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 3c9i_1_B DATA FIRST_RESID 992 DATA SEQUENCE GALVPRGSHM ADPSLNNPVV IQATRLDASI LPRNVFSKSY LLYVIAQGTD DATA SEQUENCE VGAIAGKANE AGQGAYDAQV KNDEQDVELA DHEARIKQLR IDVDDHESRI DATA SEQUENCE TANTKAITAL NVRVTTAEGE IASLQTNVSA LDGRVTTAEN NISALQADYV DATA SEQUENCE SKTATTSQSL ASPLNVTTSY SVGGKKVVGA RQTGWTAATG TANKGVFDAD DATA SEQUENCE LTFAVSDTYT QSEIQAIANA LITERRRTKA MEDALRAHGL ID 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 992 G HA2 0.000 nan 3.960 nan 0.000 0.244 992 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 992 G C 0.000 174.903 174.900 0.005 0.000 0.946 992 G CA 0.000 45.103 45.100 0.005 0.000 0.502 993 A N 0.189 123.011 122.820 0.004 0.000 2.911 993 A HA 0.781 5.097 4.320 -0.007 0.000 0.202 993 A C 0.509 178.095 177.584 0.004 0.000 2.026 993 A CA -0.162 51.877 52.037 0.003 0.000 0.923 993 A CB -0.249 18.752 19.000 0.001 0.000 1.859 993 A HN 0.502 nan 8.150 nan 0.000 0.782 994 L N -0.480 120.744 121.223 0.002 0.000 2.490 994 L HA 0.237 4.573 4.340 -0.007 0.000 0.274 994 L C -0.179 176.694 176.870 0.005 0.000 1.201 994 L CA 0.776 55.617 54.840 0.003 0.000 0.869 994 L CB 0.618 42.678 42.059 0.000 0.000 1.123 994 L HN 0.225 nan 8.230 nan 0.000 0.484 995 V N 4.440 124.359 119.914 0.008 0.000 2.313 995 V HA 0.280 4.396 4.120 -0.007 0.000 0.262 995 V C -1.944 174.159 176.094 0.014 0.000 1.011 995 V CA -1.408 60.901 62.300 0.014 0.000 0.858 995 V CB 0.691 32.526 31.823 0.020 0.000 1.104 995 V HN 0.719 nan 8.190 nan 0.000 0.456 996 P HA 0.201 nan 4.420 nan 0.000 0.267 996 P C 0.113 177.421 177.300 0.013 0.000 1.200 996 P CA -0.382 62.721 63.100 0.005 0.000 0.772 996 P CB 0.452 32.149 31.700 -0.005 0.000 0.855 997 R N 1.359 121.867 120.500 0.013 0.000 2.537 997 R HA 0.398 4.734 4.340 -0.007 0.000 0.280 997 R C 0.934 177.248 176.300 0.022 0.000 1.058 997 R CA 0.369 56.483 56.100 0.023 0.000 1.057 997 R CB -0.527 29.784 30.300 0.019 0.000 0.973 997 R HN 0.710 nan 8.270 nan 0.000 0.438 998 G N 1.695 110.524 108.800 0.049 0.000 2.195 998 G HA2 -0.341 3.615 3.960 -0.007 0.000 0.246 998 G HA3 -0.341 3.615 3.960 -0.007 0.000 0.246 998 G C 0.003 174.893 174.900 -0.017 0.000 0.984 998 G CA 0.265 45.390 45.100 0.041 0.000 0.633 998 G HN 1.090 nan 8.290 nan 0.000 0.525 999 S N 0.277 115.973 115.700 -0.007 0.000 2.541 999 S HA 0.810 5.276 4.470 -0.007 0.000 0.283 999 S C -0.449 174.164 174.600 0.022 0.000 1.196 999 S CA 0.551 58.703 58.200 -0.079 0.000 1.062 999 S CB 1.713 64.888 63.200 -0.042 0.000 1.009 999 S HN 2.140 nan 8.310 nan 0.000 0.502 1000 H N -0.511 118.553 119.070 -0.009 0.000 2.947 1000 H HA 0.308 4.860 4.556 -0.007 0.000 0.273 1000 H C -1.063 174.258 175.328 -0.011 0.000 1.283 1000 H CA -0.919 55.126 56.048 -0.006 0.000 1.490 1000 H CB -0.360 29.403 29.762 0.002 0.000 1.935 1000 H HN 0.622 nan 8.280 nan 0.000 0.501 1001 M N 1.590 121.269 119.600 0.133 0.000 2.167 1001 M HA 0.422 4.897 4.480 -0.007 0.000 0.300 1001 M C 0.895 177.284 176.300 0.149 0.000 1.171 1001 M CA 0.148 55.486 55.300 0.063 0.000 1.171 1001 M CB 0.404 33.033 32.600 0.049 0.000 1.396 1001 M HN 0.892 nan 8.290 nan 0.000 0.466 1002 A N 1.688 124.527 122.820 0.031 0.000 2.584 1002 A HA -0.053 4.263 4.320 -0.007 0.000 0.239 1002 A C -0.154 177.561 177.584 0.218 0.000 1.043 1002 A CA 0.054 52.112 52.037 0.034 0.000 0.756 1002 A CB -0.308 18.549 19.000 -0.238 0.000 0.963 1002 A HN 0.730 nan 8.150 nan 0.000 0.511 1003 D N 4.090 124.665 120.400 0.291 0.000 2.441 1003 D HA 0.251 4.887 4.640 -0.007 0.000 0.221 1003 D C -1.146 175.323 176.300 0.282 0.000 1.156 1003 D CA -2.071 52.066 54.000 0.228 0.000 0.896 1003 D CB 0.940 41.829 40.800 0.148 0.000 1.028 1003 D HN 0.261 nan 8.370 nan 0.000 0.509 1004 P HA -0.185 nan 4.420 nan 0.000 0.221 1004 P C 1.187 178.423 177.300 -0.106 0.000 1.145 1004 P CA 0.762 63.865 63.100 0.004 0.000 0.795 1004 P CB 0.104 31.814 31.700 0.017 0.000 0.775 1005 S N -0.309 115.378 115.700 -0.022 0.000 2.469 1005 S HA -0.096 4.370 4.470 -0.007 0.000 0.238 1005 S C 2.007 176.584 174.600 -0.039 0.000 0.998 1005 S CA 0.549 58.727 58.200 -0.036 0.000 0.957 1005 S CB -1.630 61.561 63.200 -0.015 0.000 0.764 1005 S HN 0.106 nan 8.310 nan 0.000 0.514 1006 L N 1.338 122.556 121.223 -0.008 0.000 2.353 1006 L HA -0.035 4.301 4.340 -0.007 0.000 0.220 1006 L C 2.141 178.981 176.870 -0.049 0.000 1.133 1006 L CA 0.821 55.672 54.840 0.018 0.000 0.798 1006 L CB -0.524 41.615 42.059 0.135 0.000 0.922 1006 L HN 0.396 nan 8.230 nan 0.000 0.445 1007 N N -0.324 118.278 118.700 -0.162 0.000 2.405 1007 N HA -0.011 4.725 4.740 -0.007 0.000 0.175 1007 N C 0.176 175.620 175.510 -0.110 0.000 1.051 1007 N CA 0.155 53.096 53.050 -0.182 0.000 0.899 1007 N CB -0.091 38.189 38.487 -0.344 0.000 1.000 1007 N HN 0.438 nan 8.380 nan 0.000 0.451 1008 N N 3.364 122.010 118.700 -0.089 0.000 2.414 1008 N HA 0.037 4.773 4.740 -0.007 0.000 0.268 1008 N C -2.352 173.133 175.510 -0.041 0.000 1.286 1008 N CA -0.613 52.402 53.050 -0.059 0.000 0.896 1008 N CB 0.557 39.016 38.487 -0.046 0.000 1.093 1008 N HN 0.211 nan 8.380 nan 0.000 0.480 1009 P HA 0.135 nan 4.420 nan 0.000 0.284 1009 P C -0.432 176.857 177.300 -0.018 0.000 1.253 1009 P CA -0.344 62.741 63.100 -0.025 0.000 0.800 1009 P CB 1.273 32.959 31.700 -0.024 0.000 0.961 1010 V N 3.526 123.431 119.914 -0.013 0.000 2.583 1010 V HA 0.128 4.244 4.120 -0.007 0.000 0.287 1010 V C 0.490 176.578 176.094 -0.010 0.000 1.051 1010 V CA -0.207 62.087 62.300 -0.010 0.000 1.010 1010 V CB 1.434 33.253 31.823 -0.007 0.000 0.988 1010 V HN 0.292 nan 8.190 nan 0.000 0.478 1011 V N 6.350 126.258 119.914 -0.009 0.000 2.350 1011 V HA 0.396 4.512 4.120 -0.007 0.000 0.285 1011 V C 0.020 176.110 176.094 -0.007 0.000 1.014 1011 V CA -0.634 61.661 62.300 -0.009 0.000 0.831 1011 V CB 1.439 33.256 31.823 -0.009 0.000 1.000 1011 V HN 0.805 nan 8.190 nan 0.000 0.433 1012 I N 2.259 122.825 120.570 -0.006 0.000 2.598 1012 I HA 0.197 4.362 4.170 -0.007 0.000 0.284 1012 I C 1.048 177.162 176.117 -0.004 0.000 1.140 1012 I CA 0.316 61.613 61.300 -0.005 0.000 1.420 1012 I CB 0.577 38.574 38.000 -0.006 0.000 1.387 1012 I HN 0.495 nan 8.210 nan 0.000 0.553 1013 Q N 4.923 124.721 119.800 -0.002 0.000 2.408 1013 Q HA 0.279 4.615 4.340 -0.007 0.000 0.205 1013 Q C 0.859 176.858 176.000 -0.001 0.000 0.919 1013 Q CA 0.370 56.172 55.803 -0.002 0.000 0.932 1013 Q CB 0.062 28.799 28.738 -0.001 0.000 1.058 1013 Q HN 0.900 nan 8.270 nan 0.000 0.517 1014 A N 1.673 124.493 122.820 0.000 0.000 2.477 1014 A HA 0.263 4.579 4.320 -0.007 0.000 0.246 1014 A C 0.117 177.701 177.584 -0.001 0.000 1.078 1014 A CA -0.040 51.998 52.037 0.001 0.000 0.770 1014 A CB 0.166 19.168 19.000 0.003 0.000 1.011 1014 A HN 0.087 nan 8.150 nan 0.000 0.494 1015 T N 4.574 119.128 114.554 -0.001 0.000 2.901 1015 T HA 0.271 4.617 4.350 -0.007 0.000 0.301 1015 T C 0.586 175.284 174.700 -0.004 0.000 1.012 1015 T CA -0.506 61.592 62.100 -0.003 0.000 1.135 1015 T CB 0.189 69.055 68.868 -0.002 0.000 0.936 1015 T HN 0.675 nan 8.240 nan 0.000 0.539 1016 R N 2.701 123.197 120.500 -0.006 0.000 2.566 1016 R HA 0.041 4.377 4.340 -0.007 0.000 0.273 1016 R C -0.017 176.278 176.300 -0.008 0.000 0.981 1016 R CA -0.155 55.940 56.100 -0.009 0.000 1.091 1016 R CB -0.226 30.069 30.300 -0.010 0.000 0.924 1016 R HN 0.627 nan 8.270 nan 0.000 0.411 1017 L N 2.751 123.968 121.223 -0.009 0.000 2.477 1017 L HA 0.027 4.363 4.340 -0.007 0.000 0.272 1017 L C 0.788 177.652 176.870 -0.009 0.000 1.157 1017 L CA 0.411 55.247 54.840 -0.008 0.000 0.889 1017 L CB 0.338 42.391 42.059 -0.009 0.000 1.158 1017 L HN 0.572 nan 8.230 nan 0.000 0.473 1018 D N 3.168 123.562 120.400 -0.009 0.000 2.256 1018 D HA 0.223 4.859 4.640 -0.007 0.000 0.240 1018 D C 0.676 176.969 176.300 -0.012 0.000 1.062 1018 D CA -0.221 53.773 54.000 -0.010 0.000 0.832 1018 D CB 2.177 42.971 40.800 -0.010 0.000 1.135 1018 D HN 0.618 nan 8.370 nan 0.000 0.484 1019 A N 3.083 125.896 122.820 -0.011 0.000 1.958 1019 A HA -0.197 4.119 4.320 -0.007 0.000 0.221 1019 A C 2.002 179.573 177.584 -0.021 0.000 1.178 1019 A CA 1.645 53.675 52.037 -0.012 0.000 0.642 1019 A CB -0.387 18.609 19.000 -0.007 0.000 0.816 1019 A HN 0.598 nan 8.150 nan 0.000 0.453 1020 S N -0.544 115.145 115.700 -0.019 0.000 2.571 1020 S HA -0.076 4.390 4.470 -0.007 0.000 0.245 1020 S C 1.436 176.017 174.600 -0.032 0.000 0.976 1020 S CA 1.272 59.458 58.200 -0.024 0.000 0.954 1020 S CB -0.642 62.547 63.200 -0.018 0.000 0.756 1020 S HN 0.833 nan 8.310 nan 0.000 0.535 1021 I N -2.706 117.844 120.570 -0.033 0.000 4.057 1021 I HA 0.349 4.515 4.170 -0.007 0.000 0.334 1021 I C 0.112 176.190 176.117 -0.064 0.000 1.308 1021 I CA -0.189 61.088 61.300 -0.039 0.000 1.125 1021 I CB 0.073 38.059 38.000 -0.023 0.000 1.034 1021 I HN -0.001 nan 8.210 nan 0.000 0.401 1022 L N 2.223 123.400 