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 3gvf_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFSNVPAGKD LPQDFNVIIE IPAQSEPVKY EADKALGLLV VDRFIGTGMR DATA SEQUENCE YPVNYGFIPQ TLSGDGDPVD VLVITPFPLL AGSVVRARAL GMLKMTDESG DATA SEQUENCE VDAKLVAVPH DKVCPMTANL KSIDDVPAYL KDQIKHFFEQ YKALEKGKWV DATA SEQUENCE KVEGWDGIDA AHKEITDGVA NFKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.504 174.600 -0.160 0.000 1.055 2 S CA 0.000 58.032 58.200 -0.280 0.000 1.107 2 S CB 0.000 62.822 63.200 -0.630 0.000 0.593 3 F N 3.763 123.745 119.950 0.054 0.000 2.234 3 F HA 0.023 4.549 4.527 -0.002 0.000 0.299 3 F C 2.785 178.634 175.800 0.082 0.000 1.087 3 F CA 1.351 59.399 58.000 0.080 0.000 1.340 3 F CB -0.857 38.240 39.000 0.162 0.000 1.031 3 F HN 0.432 nan 8.300 nan 0.000 0.500 4 S N 0.856 116.694 115.700 0.230 0.000 2.419 4 S HA -0.181 4.288 4.470 -0.002 0.000 0.233 4 S C 1.474 176.149 174.600 0.125 0.000 1.016 4 S CA 1.244 59.551 58.200 0.180 0.000 0.974 4 S CB -0.866 62.423 63.200 0.148 0.000 0.786 4 S HN 0.544 nan 8.310 nan 0.000 0.492 5 N N 0.915 119.667 118.700 0.086 0.000 2.230 5 N HA 0.117 4.856 4.740 -0.002 0.000 0.202 5 N C -0.286 175.246 175.510 0.037 0.000 1.119 5 N CA -0.228 52.855 53.050 0.056 0.000 0.851 5 N CB -0.341 38.166 38.487 0.034 0.000 0.990 5 N HN 0.291 nan 8.380 nan 0.000 0.497 6 V N 2.484 122.426 119.914 0.047 0.000 2.479 6 V HA 0.212 4.330 4.120 -0.002 0.000 0.281 6 V C -1.974 174.115 176.094 -0.008 0.000 1.031 6 V CA -1.145 61.166 62.300 0.019 0.000 1.038 6 V CB 0.510 32.350 31.823 0.028 0.000 0.981 6 V HN 0.123 nan 8.190 nan 0.000 0.478 7 P HA 0.134 nan 4.420 nan 0.000 0.269 7 P C 0.594 177.874 177.300 -0.034 0.000 1.209 7 P CA -0.044 63.044 63.100 -0.020 0.000 0.776 7 P CB 0.767 32.462 31.700 -0.009 0.000 0.876 8 A N 2.409 125.201 122.820 -0.047 0.000 1.978 8 A HA 0.239 4.557 4.320 -0.002 0.000 0.220 8 A C 1.086 178.690 177.584 0.034 0.000 1.170 8 A CA 1.962 53.978 52.037 -0.036 0.000 0.636 8 A CB -1.094 17.870 19.000 -0.059 0.000 0.810 8 A HN 0.703 nan 8.150 nan 0.000 0.448 9 G N -2.926 105.893 108.800 0.030 0.000 2.387 9 G HA2 0.405 4.364 3.960 -0.002 0.000 0.294 9 G HA3 0.405 4.364 3.960 -0.002 0.000 0.294 9 G C -0.071 174.843 174.900 0.024 0.000 1.509 9 G CA -0.098 45.034 45.100 0.053 0.000 0.806 9 G HN -0.007 nan 8.290 nan 0.000 0.546 10 K N -0.935 119.473 120.400 0.013 0.000 2.167 10 K HA 0.086 4.404 4.320 -0.002 0.000 0.203 10 K C -0.108 176.498 176.600 0.010 0.000 1.052 10 K CA 1.049 57.337 56.287 0.001 0.000 0.956 10 K CB 0.302 32.792 32.500 -0.017 0.000 0.735 10 K HN 0.327 nan 8.250 nan 0.000 0.451 11 D N 0.300 120.714 120.400 0.022 0.000 2.411 11 D HA 0.168 4.806 4.640 -0.002 0.000 0.239 11 D C -1.152 175.162 176.300 0.023 0.000 1.307 11 D CA -0.230 53.780 54.000 0.017 0.000 0.930 11 D CB 0.280 41.087 40.800 0.012 0.000 1.395 11 D HN -0.099 nan 8.370 nan 0.000 0.536 12 L N 2.931 124.166 121.223 0.021 0.000 2.436 12 L HA 0.389 4.727 4.340 -0.002 0.000 0.265 12 L C -0.837 176.008 176.870 -0.042 0.000 1.168 12 L CA -1.104 53.746 54.840 0.018 0.000 0.815 12 L CB 0.795 42.863 42.059 0.016 0.000 1.109 12 L HN 0.251 nan 8.230 nan 0.000 0.462 13 P HA -0.057 nan 4.420 nan 0.000 0.255 13 P C 0.594 177.888 177.300 -0.010 0.000 1.248 13 P CA 0.294 63.349 63.100 -0.074 0.000 0.807 13 P CB 0.344 31.973 31.700 -0.118 0.000 1.150 14 Q N 0.223 119.946 119.800 -0.128 0.000 2.331 14 Q HA -0.029 4.310 4.340 -0.002 0.000 0.203 14 Q C -0.228 175.885 176.000 0.189 0.000 0.944 14 Q CA 1.080 56.889 55.803 0.010 0.000 0.892 14 Q CB -0.352 28.318 28.738 -0.112 0.000 0.983 14 Q HN 0.096 nan 8.270 nan 0.000 0.482 15 D N 0.623 121.103 120.400 0.133 0.000 2.446 15 D HA 0.338 4.977 4.640 -0.002 0.000 0.251 15 D C -1.260 175.092 176.300 0.087 0.000 1.137 15 D CA -0.707 53.314 54.000 0.034 0.000 0.890 15 D CB 0.043 40.866 40.800 0.038 0.000 1.071 15 D HN 0.139 nan 8.370 nan 0.000 0.528 16 F N 0.819 120.774 119.950 0.009 0.000 2.640 16 F HA 0.634 5.160 4.527 -0.001 0.000 0.324 16 F C -0.403 175.377 175.800 -0.034 0.000 1.077 16 F CA -1.191 56.798 58.000 -0.018 0.000 0.965 16 F CB 0.990 39.980 39.000 -0.018 0.000 1.351 16 F HN -0.116 nan 8.300 nan 0.000 0.487 17 N N 0.544 119.333 118.700 0.148 0.000 2.405 17 N HA 0.606 5.344 4.740 -0.002 0.000 0.299 17 N C -1.445 174.092 175.510 0.045 0.000 1.075 17 N CA -0.526 52.532 53.050 0.014 0.000 0.884 17 N CB 2.366 40.834 38.487 -0.033 0.000 1.194 17 N HN 0.510 nan 8.380 nan 0.000 0.491 18 V N 2.446 122.328 119.914 -0.053 0.000 2.487 18 V HA 0.452 4.571 4.120 -0.002 0.000 0.298 18 V C 0.210 176.144 176.094 -0.268 0.000 1.028 18 V CA -0.745 61.470 62.300 -0.142 0.000 0.860 18 V CB 1.641 33.437 31.823 -0.045 0.000 0.991 18 V HN 0.499 nan 8.190 nan 0.000 0.427 19 I N 5.529 125.777 120.570 -0.536 0.000 2.325 19 I HA 0.299 4.468 4.170 -0.002 0.000 0.291 19 I C -0.223 175.646 176.117 -0.415 0.000 1.019 19 I CA -0.364 60.621 61.300 -0.525 0.000 1.302 19 I CB 0.997 38.495 38.000 -0.837 0.000 1.401 19 I HN 0.358 nan 8.210 nan 0.000 0.485 20 I N 6.892 127.336 120.570 -0.211 0.000 2.416 20 I HA 0.093 4.262 4.170 -0.002 0.000 0.288 20 I C 1.113 177.173 176.117 -0.094 0.000 1.051 20 I CA 0.434 61.656 61.300 -0.130 0.000 1.375 20 I CB 0.812 38.766 38.000 -0.076 0.000 1.407 20 I HN 0.736 nan 8.210 nan 0.000 0.516 21 E N 5.302 125.473 120.200 -0.049 0.000 2.244 21 E HA 0.287 4.636 4.350 -0.002 0.000 0.196 21 E C -0.118 176.490 176.600 0.012 0.000 0.939 21 E CA 0.541 56.946 56.400 0.010 0.000 0.884 21 E CB 0.745 30.500 29.700 0.092 0.000 0.850 21 E HN 0.475 nan 8.360 nan 0.000 0.481 22 I N 2.342 122.903 120.570 -0.014 0.000 2.476 22 I HA 0.275 4.444 4.170 -0.002 0.000 0.281 22 I C -2.664 173.417 176.117 -0.059 0.000 1.040 22 I CA -2.547 58.716 61.300 -0.061 0.000 1.094 22 I CB 2.030 39.860 38.000 -0.283 0.000 1.219 22 I HN -0.247 nan 8.210 nan 0.000 0.450 23 P HA 0.096 nan 4.420 nan 0.000 0.271 23 P C -0.183 177.124 177.300 0.012 0.000 1.218 23 P CA -0.255 62.842 63.100 -0.004 0.000 0.780 23 P CB 0.654 32.355 31.700 0.002 