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 2qij_1_B DATA FIRST_RESID 1 DATA SEQUENCE FHIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHCSP DATA SEQUENCE HHTALRQAIL CWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISCLTF GRETVLEYLV SFGVWIRTPP AYRPPNAPIL STL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.624 175.800 -0.293 0.000 0.967 1 F CA 0.000 57.869 58.000 -0.218 0.000 1.383 1 F CB 0.000 38.951 39.000 -0.082 0.000 1.145 2 H N 1.566 120.794 119.070 0.263 0.000 2.741 2 H HA 0.550 5.106 4.556 -0.000 0.000 0.261 2 H C -0.762 174.608 175.328 0.069 0.000 1.365 2 H CA -0.243 55.887 56.048 0.136 0.000 1.266 2 H CB 0.588 30.398 29.762 0.080 0.000 1.485 2 H HN 0.326 nan 8.280 nan 0.000 0.529 3 I N 2.239 122.889 120.570 0.134 0.000 2.304 3 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 3 I C 0.014 176.159 176.117 0.046 0.000 1.018 3 I CA -0.447 60.862 61.300 0.015 0.000 1.260 3 I CB 0.810 38.754 38.000 -0.093 0.000 1.390 3 I HN 0.520 nan 8.210 nan 0.000 0.475 4 D N 9.832 130.259 120.400 0.045 0.000 2.316 4 D HA 0.168 4.808 4.640 -0.000 0.000 0.245 4 D C -1.444 174.892 176.300 0.059 0.000 1.171 4 D CA -2.215 51.832 54.000 0.079 0.000 0.856 4 D CB 1.601 42.453 40.800 0.086 0.000 1.090 4 D HN 0.274 nan 8.370 nan 0.000 0.476 5 P HA -0.121 nan 4.420 nan 0.000 0.231 5 P C 0.395 177.538 177.300 -0.261 0.000 1.158 5 P CA 0.806 63.829 63.100 -0.128 0.000 0.763 5 P CB 0.051 31.597 31.700 -0.256 0.000 0.805 6 Y N -0.535 119.747 120.300 -0.030 0.000 2.507 6 Y HA 0.214 4.764 4.550 -0.000 0.000 0.263 6 Y C 2.542 178.468 175.900 0.044 0.000 1.093 6 Y CA 0.023 58.085 58.100 -0.063 0.000 1.285 6 Y CB -0.285 38.009 38.460 -0.277 0.000 1.115 6 Y HN -0.209 nan 8.280 nan 0.000 0.533 7 K N 0.984 121.467 120.400 0.138 0.000 1.988 7 K HA -0.300 4.020 4.320 -0.000 0.000 0.221 7 K C 1.806 178.423 176.600 0.028 0.000 1.053 7 K CA 2.133 58.464 56.287 0.073 0.000 0.959 7 K CB -0.253 32.261 32.500 0.024 0.000 0.728 7 K HN 0.303 nan 8.250 nan 0.000 0.447 8 E N -0.584 119.571 120.200 -0.075 0.000 2.335 8 E HA -0.250 4.100 4.350 -0.000 0.000 0.236 8 E C 1.130 177.478 176.600 -0.420 0.000 1.103 8 E CA 2.144 58.346 56.400 -0.330 0.000 1.010 8 E CB -0.279 29.066 29.700 -0.593 0.000 0.859 8 E HN 0.278 nan 8.360 nan 0.000 0.473 9 F N -0.047 119.922 119.950 0.032 0.000 2.873 9 F HA 0.273 4.800 4.527 -0.000 0.000 0.289 9 F C 1.232 177.162 175.800 0.217 0.000 1.206 9 F CA 0.334 58.416 58.000 0.137 0.000 1.401 9 F CB 0.339 39.513 39.000 0.289 0.000 0.996 9 F HN 0.034 nan 8.300 nan 0.000 0.511 10 G N 1.038 109.970 108.800 0.220 0.000 2.390 10 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.299 10 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.299 10 G C 0.129 175.168 174.900 0.232 0.000 1.002 10 G CA 0.324 45.541 45.100 0.195 0.000 0.979 10 G HN 0.836 nan 8.290 nan 0.000 0.513 11 A N -1.305 121.641 122.820 0.211 0.000 2.564 11 A HA 1.090 5.410 4.320 -0.000 0.000 0.288 11 A C 0.025 177.658 177.584 0.081 0.000 1.164 11 A CA 0.351 52.473 52.037 0.141 0.000 0.712 11 A CB 1.673 20.718 19.000 0.075 0.000 1.303 11 A HN 1.955 nan 8.150 nan 0.000 0.418 12 T N -2.853 111.688 114.554 -0.022 0.000 2.894 12 T HA 0.467 4.817 4.350 -0.000 0.000 0.309 12 T C 0.610 175.186 174.700 -0.206 0.000 1.208 12 T CA 0.206 62.284 62.100 -0.036 0.000 1.016 12 T CB 0.992 69.854 68.868 -0.009 0.000 1.192 12 T HN 1.774 nan 8.240 nan 0.000 0.491 13 V N 1.384 121.188 119.914 -0.184 0.000 2.332 13 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 13 V C 2.227 178.162 176.094 -0.265 0.000 1.055 13 V CA 2.525 64.638 62.300 -0.311 0.000 1.038 13 V CB -0.933 30.807 31.823 -0.140 0.000 0.651 13 V HN 0.980 nan 8.190 nan 0.000 0.450 14 E N 0.218 120.319 120.200 -0.165 0.000 2.118 14 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 14 E C 1.818 178.331 176.600 -0.146 0.000 0.992 14 E CA 1.783 58.083 56.400 -0.167 0.000 0.804 14 E CB -0.512 29.147 29.700 -0.068 0.000 0.741 14 E HN 0.663 nan 8.360 nan 0.000 0.458 15 L N 0.010 121.197 121.223 -0.060 0.000 2.007 15 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 15 L C 1.829 178.706 176.870 0.013 0.000 1.073 15 L CA 1.624 56.507 54.840 0.073 0.000 0.744 15 L CB -0.705 41.395 42.059 0.069 0.000 0.898 15 L HN 0.172 nan 8.230 nan 0.000 0.435 16 L N 0.159 121.277 121.223 -0.176 0.000 2.551 16 L HA -0.175 4.165 4.340 -0.000 0.000 0.230 16 L C 2.559 179.287 176.870 -0.238 0.000 1.163 16 L CA 1.296 55.997 54.840 -0.231 0.000 0.826 16 L CB -0.564 41.143 42.059 -0.587 0.000 0.943 16 L HN 0.715 nan 8.230 nan 0.000 0.452 17 S N 0.861 116.388 115.700 -0.288 0.000 2.363 17 S HA -0.264 4.206 4.470 -0.000 0.000 0.218 17 S C 1.785 176.186 174.600 -0.332 0.000 1.035 17 S CA 1.429 59.394 58.200 -0.391 0.000 1.043 17 S CB -0.688 62.128 63.200 -0.641 0.000 0.986 17 S HN 0.386 nan 8.310 nan 0.000 0.423 18 F N 2.170 122.079 119.950 -0.069 0.000 2.331 18 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 18 F C 