121.223 -0.076 0.000 2.439 1022 L HA 0.384 4.720 4.340 -0.007 0.000 0.261 1022 L C -1.999 174.731 176.870 -0.234 0.000 1.153 1022 L CA -1.653 53.101 54.840 -0.142 0.000 0.808 1022 L CB -0.058 41.953 42.059 -0.081 0.000 1.126 1022 L HN -0.084 nan 8.230 nan 0.000 0.460 1023 P HA 0.118 nan 4.420 nan 0.000 0.252 1023 P C 0.041 177.144 177.300 -0.328 0.000 1.727 1023 P CA -0.325 62.487 63.100 -0.480 0.000 1.134 1023 P CB 0.505 31.689 31.700 -0.860 0.000 1.876 1024 R N 3.346 123.751 120.500 -0.159 0.000 2.105 1024 R HA -0.146 4.190 4.340 -0.007 0.000 0.239 1024 R C 1.243 177.525 176.300 -0.030 0.000 1.135 1024 R CA 1.803 57.862 56.100 -0.068 0.000 0.967 1024 R CB -0.931 29.346 30.300 -0.038 0.000 0.861 1024 R HN 0.206 nan 8.270 nan 0.000 0.442 1025 N N -0.344 118.330 118.700 -0.042 0.000 2.270 1025 N HA -0.107 4.629 4.740 -0.007 0.000 0.181 1025 N C 1.539 177.065 175.510 0.027 0.000 1.016 1025 N CA 1.450 54.496 53.050 -0.005 0.000 0.870 1025 N CB -0.166 38.314 38.487 -0.012 0.000 0.979 1025 N HN 0.289 nan 8.380 nan 0.000 0.431 1026 V N -1.379 118.544 119.914 0.014 0.000 3.174 1026 V HA 0.224 4.340 4.120 -0.007 0.000 0.254 1026 V C -0.057 176.253 176.094 0.361 0.000 1.120 1026 V CA 0.493 62.864 62.300 0.118 0.000 1.114 1026 V CB -0.233 31.634 31.823 0.072 0.000 0.756 1026 V HN -0.169 nan 8.190 nan 0.000 0.467 1027 F N 1.520 121.527 119.950 0.095 0.000 2.399 1027 F HA 0.676 5.199 4.527 -0.007 0.000 0.334 1027 F C 0.872 176.749 175.800 0.128 0.000 1.097 1027 F CA -1.171 56.933 58.000 0.172 0.000 1.076 1027 F CB 1.290 40.435 39.000 0.241 0.000 1.162 1027 F HN 0.095 nan 8.300 nan 0.000 0.495 1028 S N 1.439 117.322 115.700 0.304 0.000 2.606 1028 S HA 0.040 4.506 4.470 -0.007 0.000 0.257 1028 S C 1.405 176.122 174.600 0.195 0.000 1.327 1028 S CA -0.193 58.118 58.200 0.184 0.000 0.984 1028 S CB 0.767 64.037 63.200 0.116 0.000 0.941 1028 S HN 0.637 nan 8.310 nan 0.000 0.576 1029 K N 1.110 121.587 120.400 0.129 0.000 2.167 1029 K HA 0.154 4.470 4.320 -0.007 0.000 0.203 1029 K C 2.161 178.829 176.600 0.114 0.000 1.052 1029 K CA 1.640 57.992 56.287 0.109 0.000 0.956 1029 K CB -0.847 31.698 32.500 0.074 0.000 0.735 1029 K HN 0.462 nan 8.250 nan 0.000 0.451 1030 S N -0.196 115.575 115.700 0.118 0.000 2.383 1030 S HA -0.111 4.355 4.470 -0.007 0.000 0.227 1030 S C 1.498 176.210 174.600 0.187 0.000 1.026 1030 S CA 1.044 59.318 58.200 0.124 0.000 0.981 1030 S CB -0.504 62.752 63.200 0.095 0.000 0.818 1030 S HN 0.433 nan 8.310 nan 0.000 0.472 1031 Y N 1.454 121.774 120.300 0.033 0.000 2.373 1031 Y HA 0.105 4.651 4.550 -0.007 0.000 0.293 1031 Y C 1.809 177.775 175.900 0.110 0.000 1.129 1031 Y CA 0.299 58.397 58.100 -0.002 0.000 1.226 1031 Y CB -0.411 37.956 38.460 -0.154 0.000 1.000 1031 Y HN 0.100 nan 8.280 nan 0.000 0.549 1032 L N -0.276 121.007 121.223 0.099 0.000 2.056 1032 L HA -0.186 4.150 4.340 -0.007 0.000 0.207 1032 L C 2.244 179.128 176.870 0.022 0.000 1.078 1032 L CA 1.598 56.477 54.840 0.064 0.000 0.749 1032 L CB -0.879 41.250 42.059 0.117 0.000 0.901 1032 L HN 0.250 nan 8.230 nan 0.000 0.433 1033 L N -2.593 118.665 121.223 0.059 0.000 2.109 1033 L HA -0.236 4.100 4.340 -0.007 0.000 0.207 1033 L C 2.425 179.323 176.870 0.047 0.000 1.086 1033 L CA 1.030 55.899 54.840 0.048 0.000 0.760 1033 L CB -0.590 41.507 42.059 0.063 0.000 0.910 1033 L HN 0.291 nan 8.230 nan 0.000 0.437 1034 Y N 0.085 120.353 120.300 -0.054 0.000 2.200 1034 Y HA -0.197 4.349 4.550 -0.007 0.000 0.290 1034 Y C 2.338 178.166 175.900 -0.121 0.000 1.137 1034 Y CA 1.410 59.478 58.100 -0.054 0.000 1.163 1034 Y CB -0.265 38.207 38.460 0.020 0.000 0.988 1034 Y HN -0.172 nan 8.280 nan 0.000 0.518 1035 V N 0.331 120.251 119.914 0.010 0.000 2.407 1035 V HA -0.266 3.850 4.120 -0.007 0.000 0.248 1035 V C 2.346 178.391 176.094 -0.083 0.000 1.055 1035 V CA 1.893 64.144 62.300 -0.081 0.000 1.049 1035 V CB -0.756 30.927 31.823 -0.233 0.000 0.662 1035 V HN 0.557 nan 8.190 nan 0.000 0.455 1036 I N 0.593 121.122 120.570 -0.069 0.000 2.439 1036 I HA -0.048 4.117 4.170 -0.007 0.000 0.251 1036 I C 2.260 178.326 176.117 -0.085 0.000 1.139 1036 I CA 1.713 62.979 61.300 -0.057 0.000 1.438 1036 I CB -0.587 37.393 38.000 -0.033 0.000 1.085 1036 I HN 0.125 nan 8.210 nan 0.000 0.427 1037 A N 0.023 122.769 122.820 -0.124 0.000 1.855 1037 A HA -0.263 4.053 4.320 -0.007 0.000 0.215 1037 A C 2.410 179.872 177.584 -0.203 0.000 1.191 1037 A CA 1.752 53.695 52.037 -0.156 0.000 0.613 1037 A CB -1.031 17.857 19.000 -0.187 0.000 0.829 1037 A HN 0.646 nan 8.150 nan 0.000 0.442 1038 Q N -0.378 119.230 119.800 -0.320 0.000 2.297 1038 Q HA -0.122 4.214 4.340 -0.007 0.000 0.208 1038 Q C 1.832 177.752 176.000 -0.133 0.000 0.981 1038 Q CA 1.539 57.173 55.803 -0.281 0.000 0.876 1038 Q CB -0.457 28.077 28.738 -0.340 0.000 0.921 1038 Q HN 0.590 nan 8.270 nan 0.000 0.446 1039 G N -0.460 108.278 108.800 -0.102 0.000 2.403 1039 G HA2 -0.174 3.782 3.960 -0.007 0.000 0.216 1039 G HA3 -0.174 3.782 3.960 -0.007 0.000 0.216 1039 G C 1.294 176.162 174.900 -0.053 0.000 1.154 1039 G CA 1.044 46.110 45.100 -0.057 0.000 0.784 1039 G HN 0.363 nan 8.290 nan 0.000 0.538 1040 T N 1.214 115.729 114.554 -0.064 0.000 2.777 1040 T HA -0.056 4.290 4.350 -0.007 0.000 0.266 1040 T C 1.955 176.624 174.700 -0.051 0.000 1.040 1040 T CA 1.385 63.454 62.100 -0.052 0.000 1.141 1040 T CB -0.215 68.621 68.868 -0.053 0.000 0.868 1040 T HN 0.159 nan 8.240 nan 0.000 0.444 1041 D N 1.068 121.427 120.400 -0.069 0.000 2.097 1041 D HA -0.058 4.578 4.640 -0.007 0.000 0.195 1041 D C 2.316 178.591 176.300 -0.042 0.000 0.989 1041 D CA 0.623 54.587 54.000 -0.060 0.000 0.827 1041 D CB -0.790 39.961 40.800 -0.082 0.000 0.966 1041 D HN 0.155 nan 8.370 nan 0.000 0.456 1042 V N 1.146 121.035 119.914 -0.041 0.000 2.282 1042 V HA -0.243 3.873 4.120 -0.007 0.000 0.249 1042 V C 2.502 178.584 176.094 -0.020 0.000 1.057 1042 V CA 2.242 64.527 62.300 -0.025 0.000 1.032 1042 V CB -1.041 30.770 31.823 -0.020 0.000 0.645 1042 V HN 0.298 nan 8.190 nan 0.000 0.447 1043 G N -1.004 107.782 108.800 -0.022 0.000 2.402 1043 G HA2 -0.153 3.803 3.960 -0.007 0.000 0.216 1043 G HA3 -0.153 3.803 3.960 -0.007 0.000 0.216 1043 G C 1.746 176.636 174.900 -0.016 0.000 1.162 1043 G CA 0.964 46.054 45.100 -0.017 0.000 0.777 1043 G HN 0.628 nan 8.290 nan 0.000 0.539 1044 A N 0.779 123.587 122.820 -0.020 0.000 1.898 1044 A HA 0.116 4.431 4.320 -0.007 0.000 0.216 1044 A C 2.360 179.936 177.584 -0.014 0.000 1.181 1044 A CA 1.101 53.128 52.037 -0.017 0.000 0.620 1044 A CB -0.322 18.666 19.000 -0.021 0.000 0.819 1044 A HN 0.362 nan 8.150 nan 0.000 0.442 1045 I N -0.155 120.406 120.570 -0.015 0.000 2.454 1045 I HA -0.250 3.916 4.170 -0.007 0.000 0.254 1045 I C 2.835 178.948 176.117 -0.007 0.000 1.156 1045 I CA 0.873 62.166 61.300 -0.011 0.000 1.433 1045 I CB -0.256 37.737 38.000 -0.011 0.000 1.082 1045 I HN 0.357 nan 8.210 nan 0.000 0.432 1046 A N 0.939 123.754 122.820 -0.008 0.000 1.930 1046 A HA -0.063 4.253 4.320 -0.007 0.000 0.217 1046 A C 2.443 180.024 177.584 -0.006 0.000 1.175 1046 A CA 1.663 53.696 52.037 -0.007 0.000 0.627 1046 A CB -1.221 17.775 19.000 -0.008 0.000 0.815 1046 A HN 0.438 nan 8.150 nan 0.000 0.443 1047 G N -0.119 108.677 108.800 -0.007 0.000 2.402 1047 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.216 1047 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.216 1047 G C 1.645 176.543 174.900 -0.003 0.000 1.162 1047 G CA 1.429 46.525 45.100 -0.006 0.000 0.777 1047 G HN 0.503 nan 8.290 nan 0.000 0.539 1048 K N 1.192 121.591 120.400 -0.003 0.000 2.002 1048 K HA 0.117 4.432 4.320 -0.007 0.000 0.209 1048 K C 2.733 179.334 176.600 0.003 0.000 1.048 1048 K CA 1.597 57.884 56.287 -0.000 0.000 0.930 1048 K CB -0.835 31.665 32.500 -0.001 0.000 0.714 1048 K HN 0.161 nan 8.250 nan 0.000 0.438 1049 A N 1.108 123.929 122.820 0.002 0.000 1.908 1049 A HA -0.207 4.108 4.320 -0.007 0.000 0.218 1049 A C 1.924 179.511 177.584 0.005 0.000 1.181 1049 A CA 1.999 54.039 52.037 0.004 0.000 0.627 1049 A CB -0.740 18.261 19.000 0.002 0.000 0.818 1049 A HN 0.430 nan 8.150 nan 0.000 0.445 1050 N N -0.158 118.543 118.700 0.001 0.000 2.142 1050 N HA -0.134 4.602 4.740 -0.007 0.000 0.186 1050 N C 1.655 177.167 175.510 0.004 0.000 1.023 1050 N CA 1.623 54.672 53.050 -0.001 0.000 0.852 1050 N CB -0.388 38.095 38.487 -0.007 0.000 0.998 1050 N HN 0.683 nan 8.380 nan 0.000 0.424 1051 E N 0.837 121.041 120.200 0.006 0.000 2.106 1051 E HA -0.039 4.307 4.350 -0.007 0.000 0.192 1051 E C 1.981 178.593 176.600 0.020 0.000 0.984 1051 E CA 1.085 57.492 56.400 0.012 0.000 0.806 1051 E CB -0.071 29.634 29.700 0.009 0.000 0.750 1051 E HN 0.335 nan 8.360 nan 0.000 0.458 1052 A N 1.020 123.851 122.820 0.019 0.000 1.902 1052 A HA -0.089 4.227 4.320 -0.007 0.000 0.217 1052 A C 2.408 180.014 177.584 0.036 0.000 1.181 