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 1j1t_1_A DATA FIRST_RESID 6 DATA SEQUENCE STIPSSITSG SIFDLEGDNP NPLVDDSTLV FVPLEAQHIT PNGNGWRHEY DATA SEQUENCE KVKESLRVAM TQTYEVFEAT VKVEMSDGGK TIISQHHASD TGTISKVYVS DATA SEQUENCE DTDESGFNDS VANNGIFDVY VRLRNTSGNE EKFALGTMTS GETFNLRVVN DATA SEQUENCE NYGDVEVTAF GNSFGIPVED DSQSYFKFGN YLQSQDPYTL DKcGEAGNSN DATA SEQUENCE SFKNcFEDLG ITESKVTMTN VTYTRETN 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.578 174.600 -0.037 0.000 1.055 6 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 6 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 7 T N 0.837 115.373 114.554 -0.030 0.000 2.913 7 T HA 0.544 4.884 4.350 -0.018 0.000 0.297 7 T C 0.583 175.268 174.700 -0.026 0.000 1.029 7 T CA -0.862 61.223 62.100 -0.025 0.000 1.104 7 T CB -0.003 68.855 68.868 -0.018 0.000 0.964 7 T HN 0.648 nan 8.240 nan 0.000 0.532 8 I N 4.325 124.881 120.570 -0.023 0.000 2.752 8 I HA 0.127 4.287 4.170 -0.018 0.000 0.289 8 I C -1.396 174.716 176.117 -0.008 0.000 1.197 8 I CA -2.226 59.063 61.300 -0.020 0.000 1.432 8 I CB -0.646 37.344 38.000 -0.016 0.000 1.359 8 I HN 0.611 nan 8.210 nan 0.000 0.571 9 P HA 0.011 nan 4.420 nan 0.000 0.267 9 P C 0.766 178.091 177.300 0.041 0.000 1.200 9 P CA -0.084 63.035 63.100 0.031 0.000 0.772 9 P CB 0.452 32.192 31.700 0.067 0.000 0.855 10 S N 1.045 116.774 115.700 0.048 0.000 2.419 10 S HA -0.164 4.295 4.470 -0.018 0.000 0.233 10 S C 1.930 176.577 174.600 0.078 0.000 1.016 10 S CA 1.303 59.532 58.200 0.048 0.000 0.974 10 S CB -1.426 61.798 63.200 0.041 0.000 0.786 10 S HN 0.622 nan 8.310 nan 0.000 0.492 11 S N 2.060 117.837 115.700 0.128 0.000 2.400 11 S HA -0.047 4.412 4.470 -0.018 0.000 0.232 11 S C 1.738 176.487 174.600 0.248 0.000 1.025 11 S CA 1.218 59.536 58.200 0.196 0.000 0.993 11 S CB -0.789 62.594 63.200 0.305 0.000 0.808 11 S HN 0.630 nan 8.310 nan 0.000 0.478 12 I N 2.032 122.690 120.570 0.147 0.000 2.364 12 I HA -0.088 4.071 4.170 -0.018 0.000 0.241 12 I C 3.106 179.142 176.117 -0.135 0.000 1.082 12 I CA 1.361 62.609 61.300 -0.087 0.000 1.401 12 I CB -0.978 36.840 38.000 -0.304 0.000 1.126 12 I HN 0.462 nan 8.210 nan 0.000 0.429 13 T N -1.209 113.308 114.554 -0.063 0.000 2.759 13 T HA -0.184 4.155 4.350 -0.018 0.000 0.269 13 T C 1.890 176.610 174.700 0.033 0.000 1.042 13 T CA 1.739 63.835 62.100 -0.007 0.000 1.140 13 T CB -0.657 68.212 68.868 0.002 0.000 0.864 13 T HN 0.421 nan 8.240 nan 0.000 0.455 14 S N 0.434 116.158 115.700 0.040 0.000 2.501 14 S HA 0.417 4.876 4.470 -0.018 0.000 0.220 14 S C 1.990 176.626 174.600 0.060 0.000 0.997 14 S CA 0.600 58.828 58.200 0.046 0.000 0.919 14 S CB -0.574 62.651 63.200 0.041 0.000 0.778 14 S HN 1.433 nan 8.310 nan 0.000 0.523 15 G N 1.305 110.153 108.800 0.081 0.000 2.141 15 G HA2 -0.337 3.613 3.960 -0.018 0.000 0.242 15 G HA3 -0.337 3.613 3.960 -0.018 0.000 0.242 15 G C 1.022 175.963 174.900 0.068 0.000 0.982 15 G CA 0.857 46.014 45.100 0.095 0.000 0.662 15 G HN 1.257 nan 8.290 nan 0.000 0.527 16 S N -0.757 114.981 115.700 0.063 0.000 2.399 16 S HA 0.138 4.597 4.470 -0.018 0.000 0.231 16 S C 2.068 176.676 174.600 0.014 0.000 1.022 16 S CA 1.561 59.785 58.200 0.040 0.000 0.983 16 S CB -0.048 63.181 63.200 0.048 0.000 0.803 16 S HN 0.615 nan 8.310 nan 0.000 0.480 17 I N -1.808 118.764 120.570 0.003 0.000 4.033 17 I HA 0.352 4.511 4.170 -0.018 0.000 0.296 17 I C -0.368 175.564 176.117 -0.309 0.000 1.210 17 I CA -0.056 61.145 61.300 -0.165 0.000 1.341 17 I CB 0.426 38.285 38.000 -0.236 0.000 1.369 17 I HN 0.135 nan 8.210 nan 0.000 0.453 18 F N 1.655 121.611 119.950 0.009 0.000 2.422 18 F HA 0.357 4.874 4.527 -0.017 0.000 0.333 18 F C -0.057 175.782 175.800 0.066 0.000 1.095 18 F CA -0.694 57.318 58.000 0.019 0.000 1.038 18 F CB 0.775 39.751 39.000 -0.039 0.000 1.156 18 F HN -0.155 nan 8.300 nan 0.000 0.483 19 D N 2.208 122.753 120.400 0.242 0.000 2.163 19 D HA 0.337 4.966 4.640 -0.018 0.000 0.248 19 D C -0.860 175.525 176.300 0.142 0.000 1.035 19 D CA -0.395 53.686 54.000 0.135 0.000 0.872 19 D CB 2.083 42.898 40.800 0.025 0.000 1.183 19 D HN 0.252 nan 8.370 nan 0.000 0.445 20 L N 1.478 122.728 121.223 0.046 0.000 2.312 20 L HA 0.312 4.641 4.340 -0.018 0.000 0.281 20 L C -0.350 176.344 176.870 -0.292 0.000 1.070 20 L CA -0.042 54.694 54.840 -0.173 0.000 0.805 20 L CB 0.840 42.803 42.059 -0.160 0.000 1.174 20 L HN 0.262 nan 8.230 nan 0.000 0.434 21 E N 4.163 124.096 120.200 -0.444 0.000 2.141 21 E HA 0.610 4.950 4.350 -0.018 0.000 0.259 21 E C -0.456 175.779 176.600 -0.608 0.000 0.883 21 E CA -0.295 55.675 56.400 -0.717 0.000 0.744 21 E CB 1.137 30.472 29.700 -0.607 0.000 1.150 21 E HN 0.942 nan 8.360 nan 0.000 0.420 22 G N 3.516 111.970 108.800 -0.578 0.000 2.698 22 G HA2 -0.146 3.803 3.960 -0.018 0.000 0.360 22 G HA3 -0.146 3.803 3.960 -0.018 0.000 0.360 22 G C 0.010 174.821 174.900 -0.148 0.000 1.005 22 G CA -0.744 44.211 45.100 -0.242 0.000 1.293 22 G HN 0.585 nan 8.290 nan 0.000 0.590 23 D N 0.330 120.652 120.400 -0.130 0.000 2.178 23 D HA -0.046 4.583 4.640 -0.018 0.000 0.202 23 D C 0.741 176.994 176.300 -0.078 0.000 0.974 23 D CA 1.028 54.977 54.000 -0.086 0.000 0.841 23 D CB 0.268 41.029 40.800 -0.064 0.000 0.953 23 D HN 0.475 nan 8.370 nan 0.000 0.478 24 N N 1.324 119.945 118.700 -0.133 0.000 2.399 24 N HA 0.251 4.980 4.740 -0.018 0.000 0.284 24 N C -2.534 172.839 175.510 -0.229 0.000 1.025 24 N CA -1.015 51.953 53.050 -0.137 0.000 0.885 24 N CB 2.994 41.415 38.487 -0.109 0.000 1.339 24 N HN -0.018 nan 8.380 nan 0.000 0.487 25 P HA 0.112 nan 4.420 nan 0.000 0.278 25 P C -0.470 176.838 177.300 0.014 0.000 1.266 25 P CA -0.509 62.549 63.100 -0.070 0.000 0.807 25 P CB 1.324 32.992 31.700 -0.053 0.000 1.094 26 N N 1.516 120.210 118.700 -0.009 0.000 2.513 26 N HA 0.044 4.773 4.740 -0.018 0.000 0.268 26 N C -1.257 174.200 175.510 -0.090 0.000 1.180 26 N CA -1.450 51.587 53.050 -0.021 0.000 0.948 26 N CB 0.700 39.171 38.487 -0.028 0.000 1.083 26 N HN 0.231 nan 8.380 nan 0.000 0.455 27 P HA -0.107 nan 4.420 nan 0.000 0.220 27 P C 0.657 177.774 177.300 -0.304 0.000 1.148 27 P CA 0.537 63.335 63.100 -0.503 0.000 0.803 27 P CB 0.297 31.408 31.700 -0.981 0.000 0.782 28 L N 2.148 123.288 121.223 -0.138 0.000 2.462 28 L HA 0.042 4.371 4.340 -0.018 0.000 0.283 28 L C 1.388 178.211 176.870 -0.078 0.000 1.166 28 L CA -0.040 54.749 54.840 -0.084 0.000 0.964 28 L CB 0.046 42.091 42.059 -0.023 0.000 1.294 28 L HN -0.217 nan 8.230 nan 0.000 0.449 29 V N 0.164 120.023 119.914 -0.093 0.000 3.306 29 V HA 0.276 4.385 4.120 -0.018 0.000 0.264 29 V C 0.045 176.109 176.094 -0.050 0.000 1.149 29 V CA 0.873 63.131 62.300 -0.070 0.000 1.143 29 V CB -1.084 30.693 31.823 -0.076 0.000 0.767 29 V HN 0.840 nan 8.190 nan 0.000 0.476 30 D N -2.034 118.337 120.400 -0.048 0.000 2.742 30 D HA 0.125 4.755 4.640 -0.018 0.000 0.262 30 D C 0.222 176.503 176.300 -0.032 0.000 1.240 30 D CA 0.085 54.064 54.000 -0.035 0.000 0.752 30 D CB 0.301 41.081 40.800 -0.033 0.000 1.290 30 D HN 0.063 nan 8.370 nan 0.000 0.420 31 D N -0.254 120.131 120.400 -0.025 0.000 2.271 31 D HA -0.151 4.478 4.640 -0.018 0.000 0.207 31 D C 0.559 176.844 176.300 -0.025 0.000 0.983 31 D CA 1.261 55.248 54.000 -0.021 0.000 0.878 31 D CB -0.300 40.490 40.800 -0.017 0.000 0.920 31 D HN 0.201 nan 8.370 nan 0.000 0.479 32 S N -1.549 114.134 115.700 -0.029 0.000 2.650 32 S HA 0.234 4.693 4.470 -0.018 0.000 0.240 32 S C -0.195 174.383 174.600 -0.038 0.000 1.007 32 S CA -0.514 57.667 58.200 -0.032 0.000 0.984 32 S CB 0.898 64.079 63.200 -0.032 0.000 0.910 32 S HN 0.230 nan 8.310 nan 0.000 0.509 33 T N 2.069 116.597 114.554 -0.043 0.000 2.952 33 T HA 0.551 4.890 4.350 -0.018 0.000 0.305 33 T C -1.008 173.641 174.700 -0.085 0.000 1.064 33 T CA -0.481 61.586 62.100 -0.055 0.000 1.008 33 T CB 1.668 70.501 68.868 -0.058 0.000 1.078 33 T HN 0.050 nan 8.240 nan 0.000 0.459 34 L N 2.596 123.759 121.223 -0.100 0.000 2.333 34 L HA 0.763 5.093 4.340 -0.018 0.000 0.280 34 L C -0.841 175.798 176.870 -0.385 0.000 1.004 