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 3bwr_1_D DATA FIRST_RESID 31 DATA SEQUENCE GIEVLGVKTG XXSFTEVECF LNPQMGNPDE HQKGLSKSLA AEKQFTDDSP DATA SEQUENCE DKEQLPCYSV ARIPLPNINE DLTCGNILMW EAVTVKTEVI GVTAMLNLHS DATA SEQUENCE GTQKTHENGA GKPIQGSNFH FFAVGGEPLE LQGVLANYRT KYPAQTVTPK DATA SEQUENCE NATVDSQQMN TDHKAVLDKD NAYPVECWVP DPSKNENTRY FGTYTGGENV DATA SEQUENCE PPVLHITNTA TTVLLDEQGV GPLCKADSLY VSAVDICGLF TNTSGTQQWK DATA SEQUENCE GLPRYFKITL RKRSVKN 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 31 G C 0.000 174.894 174.900 -0.010 0.000 0.946 31 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 32 I N 2.636 123.200 120.570 -0.009 0.000 2.337 32 I HA 0.284 4.456 4.170 0.003 0.000 0.291 32 I C -0.038 176.072 176.117 -0.011 0.000 1.046 32 I CA -0.155 61.139 61.300 -0.010 0.000 1.324 32 I CB 1.535 39.530 38.000 -0.008 0.000 1.409 32 I HN 0.250 nan 8.210 nan 0.000 0.494 33 E N 7.409 127.602 120.200 -0.013 0.000 2.130 33 E HA 0.328 4.680 4.350 0.003 0.000 0.284 33 E C -0.670 175.920 176.600 -0.017 0.000 1.018 33 E CA -0.739 55.653 56.400 -0.013 0.000 0.817 33 E CB 1.160 30.852 29.700 -0.013 0.000 1.078 33 E HN 0.489 nan 8.360 nan 0.000 0.396 34 V N 2.722 122.626 119.914 -0.016 0.000 2.785 34 V HA 0.452 4.573 4.120 0.003 0.000 0.300 34 V C 0.172 176.252 176.094 -0.023 0.000 1.062 34 V CA -0.469 61.819 62.300 -0.021 0.000 1.029 34 V CB 0.900 32.712 31.823 -0.018 0.000 1.024 34 V HN 0.716 nan 8.190 nan 0.000 0.477 35 L N 2.336 123.540 121.223 -0.031 0.000 2.867 35 L HA 0.787 5.129 4.340 0.003 0.000 0.235 35 L C 1.244 178.093 176.870 -0.035 0.000 2.007 35 L CA -0.334 54.487 54.840 -0.031 0.000 2.313 35 L CB 0.427 42.465 42.059 -0.035 0.000 2.475 35 L HN 0.884 nan 8.230 nan 0.000 0.585 36 G N -0.196 108.581 108.800 -0.039 0.000 2.572 36 G HA2 0.452 4.414 3.960 0.003 0.000 0.261 36 G HA3 0.452 4.414 3.960 0.003 0.000 0.261 36 G C -0.901 173.963 174.900 -0.058 0.000 1.197 36 G CA -0.236 44.839 45.100 -0.041 0.000 0.870 36 G HN 0.126 nan 8.290 nan 0.000 0.548 37 V N 1.729 121.609 119.914 -0.058 0.000 2.427 37 V HA 0.262 4.383 4.120 0.003 0.000 0.286 37 V C 0.274 176.314 176.094 -0.089 0.000 1.034 37 V CA -0.923 61.326 62.300 -0.086 0.000 0.893 37 V CB 1.598 33.373 31.823 -0.080 0.000 0.982 37 V HN 0.624 nan 8.190 nan 0.000 0.452 38 K N 2.923 123.247 120.400 -0.126 0.000 2.350 38 K HA 0.372 4.694 4.320 0.003 0.000 0.279 38 K C -0.048 176.499 176.600 -0.088 0.000 1.027 38 K CA -0.069 56.154 56.287 -0.107 0.000 0.969 38 K CB 0.781 33.200 32.500 -0.136 0.000 0.954 38 K HN 0.694 nan 8.250 nan 0.000 0.474 39 T N 0.406 114.947 114.554 -0.022 0.000 2.950 39 T HA 0.654 5.005 4.350 0.003 0.000 0.288 39 T C 0.181 174.931 174.700 0.083 0.000 1.035 39 T CA -0.054 62.073 62.100 0.045 0.000 1.028 39 T CB 1.763 70.660 68.868 0.048 0.000 1.109 39 T HN 0.868 nan 8.240 nan 0.000 0.514 44 F N 1.882 121.939 119.950 0.177 0.000 2.497 44 F HA 0.863 5.390 4.527 0.001 0.000 0.331 44 F C 0.577 176.520 175.800 0.239 0.000 1.060 44 F CA -0.094 58.034 58.000 0.213 0.000 0.989 44 F CB 2.131 41.198 39.000 0.112 0.000 1.245 44 F HN 0.133 nan 8.300 nan 0.000 0.486 45 T N 0.698 115.462 114.554 0.351 0.000 2.885 45 T HA 0.335 4.687 4.350 0.003 0.000 0.322 45 T C -1.738 172.966 174.700 0.008 0.000 1.387 45 T CA -0.631 61.510 62.100 0.069 0.000 1.041 45 T CB 1.344 70.040 68.868 -0.286 0.000 1.287 45 T HN 0.621 nan 8.240 nan 0.000 0.491 46 E N 1.352 121.529 120.200 -0.037 0.000 2.222 46 E HA 0.630 4.981 4.350 0.003 0.000 0.267 46 E C -0.953 175.589 176.600 -0.097 0.000 0.884 46 E CA -0.928 55.445 56.400 -0.046 0.000 0.764 46 E CB 2.206 31.900 29.700 -0.009 0.000 1.169 46 E HN 0.543 nan 8.360 nan 0.000 0.413 47 V N -0.297 119.547 119.914 -0.117 0.000 2.735 47 V HA 0.595 4.716 4.120 0.003 0.000 0.310 47 V C -0.522 175.493 176.094 -0.133 0.000 1.061 47 V CA -0.825 61.396 62.300 -0.132 0.000 0.913 47 V CB 1.940 33.652 31.823 -0.184 0.000 1.005 47 V HN 0.618 nan 8.190 nan 0.000 0.428 48 E N 1.603 121.733 120.200 -0.117 0.000 2.235 48 E HA 0.768 5.119 4.350 0.003 0.000 0.265 48 E C -1.378 175.116 176.600 -0.176 0.000 0.940 48 E CA -0.659 55.635 56.400 -0.177 0.000 0.819 48 E CB 2.280 31.978 29.700 -0.004 0.000 1.206 48 E HN 0.959 nan 8.360 nan 0.000 0.409 49 C N 2.355 121.468 119.300 -0.311 0.000 2.989 49 C HA 0.452 4.914 4.460 0.003 0.000 0.397 49 C C -1.883 173.024 174.990 -0.139 0.000 1.022 49 C CA -0.710 58.229 59.018 -0.132 0.000 1.232 49 C CB -0.253 27.415 27.740 -0.119 0.000 1.638 49 C HN 0.697 nan 8.230 nan 0.000 0.534 50 F N 5.593 125.644 119.950 0.167 0.000 2.385 50 F HA 0.585 5.114 4.527 0.003 0.000 0.360 50 F C 0.311 176.209 175.800 0.163 0.000 1.122 50 F CA -0.434 57.691 58.000 0.208 0.000 1.090 50 F CB 1.224 40.334 39.000 0.183 0.000 1.150 50 F HN 0.380 nan 8.300 nan 0.000 0.472 51 L N 4.910 126.352 121.223 0.365 0.000 2.280 51 L HA 0.363 4.704 4.340 0.003 0.000 0.287 51 L C -0.223 176.793 176.870 0.243 0.000 1.023 51 L CA -0.738 54.269 54.840 0.277 0.000 0.819 51 L CB 0.605 42.852 42.059 0.313 0.000 1.212 51 L HN 0.543 nan 8.230 nan 0.000 0.420 52 N N 5.457 124.267 118.700 0.184 0.000 2.441 52 N HA 0.153 4.894 4.740 0.003 0.000 0.251 52 N C -2.274 173.320 175.510 0.140 0.000 1.242 52 N CA -0.884 52.251 53.050 0.142 0.000 0.898 52 N CB 0.405 38.954 38.487 0.102 0.000 1.100 52 N HN 0.337 nan 8.380 nan 0.000 0.443 53 P HA 0.115 nan 4.420 nan 0.000 0.274 53 P C -0.879 176.477 177.300 0.094 0.000 1.237 53 P CA -0.208 62.958 63.100 0.109 0.000 0.793 53 P CB 0.779 32.536 31.700 0.094 0.000 0.977 54 Q N 1.973 121.826 119.800 0.088 0.000 2.907 54 Q HA 0.276 4.618 4.340 0.003 0.000 0.262 54 Q C 0.458 176.499 176.000 0.069 0.000 0.997 54 Q CA -0.464 55.388 55.803 0.082 0.000 0.797 54 Q CB 1.220 30.016 28.738 0.096 0.000 1.228 54 Q HN 0.409 nan 8.270 nan 0.000 0.466 55 M N -1.201 118.446 119.600 0.078 0.000 2.514 55 M HA 0.176 4.657 4.480 0.003 0.000 0.258 55 M C 1.101 177.472 176.300 0.119 0.000 1.119 55 M CA 0.992 56.350 55.300 0.097 0.000 1.111 55 M CB 0.178 32.860 32.600 0.137 0.000 1.390 55 M HN 0.629 nan 8.290 nan 0.000 0.475 56 G N -0.189 108.670 108.800 0.099 0.000 3.514 56 G HA2 -0.185 3.777 3.960 0.003 0.000 0.197 56 G HA3 -0.185 3.777 3.960 0.003 0.000 0.197 56 G C -0.128 174.818 174.900 0.076 0.000 1.098 56 G CA -0.294 44.864 45.100 0.096 0.000 0.884 56 G HN 0.301 nan 8.290 nan 0.000 0.433 57 N N 1.018 119.762 118.700 0.073 0.000 2.573 57 N HA -0.119 4.622 4.740 0.003 0.000 0.280 57 N C -1.228 174.312 175.510 0.049 0.000 1.187 57 N CA 1.181 54.263 53.050 0.053 0.000 0.717 57 N CB -0.435 38.075 38.487 0.039 0.000 0.899 57 N HN 0.459 nan 8.380 nan 0.000 0.546 58 P HA -0.164 nan 4.420 nan 0.000 0.216 58 P C 0.203 177.529 177.300 0.044 0.000 1.150 58 P CA 1.758 64.891 63.100 0.054 0.000 0.837 58 P CB 0.249 31.985 31.700 0.061 0.000 0.786 59 D N -3.207 117.219 120.400 0.042 0.000 2.664 59 D HA 0.092 4.733 4.640 0.003 0.000 0.292 59 D C 0.828 177.112 176.300 -0.026 0.000 1.214 59 D CA -0.862 53.151 54.000 0.023 0.000 0.932 59 D CB 0.204 41.047 40.800 0.071 0.000 1.420 59 D HN -0.182 nan 8.370 nan 0.000 0.471 60 E N -1.349 118.773 120.200 -0.131 0.000 2.209 60 E HA -0.251 4.101 4.350 0.003 0.000 0.196 60 E C 0.831 177.283 176.600 -0.247 0.000 0.993 60 E CA 1.106 57.366 56.400 -0.233 0.000 0.819 60 E CB -0.023 29.458 29.700 -0.365 0.000 0.745 60 E HN 0.426 nan 8.360 nan 0.000 0.477 61 H N -0.651 118.420 119.070 0.002 0.000 2.551 61 H HA 0.115 4.673 4.556 0.003 0.000 0.266 61 H C 0.581 175.900 175.328 -0.015 0.000 0.964 61 H CA 0.550 56.594 56.048 -0.006 0.000 1.180 61 H CB 0.431 30.191 29.762 -0.004 0.000 1.408 61 H HN 0.247 nan 8.280 nan 0.000 0.563 62 Q N 1.211 121.057 119.800 0.076 0.000 2.324 62 Q HA 0.175 4.516 4.340 0.003 0.000 0.373 62 Q C -0.331 175.680 176.000 0.019 0.000 0.909 62 Q CA -0.203 55.623 55.803 0.037 0.000 1.135 62 Q CB 0.915 29.681 28.738 0.048 0.000 1.313 62 Q HN 0.207 nan 8.270 nan 0.000 0.417 63 K N -0.376 120.030 120.400 0.010 0.000 2.326 63 K HA 0.276 4.598 4.320 0.003 0.000 0.275 63 K C 0.967 177.574 176.600 0.012 0.000 1.018 63 K CA 0.671 56.966 56.287 0.013 0.000 0.962 63 K CB 0.734 33.238 32.500 0.007 0.000 0.953 63 K HN 0.476 nan 8.250 nan 0.000 0.475 64 G N 1.542 110.362 108.800 0.032 0.000 2.176 64 G HA2 -0.248 3.714 3.960 0.003 0.000 0.253 64 G HA3 -0.248 3.714 3.960 0.003 0.000 0.253 64 G C -0.080 174.852 174.900 0.054 0.000 0.979 64 G CA -0.213 44.911 45.100 0.040 0.000 0.641 64 G HN 0.427 nan 8.290 nan 0.000 0.530 65 L N 1.118 122.372 121.223 0.053 0.000 2.341 65 L HA 0.714 5.056 4.340 0.003 0.000 0.267 65 L C 1.041 177.985 176.870 0.122 0.000 1.009 65 L CA -0.471 54.419 54.840 0.084 0.000 0.819 65 L CB 2.035 44.111 42.059 0.029 0.000 1.323 65 L HN 0.349 nan 8.230 nan 0.000 0.425 66 S N 0.794 116.605 115.700 0.184 0.000 2.681 66 S HA 0.342 4.813 4.470 0.003 0.000 0.270 66 S C -0.293 174.387 174.600 0.134 0.000 1.209 66 S CA -0.688 57.629 58.200 0.195 0.000 0.988 66 S CB 1.445 64.853 63.200 0.346 0.000 1.006 66 S HN 0.608 nan 8.310 nan 0.000 0.558 67 K N 0.426 120.897 120.400 0.120 0.000 2.202 67 K HA 0.224 4.546 4.320 