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 2hzl_1_A DATA FIRST_RESID 32 DATA SEQUENCE VTWRLASSFP KSLDTIFGGA EVLSKMLSEA TDGNFQIQVF SAGELVPGLQ DATA SEQUENCE AADAVTEGTV ECCHTVGYYY WGKDPTFALA AAVPFSLSAR GINAWHYHGG DATA SEQUENCE GIDLYNEFLS QHNIVAFPGG NTGVQMGGWF RREINTVADM QGLKMRVGGF DATA SEQUENCE AGKVMERLGV VPQQIAGGDI YPALEKGTID ATEWVGPYDD EKLGFFKVAP DATA SEQUENCE YYYYPGWWEG GPTVHFMFNK SAYEGLTPTY QSLLRTACHA ADANMLQLYD DATA SEQUENCE WKNPTAIKSL VAQGTQLRPF SPEILQACFE AANEVYAEME ASNPAFKKIW DATA SEQUENCE DSIKAFRSEH YTWAQIAEYN YDTFMMVQQN AGKL 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 32 V HA 0.000 nan 4.120 nan 0.000 0.244 32 V C 0.000 176.022 176.094 -0.120 0.000 1.182 32 V CA 0.000 62.137 62.300 -0.271 0.000 1.235 32 V CB 0.000 31.345 31.823 -0.797 0.000 1.184 33 T N 0.416 114.983 114.554 0.022 0.000 2.934 33 T HA 0.690 5.040 4.350 -0.001 0.000 0.328 33 T C -1.174 173.775 174.700 0.416 0.000 1.068 33 T CA -0.402 61.803 62.100 0.174 0.000 1.018 33 T CB 0.784 69.745 68.868 0.156 0.000 1.009 33 T HN 0.447 nan 8.240 nan 0.000 0.471 34 W N 2.072 123.501 121.300 0.214 0.000 2.719 34 W HA 0.637 5.296 4.660 -0.001 0.000 0.352 34 W C 0.265 176.933 176.519 0.247 0.000 1.085 34 W CA -1.622 55.862 57.345 0.233 0.000 1.187 34 W CB 1.559 31.202 29.460 0.305 0.000 1.417 34 W HN 0.554 nan 8.180 nan 0.000 0.557 35 R N 1.878 122.645 120.500 0.445 0.000 2.589 35 R HA 0.685 5.025 4.340 -0.001 0.000 0.293 35 R C -1.099 175.413 176.300 0.354 0.000 0.963 35 R CA -1.203 55.147 56.100 0.416 0.000 0.905 35 R CB 2.180 32.639 30.300 0.264 0.000 1.144 35 R HN 0.457 nan 8.270 nan 0.000 0.459 36 L N 1.735 123.220 121.223 0.436 0.000 2.349 36 L HA 0.598 4.937 4.340 -0.001 0.000 0.278 36 L C -0.879 176.226 176.870 0.390 0.000 0.996 36 L CA -0.501 54.552 54.840 0.355 0.000 0.825 36 L CB 1.628 43.895 42.059 0.348 0.000 1.243 36 L HN 0.782 nan 8.230 nan 0.000 0.412 37 A N 3.735 126.709 122.820 0.256 0.000 2.269 37 A HA 0.539 4.858 4.320 -0.001 0.000 0.302 37 A C -0.120 177.611 177.584 0.244 0.000 1.266 37 A CA -0.266 51.908 52.037 0.228 0.000 0.894 37 A CB 0.939 20.000 19.000 0.102 0.000 1.147 37 A HN 0.671 nan 8.150 nan 0.000 0.537 38 S N 1.749 117.638 115.700 0.314 0.000 2.585 38 S HA 0.330 4.800 4.470 -0.001 0.000 0.277 38 S C 1.093 175.736 174.600 0.071 0.000 1.241 38 S CA -0.323 58.061 58.200 0.307 0.000 1.041 38 S CB 0.976 64.542 63.200 0.609 0.000 0.987 38 S HN 0.647 nan 8.310 nan 0.000 0.512 39 S N 2.742 118.258 115.700 -0.306 0.000 2.603 39 S HA 0.248 4.718 4.470 -0.001 0.000 0.220 39 S C -0.545 173.766 174.600 -0.482 0.000 0.967 39 S CA 0.234 58.121 58.200 -0.521 0.000 0.920 39 S CB -0.335 62.468 63.200 -0.662 0.000 0.773 39 S HN 0.600 nan 8.310 nan 0.000 0.529 40 F N 1.763 121.943 119.950 0.385 0.000 2.538 40 F HA 0.508 5.034 4.527 -0.001 0.000 0.325 40 F C -2.495 173.446 175.800 0.235 0.000 1.066 40 F CA -3.281 54.963 58.000 0.406 0.000 0.946 40 F CB 0.632 39.951 39.000 0.532 0.000 1.199 40 F HN -0.228 nan 8.300 nan 0.000 0.473 41 P HA 0.122 nan 4.420 nan 0.000 0.275 41 P C -0.017 177.175 177.300 -0.180 0.000 1.228 41 P CA -0.472 62.629 63.100 0.001 0.000 0.786 41 P CB 1.096 32.775 31.700 -0.035 0.000 0.927 42 K N 0.834 120.953 120.400 -0.467 0.000 2.360 42 K HA -0.089 4.230 4.320 -0.001 0.000 0.201 42 K C 1.404 177.867 176.600 -0.227 0.000 1.046 42 K CA 1.664 57.484 56.287 -0.777 0.000 0.945 42 K CB -0.669 31.483 32.500 -0.580 0.000 0.750 42 K HN 0.377 nan 8.250 nan 0.000 0.464 43 S N 1.030 116.667 115.700 -0.105 0.000 2.474 43 S HA -0.009 4.461 4.470 -0.001 0.000 0.235 43 S C 0.953 175.604 174.600 0.083 0.000 0.997 43 S CA 0.118 58.306 58.200 -0.021 0.000 0.949 43 S CB -0.405 62.749 63.200 -0.077 0.000 0.766 43 S HN 0.269 nan 8.310 nan 0.000 0.517 44 L N 3.652 124.981 121.223 0.177 0.000 2.315 44 L HA 0.287 4.627 4.340 -0.001 0.000 0.278 44 L C 0.917 178.011 176.870 0.374 0.000 1.088 44 L CA -0.498 54.517 54.840 0.291 0.000 0.899 44 L CB 0.706 42.980 42.059 0.357 0.000 1.277 44 L HN 0.271 nan 8.230 nan 0.000 0.431 45 D N 0.087 120.683 120.400 0.327 0.000 2.350 45 D HA -0.152 4.487 4.640 -0.001 0.000 0.216 45 D C 1.348 177.724 176.300 0.127 0.000 0.968 45 D CA 1.234 55.386 54.000 0.252 0.000 0.894 45 D CB 0.001 40.920 40.800 0.198 0.000 0.909 45 D HN 0.573 nan 8.370 nan 0.000 0.520 46 T N 0.093 114.699 114.554 0.086 0.000 2.613 46 T HA -0.053 4.296 4.350 -0.001 0.000 0.248 46 T C 2.282 176.959 174.700 -0.039 0.000 1.107 46 T CA 0.442 62.429 62.100 -0.187 0.000 1.238 46 T CB -0.657 67.849 68.868 -0.604 0.000 0.899 46 T HN 0.153 nan 8.240 nan 0.000 0.400 47 I N -0.037 120.580 120.570 0.077 0.000 2.333 47 I HA 0.075 4.244 4.170 -0.001 0.000 0.246 47 I C 2.301 178.483 176.117 0.108 0.000 1.106 47 I CA 0.999 62.293 61.300 -0.010 0.000 1.411 47 I CB -0.190 37.685 38.000 -0.209 0.000 1.082 47 I HN 0.281 nan 8.210 nan 0.000 0.420 48 F N 1.560 121.641 119.950 0.218 0.000 2.146 48 F HA -0.024 4.503 4.527 -0.001 0.000 0.298 48 F C 2.173 178.164 175.800 0.317 0.000 1.096 48 F CA 1.667 59.909 58.000 0.403 0.000 1.275 48 F CB -1.006 38.214 39.000 0.366 0.000 1.008 48 F HN 0.031 nan 8.300 nan 0.000 0.480 49 G N -0.190 108.642 108.800 0.053 0.000 2.462 49 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.220 49 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.220 49 G C 1.911 176.742 174.900 -0.114 0.000 1.121 49 G CA 0.642 45.688 45.100 -0.091 0.000 0.758 49 G HN 0.650 nan 8.290 nan 0.000 0.559 50 G N 1.070 109.867 108.800 -0.005 0.000 2.450 50 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.220 50 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.220 50 G C 1.967 176.846 174.900 -0.035 0.000 1.130 50 G CA 1.450 46.566 45.100 0.026 0.000 0.760 50 G HN 0.626 nan 8.290 nan 0.000 0.557 51 A N 0.875 123.582 122.820 -0.187 0.000 1.930 51 A HA 0.026 4.346 4.320 -0.001 0.000 0.217 51 A C 2.160 179.680 177.584 -0.106 0.000 1.175 51 A CA 1.784 53.781 52.037 -0.068 0.000 0.627 51 A CB -0.310 18.664 19.000 -0.043 0.000 0.815 51 A HN 0.465 nan 8.150 nan 0.000 0.443 52 E N -0.267 119.808 120.200 -0.208 0.000 2.110 52 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 52 E C 1.944 178.491 176.600 -0.088 0.000 0.988 52 E CA 1.190 57.509 56.400 -0.134 0.000 0.804 52 E CB -0.291 29.335 29.700 -0.124 0.000 0.745 52 E HN 0.397 nan 8.360 nan 0.000 0.458 53 V N 1.527 121.399 119.914 -0.070 0.000 2.295 53 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 53 V C 2.323 178.369 176.094 -0.080 0.000 1.049 53 V CA 1.552 63.822 62.300 -0.050 0.000 1.024 53 V CB -0.427 31.388 31.823 -0.013 0.000 0.648 53 V HN 0.223 nan 8.190 nan 0.000 0.447 54 L N 0.220 121.386 121.223 -0.096 0.000 2.012 54 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 54 L C 2.658 179.381 176.870 -0.245 0.000 1.073 54 L CA 2.529 57.235 54.840 -0.224 0.000 0.748 54 L CB -0.839 40.921 42.059 -0.497 0.000 0.891 54 L HN 0.343 nan 8.230 nan 0.000 0.431 55 S N -0.869 114.719 115.700 -0.187 0.000 2.370 55 S HA -0.296 4.174 4.470 -0.001 0.000 0.226 55 S C 2.231 176.736 174.600 -0.159 0.000 1.033 55 S CA 1.872 59.972 58.200 -0.166 0.000 1.011 55 S CB -0.386 62.763 63.200 -0.085 0.000 0.852 55 S HN 0.559 nan 8.310 nan 0.000 0.457 56 K N -0.063 120.264 120.400 -0.122 0.000 2.057 56 K HA 0.001 4.321 4.320 -0.001 0.000 0.206 56 K C 2.289 178.814 176.600 -0.124 0.000 1.050 56 K CA 1.380 57.607 56.287 -0.101 0.000 0.935 56 K CB -0.219 32.238 32.500 -0.072 0.000 0.715 56 K HN 0.420 nan 8.250 nan 0.000 0.439 57 M N 0.657 120.170 119.600 -0.145 0.000 2.108 57 M HA -0.202 4.278 4.480 -0.001 0.000 0.261 57 M C 2.068 178.242 176.300 -0.209 0.000 1.066 57 M CA 1.607 56.814 55.300 -0.156 0.000 1.107 57 M CB -0.222 32.285 32.600 -0.155 0.000 1.356 57 M HN 0.159 nan 8.290 nan 0.000 0.406 58 L N -1.431 119.610 121.223 -0.302 0.000 2.072 58 L HA -0.159 4.181 4.340 -0.001 0.000 0.205 58 L C 2.729 179.427 176.870 -0.288 0.000 1.079 58 L CA 1.053 55.633 54.840 -0.434 0.000 0.752 58 L CB -0.716 40.853 42.059 -0.816 0.000 0.906 58 L HN 0.302 nan 8.230 nan 0.000 0.436 59 S N -0.146 115.432 115.700 -0.203 0.000 2.356 59 S HA -0.207 4.262 4.470 -0.001 0.000 0.223 59 S C 1.865 176.415 174.600 -0.084 0.000 1.032 59 S CA 1.497 59.633 58.200 -0.107 0.000 1.005 59 S CB -0.110 63.046 63.200 -0.074 0.000 0.867 59 S HN 0.413 nan 8.310 nan 0.000 0.449 60 E N 0.591 120.736 120.200 -0.091 0.000 2.110 60 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 60 E C 2.180 178.738 176.600 -0.068 0.000 0.988 60 E CA 1.004 57.362 56.400 -0.069 0.000 0.804 60 E CB -0.260 29.400 29.700 -0.067 0.000 0.745 60 E HN 0.625 nan 8.360 nan 0.000 0.458 61 A N 0.966 123.728 122.820 -0.096 0.000 2.209 61 A HA -0.067 4.252 4.320 -0.001 0.000 0.212 61 A C 1.936 179.481 177.584 -0.065 0.000 1.158 61 A CA 1.469 53.454 52.037 -0.087 0.000 0.742 61 A CB -0.242 18.686 19.000 -0.119 0.000 0.790 61 A HN 0.309 nan 8.150 nan 0.000 0.472 62 T N -5.405 109.113 114.554 -0.059 0.000 3.170 62 T HA 0.258 4.608 4.350 -0.001 0.000 0.288 62 T C 0.081 174.793 174.700 0.019 0.000 0.992 62 T CA 0.547 62.644 62.100 -0.005 0.000 0.909 62 T CB 0.052 68.907 68.868 -0.022 0.000 1.133 62 T HN 0.195 nan 8.240 nan 0.000 0.530 63 D N 1.530 121.928 120.400 -0.003 0.000 2.708 63 D HA -0.151 4.488 4.640 -0.001 0.000 0.236 63 D C 1.331 177.637 176.300 0.010 0.000 1.146 63 D CA 1.888 55.889 54.000 0.001 0.000 0.662 63 D CB -1.591 39.214 40.800 0.008 0.000 1.059 63 D HN 1.135 nan 8.370 nan 0.000 0.428 64 G N -0.233 108.570 108.800 0.005 0.000 2.179 64 G HA2 -0.436 3.524 3.960 -0.001 0.000 0.260 64 G HA3 -0.436 3.524 3.960 -0.001 0.000 0.260 64 G C 0.979 175.904 174.900 0.042 0.000 0.977 64 G CA 0.757 45.866 45.100 0.015 0.000 0.641 64 G HN 0.569 nan 8.290 nan 0.000 0.533 65 N N -0.743 117.996 118.700 0.064 0.000 2.354 65 N HA 0.105 4.844 4.740 -0.001 0.000 0.179 65 N C 0.348 175.942 175.510 0.139 0.000 1.021 65 N CA 0.547 53.658 53.050 0.101 0.000 0.887 65 N CB -0.101 38.474 38.487 0.146 0.000 0.974 65 N HN 0.317 nan 8.380 nan 0.000 0.437 66 F N 2.026 121.911 119.950 -0.108 0.000 2.311 66 F HA 0.420 4.946 4.527 -0.001 0.000 0.371 66 F C -0.534 175.148 175.800 -0.195 0.000 1.083 66 F CA -1.160 56.697 58.000 -0.239 0.000 1.113 66 F CB 0.184 38.850 39.000 -0.557 0.000 1.349 66 F HN -0.033 nan 8.300 nan 0.000 0.470 67 Q N 7.005 126.940 119.800 0.225 0.000 2.333 67 Q HA 0.529 4.869 4.340 -0.001 0.000 0.265 67 Q C -1.500 174.606 176.000 0.176 0.000 0.989 67 Q CA -0.479 55.398 55.803 0.124 0.000 0.842 67 Q CB 1.262 30.060 28.738 0.101 0.000 1.262 67 Q HN 0.688 nan 8.270 nan 0.000 0.451 68 I N 4.234 124.876 120.570 0.120 0.000 2.382 68 I HA 0.222 4.392 4.170 -0.001 0.000 0.285 68 I C -0.342 175.873 176.117 0.164 0.000 1.007 68 I CA -0.665 60.766 61.300 0.218 0.000 1.142 68 I CB 1.787 39.900 38.000 0.188 0.000 1.289 68 I HN 0.552 nan 8.210 nan 0.000 0.453 69 Q N 4.947 124.883 119.800 0.226 0.000 2.295 69 Q HA 0.346 4.685 4.340 -0.001 0.000 0.259 69 Q C -0.750 175.323 176.000 0.122 0.000 0.976 69 Q CA -0.330 55.548 55.803 0.126 0.000 0.923 69 Q CB 2.081 30.946 28.738 0.212 0.000 1.185 69 Q HN 0.427 nan 8.270 nan 0.000 0.410 70 V N 4.604 124.483 119.914 -0.060 0.000 2.394 70 V HA 0.390 4.510 4.120 -0.001 0.000 0.282 70 V C -0.629 175.407 176.094 -0.098 0.000 1.031 70 V CA -0.387 61.948 62.300 0.059 0.000 0.881 70 V CB 0.428 32.285 31.823 0.056 0.000 0.982 70 V HN 0.557 nan 8.190 nan 0.000 0.451 71 F N 2.699 122.818 119.950 0.282 0.000 2.493 71 F HA 0.514 5.041 4.527 -0.001 0.000 0.329 71 F C 0.802 176.808 175.800 0.343 0.000 1.126 71 F CA -0.517 57.639 58.000 0.260 0.000 0.937 71 F CB 2.066 41.168 39.000 0.170 0.000 1.146 71 F HN 0.560 nan 8.300 nan 0.000 0.442 72 S N 2.167 118.107 115.700 0.399 0.000 2.617 72 S HA 0.675 5.144 4.470 -0.001 0.000 0.259 72 S C 0.230 174.936 174.600 0.176 0.000 1.301 72 S CA -0.767 57.561 58.200 0.213 0.000 0.984 72 S CB 0.973 63.979 63.200 -0.323 0.000 0.954 72 S HN 0.897 nan 8.310 nan 0.000 0.572 73 A N 0.179 123.068 122.820 0.116 0.000 2.567 73 A HA 0.484 4.803 4.320 -0.001 0.000 0.240 73 A C 1.569 179.177 177.584 0.041 0.000 1.053 73 A CA 0.213 52.293 52.037 0.071 0.000 0.755 73 A CB -1.581 17.446 19.000 0.045 0.000 0.978 73 A HN 2.430 nan 8.150 nan 0.000 0.507 74 G N 1.539 110.359 108.800 0.033 0.000 2.225 74 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.254 74 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.254 74 G C 0.760 175.681 174.900 0.034 0.000 0.988 74 G CA 0.798 45.909 45.100 0.018 0.000 0.625 74 G HN 0.770 nan 8.290 nan 0.000 0.527 75 E N -0.178 120.069 120.200 0.078 0.000 2.028 75 E HA 0.100 4.450 4.350 -0.001 0.000 0.190 75 E C 2.553 179.170 176.600 0.028 0.000 0.984 75 E CA 1.236 57.701 56.400 0.108 0.000 0.800 75 E CB -0.054 29.804 29.700 0.264 0.000 0.758 75 E HN 0.568 nan 8.360 nan 0.000 0.448 76 L N 0.057 121.269 121.223 -0.017 0.000 2.286 76 L HA 0.108 4.448 4.340 -0.001 0.000 0.203 76 L C 0.832 177.666 176.870 -0.061 0.000 1.068 76 L CA 0.049 54.818 54.840 -0.119 0.000 0.811 76 L CB 0.531 42.449 42.059 -0.235 0.000 0.989 76 L HN 0.008 nan 8.230 nan 0.000 0.467 77 V N -5.438 114.461 119.914 -0.024 0.000 3.147 77 V HA 0.554 4.674 4.120 -0.001 0.000 0.306 77 V C -2.856 173.233 176.094 -0.008 0.000 1.209 77 V CA -2.333 59.955 62.300 -0.019 0.000 1.023 77 V CB 1.198 33.008 31.823 -0.021 0.000 1.059 77 V HN -0.172 nan 8.190 nan 0.000 0.435 78 P HA 0.219 nan 4.420 nan 0.000 0.266 78 P C 1.136 178.414 177.300 -0.037 0.000 1.195 78 P CA 0.887 63.969 63.100 -0.030 0.000 0.768 78 P CB 0.859 32.534 31.700 -0.041 0.000 0.838 79 G N 2.311 111.077 108.800 -0.057 0.000 2.469 79 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.219 79 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.219 79 G C 1.130 175.936 174.900 -0.157 0.000 1.150 79 G CA 0.506 45.550 45.100 -0.094 0.000 0.763 79 G HN 0.480 nan 8.290 nan 0.000 0.561 80 L N -0.286 120.796 121.223 -0.236 0.000 2.622 80 L HA 0.066 4.405 4.340 -0.001 0.000 0.233 80 L C 2.265 179.081 176.870 -0.089 0.000 1.156 80 L CA 0.537 55.170 54.840 -0.345 0.000 0.866 80 L CB 0.006 41.844 42.059 -0.369 0.000 0.980 80 L HN 0.311 nan 8.230 nan 0.000 0.448 81 Q N -1.104 118.708 119.800 0.021 0.000 2.159 81 Q HA 0.237 4.577 4.340 -0.001 0.000 0.217 81 Q C 1.955 178.022 176.000 0.111 0.000 0.818 81 Q CA 0.200 56.066 55.803 0.106 0.000 1.008 81 Q CB 0.772 29.519 28.738 0.015 0.000 1.148 81 Q HN 0.397 nan 8.270 nan 0.000 0.491 82 A N 1.128 124.035 122.820 0.145 0.000 1.883 82 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 82 A C 2.209 179.787 177.584 -0.011 0.000 1.186 82 A CA 1.944 54.027 52.037 0.077 0.000 0.624 82 A CB -0.551 18.505 19.000 0.094 0.000 0.822 82 A HN 0.419 nan 8.150 nan 0.000 0.444 83 A N -0.122 122.626 122.820 -0.119 0.000 1.969 83 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 83 A C 1.690 179.069 177.584 -0.342 0.000 1.169 83 A CA 1.566 53.357 52.037 -0.410 0.000 0.635 83 A CB -0.501 17.872 19.000 -1.044 0.000 0.810 83 A HN 0.541 nan 8.150 nan 0.000 0.445 84 D N 0.610 120.846 120.400 -0.273 0.000 2.149 84 D HA -0.133 4.507 4.640 -0.001 0.000 0.198 84 D C 2.151 178.386 176.300 -0.108 0.000 0.990 84 D CA 1.511 55.409 54.000 -0.169 0.000 0.839 84 D CB -0.373 40.370 40.800 -0.095 0.000 0.948 84 D HN 0.464 nan 8.370 nan 0.000 0.460 85 A N 0.888 123.659 122.820 -0.083 0.000 1.972 85 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 85 A C 2.561 180.101 177.584 -0.073 0.000 1.169 85 A CA 0.991 52.989 52.037 -0.065 0.000 0.635 85 A CB -0.541 18.430 19.000 -0.049 0.000 0.810 85 A HN 0.147 nan 8.150 nan 0.000 0.446 86 V N -0.756 119.102 119.914 -0.092 0.000 2.323 86 V HA -0.179 3.940 4.120 -0.001 0.000 0.244 86 V C 2.690 178.733 176.094 -0.085 0.000 1.041 86 V CA 2.330 64.574 62.300 -0.094 0.000 1.025 86 V CB -1.260 30.497 31.823 -0.111 0.000 0.656 86 V HN 0.558 nan 8.190 nan 0.000 0.451 87 T N -0.002 114.496 114.554 -0.093 0.000 2.720 87 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 87 T C 1.687 176.358 174.700 -0.048 0.000 1.037 87 T CA 1.815 63.878 62.100 -0.062 0.000 1.144 87 T CB -0.272 68.561 68.868 -0.057 0.000 0.864 87 T HN 0.590 nan 8.240 nan 0.000 0.444 88 E N -0.092 120.076 120.200 -0.053 0.000 2.482 88 E HA 0.206 4.556 4.350 -0.001 0.000 0.196 88 E C 1.548 178.123 176.600 -0.040 0.000 1.047 88 E CA 0.247 56.622 56.400 -0.042 0.000 0.869 88 E CB -0.046 29.628 29.700 -0.042 0.000 0.836 88 E HN 0.531 nan 8.360 nan 0.000 0.520 89 G N 1.459 110.230 108.800 -0.049 0.000 2.148 89 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.254 89 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.254 89 G C 1.145 176.017 174.900 -0.047 0.000 0.981 89 G CA 0.912 45.983 45.100 -0.049 0.000 0.670 89 G HN 0.442 nan 8.290 nan 0.000 0.528 90 T N -2.671 111.854 114.554 -0.049 0.000 2.904 90 T HA 0.347 4.697 4.350 -0.001 0.000 0.267 90 T C 1.202 175.870 174.700 -0.053 0.000 1.059 90 T CA 1.738 63.810 62.100 -0.047 0.000 1.137 90 T CB -0.029 68.810 68.868 -0.049 0.000 0.879 90 T HN 1.754 nan 8.240 nan 0.000 0.467 91 V N -1.484 118.394 119.914 -0.060 0.000 3.040 91 V HA 0.691 4.811 4.120 -0.001 0.000 0.312 91 V C 0.365 176.399 176.094 -0.100 0.000 1.115 91 V CA -1.105 61.162 62.300 -0.055 0.000 0.998 91 V CB 2.217 34.021 31.823 -0.031 0.000 1.042 91 V HN -0.006 nan 8.190 nan 0.000 0.433 92 E N 0.843 120.950 120.200 -0.155 0.000 2.285 92 E HA 0.183 4.533 4.350 -0.001 0.000 0.194 92 E C 0.561 176.987 176.600 -0.291 0.000 0.997 92 E CA 1.512 57.675 56.400 -0.395 0.000 0.845 92 E CB 0.110 29.225 29.700 -0.974 0.000 0.782 92 E HN 1.051 nan 8.360 nan 0.000 0.491 93 C N -2.053 117.190 119.300 -0.095 0.000 3.321 93 C HA 0.819 5.278 4.460 -0.001 0.000 0.329 93 C C -0.585 174.413 174.990 0.014 0.000 1.394 93 C CA -1.542 57.438 59.018 -0.064 0.000 1.291 93 C CB 0.775 28.515 27.740 0.000 0.000 1.606 93 C HN 0.379 nan 8.230 nan 0.000 0.463 94 C N -0.225 119.069 119.300 -0.010 0.000 3.236 94 C HA 0.850 5.310 4.460 -0.001 0.000 0.312 94 C C -0.938 174.179 174.990 0.211 0.000 1.374 94 C CA -0.261 58.823 59.018 0.109 0.000 1.455 94 C CB 1.073 28.847 27.740 0.056 0.000 1.834 94 C HN 1.328 nan 8.230 nan 0.000 0.460 95 H N 0.600 119.746 119.070 0.128 0.000 2.727 95 H HA 0.658 5.214 4.556 -0.001 0.000 0.330 95 H C -0.833 174.570 175.328 0.125 0.000 0.986 95 H CA 0.434 56.527 56.048 0.076 0.000 1.251 95 H CB 1.786 31.629 29.762 0.134 0.000 1.493 95 H HN 1.029 nan 8.280 nan 0.000 0.515 96 T N 3.070 117.619 114.554 -0.008 0.000 2.711 96 T HA 0.335 4.685 4.350 -0.001 0.000 0.302 96 T C -1.369 173.340 174.700 0.014 0.000 1.373 96 T CA -0.438 61.660 62.100 -0.002 0.000 1.000 96 T CB 1.145 70.109 68.868 0.160 0.000 1.483 96 T HN 0.387 nan 8.240 nan 0.000 0.499 97 V N 1.235 121.008 119.914 -0.235 0.000 2.417 97 V HA 0.763 4.883 4.120 -0.001 0.000 0.291 97 V C 1.491 177.302 176.094 -0.472 0.000 1.024 97 V CA 0.079 62.038 62.300 -0.569 0.000 0.861 97 V CB 0.773 31.845 31.823 -1.251 0.000 0.985 97 V HN 1.054 nan 8.190 nan 0.000 0.436 98 G N 3.440 112.200 108.800 -0.066 0.000 2.450 98 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 98 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 98 G C 0.971 176.040 174.900 0.282 0.000 1.130 98 G CA 1.605 46.896 45.100 0.317 0.000 0.760 98 G HN 1.170 nan 8.290 nan 0.000 0.557 99 Y N -0.958 119.427 120.300 0.143 0.000 2.574 99 Y HA 0.076 4.625 4.550 -0.001 0.000 0.294 99 Y C 2.010 178.036 175.900 0.210 0.000 1.142 99 Y CA -0.514 57.696 58.100 0.184 0.000 1.314 99 Y CB -0.869 37.664 38.460 0.122 0.000 0.991 99 Y HN 0.192 nan 8.280 nan 0.000 0.555 100 Y N -0.348 119.950 120.300 -0.003 0.000 2.403 100 Y HA -0.172 4.377 4.550 -0.001 0.000 0.291 100 Y C 0.794 176.338 175.900 -0.593 0.000 1.143 100 Y CA 0.465 58.374 58.100 -0.318 0.000 1.257 100 Y CB -1.086 36.900 38.460 -0.790 0.000 0.984 100 Y HN 0.271 nan 8.280 nan 0.000 0.550 101 Y N -1.491 118.895 120.300 0.144 0.000 2.625 101 Y HA 0.028 4.578 4.550 -0.001 0.000 0.285 101 Y C 1.679 177.514 175.900 -0.108 0.000 1.168 101 Y CA -1.336 56.619 58.100 -0.243 0.000 1.250 101 Y CB -1.166 36.773 38.460 -0.869 0.000 1.130 101 Y HN 0.294 nan 8.280 nan 0.000 0.526 102 W N -0.204 121.188 121.300 0.154 0.000 2.392 102 W HA -0.035 4.624 4.660 -0.001 0.000 0.279 102 W C 1.318 177.937 176.519 0.167 0.000 1.225 102 W CA 1.140 58.604 57.345 0.198 0.000 1.233 102 W CB -1.067 28.545 29.460 0.254 0.000 1.122 102 W HN 0.241 nan 8.180 nan 0.000 0.561 103 G N 1.417 109.571 108.800 -1.077 0.000 2.443 103 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.219 103 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.219 103 G C 1.696 176.392 174.900 -0.340 0.000 1.131 103 G CA 1.089 45.587 45.100 -1.004 0.000 0.775 103 G HN 0.359 nan 8.290 nan 0.000 0.547 104 K N -0.692 119.600 120.400 -0.180 0.000 2.031 104 K HA -0.035 4.285 4.320 -0.001 0.000 0.205 104 K C -0.245 176.469 176.600 0.191 0.000 1.049 104 K CA 1.199 57.487 56.287 0.001 0.000 0.939 104 K CB 0.236 32.702 32.500 -0.057 0.000 0.717 104 K HN 0.183 nan 8.250 nan 0.000 0.438 105 D N -1.997 118.606 120.400 0.338 0.000 2.726 105 D HA 0.122 4.761 4.640 -0.001 0.000 0.203 105 D C -2.511 174.008 176.300 0.365 0.000 1.297 105 D CA -1.365 52.865 54.000 0.384 0.000 0.863 105 D CB 1.887 43.015 40.800 0.548 0.000 1.669 105 D HN -0.222 nan 8.370 nan 0.000 0.561 106 P HA -0.073 nan 4.420 nan 0.000 0.221 106 P C 1.193 178.544 177.300 0.084 0.000 1.145 106 P CA 1.097 64.174 63.100 -0.039 0.000 0.795 106 P CB 0.334 31.648 31.700 -0.644 0.000 0.775 107 T N -1.285 113.307 114.554 0.063 0.000 2.803 107 T HA -0.170 4.180 4.350 -0.001 0.000 0.269 107 T C 1.316 175.852 174.700 -0.273 0.000 1.052 107 T CA 1.180 63.103 62.100 -0.295 0.000 1.136 107 T CB -1.086 67.248 68.868 -0.889 0.000 0.864 107 T HN 0.087 nan 8.240 nan 0.000 0.467 108 F N 1.593 121.541 119.950 -0.005 0.000 2.192 108 F HA -0.128 4.399 4.527 -0.001 0.000 0.301 108 F C 2.586 178.547 175.800 0.268 0.000 1.079 108 F CA 0.936 59.113 58.000 0.295 0.000 1.303 108 F CB -0.391 38.829 39.000 0.366 0.000 1.024 108 F HN 0.164 nan 8.300 nan 0.000 0.494 109 A N -0.339 122.690 122.820 0.348 0.000 2.014 109 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 109 A C 2.149 179.789 177.584 0.094 0.000 1.163 109 A CA 0.878 53.088 52.037 0.288 0.000 0.652 109 A CB -0.799 18.378 19.000 0.295 0.000 0.808 109 A HN 0.392 nan 8.150 nan 0.000 0.449 110 L N -0.870 120.301 121.223 -0.086 0.000 2.046 110 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 110 L C 2.877 179.624 176.870 -0.206 0.000 1.077 110 L CA 1.193 55.896 54.840 -0.228 0.000 0.747 110 L CB -0.341 41.485 42.059 -0.389 0.000 0.896 110 L HN 0.416 nan 8.230 nan 0.000 0.432 111 A N -0.864 121.756 122.820 -0.333 0.000 2.208 111 A HA 0.203 4.523 4.320 -0.001 0.000 0.209 111 A C 2.172 179.797 177.584 0.067 0.000 1.161 111 A CA 1.057 52.948 52.037 -0.243 0.000 0.782 111 A CB -0.292 18.176 19.000 -0.886 0.000 0.816 111 A HN 0.385 nan 8.150 nan 0.000 0.477 112 A N -0.304 122.543 122.820 0.044 0.000 1.908 112 A HA 0.686 5.006 4.320 -0.001 0.000 0.217 112 A C 1.026 178.719 177.584 0.182 0.000 1.378 112 A CA 1.223 53.355 52.037 0.158 0.000 0.613 112 A CB -0.417 18.632 19.000 0.082 0.000 1.053 112 A HN 1.598 nan 8.150 nan 0.000 0.484 113 A N -1.761 121.218 122.820 0.265 0.000 2.594 113 A HA 0.549 4.868 4.320 -0.001 0.000 0.296 113 A C -0.791 176.887 177.584 0.157 0.000 1.056 113 A CA 0.111 52.262 52.037 0.190 0.000 0.693 113 A CB 0.512 19.634 19.000 0.203 0.000 1.278 113 A HN 1.714 nan 8.150 nan 0.000 0.408 114 V N -1.557 118.394 119.914 0.062 0.000 3.001 114 V HA 0.886 5.006 4.120 -0.001 0.000 0.314 114 V C -2.993 173.186 176.094 0.141 0.000 1.099 114 V CA -2.875 59.474 62.300 0.082 0.000 0.989 114 V CB 1.431 33.204 31.823 -0.083 0.000 1.040 114 V HN 0.634 nan 8.190 nan 0.000 0.434 