1052 A CA 1.646 53.698 52.037 0.024 0.000 0.623 1052 A CB -1.168 17.843 19.000 0.019 0.000 0.818 1052 A HN 0.364 nan 8.150 nan 0.000 0.443 1053 G N -0.861 107.959 108.800 0.033 0.000 2.446 1053 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.217 1053 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.217 1053 G C 1.616 176.560 174.900 0.073 0.000 1.168 1053 G CA 1.056 46.184 45.100 0.045 0.000 0.771 1053 G HN 0.616 nan 8.290 nan 0.000 0.551 1054 Q N -0.127 119.706 119.800 0.055 0.000 2.096 1054 Q HA -0.052 4.283 4.340 -0.007 0.000 0.204 1054 Q C 2.852 178.924 176.000 0.120 0.000 0.982 1054 Q CA 1.163 57.015 55.803 0.081 0.000 0.850 1054 Q CB -0.397 28.366 28.738 0.041 0.000 0.901 1054 Q HN 0.470 nan 8.270 nan 0.000 0.422 1055 G N 0.303 109.149 108.800 0.076 0.000 2.422 1055 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.218 1055 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.218 1055 G C 1.426 176.364 174.900 0.063 0.000 1.140 1055 G CA 0.777 45.913 45.100 0.061 0.000 0.775 1055 G HN 0.417 nan 8.290 nan 0.000 0.545 1056 A N -0.118 122.749 122.820 0.078 0.000 1.930 1056 A HA 0.024 4.340 4.320 -0.007 0.000 0.217 1056 A C 2.144 179.785 177.584 0.095 0.000 1.175 1056 A CA 1.513 53.592 52.037 0.072 0.000 0.627 1056 A CB -0.576 18.472 19.000 0.079 0.000 0.815 1056 A HN 0.485 nan 8.150 nan 0.000 0.443 1057 Y N 1.049 121.358 120.300 0.014 0.000 2.200 1057 Y HA -0.201 4.345 4.550 -0.007 0.000 0.290 1057 Y C 1.870 177.774 175.900 0.007 0.000 1.137 1057 Y CA 1.883 59.993 58.100 0.016 0.000 1.163 1057 Y CB -0.022 38.447 38.460 0.015 0.000 0.988 1057 Y HN 0.338 nan 8.280 nan 0.000 0.518 1058 D N 0.441 120.856 120.400 0.026 0.000 2.097 1058 D HA -0.211 4.425 4.640 -0.007 0.000 0.195 1058 D C 2.300 178.525 176.300 -0.125 0.000 0.989 1058 D CA 1.497 55.454 54.000 -0.071 0.000 0.827 1058 D CB -0.680 40.136 40.800 0.027 0.000 0.966 1058 D HN 0.501 nan 8.370 nan 0.000 0.456 1059 A N 1.078 123.854 122.820 -0.073 0.000 1.908 1059 A HA -0.260 4.056 4.320 -0.007 0.000 0.218 1059 A C 2.160 179.672 177.584 -0.120 0.000 1.181 1059 A CA 1.631 53.623 52.037 -0.075 0.000 0.627 1059 A CB -0.677 18.298 19.000 -0.042 0.000 0.818 1059 A HN 0.242 nan 8.150 nan 0.000 0.445 1060 Q N -0.608 119.101 119.800 -0.152 0.000 2.084 1060 Q HA -0.117 4.219 4.340 -0.007 0.000 0.202 1060 Q C 2.174 178.033 176.000 -0.234 0.000 0.978 1060 Q CA 1.621 57.314 55.803 -0.184 0.000 0.844 1060 Q CB -0.406 28.240 28.738 -0.154 0.000 0.898 1060 Q HN 0.492 nan 8.270 nan 0.000 0.426 1061 V N 1.468 121.166 119.914 -0.360 0.000 2.392 1061 V HA -0.276 3.840 4.120 -0.007 0.000 0.249 1061 V C 2.275 178.261 176.094 -0.181 0.000 1.059 1061 V CA 1.997 64.105 62.300 -0.320 0.000 1.051 1061 V CB -0.459 31.113 31.823 -0.417 0.000 0.658 1061 V HN 0.266 nan 8.190 nan 0.000 0.455 1062 K N 0.853 121.162 120.400 -0.152 0.000 2.097 1062 K HA -0.124 4.192 4.320 -0.007 0.000 0.205 1062 K C 1.821 178.363 176.600 -0.097 0.000 1.050 1062 K CA 1.459 57.685 56.287 -0.102 0.000 0.938 1062 K CB -0.471 31.981 32.500 -0.080 0.000 0.718 1062 K HN 0.394 nan 8.250 nan 0.000 0.442 1063 N N 1.430 120.065 118.700 -0.109 0.000 2.104 1063 N HA -0.142 4.593 4.740 -0.007 0.000 0.190 1063 N C 1.053 176.504 175.510 -0.098 0.000 1.024 1063 N CA 1.594 54.583 53.050 -0.102 0.000 0.853 1063 N CB -0.464 37.953 38.487 -0.117 0.000 1.008 1063 N HN 0.303 nan 8.380 nan 0.000 0.424 1064 D N 0.767 121.103 120.400 -0.106 0.000 2.123 1064 D HA -0.123 4.513 4.640 -0.007 0.000 0.196 1064 D C 1.787 178.043 176.300 -0.075 0.000 0.992 1064 D CA 1.013 54.961 54.000 -0.086 0.000 0.833 1064 D CB -0.239 40.511 40.800 -0.083 0.000 0.954 1064 D HN 0.351 nan 8.370 nan 0.000 0.455 1065 E N 0.246 120.400 120.200 -0.077 0.000 2.106 1065 E HA -0.102 4.244 4.350 -0.007 0.000 0.192 1065 E C 2.084 178.638 176.600 -0.078 0.000 0.984 1065 E CA 0.726 57.085 56.400 -0.068 0.000 0.806 1065 E CB -0.016 29.646 29.700 -0.062 0.000 0.750 1065 E HN 0.343 nan 8.360 nan 0.000 0.458 1066 Q N 0.116 119.866 119.800 -0.083 0.000 2.297 1066 Q HA -0.124 4.211 4.340 -0.007 0.000 0.204 1066 Q C 1.204 177.143 176.000 -0.101 0.000 0.962 1066 Q CA 0.882 56.629 55.803 -0.094 0.000 0.879 1066 Q CB 0.181 28.870 28.738 -0.081 0.000 0.947 1066 Q HN 0.216 nan 8.270 nan 0.000 0.462 1067 D N -0.176 120.173 120.400 -0.085 0.000 2.123 1067 D HA -0.100 4.536 4.640 -0.007 0.000 0.200 1067 D C 1.872 178.126 176.300 -0.077 0.000 0.976 1067 D CA 0.727 54.681 54.000 -0.076 0.000 0.831 1067 D CB 0.080 40.841 40.800 -0.064 0.000 0.974 1067 D HN 0.009 nan 8.370 nan 0.000 0.469 1068 V N 0.848 120.718 119.914 -0.074 0.000 2.343 1068 V HA -0.224 3.892 4.120 -0.007 0.000 0.247 1068 V C 2.407 178.443 176.094 -0.096 0.000 1.051 1068 V CA 1.839 64.099 62.300 -0.067 0.000 1.036 1068 V CB -0.406 31.385 31.823 -0.054 0.000 0.654 1068 V HN 0.232 nan 8.190 nan 0.000 0.451 1069 E N -0.031 120.084 120.200 -0.142 0.000 2.072 1069 E HA -0.195 4.151 4.350 -0.007 0.000 0.191 1069 E C 2.242 178.624 176.600 -0.363 0.000 0.985 1069 E CA 1.136 57.383 56.400 -0.255 0.000 0.801 1069 E CB -0.146 29.374 29.700 -0.299 0.000 0.750 1069 E HN 0.554 nan 8.360 nan 0.000 0.452 1070 L N 0.437 121.508 121.223 -0.253 0.000 2.079 1070 L HA -0.213 4.123 4.340 -0.007 0.000 0.210 1070 L C 2.595 179.425 176.870 -0.068 0.000 1.081 1070 L CA 1.233 55.972 54.840 -0.168 0.000 0.752 1070 L CB -0.407 41.597 42.059 -0.092 0.000 0.896 1070 L HN 0.245 nan 8.230 nan 0.000 0.433 1071 A N -0.381 122.403 122.820 -0.059 0.000 1.930 1071 A HA -0.271 4.045 4.320 -0.007 0.000 0.217 1071 A C 1.956 179.543 177.584 0.006 0.000 1.175 1071 A CA 1.981 54.006 52.037 -0.020 0.000 0.627 1071 A CB -0.567 18.419 19.000 -0.024 0.000 0.815 1071 A HN 0.467 nan 8.150 nan 0.000 0.443 1072 D N -1.384 119.015 120.400 -0.002 0.000 2.097 1072 D HA -0.185 4.451 4.640 -0.007 0.000 0.197 1072 D C 1.752 178.135 176.300 0.139 0.000 0.984 1072 D CA 1.452 55.481 54.000 0.050 0.000 0.826 1072 D CB -0.192 40.633 40.800 0.043 0.000 0.973 1072 D HN 0.497 nan 8.370 nan 0.000 0.460 1073 H N -0.149 118.914 119.070 -0.011 0.000 2.352 1073 H HA -0.054 4.498 4.556 -0.007 0.000 0.299 1073 H C 1.849 177.170 175.328 -0.011 0.000 1.097 1073 H CA 1.594 57.635 56.048 -0.011 0.000 1.311 1073 H CB -0.529 29.226 29.762 -0.011 0.000 1.377 1073 H HN 0.256 nan 8.280 nan 0.000 0.504 1074 E N 0.595 120.868 120.200 0.122 0.000 2.085 1074 E HA -0.119 4.227 4.350 -0.007 0.000 0.194 1074 E C 2.288 178.909 176.600 0.035 0.000 0.994 1074 E CA 1.336 57.770 56.400 0.058 0.000 0.801 1074 E CB -0.332 29.389 29.700 0.034 0.000 0.743 1074 E HN 0.401 nan 8.360 nan 0.000 0.453 1075 A N 0.650 123.491 122.820 0.035 0.000 1.898 1075 A HA -0.126 4.190 4.320 -0.007 0.000 0.216 1075 A C 2.251 179.843 177.584 0.013 0.000 1.181 1075 A CA 1.524 53.573 52.037 0.019 0.000 0.620 1075 A CB -0.432 18.579 19.000 0.018 0.000 0.819 1075 A HN 0.193 nan 8.150 nan 0.000 0.442 1076 R N -0.672 119.840 120.500 0.021 0.000 2.092 1076 R HA -0.020 4.316 4.340 -0.007 0.000 0.231 1076 R C 1.952 178.242 176.300 -0.016 0.000 1.119 1076 R CA 1.448 57.548 56.100 0.000 0.000 0.970 1076 R CB -0.442 29.856 30.300 -0.003 0.000 0.864 1076 R HN 0.578 nan 8.270 nan 0.000 0.440 1077 I N 0.906 121.469 120.570 -0.012 0.000 2.252 1077 I HA -0.256 3.910 4.170 -0.007 0.000 0.245 1077 I C 2.207 178.312 176.117 -0.019 0.000 1.102 1077 I CA 1.293 62.581 61.300 -0.021 0.000 1.385 1077 I CB -0.173 37.819 38.000 -0.013 0.000 1.064 1077 I HN 0.076 nan 8.210 nan 0.000 0.414 1078 K N 0.169 120.562 120.400 -0.011 0.000 2.147 1078 K HA -0.251 4.065 4.320 -0.007 0.000 0.205 1078 K C 2.137 178.724 176.600 -0.022 0.000 1.049 1078 K CA 1.314 57.593 56.287 -0.014 0.000 0.936 1078 K CB -0.156 32.339 32.500 -0.007 0.000 0.722 1078 K HN 0.191 nan 8.250 nan 0.000 0.446 1079 Q N 1.196 120.982 119.800 -0.023 0.000 2.096 1079 Q HA -0.006 4.330 4.340 -0.007 0.000 0.197 1079 Q C 1.924 177.895 176.000 -0.049 0.000 0.964 1079 Q CA 1.108 56.892 55.803 -0.031 0.000 0.838 1079 Q CB -0.116 28.608 28.738 -0.024 0.000 0.906 1079 Q HN 0.233 nan 8.270 nan 0.000 0.444 1080 L N 0.098 121.292 121.223 -0.048 0.000 2.046 1080 L HA -0.181 4.155 4.340 -0.007 0.000 0.208 1080 L C 2.494 179.319 176.870 -0.074 0.000 1.077 1080 L CA 1.423 56.225 54.840 -0.063 0.000 0.747 1080 L CB -0.442 41.587 42.059 -0.050 0.000 0.896 1080 L HN 0.168 nan 8.230 nan 0.000 0.432 1081 R N 0.902 121.370 120.500 -0.054 0.000 2.105 1081 R HA -0.150 4.186 4.340 -0.007 0.000 0.239 1081 R C 1.951 178.214 176.300 -0.062 0.000 1.135 1081 R CA 1.743 57.814 56.100 -0.049 0.000 0.967 1081 R CB -0.749 29.532 30.300 -0.032 0.000 0.861 1081 R HN 0.349 nan 8.270 nan 0.000 0.442 1082 I N 0.324 120.856 120.570 -0.063 0.000 2.286 1082 I HA -0.219 3.946 4.170 -0.007 0.000 0.245 1082 I C 1.444 177.494 176.117 -0.112 0.000 