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 2h47_1_C DATA FIRST_RESID 2 DATA SEQUENCE AcDVSIEGND SMQFNTKSIV VDKTcKEFTI NLKHTGKLPK AAMGHNVVVS DATA SEQUENCE KKSDESAVAT DGMKAGLNND YVKAGDERVI AHTSVIGGGE TDSVTFDVSK DATA SEQUENCE LKEGEDYAFF CSFPGHWSIM KGTIELGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 c N 1.411 120.033 118.600 0.037 0.000 2.787 3 c HA 0.786 5.356 4.570 -0.000 0.000 0.265 3 c C -0.890 173.416 174.090 0.360 0.000 1.190 3 c CA -0.417 56.001 56.329 0.149 0.000 1.616 3 c CB -1.050 41.470 42.510 0.017 0.000 1.732 3 c HN 0.605 nan 8.230 nan 0.000 0.433 4 D N 0.314 120.985 120.400 0.451 0.000 2.734 4 D HA 0.561 5.201 4.640 -0.000 0.000 0.224 4 D C -1.581 174.749 176.300 0.049 0.000 1.222 4 D CA -0.038 54.032 54.000 0.117 0.000 0.761 4 D CB 2.256 43.081 40.800 0.043 0.000 1.569 4 D HN 0.140 nan 8.370 nan 0.000 0.477 5 V N 1.504 121.326 119.914 -0.153 0.000 2.752 5 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 5 V C -0.591 175.402 176.094 -0.169 0.000 1.133 5 V CA -0.706 61.509 62.300 -0.143 0.000 0.919 5 V CB 2.135 33.841 31.823 -0.196 0.000 1.026 5 V HN 0.540 nan 8.190 nan 0.000 0.429 6 S N 5.248 120.882 115.700 -0.110 0.000 2.474 6 S HA 0.589 5.059 4.470 -0.000 0.000 0.320 6 S C -0.341 174.199 174.600 -0.100 0.000 1.067 6 S CA -0.228 57.915 58.200 -0.096 0.000 1.127 6 S CB 0.644 63.813 63.200 -0.052 0.000 0.971 6 S HN 0.655 nan 8.310 nan 0.000 0.472 7 I N 3.155 123.638 120.570 -0.144 0.000 2.385 7 I HA 0.430 4.600 4.170 -0.000 0.000 0.294 7 I C -0.178 175.903 176.117 -0.061 0.000 0.988 7 I CA -0.396 60.808 61.300 -0.160 0.000 1.265 7 I CB 0.948 38.733 38.000 -0.358 0.000 1.388 7 I HN 0.503 nan 8.210 nan 0.000 0.480 8 E N 4.302 124.510 120.200 0.014 0.000 2.249 8 E HA 0.720 5.070 4.350 -0.000 0.000 0.263 8 E C -0.747 175.939 176.600 0.144 0.000 0.950 8 E CA -1.064 55.379 56.400 0.071 0.000 0.827 8 E CB 2.078 31.811 29.700 0.055 0.000 1.220 8 E HN 0.769 nan 8.360 nan 0.000 0.411 9 G N 1.128 109.955 108.800 0.045 0.000 2.753 9 G HA2 0.398 4.358 3.960 -0.000 0.000 0.295 9 G HA3 0.398 4.358 3.960 -0.000 0.000 0.295 9 G C -1.214 173.548 174.900 -0.230 0.000 1.437 9 G CA -0.753 44.246 45.100 -0.167 0.000 1.094 9 G HN 0.501 nan 8.290 nan 0.000 0.540 10 N N -0.050 118.545 118.700 -0.174 0.000 2.592 10 N HA 0.388 5.128 4.740 -0.000 0.000 0.292 10 N C 0.083 175.680 175.510 0.145 0.000 1.260 10 N CA -1.022 52.038 53.050 0.017 0.000 0.910 10 N CB 1.196 39.699 38.487 0.026 0.000 1.257 10 N HN 0.209 nan 8.380 nan 0.000 0.569 11 D N -0.942 119.583 120.400 0.208 0.000 2.378 11 D HA -0.016 4.624 4.640 -0.000 0.000 0.227 11 D C 0.025 176.352 176.300 0.044 0.000 1.012 11 D CA 0.677 54.771 54.000 0.157 0.000 0.905 11 D CB -0.261 40.602 40.800 0.105 0.000 0.895 11 D HN 0.468 nan 8.370 nan 0.000 0.532 12 S N 0.340 116.041 115.700 0.001 0.000 2.614 12 S HA 0.115 4.585 4.470 -0.000 0.000 0.230 12 S C 0.982 175.499 174.600 -0.138 0.000 0.952 12 S CA -0.309 57.858 58.200 -0.056 0.000 0.949 12 S CB 0.040 63.214 63.200 -0.043 0.000 0.786 12 S HN 0.233 nan 8.310 nan 0.000 0.478 13 M N 1.516 120.994 119.600 -0.203 0.000 2.350 13 M HA -0.248 4.232 4.480 -0.000 0.000 0.190 13 M C -0.904 175.155 176.300 -0.402 0.000 0.710 13 M CA 0.806 55.871 55.300 -0.392 0.000 0.495 13 M CB -1.095 31.273 32.600 -0.386 0.000 1.136 13 M HN 0.379 nan 8.290 nan 0.000 0.901 14 Q N 0.146 119.690 119.800 -0.426 0.000 2.379 14 Q HA 0.624 4.964 4.340 -0.000 0.000 0.278 14 Q C -1.382 174.458 176.000 -0.267 0.000 1.068 14 Q CA -0.672 54.948 55.803 -0.306 0.000 0.816 14 Q CB 2.171 30.827 28.738 -0.137 0.000 1.387 14 Q HN 0.466 nan 8.270 nan 0.000 0.413 15 F N 1.257 121.149 119.950 -0.096 0.000 2.469 15 F HA 0.231 4.758 4.527 0.000 0.000 0.332 15 F C 1.356 177.165 175.800 0.015 0.000 1.103 15 F CA -0.656 57.332 58.000 -0.019 0.000 0.979 15 F CB 1.316 40.387 39.000 0.119 0.000 1.137 15 F HN 0.708 nan 8.300 nan 0.000 0.463 16 N N 0.149 118.978 118.700 0.217 0.000 2.494 16 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 16 N C -0.093 175.490 175.510 0.122 0.000 1.076 16 N CA 0.314 53.436 53.050 0.120 0.000 0.908 16 N CB 0.119 38.648 38.487 0.071 0.000 0.967 16 N HN 0.315 nan 8.380 nan 0.000 0.449 17 T N 0.192 114.848 114.554 0.169 0.000 2.888 17 T HA 0.220 4.570 4.350 -0.000 0.000 0.284 17 T C 0.278 175.173 174.700 0.326 0.000 1.017 17 T CA -0.713 61.489 62.100 0.168 0.000 1.022 17 T CB 2.495 71.389 68.868 0.044 0.000 1.013 17 T HN 0.041 nan 8.240 nan 0.000 