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 2hh9_1_B DATA FIRST_RESID 5 DATA SEQUENCE SELIEQVIEQ PDSLIISPPX XXXXXSYNHI QPFVYLEXXX XXXXNHNVLL DATA SEQUENCE ILNQKITIDL ISLWKKCEII VCADGGANSL YEYFNXXXXX XXXXXLQRSD DATA SEQUENCE YIPDYIVGDF DSISPDVKTY YESHGSKIIR QSSQYYNDFT KSIHCIQLHY DATA SEQUENCE QLNHTKENWF ESIDEVDGLA KLWNGLNNSS DVVVDIDITI YVLNAIGGRF DATA SEQUENCE DQTVQSINQL YIMNEDYPKV TVFFITTNDI IFLLKKGVNY ISYKNRLMFH DATA SEQUENCE KDXXSSPTPT CGLLPLSNKT PIILNSYGLK YDMRNWKTEM LGQVSSSNRI DATA SEQUENCE SGETGFIVEC SDDIVMNIEI D 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.600 174.600 -0.001 0.000 1.055 5 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 5 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 6 E N 1.705 121.909 120.200 0.007 0.000 2.060 6 E HA 0.239 4.589 4.350 -0.001 0.000 0.189 6 E C 0.240 176.850 176.600 0.016 0.000 0.974 6 E CA 0.143 56.548 56.400 0.010 0.000 0.808 6 E CB -0.008 29.699 29.700 0.011 0.000 0.768 6 E HN 0.602 nan 8.360 nan 0.000 0.453 7 L N 2.413 123.649 121.223 0.023 0.000 2.559 7 L HA -0.011 4.329 4.340 -0.001 0.000 0.282 7 L C 0.397 177.288 176.870 0.035 0.000 1.232 7 L CA 0.025 54.884 54.840 0.032 0.000 0.885 7 L CB 0.262 42.346 42.059 0.041 0.000 1.131 7 L HN 0.233 nan 8.230 nan 0.000 0.498 8 I N 3.270 123.863 120.570 0.039 0.000 2.556 8 I HA -0.005 4.165 4.170 -0.001 0.000 0.284 8 I C 0.674 176.833 176.117 0.070 0.000 1.114 8 I CA -0.037 61.291 61.300 0.045 0.000 1.418 8 I CB 0.307 38.333 38.000 0.043 0.000 1.394 8 I HN 0.608 nan 8.210 nan 0.000 0.552 9 E N 6.910 127.159 120.200 0.082 0.000 2.360 9 E HA 0.210 4.560 4.350 -0.001 0.000 0.269 9 E C -0.725 175.990 176.600 0.191 0.000 1.022 9 E CA -0.192 56.302 56.400 0.156 0.000 0.887 9 E CB 0.792 30.563 29.700 0.119 0.000 0.990 9 E HN 0.512 nan 8.360 nan 0.000 0.426 10 Q N 1.145 121.073 119.800 0.213 0.000 2.397 10 Q HA 0.519 4.858 4.340 -0.001 0.000 0.275 10 Q C -1.387 174.653 176.000 0.067 0.000 1.090 10 Q CA -0.860 55.020 55.803 0.129 0.000 0.809 10 Q CB 2.797 31.573 28.738 0.064 0.000 1.362 10 Q HN 0.265 nan 8.270 nan 0.000 0.431 11 V N 3.353 123.281 119.914 0.025 0.000 2.419 11 V HA 0.431 4.550 4.120 -0.001 0.000 0.287 11 V C -0.721 175.362 176.094 -0.019 0.000 1.017 11 V CA -0.466 61.796 62.300 -0.064 0.000 0.844 11 V CB 1.309 33.103 31.823 -0.049 0.000 1.011 11 V HN 0.633 nan 8.190 nan 0.000 0.429 12 I N 3.681 124.218 120.570 -0.054 0.000 2.312 12 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 12 I C 0.465 176.529 176.117 -0.089 0.000 1.008 12 I CA -0.379 60.891 61.300 -0.049 0.000 1.226 12 I CB 1.323 39.290 38.000 -0.055 0.000 1.371 12 I HN 0.570 nan 8.210 nan 0.000 0.468 13 E N 6.750 126.898 120.200 -0.087 0.000 2.257 13 E HA 0.139 4.489 4.350 -0.001 0.000 0.278 13 E C -0.574 175.919 176.600 -0.178 0.000 1.049 13 E CA -0.380 55.900 56.400 -0.201 0.000 0.876 13 E CB 0.805 30.424 29.700 -0.134 0.000 1.035 13 E HN 0.422 nan 8.360 nan 0.000 0.419 14 Q N 3.414 123.075 119.800 -0.232 0.000 2.241 14 Q HA 0.403 4.743 4.340 -0.001 0.000 0.262 14 Q C -2.124 173.790 176.000 -0.144 0.000 1.014 14 Q CA -2.056 53.658 55.803 -0.148 0.000 0.885 14 Q CB 1.009 29.675 28.738 -0.121 0.000 1.311 14 Q HN 0.413 nan 8.270 nan 0.000 0.461 15 P HA 0.018 nan 4.420 nan 0.000 0.273 15 P C -0.109 177.145 177.300 -0.077 0.000 1.250 15 P CA -0.138 62.919 63.100 -0.072 0.000 0.793 15 P CB 0.775 32.451 31.700 -0.040 0.000 1.011 16 D N -1.056 119.305 120.400 -0.065 0.000 2.310 16 D HA -0.024 4.616 4.640 -0.001 0.000 0.212 16 D C 0.190 176.469 176.300 -0.036 0.000 0.965 16 D CA 1.438 55.401 54.000 -0.061 0.000 0.879 16 D CB 0.077 40.847 40.800 -0.050 0.000 0.921 16 D HN 0.218 nan 8.370 nan 0.000 0.510 17 S N -0.296 115.393 115.700 -0.018 0.000 2.571 17 S HA 0.599 5.069 4.470 -0.001 0.000 0.284 17 S C -0.399 174.212 174.600 0.019 0.000 1.128 17 S CA -0.690 57.515 58.200 0.008 0.000 0.970 17 S CB 2.078 65.283 63.200 0.010 0.000 1.039 17 S HN -0.016 nan 8.310 nan 0.000 0.485 18 L N 2.826 124.077 121.223 0.045 0.000 2.376 18 L HA 0.629 4.968 4.340 -0.001 0.000 0.258 18 L C -1.257 175.657 176.870 0.074 0.000 1.013 18 L CA -0.962 53.910 54.840 0.053 0.000 0.822 18 L CB 1.648 43.743 42.059 0.060 0.000 1.388 18 L HN 0.431 nan 8.230 nan 0.000 0.413 19 I N 3.624 124.230 120.570 0.060 0.000 2.330 19 I HA 0.354 4.524 4.170 -0.001 0.000 0.289 19 I C -0.396 175.757 176.117 0.059 0.000 1.001 19 I CA -0.329 61.006 61.300 0.059 0.000 1.193 19 I CB 1.466 39.486 38.000 0.034 0.000 1.345 19 I HN 0.277 nan 8.210 nan 0.000 0.461 20 I N 5.282 125.903 120.570 0.084 0.000 2.362 20 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 20 I C 0.645 176.766 176.117 0.006 0.000 0.994 20 I CA -0.342 61.002 61.300 0.073 0.000 1.158 20 I CB 1.472 39.577 38.000 0.175 0.000 1.315 20 I HN 0.400 nan 8.210 nan 0.000 0.451 21 S N 7.545 123.191 115.700 -0.090 0.000 2.610 21 S HA 0.460 4.930 4.470 -0.001 0.000 0.273 21 S C -2.223 172.127 174.600 -0.417 0.000 1.274 21 S CA -0.887 57.204 58.200 -0.181 0.000 1.023 21 S CB 0.841 63.944 63.200 -0.161 0.000 0.962 21 S HN 0.410 nan 8.310 nan 0.000 0.523 22 P HA 0.255 nan 4.420 nan 0.000 0.269 22 P C -2.198 174.603 177.300 -0.832 0.000 1.209 22 P CA -0.877 61.524 63.100 -1.166 0.000 0.776 22 P CB -0.374 30.828 31.700 -0.831 0.000 0.876 31 Y N 1.323 121.637 120.300 0.022 0.000 2.638 31 Y HA 0.650 5.200 4.550 -0.001 0.000 0.335 31 Y C -0.927 175.017 175.900 0.074 0.000 1.155 31 Y CA -1.148 56.979 58.100 0.045 0.000 1.046 31 Y CB 0.343 38.824 38.460 0.034 0.000 1.303 31 Y HN 0.090 nan 8.280 nan 0.000 0.460 32 N N 1.684 120.500 118.700 0.193 0.000 2.414 32 N HA 0.081 4.821 4.740 -0.001 0.000 0.256 32 N C -1.444 174.214 175.510 0.247 0.000 1.029 32 N CA -0.251 52.870 53.050 0.118 0.000 0.948 32 N CB 0.407 38.968 38.487 0.125 0.000 1.102 32 N HN 0.976 nan 8.380 nan 0.000 0.496 33 H N 5.215 124.288 119.070 0.006 0.000 2.604 33 H HA 0.325 4.881 4.556 -0.000 0.000 0.306 33 H C -0.472 174.857 175.328 0.002 0.000 1.075 33 H CA -0.640 55.457 56.048 0.081 0.000 1.357 33 H CB 0.778 30.561 29.762 0.035 0.000 1.426 33 H HN 0.481 nan 8.280 nan 0.000 0.470 34 I N 4.863 125.481 120.570 0.080 0.000 2.433 34 I HA 0.168 4.338 4.170 -0.001 0.000 0.292 34 I C -0.571 175.384 176.117 -0.271 0.000 1.001 34 I CA -0.606 60.624 61.300 -0.116 0.000 1.119 34 I CB 2.069 40.032 38.000 -0.061 0.000 1.289 34 I HN 0.593 nan 8.210 nan 0.000 0.438 35 Q N 6.433 126.051 119.800 -0.303 0.000 2.932 35 Q HA 0.267 4.607 4.340 -0.001 0.000 0.248 35 Q C -2.065 173.667 176.000 -0.447 0.000 0.982 35 Q CA -1.501 54.114 55.803 -0.314 0.000 0.730 35 Q CB 1.766 30.329 28.738 -0.292 0.000 1.249 35 Q HN 0.406 nan 8.270 nan 0.000 0.476 36 P HA -0.100 nan 4.420 nan 0.000 0.220 36 P C 0.025 176.634 177.300 -1.151 0.000 1.148 36 P CA 1.105 63.342 63.100 -1.439 0.000 0.803 36 P CB 0.228 30.865 31.700 -1.773 0.000 0.782 37 F N -1.815 117.977 119.950 -0.263 0.000 2.639 37 F HA 0.108 4.634 4.527 -0.001 0.000 0.302 37 F C 1.829 177.519 175.800 -0.183 0.000 1.097 37 F CA -0.319 57.555 58.000 -0.210 0.000 1.294 37 F CB -1.136 37.742 39.000 -0.204 0.000 1.027 37 F HN -0.251 nan 8.300 nan 0.000 0.550 38 V N -1.124 118.794 119.914 0.006 0.000 2.568 38 V HA -0.298 3.822 4.120 -0.001 0.000 0.253 38 V C 2.160 178.266 176.094 0.020 0.000 1.072 38 V CA 1.850 64.162 62.300 0.021 0.000 1.084 38 V CB -1.671 30.161 31.823 0.015 0.000 0.676 38 V HN 0.545 nan 8.190 nan 0.000 0.469 39 Y N 0.211 120.460 120.300 -0.086 0.000 2.574 39 Y HA 0.240 4.790 4.550 -0.001 0.000 0.294 39 Y C 1.779 177.626 175.900 -0.087 0.000 1.142 39 Y CA 1.005 59.013 58.100 -0.154 0.000 1.314 39 Y CB -0.737 37.467 38.460 -0.426 0.000 0.991 39 Y HN 0.256 nan 8.280 nan 0.000 0.555 40 L N -0.266 120.600 121.223 -0.595 0.000 2.515 40 L HA 0.222 4.561 4.340 -0.001 0.000 0.223 40 L C 0.955 177.723 176.870 -0.169 0.000 1.079 40 L CA 0.044 54.617 54.840 -0.446 0.000 0.857 40 L CB 0.031 41.790 42.059 -0.500 0.000 1.050 40 L HN 0.129 nan 8.230 nan 0.000 0.476 50 H N 1.622 120.651 119.070 -0.069 0.000 3.157 50 H HA 0.210 4.766 4.556 -0.000 0.000 0.260 50 H C -0.320 174.975 175.328 -0.055 0.000 1.232 50 H CA 0.019 56.028 56.048 -0.066 0.000 1.488 50 H CB -0.066 29.546 29.762 -0.250 0.000 1.548 50 H HN 0.547 nan 8.280 nan 0.000 0.487 51 N N 1.943 120.709 118.700 0.110 0.000 2.499 51 N HA 0.282 5.021 4.740 -0.001 0.000 0.281 51 N C -0.637 174.942 175.510 0.115 0.000 1.098 51 N CA -0.445 52.675 53.050 0.117 0.000 0.979 51 N CB 1.642 40.243 38.487 0.191 0.000 1.121 51 N HN 0.145 nan 8.380 nan 0.000 0.466 52 V N 2.600 122.558 119.914 0.072 0.000 2.709 52 V HA 0.359 4.478 4.120 -0.001 0.000 0.308 52 V C -0.778 175.328 176.094 0.021 0.000 1.062 52 V CA -0.802 61.512 62.300 0.023 0.000 0.901 52 V CB 1.916 33.740 31.823 0.001 0.000 1.003 52 V HN 0.425 nan 8.190 nan 0.000 0.425 53 L N 5.548 126.732 121.223 -0.065 0.000 2.298 53 L HA 0.703 5.043 4.340 -0.001 0.000 0.284 53 L C -1.001 175.812 176.870 -0.094 0.000 1.013 53 L CA -0.297 54.503 54.840 -0.068 0.000 0.824 53 L CB 1.300 43.249 42.059 -0.182 0.000 1.221 53 L HN 0.635 nan 8.230 nan 0.000 0.418 54 L N 6.908 128.112 121.223 -0.033 0.000 2.298 54 L HA 0.604 4.943 4.340 -0.001 0.000 0.284 54 L C -0.970 175.924 176.870 0.041 0.000 1.013 54 L CA -0.092 54.738 54.840 -0.017 0.000 0.824 54 L CB 1.082 43.132 42.059 -0.016 0.000 1.221 54 L HN 0.539 nan 8.230 nan 0.000 0.418 55 I N 6.530 127.122 120.570 0.036 0.000 2.328 55 I HA 0.308 4.478 4.170 -0.001 0.000 0.287 55 I C -0.091 176.083 176.117 0.096 0.000 1.012 55 I CA -0.458 60.882 61.300 0.066 0.000 1.195 55 I CB 0.928 38.962 38.000 0.057 0.000 1.350 55 I HN 0.495 nan 8.210 nan 0.000 0.464 56 L N 4.232 125.527 121.223 0.119 0.000 2.569 56 L HA 0.358 4.698 4.340 -0.001 0.000 0.247 56 L C 0.555 177.487 176.870 0.104 0.000 1.135 56 L CA -0.813 54.102 54.840 0.125 0.000 0.812 56 L CB 0.473 42.616 42.059 0.140 0.000 1.431 56 L HN 0.513 nan 8.230 nan 0.000 0.499 57 N N 1.246 120.005 118.700 0.097 0.000 2.555 57 N HA 0.195 4.934 4.740 -0.001 0.000 0.244 57 N C -1.309 174.247 175.510 0.077 0.000 1.114 57 N CA 0.233 53.337 53.050 0.091 0.000 0.963 57 N CB 0.071 38.613 38.487 0.091 0.000 1.276 57 N HN 0.468 nan 