0.000 0.901 24 A N 3.362 126.195 122.820 0.023 0.000 2.584 24 A HA -0.042 4.277 4.320 -0.002 0.000 0.239 24 A C 0.845 178.447 177.584 0.030 0.000 1.043 24 A CA 0.414 52.465 52.037 0.025 0.000 0.756 24 A CB -0.649 18.365 19.000 0.023 0.000 0.963 24 A HN 0.666 nan 8.150 nan 0.000 0.511 25 Q N -0.426 119.387 119.800 0.023 0.000 2.406 25 Q HA -0.192 4.146 4.340 -0.002 0.000 0.236 25 Q C 0.607 176.638 176.000 0.052 0.000 0.799 25 Q CA 1.324 57.147 55.803 0.033 0.000 1.286 25 Q CB -2.833 25.925 28.738 0.034 0.000 1.615 25 Q HN 1.361 nan 8.270 nan 0.000 0.621 26 S N -0.549 115.187 115.700 0.059 0.000 2.589 26 S HA 0.344 4.813 4.470 -0.002 0.000 0.265 26 S C 0.394 175.049 174.600 0.091 0.000 1.342 26 S CA -0.653 57.589 58.200 0.070 0.000 1.005 26 S CB 1.355 64.594 63.200 0.066 0.000 0.909 26 S HN 0.205 nan 8.310 nan 0.000 0.555 27 E N 2.004 122.262 120.200 0.096 0.000 2.437 27 E HA 0.083 4.432 4.350 -0.002 0.000 0.263 27 E C -1.966 174.702 176.600 0.113 0.000 1.030 27 E CA -1.307 55.157 56.400 0.107 0.000 0.934 27 E CB 0.117 29.885 29.700 0.112 0.000 0.943 27 E HN 0.499 nan 8.360 nan 0.000 0.444 28 P HA 0.054 nan 4.420 nan 0.000 0.230 28 P C -1.041 176.282 177.300 0.039 0.000 1.791 28 P CA 0.202 63.382 63.100 0.133 0.000 1.020 28 P CB -0.102 31.691 31.700 0.153 0.000 1.977 29 V N 2.688 122.571 119.914 -0.052 0.000 2.483 29 V HA 0.290 4.409 4.120 -0.002 0.000 0.297 29 V C 0.395 176.353 176.094 -0.227 0.000 1.027 29 V CA -0.768 61.308 62.300 -0.373 0.000 0.855 29 V CB 2.677 34.147 31.823 -0.588 0.000 0.995 29 V HN 0.118 nan 8.190 nan 0.000 0.424 30 K N 4.094 124.344 120.400 -0.250 0.000 2.262 30 K HA 0.414 4.732 4.320 -0.002 0.000 0.282 30 K C -1.377 175.073 176.600 -0.250 0.000 1.066 30 K CA -0.175 56.063 56.287 -0.082 0.000 0.901 30 K CB 0.644 33.174 32.500 0.050 0.000 1.089 30 K HN 0.606 nan 8.250 nan 0.000 0.476 31 Y N 1.458 121.739 120.300 -0.030 0.000 2.419 31 Y HA 0.286 4.835 4.550 -0.002 0.000 0.328 31 Y C 0.487 176.389 175.900 0.003 0.000 1.162 31 Y CA -0.446 57.643 58.100 -0.019 0.000 1.174 31 Y CB 1.595 40.042 38.460 -0.021 0.000 1.228 31 Y HN 0.425 nan 8.280 nan 0.000 0.473 32 E N 1.022 121.306 120.200 0.141 0.000 2.272 32 E HA 0.607 4.955 4.350 -0.002 0.000 0.269 32 E C -1.242 175.363 176.600 0.009 0.000 0.877 32 E CA -1.159 55.268 56.400 0.044 0.000 0.755 32 E CB 2.092 31.792 29.700 -0.001 0.000 1.192 32 E HN 0.712 nan 8.360 nan 0.000 0.422 33 A N 2.755 125.509 122.820 -0.109 0.000 2.450 33 A HA 0.100 4.419 4.320 -0.002 0.000 0.255 33 A C -0.216 177.324 177.584 -0.074 0.000 1.096 33 A CA -0.050 51.871 52.037 -0.194 0.000 0.778 33 A CB 0.289 18.957 19.000 -0.554 0.000 1.031 33 A HN 0.549 nan 8.150 nan 0.000 0.494 34 D N 2.406 122.881 120.400 0.124 0.000 2.392 34 D HA 0.161 4.799 4.640 -0.002 0.000 0.228 34 D C 1.065 177.513 176.300 0.246 0.000 1.074 34 D CA -0.408 53.670 54.000 0.130 0.000 0.838 34 D CB 1.103 41.974 40.800 0.118 0.000 1.067 34 D HN 0.651 nan 8.370 nan 0.000 0.511 35 K N 2.637 123.154 120.400 0.194 0.000 2.211 35 K HA -0.028 4.290 4.320 -0.002 0.000 0.203 35 K C 1.480 178.174 176.600 0.157 0.000 1.050 35 K CA 0.830 57.260 56.287 0.239 0.000 0.945 35 K CB 0.090 32.712 32.500 0.202 0.000 0.732 35 K HN 0.188 nan 8.250 nan 0.000 0.451 36 A N 1.564 124.452 122.820 0.113 0.000 1.968 36 A HA 0.049 4.368 4.320 -0.002 0.000 0.217 36 A C 2.047 179.674 177.584 0.073 0.000 1.169 36 A CA 0.859 52.944 52.037 0.080 0.000 0.638 36 A CB -0.344 18.691 19.000 0.059 0.000 0.812 36 A HN 0.300 nan 8.150 nan 0.000 0.446 37 L N -2.173 119.106 121.223 0.093 0.000 2.463 37 L HA 0.257 4.595 4.340 -0.002 0.000 0.219 37 L C 1.712 178.618 176.870 0.061 0.000 1.088 37 L CA 0.555 55.441 54.840 0.077 0.000 0.849 37 L CB -0.191 41.922 42.059 0.089 0.000 1.012 37 L HN 0.518 nan 8.230 nan 0.000 0.468 38 G N 1.223 110.078 108.800 0.092 0.000 2.153 38 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.252 38 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.252 38 G C -0.071 174.771 174.900 -0.097 0.000 0.994 38 G CA 0.282 45.336 45.100 -0.076 0.000 0.698 38 G HN 0.229 nan 8.290 nan 0.000 0.521 39 L N -0.936 120.426 121.223 0.231 0.000 2.376 39 L HA 0.641 4.979 4.340 -0.002 0.000 0.258 39 L C 0.621 177.743 176.870 0.420 0.000 1.013 39 L CA -1.379 53.629 54.840 0.281 0.000 0.822 39 L CB 1.776 43.921 42.059 0.143 0.000 1.388 39 L HN -0.032 nan 8.230 nan 0.000 0.413 40 L N 1.779 123.200 121.223 0.331 0.000 2.380 40 L HA 0.385 4.724 4.340 -0.002 0.000 0.273 40 L C -0.540 176.477 176.870 0.245 0.000 1.138 40 L CA -0.417 54.569 54.840 0.244 0.000 0.832 40 L CB 1.225 43.376 42.059 0.153 0.000 1.124 40 L HN 0.230 nan 8.230 nan 0.000 0.454 41 V N 3.537 123.585 119.914 0.224 0.000 2.555 41 V HA 0.263 4.382 4.120 -0.002 0.000 0.302 41 V C 0.087 176.252 176.094 0.119 0.000 1.038 41 V CA -0.820 61.578 62.300 0.165 0.000 0.887 41 V CB 2.179 34.060 31.823 0.097 0.000 0.991 41 V HN 0.388 nan 8.190 nan 0.000 0.434 42 V N 3.524 123.449 119.914 0.019 0.000 2.421 42 V HA 0.041 4.159 4.120 -0.002 0.000 0.271 42 V C 0.979 176.988 176.094 -0.142 0.000 1.031 42 V CA 0.420 62.571 62.300 -0.249 0.000 1.032 42 V CB 0.652 32.354 31.823 -0.202 0.000 1.009 42 V HN 1.072 nan 8.190 nan 0.000 0.477 43 D N 4.189 124.487 120.400 -0.171 0.000 2.144 43 D HA 0.063 4.701 4.640 -0.002 0.000 0.207 43 D C 0.911 177.178 176.300 -0.054 0.000 0.970 43 D CA 0.853 54.811 54.000 -0.069 0.000 0.853 43 D CB 0.439 41.220 40.800 -0.032 0.000 1.007 43 D HN 0.725 nan 8.370 nan 0.000 0.469 44 R N -1.763 118.677 120.500 -0.101 0.000 2.690 44 R HA 0.256 4.595 4.340 -0.002 0.000 0.269 44 R C -1.480 174.763 176.300 -0.096 0.000 1.037 44 R CA -0.790 55.299 56.100 -0.017 0.000 0.877 44 R CB -0.085 30.230 30.300 0.024 0.000 1.255 44 R HN -0.114 nan 8.270 nan 0.000 0.467 45 F N 2.000 121.924 119.950 -0.044 0.000 2.445 45 F HA 0.353 4.879 4.527 -0.002 0.000 0.359 45 F C 0.906 176.706 175.800 0.001 0.000 1.101 45 F CA -0.518 57.471 58.000 -0.018 0.000 1.177 45 F CB 0.879 39.871 39.000 -0.015 0.000 1.110 45 F HN 0.231 nan 