0.465 18 K N 0.894 121.461 120.400 0.278 0.000 2.402 18 K HA 0.274 4.594 4.320 -0.000 0.000 0.204 18 K C -0.392 176.413 176.600 0.342 0.000 1.056 18 K CA -0.165 56.286 56.287 0.273 0.000 1.069 18 K CB 0.517 33.106 32.500 0.148 0.000 0.888 18 K HN 0.693 nan 8.250 nan 0.000 0.546 19 S N -0.462 115.469 115.700 0.385 0.000 2.602 19 S HA 0.374 4.844 4.470 -0.000 0.000 0.301 19 S C -0.913 173.792 174.600 0.176 0.000 1.091 19 S CA -1.065 57.357 58.200 0.370 0.000 0.895 19 S CB 0.486 63.822 63.200 0.227 0.000 1.090 19 S HN 0.066 nan 8.310 nan 0.000 0.449 20 I N 2.079 122.715 120.570 0.109 0.000 2.562 20 I HA 0.671 4.841 4.170 -0.000 0.000 0.301 20 I C -0.800 175.382 176.117 0.108 0.000 1.003 20 I CA -1.278 60.034 61.300 0.021 0.000 1.127 20 I CB 2.133 40.050 38.000 -0.138 0.000 1.304 20 I HN 0.562 nan 8.210 nan 0.000 0.446 21 V N 5.549 125.523 119.914 0.100 0.000 2.487 21 V HA 0.311 4.431 4.120 -0.000 0.000 0.298 21 V C -0.296 175.792 176.094 -0.009 0.000 1.028 21 V CA -0.799 61.539 62.300 0.064 0.000 0.860 21 V CB 1.948 33.791 31.823 0.034 0.000 0.991 21 V HN 0.498 nan 8.190 nan 0.000 0.427 22 V N 1.156 121.007 119.914 -0.107 0.000 2.328 22 V HA 0.526 4.646 4.120 -0.000 0.000 0.278 22 V C 0.094 175.985 176.094 -0.339 0.000 1.021 22 V CA -0.503 61.513 62.300 -0.473 0.000 0.838 22 V CB 1.144 32.657 31.823 -0.517 0.000 0.999 22 V HN 0.804 nan 8.190 nan 0.000 0.447 23 D N 4.426 124.616 120.400 -0.350 0.000 2.548 23 D HA 0.014 4.653 4.640 -0.000 0.000 0.231 23 D C 1.060 177.240 176.300 -0.199 0.000 1.142 23 D CA 0.382 54.256 54.000 -0.211 0.000 0.866 23 D CB 1.546 42.236 40.800 -0.183 0.000 1.190 23 D HN 0.830 nan 8.370 nan 0.000 0.469 24 K N -0.167 120.161 120.400 -0.120 0.000 2.365 24 K HA -0.070 4.250 4.320 -0.000 0.000 0.199 24 K C 1.510 178.057 176.600 -0.089 0.000 1.045 24 K CA 0.710 56.942 56.287 -0.091 0.000 0.962 24 K CB -0.133 32.336 32.500 -0.051 0.000 0.759 24 K HN 0.346 nan 8.250 nan 0.000 0.469 25 T N -1.791 112.707 114.554 -0.094 0.000 3.278 25 T HA 0.187 4.537 4.350 -0.000 0.000 0.251 25 T C 0.157 174.801 174.700 -0.094 0.000 1.039 25 T CA -0.699 61.355 62.100 -0.077 0.000 0.935 25 T CB -1.008 67.824 68.868 -0.060 0.000 1.034 25 T HN 0.083 nan 8.240 nan 0.000 0.575 26 c N 2.578 121.097 118.600 -0.135 0.000 2.307 26 c HA 0.474 5.044 4.570 -0.000 0.000 0.340 26 c C 1.781 175.799 174.090 -0.121 0.000 1.275 26 c CA -1.022 55.217 56.329 -0.150 0.000 1.811 26 c CB 0.915 43.266 42.510 -0.265 0.000 2.372 26 c HN 0.441 nan 8.230 nan 0.000 0.531 27 K N 1.712 122.059 120.400 -0.089 0.000 2.062 27 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 27 K C 0.798 177.344 176.600 -0.090 0.000 1.051 27 K CA 1.174 57.418 56.287 -0.071 0.000 0.941 27 K CB 0.196 32.666 32.500 -0.050 0.000 0.719 27 K HN 0.900 nan 8.250 nan 0.000 0.440 28 E N -1.053 119.085 120.200 -0.103 0.000 2.367 28 E HA 0.346 4.696 4.350 -0.000 0.000 0.273 28 E C -1.411 175.117 176.600 -0.120 0.000 0.903 28 E CA -0.776 55.540 56.400 -0.141 0.000 0.764 28 E CB 1.682 31.322 29.700 -0.099 0.000 1.252 28 E HN -0.070 nan 8.360 nan 0.000 0.446 29 F N 1.329 120.951 119.950 -0.547 0.000 2.520 29 F HA 0.438 4.965 4.527 0.001 0.000 0.322 29 F C -0.951 174.580 175.800 -0.448 0.000 1.103 29 F CA -0.727 56.956 58.000 -0.529 0.000 0.926 29 F CB 2.434 41.020 39.000 -0.691 0.000 1.154 29 F HN 0.462 nan 8.300 nan 0.000 0.453 30 T N 6.604 120.938 114.554 -0.367 0.000 2.823 30 T HA 0.477 4.827 4.350 -0.000 0.000 0.279 30 T C -0.800 173.553 174.700 -0.579 0.000 0.998 30 T CA -0.447 61.434 62.100 -0.365 0.000 0.994 30 T CB 1.638 70.399 68.868 -0.178 0.000 0.960 30 T HN 0.459 nan 8.240 nan 0.000 0.448 31 I N 3.901 124.245 120.570 -0.377 0.000 2.411 31 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 31 I C -0.830 175.166 176.117 -0.201 0.000 1.012 31 I CA -0.765 60.320 61.300 -0.358 0.000 1.119 31 I CB 0.833 38.653 38.000 -0.300 0.000 1.261 31 I HN 0.501 nan 8.210 nan 0.000 0.448 32 N N 7.592 126.184 118.700 -0.179 0.000 2.419 32 N HA 0.365 5.105 4.740 -0.000 0.000 0.277 32 N C -1.011 174.448 175.510 -0.085 0.000 1.006 32 N CA -0.524 52.465 53.050 -0.102 0.000 0.923 32 N CB 2.501 40.942 38.487 -0.078 0.000 1.140 32 N HN 0.337 nan 8.380 nan 0.000 0.488 33 L N 1.916 123.117 121.223 -0.036 0.000 2.317 33 L HA 0.435 4.774 4.340 -0.000 0.000 0.281 33 L C -0.403 176.498 176.870 0.052 0.000 1.024 33 L CA -0.265 54.576 54.840 0.001 0.000 0.810 33 L CB 0.778 42.866 42.059 0.048 0.000 1.240 33 L HN 0.327 