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 2ved_1_A DATA FIRST_RESID 197 DATA SEQUENCE DKRIKDEEDV EKELGLPVLG SIQKFNXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXMTNTRR STSSLIVHEQ PKSPISEKFR GIRSNIMFAN PDSAVQSIVI DATA SEQUENCE TSEAPGAGMS TIAANLAVAY AQAGYKTLIV DGDMRKPTQH YIFNLPNNEG DATA SEQUENCE LSSLLLNWST YQDSIISTEI EDLDVLTSGP IPPNPSELIT SRAFANLYDT DATA SEQUENCE LLMNYNFVII DTPPVNTVTD AQLFSKFTGN VVYVVNSENN NKDEVKKGKE DATA SEQUENCE LIEATGAKLL GVVLNRMPKD KSASYYAYYG 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 197 D HA 0.000 nan 4.640 nan 0.000 0.175 197 D C 0.000 176.296 176.300 -0.007 0.000 2.045 197 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 197 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 198 K N 1.089 121.486 120.400 -0.006 0.000 2.373 198 K HA 0.300 4.621 4.320 0.000 0.000 0.202 198 K C 0.774 177.372 176.600 -0.003 0.000 1.025 198 K CA -0.301 55.985 56.287 -0.003 0.000 1.115 198 K CB 1.040 33.540 32.500 -0.001 0.000 0.858 198 K HN 0.154 nan 8.250 nan 0.000 0.525 199 R N 1.143 121.638 120.500 -0.008 0.000 2.643 199 R HA 0.241 4.582 4.340 0.000 0.000 0.270 199 R C 0.326 176.621 176.300 -0.009 0.000 1.061 199 R CA -0.134 55.959 56.100 -0.011 0.000 1.107 199 R CB 0.575 30.864 30.300 -0.018 0.000 0.999 199 R HN 0.013 nan 8.270 nan 0.000 0.460 200 I N 4.275 124.839 120.570 -0.009 0.000 2.347 200 I HA -0.012 4.158 4.170 0.000 0.000 0.294 200 I C 0.919 177.024 176.117 -0.020 0.000 1.090 200 I CA 0.362 61.657 61.300 -0.009 0.000 1.314 200 I CB 0.674 38.674 38.000 -0.000 0.000 1.423 200 I HN 0.559 nan 8.210 nan 0.000 0.503 201 K N 4.240 124.627 120.400 -0.022 0.000 2.276 201 K HA 0.090 4.410 4.320 0.000 0.000 0.198 201 K C 0.185 176.763 176.600 -0.036 0.000 1.052 201 K CA 0.400 56.669 56.287 -0.030 0.000 0.984 201 K CB 0.298 32.782 32.500 -0.027 0.000 0.836 201 K HN 0.731 nan 8.250 nan 0.000 0.490 202 D N -0.617 119.763 120.400 -0.033 0.000 2.643 202 D HA -0.030 4.610 4.640 0.000 0.000 0.283 202 D C -0.054 176.225 176.300 -0.035 0.000 1.242 202 D CA -0.460 53.515 54.000 -0.042 0.000 0.863 202 D CB 0.890 41.663 40.800 -0.046 0.000 1.382 202 D HN 0.049 nan 8.370 nan 0.000 0.444 203 E N -0.110 120.063 120.200 -0.046 0.000 2.268 203 E HA -0.189 4.162 4.350 0.000 0.000 0.195 203 E C 1.449 178.038 176.600 -0.019 0.000 0.995 203 E CA 0.805 57.186 56.400 -0.032 0.000 0.836 203 E CB 0.056 29.730 29.700 -0.043 0.000 0.763 203 E HN 0.523 nan 8.360 nan 0.000 0.491 204 E N 1.333 121.519 120.200 -0.023 0.000 2.038 204 E HA -0.230 4.120 4.350 0.000 0.000 0.195 204 E C 1.440 178.036 176.600 -0.006 0.000 1.000 204 E CA 1.581 57.973 56.400 -0.013 0.000 0.803 204 E CB 0.014 29.704 29.700 -0.016 0.000 0.750 204 E HN 0.274 nan 8.360 nan 0.000 0.448 205 D N -0.004 120.391 120.400 -0.007 0.000 2.178 205 D HA -0.127 4.513 4.640 0.000 0.000 0.201 205 D C 2.085 178.390 176.300 0.010 0.000 0.980 205 D CA 0.655 54.654 54.000 -0.001 0.000 0.842 205 D CB -0.132 40.666 40.800 -0.005 0.000 0.948 205 D HN 0.092 nan 8.370 nan 0.000 0.472 206 V N 1.113 121.034 119.914 0.012 0.000 2.233 206 V HA -0.274 3.846 4.120 0.000 0.000 0.247 206 V C 2.508 178.619 176.094 0.028 0.000 1.050 206 V CA 1.965 64.282 62.300 0.028 0.000 1.010 206 V CB -0.568 31.273 31.823 0.030 0.000 0.637 206 V HN 0.108 nan 8.190 nan 0.000 0.444 207 E N 1.030 121.242 120.200 0.019 0.000 2.068 207 E HA -0.325 4.026 4.350 0.000 0.000 0.207 207 E C 2.075 178.685 176.600 0.017 0.000 1.032 207 E CA 2.523 58.933 56.400 0.018 0.000 0.839 207 E CB -0.407 29.299 29.700 0.010 0.000 0.758 207 E HN 0.560 nan 8.360 nan 0.000 0.457 208 K N -0.049 120.359 120.400 0.012 0.000 2.062 208 K HA -0.086 4.234 4.320 0.000 0.000 0.205 208 K C 1.872 178.480 176.600 0.014 0.000 1.051 208 K CA 1.664 57.957 56.287 0.011 0.000 0.941 208 K CB -0.033 32.470 32.500 0.006 0.000 0.719 208 K HN 0.055 nan 8.250 nan 0.000 0.440 209 E N -0.190 120.021 120.200 0.019 0.000 2.318 209 E HA 0.064 4.414 4.350 0.000 0.000 0.193 209 E C 1.398 178.016 176.600 0.030 0.000 0.998 209 E CA 0.770 57.184 56.400 0.023 0.000 0.859 209 E CB 0.466 30.181 29.700 0.026 0.000 0.812 209 E HN 0.425 nan 8.360 nan 0.000 0.492 210 L N -2.118 119.126 121.223 0.035 0.000 3.227 210 L HA 0.349 4.690 4.340 0.000 0.000 0.287 210 L C 1.084 177.973 176.870 0.031 0.000 1.161 210 L CA 0.208 55.072 54.840 0.040 0.000 1.048 210 L CB 0.577 42.679 42.059 0.071 0.000 1.541 210 L HN 0.048 nan 8.230 nan 0.000 0.590 211 G N 2.053 110.870 108.800 0.028 0.000 2.246 211 G HA2 -0.254 3.706 3.960 0.000 0.000 0.273 211 G HA3 -0.254 3.706 3.960 0.000 0.000 0.273 211 G C -0.259 174.659 174.900 0.031 0.000 1.055 211 G CA 0.322 45.437 45.100 0.024 0.000 0.851 211 G HN 0.200 nan 8.290 nan 0.000 0.500 212 L N 0.286 121.533 121.223 0.042 0.000 2.341 212 L HA 0.602 4.942 4.340 0.000 0.000 0.267 212 L C -1.826 175.077 176.870 0.054 0.000 1.009 212 L CA -2.534 52.337 54.840 0.052 0.000 0.819 212 L CB 2.425 44.527 42.059 0.072 0.000 1.323 212 L HN -0.043 nan 8.230 nan 0.000 0.425 213 P HA 0.120 nan 4.420 nan 0.000 0.275 213 P C -0.837 176.504 177.300 0.068 0.000 1.227 213 P CA -0.266 62.869 63.100 0.059 0.000 0.781 213 P CB 1.243 32.982 31.700 0.066 0.000 0.906 214 V N 4.760 124.709 119.914 0.058 0.000 2.385 214 V HA 0.073 4.193 4.120 0.000 0.000 0.269 214 V C 1.742 177.882 176.094 0.077 0.000 1.043 214 V CA -0.110 62.226 62.300 0.060 0.000 0.906 214 V CB 0.553 32.397 31.823 0.036 0.000 0.995 214 V HN 0.448 nan 8.190 nan 0.000 0.467 215 L N 4.360 125.634 121.223 0.085 0.000 2.395 215 L HA 0.396 4.737 4.340 0.000 0.000 0.218 215 L C 1.078 178.001 176.870 0.088 0.000 1.130 215 L CA 0.868 