8.300 nan 0.000 0.522 46 I N 3.847 124.496 120.570 0.132 0.000 2.662 46 I HA -0.039 4.129 4.170 -0.002 0.000 0.285 46 I C 1.620 177.787 176.117 0.084 0.000 1.161 46 I CA 0.371 61.731 61.300 0.099 0.000 1.415 46 I CB 0.513 38.600 38.000 0.146 0.000 1.385 46 I HN 0.885 nan 8.210 nan 0.000 0.552 47 G N 3.992 112.804 108.800 0.021 0.000 2.442 47 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.219 47 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.219 47 G C 1.511 176.416 174.900 0.009 0.000 1.141 47 G CA 1.278 46.383 45.100 0.010 0.000 0.763 47 G HN 0.696 nan 8.290 nan 0.000 0.554 48 T N -2.219 112.328 114.554 -0.011 0.000 3.085 48 T HA 0.322 4.670 4.350 -0.002 0.000 0.263 48 T C 2.026 176.749 174.700 0.039 0.000 1.127 48 T CA 0.980 63.078 62.100 -0.002 0.000 1.103 48 T CB -0.115 68.730 68.868 -0.039 0.000 0.921 48 T HN 1.370 nan 8.240 nan 0.000 0.510 49 G N 1.456 110.298 108.800 0.070 0.000 2.155 49 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.257 49 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.257 49 G C 0.049 175.018 174.900 0.115 0.000 0.983 49 G CA 0.400 45.559 45.100 0.099 0.000 0.676 49 G HN 0.591 nan 8.290 nan 0.000 0.528 50 M N 0.062 119.736 119.600 0.123 0.000 2.242 50 M HA 0.416 4.895 4.480 -0.002 0.000 0.344 50 M C 1.027 177.489 176.300 0.270 0.000 1.140 50 M CA 0.163 55.572 55.300 0.181 0.000 1.160 50 M CB 0.697 33.388 32.600 0.152 0.000 1.491 50 M HN 0.172 nan 8.290 nan 0.000 0.459 51 R N 1.241 121.855 120.500 0.192 0.000 2.604 51 R HA 0.385 4.724 4.340 -0.002 0.000 0.287 51 R C -1.370 174.740 176.300 -0.317 0.000 0.970 51 R CA -0.828 55.315 56.100 0.072 0.000 0.946 51 R CB 1.089 31.423 30.300 0.056 0.000 1.127 51 R HN 0.518 nan 8.270 nan 0.000 0.473 52 Y N 2.665 122.628 120.300 -0.562 0.000 2.632 52 Y HA -0.005 4.543 4.550 -0.002 0.000 0.329 52 Y C -1.107 174.468 175.900 -0.542 0.000 1.174 52 Y CA -1.070 56.443 58.100 -0.978 0.000 1.469 52 Y CB 0.484 38.597 38.460 -0.578 0.000 1.242 52 Y HN 0.481 nan 8.280 nan 0.000 0.540 53 P HA -0.056 nan 4.420 nan 0.000 0.231 53 P C -0.323 176.939 177.300 -0.063 0.000 1.168 53 P CA 0.856 63.854 63.100 -0.170 0.000 0.779 53 P CB 0.255 31.876 31.700 -0.131 0.000 0.844 54 V N -4.378 115.516 119.914 -0.035 0.000 3.160 54 V HA 0.521 4.640 4.120 -0.002 0.000 0.310 54 V C -0.459 175.677 176.094 0.070 0.000 1.181 54 V CA -1.467 60.852 62.300 0.031 0.000 1.047 54 V CB 1.440 33.297 31.823 0.057 0.000 1.068 54 V HN -0.213 nan 8.190 nan 0.000 0.441 55 N N 0.995 119.734 118.700 0.065 0.000 2.479 55 N HA 0.251 4.990 4.740 -0.002 0.000 0.257 55 N C -1.368 174.219 175.510 0.129 0.000 1.232 55 N CA 0.289 53.376 53.050 0.061 0.000 0.920 55 N CB 0.911 39.417 38.487 0.032 0.000 1.105 55 N HN 0.895 nan 8.380 nan 0.000 0.444 56 Y N -0.415 119.830 120.300 -0.092 0.000 2.442 56 Y HA 0.588 5.136 4.550 -0.002 0.000 0.344 56 Y C 0.077 175.941 175.900 -0.060 0.000 0.976 56 Y CA -0.396 57.658 58.100 -0.078 0.000 1.040 56 Y CB 1.386 39.679 38.460 -0.278 0.000 1.228 56 Y HN 0.638 nan 8.280 nan 0.000 0.451 57 G N 3.454 111.923 108.800 -0.551 0.000 2.588 57 G HA2 0.500 4.459 3.960 -0.002 0.000 0.281 57 G HA3 0.500 4.459 3.960 -0.002 0.000 0.281 57 G C -1.849 172.877 174.900 -0.291 0.000 1.223 57 G CA -0.291 44.597 45.100 -0.353 0.000 0.871 57 G HN 0.900 nan 8.290 nan 0.000 0.492 58 F N -1.458 118.319 119.950 -0.289 0.000 2.686 58 F HA 0.791 5.317 4.527 -0.002 0.000 0.311 58 F C -1.160 174.561 175.800 -0.131 0.000 1.128 58 F CA -1.571 56.297 58.000 -0.221 0.000 0.946 58 F CB 1.237 40.113 39.000 -0.207 0.000 1.336 58 F HN 0.406 nan 8.300 nan 0.000 0.457 59 I N 3.966 124.516 120.570 -0.034 0.000 2.312 59 I HA 0.319 4.488 4.170 -0.002 0.000 0.291 59 I C -2.161 173.965 176.117 0.015 0.000 1.031 59 I CA -2.014 59.233 61.300 -0.089 0.000 1.293 59 I CB 1.153 39.105 38.000 -0.081 0.000 1.403 59 I HN 0.328 nan 8.210 nan 0.000 0.484 60 P HA -0.003 nan 4.420 nan 0.000 0.272 60 P C -0.606 176.569 177.300 -0.207 0.000 1.230 60 P CA 0.074 63.179 63.100 0.008 0.000 0.788 60 P CB 0.543 32.223 31.700 -0.033 0.000 0.949 61 Q N -2.875 116.615 119.800 -0.516 0.000 2.494 61 Q HA -0.142 4.197 4.340 -0.002 0.000 0.272 61 Q C 0.111 175.557 176.000 -0.924 0.000 1.145 61 Q CA 1.383 56.425 55.803 -1.267 0.000 0.943 61 Q CB -3.222 25.141 28.738 -0.625 0.000 1.338 61 Q HN 0.811 nan 8.270 nan 0.000 0.492 62 T N -2.542 111.723 114.554 -0.481 0.000 2.916 62 T HA 0.779 5.127 4.350 -0.002 0.000 0.292 62 T C -0.664 174.095 174.700 0.098 0.000 1.055 62 T CA -1.097 60.942 62.100 -0.100 0.000 1.009 62 T CB 2.449 71.285 68.868 -0.054 0.000 1.118 62 T HN 0.162 nan 8.240 nan 0.000 0.497 63 L N 1.844 123.164 121.223 0.163 0.000 2.491 63 L HA 0.677 5.016 4.340 -0.002 0.000 0.267 63 L C -0.047 176.867 176.870 0.073 0.000 0.971 63 L CA -0.172 54.758 54.840 0.150 0.000 0.857 63 L CB 1.688 43.868 42.059 0.201 0.000 1.226 63 L HN 0.980 nan 8.230 nan 0.000 0.408 64 S N 2.392 118.115 115.700 0.039 0.000 2.686 64 S HA 0.525 4.993 4.470 -0.002 0.000 0.270 64 S C 1.431 176.038 174.600 0.013 0.000 1.194 64 S CA 0.196 58.406 58.200 0.016 0.000 0.990 64 S CB 1.145 64.346 63.200 0.001 0.000 1.029 64 S HN 0.903 nan 8.310 nan 0.000 0.560 65 G N 0.693 109.495 108.800 0.003 0.000 2.470 65 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.220 65 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.220 65 G C 0.819 175.717 174.900 -0.004 0.000 1.121 65 G CA 1.039 46.140 45.100 0.001 0.000 0.766 65 G HN 0.858 nan 8.290 nan 0.000 0.553 66 D N -0.758 119.637 120.400 -0.008 0.000 2.340 66 D HA 0.200 4.839 4.640 -0.002 0.000 0.220 66 D C 1.692 177.985 176.300 -0.011 0.000 1.039 66 D CA 0.638 54.629 54.000 -0.015 0.000 0.866 66 D CB -0.455 40.331 40.800 -0.024 0.000 0.913 66 D HN 0.455 nan 8.370 nan 0.000 0.523 67 G N -0.220 108.578 108.800 -0.003 0.000 2.175 67 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.244 67 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.244 67 G C -0.240 174.660 174.900 -0.001 0.000 0.982 67 G CA 0.217 45.317 45.100 0.000 0.000 