34 L CA -1.124 53.564 54.840 -0.254 0.000 0.820 34 L CB 1.894 43.884 42.059 -0.114 0.000 1.247 34 L HN 0.366 nan 8.230 nan 0.000 0.416 35 V N 3.584 123.157 119.914 -0.568 0.000 2.407 35 V HA 0.416 4.525 4.120 -0.018 0.000 0.291 35 V C -0.714 175.005 176.094 -0.626 0.000 1.018 35 V CA -0.396 61.656 62.300 -0.414 0.000 0.842 35 V CB 1.581 33.287 31.823 -0.196 0.000 0.996 35 V HN 0.386 nan 8.190 nan 0.000 0.426 36 F N 4.648 124.529 119.950 -0.114 0.000 2.388 36 F HA 0.587 5.114 4.527 0.000 0.000 0.358 36 F C 0.233 176.076 175.800 0.072 0.000 1.122 36 F CA -0.901 57.021 58.000 -0.129 0.000 1.056 36 F CB 1.822 40.699 39.000 -0.206 0.000 1.155 36 F HN 0.344 nan 8.300 nan 0.000 0.461 37 V N 2.680 122.852 119.914 0.430 0.000 2.320 37 V HA 0.319 4.429 4.120 -0.018 0.000 0.268 37 V C -2.121 173.987 176.094 0.023 0.000 1.021 37 V CA -1.653 60.738 62.300 0.152 0.000 0.813 37 V CB 0.951 32.803 31.823 0.047 0.000 1.054 37 V HN 0.471 nan 8.190 nan 0.000 0.444 38 P HA -0.113 nan 4.420 nan 0.000 0.219 38 P C 1.426 178.678 177.300 -0.080 0.000 1.146 38 P CA 1.049 64.144 63.100 -0.008 0.000 0.808 38 P CB 0.517 32.274 31.700 0.096 0.000 0.779 39 L N -0.797 120.407 121.223 -0.031 0.000 2.465 39 L HA -0.045 4.284 4.340 -0.018 0.000 0.224 39 L C 2.328 179.088 176.870 -0.185 0.000 1.145 39 L CA 1.129 55.983 54.840 0.023 0.000 0.834 39 L CB -0.575 41.525 42.059 0.069 0.000 0.944 39 L HN 0.019 nan 8.230 nan 0.000 0.451 40 E N -0.448 119.608 120.200 -0.241 0.000 2.228 40 E HA 0.081 4.421 4.350 -0.018 0.000 0.197 40 E C 2.288 178.650 176.600 -0.397 0.000 0.909 40 E CA 0.664 56.902 56.400 -0.270 0.000 0.911 40 E CB -0.009 29.580 29.700 -0.185 0.000 0.887 40 E HN 0.335 nan 8.360 nan 0.000 0.481 41 A N 1.268 123.789 122.820 -0.500 0.000 1.898 41 A HA -0.214 4.096 4.320 -0.018 0.000 0.216 41 A C 1.011 178.296 177.584 -0.499 0.000 1.181 41 A CA 1.222 52.914 52.037 -0.575 0.000 0.620 41 A CB -0.473 17.956 19.000 -0.953 0.000 0.819 41 A HN 0.277 nan 8.150 nan 0.000 0.442 42 Q N -1.351 118.047 119.800 -0.670 0.000 2.435 42 Q HA -0.255 4.075 4.340 -0.018 0.000 0.286 42 Q C -0.170 175.476 176.000 -0.590 0.000 1.229 42 Q CA 0.775 55.859 55.803 -1.199 0.000 0.884 42 Q CB -2.130 25.697 28.738 -1.518 0.000 1.245 42 Q HN 0.892 nan 8.270 nan 0.000 0.488 43 H N 0.451 119.328 119.070 -0.321 0.000 2.722 43 H HA 0.430 4.977 4.556 -0.016 0.000 0.328 43 H C 0.053 175.391 175.328 0.016 0.000 1.067 43 H CA -0.054 55.910 56.048 -0.140 0.000 1.447 43 H CB 0.513 30.192 29.762 -0.139 0.000 1.469 43 H HN 0.304 nan 8.280 nan 0.000 0.544 44 I N 1.375 121.713 120.570 -0.387 0.000 2.957 44 I HA 0.645 4.804 4.170 -0.018 0.000 0.310 44 I C -0.418 175.541 176.117 -0.263 0.000 1.063 44 I CA -0.800 60.429 61.300 -0.119 0.000 1.033 44 I CB 2.097 40.192 38.000 0.158 0.000 1.230 44 I HN 0.666 nan 8.210 nan 0.000 0.447 45 T N -0.734 113.774 114.554 -0.077 0.000 2.906 45 T HA 0.614 4.953 4.350 -0.018 0.000 0.295 45 T C -2.069 172.649 174.700 0.030 0.000 1.075 45 T CA -1.577 60.493 62.100 -0.050 0.000 1.005 45 T CB 1.717 70.554 68.868 -0.052 0.000 1.136 45 T HN 0.593 nan 8.240 nan 0.000 0.498 46 P HA -0.070 nan 4.420 nan 0.000 0.218 46 P C 0.604 177.958 177.300 0.089 0.000 1.148 46 P CA 1.142 64.278 63.100 0.061 0.000 0.822 46 P CB 0.075 31.802 31.700 0.045 0.000 0.784 47 N N -0.697 118.055 118.700 0.086 0.000 2.205 47 N HA 0.092 4.822 4.740 -0.018 0.000 0.201 47 N C 1.169 176.759 175.510 0.134 0.000 1.128 47 N CA 0.182 53.298 53.050 0.110 0.000 0.867 47 N CB 0.188 38.738 38.487 0.106 0.000 0.996 47 N HN 0.113 nan 8.380 nan 0.000 0.503 48 G N 0.666 109.536 108.800 0.118 0.000 2.554 48 G HA2 -0.033 3.916 3.960 -0.018 0.000 0.238 48 G HA3 -0.033 3.916 3.960 -0.018 0.000 0.238 48 G C 0.112 175.091 174.900 0.132 0.000 1.259 48 G CA -0.321 44.860 45.100 0.136 0.000 0.843 48 G HN 0.263 nan 8.290 nan 0.000 0.582 49 N N 1.164 119.923 118.700 0.098 0.000 2.735 49 N HA 0.457 5.186 4.740 -0.018 0.000 0.312 49 N C 0.453 175.698 175.510 -0.442 0.000 1.843 49 N CA 0.156 53.157 53.050 -0.081 0.000 0.945 49 N CB 0.015 38.523 38.487 0.035 0.000 1.299 49 N HN 0.904 nan 8.380 nan 0.000 0.489 50 G N 0.584 108.741 108.800 -1.073 0.000 2.373 50 G HA2 0.026 3.975 3.960 -0.018 0.000 0.250 50 G HA3 0.026 3.975 3.960 -0.018 0.000 0.250 50 G C -2.310 172.417 174.900 -0.288 0.000 1.304 50 G CA -0.784 43.846 45.100 -0.785 0.000 0.948 50 G HN 0.127 nan 8.290 nan 0.000 0.474 51 W N 1.461 122.845 121.300 0.140 0.000 2.761 51 W HA 0.820 5.474 4.660 -0.009 0.000 0.340 51 W C 0.534 177.135 176.519 0.136 0.000 1.072 51 W CA -0.781 56.635 57.345 0.119 0.000 1.215 51 W CB 1.775 31.328 29.460 0.154 0.000 1.420 51 W HN 0.905 nan 8.180 nan 0.000 0.519 52 R N 1.140 121.804 120.500 0.273 0.000 2.836 52 R HA 0.694 5.024 4.340 -0.018 0.000 0.269 52 R C -1.688 174.666 176.300 0.090 0.000 1.010 52 R CA -0.886 55.296 56.100 0.137 0.000 0.930 52 R CB 2.804 33.039 30.300 -0.108 0.000 1.218 52 R HN 0.660 nan 8.270 nan 0.000 0.473 53 H N 0.367 119.385 119.070 -0.087 0.000 3.240 53 H HA 0.223 4.763 4.556 -0.028 0.000 0.326 53 H C -1.573 173.642 175.328 -0.187 0.000 1.015 53 H CA -0.381 55.605 56.048 -0.104 0.000 1.504 53 H CB 1.348 31.116 29.762 0.010 0.000 1.754 53 H HN 0.884 nan 8.280 nan 0.000 0.505 54 E N 3.597 123.608 120.200 -0.316 0.000 2.439 54 E HA 0.243 4.582 4.350 -0.018 0.000 0.279 54 E C -1.854 174.320 176.600 -0.711 0.000 1.077 54 E CA -0.957 55.050 56.400 -0.654 0.000 0.849 54 E CB 1.783 31.122 29.700 -0.602 0.000 1.408 54 E HN 0.258 nan 8.360 nan 0.000 0.457 55 Y N 0.217 120.050 120.300 -0.778 0.000 2.468 55 Y HA 0.494 5.026 4.550 -0.030 0.000 0.342 55 Y C -0.309 175.385 175.900 -0.344 0.000 1.021 55 Y CA -0.719 57.041 58.100 -0.566 0.000 1.079 55 Y CB 2.278 40.218 38.460 -0.867 0.000 1.226 55 Y HN 0.535 nan 8.280 nan 0.000 0.460 56 K N 0.089 120.608 120.400 0.197 0.000 2.464 56 K HA 0.667 4.977 4.320 -0.018 0.000 0.253 56 K C -1.756 175.013 176.600 0.282 0.000 0.933 56 K CA -1.005 55.429 56.287 0.244 0.000 0.801 56 K CB 1.854 34.428 32.500 0.122 0.000 1.271 56 K HN 0.358 nan 8.250 nan 0.000 0.430 57 V N 3.808 123.835 119.914 0.188 0.000 2.540 57 V HA -0.047 4.062 4.120 -0.018 0.000 0.297 57 V C 0.463 176.499 176.094 -0.097 0.000 1.024 57 V CA -0.133 62.077 62.300 -0.150 0.000 1.105 57 V CB -0.165 31.624 31.823 -0.058 0.000 0.938 57 V HN 0.850 nan 8.190 nan 0.000 0.482 58 K N 3.759 124.082 120.400 -0.128 0.000 2.414 58 K HA 0.069 4.379 4.320 -0.018 0.000 0.272 58 K C 1.061 177.587 176.600 -0.125 0.000 0.993 58 K CA -0.109 56.112 56.287 -0.110 0.000 0.964 58 K CB 1.013 33.471 32.500 -0.069 0.000 0.925 58 K HN 0.693 nan 8.250 nan 0.000 0.487 59 E N 1.574 121.684 120.200 -0.151 0.000 2.136 59 E HA -0.315 4.024 4.350 -0.018 0.000 0.202 59 E C 1.671 178.230 176.600 -0.068 0.000 1.019 59 E CA 2.316 58.634 56.400 -0.138 0.000 0.819 59 E CB -0.067 29.560 29.700 -0.121 0.000 0.739 59 E HN 0.828 nan 8.360 nan 0.000 0.458 60 S N -0.187 115.484 115.700 -0.049 0.000 2.442 60 S HA -0.099 4.360 4.470 -0.018 0.000 0.236 60 S C 1.811 176.404 174.600 -0.012 0.000 1.007 60 S CA 0.843 59.029 58.200 -0.024 0.000 0.965 60 S CB -0.212 62.977 63.200 -0.019 0.000 0.773 60 S HN 0.334 nan 8.310 nan 0.000 0.504 61 L N 0.090 121.302 121.223 -0.017 0.000 2.585 61 L HA 0.277 4.606 4.340 -0.018 0.000 0.226 61 L C 0.813 177.701 176.870 0.029 0.000 1.113 61 L CA -0.236 54.605 54.840 0.002 0.000 0.876 61 L CB -0.104 41.946 42.059 -0.014 0.000 1.072 61 L HN 0.088 nan 8.230 nan 0.000 0.468 62 R N 1.154 121.672 120.500 0.031 0.000 2.449 62 R HA 0.272 4.602 4.340 -0.018 0.000 0.296 62 R C -0.279 176.068 176.300 0.079 0.000 1.047 62 R CA -0.048 56.099 56.100 0.078 0.000 1.018 62 R CB 0.751 31.100 30.300 0.081 0.000 0.962 62 R HN 0.019 nan 8.270 nan 0.000 0.428 63 V N -0.986 118.987 119.914 0.099 0.000 3.084 63 V HA 0.826 4.935 4.120 -0.018 0.000 0.311 63 V C -0.046 176.107 176.094 0.098 0.000 1.311 63 V CA -1.353 60.999 62.300 0.087 0.000 1.062 63 V CB 1.368 33.239 31.823 0.081 0.000 1.113 