nan 8.230 nan 0.000 0.427 34 K N 3.536 123.976 120.400 0.067 0.000 2.323 34 K HA 0.338 4.658 4.320 -0.000 0.000 0.259 34 K C -1.278 175.420 176.600 0.163 0.000 0.947 34 K CA -0.801 55.545 56.287 0.099 0.000 0.819 34 K CB 1.255 33.794 32.500 0.065 0.000 1.109 34 K HN 0.507 nan 8.250 nan 0.000 0.429 35 H N 3.092 122.224 119.070 0.103 0.000 2.685 35 H HA 0.065 4.621 4.556 -0.000 0.000 0.286 35 H C 0.665 176.044 175.328 0.084 0.000 1.102 35 H CA -0.170 55.959 56.048 0.134 0.000 1.254 35 H CB 0.622 30.452 29.762 0.114 0.000 1.397 35 H HN 0.776 nan 8.280 nan 0.000 0.473 36 T N 0.569 115.314 114.554 0.319 0.000 2.951 36 T HA 0.027 4.376 4.350 -0.000 0.000 0.268 36 T C 1.438 176.281 174.700 0.237 0.000 1.073 36 T CA 0.354 62.581 62.100 0.212 0.000 1.134 36 T CB -0.170 68.771 68.868 0.122 0.000 0.884 36 T HN 0.529 nan 8.240 nan 0.000 0.479 37 G N 0.720 109.788 108.800 0.446 0.000 2.680 37 G HA2 0.194 4.154 3.960 -0.000 0.000 0.274 37 G HA3 0.194 4.154 3.960 -0.000 0.000 0.274 37 G C 0.389 175.310 174.900 0.035 0.000 1.292 37 G CA -0.114 45.148 45.100 0.270 0.000 1.007 37 G HN 0.468 nan 8.290 nan 0.000 0.578 38 K N -1.505 118.887 120.400 -0.014 0.000 2.477 38 K HA 0.277 4.597 4.320 -0.000 0.000 0.208 38 K C 0.313 176.860 176.600 -0.089 0.000 1.117 38 K CA -0.236 56.017 56.287 -0.057 0.000 1.039 38 K CB 0.125 32.616 32.500 -0.016 0.000 0.937 38 K HN 0.321 nan 8.250 nan 0.000 0.570 39 L N 3.964 125.121 121.223 -0.109 0.000 2.326 39 L HA 0.347 4.687 4.340 -0.000 0.000 0.278 39 L C -2.011 174.758 176.870 -0.168 0.000 1.092 39 L CA -2.127 52.654 54.840 -0.097 0.000 0.810 39 L CB 0.748 42.781 42.059 -0.044 0.000 1.153 39 L HN 0.053 nan 8.230 nan 0.000 0.439 40 P HA 0.002 nan 4.420 nan 0.000 0.271 40 P C -0.332 176.922 177.300 -0.076 0.000 1.233 40 P CA -0.378 62.672 63.100 -0.083 0.000 0.789 40 P CB 0.572 32.255 31.700 -0.027 0.000 0.951 41 K N 0.610 120.986 120.400 -0.040 0.000 2.288 41 K HA 0.017 4.337 4.320 -0.000 0.000 0.201 41 K C 1.549 178.276 176.600 0.211 0.000 1.048 41 K CA 1.242 57.543 56.287 0.023 0.000 0.956 41 K CB -0.640 31.902 32.500 0.070 0.000 0.746 41 K HN 0.297 nan 8.250 nan 0.000 0.461 42 A N 0.407 123.335 122.820 0.181 0.000 2.238 42 A HA 0.385 4.705 4.320 -0.000 0.000 0.208 42 A C 1.821 179.565 177.584 0.267 0.000 1.177 42 A CA 0.663 52.845 52.037 0.240 0.000 0.804 42 A CB -0.238 18.837 19.000 0.125 0.000 0.823 42 A HN 0.493 nan 8.150 nan 0.000 0.482 43 A N -2.191 120.768 122.820 0.232 0.000 1.933 43 A HA 0.563 4.882 4.320 -0.000 0.000 0.198 43 A C 0.650 178.349 177.584 0.191 0.000 1.617 43 A CA 0.946 53.100 52.037 0.195 0.000 1.039 43 A CB 0.354 19.411 19.000 0.095 0.000 1.066 43 A HN 0.606 nan 8.150 nan 0.000 0.484 44 M N 0.743 120.342 119.600 -0.001 0.000 3.951 44 M HA 0.457 4.936 4.480 -0.000 0.000 0.444 44 M C -0.146 175.833 176.300 -0.535 0.000 1.957 44 M CA -0.359 54.832 55.300 -0.182 0.000 0.521 44 M CB 0.513 33.088 32.600 -0.042 0.000 1.436 44 M HN 0.273 nan 8.290 nan 0.000 0.525 45 G N 0.322 108.509 108.800 -1.022 0.000 2.502 45 G HA2 0.680 4.640 3.960 -0.000 0.000 0.305 45 G HA3 0.680 4.640 3.960 -0.000 0.000 0.305 45 G C -0.974 173.326 174.900 -1.000 0.000 1.190 45 G CA -0.263 44.364 45.100 -0.788 0.000 0.933 45 G HN 0.621 nan 8.290 nan 0.000 0.503 46 H N -0.732 118.309 119.070 -0.049 0.000 2.894 46 H HA 0.541 5.097 4.556 -0.000 0.000 0.368 46 H C -0.352 175.099 175.328 0.205 0.000 1.181 46 H CA -0.766 55.316 56.048 0.058 0.000 1.146 46 H CB 2.396 32.165 29.762 0.012 0.000 1.839 46 H HN 0.728 nan 8.280 nan 0.000 0.557 47 N N -1.105 117.841 118.700 0.410 0.000 2.927 47 N HA 0.400 5.140 4.740 -0.000 0.000 0.248 47 N C -1.962 173.731 175.510 0.304 0.000 1.443 47 N CA -0.724 52.512 53.050 0.310 0.000 0.870 47 N CB 1.300 39.950 38.487 0.271 0.000 1.444 47 N HN 0.223 nan 8.380 nan 0.000 0.519 48 V N 0.301 120.320 119.914 0.175 0.000 2.487 48 V HA 0.640 4.760 4.120 -0.000 0.000 0.298 48 V C -0.774 175.300 176.094 -0.034 0.000 1.028 48 V CA -0.715 61.641 62.300 0.094 0.000 0.860 48 V CB 1.467 33.289 31.823 -0.002 0.000 0.991 48 V HN 0.601 nan 8.190 nan 0.000 0.427 49 V N 5.387 125.154 119.914 -0.246 0.000 2.487 49 V HA 0.531 4.650 4.120 -0.000 0.000 0.298 49 V C -0.251 175.607 176.094 -0.394 0.000 1.028 49 V CA -0.679 61.370 62.300 -0.418 0.000 0.860 49 V CB 2.034 33.356 31.823 -0.835 0.000 0.991 49 V HN 0.593 nan 8.190 nan 0.000 0.427 50 V N 3.656 123.455 119.914 -0.191 0.000 2.427 50 V HA 0.833 4.953 4.120 -0.000 0.000 0.286 