0.641 67 G HN 0.450 nan 8.290 nan 0.000 0.527 68 D N 0.616 121.011 120.400 -0.008 0.000 2.340 68 D HA 0.584 5.222 4.640 -0.002 0.000 0.243 68 D C -2.336 173.953 176.300 -0.018 0.000 0.988 68 D CA -1.552 52.428 54.000 -0.032 0.000 0.959 68 D CB 1.533 42.304 40.800 -0.049 0.000 1.226 68 D HN 0.007 nan 8.370 nan 0.000 0.509 69 P HA 0.008 nan 4.420 nan 0.000 0.269 69 P C -0.286 177.021 177.300 0.012 0.000 1.217 69 P CA -0.340 62.758 63.100 -0.002 0.000 0.783 69 P CB 0.474 32.176 31.700 0.004 0.000 0.898 70 V N 2.952 122.877 119.914 0.018 0.000 2.540 70 V HA -0.041 4.078 4.120 -0.002 0.000 0.297 70 V C 0.518 176.611 176.094 -0.003 0.000 1.024 70 V CA 0.724 63.016 62.300 -0.014 0.000 1.105 70 V CB -0.556 31.228 31.823 -0.065 0.000 0.938 70 V HN 0.495 nan 8.190 nan 0.000 0.482 71 D N 3.898 124.288 120.400 -0.017 0.000 2.264 71 D HA 0.557 5.195 4.640 -0.002 0.000 0.249 71 D C -0.382 175.876 176.300 -0.071 0.000 1.070 71 D CA -0.072 53.889 54.000 -0.064 0.000 0.912 71 D CB 2.084 42.910 40.800 0.043 0.000 1.193 71 D HN 0.293 nan 8.370 nan 0.000 0.427 72 V N 1.934 121.757 119.914 -0.152 0.000 2.733 72 V HA 0.294 4.413 4.120 -0.002 0.000 0.306 72 V C -0.212 175.897 176.094 0.025 0.000 1.084 72 V CA -0.852 61.432 62.300 -0.025 0.000 0.905 72 V CB 1.947 33.781 31.823 0.017 0.000 1.010 72 V HN 0.328 nan 8.190 nan 0.000 0.424 73 L N 4.476 125.804 121.223 0.174 0.000 2.265 73 L HA 0.620 4.959 4.340 -0.002 0.000 0.288 73 L C -0.527 176.430 176.870 0.146 0.000 1.058 73 L CA -0.542 54.439 54.840 0.235 0.000 0.809 73 L CB 1.572 43.817 42.059 0.309 0.000 1.179 73 L HN 0.410 nan 8.230 nan 0.000 0.429 74 V N 5.105 125.082 119.914 0.106 0.000 2.378 74 V HA 0.382 4.501 4.120 -0.002 0.000 0.288 74 V C 0.237 176.360 176.094 0.048 0.000 1.016 74 V CA -0.464 61.875 62.300 0.065 0.000 0.840 74 V CB 1.619 33.462 31.823 0.033 0.000 0.994 74 V HN 0.512 nan 8.190 nan 0.000 0.431 75 I N 5.510 126.099 120.570 0.032 0.000 2.416 75 I HA 0.478 4.647 4.170 -0.002 0.000 0.288 75 I C 0.575 176.691 176.117 -0.002 0.000 1.051 75 I CA 0.381 61.686 61.300 0.009 0.000 1.375 75 I CB 1.262 39.255 38.000 -0.012 0.000 1.407 75 I HN 0.805 nan 8.210 nan 0.000 0.516 76 T N 2.717 117.268 114.554 -0.005 0.000 2.883 76 T HA 0.441 4.790 4.350 -0.002 0.000 0.301 76 T C -1.995 172.678 174.700 -0.046 0.000 1.158 76 T CA -1.359 60.738 62.100 -0.005 0.000 1.007 76 T CB 1.886 70.771 68.868 0.029 0.000 1.186 76 T HN 0.300 nan 8.240 nan 0.000 0.499 77 P HA 0.222 nan 4.420 nan 0.000 0.221 77 P C -0.467 176.505 177.300 -0.547 0.000 1.150 77 P CA 0.599 63.531 63.100 -0.280 0.000 0.800 77 P CB -0.043 31.500 31.700 -0.261 0.000 0.787 78 F N -0.589 119.364 119.950 0.005 0.000 2.576 78 F HA 0.451 4.977 4.527 -0.002 0.000 0.313 78 F C -2.331 173.470 175.800 0.001 0.000 1.078 78 F CA -2.945 55.058 58.000 0.004 0.000 0.921 78 F CB 1.010 40.011 39.000 0.001 0.000 1.232 78 F HN -0.374 nan 8.300 nan 0.000 0.459 79 P HA 0.174 nan 4.420 nan 0.000 0.269 79 P C -0.702 176.649 177.300 0.085 0.000 1.209 79 P CA -0.024 63.137 63.100 0.101 0.000 0.776 79 P CB 0.543 32.291 31.700 0.079 0.000 0.876 80 L N 2.173 123.423 121.223 0.046 0.000 2.379 80 L HA 0.278 4.617 4.340 -0.002 0.000 0.269 80 L C 0.360 177.230 176.870 0.001 0.000 1.084 80 L CA -1.222 53.631 54.840 0.022 0.000 0.802 80 L CB 0.379 42.443 42.059 0.007 0.000 1.175 80 L HN 0.182 nan 8.230 nan 0.000 0.448 81 L N 2.143 123.361 121.223 -0.009 0.000 2.455 81 L HA 0.151 4.490 4.340 -0.002 0.000 0.272 81 L C 0.571 177.421 176.870 -0.034 0.000 1.174 81 L CA 0.288 55.114 54.840 -0.023 0.000 0.869 81 L CB 0.564 42.610 42.059 -0.021 0.000 1.130 81 L HN 0.692 nan 8.230 nan 0.000 0.474 82 A N 3.395 126.179 122.820 -0.059 0.000 2.520 82 A HA 0.455 4.774 4.320 -0.002 0.000 0.245 82 A C 1.296 178.859 177.584 -0.034 0.000 1.072 82 A CA 0.478 52.466 52.037 -0.081 0.000 0.761 82 A CB -0.424 18.466 19.000 -0.182 0.000 1.004 82 A HN 1.483 nan 8.150 nan 0.000 0.499 83 G N 1.463 110.264 108.800 0.002 0.000 2.176 83 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.253 83 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.253 83 G C 0.625 175.605 174.900 0.132 0.000 0.979 83 G CA 0.946 46.127 45.100 0.135 0.000 0.641 83 G HN 2.140 nan 8.290 nan 0.000 0.530 84 S N -0.880 114.840 115.700 0.033 0.000 2.632 84 S HA 0.752 5.221 4.470 -0.002 0.000 0.267 84 S C 0.048 174.638 174.600 -0.017 0.000 1.276 84 S CA -0.114 58.094 58.200 0.013 0.000 0.998 84 S CB 2.503 65.697 63.200 -0.010 0.000 0.953 84 S HN 1.082 nan 8.310 nan 0.000 0.547 85 V N 1.321 121.220 119.914 -0.026 0.000 2.495 85 V HA 0.688 4.807 4.120 -0.002 0.000 0.298 85 V C -0.385 175.672 176.094 -0.062 0.000 1.031 85 V CA -0.784 61.481 62.300 -0.059 0.000 0.871 85 V CB 1.410 33.205 31.823 -0.045 0.000 0.988 85 V HN 0.812 nan 8.190 nan 0.000 0.432 86 V N 5.595 125.461 119.914 -0.079 0.000 2.588 86 V HA 0.563 4.682 4.120 -0.002 0.000 0.304 86 V C 0.044 176.076 176.094 -0.103 0.000 1.042 86 V CA -0.825 61.430 62.300 -0.076 0.000 0.877 86 V CB 1.809 33.596 31.823 -0.061 0.000 0.996 86 V HN 0.958 nan 8.190 nan 0.000 0.425 87 R N 4.733 125.169 120.500 -0.107 0.000 2.347 87 R HA 0.670 5.009 4.340 -0.002 0.000 0.304 87 R C -0.288 175.902 176.300 -0.183 0.000 1.072 87 R CA 0.610 56.625 56.100 -0.142 0.000 0.980 87 R CB 0.816 31.040 30.300 -0.127 0.000 0.986 87 R HN 0.945 nan 8.270 nan 0.000 0.448 88 A N 4.541 127.116 122.820 -0.408 0.000 2.532 88 A HA 0.700 5.019 4.320 -0.002 0.000 0.290 88 A C -1.245 175.788 177.584 -0.919 0.000 1.143 88 A CA -1.048 50.649 52.037 -0.566 0.000 0.728 88 A CB 1.465 20.151 19.000 -0.523 0.000 1.317 88 A HN 0.901 nan 8.150 nan 0.000 0.414 89 R N -0.031 120.141 120.500 -0.546 0.000 2.771 89 R HA 0.816 5.155 4.340 -0.002 0.000 0.274 89 R C -0.490 175.869 176.300 0.098 0.000 0.987 89 R CA -0.377 55.576 56.100 -0.244 0.000 0.908 89 R CB 1.896 32.133 30.300 -0.105 0.000 1.213 89 R HN 1.092 nan 8.270 nan 0.000 0.468 90 A N 2.366 125.401 122.820 0.358 0.000 2.316 90 A HA 0.453 4.772 4.320 -0.002 0.000 0.284 90 A C 0.484 178.119 