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 3esi_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLPVELVRHD VKKTDETSQV ELMLQVDPDL FWFNGHFTGQ PLLPGVAQLD DATA SEQUENCE WVMHYATTVL AQGWTFLSIE NIKFQQPILP GKTLRLVLIW HAGKQSLTFS DATA SEQUENCE YSILEGDTER TASSGKIKLT PIME 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.572 176.300 0.454 0.000 1.140 1 M CA 0.000 55.448 55.300 0.247 0.000 0.988 1 M CB 0.000 32.713 32.600 0.188 0.000 1.302 2 L N 3.113 124.387 121.223 0.085 0.000 2.375 2 L HA 0.489 4.830 4.340 0.003 0.000 0.268 2 L C -1.850 174.775 176.870 -0.408 0.000 1.058 2 L CA -1.582 53.106 54.840 -0.254 0.000 0.803 2 L CB 0.941 42.784 42.059 -0.360 0.000 1.212 2 L HN -0.055 nan 8.230 nan 0.000 0.451 3 P HA 0.125 nan 4.420 nan 0.000 0.276 3 P C -0.818 176.306 177.300 -0.293 0.000 1.252 3 P CA -0.375 62.317 63.100 -0.681 0.000 0.802 3 P CB 1.264 32.295 31.700 -1.115 0.000 1.035 4 V N 1.696 121.522 119.914 -0.147 0.000 2.488 4 V HA 0.065 4.187 4.120 0.003 0.000 0.277 4 V C 0.982 177.030 176.094 -0.077 0.000 1.046 4 V CA 0.009 62.261 62.300 -0.080 0.000 0.986 4 V CB 0.016 31.818 31.823 -0.035 0.000 0.989 4 V HN 0.574 nan 8.190 nan 0.000 0.475 5 E N 4.153 124.320 120.200 -0.055 0.000 2.070 5 E HA 0.217 4.569 4.350 0.003 0.000 0.282 5 E C 0.540 177.106 176.600 -0.056 0.000 1.104 5 E CA -0.235 56.127 56.400 -0.065 0.000 0.876 5 E CB 0.687 30.374 29.700 -0.022 0.000 1.055 5 E HN 0.622 nan 8.360 nan 0.000 0.401 6 L N 3.392 124.575 121.223 -0.067 0.000 2.049 6 L HA 0.086 4.427 4.340 0.003 0.000 0.203 6 L C 0.322 177.162 176.870 -0.051 0.000 1.074 6 L CA 0.570 55.382 54.840 -0.047 0.000 0.749 6 L CB 0.121 42.156 42.059 -0.041 0.000 0.907 6 L HN 0.299 nan 8.230 nan 0.000 0.439 7 V N -0.698 119.161 119.914 -0.091 0.000 2.888 7 V HA 0.383 4.505 4.120 0.003 0.000 0.309 7 V C -0.748 175.247 176.094 -0.165 0.000 1.114 7 V CA -0.746 61.499 62.300 -0.091 0.000 0.940 7 V CB 2.547 34.321 31.823 -0.083 0.000 1.021 7 V HN 0.193 nan 8.190 nan 0.000 0.426 8 R N 2.428 122.871 120.500 -0.095 0.000 2.422 8 R HA 0.489 4.831 4.340 0.003 0.000 0.307 8 R C -0.419 175.898 176.300 0.028 0.000 1.004 8 R CA -0.490 55.548 56.100 -0.103 0.000 0.882 8 R CB 0.728 30.991 30.300 -0.062 0.000 1.164 8 R HN 0.954 nan 8.270 nan 0.000 0.489 9 H N 1.199 120.243 119.070 -0.043 0.000 2.730 9 H HA 0.044 4.602 4.556 0.003 0.000 0.376 9 H C -0.097 175.219 175.328 -0.019 0.000 1.299 9 H CA -0.496 55.536 56.048 -0.027 0.000 1.447 9 H CB 0.895 30.642 29.762 -0.026 0.000 1.493 9 H HN 0.493 nan 8.280 nan 0.000 0.619 10 D N 0.622 121.090 120.400 0.114 0.000 2.344 10 D HA 0.053 4.695 4.640 0.003 0.000 0.244 10 D C -0.149 176.183 176.300 0.052 0.000 1.134 10 D CA -0.242 53.791 54.000 0.055 0.000 0.930 10 D CB 1.383 42.195 40.800 0.021 0.000 1.175 10 D HN 0.088 nan 8.370 nan 0.000 0.437 11 V N 2.041 121.979 119.914 0.040 0.000 2.572 11 V HA -0.013 4.109 4.120 0.003 0.000 0.291 11 V C 0.794 176.905 176.094 0.028 0.000 1.039 11 V CA 0.163 62.487 62.300 0.039 0.000 1.055 11 V CB 0.185 32.033 31.823 0.042 0.000 0.969 11 V HN 0.293 nan 8.190 nan 0.000 0.482 12 K N 5.248 125.664 120.400 0.025 0.000 2.290 12 K HA 0.335 4.657 4.320 0.003 0.000 0.250 12 K C -0.312 176.290 176.600 0.003 0.000 1.092 12 K CA -0.406 55.887 56.287 0.010 0.000 1.006 12 K CB 0.693 33.197 32.500 0.006 0.000 1.549 12 K HN 0.556 nan 8.250 nan 0.000 0.436 13 K N 1.812 122.214 120.400 0.003 0.000 2.298 13 K HA 0.079 4.401 4.320 0.003 0.000 0.280 13 K C 0.809 177.393 176.600 -0.027 0.000 1.032 13 K CA 0.088 56.370 56.287 -0.007 0.000 0.958 13 K CB 0.916 33.417 32.500 0.002 0.000 0.978 13 K HN 0.575 nan 8.250 nan 0.000 0.472 14 T N -1.316 113.208 114.554 -0.050 0.000 2.602 14 T HA 0.164 4.515 4.350 0.003 0.000 0.235 14 T C 0.683 175.336 174.700 -0.078 0.000 0.882 14 T CA -0.400 61.663 62.100 -0.062 0.000 1.123 14 T CB 0.130 68.952 68.868 -0.077 0.000 1.662 14 T HN 0.403 nan 8.240 nan 0.000 0.536 15 D N 1.089 121.433 120.400 -0.095 0.000 2.095 15 D HA 0.011 4.653 4.640 0.003 0.000 0.192 15 D C 1.844 178.062 176.300 -0.136 0.000 0.990 15 D CA 1.647 55.588 54.000 -0.098 0.000 0.836 15 D CB -0.035 40.708 40.800 -0.096 0.000 0.979 15 D HN 0.698 nan 8.370 nan 0.000 0.447 16 E N -0.912 119.149 120.200 -0.231 0.000 