115 P HA 0.229 nan 4.420 nan 0.000 0.264 115 P C -0.522 177.011 177.300 0.388 0.000 1.179 115 P CA 0.644 63.892 63.100 0.246 0.000 0.763 115 P CB -0.270 31.698 31.700 0.447 0.000 0.806 116 F N -0.993 119.176 119.950 0.366 0.000 3.080 116 F HA -0.229 4.297 4.527 -0.001 0.000 0.292 116 F C 1.079 177.118 175.800 0.398 0.000 0.891 116 F CA 0.917 59.135 58.000 0.364 0.000 1.086 116 F CB -2.345 36.892 39.000 0.394 0.000 1.095 116 F HN 0.226 nan 8.300 nan 0.000 0.633 117 S N -0.753 115.193 115.700 0.409 0.000 2.561 117 S HA 0.828 5.297 4.470 -0.001 0.000 0.282 117 S C 0.316 175.097 174.600 0.303 0.000 1.123 117 S CA -0.700 57.731 58.200 0.386 0.000 1.011 117 S CB 0.720 64.091 63.200 0.285 0.000 1.244 117 S HN 0.227 nan 8.310 nan 0.000 0.503 118 L N 2.101 123.428 121.223 0.173 0.000 2.453 118 L HA 0.302 4.642 4.340 -0.001 0.000 0.261 118 L C 0.916 177.847 176.870 0.100 0.000 1.179 118 L CA -0.489 54.409 54.840 0.097 0.000 0.813 118 L CB 0.888 42.897 42.059 -0.084 0.000 1.110 118 L HN 0.806 nan 8.230 nan 0.000 0.466 119 S N 1.053 116.795 115.700 0.070 0.000 2.606 119 S HA 0.190 4.659 4.470 -0.001 0.000 0.257 119 S C 1.128 175.752 174.600 0.040 0.000 1.327 119 S CA -0.142 58.112 58.200 0.090 0.000 0.984 119 S CB 0.966 64.246 63.200 0.133 0.000 0.941 119 S HN 0.697 nan 8.310 nan 0.000 0.576 120 A N 1.238 124.106 122.820 0.080 0.000 1.865 120 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 120 A C 2.406 180.065 177.584 0.124 0.000 1.191 120 A CA 1.603 53.703 52.037 0.105 0.000 0.623 120 A CB -0.899 18.170 19.000 0.115 0.000 0.826 120 A HN 0.884 nan 8.150 nan 0.000 0.444 121 R N -0.999 119.576 120.500 0.126 0.000 2.096 121 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 121 R C 2.368 178.745 176.300 0.128 0.000 1.127 121 R CA 1.069 57.268 56.100 0.165 0.000 0.968 121 R CB -0.562 29.859 30.300 0.203 0.000 0.861 121 R HN 0.560 nan 8.270 nan 0.000 0.440 122 G N 1.049 109.788 108.800 -0.101 0.000 2.404 122 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.215 122 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.215 122 G C 1.320 176.272 174.900 0.087 0.000 1.174 122 G CA 0.394 45.329 45.100 -0.275 0.000 0.780 122 G HN 0.187 nan 8.290 nan 0.000 0.537 123 I N 1.333 121.910 120.570 0.011 0.000 2.315 123 I HA -0.076 4.093 4.170 -0.001 0.000 0.248 123 I C 2.271 178.379 176.117 -0.015 0.000 1.117 123 I CA 1.180 62.459 61.300 -0.035 0.000 1.404 123 I CB -0.372 37.569 38.000 -0.098 0.000 1.071 123 I HN 0.209 nan 8.210 nan 0.000 0.419 124 N N 0.156 118.969 118.700 0.188 0.000 2.188 124 N HA -0.131 4.608 4.740 -0.001 0.000 0.184 124 N C 1.955 177.694 175.510 0.381 0.000 1.018 124 N CA 0.981 54.265 53.050 0.391 0.000 0.858 124 N CB -0.242 38.519 38.487 0.457 0.000 0.989 124 N HN 0.436 nan 8.380 nan 0.000 0.426 125 A N 0.703 123.697 122.820 0.291 0.000 1.883 125 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 125 A C 1.938 179.545 177.584 0.037 0.000 1.186 125 A CA 1.280 53.451 52.037 0.223 0.000 0.624 125 A CB -1.096 18.033 19.000 0.215 0.000 0.822 125 A HN 0.615 nan 8.150 nan 0.000 0.444 126 W N 0.243 121.394 121.300 -0.249 0.000 2.355 126 W HA -0.181 4.479 4.660 -0.001 0.000 0.309 126 W C 2.306 178.712 176.519 -0.187 0.000 1.206 126 W CA 2.081 59.233 57.345 -0.320 0.000 1.284 126 W CB -0.370 28.931 29.460 -0.264 0.000 1.145 126 W HN 0.498 nan 8.180 nan 0.000 0.502 127 H N -1.195 117.812 119.070 -0.106 0.000 2.290 127 H HA -0.195 4.360 4.556 -0.001 0.000 0.298 127 H C 1.845 176.834 175.328 -0.566 0.000 1.087 127 H CA 2.373 58.139 56.048 -0.469 0.000 1.291 127 H CB -1.191 28.237 29.762 -0.557 0.000 1.369 127 H HN 0.262 nan 8.280 nan 0.000 0.492 128 Y N -1.141 119.075 120.300 -0.141 0.000 2.503 128 Y HA 0.029 4.579 4.550 -0.001 0.000 0.278 128 Y C 1.613 177.090 175.900 -0.705 0.000 1.111 128 Y CA 0.724 58.573 58.100 -0.418 0.000 1.270 128 Y CB 0.294 38.470 38.460 -0.474 0.000 1.063 128 Y HN 0.340 nan 8.280 nan 0.000 0.548 129 H N -3.291 115.794 119.070 0.024 0.000 3.535 129 H HA 0.297 4.853 4.556 -0.001 0.000 0.260 129 H C 1.903 177.140 175.328 -0.152 0.000 1.173 129 H CA 0.397 56.422 56.048 -0.038 0.000 1.168 129 H CB 0.656 30.419 29.762 0.001 0.000 1.568 129 H HN 0.155 nan 8.280 nan 0.000 0.602 130 G N -0.291 108.381 108.800 -0.214 0.000 3.337 130 G HA2 0.367 4.327 3.960 -0.001 0.000 0.246 130 G HA3 0.367 4.327 3.960 -0.001 0.000 0.246 130 G C 1.121 175.758 174.900 -0.438 0.000 1.131 130 G CA 0.168 45.078 45.100 -0.317 0.000 0.773 130 G HN 0.512 nan 8.290 nan 0.000 0.544 131 G N -0.754 107.798 108.800 -0.413 0.000 2.157 131 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.248 131 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.248 131 G C 1.337 175.878 174.900 -0.598 0.000 0.979 131 G CA 0.583 45.461 45.100 -0.370 0.000 0.650 131 G HN 0.979 nan 8.290 nan 0.000 0.529 132 G N 0.527 108.645 108.800 -1.138 0.000 2.418 132 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.217 132 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.217 132 G C 1.779 176.314 174.900 -0.608 0.000 1.158 132 G CA 1.297 45.372 45.100 -1.708 0.000 0.771 132 G HN 0.616 nan 8.290 nan 0.000 0.545 133 I N 0.954 121.310 120.570 -0.358 0.000 2.163 133 I HA -0.162 4.008 4.170 -0.001 0.000 0.243 133 I C 2.301 178.372 176.117 -0.076 0.000 1.085 133 I CA 1.314 62.535 61.300 -0.131 0.000 1.347 133 I CB -0.160 37.782 38.000 -0.097 0.000 1.044 133 I HN 0.051 nan 8.210 nan 0.000 0.408 134 D N 0.627 120.965 120.400 -0.103 0.000 2.117 134 D HA -0.113 4.527 4.640 -0.001 0.000 0.198 134 D C 2.354 178.639 176.300 -0.025 0.000 0.982 134 D CA 1.078 55.047 54.000 -0.052 0.000 0.828 134 D CB -0.224 40.548 40.800 -0.047 0.000 0.967 134 D HN 0.263 nan 8.370 nan 0.000 0.464 135 L N -0.265 120.934 121.223 -0.041 0.000 2.046 135 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 135 L C 2.416 179.389 176.870 0.171 0.000 1.077 135 L CA 1.057 55.931 54.840 0.056 0.000 0.747 135 L CB -0.357 41.749 42.059 0.077 0.000 0.896 135 L HN 0.094 nan 8.230 nan 0.000 0.432 136 Y N 1.119 121.429 120.300 0.016 0.000 2.200 136 Y HA -0.205 4.344 4.550 -0.001 0.000 0.290 136 Y C 2.513 178.422 175.900 0.014 0.000 1.137 136 Y CA 1.278 59.409 58.100 0.052 0.000 1.163 136 Y CB -0.347 38.133 38.460 0.033 0.000 0.988 136 Y HN 0.228 nan 8.280 nan 0.000 0.518 137 N N 0.507 119.190 118.700 -0.029 0.000 2.244 137 N HA -0.140 4.600 4.740 -0.001 0.000 0.183 137 N C 1.660 177.105 175.510 -0.109 0.000 1.016 137 N CA 1.382 54.335 53.050 -0.162 0.000 0.866 137 N CB -0.230 38.147 38.487 -0.184 0.000 0.980 137 N HN 0.544 nan 8.380 nan 0.000 0.430 138 E N -0.314 119.871 120.200 -0.024 0.000 2.110 138 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 138 E C 1.498 178.091 176.600 -0.013 0.000 0.988 138 E CA 0.673 57.067 56.400 -0.010 0.000 0.804 138 E CB -0.151 29.567 29.700 0.030 0.000 0.745 138 E HN 0.310 nan 8.360 nan 0.000 0.458 139 F N 0.922 120.806 119.950 -0.109 0.000 2.163 139 F HA -0.071 4.456 4.527 -0.001 0.000 0.297 139 F C 1.711 177.384 175.800 -0.212 0.000 1.094 139 F CA 1.138 59.052 58.000 -0.143 0.000 1.290 139 F CB -0.003 38.924 39.000 -0.121 0.000 1.017 139 F HN -0.099 nan 8.300 nan 0.000 0.483 140 L N -0.710 120.245 121.223 -0.448 0.000 2.395 140 L HA -0.098 4.242 4.340 -0.001 0.000 0.218 140 L C 2.642 179.292 176.870 -0.366 0.000 1.130 140 L CA 0.884 55.414 54.840 -0.517 0.000 0.826 140 L CB -0.819 40.951 42.059 -0.482 0.000 0.941 140 L HN 0.214 nan 8.230 nan 0.000 0.451 141 S N 0.753 116.272 115.700 -0.302 0.000 2.365 141 S HA -0.292 4.178 4.470 -0.001 0.000 0.225 141 S C 2.034 176.481 174.600 -0.254 0.000 1.039 141 S CA 2.074 60.143 58.200 -0.218 0.000 1.033 141 S CB -0.156 62.950 63.200 -0.157 0.000 0.887 141 S HN 0.670 nan 8.310 nan 0.000 0.447 142 Q N -1.004 118.562 119.800 -0.390 0.000 2.364 142 Q HA -0.123 4.216 4.340 -0.001 0.000 0.209 142 Q C 0.820 176.510 176.000 -0.516 0.000 0.977 142 Q CA 1.371 56.901 55.803 -0.456 0.000 0.885 142 Q CB -0.535 27.853 28.738 -0.583 0.000 0.941 142 Q HN 0.675 nan 8.270 nan 0.000 0.464 143 H N 0.978 119.888 119.070 -0.267 0.000 2.517 143 H HA 0.178 4.733 4.556 -0.001 0.000 0.282 143 H C -0.119 175.124 175.328 -0.142 0.000 1.023 143 H CA 0.048 55.986 56.048 -0.183 0.000 1.169 143 H CB 0.393 30.051 29.762 -0.173 0.000 1.454 143 H HN 0.361 nan 8.280 nan 0.000 0.556 144 N N 0.496 119.151 118.700 -0.075 0.000 2.747 144 N HA -0.185 4.554 4.740 -0.001 0.000 0.249 144 N C -0.404 175.074 175.510 -0.054 0.000 1.107 144 N CA 0.650 53.666 53.050 -0.057 0.000 0.707 144 N CB -1.734 36.729 38.487 -0.039 0.000 1.054 144 N HN 0.435 nan 8.380 nan 0.000 0.555 145 I N 0.042 120.560 120.570 -0.086 0.000 2.545 145 I HA 0.410 4.580 4.170 -0.001 0.000 0.292 145 I C -0.010 176.011 176.117 -0.160 0.000 1.040 145 I CA -0.980 60.256 61.300 -0.107 0.000 1.068 145 I CB 2.423 40.344 38.000 -0.131 0.000 1.251 145 I HN -0.288 nan 8.210 nan 0.000 0.424 146 V N 4.999 124.824 119.914 -0.149 0.000 2.448 146 V HA 0.776 4.896 4.120 -0.001 0.000 0.295 146 V C -0.020 175.881 176.094 -0.322 0.000 1.025 146 V CA -0.447 61.662 62.300 -0.318 0.000 0.859 146 V CB 1.474 33.021 31.823 -0.458 0.000 0.988 146 V HN 0.817 nan 8.190 nan 0.000 0.431 147 A N 4.730 127.232 122.820 -0.530 0.000 2.374 147 A HA 1.000 5.320 4.320 -0.001 0.000 0.317 147 A C -1.375 175.828 177.584 -0.634 0.000 1.094 147 A CA -0.402 51.434 52.037 -0.335 0.000 0.765 147 A CB 1.287 20.157 19.000 -0.216 0.000 1.268 147 A HN 0.604 nan 8.150 nan 0.000 0.438 148 F N 0.330 120.538 119.950 0.429 0.000 2.578 148 F HA 0.539 5.065 4.527 -0.001 0.000 0.311 148 F C -2.471 173.492 175.800 0.271 0.000 1.094 148 F CA -2.353 55.842 58.000 0.324 0.000 0.923 148 F CB 2.027 41.217 39.000 0.316 0.000 1.230 148 F HN 0.256 nan 8.300 nan 0.000 0.450 149 P HA 0.159 nan 4.420 nan 0.000 0.265 149 P C 0.300 177.689 177.300 0.149 0.000 1.187 149 P CA 0.407 63.355 63.100 -0.252 0.000 0.766 149 P CB 0.540 32.013 31.700 -0.377 0.000 0.820 150 G N 1.251 110.065 108.800 0.024 0.000 4.658 150 G HA2 0.539 4.499 3.960 -0.001 0.000 0.279 150 G HA3 0.539 4.499 3.960 -0.001 0.000 0.279 150 G C -0.024 174.939 174.900 0.105 0.000 0.997 150 G CA 0.172 45.329 45.100 0.096 0.000 0.765 150 G HN 0.864 nan 8.290 nan 0.000 0.442 151 G N -0.118 108.742 108.800 0.100 0.000 2.345 151 G HA2 0.320 4.279 3.960 -0.001 0.000 0.310 151 G HA3 0.320 4.279 3.960 -0.001 0.000 0.310 151 G C -2.232 172.720 174.900 0.087 0.000 1.476 151 G CA -0.770 44.404 45.100 0.123 0.000 0.978 151 G HN 0.370 nan 8.290 nan 0.000 0.656 152 N N -1.342 117.439 118.700 0.135 0.000 2.396 152 N HA 0.583 5.323 4.740 -0.001 0.000 0.275 152 N C 0.948 176.515 175.510 0.095 0.000 1.218 152 N CA 0.201 53.310 53.050 0.099 0.000 0.812 152 N CB 2.182 40.745 38.487 0.126 0.000 1.592 152 N HN 0.892 nan 8.380 nan 0.000 0.480 153 T N -1.105 113.409 114.554 -0.068 0.000 3.040 153 T HA 0.360 4.710 4.350 -0.001 0.000 0.250 153 T C 0.969 175.510 174.700 -0.264 0.000 1.058 153 T CA 0.687 62.553 62.100 -0.390 0.000 0.988 153 T CB -0.149 68.391 68.868 -0.547 0.000 0.993 153 T HN 0.920 nan 8.240 nan 0.000 0.519 154 G N 1.395 110.153 108.800 -0.071 0.000 2.752 154 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.234 154 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.234 154 G C -0.382 174.485 174.900 -0.056 0.000 1.367 154 G CA -0.616 44.471 45.100 -0.023 0.000 0.879 154 G HN 0.801 nan 8.290 nan 0.000 0.563 155 V N 2.005 121.903 119.914 -0.027 0.000 2.557 155 V HA 0.135 4.255 4.120 -0.001 0.000 0.301 155 V C 1.279 177.313 176.094 -0.101 0.000 1.026 155 V CA 0.808 63.076 62.300 -0.053 0.000 1.137 155 V CB 0.750 32.559 31.823 -0.023 0.000 0.917 155 V HN 0.683 nan 8.190 nan 0.000 0.484 156 Q N 3.696 123.411 119.800 -0.141 0.000 2.317 156 Q HA 0.399 4.738 4.340 -0.001 0.000 0.229 156 Q C -0.072 175.837 176.000 -0.151 0.000 0.984 156 Q CA -0.736 54.994 55.803 -0.122 0.000 0.911 156 Q CB 0.799 