1.104 1082 I CA 1.492 62.752 61.300 -0.066 0.000 1.397 1082 I CB -0.395 37.575 38.000 -0.049 0.000 1.072 1082 I HN 0.139 nan 8.210 nan 0.000 0.417 1083 D N 0.686 120.992 120.400 -0.157 0.000 2.097 1083 D HA -0.145 4.491 4.640 -0.007 0.000 0.195 1083 D C 2.318 178.326 176.300 -0.487 0.000 0.989 1083 D CA 1.132 54.949 54.000 -0.305 0.000 0.827 1083 D CB -0.396 40.234 40.800 -0.282 0.000 0.966 1083 D HN 0.107 nan 8.370 nan 0.000 0.456 1084 V N 1.327 121.065 119.914 -0.294 0.000 2.515 1084 V HA -0.180 3.936 4.120 -0.007 0.000 0.250 1084 V C 1.670 177.711 176.094 -0.087 0.000 1.058 1084 V CA 1.558 63.745 62.300 -0.189 0.000 1.064 1084 V CB -0.317 31.459 31.823 -0.078 0.000 0.675 1084 V HN 0.079 nan 8.190 nan 0.000 0.461 1085 D N -0.282 120.072 120.400 -0.078 0.000 2.183 1085 D HA -0.148 4.488 4.640 -0.007 0.000 0.203 1085 D C 1.895 178.188 176.300 -0.012 0.000 0.969 1085 D CA 1.393 55.374 54.000 -0.031 0.000 0.842 1085 D CB -0.179 40.604 40.800 -0.029 0.000 0.957 1085 D HN 0.521 nan 8.370 nan 0.000 0.484 1086 D N -0.446 119.930 120.400 -0.040 0.000 2.144 1086 D HA -0.126 4.510 4.640 -0.007 0.000 0.200 1086 D C 1.801 178.174 176.300 0.121 0.000 0.978 1086 D CA 1.139 55.149 54.000 0.016 0.000 0.833 1086 D CB 0.022 40.817 40.800 -0.009 0.000 0.961 1086 D HN 0.366 nan 8.370 nan 0.000 0.470 1087 H N -0.988 118.080 119.070 -0.003 0.000 2.357 1087 H HA -0.076 4.476 4.556 -0.007 0.000 0.301 1087 H C 1.817 177.143 175.328 -0.003 0.000 1.082 1087 H CA 1.009 57.055 56.048 -0.003 0.000 1.342 1087 H CB 0.149 29.908 29.762 -0.004 0.000 1.389 1087 H HN 0.136 nan 8.280 nan 0.000 0.511 1088 E N 1.119 121.395 120.200 0.127 0.000 2.086 1088 E HA -0.175 4.170 4.350 -0.007 0.000 0.200 1088 E C 2.267 178.895 176.600 0.046 0.000 1.012 1088 E CA 1.875 58.314 56.400 0.065 0.000 0.812 1088 E CB -0.198 29.525 29.700 0.038 0.000 0.743 1088 E HN 0.177 nan 8.360 nan 0.000 0.453 1089 S N -0.296 115.432 115.700 0.046 0.000 2.357 1089 S HA -0.049 4.417 4.470 -0.007 0.000 0.221 1089 S C 1.914 176.531 174.600 0.028 0.000 1.031 1089 S CA 1.168 59.386 58.200 0.031 0.000 0.982 1089 S CB -0.241 62.975 63.200 0.027 0.000 0.853 1089 S HN 0.285 nan 8.310 nan 0.000 0.458 1090 R N 0.620 121.143 120.500 0.038 0.000 2.120 1090 R HA 0.045 4.381 4.340 -0.007 0.000 0.234 1090 R C 2.008 178.309 176.300 0.002 0.000 1.123 1090 R CA 1.131 57.243 56.100 0.020 0.000 0.975 1090 R CB -0.394 29.921 30.300 0.024 0.000 0.866 1090 R HN 0.410 nan 8.270 nan 0.000 0.446 1091 I N -0.268 120.306 120.570 0.006 0.000 2.406 1091 I HA -0.174 3.991 4.170 -0.007 0.000 0.249 1091 I C 1.762 177.879 176.117 -0.000 0.000 1.122 1091 I CA 1.107 62.404 61.300 -0.006 0.000 1.431 1091 I CB -0.172 37.827 38.000 -0.001 0.000 1.087 1091 I HN 0.117 nan 8.210 nan 0.000 0.424 1092 T N 0.699 115.258 114.554 0.007 0.000 2.867 1092 T HA -0.051 4.295 4.350 -0.007 0.000 0.268 1092 T C 1.999 176.700 174.700 0.003 0.000 1.057 1092 T CA 1.290 63.394 62.100 0.006 0.000 1.136 1092 T CB -0.116 68.757 68.868 0.009 0.000 0.874 1092 T HN 0.436 nan 8.240 nan 0.000 0.466 1093 A N 1.926 124.748 122.820 0.003 0.000 1.930 1093 A HA -0.035 4.281 4.320 -0.007 0.000 0.215 1093 A C 2.247 179.830 177.584 -0.002 0.000 1.176 1093 A CA 1.048 53.086 52.037 0.002 0.000 0.632 1093 A CB -0.452 18.550 19.000 0.003 0.000 0.819 1093 A HN 0.314 nan 8.150 nan 0.000 0.445 1094 N N 0.078 118.775 118.700 -0.005 0.000 2.084 1094 N HA -0.101 4.635 4.740 -0.007 0.000 0.190 1094 N C 1.698 177.203 175.510 -0.008 0.000 1.030 1094 N CA 2.005 55.049 53.050 -0.009 0.000 0.849 1094 N CB -0.844 37.633 38.487 -0.016 0.000 1.012 1094 N HN 0.431 nan 8.380 nan 0.000 0.423 1095 T N 1.306 115.856 114.554 -0.007 0.000 2.803 1095 T HA -0.071 4.275 4.350 -0.007 0.000 0.269 1095 T C 1.538 176.235 174.700 -0.004 0.000 1.052 1095 T CA 1.097 63.194 62.100 -0.005 0.000 1.136 1095 T CB 0.039 68.905 68.868 -0.004 0.000 0.864 1095 T HN 0.159 nan 8.240 nan 0.000 0.467 1096 K N 1.127 121.526 120.400 -0.003 0.000 2.305 1096 K HA 0.320 4.636 4.320 -0.007 0.000 0.199 1096 K C 2.344 178.943 176.600 -0.002 0.000 1.047 1096 K CA 0.672 56.958 56.287 -0.002 0.000 0.976 1096 K CB -0.470 32.029 32.500 -0.001 0.000 0.765 1096 K HN 0.361 nan 8.250 nan 0.000 0.474 1097 A N 1.322 124.140 122.820 -0.003 0.000 1.970 1097 A HA -0.035 4.281 4.320 -0.007 0.000 0.216 1097 A C 2.015 179.596 177.584 -0.004 0.000 1.170 1097 A CA 0.690 52.725 52.037 -0.003 0.000 0.645 1097 A CB -0.225 18.773 19.000 -0.004 0.000 0.816 1097 A HN 0.049 nan 8.150 nan 0.000 0.447 1098 I N 0.139 120.706 120.570 -0.005 0.000 2.252 1098 I HA -0.149 4.017 4.170 -0.007 0.000 0.245 1098 I C 2.390 178.505 176.117 -0.004 0.000 1.102 1098 I CA 1.819 63.115 61.300 -0.005 0.000 1.385 1098 I CB -1.843 36.153 38.000 -0.006 0.000 1.064 1098 I HN 0.213 nan 8.210 nan 0.000 0.414 1099 T N 1.325 115.877 114.554 -0.003 0.000 2.833 1099 T HA -0.065 4.281 4.350 -0.007 0.000 0.269 1099 T C 1.997 176.696 174.700 -0.002 0.000 1.054 1099 T CA 1.386 63.485 62.100 -0.003 0.000 1.135 1099 T CB -0.158 68.709 68.868 -0.002 0.000 0.869 1099 T HN 0.440 nan 8.240 nan 0.000 0.466 1100 A N 0.857 123.676 122.820 -0.002 0.000 1.968 1100 A HA 0.153 4.469 4.320 -0.007 0.000 0.217 1100 A C 2.257 179.839 177.584 -0.002 0.000 1.169 1100 A CA 0.824 52.860 52.037 -0.002 0.000 0.638 1100 A CB -0.613 18.386 19.000 -0.002 0.000 0.812 1100 A HN 0.446 nan 8.150 nan 0.000 0.446 1101 L N -0.439 120.782 121.223 -0.003 0.000 2.109 1101 L HA -0.175 4.161 4.340 -0.007 0.000 0.207 1101 L C 2.511 179.379 176.870 -0.003 0.000 1.086 1101 L CA 1.603 56.441 54.840 -0.003 0.000 0.760 1101 L CB -0.507 41.550 42.059 -0.004 0.000 0.910 1101 L HN 0.579 nan 8.230 nan 0.000 0.437 1102 N N 0.210 118.908 118.700 -0.003 0.000 2.104 1102 N HA -0.193 4.543 4.740 -0.007 0.000 0.190 1102 N C 1.811 177.320 175.510 -0.002 0.000 1.024 1102 N CA 1.901 54.950 53.050 -0.003 0.000 0.853 1102 N CB -0.109 38.377 38.487 -0.003 0.000 1.008 1102 N HN 0.251 nan 8.380 nan 0.000 0.424 1103 V N -1.365 118.547 119.914 -0.002 0.000 2.343 1103 V HA -0.123 3.993 4.120 -0.007 0.000 0.247 1103 V C 2.238 178.330 176.094 -0.002 0.000 1.051 1103 V CA 1.591 63.889 62.300 -0.002 0.000 1.036 1103 V CB -0.822 31.000 31.823 -0.002 0.000 0.654 1103 V HN 0.227 nan 8.190 nan 0.000 0.451 1104 R N 0.119 120.618 120.500 -0.002 0.000 2.096 1104 R HA -0.013 4.323 4.340 -0.007 0.000 0.235 1104 R C 2.324 178.623 176.300 -0.002 0.000 1.127 1104 R CA 1.580 57.678 56.100 -0.002 0.000 0.968 1104 R CB -0.532 29.767 30.300 -0.002 0.000 0.861 1104 R HN 0.541 nan 8.270 nan 0.000 0.440 1105 V N 0.084 119.997 119.914 -0.002 0.000 2.453 1105 V HA -0.174 3.942 4.120 -0.007 0.000 0.247 1105 V C 2.013 178.106 176.094 -0.002 0.000 1.048 1105 V CA 1.905 64.203 62.300 -0.002 0.000 1.049 1105 V CB -0.330 31.492 31.823 -0.003 0.000 0.672 1105 V HN 0.363 nan 8.190 nan 0.000 0.457 1106 T N -0.231 114.322 114.554 -0.002 0.000 2.821 1106 T HA -0.171 4.175 4.350 -0.007 0.000 0.267 1106 T C 1.977 176.676 174.700 -0.002 0.000 1.046 1106 T CA 2.038 64.137 62.100 -0.002 0.000 1.139 1106 T CB -0.281 68.586 68.868 -0.002 0.000 0.871 1106 T HN 0.547 nan 8.240 nan 0.000 0.454 1107 T N 2.036 116.589 114.554 -0.002 0.000 2.701 1107 T HA -0.007 4.339 4.350 -0.007 0.000 0.263 1107 T C 2.437 177.136 174.700 -0.002 0.000 1.040 1107 T CA 1.151 63.250 62.100 -0.002 0.000 1.147 1107 T CB -0.645 68.222 68.868 -0.002 0.000 0.865 1107 T HN 0.412 nan 8.240 nan 0.000 0.426 1108 A N 1.772 124.591 122.820 -0.002 0.000 1.892 1108 A HA -0.239 4.077 4.320 -0.007 0.000 0.218 1108 A C 2.169 179.752 177.584 -0.002 0.000 1.188 1108 A CA 2.099 54.135 52.037 -0.002 0.000 0.631 1108 A CB -0.809 18.190 19.000 -0.002 0.000 0.822 1108 A HN 0.612 nan 8.150 nan 0.000 0.447 1109 E N -0.981 119.218 120.200 -0.002 0.000 2.130 1109 E HA -0.167 4.179 4.350 -0.007 0.000 0.196 1109 E C 2.086 178.685 176.600 -0.002 0.000 0.998 1109 E CA 0.874 57.273 56.400 -0.002 0.000 0.806 1109 E CB -0.379 29.320 29.700 -0.002 0.000 0.738 1109 E HN 0.654 nan 8.360 nan 0.000 0.459 1110 G N 0.997 109.796 108.800 -0.002 0.000 2.402 1110 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.216 1110 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.216 1110 G C 1.253 176.152 174.900 -0.002 0.000 1.162 1110 G CA 0.520 45.619 45.100 -0.002 0.000 0.777 1110 G HN 0.208 nan 8.290 nan 0.000 0.539 1111 E N 0.042 120.241 120.200 -0.002 0.000 2.110 1111 E HA -0.049 4.297 4.350 -0.007 0.000 0.193 1111 E C 2.445 179.044 176.600 -0.002 0.000 0.988 1111 E CA 0.482 56.881 56.400 -0.002 0.000 0.804 1111 E CB -0.118 29.581 29.700 -0.002 0.000 0.745 1111 E HN 0.458 nan 8.360 nan 0.000 0.458 1112 I N 1.128 121.697 120.570 -0.002 0.000 2.179 1112 I HA -0.268 3.898 4.170 -0.007 0.000 0.242 1112 I C 2.587 178.703 176.117 -0.002 0.000 1.088 1112 I