2.364 16 E HA 0.108 4.460 4.350 0.003 0.000 0.203 16 E C 0.270 176.619 176.600 -0.419 0.000 0.888 16 E CA 0.258 56.460 56.400 -0.330 0.000 0.989 16 E CB 0.236 29.651 29.700 -0.475 0.000 0.985 16 E HN 0.266 nan 8.360 nan 0.000 0.499 17 T N -1.197 113.116 114.554 -0.403 0.000 2.856 17 T HA 0.509 4.861 4.350 0.003 0.000 0.292 17 T C 0.166 174.789 174.700 -0.129 0.000 0.980 17 T CA -0.729 61.198 62.100 -0.288 0.000 1.091 17 T CB 1.613 70.339 68.868 -0.235 0.000 0.936 17 T HN -0.093 nan 8.240 nan 0.000 0.503 18 S N 2.245 117.921 115.700 -0.040 0.000 2.472 18 S HA 0.547 5.019 4.470 0.003 0.000 0.303 18 S C -0.868 173.777 174.600 0.076 0.000 1.099 18 S CA -0.743 57.485 58.200 0.047 0.000 1.077 18 S CB 0.932 64.221 63.200 0.150 0.000 1.031 18 S HN 0.851 nan 8.310 nan 0.000 0.487 19 Q N 1.319 121.151 119.800 0.053 0.000 2.484 19 Q HA 0.849 5.191 4.340 0.003 0.000 0.285 19 Q C -1.607 174.422 176.000 0.048 0.000 1.097 19 Q CA -0.911 54.923 55.803 0.051 0.000 0.802 19 Q CB 2.477 31.232 28.738 0.029 0.000 1.444 19 Q HN 0.445 nan 8.270 nan 0.000 0.429 20 V N 0.104 120.041 119.914 0.039 0.000 3.023 20 V HA 0.416 4.538 4.120 0.003 0.000 0.294 20 V C -2.016 174.075 176.094 -0.005 0.000 1.324 20 V CA -0.346 61.970 62.300 0.026 0.000 0.979 20 V CB 2.275 34.108 31.823 0.016 0.000 1.093 20 V HN 0.831 nan 8.190 nan 0.000 0.434 21 E N 4.493 124.682 120.200 -0.017 0.000 2.199 21 E HA 0.696 5.047 4.350 0.003 0.000 0.265 21 E C -1.964 174.481 176.600 -0.257 0.000 0.882 21 E CA -0.638 55.704 56.400 -0.096 0.000 0.759 21 E CB 1.825 31.522 29.700 -0.004 0.000 1.148 21 E HN 0.584 nan 8.360 nan 0.000 0.412 22 L N 3.597 124.659 121.223 -0.269 0.000 2.333 22 L HA 0.552 4.894 4.340 0.003 0.000 0.269 22 L C -0.314 176.401 176.870 -0.258 0.000 1.010 22 L CA -0.564 54.079 54.840 -0.328 0.000 0.818 22 L CB 1.742 43.538 42.059 -0.438 0.000 1.306 22 L HN 0.645 nan 8.230 nan 0.000 0.430 23 M N 3.347 122.805 119.600 -0.237 0.000 2.227 23 M HA 0.681 5.163 4.480 0.003 0.000 0.335 23 M C -1.763 174.474 176.300 -0.105 0.000 1.053 23 M CA -0.304 54.914 55.300 -0.136 0.000 0.973 23 M CB 0.986 33.512 32.600 -0.122 0.000 1.623 23 M HN 0.451 nan 8.290 nan 0.000 0.434 24 L N 3.100 124.301 121.223 -0.037 0.000 2.354 24 L HA 0.602 4.944 4.340 0.003 0.000 0.264 24 L C -0.991 175.897 176.870 0.030 0.000 1.008 24 L CA -0.984 53.843 54.840 -0.023 0.000 0.819 24 L CB 2.185 44.245 42.059 0.002 0.000 1.339 24 L HN 0.572 nan 8.230 nan 0.000 0.420 25 Q N 1.122 120.929 119.800 0.012 0.000 2.322 25 Q HA 0.439 4.780 4.340 0.003 0.000 0.265 25 Q C -1.368 174.684 176.000 0.086 0.000 0.985 25 Q CA -0.485 55.347 55.803 0.048 0.000 0.849 25 Q CB 2.102 30.856 28.738 0.026 0.000 1.274 25 Q HN 0.419 nan 8.270 nan 0.000 0.449 26 V N 4.683 124.697 119.914 0.167 0.000 2.313 26 V HA 0.109 4.230 4.120 0.003 0.000 0.252 26 V C -0.205 176.051 176.094 0.270 0.000 1.112 26 V CA -0.551 61.928 62.300 0.298 0.000 0.984 26 V CB 0.377 32.416 31.823 0.359 0.000 1.157 26 V HN 0.800 nan 8.190 nan 0.000 0.493 27 D N 7.245 127.792 120.400 0.246 0.000 2.450 27 D HA 0.106 4.748 4.640 0.003 0.000 0.247 27 D C -1.413 175.078 176.300 0.318 0.000 1.162 27 D CA -1.563 52.557 54.000 0.200 0.000 0.879 27 D CB 1.666 42.539 40.800 0.121 0.000 1.163 27 D HN 0.226 nan 8.370 nan 0.000 0.472 28 P HA -0.080 nan 4.420 nan 0.000 0.223 28 P C 0.044 177.507 177.300 0.271 0.000 1.144 28 P CA 0.843 64.042 63.100 0.165 0.000 0.783 28 P CB 0.262 31.985 31.700 0.038 0.000 0.771 29 D N -1.311 119.204 120.400 0.192 0.000 2.340 29 D HA 0.082 4.724 4.640 0.003 0.000 0.217 29 D C 0.663 176.977 176.300 0.023 0.000 1.081 29 D CA 0.113 54.174 54.000 0.100 0.000 0.842 29 D CB 0.058 40.864 40.800 0.011 0.000 0.934 29 D HN 0.229 nan 8.370 nan 0.000 0.511 30 L N 0.582 121.886 121.223 0.134 0.000 2.485 30 L HA 0.018 4.360 4.340 0.003 0.000 0.275 30 L C 1.456 178.278 176.870 -0.080 0.000 1.207 30 L CA -0.597 54.222 54.840 -0.035 0.000 0.855 30 L CB 0.306 42.453 42.059 0.147 0.000 1.114 30 L HN -0.143 nan 8.230 nan 0.000 0.485 31 F N 0.664 120.552 119.950 -0.104 0.000 2.287 31 F HA -0.181 4.347 4.527 0.003 0.000 0.301 31 F C 1.667 177.407 175.800 -0.100 0.000 1.069 31 F CA 0.885 58.821 58.000 -0.107 0.000 1.372 31 F CB -0.721 38.153 39.000 -0.209 