8.380 nan 0.000 0.510 58 Q N 0.795 120.643 119.800 0.079 0.000 2.594 58 Q HA 0.134 4.474 4.340 -0.001 0.000 0.278 58 Q C -1.214 174.832 176.000 0.077 0.000 0.961 58 Q CA -0.876 54.968 55.803 0.070 0.000 0.844 58 Q CB 1.682 30.455 28.738 0.059 0.000 1.475 58 Q HN 0.378 nan 8.270 nan 0.000 0.389 59 K N 1.828 122.273 120.400 0.075 0.000 2.484 59 K HA 0.122 4.442 4.320 -0.001 0.000 0.280 59 K C -0.586 176.065 176.600 0.085 0.000 1.013 59 K CA 0.161 56.499 56.287 0.086 0.000 1.029 59 K CB 0.316 32.861 32.500 0.075 0.000 0.902 59 K HN 0.442 nan 8.250 nan 0.000 0.481 60 I N 5.497 126.130 120.570 0.104 0.000 2.363 60 I HA -0.042 4.128 4.170 -0.001 0.000 0.292 60 I C 1.580 177.777 176.117 0.132 0.000 1.075 60 I CA -0.139 61.195 61.300 0.057 0.000 1.333 60 I CB 0.955 38.881 38.000 -0.122 0.000 1.415 60 I HN 0.857 nan 8.210 nan 0.000 0.502 61 T N 3.554 118.160 114.554 0.088 0.000 3.010 61 T HA 0.103 4.453 4.350 -0.001 0.000 0.252 61 T C 0.831 175.589 174.700 0.098 0.000 1.047 61 T CA -0.125 62.035 62.100 0.099 0.000 1.140 61 T CB -0.108 68.803 68.868 0.072 0.000 0.885 61 T HN 0.406 nan 8.240 nan 0.000 0.464 62 I N 0.738 121.346 120.570 0.063 0.000 3.327 62 I HA 0.368 4.538 4.170 -0.001 0.000 0.280 62 I C 0.252 176.397 176.117 0.048 0.000 1.207 62 I CA -0.839 60.496 61.300 0.059 0.000 1.280 62 I CB -0.008 38.027 38.000 0.058 0.000 1.417 62 I HN -0.123 nan 8.210 nan 0.000 0.639 63 D N 2.090 122.521 120.400 0.052 0.000 2.498 63 D HA 0.019 4.659 4.640 -0.001 0.000 0.229 63 D C 0.885 177.176 176.300 -0.015 0.000 1.188 63 D CA -0.096 53.931 54.000 0.045 0.000 1.028 63 D CB 0.196 41.023 40.800 0.045 0.000 1.087 63 D HN 0.672 nan 8.370 nan 0.000 0.510 64 L N 5.095 126.234 121.223 -0.139 0.000 1.990 64 L HA -0.246 4.094 4.340 -0.001 0.000 0.213 64 L C 2.002 178.810 176.870 -0.103 0.000 1.072 64 L CA 1.654 56.346 54.840 -0.247 0.000 0.755 64 L CB -0.385 41.226 42.059 -0.745 0.000 0.889 64 L HN 0.374 nan 8.230 nan 0.000 0.432 65 I N -0.848 119.632 120.570 -0.150 0.000 2.194 65 I HA -0.318 3.852 4.170 -0.001 0.000 0.246 65 I C 2.753 178.892 176.117 0.036 0.000 1.093 65 I CA 1.846 63.056 61.300 -0.150 0.000 1.355 65 I CB -1.866 36.039 38.000 -0.159 0.000 1.046 65 I HN 0.429 nan 8.210 nan 0.000 0.413 66 S N 0.672 116.397 115.700 0.041 0.000 2.368 66 S HA -0.162 4.308 4.470 -0.001 0.000 0.225 66 S C 2.002 176.655 174.600 0.088 0.000 1.030 66 S CA 1.165 59.406 58.200 0.068 0.000 0.999 66 S CB -0.303 62.924 63.200 0.045 0.000 0.844 66 S HN 0.339 nan 8.310 nan 0.000 0.459 67 L N 1.561 122.826 121.223 0.070 0.000 2.027 67 L HA 0.049 4.389 4.340 -0.001 0.000 0.206 67 L C 2.121 179.038 176.870 0.078 0.000 1.074 67 L CA 1.962 56.808 54.840 0.011 0.000 0.745 67 L CB -1.119 40.891 42.059 -0.081 0.000 0.898 67 L HN 0.591 nan 8.230 nan 0.000 0.433 68 W N 0.984 122.260 121.300 -0.039 0.000 2.321 68 W HA -0.268 4.391 4.660 -0.001 0.000 0.306 68 W C 2.147 178.720 176.519 0.089 0.000 1.217 68 W CA 1.894 59.259 57.345 0.033 0.000 1.257 68 W CB -0.268 29.219 29.460 0.045 0.000 1.145 68 W HN 0.181 nan 8.180 nan 0.000 0.509 69 K N 0.521 121.175 120.400 0.424 0.000 2.211 69 K HA -0.164 4.156 4.320 -0.001 0.000 0.204 69 K C 1.650 178.364 176.600 0.191 0.000 1.047 69 K CA 1.437 57.915 56.287 0.318 0.000 0.935 69 K CB -0.513 32.122 32.500 0.226 0.000 0.728 69 K HN 0.325 nan 8.250 nan 0.000 0.452 70 K N -0.288 120.189 120.400 0.128 0.000 2.404 70 K HA 0.101 4.421 4.320 -0.001 0.000 0.194 70 K C 0.218 176.865 176.600 0.078 0.000 1.023 70 K CA -0.101 56.238 56.287 0.086 0.000 1.094 70 K CB 0.328 32.862 32.500 0.056 0.000 0.841 70 K HN -0.024 nan 8.250 nan 0.000 0.523 71 C N 1.032 120.362 119.300 0.049 0.000 2.355 71 C HA 0.182 4.641 4.460 -0.001 0.000 0.332 71 C C 1.834 176.827 174.990 0.005 0.000 1.255 71 C CA -0.765 58.260 59.018 0.012 0.000 1.792 71 C CB 1.397 29.082 27.740 -0.091 0.000 2.300 71 C HN 0.519 nan 8.230 nan 0.000 0.515 72 E N 1.230 121.465 120.200 0.057 0.000 2.112 72 E HA 0.032 4.382 4.350 -0.001 0.000 0.190 72 E C 0.166 176.775 176.600 0.016 0.000 0.979 72 E CA 1.092 57.546 56.400 0.091 0.000 0.814 72 E CB 0.303 30.130 29.700 0.210 0.000 0.762 72 E HN 0.544 nan 8.360 nan 0.000 0.460 73 I N 1.154 121.697 120.570 -0.046 0.000 2.686 73 I HA 0.322 4.491 4.170 -0.001 0.000 0.295 73 I C -0.929 175.045 176.117 -0.239 0.000 1.114 73 I CA -0.873 60.333 61.300 -0.156 0.000 1.038 73 I CB 1.919 39.779 38.000 -0.233 0.000 1.238 73 I HN -0.031 nan 8.210 nan 0.000 0.420 74 I N 5.541 125.920 120.570 -0.319 0.000 2.466 74 I HA 0.502 4.672 4.170 -0.001 0.000 0.289 74 I C -0.337 175.649 176.117 -0.219 0.000 1.026 74 I CA -0.603 60.446 61.300 -0.417 0.000 1.078 74 I CB 2.013 39.447 38.000 -0.943 0.000 1.249 74 I HN 0.071 nan 8.210 nan 0.000 0.429 75 V N 4.579 124.406 119.914 -0.145 0.000 2.604 75 V HA 0.454 4.574 4.120 -0.001 0.000 0.305 75 V C -0.716 175.357 176.094 -0.036 0.000 1.043 75 V CA -0.584 61.685 62.300 -0.050 0.000 0.888 75 V CB 1.935 33.726 31.823 -0.054 0.000 0.995 75 V HN 0.803 nan 8.190 nan 0.000 0.429 76 C N 3.923 123.224 119.300 0.003 0.000 2.303 76 C HA 0.759 5.219 4.460 -0.001 0.000 0.326 76 C C 0.824 175.859 174.990 0.075 0.000 1.285 76 C CA -0.743 58.298 59.018 0.037 0.000 1.675 76 C CB 0.694 28.451 27.740 0.030 0.000 2.289 76 C HN 0.979 nan 8.230 nan 0.000 0.512 77 A N 3.718 126.587 122.820 0.083 0.000 2.506 77 A HA 0.480 4.800 4.320 -0.001 0.000 0.320 77 A C 0.712 178.374 177.584 0.129 0.000 1.424 77 A CA 0.263 52.353 52.037 0.088 0.000 1.044 77 A CB -0.182 18.875 19.000 0.096 0.000 1.140 77 A HN 1.091 nan 8.150 nan 0.000 0.538 78 D N 2.830 123.343 120.400 0.188 0.000 4.049 78 D HA -0.306 4.334 4.640 -0.001 0.000 0.154 78 D C 1.668 178.103 176.300 0.225 0.000 0.764 78 D CA 3.161 57.331 54.000 0.283 0.000 1.058 78 D CB -1.259 39.652 40.800 0.185 0.000 0.472 78 D HN 0.779 nan 8.370 nan 0.000 0.449 79 G N -0.124 108.781 108.800 0.175 0.000 2.499 79 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.221 79 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.221 79 G C 1.526 176.511 174.900 0.142 0.000 1.109 79 G CA 1.703 46.890 45.100 0.145 0.000 0.749 79 G HN 0.732 nan 8.290 nan 0.000 0.568 80 G N 0.870 109.752 108.800 0.137 0.000 2.479 80 G HA2 0.021 3.981 3.960 -0.001 0.000 0.220 80 G HA3 0.021 3.981 3.960 -0.001 0.000 0.220 80 G C 1.895 176.880 174.900 0.142 0.000 1.115 80 G CA 1.355 46.531 45.100 0.127 0.000 0.757 80 G HN 0.634 nan 8.290 nan 0.000 0.560 81 A N 1.138 124.050 122.820 0.153 0.000 1.969 81 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 81 A C 2.299 180.063 177.584 0.300 0.000 1.169 81 A CA 1.630 53.771 52.037 0.174 0.000 0.635 81 A CB -0.294 18.807 19.000 0.168 0.000 0.810 81 A HN 0.348 nan 8.150 nan 0.000 0.445 82 N N 0.617 119.457 118.700 0.233 0.000 2.106 82 N HA -0.104 4.636 4.740 -0.001 0.000 0.188 82 N C 1.947 177.624 175.510 0.278 0.000 1.029 82 N CA 1.637 54.829 53.050 0.237 0.000 0.848 82 N CB -0.623 37.954 38.487 0.151 0.000 1.007 82 N HN 0.418 nan 8.380 nan 0.000 0.423 83 S N 1.425 117.253 115.700 0.212 0.000 2.374 83 S HA -0.135 4.335 4.470 -0.001 0.000 0.227 83 S C 1.949 176.686 174.600 0.229 0.000 1.037 83 S CA 0.799 59.111 58.200 0.187 0.000 1.024 83 S CB -0.388 62.892 63.200 0.134 0.000 0.861 83 S HN 0.228 nan 8.310 nan 0.000 0.456 84 L N 0.426 121.810 121.223 0.269 0.000 2.027 84 L HA -0.005 4.335 4.340 -0.001 0.000 0.206 84 L C 2.023 179.219 176.870 0.543 0.000 1.074 84 L CA 1.683 56.727 54.840 0.340 0.000 0.745 84 L CB -0.900 41.361 42.059 0.336 0.000 0.898 84 L HN 0.327 nan 8.230 nan 0.000 0.433 85 Y N 0.829 121.393 120.300 0.441 0.000 2.114 85 Y HA -0.239 4.311 4.550 -0.001 0.000 0.284 85 Y C 2.356 178.418 175.900 0.269 0.000 1.143 85 Y CA 2.222 60.536 58.100 0.358 0.000 1.135 85 Y CB -0.166 38.414 38.460 0.200 0.000 0.980 85 Y HN 0.348 nan 8.280 nan 0.000 0.499 86 E N -1.222 119.200 120.200 0.369 0.000 2.472 86 E HA -0.234 4.116 4.350 -0.001 0.000 0.200 86 E C 1.415 178.078 176.600 0.105 0.000 1.046 86 E CA 0.722 57.244 56.400 0.204 0.000 0.871 86 E CB -0.298 29.524 29.700 0.204 0.000 0.806 86 E HN 0.639 nan 8.360 nan 0.000 0.533 87 Y N -0.307 119.970 120.300 -0.039 0.000 2.373 87 Y HA -0.113 4.437 4.550 -0.001 0.000 0.293 87 Y C 1.135 176.788 175.900 -0.412 0.000 1.129 87 Y CA 1.060 59.007 58.100 -0.255 0.000 1.226 87 Y CB 0.086 38.302 38.460 -0.407 0.000 1.000 87 Y HN -0.055 nan 8.280 nan 0.000 0.549 88 F N 0.205 120.087 119.950 -0.113 0.000 2.797 88 F HA 0.070 4.596 4.527 -0.001 0.000 0.302 88 F C 0.890 176.547 175.800 -0.240 0.000 1.130 88 F CA -0.359 57.514 58.000 -0.213 0.000 1.387 88 F CB -0.582 38.306 39.000 -0.188 0.000 1.107 88 F HN -0.065 nan 8.300 nan 0.000 0.577 101 Q N 1.225 121.103 119.800 0.131 0.000 2.320 101 Q HA 0.464 4.803 4.340 -0.001 0.000 0.268 101 Q C 0.514 176.330 176.000 -0.307 0.000 1.023 101 Q CA -0.446 55.324 55.803 -0.056 0.000 0.744 101 Q CB 2.805 31.505 28.738 -0.063 0.000 1.246 101 Q HN 0.283 nan 8.270 nan 0.000 0.462 102 R N 1.388 121.508 120.500 -0.633 0.000 2.103 102 R HA -0.202 4.138 4.340 -0.001 0.000 0.242 102 R C 1.713 177.671 176.300 -0.570 0.000 1.142 102 R CA 2.508 57.877 56.100 -1.218 0.000 0.960 102 R CB -0.031 29.722 30.300 -0.912 0.000 0.858 102 R HN 0.676 nan 8.270 nan 0.000 0.439 103 S N -0.036 115.492 115.700 -0.286 0.000 2.469 103 S HA -0.107 4.363 4.470 -0.001 0.000 0.238 103 S C 1.057 175.523 174.600 -0.222 0.000 0.998 103 S CA 1.309 59.401 58.200 -0.181 0.000 0.957 103 S CB -0.031 63.131 63.200 -0.064 0.000 0.764 103 S HN 0.377 nan 8.310 nan 0.000 0.514 104 D N 0.071 120.239 120.400 -0.386 0.000 2.349 104 D HA 0.078 4.718 4.640 -0.001 0.000 0.224 104 D C -0.737 174.908 176.300 -1.092 0.000 1.029 104 D CA 0.541 54.155 54.000 -0.644 0.000 0.879 104 D CB 0.087 40.444 40.800 -0.739 0.000 0.906 104 D HN 0.544 nan 8.370 nan 0.000 0.528 105 Y N 0.955 121.033 120.300 -0.370 0.000 2.748 105 Y HA 0.254 4.803 4.550 -0.001 0.000 0.359 105 Y C -0.065 175.774 175.900 -0.102 0.000 1.030 105 Y CA -0.798 56.905 58.100 -0.661 0.000 1.169 105 Y CB 0.542 38.265 38.460 -1.228 0.000 1.127 105 Y HN -0.247 nan 8.280 nan 0.000 0.644 106 I N 4.949 125.688 120.570 0.281 0.000 2.342 106 I HA 0.273 4.442 4.170 -0.001 