63 V HN 0.794 nan 8.190 nan 0.000 0.468 64 A N 0.557 123.428 122.820 0.084 0.000 2.425 64 A HA 0.453 4.763 4.320 -0.018 0.000 0.242 64 A C 1.131 178.760 177.584 0.076 0.000 1.077 64 A CA -0.229 51.855 52.037 0.077 0.000 0.781 64 A CB 0.093 19.132 19.000 0.065 0.000 1.020 64 A HN 0.912 nan 8.150 nan 0.000 0.494 65 M N 1.300 120.930 119.600 0.051 0.000 2.149 65 M HA -0.129 4.340 4.480 -0.018 0.000 0.261 65 M C 2.167 178.487 176.300 0.033 0.000 1.064 65 M CA 2.462 57.767 55.300 0.008 0.000 1.102 65 M CB -1.709 30.867 32.600 -0.041 0.000 1.369 65 M HN 0.986 nan 8.290 nan 0.000 0.408 66 T N -2.313 112.284 114.554 0.072 0.000 3.163 66 T HA -0.041 4.298 4.350 -0.018 0.000 0.260 66 T C 1.352 176.198 174.700 0.243 0.000 1.156 66 T CA 0.652 62.833 62.100 0.136 0.000 1.072 66 T CB -0.069 68.851 68.868 0.086 0.000 0.937 66 T HN 0.272 nan 8.240 nan 0.000 0.528 67 Q N 0.724 120.648 119.800 0.207 0.000 2.188 67 Q HA 0.315 4.645 4.340 -0.018 0.000 0.212 67 Q C 0.095 176.274 176.000 0.298 0.000 0.846 67 Q CA 0.137 56.091 55.803 0.252 0.000 0.989 67 Q CB 1.001 29.821 28.738 0.138 0.000 1.114 67 Q HN 0.525 nan 8.270 nan 0.000 0.488 68 T N -0.457 114.207 114.554 0.183 0.000 2.923 68 T HA 0.435 4.774 4.350 -0.018 0.000 0.311 68 T C -2.185 172.179 174.700 -0.561 0.000 1.183 68 T CA -0.472 61.588 62.100 -0.067 0.000 1.020 68 T CB 1.152 70.013 68.868 -0.012 0.000 1.165 68 T HN 0.126 nan 8.240 nan 0.000 0.482 69 Y N 4.022 123.908 120.300 -0.691 0.000 2.345 69 Y HA 0.575 5.114 4.550 -0.018 0.000 0.331 69 Y C -0.355 175.322 175.900 -0.371 0.000 0.959 69 Y CA -0.667 57.004 58.100 -0.715 0.000 1.204 69 Y CB 0.707 38.740 38.460 -0.712 0.000 1.135 69 Y HN 0.732 nan 8.280 nan 0.000 0.477 70 E N 4.387 124.149 120.200 -0.730 0.000 2.317 70 E HA 0.749 5.088 4.350 -0.018 0.000 0.270 70 E C -1.936 174.279 176.600 -0.643 0.000 0.885 70 E CA -1.264 54.792 56.400 -0.574 0.000 0.760 70 E CB 2.720 32.240 29.700 -0.300 0.000 1.227 70 E HN 0.294 nan 8.360 nan 0.000 0.434 71 V N 2.720 122.313 119.914 -0.535 0.000 2.569 71 V HA 0.431 4.541 4.120 -0.018 0.000 0.301 71 V C -1.464 174.505 176.094 -0.208 0.000 1.044 71 V CA -0.783 61.305 62.300 -0.352 0.000 0.874 71 V CB 1.349 33.015 31.823 -0.262 0.000 1.002 71 V HN 0.734 nan 8.190 nan 0.000 0.424 72 F N 4.064 123.853 119.950 -0.269 0.000 2.482 72 F HA 0.793 5.307 4.527 -0.022 0.000 0.331 72 F C -0.256 175.458 175.800 -0.143 0.000 1.115 72 F CA -0.166 57.733 58.000 -0.168 0.000 0.955 72 F CB 1.641 40.457 39.000 -0.306 0.000 1.136 72 F HN 0.628 nan 8.300 nan 0.000 0.452 73 E N 4.547 124.173 120.200 -0.955 0.000 2.356 73 E HA 0.804 5.143 4.350 -0.018 0.000 0.275 73 E C -2.030 174.061 176.600 -0.848 0.000 0.904 73 E CA -0.965 55.039 56.400 -0.659 0.000 0.757 73 E CB 2.112 31.608 29.700 -0.340 0.000 1.232 73 E HN 0.963 nan 8.360 nan 0.000 0.442 74 A N 1.966 124.480 122.820 -0.511 0.000 2.597 74 A HA 0.522 4.831 4.320 -0.018 0.000 0.292 74 A C -1.207 176.220 177.584 -0.262 0.000 1.057 74 A CA -0.716 51.093 52.037 -0.380 0.000 0.674 74 A CB 1.925 20.718 19.000 -0.345 0.000 1.278 74 A HN 0.427 nan 8.150 nan 0.000 0.416 75 T N 1.501 115.921 114.554 -0.224 0.000 2.733 75 T HA 0.527 4.867 4.350 -0.018 0.000 0.294 75 T C -0.483 174.055 174.700 -0.271 0.000 0.956 75 T CA -0.107 61.853 62.100 -0.234 0.000 0.987 75 T CB 0.533 69.306 68.868 -0.159 0.000 0.920 75 T HN 0.674 nan 8.240 nan 0.000 0.470 76 V N 4.752 124.377 119.914 -0.482 0.000 2.384 76 V HA 0.483 4.592 4.120 -0.018 0.000 0.287 76 V C 0.139 175.973 176.094 -0.432 0.000 1.020 76 V CA -0.927 61.066 62.300 -0.512 0.000 0.850 76 V CB 1.593 32.914 31.823 -0.836 0.000 0.987 76 V HN 0.698 nan 8.190 nan 0.000 0.436 77 K N 3.874 124.162 120.400 -0.187 0.000 2.244 77 K HA 0.760 5.069 4.320 -0.018 0.000 0.260 77 K C -1.549 175.031 176.600 -0.035 0.000 0.951 77 K CA -0.471 55.768 56.287 -0.079 0.000 0.826 77 K CB 1.935 34.408 32.500 -0.046 0.000 1.108 77 K HN 0.496 nan 8.250 nan 0.000 0.433 78 V N 4.015 123.933 119.914 0.006 0.000 2.487 78 V HA 0.328 4.437 4.120 -0.018 0.000 0.298 78 V C -0.952 175.100 176.094 -0.070 0.000 1.028 78 V CA -0.771 61.508 62.300 -0.035 0.000 0.860 78 V CB 1.636 33.430 31.823 -0.049 0.000 0.991 78 V HN 0.837 nan 8.190 nan 0.000 0.427 79 E N 5.199 125.352 120.200 -0.078 0.000 2.216 79 E HA 0.734 5.073 4.350 -0.018 0.000 0.260 79 E C -0.812 175.738 176.600 -0.083 0.000 0.880 79 E CA -0.426 55.941 56.400 -0.054 0.000 0.765 79 E CB 2.502 32.195 29.700 -0.011 0.000 1.174 79 E HN 0.673 nan 8.360 nan 0.000 0.417 80 M N 1.220 120.765 119.600 -0.092 0.000 2.534 80 M HA 0.327 4.796 4.480 -0.018 0.000 0.280 80 M C -1.362 175.040 176.300 0.171 0.000 1.217 80 M CA -0.394 54.882 55.300 -0.040 0.000 0.893 80 M CB 2.193 34.661 32.600 -0.221 0.000 1.730 80 M HN 0.355 nan 8.290 nan 0.000 0.483 81 S N 1.650 117.457 115.700 0.179 0.000 2.579 81 S HA 0.149 4.608 4.470 -0.018 0.000 0.275 81 S C -0.892 173.890 174.600 0.304 0.000 1.345 81 S CA -0.429 57.894 58.200 0.206 0.000 1.031 81 S CB 0.206 63.490 63.200 0.140 0.000 0.892 81 S HN 0.634 nan 8.310 nan 0.000 0.529 82 D N 0.852 121.360 120.400 0.180 0.000 2.472 82 D HA 0.351 4.980 4.640 -0.018 0.000 0.237 82 D C 1.362 177.682 176.300 0.032 0.000 1.141 82 D CA 1.565 55.588 54.000 0.038 0.000 0.875 82 D CB 0.141 40.938 40.800 -0.005 0.000 1.192 82 D HN 0.811 nan 8.370 nan 0.000 0.450 83 G N 1.071 109.820 108.800 -0.085 0.000 2.199 83 G HA2 -0.185 3.764 3.960 -0.018 0.000 0.254 83 G HA3 -0.185 3.764 3.960 -0.018 0.000 0.254 83 G C 0.758 175.713 174.900 0.092 0.000 0.982 83 G CA 0.179 45.253 45.100 -0.043 0.000 0.632 83 G HN 0.838 nan 8.290 nan 0.000 0.529 84 G N -0.175 108.774 108.800 0.248 0.000 2.527 84 G HA2 0.499 4.449 3.960 -0.018 0.000 0.248 84 G HA3 0.499 4.449 3.960 -0.018 0.000 0.248 84 G C -0.182 174.902 174.900 0.306 0.000 1.231 84 G CA 0.580 45.852 45.100 0.287 0.000 0.838 84 G HN 0.727 nan 8.290 nan 0.000 0.570 85 K N -0.202 120.314 120.400 0.194 0.000 2.553 85 K HA 0.533 4.843 4.320 -0.018 0.000 0.250 85 K C -1.318 175.331 176.600 0.082 0.000 0.953 85 K CA -0.604 55.784 56.287 0.168 0.000 0.800 85 K CB 2.131 34.723 32.500 0.153 0.000 1.243 85 K HN 0.611 nan 8.250 nan 0.000 0.435 86 T N 3.531 118.115 114.554 0.050 0.000 2.883 86 T HA 0.539 4.879 4.350 -0.018 0.000 0.301 86 T C -1.251 173.377 174.700 -0.119 0.000 1.158 86 T CA -0.716 61.353 62.100 -0.050 0.000 1.007 86 T CB 0.851 69.688 68.868 -0.052 0.000 1.186 86 T HN 0.497 nan 8.240 nan 0.000 0.499 87 I N 5.093 125.527 120.570 -0.227 0.000 2.339 87 I HA 0.380 4.539 4.170 -0.018 0.000 0.290 87 I C 1.314 177.297 176.117 -0.224 0.000 0.994 87 I CA -0.677 60.406 61.300 -0.362 0.000 1.191 87 I CB 1.630 39.373 38.000 -0.429 0.000 1.343 87 I HN 0.682 nan 8.210 nan 0.000 0.458 88 I N 2.473 122.920 120.570 -0.206 0.000 3.968 88 I HA 0.265 4.424 4.170 -0.018 0.000 0.328 88 I C 0.408 176.388 176.117 -0.228 0.000 1.290 88 I CA 0.066 61.258 61.300 -0.180 0.000 1.163 88 I CB 0.283 38.250 38.000 -0.055 0.000 1.024 88 I HN 0.533 nan 8.210 nan 0.000 0.413 89 S N 1.345 116.895 115.700 -0.249 0.000 2.542 89 S HA 0.637 5.097 4.470 -0.018 0.000 0.276 89 S C -1.050 173.362 174.600 -0.314 0.000 1.148 89 S CA -0.634 57.357 58.200 -0.348 0.000 0.886 89 S CB 1.831 64.962 63.200 -0.114 0.000 1.109 89 S HN 0.551 nan 8.310 nan 0.000 0.458 90 Q N 1.069 120.573 119.800 -0.494 0.000 2.647 90 Q HA 0.471 4.800 4.340 -0.018 0.000 0.283 90 Q C -2.091 173.722 176.000 -0.311 0.000 0.943 90 Q CA -0.915 54.731 55.803 -0.262 0.000 0.813 90 Q CB 0.769 29.389 28.738 -0.198 0.000 1.477 90 Q HN 0.825 nan 8.270 nan 0.000 0.393 91 H N 0.621 119.701 119.070 0.017 0.000 2.504 91 H HA 0.426 4.972 4.556 -0.016 0.000 0.322 91 H C -1.294 173.979 175.328 -0.092 0.000 1.055 91 H CA -0.330 55.739 56.048 0.034 0.000 1.231 91 H CB 1.162 30.986 29.762 0.103 0.000 1.417 91 H HN 0.549 nan 8.280 nan 0.000 0.472 92 H N 1.716 120.576 119.070 -0.350 0.000 2.479 92 H HA 0.661 5.207 4.556 -0.017 0.000 0.335 92 H C -0.538 174.600 175.328 -0.316 0.000 1.142 