1.105 176.857 175.800 -0.079 0.000 1.041 18 F CA 0.314 58.307 58.000 -0.012 0.000 1.417 18 F CB -0.943 38.103 39.000 0.077 0.000 1.102 18 F HN 0.190 nan 8.300 nan 0.000 0.558 19 L N 3.783 124.881 121.223 -0.209 0.000 2.530 19 L HA 0.086 4.426 4.340 -0.000 0.000 0.273 19 L C -1.758 174.994 176.870 -0.196 0.000 1.141 19 L CA -1.652 52.786 54.840 -0.669 0.000 0.905 19 L CB 0.050 41.489 42.059 -1.033 0.000 1.202 19 L HN -0.201 nan 8.230 nan 0.000 0.473 20 P HA 0.096 nan 4.420 nan 0.000 0.275 20 P C 0.631 178.077 177.300 0.244 0.000 1.227 20 P CA -0.406 62.779 63.100 0.142 0.000 0.781 20 P CB 1.169 33.003 31.700 0.222 0.000 0.906 21 S N 2.871 118.696 115.700 0.208 0.000 2.407 21 S HA -0.313 4.157 4.470 -0.000 0.000 0.244 21 S C 1.509 176.271 174.600 0.270 0.000 1.077 21 S CA 2.098 60.422 58.200 0.208 0.000 1.159 21 S CB -1.569 61.693 63.200 0.104 0.000 1.045 21 S HN 0.716 nan 8.310 nan 0.000 0.438 22 D N 0.860 121.380 120.400 0.200 0.000 2.271 22 D HA -0.201 4.439 4.640 -0.000 0.000 0.207 22 D C 1.661 178.061 176.300 0.166 0.000 0.983 22 D CA 1.032 55.132 54.000 0.165 0.000 0.878 22 D CB -0.534 40.348 40.800 0.137 0.000 0.920 22 D HN 0.502 nan 8.370 nan 0.000 0.479 23 F N 1.305 121.248 119.950 -0.012 0.000 2.095 23 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 23 F C 0.536 176.115 175.800 -0.369 0.000 1.104 23 F CA 0.654 58.496 58.000 -0.263 0.000 1.232 23 F CB -0.269 38.384 39.000 -0.579 0.000 0.987 23 F HN -0.278 nan 8.300 nan 0.000 0.475 24 F N 2.497 122.458 119.950 0.018 0.000 2.429 24 F HA 0.300 4.827 4.527 -0.000 0.000 0.348 24 F C -1.519 174.226 175.800 -0.091 0.000 1.109 24 F CA -3.092 54.851 58.000 -0.095 0.000 1.232 24 F CB -0.866 38.108 39.000 -0.044 0.000 1.157 24 F HN -0.116 nan 8.300 nan 0.000 0.564 25 P HA 0.121 nan 4.420 nan 0.000 0.279 25 P C -0.602 176.736 177.300 0.063 0.000 1.282 25 P CA -0.573 62.552 63.100 0.041 0.000 0.788 25 P CB 0.603 32.312 31.700 0.014 0.000 1.139 26 S N -0.893 114.821 115.700 0.024 0.000 2.558 26 S HA 0.010 4.480 4.470 -0.000 0.000 0.288 26 S C 1.465 176.038 174.600 -0.046 0.000 1.318 26 S CA -0.479 57.718 58.200 -0.004 0.000 1.056 26 S CB -0.265 62.936 63.200 0.001 0.000 0.853 26 S HN 0.209 nan 8.310 nan 0.000 0.505 27 V N 3.730 123.567 119.914 -0.128 0.000 2.324 27 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 27 V C 2.796 178.788 176.094 -0.171 0.000 1.060 27 V CA 2.526 64.655 62.300 -0.285 0.000 1.042 27 V CB -1.282 30.161 31.823 -0.634 0.000 0.650 27 V HN 1.017 nan 8.190 nan 0.000 0.450 28 R N 1.108 121.567 120.500 -0.069 0.000 2.147 28 R HA -0.210 4.130 4.340 -0.000 0.000 0.225 28 R C 1.978 178.273 176.300 -0.008 0.000 1.120 28 R CA 2.525 58.620 56.100 -0.007 0.000 0.891 28 R CB -1.276 29.038 30.300 0.023 0.000 0.822 28 R HN 0.435 nan 8.270 nan 0.000 0.433 29 D N 0.284 120.684 120.400 0.001 0.000 2.244 29 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 29 D C 1.813 178.123 176.300 0.018 0.000 1.006 29 D CA 1.312 55.318 54.000 0.011 0.000 0.888 29 D CB -0.107 40.700 40.800 0.012 0.000 0.912 29 D HN 0.238 nan 8.370 nan 0.000 0.452 30 L N 0.174 121.402 121.223 0.008 0.000 1.973 30 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 30 L C 2.691 179.575 176.870 0.022 0.000 1.073 30 L CA 0.935 55.793 54.840 0.029 0.000 0.746 30 L CB -0.994 41.072 42.059 0.013 0.000 0.891 30 L HN 0.125 nan 8.230 nan 0.000 0.433 31 L N -0.291 120.927 121.223 -0.008 0.000 1.963 31 L HA -0.332 4.008 4.340 -0.000 0.000 0.220 31 L C 2.330 179.220 176.870 0.034 0.000 1.076 31 L CA 1.726 56.576 54.840 0.017 0.000 0.772 31 L CB -0.917 41.153 42.059 0.019 0.000 0.892 31 L HN 0.283 nan 8.230 nan 0.000 0.435 32 D N -0.207 120.209 120.400 0.026 0.000 2.204 32 D HA -0.211 4.429 4.640 -0.000 0.000 0.189 32 D C 2.133 178.449 176.300 0.026 0.000 1.006 32 D CA 2.244 56.259 54.000 0.025 0.000 0.855 32 D CB -0.450 40.361 40.800 0.019 0.000 0.946 32 D HN 0.323 nan 8.370 nan 0.000 0.448 33 T N 0.206 114.780 114.554 0.033 0.000 2.803 33 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 33 T C 1.917 176.663 174.700 0.076 0.000 1.052 33 T CA 1.512 63.637 62.100 0.041 0.000 1.136 33 T CB -0.397 68.504 68.868 0.056 0.000 0.864 33 T HN 0.251 nan 8.240 nan 0.000 0.467 34 A N 1.808 124.688 122.820 0.100 0.000 1.845 34 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 34 A C 2.727 180.381 177.584 0.117 0.000 1.195 34 A CA 1.866 54.001 52.037 0.164 0.000 0.616 34 A CB -1.315 17.742 19.000 0.094 0.000 0.832 34 A HN 0.520 nan 8.150 nan 0.000 0.443 35 A N -0.315 122.541 122.820 0.060 0.000 1.972 35 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 35 A C 2.463 180.043 177.584 -0.007 0.000 1.169 35 A CA 2.078 54.134 52.037 0.031 0.000 0.635 35 A CB -0.975 18.043 19.000 0.029 0.000 0.810 35 A HN 1.126 nan 8.150 nan 0.000 0.446 36 A N -0.246 122.564 122.820 -0.017 0.000 1.940 36 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 36 A C 1.437 178.946 177.584 -0.124 0.000 1.176 36 A CA 1.552 