50 V C 0.102 176.203 176.094 0.013 0.000 1.034 50 V CA 0.004 62.255 62.300 -0.083 0.000 0.893 50 V CB 1.633 33.263 31.823 -0.321 0.000 0.982 50 V HN 0.980 nan 8.190 nan 0.000 0.452 51 S N 3.695 119.531 115.700 0.227 0.000 2.578 51 S HA 0.408 4.878 4.470 -0.000 0.000 0.272 51 S C -0.906 173.948 174.600 0.423 0.000 1.145 51 S CA -0.895 57.475 58.200 0.284 0.000 0.835 51 S CB 1.519 64.914 63.200 0.326 0.000 1.104 51 S HN 0.699 nan 8.310 nan 0.000 0.458 52 K N 2.042 122.693 120.400 0.418 0.000 2.527 52 K HA 0.008 4.327 4.320 -0.000 0.000 0.278 52 K C 1.394 178.053 176.600 0.098 0.000 0.981 52 K CA 0.125 56.557 56.287 0.242 0.000 1.009 52 K CB 0.370 32.935 32.500 0.108 0.000 0.895 52 K HN 0.641 nan 8.250 nan 0.000 0.493 53 K N 1.370 121.769 120.400 -0.002 0.000 2.052 53 K HA -0.236 4.084 4.320 -0.000 0.000 0.215 53 K C 1.589 178.167 176.600 -0.037 0.000 1.053 53 K CA 2.368 58.651 56.287 -0.007 0.000 0.934 53 K CB -0.184 32.294 32.500 -0.036 0.000 0.717 53 K HN 0.671 nan 8.250 nan 0.000 0.450 54 S N -0.417 115.257 115.700 -0.043 0.000 2.660 54 S HA -0.020 4.450 4.470 -0.000 0.000 0.223 54 S C 0.782 175.342 174.600 -0.068 0.000 0.963 54 S CA 0.643 58.813 58.200 -0.051 0.000 0.932 54 S CB 0.202 63.379 63.200 -0.038 0.000 0.775 54 S HN 0.248 nan 8.310 nan 0.000 0.531 55 D N 1.177 121.540 120.400 -0.061 0.000 2.379 55 D HA 0.121 4.761 4.640 -0.000 0.000 0.208 55 D C 1.588 177.788 176.300 -0.165 0.000 1.065 55 D CA 0.102 54.062 54.000 -0.065 0.000 0.848 55 D CB 0.088 40.898 40.800 0.017 0.000 0.949 55 D HN 0.664 nan 8.370 nan 0.000 0.509 56 E N 0.799 120.828 120.200 -0.286 0.000 2.013 56 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 56 E C 1.851 177.886 176.600 -0.942 0.000 1.018 56 E CA 1.428 57.390 56.400 -0.730 0.000 0.834 56 E CB 0.047 29.282 29.700 -0.775 0.000 0.770 56 E HN -0.016 nan 8.360 nan 0.000 0.459 57 S N -0.248 114.921 115.700 -0.886 0.000 2.378 57 S HA -0.292 4.178 4.470 -0.000 0.000 0.229 57 S C 2.036 176.264 174.600 -0.620 0.000 1.052 57 S CA 2.016 59.603 58.200 -1.022 0.000 1.084 57 S CB -0.541 62.428 63.200 -0.386 0.000 0.950 57 S HN 0.471 nan 8.310 nan 0.000 0.440 58 A N 0.463 123.073 122.820 -0.351 0.000 1.902 58 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 58 A C 2.401 179.876 177.584 -0.182 0.000 1.181 58 A CA 1.849 53.763 52.037 -0.204 0.000 0.623 58 A CB -1.041 17.887 19.000 -0.121 0.000 0.818 58 A HN 0.485 nan 8.150 nan 0.000 0.443 59 V N -0.166 119.643 119.914 -0.174 0.000 2.358 59 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 59 V C 3.047 179.109 176.094 -0.053 0.000 1.047 59 V CA 1.867 64.140 62.300 -0.046 0.000 1.035 59 V CB -1.187 30.712 31.823 0.126 0.000 0.658 59 V HN 0.613 nan 8.190 nan 0.000 0.452 60 A N -0.429 122.256 122.820 -0.225 0.000 1.972 60 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 60 A C 2.380 179.859 177.584 -0.175 0.000 1.169 60 A CA 2.488 54.383 52.037 -0.237 0.000 0.635 60 A CB -0.802 17.650 19.000 -0.912 0.000 0.810 60 A HN 0.513 nan 8.150 nan 0.000 0.446 61 T N -0.202 114.232 114.554 -0.201 0.000 2.851 61 T HA -0.073 4.276 4.350 -0.000 0.000 0.262 61 T C 1.458 176.133 174.700 -0.042 0.000 1.043 61 T CA 1.346 63.393 62.100 -0.088 0.000 1.140 61 T CB -0.312 68.508 68.868 -0.080 0.000 0.872 61 T HN 0.421 nan 8.240 nan 0.000 0.446 62 D N 0.918 121.291 120.400 -0.045 0.000 2.178 62 D HA 0.017 4.657 4.640 -0.000 0.000 0.202 62 D C 2.314 178.614 176.300 0.000 0.000 0.974 62 D CA 0.905 54.894 54.000 -0.020 0.000 0.841 62 D CB -0.594 40.193 40.800 -0.022 0.000 0.953 62 D HN 0.461 nan 8.370 nan 0.000 0.478 63 G N 0.865 109.670 108.800 0.009 0.000 2.421 63 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 63 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 63 G C 1.466 176.446 174.900 0.134 0.000 1.143 63 G CA 0.423 45.551 45.100 0.046 0.000 0.784 63 G HN 0.183 nan 8.290 nan 0.000 0.541 64 M N 0.681 120.330 119.600 0.082 0.000 2.213 64 M HA -0.002 4.478 4.480 -0.000 0.000 0.263 64 M C 1.934 178.311 176.300 0.128 0.000 1.062 64 M CA 1.436 56.786 55.300 0.085 0.000 1.105 64 M CB -0.330 32.254 32.600 -0.027 0.000 1.385 64 M HN 0.130 nan 8.290 nan 0.000 0.417 65 K N -0.016 120.420 120.400 0.060 0.000 2.418 65 K HA 0.088 4.408 4.320 -0.000 0.000 0.195 65 K C 1.925 178.532 176.600 0.011 0.000 1.035 65 K CA 0.700 57.005 56.287 0.031 0.000 1.003 65 K CB -0.051 32.454 32.500 0.009 0.000 0.793 65 K HN 0.412 nan 8.250 nan 0.000 0.494 66 A N 1.796 124.623 122.820 0.013 