29.494 28.738 -0.072 0.000 1.217 156 Q HN 0.552 nan 8.270 nan 0.000 0.501 157 M N 0.119 119.688 119.600 -0.052 0.000 2.197 157 M HA 0.151 4.630 4.480 -0.001 0.000 0.305 157 M C 1.160 177.444 176.300 -0.027 0.000 1.162 157 M CA 0.153 55.373 55.300 -0.134 0.000 1.099 157 M CB 0.238 32.671 32.600 -0.279 0.000 1.430 157 M HN 0.895 nan 8.290 nan 0.000 0.481 158 G N -0.383 108.388 108.800 -0.048 0.000 3.233 158 G HA2 0.436 4.395 3.960 -0.001 0.000 0.227 158 G HA3 0.436 4.395 3.960 -0.001 0.000 0.227 158 G C 0.623 175.954 174.900 0.718 0.000 1.175 158 G CA 0.390 45.633 45.100 0.239 0.000 0.781 158 G HN 1.093 nan 8.290 nan 0.000 0.542 159 G N -1.211 107.903 108.800 0.524 0.000 2.757 159 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.638 159 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.638 159 G C -0.859 174.171 174.900 0.216 0.000 1.344 159 G CA -0.689 44.648 45.100 0.395 0.000 0.855 159 G HN 0.367 nan 8.290 nan 0.000 0.537 160 W N -0.658 120.669 121.300 0.045 0.000 2.532 160 W HA 0.754 5.413 4.660 -0.001 0.000 0.321 160 W C -0.440 175.935 176.519 -0.240 0.000 1.037 160 W CA -0.721 56.686 57.345 0.104 0.000 1.220 160 W CB 1.514 30.996 29.460 0.038 0.000 1.361 160 W HN 0.449 nan 8.180 nan 0.000 0.468 161 F N 1.122 121.375 119.950 0.505 0.000 2.588 161 F HA 0.468 4.995 4.527 -0.001 0.000 0.314 161 F C 1.306 177.364 175.800 0.429 0.000 1.069 161 F CA -1.296 56.929 58.000 0.375 0.000 0.931 161 F CB 1.875 41.062 39.000 0.312 0.000 1.260 161 F HN 0.237 nan 8.300 nan 0.000 0.465 162 R N 0.360 121.140 120.500 0.466 0.000 2.240 162 R HA 0.130 4.470 4.340 -0.001 0.000 0.203 162 R C 0.045 176.576 176.300 0.386 0.000 1.011 162 R CA 0.506 56.835 56.100 0.381 0.000 1.007 162 R CB 0.229 30.660 30.300 0.220 0.000 0.911 162 R HN 0.627 nan 8.270 nan 0.000 0.468 163 R N -0.063 120.587 120.500 0.250 0.000 2.734 163 R HA 0.291 4.630 4.340 -0.001 0.000 0.271 163 R C -1.351 174.795 176.300 -0.257 0.000 1.021 163 R CA -0.865 55.161 56.100 -0.122 0.000 0.893 163 R CB 1.033 31.309 30.300 -0.040 0.000 1.244 163 R HN -0.153 nan 8.270 nan 0.000 0.464 164 E N 1.686 121.581 120.200 -0.509 0.000 2.413 164 E HA 0.115 4.465 4.350 -0.001 0.000 0.263 164 E C -0.145 176.372 176.600 -0.138 0.000 1.015 164 E CA 0.079 56.341 56.400 -0.231 0.000 0.916 164 E CB 0.635 30.211 29.700 -0.207 0.000 0.947 164 E HN 0.407 nan 8.360 nan 0.000 0.440 165 I N 0.413 120.868 120.570 -0.192 0.000 2.382 165 I HA 0.333 4.503 4.170 -0.001 0.000 0.286 165 I C 0.109 176.135 176.117 -0.151 0.000 1.002 165 I CA -0.703 60.427 61.300 -0.284 0.000 1.135 165 I CB 1.319 38.990 38.000 -0.550 0.000 1.288 165 I HN 0.286 nan 8.210 nan 0.000 0.448 166 N N 3.283 121.939 118.700 -0.074 0.000 2.332 166 N HA 0.081 4.821 4.740 -0.001 0.000 0.190 166 N C 0.389 175.882 175.510 -0.028 0.000 1.117 166 N CA 0.542 53.581 53.050 -0.018 0.000 0.883 166 N CB 1.121 39.601 38.487 -0.012 0.000 1.089 166 N HN 0.866 nan 8.380 nan 0.000 0.480 167 T N -3.165 111.357 114.554 -0.054 0.000 2.887 167 T HA 0.399 4.749 4.350 -0.001 0.000 0.292 167 T C 1.338 175.994 174.700 -0.073 0.000 1.087 167 T CA -0.668 61.399 62.100 -0.056 0.000 1.009 167 T CB 1.818 70.657 68.868 -0.048 0.000 1.203 167 T HN -0.275 nan 8.240 nan 0.000 0.518 168 V N 1.264 121.132 119.914 -0.076 0.000 2.392 168 V HA -0.113 4.007 4.120 -0.001 0.000 0.249 168 V C 3.147 179.203 176.094 -0.063 0.000 1.059 168 V CA 2.433 64.684 62.300 -0.081 0.000 1.051 168 V CB -1.586 30.185 31.823 -0.087 0.000 0.658 168 V HN 1.075 nan 8.190 nan 0.000 0.455 169 A N -0.101 122.687 122.820 -0.054 0.000 1.978 169 A HA -0.273 4.046 4.320 -0.001 0.000 0.220 169 A C 1.956 179.516 177.584 -0.040 0.000 1.170 169 A CA 2.029 54.040 52.037 -0.043 0.000 0.636 169 A CB -0.616 18.361 19.000 -0.038 0.000 0.810 169 A HN 0.534 nan 8.150 nan 0.000 0.448 170 D N 0.050 120.419 120.400 -0.050 0.000 2.218 170 D HA -0.146 4.494 4.640 -0.001 0.000 0.204 170 D C 1.917 178.191 176.300 -0.043 0.000 0.976 170 D CA 1.687 55.655 54.000 -0.054 0.000 0.853 170 D CB -0.315 40.435 40.800 -0.083 0.000 0.939 170 D HN 0.755 nan 8.370 nan 0.000 0.481 171 M N -0.314 119.260 119.600 -0.042 0.000 2.495 171 M HA 0.103 4.582 4.480 -0.001 0.000 0.237 171 M C 0.792 177.096 176.300 0.006 0.000 1.131 171 M CA -0.020 55.277 55.300 -0.005 0.000 1.032 171 M CB -0.189 32.410 32.600 -0.001 0.000 1.513 171 M HN -0.235 nan 8.290 nan 0.000 0.488 172 Q N 2.484 122.277 119.800 -0.011 0.000 2.262 172 Q HA 0.163 4.503 4.340 -0.001 0.000 0.298 172 Q C 0.945 176.945 176.000 -0.001 0.000 1.083 172 Q CA 1.313 57.109 55.803 -0.011 0.000 0.962 172 Q CB 0.175 28.902 28.738 -0.018 0.000 1.104 172 Q HN 0.707 nan 8.270 nan 0.000 0.376 173 G N 3.579 112.378 108.800 -0.003 0.000 2.184 173 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.264 173 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.264 173 G C 0.129 175.034 174.900 0.008 0.000 0.975 173 G CA 0.183 45.282 45.100 -0.001 0.000 0.642 173 G HN 0.605 nan 8.290 nan 0.000 0.536 174 L N 0.790 122.027 121.223 0.022 0.000 2.513 174 L HA 0.187 4.527 4.340 -0.001 0.000 0.272 174 L C 0.840 177.716 176.870 0.010 0.000 1.187 174 L CA 0.311 55.175 54.840 0.040 0.000 0.895 174 L CB 0.501 42.620 42.059 0.099 0.000 1.147 174 L HN 0.119 nan 8.230 nan 0.000 0.483 175 K N 5.678 126.075 120.400 -0.004 0.000 2.284 175 K HA 0.372 4.692 4.320 -0.001 0.000 0.287 175 K C -0.447 176.118 176.600 -0.057 0.000 1.081 175 K CA 0.057 56.326 56.287 -0.030 0.000 0.910 175 K CB 1.011 33.493 32.500 -0.031 0.000 1.088 175 K HN 0.515 nan 8.250 nan 0.000 0.478 176 M N 3.039 122.590 119.600 -0.081 0.000 2.326 176 M HA 0.245 4.724 4.480 -0.001 0.000 0.306 176 M C -0.721 175.485 176.300 -0.156 0.000 1.054 176 M CA -0.845 54.373 55.300 -0.137 0.000 0.922 176 M CB 1.535 34.048 32.600 -0.144 0.000 1.632 176 M HN 0.407 nan 8.290 nan 0.000 0.436 177 R N 3.878 124.274 120.500 -0.173 0.000 2.316 177 R HA 0.476 4.815 4.340 -0.001 0.000 0.314 177 R C -2.073 174.105 176.300 -0.202 0.000 1.069 177 R CA 0.113 56.127 56.100 -0.143 0.000 0.959 177 R CB 0.539 30.770 30.300 -0.114 0.000 0.987 177 R HN 0.653 nan 8.270 nan 0.000 0.446 178 V N 3.739 123.531 119.914 -0.203 0.000 2.808 178 V HA 0.567 4.687 4.120 -0.001 0.000 0.308 178 V C -0.370 175.594 176.094 -0.218 0.000 1.099 178 V CA -0.517 61.575 62.300 -0.347 0.000 0.920 178 V CB 2.159 33.646 31.823 -0.559 0.000 1.014 178 V HN 0.908 nan 8.190 nan 0.000 0.425 179 G N 3.388 112.047 108.800 -0.235 0.000 2.390 179 G HA2 0.593 4.552 3.960 -0.001 0.000 0.270 179 G HA3 0.593 4.552 3.960 -0.001 0.000 0.270 179 G C 0.552 175.227 174.900 -0.374 0.000 1.211 179 G CA 0.696 45.749 45.100 -0.078 0.000 0.842 179 G HN 2.071 nan 8.290 nan 0.000 0.519 180 G N 1.521 110.298 108.800 -0.038 0.000 2.553 180 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.242 180 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.242 180 G C 0.824 175.443 174.900 -0.467 0.000 1.277 180 G CA 0.413 45.468 45.100 -0.075 0.000 0.910 180 G HN 1.125 nan 8.290 nan 0.000 0.576 181 F N 2.174 121.841 119.950 -0.471 0.000 2.604 181 F HA 0.254 4.781 4.527 -0.001 0.000 0.298 181 F C 2.754 178.285 175.800 -0.448 0.000 1.131 181 F CA 1.551 59.223 58.000 -0.547 0.000 1.457 181 F CB -0.158 38.781 39.000 -0.101 0.000 1.095 181 F HN 0.674 nan 8.300 nan 0.000 0.574 182 A N 0.400 122.989 122.820 -0.385 0.000 2.024 182 A HA -0.144 4.176 4.320 -0.001 0.000 0.220 182 A C 2.443 179.765 177.584 -0.436 0.000 1.164 182 A CA 1.600 53.422 52.037 -0.359 0.000 0.643 182 A CB -1.622 17.145 19.000 -0.387 0.000 0.806 182 A HN 0.482 nan 8.150 nan 0.000 0.451 183 G N -0.247 108.225 108.800 -0.547 0.000 2.446 183 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.217 183 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.217 183 G C 1.638 176.266 174.900 -0.453 0.000 1.168 183 G CA 1.277 46.097 45.100 -0.466 0.000 0.771 183 G HN 0.594 nan 8.290 nan 0.000 0.551 184 K N -0.113 119.884 120.400 -0.673 0.000 2.097 184 K HA -0.023 4.296 4.320 -0.001 0.000 0.206 184 K C 2.587 178.923 176.600 -0.439 0.000 1.049 184 K CA 1.132 57.080 56.287 -0.566 0.000 0.933 184 K CB -0.150 31.867 32.500 -0.805 0.000 0.717 184 K HN 0.224 nan 8.250 nan 0.000 0.442 185 V N 1.232 120.873 119.914 -0.457 0.000 2.307 185 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 185 V C 2.442 178.463 176.094 -0.122 0.000 1.045 185 V CA 1.398 63.538 62.300 -0.265 0.000 1.024 185 V CB -0.359 31.384 31.823 -0.133 0.000 0.651 185 V HN 0.389 nan 8.190 nan 0.000 0.449 186 M N -0.321 119.227 119.600 -0.086 0.000 2.149 186 M HA -0.198 4.281 4.480 -0.001 0.000 0.261 186 M C 2.165 178.418 176.300 -0.077 0.000 1.064 186 M CA 1.621 56.898 55.300 -0.039 0.000 1.102 186 M CB -1.166 31.373 32.600 -0.101 0.000 1.369 186 M HN 0.469 nan 8.290 nan 0.000 0.408 187 E N -0.349 119.778 120.200 -0.121 0.000 2.160 187 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 187 E C 2.055 178.603 176.600 -0.087 0.000 0.991 187 E CA 0.823 57.164 56.400 -0.097 0.000 0.810 187 E CB -0.087 29.550 29.700 -0.104 0.000 0.742 187 E HN 0.502 nan 8.360 nan 0.000 0.466 188 R N 0.027 120.462 120.500 -0.108 0.000 2.189 188 R HA -0.065 4.275 4.340 -0.001 0.000 0.223 188 R C 1.237 177.484 176.300 -0.088 0.000 1.092 188 R CA 0.573 56.611 56.100 -0.104 0.000 0.989 188 R CB 0.089 30.308 30.300 -0.136 0.000 0.876 188 R HN 0.123 nan 8.270 nan 0.000 0.457 189 L N -0.572 120.606 121.223 -0.075 0.000 2.628 189 L HA 0.251 4.591 4.340 -0.001 0.000 0.229 189 L C 1.267 178.110 176.870 -0.045 0.000 1.137 189 L CA 0.757 55.560 54.840 -0.062 0.000 0.909 189 L CB -0.449 41.580 42.059 -0.050 0.000 1.137 189 L HN 0.415 nan 8.230 nan 0.000 0.470 190 G N -0.384 108.390 108.800 -0.044 0.000 2.176 190 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.253 190 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.253 190 G C 0.435 175.320 174.900 -0.025 0.000 0.979 190 G CA 0.262 45.342 45.100 -0.033 0.000 0.641 190 G HN 0.160 nan 8.290 nan 0.000 0.530 191 V N 0.685 120.584 119.914 -0.025 0.000 2.811 191 V HA 0.399 4.519 4.120 -0.001 0.000 0.302 191 V C 1.021 177.093 176.094 -0.037 0.000 1.063 191 V CA -0.114 62.173 62.300 -0.021 0.000 1.088 191 V CB 1.831 33.642 31.823 -0.019 0.000 0.982 191 V HN 0.304 nan 8.190 nan 0.000 0.485 192 V N 7.000 126.894 119.914 -0.033 0.000 2.277 192 V HA 0.300 4.419 4.120 -0.001 0.000 0.269 192 V C -2.010 174.055 176.094 -0.048 0.000 1.036 192 V CA -1.359 60.920 62.300 -0.034 0.000 0.821 192 V CB 0.894 32.704 31.823 -0.022 0.000 1.052 192 V HN 0.780 nan 8.190 nan 0.000 0.462 193 P HA 0.499 nan 4.420 nan 0.000 0.282 193 P C -1.230 176.046 177.300 -0.040 0.000 1.259 193 P CA -0.550 62.498 63.100 -0.086 0.000 0.826 193 P CB 1.404 33.022 31.700 -0.137 0.000 1.064 194 Q N -0.344 119.431 119.800 -0.043 0.000 2.435 194 Q HA 0.427 4.767 4.340 -0.001 0.000 0.282 194 Q C -1.283 174.724 176.000 0.012 0.000 1.020 194 Q CA -1.008 54.799 55.803 0.008 0.000 0.820 194 Q CB 1.393 30.130 28.738 -0.002 0.000 1.436 194 Q HN 0.327 nan 8.270 nan 0.000 0.395 195 Q N 1.456 121.294 119.800 0.062 0.000 2.257 195 Q HA 0.617 4.956 4.340 -0.001 0.000 0.255 195 Q C -0.837 175.169 176.000 0.009 0.000 0.920 195 Q CA -0.304 55.537 55.803 0.063 0.000 0.927 195 Q CB 1.594 30.399 28.738 0.113 0.000 1.229 195 Q HN 0.514 nan 8.270 nan 0.000 0.433 196 I N 1.227 121.806 120.570 0.016 0.000 2.619 196 I HA 0.426 4.595 4.170 -0.001 0.000 0.292 196 I C -0.361 175.768 176.117 0.019 0.000 1.100 196 I CA -1.026 60.270 61.300 -0.007 0.000 1.043 196 I CB 2.006 40.004 38.000 -0.002 0.000 1.239 196 I HN 0.598 nan 8.210 nan 0.000 0.420 197 A N 3.736 126.530 122.820 -0.042 0.000 2.483 197 A HA 0.514 4.833 4.320 -0.001 0.000 0.238 197 A C 0.758 178.359 177.584 0.028 0.000 1.070 197 A CA 0.218 52.250 52.037 -0.008 0.000 0.770 197 A CB 0.001 18.962 19.000 -0.067 0.000 1.008 197 A HN 0.920 nan 8.150 nan 0.000 0.497 198 G N -0.372 108.451 108.800 