53.557 52.037 -0.054 0.000 0.631 36 A CB -0.512 18.463 19.000 -0.042 0.000 0.814 36 A HN 1.142 nan 8.150 nan 0.000 0.446 37 L N -7.275 113.828 121.223 -0.199 0.000 3.320 37 L HA 0.648 4.988 4.340 -0.000 0.000 0.331 37 L C -0.172 176.138 176.870 -0.933 0.000 1.306 37 L CA -0.363 54.192 54.840 -0.476 0.000 0.892 37 L CB 0.208 41.945 42.059 -0.536 0.000 1.337 37 L HN 0.057 nan 8.230 nan 0.000 0.604 38 Y N -1.596 118.668 120.300 -0.060 0.000 2.937 38 Y HA 0.129 4.679 4.550 -0.000 0.000 0.316 38 Y C 1.979 177.839 175.900 -0.067 0.000 0.925 38 Y CA -0.468 57.578 58.100 -0.090 0.000 1.110 38 Y CB -0.030 38.320 38.460 -0.183 0.000 1.436 38 Y HN 0.187 nan 8.280 nan 0.000 0.573 39 R N 1.511 122.041 120.500 0.051 0.000 2.196 39 R HA -0.221 4.119 4.340 -0.000 0.000 0.227 39 R C 1.275 177.602 176.300 0.045 0.000 1.108 39 R CA 2.927 59.051 56.100 0.041 0.000 0.884 39 R CB -0.494 29.815 30.300 0.015 0.000 0.839 39 R HN 0.152 nan 8.270 nan 0.000 0.431 40 D N 0.001 120.418 120.400 0.028 0.000 2.472 40 D HA -0.337 4.303 4.640 -0.000 0.000 0.194 40 D C 1.773 178.113 176.300 0.065 0.000 1.023 40 D CA 2.347 56.368 54.000 0.035 0.000 0.869 40 D CB -0.890 39.923 40.800 0.022 0.000 0.997 40 D HN 0.547 nan 8.370 nan 0.000 0.463 41 A N 0.617 123.500 122.820 0.105 0.000 1.842 41 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 41 A C 2.610 180.287 177.584 0.155 0.000 1.206 41 A CA 2.119 54.261 52.037 0.176 0.000 0.630 41 A CB -1.192 18.006 19.000 0.329 0.000 0.839 41 A HN 0.309 nan 8.150 nan 0.000 0.447 42 L N -0.508 120.780 121.223 0.108 0.000 2.054 42 L HA -0.335 4.005 4.340 -0.000 0.000 0.220 42 L C 2.750 179.661 176.870 0.068 0.000 1.081 42 L CA 2.190 57.070 54.840 0.067 0.000 0.780 42 L CB -0.831 41.245 42.059 0.027 0.000 0.893 42 L HN 0.530 nan 8.230 nan 0.000 0.438 43 E N -0.104 120.131 120.200 0.057 0.000 2.017 43 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 43 E C 1.315 177.938 176.600 0.039 0.000 0.997 43 E CA 0.936 57.362 56.400 0.043 0.000 0.804 43 E CB -0.322 29.399 29.700 0.034 0.000 0.757 43 E HN 0.509 nan 8.360 nan 0.000 0.448 44 S N 2.306 118.031 115.700 0.042 0.000 2.513 44 S HA -0.099 4.371 4.470 -0.000 0.000 0.288 44 S C -1.459 173.147 174.600 0.010 0.000 1.300 44 S CA -0.214 58.003 58.200 0.029 0.000 1.027 44 S CB 0.444 63.669 63.200 0.042 0.000 0.780 44 S HN -0.023 nan 8.310 nan 0.000 0.492 45 P HA 0.228 nan 4.420 nan 0.000 0.253 45 P C -0.401 176.833 177.300 -0.109 0.000 1.260 45 P CA 0.164 63.229 63.100 -0.057 0.000 0.800 45 P CB 0.069 31.738 31.700 -0.052 0.000 1.162 46 E N 0.937 121.101 120.200 -0.060 0.000 2.130 46 E HA 0.171 4.521 4.350 -0.000 0.000 0.284 46 E C -0.176 176.404 176.600 -0.033 0.000 1.018 46 E CA -0.690 55.667 56.400 -0.071 0.000 0.817 46 E CB -0.033 29.659 29.700 -0.013 0.000 1.078 46 E HN 0.382 nan 8.360 nan 0.000 0.396 47 H N 0.772 119.850 119.070 0.013 0.000 3.001 47 H HA -0.003 4.553 4.556 -0.000 0.000 0.334 47 H C 0.647 175.960 175.328 -0.024 0.000 1.034 47 H CA -0.089 55.968 56.048 0.014 0.000 1.420 47 H CB 0.579 30.342 29.762 0.001 0.000 1.405 47 H HN 0.505 nan 8.280 nan 0.000 0.593 48 C N 1.414 120.750 119.300 0.059 0.000 3.019 48 C HA 0.225 4.685 4.460 -0.000 0.000 0.295 48 C C -0.042 174.771 174.990 -0.295 0.000 1.256 48 C CA 0.564 59.464 59.018 -0.198 0.000 1.706 48 C CB -0.752 26.706 27.740 -0.469 0.000 2.153 48 C HN 0.932 nan 8.230 nan 0.000 0.618 49 S N -0.914 114.705 115.700 -0.135 0.000 2.678 49 S HA 0.191 4.661 4.470 -0.000 0.000 0.290 49 S C -2.612 172.046 174.600 0.097 0.000 1.047 49 S CA -0.541 57.646 58.200 -0.022 0.000 0.851 49 S CB 0.688 63.889 63.200 0.001 0.000 1.058 49 S HN -0.134 nan 8.310 nan 0.000 0.451 50 P HA -0.215 nan 4.420 nan 0.000 0.218 50 P C 1.052 178.539 177.300 0.311 0.000 1.146 50 P CA 1.481 64.622 63.100 0.069 0.000 0.813 50 P CB -0.220 31.366 31.700 -0.190 0.000 0.778 51 H N -0.477 118.833 119.070 0.399 0.000 2.256 51 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 51 H C 2.345 177.635 175.328 -0.063 0.000 1.071 51 H CA 1.430 57.530 56.048 0.086 0.000 1.280 51 H CB -1.038 28.785 29.762 0.102 0.000 1.370 51 H HN 0.357 nan 8.280 nan 0.000 0.490 52 H N -0.223 118.866 119.070 0.032 0.000 2.267 52 H HA -0.165 4.391 4.556 -0.000 0.000 0.291 52 H C 2.232 177.536 175.328 -0.040 0.000 1.094 52 H CA 1.717 57.746 56.048 -0.033 0.000 1.227 52 H CB -0.141 29.633 29.762 0.021 0.000 1.351 52 H HN 0.287 nan 8.280 nan 0.000 0.483 53 T N 0.753 115.401 114.554 0.155 0.000 2.531 53 T HA -0.317 4.033 4.350 -0.000 0.000 0.261 53 T C 2.280 176.986 174.700 0.011 0.000 1.141 53 T CA 1.841 63.995 62.100 0.090 0.000 1.176 53 T CB -0.790 68.126 68.868 0.080 0.000 0.863 53 T HN 0.547 nan 8.240 nan 0.000 0.424 54 A N 1.269 124.055 122.820 -0.057 0.000 1.896 54 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 54 A C 2.262 179.767 177.584 -0.132 0.000 1.206 54 A CA 2.200 54.149 52.037 -0.146 0.000 0.647 54 A CB -1.163 17.570 19.000 -0.444 0.000 0.828 54 A HN 