0.000 0.291 106 I C -2.227 174.151 176.117 0.435 0.000 1.010 106 I CA -3.192 58.332 61.300 0.374 0.000 1.308 106 I CB 0.975 39.130 38.000 0.258 0.000 1.400 106 I HN 0.228 nan 8.210 nan 0.000 0.488 107 P HA 0.146 nan 4.420 nan 0.000 0.276 107 P C 0.116 177.380 177.300 -0.060 0.000 1.230 107 P CA -0.164 62.973 63.100 0.062 0.000 0.776 107 P CB 1.554 33.207 31.700 -0.078 0.000 0.888 108 D N 1.274 121.582 120.400 -0.152 0.000 2.117 108 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 108 D C 0.090 176.021 176.300 -0.615 0.000 0.987 108 D CA 1.997 55.780 54.000 -0.362 0.000 0.829 108 D CB 0.033 40.604 40.800 -0.381 0.000 0.961 108 D HN 0.478 nan 8.370 nan 0.000 0.460 109 Y N -0.927 119.271 120.300 -0.169 0.000 2.545 109 Y HA 0.501 5.050 4.550 -0.001 0.000 0.348 109 Y C -0.100 175.736 175.900 -0.107 0.000 1.002 109 Y CA -0.804 57.185 58.100 -0.186 0.000 1.039 109 Y CB 2.194 40.530 38.460 -0.206 0.000 1.271 109 Y HN -0.287 nan 8.280 nan 0.000 0.467 110 I N 3.447 124.086 120.570 0.115 0.000 2.468 110 I HA 0.454 4.624 4.170 -0.001 0.000 0.284 110 I C -1.328 174.966 176.117 0.296 0.000 1.038 110 I CA -0.744 60.660 61.300 0.173 0.000 1.083 110 I CB 1.381 39.466 38.000 0.142 0.000 1.223 110 I HN 0.264 nan 8.210 nan 0.000 0.443 111 V N 4.672 124.700 119.914 0.190 0.000 2.769 111 V HA 1.017 5.137 4.120 -0.001 0.000 0.312 111 V C 0.352 176.347 176.094 -0.165 0.000 1.061 111 V CA -0.425 61.885 62.300 0.016 0.000 0.931 111 V CB 1.667 33.459 31.823 -0.051 0.000 1.010 111 V HN 1.003 nan 8.190 nan 0.000 0.433 112 G N 3.010 111.496 108.800 -0.523 0.000 2.368 112 G HA2 0.190 4.150 3.960 -0.001 0.000 0.302 112 G HA3 0.190 4.150 3.960 -0.001 0.000 0.302 112 G C -0.448 173.944 174.900 -0.848 0.000 1.329 112 G CA 0.039 44.818 45.100 -0.536 0.000 0.935 112 G HN 0.737 nan 8.290 nan 0.000 0.590 113 D N -1.367 118.786 120.400 -0.411 0.000 2.347 113 D HA 0.175 4.815 4.640 -0.001 0.000 0.213 113 D C 1.038 177.264 176.300 -0.123 0.000 0.985 113 D CA 0.315 54.166 54.000 -0.248 0.000 0.879 113 D CB -0.273 40.489 40.800 -0.063 0.000 0.919 113 D HN 0.736 nan 8.370 nan 0.000 0.526 114 F N 0.917 120.899 119.950 0.053 0.000 3.040 114 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 114 F C 0.497 176.324 175.800 0.045 0.000 0.948 114 F CA 0.332 58.362 58.000 0.050 0.000 1.022 114 F CB -2.431 36.598 39.000 0.049 0.000 1.023 114 F HN 0.185 nan 8.300 nan 0.000 0.742 115 D N -2.690 117.822 120.400 0.186 0.000 2.366 115 D HA 0.118 4.758 4.640 -0.001 0.000 0.205 115 D C 1.623 177.991 176.300 0.113 0.000 1.022 115 D CA 1.120 55.195 54.000 0.125 0.000 0.868 115 D CB -0.139 40.709 40.800 0.081 0.000 0.953 115 D HN 0.245 nan 8.370 nan 0.000 0.514 116 S N -0.155 115.625 115.700 0.133 0.000 2.545 116 S HA 0.206 4.675 4.470 -0.001 0.000 0.232 116 S C 0.972 175.640 174.600 0.113 0.000 1.070 116 S CA -0.616 57.651 58.200 0.111 0.000 0.923 116 S CB 0.456 63.720 63.200 0.106 0.000 0.806 116 S HN 0.290 nan 8.310 nan 0.000 0.506 117 I N 3.819 124.480 120.570 0.152 0.000 2.775 117 I HA 0.016 4.186 4.170 -0.001 0.000 0.290 117 I C 0.121 176.268 176.117 0.049 0.000 1.203 117 I CA -0.100 61.266 61.300 0.110 0.000 1.433 117 I CB 0.640 38.707 38.000 0.112 0.000 1.354 117 I HN 0.244 nan 8.210 nan 0.000 0.579 118 S N 7.969 123.676 115.700 0.012 0.000 2.554 118 S HA 0.423 4.893 4.470 -0.001 0.000 0.278 118 S C -1.401 173.165 174.600 -0.057 0.000 1.242 118 S CA -1.188 56.999 58.200 -0.021 0.000 1.051 118 S CB 1.355 64.532 63.200 -0.039 0.000 0.986 118 S HN 0.580 nan 8.310 nan 0.000 0.502 119 P HA -0.196 nan 4.420 nan 0.000 0.216 119 P C 0.538 177.794 177.300 -0.075 0.000 1.154 119 P CA 1.568 64.635 63.100 -0.055 0.000 0.865 119 P CB -0.046 31.635 31.700 -0.032 0.000 0.789 120 D N -0.330 120.010 120.400 -0.100 0.000 2.092 120 D HA -0.124 4.515 4.640 -0.001 0.000 0.193 120 D C 2.121 178.281 176.300 -0.235 0.000 0.994 120 D CA 1.075 54.989 54.000 -0.143 0.000 0.828 120 D CB -0.884 39.813 40.800 -0.173 0.000 0.963 120 D HN -0.046 nan 8.370 nan 0.000 0.450 121 V N 0.457 120.165 119.914 -0.343 0.000 2.295 121 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 121 V C 2.317 178.383 176.094 -0.047 0.000 1.049 121 V CA 1.613 63.681 62.300 -0.386 0.000 1.024 121 V CB -0.451 31.222 31.823 -0.251 0.000 0.648 121 V HN 0.183 nan 8.190 nan 0.000 0.447 122 K N -0.184 120.191 120.400 -0.041 0.000 2.032 122 K HA -0.216 4.104 4.320 -0.001 0.000 0.209 122 K C 2.218 178.815 176.600 -0.005 0.000 1.048 122 K CA 2.145 58.410 56.287 -0.037 0.000 0.927 122 K CB -0.344 32.073 32.500 -0.137 0.000 0.712 122 K HN 0.503 nan 8.250 nan 0.000 0.441 123 T N 0.097 114.638 114.554 -0.021 0.000 2.746 123 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 123 T C 1.428 176.148 174.700 0.032 0.000 1.039 123 T CA 1.492 63.591 62.100 -0.002 0.000 1.142 123 T CB -0.474 68.390 68.868 -0.007 0.000 0.866 123 T HN 0.351 nan 8.240 nan 0.000 0.444 124 Y N 0.933 121.176 120.300 -0.095 0.000 2.053 124 Y HA -0.282 4.267 4.550 -0.001 0.000 0.277 124 Y C 2.126 178.017 175.900 -0.016 0.000 1.159 124 Y CA 1.427 59.466 58.100 -0.101 0.000 1.125 124 Y CB -0.587 37.692 38.460 -0.302 0.000 0.969 124 Y HN 0.210 nan 8.280 nan 0.000 0.492 125 Y N 0.257 120.662 120.300 0.175 0.000 2.293 125 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 125 Y C 2.498 178.416 175.900 0.030 0.000 1.137 125 Y CA 1.463 59.617 58.100 0.091 0.000 1.202 125 Y CB -0.840 37.719 38.460 0.166 0.000 0.990 125 Y HN 0.288 nan 8.280 nan 0.000 0.537 126 E N 0.693 120.974 120.200 0.136 0.000 2.038 126 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 126 E C 2.223 178.826 176.600 0.006 0.000 1.000 126 E CA 2.156 58.586 56.400 0.051 0.000 0.803 126 E CB -0.480 29.225 29.700 0.009 0.000 0.750 126 E HN 0.337 nan 8.360 nan 0.000 0.448 127 S N -1.209 114.470 115.700 -0.036 0.000 2.442 127 S HA -0.158 4.312 4.470 -0.001 0.000 0.236 127 S C 1.298 175.743 174.600 -0.259 0.000 1.007 127 S CA 1.215 59.331 58.200 -0.139 0.000 0.965 127 S CB -0.565 62.528 63.200 -0.179 0.000 0.773 127 S HN 0.419 nan 8.310 nan 0.000 0.504 128 H N 0.838 119.799 119.070 -0.181 0.000 2.529 128 H HA 0.442 4.998 4.556 -0.001 0.000 0.277 128 H C 1.573 176.868 175.328 -0.056 0.000 1.004 128 H CA 0.116 56.071 56.048 -0.156 0.000 1.167 128 H CB 0.192 29.811 29.762 -0.239 0.000 1.445 128 H HN 0.541 nan 8.280 nan 0.000 0.554 129 G N -0.184 108.633 108.800 0.029 0.000 2.159 129 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.227 129 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.227 129 G C 0.284 175.186 174.900 0.004 0.000 0.986 129 G CA 0.162 45.270 45.100 0.014 0.000 0.651 129 G HN 0.330 nan 8.290 nan 0.000 0.523 130 S N 0.843 116.567 115.700 0.041 0.000 2.549 130 S HA 0.344 4.814 4.470 -0.001 0.000 0.283 130 S C 0.633 175.170 174.600 -0.104 0.000 1.320 130 S CA 0.086 58.267 58.200 -0.031 0.000 1.058 130 S CB 0.782 64.007 63.200 0.042 0.000 0.882 130 S HN 0.413 nan 8.310 nan 0.000 0.498 131 K N 2.948 123.172 120.400 -0.293 0.000 2.310 131 K HA 0.218 4.538 4.320 -0.001 0.000 0.290 131 K C -0.518 175.909 176.600 -0.289 0.000 1.077 131 K CA -0.266 55.755 56.287 -0.444 0.000 0.922 131 K CB 0.247 32.121 32.500 -1.044 0.000 1.057 131 K HN 0.393 nan 8.250 nan 0.000 0.479 132 I N 5.435 125.961 120.570 -0.075 0.000 2.337 132 I HA 0.181 4.351 4.170 -0.001 0.000 0.291 132 I C 0.287 176.510 176.117 0.177 0.000 1.046 132 I CA -0.333 61.021 61.300 0.090 0.000 1.324 132 I CB 0.162 38.216 38.000 0.089 0.000 1.409 132 I HN 0.503 nan 8.210 nan 0.000 0.494 133 I N 6.553 127.254 120.570 0.218 0.000 2.502 133 I HA 0.321 4.490 4.170 -0.001 0.000 0.276 133 I C 0.474 176.657 176.117 0.110 0.000 1.057 133 I CA -0.618 60.775 61.300 0.156 0.000 1.163 133 I CB 0.891 38.893 38.000 0.004 0.000 1.288 133 I HN 0.520 nan 8.210 nan 0.000 0.479 134 R N 5.276 125.887 120.500 0.185 0.000 2.438 134 R HA 0.303 4.643 4.340 -0.001 0.000 0.287 134 R C -0.748 175.501 176.300 -0.084 0.000 1.077 134 R CA -0.106 55.969 56.100 -0.042 0.000 1.034 134 R CB 0.762 31.219 30.300 0.263 0.000 0.993 134 R HN 0.462 nan 8.270 nan 0.000 0.459 135 Q N 2.426 122.110 119.800 -0.193 0.000 2.337 135 Q HA 0.111 4.450 4.340 -0.001 0.000 0.260 135 Q C -0.069 175.894 176.000 -0.062 0.000 0.982 135 Q CA -0.253 55.502 55.803 -0.080 0.000 0.734 135 Q CB 2.187 30.881 28.738 -0.074 0.000 1.272 135 Q HN 0.890 nan 8.270 nan 0.000 0.461 136 S N 0.029 115.732 115.700 0.004 0.000 2.562 136 S HA 0.012 4.482 4.470 -0.001 0.000 0.221 136 S C 1.014 175.660 174.600 0.078 0.000 0.975 136 S CA -0.044 58.175 58.200 0.031 0.000 0.918 136 S CB 0.271 63.502 63.200 0.052 0.000 0.772 136 S HN 0.391 nan 8.310 nan 0.000 0.531 137 S N 1.744 117.517 115.700 0.123 0.000 2.626 137 S HA 0.006 4.475 4.470 -0.001 0.000 0.303 137 S C 0.735 175.451 174.600 0.192 0.000 1.256 137 S CA -0.177 58.159 58.200 0.226 0.000 1.069 137 S CB 0.219 63.633 63.200 0.357 0.000 0.807 137 S HN 0.443 nan 8.310 nan 0.000 0.500 138 Q N 3.909 123.811 119.800 0.170 0.000 2.212 138 Q HA 0.163 4.502 4.340 -0.001 0.000 0.213 138 Q C -0.408 175.400 176.000 -0.320 0.000 0.874 138 Q CA 0.386 56.156 55.803 -0.056 0.000 0.965 138 Q CB 0.022 28.684 28.738 -0.126 0.000 1.074 138 Q HN 0.910 nan 8.270 nan 0.000 0.473 139 Y N -1.587 118.724 120.300 0.018 0.000 2.500 139 Y HA 0.208 4.758 4.550 -0.001 0.000 0.246 139 Y C -0.358 175.339 175.900 -0.339 0.000 1.146 139 Y CA -0.191 57.815 58.100 -0.156 0.000 1.230 139 Y CB 0.914 39.243 38.460 -0.219 0.000 1.214 139 Y HN -0.041 nan 8.280 nan 0.000 0.526 140 Y N 0.553 120.930 120.300 0.128 0.000 2.492 140 Y HA 0.297 4.846 4.550 -0.001 0.000 0.346 140 Y C -0.245 175.685 175.900 0.051 0.000 0.997 140 Y CA -1.960 56.201 58.100 0.101 0.000 1.025 140 Y CB 1.054 39.590 38.460 0.126 0.000 1.263 140 Y HN -0.034 nan 8.280 nan 0.000 0.454 141 N N -0.000 118.816 118.700 0.194 0.000 2.448 141 N HA 0.120 4.860 4.740 -0.001 0.000 0.274 141 N C 0.124 175.704 175.510 0.116 0.000 1.239 141 N CA -0.416 52.710 53.050 0.127 0.000 0.982 141 N CB 0.542 39.095 38.487 0.109 0.000 1.199 141 N HN 0.545 nan 8.380 nan 0.000 0.576 142 D N -0.915 119.539 120.400 0.090 0.000 2.218 142 D HA -0.123 4.517 4.640 -0.001 0.000 0.204 142 D C 1.251 