CA 0.880 62.179 61.300 -0.002 0.000 1.357 1112 I CB -0.342 37.657 38.000 -0.002 0.000 1.051 1112 I HN 0.093 nan 8.210 nan 0.000 0.409 1113 A N 0.891 123.710 122.820 -0.002 0.000 1.892 1113 A HA -0.277 4.038 4.320 -0.007 0.000 0.218 1113 A C 2.509 180.092 177.584 -0.002 0.000 1.188 1113 A CA 2.600 54.636 52.037 -0.002 0.000 0.631 1113 A CB -0.954 18.045 19.000 -0.002 0.000 0.822 1113 A HN 0.552 nan 8.150 nan 0.000 0.447 1114 S N -0.246 115.453 115.700 -0.002 0.000 2.368 1114 S HA -0.070 4.395 4.470 -0.007 0.000 0.224 1114 S C 1.938 176.537 174.600 -0.002 0.000 1.029 1114 S CA 1.330 59.529 58.200 -0.002 0.000 0.988 1114 S CB -0.742 62.457 63.200 -0.002 0.000 0.838 1114 S HN 0.419 nan 8.310 nan 0.000 0.462 1115 L N 1.281 122.503 121.223 -0.002 0.000 2.042 1115 L HA -0.183 4.153 4.340 -0.007 0.000 0.210 1115 L C 3.149 180.018 176.870 -0.002 0.000 1.076 1115 L CA 1.822 56.661 54.840 -0.002 0.000 0.749 1115 L CB -0.599 41.459 42.059 -0.002 0.000 0.893 1115 L HN 0.446 nan 8.230 nan 0.000 0.432 1116 Q N -1.161 118.638 119.800 -0.002 0.000 2.124 1116 Q HA -0.193 4.143 4.340 -0.007 0.000 0.202 1116 Q C 2.123 178.122 176.000 -0.002 0.000 0.977 1116 Q CA 1.954 57.756 55.803 -0.002 0.000 0.850 1116 Q CB -0.282 28.455 28.738 -0.002 0.000 0.901 1116 Q HN 0.484 nan 8.270 nan 0.000 0.429 1117 T N 1.207 115.760 114.554 -0.002 0.000 2.746 1117 T HA -0.093 4.253 4.350 -0.007 0.000 0.267 1117 T C 1.541 176.240 174.700 -0.002 0.000 1.039 1117 T CA 1.194 63.293 62.100 -0.002 0.000 1.142 1117 T CB -0.150 68.717 68.868 -0.002 0.000 0.866 1117 T HN 0.261 nan 8.240 nan 0.000 0.444 1118 N N 0.835 119.534 118.700 -0.002 0.000 2.171 1118 N HA -0.026 4.710 4.740 -0.007 0.000 0.184 1118 N C 1.987 177.496 175.510 -0.002 0.000 1.021 1118 N CA 0.693 53.742 53.050 -0.002 0.000 0.854 1118 N CB -0.616 37.870 38.487 -0.002 0.000 0.994 1118 N HN 0.190 nan 8.380 nan 0.000 0.426 1119 V N 1.171 121.084 119.914 -0.002 0.000 2.358 1119 V HA -0.167 3.948 4.120 -0.007 0.000 0.246 1119 V C 2.253 178.346 176.094 -0.002 0.000 1.047 1119 V CA 1.382 63.681 62.300 -0.003 0.000 1.035 1119 V CB -0.579 31.242 31.823 -0.002 0.000 0.658 1119 V HN 0.251 nan 8.190 nan 0.000 0.452 1120 S N 0.414 116.112 115.700 -0.002 0.000 2.353 1120 S HA -0.242 4.223 4.470 -0.007 0.000 0.222 1120 S C 2.244 176.843 174.600 -0.002 0.000 1.035 1120 S CA 1.660 59.859 58.200 -0.002 0.000 1.025 1120 S CB -0.611 62.588 63.200 -0.002 0.000 0.902 1120 S HN 0.666 nan 8.310 nan 0.000 0.440 1121 A N 1.057 123.876 122.820 -0.002 0.000 1.908 1121 A HA -0.068 4.248 4.320 -0.007 0.000 0.218 1121 A C 2.138 179.720 177.584 -0.003 0.000 1.181 1121 A CA 1.392 53.428 52.037 -0.002 0.000 0.627 1121 A CB -0.752 18.246 19.000 -0.002 0.000 0.818 1121 A HN 0.387 nan 8.150 nan 0.000 0.445 1122 L N 0.110 121.332 121.223 -0.003 0.000 2.042 1122 L HA -0.193 4.143 4.340 -0.007 0.000 0.210 1122 L C 1.842 178.710 176.870 -0.004 0.000 1.076 1122 L CA 2.315 57.153 54.840 -0.004 0.000 0.749 1122 L CB -0.603 41.454 42.059 -0.004 0.000 0.893 1122 L HN 0.359 nan 8.230 nan 0.000 0.432 1123 D N -0.657 119.741 120.400 -0.003 0.000 2.133 1123 D HA -0.177 4.459 4.640 -0.007 0.000 0.195 1123 D C 2.046 178.344 176.300 -0.003 0.000 0.997 1123 D CA 1.529 55.527 54.000 -0.003 0.000 0.840 1123 D CB -0.402 40.396 40.800 -0.003 0.000 0.947 1123 D HN 0.514 nan 8.370 nan 0.000 0.452 1124 G N 0.409 109.208 108.800 -0.003 0.000 2.422 1124 G HA2 -0.261 3.694 3.960 -0.007 0.000 0.218 1124 G HA3 -0.261 3.694 3.960 -0.007 0.000 0.218 1124 G C 1.792 176.690 174.900 -0.004 0.000 1.146 1124 G CA 0.347 45.445 45.100 -0.003 0.000 0.769 1124 G HN 0.238 nan 8.290 nan 0.000 0.547 1125 R N -0.441 120.056 120.500 -0.004 0.000 2.090 1125 R HA 0.064 4.400 4.340 -0.007 0.000 0.228 1125 R C 2.658 178.955 176.300 -0.006 0.000 1.110 1125 R CA 0.781 56.878 56.100 -0.005 0.000 0.973 1125 R CB -0.322 29.975 30.300 -0.005 0.000 0.869 1125 R HN 0.282 nan 8.270 nan 0.000 0.440 1126 V N 0.413 120.324 119.914 -0.006 0.000 2.307 1126 V HA -0.241 3.875 4.120 -0.007 0.000 0.245 1126 V C 2.076 178.166 176.094 -0.006 0.000 1.045 1126 V CA 2.170 64.466 62.300 -0.006 0.000 1.024 1126 V CB -0.527 31.293 31.823 -0.006 0.000 0.651 1126 V HN 0.388 nan 8.190 nan 0.000 0.449 1127 T N -0.378 114.173 114.554 -0.005 0.000 2.720 1127 T HA -0.224 4.122 4.350 -0.007 0.000 0.268 1127 T C 1.949 176.646 174.700 -0.005 0.000 1.037 1127 T CA 2.225 64.323 62.100 -0.005 0.000 1.144 1127 T CB -0.395 68.471 68.868 -0.003 0.000 0.864 1127 T HN 0.548 nan 8.240 nan 0.000 0.444 1128 T N 1.765 116.316 114.554 -0.005 0.000 2.737 1128 T HA 0.023 4.369 4.350 -0.007 0.000 0.265 1128 T C 2.406 177.102 174.700 -0.007 0.000 1.038 1128 T CA 1.120 63.217 62.100 -0.005 0.000 1.144 1128 T CB -0.533 68.333 68.868 -0.004 0.000 0.866 1128 T HN 0.430 nan 8.240 nan 0.000 0.434 1129 A N 1.504 124.319 122.820 -0.008 0.000 1.902 1129 A HA -0.144 4.172 4.320 -0.007 0.000 0.217 1129 A C 2.175 179.750 177.584 -0.014 0.000 1.181 1129 A CA 1.734 53.764 52.037 -0.012 0.000 0.623 1129 A CB -0.610 18.382 19.000 -0.012 0.000 0.818 1129 A HN 0.553 nan 8.150 nan 0.000 0.443 1130 E N -0.204 119.989 120.200 -0.012 0.000 2.118 1130 E HA -0.206 4.140 4.350 -0.007 0.000 0.195 1130 E C 1.870 178.464 176.600 -0.011 0.000 0.992 1130 E CA 1.476 57.869 56.400 -0.012 0.000 0.804 1130 E CB -0.250 29.445 29.700 -0.009 0.000 0.741 1130 E HN 0.782 nan 8.360 nan 0.000 0.458 1131 N N 0.314 119.009 118.700 -0.008 0.000 2.171 1131 N HA -0.096 4.640 4.740 -0.007 0.000 0.184 1131 N C 1.620 177.126 175.510 -0.006 0.000 1.021 1131 N CA 0.617 53.664 53.050 -0.005 0.000 0.854 1131 N CB 0.030 38.515 38.487 -0.003 0.000 0.994 1131 N HN 0.078 nan 8.380 nan 0.000 0.426 1132 N N 1.287 119.982 118.700 -0.009 0.000 2.166 1132 N HA -0.087 4.649 4.740 -0.007 0.000 0.186 1132 N C 1.727 177.226 175.510 -0.019 0.000 1.019 1132 N CA 0.759 53.802 53.050 -0.011 0.000 0.856 1132 N CB -0.175 38.304 38.487 -0.012 0.000 0.993 1132 N HN 0.306 nan 8.380 nan 0.000 0.426 1133 I N 1.048 121.603 120.570 -0.025 0.000 2.113 1133 I HA -0.278 3.887 4.170 -0.007 0.000 0.238 1133 I C 2.402 178.497 176.117 -0.037 0.000 1.070 1133 I CA 1.358 62.633 61.300 -0.040 0.000 1.332 1133 I CB -0.420 37.557 38.000 -0.039 0.000 1.044 1133 I HN 0.181 nan 8.210 nan 0.000 0.402 1134 S N 1.272 116.960 115.700 -0.020 0.000 2.399 1134 S HA -0.146 4.319 4.470 -0.007 0.000 0.231 1134 S C 2.141 176.744 174.600 0.005 0.000 1.022 1134 S CA 0.926 59.122 58.200 -0.007 0.000 0.983 1134 S CB -0.554 62.646 63.200 -0.000 0.000 0.803 1134 S HN 0.424 nan 8.310 nan 0.000 0.480 1135 A N 1.736 124.557 122.820 0.003 0.000 1.969 1135 A HA 0.233 4.548 4.320 -0.007 0.000 0.218 1135 A C 2.291 179.889 177.584 0.023 0.000 1.169 1135 A CA 1.111 53.156 52.037 0.014 0.000 0.635 1135 A CB -0.676 18.329 19.000 0.008 0.000 0.810 1135 A HN 0.540 nan 8.150 nan 0.000 0.445 1136 L N -0.949 120.274 121.223 0.000 0.000 2.072 1136 L HA -0.195 4.140 4.340 -0.007 0.000 0.205 1136 L C 2.760 179.645 176.870 0.024 0.000 1.079 1136 L CA 1.237 56.074 54.840 -0.005 0.000 0.752 1136 L CB -0.555 41.461 42.059 -0.071 0.000 0.906 1136 L HN 0.466 nan 8.230 nan 0.000 0.436 1137 Q N -0.319 119.469 119.800 -0.019 0.000 2.297 1137 Q HA -0.161 4.175 4.340 -0.007 0.000 0.208 1137 Q C 1.922 178.061 176.000 0.232 0.000 0.981 1137 Q CA 1.383 57.214 55.803 0.047 0.000 0.876 1137 Q CB -0.108 28.633 28.738 0.006 0.000 0.921 1137 Q HN 0.533 nan 8.270 nan 0.000 0.446 1138 A N -0.224 122.685 122.820 0.148 0.000 2.348 1138 A HA 0.008 4.324 4.320 -0.007 0.000 0.224 1138 A C 0.918 178.570 177.584 0.112 0.000 1.227 1138 A CA 0.503 52.611 52.037 0.117 0.000 0.885 1138 A CB 0.430 19.469 19.000 0.064 0.000 0.933 1138 A HN 0.173 nan 8.150 nan 0.000 0.506 1139 D N -1.953 118.543 120.400 0.160 0.000 2.500 1139 D HA 0.159 4.795 4.640 -0.007 0.000 0.217 1139 D C 0.071 176.461 176.300 0.149 0.000 1.159 1139 D CA -0.198 53.871 54.000 0.115 0.000 0.828 1139 D CB 0.229 41.078 40.800 0.083 0.000 1.039 1139 D HN 0.441 nan 8.370 nan 0.000 0.512 1140 Y N -0.447 119.855 120.300 0.004 0.000 2.354 1140 Y HA 0.615 5.161 4.550 -0.006 0.000 0.322 1140 Y C -0.447 175.457 175.900 0.005 0.000 1.253 1140 Y CA -1.559 56.544 58.100 0.004 0.000 1.272 1140 Y CB 0.401 38.863 38.460 0.004 0.000 1.255 1140 Y HN -0.313 nan 8.280 nan 0.000 0.500 1141 V N 3.240 123.020 119.914 -0.223 0.000 2.432 1141 V HA 0.271 4.387 4.120 -0.007 0.000 0.275 1141 V C 0.232 176.080 176.094 -0.410 0.000 1.043 1141 V CA -0.550 61.568 62.300 -0.303 0.000 0.925 1141 V CB 0.802 32.565 31.823 -0.100 0.000 0.985 1141 V HN 0.893 nan 8.190 nan 0.000 0.466 1142 S N 3.637 119.048 115.700 -0.483 0.000 2.525 1142 S HA 0.319 4.785 4.470 -0.007 0.000 0.278 1142 S C 0.905 175.453 174.600 -0.086 0.000 1.234 1142 S CA -0.606 57.422 58.200 -0.287 0.000 1.058 