0.000 1.897 66 A HA 0.158 4.478 4.320 -0.000 0.000 0.215 66 A C 1.054 178.549 177.584 -0.149 0.000 1.181 66 A CA 1.254 53.259 52.037 -0.053 0.000 0.620 66 A CB -0.463 18.504 19.000 -0.054 0.000 0.821 66 A HN 0.380 nan 8.150 nan 0.000 0.443 67 G N -2.504 106.141 108.800 -0.259 0.000 2.663 67 G HA2 0.039 3.999 3.960 -0.000 0.000 0.686 67 G HA3 0.039 3.999 3.960 -0.000 0.000 0.686 67 G C 0.192 174.452 174.900 -1.066 0.000 1.246 67 G CA -0.113 44.640 45.100 -0.578 0.000 0.795 67 G HN 1.112 nan 8.290 nan 0.000 0.627 68 L N 0.834 121.322 121.223 -1.225 0.000 2.081 68 L HA -0.096 4.243 4.340 -0.000 0.000 0.212 68 L C 2.497 179.146 176.870 -0.368 0.000 1.080 68 L CA 2.947 57.298 54.840 -0.814 0.000 0.754 68 L CB -0.398 41.461 42.059 -0.333 0.000 0.893 68 L HN 0.665 nan 8.230 nan 0.000 0.433 69 N N 0.056 118.590 118.700 -0.277 0.000 2.289 69 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 69 N C 0.744 176.174 175.510 -0.132 0.000 1.016 69 N CA 1.116 54.076 53.050 -0.150 0.000 0.872 69 N CB -0.422 37.997 38.487 -0.113 0.000 0.973 69 N HN 0.483 nan 8.380 nan 0.000 0.433 70 N N 1.532 120.119 118.700 -0.189 0.000 2.279 70 N HA 0.010 4.750 4.740 -0.000 0.000 0.226 70 N C -0.630 174.792 175.510 -0.147 0.000 1.126 70 N CA 0.015 52.986 53.050 -0.132 0.000 0.846 70 N CB 0.245 38.658 38.487 -0.123 0.000 1.050 70 N HN 0.062 nan 8.380 nan 0.000 0.502 71 D N 0.327 120.635 120.400 -0.154 0.000 2.882 71 D HA -0.254 4.386 4.640 -0.000 0.000 0.229 71 D C -0.578 175.711 176.300 -0.018 0.000 1.167 71 D CA 0.594 54.557 54.000 -0.063 0.000 0.759 71 D CB -1.302 39.510 40.800 0.021 0.000 1.088 71 D HN 0.337 nan 8.370 nan 0.000 0.425 72 Y N -3.529 116.718 120.300 -0.088 0.000 3.589 72 Y HA -0.281 4.268 4.550 -0.000 0.000 0.218 72 Y C 0.087 175.909 175.900 -0.130 0.000 1.234 72 Y CA 0.552 58.584 58.100 -0.114 0.000 1.576 72 Y CB -1.561 36.829 38.460 -0.117 0.000 1.487 72 Y HN 0.096 nan 8.280 nan 0.000 0.616 73 V N -0.205 119.660 119.914 -0.080 0.000 2.760 73 V HA 0.290 4.410 4.120 -0.000 0.000 0.309 73 V C 0.221 176.248 176.094 -0.112 0.000 1.077 73 V CA -2.009 60.191 62.300 -0.167 0.000 0.910 73 V CB 2.246 33.752 31.823 -0.528 0.000 1.008 73 V HN 0.114 nan 8.190 nan 0.000 0.424 74 K N 2.545 122.909 120.400 -0.059 0.000 2.382 74 K HA 0.524 4.844 4.320 -0.000 0.000 0.275 74 K C 0.348 176.936 176.600 -0.020 0.000 1.009 74 K CA -0.005 56.263 56.287 -0.031 0.000 0.970 74 K CB 0.828 33.321 32.500 -0.013 0.000 0.934 74 K HN 0.951 nan 8.250 nan 0.000 0.479 75 A N 2.929 125.743 122.820 -0.010 0.000 2.488 75 A HA 0.346 4.666 4.320 -0.000 0.000 0.249 75 A C 1.011 178.609 177.584 0.024 0.000 1.083 75 A CA 0.489 52.534 52.037 0.013 0.000 0.768 75 A CB -0.395 18.608 19.000 0.005 0.000 1.017 75 A HN 1.056 nan 8.150 nan 0.000 0.496 76 G N 2.160 110.986 108.800 0.044 0.000 2.225 76 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.267 76 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.267 76 G C 0.076 174.998 174.900 0.035 0.000 1.024 76 G CA 0.440 45.563 45.100 0.039 0.000 0.784 76 G HN 1.067 nan 8.290 nan 0.000 0.507 77 D N 0.265 120.689 120.400 0.041 0.000 2.382 77 D HA 0.172 4.812 4.640 -0.000 0.000 0.259 77 D C 1.239 177.564 176.300 0.042 0.000 1.224 77 D CA 0.033 54.053 54.000 0.034 0.000 0.894 77 D CB 0.374 41.192 40.800 0.030 0.000 1.127 77 D HN 0.551 nan 8.370 nan 0.000 0.487 78 E N 2.580 122.800 120.200 0.033 0.000 2.445 78 E HA 0.030 4.380 4.350 -0.000 0.000 0.189 78 E C 1.150 177.774 176.600 0.039 0.000 1.069 78 E CA 0.050 56.470 56.400 0.033 0.000 0.871 78 E CB 0.500 30.217 29.700 0.028 0.000 0.991 78 E HN 0.359 nan 8.360 nan 0.000 0.481 79 R N -0.082 120.445 120.500 0.045 0.000 2.334 79 R HA 0.123 4.463 4.340 -0.000 0.000 0.212 79 R C 0.006 176.349 176.300 0.071 0.000 0.897 79 R CA -0.003 56.133 56.100 0.059 0.000 1.056 79 R CB 0.914 31.244 30.300 0.052 0.000 1.046 79 R HN -0.078 nan 8.270 nan 0.000 0.513 80 V N 1.657 121.606 119.914 0.058 0.000 2.406 80 V HA 0.066 4.186 4.120 -0.000 0.000 0.272 80 V C 1.078 177.166 176.094 -0.011 0.000 1.043 80 V CA -0.129 62.200 62.300 0.048 0.000 0.915 80 V CB 1.359 33.241 31.823 0.100 0.000 0.988 80 V HN 0.049 nan 8.190 nan 0.000 0.466 81 I N 3.850 124.360 120.570 -0.100 0.000 2.235 81 I HA 0.221 4.391 4.170 -0.000 0.000 0.241 81 I C 1.089 177.062 176.117 -0.241 0.000 1.085 81 I CA 1.577 62.750 61.300 -0.211 0.000 1.378 81 I CB -0.096 37.650 38.000 -0.424 0.000 1.076 81 I HN 0.761 nan 8.210 nan 0.000 0.415 82 A N -1.322 