177.584 0.084 0.000 1.115 90 A CA -0.857 51.348 52.037 0.280 0.000 0.812 90 A CB 0.446 19.572 19.000 0.209 0.000 1.064 90 A HN 0.829 nan 8.150 nan 0.000 0.489 91 L N 1.287 122.541 121.223 0.053 0.000 2.537 91 L HA 0.426 4.765 4.340 -0.002 0.000 0.224 91 L C 1.207 178.067 176.870 -0.017 0.000 1.065 91 L CA 0.746 55.583 54.840 -0.004 0.000 0.860 91 L CB 0.128 42.177 42.059 -0.016 0.000 1.086 91 L HN 0.959 nan 8.230 nan 0.000 0.482 92 G N 0.429 109.238 108.800 0.016 0.000 2.367 92 G HA2 0.346 4.304 3.960 -0.002 0.000 0.272 92 G HA3 0.346 4.304 3.960 -0.002 0.000 0.272 92 G C -1.588 173.373 174.900 0.102 0.000 1.271 92 G CA -0.226 44.899 45.100 0.042 0.000 0.893 92 G HN -0.042 nan 8.290 nan 0.000 0.485 93 M N -1.334 118.374 119.600 0.181 0.000 2.534 93 M HA 0.796 5.275 4.480 -0.002 0.000 0.280 93 M C -2.073 174.339 176.300 0.187 0.000 1.217 93 M CA -0.968 54.427 55.300 0.159 0.000 0.893 93 M CB 2.282 34.908 32.600 0.043 0.000 1.730 93 M HN 0.854 nan 8.290 nan 0.000 0.483 94 L N 2.504 123.720 121.223 -0.013 0.000 2.272 94 L HA 0.577 4.916 4.340 -0.002 0.000 0.289 94 L C -0.952 175.751 176.870 -0.279 0.000 1.032 94 L CA 0.135 54.750 54.840 -0.375 0.000 0.810 94 L CB 1.188 42.886 42.059 -0.601 0.000 1.205 94 L HN 0.702 nan 8.230 nan 0.000 0.422 95 K N 7.380 127.625 120.400 -0.258 0.000 2.201 95 K HA 0.683 5.002 4.320 -0.002 0.000 0.278 95 K C -0.514 175.980 176.600 -0.177 0.000 1.027 95 K CA -0.270 55.917 56.287 -0.167 0.000 0.909 95 K CB 1.259 33.698 32.500 -0.102 0.000 1.062 95 K HN 0.745 nan 8.250 nan 0.000 0.465 96 M N -0.967 118.552 119.600 -0.135 0.000 2.813 96 M HA 0.485 4.964 4.480 -0.002 0.000 0.270 96 M C -1.094 175.178 176.300 -0.047 0.000 1.267 96 M CA -0.980 54.263 55.300 -0.095 0.000 0.822 96 M CB 2.144 34.665 32.600 -0.131 0.000 1.671 96 M HN 0.481 nan 8.290 nan 0.000 0.468 97 T N -1.125 113.435 114.554 0.010 0.000 2.876 97 T HA 0.820 5.169 4.350 -0.002 0.000 0.289 97 T C -1.293 173.349 174.700 -0.097 0.000 1.014 97 T CA -0.492 61.626 62.100 0.030 0.000 0.986 97 T CB 1.999 70.978 68.868 0.184 0.000 1.021 97 T HN 0.897 nan 8.240 nan 0.000 0.458 98 D N 0.382 120.539 120.400 -0.406 0.000 2.867 98 D HA 0.234 4.873 4.640 -0.002 0.000 0.308 98 D C 1.186 176.736 176.300 -1.249 0.000 1.202 98 D CA -0.652 52.775 54.000 -0.955 0.000 1.035 98 D CB 0.312 40.818 40.800 -0.489 0.000 1.427 98 D HN 0.519 nan 8.370 nan 0.000 0.570 99 E N 0.251 119.728 120.200 -1.206 0.000 2.153 99 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 99 E C 1.354 177.775 176.600 -0.298 0.000 0.988 99 E CA 2.021 57.997 56.400 -0.707 0.000 0.811 99 E CB -0.606 28.800 29.700 -0.490 0.000 0.746 99 E HN 0.398 nan 8.360 nan 0.000 0.466 100 S N -0.187 115.357 115.700 -0.260 0.000 2.522 100 S HA 0.320 4.789 4.470 -0.002 0.000 0.227 100 S C 1.094 175.638 174.600 -0.094 0.000 0.986 100 S CA 0.390 58.510 58.200 -0.132 0.000 0.929 100 S CB -0.021 63.117 63.200 -0.103 0.000 0.769 100 S HN 0.740 nan 8.310 nan 0.000 0.529 101 G N 0.201 108.929 108.800 -0.121 0.000 2.306 101 G HA2 0.018 3.976 3.960 -0.002 0.000 0.262 101 G HA3 0.018 3.976 3.960 -0.002 0.000 0.262 101 G C -0.818 174.050 174.900 -0.053 0.000 1.263 101 G CA -0.583 44.490 45.100 -0.045 0.000 1.088 101 G HN 0.608 nan 8.290 nan 0.000 0.489 102 V N 1.787 121.693 119.914 -0.014 0.000 2.617 102 V HA 0.415 4.534 4.120 -0.002 0.000 0.304 102 V C 0.210 176.278 176.094 -0.043 0.000 1.040 102 V CA 1.010 63.299 62.300 -0.018 0.000 1.149 102 V CB 1.255 33.075 31.823 -0.005 0.000 0.914 102 V HN 0.785 nan 8.190 nan 0.000 0.487 103 D N 2.758 123.122 120.400 -0.061 0.000 2.671 103 D HA 0.769 5.408 4.640 -0.002 0.000 0.232 103 D C -0.672 175.574 176.300 -0.089 0.000 1.114 103 D CA -0.159 53.799 54.000 -0.071 0.000 0.858 103 D CB 2.233 42.983 40.800 -0.084 0.000 1.544 103 D HN 0.732 nan 8.370 nan 0.000 0.471 104 A N 2.345 125.115 122.820 -0.083 0.000 2.435 104 A HA 0.726 5.045 4.320 -0.002 0.000 0.304 104 A C -1.058 176.466 177.584 -0.099 0.000 1.064 104 A CA -0.776 51.200 52.037 -0.102 0.000 0.727 104 A CB 1.515 20.474 19.000 -0.068 0.000 1.284 104 A HN 0.293 nan 8.150 nan 0.000 0.415 105 K N 1.970 122.289 120.400 -0.135 0.000 2.358 105 K HA 0.490 4.809 4.320 -0.002 0.000 0.260 105 K C -1.111 175.487 176.600 -0.004 0.000 0.956 105 K CA -0.621 55.622 56.287 -0.073 0.000 0.834 105 K CB 1.617 34.005 32.500 -0.187 0.000 1.102 105 K HN 0.497 nan 8.250 nan 0.000 0.431 106 L N 1.950 123.185 121.223 0.019 0.000 2.452 106 L HA 0.202 4.541 4.340 -0.002 0.000 0.267 106 L C 0.044 176.985 176.870 0.117 0.000 1.188 106 L CA -0.153 54.713 54.840 0.043 0.000 0.821 106 L CB 0.711 42.759 42.059 -0.019 0.000 1.102 106 L HN 0.258 nan 8.230 nan 0.000 0.470 107 V N 2.145 122.144 119.914 0.143 0.000 2.459 107 V HA 0.890 5.009 4.120 -0.002 0.000 0.295 107 V C 0.049 176.225 176.094 0.135 0.000 1.029 107 V CA -0.528 61.865 62.300 0.156 0.000 0.874 107 V CB 1.187 33.110 31.823 0.168 0.000 0.985 107 V HN 0.932 nan 8.190 nan 0.000 0.438 108 A N 4.131 127.033 122.820 0.136 0.000 2.569 108 A HA 1.013 5.332 4.320 -0.002 0.000 0.290 108 A C -0.816 176.803 177.584 0.058 0.000 1.136 108 A CA -0.480 51.643 52.037 0.143 0.000 0.710 108 A CB 2.292 21.451 19.000 0.265 0.000 1.303 108 A HN 1.498 nan 8.150 nan 0.000 0.413 109 V N -3.067 116.854 119.914 0.012 0.000 3.141 109 V HA 0.840 4.959 4.120 -0.002 0.000 0.312 109 V C -3.141 172.917 176.094 -0.060 0.000 1.157 109 V CA -2.729 59.559 62.300 -0.020 0.000 1.041 109 V CB 1.452 33.258 31.823 -0.028 0.000 1.071 109 V HN 0.655 nan 8.190 nan 0.000 0.441 110 P HA 0.153 nan 4.420 nan 0.000 0.272 110 P C -0.292 176.985 177.300 -0.037 0.000 1.240 110 P CA -0.029 63.042 63.100 -0.049 0.000 0.791 110 P CB 0.110 31.802 31.700 -0.014 0.000 0.978 111 H N 2.055 121.047 119.070 -0.129 0.000 3.092 111 H HA -0.100 4.455 4.556 -0.002 0.000 0.332 111 H C 0.645 175.934 175.328 -0.066 0.000 1.029 111 H CA 0.919 56.904 56.048 -0.104 0.000 1.376 111 H CB 0.359 30.058 29.762 -0.105 0.000 1.329 111 H HN 0.367 nan 8.280 nan 0.000 0.598 112 D N 4.387 124.636 