1142 S CB 0.826 63.855 63.200 -0.285 0.000 0.983 1142 S HN 0.754 nan 8.310 nan 0.000 0.495 1143 K N 2.420 122.822 120.400 0.002 0.000 2.418 1143 K HA 0.021 4.337 4.320 -0.007 0.000 0.195 1143 K C 1.478 178.083 176.600 0.008 0.000 1.035 1143 K CA 0.663 56.957 56.287 0.012 0.000 1.003 1143 K CB 0.075 32.596 32.500 0.035 0.000 0.793 1143 K HN 0.605 nan 8.250 nan 0.000 0.494 1144 T N -0.260 114.301 114.554 0.012 0.000 2.985 1144 T HA 0.267 4.612 4.350 -0.007 0.000 0.254 1144 T C 0.263 174.962 174.700 -0.002 0.000 1.021 1144 T CA -0.210 61.897 62.100 0.012 0.000 0.957 1144 T CB 0.170 69.056 68.868 0.031 0.000 1.047 1144 T HN 0.159 nan 8.240 nan 0.000 0.511 1145 A N 1.276 124.083 122.820 -0.023 0.000 2.511 1145 A HA 0.402 4.718 4.320 -0.007 0.000 0.242 1145 A C 1.615 179.185 177.584 -0.025 0.000 1.069 1145 A CA 0.547 52.565 52.037 -0.032 0.000 0.763 1145 A CB 0.146 19.105 19.000 -0.069 0.000 1.001 1145 A HN 0.541 nan 8.150 nan 0.000 0.498 1146 T N -0.455 114.088 114.554 -0.017 0.000 3.044 1146 T HA 0.094 4.440 4.350 -0.007 0.000 0.255 1146 T C 0.830 175.520 174.700 -0.017 0.000 1.073 1146 T CA 1.030 63.121 62.100 -0.014 0.000 1.125 1146 T CB -0.315 68.548 68.868 -0.008 0.000 0.908 1146 T HN 0.517 nan 8.240 nan 0.000 0.480 1147 T N 3.169 117.710 114.554 -0.021 0.000 2.907 1147 T HA 0.413 4.759 4.350 -0.007 0.000 0.298 1147 T C 0.238 174.921 174.700 -0.028 0.000 1.017 1147 T CA -0.280 61.807 62.100 -0.022 0.000 1.118 1147 T CB 1.282 70.137 68.868 -0.021 0.000 0.948 1147 T HN 0.392 nan 8.240 nan 0.000 0.531 1148 S N 2.366 118.051 115.700 -0.025 0.000 2.558 1148 S HA 0.041 4.506 4.470 -0.007 0.000 0.291 1148 S C -0.223 174.356 174.600 -0.034 0.000 1.306 1148 S CA -0.029 58.155 58.200 -0.027 0.000 1.056 1148 S CB 0.030 63.216 63.200 -0.023 0.000 0.836 1148 S HN 0.589 nan 8.310 nan 0.000 0.504 1149 Q N 2.364 122.140 119.800 -0.039 0.000 2.377 1149 Q HA 0.614 4.949 4.340 -0.007 0.000 0.271 1149 Q C -1.087 174.892 176.000 -0.036 0.000 1.077 1149 Q CA -0.909 54.866 55.803 -0.047 0.000 0.820 1149 Q CB 2.198 30.894 28.738 -0.070 0.000 1.347 1149 Q HN 0.592 nan 8.270 nan 0.000 0.444 1150 S N 1.061 116.741 115.700 -0.033 0.000 2.599 1150 S HA 0.665 5.131 4.470 -0.007 0.000 0.294 1150 S C -1.217 173.372 174.600 -0.019 0.000 1.094 1150 S CA -0.681 57.504 58.200 -0.024 0.000 0.931 1150 S CB 1.097 64.285 63.200 -0.020 0.000 1.093 1150 S HN 0.310 nan 8.310 nan 0.000 0.488 1151 L N 1.539 122.755 121.223 -0.012 0.000 2.341 1151 L HA 0.622 4.957 4.340 -0.007 0.000 0.278 1151 L C 0.843 177.711 176.870 -0.003 0.000 1.005 1151 L CA -0.336 54.501 54.840 -0.005 0.000 0.818 1151 L CB 1.226 43.286 42.059 0.002 0.000 1.259 1151 L HN 0.900 nan 8.230 nan 0.000 0.418 1152 A N 1.499 124.319 122.820 -0.000 0.000 2.259 1152 A HA 0.316 4.632 4.320 -0.007 0.000 0.208 1152 A C 0.771 178.357 177.584 0.003 0.000 1.201 1152 A CA 0.667 52.705 52.037 0.001 0.000 0.824 1152 A CB -0.475 18.526 19.000 0.002 0.000 0.838 1152 A HN 0.677 nan 8.150 nan 0.000 0.485 1153 S N -1.093 114.610 115.700 0.006 0.000 2.671 1153 S HA 0.784 5.250 4.470 -0.007 0.000 0.299 1153 S C -3.128 171.478 174.600 0.011 0.000 1.116 1153 S CA -1.348 56.858 58.200 0.009 0.000 0.912 1153 S CB 0.957 64.165 63.200 0.013 0.000 1.130 1153 S HN 0.009 nan 8.310 nan 0.000 0.501 1154 P HA 0.487 nan 4.420 nan 0.000 0.277 1154 P C -1.295 176.025 177.300 0.032 0.000 1.271 1154 P CA -0.804 62.308 63.100 0.018 0.000 0.795 1154 P CB 0.384 32.096 31.700 0.019 0.000 1.101 1155 L N 1.421 122.674 121.223 0.049 0.000 2.436 1155 L HA 0.520 4.856 4.340 -0.007 0.000 0.268 1155 L C -1.165 175.782 176.870 0.128 0.000 0.974 1155 L CA -0.698 54.193 54.840 0.084 0.000 0.826 1155 L CB 2.037 44.160 42.059 0.106 0.000 1.291 1155 L HN 0.357 nan 8.230 nan 0.000 0.406 1156 N N 2.986 121.747 118.700 0.102 0.000 2.314 1156 N HA 0.672 5.408 4.740 -0.007 0.000 0.294 1156 N C -1.530 174.005 175.510 0.041 0.000 1.029 1156 N CA -0.308 52.797 53.050 0.093 0.000 0.845 1156 N CB 2.254 40.772 38.487 0.050 0.000 1.321 1156 N HN 0.313 nan 8.380 nan 0.000 0.481 1157 V N 1.053 120.949 119.914 -0.030 0.000 3.155 1157 V HA 0.574 4.690 4.120 -0.007 0.000 0.313 1157 V C -0.195 175.791 176.094 -0.180 0.000 1.162 1157 V CA -0.682 61.497 62.300 -0.203 0.000 1.048 1157 V CB 2.256 33.696 31.823 -0.638 0.000 1.092 1157 V HN 0.706 nan 8.190 nan 0.000 0.447 1158 T N 1.468 115.915 114.554 -0.179 0.000 2.771 1158 T HA 0.422 4.768 4.350 -0.007 0.000 0.281 1158 T C 0.832 175.451 174.700 -0.136 0.000 0.982 1158 T CA 0.706 62.735 62.100 -0.119 0.000 0.978 1158 T CB 1.023 69.845 68.868 -0.076 0.000 0.930 1158 T HN 1.333 nan 8.240 nan 0.000 0.447 1159 T N 0.859 115.357 114.554 -0.093 0.000 10.123 1159 T HA -0.276 4.069 4.350 -0.007 0.000 0.405 1159 T C 0.322 174.973 174.700 -0.082 0.000 1.550 1159 T CA 1.789 63.848 62.100 -0.069 0.000 2.509 1159 T CB -2.146 66.691 68.868 -0.051 0.000 2.883 1159 T HN 1.779 nan 8.240 nan 0.000 1.132 1160 S N -1.153 114.446 115.700 -0.168 0.000 2.686 1160 S HA 0.592 5.058 4.470 -0.007 0.000 0.273 1160 S C -1.547 172.889 174.600 -0.275 0.000 1.060 1160 S CA -1.171 56.946 58.200 -0.139 0.000 0.845 1160 S CB 0.525 63.699 63.200 -0.043 0.000 1.086 1160 S HN 0.623 nan 8.310 nan 0.000 0.461 1161 Y N 0.360 120.654 120.300 -0.010 0.000 2.524 1161 Y HA 0.837 5.383 4.550 -0.007 0.000 0.344 1161 Y C 0.463 176.355 175.900 -0.014 0.000 1.012 1161 Y CA -0.323 57.769 58.100 -0.013 0.000 1.068 1161 Y CB 2.725 41.174 38.460 -0.019 0.000 1.249 1161 Y HN 0.961 nan 8.280 nan 0.000 0.468 1162 S N 0.827 116.617 115.700 0.150 0.000 2.579 1162 S HA 0.690 5.156 4.470 -0.007 0.000 0.272 1162 S C -1.560 173.076 174.600 0.061 0.000 1.141 1162 S CA -0.897 57.350 58.200 0.077 0.000 0.843 1162 S CB 2.049 65.274 63.200 0.041 0.000 1.122 1162 S HN 0.627 nan 8.310 nan 0.000 0.468 1163 V N -0.602 119.333 119.914 0.034 0.000 2.686 1163 V HA 0.838 4.954 4.120 -0.007 0.000 0.306 1163 V C 0.495 176.596 176.094 0.013 0.000 1.065 1163 V CA 0.549 62.861 62.300 0.020 0.000 0.894 1163 V CB 0.566 32.394 31.823 0.008 0.000 1.004 1163 V HN 1.793 nan 8.190 nan 0.000 0.424 1164 G N 3.233 112.039 108.800 0.010 0.000 2.155 1164 G HA2 0.074 4.030 3.960 -0.007 0.000 0.257 1164 G HA3 0.074 4.030 3.960 -0.007 0.000 0.257 1164 G C 1.661 176.566 174.900 0.008 0.000 0.983 1164 G CA 0.907 46.011 45.100 0.007 0.000 0.676 1164 G HN 2.840 nan 8.290 nan 0.000 0.528 1165 G N -1.589 107.217 108.800 0.011 0.000 2.141 1165 G HA2 -0.207 3.748 3.960 -0.007 0.000 0.242 1165 G HA3 -0.207 3.748 3.960 -0.007 0.000 0.242 1165 G C 0.148 175.054 174.900 0.010 0.000 0.982 1165 G CA 0.937 46.043 45.100 0.010 0.000 0.662 1165 G HN 0.975 nan 8.290 nan 0.000 0.527 1166 K N 0.523 120.931 120.400 0.013 0.000 2.358 1166 K HA 0.356 4.672 4.320 -0.007 0.000 0.260 1166 K C 0.315 176.926 176.600 0.020 0.000 0.956 1166 K CA -0.871 55.424 56.287 0.013 0.000 0.834 1166 K CB 2.021 34.527 32.500 0.010 0.000 1.102 1166 K HN 0.342 nan 8.250 nan 0.000 0.431 1167 K N 1.616 122.028 120.400 0.020 0.000 2.524 1167 K HA -0.017 4.299 4.320 -0.007 0.000 0.279 1167 K C 0.405 177.024 176.600 0.031 0.000 0.993 1167 K CA 0.180 56.484 56.287 0.029 0.000 1.030 1167 K CB 0.574 33.088 32.500 0.022 0.000 0.891 1167 K HN 0.334 nan 8.250 nan 0.000 0.488 1168 V N 4.189 124.130 119.914 0.045 0.000 3.431 1168 V HA 0.179 4.295 4.120 -0.007 0.000 0.255 1168 V C -0.886 175.227 176.094 0.032 0.000 1.403 1168 V CA 0.155 62.472 62.300 0.029 0.000 1.101 1168 V CB 1.350 33.183 31.823 0.017 0.000 0.891 1168 V HN 0.541 nan 8.190 nan 0.000 0.446 1169 V N 0.033 119.994 119.914 0.078 0.000 2.808 1169 V HA 0.899 5.015 4.120 -0.007 0.000 0.308 1169 V C 0.347 176.520 176.094 0.132 0.000 1.099 1169 V CA 0.214 62.569 62.300 0.092 0.000 0.920 1169 V CB 1.343 33.219 31.823 0.088 0.000 1.014 1169 V HN 0.320 nan 8.190 nan 0.000 0.425 1170 G N 1.528 110.383 108.800 0.091 0.000 3.247 1170 G HA2 0.794 4.750 3.960 -0.007 0.000 0.226 1170 G HA3 0.794 4.750 3.960 -0.007 0.000 0.226 1170 G C -0.287 174.655 174.900 0.070 0.000 1.220 1170 G CA -0.158 44.985 45.100 0.071 0.000 0.875 1170 G HN 1.079 nan 8.290 nan 0.000 0.606 1171 A N -0.315 122.533 122.820 0.048 0.000 2.425 1171 A HA 0.524 4.839 4.320 -0.007 0.000 0.242 1171 A C 0.914 178.529 177.584 0.051 0.000 1.077 1171 A CA -0.214 51.851 52.037 0.047 0.000 0.781 1171 A CB 0.078 19.099 19.000 0.036 0.000 1.020 1171 A HN 0.719 nan 8.150 nan 0.000 0.494 1172 R N 0.942 121.472 120.500 0.050 0.000 2.502 1172 R HA 0.019 4.355 4.340 -0.007 0.000 0.292 1172 R C -0.549 175.792 176.300 0.067 0.000 0.998 1172 R CA 0.098 56.226 56.100 0.047 0.000 1.056 1172 R CB 0.181 30.506 30.300 0.041 0.000 0.939 1172 R HN 0.693 nan 8.270 nan 0.000 0.411 1173 Q N 2.616 122.463 119.800 0.079 0.000 2.296 1173 Q HA 0.091 4.427 4.340 -0.007 0.000 0.263 1173 Q C -0.389 175.747 176.000 0.225 0.000 1.026 1173 Q CA 0.265 56.160 55.803 0.154 0.000 0.912 1173 Q CB 1.371 30.228 28.738 0.197 0.000 1.198 1173 Q HN 0.727 nan 8.270 nan 0.000 0.407 1174 T N -0.819 113.860 114.554 0.209 0.000 2.922 1174 T HA 0.753 5.099 4.350 -0.007 0.000 0.281 1174 T C 0.729 175.560 174.700 0.217 0.000 1.005 1174 T CA -0.256 61.976 62.100 0.219 0.000 0.982 1174 T CB 1.588 70.527 68.868 0.117 0.000 1.158 1174 T HN 0.837 nan 8.240 nan 0.000 0.566 1175 G N -0.812 108.079 108.800 0.151 0.000 2.144 1175 G HA2 -0.163 3.792 3.960 -0.007 0.000 0.218 1175 G HA3 -0.163 3.792 3.960 -0.007 0.000 0.218 1175 G C -0.390 174.464 174.900 -0.077 0.000 0.988 1175 G CA -0.465 44.641 45.100 0.011 0.000 0.659 1175 G HN 0.722 nan 8.290 nan 0.000 0.522 1176 W N 0.791 122.094 121.300 0.006 0.000 2.438 1176 W HA 0.659 5.315 4.660 -0.007 0.000 0.324 1176 W C 0.511 177.032 176.519 0.004 0.000 1.119 1176 W CA -0.227 57.121 57.345 0.005 0.000 1.221 1176 W CB 1.418 30.881 29.460 0.006 0.000 1.253 1176 W HN 0.035 nan 8.180 nan 0.000 0.555 1177 T N 2.832 117.503 114.554 0.194 0.000 2.794 1177 T HA 0.565 4.911 4.350 -0.007 0.000 0.280 1177 T C 0.151 174.954 174.700 0.173 0.000 0.987 1177 T CA -0.585 61.591 62.100 0.127 0.000 0.993 1177 T CB 0.959 69.858 68.868 0.052 0.000 0.939 1177 T HN 0.528 nan 8.240 nan 0.000 0.449 1178 A N 2.635 125.530 122.820 0.125 0.000 2.498 1178 A HA 0.570 4.885 4.320 -0.007 0.000 0.239 1178 A C 0.729 178.365 177.584 0.087 0.000 1.068 1178 A CA -0.534 51.565 52.037 0.102 0.000 0.766 1178 A CB -0.128 18.908 19.000 0.060 0.000 1.003 1178 A HN 1.034 nan 8.150 nan 0.000 0.497 1179 A N 3.446 126.316 122.820 0.082 0.000 2.347 1179 A HA 0.544 4.860 4.320 -0.007 0.000 0.287 1179 A C 0.846 178.454 177.584 0.040 0.000 1.199 1179 A CA -0.143 51.934 52.037 0.067 0.000 0.851 1179 A CB -0.423 18.619 19.000 0.070 0.000 1.118 1179 A HN 0.899 nan 8.150 nan 0.000 0.525 1180 T N 1.455 116.030 114.554 0.036 0.000 2.726 1180 T HA 0.608 4.954 4.350 -0.007 0.000 0.294 1180 T C 0.826 175.539 174.700 0.023 0.000 1.013 1180 T CA 0.742 62.857 62.100 0.025 0.000 0.996 1180 T CB 0.732 69.614 68.868 0.023 0.000 1.016 1180 T HN 2.203 nan 8.240 nan 0.000 0.529 1181 G N -0.043 108.768 108.800 0.018 0.000 2.603 1181 G HA2 0.090 4.046 3.960 -0.007 0.000 0.686 1181 G HA3 0.090 4.046 3.960 -0.007 0.000 0.686 1181 G C -0.275 174.633 174.900 0.013 0.000 1.286 1181 G CA -0.344 44.766 45.100 0.017 0.000 0.871 1181 G HN 0.974 nan 8.290 nan 0.000 0.568 1182 T N -0.049 114.513 114.554 0.014 0.000 2.770 1182 T HA 0.775 5.121 4.350 -0.007 0.000 0.297 1182 T C 0.843 175.549 174.700 0.011 0.000 0.997 1182 T CA 1.111 63.217 62.100 0.011 0.000 0.949 1182 T CB 0.255 69.130 68.868 0.013 0.000 0.941 1182 T HN 2.170 nan 8.240 nan 0.000 0.457 1183 A N 4.613 127.434 122.820 0.002 0.000 2.429 1183 A HA 0.408 4.724 4.320 -0.007 0.000 0.242 1183 A C 0.540 178.125 177.584 0.000 0.000 1.088 1183 A CA -0.524 51.510 52.037 -0.004 0.000 0.784 1183 A CB 0.150 19.139 19.000 -0.019 0.000 1.038 1183 A HN 0.922 nan 8.150 nan 0.000 0.501 1184 N N -0.102 118.595 118.700 -0.005 0.000 2.371 1184 N HA 0.295 5.031 4.740 -0.007 0.000 0.291 1184 N C -0.704 174.795 175.510 -0.019 0.000 1.053 1184 N CA -0.431 52.624 53.050 0.008 0.000 0.870 1184 N CB 1.500 40.016 38.487 0.047 0.000 1.503 1184 N HN 0.603 nan 8.380 nan 0.000 0.485 1185 K N 1.448 121.843 120.400 -0.008 0.000 2.438 1185 K HA 0.233 4.549 4.320 -0.007 0.000 0.206 1185 K C 1.048 177.653 176.600 0.009 0.000 1.081 1185 K CA -0.473 55.801 56.287 -0.021 0.000 1.053 1185 K CB 1.056 33.541 32.500 -0.024 0.000 0.908 1185 K HN 0.582 nan 8.250 nan 0.000 0.556 1186 G N 0.962 109.784 108.800 0.037 0.000 2.468 1186 G HA2 0.124 4.080 3.960 -0.007 0.000 0.264 1186 G HA3 0.124 4.080 3.960 -0.007 0.000 0.264 1186 G C 0.095 175.049 174.900 0.090 0.000 1.460 1186 G CA -0.579 44.553 45.100 0.053 0.000 1.060 1186 G HN -0.050 nan 8.290 nan 0.000 0.543 1187 V N -0.247 119.720 119.914 0.089 0.000 2.901 1187 V HA 0.321 4.436 4.120 -0.007 0.000 0.307 1187 V C -0.307 175.910 176.094 0.206 0.000 1.084 1187 V CA 0.779 63.144 62.300 0.109 0.000 1.184 1187 V CB 0.317 32.176 31.823 0.060 0.000 0.941 1187 V HN 0.502 nan 8.190 nan 0.000 0.493 1188 F N 2.973 122.925 119.950 0.004 0.000 2.749 1188 F HA 0.369 4.893 4.527 -0.004 0.000 0.339 1188 F C -1.043 174.759 175.800 0.004 0.000 1.211 1188 F CA -0.816 57.190 58.000 0.009 0.000 1.099 1188 F CB 1.451 40.460 39.000 0.014 0.000 1.359 1188 F HN 0.536 nan 8.300 nan 0.000 0.549 1189 D N 4.909 125.140 120.400 -0.281 0.000 2.427 1189 D HA 0.442 5.078 4.640 -0.007 0.000 0.226 1189 D C 0.597 176.720 176.300 -0.296 0.000 1.076 1189 D CA 0.083 53.973 54.000 -0.184 0.000 0.849 1189 D CB 1.895 42.601 40.800 -0.157 0.000 1.052 1189 D HN 0.658 nan 8.370 nan 0.000 0.515 1190 A N 3.478 126.256 122.820 -0.071 0.000 2.248 1190 A HA -0.056 4.260 4.320 -0.007 0.000 0.210 1190 A C 0.962 178.527 177.584 -0.032 0.000 1.174 1190 A CA 0.560 52.600 52.037 0.005 0.000 0.750 1190 A CB 0.100 19.215 19.000 0.192 0.000 0.780 1190 A HN 0.419 nan 8.150 nan 0.000 0.478 1191 D N -0.806 119.548 120.400 -0.077 0.000 2.525 1191 D HA 0.230 4.866 4.640 -0.007 0.000 0.229 1191 D C -0.262 175.944 176.300 -0.156 0.000 1.202 1191 D CA -0.278 53.674 54.000 -0.080 0.000 0.828 1191 D CB 0.136 40.904 40.800 -0.053 0.000 1.008 1191 D HN 0.315 nan 8.370 nan 0.000 0.493 1192 L N 1.837 122.917 121.223 -0.239 0.000 2.410 1192 L HA 0.261 4.597 4.340 -0.007 0.000 0.273 1192 L C 0.492 177.008 176.870 -0.591 0.000 1.144 1192 L CA 0.090 54.685 54.840 -0.408 0.000 0.863 1192 L CB 0.370 42.139 42.059 -0.484 0.000 1.140 1192 L HN 0.026 nan 8.230 nan 0.000 0.463 1193 T N 1.667 115.893 114.554 -0.547 0.000 2.934 1193 T HA 0.622 4.968 4.350 -0.007 0.000 0.283 1193 T C -0.388 173.872 174.700 -0.733 0.000 1.005 1193 T CA -0.463 61.357 62.100 -0.466 0.000 1.041 1193 T CB 0.816 69.561 68.868 -0.205 0.000 1.042 1193 T HN 0.309 nan 8.240 nan 0.000 0.505 1194 F N 0.702 120.629 119.950 -0.038 0.000 2.500 1194 F HA 0.612 5.134 4.527 -0.009 0.000 0.349 1194 F C 0.604 176.381 175.800 -0.038 0.000 1.127 1194 F CA -1.161 56.814 58.000 -0.041 0.000 0.998 1194 F CB 1.170 40.146 39.000 -0.039 0.000 1.237 1194 F HN 0.938 nan 8.300 nan 0.000 0.439 1195 A N 2.437 125.306 122.820 0.082 0.000 2.462 1195 A HA 0.556 4.872 4.320 -0.007 0.000 0.243 1195 A C -0.554 177.054 177.584 0.040 0.000 1.076 1195 A CA -0.322 51.738 52.037 0.039 0.000 0.773 1195 A CB 0.805 19.807 19.000 0.003 0.000 1.010 1195 A HN 0.750 nan 8.150 nan 0.000 0.493 1196 V N 3.110 123.036 119.914 0.021 0.000 2.612 1196 V HA 0.570 4.686 4.120 -0.007 0.000 0.301 1196 V C -0.085 176.006 176.094 -0.005 0.000 1.059 1196 V CA -0.200 62.100 62.300 -0.000 0.000 0.886 1196 V CB 1.820 33.649 31.823 0.010 0.000 1.007 1196 V HN 1.077 nan 8.190 nan 0.000 0.426 1197 S N 3.455 119.144 115.700 -0.018 0.000 2.719 1197 S HA 0.366 4.832 4.470 -0.007 0.000 0.285 1197 S C 0.766 175.369 174.600 0.005 0.000 1.137 1197 S CA 0.071 58.267 58.200 -0.007 0.000 1.012 1197 S CB 1.444 64.637 63.200 -0.011 0.000 1.134 1197 S HN 0.992 nan 8.310 nan 0.000 0.544 1198 D N -0.207 120.200 120.400 0.012 0.000 2.312 1198 D HA 0.006 4.642 4.640 -0.007 0.000 0.211 1198 D C 0.562 176.884 176.300 0.037 0.000 0.964 1198 D CA 0.744 54.757 54.000 0.022 0.000 0.877 1198 D CB 0.035 40.846 40.800 0.018 0.000 0.924 1198 D HN 0.319 nan 8.370 nan 0.000 0.515 1199 T N -1.888 112.690 114.554 0.040 0.000 2.876 1199 T HA 0.240 4.586 4.350 -0.007 0.000 0.289 1199 T C -0.038 174.719 174.700 0.094 0.000 1.014 1199 T CA -0.915 61.230 62.100 0.075 0.000 0.986 1199 T CB 0.608 69.516 68.868 0.065 0.000 1.021 1199 T HN 0.030 nan 8.240 nan 0.000 0.458 1200 Y N 4.314 124.616 120.300 0.004 0.000 1.373 1200 Y HA -0.341 4.205 4.550 -0.007 0.000 0.099 1200 Y C 1.349 177.253 175.900 0.006 0.000 0.672 1200 Y CA 2.855 60.957 58.100 0.004 0.000 0.421 1200 Y CB -1.123 37.339 38.460 0.002 0.000 0.554 1200 Y HN 0.960 nan 8.280 nan 0.000 0.766 1201 T N -0.466 113.916 114.554 -0.287 0.000 2.676 1201 T HA -0.175 4.171 4.350 -0.007 0.000 0.495 1201 T C 0.418 174.858 174.700 -0.433 0.000 0.810 1201 T CA 0.622 62.564 62.100 -0.263 0.000 2.623 1201 T CB -1.378 67.385 68.868 -0.175 0.000 1.737 1201 T HN 0.686 nan 8.240 nan 0.000 0.599 1202 Q N 0.969 120.640 119.800 -0.215 0.000 2.152 1202 Q HA -0.186 4.150 4.340 -0.007 0.000 0.206 1202 Q C 2.345 178.282 176.000 -0.105 0.000 0.985 1202 Q CA 2.215 57.953 55.803 -0.109 0.000 0.863 1202 Q CB -0.097 28.673 28.738 0.054 0.000 0.904 1202 Q HN 0.810 nan 8.270 nan 0.000 0.422 1203 S N 0.665 116.315 115.700 -0.082 0.000 2.359 1203 S HA -0.233 4.233 4.470 -0.007 0.000 0.223 1203 S C 1.600 176.168 174.600 -0.053 0.000 1.039 1203 S CA 1.756 59.927 58.200 -0.049 0.000 1.042 1203 S CB -0.298 