0.000 1.056 31 F HN 0.540 nan 8.300 nan 0.000 0.523 32 W N -1.542 119.723 121.300 -0.058 0.000 2.421 32 W HA -0.154 4.508 4.660 0.003 0.000 0.270 32 W C 1.300 177.687 176.519 -0.220 0.000 1.233 32 W CA 0.439 57.610 57.345 -0.289 0.000 1.226 32 W CB -0.777 28.259 29.460 -0.708 0.000 1.121 32 W HN -0.100 nan 8.180 nan 0.000 0.579 33 F N -0.814 119.348 119.950 0.354 0.000 2.661 33 F HA 0.171 4.701 4.527 0.004 0.000 0.306 33 F C 0.864 176.759 175.800 0.158 0.000 1.094 33 F CA -1.085 57.049 58.000 0.224 0.000 1.254 33 F CB -1.119 37.979 39.000 0.163 0.000 1.040 33 F HN -0.270 nan 8.300 nan 0.000 0.562 34 N N 1.644 120.519 118.700 0.292 0.000 2.411 34 N HA -0.049 4.693 4.740 0.003 0.000 0.265 34 N C 1.574 177.066 175.510 -0.031 0.000 1.266 34 N CA 0.763 53.855 53.050 0.071 0.000 0.889 34 N CB 1.249 39.640 38.487 -0.159 0.000 1.069 34 N HN 0.423 nan 8.380 nan 0.000 0.476 35 G N 2.926 111.709 108.800 -0.029 0.000 2.550 35 G HA2 -0.283 3.678 3.960 0.003 0.000 0.222 35 G HA3 -0.283 3.678 3.960 0.003 0.000 0.222 35 G C 1.060 175.847 174.900 -0.188 0.000 1.113 35 G CA 1.052 46.098 45.100 -0.090 0.000 0.748 35 G HN 0.773 nan 8.290 nan 0.000 0.585 36 H N -1.394 117.503 119.070 -0.288 0.000 2.546 36 H HA 0.146 4.704 4.556 0.003 0.000 0.277 36 H C 1.589 176.832 175.328 -0.141 0.000 1.004 36 H CA 0.929 56.796 56.048 -0.302 0.000 1.231 36 H CB 0.104 29.579 29.762 -0.479 0.000 1.382 36 H HN 0.460 nan 8.280 nan 0.000 0.580 37 F N -1.838 118.181 119.950 0.114 0.000 2.532 37 F HA 0.216 4.744 4.527 0.002 0.000 0.278 37 F C 1.140 176.975 175.800 0.059 0.000 0.975 37 F CA 0.257 58.300 58.000 0.072 0.000 1.292 37 F CB -0.020 39.014 39.000 0.057 0.000 1.112 37 F HN -0.179 nan 8.300 nan 0.000 0.703 38 T N -1.006 113.703 114.554 0.259 0.000 2.893 38 T HA 0.568 4.920 4.350 0.003 0.000 0.293 38 T C 0.785 175.550 174.700 0.110 0.000 1.027 38 T CA -0.131 62.072 62.100 0.171 0.000 0.988 38 T CB 1.651 70.639 68.868 0.199 0.000 1.043 38 T HN 0.230 nan 8.240 nan 0.000 0.461 39 G N 1.772 110.615 108.800 0.072 0.000 2.719 39 G HA2 0.142 4.104 3.960 0.003 0.000 0.211 39 G HA3 0.142 4.104 3.960 0.003 0.000 0.211 39 G C 0.312 175.236 174.900 0.040 0.000 1.140 39 G CA 0.006 45.130 45.100 0.040 0.000 0.790 39 G HN 0.661 nan 8.290 nan 0.000 0.529 40 Q N 1.771 121.604 119.800 0.054 0.000 2.721 40 Q HA 0.237 4.579 4.340 0.003 0.000 0.257 40 Q C -2.608 173.436 176.000 0.074 0.000 1.070 40 Q CA -1.960 53.868 55.803 0.042 0.000 0.910 40 Q CB 1.917 30.671 28.738 0.027 0.000 1.163 40 Q HN 0.217 nan 8.270 nan 0.000 0.501 41 P HA 0.100 nan 4.420 nan 0.000 0.271 41 P C -0.790 176.589 177.300 0.132 0.000 1.220 41 P CA 0.112 63.328 63.100 0.194 0.000 0.768 41 P CB 0.621 32.428 31.700 0.179 0.000 0.848 42 L N 0.573 121.962 121.223 0.277 0.000 2.653 42 L HA 0.466 4.808 4.340 0.003 0.000 0.257 42 L C -1.167 175.843 176.870 0.234 0.000 0.969 42 L CA -1.533 53.424 54.840 0.196 0.000 0.869 42 L CB 1.321 43.401 42.059 0.036 0.000 1.439 42 L HN -0.007 nan 8.230 nan 0.000 0.414 43 L N 4.781 126.080 121.223 0.126 0.000 2.600 43 L HA 0.392 4.734 4.340 0.003 0.000 0.278 43 L C -1.864 174.762 176.870 -0.407 0.000 1.139 43 L CA -0.858 53.849 54.840 -0.223 0.000 0.933 43 L CB -0.196 41.665 42.059 -0.330 0.000 1.266 43 L HN 0.522 nan 8.230 nan 0.000 0.471 44 P HA 0.055 nan 4.420 nan 0.000 0.271 44 P C 0.755 177.713 177.300 -0.570 0.000 1.233 44 P CA -0.024 62.810 63.100 -0.442 0.000 0.789 44 P CB 0.680 32.216 31.700 -0.273 0.000 0.951 45 G N 0.822 109.294 108.800 -0.547 0.000 2.442 45 G HA2 -0.238 3.724 3.960 0.003 0.000 0.219 45 G HA3 -0.238 3.724 3.960 0.003 0.000 0.219 45 G C 1.472 176.221 174.900 -0.251 0.000 1.141 45 G CA 1.310 46.180 45.100 -0.384 0.000 0.763 45 G HN 0.482 nan 8.290 nan 0.000 0.554 46 V N -0.491 119.259 119.914 -0.273 0.000 2.295 46 V HA -0.025 4.097 4.120 0.003 0.000 0.246 46 V C 2.977 178.833 176.094 -0.396 0.000 1.049 46 V CA 2.106 64.274 62.300 -0.220 0.000 1.024 46 V CB -1.323 30.453 31.823 -0.077 0.000 0.648 46 V HN 0.409 nan 8.190 nan 0.000 0.447 47 A N -0.163 122.155 122.820 -0.837 0.000 1.902 47 A HA -0.238 4.084 4.320 0.003 0.000 0.217 47 A C 2.258 179.120 177.584 -1.205 0.000 1.181 47 A CA 2.057 53.294 52.037 -1.334 0.000 0.623 47 A CB -0.698 16.766 