92 H CA -0.471 55.293 56.048 -0.472 0.000 1.234 92 H CB 0.983 30.178 29.762 -0.945 0.000 1.503 92 H HN 0.792 nan 8.280 nan 0.000 0.510 93 A N 2.008 124.487 122.820 -0.569 0.000 2.242 93 A HA 0.320 4.629 4.320 -0.018 0.000 0.304 93 A C 1.263 178.829 177.584 -0.029 0.000 1.100 93 A CA 0.079 51.986 52.037 -0.217 0.000 0.860 93 A CB 0.317 19.200 19.000 -0.194 0.000 1.168 93 A HN 0.859 nan 8.150 nan 0.000 0.503 94 S N 0.172 115.923 115.700 0.085 0.000 2.359 94 S HA -0.174 4.285 4.470 -0.018 0.000 0.222 94 S C 1.236 175.930 174.600 0.157 0.000 1.038 94 S CA 1.919 60.215 58.200 0.161 0.000 1.051 94 S CB -0.639 62.622 63.200 0.101 0.000 0.944 94 S HN 0.930 nan 8.310 nan 0.000 0.433 95 D N 0.261 120.707 120.400 0.076 0.000 2.018 95 D HA 0.009 4.638 4.640 -0.018 0.000 0.296 95 D C 1.338 177.714 176.300 0.126 0.000 1.100 95 D CA 0.877 54.931 54.000 0.090 0.000 0.986 95 D CB -1.031 39.801 40.800 0.053 0.000 1.127 95 D HN 0.197 nan 8.370 nan 0.000 0.421 96 T N -1.745 112.863 114.554 0.090 0.000 3.086 96 T HA 0.316 4.655 4.350 -0.018 0.000 0.250 96 T C 0.786 175.501 174.700 0.026 0.000 1.074 96 T CA 0.076 62.262 62.100 0.142 0.000 0.988 96 T CB -1.007 67.937 68.868 0.127 0.000 0.988 96 T HN 0.469 nan 8.240 nan 0.000 0.530 97 G N 1.322 110.048 108.800 -0.124 0.000 2.503 97 G HA2 0.472 4.422 3.960 -0.018 0.000 0.257 97 G HA3 0.472 4.422 3.960 -0.018 0.000 0.257 97 G C -0.132 174.565 174.900 -0.338 0.000 1.214 97 G CA -0.170 44.837 45.100 -0.154 0.000 0.839 97 G HN 0.475 nan 8.290 nan 0.000 0.559 98 T N -1.008 113.473 114.554 -0.121 0.000 2.887 98 T HA 0.587 4.926 4.350 -0.018 0.000 0.288 98 T C 0.888 175.585 174.700 -0.006 0.000 1.021 98 T CA -0.821 61.244 62.100 -0.058 0.000 1.000 98 T CB 1.898 70.812 68.868 0.078 0.000 1.034 98 T HN 0.256 nan 8.240 nan 0.000 0.467 99 I N 0.840 121.427 120.570 0.027 0.000 3.565 99 I HA 0.199 4.359 4.170 -0.018 0.000 0.287 99 I C 0.842 177.028 176.117 0.115 0.000 1.193 99 I CA -0.116 61.219 61.300 0.058 0.000 1.402 99 I CB 0.572 38.598 38.000 0.042 0.000 1.284 99 I HN 0.829 nan 8.210 nan 0.000 0.454 100 S N 0.830 116.630 115.700 0.167 0.000 2.536 100 S HA 0.640 5.099 4.470 -0.018 0.000 0.271 100 S C -0.946 173.737 174.600 0.139 0.000 1.134 100 S CA -0.748 57.574 58.200 0.203 0.000 0.897 100 S CB 2.508 65.897 63.200 0.315 0.000 1.094 100 S HN 0.071 nan 8.310 nan 0.000 0.473 101 K N 1.647 122.117 120.400 0.116 0.000 2.535 101 K HA 0.603 4.913 4.320 -0.018 0.000 0.251 101 K C -1.764 174.791 176.600 -0.075 0.000 0.942 101 K CA -0.788 55.458 56.287 -0.069 0.000 0.798 101 K CB 2.527 34.927 32.500 -0.167 0.000 1.267 101 K HN 0.518 nan 8.250 nan 0.000 0.434 102 V N 3.649 123.442 119.914 -0.201 0.000 2.417 102 V HA 0.440 4.549 4.120 -0.018 0.000 0.291 102 V C -1.073 174.830 176.094 -0.317 0.000 1.024 102 V CA -0.743 61.491 62.300 -0.109 0.000 0.861 102 V CB 0.633 32.475 31.823 0.032 0.000 0.985 102 V HN 0.608 nan 8.190 nan 0.000 0.436 103 Y N 2.736 122.781 120.300 -0.424 0.000 2.528 103 Y HA 0.751 5.291 4.550 -0.017 0.000 0.335 103 Y C -0.028 175.645 175.900 -0.379 0.000 1.093 103 Y CA -1.141 56.651 58.100 -0.513 0.000 1.134 103 Y CB 2.276 40.123 38.460 -1.021 0.000 1.253 103 Y HN 0.300 nan 8.280 nan 0.000 0.478 104 V N 2.219 122.129 119.914 -0.007 0.000 2.445 104 V HA 0.436 4.545 4.120 -0.018 0.000 0.283 104 V C -0.953 175.252 176.094 0.185 0.000 1.014 104 V CA -0.567 61.772 62.300 0.066 0.000 0.852 104 V CB 1.037 32.888 31.823 0.047 0.000 1.021 104 V HN 0.783 nan 8.190 nan 0.000 0.435 105 S N 1.599 117.463 115.700 0.272 0.000 2.549 105 S HA 0.661 5.120 4.470 -0.018 0.000 0.280 105 S C -0.985 173.757 174.600 0.237 0.000 1.109 105 S CA -0.648 57.748 58.200 0.326 0.000 0.905 105 S CB 2.530 65.867 63.200 0.228 0.000 1.081 105 S HN 0.524 nan 8.310 nan 0.000 0.477 106 D N 1.978 122.431 120.400 0.088 0.000 3.018 106 D HA 0.340 4.969 4.640 -0.018 0.000 0.331 106 D C 0.418 176.616 176.300 -0.170 0.000 1.334 106 D CA -0.075 53.770 54.000 -0.258 0.000 0.900 106 D CB 0.220 40.577 40.800 -0.738 0.000 1.059 106 D HN 0.769 nan 8.370 nan 0.000 0.498 107 T N -2.860 111.647 114.554 -0.078 0.000 2.870 107 T HA 0.361 4.700 4.350 -0.018 0.000 0.277 107 T C 0.647 175.286 174.700 -0.103 0.000 1.000 107 T CA -0.614 61.426 62.100 -0.100 0.000 0.982 107 T CB 1.461 70.320 68.868 -0.016 0.000 1.249 107 T HN -0.198 nan 8.240 nan 0.000 0.589 108 D N -0.257 120.079 120.400 -0.106 0.000 2.340 108 D HA 0.138 4.767 4.640 -0.018 0.000 0.217 108 D C 0.388 176.648 176.300 -0.067 0.000 1.081 108 D CA -0.131 53.818 54.000 -0.084 0.000 0.842 108 D CB 0.060 40.822 40.800 -0.063 0.000 0.934 108 D HN 0.653 nan 8.370 nan 0.000 0.511 109 E N 0.604 120.779 120.200 -0.042 0.000 2.480 109 E HA 0.032 4.371 4.350 -0.018 0.000 0.258 109 E C -0.099 176.358 176.600 -0.238 0.000 0.984 109 E CA -0.241 56.104 56.400 -0.092 0.000 0.930 109 E CB 0.475 30.174 29.700 -0.002 0.000 0.936 109 E HN 0.155 nan 8.360 nan 0.000 0.466 110 S N 2.835 118.341 115.700 -0.323 0.000 2.614 110 S HA 0.554 5.013 4.470 -0.018 0.000 0.265 110 S C 1.031 175.162 174.600 -0.782 0.000 1.303 110 S CA -0.142 57.806 58.200 -0.419 0.000 1.000 110 S CB 1.531 64.565 63.200 -0.277 0.000 0.935 110 S HN 0.966 nan 8.310 nan 0.000 0.551 111 G N -0.295 108.085 108.800 -0.699 0.000 2.184 111 G HA2 -0.142 3.807 3.960 -0.018 0.000 0.206 111 G HA3 -0.142 3.807 3.960 -0.018 0.000 0.206 111 G C -0.202 174.180 174.900 -0.863 0.000 0.995 111 G CA -0.164 44.453 45.100 -0.805 0.000 0.651 111 G HN 0.644 nan 8.290 nan 0.000 0.511 112 F N -0.504 119.275 119.950 -0.285 0.000 2.631 112 F HA 0.551 5.068 4.527 -0.017 0.000 0.350 112 F C 1.405 177.077 175.800 -0.212 0.000 1.080 112 F CA -1.157 56.675 58.000 -0.280 0.000 1.026 112 F CB 0.631 39.442 39.000 -0.316 0.000 1.347 112 F HN -0.200 nan 8.300 nan 0.000 0.501 113 N N 0.430 119.146 118.700 0.026 0.000 2.166 113 N HA -0.158 4.572 4.740 -0.018 0.000 0.186 113 N C 0.832 176.313 175.510 -0.049 0.000 1.019 113 N CA 1.679 54.697 53.050 -0.053 0.000 0.856 113 N CB -0.236 38.197 38.487 -0.091 0.000 0.993 113 N HN 0.687 nan 8.380 nan 0.000 0.426 114 D N -1.170 119.216 120.400 -0.023 0.000 2.943 114 D HA 0.147 4.776 4.640 -0.018 0.000 0.282 114 D C 0.016 176.293 176.300 -0.038 0.000 1.148 114 D CA 0.617 54.593 54.000 -0.040 0.000 1.006 114 D CB 0.220 40.989 40.800 -0.052 0.000 1.168 114 D HN -0.097 nan 8.370 nan 0.000 0.450 115 S N -0.933 114.767 115.700 0.001 0.000 3.587 115 S HA -0.136 4.323 4.470 -0.018 0.000 0.337 115 S C -0.561 174.002 174.600 -0.062 0.000 1.119 115 S CA 0.359 58.550 58.200 -0.016 0.000 0.976 115 S CB -1.345 61.800 63.200 -0.093 0.000 0.922 115 S HN 0.267 nan 8.310 nan 0.000 0.503 116 V N 1.301 121.168 119.914 -0.078 0.000 2.334 116 V HA 0.698 4.807 4.120 -0.018 0.000 0.281 116 V C 0.633 176.630 176.094 -0.160 0.000 1.016 116 V CA -0.411 61.831 62.300 -0.096 0.000 0.832 116 V CB 1.175 32.951 31.823 -0.079 0.000 0.999 116 V HN 0.609 nan 8.190 nan 0.000 0.439 117 A N 4.117 126.805 122.820 -0.220 0.000 2.531 117 A HA 0.284 4.594 4.320 -0.018 0.000 0.236 117 A C 1.058 178.362 177.584 -0.465 0.000 1.062 117 A CA 0.603 52.389 52.037 -0.418 0.000 0.760 117 A CB -0.534 18.037 19.000 -0.714 0.000 0.995 117 A HN 1.375 nan 8.150 nan 0.000 0.501 118 N N -0.139 118.302 118.700 -0.431 0.000 2.716 118 N HA -0.201 4.528 4.740 -0.018 0.000 0.250 118 N C 0.231 175.638 175.510 -0.170 0.000 1.033 118 N CA 1.336 54.214 53.050 -0.286 0.000 0.727 118 N CB -0.781 37.545 38.487 -0.269 0.000 0.950 118 N HN 0.864 nan 8.380 nan 0.000 0.541 119 N N -0.996 117.579 118.700 -0.207 0.000 2.177 119 N HA 0.245 4.974 4.740 -0.018 0.000 0.218 119 N C 1.255 176.669 175.510 -0.160 0.000 1.182 119 N CA 0.679 53.647 53.050 -0.136 0.000 0.882 119 N CB 0.071 38.494 38.487 -0.106 0.000 1.052 119 N HN 0.437 nan 8.380 nan 0.000 0.519 120 G N 0.529 109.162 108.800 -0.279 0.000 2.179 120 G HA2 -0.259 3.690 3.960 -0.018 0.000 0.260 120 G HA3 -0.259 3.690 3.960 -0.018 0.000 0.260 120 G C -0.227 174.500 174.900 -0.287 0.000 0.977 