55.764 54.840 0.092 0.000 0.826 215 L CB -0.378 41.739 42.059 0.097 0.000 0.941 215 L HN 0.813 nan 8.230 nan 0.000 0.451 216 G N -1.557 107.297 108.800 0.089 0.000 2.361 216 G HA2 0.309 4.269 3.960 0.000 0.000 0.299 216 G HA3 0.309 4.269 3.960 0.000 0.000 0.299 216 G C -1.504 173.456 174.900 0.101 0.000 1.544 216 G CA -0.588 44.580 45.100 0.113 0.000 0.860 216 G HN -0.209 nan 8.290 nan 0.000 0.610 217 S N 0.307 116.130 115.700 0.206 0.000 2.473 217 S HA 0.682 5.152 4.470 0.000 0.000 0.307 217 S C -0.108 174.626 174.600 0.223 0.000 1.094 217 S CA -0.680 57.622 58.200 0.170 0.000 1.070 217 S CB 1.065 64.356 63.200 0.153 0.000 1.019 217 S HN 0.519 nan 8.310 nan 0.000 0.480 218 I N 4.023 124.655 120.570 0.104 0.000 2.339 218 I HA 0.277 4.447 4.170 0.000 0.000 0.290 218 I C 0.591 176.773 176.117 0.109 0.000 0.994 218 I CA -0.696 60.679 61.300 0.125 0.000 1.191 218 I CB 1.095 39.093 38.000 -0.004 0.000 1.343 218 I HN 0.733 nan 8.210 nan 0.000 0.458 219 Q N 5.139 125.022 119.800 0.137 0.000 2.249 219 Q HA 0.406 4.746 4.340 0.000 0.000 0.226 219 Q C -0.300 175.647 176.000 -0.088 0.000 0.983 219 Q CA -0.888 54.856 55.803 -0.099 0.000 0.930 219 Q CB 1.390 29.866 28.738 -0.436 0.000 1.193 219 Q HN 0.388 nan 8.270 nan 0.000 0.508 220 K N 1.060 121.377 120.400 -0.138 0.000 2.412 220 K HA 0.084 4.405 4.320 0.000 0.000 0.284 220 K C -0.928 175.670 176.600 -0.004 0.000 1.046 220 K CA -0.411 55.773 56.287 -0.172 0.000 0.999 220 K CB 0.228 32.651 32.500 -0.128 0.000 0.941 220 K HN 0.349 nan 8.250 nan 0.000 0.474 221 F N 3.482 123.437 119.950 0.010 0.000 2.629 221 F HA -0.029 4.498 4.527 0.001 0.000 0.369 221 F C 0.937 176.740 175.800 0.006 0.000 1.125 221 F CA 0.032 58.047 58.000 0.025 0.000 1.330 221 F CB -0.234 38.787 39.000 0.035 0.000 1.071 221 F HN 0.695 nan 8.300 nan 0.000 0.595 1002 T N 2.267 116.833 114.554 0.020 0.000 2.698 1002 T HA -0.071 4.279 4.350 0.000 0.000 0.260 1002 T C 1.355 176.089 174.700 0.056 0.000 1.044 1002 T CA 2.209 64.323 62.100 0.023 0.000 1.149 1002 T CB -0.464 68.429 68.868 0.041 0.000 0.864 1002 T HN 0.506 nan 8.240 nan 0.000 0.419 1003 N N 1.795 120.557 118.700 0.103 0.000 2.512 1003 N HA -0.060 4.681 4.740 0.000 0.000 0.183 1003 N C 1.422 177.022 175.510 0.150 0.000 1.073 1003 N CA 1.344 54.504 53.050 0.184 0.000 0.911 1003 N CB -0.791 37.840 38.487 0.240 0.000 0.964 1003 N HN 0.542 nan 8.380 nan 0.000 0.447 1004 T N -4.221 110.367 114.554 0.058 0.000 3.040 1004 T HA 0.249 4.599 4.350 0.000 0.000 0.250 1004 T C 0.594 175.270 174.700 -0.040 0.000 1.058 1004 T CA -0.437 61.644 62.100 -0.031 0.000 0.988 1004 T CB -0.154 68.629 68.868 -0.141 0.000 0.993 1004 T HN 0.153 nan 8.240 nan 0.000 0.519 1005 R N 1.564 122.046 120.500 -0.030 0.000 3.205 1005 R HA -0.178 4.162 4.340 0.000 0.000 0.249 1005 R C -0.157 176.098 176.300 -0.075 0.000 0.937 1005 R CA 0.567 56.623 56.100 -0.074 0.000 0.641 1005 R CB -1.968 28.271 30.300 -0.102 0.000 1.114 1005 R HN 0.543 nan 8.270 nan 0.000 0.451 1006 R N -1.024 119.440 120.500 -0.061 0.000 3.525 1006 R HA -0.197 4.143 4.340 0.000 0.000 0.276 1006 R C -0.228 176.033 176.300 -0.066 0.000 1.116 1006 R CA 1.109 57.175 56.100 -0.057 0.000 0.745 1006 R CB -1.448 28.820 30.300 -0.054 0.000 1.185 1006 R HN 0.503 nan 8.270 nan 0.000 0.454 1007 S N -0.646 115.003 115.700 -0.084 0.000 2.564 1007 S HA 0.195 4.665 4.470 0.000 0.000 0.278 1007 S C 1.507 176.056 174.600 -0.086 0.000 1.333 1007 S CA 0.240 58.381 58.200 -0.097 0.000 1.048 1007 S CB 1.210 64.328 63.200 -0.136 0.000 0.900 1007 S HN 0.340 nan 8.310 nan 0.000 0.505 1008 T N 0.525 115.037 114.554 -0.071 0.000 3.069 1008 T HA 0.305 4.655 4.350 0.000 0.000 0.252 1008 T C 0.663 175.334 174.700 -0.049 0.000 1.053 1008 T CA 0.195 62.265 62.100 -0.050 0.000 0.964 1008 T CB -0.382 68.464 68.868 -0.036 0.000 1.005 1008 T HN 0.729 nan 8.240 nan 0.000 0.532 1009 S N 0.606 116.265 115.700 -0.069 0.000 2.806 1009 S HA 0.556 5.026 4.470 0.000 0.000 0.306 1009 S C 0.966 175.499 174.600 -0.111 0.000 1.167 1009 S CA 0.001 58.159 58.200 -0.069 0.000 0.847 1009 S CB 1.368 64.532 63.200 -0.059 0.000 1.216 1009 S HN 0.233 nan 8.310 nan 0.000 0.532 1010 S N -0.386 115.256 115.700 -0.095 0.000 2.558 1010 S HA 0.146 4.616 4.470 0.000 0.000 0.217 1010 S C 0.724 175.231 174.600 -0.156 0.000 0.975 1010 S CA -0.026 58.109 58.200 -0.108 0.000 0.912 1010 S CB -0.633 62.593 63.200 0.044 0.000 0.776 1010 S HN 0.680 nan 8.310 nan 0.000 0.526 1011 L N 2.457 123.580 121.223 -0.166 0.000 2.672 1011 L HA 0.483 4.824 4.340 0.000 0.000 0.238 1011 L C 0.804 177.604 176.870 -0.116 0.000 1.392 1011 L CA -0.205 54.525 54.840 -0.183 0.000 1.238 1011 L CB -1.007 40.913 42.059 -0.232 0.000 1.548 1011 L HN 0.242 nan 8.230 nan 0.000 0.423 1012 I N -0.389 120.080 120.570 -0.168 0.000 2.208 1012 I HA -0.262 3.909 4.170 0.000 0.000 0.245 1012 I C 1.989 178.062 176.117 -0.074 0.000 1.097 1012 I CA 0.995 62.209 61.300 -0.143 0.000 1.363 1012 I CB -0.308 37.571 38.000 -0.201 0.000 1.051 1012 I HN 0.284 nan 8.210 nan 0.000 0.413 1013 V N 0.470 120.330 119.914 -0.090 0.000 2.568 1013 V HA -0.324 3.796 4.120 0.000 0.000 0.253 1013 V C 2.389 178.505 176.094 0.037 0.000 1.072 1013 V CA 2.410 64.691 62.300 -0.031 0.000 1.084 1013 V CB -1.014 30.748 31.823 -0.102 0.000 0.676 1013 V HN 0.547 nan 8.190 nan 0.000 0.469 1014 H N -0.293 118.742 119.070 -0.058 0.000 2.388 1014 H HA 0.049 4.605 4.556 0.000 0.000 0.304 1014 H C 2.252 177.564 175.328 -0.026 0.000 1.049 1014 H CA 1.145 57.180 56.048 -0.022 0.000 1.371 1014 H CB 0.164 29.923 29.762 -0.005 0.000 1.436 1014 H HN 0.219 nan 8.280 nan 0.000 0.544 1015 E N 0.307 120.396 120.200 -0.186 0.000 2.077 1015 E HA -0.090 4.260 4.350 0.000 0.000 0.193 1015 E C 0.212 176.710 176.600 -0.170 0.000 0.989 1015 E CA 0.980 57.251 56.400 -0.215 0.000 0.800 1015 E CB 0.175 29.807 29.700 -0.114 0.000 0.746 1015 E HN 0.508 nan 8.360 nan 0.000 0.452 1016 Q N -0.461 119.272 119.800 -0.111 0.000 3.230 1016 Q HA 0.166 4.506 4.340 0.000 0.000 0.303 1016 Q C -2.050 173.937 176.000 -0.022 0.000 0.884 1016 Q CA -1.407 54.356 55.803 -0.068 0.000 0.859 1016 Q CB 1.539 30.239 28.738 -0.063 0.000 1.432 1016 Q HN 0.093 nan 8.270 nan 0.000 0.403 1017 P HA -0.148 nan 4.420 nan 0.000 0.219 1017 P C 0.470 177.799 177.300 0.048 0.000 1.146 1017 P CA 1.121 64.229 63.100 0.013 0.000 0.808 1017 P CB 0.500 32.203 31.700 0.004 0.000 0.779 1018 K N 0.104 120.544 120.400 0.066 0.000 2.437 1018 K HA 0.141 4.461 4.320 0.000 0.000 0.205 1018 K C 0.727 177.449 176.600 0.203 0.000 1.026 1018 K CA -0.097 56.268 56.287 0.130 0.000 1.153 1018 K CB 0.296 32.896 32.500 0.166 0.000 0.863 1018 K HN 0.192 nan 8.250 nan 0.000 0.502 1019 S N 0.037 115.818 115.700 0.134 0.000 2.601 1019 S HA 0.222 4.692 4.470 0.000 0.000 0.271 1019 S C -2.054 172.642 174.600 0.160 0.000 1.305 1019 S CA -1.277 57.016 58.200 0.155 0.000 1.022 1019 S CB 1.464 64.711 63.200 0.079 0.000 0.940 1019 S HN -0.191 nan 8.310 nan 0.000 0.525 1020 P HA -0.147 nan 4.420 nan 0.000 0.216 1020 P C 1.511 178.827 177.300 0.027 0.000 1.157 1020 P CA 1.006 64.153 63.100 0.078 0.000 0.880 1020 P CB -0.062 31.761 31.700 0.205 0.000 0.791 1021 I N -0.688 120.005 120.570 0.204 0.000 2.194 1021 I HA -0.219 3.951 4.170 0.000 0.000 0.246 1021 I C 2.035 178.305 176.117 0.254 0.000 1.093 1021 I CA 1.953 63.412 61.300 0.264 0.000 1.355 1021 I CB -1.520 36.684 38.000 0.341 0.000 1.046 1021 I HN -0.004 nan 8.210 nan 0.000 0.413 1022 S N 0.397 116.238 115.700 0.234 0.000 2.368 1022 S HA -0.134 4.337 4.470 0.000 0.000 0.224 1022 S C 1.784 176.485 174.600 0.168 0.000 1.029 1022 S CA 0.889 59.250 58.200 0.269 0.000 0.988 1022 S CB -0.162 63.122 63.200 0.139 0.000 0.838 1022 S HN 0.431 nan 8.310 nan 0.000 0.462 1023 E N 1.501 121.727 120.200 0.042 0.000 2.110 1023 E HA -0.089 4.261 4.350 0.000 0.000 0.193 1023 E C 1.943 178.470 176.600 -0.122 0.000 0.988 1023 E CA 0.803 57.173 56.400 -0.050 0.000 0.804 1023 E CB -0.165 29.471 29.700 -0.106 0.000 0.745 1023 E HN 0.355 nan 8.360 nan 0.000 0.458 1024 K N 0.151 120.430 120.400 -0.202 0.000 2.097 1024 K HA -0.075 4.245 4.320 0.000 0.000 0.205 1024 K C 2.104 178.576 176.600 -0.213 0.000 1.050 1024 K CA 0.612 56.718 56.287 -0.303 0.000 0.938 1024 K CB -0.530 31.735 32.500 -0.391 0.000 0.718 1024 K HN 0.152 nan 8.250 nan 0.000 0.442 1025 F N 1.606 121.549 119.950 -0.012 0.000 2.216 1025 F HA -0.111 4.417 4.527 0.001 0.000 0.300 1025 F C 2.404 178.189 175.800 -0.024 0.000 1.085 1025 F CA 1.191 59.202 58.000 0.018 0.000 1.326 1025 F CB -0.195 38.834 39.000 0.048 0.000 1.027 1025 F HN -0.003 nan 8.300 nan 0.000 0.497 1026 R N -0.207 120.357 120.500 0.107 0.000 2.092 1026 R HA -0.088 4.252 4.340 0.000 0.000 0.231 1026 R C 2.580 178.848 176.300 -0.053 0.000 1.119 1026 R CA 1.065 57.161 56.100 -0.006 0.000 0.970 1026 R CB -1.175 29.110 30.300 -0.026 0.000 0.864 1026 R HN 0.400 nan 8.270 nan 0.000 0.440 1027 G N 1.709 110.469 108.800 -0.066 0.000 2.459 1027 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 1027 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 1027 G C 1.471 176.358 174.900 -0.022 0.000 1.183 1027 G CA 0.694 45.757 45.100 -0.063 0.000 0.776 1027 G HN 0.152 nan 8.290 nan 0.000 0.552 1028 I N 0.445 121.010 120.570 -0.009 0.000 2.194 1028 I HA -0.222 3.948 4.170 0.000 0.000 0.246 1028 I C 2.834 178.968 176.117 0.029 0.000 1.093 1028 I CA 1.544 62.868 61.300 0.041 0.000 1.355 1028 I CB -0.267 37.779 38.000 0.077 0.000 1.046 1028 I HN 0.156 nan 8.210 nan 0.000 0.413 1029 R N 0.773 121.263 120.500 -0.016 0.000 2.080 1029 R HA -0.194 4.147 4.340 0.000 0.000 0.236 1029 R C 2.435 178.566 176.300 -0.283 0.000 1.137 1029 R CA 2.241 58.225 56.100 -0.192 0.000 0.943 1029 R CB -0.268 29.797 30.300 -0.392 0.000 0.846 1029 R HN 0.205 nan 8.270 nan 0.000 0.431 1030 S N 1.083 116.641 115.700 -0.237 0.000 2.353 1030 S HA -0.163 4.308 4.470 0.000 0.000 0.222 1030 S C 1.362 175.726 174.600 -0.394 0.000 1.035 1030 S CA 1.838 59.836 58.200 -0.337 0.000 1.025 1030 S CB -0.392 62.755 63.200 -0.089 0.000 0.902 1030 S HN 0.686 nan 8.310 nan 0.000 0.440 1031 N N 0.944 119.611 118.700 -0.055 0.000 2.336 1031 N HA 0.183 4.924 4.740 0.000 0.000 0.189 1031 N C 1.121 176.668 175.510 0.062 0.000 1.113 1031 N CA 0.132 53.252 53.050 0.116 0.000 0.858 1031 N CB -0.609 38.068 38.487 0.316 0.000 0.970 1031 N HN 0.365 nan 8.380 nan 0.000 0.471 1032 I N 0.619 121.193 120.570 0.007 0.000 2.163 1032 I HA -0.280 3.890 4.170 0.000 0.000 0.243 1032 I C 2.160 178.272 176.117 -0.009 0.000 1.085 1032 I CA 1.406 62.734 61.300 0.046 0.000 1.347 1032 I CB -0.187 37.877 38.000 0.107 0.000 1.044 1032 I HN 0.144 nan 8.210 nan 0.000 0.408 1033 M N -0.727 118.764 119.600 -0.182 0.000 2.229 1033 M HA -0.156 4.324 4.480 0.000 0.000 0.264 1033 M C 2.077 178.293 176.300 -0.139 0.000 1.063 1033 M CA 1.698 56.864 55.300 -0.224 0.000 1.114 1033 M CB -0.384 31.957 32.600 -0.432 0.000 1.387 1033 M HN 0.108 nan 8.290 nan 0.000 0.420 1034 F N 0.657 120.625 119.950 0.031 0.000 2.293 1034 F HA 0.083 4.611 4.527 0.001 0.000 0.297 1034 F C 2.639 178.464 175.800 0.041 0.000 1.089 1034 F CA 0.772 58.791 58.000 0.031 0.000 1.377 1034 F CB -1.243 37.768 39.000 0.019 0.000 1.051 1034 F HN 0.077 nan 8.300 nan 0.000 0.511 1035 A N -0.732 122.216 122.820 0.213 