19.000 -2.560 0.000 0.818 47 A HN 0.694 nan 8.150 nan 0.000 0.443 48 Q N -1.203 118.038 119.800 -0.932 0.000 2.096 48 Q HA -0.179 4.162 4.340 0.003 0.000 0.204 48 Q C 2.102 177.929 176.000 -0.288 0.000 0.982 48 Q CA 1.530 56.939 55.803 -0.657 0.000 0.850 48 Q CB -0.325 28.155 28.738 -0.429 0.000 0.901 48 Q HN 0.616 nan 8.270 nan 0.000 0.422 49 L N 1.005 122.080 121.223 -0.247 0.000 2.072 49 L HA -0.153 4.189 4.340 0.003 0.000 0.205 49 L C 1.830 178.645 176.870 -0.092 0.000 1.079 49 L CA 2.167 56.910 54.840 -0.162 0.000 0.752 49 L CB -0.517 41.482 42.059 -0.100 0.000 0.906 49 L HN 0.118 nan 8.230 nan 0.000 0.436 50 D N -1.300 119.037 120.400 -0.104 0.000 2.104 50 D HA -0.272 4.369 4.640 0.003 0.000 0.194 50 D C 1.821 178.247 176.300 0.211 0.000 0.994 50 D CA 1.739 55.758 54.000 0.032 0.000 0.830 50 D CB -0.237 40.603 40.800 0.066 0.000 0.959 50 D HN 0.420 nan 8.370 nan 0.000 0.452 51 W N 0.427 121.720 121.300 -0.012 0.000 2.358 51 W HA -0.031 4.631 4.660 0.003 0.000 0.303 51 W C 2.538 179.132 176.519 0.124 0.000 1.208 51 W CA 0.288 57.668 57.345 0.057 0.000 1.274 51 W CB -1.307 28.264 29.460 0.184 0.000 1.138 51 W HN -0.061 nan 8.180 nan 0.000 0.515 52 V N 0.512 120.598 119.914 0.287 0.000 2.287 52 V HA -0.357 3.765 4.120 0.003 0.000 0.248 52 V C 2.450 178.612 176.094 0.114 0.000 1.053 52 V CA 1.874 64.239 62.300 0.108 0.000 1.027 52 V CB -0.833 30.855 31.823 -0.225 0.000 0.646 52 V HN 0.038 nan 8.190 nan 0.000 0.447 53 M N -0.832 118.822 119.600 0.091 0.000 2.117 53 M HA -0.165 4.317 4.480 0.003 0.000 0.262 53 M C 2.213 178.546 176.300 0.056 0.000 1.065 53 M CA 1.804 57.152 55.300 0.081 0.000 1.114 53 M CB -1.622 31.024 32.600 0.078 0.000 1.361 53 M HN 0.546 nan 8.290 nan 0.000 0.408 54 H N -0.516 118.524 119.070 -0.051 0.000 2.293 54 H HA -0.206 4.352 4.556 0.003 0.000 0.300 54 H C 1.863 177.060 175.328 -0.218 0.000 1.082 54 H CA 2.148 58.089 56.048 -0.177 0.000 1.308 54 H CB -0.109 29.465 29.762 -0.314 0.000 1.375 54 H HN 0.281 nan 8.280 nan 0.000 0.495 55 Y N 0.446 120.779 120.300 0.055 0.000 2.263 55 Y HA -0.018 4.534 4.550 0.003 0.000 0.292 55 Y C 3.006 178.857 175.900 -0.082 0.000 1.130 55 Y CA 0.991 59.070 58.100 -0.034 0.000 1.179 55 Y CB -0.786 37.697 38.460 0.038 0.000 0.998 55 Y HN 0.313 nan 8.280 nan 0.000 0.532 56 A N -0.301 122.565 122.820 0.075 0.000 1.933 56 A HA -0.196 4.126 4.320 0.003 0.000 0.218 56 A C 2.216 179.712 177.584 -0.146 0.000 1.175 56 A CA 2.357 54.375 52.037 -0.031 0.000 0.628 56 A CB -1.179 17.802 19.000 -0.031 0.000 0.814 56 A HN 0.490 nan 8.150 nan 0.000 0.444 57 T N -3.872 110.602 114.554 -0.134 0.000 3.060 57 T HA 0.025 4.377 4.350 0.003 0.000 0.249 57 T C 1.407 176.026 174.700 -0.135 0.000 1.079 57 T CA 1.335 63.346 62.100 -0.150 0.000 1.013 57 T CB -0.394 68.424 68.868 -0.084 0.000 0.975 57 T HN 0.525 nan 8.240 nan 0.000 0.518 58 T N -1.209 113.246 114.554 -0.166 0.000 3.060 58 T HA 0.309 4.661 4.350 0.003 0.000 0.249 58 T C 1.463 176.120 174.700 -0.073 0.000 1.079 58 T CA 0.084 62.094 62.100 -0.151 0.000 1.013 58 T CB 0.115 68.816 68.868 -0.278 0.000 0.975 58 T HN 0.245 nan 8.240 nan 0.000 0.518 59 V N -0.391 119.492 119.914 -0.052 0.000 3.350 59 V HA 0.416 4.538 4.120 0.003 0.000 0.246 59 V C 1.898 177.984 176.094 -0.013 0.000 1.363 59 V CA 0.049 62.344 62.300 -0.008 0.000 1.162 59 V CB 0.318 32.161 31.823 0.034 0.000 0.947 59 V HN 0.324 nan 8.190 nan 0.000 0.454 60 L N -0.157 121.025 121.223 -0.069 0.000 2.519 60 L HA 0.538 4.880 4.340 0.003 0.000 0.194 60 L C 1.317 178.029 176.870 -0.263 0.000 1.072 60 L CA 0.963 55.761 54.840 -0.069 0.000 0.845 60 L CB 0.073 42.115 42.059 -0.029 0.000 1.138 60 L HN 0.207 nan 8.230 nan 0.000 0.487 61 A N -0.386 122.081 122.820 -0.588 0.000 3.047 61 A HA 0.346 4.667 4.320 0.003 0.000 0.337 61 A C 0.548 178.000 177.584 -0.220 0.000 1.143 61 A CA -0.411 51.096 52.037 -0.882 0.000 0.905 61 A CB 0.580 18.430 19.000 -1.918 0.000 1.088 61 A HN 0.165 nan 8.150 nan 0.000 0.488 62 Q N 0.818 120.593 119.800 -0.043 0.000 2.133 62 Q HA -0.146 4.196 4.340 0.003 0.000 0.208 62 Q C 1.739 177.799 176.000 0.100 0.000 0.991 62 Q CA 2.298 58.119 55.803 0.030 0.000 0.867 62 Q CB -0.141 28.623 28.738 0.043 0.000 0.911 62 Q HN 0.727 nan 8.270 nan 0.000 0.417 63 G N -1.894 107.042 108.800 0.226 0.000 3.518 63 G HA2 0.266 4.228 3.960 0.003 0.000 0.273 63 G HA3 0.266 4.228 3.960 0.003 0.000 0.273 63 G C -0.943 173.963 174.900 0.009 0.000 1.199 63 G CA -0.426 44.737 45.100 0.105 0.000 0.899 63 G HN 0.026 nan 8.290 nan 0.000 0.533 64 W N -0.214 121.032 121.300 -0.090 0.000 2.850 64 W HA 0.713 5.375 4.660 0.003 0.000 0.349 64 W C 0.251 176.737 176.519 -0.055 0.000 1.133 64 W CA -0.560 56.742 57.345 -0.071 0.000 1.117 64 W CB 1.324 30.700 29.460 -0.139 0.000 1.442 64 W HN 0.098 nan 8.180 nan 0.000 0.575 65 T N -2.144 112.557 114.554 0.244 0.000 2.792 65 T HA 0.489 4.841 4.350 0.003 0.000 0.303 65 T C -1.141 173.700 174.700 0.236 0.000 1.310 65 T CA -0.951 61.263 62.100 0.190 0.000 1.007 65 T CB 1.425 70.377 68.868 0.139 0.000 1.335 65 T HN 0.292 nan 8.240 nan 0.000 0.504 66 F N 1.350 121.350 119.950 0.084 0.000 2.602 66 F HA 0.423 4.951 4.527 0.002 0.000 0.367 66 F C 0.722 176.577 175.800 0.091 0.000 1.126 66 F CA -0.314 57.738 58.000 0.087 0.000 1.321 66 F CB 0.686 39.726 39.000 0.066 0.000 1.094 66 F HN 0.618 nan 8.300 nan 0.000 0.594 67 L N 3.797 124.661 121.223 -0.598 0.000 2.666 67 L HA 0.419 4.761 4.340 0.003 0.000 0.184 67 L C -0.076 176.321 176.870 -0.787 0.000 1.092 67 L CA 1.163 55.764 54.840 -0.399 0.000 0.857 67 L CB -0.025 41.932 42.059 -0.170 0.000 1.281 67 L HN 0.720 nan 8.230 nan 0.000 0.489 68 S N -0.284 114.794 115.700 -1.037 0.000 2.587 68 S HA 0.538 5.010 4.470 0.003 0.000 0.269 68 S C -0.960 173.391 174.600 -0.415 0.000 1.154 68 S CA -0.663 57.119 58.200 -0.696 0.000 0.824 68 S CB 0.948 64.021 63.200 -0.212 0.000 1.118 68 S HN 0.336 nan 8.310 nan 0.000 0.462 69 I N 0.232 120.796 120.570 -0.010 0.000 2.291 69 I HA 0.489 4.660 4.170 0.003 0.000 0.290 69 I C 1.039 177.198 176.117 0.071 0.000 1.050 69 I CA -0.216 61.168 61.300 0.141 0.000 1.245 69 I CB 0.167 38.329 38.000 0.269 0.000 1.405 69 I HN 1.138 nan 8.210 nan 0.000 0.478 70 E N 5.820 126.045 120.200 0.042 0.000 2.106 70 E HA -0.141 4.211 4.350 0.003 0.000 0.192 70 E C -0.385 176.228 176.600 0.022 0.000 0.984 70 E CA 1.138 57.550 56.400 0.019 0.000 0.806 70 E CB 0.340 30.041 29.700 0.003 0.000 0.750 70 E HN 0.942 nan 8.360 nan 0.000 0.458 71 N N -1.013 117.703 118.700 0.027 0.000 2.846 71 N HA 0.268 5.010 4.740 0.003 0.000 0.248 71 N C -1.451 174.046 175.510 -0.022 0.000 1.097 71 N CA -0.505 52.546 53.050 0.002 0.000 1.013 71 N CB 0.573 39.042 38.487 -0.030 0.000 1.686 71 N HN -0.033 nan 8.380 nan 0.000 0.520 72 I N -0.148 120.402 120.570 -0.034 0.000 2.785 72 I HA 0.572 4.744 4.170 0.003 0.000 0.302 72 I C -0.718 175.256 176.117 -0.238 0.000 1.069 72 I CA -0.867 60.357 61.300 -0.128 0.000 1.045 72 I CB 2.489 40.443 38.000 -0.076 0.000 1.236 72 I HN 0.596 nan 8.210 nan 0.000 0.429 73 K N 4.313 124.463 120.400 -0.417 0.000 2.656 73 K HA 0.434 4.755 4.320 0.003 0.000 0.253 73 K C -2.060 174.301 176.600 -0.399 0.000 1.002 73 K CA -0.436 55.669 56.287 -0.303 0.000 0.880 73 K CB 1.246 33.649 32.500 -0.161 0.000 1.232 73 K HN 0.365 nan 8.250 nan 0.000 0.456 74 F N 4.118 124.099 119.950 0.052 0.000 2.371 74 F HA 0.275 4.803 4.527 0.001 0.000 0.363 74 F C 1.355 177.171 175.800 0.028 0.000 1.122 74 F CA -0.276 57.749 58.000 0.041 0.000 1.129 74 F CB 1.705 40.715 39.000 0.018 0.000 1.173 74 F HN 0.518 nan 8.300 nan 0.000 0.489 75 Q N 1.086 120.977 119.800 0.151 0.000 2.349 75 Q HA 0.094 4.435 4.340 0.003 0.000 0.209 75 Q C 0.095 176.152 176.000 0.094 0.000 0.920 75 Q CA 0.352 56.214 55.803 0.098 0.000 0.901 75 Q CB 0.551 29.325 28.738 0.059 0.000 1.021 75 Q HN 0.524 nan 8.270 nan 0.000 0.519 76 Q N 0.520 120.385 119.800 0.108 0.000 2.289 76 Q HA 0.349 4.691 4.340 0.003 0.000 0.270 76 Q C -2.706 173.336 176.000 0.069 0.000 1.038 76 Q CA -2.176 53.672 55.803 0.075 0.000 0.812 76 Q CB 2.437 31.213 28.738 0.063 0.000 1.300 76 Q HN -0.134 nan 8.270 nan 0.000 0.427 77 P HA 0.216 nan 4.420 nan 0.000 0.271 77 P C -0.803 176.497 177.300 -0.001 0.000 1.218 77 P CA 0.043 63.145 63.100 0.003 0.000 0.780 77 P CB 0.584 32.278 31.700 -0.010 0.000 0.901 78 I N 3.033 123.590 120.570 -0.022 0.000 2.328 78 I HA 0.233 4.405 4.170 0.003 0.000 0.287 78 I C 0.238 176.352 176.117 -0.006 0.000 1.012 78 I CA -0.525 60.768 61.300 -0.012 0.000 1.195 