0.039 0.000 2.414 198 G HA2 0.495 4.455 3.960 -0.001 0.000 0.236 198 G HA3 0.495 4.455 3.960 -0.001 0.000 0.236 198 G C 1.234 176.018 174.900 -0.194 0.000 1.293 198 G CA 0.388 45.230 45.100 -0.430 0.000 0.869 198 G HN 2.304 nan 8.290 nan 0.000 0.556 199 G N 1.462 110.128 108.800 -0.223 0.000 2.308 199 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.221 199 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.221 199 G C 0.771 175.630 174.900 -0.068 0.000 1.032 199 G CA 0.696 45.719 45.100 -0.129 0.000 0.623 199 G HN 0.640 nan 8.290 nan 0.000 0.506 200 D N 0.126 120.499 120.400 -0.045 0.000 2.433 200 D HA 0.343 4.983 4.640 -0.001 0.000 0.211 200 D C 2.320 178.628 176.300 0.013 0.000 1.114 200 D CA -0.036 53.956 54.000 -0.014 0.000 0.837 200 D CB 0.362 41.147 40.800 -0.024 0.000 0.984 200 D HN 0.491 nan 8.370 nan 0.000 0.505 201 I N 0.008 120.606 120.570 0.047 0.000 2.277 201 I HA -0.227 3.942 4.170 -0.001 0.000 0.243 201 I C 2.299 178.492 176.117 0.126 0.000 1.094 201 I CA 0.782 62.128 61.300 0.076 0.000 1.393 201 I CB -0.245 37.825 38.000 0.117 0.000 1.078 201 I HN -0.052 nan 8.210 nan 0.000 0.417 202 Y N 2.721 123.108 120.300 0.145 0.000 2.114 202 Y HA -0.215 4.335 4.550 -0.001 0.000 0.282 202 Y C -0.535 175.363 175.900 -0.003 0.000 1.165 202 Y CA 2.088 60.249 58.100 0.101 0.000 1.148 202 Y CB -1.588 36.834 38.460 -0.064 0.000 0.972 202 Y HN 0.102 nan 8.280 nan 0.000 0.504 203 P HA -0.195 nan 4.420 nan 0.000 0.216 203 P C 1.339 178.558 177.300 -0.134 0.000 1.150 203 P CA 2.379 65.444 63.100 -0.058 0.000 0.837 203 P CB -0.310 31.396 31.700 0.011 0.000 0.786 204 A N -0.841 121.917 122.820 -0.104 0.000 1.930 204 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 204 A C 2.132 179.625 177.584 -0.152 0.000 1.175 204 A CA 1.314 53.288 52.037 -0.105 0.000 0.627 204 A CB -1.586 17.368 19.000 -0.077 0.000 0.815 204 A HN 0.154 nan 8.150 nan 0.000 0.443 205 L N 0.064 121.160 121.223 -0.212 0.000 2.027 205 L HA -0.123 4.216 4.340 -0.001 0.000 0.206 205 L C 2.366 179.060 176.870 -0.293 0.000 1.074 205 L CA 2.663 57.355 54.840 -0.246 0.000 0.745 205 L CB -0.547 41.350 42.059 -0.269 0.000 0.898 205 L HN 0.615 nan 8.230 nan 0.000 0.433 206 E N -0.423 119.500 120.200 -0.462 0.000 2.051 206 E HA -0.272 4.078 4.350 -0.001 0.000 0.192 206 E C 2.094 178.577 176.600 -0.195 0.000 0.991 206 E CA 1.538 57.705 56.400 -0.388 0.000 0.799 206 E CB -0.125 29.290 29.700 -0.476 0.000 0.748 206 E HN 0.454 nan 8.360 nan 0.000 0.449 207 K N -0.967 119.337 120.400 -0.160 0.000 2.283 207 K HA -0.035 4.284 4.320 -0.001 0.000 0.202 207 K C 1.174 177.726 176.600 -0.080 0.000 1.048 207 K CA 0.669 56.898 56.287 -0.097 0.000 0.948 207 K CB 0.022 32.475 32.500 -0.078 0.000 0.742 207 K HN 0.420 nan 8.250 nan 0.000 0.458 208 G N 1.100 109.843 108.800 -0.094 0.000 2.141 208 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.242 208 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.242 208 G C 0.822 175.688 174.900 -0.057 0.000 0.982 208 G CA 0.809 45.868 45.100 -0.068 0.000 0.662 208 G HN 0.387 nan 8.290 nan 0.000 0.527 209 T N -0.343 114.173 114.554 -0.064 0.000 2.915 209 T HA 0.294 4.644 4.350 -0.001 0.000 0.269 209 T C 1.293 175.959 174.700 -0.056 0.000 1.071 209 T CA 1.509 63.577 62.100 -0.053 0.000 1.132 209 T CB -0.323 68.516 68.868 -0.050 0.000 0.878 209 T HN 1.327 nan 8.240 nan 0.000 0.479 210 I N -2.043 118.482 120.570 -0.074 0.000 2.646 210 I HA 0.561 4.731 4.170 -0.001 0.000 0.299 210 I C -0.049 176.022 176.117 -0.077 0.000 1.036 210 I CA -1.081 60.171 61.300 -0.080 0.000 1.074 210 I CB 2.056 39.992 38.000 -0.106 0.000 1.258 210 I HN -0.290 nan 8.210 nan 0.000 0.430 211 D N 3.245 123.610 120.400 -0.058 0.000 2.271 211 D HA 0.262 4.902 4.640 -0.001 0.000 0.206 211 D C 0.594 176.862 176.300 -0.053 0.000 0.967 211 D CA 0.934 54.919 54.000 -0.026 0.000 0.867 211 D CB 0.785 41.596 40.800 0.020 0.000 0.960 211 D HN 0.720 nan 8.370 nan 0.000 0.509 212 A N -0.802 121.933 122.820 -0.143 0.000 2.609 212 A HA 0.622 4.942 4.320 -0.001 0.000 0.291 212 A C -0.931 176.450 177.584 -0.339 0.000 1.096 212 A CA -0.448 51.400 52.037 -0.315 0.000 0.684 212 A CB 2.225 20.889 19.000 -0.561 0.000 1.282 212 A HN -0.091 nan 8.150 nan 0.000 0.412 213 T N -0.198 114.118 114.554 -0.396 0.000 2.932 213 T HA 0.590 4.939 4.350 -0.001 0.000 0.318 213 T C -1.732 172.855 174.700 -0.189 0.000 1.265 213 T CA -0.148 61.748 62.100 -0.340 0.000 1.036 213 T CB 1.396 69.958 68.868 -0.510 0.000 1.209 213 T HN 1.212 nan 8.240 nan 0.000 0.484 214 E N 3.472 123.601 120.200 -0.118 0.000 2.227 214 E HA 0.605 4.954 4.350 -0.001 0.000 0.268 214 E C 0.054 176.833 176.600 0.297 0.000 0.907 214 E CA -0.812 55.674 56.400 0.144 0.000 0.786 214 E CB 1.562 31.283 29.700 0.035 0.000 1.191 214 E HN 0.705 nan 8.360 nan 0.000 0.411 215 W N 2.957 124.446 121.300 0.314 0.000 4.526 215 W HA 0.279 4.938 4.660 -0.001 0.000 0.175 215 W C -0.139 176.606 176.519 0.378 0.000 3.132 215 W CA 0.365 57.928 57.345 0.362 0.000 1.746 215 W CB 0.158 29.936 29.460 0.530 0.000 1.875 215 W HN 0.406 nan 8.180 nan 0.000 0.544 216 V N -0.115 119.951 119.914 0.255 0.000 3.837 216 V HA 0.473 4.593 4.120 -0.001 0.000 0.182 216 V C 0.522 176.743 176.094 0.211 0.000 1.356 216 V CA 0.786 63.088 62.300 0.003 0.000 1.260 216 V CB 0.752 32.434 31.823 -0.236 0.000 1.287 216 V HN 0.422 nan 8.190 nan 0.000 0.572 217 G N -0.534 108.529 108.800 0.438 0.000 2.342 217 G HA2 0.410 4.369 3.960 -0.001 0.000 0.297 217 G HA3 0.410 4.369 3.960 -0.001 0.000 0.297 217 G C -2.883 172.370 174.900 0.588 0.000 1.313 217 G CA 0.185 45.533 45.100 0.413 0.000 0.830 217 G HN -0.021 nan 8.290 nan 0.000 0.506 218 P HA -0.102 nan 4.420 nan 0.000 0.215 218 P C 1.404 178.953 177.300 0.414 0.000 1.157 218 P CA 1.262 64.669 63.100 0.512 0.000 0.868 218 P CB 0.006 31.925 31.700 0.366 0.000 0.788 219 Y N 1.103 121.590 120.300 0.312 0.000 2.114 219 Y HA -0.224 4.326 4.550 -0.001 0.000 0.284 219 Y C 1.904 177.969 175.900 0.276 0.000 1.143 219 Y CA 1.925 60.179 58.100 0.255 0.000 1.135 219 Y CB -0.754 37.858 38.460 0.253 0.000 0.980 219 Y HN -0.143 nan 8.280 nan 0.000 0.499 220 D N 0.041 120.705 120.400 0.439 0.000 2.117 220 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 220 D C 1.690 178.121 176.300 0.218 0.000 0.982 220 D CA 1.665 55.889 54.000 0.373 0.000 0.828 220 D CB -0.427 40.866 40.800 0.821 0.000 0.967 220 D HN 0.424 nan 8.370 nan 0.000 0.464 221 D N 0.258 120.899 120.400 0.402 0.000 2.178 221 D HA -0.123 4.516 4.640 -0.001 0.000 0.202 221 D C 1.840 178.069 176.300 -0.120 0.000 0.974 221 D CA 0.586 54.763 54.000 0.294 0.000 0.841 221 D CB -0.211 41.071 40.800 0.803 0.000 0.953 221 D HN 0.381 nan 8.370 nan 0.000 0.478 222 E N 0.951 121.145 120.200 -0.009 0.000 2.077 222 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 222 E C 1.708 178.200 176.600 -0.180 0.000 0.989 222 E CA 0.929 57.280 56.400 -0.081 0.000 0.800 222 E CB 0.178 29.831 29.700 -0.078 0.000 0.746 222 E HN 0.128 nan 8.360 nan 0.000 0.452 223 K N 0.107 120.345 120.400 -0.270 0.000 2.097 223 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 223 K C 2.182 178.542 176.600 -0.400 0.000 1.049 223 K CA 1.080 57.180 56.287 -0.311 0.000 0.933 223 K CB -0.056 32.245 32.500 -0.331 0.000 0.717 223 K HN 0.257 nan 8.250 nan 0.000 0.442 224 L N -0.688 120.204 121.223 -0.551 0.000 2.313 224 L HA 0.023 4.363 4.340 -0.001 0.000 0.214 224 L C 1.285 177.531 176.870 -1.039 0.000 1.119 224 L CA 0.703 55.051 54.840 -0.819 0.000 0.809 224 L CB -0.156 41.265 42.059 -1.063 0.000 0.933 224 L HN 0.481 nan 8.230 nan 0.000 0.449 225 G N -0.791 107.451 108.800 -0.930 0.000 2.131 225 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.223 225 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.223 225 G C 0.560 175.001 174.900 -0.765 0.000 0.990 225 G CA 0.112 44.713 45.100 -0.832 0.000 0.671 225 G HN 0.318 nan 8.290 nan 0.000 0.521 226 F N 0.394 120.031 119.950 -0.521 0.000 2.202 226 F HA -0.042 4.484 4.527 -0.001 0.000 0.301 226 F C 2.593 178.010 175.800 -0.638 0.000 1.082 226 F CA 1.570 59.227 58.000 -0.572 0.000 1.313 226 F CB -0.618 37.805 39.000 -0.961 0.000 1.024 226 F HN 0.395 nan 8.300 nan 0.000 0.495 227 F N 1.062 120.591 119.950 -0.702 0.000 2.250 227 F HA -0.140 4.387 4.527 -0.001 0.000 0.301 227 F C 1.809 177.565 175.800 -0.073 0.000 1.077 227 F CA 0.992 58.786 58.000 -0.343 0.000 1.348 227 F CB -1.232 37.604 39.000 -0.273 0.000 1.040 227 F HN -0.169 nan 8.300 nan 0.000 0.509 228 K N 0.685 120.576 120.400 -0.849 0.000 2.209 228 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 228 K C 1.869 178.390 176.600 -0.132 0.000 1.048 228 K CA 1.426 57.422 56.287 -0.484 0.000 0.940 228 K CB -0.151 32.032 32.500 -0.527 0.000 0.729 228 K HN 0.338 nan 8.250 nan 0.000 0.451 229 V N -0.460 119.407 119.914 -0.078 0.000 3.048 229 V HA 0.155 4.275 4.120 -0.001 0.000 0.241 229 V C 0.401 176.535 176.094 0.066 0.000 1.129 229 V CA 0.602 62.885 62.300 -0.028 0.000 1.128 229 V CB 0.908 32.659 31.823 -0.121 0.000 0.849 229 V HN 0.163 nan 8.190 nan 0.000 0.475 230 A N 1.308 124.208 122.820 0.133 0.000 2.815 230 A HA 0.620 4.940 4.320 -0.001 0.000 0.318 230 A C -2.097 175.766 177.584 0.464 0.000 1.186 230 A CA -0.964 51.246 52.037 0.288 0.000 0.754 230 A CB 0.728 19.886 19.000 0.263 0.000 1.151 230 A HN 0.216 nan 8.150 nan 0.000 0.452 231 P HA 0.017 nan 4.420 nan 0.000 0.245 231 P C -0.387 176.996 177.300 0.138 0.000 1.206 231 P CA 0.521 63.785 63.100 0.273 0.000 0.781 231 P CB -0.094 31.609 31.700 0.005 0.000 0.994 232 Y N 0.219 120.785 120.300 0.444 0.000 2.404 232 Y HA 0.272 4.821 4.550 -0.001 0.000 0.344 232 Y C 0.324 176.450 175.900 0.377 0.000 0.995 232 Y CA -0.532 57.777 58.100 0.348 0.000 1.201 232 Y CB 0.204 38.903 38.460 0.399 0.000 1.151 232 Y HN -0.080 nan 8.280 nan 0.000 0.517 233 Y N 4.865 125.136 120.300 -0.048 0.000 2.388 233 Y HA 0.360 4.910 4.550 -0.001 0.000 0.328 233 Y C -1.249 174.478 175.900 -0.288 0.000 0.963 233 Y CA -2.080 55.776 58.100 -0.406 0.000 1.240 233 Y CB -0.133 37.867 38.460 -0.765 0.000 1.118 233 Y HN 0.527 nan 8.280 nan 0.000 0.484 234 Y N 5.134 125.354 120.300 -0.133 0.000 2.334 234 Y HA 0.474 5.023 4.550 -0.001 0.000 0.325 234 Y C -0.552 175.057 175.900 -0.484 0.000 1.308 234 Y CA -0.039 57.758 58.100 -0.505 0.000 1.389 234 Y CB 1.052 38.895 38.460 -1.029 0.000 1.328 234 Y HN 0.513 nan 8.280 nan 0.000 0.532 235 Y N -1.154 118.838 120.300 -0.514 0.000 2.604 235 Y HA 0.625 5.174 4.550 -0.001 0.000 0.331 235 Y C -3.432 172.407 175.900 -0.102 0.000 1.158 235 Y CA -3.108 54.796 58.100 -0.326 0.000 1.056 235 Y CB 0.718 38.979 38.460 -0.332 0.000 1.330 235 Y HN 0.247 nan 8.280 nan 0.000 0.457 236 P HA 0.290 nan 4.420 nan 0.000 0.278 236 P C -0.034 177.164 177.300 -0.170 0.000 1.258 236 P CA -0.212 62.919 63.100 0.052 0.000 0.811 236 P CB 1.439 33.173 31.700 0.057 0.000 1.063 237 G N 2.075 110.563 108.800 -0.520 0.000 2.821 237 G HA2 0.049 4.008 3.960 -0.001 0.000 0.289 237 G HA3 0.049 4.008 3.960 -0.001 0.000 0.289 237 G C 1.136 175.167 174.900 -1.450 0.000 0.771 237 G CA -0.677 43.523 45.100 -1.501 0.000 1.908 237 G HN 0.665 nan 8.290 nan 0.000 0.539 238 W N 1.404 122.060 121.300 -1.074 0.000 2.538 238 W HA -0.080 4.580 4.660 -0.001 0.000 0.254 238 W C 1.088 177.116 176.519 -0.818 0.000 1.249 238 W CA 0.251 57.093 57.345 -0.838 0.000 1.253 238 W CB -0.820 28.163 29.460 -0.795 0.000 1.130 238 W HN 0.748 nan 8.180 nan 0.000 0.618 239 W N 1.938 122.784 121.300 -0.758 0.000 2.467 239 W HA 0.157 4.816 4.660 -0.001 0.000 0.275 239 W C 0.125 176.457 176.519 -0.312 0.000 1.239 239 W CA 0.912 57.907 57.345 -0.585 0.000 1.266 239 W CB -0.937 28.040 29.460 -0.805 0.000 1.112 239 W HN -0.123 nan 8.180 nan 0.000 0.576 240 E N 0.059 120.106 120.200 -0.256 0.000 2.908 240 E HA 0.214 4.563 4.350 -0.001 0.000 0.291 240 E C 1.011 177.542 176.600 -0.116 0.000 1.154 240 E CA -0.125 