177.597 176.300 0.078 0.000 0.976 142 D CA 0.863 54.897 54.000 0.056 0.000 0.853 142 D CB -0.277 40.558 40.800 0.058 0.000 0.939 142 D HN 0.478 nan 8.370 nan 0.000 0.481 143 F N 1.992 121.938 119.950 -0.008 0.000 2.060 143 F HA -0.217 4.310 4.527 -0.001 0.000 0.295 143 F C 2.610 178.370 175.800 -0.067 0.000 1.120 143 F CA 2.192 60.183 58.000 -0.015 0.000 1.205 143 F CB -0.787 38.225 39.000 0.020 0.000 0.986 143 F HN -0.029 nan 8.300 nan 0.000 0.470 144 T N -1.633 112.891 114.554 -0.051 0.000 2.788 144 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 144 T C 1.948 176.387 174.700 -0.435 0.000 1.044 144 T CA 1.661 63.596 62.100 -0.276 0.000 1.139 144 T CB -0.623 68.240 68.868 -0.009 0.000 0.867 144 T HN 0.321 nan 8.240 nan 0.000 0.454 145 K N 1.057 121.338 120.400 -0.198 0.000 2.097 145 K HA 0.017 4.336 4.320 -0.001 0.000 0.206 145 K C 2.824 179.304 176.600 -0.200 0.000 1.049 145 K CA 1.488 57.684 56.287 -0.151 0.000 0.933 145 K CB -0.214 32.242 32.500 -0.073 0.000 0.717 145 K HN 0.314 nan 8.250 nan 0.000 0.442 146 S N 0.969 116.525 115.700 -0.240 0.000 2.383 146 S HA -0.055 4.415 4.470 -0.001 0.000 0.227 146 S C 1.864 176.245 174.600 -0.364 0.000 1.026 146 S CA 0.757 58.804 58.200 -0.255 0.000 0.981 146 S CB -0.097 62.977 63.200 -0.209 0.000 0.818 146 S HN 0.152 nan 8.310 nan 0.000 0.472 147 I N 1.629 121.883 120.570 -0.527 0.000 2.226 147 I HA -0.157 4.013 4.170 -0.001 0.000 0.245 147 I C 2.115 177.931 176.117 -0.503 0.000 1.100 147 I CA 1.607 62.563 61.300 -0.573 0.000 1.374 147 I CB -1.530 36.048 38.000 -0.702 0.000 1.057 147 I HN 0.426 nan 8.210 nan 0.000 0.413 148 H N -0.846 117.946 119.070 -0.463 0.000 2.353 148 H HA -0.219 4.337 4.556 -0.001 0.000 0.300 148 H C 2.537 177.599 175.328 -0.444 0.000 1.090 148 H CA 1.592 57.321 56.048 -0.532 0.000 1.327 148 H CB 0.014 29.585 29.762 -0.318 0.000 1.383 148 H HN 0.407 nan 8.280 nan 0.000 0.508 149 C N 0.756 119.950 119.300 -0.178 0.000 2.429 149 C HA -0.140 4.319 4.460 -0.001 0.000 0.277 149 C C 2.618 177.430 174.990 -0.297 0.000 1.262 149 C CA 0.839 59.765 59.018 -0.154 0.000 1.733 149 C CB -1.192 26.407 27.740 -0.234 0.000 2.010 149 C HN 0.481 nan 8.230 nan 0.000 0.483 150 I N 0.469 120.836 120.570 -0.339 0.000 2.179 150 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 150 I C 2.813 178.792 176.117 -0.230 0.000 1.088 150 I CA 1.837 62.972 61.300 -0.275 0.000 1.357 150 I CB -0.661 37.192 38.000 -0.243 0.000 1.051 150 I HN 0.487 nan 8.210 nan 0.000 0.409 151 Q N 0.398 119.917 119.800 -0.469 0.000 2.079 151 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 151 Q C 2.387 178.054 176.000 -0.555 0.000 0.974 151 Q CA 1.308 56.706 55.803 -0.674 0.000 0.840 151 Q CB -0.081 27.764 28.738 -1.488 0.000 0.898 151 Q HN 0.531 nan 8.270 nan 0.000 0.430 152 L N -0.539 120.346 121.223 -0.563 0.000 2.156 152 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 152 L C 2.409 178.773 176.870 -0.844 0.000 1.095 152 L CA 1.098 55.586 54.840 -0.587 0.000 0.770 152 L CB -0.423 41.265 42.059 -0.617 0.000 0.914 152 L HN 0.329 nan 8.230 nan 0.000 0.439 153 H N -0.351 118.280 119.070 -0.731 0.000 2.290 153 H HA -0.247 4.309 4.556 -0.001 0.000 0.298 153 H C 1.812 176.866 175.328 -0.458 0.000 1.087 153 H CA 1.989 57.692 56.048 -0.576 0.000 1.291 153 H CB -0.225 29.310 29.762 -0.379 0.000 1.369 153 H HN 0.227 nan 8.280 nan 0.000 0.492 154 Y N 0.156 120.318 120.300 -0.230 0.000 2.680 154 Y HA -0.071 4.479 4.550 -0.000 0.000 0.303 154 Y C 1.969 177.765 175.900 -0.174 0.000 1.166 154 Y CA 0.599 58.569 58.100 -0.216 0.000 1.344 154 Y CB 0.223 38.575 38.460 -0.180 0.000 1.002 154 Y HN 0.406 nan 8.280 nan 0.000 0.537 155 Q N -1.277 118.455 119.800 -0.113 0.000 2.442 155 Q HA 0.226 4.565 4.340 -0.001 0.000 0.228 155 Q C 1.704 177.638 176.000 -0.109 0.000 0.902 155 Q CA 0.834 56.622 55.803 -0.024 0.000 0.933 155 Q CB 0.391 29.112 28.738 -0.029 0.000 1.071 155 Q HN 0.482 nan 8.270 nan 0.000 0.562 156 L N -0.524 120.444 121.223 -0.426 0.000 2.749 156 L HA 0.228 4.568 4.340 -0.001 0.000 0.242 156 L C 1.774 178.363 176.870 -0.468 0.000 1.103 156 L CA 0.040 54.585 54.840 -0.492 0.000 0.906 156 L CB -0.016 41.740 42.059 -0.504 0.000 1.228 156 L HN 0.079 nan 8.230 nan 0.000 0.517 157 N N 0.878 119.276 118.700 -0.503 0.000 2.069 157 N HA -0.249 4.490 4.740 -0.001 0.000 0.191 157 N C 2.102 177.562 175.510 -0.084 0.000 1.031 157 N CA 1.844 54.803 53.050 -0.152 0.000 0.852 157 N CB -0.049 38.204 38.487 -0.391 0.000 1.018 157 N HN 0.465 nan 8.380 nan 0.000 0.423 158 H N -2.308 116.665 119.070 -0.162 0.000 2.489 158 H HA 0.029 4.584 4.556 -0.000 0.000 0.293 158 H C 1.102 176.417 175.328 -0.023 0.000 1.066 158 H CA 1.546 57.553 56.048 -0.069 0.000 1.305 158 H CB -0.773 28.948 29.762 -0.069 0.000 1.386 158 H HN 0.187 nan 8.280 nan 0.000 0.551 159 T N -0.372 113.857 114.554 -0.541 0.000 3.010 159 T HA 0.061 4.411 4.350 -0.001 0.000 0.252 159 T C 0.807 175.438 174.700 -0.114 0.000 1.047 159 T CA 0.439 62.346 62.100 -0.321 0.000 1.140 159 T CB 0.468 69.094 68.868 -0.403 0.000 0.885 159 T HN 0.261 nan 8.240 nan 0.000 0.464 160 K N 1.043 121.414 120.400 -0.048 0.000 2.615 160 K HA 0.202 4.522 4.320 -0.001 0.000 0.249 160 K C 0.093 176.822 176.600 0.215 0.000 0.977 160 K CA -0.303 56.028 56.287 0.074 0.000 0.833 160 K CB 1.464 34.020 32.500 0.093 0.000 1.208 160 K HN -0.266 nan 8.250 nan 0.000 0.443 161 E N 1.452 121.750 120.200 0.163 0.000 2.153 161 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 161 E C -0.030 176.724 176.600 0.256 0.000 0.988 161 E CA 1.093 57.624 56.400 0.218 0.000 0.811 161 E CB 0.177 29.953 29.700 0.127 0.000 0.746 161 E HN 0.502 nan 8.360 nan 0.000 0.466 162 N N 0.937 119.684 118.700 0.078 0.000 2.538 162 N HA 0.009 4.748 4.740 -0.001 0.000 0.291 162 N C 1.112 176.389 175.510 -0.388 0.000 1.323 162 N CA -0.171 52.726 53.050 -0.256 0.000 0.934 162 N CB -0.109 38.170 38.487 -0.347 0.000 1.255 162 N HN 0.349 nan 8.380 nan 0.000 0.509 163 W N 0.804 122.112 121.300 0.014 0.000 2.364 163 W HA -0.184 4.476 4.660 -0.000 0.000 0.281 163 W C 0.831 177.359 176.519 0.015 0.000 1.219 163 W CA 0.277 57.629 57.345 0.011 0.000 1.220 163 W CB -1.154 28.347 29.460 0.069 0.000 1.127 163 W HN 0.119 nan 8.180 nan 0.000 0.556 164 F N 1.351 120.746 119.950 -0.925 0.000 2.558 164 F HA 0.314 4.841 4.527 -0.001 0.000 0.298 164 F C 0.804 176.415 175.800 -0.314 0.000 1.119 164 F CA -0.571 56.918 58.000 -0.852 0.000 1.451 164 F CB -1.350 36.927 39.000 -1.205 0.000 1.091 164 F HN -0.210 nan 8.300 nan 0.000 0.563 165 E N 1.061 120.673 120.200 -0.979 0.000 2.413 165 E HA 0.079 4.429 4.350 -0.001 0.000 0.263 165 E C 0.849 177.301 176.600 -0.246 0.000 1.015 165 E CA 0.566 56.602 56.400 -0.607 0.000 0.916 165 E CB 0.541 29.876 29.700 -0.609 0.000 0.947 165 E HN 0.295 nan 8.360 nan 0.000 0.440 166 S N -0.319 115.294 115.700 -0.144 0.000 3.270 166 S HA -0.231 4.239 4.470 -0.001 0.000 0.293 166 S C 0.508 175.093 174.600 -0.025 0.000 1.278 166 S CA 0.935 59.095 58.200 -0.066 0.000 1.038 166 S CB -1.967 61.193 63.200 -0.066 0.000 1.218 166 S HN 0.633 nan 8.310 nan 0.000 0.659 167 I N -0.718 119.845 120.570 -0.011 0.000 2.945 167 I HA 0.411 4.581 4.170 -0.001 0.000 0.292 167 I C 0.582 176.718 176.117 0.033 0.000 1.093 167 I CA -0.644 60.674 61.300 0.030 0.000 1.336 167 I CB 0.423 38.466 38.000 0.072 0.000 1.435 167 I HN -0.002 nan 8.210 nan 0.000 0.593 168 D N 3.555 123.977 120.400 0.037 0.000 2.472 168 D HA -0.103 4.537 4.640 -0.001 0.000 0.248 168 D C 1.001 177.326 176.300 0.040 0.000 1.174 168 D CA 0.285 54.306 54.000 0.035 0.000 0.883 168 D CB 0.894 41.715 40.800 0.034 0.000 1.149 168 D HN 0.846 nan 8.370 nan 0.000 0.488 169 E N 2.269 122.494 120.200 0.042 0.000 2.478 169 E HA -0.075 4.275 4.350 -0.001 0.000 0.198 169 E C 1.069 177.696 176.600 0.045 0.000 1.046 169 E CA 0.278 56.706 56.400 0.046 0.000 0.870 169 E CB 0.289 30.021 29.700 0.053 0.000 0.818 169 E HN 0.263 nan 8.360 nan 0.000 0.527 170 V N 1.952 121.897 119.914 0.052 0.000 2.391 170 V HA -0.076 4.044 4.120 -0.001 0.000 0.237 170 V C 0.842 176.985 176.094 0.081 0.000 1.046 170 V CA 1.677 64.020 62.300 0.072 0.000 1.053 170 V CB 0.031 31.902 31.823 0.081 0.000 0.704 170 V HN 0.491 nan 8.190 nan 0.000 0.475 171 D N -1.108 119.331 120.400 0.066 0.000 2.865 171 D HA 0.179 4.818 4.640 -0.001 0.000 0.347 171 D C 1.328 177.622 176.300 -0.009 0.000 1.498 171 D CA 0.508 54.529 54.000 0.034 0.000 0.787 171 D CB -0.174 40.696 40.800 0.117 0.000 1.190 171 D HN 0.197 nan 8.370 nan 0.000 0.445 172 G N 0.860 109.669 108.800 0.015 0.000 2.440 172 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.218 172 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.218 172 G C 1.430 176.344 174.900 0.024 0.000 1.154 172 G CA 0.688 45.805 45.100 0.028 0.000 0.767 172 G HN 0.352 nan 8.290 nan 0.000 0.552 173 L N 0.528 121.760 121.223 0.015 0.000 2.046 173 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 173 L C 3.414 180.197 176.870 -0.145 0.000 1.077 173 L CA 1.036 55.887 54.840 0.018 0.000 0.747 173 L CB -0.455 41.629 42.059 0.041 0.000 0.896 173 L HN 0.314 nan 8.230 nan 0.000 0.432 174 A N 0.132 122.797 122.820 -0.258 0.000 1.898 174 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 174 A C 2.340 179.794 177.584 -0.218 0.000 1.181 174 A CA 1.602 53.361 52.037 -0.464 0.000 0.620 174 A CB -0.272 18.321 19.000 -0.679 0.000 0.819 174 A HN 0.320 nan 8.150 nan 0.000 0.442 175 K N -0.988 119.354 120.400 -0.097 0.000 2.076 175 K HA 0.003 4.323 4.320 -0.001 0.000 0.204 175 K C 1.887 178.467 176.600 -0.033 0.000 1.051 175 K CA 1.100 57.364 56.287 -0.038 0.000 0.949 175 K CB -0.299 32.197 32.500 -0.006 0.000 0.726 175 K HN 0.373 nan 8.250 nan 0.000 0.443 176 L N 0.967 122.189 121.223 -0.003 0.000 2.131 176 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 176 L C 1.768 178.667 176.870 0.049 0.000 1.092 176 L CA 1.509 56.369 54.840 0.033 0.000 0.759 176 L CB -0.425 41.691 42.059 0.094 0.000 0.903 176 L HN 0.360 nan 8.230 nan 0.000 0.435 177 W N 1.085 122.265 121.300 -0.200 0.000 2.345 177 W HA -0.254 4.405 4.660 -0.001 0.000 0.315 177 W C 2.229 178.665 176.519 -0.137 0.000 1.116 177 W CA 1.189 58.402 57.345 -0.220 