0.000 2.178 1035 A HA -0.145 4.175 4.320 0.000 0.000 0.218 1035 A C 1.094 178.752 177.584 0.124 0.000 1.157 1035 A CA 1.295 53.424 52.037 0.153 0.000 0.689 1035 A CB -0.640 18.438 19.000 0.129 0.000 0.787 1035 A HN 0.313 nan 8.150 nan 0.000 0.465 1036 N N -0.245 118.530 118.700 0.124 0.000 2.725 1036 N HA 0.264 5.004 4.740 0.000 0.000 0.248 1036 N C -3.473 172.104 175.510 0.110 0.000 1.402 1036 N CA -1.348 51.767 53.050 0.108 0.000 0.766 1036 N CB 1.187 39.738 38.487 0.107 0.000 1.223 1036 N HN -0.010 nan 8.380 nan 0.000 0.515 1037 P HA 0.353 nan 4.420 nan 0.000 0.278 1037 P C -1.003 176.348 177.300 0.086 0.000 1.258 1037 P CA 0.170 63.337 63.100 0.111 0.000 0.811 1037 P CB 0.565 32.332 31.700 0.112 0.000 1.063 1038 D N -0.564 119.884 120.400 0.079 0.000 5.070 1038 D HA -0.071 4.569 4.640 0.000 0.000 0.239 1038 D C -0.379 175.964 176.300 0.071 0.000 1.194 1038 D CA 1.816 55.856 54.000 0.066 0.000 1.284 1038 D CB -1.542 39.291 40.800 0.055 0.000 0.729 1038 D HN 0.880 nan 8.370 nan 0.000 0.365 1039 S N -1.229 114.514 115.700 0.072 0.000 3.027 1039 S HA 0.084 4.554 4.470 0.000 0.000 0.857 1039 S C -0.020 174.639 174.600 0.100 0.000 0.980 1039 S CA 0.112 58.361 58.200 0.081 0.000 1.337 1039 S CB -0.726 62.522 63.200 0.078 0.000 0.952 1039 S HN 1.820 nan 8.310 nan 0.000 0.241 1040 A N 3.837 126.726 122.820 0.114 0.000 2.386 1040 A HA 0.653 4.973 4.320 0.000 0.000 0.248 1040 A C 0.599 178.288 177.584 0.175 0.000 1.082 1040 A CA -0.059 52.066 52.037 0.147 0.000 0.789 1040 A CB 0.717 19.823 19.000 0.177 0.000 1.025 1040 A HN 1.881 nan 8.150 nan 0.000 0.490 1041 V N 2.453 122.492 119.914 0.208 0.000 2.368 1041 V HA 0.093 4.214 4.120 0.000 0.000 0.266 1041 V C 1.234 177.599 176.094 0.452 0.000 1.045 1041 V CA 0.201 62.668 62.300 0.278 0.000 0.899 1041 V CB 0.695 32.681 31.823 0.271 0.000 1.006 1041 V HN 1.132 nan 8.190 nan 0.000 0.470 1042 Q N 3.244 123.243 119.800 0.332 0.000 2.250 1042 Q HA 0.067 4.407 4.340 0.000 0.000 0.200 1042 Q C 0.665 176.613 176.000 -0.087 0.000 0.941 1042 Q CA 0.741 56.729 55.803 0.307 0.000 0.872 1042 Q CB 0.629 29.471 28.738 0.174 0.000 0.965 1042 Q HN 0.860 nan 8.270 nan 0.000 0.480 1043 S N -0.093 115.518 115.700 -0.148 0.000 2.536 1043 S HA 0.599 5.069 4.470 0.000 0.000 0.271 1043 S C -0.553 173.920 174.600 -0.213 0.000 1.134 1043 S CA -1.076 56.885 58.200 -0.398 0.000 0.897 1043 S CB 1.595 64.758 63.200 -0.061 0.000 1.094 1043 S HN 0.327 nan 8.310 nan 0.000 0.473 1044 I N -0.249 120.134 120.570 -0.312 0.000 3.002 1044 I HA 0.874 5.045 4.170 0.000 0.000 0.310 1044 I C -1.378 174.704 176.117 -0.058 0.000 1.087 1044 I CA -1.329 59.929 61.300 -0.069 0.000 1.017 1044 I CB 1.914 39.940 38.000 0.044 0.000 1.226 1044 I HN 0.481 nan 8.210 nan 0.000 0.443 1045 V N 4.650 124.573 119.914 0.015 0.000 2.612 1045 V HA 0.464 4.584 4.120 0.000 0.000 0.301 1045 V C 0.031 176.150 176.094 0.042 0.000 1.046 1045 V CA -0.633 61.673 62.300 0.010 0.000 0.946 1045 V CB 1.865 33.729 31.823 0.068 0.000 1.003 1045 V HN 0.423 nan 8.190 nan 0.000 0.459 1046 I N 3.630 124.214 120.570 0.024 0.000 2.362 1046 I HA 0.550 4.720 4.170 0.000 0.000 0.289 1046 I C 0.105 176.269 176.117 0.078 0.000 0.994 1046 I CA 0.209 61.549 61.300 0.066 0.000 1.158 1046 I CB 1.285 39.318 38.000 0.054 0.000 1.315 1046 I HN 0.702 nan 8.210 nan 0.000 0.451 1047 T N 3.661 118.296 114.554 0.134 0.000 2.681 1047 T HA 0.713 5.063 4.350 0.000 0.000 0.296 1047 T C -1.145 173.639 174.700 0.139 0.000 1.157 1047 T CA -0.321 61.867 62.100 0.147 0.000 1.025 1047 T CB 1.997 70.972 68.868 0.178 0.000 1.441 1047 T HN 0.663 nan 8.240 nan 0.000 0.504 1048 S N -0.809 114.964 115.700 0.122 0.000 2.611 1048 S HA 0.357 4.828 4.470 0.000 0.000 0.268 1048 S C 0.119 174.776 174.600 0.096 0.000 1.156 1048 S CA 0.028 58.197 58.200 -0.052 0.000 0.817 1048 S CB 1.533 64.669 63.200 -0.107 0.000 1.122 1048 S HN 0.847 nan 8.310 nan 0.000 0.466 1049 E N 1.447 121.670 120.200 0.039 0.000 2.216 1049 E HA 0.270 4.620 4.350 0.000 0.000 0.192 1049 E C 0.452 177.085 176.600 0.055 0.000 0.988 1049 E CA 0.840 57.310 56.400 0.116 0.000 0.834 1049 E CB 0.092 29.873 29.700 0.136 0.000 0.772 1049 E HN 0.677 nan 8.360 nan 0.000 0.479 1050 A N 1.453 124.282 122.820 0.015 0.000 2.527 1050 A HA 0.635 4.955 4.320 0.000 0.000 0.293 1050 A C -2.727 174.860 177.584 0.005 0.000 1.117 1050 A CA -1.659 50.385 52.037 0.011 0.000 0.723 1050 A CB 1.471 20.471 19.000 -0.000 0.000 1.313 1050 A HN 0.013 nan 8.150 nan 0.000 0.411 1051 P HA 0.312 nan 4.420 nan 0.000 0.272 1051 P C 0.851 178.149 177.300 -0.005 0.000 1.240 1051 P CA 1.430 64.534 63.100 0.008 0.000 0.791 1051 P CB 0.518 32.226 31.700 0.013 0.000 0.978 1052 G N 0.339 109.136 108.800 -0.005 0.000 2.187 1052 G HA2 -0.274 3.686 3.960 0.000 0.000 0.261 1052 G HA3 -0.274 3.686 3.960 0.000 0.000 0.261 1052 G C 0.919 175.801 174.900 -0.030 0.000 1.000 1052 G CA 0.463 45.553 45.100 -0.016 0.000 0.718 1052 G HN 0.776 nan 8.290 nan 0.000 0.519 1053 A N -1.133 121.669 122.820 -0.031 0.000 2.132 1053 A HA 0.587 4.908 4.320 0.000 0.000 0.213 1053 A C 2.361 179.919 177.584 -0.043 0.000 1.154 1053 A CA 1.842 53.849 52.037 -0.050 0.000 0.753 1053 A CB -0.071 18.888 19.000 -0.068 0.000 0.826 1053 A HN 2.356 nan 8.150 nan 0.000 0.469 1054 G N -1.906 106.885 108.800 -0.016 0.000 2.205 1054 G HA2 -0.240 3.720 3.960 0.000 0.000 0.180 1054 G HA3 -0.240 3.720 3.960 0.000 0.000 0.180 1054 G C 0.930 175.859 174.900 0.048 0.000 1.004 1054 G CA 0.337 45.445 45.100 0.013 0.000 0.670 1054 G HN 0.189 nan 8.290 nan 0.000 0.496 1055 M N 1.104 120.722 119.600 0.030 0.000 2.226 1055 M HA -0.165 4.315 4.480 0.000 0.000 0.257 