0.003 0.000 0.264 67 K C -0.224 176.413 176.600 0.062 0.000 1.010 67 K CA -0.342 55.995 56.287 0.083 0.000 0.940 67 K CB 0.299 32.843 32.500 0.072 0.000 0.983 67 K HN 0.691 nan 8.250 nan 0.000 0.475 68 S N 2.325 118.049 115.700 0.040 0.000 2.715 68 S HA -0.094 4.377 4.470 0.003 0.000 0.318 68 S C 0.134 174.729 174.600 -0.007 0.000 1.242 68 S CA 0.042 58.247 58.200 0.008 0.000 1.044 68 S CB -0.081 63.123 63.200 0.006 0.000 0.760 68 S HN 0.375 nan 8.310 nan 0.000 0.501 69 L N 2.521 123.711 121.223 -0.055 0.000 2.334 69 L HA 0.559 4.900 4.340 0.003 0.000 0.277 69 L C 0.628 177.465 176.870 -0.054 0.000 1.075 69 L CA -0.674 54.129 54.840 -0.063 0.000 0.804 69 L CB 0.964 42.919 42.059 -0.174 0.000 1.174 69 L HN 0.727 nan 8.230 nan 0.000 0.438 70 A N 2.613 125.415 122.820 -0.031 0.000 2.279 70 A HA 0.878 5.199 4.320 0.003 0.000 0.303 70 A C -0.332 177.222 177.584 -0.050 0.000 1.108 70 A CA -0.193 51.820 52.037 -0.041 0.000 0.830 70 A CB 1.281 20.259 19.000 -0.036 0.000 1.106 70 A HN 0.805 nan 8.150 nan 0.000 0.493 71 A N -0.069 122.715 122.820 -0.061 0.000 2.566 71 A HA 0.722 5.043 4.320 0.003 0.000 0.292 71 A C -0.071 177.462 177.584 -0.086 0.000 1.112 71 A CA -0.033 51.963 52.037 -0.068 0.000 0.707 71 A CB 0.491 19.454 19.000 -0.062 0.000 1.302 71 A HN 1.191 nan 8.150 nan 0.000 0.409 72 E N -0.538 119.596 120.200 -0.108 0.000 2.868 72 E HA -0.161 4.191 4.350 0.003 0.000 0.278 72 E C -0.353 176.152 176.600 -0.159 0.000 1.009 72 E CA 0.992 57.314 56.400 -0.129 0.000 0.856 72 E CB -1.359 28.289 29.700 -0.087 0.000 1.428 72 E HN 0.576 nan 8.360 nan 0.000 0.423 73 K N 1.690 121.980 120.400 -0.184 0.000 2.218 73 K HA 0.112 4.434 4.320 0.003 0.000 0.276 73 K C 0.758 177.182 176.600 -0.293 0.000 1.022 73 K CA -0.145 56.028 56.287 -0.189 0.000 0.946 73 K CB 0.651 33.057 32.500 -0.156 0.000 1.000 73 K HN 0.189 nan 8.250 nan 0.000 0.468 74 Q N 1.897 121.562 119.800 -0.224 0.000 2.392 74 Q HA 0.018 4.359 4.340 0.003 0.000 0.262 74 Q C 0.210 176.072 176.000 -0.230 0.000 1.003 74 Q CA 0.085 55.748 55.803 -0.233 0.000 0.888 74 Q CB 0.278 28.962 28.738 -0.091 0.000 1.260 74 Q HN 0.493 nan 8.270 nan 0.000 0.435 75 F N 1.071 120.980 119.950 -0.069 0.000 2.202 75 F HA -0.195 4.333 4.527 0.002 0.000 0.301 75 F C 2.543 178.261 175.800 -0.137 0.000 1.082 75 F CA 1.725 59.665 58.000 -0.100 0.000 1.313 75 F CB -0.164 38.786 39.000 -0.083 0.000 1.024 75 F HN 0.765 nan 8.300 nan 0.000 0.495 76 T N -4.154 110.437 114.554 0.062 0.000 3.081 76 T HA -0.018 4.334 4.350 0.003 0.000 0.255 76 T C 0.527 175.197 174.700 -0.050 0.000 1.113 76 T CA 0.735 62.826 62.100 -0.015 0.000 1.082 76 T CB -0.027 68.842 68.868 0.002 0.000 0.939 76 T HN 0.065 nan 8.240 nan 0.000 0.506 77 D N 1.098 121.461 120.400 -0.061 0.000 2.945 77 D HA 0.219 4.861 4.640 0.003 0.000 0.340 77 D C -1.633 174.607 176.300 -0.100 0.000 1.240 77 D CA -0.474 53.481 54.000 -0.075 0.000 0.749 77 D CB 0.176 40.942 40.800 -0.057 0.000 1.217 77 D HN 0.122 nan 8.370 nan 0.000 0.514 78 D N -0.048 120.275 120.400 -0.128 0.000 2.454 78 D HA 0.309 4.951 4.640 0.003 0.000 0.225 78 D C -0.854 175.342 176.300 -0.173 0.000 1.081 78 D CA -0.385 53.523 54.000 -0.152 0.000 0.864 78 D CB 0.854 41.547 40.800 -0.177 0.000 1.040 78 D HN -0.142 nan 8.370 nan 0.000 0.517 79 S N 5.556 121.178 115.700 -0.131 0.000 2.328 79 S HA 0.339 4.811 4.470 0.003 0.000 0.204 79 S C -2.362 172.187 174.600 -0.085 0.000 1.475 79 S CA -1.025 57.104 58.200 -0.119 0.000 1.148 79 S CB 1.070 64.224 63.200 -0.078 0.000 1.077 79 S HN 0.441 nan 8.310 nan 0.000 0.479 80 P HA 0.236 nan 4.420 nan 0.000 0.275 80 P C -0.568 176.741 177.300 0.014 0.000 1.227 80 P CA -0.337 62.745 63.100 -0.029 0.000 0.781 80 P CB 0.635 32.326 31.700 -0.014 0.000 0.906 81 D N 1.751 122.170 120.400 0.032 0.000 2.368 81 D HA -0.003 4.639 4.640 0.003 0.000 0.240 81 D C 1.280 177.624 176.300 0.074 0.000 1.169 81 D CA -0.133 53.894 54.000 0.046 0.000 0.906 81 D CB 1.090 41.914 40.800 0.040 0.000 1.187 81 D HN 0.405 nan 8.370 nan 0.000 0.435 82 K N 0.621 121.063 120.400 0.071 0.000 2.097 82 K HA -0.177 4.144 4.320 0.003 0.000 0.206 82 K C 1.124 177.776 176.600 0.087 0.000 1.049 82 K CA 1.241 57.577 56.287 0.081 0.000 0.933 82 K CB 0.142 32.679 32.500 0.063 0.000 0.717 82 K HN 0.226 nan 8.250 nan 0.000 0.442 83 E N 0.466 120.713 120.200 0.079 0.000 2.347 83 E HA -0.116 4.236 4.350 0.003 0.000 0.196 83 E C 1.501 178.171 176.600 0.116 0.000 1.008 83 E CA 0.800 57.252 56.400 0.087 0.000 0.852 83 E CB 0.168 29.910 29.700 0.070 0.000 0.783 83 E HN 0.354 nan 8.360 nan 0.000 0.505 84 Q N -0.406 119.466 119.800 0.121 0.000 2.424 84 Q HA 0.129 4.470 4.340 0.003 0.000 0.204 84 Q C -0.184 175.949 176.000 0.222 0.000 0.933 84 Q CA 0.283 56.183 55.803 0.161 0.000 0.929 84 Q CB 0.404 29.213 28.738 0.119 0.000 1.037 84 Q HN 0.238 nan 8.270 nan 0.000 0.511 85 L N 2.128 123.451 121.223 0.167 0.000 2.301 85 L HA 0.415 4.757 4.340 0.003 0.000 0.278 85 L C -2.399 174.518 176.870 0.078 0.000 1.022 85 L CA -2.254 52.668 54.840 0.136 0.000 0.854 85 L CB 0.977 43.121 42.059 0.141 0.000 1.226 85 L HN -0.226 nan 8.230 nan 0.000 0.429 86 P HA 0.033 nan 4.420 nan 0.000 0.266 86 P C -0.679 176.602 177.300 -0.033 0.000 1.195 86 P CA -0.133 62.936 63.100 -0.051 0.000 0.768 86 P CB 0.639 32.195 31.700 -0.240 0.000 0.838 87 C N 2.234 121.546 119.300 0.020 0.000 2.667 87 C HA 0.405 4.866 4.460 0.003 0.000 0.323 87 C C -0.164 174.880 174.990 0.090 0.000 1.214 87 C CA -0.508 58.567 59.018 0.095 0.000 1.721 87 C CB 0.521 28.351 27.740 0.149 0.000 2.275 87 C HN 0.499 nan 8.230 nan 0.000 0.491 88 Y N 1.425 121.793 120.300 0.113 0.000 2.610 88 Y HA 0.148 4.699 4.550 0.002 0.000 0.332 88 Y C 1.162 177.139 175.900 0.130 0.000 1.201 88 Y CA 1.034 59.204 58.100 0.116 0.000 1.465 88 Y CB 0.448 38.942 38.460 0.057 0.000 1.283 88 Y HN 0.612 nan 8.280 nan 0.000 0.563 89 S N 2.527 118.400 115.700 0.288 0.000 2.554 89 S HA 0.611 5.083 4.470 0.003 0.000 0.278 89 S C -0.827 173.914 174.600 0.235 0.000 1.242 89 S CA -0.752 57.588 58.200 0.234 0.000 1.051 89 S CB 1.522 64.853 63.200 0.217 0.000 0.986 89 S HN 0.481 nan 8.310 nan 0.000 0.502 90 V N 1.560 121.571 119.914 0.162 0.000 2.969 90 V HA 0.844 4.965 4.120 0.003 0.000 0.304 90 V C -1.566 174.564 176.094 0.059 0.000 1.192 90 V CA -0.483 61.886 62.300 0.115 0.000 0.962 90 V CB 1.852 33.744 31.823 0.116 0.000 1.045 90 V HN 1.051 nan 8.190 nan 0.000 0.428 91 A N 5.976 128.788 122.820 -0.014 0.000 2.398 91 A HA 0.818 5.140 4.320 0.003 0.000 0.301 91 A C -0.665 176.791 177.584 -0.213 0.000 1.041 91 A CA -0.791 51.197 52.037 -0.083 0.000 0.711 91 A CB 1.545 20.492 19.000 -0.089 0.000 1.240 91 A HN 0.938 nan 8.150 nan 0.000 0.420 92 R N 2.948 123.269 120.500 -0.300 0.000 2.202 92 R HA 0.521 4.863 4.340 0.003 0.000 0.334 92 R C -1.232 174.844 176.300 -0.373 0.000 1.036 92 R CA -0.277 55.462 56.100 -0.603 0.000 0.878 92 R CB 0.227 30.131 30.300 -0.660 0.000 1.067 92 R HN 0.683 nan 8.270 nan 0.000 0.457 93 I N 7.766 128.115 120.570 -0.368 0.000 2.312 93 I HA 0.282 4.453 4.170 0.003 0.000 0.290 93 I C -2.022 173.962 176.117 -0.221 0.000 1.008 93 I CA -2.554 58.599 61.300 -0.246 0.000 1.226 93 I CB 1.791 39.655 38.000 -0.227 0.000 1.371 93 I HN 0.418 nan 8.210 nan 0.000 0.468 94 P HA 0.308 nan 4.420 nan 0.000 0.276 94 P C -0.960 176.259 177.300 -0.136 0.000 1.230 94 P CA -0.091 62.936 63.100 -0.122 0.000 0.776 94 P CB 0.651 32.301 31.700 -0.082 0.000 0.888 95 L N 4.119 125.272 121.223 -0.116 0.000 2.323 95 L HA 0.607 4.949 4.340 0.003 0.000 0.265 95 L C -2.144 174.740 176.870 0.024 0.000 1.012 95 L CA -2.720 52.011 54.840 -0.182 0.000 0.820 95 L CB 1.540 43.346 42.059 -0.421 0.000 1.334 95 L HN 0.205 nan 8.230 nan 0.000 0.427 96 P HA -0.005 nan 4.420 nan 0.000 0.268 96 P C -0.981 176.536 177.300 0.361 0.000 1.205 96 P CA -0.187 63.061 63.100 0.246 0.000 0.771 96 P CB 0.455 32.333 31.700 0.297 0.000 0.858 97 N N 2.295 121.106 118.700 0.185 0.000 2.513 97 N HA 0.064 4.806 4.740 0.003 0.000 0.268 97 N C 0.685 176.235 175.510 0.066 0.000 1.180 97 N CA 0.015 53.136 53.050 0.119 0.000 0.948 97 N CB 0.275 38.801 38.487 0.065 0.000 1.083 97 N HN 0.297 nan 8.380 nan 0.000 0.455 98 I N 0.727 121.284 120.570 -0.022 0.000 4.139 98 I HA 0.186 4.358 4.170 0.003 0.000 0.335 98 I C -0.146 175.920 176.117 -0.086 0.000 1.327 98 I CA -0.239 60.997 61.300 -0.107 0.000 1.112 98 I CB 0.015 37.834 38.000 -0.302 0.000 1.058 98 I HN 0.252 nan 8.210 nan 0.000 0.396 99 N N 1.713 120.381 118.700 -0.053 0.000 2.342 99 N HA 0.248 4.989 4.740 0.003 0.000 0.293 99 N C 0.229 175.725 175.510 -0.024 0.000 1.026 99 N CA -0.253 52.770 53.050 -0.045 0.000 0.857 99 N CB 2.122 40.583 38.487 -0.045 0.000 1.256 99 N HN 0.125 nan 8.380 nan 0.000 0.484 100 E N -0.016 120.170 120.200 -0.023 0.000 2.250 100 E HA -0.041 4.310 4.350 0.003 0.000 0.192 100 E C -0.540 176.053 176.600 -0.012 0.000 0.986 100 E CA 0.745 57.137 56.400 -0.014 0.000 0.849 100 E CB 0.383 30.075 29.700 -0.014 0.000 0.797 100 E HN 0.437 nan 8.360 nan 0.000 0.482 101 D N -0.402 119.988 120.400 -0.016 0.000 2.855 101 D HA 0.151 4.793 4.640 0.003 0.000 0.241 101 D