56.228 56.400 -0.079 0.000 0.784 240 E CB 1.066 30.790 29.700 0.040 0.000 1.500 240 E HN 0.171 nan 8.360 nan 0.000 0.382 241 G N 1.284 110.051 108.800 -0.055 0.000 2.484 241 G HA2 0.048 4.007 3.960 -0.001 0.000 0.218 241 G HA3 0.048 4.007 3.960 -0.001 0.000 0.218 241 G C 0.818 175.738 174.900 0.033 0.000 1.130 241 G CA 0.578 45.677 45.100 -0.002 0.000 0.784 241 G HN 0.464 nan 8.290 nan 0.000 0.543 242 G N 0.372 109.196 108.800 0.041 0.000 4.377 242 G HA2 0.451 4.410 3.960 -0.001 0.000 0.251 242 G HA3 0.451 4.410 3.960 -0.001 0.000 0.251 242 G C -3.197 171.743 174.900 0.066 0.000 2.912 242 G CA -0.606 44.524 45.100 0.050 0.000 0.606 242 G HN 0.084 nan 8.290 nan 0.000 0.282 243 P HA 0.317 nan 4.420 nan 0.000 0.281 243 P C 0.125 177.461 177.300 0.060 0.000 1.252 243 P CA 0.298 63.457 63.100 0.099 0.000 0.778 243 P CB 1.589 33.380 31.700 0.152 0.000 0.895 244 T N 2.502 117.104 114.554 0.079 0.000 2.869 244 T HA 0.230 4.579 4.350 -0.001 0.000 0.295 244 T C 0.260 174.900 174.700 -0.099 0.000 0.987 244 T CA -0.186 61.912 62.100 -0.003 0.000 1.109 244 T CB 0.432 69.305 68.868 0.009 0.000 0.932 244 T HN 0.101 nan 8.240 nan 0.000 0.518 245 V N 4.768 124.588 119.914 -0.157 0.000 2.294 245 V HA 0.228 4.347 4.120 -0.001 0.000 0.272 245 V C -0.040 175.924 176.094 -0.217 0.000 1.027 245 V CA -0.789 61.392 62.300 -0.197 0.000 0.823 245 V CB -0.260 31.395 31.823 -0.279 0.000 1.030 245 V HN 0.844 nan 8.190 nan 0.000 0.457 246 H N 3.763 122.786 119.070 -0.078 0.000 2.652 246 H HA 0.429 4.985 4.556 -0.001 0.000 0.349 246 H C -0.421 174.886 175.328 -0.036 0.000 1.099 246 H CA 0.112 56.163 56.048 0.005 0.000 1.417 246 H CB 0.610 30.441 29.762 0.115 0.000 1.457 246 H HN 0.490 nan 8.280 nan 0.000 0.568 247 F N 2.785 122.934 119.950 0.331 0.000 2.438 247 F HA 0.221 4.748 4.527 -0.001 0.000 0.356 247 F C 0.221 175.915 175.800 -0.177 0.000 1.099 247 F CA -0.075 57.959 58.000 0.058 0.000 1.185 247 F CB 0.412 39.439 39.000 0.046 0.000 1.115 247 F HN 0.267 nan 8.300 nan 0.000 0.526 248 M N 4.833 124.312 119.600 -0.201 0.000 2.243 248 M HA 0.435 4.914 4.480 -0.001 0.000 0.324 248 M C -1.395 174.639 176.300 -0.444 0.000 1.031 248 M CA -0.422 54.733 55.300 -0.242 0.000 0.949 248 M CB 1.550 34.078 32.600 -0.120 0.000 1.615 248 M HN 0.313 nan 8.290 nan 0.000 0.430 249 F N 1.423 121.395 119.950 0.037 0.000 2.469 249 F HA 0.367 4.894 4.527 -0.001 0.000 0.332 249 F C 0.745 176.500 175.800 -0.075 0.000 1.103 249 F CA -0.955 57.045 58.000 -0.001 0.000 0.979 249 F CB 0.933 40.013 39.000 0.132 0.000 1.137 249 F HN 0.537 nan 8.300 nan 0.000 0.463 250 N N 3.115 121.827 118.700 0.020 0.000 2.412 250 N HA -0.071 4.668 4.740 -0.001 0.000 0.258 250 N C 1.018 176.568 175.510 0.066 0.000 1.236 250 N CA 0.259 53.299 53.050 -0.018 0.000 0.882 250 N CB 0.823 39.252 38.487 -0.096 0.000 1.066 250 N HN 0.813 nan 8.380 nan 0.000 0.465 251 K N 2.382 122.813 120.400 0.053 0.000 2.063 251 K HA -0.125 4.194 4.320 -0.001 0.000 0.208 251 K C 1.728 178.413 176.600 0.142 0.000 1.048 251 K CA 1.480 57.830 56.287 0.105 0.000 0.928 251 K CB 0.023 32.545 32.500 0.037 0.000 0.713 251 K HN 0.508 nan 8.250 nan 0.000 0.442 252 S N 0.318 116.063 115.700 0.075 0.000 2.368 252 S HA -0.144 4.325 4.470 -0.001 0.000 0.225 252 S C 1.977 176.637 174.600 0.100 0.000 1.030 252 S CA 1.177 59.419 58.200 0.070 0.000 0.999 252 S CB -0.280 62.940 63.200 0.033 0.000 0.844 252 S HN 0.533 nan 8.310 nan 0.000 0.459 253 A N 0.453 123.321 122.820 0.079 0.000 1.877 253 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 253 A C 1.966 179.751 177.584 0.335 0.000 1.186 253 A CA 1.633 53.742 52.037 0.119 0.000 0.620 253 A CB -0.986 17.871 19.000 -0.238 0.000 0.822 253 A HN 0.590 nan 8.150 nan 0.000 0.443 254 Y N 0.856 121.270 120.300 0.189 0.000 2.145 254 Y HA -0.183 4.367 4.550 -0.001 0.000 0.286 254 Y C 2.178 178.194 175.900 0.193 0.000 1.145 254 Y CA 2.261 60.523 58.100 0.269 0.000 1.148 254 Y CB -0.270 38.327 38.460 0.228 0.000 0.981 254 Y HN 0.458 nan 8.280 nan 0.000 0.507 255 E N -0.785 119.499 120.200 0.140 0.000 2.338 255 E HA -0.092 4.258 4.350 -0.001 0.000 0.197 255 E C 2.188 178.773 176.600 -0.026 0.000 1.007 255 E CA 0.607 57.015 56.400 0.014 0.000 0.849 255 E CB -0.303 29.457 29.700 0.099 0.000 0.774 255 E HN 0.644 nan 8.360 nan 0.000 0.506 256 G N 0.895 109.713 108.800 0.029 0.000 2.572 256 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.216 256 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.216 256 G C 0.748 175.625 174.900 -0.038 0.000 1.133 256 G CA -0.108 45.003 45.100 0.018 0.000 0.791 256 G HN 0.019 nan 8.290 nan 0.000 0.538 257 L N 1.822 123.002 121.223 -0.071 0.000 2.467 257 L HA 0.232 4.571 4.340 -0.001 0.000 0.270 257 L C 1.354 178.112 176.870 -0.185 0.000 1.205 257 L CA -0.564 54.181 54.840 -0.158 0.000 0.828 257 L CB 0.517 42.472 42.059 -0.173 0.000 1.101 257 L HN 0.123 nan 8.230 nan 0.000 0.479 258 T N -1.070 113.347 114.554 -0.228 0.000 2.903 258 T HA 0.079 4.428 4.350 -0.001 0.000 0.314 258 T C -1.834 172.786 174.700 -0.133 0.000 1.078 258 T CA -1.327 60.655 62.100 -0.197 0.000 1.114 258 T CB 0.704 69.408 68.868 -0.274 0.000 0.987 258 T HN 0.398 nan 8.240 nan 0.000 0.548 259 P HA -0.090 nan 4.420 nan 0.000 0.217 259 P C 1.631 178.917 177.300 -0.023 0.000 1.148 259 P CA 1.078 64.140 63.100 -0.063 0.000 0.828 259 P CB -0.216 31.458 31.700 -0.043 0.000 0.783 260 T N -1.638 112.908 114.554 -0.014 0.000 2.708 260 T HA -0.182 4.168 4.350 -0.001 0.000 0.266 260 T C 1.483 176.288 174.700 0.175 0.000 1.037 260 T CA 1.346 63.479 62.100 0.056 0.000 1.146 260 T CB -0.935 67.955 68.868 0.037 0.000 0.865 260 T HN 0.031 nan 8.240 nan 0.000 0.435 261 Y N 1.922 122.166 120.300 -0.094 0.000 2.314 261 Y HA 0.004 4.554 4.550 -0.001 0.000 0.293 261 Y C 2.625 178.503 175.900 -0.036 0.000 1.129 261 Y CA 0.092 58.151 58.100 -0.068 0.000 1.201 261 Y CB -0.752 37.559 38.460 -0.248 0.000 0.999 261 Y HN 0.361 nan 8.280 nan 0.000 0.541 262 Q N -1.243 118.576 119.800 0.031 0.000 2.084 262 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 262 Q C 2.575 178.583 176.000 0.012 0.000 0.978 262 Q CA 1.832 57.606 55.803 -0.048 0.000 0.844 262 Q CB -0.364 28.246 28.738 -0.214 0.000 0.898 262 Q HN 0.306 nan 8.270 nan 0.000 0.426 263 S N 0.623 116.330 115.700 0.011 0.000 2.368 263 S HA -0.138 4.331 4.470 -0.001 0.000 0.224 263 S C 1.886 176.467 174.600 -0.031 0.000 1.029 263 S CA 0.843 59.039 58.200 -0.006 0.000 0.988 263 S CB -0.205 63.000 63.200 0.009 0.000 0.838 263 S HN 0.325 nan 8.310 nan 0.000 0.462 264 L N 1.530 122.745 121.223 -0.014 0.000 2.042 264 L HA -0.004 4.336 4.340 -0.001 0.000 0.210 264 L C 2.161 178.959 176.870 -0.121 0.000 1.076 264 L CA 1.815 56.617 54.840 -0.064 0.000 0.749 264 L CB -0.937 41.074 42.059 -0.081 0.000 0.893 264 L HN 0.451 nan 8.230 nan 0.000 0.432 265 L N -0.266 120.896 121.223 -0.101 0.000 2.012 265 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 265 L C 2.699 179.440 176.870 -0.214 0.000 1.073 265 L CA 1.774 56.507 54.840 -0.178 0.000 0.748 265 L CB -0.632 41.371 42.059 -0.092 0.000 0.891 265 L HN 0.269 nan 8.230 nan 0.000 0.431 266 R N -1.411 118.927 120.500 -0.270 0.000 2.081 266 R HA -0.126 4.214 4.340 -0.001 0.000 0.235 266 R C 2.080 178.313 176.300 -0.112 0.000 1.131 266 R CA 1.831 57.698 56.100 -0.388 0.000 0.960 266 R CB -0.875 29.158 30.300 -0.445 0.000 0.856 266 R HN 0.410 nan 8.270 nan 0.000 0.436 267 T N 0.969 115.485 114.554 -0.064 0.000 2.708 267 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 267 T C 1.953 176.649 174.700 -0.007 0.000 1.037 267 T CA 1.493 63.588 62.100 -0.007 0.000 1.146 267 T CB -0.216 68.628 68.868 -0.040 0.000 0.865 267 T HN 0.388 nan 8.240 nan 0.000 0.435 268 A N 0.475 123.252 122.820 -0.071 0.000 1.930 268 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 268 A C 2.690 180.267 177.584 -0.011 0.000 1.175 268 A CA 1.366 53.352 52.037 -0.086 0.000 0.627 268 A CB -1.261 17.623 19.000 -0.193 0.000 0.815 268 A HN 0.630 nan 8.150 nan 0.000 0.443 269 C N -1.668 117.647 119.300 0.026 0.000 2.425 269 C HA -0.105 4.354 4.460 -0.001 0.000 0.277 269 C C 2.544 177.723 174.990 0.315 0.000 1.280 269 C CA 1.183 60.328 59.018 0.212 0.000 1.744 269 C CB -1.683 26.259 27.740 0.338 0.000 1.989 269 C HN 0.796 nan 8.230 nan 0.000 0.491 270 H N 0.357 119.509 119.070 0.137 0.000 2.353 270 H HA -0.100 4.456 4.556 -0.001 0.000 0.300 270 H C 2.282 177.638 175.328 0.046 0.000 1.090 270 H CA 1.313 57.425 56.048 0.107 0.000 1.327 270 H CB 0.053 29.799 29.762 -0.028 0.000 1.383 270 H HN 0.448 nan 8.280 nan 0.000 0.508 271 A N 0.702 123.605 122.820 0.138 0.000 1.898 271 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 271 A C 2.509 180.149 177.584 0.093 0.000 1.181 271 A CA 1.272 53.334 52.037 0.043 0.000 0.620 271 A CB -0.968 18.022 19.000 -0.018 0.000 0.819 271 A HN 0.568 nan 8.150 nan 0.000 0.442 272 A N 0.018 122.919 122.820 0.134 0.000 1.930 272 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 272 A C 1.800 179.517 177.584 0.220 0.000 1.175 272 A CA 2.106 54.245 52.037 0.170 0.000 0.627 272 A CB -0.664 18.475 19.000 0.232 0.000 0.815 272 A HN 0.561 nan 8.150 nan 0.000 0.443 273 D N 0.040 120.605 120.400 0.276 0.000 2.092 273 D HA -0.094 4.545 4.640 -0.001 0.000 0.193 273 D C 2.033 178.462 176.300 0.215 0.000 0.994 273 D CA 1.943 56.101 54.000 0.263 0.000 0.828 273 D CB -0.247 40.752 40.800 0.332 0.000 0.963 273 D HN 0.325 nan 8.370 nan 0.000 0.450 274 A N 0.385 123.322 122.820 0.194 0.000 1.902 274 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 274 A C 2.175 179.828 177.584 0.115 0.000 1.181 274 A CA 1.741 53.864 52.037 0.144 0.000 0.623 274 A CB -1.049 18.005 19.000 0.090 0.000 0.818 274 A HN 0.452 nan 8.150 nan 0.000 0.443 275 N N -0.642 118.114 118.700 0.094 0.000 2.104 275 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 275 N C 1.897 177.448 175.510 0.068 0.000 1.024 275 N CA 1.858 54.944 53.050 0.060 0.000 0.853 275 N CB -0.227 38.283 38.487 0.040 0.000 1.008 275 N HN 0.615 nan 8.380 nan 0.000 0.424 276 M N 0.416 120.077 119.600 0.101 0.000 2.132 276 M HA -0.165 4.315 4.480 -0.001 0.000 0.263 276 M C 2.192 178.596 176.300 0.173 0.000 1.065 276 M CA 1.118 56.475 55.300 0.095 0.000 1.122 276 M CB -0.083 32.603 32.600 0.143 0.000 1.365 276 M HN 0.184 nan 8.290 nan 0.000 0.411 277 L N 0.936 122.289 121.223 0.216 0.000 2.046 277 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 277 L C 2.137 179.137 176.870 0.217 0.000 1.077 277 L CA 1.982 56.975 54.840 0.254 0.000 0.747 277 L CB -0.730 41.446 42.059 0.195 0.000 0.896 277 L HN 0.404 nan 8.230 nan 0.000 0.432 278 Q N -1.132 118.758 119.800 0.150 0.000 2.124 278 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 278 Q C 2.152 178.232 176.000 0.132 0.000 0.977 278 Q CA 1.650 57.530 55.803 0.128 0.000 0.850 278 Q CB -0.330 28.455 28.738 0.077 0.000 0.901 278 Q HN 0.474 nan 8.270 nan 0.000 0.429 279 L N -0.713 120.552 121.223 0.070 0.000 2.056 279 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 279 L C 1.724 178.596 176.870 0.004 0.000 1.078 279 L CA 1.727 56.569 54.840 0.003 0.000 0.749 279 L CB -0.522 41.465 42.059 -0.119 0.000 0.901 279 L HN 0.145 nan 8.230 nan 0.000 0.433 280 Y N 0.367 120.699 120.300 0.055 0.000 2.128 280 Y HA -0.266 4.284 4.550 -0.001 0.000 0.284 280 Y C 2.497 178.440 175.900 0.071 0.000 1.154 280 Y CA 1.849 59.984 58.100 0.058 0.000 1.149 280 Y CB -0.711 37.800 38.460 0.084 0.000 0.976 280 Y HN 0.288 nan 8.280 nan 0.000 0.505 281 D N -1.276 119.283 120.400 0.265 0.000 2.178 281 D HA -0.234 4.406 4.640 -0.001 0.000 0.201 281 D C 2.018 178.430 176.300 0.185 0.000 0.980 281 D CA 0.962 55.079 54.000 0.195 0.000 0.842 281 D CB -0.623 40.285 40.800 0.181 0.000 0.948 281 D HN 0.506 nan 8.370 nan 0.000 0.472 282 W N 1.657 122.971 121.300 0.022 0.000 2.409 282 W HA -0.076 4.583 4.660 -0.001 0.000 0.299 282 W C 1.523 178.029 176.519 -0.020 0.000 