1055 M C 2.757 179.091 176.300 0.057 0.000 1.070 1055 M CA 2.759 58.084 55.300 0.043 0.000 1.087 1055 M CB -0.586 32.032 32.600 0.031 0.000 1.278 1055 M HN 0.256 nan 8.290 nan 0.000 0.426 1056 S N -0.332 115.397 115.700 0.047 0.000 2.370 1056 S HA -0.137 4.333 4.470 0.000 0.000 0.226 1056 S C 1.925 176.555 174.600 0.051 0.000 1.033 1056 S CA 1.893 60.120 58.200 0.046 0.000 1.011 1056 S CB -0.691 62.533 63.200 0.040 0.000 0.852 1056 S HN 0.517 nan 8.310 nan 0.000 0.457 1057 T N 2.401 116.995 114.554 0.068 0.000 2.788 1057 T HA 0.056 4.407 4.350 0.000 0.000 0.268 1057 T C 1.724 176.496 174.700 0.120 0.000 1.044 1057 T CA 1.018 63.172 62.100 0.091 0.000 1.139 1057 T CB -0.349 68.619 68.868 0.167 0.000 0.867 1057 T HN 0.327 nan 8.240 nan 0.000 0.454 1058 I N 1.112 121.794 120.570 0.186 0.000 2.406 1058 I HA -0.046 4.124 4.170 0.000 0.000 0.249 1058 I C 2.920 179.147 176.117 0.183 0.000 1.122 1058 I CA 0.672 62.157 61.300 0.308 0.000 1.431 1058 I CB -0.458 37.741 38.000 0.332 0.000 1.087 1058 I HN 0.173 nan 8.210 nan 0.000 0.424 1059 A N 1.048 123.938 122.820 0.118 0.000 1.892 1059 A HA -0.243 4.077 4.320 0.000 0.000 0.218 1059 A C 2.521 180.150 177.584 0.074 0.000 1.188 1059 A CA 2.262 54.349 52.037 0.083 0.000 0.631 1059 A CB -0.867 18.163 19.000 0.051 0.000 0.822 1059 A HN 0.433 nan 8.150 nan 0.000 0.447 1060 A N -0.173 122.680 122.820 0.056 0.000 1.872 1060 A HA -0.140 4.180 4.320 0.000 0.000 0.214 1060 A C 1.906 179.493 177.584 0.004 0.000 1.187 1060 A CA 1.730 53.825 52.037 0.097 0.000 0.614 1060 A CB -0.774 18.196 19.000 -0.051 0.000 0.826 1060 A HN 0.629 nan 8.150 nan 0.000 0.442 1061 N N -0.342 118.232 118.700 -0.210 0.000 2.120 1061 N HA -0.144 4.596 4.740 0.000 0.000 0.188 1061 N C 1.539 176.861 175.510 -0.313 0.000 1.024 1061 N CA 1.371 54.138 53.050 -0.472 0.000 0.852 1061 N CB -0.274 37.450 38.487 -1.270 0.000 1.003 1061 N HN 0.356 nan 8.380 nan 0.000 0.424 1062 L N 0.810 121.957 121.223 -0.126 0.000 2.079 1062 L HA -0.063 4.277 4.340 0.000 0.000 0.210 1062 L C 2.013 179.020 176.870 0.228 0.000 1.081 1062 L CA 1.356 56.298 54.840 0.169 0.000 0.752 1062 L CB -0.795 41.435 42.059 0.286 0.000 0.896 1062 L HN 0.176 nan 8.230 nan 0.000 0.433 1063 A N -1.435 121.473 122.820 0.146 0.000 1.902 1063 A HA -0.143 4.177 4.320 0.000 0.000 0.217 1063 A C 2.267 179.951 177.584 0.167 0.000 1.181 1063 A CA 1.930 54.059 52.037 0.153 0.000 0.623 1063 A CB -1.006 18.053 19.000 0.099 0.000 0.818 1063 A HN 0.274 nan 8.150 nan 0.000 0.443 1064 V N -0.093 119.897 119.914 0.127 0.000 2.295 1064 V HA -0.245 3.875 4.120 0.000 0.000 0.246 1064 V C 3.080 179.238 176.094 0.107 0.000 1.049 1064 V CA 1.889 64.258 62.300 0.116 0.000 1.024 1064 V CB -1.322 30.562 31.823 0.102 0.000 0.648 1064 V HN 0.623 nan 8.190 nan 0.000 0.447 1065 A N -0.963 121.905 122.820 0.081 0.000 1.892 1065 A HA -0.298 4.023 4.320 0.000 0.000 0.218 1065 A C 2.092 179.688 177.584 0.019 0.000 1.188 1065 A CA 2.343 54.411 52.037 0.051 0.000 0.631 1065 A CB -0.901 18.135 19.000 0.060 0.000 0.822 1065 A HN 0.568 nan 8.150 nan 0.000 0.447 1066 Y N -0.249 120.024 120.300 -0.045 0.000 2.097 1066 Y HA -0.151 4.400 4.550 0.000 0.000 0.282 1066 Y C 2.988 178.906 175.900 0.031 0.000 1.152 1066 Y CA 1.344 59.366 58.100 -0.130 0.000 1.136 1066 Y CB -0.637 37.715 38.460 -0.179 0.000 0.975 1066 Y HN 0.341 nan 8.280 nan 0.000 0.498 1067 A N -0.187 122.773 122.820 0.234 0.000 1.948 1067 A HA -0.323 3.998 4.320 0.000 0.000 0.220 1067 A C 2.067 179.738 177.584 0.144 0.000 1.177 1067 A CA 2.170 54.322 52.037 0.192 0.000 0.636 1067 A CB -0.778 18.307 19.000 0.141 0.000 0.815 1067 A HN 0.607 nan 8.150 nan 0.000 0.449 1068 Q N -1.078 118.786 119.800 0.106 0.000 2.224 1068 Q HA 0.009 4.349 4.340 0.000 0.000 0.203 1068 Q C 2.146 178.187 176.000 0.069 0.000 0.970 1068 Q CA 1.002 56.852 55.803 0.078 0.000 0.865 1068 Q CB -0.301 28.473 28.738 0.060 0.000 0.922 1068 Q HN 0.697 nan 8.270 nan 0.000 0.445 1069 A N 0.047 122.910 122.820 0.072 0.000 2.239 1069 A HA 0.185 4.506 4.320 0.000 0.000 0.209 1069 A C 1.467 179.163 177.584 0.186 0.000 1.171 1069 A CA 0.896 52.992 52.037 0.098 0.000 0.768 1069 A CB -0.421 18.593 19.000 0.025 0.000 0.790 1069 A HN 0.465 nan 8.150 nan 0.000 0.478 1070 G N -2.429 106.480 108.800 0.182 0.000 2.132 1070 G HA2 -0.276 3.685 3.960 0.000 0.000 0.234 1070 G HA3 -0.276 3.685 3.960 0.000 0.000 0.234 1070 G C -0.094 174.887 174.900 0.136 0.000 0.989 1070 G CA 0.135 45.306 45.100 0.119 0.000 0.676 1070 G HN 0.495 nan 8.290 nan 0.000 0.522 1071 Y N -0.024 120.327 120.300 0.085 0.000 2.316 1071 Y HA 0.443 4.993 4.550 0.000 0.000 0.331 1071 Y C 1.041 177.039 175.900 0.164 0.000 1.083 1071 Y CA -0.645 57.539 58.100 0.141 0.000 1.206 1071 Y CB 1.021 39.619 38.460 0.230 0.000 1.195 1071 Y HN 0.029 nan 8.280 nan 0.000 0.497 1072 K N 2.987 123.551 120.400 0.272 0.000 2.160 1072 K HA 0.030 4.350 4.320 0.000 0.000 0.263 1072 K C -0.747 176.102 176.600 0.414 0.000 1.120 1072 K CA 0.350 56.793 56.287 0.261 0.000 1.115 1072 K CB -0.641 31.940 32.500 0.135 0.000 0.971 1072 K HN 0.518 nan 8.250 nan 0.000 0.400 1073 T N 4.709 119.466 114.554 0.338 0.000 2.837 1073 T HA 0.372 4.723 4.350 0.000 0.000 0.285 1073 T C -0.892 173.790 174.700 -0.029 0.000 0.984 1073 T CA -0.678 61.558 62.100 0.227 0.000 1.049 1073 T CB 0.854 69.837 68.868 0.192 0.000 0.947 1073 T HN 0.393 nan 8.240 nan 0.000 0.472 1074 L N 4.342 125.341 121.223 -0.373 0.000 2.322 1074 L HA 0.700 5.040 4.340 0.000 0.000 0.281 1074 L C -0.781 175.850 176.870 -0.399 0.000 1.014 1074 L CA -0.816 53.625 54.840 -0.665 0.000 0.815 1074 L CB 1.090 42.327 42.059 -1.371 0.000 