0.432 nan 8.150 nan 0.000 0.455 55 L N -0.086 121.000 121.223 -0.229 0.000 1.997 55 L HA -0.258 4.081 4.340 -0.000 0.000 0.216 55 L C 2.526 179.398 176.870 0.003 0.000 1.074 55 L CA 2.601 57.392 54.840 -0.082 0.000 0.763 55 L CB -0.856 41.117 42.059 -0.143 0.000 0.890 55 L HN 0.487 nan 8.230 nan 0.000 0.434 56 R N -0.879 119.625 120.500 0.006 0.000 2.113 56 R HA -0.195 4.145 4.340 -0.000 0.000 0.231 56 R C 2.151 178.493 176.300 0.070 0.000 1.129 56 R CA 1.782 57.910 56.100 0.046 0.000 0.915 56 R CB -0.960 29.373 30.300 0.056 0.000 0.837 56 R HN 0.445 nan 8.270 nan 0.000 0.430 57 Q N 0.302 120.139 119.800 0.061 0.000 2.182 57 Q HA -0.278 4.062 4.340 -0.000 0.000 0.213 57 Q C 2.164 178.230 176.000 0.109 0.000 1.000 57 Q CA 2.275 58.123 55.803 0.075 0.000 0.889 57 Q CB -0.500 28.271 28.738 0.055 0.000 0.932 57 Q HN 0.512 nan 8.270 nan 0.000 0.415 58 A N 0.508 123.398 122.820 0.116 0.000 1.855 58 A HA -0.078 4.242 4.320 -0.000 0.000 0.213 58 A C 2.204 179.948 177.584 0.267 0.000 1.195 58 A CA 0.855 53.002 52.037 0.184 0.000 0.610 58 A CB -0.663 18.435 19.000 0.163 0.000 0.837 58 A HN 0.265 nan 8.150 nan 0.000 0.444 59 I N -0.139 120.549 120.570 0.197 0.000 2.290 59 I HA -0.341 3.829 4.170 -0.000 0.000 0.253 59 I C 2.352 178.618 176.117 0.249 0.000 1.112 59 I CA 1.307 62.730 61.300 0.204 0.000 1.377 59 I CB -0.190 37.887 38.000 0.128 0.000 1.060 59 I HN 0.331 nan 8.210 nan 0.000 0.428 60 L N -1.224 120.121 121.223 0.203 0.000 2.049 60 L HA -0.217 4.123 4.340 -0.000 0.000 0.203 60 L C 2.671 179.671 176.870 0.217 0.000 1.074 60 L CA 1.009 55.954 54.840 0.175 0.000 0.749 60 L CB -0.542 41.588 42.059 0.118 0.000 0.907 60 L HN 0.399 nan 8.230 nan 0.000 0.439 61 C N -0.096 119.373 119.300 0.280 0.000 2.396 61 C HA -0.276 4.184 4.460 -0.000 0.000 0.277 61 C C 2.741 178.021 174.990 0.483 0.000 1.231 61 C CA 0.799 60.032 59.018 0.358 0.000 1.775 61 C CB -1.103 26.866 27.740 0.380 0.000 2.036 61 C HN 0.765 nan 8.230 nan 0.000 0.484 62 W N 1.133 122.628 121.300 0.324 0.000 2.335 62 W HA -0.052 4.608 4.660 -0.000 0.000 0.311 62 W C 2.148 178.551 176.519 -0.193 0.000 1.213 62 W CA 1.477 58.688 57.345 -0.223 0.000 1.274 62 W CB -0.854 28.513 29.460 -0.154 0.000 1.148 62 W HN 0.465 nan 8.180 nan 0.000 0.498 63 G N 0.775 109.539 108.800 -0.060 0.000 2.446 63 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.217 63 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.217 63 G C 1.097 175.845 174.900 -0.253 0.000 1.168 63 G CA 1.488 46.476 45.100 -0.185 0.000 0.771 63 G HN 0.194 nan 8.290 nan 0.000 0.551 64 D N 0.315 120.633 120.400 -0.135 0.000 2.158 64 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 64 D C 2.528 178.698 176.300 -0.216 0.000 0.995 64 D CA 0.399 54.326 54.000 -0.122 0.000 0.846 64 D CB -0.209 40.571 40.800 -0.035 0.000 0.941 64 D HN 0.190 nan 8.370 nan 0.000 0.456 65 L N -0.205 120.803 121.223 -0.358 0.000 2.056 65 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 65 L C 2.249 178.789 176.870 -0.551 0.000 1.078 65 L CA 0.900 55.452 54.840 -0.480 0.000 0.749 65 L CB -0.494 41.078 42.059 -0.811 0.000 0.901 65 L HN 0.110 nan 8.230 nan 0.000 0.433 66 M N -0.325 118.836 119.600 -0.732 0.000 2.108 66 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 66 M C 2.290 178.435 176.300 -0.258 0.000 1.066 66 M CA 1.880 56.865 55.300 -0.525 0.000 1.107 66 M CB -1.278 31.038 32.600 -0.473 0.000 1.356 66 M HN 0.145 nan 8.290 nan 0.000 0.406 67 T N 0.488 114.917 114.554 -0.207 0.000 2.737 67 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 67 T C 1.760 176.424 174.700 -0.060 0.000 1.038 67 T CA 1.292 63.336 62.100 -0.095 0.000 1.144 67 T CB -0.485 68.334 68.868 -0.081 0.000 0.866 67 T HN 0.373 nan 8.240 nan 0.000 0.434 68 L N 1.530 122.679 121.223 -0.124 0.000 2.103 68 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 68 L C 2.392 179.271 176.870 0.016 0.000 1.080 68 L CA 2.128 56.904 54.840 -0.106 0.000 0.764 68 L CB -0.909 41.075 42.059 -0.125 0.000 0.890 68 L HN 0.229 nan 8.230 nan 0.000 0.435 69 A N -1.594 121.205 122.820 -0.035 0.000 1.825 69 A HA -0.189 4.130 4.320 -0.000 0.000 0.214 69 A C 2.300 179.927 177.584 0.071 0.000 1.206 69 A CA 2.176 54.218 52.037 0.009 0.000 0.609 69 A CB -1.471 17.486 19.000 -0.072 0.000 0.851 69 A HN 0.446 nan 8.150 nan 0.000 0.445 70 T N -1.543 113.032 114.554 0.035 0.000 2.792 70 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 70 T C 1.390 176.175 174.700 0.141 0.000 1.059 70 T CA 1.972 64.108 62.100 0.059 0.000 1.136 70 T CB -0.333 68.553 68.868 0.030 0.000 0.846 70 T HN 0.693 nan 8.240 nan 0.000 0.489 71 W N -0.017 121.257 121.300 -0.044 0.000 2.481 71 W HA 0.083 4.742 4.660 -0.000 0.000 0.293 71 W C 1.958 178.463 176.519 -0.024 0.000 1.201 71 W CA -0.075 57.251 57.345 -0.030 0.000 1.328 71 W CB -0.289 29.153 29.460 -0.030 0.000 1.112 71 W HN -0.137 nan 8.180 nan 0.000 0.546 72 V N 1.901 122.191 119.914 0.627 0.000 2.828 72 V HA -0.194 3.926 4.120 -0.000 0.000 0.260 