C -0.526 175.764 176.300 -0.017 0.000 1.277 101 D CA -0.368 53.623 54.000 -0.014 0.000 0.918 101 D CB 1.457 42.249 40.800 -0.014 0.000 1.462 101 D HN -0.104 nan 8.370 nan 0.000 0.559 102 L N 3.001 124.216 121.223 -0.013 0.000 2.685 102 L HA 0.156 4.498 4.340 0.003 0.000 0.233 102 L C 1.612 178.475 176.870 -0.013 0.000 1.173 102 L CA 0.377 55.209 54.840 -0.013 0.000 0.961 102 L CB 0.088 42.142 42.059 -0.009 0.000 1.217 102 L HN 0.508 nan 8.230 nan 0.000 0.478 103 T N -5.488 109.058 114.554 -0.013 0.000 3.022 103 T HA 0.088 4.440 4.350 0.003 0.000 0.250 103 T C 0.854 175.546 174.700 -0.014 0.000 1.060 103 T CA -0.317 61.776 62.100 -0.012 0.000 1.013 103 T CB -0.401 68.461 68.868 -0.010 0.000 0.982 103 T HN 0.122 nan 8.240 nan 0.000 0.508 104 C N 2.682 121.972 119.300 -0.017 0.000 2.657 104 C HA 0.504 4.966 4.460 0.003 0.000 0.420 104 C C 2.419 177.396 174.990 -0.021 0.000 1.323 104 C CA -0.013 58.993 59.018 -0.020 0.000 1.894 104 C CB -0.056 27.670 27.740 -0.024 0.000 2.681 104 C HN 0.692 nan 8.230 nan 0.000 0.613 105 G N 2.457 111.245 108.800 -0.020 0.000 2.443 105 G HA2 -0.084 3.878 3.960 0.003 0.000 0.219 105 G HA3 -0.084 3.878 3.960 0.003 0.000 0.219 105 G C 0.381 175.266 174.900 -0.024 0.000 1.131 105 G CA 0.638 45.726 45.100 -0.020 0.000 0.775 105 G HN 0.774 nan 8.290 nan 0.000 0.547 106 N N -0.377 118.305 118.700 -0.029 0.000 2.342 106 N HA 0.654 5.396 4.740 0.003 0.000 0.293 106 N C -1.345 174.139 175.510 -0.044 0.000 1.026 106 N CA -0.362 52.666 53.050 -0.036 0.000 0.857 106 N CB 2.525 40.990 38.487 -0.037 0.000 1.256 106 N HN 0.028 nan 8.380 nan 0.000 0.484 107 I N 1.029 121.568 120.570 -0.053 0.000 2.894 107 I HA 0.376 4.547 4.170 0.003 0.000 0.302 107 I C -0.958 175.105 176.117 -0.090 0.000 1.188 107 I CA -0.695 60.566 61.300 -0.064 0.000 1.014 107 I CB 2.562 40.532 38.000 -0.051 0.000 1.242 107 I HN 0.160 nan 8.210 nan 0.000 0.430 108 L N 5.772 126.921 121.223 -0.123 0.000 2.307 108 L HA 0.578 4.920 4.340 0.003 0.000 0.282 108 L C -0.615 176.132 176.870 -0.206 0.000 1.051 108 L CA -0.364 54.364 54.840 -0.186 0.000 0.804 108 L CB 1.315 43.223 42.059 -0.251 0.000 1.197 108 L HN 0.453 nan 8.230 nan 0.000 0.431 109 M N 1.382 120.855 119.600 -0.212 0.000 2.518 109 M HA 0.302 4.783 4.480 0.003 0.000 0.300 109 M C -1.409 174.780 176.300 -0.186 0.000 1.175 109 M CA -0.500 54.704 55.300 -0.160 0.000 0.890 109 M CB 2.521 35.092 32.600 -0.049 0.000 1.710 109 M HN 0.418 nan 8.290 nan 0.000 0.453 110 W N 1.847 123.129 121.300 -0.030 0.000 2.303 110 W HA 0.197 4.857 4.660 0.001 0.000 0.318 110 W C 0.412 176.913 176.519 -0.030 0.000 1.362 110 W CA 0.142 57.466 57.345 -0.035 0.000 1.234 110 W CB 0.324 29.769 29.460 -0.025 0.000 1.248 110 W HN 0.489 nan 8.180 nan 0.000 0.546 111 E N 2.970 123.314 120.200 0.239 0.000 2.155 111 E HA 0.516 4.868 4.350 0.003 0.000 0.264 111 E C -0.703 175.976 176.600 0.133 0.000 0.886 111 E CA -0.771 55.706 56.400 0.128 0.000 0.752 111 E CB 0.936 30.664 29.700 0.047 0.000 1.133 111 E HN 0.486 nan 8.360 nan 0.000 0.414 112 A N 3.989 126.877 122.820 0.112 0.000 2.451 112 A HA 0.233 4.555 4.320 0.003 0.000 0.266 112 A C 0.574 178.216 177.584 0.096 0.000 1.119 112 A CA -0.308 51.787 52.037 0.096 0.000 0.786 112 A CB 0.780 19.830 19.000 0.082 0.000 1.061 112 A HN 0.576 nan 8.150 nan 0.000 0.503 113 V N 2.212 122.191 119.914 0.108 0.000 2.908 113 V HA 0.118 4.239 4.120 0.003 0.000 0.240 113 V C 1.246 177.405 176.094 0.108 0.000 1.117 113 V CA 1.839 64.206 62.300 0.112 0.000 1.133 113 V CB -0.036 31.877 31.823 0.149 0.000 0.857 113 V HN 1.044 nan 8.190 nan 0.000 0.478 114 T N -2.130 112.487 114.554 0.105 0.000 2.896 114 T HA 0.718 5.069 4.350 0.003 0.000 0.297 114 T C -1.422 173.320 174.700 0.070 0.000 1.108 114 T CA -0.596 61.554 62.100 0.082 0.000 1.004 114 T CB 2.312 71.219 68.868 0.064 0.000 1.159 114 T HN 0.020 nan 8.240 nan 0.000 0.499 115 V N 1.267 121.214 119.914 0.054 0.000 2.686 115 V HA 0.630 4.751 4.120 0.003 0.000 0.306 115 V C -1.348 174.709 176.094 -0.062 0.000 1.065 115 V CA -0.811 61.504 62.300 0.026 0.000 0.894 115 V CB 1.974 33.872 31.823 0.125 0.000 1.004 115 V HN 1.008 nan 8.190 nan 0.000 0.424 116 K N 3.533 123.875 120.400 -0.098 0.000 2.213 116 K HA 0.649 4.970 4.320 0.003 0.000 0.270 116 K C -0.690 175.752 176.600 -0.263 0.000 1.002 116 K CA -0.316 55.886 56.287 -0.142 0.000 0.868 116 K CB 1.863 34.332 32.500 -0.052 0.000 1.093 116 K HN 0.732 nan 8.250 nan 0.000 0.454 117 T N 1.809 116.127 114.554 -0.395 0.000 2.909 117 T HA 0.373 4.724 4.350 0.003 0.000 0.299 117 T C -1.881 172.564 174.700 -0.426 0.000 1.073 117 T CA -0.641 61.090 62.100 -0.614 0.000 0.999 117 T CB 1.517 69.672 68.868 -1.189 0.000 1.098 117 T HN 0.656 nan 8.240 nan 0.000 0.477 118 E N 2.392 122.386 120.200 -0.343 0.000 2.321 118 E HA 0.539 4.891 4.350 0.003 0.000 0.281 118 E C -1.563 174.966 176.600 -0.119 0.000 0.910 118 E CA -0.654 55.645 56.400 -0.169 0.000 0.770 118 E CB 1.709 31.374 29.700 -0.059 0.000 1.225 118 E HN 0.467 nan 8.360 nan 0.000 0.417 119 V N 5.317 125.180 119.914 -0.086 0.000 2.488 119 V HA 0.247 4.368 4.120 0.003 0.000 0.277 119 V C 0.050 176.161 176.094 0.027 0.000 1.046 119 V CA -0.367 61.926 62.300 -0.011 0.000 0.986 119 V CB 0.663 32.485 31.823 -0.002 0.000 0.989 119 V HN 0.593 nan 8.190 nan 0.000 0.475 120 I N 4.346 124.963 120.570 0.079 0.000 2.321 120 I HA 0.545 4.717 4.170 0.003 0.000 0.291 120 I C 1.065 177.215 176.117 0.054 0.000 0.998 120 I CA -0.014 61.340 61.300 0.089 0.000 1.227 120 I CB 0.325 38.432 38.000 0.178 0.000 1.368 120 I HN 0.897 nan 8.210 nan 0.000 0.466 121 G N 4.518 113.333 108.800 0.025 0.000 2.141 121 G HA2 -0.193 3.768 3.960 0.003 0.000 0.195 121 G HA3 -0.193 3.768 3.960 0.003 0.000 0.195 121 G C 0.663 175.570 174.900 0.012 0.000 1.012 121 G CA 0.110 45.217 45.100 0.012 0.000 0.696 121 G HN 0.659 nan 8.290 nan 0.000 0.508 122 V N -1.551 118.367 119.914 0.007 0.000 2.469 122 V HA -0.105 4.017 4.120 0.003 0.000 0.251 122 V C 2.793 178.887 176.094 0.000 0.000 1.064 122 V CA 3.056 65.357 62.300 0.002 0.000 1.066 122 V CB -1.344 30.466 31.823 -0.022 0.000 0.667 122 V HN 1.066 nan 8.190 nan 0.000 0.461 123 T N -1.496 113.057 114.554 -0.003 0.000 2.995 123 T HA 0.123 4.475 4.350 0.003 0.000 0.269 123 T C 1.974 176.674 174.700 0.001 0.000 1.091 123 T CA 1.190 63.289 62.100 -0.001 0.000 1.128 123 T CB -0.501 68.366 68.868 -0.002 0.000 0.891 123 T HN 0.862 nan 8.240 nan 0.000 0.492 124 A N 1.833 124.651 122.820 -0.002 0.000 2.084 124 A HA 0.070 4.391 4.320 0.003 0.000 0.221 124 A C 2.277 179.851 177.584 -0.016 0.000 1.161 124 A CA 1.387 53.418 52.037 -0.011 0.000 0.653 124 A CB -0.895 18.095 19.000 -0.015 0.000 0.802 124 A HN 0.600 nan 8.150 nan 0.000 0.457 125 M N -0.676 118.924 119.600 0.001 0.000 2.618 125 M HA 0.137 4.618 4.480 0.003 0.000 0.240 125 M C 0.922 177.227 176.300 0.009 0.000 1.123 125 M CA 0.438 55.747 55.300 0.014 0.000 1.060 125 M CB -0.138 32.484 32.600 0.037 0.000 1.535 125 M HN 0.331 nan 8.290 nan 0.000 0.507 126 L N -0.248 120.976 121.223 0.001 0.000 2.558 126 L HA 0.022 4.364 4.340 0.003 0.000 0.225 126 L C 1.081 177.945 176.870 -0.010 0.000 1.128 126 L CA -0.141 54.704 54.840 0.007 0.000 0.868 126 L CB -0.495 41.575 42.059 0.017 0.000 1.006 126 L HN 0.250 nan 8.230 nan 0.000 0.454 127 N N 1.527 120.186 118.700 -0.067 0.000 2.400 127 N HA 0.017 4.759 4.740 0.003 0.000 0.267 127 N C 0.230 175.592 175.510 -0.247 0.000 1.208 127 N CA 0.413 53.308 53.050 -0.257 0.000 0.951 127 N CB 0.666 38.971 38.487 -0.305 0.000 1.227 127 N HN 0.259 nan 8.380 nan 0.000 0.488 128 L N 3.394 124.502 121.223 -0.192 0.000 2.769 128 L HA 0.162 4.504 4.340 0.003 0.000 0.240 128 L C 0.727 177.577 176.870 -0.032 0.000 1.163 128 L CA -0.108 54.695 54.840 -0.063 0.000 0.962 128 L CB -0.201 41.863 42.059 0.009 0.000 1.258 128 L HN 0.604 nan 8.230 nan 0.000 0.513 129 H N -4.104 114.995 119.070 0.049 0.000 2.681 129 H HA 0.255 4.812 4.556 0.003 0.000 0.268 129 H C 0.825 176.185 175.328 0.053 0.000 0.967 129 H CA -0.236 55.833 56.048 0.035 0.000 1.233 129 H CB -0.015 29.758 29.762 0.018 0.000 1.445 129 H HN -0.040 nan 8.280 nan 0.000 0.494 130 S N 1.200 116.876 115.700 -0.040 0.000 2.405 130 S HA 0.399 4.870 4.470 0.003 0.000 0.291 130 S C 1.112 175.807 174.600 0.158 0.000 1.137 130 S CA 0.162 58.407 58.200 0.074 0.000 1.061 130 S CB 0.333 63.530 63.200 -0.004 0.000 1.001 130 S HN 0.917 nan 8.310 nan 0.000 0.507 131 G N 3.411 112.305 108.800 0.157 0.000 2.180 131 G HA2 -0.310 3.651 3.960 0.003 0.000 0.263 131 G HA3 -0.310 3.651 3.960 0.003 0.000 0.263 131 G C 0.362 175.385 174.900 0.205 0.000 0.989 131 G CA 0.649 45.873 45.100 0.207 0.000 0.692 131 G HN 0.853 nan 8.290 nan 0.000 0.526 132 T N -2.718 111.907 114.554 0.118 0.000 2.788 132 T HA 0.562 4.914 4.350 0.003 0.000 0.287 132 T C 0.131 174.770 174.700 -0.102 0.000 1.007 132 T CA 0.235 62.305 62.100 -0.051 0.000 1.005 132 T CB 1.875 70.739 68.868 -0.007 0.000 1.012 132 T HN 0.580 nan 8.240 nan 0.000 0.530 133 Q N 0.202 119.905 119.800 -0.163 0.000 2.322 133 Q HA 0.319 4.661 4.340 0.003 0.000 0.265 133 Q C -0.869 175.072 176.000 -0.097 0.000 0.985 133 Q CA -0.830 54.900 55.803 -0.122 0.000 0.849 133 Q CB 0.982 29.633 28.738 -0.145 0.000 1.274 133 Q HN 0.558 nan 8.270 nan 0.000 0.449 134 K N 1.620 121.970 120.400 -0.082 0.000 2.524 134 K HA -0.063 4.259 4.320 0.003 0.000 0.279 134 K C 1.166 177.714 176.600 -0.086 0.000 0.993 134 K CA 0.953 57.179 56.287 -0.101 0.000 1.030 134 K CB 0.574 33.013 32.500 -0.103 0.000 0.891 134 K HN 0.771 nan 8.250 nan 0.000 0.488 135 T N -0.253 114.241 114.554 -0.100 0.000 2.985 135 T HA -0.072 4.280 4.350 0.003 0.000 0.266 135 T C 0.604 175.366 174.700 0.103 0.000 1.076 135 T CA 0.598 62.703 62.100 0.008 0.000 1.135 135 T CB -0.328 68.590 68.868 0.084 0.000 0.890 135 T HN 0.792 nan 8.240 nan 0.000 0.480 136 H N -1.253 117.808 119.070 -0.015 0.000 2.932 136 H HA 0.561 5.119 4.556 0.003 0.000 0.307 136 H C -1.551 173.771 175.328 -0.009 0.000 1.391 136 H CA -1.003 55.038 56.048 -0.012 0.000 1.130 136 H CB 0.757 30.513 29.762 -0.009 0.000 1.836 136 H HN 0.033 nan 8.280 nan 0.000 0.522 137 E N 0.757 121.015 120.200 0.098 0.000 2.415 137 E HA 0.061 4.412 4.350 0.003 0.000 0.263 137 E C 0.047 176.657 176.600 0.017 0.000 0.995 137 E CA 0.813 57.232 56.400 0.032 0.000 0.915 137 E CB 0.009 29.744 29.700 0.058 0.000 0.951 137 E HN 0.652 nan 8.360 nan 0.000 0.449 138 N N 1.347 120.018 118.700 -0.048 0.000 2.936 138 N HA -0.155 4.587 4.740 0.003 0.000 0.236 138 N C 0.103 175.530 175.510 -0.138 0.000 0.930 138 N CA 1.339 54.362 53.050 -0.045 0.000 0.966 138 N CB -1.623 36.881 38.487 0.029 0.000 1.090 138 N HN 0.511 nan 8.380 nan 0.000 0.592 139 G N -0.729 107.825 108.800 -0.409 0.000 2.547 139 G HA2 0.698 4.659 3.960 0.003 0.000 0.291 139 G HA3 0.698 4.659 3.960 0.003 0.000 0.291 139 G C 0.305 175.023 174.900 -0.303 0.000 1.211 139 G CA 0.220 44.923 45.100 -0.662 0.000 0.950 139 G HN 0.402 nan 8.290 nan 0.000 0.504 140 A N -0.791 121.915 122.820 -0.191 0.000 2.296 140 A HA 0.697 5.019 4.320 0.003 0.000 0.264 140 A C 1.030 178.566 177.584 -0.080 0.000 1.097 140 A CA 0.295 52.285 52.037 -0.078 0.000 0.811 140 A CB -0.041 18.950 19.000 -0.016 0.000 1.072 140 A HN 1.380 nan 8.150 nan 0.000 0.495 141 G N -0.416 108.363 108.800 -0.035 0.000 2.527 141 G HA2 0.414 4.376 3.960 0.003 0.000 0.248 141 G HA3 0.414 4.376 3.960 0.003 0.000 0.248 141 G C 0.037 174.912 174.900 -0.042 0.000 1.231 141 G CA -0.486 44.588 45.100 -0.042 0.000 0.838 141 G HN 0.822 nan 8.290 nan 0.000 0.570 142 K N 2.058 122.417 120.400 -0.068 0.000 2.379 142 K HA 0.212 4.534 4.320 0.003 0.000 0.284 142 K C -2.031 174.540 176.600 -0.048 0.000 1.044 142 K CA -1.087 55.163 56.287 -0.062 0.000 0.974 142 K CB 0.538 32.982 32.500 -0.093 0.000 0.962 142 K HN 0.168 nan 8.250 nan 0.000 0.474 143 P HA 0.048 nan 4.420 nan 0.000 0.272 143 P C -0.320 176.999 177.300 0.031 0.000 1.230 143 P CA -0.219 62.894 63.100 0.022 0.000 0.788 143 P CB 0.463 32.178 31.700 0.024 0.000 0.949 144 I N 1.944 122.566 120.570 0.087 0.000 2.752 144 I HA 0.013 4.184 4.170 0.003 0.000 0.289 144 I C 1.067 177.228 176.117 0.074 0.000 1.197 144 I CA 1.087 62.452 61.300 0.109 0.000 1.432 144 I CB -0.245 37.857 38.000 0.169 0.000 1.359 144 I HN 0.467 nan 8.210 nan 0.000 0.571 145 Q N 5.064 124.901 119.800 0.062 0.000 2.756 145 Q HA 0.704 5.045 4.340 0.003 0.000 0.295 145 Q C -0.544 175.488 176.000 0.054 0.000 0.903 145 Q CA -0.656 55.180 55.803 0.054 0.000 0.768 145 Q CB 2.064 30.818 28.738 0.027 0.000 1.472 145 Q HN 0.840 nan 8.270 nan 0.000 0.416 146 G N 0.430 109.266 108.800 0.060 0.000 2.409 146 G HA2 -0.063 3.898 3.960 0.003 0.000 0.421 146 G HA3 -0.063 3.898 3.960 0.003 0.000 0.421 146 G C -0.944 174.028 174.900 0.118 0.000 1.259 146 G CA -0.478 44.662 45.100 0.067 0.000 1.011 146 G HN 0.821 nan 8.290 nan 0.000 0.497 147 S N 0.776 116.579 115.700 0.172 0.000 2.558 147 S HA 0.404 4.875 4.470 0.003 0.000 0.293 147 S C 0.541 175.296 174.600 0.258 0.000 1.292 147 S CA 1.037 59.353 58.200 0.193 0.000 1.063 147 S CB 0.109 63.533 63.200 0.373 0.000 0.831 147 S HN 1.229 nan 8.310 nan 0.000 0.499 148 N N 0.368 119.112 118.700 0.074 0.000 2.455 148 N HA 0.718 5.459 4.740 0.003 0.000 0.278 148 N C -1.565 174.025 175.510 0.133 0.000 1.291 148 N CA -0.953 52.162 53.050 0.108 0.000 0.780 148 N CB 0.943 39.530 38.487 0.167 0.000 1.520 148 N HN 0.425 nan 8.380 nan 0.000 0.486 149 F N 0.636 120.505 119.950 -0.135 0.000 2.689 149 F HA 0.402 4.930 4.527 0.003 0.000 0.332 149 F C -1.615 174.070 175.800 -0.192 0.000 1.209 149 F CA -0.342 57.637 58.000 -0.035 0.000 1.028 149 F CB 1.225 40.233 39.000 0.013 0.000 1.291 149 F HN 0.562 nan 8.300 nan 0.000 0.500 150 H N 6.904 125.775 119.070 -0.332 0.000 2.539 150 H HA 0.485 5.043 4.556 0.003 0.000 0.332 150 H C -1.581 173.567 175.328 -0.299 0.000 1.031 150 H CA -0.481 55.433 56.048 -0.223 0.000 1.206 150 H CB 2.255 31.988 29.762 -0.049 0.000 1.446 150 H HN 0.655 nan 8.280 nan 0.000 0.496 151 F N 5.198 125.001 119.950 -0.245 0.000 2.608 151 F HA 0.478 5.007 4.527 0.003 0.000 0.309 151 F C -2.058 173.902 175.800 0.267 0.000 1.103 151 F CA -1.061 56.867 58.000 -0.121 0.000 0.954 151 F CB 1.533 40.299 39.000 -0.390 0.000 1.267 151 F HN 0.410 nan 8.300 nan 0.000 0.444 152 F N 3.001 122.488 119.950 -0.772 0.000 2.645 152 F HA 0.973 5.501 4.527 0.001 0.000 0.310 152 F C -1.694 173.793 175.800 -0.522 0.000 1.102 152 F CA -0.946 56.807 58.000 -0.411 0.000 0.952 152 F CB 1.418 40.413 39.000 -0.009 0.000 1.326 152 F HN 0.773 nan 8.300 nan 0.000 0.456 153 A N 1.811 124.596 122.820 -0.058 0.000 2.520 153 A HA 0.788 5.110 4.320 0.003 0.000 0.298 153 A C -2.157 175.535 177.584 0.180 0.000 1.051 153 A CA -0.830 51.190 52.037 -0.029 0.000 0.690 153 A CB 1.776 20.804 19.000 0.047 0.000 1.281 153 A HN 1.020 nan 8.150 nan 0.000 0.402 154 V N 1.137 121.155 119.914 0.174 0.000 2.531 154 V HA 0.870 4.991 4.120 0.003 0.000 0.301 154 V C 0.483 176.638 176.094 0.101 0.000 1.034 154 V CA 0.284 62.668 62.300 0.140 0.000 0.865 154 V CB 1.675 33.621 31.823 0.206 0.000 0.995 154 V HN 1.576 nan 8.190 nan 0.000 0.424 155 G N 2.084 110.937 108.800 0.089 0.000 2.692 155 G HA2 0.538 4.500 3.960 0.003 0.000 0.291 155 G HA3 0.538 4.500 3.960 0.003 0.000 0.291 155 G C 0.349 175.318 174.900 0.115 0.000 1.423 155 G CA 0.057 45.205 45.100 0.079 0.000 0.843 155 G HN 0.901 nan 8.290 nan 0.000 0.486 156 G N -1.002 107.853 108.800 0.092 0.000 3.088 156 G HA2 0.462 4.424 3.960 0.003 0.000 0.212 156 G HA3 0.462 4.424 3.960 0.003 0.000 0.212 156 G C 0.357 175.340 174.900 0.138 0.000 1.173 156 G CA 0.726 45.900 45.100 0.122 0.000 0.779 156 G HN 0.916 nan 8.290 nan 0.000 0.540 157 E N -0.967 119.259 120.200 0.044 0.000 2.437 157 E HA 0.362 4.714 4.350 0.003 0.000 0.280 157 E C -3.287 172.914 176.600 -0.665 0.000 1.044 157 E CA -2.278 53.980 56.400 -0.237 0.000 0.826 157 E CB 0.746 30.345 29.700 -0.168 0.000 1.358 157 E HN -0.163 nan 8.360 nan 0.000 0.459 158 P HA -0.003 nan 4.420 nan 0.000 0.267 158 P C -0.425 176.603 177.300 -0.453 0.000 1.200 158 P CA -0.385 62.143 63.100 -0.953 0.000 0.772 158 P CB 0.266 31.515 31.700 -0.751 0.000 0.855 159 L N 2.885 123.913 121.223 -0.326 0.000 2.499 159 L HA 0.031 4.372 4.340 0.003 0.000 0.273 159 L C 0.203 176.876 176.870 -0.328 0.000 1.195 159 L CA 0.708 55.403 54.840 -0.240 0.000 0.882 159 L CB -0.397 41.562 42.059 -0.167 0.000 1.133 159 L HN 0.330 nan 8.230 nan 0.000 0.483 160 E N 5.610 125.658 120.200 -0.254 0.000 2.259 160 E HA 0.451 4.803 4.350 0.003 0.000 0.281 160 E C -0.997 175.439 176.600 -0.273 0.000 1.027 160 E CA -0.328 55.920 56.400 -0.253 0.000 0.838 160 E CB 1.111 30.717 29.700 -0.156 0.000 1.066 160 E HN 0.545 nan 8.360 nan 0.000 0.401 161 L N 2.390 123.432 121.223 -0.301 0.000 2.333 161 L HA 0.431 4.772 4.340 0.003 0.000 0.269 161 L C -0.415 176.468 176.870 0.021 0.000 1.010 161 L CA -1.072 53.630 54.840 -0.230 0.000 0.818 161 L CB 1.676 43.465 42.059 -0.449 0.000 1.306 161 L HN 0.407 nan 8.230 nan 0.000 0.430 162 Q N 0.870 120.750 119.800 0.134 0.000 2.333 162 Q HA 0.571 4.913 4.340 0.003 0.000 0.267 162 Q C -0.468 175.695 176.000 0.272 0.000 1.012 162 Q CA -0.373 55.558 55.803 0.213 0.000 0.824 162 Q CB 2.137 30.923 28.738 0.079 0.000 1.290 162 Q HN 0.691 nan 8.270 nan 0.000 0.449 163 G N 2.070 110.988 108.800 0.197 0.000 2.370 163 G HA2 0.560 4.522 3.960 0.003 0.000 0.272 163 G HA3 0.560 4.522 3.960 0.003 0.000 0.272 163 G C -1.107 173.655 174.900 -0.229 0.000 1.208 163 G CA -0.292 44.556 45.100 -0.419 0.000 0.856 163 G HN 0.507 nan 8.290 nan 0.000 0.500 164 V N 3.208 122.938 119.914 -0.305 0.000 2.808 164 V HA 0.496 4.617 4.120 0.003 0.000 0.308 164 V C -0.269 175.697 176.094 -0.213 0.000 1.099 164 V CA -0.644 61.550 62.300 -0.177 0.000 0.920 164 V CB 1.797 33.552 31.823 -0.114 0.000 1.014 164 V HN 0.669 nan 8.190 nan 0.000 0.425 165 L N 2.553 123.702 121.223 -0.123 0.000 2.362 165 L HA 0.692 5.033 4.340 0.003 0.000 0.271 165 L C 1.220 178.089 176.870 -0.002 0.000 1.002 165 L CA -0.578 54.222 54.840 -0.066 0.000 0.818 165 L CB 2.046 44.100 42.059 -0.008 0.000 1.298 165 L HN 0.739 nan 8.230 nan 0.000 0.420 166 A N 1.977 124.808 122.820 0.018 0.000 1.929 166 A HA -0.057 4.264 