1.247 1074 L HN 0.712 nan 8.230 nan 0.000 0.421 1075 I N 5.632 126.005 120.570 -0.328 0.000 2.354 1075 I HA 0.571 4.741 4.170 0.000 0.000 0.292 1075 I C -1.244 174.737 176.117 -0.227 0.000 0.989 1075 I CA -0.565 60.594 61.300 -0.236 0.000 1.188 1075 I CB 1.434 39.351 38.000 -0.139 0.000 1.342 1075 I HN 0.392 nan 8.210 nan 0.000 0.457 1076 V N 6.651 126.446 119.914 -0.199 0.000 2.384 1076 V HA 0.263 4.383 4.120 0.000 0.000 0.287 1076 V C -0.261 175.740 176.094 -0.155 0.000 1.020 1076 V CA -0.612 61.587 62.300 -0.170 0.000 0.850 1076 V CB 1.345 33.074 31.823 -0.157 0.000 0.987 1076 V HN 0.640 nan 8.190 nan 0.000 0.436 1077 D N 4.187 124.528 120.400 -0.098 0.000 2.435 1077 D HA 0.202 4.842 4.640 0.000 0.000 0.230 1077 D C 1.067 177.313 176.300 -0.090 0.000 1.215 1077 D CA 0.163 54.123 54.000 -0.065 0.000 0.947 1077 D CB 1.285 42.091 40.800 0.010 0.000 1.048 1077 D HN 0.722 nan 8.370 nan 0.000 0.512 1078 G N 2.603 111.271 108.800 -0.220 0.000 3.314 1078 G HA2 -0.079 3.881 3.960 0.000 0.000 0.238 1078 G HA3 -0.079 3.881 3.960 0.000 0.000 0.238 1078 G C 0.496 175.394 174.900 -0.003 0.000 1.184 1078 G CA -0.285 44.651 45.100 -0.274 0.000 0.806 1078 G HN 0.330 nan 8.290 nan 0.000 0.536 1079 D N 0.856 121.260 120.400 0.006 0.000 2.518 1079 D HA 0.222 4.863 4.640 0.000 0.000 0.230 1079 D C 1.263 177.605 176.300 0.069 0.000 1.138 1079 D CA -0.497 53.539 54.000 0.060 0.000 0.964 1079 D CB 0.165 40.995 40.800 0.050 0.000 1.011 1079 D HN 0.114 nan 8.370 nan 0.000 0.517 1080 M N 2.022 121.669 119.600 0.078 0.000 2.652 1080 M HA 0.165 4.645 4.480 0.000 0.000 0.226 1080 M C 1.203 177.535 176.300 0.053 0.000 1.244 1080 M CA 0.180 55.514 55.300 0.058 0.000 0.986 1080 M CB 0.438 33.070 32.600 0.053 0.000 1.666 1080 M HN 0.078 nan 8.290 nan 0.000 0.460 1081 R N 0.220 120.757 120.500 0.062 0.000 2.197 1081 R HA 0.211 4.551 4.340 0.000 0.000 0.188 1081 R C 0.424 176.767 176.300 0.071 0.000 1.015 1081 R CA 0.356 56.491 56.100 0.057 0.000 1.132 1081 R CB 0.620 30.950 30.300 0.051 0.000 1.134 1081 R HN 0.101 nan 8.270 nan 0.000 0.560 1082 K N 1.713 122.163 120.400 0.083 0.000 3.084 1082 K HA 0.280 4.600 4.320 0.000 0.000 0.172 1082 K C -2.624 174.058 176.600 0.136 0.000 1.078 1082 K CA -1.439 54.911 56.287 0.106 0.000 0.875 1082 K CB 1.793 34.344 32.500 0.085 0.000 1.064 1082 K HN 0.041 nan 8.250 nan 0.000 0.597 1083 P HA -0.007 nan 4.420 nan 0.000 0.269 1083 P C 0.294 177.731 177.300 0.227 0.000 1.209 1083 P CA 0.199 63.416 63.100 0.195 0.000 0.776 1083 P CB 1.188 33.021 31.700 0.221 0.000 0.876 1084 T N -2.913 111.710 114.554 0.115 0.000 3.087 1084 T HA 0.053 4.403 4.350 0.000 0.000 0.283 1084 T C 1.249 175.896 174.700 -0.089 0.000 0.956 1084 T CA -0.257 61.853 62.100 0.016 0.000 0.894 1084 T CB -0.129 68.811 68.868 0.119 0.000 1.160 1084 T HN 0.089 nan 8.240 nan 0.000 0.532 1085 Q N 1.806 121.624 119.800 0.030 0.000 2.167 1085 Q HA -0.108 4.233 4.340 0.000 0.000 0.202 1085 Q C 2.231 178.307 176.000 0.126 0.000 0.970 1085 Q CA 1.798 57.674 55.803 0.122 0.000 0.855 1085 Q CB -0.515 28.324 28.738 0.169 0.000 0.911 1085 Q HN 0.900 nan 8.270 nan 0.000 0.438 1086 H N -1.408 117.633 119.070 -0.049 0.000 2.421 1086 H HA -0.125 4.431 4.556 0.000 0.000 0.298 1086 H C 1.257 176.502 175.328 -0.138 0.000 1.087 1086 H CA 1.186 57.157 56.048 -0.128 0.000 1.330 1086 H CB -0.678 28.930 29.762 -0.257 0.000 1.388 1086 H HN 0.235 nan 8.280 nan 0.000 0.526 1087 Y N 0.806 120.849 120.300 -0.429 0.000 2.337 1087 Y HA 0.067 4.618 4.550 0.000 0.000 0.293 1087 Y C 2.890 178.696 175.900 -0.157 0.000 1.123 1087 Y CA 0.303 58.252 58.100 -0.252 0.000 1.201 1087 Y CB -0.298 37.989 38.460 -0.288 0.000 1.011 1087 Y HN 0.099 nan 8.280 nan 0.000 0.545 1088 I N -1.463 119.085 120.570 -0.038 0.000 2.163 1088 I HA -0.284 3.886 4.170 0.000 0.000 0.240 1088 I C 1.156 177.087 176.117 -0.310 0.000 1.081 1088 I CA 1.522 62.692 61.300 -0.216 0.000 1.353 1088 I CB -0.306 37.473 38.000 -0.367 0.000 1.054 1088 I HN 0.026 nan 8.210 nan 0.000 0.407 1089 F N 0.645 120.580 119.950 -0.025 0.000 2.692 1089 F HA 0.153 4.681 4.527 0.000 0.000 0.303 1089 F C 0.839 176.629 175.800 -0.017 0.000 1.114 1089 F CA -0.302 57.677 58.000 -0.035 0.000 1.361 1089 F CB -1.067 37.902 39.000 -0.051 0.000 1.063 1089 F HN 0.098 nan 8.300 nan 0.000 0.550 1090 N N 1.759 120.527 118.700 0.113 0.000 2.666 1090 N HA -0.228 4.513 4.740 0.000 0.000 0.274 1090 N C -1.228 174.340 175.510 0.097 0.000 1.043 1090 N CA 0.342 53.450 53.050 0.097 0.000 0.782 1090 N CB -0.827 37.706 38.487 0.077 0.000 0.912 1090 N HN 0.348 nan 8.380 nan 0.000 0.556 1091 L N 0.659 121.941 121.223 0.098 0.000 2.323 1091 L HA 0.744 5.084 4.340 0.000 0.000 0.265 1091 L C -1.683 175.214 176.870 0.045 0.000 1.012 1091 L CA -2.045 52.834 54.840 0.065 0.000 0.820 1091 L CB 1.589 43.681 42.059 0.055 0.000 1.334 1091 L HN 0.125 nan 8.230 nan 0.000 0.427 1092 P HA 0.148 nan 4.420 nan 0.000 0.274 1092 P C -0.999 176.265 177.300 -0.060 0.000 1.246 1092 P CA -0.245 62.846 63.100 -0.014 0.000 0.795 1092 P CB 0.971 32.663 31.700 -0.013 0.000 1.006 1093 N N 0.443 119.070 118.700 -0.121 0.000 2.588 1093 N HA 0.081 4.821 4.740 0.000 0.000 0.298 1093 N C 0.360 175.775 175.510 -0.158 0.000 1.718 1093 N CA -0.180 52.740 53.050 -0.215 0.000 0.888 1093 N CB -0.278 37.877 38.487 -0.553 0.000 1.389 1093 N HN 0.153 nan 8.380 nan 0.000 0.491 1094 N N 0.055 118.701 118.700 -0.090 0.000 2.132 1094 N HA -0.015 4.725 4.740 0.000 0.000 0.187 1094 N C -0.021 175.463 175.510 -0.044 0.000 1.038 1094 N CA 0.962 53.976 53.050 -0.061 0.000 0.846 1094 N CB 0.234 38.697 38.487 -0.040 0.000 1.012 1094 N HN 0.460 nan 8.380 nan 