78 I CB 0.435 38.406 38.000 -0.049 0.000 1.350 78 I HN 0.086 nan 8.210 nan 0.000 0.464 79 L N 7.341 128.540 121.223 -0.040 0.000 2.439 79 L HA 0.487 4.828 4.340 0.003 0.000 0.259 79 L C -2.274 174.449 176.870 -0.244 0.000 1.129 79 L CA -2.003 52.754 54.840 -0.138 0.000 0.803 79 L CB 0.332 42.320 42.059 -0.119 0.000 1.161 79 L HN 0.231 nan 8.230 nan 0.000 0.462 80 P HA 0.095 nan 4.420 nan 0.000 0.268 80 P C 0.544 177.704 177.300 -0.234 0.000 1.204 80 P CA 0.571 63.246 63.100 -0.708 0.000 0.768 80 P CB 0.733 31.808 31.700 -1.041 0.000 0.842 81 G N 0.911 109.669 108.800 -0.069 0.000 2.157 81 G HA2 -0.192 3.770 3.960 0.003 0.000 0.248 81 G HA3 -0.192 3.770 3.960 0.003 0.000 0.248 81 G C 0.157 175.062 174.900 0.009 0.000 0.979 81 G CA -0.242 44.850 45.100 -0.015 0.000 0.650 81 G HN 0.445 nan 8.290 nan 0.000 0.529 82 K N 0.798 121.214 120.400 0.027 0.000 2.118 82 K HA 0.604 4.926 4.320 0.003 0.000 0.264 82 K C 0.206 176.849 176.600 0.072 0.000 1.000 82 K CA -0.139 56.174 56.287 0.042 0.000 0.929 82 K CB 1.035 33.561 32.500 0.043 0.000 1.021 82 K HN 0.113 nan 8.250 nan 0.000 0.463 83 T N 2.708 117.299 114.554 0.061 0.000 2.795 83 T HA 0.530 4.882 4.350 0.003 0.000 0.282 83 T C 0.051 174.803 174.700 0.086 0.000 0.980 83 T CA -0.595 61.544 62.100 0.065 0.000 1.012 83 T CB 0.508 69.400 68.868 0.041 0.000 0.936 83 T HN 0.226 nan 8.240 nan 0.000 0.457 84 L N 2.471 123.761 121.223 0.111 0.000 2.370 84 L HA 0.642 4.983 4.340 0.003 0.000 0.266 84 L C 0.156 177.091 176.870 0.109 0.000 1.002 84 L CA -1.125 53.807 54.840 0.154 0.000 0.818 84 L CB 2.207 44.435 42.059 0.282 0.000 1.325 84 L HN 0.370 nan 8.230 nan 0.000 0.418 85 R N 2.178 122.740 120.500 0.102 0.000 2.338 85 R HA 0.606 4.948 4.340 0.003 0.000 0.317 85 R C -1.620 174.695 176.300 0.024 0.000 0.968 85 R CA -0.745 55.372 56.100 0.028 0.000 0.849 85 R CB 1.586 31.898 30.300 0.020 0.000 1.128 85 R HN 0.469 nan 8.270 nan 0.000 0.448 86 L N 5.466 126.646 121.223 -0.072 0.000 2.319 86 L HA 0.404 4.745 4.340 0.003 0.000 0.281 86 L C -1.518 175.266 176.870 -0.144 0.000 1.005 86 L CA -0.515 54.211 54.840 -0.190 0.000 0.828 86 L CB 1.937 43.840 42.059 -0.261 0.000 1.227 86 L HN 0.331 nan 8.230 nan 0.000 0.415 87 V N 6.354 126.209 119.914 -0.098 0.000 2.384 87 V HA 0.514 4.636 4.120 0.003 0.000 0.287 87 V C -0.574 175.520 176.094 -0.000 0.000 1.020 87 V CA -0.523 61.753 62.300 -0.039 0.000 0.850 87 V CB 1.499 33.315 31.823 -0.012 0.000 0.987 87 V HN 0.505 nan 8.190 nan 0.000 0.436 88 L N 6.476 127.711 121.223 0.020 0.000 2.333 88 L HA 0.623 4.965 4.340 0.003 0.000 0.280 88 L C -0.385 176.535 176.870 0.083 0.000 1.004 88 L CA -0.142 54.743 54.840 0.074 0.000 0.820 88 L CB 1.591 43.693 42.059 0.071 0.000 1.247 88 L HN 0.477 nan 8.230 nan 0.000 0.416 89 I N 2.334 122.968 120.570 0.107 0.000 2.418 89 I HA 0.290 4.462 4.170 0.003 0.000 0.287 89 I C -1.385 174.847 176.117 0.191 0.000 1.008 89 I CA -0.520 60.843 61.300 0.104 0.000 1.104 89 I CB 1.775 39.803 38.000 0.047 0.000 1.264 89 I HN 0.600 nan 8.210 nan 0.000 0.438 90 W N 7.237 128.515 121.300 -0.036 0.000 2.471 90 W HA 0.377 5.038 4.660 0.002 0.000 0.318 90 W C -0.816 175.677 176.519 -0.043 0.000 1.034 90 W CA -0.833 56.478 57.345 -0.057 0.000 1.224 90 W CB 0.777 30.169 29.460 -0.113 0.000 1.335 90 W HN 0.439 nan 8.180 nan 0.000 0.452 91 H N 5.080 123.776 119.070 -0.623 0.000 2.700 91 H HA 0.438 4.996 4.556 0.003 0.000 0.269 91 H C 1.097 175.753 175.328 -1.120 0.000 1.222 91 H CA 0.260 55.897 56.048 -0.686 0.000 1.254 91 H CB 1.096 30.659 29.762 -0.332 0.000 1.413 91 H HN 0.650 nan 8.280 nan 0.000 0.507 92 A N 3.505 125.463 122.820 -1.438 0.000 2.076 92 A HA -0.142 4.179 4.320 0.003 0.000 0.220 92 A C 2.280 179.573 177.584 -0.485 0.000 1.160 92 A CA 1.480 52.674 52.037 -1.405 0.000 0.653 92 A CB -0.647 17.585 19.000 -1.280 0.000 0.801 92 A HN 0.853 nan 8.150 nan 0.000 0.455 93 G N 0.118 108.760 108.800 -0.264 0.000 2.524 93 G HA2 -0.211 3.751 3.960 0.003 0.000 0.215 93 G HA3 -0.211 3.751 3.960 0.003 0.000 0.215 93 G C 1.449 176.161 174.900 -0.313 0.000 1.239 93 G CA 0.891 45.862 45.100 -0.216 0.000 0.798 93 G HN 0.567 nan 8.290 nan 0.000 0.557 94 K N 0.681 120.716 120.400 -0.608 0.000 2.555 94 K HA 0.076 4.398 4.320 0.003 0.000 0.193 