4.320 0.003 0.000 0.216 166 A C 0.785 178.431 177.584 0.104 0.000 1.176 166 A CA 1.328 53.395 52.037 0.050 0.000 0.628 166 A CB -0.263 18.770 19.000 0.056 0.000 0.816 166 A HN 0.719 nan 8.150 nan 0.000 0.444 167 N N -1.041 117.730 118.700 0.118 0.000 2.540 167 N HA 0.291 5.032 4.740 0.003 0.000 0.275 167 N C 0.003 175.566 175.510 0.088 0.000 1.053 167 N CA -0.763 52.367 53.050 0.135 0.000 0.876 167 N CB 0.882 39.482 38.487 0.188 0.000 1.284 167 N HN 0.283 nan 8.380 nan 0.000 0.518 168 Y N 2.733 123.046 120.300 0.022 0.000 2.497 168 Y HA 0.202 4.754 4.550 0.003 0.000 0.292 168 Y C 1.011 176.925 175.900 0.023 0.000 1.137 168 Y CA 0.828 58.940 58.100 0.020 0.000 1.285 168 Y CB 0.078 38.545 38.460 0.012 0.000 0.991 168 Y HN 0.377 nan 8.280 nan 0.000 0.556 169 R N 0.625 120.739 120.500 -0.643 0.000 2.356 169 R HA 0.163 4.505 4.340 0.003 0.000 0.234 169 R C -0.024 176.115 176.300 -0.268 0.000 0.929 169 R CA 0.144 55.919 56.100 -0.541 0.000 1.084 169 R CB -0.089 29.847 30.300 -0.607 0.000 1.105 169 R HN 0.146 nan 8.270 nan 0.000 0.515 170 T N 1.628 116.040 114.554 -0.237 0.000 2.888 170 T HA 0.061 4.413 4.350 0.003 0.000 0.301 170 T C 0.111 174.562 174.700 -0.416 0.000 1.001 170 T CA 0.231 62.104 62.100 -0.378 0.000 1.147 170 T CB 0.722 69.222 68.868 -0.614 0.000 0.931 170 T HN 0.037 nan 8.240 nan 0.000 0.541 171 K N 3.588 123.772 120.400 -0.359 0.000 2.206 171 K HA 0.226 4.547 4.320 0.003 0.000 0.268 171 K C -0.756 175.696 176.600 -0.247 0.000 1.111 171 K CA -0.320 55.836 56.287 -0.220 0.000 0.955 171 K CB 0.216 32.638 32.500 -0.130 0.000 1.406 171 K HN 0.515 nan 8.250 nan 0.000 0.427 172 Y N 3.345 123.625 120.300 -0.032 0.000 2.346 172 Y HA 0.118 4.669 4.550 0.003 0.000 0.330 172 Y C -1.380 174.511 175.900 -0.015 0.000 1.178 172 Y CA -1.970 56.115 58.100 -0.025 0.000 1.331 172 Y CB 0.079 38.520 38.460 -0.033 0.000 1.253 172 Y HN 0.508 nan 8.280 nan 0.000 0.529 173 P HA 0.280 nan 4.420 nan 0.000 0.276 173 P C -0.917 176.425 177.300 0.069 0.000 1.261 173 P CA -0.554 62.594 63.100 0.082 0.000 0.800 173 P CB 0.785 32.529 31.700 0.074 0.000 1.066 174 A N 0.899 123.744 122.820 0.042 0.000 2.425 174 A HA 0.154 4.475 4.320 0.003 0.000 0.242 174 A C 0.701 178.298 177.584 0.021 0.000 1.077 174 A CA 0.082 52.135 52.037 0.027 0.000 0.781 174 A CB -0.406 18.606 19.000 0.019 0.000 1.020 174 A HN 0.640 nan 8.150 nan 0.000 0.494 175 Q N -1.839 117.963 119.800 0.004 0.000 2.429 175 Q HA -0.144 4.197 4.340 0.003 0.000 0.232 175 Q C 0.202 176.189 176.000 -0.022 0.000 0.724 175 Q CA 1.634 57.433 55.803 -0.006 0.000 1.287 175 Q CB -2.856 25.887 28.738 0.009 0.000 1.429 175 Q HN 1.382 nan 8.270 nan 0.000 0.721 176 T N -3.210 111.327 114.554 -0.029 0.000 2.863 176 T HA 0.696 5.048 4.350 0.003 0.000 0.285 176 T C 0.078 174.697 174.700 -0.137 0.000 1.009 176 T CA -0.713 61.346 62.100 -0.069 0.000 0.989 176 T CB 2.672 71.534 68.868 -0.008 0.000 1.004 176 T HN -0.035 nan 8.240 nan 0.000 0.455 177 V N 4.027 123.759 119.914 -0.303 0.000 2.334 177 V HA 0.557 4.679 4.120 0.003 0.000 0.267 177 V C 0.845 176.931 176.094 -0.013 0.000 1.040 177 V CA -0.463 61.625 62.300 -0.353 0.000 0.866 177 V CB 0.088 31.334 31.823 -0.962 0.000 1.019 177 V HN 1.238 nan 8.190 nan 0.000 0.468 178 T N 3.316 117.913 114.554 0.072 0.000 2.926 178 T HA 0.673 5.025 4.350 0.003 0.000 0.289 178 T C -3.020 171.719 174.700 0.064 0.000 1.054 178 T CA -2.572 59.535 62.100 0.012 0.000 1.015 178 T CB 1.916 70.516 68.868 -0.448 0.000 1.167 178 T HN 0.320 nan 8.240 nan 0.000 0.526 179 P HA 0.203 nan 4.420 nan 0.000 0.262 179 P C -0.556 176.664 177.300 -0.133 0.000 1.199 179 P CA -0.101 62.723 63.100 -0.462 0.000 0.763 179 P CB 0.254 31.166 31.700 -1.314 0.000 0.790 180 K N 3.465 123.941 120.400 0.126 0.000 2.249 180 K HA 0.132 4.454 4.320 0.003 0.000 0.280 180 K C 0.148 176.879 176.600 0.218 0.000 1.033 180 K CA -0.270 56.108 56.287 0.151 0.000 0.946 180 K CB -0.204 32.385 32.500 0.148 0.000 1.005 180 K HN 0.441 nan 8.250 nan 0.000 0.469 181 N N 1.115 119.908 118.700 0.155 0.000 2.727 181 N HA -0.237 4.504 4.740 0.003 0.000 0.251 181 N C -1.045 174.601 175.510 0.226 0.000 1.040 181 N CA 0.134 53.276 53.050 0.153 0.000 0.712 181 N CB -0.831 37.721 38.487 0.110 0.000 0.912 181 N HN 0.637 nan 8.380 nan 0.000 0.545 182 A N 0.691 123.650 122.820 0.232 0.000 2.546 182 A HA 0.389 4.711 4.320 0.003 0.000 0.243 182 A C 1.115 178.862 177.584 0.271 0.000 1.063 182 A CA 1.007 53.213 52.037 0.283 0.000 0.757 182 A CB 0.241 19.355 19.000 0.190 0.000 0.991 182 A HN 0.455 nan 8.150 nan 0.000 0.503 183 T N -1.220 113.442 114.554 0.179 0.000 2.762 183 T HA 0.424 4.775 4.350 0.003 0.000 0.272 183 T C 1.023 175.469 174.700 -0.423 0.000 0.982 183 T CA 0.058 62.141 62.100 -0.027 0.000 1.013 183 T CB 0.529 69.357 68.868 -0.066 0.000 1.309 183 T HN 0.407 nan 8.240 nan 0.000 0.572 184 V N 1.203 120.758 119.914 -0.599 0.000 2.453 184 V HA -0.131 3.991 4.120 0.003 0.000 0.252 184 V C 1.936 177.775 176.094 -0.424 0.000 1.068 184 V CA 2.215 64.058 62.300 -0.762 0.000 1.070 184 V CB -0.689 30.882 31.823 -0.420 0.000 0.664 184 V HN 0.831 nan 8.190 nan 0.000 0.461 185 D N -0.908 119.346 120.400 -0.244 0.000 2.349 185 D HA 0.012 4.654 4.640 0.003 0.000 0.215 185 D C 2.136 178.390 176.300 -0.076 0.000 1.016 185 D CA 0.528 54.444 54.000 -0.140 0.000 0.870 185 D CB 0.320 41.051 40.800 -0.114 0.000 0.917 185 D HN 0.371 nan 8.370 nan 0.000 0.524 186 S N 0.760 116.440 115.700 -0.035 0.000 2.507 186 S HA -0.101 4.371 4.470 0.003 0.000 0.235 186 S C 1.731 176.351 174.600 0.033 0.000 0.988 186 S CA 0.617 58.873 58.200 0.092 0.000 0.944 186 S CB 0.045 63.376 63.200 0.218 0.000 0.762 186 S HN 0.374 nan 8.310 nan 0.000 0.526 187 Q N 0.355 120.153 119.800 -0.004 0.000 2.424 187 Q HA 0.023 4.365 4.340 0.003 0.000 0.204 187 Q C 1.584 177.570 176.000 -0.024 0.000 0.933 187 Q CA 0.381 56.183 55.803 -0.002 0.000 0.929 187 Q CB 0.200 28.944 28.738 0.010 0.000 1.037 187 Q HN 0.740 nan 8.270 nan 0.000 0.511 188 Q N -1.000 118.781 119.800 -0.033 0.000 3.083 188 Q HA 0.335 4.677 4.340 0.003 0.000 0.205 188 Q C -0.166 175.819 176.000 -0.025 0.000 1.165 188 Q CA -0.756 55.028 55.803 -0.032 0.000 0.365 188 Q CB 0.433 29.148 28.738 -0.038 0.000 5.649 188 Q HN -0.024 nan 8.270 nan 0.000 0.298 189 M N 2.121 121.703 119.600 -0.030 0.000 2.077 189 M HA 0.337 4.818 4.480 0.003 0.000 0.348 189 M C -1.136 175.135 176.300 -0.048 0.000 1.252 189 M CA 0.083 55.367 55.300 -0.027 0.000 1.096 189 M CB -0.071 32.513 32.600 -0.026 0.000 1.568 189 M HN 0.625 nan 8.290 nan 0.000 0.456 190 N N 1.560 120.230 118.700 -0.049 0.000 2.626 190 N HA 0.181 4.923 4.740 0.003 0.000 0.249 190 N C 0.756 176.167 175.510 -0.164 0.000 1.021 190 N CA -0.104 52.856 53.050 -0.149 0.000 0.886 190 N CB 1.091 39.425 38.487 -0.255 0.000 1.149 190 N HN 0.638 nan 8.380 nan 0.000 0.517 191 T N -0.393 114.093 114.554 -0.114 0.000 3.113 191 T HA -0.054 4.298 4.350 0.003 0.000 0.263 191 T C 0.778 175.435 174.700 -0.072 0.000 1.143 191 T CA 0.688 62.751 62.100 -0.063 0.000 1.090 191 T CB 0.010 68.852 68.868 -0.044 0.000 0.922 191 T HN 0.371 nan 8.240 nan 0.000 0.521 192 D N 1.054 121.353 120.400 -0.168 0.000 2.224 192 D HA -0.051 4.591 4.640 0.003 0.000 0.205 192 D C 0.433 176.716 176.300 -0.028 0.000 0.965 192 D CA 0.775 54.695 54.000 -0.134 0.000 0.852 192 D CB -0.290 40.390 40.800 -0.200 0.000 0.947 192 D HN 0.510 nan 8.370 nan 0.000 0.494 193 H N 1.401 120.509 119.070 0.064 0.000 3.198 193 H HA 0.275 4.832 4.556 0.002 0.000 0.255 193 H C -0.031 175.442 175.328 0.242 0.000 1.729 193 H CA 0.181 56.314 56.048 0.141 0.000 1.495 193 H CB -0.517 29.257 29.762 0.021 0.000 1.807 193 H HN -0.185 nan 8.280 nan 0.000 0.554 194 K N 1.140 121.715 120.400 0.291 0.000 2.221 194 K HA 0.761 5.082 4.320 0.003 0.000 0.258 194 K C -0.558 176.084 176.600 0.070 0.000 0.944 194 K CA -0.597 55.788 56.287 0.163 0.000 0.823 194 K CB 2.165 34.702 32.500 0.061 0.000 1.113 194 K HN 0.565 nan 8.250 nan 0.000 0.431 195 A N 1.064 123.809 122.820 -0.125 0.000 2.568 195 A HA 0.772 5.093 4.320 0.003 0.000 0.291 195 A C -1.452 175.878 177.584 -0.423 0.000 1.159 195 A CA -0.603 51.230 52.037 -0.340 0.000 0.679 195 A CB 1.107 19.641 19.000 -0.776 0.000 1.285 195 A HN 0.593 nan 8.150 nan 0.000 0.428 196 V N -1.942 117.680 119.914 -0.487 0.000 2.789 196 V HA 0.735 4.857 4.120 0.003 0.000 0.311 196 V C -0.691 174.913 176.094 -0.817 0.000 1.073 196 V CA -0.772 61.209 62.300 -0.531 0.000 0.921 196 V CB 1.535 33.149 31.823 -0.348 0.000 1.009 196 V HN 1.146 nan 8.190 nan 0.000 0.426 197 L N 4.833 125.575 121.223 -0.802 0.000 2.415 197 L HA 0.436 4.777 4.340 0.003 0.000 0.269 197 L C 0.650 177.261 176.870 -0.432 0.000 1.244 197 L CA 0.683 55.020 54.840 -0.837 0.000 1.113 197 L CB -0.682 41.023 42.059 -0.590 0.000 1.352 197 L HN 0.975 nan 8.230 nan 0.000 0.433 198 D N 0.544 120.754 120.400 -0.316 0.000 2.433 198 D HA 0.143 4.785 4.640 0.003 0.000 0.211 198 D C 0.183 176.531 176.300 0.080 0.000 1.114 198 D CA -0.105 53.860 54.000 -0.058 0.000 0.837 198 D CB 0.247 41.017 40.800 -0.050 0.000 0.984 198 D HN 0.196 nan 8.370 nan 0.000 0.505 199 