0.000 1.239 177 W CB -0.541 28.679 29.460 -0.401 0.000 1.217 177 W HN 0.494 nan 8.180 nan 0.000 0.455 178 N N 0.665 119.062 118.700 -0.506 0.000 2.334 178 N HA -0.142 4.597 4.740 -0.001 0.000 0.187 178 N C 1.610 176.937 175.510 -0.305 0.000 1.016 178 N CA 2.146 54.900 53.050 -0.493 0.000 0.879 178 N CB -1.532 36.869 38.487 -0.143 0.000 0.965 178 N HN 0.204 nan 8.380 nan 0.000 0.438 179 G N -0.627 108.053 108.800 -0.200 0.000 2.744 179 G HA2 0.029 3.989 3.960 -0.001 0.000 0.211 179 G HA3 0.029 3.989 3.960 -0.001 0.000 0.211 179 G C 1.102 175.913 174.900 -0.149 0.000 1.143 179 G CA 0.446 45.467 45.100 -0.131 0.000 0.788 179 G HN 0.443 nan 8.290 nan 0.000 0.534 180 L N -1.209 119.877 121.223 -0.228 0.000 2.993 180 L HA 0.435 4.775 4.340 -0.001 0.000 0.264 180 L C 1.530 178.212 176.870 -0.313 0.000 1.154 180 L CA 0.068 54.783 54.840 -0.207 0.000 0.972 180 L CB 0.333 42.308 42.059 -0.140 0.000 1.373 180 L HN 0.079 nan 8.230 nan 0.000 0.564 181 N N 1.071 119.457 118.700 -0.523 0.000 2.609 181 N HA -0.060 4.680 4.740 -0.001 0.000 0.190 181 N C -0.447 174.881 175.510 -0.302 0.000 1.157 181 N CA 0.340 53.027 53.050 -0.604 0.000 0.918 181 N CB -0.334 37.622 38.487 -0.885 0.000 0.978 181 N HN 0.485 nan 8.380 nan 0.000 0.448 182 N N -0.194 118.374 118.700 -0.221 0.000 2.426 182 N HA 0.030 4.770 4.740 -0.001 0.000 0.257 182 N C -0.872 174.575 175.510 -0.105 0.000 1.002 182 N CA -0.360 52.607 53.050 -0.139 0.000 0.942 182 N CB 1.251 39.670 38.487 -0.114 0.000 1.112 182 N HN 0.013 nan 8.380 nan 0.000 0.499 183 S N 1.627 117.278 115.700 -0.083 0.000 3.821 183 S HA -0.192 4.278 4.470 -0.001 0.000 0.161 183 S C 0.250 174.816 174.600 -0.055 0.000 0.337 183 S CA 0.472 58.636 58.200 -0.060 0.000 1.411 183 S CB -0.633 62.539 63.200 -0.046 0.000 1.415 183 S HN 0.675 nan 8.310 nan 0.000 0.281 184 S N 2.330 117.995 115.700 -0.059 0.000 5.452 184 S HA 0.192 4.661 4.470 -0.001 0.000 0.133 184 S C 0.630 175.206 174.600 -0.040 0.000 1.088 184 S CA -0.091 58.080 58.200 -0.049 0.000 1.304 184 S CB -0.070 63.095 63.200 -0.059 0.000 2.087 184 S HN 0.631 nan 8.310 nan 0.000 0.718 185 D N 2.305 122.677 120.400 -0.046 0.000 2.338 185 D HA 0.152 4.792 4.640 -0.001 0.000 0.208 185 D C 0.806 177.096 176.300 -0.018 0.000 0.997 185 D CA 0.521 54.504 54.000 -0.029 0.000 0.880 185 D CB -0.121 40.661 40.800 -0.031 0.000 0.980 185 D HN 0.388 nan 8.370 nan 0.000 0.509 186 V N 1.333 121.224 119.914 -0.038 0.000 2.953 186 V HA 0.031 4.151 4.120 -0.001 0.000 0.304 186 V C 0.537 176.638 176.094 0.012 0.000 1.138 186 V CA -0.547 61.744 62.300 -0.014 0.000 1.266 186 V CB 0.446 32.226 31.823 -0.072 0.000 0.923 186 V HN 0.024 nan 8.190 nan 0.000 0.505 187 V N 2.498 122.436 119.914 0.040 0.000 2.250 187 V HA 0.403 4.523 4.120 -0.001 0.000 0.268 187 V C 0.903 177.020 176.094 0.037 0.000 1.043 187 V CA 0.129 62.445 62.300 0.027 0.000 0.814 187 V CB 0.393 32.224 31.823 0.014 0.000 1.072 187 V HN 0.977 nan 8.190 nan 0.000 0.451 188 V N 2.893 122.831 119.914 0.039 0.000 2.527 188 V HA -0.192 3.928 4.120 -0.001 0.000 0.255 188 V C 1.200 177.316 176.094 0.036 0.000 1.081 188 V CA 2.549 64.883 62.300 0.057 0.000 1.092 188 V CB -0.260 31.587 31.823 0.040 0.000 0.673 188 V HN 1.086 nan 8.190 nan 0.000 0.470 189 D N 0.209 120.616 120.400 0.012 0.000 2.453 189 D HA 0.378 5.018 4.640 -0.001 0.000 0.223 189 D C -0.691 175.594 176.300 -0.025 0.000 1.183 189 D CA -0.156 53.842 54.000 -0.004 0.000 0.933 189 D CB 0.241 41.038 40.800 -0.005 0.000 1.038 189 D HN 0.308 nan 8.370 nan 0.000 0.513 190 I N 2.985 123.531 120.570 -0.040 0.000 2.622 190 I HA 0.186 4.355 4.170 -0.001 0.000 0.283 190 I C -1.685 174.367 176.117 -0.109 0.000 1.202 190 I CA -0.637 60.605 61.300 -0.097 0.000 1.075 190 I CB 1.441 39.338 38.000 -0.171 0.000 1.274 190 I HN 0.082 nan 8.210 nan 0.000 0.450 191 D N 8.811 129.180 120.400 -0.052 0.000 2.339 191 D HA 0.421 5.061 4.640 -0.001 0.000 0.256 191 D C -0.115 176.131 176.300 -0.090 0.000 1.214 191 D CA 0.521 54.486 54.000 -0.058 0.000 0.877 191 D CB 1.231 42.013 40.800 -0.031 0.000 1.111 191 D HN 0.407 nan 8.370 nan 0.000 0.478 192 I N 1.071 121.538 120.570 -0.172 0.000 2.569 192 I HA 0.229 4.399 4.170 -0.001 0.000 0.296 192 I C 0.076 176.071 176.117 -0.203 0.000 1.028 192 I CA -0.614 60.548 61.300 -0.231 0.000 1.082 192 I CB 2.382 40.166 38.000 -0.361 0.000 1.264 192 I HN 0.004 nan 8.210 nan 0.000 0.429 193 T N 6.172 120.607 114.554 -0.197 0.000 2.847 193 T HA 0.581 4.930 4.350 -0.001 0.000 0.291 193 T C -0.350 174.146 174.700 -0.340 0.000 0.998 193 T CA -0.290 61.645 62.100 -0.275 0.000 0.967 193 T CB 0.783 69.509 68.868 -0.236 0.000 0.954 193 T HN 0.249 nan 8.240 nan 0.000 0.441 194 I N 3.551 123.885 120.570 -0.394 0.000 2.339 194 I HA 0.363 4.532 4.170 -0.001 0.000 0.290 194 I C -0.913 174.962 176.117 -0.403 0.000 0.994 194 I CA -0.974 60.128 61.300 -0.329 0.000 1.191 194 I CB 1.110 38.948 38.000 -0.269 0.000 1.343 194 I HN 0.560 nan 8.210 nan 0.000 0.458 195 Y N 5.600 125.835 120.300 -0.109 0.000 2.367 195 Y HA 0.390 4.940 4.550 -0.001 0.000 0.342 195 Y C 0.076 175.916 175.900 -0.100 0.000 0.979 195 Y CA -0.671 57.356 58.100 -0.121 0.000 1.161 195 Y CB 1.269 39.623 38.460 -0.177 0.000 1.155 195 Y HN 0.198 nan 8.280 nan 0.000 0.503 196 V N 5.984 125.923 119.914 0.041 0.000 2.398 196 V HA 0.395 4.514 4.120 -0.001 0.000 0.286 196 V C -0.059 176.150 176.094 0.192 0.000 1.026 196 V CA -0.921 61.451 62.300 0.120 0.000 0.868 196 V CB 1.191 33.106 31.823 0.154 0.000 0.982 196 V HN 0.595 nan 8.190 nan 0.000 0.443 197 L N 4.386 125.700 121.223 0.152 0.000 2.331 197 L HA 0.600 4.939 4.340 -0.001 0.000 0.275 197 L C 0.694 177.641 176.870 0.128 0.000 1.022 197 L CA -0.728 54.185 54.840 0.122 0.000 0.812 197 L CB 1.331 43.427 42.059 0.062 0.000 1.257 197 L HN 0.729 nan 8.230 nan 0.000 0.435 198 N N 0.769 119.530 118.700 0.102 0.000 2.741 198 N HA -0.223 4.517 4.740 -0.001 0.000 0.251 198 N C 0.559 176.102 175.510 0.055 0.000 1.112 198 N CA 1.119 54.215 53.050 0.076 0.000 0.750 198 N CB -0.949 37.583 38.487 0.075 0.000 1.119 198 N HN 0.811 nan 8.380 nan 0.000 0.561 199 A N -0.728 122.125 122.820 0.055 0.000 2.195 199 A HA 0.264 4.584 4.320 -0.001 0.000 0.210 199 A C 0.804 178.262 177.584 -0.211 0.000 1.165 199 A CA 0.538 52.533 52.037 -0.069 0.000 0.806 199 A CB 0.561 19.549 19.000 -0.020 0.000 0.847 199 A HN 0.231 nan 8.150 nan 0.000 0.482 200 I N -2.114 118.370 120.570 -0.142 0.000 2.740 200 I HA 0.573 4.742 4.170 -0.001 0.000 0.303 200 I C 1.307 177.398 176.117 -0.044 0.000 1.044 200 I CA 0.509 61.717 61.300 -0.154 0.000 1.064 200 I CB 0.850 38.743 38.000 -0.178 0.000 1.249 200 I HN 0.398 nan 8.210 nan 0.000 0.433 201 G N 3.183 111.976 108.800 -0.013 0.000 2.241 201 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.244 201 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.244 201 G C 0.616 175.539 174.900 0.039 0.000 0.998 201 G CA 0.209 45.327 45.100 0.029 0.000 0.621 201 G HN 1.017 nan 8.290 nan 0.000 0.519 202 G N -0.046 108.768 108.800 0.024 0.000 3.022 202 G HA2 0.447 4.407 3.960 -0.001 0.000 0.157 202 G HA3 0.447 4.407 3.960 -0.001 0.000 0.157 202 G C 0.429 175.360 174.900 0.052 0.000 1.691 202 G CA 0.191 45.310 45.100 0.032 0.000 1.079 202 G HN 0.554 nan 8.290 nan 0.000 0.549 203 R N -0.381 120.144 120.500 0.041 0.000 2.522 203 R HA 0.082 4.421 4.340 -0.001 0.000 0.284 203 R C 1.139 177.493 176.300 0.090 0.000 1.032 203 R CA -0.346 55.792 56.100 0.063 0.000 1.049 203 R CB 0.052 30.373 30.300 0.035 0.000 0.956 203 R HN 0.370 nan 8.270 nan 0.000 0.422 204 F N 3.725 123.653 119.950 -0.037 0.000 2.161 204 F HA -0.265 4.261 4.527 -0.001 0.000 0.300 204 F C 1.912 177.680 175.800 -0.053 0.000 1.089 204 F CA 2.345 60.317 58.000 -0.046 0.000 1.282 204 F CB -0.048 38.931 39.000 -0.035 0.000 1.010 204 F HN 0.729 nan 8.300 nan 0.000 0.485 205 D N -0.599 119.757 120.400 -0.073 0.000 2.219 205 D HA -0.219 4.420 4.640 -0.001 0.000 0.205 205 D C 1.739 177.923 176.300 -0.194 0.000 0.970 205 D CA 1.161 55.061 54.000 -0.166 0.000 0.851 205 D CB -0.824 39.941 40.800 -0.058 0.000 0.943 205 D HN 0.452 nan 8.370 nan 0.000 0.488 206 Q N 0.072 119.783 119.800 -0.148 0.000 2.172 206 Q HA -0.037 4.302 4.340 -0.001 0.000 0.200 206 Q C 2.131 177.977 176.000 -0.257 0.000 0.964 206 Q CA 1.357 57.066 55.803 -0.157 0.000 0.855 206 Q CB -0.040 28.641 28.738 -0.095 0.000 0.918 206 Q HN 0.271 nan 8.270 nan 0.000 0.444 207 T N 0.516 114.898 114.554 -0.286 0.000 2.746 207 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 207 T C 1.996 176.437 174.700 -0.432 0.000 1.039 207 T CA 1.178 63.063 62.100 -0.358 0.000 1.142 207 T CB -0.100 68.602 68.868 -0.276 0.000 0.866 207 T HN 0.043 nan 8.240 nan 0.000 0.444 208 V N 1.280 120.894 119.914 -0.501 0.000 2.453 208 V HA -0.129 3.990 4.120 -0.001 0.000 0.247 208 V C 2.596 178.540 176.094 -0.250 0.000 1.048 208 V CA 1.501 63.556 62.300 -0.409 0.000 1.049 208 V CB -0.624 30.910 31.823 -0.482 0.000 0.672 208 V HN 0.328 nan 8.190 nan 0.000 0.457 209 Q N 0.534 120.199 119.800 -0.226 0.000 2.124 209 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 209 Q C 2.349 178.255 176.000 -0.157 0.000 0.977 209 Q CA 2.199 57.922 55.803 -0.134 0.000 0.850 209 Q CB -0.479 28.201 28.738 -0.098 0.000 0.901 209 Q HN 0.609 nan 8.270 nan 0.000 0.429 210 S N -0.099 115.401 115.700 -0.335 0.000 2.368 210 S HA -0.093 4.376 4.470 -0.001 0.000 0.225 210 S C 1.676 176.130 174.600 -0.244 0.000 1.030 210 S CA 1.159 59.052 58.200 -0.512 0.000 0.999 210 S CB -0.227 62.473 63.200 -0.834 0.000 0.844 210 S HN 0.366 nan 8.310 nan 0.000 0.459 211 I N 2.391 122.806 120.570 -0.258 0.000 2.315 211 I HA -0.103 4.066 4.170 -0.001 0.000 0.248 211 I C 2.267 178.459 176.117 0.126 0.000 1.117 211 I CA 1.057 62.308 61.300 -0.081 0.000 1.404 211 I CB -1.595 36.353 38.000 -0.086 0.000 1.071 211 I HN 0.291 nan 8.210 nan 0.000 0.419 212 N N 1.168 119.923 118.700 0.091 0.000 2.058 212 N HA -0.224 4.516 4.740 -0.001 0.000 0.191 212 N C 1.790 177.424 175.510 0.207 0.000 1.037 212 N CA 1.552 54.696 53.050 0.157 0.000 0.848 212 N CB -0.049 38.473 38.487 0.058 0.000 1.021 212 N HN 0.199 nan 8.380 nan 0.000 0.422 213 Q N 0.082 119.996 119.800 0.191 