0.000 0.429 1095 E N -0.744 119.435 120.200 -0.035 0.000 2.227 1095 E HA 0.617 4.968 4.350 0.000 0.000 0.268 1095 E C -0.022 176.559 176.600 -0.033 0.000 0.990 1095 E CA -0.627 55.765 56.400 -0.013 0.000 0.856 1095 E CB 1.832 31.530 29.700 -0.003 0.000 1.159 1095 E HN 0.303 nan 8.360 nan 0.000 0.401 1096 G N 0.349 109.139 108.800 -0.017 0.000 2.367 1096 G HA2 -0.024 3.936 3.960 0.000 0.000 0.272 1096 G HA3 -0.024 3.936 3.960 0.000 0.000 0.272 1096 G C -0.296 174.601 174.900 -0.005 0.000 1.271 1096 G CA -0.471 44.608 45.100 -0.034 0.000 0.893 1096 G HN 0.478 nan 8.290 nan 0.000 0.485 1097 L N 1.362 122.584 121.223 -0.000 0.000 1.990 1097 L HA -0.042 4.298 4.340 0.000 0.000 0.213 1097 L C 3.172 180.076 176.870 0.056 0.000 1.072 1097 L CA 3.838 58.702 54.840 0.040 0.000 0.755 1097 L CB -0.905 41.191 42.059 0.062 0.000 0.889 1097 L HN 1.009 nan 8.230 nan 0.000 0.432 1098 S N -0.946 114.782 115.700 0.046 0.000 2.351 1098 S HA -0.255 4.215 4.470 0.000 0.000 0.220 1098 S C 2.143 176.779 174.600 0.060 0.000 1.035 1098 S CA 1.864 60.093 58.200 0.049 0.000 1.031 1098 S CB -1.509 61.722 63.200 0.052 0.000 0.928 1098 S HN 0.718 nan 8.310 nan 0.000 0.433 1099 S N 2.173 117.929 115.700 0.094 0.000 2.383 1099 S HA -0.025 4.445 4.470 0.000 0.000 0.227 1099 S C 1.875 176.537 174.600 0.103 0.000 1.026 1099 S CA 0.979 59.274 58.200 0.158 0.000 0.981 1099 S CB -0.923 62.383 63.200 0.175 0.000 0.818 1099 S HN 0.377 nan 8.310 nan 0.000 0.472 1100 L N 1.667 122.930 121.223 0.067 0.000 1.989 1100 L HA 0.025 4.365 4.340 0.000 0.000 0.211 1100 L C 2.410 179.301 176.870 0.035 0.000 1.071 1100 L CA 1.728 56.602 54.840 0.056 0.000 0.749 1100 L CB -0.866 41.220 42.059 0.045 0.000 0.890 1100 L HN 0.387 nan 8.230 nan 0.000 0.431 1101 L N -1.238 120.004 121.223 0.031 0.000 2.046 1101 L HA -0.226 4.114 4.340 0.000 0.000 0.208 1101 L C 2.325 179.146 176.870 -0.082 0.000 1.077 1101 L CA 1.170 56.016 54.840 0.009 0.000 0.747 1101 L CB -0.502 41.580 42.059 0.038 0.000 0.896 1101 L HN 0.282 nan 8.230 nan 0.000 0.432 1102 L N -0.241 120.888 121.223 -0.157 0.000 2.622 1102 L HA -0.076 4.264 4.340 0.000 0.000 0.233 1102 L C 0.645 177.242 176.870 -0.456 0.000 1.156 1102 L CA 0.165 54.760 54.840 -0.408 0.000 0.866 1102 L CB -0.657 41.021 42.059 -0.634 0.000 0.980 1102 L HN 0.441 nan 8.230 nan 0.000 0.448 1103 N N -1.714 116.876 118.700 -0.182 0.000 2.741 1103 N HA -0.236 4.504 4.740 0.000 0.000 0.250 1103 N C 0.145 175.662 175.510 0.011 0.000 1.115 1103 N CA 0.465 53.459 53.050 -0.092 0.000 0.724 1103 N CB -0.944 37.468 38.487 -0.124 0.000 1.090 1103 N HN 0.360 nan 8.380 nan 0.000 0.558 1104 W N 0.362 121.673 121.300 0.017 0.000 3.239 1104 W HA 0.440 5.101 4.660 0.001 0.000 0.348 1104 W C 0.599 177.124 176.519 0.009 0.000 1.183 1104 W CA 0.685 58.036 57.345 0.010 0.000 1.819 1104 W CB -0.834 28.629 29.460 0.006 0.000 1.091 1104 W HN 0.265 nan 8.180 nan 0.000 0.629 1105 S N -1.491 114.327 115.700 0.198 0.000 2.552 1105 S HA 0.445 4.915 4.470 0.000 0.000 0.272 1105 S C -0.314 174.345 174.600 0.098 0.000 1.150 1105 S CA -0.642 57.631 58.200 0.123 0.000 0.849 1105 S CB 1.936 65.195 63.200 0.097 0.000 1.113 1105 S HN -0.050 nan 8.310 nan 0.000 0.458 1106 T N 0.065 114.670 114.554 0.084 0.000 2.874 1106 T HA 0.378 4.728 4.350 0.000 0.000 0.281 1106 T C 0.903 175.674 174.700 0.118 0.000 0.994 1106 T CA -0.393 61.768 62.100 0.101 0.000 1.015 1106 T CB 0.414 69.337 68.868 0.092 0.000 1.028 1106 T HN 0.797 nan 8.240 nan 0.000 0.523 1107 Y N 1.851 122.161 120.300 0.016 0.000 2.053 1107 Y HA -0.259 4.291 4.550 0.000 0.000 0.277 1107 Y C 2.942 178.852 175.900 0.017 0.000 1.159 1107 Y CA 2.358 60.467 58.100 0.014 0.000 1.125 1107 Y CB -0.286 38.177 38.460 0.006 0.000 0.969 1107 Y HN 0.786 nan 8.280 nan 0.000 0.492 1108 Q N -0.186 119.782 119.800 0.279 0.000 2.170 1108 Q HA -0.219 4.122 4.340 0.000 0.000 0.203 1108 Q C 1.381 177.402 176.000 0.035 0.000 0.976 1108 Q CA 1.980 57.874 55.803 0.151 0.000 0.858 1108 Q CB -0.724 28.113 28.738 0.165 0.000 0.907 1108 Q HN 0.480 nan 8.270 nan 0.000 0.433 1109 D N 0.778 121.199 120.400 0.036 0.000 2.219 1109 D HA -0.032 4.608 4.640 0.000 0.000 0.205 1109 D C 1.593 177.878 176.300 -0.025 0.000 0.970 1109 D CA 1.352 55.358 54.000 0.010 0.000 0.851 1109 D CB 0.138 40.954 40.800 0.026 0.000 0.943 1109 D HN 0.289 nan 8.370 nan 0.000 0.488 1110 S N -0.513 115.153 115.700 -0.056 0.000 2.421 1110 S HA 0.149 4.619 4.470 0.000 0.000 0.224 1110 S C 0.989 175.507 174.600 -0.137 0.000 1.035 1110 S CA -0.040 58.108 58.200 -0.086 0.000 0.953 1110 S CB 0.561 63.713 63.200 -0.080 0.000 0.810 1110 S HN 0.144 nan 8.310 nan 0.000 0.497 1111 I N 2.409 122.853 120.570 -0.210 0.000 2.395 1111 I HA 0.253 4.423 4.170 0.000 0.000 0.289 1111 I C -0.444 175.602 176.117 -0.118 0.000 1.023 1111 I CA 0.022 61.200 61.300 -0.202 0.000 1.350 1111 I CB 0.703 38.532 38.000 -0.286 0.000 1.409 1111 I HN 0.087 nan 8.210 nan 0.000 0.507 1112 I N 4.689 125.193 120.570 -0.109 0.000 2.493 1112 I HA 0.266 4.437 4.170 0.000 0.000 0.298 1112 I C -0.015 176.053 176.117 -0.082 0.000 0.998 1112 I CA -0.509 60.744 61.300 -0.078 0.000 1.137 1112 I CB 1.897 39.853 38.000 -0.073 0.000 1.310 1112 I HN 0.481 nan 8.210 nan 0.000 0.445 1113 S N 3.398 119.069 115.700 -0.048 0.000 2.465 1113 S HA 0.259 4.729 4.470 0.000 0.000 0.279 1113 S C 0.301 174.867 174.600 -0.057 0.000 1.201 1113 S CA -0.682 57.493 58.200 -0.042 0.000 1.053 1113 S CB 0.844 64.039 63.200 -0.009 0.000 0.953 1113 S HN 0.750 nan 8.310 nan 0.000 0.488 1114 T N 0.709 115.209 114.554 -0.090 0.000 2.816 1114 T HA 0.301 4.651 4.350 0.000 0.000 0.282 1114 T C 1.066 