94 K C 0.625 177.107 176.600 -0.197 0.000 1.032 94 K CA 0.274 56.329 56.287 -0.387 0.000 1.004 94 K CB 0.078 32.294 32.500 -0.474 0.000 0.804 94 K HN 0.392 nan 8.250 nan 0.000 0.496 95 Q N 0.246 119.924 119.800 -0.203 0.000 2.457 95 Q HA -0.166 4.176 4.340 0.003 0.000 0.283 95 Q C -1.001 175.039 176.000 0.067 0.000 1.234 95 Q CA 0.270 56.060 55.803 -0.021 0.000 0.877 95 Q CB -1.657 27.207 28.738 0.210 0.000 1.250 95 Q HN 0.128 nan 8.270 nan 0.000 0.481 96 S N 0.597 116.291 115.700 -0.010 0.000 2.454 96 S HA 0.603 5.074 4.470 0.003 0.000 0.306 96 S C -0.675 174.056 174.600 0.219 0.000 1.100 96 S CA -0.802 57.446 58.200 0.079 0.000 1.087 96 S CB 1.672 64.871 63.200 -0.000 0.000 1.019 96 S HN 0.323 nan 8.310 nan 0.000 0.480 97 L N 4.020 125.395 121.223 0.254 0.000 2.305 97 L HA 0.561 4.902 4.340 0.003 0.000 0.284 97 L C -0.625 176.367 176.870 0.203 0.000 1.013 97 L CA -0.012 55.003 54.840 0.292 0.000 0.819 97 L CB 0.987 43.184 42.059 0.229 0.000 1.227 97 L HN 0.555 nan 8.230 nan 0.000 0.417 98 T N 6.520 121.168 114.554 0.157 0.000 2.824 98 T HA 0.616 4.967 4.350 0.003 0.000 0.280 98 T C -0.516 174.248 174.700 0.108 0.000 0.995 98 T CA -0.130 62.003 62.100 0.055 0.000 1.009 98 T CB 0.779 69.645 68.868 -0.003 0.000 0.955 98 T HN 0.460 nan 8.240 nan 0.000 0.452 99 F N 0.370 120.324 119.950 0.006 0.000 2.603 99 F HA 0.887 5.415 4.527 0.002 0.000 0.317 99 F C -0.433 175.335 175.800 -0.054 0.000 1.066 99 F CA -1.228 56.748 58.000 -0.039 0.000 0.941 99 F CB 1.680 40.656 39.000 -0.040 0.000 1.291 99 F HN 0.444 nan 8.300 nan 0.000 0.472 100 S N 1.519 117.306 115.700 0.145 0.000 2.603 100 S HA 0.573 5.045 4.470 0.003 0.000 0.274 100 S C -2.224 172.421 174.600 0.076 0.000 1.168 100 S CA -0.394 57.854 58.200 0.080 0.000 0.963 100 S CB 0.479 63.675 63.200 -0.008 0.000 1.078 100 S HN 0.625 nan 8.310 nan 0.000 0.477 101 Y N 2.609 123.038 120.300 0.216 0.000 2.341 101 Y HA 0.609 5.161 4.550 0.003 0.000 0.337 101 Y C 0.590 176.556 175.900 0.111 0.000 1.014 101 Y CA -0.239 57.963 58.100 0.170 0.000 1.111 101 Y CB 2.023 40.598 38.460 0.191 0.000 1.194 101 Y HN 0.693 nan 8.280 nan 0.000 0.462 102 S N 3.326 119.176 115.700 0.250 0.000 2.541 102 S HA 0.715 5.187 4.470 0.003 0.000 0.280 102 S C -1.098 173.587 174.600 0.142 0.000 1.112 102 S CA -0.863 57.432 58.200 0.158 0.000 0.925 102 S CB 1.123 64.382 63.200 0.098 0.000 1.067 102 S HN 0.530 nan 8.310 nan 0.000 0.479 103 I N 2.938 123.573 120.570 0.109 0.000 2.342 103 I HA 0.275 4.446 4.170 0.003 0.000 0.291 103 I C -0.866 175.289 176.117 0.063 0.000 1.010 103 I CA -0.903 60.449 61.300 0.086 0.000 1.308 103 I CB 1.077 39.117 38.000 0.068 0.000 1.400 103 I HN 0.418 nan 8.210 nan 0.000 0.488 104 L N 7.153 128.409 121.223 0.056 0.000 2.265 104 L HA 0.493 4.835 4.340 0.003 0.000 0.289 104 L C -0.125 176.764 176.870 0.033 0.000 1.033 104 L CA -0.283 54.582 54.840 0.041 0.000 0.814 104 L CB 0.423 42.505 42.059 0.037 0.000 1.203 104 L HN 0.623 nan 8.230 nan 0.000 0.423 105 E N 1.485 121.702 120.200 0.027 0.000 2.290 105 E HA 0.546 4.898 4.350 0.003 0.000 0.274 105 E C 0.379 176.989 176.600 0.017 0.000 0.889 105 E CA -0.298 56.115 56.400 0.020 0.000 0.760 105 E CB 2.412 32.123 29.700 0.018 0.000 1.206 105 E HN 0.708 nan 8.360 nan 0.000 0.419 106 G N 3.666 112.474 108.800 0.014 0.000 2.634 106 G HA2 -0.392 3.569 3.960 0.003 0.000 0.309 106 G HA3 -0.392 3.569 3.960 0.003 0.000 0.309 106 G C 0.310 175.218 174.900 0.014 0.000 1.265 106 G CA 0.859 45.966 45.100 0.012 0.000 0.998 106 G HN 0.674 nan 8.290 nan 0.000 0.551 107 D N 0.893 121.301 120.400 0.013 0.000 2.349 107 D HA 0.349 4.990 4.640 0.003 0.000 0.214 107 D C 1.438 177.748 176.300 0.016 0.000 1.063 107 D CA 1.068 55.076 54.000 0.014 0.000 0.847 107 D CB 0.358 41.165 40.800 0.012 0.000 0.933 107 D HN 0.681 nan 8.370 nan 0.000 0.513 108 T N -1.428 113.137 114.554 0.017 0.000 2.902 108 T HA 0.445 4.797 4.350 0.003 0.000 0.280 108 T C -0.142 174.574 174.700 0.025 0.000 0.992 108 T CA -0.804 61.308 62.100 0.020 0.000 1.015 108 T CB 1.940 70.820 68.868 0.019 0.000 1.044 108 T HN -0.009 nan 8.240 nan 0.000 0.520 109 E N 1.118 121.335 120.200 0.028 0.000 2.448 109 E HA 0.303 4.655 4.350 0.003 0.000 0.288 109 E C -0.910 175.713 176.600 0.038 0.000 0.936 