120 G CA 0.381 45.327 45.100 -0.257 0.000 0.641 120 G HN 0.397 nan 8.290 nan 0.000 0.533 121 I N 1.450 121.824 120.570 -0.325 0.000 2.330 121 I HA 0.436 4.595 4.170 -0.018 0.000 0.286 121 I C -0.137 175.820 176.117 -0.267 0.000 1.025 121 I CA -0.898 60.303 61.300 -0.165 0.000 1.197 121 I CB 0.488 38.432 38.000 -0.093 0.000 1.358 121 I HN -0.049 nan 8.210 nan 0.000 0.467 122 F N 3.980 123.932 119.950 0.004 0.000 2.410 122 F HA 0.254 4.772 4.527 -0.015 0.000 0.348 122 F C 0.863 176.644 175.800 -0.032 0.000 1.106 122 F CA -0.521 57.481 58.000 0.003 0.000 1.163 122 F CB 0.447 39.466 39.000 0.033 0.000 1.129 122 F HN 0.382 nan 8.300 nan 0.000 0.516 123 D N 2.347 122.814 120.400 0.111 0.000 2.304 123 D HA 0.296 4.925 4.640 -0.018 0.000 0.250 123 D C -0.600 175.730 176.300 0.050 0.000 1.107 123 D CA 0.071 54.084 54.000 0.021 0.000 0.885 123 D CB 2.159 42.932 40.800 -0.046 0.000 1.192 123 D HN 0.129 nan 8.370 nan 0.000 0.436 124 V N 4.085 123.973 119.914 -0.043 0.000 2.378 124 V HA 0.350 4.459 4.120 -0.018 0.000 0.288 124 V C -0.624 175.478 176.094 0.014 0.000 1.016 124 V CA -0.615 61.651 62.300 -0.056 0.000 0.840 124 V CB 0.307 32.074 31.823 -0.094 0.000 0.994 124 V HN 0.453 nan 8.190 nan 0.000 0.431 125 Y N 3.312 123.535 120.300 -0.129 0.000 2.677 125 Y HA 0.892 5.432 4.550 -0.016 0.000 0.334 125 Y C -1.135 174.844 175.900 0.132 0.000 1.154 125 Y CA -1.697 56.352 58.100 -0.085 0.000 1.070 125 Y CB 1.907 40.087 38.460 -0.467 0.000 1.294 125 Y HN 0.349 nan 8.280 nan 0.000 0.475 126 V N 1.418 121.565 119.914 0.388 0.000 2.876 126 V HA 0.689 4.798 4.120 -0.018 0.000 0.312 126 V C -1.295 175.084 176.094 0.476 0.000 1.085 126 V CA -0.991 61.535 62.300 0.377 0.000 0.945 126 V CB 2.127 34.168 31.823 0.362 0.000 1.017 126 V HN 0.894 nan 8.190 nan 0.000 0.428 127 R N 5.411 126.181 120.500 0.450 0.000 2.480 127 R HA 0.705 5.034 4.340 -0.018 0.000 0.306 127 R C -1.513 174.986 176.300 0.331 0.000 0.958 127 R CA -0.552 55.796 56.100 0.414 0.000 0.861 127 R CB 1.800 32.371 30.300 0.451 0.000 1.171 127 R HN 0.643 nan 8.270 nan 0.000 0.445 128 L N 2.804 124.220 121.223 0.321 0.000 2.362 128 L HA 0.546 4.875 4.340 -0.018 0.000 0.275 128 L C -0.058 176.925 176.870 0.187 0.000 0.998 128 L CA -0.852 54.132 54.840 0.239 0.000 0.820 128 L CB 2.201 44.401 42.059 0.236 0.000 1.270 128 L HN 0.395 nan 8.230 nan 0.000 0.415 129 R N 3.848 124.426 120.500 0.130 0.000 2.196 129 R HA 0.217 4.546 4.340 -0.018 0.000 0.340 129 R C 0.138 176.482 176.300 0.072 0.000 1.043 129 R CA -0.265 55.895 56.100 0.099 0.000 0.883 129 R CB 0.473 30.819 30.300 0.075 0.000 1.078 129 R HN 0.809 nan 8.270 nan 0.000 0.462 130 N N 1.657 120.404 118.700 0.077 0.000 2.294 130 N HA -0.068 4.661 4.740 -0.018 0.000 0.248 130 N C 0.635 176.167 175.510 0.038 0.000 1.300 130 N CA -0.028 53.055 53.050 0.054 0.000 0.925 130 N CB 0.588 39.114 38.487 0.066 0.000 1.188 130 N HN 0.516 nan 8.380 nan 0.000 0.512 131 T N -3.279 111.292 114.554 0.027 0.000 3.025 131 T HA -0.079 4.261 4.350 -0.018 0.000 0.270 131 T C 1.362 176.077 174.700 0.025 0.000 1.126 131 T CA 0.771 62.884 62.100 0.022 0.000 1.105 131 T CB -0.337 68.541 68.868 0.016 0.000 0.884 131 T HN 0.458 nan 8.240 nan 0.000 0.522 132 S N 0.290 116.009 115.700 0.031 0.000 2.575 132 S HA 0.460 4.919 4.470 -0.018 0.000 0.215 132 S C 1.695 176.315 174.600 0.034 0.000 0.966 132 S CA 0.163 58.382 58.200 0.031 0.000 0.911 132 S CB -0.090 63.130 63.200 0.033 0.000 0.780 132 S HN 0.953 nan 8.310 nan 0.000 0.514 133 G N 1.984 110.806 108.800 0.037 0.000 2.143 133 G HA2 -0.238 3.712 3.960 -0.018 0.000 0.249 133 G HA3 -0.238 3.712 3.960 -0.018 0.000 0.249 133 G C -0.334 174.596 174.900 0.049 0.000 0.981 133 G CA -0.282 44.842 45.100 0.039 0.000 0.665 133 G HN 0.564 nan 8.290 nan 0.000 0.528 134 N N 0.504 119.238 118.700 0.057 0.000 2.399 134 N HA 0.486 5.215 4.740 -0.018 0.000 0.295 134 N C -0.409 175.155 175.510 0.090 0.000 1.048 134 N CA -0.727 52.363 53.050 0.067 0.000 0.886 134 N CB 1.261 39.784 38.487 0.060 0.000 1.185 134 N HN 0.321 nan 8.380 nan 0.000 0.487 135 E N 1.325 121.587 120.200 0.102 0.000 2.313 135 E HA 0.106 4.445 4.350 -0.018 0.000 0.276 135 E C -0.674 176.018 176.600 0.152 0.000 1.031 135 E CA 0.080 56.563 56.400 0.139 0.000 0.857 135 E CB 1.069 30.860 29.700 0.153 0.000 1.040 135 E HN 0.445 nan 8.360 nan 0.000 0.408 136 E N 2.649 122.975 120.200 0.210 0.000 2.176 136 E HA 0.176 4.515 4.350 -0.018 0.000 0.267 136 E C -0.709 176.052 176.600 0.269 0.000 0.893 136 E CA -0.666 55.875 56.400 0.235 0.000 0.761 136 E CB 1.561 31.465 29.700 0.339 0.000 1.133 136 E HN 0.339 nan 8.360 nan 0.000 0.409 137 K N 2.321 122.826 120.400 0.176 0.000 2.156 137 K HA 0.619 4.928 4.320 -0.018 0.000 0.250 137 K C -1.149 175.512 176.600 0.101 0.000 0.955 137 K CA -0.675 55.743 56.287 0.219 0.000 0.855 137 K CB 1.615 34.257 32.500 0.236 0.000 1.101 137 K HN 0.376 nan 8.250 nan 0.000 0.434 138 F N 0.942 120.871 119.950 -0.035 0.000 2.588 138 F HA 0.436 4.952 4.527 -0.018 0.000 0.318 138 F C -1.307 174.525 175.800 0.052 0.000 1.155 138 F CA -0.456 57.411 58.000 -0.223 0.000 0.967 138 F CB 2.014 40.492 39.000 -0.870 0.000 1.236 138 F HN 0.861 nan 8.300 nan 0.000 0.455 139 A N 6.356 129.076 122.820 -0.167 0.000 2.409 139 A HA 0.509 4.818 4.320 -0.018 0.000 0.262 139 A C 0.023 177.654 177.584 0.079 0.000 1.113 139 A CA -0.182 51.861 52.037 0.010 0.000 0.790 139 A CB 0.365 19.337 19.000 -0.047 0.000 1.046 139 A HN 0.983 nan 8.150 nan 0.000 0.496 140 L N 2.162 123.472 121.223 0.145 0.000 2.388 140 L HA 0.419 4.748 4.340 -0.018 0.000 0.209 140 L C 1.277 178.106 176.870 -0.068 0.000 1.061 140 L CA 0.784 55.745 54.840 0.201 0.000 0.834 140 L CB 0.006 42.249 42.059 0.308 0.000 1.029 140 L HN 0.875 nan 8.230 nan 0.000 0.473 141 G N -0.617 107.948 108.800 -0.392 0.000 2.341 141 G HA2 0.424 4.374 3.960 -0.018 0.000 0.299 141 G HA3 0.424 4.374 3.960 -0.018 0.000 0.299 141 G C -1.394 173.044 174.900 -0.769 0.000 1.274 141 G CA 0.192 44.726 45.100 -0.944 0.000 0.853 141 G HN -0.047 nan 8.290 nan 0.000 0.493 142 T N -2.185 111.893 114.554 -0.794 0.000 2.896 142 T HA 0.793 5.132 4.350 -0.018 0.000 0.297 142 T C -0.291 174.305 174.700 -0.174 0.000 1.108 142 T CA -0.211 61.691 62.100 -0.330 0.000 1.004 142 T CB 1.944 70.712 68.868 -0.166 0.000 1.159 142 T HN 1.825 nan 8.240 nan 0.000 0.499 143 M N -0.031 119.611 119.600 0.070 0.000 2.603 143 M HA 0.682 5.151 4.480 -0.018 0.000 0.275 143 M C -1.187 175.282 176.300 0.283 0.000 1.226 143 M CA -0.872 54.553 55.300 0.209 0.000 0.870 143 M CB 2.019 34.813 32.600 0.324 0.000 1.716 143 M HN 0.812 nan 8.290 nan 0.000 0.482 144 T N -1.266 113.439 114.554 0.252 0.000 2.950 144 T HA 0.501 4.840 4.350 -0.018 0.000 0.288 144 T C 0.045 174.901 174.700 0.260 0.000 1.035 144 T CA -0.695 61.577 62.100 0.287 0.000 1.028 144 T CB 1.690 70.661 68.868 0.172 0.000 1.109 144 T HN 0.775 nan 8.240 nan 0.000 0.514 145 S N 0.122 115.995 115.700 0.289 0.000 2.575 145 S HA 0.405 4.864 4.470 -0.018 0.000 0.295 145 S C 1.617 176.277 174.600 0.100 0.000 1.267 145 S CA 1.068 59.357 58.200 0.148 0.000 1.074 145 S CB -1.037 62.268 63.200 0.175 0.000 0.829 145 S HN 2.006 nan 8.310 nan 0.000 0.497 146 G N 3.722 112.558 108.800 0.061 0.000 2.232 146 G HA2 -0.176 3.773 3.960 -0.018 0.000 0.226 146 G HA3 -0.176 3.773 3.960 -0.018 0.000 0.226 146 G C -0.033 174.908 174.900 0.068 0.000 0.996 146 G CA 0.125 45.259 45.100 0.056 0.000 0.626 146 G HN 0.683 nan 8.290 nan 0.000 0.509 147 E N 0.537 120.800 120.200 0.105 0.000 2.369 147 E HA 0.569 4.908 4.350 -0.018 0.000 0.255 147 E C -0.233 176.447 176.600 0.133 0.000 1.172 147 E CA 0.363 56.842 56.400 0.132 0.000 0.932 147 E CB 0.748 30.562 29.700 0.190 0.000 1.040 147 E HN 0.168 nan 8.360 nan 0.000 0.454 148 T N 1.280 115.910 114.554 0.126 0.000 2.900 148 T HA 0.556 4.895 4.350 -0.018 0.000 0.295 148 T C -1.024 173.731 174.700 0.091 0.000 1.044 148 T CA -0.712 61.417 62.100 0.049 0.000 0.995 148 T CB 0.548 69.401 68.868 -0.025 0.000 1.072 148 