0.000 2.135 213 Q HA -0.116 4.224 4.340 -0.001 0.000 0.204 213 Q C 2.086 178.242 176.000 0.261 0.000 0.981 213 Q CA 0.685 56.649 55.803 0.268 0.000 0.856 213 Q CB -0.766 28.234 28.738 0.437 0.000 0.902 213 Q HN 0.438 nan 8.270 nan 0.000 0.425 214 L N -0.230 121.140 121.223 0.245 0.000 2.013 214 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 214 L C 2.036 178.935 176.870 0.047 0.000 1.073 214 L CA 1.807 56.732 54.840 0.141 0.000 0.753 214 L CB -0.755 41.385 42.059 0.135 0.000 0.890 214 L HN 0.090 nan 8.230 nan 0.000 0.432 215 Y N -0.438 119.914 120.300 0.086 0.000 2.133 215 Y HA -0.201 4.349 4.550 -0.001 0.000 0.287 215 Y C 2.473 178.404 175.900 0.052 0.000 1.134 215 Y CA 2.037 60.169 58.100 0.053 0.000 1.133 215 Y CB -0.414 38.068 38.460 0.036 0.000 0.987 215 Y HN 0.134 nan 8.280 nan 0.000 0.502 216 I N -0.603 120.112 120.570 0.243 0.000 2.163 216 I HA -0.401 3.769 4.170 -0.001 0.000 0.243 216 I C 2.303 178.501 176.117 0.135 0.000 1.085 216 I CA 1.714 63.112 61.300 0.163 0.000 1.347 216 I CB -0.439 37.664 38.000 0.172 0.000 1.044 216 I HN 0.282 nan 8.210 nan 0.000 0.408 217 M N 0.068 119.774 119.600 0.177 0.000 2.149 217 M HA -0.241 4.239 4.480 -0.001 0.000 0.261 217 M C 2.032 178.410 176.300 0.131 0.000 1.064 217 M CA 1.913 57.347 55.300 0.224 0.000 1.102 217 M CB -0.575 32.139 32.600 0.191 0.000 1.369 217 M HN 0.252 nan 8.290 nan 0.000 0.408 218 N N 0.600 119.341 118.700 0.069 0.000 2.188 218 N HA -0.202 4.538 4.740 -0.001 0.000 0.184 218 N C 1.566 177.081 175.510 0.008 0.000 1.018 218 N CA 1.633 54.700 53.050 0.028 0.000 0.858 218 N CB -0.018 38.475 38.487 0.009 0.000 0.989 218 N HN 0.536 nan 8.380 nan 0.000 0.426 219 E N -1.090 119.116 120.200 0.009 0.000 2.152 219 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 219 E C 0.571 177.100 176.600 -0.118 0.000 0.983 219 E CA 1.175 57.561 56.400 -0.024 0.000 0.818 219 E CB -0.070 29.633 29.700 0.006 0.000 0.758 219 E HN 0.307 nan 8.360 nan 0.000 0.467 220 D N -0.176 120.083 120.400 -0.236 0.000 2.262 220 D HA -0.007 4.633 4.640 -0.001 0.000 0.212 220 D C -0.209 175.600 176.300 -0.819 0.000 0.964 220 D CA 0.833 54.477 54.000 -0.592 0.000 0.875 220 D CB 0.216 40.495 40.800 -0.868 0.000 0.996 220 D HN 0.272 nan 8.370 nan 0.000 0.497 221 Y N 0.173 120.514 120.300 0.069 0.000 2.584 221 Y HA 0.270 4.820 4.550 -0.001 0.000 0.358 221 Y C -1.778 174.122 175.900 -0.000 0.000 1.028 221 Y CA -2.232 55.898 58.100 0.050 0.000 1.148 221 Y CB 1.200 39.700 38.460 0.067 0.000 1.126 221 Y HN -0.111 nan 8.280 nan 0.000 0.658 222 P HA -0.202 nan 4.420 nan 0.000 0.219 222 P C 0.663 177.965 177.300 0.003 0.000 1.146 222 P CA 1.484 64.595 63.100 0.018 0.000 0.808 222 P CB 0.518 32.221 31.700 0.004 0.000 0.779 223 K N -0.414 119.997 120.400 0.019 0.000 2.444 223 K HA 0.147 4.467 4.320 -0.001 0.000 0.193 223 K C 0.230 176.794 176.600 -0.059 0.000 1.024 223 K CA 0.027 56.301 56.287 -0.021 0.000 1.077 223 K CB 0.300 32.791 32.500 -0.014 0.000 0.833 223 K HN 0.056 nan 8.250 nan 0.000 0.517 224 V N 2.132 122.019 119.914 -0.047 0.000 2.364 224 V HA 0.099 4.219 4.120 -0.001 0.000 0.272 224 V C -0.013 175.982 176.094 -0.166 0.000 1.036 224 V CA -0.365 61.867 62.300 -0.113 0.000 0.880 224 V CB 1.369 33.141 31.823 -0.084 0.000 0.991 224 V HN 0.049 nan 8.190 nan 0.000 0.460 225 T N 5.155 119.562 114.554 -0.245 0.000 2.749 225 T HA 0.533 4.883 4.350 -0.001 0.000 0.287 225 T C -0.200 174.187 174.700 -0.523 0.000 0.970 225 T CA -0.297 61.576 62.100 -0.378 0.000 0.980 225 T CB 1.408 70.049 68.868 -0.378 0.000 0.924 225 T HN 0.334 nan 8.240 nan 0.000 0.456 226 V N 4.380 123.934 119.914 -0.601 0.000 2.483 226 V HA 0.584 4.703 4.120 -0.001 0.000 0.295 226 V C -0.893 174.698 176.094 -0.839 0.000 1.035 226 V CA -0.803 61.116 62.300 -0.635 0.000 0.896 226 V CB 1.157 32.674 31.823 -0.511 0.000 0.986 226 V HN 0.763 nan 8.190 nan 0.000 0.447 227 F N 3.930 123.602 119.950 -0.462 0.000 2.499 227 F HA 0.588 5.114 4.527 -0.001 0.000 0.333 227 F C -0.417 175.230 175.800 -0.254 0.000 1.138 227 F CA -0.767 57.061 58.000 -0.287 0.000 0.945 227 F CB 1.505 40.337 39.000 -0.280 0.000 1.181 227 F HN 0.288 nan 8.300 nan 0.000 0.435 228 F N 4.825 124.890 119.950 0.192 0.000 2.404 228 F HA 0.394 4.920 4.527 -0.001 0.000 0.358 228 F C 0.098 175.980 175.800 0.136 0.000 1.120 228 F CA -0.681 57.391 58.000 0.120 0.000 1.144 228 F CB 0.548 39.581 39.000 0.055 0.000 1.133 228 F HN 0.116 nan 8.300 nan 0.000 0.495 229 I N 3.723 124.447 120.570 0.257 0.000 2.312 229 I HA 0.242 4.412 4.170 -0.001 0.000 0.290 229 I C 0.439 176.653 176.117 0.163 0.000 1.008 229 I CA -0.229 61.172 61.300 0.168 0.000 1.226 229 I CB 0.889 38.910 38.000 0.035 0.000 1.371 229 I HN 0.586 nan 8.210 nan 0.000 0.468 230 T N 1.148 115.799 114.554 0.162 0.000 2.841 230 T HA 0.333 4.683 4.350 -0.001 0.000 0.276 230 T C 1.106 175.875 174.700 0.115 0.000 1.003 230 T CA -0.342 61.832 62.100 0.123 0.000 0.995 230 T CB 1.506 70.436 68.868 0.104 0.000 1.260 230 T HN 0.485 nan 8.240 nan 0.000 0.581 231 T N 1.225 115.834 114.554 0.092 0.000 2.881 231 T HA -0.033 4.317 4.350 -0.001 0.000 0.270 231 T C 1.352 176.109 174.700 0.094 0.000 1.068 231 T CA 1.790 63.941 62.100 0.085 0.000 1.131 231 T CB -0.435 68.473 68.868 0.066 0.000 0.871 231 T HN 0.703 nan 8.240 nan 0.000 0.479 232 N N 0.408 119.169 118.700 0.101 0.000 2.463 232 N HA 0.123 4.862 4.740 -0.001 0.000 0.183 232 N C -0.017 175.581 175.510 0.147 0.000 1.064 232 N CA 0.272 53.388 53.050 0.110 0.000 0.879 232 N CB 0.669 39.209 38.487 0.089 0.000 1.148 232 N HN 0.435 nan 8.380 nan 0.000 0.451 233 D N -0.533 119.966 120.400 0.165 0.000 2.768 233 D HA 0.237 4.877 4.640 -0.001 0.000 0.327 233 D C -1.056 175.392 176.300 0.246 0.000 1.302 233 D CA -0.588 53.541 54.000 0.215 0.000 0.897 233 D CB 1.516 42.433 40.800 0.195 0.000 1.420 233 D HN -0.147 nan 8.370 nan 0.000 0.494 234 I N 0.374 121.124 120.570 0.300 0.000 2.404 234 I HA 0.473 4.642 4.170 -0.001 0.000 0.293 234 I C -1.213 175.155 176.117 0.418 0.000 0.992 234 I CA -0.759 60.740 61.300 0.332 0.000 1.149 234 I CB 1.078 39.230 38.000 0.253 0.000 1.315 234 I HN 0.266 nan 8.210 nan 0.000 0.446 235 I N 8.053 128.893 120.570 0.450 0.000 2.465 235 I HA 0.500 4.670 4.170 -0.001 0.000 0.291 235 I C -0.903 175.504 176.117 0.483 0.000 1.014 235 I CA -0.532 60.981 61.300 0.356 0.000 1.093 235 I CB 1.584 39.727 38.000 0.238 0.000 1.267 235 I HN 0.507 nan 8.210 nan 0.000 0.431 236 F N 4.646 124.670 119.950 0.122 0.000 2.754 236 F HA 0.747 5.273 4.527 -0.001 0.000 0.320 236 F C -1.801 173.952 175.800 -0.077 0.000 1.156 236 F CA -1.395 56.578 58.000 -0.046 0.000 0.950 236 F CB 0.821 39.765 39.000 -0.093 0.000 1.388 236 F HN 0.175 nan 8.300 nan 0.000 0.485 237 L N 2.108 123.313 121.223 -0.030 0.000 2.317 237 L HA 0.639 4.979 4.340 -0.001 0.000 0.281 237 L C -1.102 175.779 176.870 0.019 0.000 1.024 237 L CA -0.642 54.123 54.840 -0.124 0.000 0.810 237 L CB 1.550 43.494 42.059 -0.192 0.000 1.240 237 L HN 0.641 nan 8.230 nan 0.000 0.427 238 L N 4.899 126.125 121.223 0.006 0.000 2.312 238 L HA 0.435 4.775 4.340 -0.001 0.000 0.281 238 L C 0.039 176.960 176.870 0.084 0.000 1.070 238 L CA -0.639 54.261 54.840 0.101 0.000 0.805 238 L CB 0.952 43.081 42.059 0.116 0.000 1.174 238 L HN 0.568 nan 8.230 nan 0.000 0.434 239 K N 2.679 123.137 120.400 0.097 0.000 2.118 239 K HA 0.222 4.542 4.320 -0.001 0.000 0.267 239 K C -0.236 176.424 176.600 0.101 0.000 0.991 239 K CA -0.844 55.493 56.287 0.084 0.000 0.916 239 K CB 1.416 33.956 32.500 0.067 0.000 1.041 239 K HN 0.384 nan 8.250 nan 0.000 0.455 240 K N 1.454 121.910 120.400 0.092 0.000 2.511 240 K HA -0.060 4.260 4.320 -0.001 0.000 0.277 240 K C 0.331 176.988 176.600 0.095 0.000 1.025 240 K CA 1.217 57.559 56.287 0.091 0.000 1.112 240 K CB -0.187 32.358 32.500 0.075 0.000 0.859 240 K HN 0.814 nan 8.250 nan 0.000 0.485 241 G N 1.532 110.395 108.800 0.105 0.000 2.428 241 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.202 241 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.202 241 G C -0.954 174.031 174.900 0.142 0.000 1.247 241 G CA -0.461 44.707 45.100 0.113 0.000 1.020 241 G HN 0.588 nan 8.290 nan 0.000 0.529 242 V N 2.242 122.250 119.914 0.156 0.000 2.530 242 V HA 0.463 4.583 4.120 -0.001 0.000 0.282 242 V C 0.255 176.492 176.094 0.239 0.000 1.048 242 V CA -0.436 61.974 62.300 0.183 0.000 0.997 242 V CB 1.254 33.167 31.823 0.150 0.000 0.987 242 V HN 0.629 nan 8.190 nan 0.000 0.477 243 N N 2.839 121.684 118.700 0.242 0.000 2.296 243 N HA 0.355 5.095 4.740 -0.001 0.000 0.294 243 N C -1.687 173.994 175.510 0.285 0.000 1.033 243 N CA -0.481 52.731 53.050 0.270 0.000 0.839 243 N CB 2.686 41.309 38.487 0.227 0.000 1.395 243 N HN 0.710 nan 8.380 nan 0.000 0.479 244 Y N 2.715 123.116 120.300 0.169 0.000 2.338 244 Y HA 0.478 5.028 4.550 0.000 0.000 0.328 244 Y C -1.279 174.641 175.900 0.032 0.000 0.965 244 Y CA -0.986 57.133 58.100 0.032 0.000 1.208 244 Y CB 0.434 38.893 38.460 -0.001 0.000 1.132 244 Y HN 0.366 nan 8.280 nan 0.000 0.469 245 I N 5.967 126.185 120.570 -0.587 0.000 2.321 245 I HA 0.419 4.589 4.170 -0.001 0.000 0.291 245 I C -0.071 175.554 176.117 -0.819 0.000 0.998 245 I CA -0.005 60.907 61.300 -0.647 0.000 1.227 245 I CB 1.272 38.741 38.000 -0.886 0.000 1.368 245 I HN 0.632 nan 8.210 nan 0.000 0.466 246 S N 5.845 121.194 115.700 -0.585 0.000 2.634 246 S HA 0.945 5.414 4.470 -0.001 0.000 0.296 246 S C -0.996 173.482 174.600 -0.203 0.000 1.104 246 S CA -0.640 57.185 58.200 -0.625 0.000 0.920 246 S CB 2.012 64.932 63.200 -0.467 0.000 1.111 246 S HN 0.512 nan 8.310 nan 0.000 0.493 247 Y N -1.949 118.408 120.300 0.095 0.000 2.702 247 Y HA 0.539 5.089 4.550 -0.000 0.000 0.336 247 Y C 0.751 176.737 175.900 0.142 0.000 1.203 247 Y CA -1.264 56.943 58.100 0.178 0.000 1.072 247 Y CB 0.762 39.430 38.460 0.347 0.000 1.327 247 Y HN 0.685 nan 8.280 nan 0.000 0.456 248 K N 1.055 121.630 120.400 0.291 0.000 2.026 248 K HA -0.099 4.221 4.320 -0.001 0.000 0.208 248 K C -0.622 176.110 176.600 0.219 0.000 1.048 248 K CA 2.065 58.460 56.287 0.180 0.000 0.929 248 K CB -0.113 32.464 32.500 0.127 0.000 0.713 248 K HN 0.939 nan 8.250 nan 0.000 0.439 249 N N -2.501 116.388 118.700 0.315 0.000 