K N 0.425 120.914 120.400 0.148 0.000 2.513 199 K HA 0.354 4.676 4.320 0.003 0.000 0.251 199 K C -1.923 174.795 176.600 0.197 0.000 0.939 199 K CA -0.615 55.785 56.287 0.189 0.000 0.793 199 K CB 2.166 34.792 32.500 0.211 0.000 1.241 199 K HN -0.135 nan 8.250 nan 0.000 0.431 200 D N 2.366 122.849 120.400 0.138 0.000 2.345 200 D HA 0.149 4.790 4.640 0.003 0.000 0.247 200 D C -0.231 176.148 176.300 0.133 0.000 1.108 200 D CA 0.785 54.867 54.000 0.138 0.000 0.894 200 D CB 0.449 41.312 40.800 0.105 0.000 1.203 200 D HN 0.699 nan 8.370 nan 0.000 0.430 201 N N 1.951 120.739 118.700 0.147 0.000 2.738 201 N HA -0.302 4.439 4.740 0.003 0.000 0.249 201 N C -0.449 175.121 175.510 0.099 0.000 1.047 201 N CA 0.437 53.559 53.050 0.119 0.000 0.707 201 N CB -0.748 37.792 38.487 0.088 0.000 0.937 201 N HN 0.434 nan 8.380 nan 0.000 0.545 202 A N -0.194 122.703 122.820 0.128 0.000 1.857 202 A HA 0.188 4.510 4.320 0.003 0.000 0.198 202 A C -0.337 177.203 177.584 -0.073 0.000 1.775 202 A CA 0.008 52.047 52.037 0.002 0.000 1.281 202 A CB 0.203 19.165 19.000 -0.064 0.000 1.355 202 A HN 0.284 nan 8.150 nan 0.000 0.417 203 Y N 1.772 122.110 120.300 0.064 0.000 2.454 203 Y HA 0.438 4.990 4.550 0.003 0.000 0.345 203 Y C -2.599 173.476 175.900 0.292 0.000 0.970 203 Y CA -2.890 55.282 58.100 0.120 0.000 1.204 203 Y CB 0.208 38.572 38.460 -0.159 0.000 1.122 203 Y HN 0.147 nan 8.280 nan 0.000 0.514 204 P HA -0.037 nan 4.420 nan 0.000 0.267 204 P C 0.883 178.324 177.300 0.236 0.000 1.205 204 P CA 0.191 63.401 63.100 0.184 0.000 0.765 204 P CB 1.086 32.792 31.700 0.010 0.000 0.828 205 V N 3.919 123.853 119.914 0.033 0.000 2.392 205 V HA -0.257 3.865 4.120 0.003 0.000 0.249 205 V C 2.017 178.020 176.094 -0.151 0.000 1.059 205 V CA 2.383 64.586 62.300 -0.162 0.000 1.051 205 V CB -1.367 30.203 31.823 -0.422 0.000 0.658 205 V HN 0.686 nan 8.190 nan 0.000 0.455 206 E N -1.149 118.958 120.200 -0.155 0.000 2.516 206 E HA -0.128 4.224 4.350 0.003 0.000 0.199 206 E C 1.764 178.243 176.600 -0.202 0.000 1.069 206 E CA 1.235 57.533 56.400 -0.171 0.000 0.876 206 E CB -0.355 29.300 29.700 -0.075 0.000 0.843 206 E HN 0.626 nan 8.360 nan 0.000 0.530 207 C N -0.541 118.596 119.300 -0.271 0.000 2.820 207 C HA 0.291 4.752 4.460 0.003 0.000 0.323 207 C C -0.017 174.506 174.990 -0.778 0.000 1.279 207 C CA -0.641 57.999 59.018 -0.630 0.000 1.790 207 C CB -0.701 26.455 27.740 -0.973 0.000 2.328 207 C HN 0.459 nan 8.230 nan 0.000 0.579 208 W N 0.613 121.868 121.300 -0.074 0.000 2.819 208 W HA 0.619 5.280 4.660 0.002 0.000 0.337 208 W C -0.523 175.929 176.519 -0.111 0.000 1.077 208 W CA -0.717 56.565 57.345 -0.104 0.000 1.226 208 W CB 1.062 30.429 29.460 -0.155 0.000 1.419 208 W HN -0.110 nan 8.180 nan 0.000 0.502 209 V N 0.270 120.221 119.914 0.062 0.000 2.914 209 V HA 0.709 4.831 4.120 0.003 0.000 0.314 209 V C -2.507 173.484 176.094 -0.171 0.000 1.084 209 V CA -3.454 58.806 62.300 -0.067 0.000 0.963 209 V CB 1.637 33.412 31.823 -0.081 0.000 1.025 209 V HN 0.322 nan 8.190 nan 0.000 0.432 210 P HA 0.087 nan 4.420 nan 0.000 0.266 210 P C -0.903 176.203 177.300 -0.323 0.000 1.195 210 P CA 0.444 63.230 63.100 -0.524 0.000 0.768 210 P CB 0.444 31.445 31.700 -1.166 0.000 0.838 211 D N 4.308 124.585 120.400 -0.205 0.000 2.380 211 D HA 0.130 4.771 4.640 0.003 0.000 0.230 211 D C -1.375 174.952 176.300 0.045 0.000 1.154 211 D CA -2.428 51.540 54.000 -0.053 0.000 0.859 211 D CB 0.709 41.484 40.800 -0.042 0.000 1.045 211 D HN 0.171 nan 8.370 nan 0.000 0.495 212 P HA -0.090 nan 4.420 nan 0.000 0.229 212 P C 1.008 178.356 177.300 0.080 0.000 1.160 212 P CA 0.490 63.689 63.100 0.165 0.000 0.777 212 P CB 0.170 31.960 31.700 0.149 0.000 0.814 213 S N -2.143 113.586 115.700 0.048 0.000 2.522 213 S HA 0.069 4.540 4.470 0.003 0.000 0.227 213 S C 1.095 175.705 174.600 0.016 0.000 0.986 213 S CA 0.287 58.502 58.200 0.024 0.000 0.929 213 S CB -0.344 62.864 63.200 0.014 0.000 0.769 213 S HN 0.128 nan 8.310 nan 0.000 0.529 214 K N 0.037 120.450 120.400 0.022 0.000 1.761 214 K HA 0.430 4.751 4.320 0.003 0.000 0.275 214 K C -0.417 176.200 176.600 0.027 0.000 0.950 214 K CA -0.813 55.479 56.287 0.007 0.000 0.951 214 K CB 0.124 32.613 32.500 -0.018 0.000 2.864 214 K HN -0.054 nan 8.250 nan 0.000 1.032 215 N N 1.573 120.280 118.700 0.012 0.000 2.747 215 N HA -0.206 4.535 4.740 0.003 0.000 0.249 215 N C 0.354 175.876 175.510 0.021 0.000 1.107 215 N CA 0.961 54.033 53.050 0.037 0.000 0.707 215 N CB -0.834 37.746 38.487 0.154 0.000 1.054 215 N HN 0.610 nan 8.380 nan 0.000 0.555 216 E N 0.254 120.454 120.200 -0.001 0.000 2.209 216 E HA -0.132 4.220 4.350 0.003 0.000 0.196 216 E C 0.970 177.565 176.600 -0.009 0.000 0.993 216 E CA 1.040 57.435 56.400 -0.009 0.000 0.819 216 E CB 0.062 29.755 29.700 -0.011 0.000 0.745 216 E HN 0.292 nan 8.360 nan 0.000 0.477 217 N N -0.254 118.441 118.700 -0.007 0.000 2.238 217 N HA 0.071 4.813 4.740 0.003 0.000 0.222 217 N C -1.516 173.999 175.510 0.010 0.000 1.133 217 N CA 0.088 53.138 53.050 0.001 0.000 0.854 217 N CB 0.953 39.438 38.487 -0.003 0.000 1.041 217 N HN -0.124 nan 8.380 nan 0.000 0.510 218 T N 0.269 114.829 114.554 0.011 0.000 2.912 218 T HA 0.472 4.824 4.350 0.003 0.000 0.299 218 T C -1.043 173.651 174.700 -0.010 0.000 1.052 218 T CA -0.739 61.378 62.100 0.028 0.000 0.996 218 T CB 1.614 70.514 68.868 0.053 0.000 1.070 218 T HN -0.092 nan 8.240 nan 0.000 0.465 219 R N 2.625 123.108 120.500 -0.029 0.000 2.387 219 R HA 0.519 4.861 4.340 0.003 0.000 0.314 219 R C -1.170 174.941 176.300 -0.316 0.000 0.958 219 R CA -0.741 55.231 56.100 -0.214 0.000 0.846 219 R CB 0.862 31.129 30.300 -0.055 0.000 1.147 219 R HN 0.805 nan 8.270 nan 0.000 0.447 220 Y N 0.030 119.913 120.300 -0.695 0.000 2.545 220 Y HA 0.808 5.361 4.550 0.004 0.000 0.348 220 Y C -1.307 173.912 175.900 -1.135 0.000 1.002 220 Y CA -1.949 55.723 58.100 -0.713 0.000 1.039 220 Y CB 1.489 39.842 38.460 -0.178 0.000 1.271 220 Y HN 0.332 nan 8.280 nan 0.000 0.467 221 F N 1.235 120.893 119.950 -0.486 0.000 2.588 221 F HA 0.781 5.309 4.527 0.002 0.000 0.318 221 F C 0.103 175.833 175.800 -0.116 0.000 1.155 221 F CA -1.055 56.751 58.000 -0.322 0.000 0.967 221 F CB 2.469 41.155 39.000 -0.524 0.000 1.236 221 F HN 0.957 nan 8.300 nan 0.000 0.455 222 G N 0.537 109.559 108.800 0.370 0.000 2.696 222 G HA2 0.644 4.605 3.960 0.003 0.000 0.295 222 G HA3 0.644 4.605 3.960 0.003 0.000 0.295 222 G C -1.728 173.353 174.900 0.301 0.000 1.398 222 G CA -0.887 44.429 45.100 0.360 0.000 0.920 222 G HN 0.463 nan 8.290 nan 0.000 0.492 223 T N 0.864 115.528 114.554 0.184 0.000 2.949 223 T HA 0.379 4.731 4.350 0.003 0.000 0.300 223 T C -1.553 173.392 174.700 0.408 0.000 0.988 223 T CA -0.271 61.998 62.100 0.282 0.000 0.993 223 T CB 1.128 70.119 68.868 0.204 0.000 0.984 223 T HN 0.487 nan 8.240 nan 0.000 0.442 224 Y N 2.994 123.551 120.300 0.428 0.000 2.330 224 Y HA 0.585 5.136 4.550 0.002 0.000 0.336 224 Y C -0.281 175.772 175.900 0.254 0.000 1.036 224 Y CA -0.387 57.972 58.100 0.433 0.000 1.125 224 Y CB 1.059 39.712 38.460 0.322 0.000 1.194 224 Y HN 0.544 nan 8.280 nan 0.000 0.469 225 T N 5.119 119.325 114.554 -0.580 0.000 2.812 225 T HA 0.640 4.992 4.350 0.003 0.000 0.282 225 T C -0.213 174.006 174.700 -0.803 0.000 0.990 225 T CA -0.604 61.203 62.100 -0.488 0.000 0.960 225 T CB 1.335 70.124 68.868 -0.131 0.000 0.948 225 T HN 0.948 nan 8.240 nan 0.000 0.438 226 G N 0.325 108.834 108.800 -0.484 0.000 2.448 226 G HA2 0.758 4.719 3.960 0.003 0.000 0.324 226 G HA3 0.758 4.719 3.960 0.003 0.000 0.324 226 G C -0.216 174.687 174.900 0.006 0.000 1.203 226 G CA -0.796 44.207 45.100 -0.161 0.000 0.954 226 G HN 1.089 nan 8.290 nan 0.000 0.480 227 G N 1.298 110.133 108.800 0.059 0.000 2.760 227 G HA2 0.230 4.192 3.960 0.003 0.000 0.540 227 G HA3 0.230 4.192 3.960 0.003 0.000 0.540 227 G C 0.388 175.316 174.900 0.046 0.000 1.476 227 G CA 0.226 45.358 45.100 0.053 0.000 0.949 227 G HN 0.846 nan 8.290 nan 0.000 0.633 228 E N 1.063 121.285 120.200 0.036 0.000 2.338 228 E HA -0.096 4.255 4.350 0.003 0.000 0.197 228 E C 0.764 177.369 176.600 0.008 0.000 1.007 228 E CA 1.004 57.413 56.400 0.015 0.000 0.849 228 E CB 0.061 29.758 29.700 -0.005 0.000 0.774 228 E HN 0.380 nan 8.360 nan 0.000 0.506 229 N N 0.912 119.620 118.700 0.014 0.000 2.214 229 N HA 0.105 4.847 4.740 0.003 0.000 0.214 229 N C -0.479 175.042 175.510 0.018 0.000 1.132 229 N CA -0.080 52.977 53.050 0.011 0.000 0.856 229 N CB 1.290 39.782 38.487 0.009 0.000 1.020 229 N HN -0.044 nan 8.380 nan 0.000 0.509 230 V N 3.633 123.562 119.914 0.024 0.000 2.485 230 V HA 0.084 4.205 4.120 0.003 0.000 0.287 230 V C -2.009 174.103 176.094 0.031 0.000 1.022 230 V CA -0.908 61.407 62.300 0.025 0.000 1.067 230 V CB 0.477 32.312 31.823 0.020 0.000 0.967 230 V HN -0.001 nan 8.190 nan 0.000 0.479 231 P HA 0.232 nan 4.420 nan 0.000 0.271 231 P C -2.554 174.759 177.300 0.023 0.000 1.226 231 P CA -1.209 61.904 63.100 0.022 0.000 0.765 231 P CB -0.036 31.672 31.700 0.013 0.000 0.835 232 P HA 0.098 nan 4.420 nan 0.000 0.271 232 P C -0.838 176.438 177.300 -0.039 0.000 1.220 232 P CA 0.179 63.295 63.100 0.026 0.000 0.768 