121.309 122.820 -0.315 0.000 2.604 82 A HA 0.705 5.025 4.320 -0.000 0.000 0.295 82 A C -1.440 176.044 177.584 -0.168 0.000 1.067 82 A CA -0.509 51.366 52.037 -0.271 0.000 0.683 82 A CB 0.708 19.515 19.000 -0.321 0.000 1.281 82 A HN 0.468 nan 8.150 nan 0.000 0.407 83 H N -1.329 117.681 119.070 -0.100 0.000 3.016 83 H HA 0.831 5.387 4.556 -0.000 0.000 0.362 83 H C -0.294 175.017 175.328 -0.028 0.000 1.233 83 H CA -0.127 55.872 56.048 -0.082 0.000 1.124 83 H CB 1.051 30.767 29.762 -0.076 0.000 1.850 83 H HN 0.868 nan 8.280 nan 0.000 0.549 84 T N -0.554 114.110 114.554 0.182 0.000 2.936 84 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 84 T C -0.180 174.649 174.700 0.215 0.000 1.003 84 T CA -1.019 61.165 62.100 0.140 0.000 1.005 84 T CB 1.105 70.025 68.868 0.085 0.000 1.097 84 T HN 0.600 nan 8.240 nan 0.000 0.532 85 S N 1.498 117.287 115.700 0.149 0.000 2.455 85 S HA 0.321 4.790 4.470 -0.000 0.000 0.278 85 S C 0.427 175.118 174.600 0.152 0.000 1.216 85 S CA -0.785 57.500 58.200 0.142 0.000 1.055 85 S CB 0.037 63.295 63.200 0.096 0.000 0.939 85 S HN 0.642 nan 8.310 nan 0.000 0.494 86 V N 5.703 125.725 119.914 0.182 0.000 2.843 86 V HA 0.019 4.139 4.120 -0.000 0.000 0.305 86 V C 0.441 176.646 176.094 0.184 0.000 1.120 86 V CA 0.638 63.080 62.300 0.237 0.000 1.254 86 V CB -0.679 31.349 31.823 0.342 0.000 0.901 86 V HN 0.769 nan 8.190 nan 0.000 0.503 87 I N 1.136 121.815 120.570 0.183 0.000 2.775 87 I HA 0.817 4.987 4.170 -0.000 0.000 0.295 87 I C 0.243 176.427 176.117 0.111 0.000 1.287 87 I CA -0.765 60.613 61.300 0.130 0.000 1.029 87 I CB 1.933 40.007 38.000 0.123 0.000 1.282 87 I HN 0.617 nan 8.210 nan 0.000 0.426 88 G N 2.494 111.283 108.800 -0.018 0.000 2.531 88 G HA2 0.550 4.510 3.960 -0.000 0.000 0.253 88 G HA3 0.550 4.510 3.960 -0.000 0.000 0.253 88 G C 0.131 174.658 174.900 -0.622 0.000 1.439 88 G CA -0.486 44.466 45.100 -0.246 0.000 1.056 88 G HN 1.021 nan 8.290 nan 0.000 0.555 89 G N -1.695 106.616 108.800 -0.814 0.000 2.313 89 G HA2 0.498 4.458 3.960 -0.000 0.000 0.250 89 G HA3 0.498 4.458 3.960 -0.000 0.000 0.250 89 G C 1.139 175.887 174.900 -0.255 0.000 1.281 89 G CA 0.842 45.530 45.100 -0.688 0.000 0.917 89 G HN 1.938 nan 8.290 nan 0.000 0.501 90 G N 1.747 110.475 108.800 -0.119 0.000 2.175 90 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 90 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 90 G C 0.199 175.099 174.900 0.001 0.000 0.982 90 G CA 0.484 45.566 45.100 -0.029 0.000 0.641 90 G HN 0.766 nan 8.290 nan 0.000 0.527 91 E N 0.166 120.374 120.200 0.012 0.000 2.249 91 E HA 0.708 5.058 4.350 -0.000 0.000 0.263 91 E C 0.101 176.754 176.600 0.087 0.000 0.950 91 E CA -0.129 56.296 56.400 0.041 0.000 0.827 91 E CB 1.801 31.518 29.700 0.029 0.000 1.220 91 E HN 0.449 nan 8.360 nan 0.000 0.411 92 T N -1.398 113.197 114.554 0.068 0.000 2.868 92 T HA 0.634 4.984 4.350 -0.000 0.000 0.306 92 T C -1.127 173.605 174.700 0.053 0.000 1.224 92 T CA -0.901 61.241 62.100 0.070 0.000 1.012 92 T CB 2.195 71.093 68.868 0.049 0.000 1.221 92 T HN 0.408 nan 8.240 nan 0.000 0.499 93 D N -0.877 119.552 120.400 0.048 0.000 2.665 93 D HA 0.717 5.357 4.640 -0.000 0.000 0.287 93 D C -1.247 175.061 176.300 0.013 0.000 1.266 93 D CA -0.224 53.797 54.000 0.035 0.000 0.830 93 D CB 2.334 43.167 40.800 0.054 0.000 1.356 93 D HN 0.751 nan 8.370 nan 0.000 0.437 94 S N -0.587 115.113 115.700 0.001 0.000 2.661 94 S HA 0.837 5.307 4.470 -0.000 0.000 0.285 94 S C -1.575 173.012 174.600 -0.022 0.000 1.138 94 S CA -0.757 57.428 58.200 -0.025 0.000 0.855 94 S CB 2.035 65.211 63.200 -0.041 0.000 1.136 94 S HN 0.397 nan 8.310 nan 0.000 0.484 95 V N 1.006 120.900 119.914 -0.034 0.000 2.932 95 V HA 0.750 4.870 4.120 -0.000 0.000 0.307 95 V C -1.646 174.454 176.094 0.010 0.000 1.147 95 V CA -0.174 62.119 62.300 -0.012 0.000 0.951 95 V CB 2.405 34.223 31.823 -0.008 0.000 1.031 95 V HN 0.993 nan 8.190 nan 0.000 0.426 96 T N 7.007 121.580 114.554 0.033 0.000 3.089 96 T HA 0.488 4.838 4.350 -0.000 0.000 0.340 96 T C -0.731 173.995 174.700 0.045 0.000 1.008 96 T CA -0.193 61.901 62.100 -0.010 0.000 1.096 96 T CB 0.158 68.991 68.868 -0.058 0.000 1.024 96 T HN 0.643 nan 8.240 nan 0.000 0.477 97 F N 0.518 120.442 119.950 -0.043 0.000 2.408 97 F HA 0.726 5.253 4.527 -0.000 0.000 0.325 97 F C 0.276 176.079 175.800 0.006 0.000 1.082 97 F CA -1.833 56.148 58.000 -0.030 0.000 1.032 97 F CB 0.550 39.523 39.000 -0.045 0.000 1.259 97 F HN 0.339 nan 8.300 nan 0.000 0.503 