1.203 282 W CA 0.756 58.096 57.345 -0.008 0.000 1.298 282 W CB 0.177 29.616 29.460 -0.035 0.000 1.127 282 W HN -0.085 nan 8.180 nan 0.000 0.528 283 K N -0.041 120.329 120.400 -0.050 0.000 2.211 283 K HA -0.073 4.246 4.320 -0.001 0.000 0.201 283 K C 1.520 178.110 176.600 -0.016 0.000 1.052 283 K CA 0.560 56.747 56.287 -0.166 0.000 0.973 283 K CB -0.373 31.842 32.500 -0.476 0.000 0.766 283 K HN 0.032 nan 8.250 nan 0.000 0.466 284 N N 1.184 119.933 118.700 0.082 0.000 2.104 284 N HA -0.097 4.642 4.740 -0.001 0.000 0.190 284 N C -1.221 174.318 175.510 0.048 0.000 1.024 284 N CA 1.239 54.378 53.050 0.149 0.000 0.853 284 N CB -1.288 37.301 38.487 0.171 0.000 1.008 284 N HN 0.081 nan 8.380 nan 0.000 0.424 285 P HA -0.026 nan 4.420 nan 0.000 0.216 285 P C 1.293 178.538 177.300 -0.092 0.000 1.150 285 P CA 1.354 64.402 63.100 -0.087 0.000 0.837 285 P CB -0.039 31.570 31.700 -0.152 0.000 0.786 286 T N -0.781 113.700 114.554 -0.122 0.000 2.812 286 T HA -0.055 4.295 4.350 -0.001 0.000 0.264 286 T C 1.901 176.600 174.700 -0.003 0.000 1.042 286 T CA 1.508 63.556 62.100 -0.087 0.000 1.140 286 T CB -0.845 67.949 68.868 -0.124 0.000 0.870 286 T HN 0.026 nan 8.240 nan 0.000 0.445 287 A N 0.952 123.815 122.820 0.071 0.000 1.930 287 A HA 0.014 4.334 4.320 -0.001 0.000 0.217 287 A C 2.215 179.852 177.584 0.089 0.000 1.175 287 A CA 0.979 53.086 52.037 0.116 0.000 0.627 287 A CB -0.662 18.485 19.000 0.245 0.000 0.815 287 A HN 0.429 nan 8.150 nan 0.000 0.443 288 I N -0.239 120.383 120.570 0.088 0.000 2.315 288 I HA -0.186 3.983 4.170 -0.001 0.000 0.248 288 I C 2.132 178.264 176.117 0.024 0.000 1.117 288 I CA 1.646 62.996 61.300 0.083 0.000 1.404 288 I CB -0.193 37.832 38.000 0.041 0.000 1.071 288 I HN 0.232 nan 8.210 nan 0.000 0.419 289 K N -0.546 119.849 120.400 -0.010 0.000 2.097 289 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 289 K C 2.361 178.938 176.600 -0.038 0.000 1.050 289 K CA 1.494 57.762 56.287 -0.030 0.000 0.938 289 K CB -0.336 32.138 32.500 -0.043 0.000 0.718 289 K HN 0.318 nan 8.250 nan 0.000 0.442 290 S N 1.106 116.781 115.700 -0.040 0.000 2.368 290 S HA -0.081 4.389 4.470 -0.001 0.000 0.225 290 S C 1.929 176.447 174.600 -0.137 0.000 1.030 290 S CA 0.897 59.052 58.200 -0.075 0.000 0.999 290 S CB -0.165 62.996 63.200 -0.065 0.000 0.844 290 S HN 0.190 nan 8.310 nan 0.000 0.459 291 L N 0.922 122.076 121.223 -0.115 0.000 2.017 291 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 291 L C 2.521 179.324 176.870 -0.113 0.000 1.073 291 L CA 1.102 55.837 54.840 -0.176 0.000 0.745 291 L CB -0.574 41.500 42.059 0.025 0.000 0.894 291 L HN 0.229 nan 8.230 nan 0.000 0.432 292 V N 0.015 119.908 119.914 -0.035 0.000 2.343 292 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 292 V C 2.707 178.773 176.094 -0.047 0.000 1.051 292 V CA 1.794 64.080 62.300 -0.023 0.000 1.036 292 V CB -0.879 30.935 31.823 -0.014 0.000 0.654 292 V HN 0.498 nan 8.190 nan 0.000 0.451 293 A N -0.988 121.794 122.820 -0.063 0.000 1.972 293 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 293 A C 2.070 179.611 177.584 -0.072 0.000 1.169 293 A CA 1.542 53.543 52.037 -0.059 0.000 0.635 293 A CB -0.398 18.568 19.000 -0.057 0.000 0.810 293 A HN 0.636 nan 8.150 nan 0.000 0.446 294 Q N -1.744 117.975 119.800 -0.135 0.000 2.403 294 Q HA 0.278 4.617 4.340 -0.001 0.000 0.203 294 Q C 0.972 176.932 176.000 -0.068 0.000 0.932 294 Q CA 0.369 56.079 55.803 -0.155 0.000 0.945 294 Q CB 0.204 28.698 28.738 -0.408 0.000 1.045 294 Q HN 0.854 nan 8.270 nan 0.000 0.511 295 G N 0.356 109.131 108.800 -0.041 0.000 2.168 295 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.197 295 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.197 295 G C 0.214 175.127 174.900 0.021 0.000 0.997 295 G CA -0.117 44.989 45.100 0.010 0.000 0.658 295 G HN 0.269 nan 8.290 nan 0.000 0.513 296 T N 2.306 116.879 114.554 0.032 0.000 2.928 296 T HA 0.412 4.762 4.350 -0.001 0.000 0.305 296 T C 0.130 174.849 174.700 0.032 0.000 1.035 296 T CA 0.438 62.605 62.100 0.112 0.000 1.145 296 T CB 1.115 70.107 68.868 0.205 0.000 0.963 296 T HN 0.208 nan 8.240 nan 0.000 0.545 297 Q N 3.280 123.060 119.800 -0.033 0.000 2.431 297 Q HA 0.350 4.689 4.340 -0.001 0.000 0.249 297 Q C -0.366 175.632 176.000 -0.004 0.000 1.025 297 Q CA -0.235 55.528 55.803 -0.067 0.000 0.835 297 Q CB 1.042 29.616 28.738 -0.273 0.000 1.207 297 Q HN 0.609 nan 8.270 nan 0.000 0.490 298 L N 3.637 124.866 121.223 0.009 0.000 2.360 298 L HA 0.285 4.625 4.340 -0.001 0.000 0.276 298 L C 0.325 177.157 176.870 -0.065 0.000 1.121 298 L CA 0.135 54.976 54.840 0.002 0.000 0.845 298 L CB 0.353 42.427 42.059 0.024 0.000 1.143 298 L HN 0.197 nan 8.230 nan 0.000 0.452 299 R N 4.309 124.608 120.500 -0.335 0.000 2.574 299 R HA 0.440 4.780 4.340 -0.001 0.000 0.288 299 R C -2.716 172.961 176.300 -1.038 0.000 1.004 299 R CA -2.056 53.650 56.100 -0.658 0.000 0.895 299 R CB 2.024 31.669 30.300 -1.091 0.000 1.191 299 R HN 0.248 nan 8.270 nan 0.000 0.444 300 P HA 0.202 nan 4.420 nan 0.000 0.279 300 P C -0.399 176.682 177.300 -0.365 0.000 1.239 300 P CA -0.429 62.017 63.100 -1.090 0.000 0.789 300 P CB 0.410 31.735 31.700 -0.625 0.000 0.933 301 F N 1.105 120.974 119.950 -0.135 0.000 2.572 301 F HA 0.028 4.554 4.527 -0.001 0.000 0.370 301 F C 1.767 177.541 175.800 -0.044 0.000 1.103 301 F CA 0.443 58.457 58.000 0.023 0.000 1.286 301 F CB -0.187 38.849 39.000 0.059 0.000 1.105 301 F HN 0.274 nan 8.300 nan 0.000 0.583 302 S N 3.867 119.680 115.700 0.189 0.000 2.573 302 S HA 0.137 4.606 4.470 -0.001 0.000 0.277 302 S C -1.857 172.761 174.600 0.031 0.000 1.346 302 S CA -1.041 57.198 58.200 0.065 0.000 1.034 302 S CB 0.870 64.090 63.200 0.033 0.000 0.879 302 S HN 0.400 nan 8.310 nan 0.000 0.528 303 P HA -0.102 nan 4.420 nan 0.000 0.217 303 P C 0.952 178.211 177.300 -0.068 0.000 1.148 303 P CA 1.260 64.337 63.100 -0.037 0.000 0.828 303 P CB 0.019 31.693 31.700 -0.043 0.000 0.783 304 E N -0.855 119.309 120.200 -0.061 0.000 2.072 304 E HA -0.085 4.264 4.350 -0.001 0.000 0.190 304 E C 2.015 178.549 176.600 -0.110 0.000 0.982 304 E CA 0.794 57.145 56.400 -0.081 0.000 0.803 304 E CB -0.910 28.752 29.700 -0.064 0.000 0.755 304 E HN 0.238 nan 8.360 nan 0.000 0.453 305 I N 0.432 120.941 120.570 -0.102 0.000 2.179 305 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 305 I C 2.066 178.025 176.117 -0.264 0.000 1.088 305 I CA 0.984 62.181 61.300 -0.171 0.000 1.357 305 I CB -0.186 37.723 38.000 -0.152 0.000 1.051 305 I HN 0.108 nan 8.210 nan 0.000 0.409 306 L N -0.213 120.891 121.223 -0.199 0.000 2.046 306 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 306 L C 2.730 179.453 176.870 -0.245 0.000 1.077 306 L CA 1.168 55.875 54.840 -0.222 0.000 0.747 306 L CB -0.671 41.351 42.059 -0.061 0.000 0.896 306 L HN 0.324 nan 8.230 nan 0.000 0.432 307 Q N -0.170 119.504 119.800 -0.209 0.000 2.079 307 Q HA -0.145 4.195 4.340 -0.001 0.000 0.200 307 Q C 2.419 178.305 176.000 -0.191 0.000 0.974 307 Q CA 1.757 57.434 55.803 -0.209 0.000 0.840 307 Q CB -0.363 28.271 28.738 -0.173 0.000 0.898 307 Q HN 0.523 nan 8.270 nan 0.000 0.430 308 A N 0.151 122.849 122.820 -0.203 0.000 1.902 308 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 308 A C 2.548 179.965 177.584 -0.278 0.000 1.181 308 A CA 1.471 53.386 52.037 -0.203 0.000 0.623 308 A CB -0.893 18.001 19.000 -0.176 0.000 0.818 308 A HN 0.466 nan 8.150 nan 0.000 0.443 309 C N -2.096 116.960 119.300 -0.407 0.000 2.440 309 C HA -0.048 4.411 4.460 -0.001 0.000 0.278 309 C C 2.402 177.108 174.990 -0.474 0.000 1.295 309 C CA 0.861 59.515 59.018 -0.606 0.000 1.738 309 C CB -1.671 25.248 27.740 -1.368 0.000 1.987 309 C HN 0.684 nan 8.230 nan 0.000 0.492 310 F N 1.966 121.471 119.950 -0.741 0.000 2.102 310 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 310 F C 2.383 177.840 175.800 -0.571 0.000 1.105 310 F CA 1.945 59.300 58.000 -1.076 0.000 1.239 310 F CB -0.386 37.925 39.000 -1.147 0.000 0.991 310 F HN 0.294 nan 8.300 nan 0.000 0.474 311 E N 0.105 120.153 120.200 -0.254 0.000 2.110 311 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 311 E C 2.337 178.756 176.600 -0.301 0.000 0.988 311 E CA 0.916 57.179 56.400 -0.228 0.000 0.804 311 E CB -0.380 29.249 29.700 -0.118 0.000 0.745 311 E HN 0.514 nan 8.360 nan 0.000 0.458 312 A N 1.483 124.121 122.820 -0.304 0.000 1.898 312 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 312 A C 2.390 179.740 177.584 -0.390 0.000 1.181 312 A CA 1.595 53.459 52.037 -0.288 0.000 0.620 312 A CB -0.595 18.260 19.000 -0.242 0.000 0.819 312 A HN 0.291 nan 8.150 nan 0.000 0.442 313 A N 0.361 122.890 122.820 -0.485 0.000 1.902 313 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 313 A C 1.944 178.946 177.584 -0.970 0.000 1.181 313 A CA 2.102 53.692 52.037 -0.744 0.000 0.623 313 A CB -0.842 17.861 19.000 -0.494 0.000 0.818 313 A HN 0.675 nan 8.150 nan 0.000 0.443 314 N N -0.324 117.957 118.700 -0.699 0.000 2.104 314 N HA -0.224 4.516 4.740 -0.001 0.000 0.190 314 N C 1.734 177.099 175.510 -0.241 0.000 1.024 314 N CA 1.987 54.782 53.050 -0.425 0.000 0.853 314 N CB -0.245 38.000 38.487 -0.404 0.000 1.008 314 N HN 0.641 nan 8.380 nan 0.000 0.424 315 E N -0.675 119.371 120.200 -0.257 0.000 2.051 315 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 315 E C 1.838 178.350 176.600 -0.147 0.000 0.991 315 E CA 1.254 57.558 56.400 -0.160 0.000 0.799 315 E CB -0.006 29.595 29.700 -0.164 0.000 0.748 315 E HN 0.194 nan 8.360 nan 0.000 0.449 316 V N 0.566 120.326 119.914 -0.256 0.000 2.332 316 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 316 V C 2.054 178.137 176.094 -0.018 0.000 1.055 316 V CA 1.780 63.957 62.300 -0.206 0.000 1.038 316 V CB -0.636 30.957 31.823 -0.382 0.000 0.651 316 V HN 0.365 nan 8.190 nan 0.000 0.450 317 Y N 0.546 120.830 120.300 -0.028 0.000 2.242 317 Y HA -0.015 4.534 4.550 -0.001 0.000 0.291 317 Y C 2.540 178.506 175.900 0.110 0.000 1.137 317 Y CA 0.485 58.615 58.100 0.050 0.000 1.181 317 Y CB -1.541 36.980 38.460 0.102 0.000 0.989 317 Y HN 0.200 nan 8.280 nan 0.000 0.527 318 A N 0.378 123.336 122.820 0.229 0.000 1.908 318 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 318 A C 2.135 179.784 177.584 0.108 0.000 1.181 318 A CA 1.932 54.069 52.037 0.167 0.000 0.627 318 A CB -0.693 18.364 19.000 0.095 0.000 0.818 318 A HN 0.522 nan 8.150 nan 0.000 0.445 319 E N -1.438 118.796 120.200 0.056 0.000 2.077 319 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 319 E C 1.973 178.579 176.600 0.011 0.000 0.989 319 E CA 1.487 57.903 56.400 0.027 0.000 0.800 319 E CB -0.251 29.450 29.700 0.002 0.000 0.746 319 E HN 0.560 nan 8.360 nan 0.000 0.452 320 M N 1.260 120.837 119.600 -0.039 0.000 2.159 320 M HA -0.148 4.331 4.480 -0.001 0.000 0.263 320 M C 1.618 177.867 176.300 -0.086 0.000 1.063 320 M CA 1.609 56.780 55.300 -0.215 0.000 1.110 320 M CB 0.029 32.202 32.600 -0.711 0.000 1.374 320 M HN -0.005 nan 8.290 nan 0.000 0.411 321 E N -0.711 119.557 120.200 0.115 0.000 2.110 321 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 321 E C 1.891 178.582 176.600 0.152 0.000 0.988 321 E CA 1.162 57.711 56.400 0.247 0.000 0.804 321 E CB -0.230 29.656 29.700 0.310 0.000 0.745 321 E HN 0.634 nan 8.360 nan 0.000 0.458 322 A N 1.166 124.048 122.820 0.103 0.000 1.968 322 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 322 A C 2.250 179.872 177.584 0.064 0.000 1.169 322 A CA 1.584 53.669 52.037 0.079 0.000 0.638 322 A CB -0.160 18.878 19.000 0.063 0.000 0.812 322 A HN 0.292 nan 8.150 nan 0.000 0.446 323 S N -1.449 114.280 115.700 0.050 0.000 2.503 323 S HA 0.106 4.576 4.470 -0.001 0.000 0.215 323 S C 0.483 175.116 174.600 0.055 0.000 1.003 323 S CA 0.205 58.431 58.200 0.043 0.000 0.910 323 S CB -0.035 63.182 63.200 0.028 0.000 0.790 323 S HN 0.379 nan 8.310 nan 0.000 0.514 324 N N 1.649 120.391 118.700 0.069 0.000 2.664 324 N HA 0.414 5.153 4.740 -0.001 0.000 0.257 324 