120.400 -0.251 0.000 2.182 112 D HA -0.148 4.491 4.640 -0.002 0.000 0.201 112 D C 2.051 178.396 176.300 0.076 0.000 0.986 112 D CA 2.026 55.974 54.000 -0.087 0.000 0.847 112 D CB 0.054 40.758 40.800 -0.161 0.000 0.942 112 D HN 0.752 nan 8.370 nan 0.000 0.467 113 K N 0.462 121.047 120.400 0.307 0.000 2.228 113 K HA 0.047 4.366 4.320 -0.002 0.000 0.202 113 K C 2.197 178.858 176.600 0.102 0.000 1.051 113 K CA 0.654 57.056 56.287 0.191 0.000 0.960 113 K CB -0.761 31.841 32.500 0.171 0.000 0.743 113 K HN 0.116 nan 8.250 nan 0.000 0.458 114 V N -0.994 118.991 119.914 0.119 0.000 2.407 114 V HA 0.008 4.127 4.120 -0.002 0.000 0.245 114 V C 1.367 177.484 176.094 0.038 0.000 1.041 114 V CA 0.967 63.292 62.300 0.042 0.000 1.040 114 V CB 0.319 32.155 31.823 0.023 0.000 0.671 114 V HN 0.682 nan 8.190 nan 0.000 0.455 115 C N 1.485 120.810 119.300 0.042 0.000 2.814 115 C HA 0.495 4.954 4.460 -0.002 0.000 0.269 115 C C -1.479 173.521 174.990 0.017 0.000 1.090 115 C CA -1.277 57.758 59.018 0.028 0.000 1.492 115 C CB 0.368 28.119 27.740 0.019 0.000 1.825 115 C HN 0.327 nan 8.230 nan 0.000 0.442 116 P HA -0.077 nan 4.420 nan 0.000 0.222 116 P C 1.440 178.741 177.300 0.001 0.000 1.147 116 P CA 1.375 64.481 63.100 0.009 0.000 0.790 116 P CB 0.051 31.759 31.700 0.014 0.000 0.780 117 M N -1.219 118.385 119.600 0.007 0.000 2.279 117 M HA -0.077 4.401 4.480 -0.002 0.000 0.264 117 M C 1.552 177.843 176.300 -0.015 0.000 1.062 117 M CA 1.856 57.155 55.300 -0.001 0.000 1.099 117 M CB -1.665 30.937 32.600 0.003 0.000 1.394 117 M HN -0.023 nan 8.290 nan 0.000 0.426 118 T N -3.065 111.479 114.554 -0.017 0.000 3.105 118 T HA 0.485 4.834 4.350 -0.002 0.000 0.253 118 T C 1.712 176.391 174.700 -0.035 0.000 1.047 118 T CA 0.271 62.354 62.100 -0.028 0.000 0.944 118 T CB -0.216 68.635 68.868 -0.028 0.000 1.016 118 T HN 0.256 nan 8.240 nan 0.000 0.544 119 A N 2.693 125.494 122.820 -0.033 0.000 2.019 119 A HA -0.064 4.255 4.320 -0.002 0.000 0.219 119 A C 2.204 179.764 177.584 -0.040 0.000 1.164 119 A CA 1.071 53.082 52.037 -0.042 0.000 0.644 119 A CB -0.545 18.433 19.000 -0.036 0.000 0.805 119 A HN 0.474 nan 8.150 nan 0.000 0.449 120 N N -0.193 118.487 118.700 -0.033 0.000 2.461 120 N HA 0.092 4.831 4.740 -0.002 0.000 0.188 120 N C -0.184 175.304 175.510 -0.038 0.000 1.134 120 N CA 0.267 53.297 53.050 -0.032 0.000 0.878 120 N CB -0.077 38.394 38.487 -0.026 0.000 0.972 120 N HN 0.441 nan 8.380 nan 0.000 0.456 121 L N 1.490 122.688 121.223 -0.043 0.000 2.312 121 L HA 0.177 4.515 4.340 -0.002 0.000 0.287 121 L C 1.213 178.055 176.870 -0.047 0.000 1.091 121 L CA -0.165 54.645 54.840 -0.050 0.000 0.846 121 L CB 0.681 42.707 42.059 -0.054 0.000 1.219 121 L HN -0.241 nan 8.230 nan 0.000 0.439 122 K N 1.077 121.449 120.400 -0.046 0.000 2.348 122 K HA 0.180 4.498 4.320 -0.002 0.000 0.194 122 K C 0.640 177.216 176.600 -0.040 0.000 1.052 122 K CA 0.287 56.551 56.287 -0.039 0.000 1.004 122 K CB 0.795 33.275 32.500 -0.033 0.000 0.873 122 K HN 0.666 nan 8.250 nan 0.000 0.523 123 S N -0.943 114.725 115.700 -0.053 0.000 2.672 123 S HA 0.263 4.732 4.470 -0.002 0.000 0.271 123 S C 0.635 175.181 174.600 -0.090 0.000 1.171 123 S CA -0.751 57.413 58.200 -0.060 0.000 0.817 123 S CB 0.502 63.670 63.200 -0.053 0.000 1.150 123 S HN -0.111 nan 8.310 nan 0.000 0.478 124 I N 1.498 122.004 120.570 -0.106 0.000 2.454 124 I HA -0.049 4.120 4.170 -0.002 0.000 0.254 124 I C 1.318 177.293 176.117 -0.237 0.000 1.156 124 I CA 1.671 62.857 61.300 -0.190 0.000 1.433 124 I CB -0.695 37.192 38.000 -0.188 0.000 1.082 124 I HN 0.690 nan 8.210 nan 0.000 0.432 125 D N 0.605 120.908 120.400 -0.160 0.000 2.263 125 D HA -0.146 4.492 4.640 -0.002 0.000 0.208 125 D C 1.545 177.768 176.300 -0.129 0.000 0.971 125 D CA 1.027 54.941 54.000 -0.143 0.000 0.867 125 D CB -0.236 40.512 40.800 -0.088 0.000 0.929 125 D HN 0.437 nan 8.370 nan 0.000 0.492 126 D N -0.032 120.298 120.400 -0.117 0.000 2.323 126 D HA -0.012 4.626 4.640 -0.002 0.000 0.209 126 D C 0.492 176.722 176.300 -0.118 0.000 0.973 126 D CA 0.098 54.040 54.000 -0.097 0.000 0.874 126 D CB 0.552 41.308 40.800 -0.074 0.000 0.930 126 D HN 0.034 nan 8.370 nan 0.000 0.521 127 V N 3.117 122.930 119.914 -0.168 0.000 2.585 127 V HA 0.063 4.182 4.120 -0.002 0.000 0.296 127 V C -1.957 174.010 176.094 -0.211 0.000 1.035 127 V CA -1.213 60.967 62.300 -0.200 0.000 1.084 127 V CB 0.595 32.258 31.823 -0.267 0.000 0.953 127 V HN -0.063 nan 8.190 nan 0.000 0.483 128 P HA 0.036 nan 4.420 nan 0.000 0.265 128 P C 0.606 177.768 177.300 -0.230 0.000 1.187 128 P CA 0.333 63.335 63.100 -0.164 0.000 0.766 128 P CB 0.625 32.241 31.700 -0.140 0.000 0.820 129 A N 3.947 126.709 122.820 -0.096 0.000 1.908 129 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 129 A C 1.982 179.545 177.584 -0.035 0.000 1.181 129 A CA 2.067 54.065 52.037 -0.065 0.000 0.627 129 A CB -1.889 17.115 19.000 0.006 0.000 0.818 129 A HN 0.757 nan 8.150 nan 0.000 0.445 130 Y N -0.931 119.363 120.300 -0.009 0.000 2.224 130 Y HA -0.087 4.461 4.550 -0.002 0.000 0.289 130 Y C 1.807 177.720 175.900 0.022 0.000 1.146 130 Y CA 1.348 59.452 58.100 0.006 0.000 1.182 130 Y CB -0.737 37.720 38.460 -0.005 0.000 0.983 130 Y HN 0.165 nan 8.280 nan 0.000 0.524 131 L N 1.026 121.693 121.223 -0.926 0.000 2.072 131 L HA -0.020 4.319 4.340 -0.002 0.000 0.205 131 L C 2.196 178.956 176.870 -0.183 0.000 1.079 131 L CA 1.533 55.994 54.840 -0.632 0.000 0.752 131 L CB -0.740 40.860 42.059 -0.765 0.000 0.906 131 L HN 0.170 nan 8.230 nan 0.000 0.436 132 K N -0.404 119.890 120.400 -0.177 0.000 2.063 132 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 132 K C 1.725 178.504 176.600 0.299 0.000 1.048 132 K CA 1.653 57.953 56.287 0.022 0.000 0.928 132 K CB -0.281 32.035 32.500 -0.307 0.000 0.713 132 K HN 0.351 nan 8.250 nan 0.000 0.442 133 D N 0.799 121.303 120.400 0.174 0.000 2.144 133 D HA -0.142 4.497 4.640 -0.002 0.000 0.199 133 D C 1.990 178.422 176.300 0.220 0.000 0.984 133 D CA 1.132 55.259 54.000 0.212 0.000 0.834 133 D CB -0.098 40.791 40.800 0.149 0.000 