123 S CA 1.043 59.270 58.200 0.047 0.000 0.999 123 S CB -0.457 62.777 63.200 0.057 0.000 0.844 123 S HN 0.353 nan 8.310 nan 0.000 0.459 124 A N 1.529 124.389 122.820 0.066 0.000 1.873 124 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 124 A C 2.399 180.040 177.584 0.094 0.000 1.193 124 A CA 1.993 54.078 52.037 0.081 0.000 0.629 124 A CB -1.163 17.871 19.000 0.057 0.000 0.826 124 A HN 0.347 nan 8.150 nan 0.000 0.447 125 V N 0.547 120.503 119.914 0.071 0.000 2.295 125 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 125 V C 2.452 178.594 176.094 0.080 0.000 1.049 125 V CA 2.443 64.786 62.300 0.071 0.000 1.024 125 V CB -0.887 30.966 31.823 0.051 0.000 0.648 125 V HN 0.679 nan 8.190 nan 0.000 0.447 126 D N 0.160 120.597 120.400 0.061 0.000 2.104 126 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 126 D C 2.187 178.529 176.300 0.071 0.000 0.994 126 D CA 1.750 55.777 54.000 0.046 0.000 0.830 126 D CB -0.099 40.712 40.800 0.018 0.000 0.959 126 D HN 0.582 nan 8.370 nan 0.000 0.452 127 E N -0.360 119.905 120.200 0.109 0.000 2.106 127 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 127 E C 2.419 179.249 176.600 0.383 0.000 0.984 127 E CA 0.407 56.941 56.400 0.223 0.000 0.806 127 E CB 0.071 29.919 29.700 0.246 0.000 0.750 127 E HN 0.411 nan 8.360 nan 0.000 0.458 128 I N 1.221 121.972 120.570 0.302 0.000 2.315 128 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 128 I C 2.312 178.644 176.117 0.359 0.000 1.117 128 I CA 1.187 62.708 61.300 0.368 0.000 1.404 128 I CB -0.278 37.859 38.000 0.228 0.000 1.071 128 I HN 0.103 nan 8.210 nan 0.000 0.419 129 S N 0.051 115.878 115.700 0.212 0.000 2.603 129 S HA 0.147 4.617 4.470 -0.000 0.000 0.220 129 S C 1.651 176.298 174.600 0.077 0.000 0.967 129 S CA 0.114 58.403 58.200 0.149 0.000 0.920 129 S CB -0.353 62.902 63.200 0.091 0.000 0.773 129 S HN 0.392 nan 8.310 nan 0.000 0.529 130 I N -0.902 119.695 120.570 0.044 0.000 2.494 130 I HA 0.107 4.277 4.170 -0.000 0.000 0.250 130 I C 1.812 177.746 176.117 -0.305 0.000 1.112 130 I CA 0.784 61.971 61.300 -0.188 0.000 1.438 130 I CB -0.046 37.746 38.000 -0.346 0.000 1.111 130 I HN 0.355 nan 8.210 nan 0.000 0.431 131 W N -0.405 120.883 121.300 -0.020 0.000 2.704 131 W HA 0.121 4.781 4.660 -0.000 0.000 0.266 131 W C 0.506 176.789 176.519 -0.394 0.000 1.266 131 W CA -0.048 57.176 57.345 -0.201 0.000 1.377 131 W CB 0.248 29.567 29.460 -0.236 0.000 1.082 131 W HN -0.135 nan 8.180 nan 0.000 0.608 132 F N 1.299 121.436 119.950 0.311 0.000 2.577 132 F HA 0.327 4.854 4.527 -0.000 0.000 0.342 132 F C -1.793 174.084 175.800 0.128 0.000 1.479 132 F CA -2.166 55.959 58.000 0.210 0.000 1.110 132 F CB -0.739 38.368 39.000 0.178 0.000 1.306 132 F HN -0.359 nan 8.300 nan 0.000 0.554 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.176 63.100 0.126 0.000 0.800 133 P CB 0.000 31.741 31.700 0.068 0.000 0.726