T HN 0.421 nan 8.240 nan 0.000 0.473 149 F N 0.083 119.942 119.950 -0.152 0.000 2.664 149 F HA 0.788 5.306 4.527 -0.015 0.000 0.317 149 F C -0.912 174.724 175.800 -0.274 0.000 1.108 149 F CA -1.388 56.401 58.000 -0.350 0.000 0.957 149 F CB 1.322 39.818 39.000 -0.840 0.000 1.365 149 F HN 0.436 nan 8.300 nan 0.000 0.475 150 N N 1.081 119.709 118.700 -0.120 0.000 2.438 150 N HA 0.564 5.293 4.740 -0.018 0.000 0.282 150 N C -1.822 173.694 175.510 0.010 0.000 1.037 150 N CA -0.488 52.485 53.050 -0.128 0.000 0.942 150 N CB 1.448 39.889 38.487 -0.077 0.000 1.136 150 N HN 0.829 nan 8.380 nan 0.000 0.481 151 L N 2.973 124.166 121.223 -0.051 0.000 2.362 151 L HA 0.609 4.938 4.340 -0.018 0.000 0.275 151 L C -1.024 175.871 176.870 0.041 0.000 0.998 151 L CA -0.529 54.374 54.840 0.104 0.000 0.820 151 L CB 1.328 43.488 42.059 0.168 0.000 1.270 151 L HN 0.621 nan 8.230 nan 0.000 0.415 152 R N 3.946 124.497 120.500 0.085 0.000 2.514 152 R HA 0.765 5.094 4.340 -0.018 0.000 0.296 152 R C -2.055 174.297 176.300 0.087 0.000 1.012 152 R CA -0.542 55.579 56.100 0.036 0.000 0.897 152 R CB 1.814 32.109 30.300 -0.009 0.000 1.184 152 R HN 0.535 nan 8.270 nan 0.000 0.440 153 V N 5.155 125.131 119.914 0.103 0.000 2.409 153 V HA 0.496 4.606 4.120 -0.018 0.000 0.291 153 V C -0.644 175.428 176.094 -0.035 0.000 1.020 153 V CA -0.736 61.619 62.300 0.092 0.000 0.848 153 V CB 1.857 33.790 31.823 0.184 0.000 0.990 153 V HN 0.488 nan 8.190 nan 0.000 0.430 154 V N 3.900 123.775 119.914 -0.065 0.000 2.487 154 V HA 0.491 4.600 4.120 -0.018 0.000 0.298 154 V C -0.397 175.570 176.094 -0.211 0.000 1.028 154 V CA -0.704 61.479 62.300 -0.196 0.000 0.860 154 V CB 2.064 33.772 31.823 -0.191 0.000 0.991 154 V HN 0.900 nan 8.190 nan 0.000 0.427 155 N N 3.438 121.940 118.700 -0.329 0.000 2.558 155 N HA 0.222 4.951 4.740 -0.018 0.000 0.242 155 N C -0.577 174.670 175.510 -0.438 0.000 0.979 155 N CA -0.266 52.584 53.050 -0.333 0.000 0.931 155 N CB 0.833 39.111 38.487 -0.347 0.000 1.122 155 N HN 0.595 nan 8.380 nan 0.000 0.508 156 N N 3.729 122.263 118.700 -0.277 0.000 2.918 156 N HA 0.108 4.838 4.740 -0.018 0.000 0.247 156 N C -0.950 174.568 175.510 0.014 0.000 1.117 156 N CA -0.170 52.798 53.050 -0.137 0.000 1.005 156 N CB -0.652 37.870 38.487 0.058 0.000 1.297 156 N HN 0.484 nan 8.380 nan 0.000 0.513 157 Y N 0.752 121.060 120.300 0.014 0.000 3.108 157 Y HA -0.261 4.279 4.550 -0.017 0.000 0.208 157 Y C 1.612 177.499 175.900 -0.021 0.000 1.245 157 Y CA 1.205 59.312 58.100 0.013 0.000 1.171 157 Y CB -1.589 36.897 38.460 0.043 0.000 1.331 157 Y HN 0.655 nan 8.280 nan 0.000 0.534 158 G N -1.500 107.308 108.800 0.013 0.000 2.259 158 G HA2 -0.225 3.724 3.960 -0.018 0.000 0.217 158 G HA3 -0.225 3.724 3.960 -0.018 0.000 0.217 158 G C -0.276 174.596 174.900 -0.047 0.000 1.001 158 G CA -0.122 44.970 45.100 -0.013 0.000 0.627 158 G HN 0.362 nan 8.290 nan 0.000 0.501 159 D N 1.546 121.920 120.400 -0.042 0.000 2.412 159 D HA 0.516 5.146 4.640 -0.018 0.000 0.224 159 D C 0.190 176.423 176.300 -0.112 0.000 1.093 159 D CA -0.069 53.891 54.000 -0.067 0.000 0.850 159 D CB 1.848 42.627 40.800 -0.034 0.000 1.046 159 D HN 0.192 nan 8.370 nan 0.000 0.507 160 V N 2.428 122.263 119.914 -0.131 0.000 2.439 160 V HA 0.294 4.403 4.120 -0.018 0.000 0.282 160 V C 0.411 176.432 176.094 -0.122 0.000 1.039 160 V CA -0.505 61.717 62.300 -0.131 0.000 0.913 160 V CB 1.731 33.483 31.823 -0.117 0.000 0.983 160 V HN 0.444 nan 8.190 nan 0.000 0.460 161 E N 3.828 123.975 120.200 -0.088 0.000 2.293 161 E HA 0.704 5.043 4.350 -0.018 0.000 0.270 161 E C -2.073 174.530 176.600 0.005 0.000 0.879 161 E CA -0.553 55.800 56.400 -0.079 0.000 0.756 161 E CB 2.494 32.142 29.700 -0.087 0.000 1.208 161 E HN 0.420 nan 8.360 nan 0.000 0.428 162 V N 2.850 122.794 119.914 0.050 0.000 2.588 162 V HA 0.487 4.596 4.120 -0.018 0.000 0.304 162 V C -0.623 175.548 176.094 0.129 0.000 1.042 162 V CA -0.596 61.777 62.300 0.122 0.000 0.877 162 V CB 2.124 34.063 31.823 0.194 0.000 0.996 162 V HN 0.791 nan 8.190 nan 0.000 0.425 163 T N 3.474 118.107 114.554 0.131 0.000 2.848 163 T HA 0.848 5.188 4.350 -0.018 0.000 0.285 163 T C -0.494 174.305 174.700 0.166 0.000 0.995 163 T CA -0.391 61.790 62.100 0.135 0.000 0.970 163 T CB 1.721 70.639 68.868 0.084 0.000 0.976 163 T HN 1.101 nan 8.240 nan 0.000 0.441 164 A N 1.783 124.728 122.820 0.208 0.000 2.566 164 A HA 0.706 5.015 4.320 -0.018 0.000 0.297 164 A C -0.537 177.226 177.584 0.298 0.000 1.059 164 A CA -0.858 51.289 52.037 0.184 0.000 0.691 164 A CB 0.356 19.488 19.000 0.220 0.000 1.282 164 A HN 0.832 nan 8.150 nan 0.000 0.401 165 F N 0.597 120.624 119.950 0.129 0.000 3.084 165 F HA -0.217 4.300 4.527 -0.017 0.000 0.286 165 F C 1.734 177.587 175.800 0.088 0.000 0.855 165 F CA 1.701 59.756 58.000 0.091 0.000 1.091 165 F CB -1.405 37.618 39.000 0.039 0.000 1.177 165 F HN 2.253 nan 8.300 nan 0.000 0.542 166 G N -0.432 108.488 108.800 0.199 0.000 2.184 166 G HA2 -0.370 3.579 3.960 -0.018 0.000 0.264 166 G HA3 -0.370 3.579 3.960 -0.018 0.000 0.264 166 G C 0.062 175.063 174.900 0.169 0.000 0.975 166 G CA 0.294 45.486 45.100 0.154 0.000 0.642 166 G HN 0.635 nan 8.290 nan 0.000 0.536 167 N N 0.427 119.262 118.700 0.224 0.000 2.421 167 N HA 0.588 5.317 4.740 -0.018 0.000 0.285 167 N C -0.583 175.052 175.510 0.208 0.000 1.027 167 N CA -0.157 53.034 53.050 0.236 0.000 0.918 167 N CB 1.244 39.915 38.487 0.306 0.000 1.152 167 N HN 0.148 nan 8.380 nan 0.000 0.485 168 S N 1.648 117.435 115.700 0.146 0.000 2.536 168 S HA 0.587 5.046 4.470 -0.018 0.000 0.298 168 S C -1.295 173.284 174.600 -0.035 0.000 1.083 168 S CA -0.618 57.626 58.200 0.073 0.000 0.995 168 S CB 1.180 64.404 63.200 0.041 0.000 1.058 168 S HN 0.496 nan 8.310 nan 0.000 0.488 169 F N 0.752 120.536 119.950 -0.277 0.000 2.615 169 F HA 0.687 5.203 4.527 -0.019 0.000 0.312 169 F C -0.325 175.348 175.800 -0.212 0.000 1.119 169 F CA 0.000 57.713 58.000 -0.479 0.000 0.979 169 F CB 1.504 39.902 39.000 -1.004 0.000 1.266 169 F HN 0.780 nan 8.300 nan 0.000 0.444 170 G N 5.474 113.674 108.800 -0.999 0.000 2.703 170 G HA2 0.636 4.585 3.960 -0.018 0.000 0.294 170 G HA3 0.636 4.585 3.960 -0.018 0.000 0.294 170 G C -2.039 172.444 174.900 -0.695 0.000 1.451 170 G CA -0.493 44.192 45.100 -0.693 0.000 0.869 170 G HN 1.158 nan 8.290 nan 0.000 0.516 171 I N -1.740 118.562 120.570 -0.448 0.000 3.093 171 I HA 0.753 4.912 4.170 -0.018 0.000 0.308 171 I C -2.870 173.160 176.117 -0.147 0.000 1.303 171 I CA -2.854 58.281 61.300 -0.275 0.000 0.975 171 I CB 2.781 40.642 38.000 -0.231 0.000 1.286 171 I HN 0.342 nan 8.210 nan 0.000 0.459 172 P HA 0.230 nan 4.420 nan 0.000 0.275 172 P C -0.489 176.788 177.300 -0.038 0.000 1.227 172 P CA -0.117 62.951 63.100 -0.053 0.000 0.781 172 P CB 1.637 33.320 31.700 -0.029 0.000 0.906 173 V N -0.396 119.497 119.914 -0.035 0.000 3.096 173 V HA 0.497 4.607 4.120 -0.018 0.000 0.319 173 V C 0.208 176.298 176.094 -0.006 0.000 1.103 173 V CA -1.348 60.942 62.300 -0.017 0.000 1.016 173 V CB 1.180 32.986 31.823 -0.029 0.000 1.090 173 V HN 0.518 nan 8.190 nan 0.000 0.449 174 E N 1.153 121.357 120.200 0.007 0.000 2.417 174 E HA 0.065 4.404 4.350 -0.018 0.000 0.261 174 E C -0.656 175.947 176.600 0.003 0.000 1.000 174 E CA -0.205 56.201 56.400 0.010 0.000 0.919 174 E CB 0.566 30.276 29.700 0.017 0.000 0.955 174 E HN 0.842 nan 8.360 nan 0.000 0.455 175 D N 3.039 123.444 120.400 0.008 0.000 2.341 175 D HA 0.120 4.749 4.640 -0.018 0.000 0.245 175 D C -1.049 175.261 176.300 0.017 0.000 1.106 175 D CA 0.128 54.135 54.000 0.012 0.000 0.905 175 D CB 0.889 41.700 40.800 0.019 0.000 1.202 175 D HN 0.386 nan 8.370 nan 0.000 0.426 176 D N 0.558 120.973 120.400 0.025 0.000 2.964 176 D HA 0.046 4.675 4.640 -0.018 0.000 0.234 176 D C 0.594 176.927 176.300 0.054 0.000 1.223 176 D CA -0.365 53.656 54.000 0.034 0.000 0.889 176 D CB 1.697 42.513 40.800 0.027 0.000 1.609 176 D HN 0.314 nan 8.370 nan 0.000 0.523 177 S N 2.871 118.603 115.700 0.054 0.000 2.419 177 S HA -0.146 4.314 4.470 -0.018 