72 V C 2.178 178.307 176.094 0.058 0.000 1.101 72 V CA 2.010 64.550 62.300 0.401 0.000 1.123 72 V CB -1.152 30.857 31.823 0.309 0.000 0.704 72 V HN 0.423 nan 8.190 nan 0.000 0.493 73 G N -1.359 107.468 108.800 0.045 0.000 2.616 73 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 73 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 73 G C 1.343 176.177 174.900 -0.109 0.000 1.284 73 G CA 1.045 46.132 45.100 -0.021 0.000 0.823 73 G HN 0.431 nan 8.290 nan 0.000 0.569 74 T N 0.167 114.637 114.554 -0.140 0.000 3.667 74 T HA 0.218 4.568 4.350 -0.000 0.000 0.240 74 T C 0.942 175.415 174.700 -0.378 0.000 0.919 74 T CA 0.571 62.553 62.100 -0.196 0.000 0.928 74 T CB -0.694 68.090 68.868 -0.140 0.000 1.151 74 T HN 0.278 nan 8.240 nan 0.000 0.644 75 N N -0.469 117.951 118.700 -0.466 0.000 2.143 75 N HA 0.107 4.847 4.740 -0.000 0.000 0.294 75 N C -0.525 174.695 175.510 -0.483 0.000 0.929 75 N CA -0.296 52.327 53.050 -0.712 0.000 0.723 75 N CB 0.187 37.627 38.487 -1.745 0.000 1.981 75 N HN 0.288 nan 8.380 nan 0.000 0.854 76 L N 2.220 123.240 121.223 -0.338 0.000 2.417 76 L HA 0.166 4.506 4.340 -0.000 0.000 0.268 76 L C 1.358 178.163 176.870 -0.109 0.000 1.158 76 L CA 0.717 55.469 54.840 -0.146 0.000 0.819 76 L CB 1.134 43.178 42.059 -0.025 0.000 1.112 76 L HN 0.070 nan 8.230 nan 0.000 0.458 77 E N 1.012 121.170 120.200 -0.069 0.000 2.205 77 E HA 0.001 4.351 4.350 -0.000 0.000 0.219 77 E C -0.379 176.202 176.600 -0.031 0.000 0.948 77 E CA 0.167 56.534 56.400 -0.055 0.000 0.993 77 E CB -0.355 29.315 29.700 -0.050 0.000 1.441 77 E HN 0.677 nan 8.360 nan 0.000 0.511 78 D N 2.564 122.952 120.400 -0.020 0.000 3.465 78 D HA -0.117 4.523 4.640 -0.000 0.000 0.252 78 D C -1.757 174.538 176.300 -0.007 0.000 1.399 78 D CA -0.492 53.502 54.000 -0.011 0.000 0.946 78 D CB 0.506 41.303 40.800 -0.005 0.000 1.183 78 D HN -0.065 nan 8.370 nan 0.000 0.622 79 P HA -0.314 nan 4.420 nan 0.000 0.218 79 P C 1.299 178.602 177.300 0.005 0.000 1.165 79 P CA 2.731 65.829 63.100 -0.004 0.000 0.922 79 P CB -0.194 31.504 31.700 -0.004 0.000 0.794 80 A N -0.351 122.472 122.820 0.006 0.000 1.985 80 A HA -0.316 4.004 4.320 -0.000 0.000 0.223 80 A C 2.368 179.961 177.584 0.016 0.000 1.189 80 A CA 3.278 55.322 52.037 0.011 0.000 0.658 80 A CB -1.657 17.348 19.000 0.008 0.000 0.820 80 A HN 0.458 nan 8.150 nan 0.000 0.464 81 S N 0.076 115.785 115.700 0.014 0.000 2.412 81 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 81 S C 1.888 176.505 174.600 0.029 0.000 1.048 81 S CA 0.757 58.969 58.200 0.020 0.000 0.954 81 S CB -0.515 62.694 63.200 0.015 0.000 0.840 81 S HN 0.756 nan 8.310 nan 0.000 0.503 82 R N 1.837 122.351 120.500 0.023 0.000 2.261 82 R HA -0.049 4.291 4.340 -0.000 0.000 0.236 82 R C 0.882 177.206 176.300 0.040 0.000 1.141 82 R CA 1.909 58.027 56.100 0.030 0.000 1.001 82 R CB -0.712 29.591 30.300 0.005 0.000 0.866 82 R HN 0.291 nan 8.270 nan 0.000 0.468 83 D N 0.020 120.440 120.400 0.034 0.000 2.262 83 D HA -0.005 4.635 4.640 -0.000 0.000 0.212 83 D C 1.657 177.990 176.300 0.055 0.000 0.964 83 D CA 0.415 54.439 54.000 0.040 0.000 0.875 83 D CB -0.105 40.713 40.800 0.031 0.000 0.996 83 D HN 0.106 nan 8.370 nan 0.000 0.497 84 L N 0.668 121.921 121.223 0.051 0.000 2.013 84 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 84 L C 2.370 179.295 176.870 0.092 0.000 1.073 84 L CA 1.267 56.143 54.840 0.059 0.000 0.753 84 L CB -0.616 41.464 42.059 0.035 0.000 0.890 84 L HN -0.083 nan 8.230 nan 0.000 0.432 85 V N -1.510 118.455 119.914 0.086 0.000 2.223 85 V HA -0.289 3.831 4.120 -0.000 0.000 0.244 85 V C 2.413 178.589 176.094 0.138 0.000 1.045 85 V CA 1.696 64.067 62.300 0.118 0.000 1.000 85 V CB -0.225 31.661 31.823 0.105 0.000 0.635 85 V HN 0.237 nan 8.190 nan 0.000 0.445 86 V N 0.938 120.910 119.914 0.097 0.000 2.527 86 V HA -0.268 3.852 4.120 -0.000 0.000 0.255 86 V C 2.625 178.767 176.094 0.080 0.000 1.081 86 V CA 2.489 64.834 62.300 0.074 0.000 1.092 86 V CB -0.586 31.269 31.823 0.053 0.000 0.673 86 V HN 0.822 nan 8.190 nan 0.000 0.470 87 S N -1.632 114.130 115.700 0.104 0.000 2.406 87 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 87 S C 1.952 176.631 174.600 0.132 0.000 1.030 87 S CA 0.961 59.223 58.200 0.102 0.000 0.958 87 S CB -0.647 62.611 63.200 0.097 0.000 0.811 87 S HN 0.566 nan 8.310 nan 0.000 0.489 88 Y N 2.784 123.114 120.300 0.049 0.000 2.081 88 Y HA -0.151 4.399 4.550 0.000 0.000 0.280 88 Y C 2.371 178.318 175.900 0.077 0.000 1.163 88 Y CA 1.404 59.539 58.100 0.059 0.000 1.135 88 Y CB -0.897 37.593 38.460 0.050 0.000 0.970 88 Y HN 0.126 nan 8.280 nan 0.000 0.498 89 V N 0.726 120.691 119.914 0.085 0.000 2.214 89 V HA -0.419 3.701 4.120 -0.000 0.000 0.247 89 V C 1.994 178.085 176.094 -0.006 0.000 1.051 89 V CA 2.560 64.851 62.300 -0.014 0.000 1.003 89 V CB -0.939 30.861 31.823 -0.039 0.000 0.635 89 V HN 0.454 nan 8.190 nan 0.000 0.447 90 N N -1.398 117.321 118.700 0.032 0.000 2.417 90 N HA -0.145 4.595 4.740 -0.000 0.000 