3.043 249 N HA 0.111 4.851 4.740 -0.001 0.000 0.243 249 N C -0.631 174.939 175.510 0.101 0.000 1.347 249 N CA -0.829 52.376 53.050 0.258 0.000 0.896 249 N CB 0.641 39.181 38.487 0.089 0.000 1.501 249 N HN -0.139 nan 8.380 nan 0.000 0.504 250 R N -0.113 120.328 120.500 -0.099 0.000 2.241 250 R HA 0.156 4.496 4.340 -0.001 0.000 0.224 250 R C 1.107 176.932 176.300 -0.792 0.000 1.101 250 R CA 0.724 56.378 56.100 -0.743 0.000 0.995 250 R CB -0.485 29.502 30.300 -0.522 0.000 0.870 250 R HN 0.523 nan 8.270 nan 0.000 0.463 251 L N 0.865 121.876 121.223 -0.353 0.000 2.201 251 L HA -0.153 4.187 4.340 -0.001 0.000 0.212 251 L C 2.567 179.280 176.870 -0.261 0.000 1.105 251 L CA 1.044 55.729 54.840 -0.258 0.000 0.775 251 L CB -0.327 41.655 42.059 -0.130 0.000 0.913 251 L HN 0.327 nan 8.230 nan 0.000 0.440 252 M N -0.850 118.612 119.600 -0.231 0.000 2.213 252 M HA -0.173 4.307 4.480 -0.001 0.000 0.263 252 M C 1.612 177.830 176.300 -0.137 0.000 1.062 252 M CA 1.994 57.219 55.300 -0.125 0.000 1.105 252 M CB -0.540 32.056 32.600 -0.008 0.000 1.385 252 M HN 0.225 nan 8.290 nan 0.000 0.417 253 F N -1.961 117.758 119.950 -0.384 0.000 2.746 253 F HA 0.465 4.991 4.527 -0.001 0.000 0.320 253 F C 0.052 175.750 175.800 -0.170 0.000 1.097 253 F CA -0.980 56.794 58.000 -0.376 0.000 1.195 253 F CB -0.472 38.031 39.000 -0.829 0.000 1.056 253 F HN 0.143 nan 8.300 nan 0.000 0.562 254 H N 1.628 120.342 119.070 -0.594 0.000 3.036 254 H HA 0.419 4.975 4.556 -0.000 0.000 0.295 254 H C -0.680 174.485 175.328 -0.272 0.000 1.124 254 H CA -0.936 54.872 56.048 -0.400 0.000 1.507 254 H CB 0.772 30.207 29.762 -0.546 0.000 1.591 254 H HN 0.057 nan 8.280 nan 0.000 0.510 255 K N 2.971 123.122 120.400 -0.415 0.000 2.550 255 K HA -0.069 4.251 4.320 -0.001 0.000 0.280 255 K C 0.277 176.684 176.600 -0.322 0.000 0.987 255 K CA 0.501 56.606 56.287 -0.304 0.000 1.048 255 K CB 0.434 32.794 32.500 -0.234 0.000 0.879 255 K HN 0.664 nan 8.250 nan 0.000 0.491 260 S N 3.601 119.345 115.700 0.073 0.000 2.480 260 S HA 0.602 5.072 4.470 -0.001 0.000 0.286 260 S C -1.495 173.202 174.600 0.162 0.000 1.180 260 S CA -1.427 56.832 58.200 0.097 0.000 1.075 260 S CB 1.425 64.686 63.200 0.102 0.000 0.996 260 S HN 0.352 nan 8.310 nan 0.000 0.487 261 P HA 0.040 nan 4.420 nan 0.000 0.222 261 P C 0.354 177.649 177.300 -0.009 0.000 1.153 261 P CA 0.702 63.835 63.100 0.055 0.000 0.798 261 P CB -0.156 31.547 31.700 0.007 0.000 0.796 262 T N -3.096 111.376 114.554 -0.137 0.000 2.907 262 T HA 0.532 4.882 4.350 -0.001 0.000 0.292 262 T C -3.110 171.197 174.700 -0.655 0.000 1.043 262 T CA -2.636 59.249 62.100 -0.358 0.000 1.003 262 T CB 2.252 71.007 68.868 -0.188 0.000 1.084 262 T HN -0.150 nan 8.240 nan 0.000 0.483 263 P HA 0.238 nan 4.420 nan 0.000 0.276 263 P C -0.231 176.983 177.300 -0.144 0.000 1.230 263 P CA -0.105 62.671 63.100 -0.540 0.000 0.776 263 P CB 0.518 32.057 31.700 -0.268 0.000 0.888 264 T N 2.691 117.228 114.554 -0.028 0.000 2.868 264 T HA 0.438 4.787 4.350 -0.001 0.000 0.292 264 T C 0.386 175.120 174.700 0.057 0.000 1.028 264 T CA 0.180 62.293 62.100 0.022 0.000 1.059 264 T CB 0.055 68.952 68.868 0.048 0.000 0.991 264 T HN 0.762 nan 8.240 nan 0.000 0.531 265 C N -0.420 118.901 119.300 0.034 0.000 3.306 265 C HA 0.986 5.446 4.460 -0.001 0.000 0.335 265 C C -0.215 174.784 174.990 0.014 0.000 1.382 265 C CA -0.737 58.306 59.018 0.041 0.000 1.254 265 C CB 0.964 28.716 27.740 0.020 0.000 1.555 265 C HN 1.135 nan 8.230 nan 0.000 0.463 266 G N 0.134 108.943 108.800 0.014 0.000 2.718 266 G HA2 0.690 4.650 3.960 -0.001 0.000 0.295 266 G HA3 0.690 4.650 3.960 -0.001 0.000 0.295 266 G C -2.098 172.804 174.900 0.004 0.000 1.421 266 G CA -0.781 44.324 45.100 0.008 0.000 0.902 266 G HN 0.995 nan 8.290 nan 0.000 0.501 267 L N 1.374 122.613 121.223 0.027 0.000 2.316 267 L HA 0.475 4.815 4.340 -0.001 0.000 0.280 267 L C -0.687 176.231 176.870 0.079 0.000 1.006 267 L CA -0.580 54.289 54.840 0.048 0.000 0.836 267 L CB 1.526 43.633 42.059 0.081 0.000 1.221 267 L HN 0.251 nan 8.230 nan 0.000 0.418 268 L N 5.755 127.016 121.223 0.062 0.000 2.294 268 L HA 0.435 4.775 4.340 -0.001 0.000 0.283 268 L C -2.123 174.821 176.870 0.124 0.000 1.015 268 L CA -1.623 53.268 54.840 0.085 0.000 0.831 268 L CB 1.403 43.499 42.059 0.062 0.000 1.217 268 L HN 0.344 nan 8.230 nan 0.000 0.420 269 P HA 0.147 nan 4.420 nan 0.000 0.238 269 P C 0.110 177.456 177.300 0.075 0.000 1.794 269 P CA -0.026 63.139 63.100 0.110 0.000 1.088 269 P CB 0.370 32.114 31.700 0.072 0.000 1.923 270 L N 1.177 122.481 121.223 0.135 0.000 2.791 270 L HA 0.139 4.479 4.340 -0.001 0.000 0.239 270 L C 1.357 178.085 176.870 -0.236 0.000 1.203 270 L CA -0.075 54.795 54.840 0.049 0.000 1.002 270 L CB -0.063 42.103 42.059 0.179 0.000 1.295 270 L HN 0.261 nan 8.230 nan 0.000 0.504 271 S N -1.496 113.934 115.700 -0.450 0.000 2.767 271 S HA 0.237 4.707 4.470 -0.001 0.000 0.300 271 S C 0.919 175.334 174.600 -0.307 0.000 1.123 271 S CA -0.606 57.175 58.200 -0.698 0.000 0.992 271 S CB 1.015 63.612 63.200 -1.004 0.000 1.138 271 S HN 0.307 nan 8.310 nan 0.000 0.550 272 N N -0.255 118.295 118.700 -0.251 0.000 2.383 272 N HA 0.023 4.763 4.740 -0.001 0.000 0.192 272 N C -0.604 174.845 175.510 -0.102 0.000 1.141 272 N CA -0.070 52.898 53.050 -0.138 0.000 0.851 272 N CB -0.363 38.060 38.487 -0.106 0.000 0.976 272 N HN 0.532 nan 8.380 nan 0.000 0.465 273 K N 0.427 120.760 120.400 -0.111 0.000 2.292 273 K HA 0.294 4.614 4.320 -0.001 0.000 0.270 273 K C -0.826 175.746 176.600 -0.046 0.000 1.062 273 K CA -0.281 55.969 56.287 -0.061 0.000 0.916 273 K CB 1.442 33.918 32.500 -0.041 0.000 1.166 273 K HN -0.020 nan 8.250 nan 0.000 0.458 274 T N 2.517 117.049 114.554 -0.037 0.000 2.923 274 T HA 0.471 4.820 4.350 -0.001 0.000 0.311 274 T C -2.541 172.142 174.700 -0.029 0.000 1.183 274 T CA -1.387 60.694 62.100 -0.031 0.000 1.020 274 T CB 1.220 70.064 68.868 -0.040 0.000 1.165 274 T HN 0.418 nan 8.240 nan 0.000 0.482 275 P HA 0.562 nan 4.420 nan 0.000 0.279 275 P C -0.982 176.314 177.300 -0.006 0.000 1.276 275 P CA -0.713 62.368 63.100 -0.031 0.000 0.801 275 P CB 0.723 32.388 31.700 -0.058 0.000 1.127 276 I N 1.175 121.751 120.570 0.010 0.000 2.378 276 I HA 0.366 4.536 4.170 -0.001 0.000 0.291 276 I C 0.504 176.660 176.117 0.065 0.000 0.992 276 I CA -0.884 60.447 61.300 0.050 0.000 1.154 276 I CB 1.538 39.588 38.000 0.083 0.000 1.315 276 I HN 0.389 nan 8.210 nan 0.000 0.448 277 I N 7.199 127.815 120.570 0.077 0.000 2.331 277 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 277 I C -0.942 175.261 176.117 0.144 0.000 0.998 277 I CA -0.438 60.922 61.300 0.100 0.000 1.267 277 I CB 0.898 38.945 38.000 0.078 0.000 1.386 277 I HN 0.428 nan 8.210 nan 0.000 0.476 278 L N 7.523 128.869 121.223 0.204 0.000 2.334 278 L HA 0.558 4.898 4.340 -0.001 0.000 0.273 278 L C -0.583 176.371 176.870 0.140 0.000 1.013 278 L CA -0.831 54.124 54.840 0.191 0.000 0.816 278 L CB 1.643 43.843 42.059 0.235 0.000 1.278 278 L HN 0.575 nan 8.230 nan 0.000 0.431 279 N N 1.330 120.081 118.700 0.086 0.000 2.558 279 N HA 0.261 5.001 4.740 -0.001 0.000 0.285 279 N C -1.315 174.117 175.510 -0.130 0.000 1.112 279 N CA -0.239 52.793 53.050 -0.030 0.000 0.857 279 N CB 2.248 40.786 38.487 0.085 0.000 1.376 279 N HN 0.683 nan 8.380 nan 0.000 0.526 280 S N 1.300 116.806 115.700 -0.323 0.000 2.568 280 S HA 0.741 5.211 4.470 -0.001 0.000 0.302 280 S C -1.132 173.121 174.600 -0.577 0.000 1.082 280 S CA -0.535 57.526 58.200 -0.231 0.000 1.009 280 S CB 1.425 64.587 63.200 -0.064 0.000 1.069 280 S HN 0.376 nan 8.310 nan 0.000 0.500 281 Y N 0.077 120.458 120.300 0.134 0.000 2.344 281 Y HA 0.642 5.191 4.550 -0.000 0.000 0.328 281 Y C 0.943 176.944 175.900 0.169 0.000 1.067 281 Y CA -0.326 57.839 58.100 0.108 0.000 1.247 281 Y CB 1.863 40.374 38.460 0.085 0.000 1.113 281 Y HN 1.209 nan 8.280 nan 0.000 0.465 282 G N 1.496 110.416 108.800 0.200 0.000 2.273 282 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.162 282 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.162 282 G C -0.481 174.447 174.900 0.047 0.000 1.006 282 G CA -0.694 44.526 45.100 0.200 0.000 0.704 282 G HN 0.465 nan 8.290 nan 0.000 0.487 283 L N 0.086 121.276 121.223 -0.054 0.000 2.387 283 L HA 0.571 4.910 4.340 -0.001 0.000 0.266 283 L C 1.772 178.553 176.870 -0.148 0.000 1.059 283 L CA -0.740 54.007 54.840 -0.156 0.000 0.801 283 L CB 1.131 43.080 42.059 -0.183 0.000 1.223 283 L HN 0.050 nan 8.230 nan 0.000 0.456 284 K N 1.017 121.308 120.400 -0.181 0.000 2.057 284 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 284 K C -0.081 176.171 176.600 -0.580 0.000 1.049 284 K CA 1.694 57.767 56.287 -0.356 0.000 0.931 284 K CB -0.111 32.168 32.500 -0.367 0.000 0.714 284 K HN 0.419 nan 8.250 nan 0.000 0.440 285 Y N 1.649 121.863 120.300 -0.143 0.000 2.854 285 Y HA 0.274 4.824 4.550 -0.000 0.000 0.330 285 Y C -0.670 175.090 175.900 -0.234 0.000 1.037 285 Y CA -1.375 56.619 58.100 -0.177 0.000 1.263 285 Y CB 0.617 38.960 38.460 -0.195 0.000 1.120 285 Y HN -0.081 nan 8.280 nan 0.000 0.532 286 D N 2.862 123.178 120.400 -0.140 0.000 2.382 286 D HA 0.266 4.906 4.640 -0.001 0.000 0.245 286 D C -0.125 176.036 176.300 -0.232 0.000 1.120 286 D CA 0.343 54.235 54.000 -0.181 0.000 0.890 286 D CB 0.939 41.638 40.800 -0.168 0.000 1.201 286 D HN 0.428 nan 8.370 nan 0.000 0.433 287 M N 2.216 121.651 119.600 -0.276 0.000 2.508 287 M HA 0.476 4.956 4.480 -0.001 0.000 0.327 287 M C -0.079 176.131 176.300 -0.150 0.000 1.160 287 M CA -0.741 54.395 55.300 -0.272 0.000 0.980 287 M CB 1.976 34.364 32.600 -0.353 0.000 1.693 287 M HN -0.121 nan 8.290 nan 0.000 0.452 288 R N 2.403 122.890 120.500 -0.021 0.000 2.514 288 R HA 0.357 4.696 4.340 -0.001 0.000 0.296 288 R C -0.645 175.730 176.300 0.125 0.000 1.012 288 R CA -0.610 55.500 56.100 0.018 0.000 0.897 288 R CB 1.141 31.439 30.300 -0.003 0.000 1.184 288 R HN 0.903 nan 8.270 nan 0.000 0.440 289 N N 0.449 119.223 118.700 0.124 0.000 2.693 289 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 289 N C -0.618 175.000 175.510 0.181 0.000 1.119 289 N CA 0.819 53.945 53.050 0.128 0.000 0.717 289 N CB -1.016 37.528 38.487 0.094 0.000 1.071 289 N HN 0.597 nan 8.380 nan 