0.955 133 D HN 0.260 nan 8.370 nan 0.000 0.465 134 Q N -0.055 119.849 119.800 0.172 0.000 2.084 134 Q HA -0.070 4.268 4.340 -0.002 0.000 0.202 134 Q C 2.448 178.581 176.000 0.222 0.000 0.978 134 Q CA 0.715 56.627 55.803 0.181 0.000 0.844 134 Q CB 0.007 28.824 28.738 0.132 0.000 0.898 134 Q HN 0.348 nan 8.270 nan 0.000 0.426 135 I N 0.788 121.498 120.570 0.232 0.000 2.179 135 I HA -0.299 3.870 4.170 -0.002 0.000 0.242 135 I C 2.531 178.879 176.117 0.384 0.000 1.088 135 I CA 1.166 62.648 61.300 0.304 0.000 1.357 135 I CB -0.253 37.999 38.000 0.420 0.000 1.051 135 I HN 0.148 nan 8.210 nan 0.000 0.409 136 K N 0.251 120.860 120.400 0.348 0.000 2.026 136 K HA -0.278 4.040 4.320 -0.002 0.000 0.208 136 K C 2.412 179.142 176.600 0.217 0.000 1.048 136 K CA 1.560 57.984 56.287 0.229 0.000 0.929 136 K CB -0.318 32.292 32.500 0.184 0.000 0.713 136 K HN 0.408 nan 8.250 nan 0.000 0.439 137 H N -0.390 118.765 119.070 0.142 0.000 2.353 137 H HA -0.184 4.371 4.556 -0.002 0.000 0.300 137 H C 2.032 177.390 175.328 0.051 0.000 1.090 137 H CA 1.973 58.077 56.048 0.092 0.000 1.327 137 H CB -0.193 29.624 29.762 0.092 0.000 1.383 137 H HN 0.293 nan 8.280 nan 0.000 0.508 138 F N 0.878 120.774 119.950 -0.090 0.000 2.069 138 F HA -0.246 4.280 4.527 -0.002 0.000 0.298 138 F C 2.034 177.556 175.800 -0.463 0.000 1.113 138 F CA 1.690 59.474 58.000 -0.360 0.000 1.214 138 F CB -0.884 37.778 39.000 -0.563 0.000 0.978 138 F HN 0.034 nan 8.300 nan 0.000 0.474 139 F N 0.991 120.825 119.950 -0.193 0.000 2.234 139 F HA -0.105 4.421 4.527 -0.002 0.000 0.299 139 F C 2.391 178.146 175.800 -0.075 0.000 1.087 139 F CA 1.595 59.471 58.000 -0.207 0.000 1.340 139 F CB -0.846 38.105 39.000 -0.081 0.000 1.031 139 F HN 0.080 nan 8.300 nan 0.000 0.500 140 E N -0.667 119.545 120.200 0.020 0.000 2.204 140 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 140 E C 1.798 178.328 176.600 -0.117 0.000 0.989 140 E CA 0.838 57.222 56.400 -0.027 0.000 0.824 140 E CB -0.006 29.671 29.700 -0.037 0.000 0.756 140 E HN 0.390 nan 8.360 nan 0.000 0.477 141 Q N -1.185 118.463 119.800 -0.254 0.000 2.322 141 Q HA 0.002 4.340 4.340 -0.002 0.000 0.250 141 Q C 1.781 177.621 176.000 -0.266 0.000 0.853 141 Q CA 0.169 55.801 55.803 -0.285 0.000 0.951 141 Q CB 0.150 28.612 28.738 -0.461 0.000 1.114 141 Q HN 0.550 nan 8.270 nan 0.000 0.523 142 Y N 0.600 120.517 120.300 -0.638 0.000 2.333 142 Y HA 0.029 4.577 4.550 -0.002 0.000 0.290 142 Y C 1.317 176.986 175.900 -0.385 0.000 1.144 142 Y CA 0.854 58.544 58.100 -0.683 0.000 1.228 142 Y CB -0.017 37.611 38.460 -1.387 0.000 0.985 142 Y HN -0.155 nan 8.280 nan 0.000 0.542 143 K N 0.819 120.799 120.400 -0.699 0.000 2.410 143 K HA 0.330 4.649 4.320 -0.002 0.000 0.200 143 K C 1.826 178.264 176.600 -0.270 0.000 1.023 143 K CA 0.307 56.254 56.287 -0.567 0.000 1.149 143 K CB 0.319 32.444 32.500 -0.624 0.000 0.859 143 K HN 0.441 nan 8.250 nan 0.000 0.514 144 A N 0.832 123.532 122.820 -0.200 0.000 2.070 144 A HA -0.083 4.236 4.320 -0.002 0.000 0.220 144 A C 1.565 179.100 177.584 -0.081 0.000 1.159 144 A CA 1.116 53.086 52.037 -0.111 0.000 0.656 144 A CB -0.196 18.749 19.000 -0.092 0.000 0.800 144 A HN 0.276 nan 8.150 nan 0.000 0.453 145 L N -0.759 120.409 121.223 -0.092 0.000 2.910 145 L HA 0.247 4.585 4.340 -0.002 0.000 0.252 145 L C -0.407 176.425 176.870 -0.063 0.000 1.195 145 L CA -0.112 54.691 54.840 -0.061 0.000 1.003 145 L CB 0.254 42.286 42.059 -0.045 0.000 1.328 145 L HN 0.250 nan 8.230 nan 0.000 0.540 146 E N 1.490 121.638 120.200 -0.087 0.000 2.114 146 E HA 0.353 4.702 4.350 -0.002 0.000 0.266 146 E C 0.205 176.773 176.600 -0.052 0.000 0.896 146 E CA -0.259 56.094 56.400 -0.078 0.000 0.750 146 E CB 1.251 30.878 29.700 -0.121 0.000 1.121 146 E HN 0.128 nan 8.360 nan 0.000 0.413 147 K N 1.425 121.807 120.400 -0.029 0.000 2.448 147 K HA 0.347 4.666 4.320 -0.002 0.000 0.278 147 K C 1.072 177.676 176.600 0.007 0.000 1.009 147 K CA 0.329 56.612 56.287 -0.006 0.000 0.995 147 K CB -0.108 32.390 32.500 -0.005 0.000 0.917 147 K HN 0.883 nan 8.250 nan 0.000 0.481 148 G N 0.709 109.536 108.800 0.046 0.000 2.162 148 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.260 148 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.260 148 G C 0.146 175.106 174.900 0.101 0.000 0.976 148 G CA 0.790 45.943 45.100 0.088 0.000 0.655 148 G HN 0.785 nan 8.290 nan 0.000 0.533 149 K N -0.058 120.370 120.400 0.046 0.000 2.259 149 K HA 0.751 5.069 4.320 -0.002 0.000 0.249 149 K C -0.096 176.521 176.600 0.027 0.000 0.942 149 K CA -0.717 55.512 56.287 -0.096 0.000 0.816 149 K CB 1.822 34.214 32.500 -0.180 0.000 1.155 149 K HN 0.470 nan 8.250 nan 0.000 0.428 150 W N -0.306 120.940 121.300 -0.090 0.000 3.153 150 W HA 0.592 5.251 4.660 -0.002 0.000 0.316 150 W C -1.959 174.525 176.519 -0.057 0.000 1.255 150 W CA -0.907 56.391 57.345 -0.079 0.000 1.192 150 W CB 0.261 29.686 29.460 -0.058 0.000 1.400 150 W HN 0.198 nan 8.180 nan 0.000 0.568 151 V N 1.425 121.494 119.914 0.259 0.000 2.612 151 V HA 0.632 4.751 4.120 -0.002 0.000 0.301 151 V C -0.231 176.002 176.094 0.232 0.000 1.059 151 V CA -0.777 61.624 62.300 0.169 0.000 0.886 151 V CB 1.108 32.987 31.823 0.093 0.000 1.007 151 V HN 0.727 nan 8.190 nan 0.000 0.426 152 K N 3.420 123.974 120.400 0.257 0.000 2.339 152 K HA 0.788 5.107 4.320 -0.002 0.000 0.264 152 K C -0.742 175.896 176.600 0.063 0.000 0.986 152 K CA -0.473 55.905 56.287 0.150 0.000 0.866 152 K CB 1.633 34.230 32.500 0.161 0.000 1.103 152 K HN 0.562 nan 8.250 nan 0.000 0.441 153 V N 3.455 123.377 119.914 0.013 0.000 2.488 153 V HA 0.120 4.239 4.120 -0.002 0.000 0.277 153 V C 0.719 176.772 176.094 -0.068 0.000 1.046 153 V CA -0.320 61.942 62.300 -0.063 0.000 0.986 153 V CB 1.331 33.098 31.823 -0.093 0.000 0.989 153 V HN 1.001 nan 8.190 nan 0.000 0.475 154 E N 2.961 123.103 120.200 -0.097 0.000 2.162 154 E HA 0.313 4.662 4.350 -0.002 0.000 0.193 154 E C 0.874 177.419 176.600 -0.090 0.000 0.953 154 E CA 1.008 57.367 56.400 -0.068 0.000 0.849 154 E CB 0.863 30.534 29.700 -0.049 0.000 0.810 154 E HN 