0.187 90 N C 1.418 176.996 175.510 0.113 0.000 1.027 90 N CA 1.726 54.839 53.050 0.106 0.000 0.891 90 N CB 0.011 38.546 38.487 0.081 0.000 0.956 90 N HN 0.555 nan 8.380 nan 0.000 0.442 91 T N -1.100 113.478 114.554 0.039 0.000 3.518 91 T HA 0.125 4.475 4.350 -0.000 0.000 0.211 91 T C 1.248 175.924 174.700 -0.039 0.000 0.940 91 T CA -0.179 61.930 62.100 0.015 0.000 1.307 91 T CB -0.186 68.694 68.868 0.019 0.000 1.392 91 T HN 0.144 nan 8.240 nan 0.000 0.382 92 N N 1.651 120.261 118.700 -0.151 0.000 2.011 92 N HA -0.136 4.604 4.740 -0.000 0.000 0.199 92 N C 1.960 177.380 175.510 -0.150 0.000 1.047 92 N CA 1.472 54.400 53.050 -0.203 0.000 0.863 92 N CB -0.720 37.524 38.487 -0.406 0.000 1.056 92 N HN 0.052 nan 8.380 nan 0.000 0.427 93 V N 1.486 121.254 119.914 -0.243 0.000 2.380 93 V HA -0.215 3.905 4.120 -0.000 0.000 0.251 93 V C 2.621 179.018 176.094 0.505 0.000 1.063 93 V CA 2.135 64.514 62.300 0.131 0.000 1.055 93 V CB -1.388 30.551 31.823 0.192 0.000 0.657 93 V HN 0.463 nan 8.190 nan 0.000 0.455 94 G N -0.212 108.789 108.800 0.335 0.000 2.480 94 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 94 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 94 G C 1.641 176.588 174.900 0.078 0.000 1.200 94 G CA 1.153 46.413 45.100 0.267 0.000 0.782 94 G HN 0.493 nan 8.290 nan 0.000 0.554 95 L N 0.273 121.489 121.223 -0.012 0.000 2.034 95 L HA -0.206 4.134 4.340 -0.000 0.000 0.217 95 L C 2.863 179.616 176.870 -0.194 0.000 1.077 95 L CA 2.491 57.247 54.840 -0.140 0.000 0.769 95 L CB -0.302 41.678 42.059 -0.132 0.000 0.890 95 L HN 0.195 nan 8.230 nan 0.000 0.435 96 K N -0.664 119.684 120.400 -0.086 0.000 1.978 96 K HA -0.199 4.121 4.320 -0.000 0.000 0.214 96 K C 1.820 178.342 176.600 -0.130 0.000 1.049 96 K CA 2.253 58.455 56.287 -0.143 0.000 0.939 96 K CB -0.521 31.892 32.500 -0.146 0.000 0.721 96 K HN 0.218 nan 8.250 nan 0.000 0.441 97 F N 1.552 121.444 119.950 -0.097 0.000 2.176 97 F HA -0.296 4.231 4.527 -0.000 0.000 0.301 97 F C 2.280 177.964 175.800 -0.193 0.000 1.071 97 F CA 1.419 59.346 58.000 -0.121 0.000 1.289 97 F CB -0.414 38.459 39.000 -0.211 0.000 1.028 97 F HN 0.044 nan 8.300 nan 0.000 0.494 98 R N 0.115 120.556 120.500 -0.098 0.000 2.082 98 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 98 R C 2.116 178.390 176.300 -0.043 0.000 1.136 98 R CA 1.782 57.802 56.100 -0.133 0.000 0.935 98 R CB -1.029 29.117 30.300 -0.256 0.000 0.842 98 R HN 0.391 nan 8.270 nan 0.000 0.430 99 Q N 0.475 120.056 119.800 -0.364 0.000 1.978 99 Q HA -0.252 4.088 4.340 -0.000 0.000 0.211 99 Q C 2.205 178.430 176.000 0.374 0.000 1.013 99 Q CA 1.868 57.674 55.803 0.005 0.000 0.869 99 Q CB -0.360 28.323 28.738 -0.092 0.000 0.953 99 Q HN 0.116 nan 8.270 nan 0.000 0.415 100 L N 0.641 121.980 121.223 0.194 0.000 1.987 100 L HA -0.291 4.049 4.340 -0.000 0.000 0.230 100 L C 2.235 179.219 176.870 0.189 0.000 1.089 100 L CA 1.859 56.778 54.840 0.132 0.000 0.802 100 L CB -1.069 41.006 42.059 0.027 0.000 0.905 100 L HN 0.360 nan 8.230 nan 0.000 0.441 101 L N -2.487 118.846 121.223 0.183 0.000 2.081 101 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 101 L C 2.342 179.348 176.870 0.226 0.000 1.080 101 L CA 1.928 56.871 54.840 0.172 0.000 0.754 101 L CB -0.728 41.395 42.059 0.107 0.000 0.893 101 L HN 0.575 nan 8.230 nan 0.000 0.433 102 W N 0.623 122.014 121.300 0.152 0.000 2.376 102 W HA -0.272 4.388 4.660 -0.000 0.000 0.324 102 W C 2.548 179.125 176.519 0.098 0.000 1.191 102 W CA 1.341 58.789 57.345 0.173 0.000 1.282 102 W CB -0.857 28.837 29.460 0.390 0.000 1.185 102 W HN 0.048 nan 8.180 nan 0.000 0.458 103 F N 1.174 121.363 119.950 0.397 0.000 2.106 103 F HA -0.408 4.119 4.527 -0.000 0.000 0.299 103 F C 2.516 178.117 175.800 -0.331 0.000 1.082 103 F CA 2.761 60.723 58.000 -0.063 0.000 1.244 103 F CB -0.933 38.217 39.000 0.250 0.000 0.997 103 F HN 0.023 nan 8.300 nan 0.000 0.486 104 H N 0.267 119.261 119.070 -0.126 0.000 2.290 104 H HA -0.049 4.507 4.556 -0.000 0.000 0.306 104 H C 2.683 177.729 175.328 -0.471 0.000 1.049 104 H CA 1.816 57.691 56.048 -0.289 0.000 1.288 104 H CB -1.051 28.643 29.762 -0.113 0.000 1.406 104 H HN 0.228 nan 8.280 nan 0.000 0.515 105 I N 0.652 121.097 120.570 -0.209 0.000 2.188 105 I HA -0.393 3.777 4.170 -0.000 0.000 0.246 105 I C 2.428 178.330 176.117 -0.360 0.000 1.033 105 I CA 1.686 62.796 61.300 -0.316 0.000 1.307 105 I CB -0.588 37.331 38.000 -0.135 0.000 1.005 105 I HN 0.144 nan 8.210 nan 0.000 0.421 106 S N -0.103 115.284 115.700 -0.522 0.000 2.356 106 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 106 S C 2.146 176.498 174.600 -0.414 0.000 1.032 106 S CA 1.573 59.435 58.200 -0.564 0.000 1.005 106 S CB -0.395 62.055 63.200 -1.250 0.000 0.867 106 S HN 0.493 nan 8.310 nan 0.000 0.449 107 C N 1.472 120.365 119.300 -0.678 0.000 2.413 107 C HA -0.014 4.446 4.460 -0.000 0.000 0.276 107 C C 2.428 177.147 174.990 -0.451 0.000 1.236 107 C CA 0.449 59.091 59.018 -0.627 0.000 1.735 107 C CB -1.477 25.630 