98 D N 0.863 121.294 120.400 0.052 0.000 2.295 98 D HA 0.105 4.745 4.640 -0.000 0.000 0.248 98 D C 0.795 177.105 176.300 0.016 0.000 1.154 98 D CA -0.467 53.514 54.000 -0.033 0.000 0.857 98 D CB 1.874 42.678 40.800 0.006 0.000 1.117 98 D HN 0.454 nan 8.370 nan 0.000 0.468 99 V N 2.952 122.816 119.914 -0.084 0.000 3.026 99 V HA -0.238 3.882 4.120 -0.000 0.000 0.265 99 V C 2.501 178.617 176.094 0.037 0.000 1.121 99 V CA 1.761 64.054 62.300 -0.012 0.000 1.142 99 V CB -1.199 30.563 31.823 -0.102 0.000 0.730 99 V HN 0.755 nan 8.190 nan 0.000 0.503 100 S N 0.057 115.772 115.700 0.026 0.000 2.507 100 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 100 S C 1.887 176.519 174.600 0.053 0.000 0.988 100 S CA 1.261 59.480 58.200 0.032 0.000 0.944 100 S CB -0.391 62.821 63.200 0.020 0.000 0.762 100 S HN 0.683 nan 8.310 nan 0.000 0.526 101 K N 0.116 120.561 120.400 0.074 0.000 2.217 101 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 101 K C -0.365 176.253 176.600 0.030 0.000 1.051 101 K CA 0.347 56.674 56.287 0.067 0.000 0.952 101 K CB -0.232 32.333 32.500 0.109 0.000 0.736 101 K HN 0.334 nan 8.250 nan 0.000 0.453 102 L N 2.438 123.683 121.223 0.037 0.000 2.360 102 L HA 0.138 4.478 4.340 -0.000 0.000 0.276 102 L C 0.199 177.188 176.870 0.198 0.000 1.121 102 L CA 0.535 55.394 54.840 0.031 0.000 0.845 102 L CB 1.081 43.184 42.059 0.073 0.000 1.143 102 L HN -0.043 nan 8.230 nan 0.000 0.452 103 K N 1.756 122.367 120.400 0.352 0.000 2.209 103 K HA 0.303 4.623 4.320 -0.000 0.000 0.238 103 K C -0.204 176.498 176.600 0.169 0.000 1.028 103 K CA -0.824 55.602 56.287 0.232 0.000 0.935 103 K CB 0.659 33.282 32.500 0.204 0.000 1.162 103 K HN 0.614 nan 8.250 nan 0.000 0.485 104 E N 0.221 120.479 120.200 0.098 0.000 2.328 104 E HA 0.120 4.470 4.350 -0.000 0.000 0.265 104 E C 0.382 177.000 176.600 0.031 0.000 1.057 104 E CA -0.017 56.418 56.400 0.058 0.000 0.916 104 E CB -0.119 29.607 29.700 0.043 0.000 0.993 104 E HN 0.747 nan 8.360 nan 0.000 0.446 105 G N 3.424 112.238 108.800 0.022 0.000 2.341 105 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.292 105 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.292 105 G C -0.419 174.456 174.900 -0.042 0.000 1.021 105 G CA 0.765 45.863 45.100 -0.003 0.000 0.905 105 G HN 0.738 nan 8.290 nan 0.000 0.508 106 E N -0.406 119.740 120.200 -0.090 0.000 2.308 106 E HA 0.548 4.898 4.350 -0.000 0.000 0.275 106 E C -1.547 174.838 176.600 -0.359 0.000 0.890 106 E CA -1.244 55.035 56.400 -0.203 0.000 0.754 106 E CB 1.804 31.363 29.700 -0.235 0.000 1.207 106 E HN -0.006 nan 8.360 nan 0.000 0.426 107 D N 0.951 121.178 120.400 -0.288 0.000 2.264 107 D HA 0.283 4.923 4.640 -0.000 0.000 0.249 107 D C -1.279 174.793 176.300 -0.379 0.000 1.070 107 D CA 0.109 53.969 54.000 -0.233 0.000 0.912 107 D CB 0.606 41.369 40.800 -0.061 0.000 1.193 107 D HN 0.271 nan 8.370 nan 0.000 0.427 108 Y N 0.094 120.452 120.300 0.098 0.000 2.602 108 Y HA 0.707 5.256 4.550 -0.001 0.000 0.330 108 Y C 0.366 176.363 175.900 0.160 0.000 1.114 108 Y CA -1.001 57.169 58.100 0.118 0.000 1.182 108 Y CB 1.642 40.173 38.460 0.118 0.000 1.305 108 Y HN 0.355 nan 8.280 nan 0.000 0.502 109 A N 1.076 124.131 122.820 0.392 0.000 2.515 109 A HA 0.838 5.157 4.320 -0.000 0.000 0.296 109 A C -1.906 175.966 177.584 0.480 0.000 1.094 109 A CA -0.661 51.587 52.037 0.352 0.000 0.718 109 A CB 0.936 20.071 19.000 0.225 0.000 1.307 109 A HN 0.649 nan 8.150 nan 0.000 0.408 110 F N 0.064 120.211 119.950 0.328 0.000 2.529 110 F HA 0.889 5.416 4.527 -0.000 0.000 0.320 110 F C -0.883 175.175 175.800 0.431 0.000 1.118 110 F CA -1.410 56.721 58.000 0.219 0.000 0.915 110 F CB 1.047 40.062 39.000 0.024 0.000 1.161 110 F HN 0.666 nan 8.300 nan 0.000 0.445 111 F N 1.151 121.255 119.950 0.256 0.000 2.950 111 F HA 0.741 5.267 4.527 -0.001 0.000 0.327 111 F C -1.577 174.491 175.800 0.447 0.000 1.197 111 F CA -2.298 55.898 58.000 0.327 0.000 0.954 111 F CB 0.856 39.989 39.000 0.223 0.000 1.442 111 F HN 0.751 nan 8.300 nan 0.000 0.509 112 C N 1.989 121.612 119.300 0.539 0.000 2.316 112 C HA 0.573 5.033 4.460 -0.000 0.000 0.324 112 C C 1.172 176.436 174.990 0.456 0.000 1.226 112 C CA 0.206 59.462 59.018 0.397 0.000 1.450 112 C CB -0.101 27.852 27.740 0.354 0.000 2.123 112 C HN 0.913 nan 8.230 nan 0.000 0.454 113 S N 3.646 119.521 115.700 0.293 0.000 2.603 113 S HA 0.021 4.491 4.470 -0.000 0.000 0.229 113 S C 0.272 174.910 174.600 0.064 0.000 0.972 113 S CA -0.076 58.274 58.200 0.249 