0.000 0.233 177 S C 0.828 175.476 174.600 0.080 0.000 1.016 177 S CA 0.879 59.116 58.200 0.061 0.000 0.974 177 S CB 0.098 63.328 63.200 0.050 0.000 0.786 177 S HN 0.501 nan 8.310 nan 0.000 0.492 178 Q N 2.128 121.989 119.800 0.102 0.000 2.318 178 Q HA 0.332 4.662 4.340 -0.018 0.000 0.371 178 Q C -0.288 175.855 176.000 0.238 0.000 0.896 178 Q CA -0.103 55.783 55.803 0.138 0.000 1.134 178 Q CB 0.900 29.708 28.738 0.117 0.000 1.329 178 Q HN 0.689 nan 8.270 nan 0.000 0.413 179 S N 0.687 116.514 115.700 0.211 0.000 2.593 179 S HA 0.555 5.014 4.470 -0.018 0.000 0.269 179 S C -0.135 174.708 174.600 0.405 0.000 1.334 179 S CA -0.286 58.064 58.200 0.250 0.000 1.015 179 S CB 0.435 63.726 63.200 0.151 0.000 0.912 179 S HN 0.346 nan 8.310 nan 0.000 0.541 180 Y N -1.168 119.259 120.300 0.212 0.000 2.521 180 Y HA 0.675 5.214 4.550 -0.019 0.000 0.332 180 Y C -1.258 174.787 175.900 0.241 0.000 1.121 180 Y CA -1.759 56.467 58.100 0.210 0.000 1.037 180 Y CB 0.327 38.862 38.460 0.124 0.000 1.330 180 Y HN 0.648 nan 8.280 nan 0.000 0.452 181 F N 4.045 124.087 119.950 0.153 0.000 2.375 181 F HA 0.707 5.223 4.527 -0.019 0.000 0.333 181 F C -0.710 175.132 175.800 0.070 0.000 1.104 181 F CA -0.447 57.504 58.000 -0.082 0.000 1.149 181 F CB 0.982 39.941 39.000 -0.069 0.000 1.190 181 F HN 0.598 nan 8.300 nan 0.000 0.533 182 K N 5.975 125.799 120.400 -0.959 0.000 2.502 182 K HA 0.568 4.877 4.320 -0.018 0.000 0.257 182 K C -1.769 174.200 176.600 -1.053 0.000 0.938 182 K CA -0.733 55.140 56.287 -0.690 0.000 0.819 182 K CB 2.737 34.983 32.500 -0.424 0.000 1.333 182 K HN 0.552 nan 8.250 nan 0.000 0.434 183 F N -1.714 117.670 119.950 -0.944 0.000 2.654 183 F HA 0.799 5.314 4.527 -0.020 0.000 0.308 183 F C -0.020 175.254 175.800 -0.877 0.000 1.108 183 F CA -0.350 57.088 58.000 -0.937 0.000 0.957 183 F CB 1.576 39.883 39.000 -1.155 0.000 1.309 183 F HN 0.738 nan 8.300 nan 0.000 0.446 184 G N 1.871 110.111 108.800 -0.934 0.000 2.350 184 G HA2 0.202 4.151 3.960 -0.018 0.000 0.085 184 G HA3 0.202 4.151 3.960 -0.018 0.000 0.085 184 G C -2.084 172.342 174.900 -0.790 0.000 1.159 184 G CA -0.306 43.788 45.100 -1.677 0.000 1.146 184 G HN 1.032 nan 8.290 nan 0.000 0.449 185 N N -0.287 118.123 118.700 -0.482 0.000 2.581 185 N HA 0.428 5.157 4.740 -0.018 0.000 0.279 185 N C -1.905 173.604 175.510 -0.002 0.000 1.124 185 N CA -0.546 52.422 53.050 -0.136 0.000 0.833 185 N CB 1.159 39.659 38.487 0.021 0.000 1.338 185 N HN 0.554 nan 8.380 nan 0.000 0.533 186 Y N 4.833 125.034 120.300 -0.166 0.000 2.717 186 Y HA 0.451 4.990 4.550 -0.018 0.000 0.329 186 Y C -1.049 174.815 175.900 -0.060 0.000 1.017 186 Y CA -1.470 56.563 58.100 -0.111 0.000 1.275 186 Y CB 0.103 38.467 38.460 -0.159 0.000 1.109 186 Y HN 0.435 nan 8.280 nan 0.000 0.511 187 L N 6.292 127.587 121.223 0.120 0.000 2.418 187 L HA 0.231 4.560 4.340 -0.018 0.000 0.274 187 L C -0.324 176.558 176.870 0.020 0.000 1.135 187 L CA 0.300 55.129 54.840 -0.018 0.000 0.870 187 L CB 0.439 42.389 42.059 -0.180 0.000 1.154 187 L HN 0.478 nan 8.230 nan 0.000 0.462 188 Q N 3.275 123.056 119.800 -0.033 0.000 2.279 188 Q HA 0.137 4.467 4.340 -0.018 0.000 0.256 188 Q C -0.043 176.061 176.000 0.174 0.000 0.937 188 Q CA -0.020 55.758 55.803 -0.041 0.000 0.933 188 Q CB 1.313 30.006 28.738 -0.075 0.000 1.189 188 Q HN 0.649 nan 8.270 nan 0.000 0.417 189 S N 3.617 119.327 115.700 0.018 0.000 3.072 189 S HA 0.155 4.615 4.470 -0.018 0.000 0.306 189 S C -0.444 174.132 174.600 -0.040 0.000 1.207 189 S CA -0.105 58.003 58.200 -0.153 0.000 1.008 189 S CB -0.123 62.891 63.200 -0.310 0.000 1.390 189 S HN 0.502 nan 8.310 nan 0.000 0.523 190 Q N 2.709 122.524 119.800 0.025 0.000 2.340 190 Q HA 0.213 4.543 4.340 -0.018 0.000 0.276 190 Q C -1.702 174.328 176.000 0.049 0.000 1.048 190 Q CA -0.786 55.037 55.803 0.033 0.000 0.832 190 Q CB 1.489 30.254 28.738 0.045 0.000 1.373 190 Q HN 0.584 nan 8.270 nan 0.000 0.409 191 D N 4.279 124.706 120.400 0.046 0.000 2.371 191 D HA 0.064 4.693 4.640 -0.018 0.000 0.256 191 D C -1.539 174.794 176.300 0.056 0.000 1.193 191 D CA -1.434 52.609 54.000 0.072 0.000 0.881 191 D CB 1.473 42.324 40.800 0.085 0.000 1.143 191 D HN 0.371 nan 8.370 nan 0.000 0.473 192 P HA -0.162 nan 4.420 nan 0.000 0.220 192 P C 0.876 178.067 177.300 -0.183 0.000 1.148 192 P CA 1.021 64.055 63.100 -0.110 0.000 0.803 192 P CB 0.176 31.747 31.700 -0.215 0.000 0.782 193 Y N 1.054 121.357 120.300 0.004 0.000 2.201 193 Y HA -0.073 4.467 4.550 -0.018 0.000 0.292 193 Y C 2.892 178.787 175.900 -0.008 0.000 1.119 193 Y CA 2.188 60.284 58.100 -0.006 0.000 1.127 193 Y CB -1.361 37.094 38.460 -0.008 0.000 1.019 193 Y HN 0.049 nan 8.280 nan 0.000 0.514 194 T N -2.942 111.712 114.554 0.166 0.000 3.057 194 T HA 0.094 4.434 4.350 -0.018 0.000 0.254 194 T C 1.043 175.773 174.700 0.050 0.000 1.094 194 T CA 0.590 62.741 62.100 0.086 0.000 1.088 194 T CB -0.318 68.590 68.868 0.067 0.000 0.934 194 T HN 0.356 nan 8.240 nan 0.000 0.497 195 L N 0.017 121.268 121.223 0.047 0.000 4.759 195 L HA -0.137 4.192 4.340 -0.018 0.000 0.419 195 L C -0.856 176.034 176.870 0.033 0.000 1.093 195 L CA 0.482 55.341 54.840 0.033 0.000 1.037 195 L CB -2.071 40.000 42.059 0.021 0.000 2.095 195 L HN 0.403 nan 8.230 nan 0.000 0.739 196 D N 2.017 122.437 120.400 0.034 0.000 2.350 196 D HA 0.244 4.874 4.640 -0.018 0.000 0.249 196 D C 0.616 176.931 176.300 0.025 0.000 1.119 196 D CA 0.043 54.059 54.000 0.027 0.000 0.886 196 D CB 0.921 41.733 40.800 0.021 0.000 1.195 196 D HN 0.140 nan 8.370 nan 0.000 0.437 197 K N 0.911 121.327 120.400 0.025 0.000 2.350 197 K HA 0.213 4.522 4.320 -0.018 0.000 0.279 197 K C -0.184 176.423 176.600 0.013 0.000 1.027 197 K CA -0.323 55.981 56.287 0.028 0.000 0.969 197 K CB 1.100 33.627 32.500 0.045 0.000 0.954 197 K HN 0.364 nan 8.250 nan 0.000 0.474 198 c N 2.418 121.019 118.600 0.001 0.000 2.435 198 c HA 0.823 5.382 4.570 -0.018 0.000 0.333 198 c C 0.406 174.480 174.090 -0.027 0.000 1.202 198 c CA 0.837 57.143 56.329 -0.039 0.000 1.830 198 c CB -0.224 42.236 42.510 -0.084 0.000 2.326 198 c HN 1.044 nan 8.230 nan 0.000 0.507 199 G N 3.796 112.523 108.800 -0.122 0.000 2.655 199 G HA2 0.053 4.002 3.960 -0.018 0.000 0.680 199 G HA3 0.053 4.002 3.960 -0.018 0.000 0.680 199 G C -1.110 173.625 174.900 -0.276 0.000 1.302 199 G CA -0.058 44.861 45.100 -0.302 0.000 0.872 199 G HN 1.092 nan 8.290 nan 0.000 0.540 200 E N -0.208 119.685 120.200 -0.511 0.000 2.224 200 E HA 0.617 4.957 4.350 -0.018 0.000 0.265 200 E C 0.511 176.954 176.600 -0.262 0.000 0.878 200 E CA -0.311 55.921 56.400 -0.281 0.000 0.759 200 E CB 1.434 30.997 29.700 -0.228 0.000 1.164 200 E HN 1.606 nan 8.360 nan 0.000 0.414 201 A N 2.702 125.529 122.820 0.012 0.000 2.587 201 A HA 0.348 4.658 4.320 -0.018 0.000 0.235 201 A C 1.282 178.916 177.584 0.085 0.000 1.044 201 A CA 1.122 53.254 52.037 0.158 0.000 0.754 201 A CB -0.519 18.561 19.000 0.133 0.000 0.968 201 A HN 1.201 nan 8.150 nan 0.000 0.509 202 G N 1.619 110.527 108.800 0.180 0.000 2.189 202 G HA2 -0.326 3.623 3.960 -0.018 0.000 0.267 202 G HA3 -0.326 3.623 3.960 -0.018 0.000 0.267 202 G C 0.234 175.167 174.900 0.056 0.000 0.975 202 G CA 0.732 45.900 45.100 0.113 0.000 0.644 202 G HN 1.231 nan 8.290 nan 0.000 0.537 203 N N 0.003 118.667 118.700 -0.061 0.000 2.699 203 N HA 0.506 5.235 4.740 -0.018 0.000 0.232 203 N C 1.455 176.854 175.510 -0.185 0.000 1.027 203 N CA 0.475 53.434 53.050 -0.152 0.000 0.920 203 N CB 0.607 38.940 38.487 -0.256 0.000 1.148 203 N HN 0.074 nan 8.380 nan 0.000 0.509 204 S N 3.114 118.880 115.700 0.110 0.000 2.370 204 S HA -0.157 4.302 4.470 -0.018 0.000 0.226 204 S C 1.401 176.147 174.600 0.244 0.000 1.033 204 S CA 1.507 59.934 58.200 0.379 0.000 1.011 204 S CB -0.240 63.215 63.200 0.426 0.000 0.852 204 S HN 0.691 nan 8.310 nan 0.000 0.457 205 N N 0.366 119.122 118.700 0.094 0.000 2.223 205 N HA -0.106 4.623 4.740 -0.018 0.000 0.185 205 N C 1.987 177.435 175.510 -0.103 0.000 1.016 205 N CA 1.270 54.349 53.050 0.049 0.000 0.863 205 N CB -0.153 38.346 