27.740 -1.055 0.000 2.031 107 C HN 0.534 nan 8.230 nan 0.000 0.474 108 L N 0.498 121.411 121.223 -0.517 0.000 2.447 108 L HA -0.136 4.204 4.340 -0.000 0.000 0.225 108 L C 1.787 178.579 176.870 -0.130 0.000 1.148 108 L CA 1.654 56.260 54.840 -0.390 0.000 0.808 108 L CB -0.716 40.875 42.059 -0.781 0.000 0.928 108 L HN 0.565 nan 8.230 nan 0.000 0.448 109 T N -3.175 111.355 114.554 -0.040 0.000 3.043 109 T HA 0.153 4.503 4.350 -0.000 0.000 0.272 109 T C 0.622 175.137 174.700 -0.308 0.000 0.990 109 T CA -0.134 61.938 62.100 -0.047 0.000 0.897 109 T CB 0.290 69.175 68.868 0.029 0.000 1.111 109 T HN 0.075 nan 8.240 nan 0.000 0.529 110 F N 0.945 120.792 119.950 -0.172 0.000 2.938 110 F HA 0.503 5.030 4.527 -0.000 0.000 0.370 110 F C 1.097 176.825 175.800 -0.120 0.000 0.981 110 F CA -0.372 57.549 58.000 -0.131 0.000 1.108 110 F CB 0.594 39.504 39.000 -0.150 0.000 1.086 110 F HN 0.219 nan 8.300 nan 0.000 0.569 111 G N 1.238 110.057 108.800 0.031 0.000 3.209 111 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 111 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 111 G C 0.367 175.251 174.900 -0.027 0.000 1.065 111 G CA -0.244 44.843 45.100 -0.023 0.000 0.812 111 G HN 0.261 nan 8.290 nan 0.000 0.573 112 R N 0.762 121.251 120.500 -0.019 0.000 2.224 112 R HA -0.278 4.062 4.340 -0.000 0.000 0.255 112 R C 2.400 178.765 176.300 0.108 0.000 1.130 112 R CA 2.843 59.002 56.100 0.098 0.000 0.957 112 R CB -0.187 30.285 30.300 0.287 0.000 0.907 112 R HN 0.667 nan 8.270 nan 0.000 0.446 113 E N -0.425 119.836 120.200 0.103 0.000 2.002 113 E HA -0.175 4.175 4.350 -0.000 0.000 0.205 113 E C 2.043 178.701 176.600 0.098 0.000 1.020 113 E CA 2.188 58.649 56.400 0.102 0.000 0.856 113 E CB -0.932 28.819 29.700 0.085 0.000 0.788 113 E HN 0.358 nan 8.360 nan 0.000 0.477 114 T N 1.198 115.805 114.554 0.088 0.000 2.685 114 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 114 T C 2.053 176.800 174.700 0.079 0.000 1.034 114 T CA 1.709 63.869 62.100 0.101 0.000 1.149 114 T CB -0.495 68.457 68.868 0.141 0.000 0.860 114 T HN -0.041 nan 8.240 nan 0.000 0.449 115 V N 1.355 121.269 119.914 -0.001 0.000 2.237 115 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 115 V C 2.524 178.709 176.094 0.150 0.000 1.046 115 V CA 1.651 63.912 62.300 -0.065 0.000 1.007 115 V CB -0.729 30.931 31.823 -0.272 0.000 0.638 115 V HN 0.448 nan 8.190 nan 0.000 0.445 116 L N -0.475 120.858 121.223 0.183 0.000 1.990 116 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 116 L C 2.585 179.584 176.870 0.216 0.000 1.072 116 L CA 2.008 56.996 54.840 0.247 0.000 0.755 116 L CB -0.836 41.362 42.059 0.232 0.000 0.889 116 L HN 0.396 nan 8.230 nan 0.000 0.432 117 E N -0.627 119.678 120.200 0.175 0.000 2.065 117 E HA -0.322 4.028 4.350 -0.000 0.000 0.201 117 E C 2.031 178.740 176.600 0.181 0.000 1.016 117 E CA 2.144 58.634 56.400 0.149 0.000 0.818 117 E CB -0.369 29.407 29.700 0.126 0.000 0.749 117 E HN 0.413 nan 8.360 nan 0.000 0.453 118 Y N 1.429 121.784 120.300 0.091 0.000 2.014 118 Y HA -0.329 4.221 4.550 -0.000 0.000 0.272 118 Y C 2.155 178.154 175.900 0.164 0.000 1.164 118 Y CA 1.974 60.142 58.100 0.113 0.000 1.114 118 Y CB -0.496 38.022 38.460 0.095 0.000 0.961 118 Y HN -0.014 nan 8.280 nan 0.000 0.489 119 L N -1.009 120.482 121.223 0.448 0.000 2.034 119 L HA -0.350 3.990 4.340 -0.000 0.000 0.217 119 L C 2.442 179.409 176.870 0.161 0.000 1.077 119 L CA 1.724 56.750 54.840 0.309 0.000 0.769 119 L CB -1.066 41.189 42.059 0.326 0.000 0.890 119 L HN 0.207 nan 8.230 nan 0.000 0.435 120 V N -0.940 119.052 119.914 0.130 0.000 2.287 120 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 120 V C 2.544 178.642 176.094 0.008 0.000 1.053 120 V CA 2.230 64.570 62.300 0.066 0.000 1.027 120 V CB -0.233 31.626 31.823 0.060 0.000 0.646 120 V HN 0.407 nan 8.190 nan 0.000 0.447 121 S N -0.803 114.885 115.700 -0.021 0.000 2.406 121 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 121 S C 1.713 176.244 174.600 -0.114 0.000 1.020 121 S CA 1.372 59.528 58.200 -0.073 0.000 0.965 121 S CB -0.390 62.754 63.200 -0.093 0.000 0.798 121 S HN 0.609 nan 8.310 nan 0.000 0.488 122 F N 2.745 122.497 119.950 -0.330 0.000 2.134 122 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 122 F C 2.192 177.957 175.800 -0.058 0.000 1.097 122 F CA 1.140 58.950 58.000 -0.317 0.000 1.264 122 F CB -1.000 37.725 39.000 -0.459 0.000 1.001 122 F HN 0.200 nan 8.300 nan 0.000 0.479 123 G N 0.227 109.121 108.800 0.157 0.000 2.587 123 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 123 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 123 G C 1.842 176.634 174.900 -0.179 0.000 1.240 123 G CA 1.410 46.468 45.100 -0.070 0.000 0.794 123 G HN 0.325 nan 8.290 nan 0.000 0.580 124 V N 0.063 119.883 119.914 -0.157 0.000 2.265 124 V HA -0.300 3.820 4.120 -0.000 0.000 0.259 124 V C 2.250 178.284 176.094 -0.101 0.000 1.084 124 V CA 2.952 65.175 62.300 -0.127 0.000 1.076 124 V CB -0.483 31.298 31.823 -0.069 