62.880 63.200 -0.037 0.000 0.915 1203 S HN 0.462 nan 8.310 nan 0.000 0.439 1204 E N 0.737 120.881 120.200 -0.094 0.000 2.017 1204 E HA -0.112 4.234 4.350 -0.007 0.000 0.193 1204 E C 2.022 178.577 176.600 -0.075 0.000 0.997 1204 E CA 1.158 57.518 56.400 -0.067 0.000 0.804 1204 E CB -0.260 29.376 29.700 -0.107 0.000 0.757 1204 E HN 0.325 nan 8.360 nan 0.000 0.448 1205 I N 1.300 121.771 120.570 -0.166 0.000 2.423 1205 I HA -0.232 3.934 4.170 -0.007 0.000 0.254 1205 I C 2.445 178.529 176.117 -0.054 0.000 1.151 1205 I CA 1.316 62.544 61.300 -0.121 0.000 1.421 1205 I CB -1.017 36.899 38.000 -0.141 0.000 1.079 1205 I HN 0.163 nan 8.210 nan 0.000 0.431 1206 Q N 1.575 121.355 119.800 -0.034 0.000 2.083 1206 Q HA 0.003 4.338 4.340 -0.007 0.000 0.198 1206 Q C 2.220 178.228 176.000 0.012 0.000 0.969 1206 Q CA 1.994 57.796 55.803 -0.002 0.000 0.838 1206 Q CB -0.310 28.432 28.738 0.007 0.000 0.900 1206 Q HN 0.422 nan 8.270 nan 0.000 0.436 1207 A N -0.189 122.656 122.820 0.041 0.000 2.121 1207 A HA -0.047 4.269 4.320 -0.007 0.000 0.218 1207 A C 1.966 179.613 177.584 0.107 0.000 1.154 1207 A CA 0.981 53.094 52.037 0.127 0.000 0.679 1207 A CB -0.537 18.585 19.000 0.203 0.000 0.795 1207 A HN 0.489 nan 8.150 nan 0.000 0.458 1208 I N -1.042 119.474 120.570 -0.090 0.000 2.339 1208 I HA -0.116 4.050 4.170 -0.007 0.000 0.245 1208 I C 2.795 178.781 176.117 -0.218 0.000 1.096 1208 I CA 0.914 61.995 61.300 -0.365 0.000 1.408 1208 I CB -0.157 37.646 38.000 -0.329 0.000 1.092 1208 I HN 0.314 nan 8.210 nan 0.000 0.423 1209 A N 0.434 123.195 122.820 -0.099 0.000 2.066 1209 A HA -0.135 4.181 4.320 -0.007 0.000 0.218 1209 A C 1.866 179.440 177.584 -0.018 0.000 1.157 1209 A CA 1.452 53.458 52.037 -0.052 0.000 0.670 1209 A CB -0.808 18.180 19.000 -0.021 0.000 0.804 1209 A HN 0.485 nan 8.150 nan 0.000 0.453 1210 N N -0.158 118.543 118.700 0.002 0.000 2.333 1210 N HA 0.055 4.791 4.740 -0.007 0.000 0.178 1210 N C 1.815 177.358 175.510 0.055 0.000 1.018 1210 N CA 0.684 53.755 53.050 0.034 0.000 0.882 1210 N CB -0.112 38.401 38.487 0.045 0.000 0.984 1210 N HN 0.456 nan 8.380 nan 0.000 0.434 1211 A N 0.890 123.749 122.820 0.065 0.000 2.066 1211 A HA -0.036 4.280 4.320 -0.007 0.000 0.218 1211 A C 2.006 179.636 177.584 0.076 0.000 1.157 1211 A CA 0.691 52.797 52.037 0.114 0.000 0.670 1211 A CB -0.251 18.916 19.000 0.279 0.000 0.804 1211 A HN 0.211 nan 8.150 nan 0.000 0.453 1212 L N -0.086 121.146 121.223 0.015 0.000 2.095 1212 L HA 0.045 4.381 4.340 -0.007 0.000 0.204 1212 L C 2.116 179.022 176.870 0.060 0.000 1.080 1212 L CA 1.494 56.348 54.840 0.024 0.000 0.759 1212 L CB -0.523 41.523 42.059 -0.021 0.000 0.914 1212 L HN 0.399 nan 8.230 nan 0.000 0.439 1213 I N -0.499 120.102 120.570 0.052 0.000 2.163 1213 I HA -0.317 3.849 4.170 -0.007 0.000 0.243 1213 I C 2.043 178.214 176.117 0.090 0.000 1.085 1213 I CA 1.875 63.210 61.300 0.059 0.000 1.347 1213 I CB -0.902 37.126 38.000 0.047 0.000 1.044 1213 I HN 0.254 nan 8.210 nan 0.000 0.408 1214 T N -0.387 114.239 114.554 0.120 0.000 2.977 1214 T HA -0.172 4.174 4.350 -0.007 0.000 0.271 1214 T C 1.672 176.543 174.700 0.284 0.000 1.105 1214 T CA 1.383 63.594 62.100 0.185 0.000 1.116 1214 T CB -0.176 68.808 68.868 0.193 0.000 0.878 1214 T HN 0.343 nan 8.240 nan 0.000 0.509 1215 E N 1.583 121.934 120.200 0.251 0.000 2.102 1215 E HA 0.022 4.368 4.350 -0.007 0.000 0.190 1215 E C 2.250 178.922 176.600 0.120 0.000 0.971 1215 E CA 0.771 57.329 56.400 0.263 0.000 0.821 1215 E CB -0.059 29.788 29.700 0.245 0.000 0.777 1215 E HN 0.331 nan 8.360 nan 0.000 0.460 1216 R N 0.161 120.715 120.500 0.090 0.000 2.148 1216 R HA 0.062 4.398 4.340 -0.007 0.000 0.227 1216 R C 2.457 178.783 176.300 0.044 0.000 1.103 1216 R CA 1.016 57.152 56.100 0.059 0.000 0.983 1216 R CB -0.221 30.109 30.300 0.050 0.000 0.874 1216 R HN 0.110 nan 8.270 nan 0.000 0.451 1217 R N 0.553 121.084 120.500 0.051 0.000 2.073 1217 R HA -0.001 4.335 4.340 -0.007 0.000 0.229 1217 R C 2.308 178.608 176.300 -0.000 0.000 1.120 1217 R CA 0.855 56.974 56.100 0.032 0.000 0.967 1217 R CB -0.146 30.183 30.300 0.048 0.000 0.862 1217 R HN 0.086 nan 8.270 nan 0.000 0.436 1218 R N 0.006 120.491 120.500 -0.025 0.000 2.235 1218 R HA -0.047 4.289 4.340 -0.007 0.000 0.213 1218 R C 1.160 177.394 176.300 -0.111 0.000 1.059 1218 R CA 1.214 57.239 56.100 -0.125 0.000 0.997 1218 R CB 0.156 30.250 30.300 -0.343 0.000 0.884 1218 R HN 0.130 nan 8.270 nan 0.000 0.462 1219 T N 0.283 114.805 114.554 -0.054 0.000 3.014 1219 T HA -0.068 4.278 4.350 -0.007 0.000 0.263 1219 T C 1.467 176.160 174.700 -0.012 0.000 1.078 1219 T CA 1.236 63.320 62.100 -0.026 0.000 1.135 1219 T CB 0.111 68.989 68.868 0.016 0.000 0.895 1219 T HN 0.241 nan 8.240 nan 0.000 0.480 1220 K N 2.217 122.613 120.400 -0.006 0.000 2.062 1220 K HA 0.194 4.510 4.320 -0.007 0.000 0.205 1220 K C 2.257 178.840 176.600 -0.028 0.000 1.051 1220 K CA 1.388 57.674 56.287 -0.001 0.000 0.941 1220 K CB -0.600 31.905 32.500 0.008 0.000 0.719 1220 K HN 0.155 nan 8.250 nan 0.000 0.440 1221 A N 1.264 124.060 122.820 -0.041 0.000 1.865 1221 A HA -0.147 4.169 4.320 -0.007 0.000 0.217 1221 A C 2.328 179.871 177.584 -0.068 0.000 1.191 1221 A CA 2.065 54.069 52.037 -0.055 0.000 0.623 1221 A CB -0.684 18.277 19.000 -0.064 0.000 0.826 1221 A HN 0.442 nan 8.150 nan 0.000 0.444 1222 M N -1.169 118.385 119.600 -0.076 0.000 2.149 1222 M HA -0.208 4.268 4.480 -0.007 0.000 0.261 1222 M C 2.240 178.482 176.300 -0.097 0.000 1.064 1222 M CA 2.087 57.339 55.300 -0.080 0.000 1.102 1222 M CB -0.401 32.151 32.600 -0.079 0.000 1.369 1222 M HN 0.696 nan 8.290 nan 0.000 0.408 1223 E N 0.491 120.630 120.200 -0.101 0.000 2.072 1223 E HA -0.221 4.125 4.350 -0.007 0.000 0.191 1223 E C 1.351 177.866 176.600 -0.142 0.000 0.985 1223 E CA 1.409 57.714 56.400 -0.159 0.000 0.801 1223 E CB 0.119 29.756 29.700 -0.106 0.000 0.750 1223 E HN 0.363 nan 8.360 nan 0.000 0.452 1224 D N 0.281 120.626 120.400 -0.093 0.000 2.123 1224 D HA -0.163 4.472 4.640 -0.007 0.000 0.196 1224 D C 1.794 178.031 176.300 -0.105 0.000 0.992 1224 D CA 1.512 55.461 54.000 -0.085 0.000 0.833 1224 D CB -0.335 40.426 40.800 -0.065 0.000 0.954 1224 D HN 0.322 nan 8.370 nan 0.000 0.455 1225 A N 0.319 123.079 122.820 -0.099 0.000 1.898 1225 A HA -0.096 4.220 4.320 -0.007 0.000 0.216 1225 A C 2.360 179.908 177.584 -0.060 0.000 1.181 1225 A CA 0.859 52.836 52.037 -0.100 0.000 0.620 1225 A CB -0.718 18.252 19.000 -0.050 0.000 0.819 1225 A HN 0.229 nan 8.150 nan 0.000 0.442 1226 L N -1.385 119.798 121.223 -0.067 0.000 2.141 1226 L HA -0.097 4.239 4.340 -0.007 0.000 0.209 1226 L C 2.733 179.544 176.870 -0.099 0.000 1.094 1226 L CA 1.524 56.324 54.840 -0.067 0.000 0.763 1226 L CB -0.333 41.613 42.059 -0.188 0.000 0.908 1226 L HN 0.442 nan 8.230 nan 0.000 0.437 1227 R N 0.065 120.480 120.500 -0.141 0.000 2.161 1227 R HA -0.008 4.328 4.340 -0.007 0.000 0.213 1227 R C 2.327 178.574 176.300 -0.087 0.000 1.055 1227 R CA 0.929 56.956 56.100 -0.122 0.000 0.996 1227 R CB -0.032 30.195 30.300 -0.123 0.000 0.901 1227 R HN 0.264 nan 8.270 nan 0.000 0.456 1228 A N 0.458 123.206 122.820 -0.120 0.000 1.877 1228 A HA -0.170 4.146 4.320 -0.007 0.000 0.216 1228 A C 1.726 179.218 177.584 -0.153 0.000 1.186 1228 A CA 1.335 53.277 52.037 -0.157 0.000 0.620 1228 A CB -0.737 18.122 19.000 -0.235 0.000 0.822 1228 A HN 0.380 nan 8.150 nan 0.000 0.443 1229 H N -1.301 117.727 119.070 -0.070 0.000 2.321 1229 H HA 0.035 4.589 4.556 -0.002 0.000 0.300 1229 H C 1.848 177.142 175.328 -0.057 0.000 1.087 1229 H CA 1.642 57.651 56.048 -0.065 0.000 1.319 1229 H CB -0.163 29.554 29.762 -0.075 0.000 1.379 1229 H HN 0.669 nan 8.280 nan 0.000 0.501 1230 G N -0.730 108.106 108.800 0.060 0.000 2.183 1230 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.168 1230 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.168 1230 G C 1.239 176.141 174.900 0.002 0.000 1.008 1230 G CA 0.349 45.459 45.100 0.017 0.000 0.677 1230 G HN 0.320 nan 8.290 nan 0.000 0.498 1231 L N 0.425 121.641 121.223 -0.011 0.000 2.141 1231 L HA 0.254 4.590 4.340 -0.007 0.000 0.209 1231 L C 1.688 178.517 176.870 -0.069 0.000 1.094 1231 L CA 1.654 56.471 54.840 -0.038 0.000 0.763 1231 L CB -0.242 41.780 42.059 -0.061 0.000 0.908 1231 L HN 0.635 nan 8.230 nan 0.000 0.437 1232 I N -6.159 114.325 120.570 -0.143 0.000 2.934 1232 I HA 0.441 4.607 4.170 -0.007 0.000 0.306 1232 I C -0.262 175.783 176.117 -0.121 0.000 1.110 1232 I CA -1.171 60.003 61.300 -0.211 0.000 1.019 1232 I CB 1.447 39.021 38.000 -0.710 0.000 1.227 1232 I HN -0.267 nan 8.210 nan 0.000 0.434 1233 D N 0.000 120.414 120.400 0.023 0.000 6.856 1233 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 1233 D CA 0.000 54.051 54.000 0.085 0.000 0.868 1233 D CB 0.000 40.930 40.800 0.216 0.000 0.688 1233 D HN 0.000 nan 8.370 nan 0.000 0.683