0.000 0.555 290 W N 2.486 123.789 121.300 0.005 0.000 2.358 290 W HA 0.225 4.885 4.660 -0.001 0.000 0.307 290 W C 0.374 176.900 176.519 0.011 0.000 1.203 290 W CA -0.253 57.095 57.345 0.006 0.000 1.279 290 W CB 0.529 29.990 29.460 0.001 0.000 1.264 290 W HN -0.118 nan 8.180 nan 0.000 0.474 291 K N 4.317 124.571 120.400 -0.244 0.000 2.276 291 K HA 0.244 4.564 4.320 -0.001 0.000 0.285 291 K C 0.057 176.377 176.600 -0.466 0.000 1.062 291 K CA -0.257 55.880 56.287 -0.249 0.000 0.918 291 K CB 1.318 33.690 32.500 -0.213 0.000 1.055 291 K HN 0.248 nan 8.250 nan 0.000 0.477 292 T N 2.925 117.353 114.554 -0.209 0.000 2.856 292 T HA 0.332 4.681 4.350 -0.001 0.000 0.283 292 T C -1.521 173.130 174.700 -0.082 0.000 1.008 292 T CA -0.625 61.366 62.100 -0.181 0.000 0.997 292 T CB 0.762 69.702 68.868 0.121 0.000 0.992 292 T HN 0.806 nan 8.240 nan 0.000 0.454 293 E N 3.823 123.975 120.200 -0.081 0.000 2.388 293 E HA 0.290 4.640 4.350 -0.001 0.000 0.281 293 E C -1.183 175.397 176.600 -0.033 0.000 1.046 293 E CA -1.099 55.273 56.400 -0.047 0.000 0.825 293 E CB 0.756 30.416 29.700 -0.067 0.000 1.243 293 E HN 0.343 nan 8.360 nan 0.000 0.438 294 M N 2.155 121.745 119.600 -0.016 0.000 2.248 294 M HA 0.238 4.717 4.480 -0.001 0.000 0.337 294 M C 0.931 177.218 176.300 -0.022 0.000 1.121 294 M CA 0.252 55.548 55.300 -0.007 0.000 1.155 294 M CB -0.144 32.457 32.600 0.001 0.000 1.514 294 M HN 0.867 nan 8.290 nan 0.000 0.452 295 L N 0.535 121.748 121.223 -0.018 0.000 4.613 295 L HA -0.265 4.075 4.340 -0.001 0.000 0.409 295 L C 0.484 177.330 176.870 -0.041 0.000 1.100 295 L CA 0.588 55.413 54.840 -0.025 0.000 1.029 295 L CB -1.726 40.318 42.059 -0.025 0.000 2.137 295 L HN 0.966 nan 8.230 nan 0.000 0.713 296 G N -0.928 107.841 108.800 -0.051 0.000 3.137 296 G HA2 0.534 4.494 3.960 -0.001 0.000 0.196 296 G HA3 0.534 4.494 3.960 -0.001 0.000 0.196 296 G C -0.924 173.923 174.900 -0.087 0.000 1.135 296 G CA 0.003 45.052 45.100 -0.085 0.000 0.803 296 G HN 0.214 nan 8.290 nan 0.000 0.619 297 Q N -0.238 119.459 119.800 -0.171 0.000 2.256 297 Q HA 0.671 5.010 4.340 -0.001 0.000 0.254 297 Q C -1.291 174.681 176.000 -0.047 0.000 0.916 297 Q CA -0.553 55.165 55.803 -0.141 0.000 0.932 297 Q CB 2.337 30.871 28.738 -0.340 0.000 1.207 297 Q HN 0.197 nan 8.270 nan 0.000 0.426 298 V N 1.954 121.972 119.914 0.173 0.000 2.638 298 V HA 0.250 4.370 4.120 -0.001 0.000 0.306 298 V C -0.477 175.807 176.094 0.317 0.000 1.052 298 V CA -0.807 61.643 62.300 0.250 0.000 0.885 298 V CB 2.055 33.952 31.823 0.122 0.000 0.999 298 V HN 0.920 nan 8.190 nan 0.000 0.424 299 S N 3.795 119.684 115.700 0.315 0.000 2.405 299 S HA 0.502 4.971 4.470 -0.001 0.000 0.291 299 S C 0.120 174.736 174.600 0.027 0.000 1.137 299 S CA -0.180 58.059 58.200 0.066 0.000 1.061 299 S CB -0.112 63.019 63.200 -0.115 0.000 1.001 299 S HN 1.052 nan 8.310 nan 0.000 0.507 300 S N 3.402 119.101 115.700 -0.002 0.000 2.599 300 S HA 0.689 5.159 4.470 -0.001 0.000 0.287 300 S C 0.163 174.738 174.600 -0.042 0.000 1.105 300 S CA -0.540 57.656 58.200 -0.006 0.000 0.899 300 S CB 1.304 64.511 63.200 0.012 0.000 1.100 300 S HN 0.845 nan 8.310 nan 0.000 0.482 301 S N 0.534 116.221 115.700 -0.021 0.000 3.587 301 S HA -0.150 4.319 4.470 -0.001 0.000 0.337 301 S C 0.174 174.758 174.600 -0.025 0.000 1.119 301 S CA 0.837 59.024 58.200 -0.023 0.000 0.976 301 S CB -1.915 61.258 63.200 -0.044 0.000 0.922 301 S HN 0.842 nan 8.310 nan 0.000 0.503 302 N N 1.254 119.947 118.700 -0.012 0.000 2.364 302 N HA 0.490 5.230 4.740 -0.001 0.000 0.264 302 N C 0.254 175.794 175.510 0.050 0.000 1.263 302 N CA -0.086 52.993 53.050 0.049 0.000 0.959 302 N CB 0.620 39.099 38.487 -0.013 0.000 1.204 302 N HN 0.426 nan 8.380 nan 0.000 0.550 303 R N 0.029 120.555 120.500 0.043 0.000 2.774 303 R HA 0.508 4.848 4.340 -0.001 0.000 0.272 303 R C -0.709 175.525 176.300 -0.110 0.000 1.000 303 R CA -0.767 55.312 56.100 -0.035 0.000 0.906 303 R CB 1.460 31.745 30.300 -0.024 0.000 1.227 303 R HN 0.478 nan 8.270 nan 0.000 0.468 304 I N 1.178 121.678 120.570 -0.117 0.000 2.304 304 I HA 0.128 4.298 4.170 -0.001 0.000 0.291 304 I C 0.675 176.767 176.117 -0.041 0.000 1.018 304 I CA 0.129 61.361 61.300 -0.113 0.000 1.260 304 I CB 1.804 39.795 38.000 -0.015 0.000 1.390 304 I HN 0.633 nan 8.210 nan 0.000 0.475 305 S N 3.766 119.457 115.700 -0.015 0.000 2.483 305 S HA 0.081 4.551 4.470 -0.001 0.000 0.221 305 S C 1.184 175.849 174.600 0.108 0.000 1.030 305 S CA -0.041 58.167 58.200 0.014 0.000 0.925 305 S CB 0.371 63.556 63.200 -0.024 0.000 0.795 305 S HN 0.833 nan 8.310 nan 0.000 0.511 306 G N 1.722 110.649 108.800 0.211 0.000 2.299 306 G HA2 0.119 4.079 3.960 -0.001 0.000 0.256 306 G HA3 0.119 4.079 3.960 -0.001 0.000 0.256 306 G C 0.418 175.522 174.900 0.341 0.000 1.259 306 G CA -0.226 45.048 45.100 0.291 0.000 0.943 306 G HN 0.394 nan 8.290 nan 0.000 0.479 307 E N 1.325 121.659 120.200 0.223 0.000 2.106 307 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 307 E C 2.220 178.991 176.600 0.285 0.000 0.984 307 E CA 1.678 58.210 56.400 0.220 0.000 0.806 307 E CB 0.115 29.886 29.700 0.119 0.000 0.750 307 E HN 0.668 nan 8.360 nan 0.000 0.458 308 T N -2.788 111.830 114.554 0.106 0.000 3.040 308 T HA 0.456 4.806 4.350 -0.001 0.000 0.266 308 T C 0.423 174.743 174.700 -0.634 0.000 1.005 308 T CA 0.043 62.063 62.100 -0.135 0.000 0.906 308 T CB 1.269 70.121 68.868 -0.026 0.000 1.082 308 T HN 0.227 nan 8.240 nan 0.000 0.531 309 G N 1.153 109.692 108.800 -0.436 0.000 2.321 309 G HA2 0.448 4.407 3.960 -0.001 0.000 0.298 309 G HA3 0.448 4.407 3.960 -0.001 0.000 0.298 309 G C -1.785 173.258 174.900 0.240 0.000 1.385 309 G CA -0.659 44.188 45.100 -0.421 0.000 0.856 309 G HN 0.680 nan 8.290 nan 0.000 0.584 310 F N -1.647 118.407 119.950 0.173 0.000 2.686 310 F HA 0.880 5.406 4.527 -0.001 0.000 0.311 310 F C -1.128 174.874 175.800 0.336 0.000 1.128 310 F CA -1.650 56.514 58.000 0.274 0.000 0.946 310 F CB 1.304 40.464 39.000 0.266 0.000 1.336 310 F HN 0.504 nan 8.300 nan 0.000 0.457 311 I N 2.193 123.085 120.570 0.537 0.000 2.474 311 I HA 0.666 4.836 4.170 -0.001 0.000 0.294 311 I C -1.195 175.226 176.117 0.508 0.000 1.005 311 I CA -1.279 60.279 61.300 0.429 0.000 1.113 311 I CB 2.155 40.346 38.000 0.317 0.000 1.289 311 I HN 0.504 nan 8.210 nan 0.000 0.436 312 V N 4.986 125.136 119.914 0.393 0.000 2.569 312 V HA 0.318 4.438 4.120 -0.001 0.000 0.301 312 V C -0.458 175.798 176.094 0.269 0.000 1.044 312 V CA -0.633 61.870 62.300 0.339 0.000 0.874 312 V CB 1.824 33.860 31.823 0.354 0.000 1.002 312 V HN 0.765 nan 8.190 nan 0.000 0.424 313 E N 4.078 124.427 120.200 0.248 0.000 2.179 313 E HA 0.690 5.040 4.350 -0.001 0.000 0.275 313 E C -0.811 175.892 176.600 0.172 0.000 0.945 313 E CA -0.475 56.049 56.400 0.207 0.000 0.792 313 E CB 1.707 31.538 29.700 0.218 0.000 1.125 313 E HN 0.930 nan 8.360 nan 0.000 0.397 314 C N 1.987 121.377 119.300 0.151 0.000 2.698 314 C HA 0.492 4.952 4.460 -0.001 0.000 0.309 314 C C 1.376 176.434 174.990 0.113 0.000 1.186 314 C CA -0.232 58.867 59.018 0.135 0.000 1.474 314 C CB 0.927 28.750 27.740 0.138 0.000 2.020 314 C HN 0.792 nan 8.230 nan 0.000 0.474 315 S N -0.053 115.707 115.700 0.100 0.000 2.515 315 S HA 0.104 4.574 4.470 -0.001 0.000 0.231 315 S C 0.132 174.776 174.600 0.073 0.000 0.987 315 S CA 1.015 59.263 58.200 0.079 0.000 0.936 315 S CB -0.385 62.854 63.200 0.065 0.000 0.766 315 S HN 0.910 nan 8.310 nan 0.000 0.528 316 D N 0.238 120.690 120.400 0.087 0.000 2.648 316 D HA 0.234 4.873 4.640 -0.001 0.000 0.244 316 D C -1.829 174.544 176.300 0.122 0.000 1.244 316 D CA -0.560 53.493 54.000 0.089 0.000 0.772 316 D CB 1.653 42.495 40.800 0.069 0.000 1.379 316 D HN -0.049 nan 8.370 nan 0.000 0.428 317 D N 1.041 121.527 120.400 0.144 0.000 2.548 317 D HA 0.194 4.834 4.640 -0.001 0.000 0.231 317 D C 0.055 176.508 176.300 0.256 0.000 1.142 317 D CA 0.809 54.918 54.000 0.181 0.000 0.866 317 D CB 0.722 41.657 40.800 0.225 0.000 1.190 317 D HN 0.282 nan 8.370 nan 0.000 0.469 318 I N 0.697 121.369 120.570 0.169 0.000 2.775 318 I HA 0.185 4.355 4.170 -0.001 0.000 0.295 318 I C -1.057 175.065 176.117 0.010 0.000 1.287 318 I CA -0.875 60.528 61.300 0.172 0.000 1.029 318 I CB 1.819 39.907 38.000 0.147 0.000 1.282 318 I HN -0.002 nan 8.210 nan 0.000 0.426 319 V N 7.108 127.015 119.914 -0.011 0.000 2.686 319 V HA 0.319 4.439 4.120 -0.001 0.000 0.295 319 V C 0.099 176.097 176.094 -0.160 0.000 1.055 319 V CA -0.016 62.195 62.300 -0.148 0.000 1.050 319 V CB 1.335 33.099 31.823 -0.099 0.000 0.984 319 V HN 0.725 nan 8.190 nan 0.000 0.482 320 M N 6.070 125.450 119.600 -0.368 0.000 2.393 320 M HA 0.522 5.002 4.480 -0.001 0.000 0.299 320 M C -1.124 174.884 176.300 -0.486 0.000 1.103 320 M CA -0.526 54.526 55.300 -0.413 0.000 0.910 320 M CB 1.842 34.135 32.600 -0.511 0.000 1.659 320 M HN 0.816 nan 8.290 nan 0.000 0.445 321 N N 5.453 124.055 118.700 -0.164 0.000 2.319 321 N HA 0.627 5.367 4.740 -0.001 0.000 0.305 321 N C -1.787 173.797 175.510 0.123 0.000 1.103 321 N CA -0.514 52.537 53.050 0.002 0.000 0.815 321 N CB 2.141 40.654 38.487 0.044 0.000 1.288 321 N HN 0.796 nan 8.380 nan 0.000 0.493 322 I N 0.195 120.921 120.570 0.259 0.000 2.499 322 I HA 0.162 4.332 4.170 -0.001 0.000 0.288 322 I C 0.238 176.535 176.117 0.300 0.000 1.048 322 I CA -0.795 60.688 61.300 0.304 0.000 1.062 322 I CB 2.386 40.648 38.000 0.437 0.000 1.238 322 I HN 0.606 nan 8.210 nan 0.000 0.426 323 E N 6.731 127.086 120.200 0.259 0.000 2.414 323 E HA 0.125 4.474 4.350 -0.001 0.000 0.263 323 E C -1.181 175.626 176.600 0.346 0.000 1.000 323 E CA -0.002 56.551 56.400 0.256 0.000 0.914 323 E CB 0.806 30.631 29.700 0.208 0.000 0.948 323 E HN 0.312 nan 8.360 nan 0.000 0.444 324 I N 5.450 126.196 120.570 0.293 0.000 2.436 324 I HA 0.299 4.469 4.170 -0.001 0.000 0.289 324 I C -0.215 176.014 176.117 0.186 0.000 1.010 324 I CA -0.419 61.057 61.300 0.295 0.000 1.098 324 I CB 1.220 39.400 38.000 0.299 0.000 1.266 324 I HN 0.712 nan 8.210 nan 0.000 0.434 325 D N 0.000 120.474 120.400 0.124 0.000 6.856 325 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 325 D CA 0.000 54.015 54.000 0.024 0.000 0.868 325 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683