0.906 nan 8.360 nan 0.000 0.470 155 G N -0.134 108.559 108.800 -0.178 0.000 2.341 155 G HA2 0.185 4.143 3.960 -0.002 0.000 0.293 155 G HA3 0.185 4.143 3.960 -0.002 0.000 0.293 155 G C -1.903 172.832 174.900 -0.276 0.000 1.298 155 G CA -0.956 44.031 45.100 -0.189 0.000 0.868 155 G HN 0.016 nan 8.290 nan 0.000 0.540 156 W N 0.277 121.580 121.300 0.006 0.000 2.381 156 W HA 0.670 5.329 4.660 -0.001 0.000 0.329 156 W C -0.009 176.505 176.519 -0.009 0.000 1.157 156 W CA 0.029 57.373 57.345 -0.003 0.000 1.240 156 W CB 1.704 31.163 29.460 -0.000 0.000 1.199 156 W HN 0.527 nan 8.180 nan 0.000 0.579 157 D N -0.253 120.295 120.400 0.247 0.000 2.566 157 D HA 0.536 5.175 4.640 -0.002 0.000 0.254 157 D C 0.053 176.419 176.300 0.109 0.000 1.090 157 D CA -0.537 53.542 54.000 0.131 0.000 1.034 157 D CB 2.055 42.893 40.800 0.064 0.000 1.434 157 D HN 0.451 nan 8.370 nan 0.000 0.509 158 G N -0.182 108.645 108.800 0.045 0.000 2.583 158 G HA2 0.345 4.304 3.960 -0.002 0.000 0.280 158 G HA3 0.345 4.304 3.960 -0.002 0.000 0.280 158 G C 1.344 176.214 174.900 -0.050 0.000 1.376 158 G CA -0.418 44.683 45.100 0.002 0.000 1.043 158 G HN 0.517 nan 8.290 nan 0.000 0.538 159 I N 0.070 120.580 120.570 -0.100 0.000 2.286 159 I HA -0.131 4.037 4.170 -0.002 0.000 0.248 159 I C 2.085 177.998 176.117 -0.339 0.000 1.115 159 I CA 1.042 62.196 61.300 -0.243 0.000 1.392 159 I CB -0.080 37.782 38.000 -0.231 0.000 1.065 159 I HN 0.303 nan 8.210 nan 0.000 0.418 160 D N 1.254 121.565 120.400 -0.147 0.000 2.123 160 D HA -0.172 4.467 4.640 -0.002 0.000 0.196 160 D C 2.282 178.566 176.300 -0.027 0.000 0.992 160 D CA 1.655 55.626 54.000 -0.049 0.000 0.833 160 D CB -0.210 40.593 40.800 0.006 0.000 0.954 160 D HN 0.359 nan 8.370 nan 0.000 0.455 161 A N 1.095 123.896 122.820 -0.033 0.000 1.902 161 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 161 A C 2.332 179.901 177.584 -0.025 0.000 1.181 161 A CA 2.257 54.286 52.037 -0.014 0.000 0.623 161 A CB -0.686 18.312 19.000 -0.003 0.000 0.818 161 A HN 0.243 nan 8.150 nan 0.000 0.443 162 A N -0.741 122.038 122.820 -0.069 0.000 1.902 162 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 162 A C 1.919 179.490 177.584 -0.021 0.000 1.181 162 A CA 1.685 53.676 52.037 -0.076 0.000 0.623 162 A CB -1.027 17.908 19.000 -0.110 0.000 0.818 162 A HN 0.761 nan 8.150 nan 0.000 0.443 163 H N -0.833 118.221 119.070 -0.026 0.000 2.387 163 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 163 H C 2.197 177.506 175.328 -0.033 0.000 1.090 163 H CA 1.429 57.461 56.048 -0.027 0.000 1.332 163 H CB 0.071 29.837 29.762 0.007 0.000 1.386 163 H HN 0.557 nan 8.280 nan 0.000 0.516 164 K N 1.123 121.582 120.400 0.098 0.000 2.057 164 K HA -0.219 4.100 4.320 -0.002 0.000 0.207 164 K C 2.139 178.748 176.600 0.016 0.000 1.049 164 K CA 1.728 58.043 56.287 0.046 0.000 0.931 164 K CB 0.129 32.648 32.500 0.031 0.000 0.714 164 K HN 0.087 nan 8.250 nan 0.000 0.440 165 E N 0.887 121.085 120.200 -0.003 0.000 2.085 165 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 165 E C 1.778 178.352 176.600 -0.044 0.000 0.994 165 E CA 1.606 57.990 56.400 -0.027 0.000 0.801 165 E CB -0.120 29.552 29.700 -0.046 0.000 0.743 165 E HN 0.434 nan 8.360 nan 0.000 0.453 166 I N -0.266 120.265 120.570 -0.064 0.000 2.202 166 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 166 I C 2.236 178.325 176.117 -0.047 0.000 1.091 166 I CA 1.506 62.745 61.300 -0.102 0.000 1.368 166 I CB -0.481 37.415 38.000 -0.173 0.000 1.058 166 I HN 0.119 nan 8.210 nan 0.000 0.410 167 T N 0.152 114.696 114.554 -0.017 0.000 2.746 167 T HA -0.178 4.171 4.350 -0.002 0.000 0.267 167 T C 1.504 176.209 174.700 0.008 0.000 1.039 167 T CA 1.606 63.704 62.100 -0.003 0.000 1.142 167 T CB -0.332 68.540 68.868 0.006 0.000 0.866 167 T HN 0.289 nan 8.240 nan 0.000 0.444 168 D N 0.891 121.295 120.400 0.008 0.000 2.123 168 D HA -0.045 4.594 4.640 -0.002 0.000 0.196 168 D C 2.373 178.687 176.300 0.024 0.000 0.992 168 D CA 1.327 55.335 54.000 0.015 0.000 0.833 168 D CB -0.830 39.976 40.800 0.010 0.000 0.954 168 D HN 0.479 nan 8.370 nan 0.000 0.455 169 G N 0.529 109.336 108.800 0.013 0.000 2.418 169 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.217 169 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.217 169 G C 1.870 176.807 174.900 0.061 0.000 1.158 169 G CA 0.703 45.820 45.100 0.028 0.000 0.771 169 G HN 0.238 nan 8.290 nan 0.000 0.545 170 V N 1.486 121.421 119.914 0.035 0.000 2.343 170 V HA -0.120 3.998 4.120 -0.002 0.000 0.247 170 V C 3.315 179.477 176.094 0.114 0.000 1.051 170 V CA 2.037 64.371 62.300 0.058 0.000 1.036 170 V CB -0.779 31.056 31.823 0.020 0.000 0.654 170 V HN 0.472 nan 8.190 nan 0.000 0.451 171 A N 0.351 123.217 122.820 0.076 0.000 1.902 171 A HA -0.211 4.107 4.320 -0.002 0.000 0.217 171 A C 2.051 179.683 177.584 0.080 0.000 1.181 171 A CA 1.940 54.018 52.037 0.070 0.000 0.623 171 A CB -0.661 18.364 19.000 0.042 0.000 0.818 171 A HN 0.583 nan 8.150 nan 0.000 0.443 172 N N -0.927 117.823 118.700 0.084 0.000 2.166 172 N HA -0.139 4.600 4.740 -0.002 0.000 0.186 172 N C 1.380 176.947 175.510 0.096 0.000 1.019 172 N CA 1.426 54.519 53.050 0.073 0.000 0.856 172 N CB -0.614 37.913 38.487 0.067 0.000 0.993 172 N HN 0.557 nan 8.380 nan 0.000 0.426 173 F N 1.808 121.762 119.950 0.006 0.000 2.171 173 F HA -0.060 4.465 4.527 -0.002 0.000 0.300 173 F C 1.674 177.481 175.800 0.012 0.000 1.090 173 F CA 1.292 59.299 58.000 0.011 0.000 1.293 173 F CB 0.101 39.112 39.000 0.019 0.000 1.013 173 F HN -0.086 nan 8.300 nan 0.000 0.486 174 K N 0.842 121.308 120.400 0.109 0.000 2.487 174 K HA 0.231 4.550 4.320 -0.002 0.000 0.192 174 K C 0.380 176.954 176.600 -0.042 0.000 1.027 174 K CA 0.717 57.020 56.287 0.027 0.000 1.054 174 K CB -0.305 32.261 32.500 0.109 0.000 0.824 174 K HN 0.269 nan 8.250 nan 0.000 0.510 175 K N 0.000 120.368 120.400 -0.054 0.000 2.780 175 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 175 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 175 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543