38.487 0.021 0.000 0.983 205 N HN 0.628 nan 8.380 nan 0.000 0.429 206 S N 0.431 115.969 115.700 -0.271 0.000 2.383 206 S HA -0.089 4.370 4.470 -0.018 0.000 0.227 206 S C 1.633 175.937 174.600 -0.492 0.000 1.026 206 S CA 0.774 58.730 58.200 -0.407 0.000 0.981 206 S CB -0.540 62.322 63.200 -0.562 0.000 0.818 206 S HN 0.176 nan 8.310 nan 0.000 0.472 207 F N 2.405 122.121 119.950 -0.390 0.000 2.259 207 F HA 0.255 4.771 4.527 -0.018 0.000 0.298 207 F C 2.446 177.686 175.800 -0.933 0.000 1.088 207 F CA 0.606 58.128 58.000 -0.797 0.000 1.358 207 F CB -0.632 37.794 39.000 -0.956 0.000 1.040 207 F HN 0.250 nan 8.300 nan 0.000 0.505 208 K N 0.504 120.634 120.400 -0.451 0.000 2.032 208 K HA -0.210 4.099 4.320 -0.018 0.000 0.209 208 K C 1.851 178.401 176.600 -0.084 0.000 1.048 208 K CA 1.821 57.999 56.287 -0.181 0.000 0.927 208 K CB -0.159 32.484 32.500 0.239 0.000 0.712 208 K HN 0.115 nan 8.250 nan 0.000 0.441 209 N N 0.766 119.399 118.700 -0.113 0.000 2.142 209 N HA -0.134 4.596 4.740 -0.018 0.000 0.186 209 N C 1.927 177.364 175.510 -0.122 0.000 1.023 209 N CA 1.301 54.302 53.050 -0.082 0.000 0.852 209 N CB -0.800 37.633 38.487 -0.089 0.000 0.998 209 N HN 0.279 nan 8.380 nan 0.000 0.424 210 c N 0.392 118.840 118.600 -0.253 0.000 2.413 210 c HA -0.091 4.469 4.570 -0.018 0.000 0.277 210 c C 2.464 176.421 174.090 -0.221 0.000 1.228 210 c CA 0.357 56.510 56.329 -0.294 0.000 1.731 210 c CB -1.464 40.766 42.510 -0.468 0.000 2.042 210 c HN 0.298 nan 8.230 nan 0.000 0.468 211 F N 1.270 121.169 119.950 -0.085 0.000 2.216 211 F HA -0.094 4.424 4.527 -0.016 0.000 0.300 211 F C 2.339 178.145 175.800 0.011 0.000 1.085 211 F CA 1.358 59.336 58.000 -0.038 0.000 1.326 211 F CB -1.099 37.864 39.000 -0.062 0.000 1.027 211 F HN 0.402 nan 8.300 nan 0.000 0.497 212 E N 0.066 120.363 120.200 0.161 0.000 2.051 212 E HA -0.199 4.141 4.350 -0.018 0.000 0.192 212 E C 1.716 178.368 176.600 0.087 0.000 0.991 212 E CA 1.473 57.946 56.400 0.121 0.000 0.799 212 E CB -0.218 29.535 29.700 0.088 0.000 0.748 212 E HN 0.300 nan 8.360 nan 0.000 0.449 213 D N 0.449 120.879 120.400 0.049 0.000 2.219 213 D HA -0.090 4.539 4.640 -0.018 0.000 0.205 213 D C 1.735 178.071 176.300 0.060 0.000 0.970 213 D CA 0.731 54.754 54.000 0.038 0.000 0.851 213 D CB -0.000 40.803 40.800 0.005 0.000 0.943 213 D HN 0.149 nan 8.370 nan 0.000 0.488 214 L N -0.611 120.662 121.223 0.084 0.000 2.554 214 L HA 0.159 4.488 4.340 -0.018 0.000 0.226 214 L C 1.419 178.367 176.870 0.131 0.000 1.137 214 L CA 0.363 55.272 54.840 0.114 0.000 0.863 214 L CB -0.139 42.005 42.059 0.142 0.000 0.985 214 L HN 0.110 nan 8.230 nan 0.000 0.451 215 G N 0.753 109.628 108.800 0.126 0.000 2.160 215 G HA2 -0.249 3.700 3.960 -0.018 0.000 0.251 215 G HA3 -0.249 3.700 3.960 -0.018 0.000 0.251 215 G C 0.204 175.183 174.900 0.132 0.000 1.008 215 G CA -0.287 44.883 45.100 0.117 0.000 0.724 215 G HN 0.178 nan 8.290 nan 0.000 0.514 216 I N 2.719 123.390 120.570 0.169 0.000 2.256 216 I HA 0.240 4.400 4.170 -0.018 0.000 0.294 216 I C 1.649 177.835 176.117 0.116 0.000 1.127 216 I CA 0.837 62.224 61.300 0.146 0.000 1.247 216 I CB -0.352 37.749 38.000 0.168 0.000 1.460 216 I HN 0.283 nan 8.210 nan 0.000 0.511 217 T N 0.762 115.374 114.554 0.097 0.000 3.054 217 T HA 0.226 4.566 4.350 -0.018 0.000 0.255 217 T C 0.501 175.237 174.700 0.060 0.000 1.035 217 T CA -0.133 62.019 62.100 0.087 0.000 0.941 217 T CB 0.740 69.658 68.868 0.083 0.000 1.026 217 T HN 0.524 nan 8.240 nan 0.000 0.533 218 E N 0.485 120.714 120.200 0.049 0.000 2.290 218 E HA 0.517 4.856 4.350 -0.018 0.000 0.274 218 E C -1.765 174.839 176.600 0.007 0.000 0.889 218 E CA -0.656 55.762 56.400 0.030 0.000 0.760 218 E CB 1.947 31.672 29.700 0.042 0.000 1.206 218 E HN 0.049 nan 8.360 nan 0.000 0.419 219 S N 4.462 120.154 115.700 -0.013 0.000 2.333 219 S HA 0.202 4.661 4.470 -0.018 0.000 0.208 219 S C -1.702 172.890 174.600 -0.013 0.000 0.911 219 S CA -0.689 57.490 58.200 -0.036 0.000 1.075 219 S CB 0.342 63.498 63.200 -0.072 0.000 1.293 219 S HN 0.458 nan 8.310 nan 0.000 0.396 220 K N 3.876 124.269 120.400 -0.011 0.000 2.463 220 K HA 0.656 4.965 4.320 -0.018 0.000 0.255 220 K C -1.436 175.177 176.600 0.021 0.000 0.942 220 K CA -0.605 55.692 56.287 0.016 0.000 0.814 220 K CB 1.596 34.099 32.500 0.006 0.000 1.122 220 K HN 0.368 nan 8.250 nan 0.000 0.425 221 V N 3.859 123.821 119.914 0.079 0.000 2.347 221 V HA 0.273 4.383 4.120 -0.018 0.000 0.280 221 V C -0.408 175.777 176.094 0.152 0.000 1.021 221 V CA -0.532 61.829 62.300 0.102 0.000 0.847 221 V CB 1.520 33.417 31.823 0.123 0.000 0.990 221 V HN 0.798 nan 8.190 nan 0.000 0.444 222 T N 7.193 121.784 114.554 0.062 0.000 2.771 222 T HA 0.611 4.950 4.350 -0.018 0.000 0.281 222 T C -0.205 174.516 174.700 0.036 0.000 0.982 222 T CA -0.278 61.840 62.100 0.029 0.000 0.978 222 T CB 0.861 69.718 68.868 -0.017 0.000 0.930 222 T HN 0.459 nan 8.240 nan 0.000 0.447 223 M N 3.504 123.155 119.600 0.084 0.000 2.243 223 M HA 0.469 4.938 4.480 -0.018 0.000 0.324 223 M C 0.106 176.414 176.300 0.014 0.000 1.031 223 M CA -0.755 54.592 55.300 0.078 0.000 0.949 223 M CB 2.074 34.834 32.600 0.267 0.000 1.615 223 M HN 0.744 nan 8.290 nan 0.000 0.430 224 T N -1.626 112.900 114.554 -0.046 0.000 2.887 224 T HA 0.474 4.814 4.350 -0.018 0.000 0.292 224 T C -0.009 174.632 174.700 -0.098 0.000 1.087 224 T CA -0.917 61.145 62.100 -0.062 0.000 1.009 224 T CB 1.275 70.106 68.868 -0.062 0.000 1.203 224 T HN 0.870 nan 8.240 nan 0.000 0.518 225 N N -0.364 118.281 118.700 -0.092 0.000 2.705 225 N HA -0.116 4.614 4.740 -0.018 0.000 0.255 225 N C -0.529 174.881 175.510 -0.167 0.000 1.008 225 N CA 0.007 52.989 53.050 -0.112 0.000 0.742 225 N CB -1.061 37.360 38.487 -0.109 0.000 0.906 225 N HN 0.524 nan 8.380 nan 0.000 0.541 226 V N 0.553 120.366 119.914 -0.167 0.000 2.607 226 V HA 0.552 4.661 4.120 -0.018 0.000 0.289 226 V C 0.847 176.798 176.094 -0.239 0.000 1.053 226 V CA 0.013 62.151 62.300 -0.270 0.000 0.996 226 V CB 1.649 33.360 31.823 -0.186 0.000 0.995 226 V HN 0.382 nan 8.190 nan 0.000 0.476 227 T N 1.538 115.885 114.554 -0.345 0.000 2.933 227 T HA 0.645 4.984 4.350 -0.018 0.000 0.305 227 T C -1.383 173.231 174.700 -0.143 0.000 1.092 227 T CA -0.702 61.283 62.100 -0.193 0.000 1.008 227 T CB 1.654 70.418 68.868 -0.173 0.000 1.102 227 T HN 0.575 nan 8.240 nan 0.000 0.469 228 Y N 0.991 121.228 120.300 -0.105 0.000 2.361 228 Y HA 0.591 5.131 4.550 -0.016 0.000 0.328 228 Y C -1.089 174.829 175.900 0.030 0.000 1.044 228 Y CA -0.430 57.675 58.100 0.008 0.000 1.085 228 Y CB 2.197 40.785 38.460 0.213 0.000 1.194 228 Y HN 0.964 nan 8.280 nan 0.000 0.438 229 T N 7.073 121.227 114.554 -0.667 0.000 2.829 229 T HA 0.578 4.917 4.350 -0.018 0.000 0.280 229 T C -1.260 173.018 174.700 -0.703 0.000 0.999 229 T CA -0.826 60.991 62.100 -0.472 0.000 0.983 229 T CB 1.291 70.043 68.868 -0.194 0.000 0.968 229 T HN 0.607 nan 8.240 nan 0.000 0.446 230 R N 2.227 122.498 120.500 -0.382 0.000 2.510 230 R HA 0.343 4.672 4.340 -0.018 0.000 0.294 230 R C -1.482 174.785 176.300 -0.055 0.000 1.056 230 R CA -0.465 55.492 56.100 -0.240 0.000 0.918 230 R CB 1.136 31.362 30.300 -0.123 0.000 1.187 230 R HN 0.668 nan 8.270 nan 0.000 0.437 231 E N 2.830 123.031 120.200 0.003 0.000 2.220 231 E HA 0.243 4.582 4.350 -0.018 0.000 0.256 231 E C -1.217 175.438 176.600 0.092 0.000 0.881 231 E CA -0.680 55.754 56.400 0.057 0.000 0.766 231 E CB 2.485 32.235 29.700 0.083 0.000 1.187 231 E HN 0.373 nan 8.360 nan 0.000 0.419 232 T N 3.204 117.812 114.554 0.090 0.000 2.771 232 T HA 0.353 4.693 4.350 -0.018 0.000 0.281 232 T C -0.219 174.555 174.700 0.124 0.000 0.982 232 T CA -0.763 61.408 62.100 0.119 0.000 0.978 232 T CB 0.463 69.380 68.868 0.082 0.000 0.930 232 T HN 0.587 nan 8.240 nan 0.000 0.447 233 N N 0.000 118.797 118.700 0.162 0.000 1.763 233 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 233 N CA 0.000 53.108 53.050 0.096 0.000 0.885 233 N CB 0.000 38.533 38.487 0.077 0.000 1.341 233 N HN 0.000 nan 8.380 nan 0.000 0.667