109 E CA -0.670 55.751 56.400 0.035 0.000 0.809 109 E CB 0.962 30.683 29.700 0.034 0.000 1.408 109 E HN 0.665 nan 8.360 nan 0.000 0.393 110 R N 1.717 122.244 120.500 0.044 0.000 2.486 110 R HA 0.426 4.768 4.340 0.003 0.000 0.286 110 R C -0.387 175.951 176.300 0.062 0.000 0.999 110 R CA -0.674 55.453 56.100 0.046 0.000 0.993 110 R CB 1.676 32.002 30.300 0.043 0.000 1.084 110 R HN 0.331 nan 8.270 nan 0.000 0.487 111 T N 1.447 116.037 114.554 0.059 0.000 2.851 111 T HA 0.184 4.536 4.350 0.003 0.000 0.298 111 T C 0.929 175.686 174.700 0.094 0.000 0.977 111 T CA -0.202 61.944 62.100 0.077 0.000 1.126 111 T CB 1.569 70.467 68.868 0.050 0.000 0.916 111 T HN 0.759 nan 8.240 nan 0.000 0.529 112 A N 3.145 126.050 122.820 0.141 0.000 1.993 112 A HA 0.480 4.802 4.320 0.003 0.000 0.207 112 A C 1.032 178.720 177.584 0.173 0.000 1.224 112 A CA 0.345 52.468 52.037 0.143 0.000 0.749 112 A CB 0.172 19.256 19.000 0.140 0.000 0.884 112 A HN 0.897 nan 8.150 nan 0.000 0.467 113 S N -1.495 114.334 115.700 0.214 0.000 2.567 113 S HA 0.632 5.104 4.470 0.003 0.000 0.270 113 S C -0.748 173.967 174.600 0.191 0.000 1.152 113 S CA 0.186 58.484 58.200 0.163 0.000 0.835 113 S CB 1.154 64.490 63.200 0.226 0.000 1.115 113 S HN 1.403 nan 8.310 nan 0.000 0.459 114 S N -0.137 115.521 115.700 -0.069 0.000 2.588 114 S HA 1.012 5.484 4.470 0.003 0.000 0.269 114 S C -0.177 173.890 174.600 -0.889 0.000 1.157 114 S CA -0.431 57.483 58.200 -0.478 0.000 0.824 114 S CB 0.947 63.969 63.200 -0.296 0.000 1.126 114 S HN 2.403 nan 8.310 nan 0.000 0.464 115 G N 0.008 107.926 108.800 -1.470 0.000 2.356 115 G HA2 0.516 4.478 3.960 0.003 0.000 0.294 115 G HA3 0.516 4.478 3.960 0.003 0.000 0.294 115 G C -2.284 172.267 174.900 -0.581 0.000 1.423 115 G CA -0.833 43.757 45.100 -0.851 0.000 0.806 115 G HN 0.796 nan 8.290 nan 0.000 0.527 116 K N -0.084 120.217 120.400 -0.164 0.000 2.345 116 K HA 0.781 5.102 4.320 0.003 0.000 0.255 116 K C -0.970 175.688 176.600 0.098 0.000 0.934 116 K CA -0.782 55.493 56.287 -0.021 0.000 0.801 116 K CB 1.458 33.936 32.500 -0.037 0.000 1.137 116 K HN 0.429 nan 8.250 nan 0.000 0.424 117 I N 3.488 124.151 120.570 0.155 0.000 2.569 117 I HA 0.363 4.535 4.170 0.003 0.000 0.296 117 I C -0.460 175.697 176.117 0.067 0.000 1.028 117 I CA -1.199 60.185 61.300 0.139 0.000 1.082 117 I CB 1.977 40.128 38.000 0.253 0.000 1.264 117 I HN 0.407 nan 8.210 nan 0.000 0.429 118 K N 6.423 126.803 120.400 -0.034 0.000 2.156 118 K HA 0.668 4.990 4.320 0.003 0.000 0.271 118 K C -0.817 175.767 176.600 -0.028 0.000 0.995 118 K CA -0.498 55.781 56.287 -0.013 0.000 0.890 118 K CB 1.861 34.332 32.500 -0.048 0.000 1.073 118 K HN 0.485 nan 8.250 nan 0.000 0.454 119 L N 0.887 122.189 121.223 0.133 0.000 2.303 119 L HA 0.596 4.938 4.340 0.003 0.000 0.266 119 L C 0.064 177.185 176.870 0.419 0.000 1.011 119 L CA -0.876 54.105 54.840 0.235 0.000 0.818 119 L CB 2.205 44.431 42.059 0.278 0.000 1.326 119 L HN 0.522 nan 8.230 nan 0.000 0.435 120 T N -0.075 114.712 114.554 0.389 0.000 2.909 120 T HA 0.410 4.762 4.350 0.003 0.000 0.299 120 T C -2.717 171.936 174.700 -0.079 0.000 1.073 120 T CA -1.331 60.895 62.100 0.210 0.000 0.999 120 T CB 2.303 71.207 68.868 0.061 0.000 1.098 120 T HN 0.234 nan 8.240 nan 0.000 0.477 121 P HA 0.187 nan 4.420 nan 0.000 0.267 121 P C -0.449 176.645 177.300 -0.344 0.000 1.200 121 P CA -0.188 62.434 63.100 -0.797 0.000 0.772 121 P CB 0.303 31.576 31.700 -0.713 0.000 0.855 122 I N 4.063 124.460 120.570 -0.288 0.000 2.441 122 I HA 0.085 4.257 4.170 0.003 0.000 0.287 122 I C 1.246 177.293 176.117 -0.117 0.000 1.049 122 I CA 0.001 61.222 61.300 -0.133 0.000 1.381 122 I CB -0.178 37.773 38.000 -0.083 0.000 1.409 122 I HN 0.541 nan 8.210 nan 0.000 0.523 123 M N 2.320 121.875 119.600 -0.074 0.000 2.682 123 M HA -0.257 4.225 4.480 0.003 0.000 0.196 123 M C 0.713 176.967 176.300 -0.076 0.000 0.542 123 M CA 1.011 56.276 55.300 -0.059 0.000 0.593 123 M CB -2.352 30.218 32.600 -0.049 0.000 2.183 123 M HN 0.878 nan 8.290 nan 0.000 0.663 124 E N 0.000 120.138 120.200 -0.103 0.000 2.725 124 E HA 0.000 4.352 4.350 0.003 0.000 0.291 124 E CA 0.000 56.332 56.400 -0.114 0.000 0.976 124 E CB 0.000 29.614 29.700 -0.143 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440