0.000 0.680 124 V HN 0.657 nan 8.190 nan 0.000 0.452 125 W N -0.176 120.945 121.300 -0.298 0.000 2.316 125 W HA -0.182 4.477 4.660 -0.000 0.000 0.324 125 W C 2.306 178.633 176.519 -0.320 0.000 1.196 125 W CA 2.084 59.233 57.345 -0.326 0.000 1.232 125 W CB -0.701 28.474 29.460 -0.474 0.000 1.191 125 W HN 0.216 nan 8.180 nan 0.000 0.453 126 I N 1.285 121.763 120.570 -0.155 0.000 2.462 126 I HA -0.355 3.815 4.170 -0.000 0.000 0.259 126 I C 2.122 178.069 176.117 -0.282 0.000 1.156 126 I CA 1.648 62.744 61.300 -0.340 0.000 1.417 126 I CB -0.324 37.772 38.000 0.159 0.000 1.088 126 I HN 0.134 nan 8.210 nan 0.000 0.442 127 R N -0.159 120.195 120.500 -0.243 0.000 2.313 127 R HA 0.036 4.376 4.340 -0.000 0.000 0.199 127 R C 0.032 176.213 176.300 -0.198 0.000 0.958 127 R CA 0.260 56.242 56.100 -0.197 0.000 1.047 127 R CB 0.042 30.188 30.300 -0.257 0.000 0.955 127 R HN 0.151 nan 8.270 nan 0.000 0.481 128 T N 2.869 117.242 114.554 -0.301 0.000 2.767 128 T HA 0.268 4.618 4.350 -0.000 0.000 0.284 128 T C -2.561 172.002 174.700 -0.229 0.000 0.973 128 T CA -1.652 60.305 62.100 -0.239 0.000 0.996 128 T CB 1.650 70.352 68.868 -0.277 0.000 0.927 128 T HN -0.011 nan 8.240 nan 0.000 0.456 129 P HA 0.085 nan 4.420 nan 0.000 0.262 129 P C -2.121 175.049 177.300 -0.216 0.000 1.182 129 P CA -1.201 61.833 63.100 -0.110 0.000 0.761 129 P CB 0.314 32.020 31.700 0.011 0.000 0.795 130 P HA -0.290 nan 4.420 nan 0.000 0.218 130 P C 1.505 178.596 177.300 -0.347 0.000 1.154 130 P CA 2.518 65.453 63.100 -0.275 0.000 0.872 130 P CB -0.492 31.083 31.700 -0.207 0.000 0.790 131 A N -1.926 120.581 122.820 -0.520 0.000 2.067 131 A HA -0.240 4.080 4.320 -0.000 0.000 0.224 131 A C 1.371 178.352 177.584 -1.005 0.000 1.172 131 A CA 2.134 53.639 52.037 -0.886 0.000 0.662 131 A CB -1.628 16.536 19.000 -1.393 0.000 0.814 131 A HN 0.310 nan 8.150 nan 0.000 0.468 132 Y N -2.479 117.758 120.300 -0.104 0.000 2.499 132 Y HA 0.346 4.896 4.550 -0.000 0.000 0.253 132 Y C 0.783 176.608 175.900 -0.125 0.000 1.105 132 Y CA -0.749 57.292 58.100 -0.098 0.000 1.240 132 Y CB -0.068 38.336 38.460 -0.094 0.000 1.289 132 Y HN 0.220 nan 8.280 nan 0.000 0.534 133 R N 3.165 123.591 120.500 -0.122 0.000 2.522 133 R HA 0.182 4.522 4.340 -0.000 0.000 0.284 133 R C -2.782 173.482 176.300 -0.060 0.000 1.032 133 R CA -1.301 54.657 56.100 -0.236 0.000 1.049 133 R CB -0.012 29.998 30.300 -0.484 0.000 0.956 133 R HN -0.057 nan 8.270 nan 0.000 0.422 134 P HA 0.059 nan 4.420 nan 0.000 0.272 134 P C -2.065 175.352 177.300 0.196 0.000 1.230 134 P CA -1.128 62.055 63.100 0.138 0.000 0.788 134 P CB 0.384 32.194 31.700 0.184 0.000 0.949 135 P HA -0.237 nan 4.420 nan 0.000 0.209 135 P C -0.051 177.368 177.300 0.197 0.000 1.167 135 P CA 1.776 64.948 63.100 0.119 0.000 0.941 135 P CB -0.133 31.611 31.700 0.073 0.000 0.787 136 N N -0.356 118.436 118.700 0.153 0.000 2.473 136 N HA 0.378 5.118 4.740 -0.000 0.000 0.291 136 N C -0.066 175.412 175.510 -0.053 0.000 1.083 136 N CA -0.315 52.790 53.050 0.092 0.000 0.951 136 N CB 1.203 39.702 38.487 0.019 0.000 1.164 136 N HN 0.118 nan 8.380 nan 0.000 0.480 137 A N 2.287 124.887 122.820 -0.366 0.000 2.346 137 A HA 0.436 4.756 4.320 -0.000 0.000 0.252 137 A C -2.106 175.013 177.584 -0.774 0.000 1.089 137 A CA -0.857 50.354 52.037 -1.376 0.000 0.797 137 A CB -0.511 17.445 19.000 -1.741 0.000 1.047 137 A HN 0.449 nan 8.150 nan 0.000 0.494 138 P HA 0.304 nan 4.420 nan 0.000 0.281 138 P C -0.463 176.859 177.300 0.037 0.000 1.286 138 P CA 0.097 62.980 63.100 -0.361 0.000 0.772 138 P CB 0.152 31.567 31.700 -0.474 0.000 0.862 139 I N 1.016 121.674 120.570 0.147 0.000 2.532 139 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 139 I C 0.038 176.415 176.117 0.432 0.000 1.014 139 I CA -1.381 60.092 61.300 0.289 0.000 1.340 139 I CB 0.935 38.991 38.000 0.093 0.000 1.422 139 I HN 0.113 nan 8.210 nan 0.000 0.528 140 L N 5.022 126.311 121.223 0.108 0.000 2.313 140 L HA 0.437 4.777 4.340 -0.000 0.000 0.282 140 L C 0.120 176.912 176.870 -0.130 0.000 1.092 140 L CA 0.848 55.522 54.840 -0.276 0.000 0.831 140 L CB 0.918 42.327 42.059 -1.083 0.000 1.159 140 L HN 0.878 nan 8.230 nan 0.000 0.442 141 S N 1.839 117.578 115.700 0.065 0.000 2.740 141 S HA 0.550 5.020 4.470 -0.000 0.000 0.300 141 S C 0.814 175.643 174.600 0.381 0.000 1.147 141 S CA 0.070 58.421 58.200 0.252 0.000 0.871 141 S CB 1.513 64.812 63.200 0.166 0.000 1.173 141 S HN 0.734 nan 8.310 nan 0.000 0.510 142 T N 1.506 116.249 114.554 0.315 0.000 3.043 142 T HA 0.282 4.632 4.350 -0.000 0.000 0.263 142 T C 0.682 175.449 174.700 0.111 0.000 1.094 142 T CA 0.649 62.863 62.100 0.190 0.000 1.127 142 T CB -1.225 67.637 68.868 -0.010 0.000 0.905 142 T HN 1.080 nan 8.240 nan 0.000 0.490 143 L N 0.000 121.280 121.223 0.095 0.000 2.949 143 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 143 L CA 0.000 54.880 54.840 0.067 0.000 0.813 143 L CB 0.000 42.105 42.059 0.077 0.000 0.961 143 L HN 0.000 nan 8.230 nan 0.000 0.502