N C -2.734 172.870 175.510 0.157 0.000 1.108 324 N CA -1.972 51.138 53.050 0.101 0.000 0.822 324 N CB 1.801 40.325 38.487 0.062 0.000 1.199 324 N HN -0.101 nan 8.380 nan 0.000 0.529 325 P HA -0.073 nan 4.420 nan 0.000 0.216 325 P C 1.005 178.391 177.300 0.143 0.000 1.150 325 P CA 1.157 64.337 63.100 0.132 0.000 0.837 325 P CB 0.392 32.154 31.700 0.104 0.000 0.786 326 A N -1.329 121.580 122.820 0.148 0.000 1.898 326 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 326 A C 2.104 179.720 177.584 0.054 0.000 1.181 326 A CA 1.265 53.373 52.037 0.119 0.000 0.620 326 A CB -1.774 17.331 19.000 0.176 0.000 0.819 326 A HN 0.146 nan 8.150 nan 0.000 0.442 327 F N 0.735 120.648 119.950 -0.062 0.000 2.102 327 F HA -0.149 4.377 4.527 -0.001 0.000 0.298 327 F C 2.234 178.056 175.800 0.036 0.000 1.105 327 F CA 2.254 60.207 58.000 -0.079 0.000 1.239 327 F CB -0.174 38.770 39.000 -0.092 0.000 0.991 327 F HN 0.219 nan 8.300 nan 0.000 0.474 328 K N 0.615 121.215 120.400 0.334 0.000 2.063 328 K HA -0.295 4.025 4.320 -0.001 0.000 0.208 328 K C 2.325 179.001 176.600 0.127 0.000 1.048 328 K CA 1.963 58.407 56.287 0.261 0.000 0.928 328 K CB -0.310 32.323 32.500 0.223 0.000 0.713 328 K HN 0.275 nan 8.250 nan 0.000 0.442 329 K N 0.533 120.991 120.400 0.096 0.000 2.032 329 K HA -0.126 4.193 4.320 -0.001 0.000 0.209 329 K C 2.007 178.647 176.600 0.067 0.000 1.048 329 K CA 1.771 58.105 56.287 0.078 0.000 0.927 329 K CB -0.062 32.489 32.500 0.085 0.000 0.712 329 K HN 0.200 nan 8.250 nan 0.000 0.441 330 I N -0.517 120.066 120.570 0.021 0.000 2.333 330 I HA -0.214 3.955 4.170 -0.001 0.000 0.246 330 I C 2.307 178.403 176.117 -0.035 0.000 1.106 330 I CA 0.728 62.054 61.300 0.043 0.000 1.411 330 I CB -0.364 37.636 38.000 -0.000 0.000 1.082 330 I HN 0.448 nan 8.210 nan 0.000 0.420 331 W N 2.591 123.650 121.300 -0.403 0.000 2.363 331 W HA -0.220 4.439 4.660 -0.001 0.000 0.296 331 W C 1.767 178.158 176.519 -0.213 0.000 1.212 331 W CA 1.194 58.274 57.345 -0.442 0.000 1.260 331 W CB 0.013 29.098 29.460 -0.624 0.000 1.131 331 W HN 0.176 nan 8.180 nan 0.000 0.530 332 D N -0.304 120.013 120.400 -0.140 0.000 2.178 332 D HA -0.175 4.464 4.640 -0.001 0.000 0.201 332 D C 2.293 178.497 176.300 -0.159 0.000 0.980 332 D CA 1.613 55.502 54.000 -0.185 0.000 0.842 332 D CB -0.572 40.206 40.800 -0.037 0.000 0.948 332 D HN 0.053 nan 8.370 nan 0.000 0.472 333 S N -0.304 115.369 115.700 -0.046 0.000 2.355 333 S HA -0.070 4.400 4.470 -0.001 0.000 0.222 333 S C 2.096 176.669 174.600 -0.046 0.000 1.031 333 S CA 0.553 58.814 58.200 0.102 0.000 0.993 333 S CB -0.199 63.218 63.200 0.363 0.000 0.859 333 S HN 0.163 nan 8.310 nan 0.000 0.453 334 I N 1.120 121.443 120.570 -0.412 0.000 2.179 334 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 334 I C 2.614 178.407 176.117 -0.539 0.000 1.088 334 I CA 1.330 62.180 61.300 -0.749 0.000 1.357 334 I CB -0.309 37.199 38.000 -0.819 0.000 1.051 334 I HN 0.266 nan 8.210 nan 0.000 0.409 335 K N 0.839 120.785 120.400 -0.756 0.000 2.063 335 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 335 K C 2.269 178.704 176.600 -0.274 0.000 1.048 335 K CA 1.599 57.487 56.287 -0.664 0.000 0.928 335 K CB -0.300 31.716 32.500 -0.807 0.000 0.713 335 K HN 0.337 nan 8.250 nan 0.000 0.442 336 A N 0.773 123.495 122.820 -0.164 0.000 1.883 336 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 336 A C 2.002 179.632 177.584 0.078 0.000 1.186 336 A CA 1.419 53.446 52.037 -0.017 0.000 0.624 336 A CB -0.651 18.372 19.000 0.038 0.000 0.822 336 A HN 0.379 nan 8.150 nan 0.000 0.444 337 F N 0.297 120.216 119.950 -0.052 0.000 2.293 337 F HA 0.022 4.549 4.527 -0.001 0.000 0.297 337 F C 2.228 178.040 175.800 0.019 0.000 1.089 337 F CA 1.209 59.218 58.000 0.016 0.000 1.377 337 F CB -0.343 38.700 39.000 0.071 0.000 1.051 337 F HN 0.215 nan 8.300 nan 0.000 0.511 338 R N -0.154 120.257 120.500 -0.148 0.000 2.103 338 R HA -0.173 4.167 4.340 -0.001 0.000 0.242 338 R C 2.239 178.529 176.300 -0.015 0.000 1.142 338 R CA 1.952 57.987 56.100 -0.109 0.000 0.960 338 R CB -0.515 29.772 30.300 -0.022 0.000 0.858 338 R HN 0.261 nan 8.270 nan 0.000 0.439 339 S N 0.525 116.211 115.700 -0.024 0.000 2.368 339 S HA -0.102 4.367 4.470 -0.001 0.000 0.225 339 S C 1.588 176.179 174.600 -0.016 0.000 1.030 339 S CA 1.215 59.424 58.200 0.015 0.000 0.999 339 S CB -0.100 63.105 63.200 0.007 0.000 0.844 339 S HN 0.403 nan 8.310 nan 0.000 0.459 340 E N 0.506 120.659 120.200 -0.079 0.000 2.072 340 E HA -0.146 4.204 4.350 -0.001 0.000 0.190 340 E C 1.958 178.471 176.600 -0.144 0.000 0.982 340 E CA 1.046 57.407 56.400 -0.065 0.000 0.803 340 E CB -0.475 29.234 29.700 0.016 0.000 0.755 340 E HN 0.648 nan 8.360 nan 0.000 0.453 341 H N 0.061 118.794 119.070 -0.562 0.000 2.290 341 H HA -0.163 4.393 4.556 -0.001 0.000 0.298 341 H C 1.356 176.475 175.328 -0.350 0.000 1.087 341 H CA 1.727 57.423 56.048 -0.588 0.000 1.291 341 H CB -0.274 28.876 29.762 -1.020 0.000 1.369 341 H HN 0.090 nan 8.280 nan 0.000 0.492 342 Y N -0.079 120.120 120.300 -0.169 0.000 2.578 342 Y HA 0.001 4.551 4.550 -0.001 0.000 0.297 342 Y C 2.332 178.144 175.900 -0.146 0.000 1.176 342 Y CA 0.999 58.998 58.100 -0.167 0.000 1.315 342 Y CB -0.100 38.331 38.460 -0.048 0.000 1.031 342 Y HN 0.295 nan 8.280 nan 0.000 0.524 343 T N -1.023 113.536 114.554 0.009 0.000 2.866 343 T HA -0.169 4.180 4.350 -0.001 0.000 0.250 343 T C 1.802 176.534 174.700 0.052 0.000 1.033 343 T CA 0.962 63.079 62.100 0.028 0.000 1.145 343 T CB -0.503 68.395 68.868 0.050 0.000 0.866 343 T HN 0.660 nan 8.240 nan 0.000 0.434 344 W N 2.316 123.531 121.300 -0.140 0.000 2.363 344 W HA -0.091 4.569 4.660 -0.001 0.000 0.296 344 W C 2.224 178.661 176.519 -0.137 0.000 1.212 344 W CA 0.942 58.215 57.345 -0.119 0.000 1.260 344 W CB -0.247 29.151 29.460 -0.104 0.000 1.131 344 W HN 0.269 nan 8.180 nan 0.000 0.530 345 A N 0.892 123.411 122.820 -0.501 0.000 2.125 345 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 345 A C 1.850 179.238 177.584 -0.325 0.000 1.156 345 A CA 1.618 53.311 52.037 -0.573 0.000 0.671 345 A CB -0.778 17.898 19.000 -0.541 0.000 0.794 345 A HN 0.595 nan 8.150 nan 0.000 0.459 346 Q N -0.708 118.949 119.800 -0.237 0.000 2.435 346 Q HA 0.059 4.399 4.340 -0.001 0.000 0.207 346 Q C 1.217 177.158 176.000 -0.098 0.000 0.956 346 Q CA 0.544 56.242 55.803 -0.175 0.000 0.917 346 Q CB -0.089 28.552 28.738 -0.161 0.000 0.997 346 Q HN 0.782 nan 8.270 nan 0.000 0.497 347 I N -0.471 119.981 120.570 -0.196 0.000 4.785 347 I HA -0.004 4.165 4.170 -0.001 0.000 0.227 347 I C 2.127 178.144 176.117 -0.166 0.000 0.968 347 I CA 0.421 61.641 61.300 -0.133 0.000 1.561 347 I CB -0.593 37.388 38.000 -0.032 0.000 1.418 347 I HN 0.007 nan 8.210 nan 0.000 0.449 348 A N 0.340 122.962 122.820 -0.331 0.000 1.877 348 A HA -0.242 4.077 4.320 -0.001 0.000 0.216 348 A C 2.253 179.755 177.584 -0.137 0.000 1.186 348 A CA 2.141 54.063 52.037 -0.192 0.000 0.620 348 A CB -0.885 18.009 19.000 -0.176 0.000 0.822 348 A HN 0.610 nan 8.150 nan 0.000 0.443 349 E N -1.733 118.303 120.200 -0.274 0.000 2.031 349 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 349 E C 1.917 178.539 176.600 0.037 0.000 0.994 349 E CA 1.481 57.815 56.400 -0.110 0.000 0.800 349 E CB -0.356 29.233 29.700 -0.185 0.000 0.752 349 E HN 0.649 nan 8.360 nan 0.000 0.447 350 Y N 1.752 121.987 120.300 -0.108 0.000 2.181 350 Y HA -0.194 4.355 4.550 -0.001 0.000 0.288 350 Y C 2.021 177.923 175.900 0.004 0.000 1.146 350 Y CA 1.938 60.014 58.100 -0.040 0.000 1.164 350 Y CB -0.166 38.261 38.460 -0.056 0.000 0.982 350 Y HN 0.126 nan 8.280 nan 0.000 0.515 351 N N -1.191 117.574 118.700 0.108 0.000 2.188 351 N HA -0.235 4.505 4.740 -0.001 0.000 0.184 351 N C 1.720 177.265 175.510 0.059 0.000 1.018 351 N CA 1.525 54.612 53.050 0.061 0.000 0.858 351 N CB -0.620 37.912 38.487 0.075 0.000 0.989 351 N HN 0.433 nan 8.380 nan 0.000 0.426 352 Y N 2.252 122.538 120.300 -0.024 0.000 2.133 352 Y HA -0.142 4.407 4.550 -0.001 0.000 0.287 352 Y C 1.952 177.872 175.900 0.033 0.000 1.134 352 Y CA 1.528 59.636 58.100 0.012 0.000 1.133 352 Y CB -0.267 38.189 38.460 -0.007 0.000 0.987 352 Y HN -0.067 nan 8.280 nan 0.000 0.502 353 D N -0.810 119.628 120.400 0.063 0.000 2.144 353 D HA -0.155 4.485 4.640 -0.001 0.000 0.200 353 D C 2.299 178.494 176.300 -0.174 0.000 0.978 353 D CA 2.028 56.003 54.000 -0.042 0.000 0.833 353 D CB -0.540 40.276 40.800 0.026 0.000 0.961 353 D HN 0.570 nan 8.370 nan 0.000 0.470 354 T N -1.349 113.056 114.554 -0.248 0.000 2.821 354 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 354 T C 2.013 176.609 174.700 -0.173 0.000 1.046 354 T CA 0.533 62.462 62.100 -0.285 0.000 1.139 354 T CB -0.790 67.797 68.868 -0.469 0.000 0.871 354 T HN 0.084 nan 8.240 nan 0.000 0.454 355 F N 2.033 121.832 119.950 -0.253 0.000 2.095 355 F HA -0.038 4.489 4.527 -0.001 0.000 0.298 355 F C 2.259 177.907 175.800 -0.254 0.000 1.104 355 F CA 1.434 59.296 58.000 -0.230 0.000 1.232 355 F CB -0.362 38.499 39.000 -0.232 0.000 0.987 355 F HN -0.002 nan 8.300 nan 0.000 0.475 356 M N -0.317 119.100 119.600 -0.305 0.000 2.175 356 M HA -0.208 4.272 4.480 -0.001 0.000 0.264 356 M C 2.247 178.371 176.300 -0.294 0.000 1.063 356 M CA 1.610 56.705 55.300 -0.342 0.000 1.119 356 M CB -1.243 31.177 32.600 -0.299 0.000 1.377 356 M HN 0.310 nan 8.290 nan 0.000 0.415 357 M N -0.665 118.790 119.600 -0.242 0.000 2.117 357 M HA -0.164 4.316 4.480 -0.001 0.000 0.262 357 M C 2.216 178.385 176.300 -0.219 0.000 1.065 357 M CA 1.193 56.374 55.300 -0.197 0.000 1.114 357 M CB -0.605 31.894 32.600 -0.168 0.000 1.361 357 M HN 0.018 nan 8.290 nan 0.000 0.408 358 V N 0.312 120.065 119.914 -0.268 0.000 2.332 358 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 358 V C 2.536 178.441 176.094 -0.316 0.000 1.055 358 V CA 1.624 63.762 62.300 -0.269 0.000 1.038 358 V CB -0.783 30.877 31.823 -0.272 0.000 0.651 358 V HN 0.488 nan 8.190 nan 0.000 0.450 359 Q N -0.367 119.156 119.800 -0.461 0.000 2.084 359 Q HA -0.256 4.084 4.340 -0.001 0.000 0.202 359 Q C 2.269 178.127 176.000 -0.236 0.000 0.978 359 Q CA 1.952 57.515 55.803 -0.400 0.000 0.844 359 Q CB -0.464 27.978 28.738 -0.493 0.000 0.898 359 Q HN 0.699 nan 8.270 nan 0.000 0.426 360 Q N 1.349 121.024 119.800 -0.208 0.000 2.061 360 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 360 Q C 1.498 177.425 176.000 -0.123 0.000 0.984 360 Q CA 1.741 57.459 55.803 -0.142 0.000 0.846 360 Q CB -0.281 28.380 28.738 -0.128 0.000 0.902 360 Q HN 0.291 nan 8.270 nan 0.000 0.421 361 N N -0.255 118.366 118.700 -0.131 0.000 2.309 361 N HA -0.045 4.694 4.740 -0.001 0.000 0.182 361 N C 1.011 176.464 175.510 -0.095 0.000 1.018 361 N CA 1.232 54.219 53.050 -0.105 0.000 0.876 361 N CB -0.361 38.065 38.487 -0.102 0.000 0.972 361 N HN 0.409 nan 8.380 nan 0.000 0.434 362 A N -0.201 122.551 122.820 -0.114 0.000 2.238 362 A HA 0.398 4.717 4.320 -0.001 0.000 0.208 362 A C 1.491 179.027 177.584 -0.080 0.000 1.177 362 A CA 0.742 52.721 52.037 -0.097 0.000 0.804 362 A CB -0.393 18.538 19.000 -0.116 0.000 0.823 362 A HN 0.288 nan 8.150 nan 0.000 0.482 363 G N -0.797 107.954 108.800 -0.081 0.000 2.143 363 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.248 363 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.248 363 G C 0.784 175.647 174.900 -0.063 0.000 0.991 363 G CA 0.861 45.922 45.100 -0.064 0.000 0.689 363 G HN 0.414 nan 8.290 nan 0.000 0.522 364 K N -0.495 119.856 120.400 -0.083 0.000 2.400 364 K HA 0.425 4.744 4.320 -0.001 0.000 0.194 364 K C 1.624 178.187 176.600 -0.062 0.000 1.033 364 K CA 0.258 56.501 56.287 -0.074 0.000 1.021 364 K CB 0.034 32.472 32.500 -0.103 0.000 0.808 364 K HN 0.575 nan 8.250 nan 0.000 0.505 365 L N 0.000 121.181 121.223 -0.070 0.000 2.949 365 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 365 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 365 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502