232 P CB 0.470 32.207 31.700 0.060 0.000 0.848 233 V N 5.168 125.025 119.914 -0.095 0.000 2.376 233 V HA 0.368 4.490 4.120 0.003 0.000 0.287 233 V C -0.095 175.779 176.094 -0.367 0.000 1.015 233 V CA -0.355 61.825 62.300 -0.201 0.000 0.834 233 V CB 0.969 32.698 31.823 -0.157 0.000 1.001 233 V HN 0.377 nan 8.190 nan 0.000 0.428 234 L N 5.262 126.240 121.223 -0.408 0.000 2.376 234 L HA 0.620 4.962 4.340 0.003 0.000 0.275 234 L C -0.557 176.061 176.870 -0.419 0.000 0.987 234 L CA -0.607 53.991 54.840 -0.405 0.000 0.828 234 L CB 1.802 43.720 42.059 -0.234 0.000 1.249 234 L HN 0.593 nan 8.230 nan 0.000 0.409 235 H N 4.709 123.722 119.070 -0.095 0.000 2.463 235 H HA 0.634 5.192 4.556 0.004 0.000 0.332 235 H C -0.420 174.859 175.328 -0.082 0.000 1.127 235 H CA -0.492 55.511 56.048 -0.076 0.000 1.238 235 H CB 2.530 32.249 29.762 -0.071 0.000 1.478 235 H HN 0.538 nan 8.280 nan 0.000 0.499 236 I N -0.816 119.786 120.570 0.052 0.000 2.647 236 I HA 0.685 4.856 4.170 0.003 0.000 0.295 236 I C -0.588 175.522 176.117 -0.010 0.000 1.078 236 I CA -0.651 60.647 61.300 -0.004 0.000 1.048 236 I CB 2.788 40.776 38.000 -0.020 0.000 1.239 236 I HN 0.466 nan 8.210 nan 0.000 0.421 237 T N 2.483 117.016 114.554 -0.035 0.000 2.907 237 T HA 0.250 4.601 4.350 0.003 0.000 0.344 237 T C -0.932 173.736 174.700 -0.054 0.000 1.675 237 T CA -0.625 61.450 62.100 -0.041 0.000 1.076 237 T CB 1.263 70.105 68.868 -0.043 0.000 1.483 237 T HN 0.932 nan 8.240 nan 0.000 0.487 238 N N 1.162 119.832 118.700 -0.050 0.000 2.273 238 N HA 0.116 4.858 4.740 0.003 0.000 0.231 238 N C 0.893 176.377 175.510 -0.043 0.000 1.134 238 N CA 0.341 53.362 53.050 -0.049 0.000 0.856 238 N CB 0.274 38.731 38.487 -0.050 0.000 1.068 238 N HN 0.646 nan 8.380 nan 0.000 0.510 239 T N -4.712 109.814 114.554 -0.047 0.000 3.040 239 T HA 0.524 4.875 4.350 0.003 0.000 0.266 239 T C 0.451 175.120 174.700 -0.052 0.000 1.005 239 T CA -0.315 61.759 62.100 -0.044 0.000 0.906 239 T CB 0.125 68.968 68.868 -0.040 0.000 1.082 239 T HN 0.252 nan 8.240 nan 0.000 0.531 240 A N 1.394 124.175 122.820 -0.065 0.000 2.260 240 A HA 0.684 5.005 4.320 0.003 0.000 0.314 240 A C -0.101 177.432 177.584 -0.086 0.000 1.257 240 A CA -0.468 51.521 52.037 -0.079 0.000 0.871 240 A CB 0.631 19.572 19.000 -0.097 0.000 1.166 240 A HN 0.322 nan 8.150 nan 0.000 0.522 241 T N 2.065 116.576 114.554 -0.072 0.000 2.848 241 T HA 0.519 4.871 4.350 0.003 0.000 0.285 241 T C -0.261 174.402 174.700 -0.061 0.000 0.995 241 T CA -0.221 61.842 62.100 -0.062 0.000 0.970 241 T CB 1.507 70.355 68.868 -0.034 0.000 0.976 241 T HN 0.538 nan 8.240 nan 0.000 0.441 242 T N 2.760 117.277 114.554 -0.062 0.000 2.767 242 T HA 0.442 4.793 4.350 0.003 0.000 0.284 242 T C 0.275 174.990 174.700 0.025 0.000 0.973 242 T CA -0.478 61.593 62.100 -0.048 0.000 0.996 242 T CB 0.839 69.645 68.868 -0.103 0.000 0.927 242 T HN 0.341 nan 8.240 nan 0.000 0.456 243 V N 5.358 125.297 119.914 0.041 0.000 2.530 243 V HA 0.202 4.323 4.120 0.003 0.000 0.282 243 V C 1.038 177.199 176.094 0.111 0.000 1.048 243 V CA -0.127 62.216 62.300 0.070 0.000 0.997 243 V CB 0.983 32.840 31.823 0.057 0.000 0.987 243 V HN 0.847 nan 8.190 nan 0.000 0.477 244 L N 4.872 126.164 121.223 0.115 0.000 2.640 244 L HA 0.297 4.638 4.340 0.003 0.000 0.230 244 L C 0.395 177.319 176.870 0.091 0.000 1.123 244 L CA 0.072 54.992 54.840 0.133 0.000 0.900 244 L CB 0.041 42.182 42.059 0.136 0.000 1.146 244 L HN 0.476 nan 8.230 nan 0.000 0.484 245 L N 1.221 122.489 121.223 0.075 0.000 2.453 245 L HA 0.057 4.398 4.340 0.003 0.000 0.272 245 L C 0.343 177.238 176.870 0.041 0.000 1.182 245 L CA -0.418 54.453 54.840 0.053 0.000 0.858 245 L CB 0.146 42.234 42.059 0.048 0.000 1.120 245 L HN 0.162 nan 8.230 nan 0.000 0.474 246 D N 1.203 121.618 120.400 0.024 0.000 2.440 246 D HA 0.040 4.681 4.640 0.003 0.000 0.269 246 D C 0.707 177.012 176.300 0.010 0.000 1.249 246 D CA -0.509 53.497 54.000 0.009 0.000 1.055 246 D CB 0.516 41.314 40.800 -0.003 0.000 1.104 246 D HN 0.425 nan 8.370 nan 0.000 0.561 247 E N -1.211 118.990 120.200 0.002 0.000 2.219 247 E HA -0.171 4.181 4.350 0.003 0.000 0.198 247 E C 1.495 178.098 176.600 0.005 0.000 0.998 247 E CA 1.324 57.726 56.400 0.003 0.000 0.818 247 E CB -0.173 29.526 29.700 -0.002 0.000 0.741 247 E HN 0.375 nan 8.360 nan 0.000 0.477 248 Q N -1.055 118.747 119.800 0.004 0.000 2.319 248 Q HA 0.223 4.564 4.340 0.003 0.000 0.202 248 Q C 0.976 176.980 176.000 0.007 0.000 0.896 248 Q CA 0.699 56.504 55.803 0.004 0.000 0.942 248 Q CB 1.003 29.742 28.738 0.001 0.000 1.083 248 Q HN 0.330 nan 8.270 nan 0.000 0.510 249 G N 0.514 109.321 108.800 0.012 0.000 2.132 249 G HA2 -0.212 3.750 3.960 0.003 0.000 0.228 249 G HA3 -0.212 3.750 3.960 0.003 0.000 0.228 249 G C -0.155 174.755 174.900 0.017 0.000 1.000 249 G CA 0.162 45.272 45.100 0.017 0.000 0.693 249 G HN 0.187 nan 8.290 nan 0.000 0.515 250 V N 0.331 120.254 119.914 0.015 0.000 2.448 250 V HA 0.821 4.942 4.120 0.003 0.000 0.295 250 V C 1.042 177.151 176.094 0.024 0.000 1.025 250 V CA -0.134 62.175 62.300 0.015 0.000 0.859 250 V CB 1.544 33.371 31.823 0.007 0.000 0.988 250 V HN 0.706 nan 8.190 nan 0.000 0.431 251 G N 4.469 113.289 108.800 0.034 0.000 2.522 251 G HA2 0.584 4.545 3.960 0.003 0.000 0.304 251 G HA3 0.584 4.545 3.960 0.003 0.000 0.304 251 G C -2.855 172.072 174.900 0.046 0.000 1.210 251 G CA -1.750 43.379 45.100 0.048 0.000 0.960 251 G HN 0.544 nan 8.290 nan 0.000 0.497 252 P HA 0.071 nan 4.420 nan 0.000 0.262 252 P C -0.440 176.898 177.300 0.064 0.000 1.182 252 P CA 0.420 63.552 63.100 0.054 0.000 0.761 252 P CB 0.409 32.148 31.700 0.066 0.000 0.795 253 L N 4.089 125.345 121.223 0.055 0.000 2.272 253 L HA 0.302 4.643 4.340 0.003 0.000 0.289 253 L C -0.043 176.875 176.870 0.081 0.000 1.032 253 L CA -0.714 54.164 54.840 0.063 0.000 0.810 253 L CB 0.876 42.956 42.059 0.034 0.000 1.205 253 L HN 0.349 nan 8.230 nan 0.000 0.422 254 C N 3.699 123.072 119.300 0.121 0.000 2.383 254 C HA 0.167 4.629 4.460 0.003 0.000 0.350 254 C C 0.821 175.883 174.990 0.121 0.000 1.173 254 C CA -0.958 58.142 59.018 0.137 0.000 1.645 254 C CB -1.213 26.633 27.740 0.177 0.000 2.221 254 C HN 0.660 nan 8.230 nan 0.000 0.528 255 K N 2.461 122.922 120.400 0.101 0.000 2.368 255 K HA 0.392 4.713 4.320 0.003 0.000 0.282 255 K C 0.921 177.576 176.600 0.093 0.000 1.035 255 K CA 0.540 56.875 56.287 0.079 0.000 0.973 255 K CB 0.450 32.984 32.500 0.056 0.000 0.957 255 K HN 0.849 nan 8.250 nan 0.000 0.474 256 A N 3.731 126.594 122.820 0.072 0.000 2.872 256 A HA -0.190 4.132 4.320 0.003 0.000 0.273 256 A C -0.235 177.395 177.584 0.077 0.000 1.442 256 A CA 0.835 52.912 52.037 0.067 0.000 0.801 256 A CB -1.976 17.063 19.000 0.065 0.000 1.031 256 A HN 1.028 nan 8.150 nan 0.000 0.582 257 D N -1.544 118.923 120.400 0.111 0.000 2.708 257 D HA -0.142 4.500 4.640 0.003 0.000 0.236 257 D C -0.038 176.302 176.300 0.067 0.000 1.146 257 D CA 1.724 55.815 54.000 0.152 0.000 0.662 257 D CB -1.771 39.118 40.800 0.148 0.000 1.059 257 D HN 0.903 nan 8.370 nan 0.000 0.428 258 S N -0.146 115.586 115.700 0.054 0.000 2.557 258 S HA 0.633 5.104 4.470 0.003 0.000 0.291 258 S C -0.537 174.042 174.600 -0.035 0.000 1.116 258 S CA -0.799 57.375 58.200 -0.043 0.000 0.992 258 S CB 2.565 65.743 63.200 -0.038 0.000 1.028 258 S HN 0.256 nan 8.310 nan 0.000 0.484 259 L N 3.527 124.651 121.223 -0.166 0.000 2.322 259 L HA 0.639 4.981 4.340 0.003 0.000 0.281 259 L C -1.923 174.794 176.870 -0.254 0.000 1.014 259 L CA -0.350 54.421 54.840 -0.114 0.000 0.815 259 L CB 0.730 42.710 42.059 -0.132 0.000 1.247 259 L HN 0.636 nan 8.230 nan 0.000 0.421 260 Y N 4.459 124.703 120.300 -0.094 0.000 2.331 260 Y HA 0.571 5.122 4.550 0.002 0.000 0.338 260 Y C -0.062 175.733 175.900 -0.176 0.000 0.976 260 Y CA -0.690 57.340 58.100 -0.117 0.000 1.137 260 Y CB 1.837 40.247 38.460 -0.084 0.000 1.172 260 Y HN 0.468 nan 8.280 nan 0.000 0.478 261 V N 0.402 120.203 119.914 -0.189 0.000 2.459 261 V HA 0.855 4.977 4.120 0.003 0.000 0.295 261 V C -0.399 175.562 176.094 -0.222 0.000 1.029 261 V CA -0.665 61.357 62.300 -0.463 0.000 0.874 261 V CB 1.433 32.530 31.823 -1.210 0.000 0.985 261 V HN 0.682 nan 8.190 nan 0.000 0.438 262 S N 2.695 118.378 115.700 -0.030 0.000 2.548 262 S HA 0.992 5.464 4.470 0.003 0.000 0.286 262 S C -0.240 174.645 174.600 0.475 0.000 1.098 262 S CA -0.231 58.117 58.200 0.246 0.000 0.930 262 S CB 1.792 65.186 63.200 0.324 0.000 1.070 262 S HN 1.753 nan 8.310 nan 0.000 0.480 263 A N 1.416 124.566 122.820 0.549 0.000 2.589 263 A HA 0.812 5.134 4.320 0.003 0.000 0.296 263 A C -1.677 176.185 177.584 0.463 0.000 1.062 263 A CA -0.689 51.696 52.037 0.580 0.000 0.686 263 A CB 1.316 20.628 19.000 0.520 0.000 1.282 263 A HN 0.699 nan 8.150 nan 0.000 0.404 264 V N 1.609 121.766 119.914 0.405 0.000 2.623 264 V HA 0.534 4.655 4.120 0.003 0.000 0.304 264 V C -1.272 174.857 176.094 0.059 0.000 1.054 264 V CA -0.574 61.814 62.300 0.146 0.000 0.882 264 V CB 2.124 33.975 31.823 0.046 0.000 1.002 264 V HN 0.873 nan 8.190 nan 0.000 0.424 265 D N 4.738 125.139 120.400 0.002 0.000 2.656 265 D HA 0.355 4.997 4.640 0.003 0.000 0.303 