0.000 0.935 113 S CB -0.416 62.876 63.200 0.153 0.000 0.769 113 S HN 0.772 nan 8.310 nan 0.000 0.536 114 F N 4.080 123.967 119.950 -0.106 0.000 2.557 114 F HA 0.267 4.794 4.527 -0.000 0.000 0.384 114 F C -2.273 173.165 175.800 -0.603 0.000 1.057 114 F CA -2.169 55.511 58.000 -0.533 0.000 1.169 114 F CB -0.077 38.662 39.000 -0.436 0.000 1.070 114 F HN 0.035 nan 8.300 nan 0.000 0.554 115 P HA -0.100 nan 4.420 nan 0.000 0.247 115 P C 0.467 177.699 177.300 -0.114 0.000 1.103 115 P CA 1.950 64.812 63.100 -0.397 0.000 0.797 115 P CB -0.330 31.060 31.700 -0.516 0.000 0.710 116 G N 2.171 111.029 108.800 0.095 0.000 2.162 116 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 116 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 116 G C 0.851 175.881 174.900 0.216 0.000 0.976 116 G CA 0.277 45.458 45.100 0.136 0.000 0.655 116 G HN 0.677 nan 8.290 nan 0.000 0.533 117 H N -1.329 117.827 119.070 0.143 0.000 2.547 117 H HA 0.055 4.611 4.556 -0.000 0.000 0.272 117 H C 2.335 177.697 175.328 0.056 0.000 0.971 117 H CA 0.316 56.408 56.048 0.072 0.000 1.245 117 H CB 0.055 29.895 29.762 0.129 0.000 1.440 117 H HN 0.752 nan 8.280 nan 0.000 0.540 118 W N 2.456 123.850 121.300 0.156 0.000 2.611 118 W HA -0.085 4.575 4.660 -0.000 0.000 0.251 118 W C 1.541 178.057 176.519 -0.006 0.000 1.265 118 W CA 0.930 58.335 57.345 0.099 0.000 1.295 118 W CB -0.754 28.751 29.460 0.074 0.000 1.129 118 W HN 0.089 nan 8.180 nan 0.000 0.630 119 S N 1.263 116.572 115.700 -0.651 0.000 2.382 119 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 119 S C 1.801 176.190 174.600 -0.351 0.000 1.027 119 S CA 1.649 59.422 58.200 -0.713 0.000 0.991 119 S CB -0.703 62.169 63.200 -0.547 0.000 0.823 119 S HN 0.404 nan 8.310 nan 0.000 0.469 120 I N -0.615 119.820 120.570 -0.226 0.000 4.338 120 I HA 0.267 4.437 4.170 -0.000 0.000 0.315 120 I C 0.542 176.570 176.117 -0.147 0.000 1.262 120 I CA 0.129 61.327 61.300 -0.169 0.000 1.298 120 I CB 0.143 38.042 38.000 -0.168 0.000 1.257 120 I HN 0.164 nan 8.210 nan 0.000 0.444 121 M N 3.489 122.976 119.600 -0.187 0.000 3.237 121 M HA 0.147 4.627 4.480 -0.000 0.000 0.266 121 M C -0.249 176.056 176.300 0.008 0.000 1.456 121 M CA 0.705 55.818 55.300 -0.311 0.000 1.593 121 M CB -0.242 31.919 32.600 -0.731 0.000 1.129 121 M HN -0.017 nan 8.290 nan 0.000 0.547 122 K N 1.118 121.528 120.400 0.017 0.000 2.527 122 K HA 0.828 5.147 4.320 -0.000 0.000 0.260 122 K C -1.151 175.276 176.600 -0.289 0.000 0.937 122 K CA -0.284 55.961 56.287 -0.071 0.000 0.826 122 K CB 2.609 35.126 32.500 0.027 0.000 1.359 122 K HN 0.562 nan 8.250 nan 0.000 0.434 123 G N 0.273 108.663 108.800 -0.682 0.000 2.619 123 G HA2 0.432 4.392 3.960 -0.000 0.000 0.305 123 G HA3 0.432 4.392 3.960 -0.000 0.000 0.305 123 G C -1.545 173.276 174.900 -0.130 0.000 1.330 123 G CA -0.329 44.508 45.100 -0.438 0.000 0.789 123 G HN 0.366 nan 8.290 nan 0.000 0.487 124 T N 0.602 115.328 114.554 0.287 0.000 2.807 124 T HA 0.559 4.909 4.350 -0.000 0.000 0.279 124 T C -0.655 174.321 174.700 0.459 0.000 0.993 124 T CA -0.173 62.132 62.100 0.342 0.000 0.970 124 T CB 1.387 70.376 68.868 0.202 0.000 0.950 124 T HN 0.529 nan 8.240 nan 0.000 0.441 125 I N 4.029 124.862 120.570 0.438 0.000 2.339 125 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 125 I C -0.612 175.680 176.117 0.292 0.000 0.994 125 I CA -0.580 60.916 61.300 0.327 0.000 1.191 125 I CB 0.734 38.914 38.000 0.299 0.000 1.343 125 I HN 0.712 nan 8.210 nan 0.000 0.458 126 E N 6.557 126.888 120.200 0.218 0.000 2.312 126 E HA 0.480 4.830 4.350 -0.000 0.000 0.267 126 E C -1.449 175.227 176.600 0.126 0.000 0.894 126 E CA -0.982 55.529 56.400 0.185 0.000 0.773 126 E CB 2.414 32.198 29.700 0.140 0.000 1.241 126 E HN 0.471 nan 8.360 nan 0.000 0.432 127 L N 1.730 123.027 121.223 0.124 0.000 2.276 127 L HA 0.764 5.103 4.340 -0.000 0.000 0.286 127 L C 0.093 176.986 176.870 0.038 0.000 1.061 127 L CA 0.844 55.725 54.840 0.069 0.000 0.807 127 L CB 0.633 42.758 42.059 0.110 0.000 1.177 127 L HN 0.844 nan 8.230 nan 0.000 0.429 128 G N 2.083 110.883 108.800 -0.001 0.000 2.337 128 G HA2 0.404 4.363 3.960 -0.000 0.000 0.298 128 G HA3 0.404 4.363 3.960 -0.000 0.000 0.298 128 G C -1.807 173.082 174.900 -0.019 0.000 1.335 128 G CA -0.049 45.050 45.100 -0.002 0.000 0.875 128 G HN 0.797 nan 8.290 nan 0.000 0.579 129 S N 0.000 115.693 115.700 -0.011 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 129 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517