265 D C -0.228 175.954 176.300 -0.196 0.000 1.199 265 D CA -0.080 53.846 54.000 -0.124 0.000 0.797 265 D CB 1.458 42.332 40.800 0.123 0.000 1.170 265 D HN 0.404 nan 8.370 nan 0.000 0.509 266 I N 1.234 121.645 120.570 -0.264 0.000 2.483 266 I HA -0.002 4.170 4.170 0.003 0.000 0.291 266 I C 1.529 177.551 176.117 -0.158 0.000 1.112 266 I CA -0.263 60.954 61.300 -0.138 0.000 1.350 266 I CB 0.724 38.623 38.000 -0.169 0.000 1.419 266 I HN 0.274 nan 8.210 nan 0.000 0.523 267 C N 4.812 124.148 119.300 0.060 0.000 2.495 267 C HA 0.335 4.796 4.460 0.003 0.000 0.275 267 C C 1.339 176.467 174.990 0.230 0.000 1.392 267 C CA 0.615 59.756 59.018 0.205 0.000 1.766 267 C CB -1.343 26.526 27.740 0.214 0.000 1.933 267 C HN 1.067 nan 8.230 nan 0.000 0.519 268 G N -0.525 108.445 108.800 0.282 0.000 2.332 268 G HA2 0.218 4.179 3.960 0.003 0.000 0.265 268 G HA3 0.218 4.179 3.960 0.003 0.000 0.265 268 G C -1.745 173.333 174.900 0.296 0.000 1.329 268 G CA -0.848 44.432 45.100 0.301 0.000 0.949 268 G HN 0.098 nan 8.290 nan 0.000 0.476 269 L N 0.519 121.809 121.223 0.111 0.000 2.307 269 L HA 0.618 4.959 4.340 0.003 0.000 0.284 269 L C -0.471 176.435 176.870 0.060 0.000 1.023 269 L CA -0.712 54.112 54.840 -0.027 0.000 0.810 269 L CB 1.789 43.718 42.059 -0.217 0.000 1.231 269 L HN 0.532 nan 8.230 nan 0.000 0.423 270 F N 2.370 122.292 119.950 -0.047 0.000 2.424 270 F HA 0.299 4.827 4.527 0.002 0.000 0.356 270 F C 0.250 176.014 175.800 -0.061 0.000 1.110 270 F CA -0.191 57.787 58.000 -0.036 0.000 1.161 270 F CB 0.987 39.980 39.000 -0.012 0.000 1.115 270 F HN 0.343 nan 8.300 nan 0.000 0.507 271 T N 6.644 120.744 114.554 -0.756 0.000 2.733 271 T HA 0.202 4.553 4.350 0.003 0.000 0.294 271 T C -0.004 174.160 174.700 -0.894 0.000 0.956 271 T CA -0.692 61.037 62.100 -0.617 0.000 0.987 271 T CB 0.152 68.805 68.868 -0.359 0.000 0.920 271 T HN 0.536 nan 8.240 nan 0.000 0.470 272 N N 1.838 120.216 118.700 -0.536 0.000 2.399 272 N HA 0.069 4.810 4.740 0.003 0.000 0.250 272 N C 1.539 176.927 175.510 -0.203 0.000 1.272 272 N CA -0.063 52.805 53.050 -0.303 0.000 0.928 272 N CB 0.847 39.297 38.487 -0.062 0.000 1.158 272 N HN 0.487 nan 8.380 nan 0.000 0.463 273 T N 0.336 114.823 114.554 -0.111 0.000 2.680 273 T HA -0.211 4.141 4.350 0.003 0.000 0.268 273 T C 1.901 176.559 174.700 -0.071 0.000 1.033 273 T CA 2.134 64.188 62.100 -0.077 0.000 1.152 273 T CB -0.308 68.540 68.868 -0.032 0.000 0.859 273 T HN 0.719 nan 8.240 nan 0.000 0.452 274 S N 0.256 115.920 115.700 -0.060 0.000 2.515 274 S HA 0.285 4.757 4.470 0.003 0.000 0.231 274 S C 1.940 176.501 174.600 -0.065 0.000 0.987 274 S CA 0.879 59.049 58.200 -0.050 0.000 0.936 274 S CB -0.271 62.908 63.200 -0.034 0.000 0.766 274 S HN 0.852 nan 8.310 nan 0.000 0.528 275 G N 1.032 109.776 108.800 -0.093 0.000 2.213 275 G HA2 -0.248 3.713 3.960 0.003 0.000 0.226 275 G HA3 -0.248 3.713 3.960 0.003 0.000 0.226 275 G C 0.278 175.113 174.900 -0.108 0.000 0.992 275 G CA 0.115 45.153 45.100 -0.103 0.000 0.632 275 G HN 1.247 nan 8.290 nan 0.000 0.511 276 T N -0.417 114.083 114.554 -0.091 0.000 2.930 276 T HA 0.563 4.914 4.350 0.003 0.000 0.306 276 T C 0.029 174.666 174.700 -0.105 0.000 1.045 276 T CA 0.341 62.392 62.100 -0.081 0.000 1.134 276 T CB 1.758 70.600 68.868 -0.044 0.000 0.961 276 T HN 0.530 nan 8.240 nan 0.000 0.545 277 Q N 1.614 121.344 119.800 -0.117 0.000 2.387 277 Q HA 0.501 4.842 4.340 0.003 0.000 0.273 277 Q C -0.682 175.241 176.000 -0.128 0.000 1.089 277 Q CA -1.047 54.668 55.803 -0.147 0.000 0.824 277 Q CB 2.366 30.973 28.738 -0.219 0.000 1.367 277 Q HN 0.850 nan 8.270 nan 0.000 0.443 278 Q N 0.313 120.067 119.800 -0.076 0.000 2.340 278 Q HA 0.354 4.696 4.340 0.003 0.000 0.276 278 Q C -1.416 174.576 176.000 -0.013 0.000 1.048 278 Q CA -0.851 54.921 55.803 -0.052 0.000 0.832 278 Q CB 1.263 30.056 28.738 0.091 0.000 1.373 278 Q HN 0.525 nan 8.270 nan 0.000 0.409 279 W N 1.836 123.191 121.300 0.092 0.000 2.257 279 W HA 0.173 4.835 4.660 0.003 0.000 0.337 279 W C 0.432 177.001 176.519 0.083 0.000 1.321 279 W CA 0.177 57.572 57.345 0.083 0.000 1.267 279 W CB 0.502 30.001 29.460 0.065 0.000 1.187 279 W HN 0.545 nan 8.180 nan 0.000 0.565 280 K N 2.652 123.265 120.400 0.355 0.000 2.206 280 K HA 0.719 5.041 4.320 0.003 0.000 0.264 280 K C -0.169 176.542 176.600 0.186 0.000 0.967 280 K CA -0.439 55.977 56.287 0.215 0.000 0.844 280 K CB 1.222 33.830 32.500 0.180 0.000 1.099 280 K HN 0.505 nan 8.250 nan 0.000 0.441 281 G N 3.043 111.919 108.800 0.127 0.000 2.569 281 G HA2 0.714 4.676 3.960 0.003 0.000 0.300 281 G HA3 0.714 4.676 3.960 0.003 0.000 0.300 281 G C -1.562 173.392 174.900 0.090 0.000 1.269 281 G CA -0.820 44.339 45.100 0.098 0.000 0.959 281 G HN 0.522 nan 8.290 nan 0.000 0.478 282 L N 0.476 121.759 121.223 0.099 0.000 2.371 282 L HA 0.467 4.809 4.340 0.003 0.000 0.262 282 L C -2.343 174.597 176.870 0.116 0.000 1.006 282 L CA -2.138 52.761 54.840 0.098 0.000 0.818 282 L CB 3.136 45.257 42.059 0.102 0.000 1.354 282 L HN 0.294 nan 8.230 nan 0.000 0.415 283 P HA 0.150 nan 4.420 nan 0.000 0.270 283 P C -1.332 176.075 177.300 0.178 0.000 1.223 283 P CA -0.301 62.901 63.100 0.170 0.000 0.785 283 P CB 0.526 32.337 31.700 0.186 0.000 0.923 284 R N 1.579 122.199 120.500 0.200 0.000 2.621 284 R HA 0.425 4.767 4.340 0.003 0.000 0.292 284 R C -1.566 174.771 176.300 0.063 0.000 0.969 284 R CA -0.840 55.304 56.100 0.072 0.000 0.887 284 R CB 0.875 31.160 30.300 -0.025 0.000 1.180 284 R HN 0.480 nan 8.270 nan 0.000 0.450 285 Y N 4.114 124.247 120.300 -0.279 0.000 2.361 285 Y HA 0.500 5.052 4.550 0.002 0.000 0.332 285 Y C -1.645 173.900 175.900 -0.592 0.000 1.101 285 Y CA -0.524 57.294 58.100 -0.469 0.000 1.137 285 Y CB 0.939 39.035 38.460 -0.607 0.000 1.207 285 Y HN 0.481 nan 8.280 nan 0.000 0.463 286 F N 4.607 123.918 119.950 -1.066 0.000 2.507 286 F HA 0.439 4.968 4.527 0.002 0.000 0.325 286 F C -0.766 174.361 175.800 -1.122 0.000 1.116 286 F CA -0.989 56.510 58.000 -0.835 0.000 0.930 286 F CB 1.982 40.724 39.000 -0.429 0.000 1.146 286 F HN 0.332 nan 8.300 nan 0.000 0.447 287 K N 4.194 124.277 120.400 -0.528 0.000 2.559 287 K HA 0.681 5.003 4.320 0.003 0.000 0.249 287 K C -1.792 174.742 176.600 -0.111 0.000 0.958 287 K CA -0.131 55.979 56.287 -0.295 0.000 0.901 287 K CB 0.587 33.023 32.500 -0.107 0.000 1.124 287 K HN 0.621 nan 8.250 nan 0.000 0.437 288 I N 3.125 123.645 120.570 -0.083 0.000 2.404 288 I HA 0.327 4.499 4.170 0.003 0.000 0.293 288 I C -0.266 175.843 176.117 -0.013 0.000 0.992 288 I CA -0.648 60.637 61.300 -0.025 0.000 1.149 288 I CB 2.369 40.354 38.000 -0.025 0.000 1.315 288 I HN 0.525 nan 8.210 nan 0.000 0.446 289 T N 7.065 121.644 114.554 0.040 0.000 2.795 289 T HA 0.685 5.036 4.350 0.003 0.000 0.282 289 T C -0.317 174.463 174.700 0.133 0.000 0.980 289 T CA -0.380 61.781 62.100 0.101 0.000 1.012 289 T CB 0.722 69.678 68.868 0.146 0.000 0.936 289 T HN 0.212 nan 8.240 nan 0.000 0.457 290 L N 3.503 124.814 121.223 0.146 0.000 2.354 290 L HA 0.734 5.076 4.340 0.003 0.000 0.269 290 L C 0.163 177.169 176.870 0.226 0.000 1.005 290 L CA -1.017 53.921 54.840 0.163 0.000 0.819 290 L CB 1.896 43.977 42.059 0.036 0.000 1.311 290 L HN 0.614 nan 8.230 nan 0.000 0.423 291 R N 0.455 121.038 120.500 0.137 0.000 2.795 291 R HA 0.624 4.966 4.340 0.003 0.000 0.275 291 R C -1.371 174.882 176.300 -0.077 0.000 0.981 291 R CA -1.086 54.919 56.100 -0.159 0.000 0.917 291 R CB 1.661 31.614 30.300 -0.577 0.000 1.202 291 R HN 0.355 nan 8.270 nan 0.000 0.469 292 K N 1.950 122.172 120.400 -0.297 0.000 2.297 292 K HA 0.198 4.519 4.320 0.003 0.000 0.286 292 K C -0.377 176.061 176.600 -0.270 0.000 1.053 292 K CA -0.305 55.719 56.287 -0.439 0.000 0.940 292 K CB 1.191 33.367 32.500 -0.538 0.000 1.019 292 K HN 0.427 nan 8.250 nan 0.000 0.475 293 R N 1.533 121.901 120.500 -0.221 0.000 2.599 293 R HA 0.191 4.532 4.340 0.003 0.000 0.295 293 R C -0.797 175.423 176.300 -0.134 0.000 0.963 293 R CA -0.365 55.649 56.100 -0.143 0.000 0.883 293 R CB 1.803 32.050 30.300 -0.089 0.000 1.171 293 R HN 0.558 nan 8.270 nan 0.000 0.450 294 S N 2.177 117.813 115.700 -0.107 0.000 2.565 294 S HA 0.509 4.980 4.470 0.003 0.000 0.274 294 S C -0.839 173.721 174.600 -0.066 0.000 1.309 294 S CA -0.359 57.788 58.200 -0.089 0.000 1.043 294 S CB 0.821 63.976 63.200 -0.075 0.000 0.939 294 S HN 0.346 nan 8.310 nan 0.000 0.504 295 V N 5.160 125.038 119.914 -0.059 0.000 2.888 295 V HA 0.395 4.517 4.120 0.003 0.000 0.309 295 V C -0.390 175.682 176.094 -0.036 0.000 1.114 295 V CA -1.111 61.163 62.300 -0.043 0.000 0.940 295 V CB 2.232 34.030 31.823 -0.041 0.000 1.021 295 V HN 0.831 nan 8.190 nan 0.000 0.426 296 K N 2.582 122.965 120.400 -0.028 0.000 2.448 296 K HA 0.221 4.543 4.320 0.003 0.000 0.278 296 K C -0.345 176.242 176.600 -0.022 0.000 1.009 296 K CA 0.301 56.574 56.287 -0.024 0.000 0.995 296 K CB 0.351 32.839 32.500 -0.019 0.000 0.917 296 K HN 0.652 nan 8.250 nan 0.000 0.481 297 N N 0.000 118.687 118.700 -0.021 0.000 1.763 297 N HA 0.000 4.742 4.740 0.003 0.000 0.220 297 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 297 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667