175.741 174.700 -0.043 0.000 0.993 1114 T CA -0.743 61.307 62.100 -0.084 0.000 0.994 1114 T CB 0.489 69.263 68.868 -0.157 0.000 1.025 1114 T HN 0.588 nan 8.240 nan 0.000 0.529 1115 E N 0.006 120.191 120.200 -0.024 0.000 2.233 1115 E HA -0.106 4.244 4.350 0.000 0.000 0.199 1115 E C 0.249 176.843 176.600 -0.010 0.000 1.004 1115 E CA 0.872 57.269 56.400 -0.005 0.000 0.819 1115 E CB -0.332 29.374 29.700 0.010 0.000 0.738 1115 E HN 0.596 nan 8.360 nan 0.000 0.478 1116 I N 2.328 122.864 120.570 -0.057 0.000 2.379 1116 I HA 0.005 4.175 4.170 0.000 0.000 0.290 1116 I C 0.087 176.206 176.117 0.003 0.000 1.063 1116 I CA -0.191 61.084 61.300 -0.041 0.000 1.351 1116 I CB 0.673 38.610 38.000 -0.104 0.000 1.410 1116 I HN -0.100 nan 8.210 nan 0.000 0.505 1117 E N 6.151 126.373 120.200 0.037 0.000 2.585 1117 E HA -0.100 4.251 4.350 0.000 0.000 0.252 1117 E C -0.243 176.389 176.600 0.054 0.000 0.981 1117 E CA 0.700 57.126 56.400 0.044 0.000 0.943 1117 E CB 0.067 29.798 29.700 0.052 0.000 0.923 1117 E HN 0.487 nan 8.360 nan 0.000 0.486 1118 D N 1.398 121.831 120.400 0.054 0.000 3.091 1118 D HA -0.186 4.455 4.640 0.000 0.000 0.216 1118 D C -1.029 175.325 176.300 0.090 0.000 1.129 1118 D CA 0.620 54.671 54.000 0.086 0.000 0.913 1118 D CB -0.969 39.896 40.800 0.108 0.000 1.101 1118 D HN 0.197 nan 8.370 nan 0.000 0.426 1119 L N 1.280 122.519 121.223 0.027 0.000 2.343 1119 L HA 0.454 4.795 4.340 0.000 0.000 0.278 1119 L C -0.753 176.052 176.870 -0.108 0.000 0.996 1119 L CA -0.406 54.408 54.840 -0.043 0.000 0.831 1119 L CB 1.574 43.575 42.059 -0.096 0.000 1.232 1119 L HN -0.244 nan 8.230 nan 0.000 0.413 1120 D N 3.267 123.599 120.400 -0.114 0.000 2.268 1120 D HA 0.618 5.258 4.640 0.000 0.000 0.249 1120 D C -0.889 175.224 176.300 -0.311 0.000 1.008 1120 D CA -0.080 53.824 54.000 -0.160 0.000 0.939 1120 D CB 2.442 43.223 40.800 -0.031 0.000 1.170 1120 D HN 0.253 nan 8.370 nan 0.000 0.468 1121 V N 1.876 121.609 119.914 -0.301 0.000 2.531 1121 V HA 0.215 4.335 4.120 0.000 0.000 0.301 1121 V C -0.843 175.118 176.094 -0.222 0.000 1.034 1121 V CA -0.902 61.207 62.300 -0.318 0.000 0.865 1121 V CB 1.903 33.488 31.823 -0.397 0.000 0.995 1121 V HN 0.306 nan 8.190 nan 0.000 0.424 1122 L N 6.758 127.854 121.223 -0.212 0.000 2.270 1122 L HA 0.560 4.901 4.340 0.000 0.000 0.286 1122 L C 0.766 177.571 176.870 -0.109 0.000 1.059 1122 L CA 0.242 54.983 54.840 -0.166 0.000 0.839 1122 L CB 0.738 42.689 42.059 -0.180 0.000 1.221 1122 L HN 0.889 nan 8.230 nan 0.000 0.431 1123 T N 0.800 115.303 114.554 -0.085 0.000 2.701 1123 T HA 0.152 4.502 4.350 0.000 0.000 0.303 1123 T C 1.373 176.044 174.700 -0.047 0.000 1.030 1123 T CA 0.094 62.164 62.100 -0.049 0.000 1.010 1123 T CB 0.436 69.273 68.868 -0.051 0.000 1.007 1123 T HN 0.728 nan 8.240 nan 0.000 0.532 1124 S N 0.103 115.779 115.700 -0.039 0.000 2.453 1124 S HA 0.315 4.785 4.470 0.000 0.000 0.231 1124 S C 1.504 176.083 174.600 -0.035 0.000 1.005 1124 S CA 0.291 58.477 58.200 -0.023 0.000 0.949 1124 S CB -1.624 61.574 63.200 -0.003 0.000 0.774 1124 S HN 2.069 nan 8.310 nan 0.000 0.510 1125 G N 1.396 110.148 108.800 -0.079 0.000 2.796 1125 G HA2 -0.138 3.822 3.960 0.000 0.000 0.226 1125 G HA3 -0.138 3.822 3.960 0.000 0.000 0.226 1125 G C -3.085 171.777 174.900 -0.063 0.000 1.381 1125 G CA -0.598 44.465 45.100 -0.061 0.000 0.867 1125 G HN 0.465 nan 8.290 nan 0.000 0.552 1126 P HA 0.277 nan 4.420 nan 0.000 0.269 1126 P C 0.676 177.984 177.300 0.014 0.000 1.209 1126 P CA -0.461 62.631 63.100 -0.013 0.000 0.776 1126 P CB 0.299 32.008 31.700 0.015 0.000 0.876 1127 I N 4.061 124.639 120.570 0.014 0.000 2.907 1127 I HA -0.010 4.161 4.170 0.000 0.000 0.285 1127 I C -1.429 174.714 176.117 0.043 0.000 1.189 1127 I CA -1.536 59.782 61.300 0.030 0.000 1.376 1127 I CB -1.522 36.497 38.000 0.033 0.000 1.420 1127 I HN 0.279 nan 8.210 nan 0.000 0.544 1128 P HA 0.341 nan 4.420 nan 0.000 0.278 1128 P C -2.081 175.245 177.300 0.043 0.000 1.266 1128 P CA -1.315 61.819 63.100 0.057 0.000 0.807 1128 P CB 0.206 31.933 31.700 0.044 0.000 1.094 1129 P HA -0.004 nan 4.420 nan 0.000 0.231 1129 P C -0.089 177.222 177.300 0.018 0.000 1.168 1129 P CA 0.978 64.099 63.100 0.034 0.000 0.779 1129 P CB 0.081 31.806 31.700 0.041 0.000 0.844 1130 N N -0.825 117.880 118.700 0.009 0.000 2.752 1130 N HA 0.138 4.878 4.740 0.000 0.000 0.260 1130 N C -2.159 173.338 175.510 -0.022 0.000 1.562 1130 N CA -2.011 51.034 53.050 -0.008 0.000 0.788 1130 N CB 0.616 39.094 38.487 -0.015 0.000 1.192 1130 N HN -0.048 nan 8.380 nan 0.000 0.503 1131 P HA -0.181 nan 4.420 nan 0.000 0.214 1131 P C 1.367 178.618 177.300 -0.081 0.000 1.163 1131 P CA 1.639 64.721 63.100 -0.030 0.000 0.883 1131 P CB 0.123 31.820 31.700 -0.005 0.000 0.788 1132 S N -0.366 115.283 115.700 -0.085 0.000 2.423 1132 S HA -0.114 4.356 4.470 0.000 0.000 0.231 1132 S C 1.858 176.376 174.600 -0.136 0.000 1.014 1132 S CA 0.985 59.102 58.200 -0.138 0.000 0.965 1132 S CB -1.018 62.121 63.200 -0.102 0.000 0.785 1132 S HN 0.060 nan 8.310 nan 0.000 0.495 1133 E N 1.273 121.420 120.200 -0.089 0.000 2.285 1133 E HA 0.197 4.548 4.350 0.000 0.000 0.194 1133 E C 1.884 178.438 176.600 -0.076 0.000 0.997 1133 E CA 0.475 56.832 56.400 -0.072 0.000 0.845 1133 E CB -0.317 29.354 29.700 -0.048 0.000 0.782 1133 E HN 0.486 nan 8.360 nan 0.000 0.491 1134 L N 0.143 121.311 121.223 -0.091 0.000 2.056 1134 L HA -0.115 4.225 4.340 0.000 0.000 0.207 1134 L C 2.110 178.896 176.870 -0.140 0.000 1.078 1134 L CA 0.966 55.754 54.840 -0.088 0.000 0.749 1134 L CB -0.391 41.625 42.059 -0.072 0.000 0.901 1134 L HN 0.213 nan 8.230 nan 0.000 0.433 1135 I N 0.035 120.435 120.570 -0.284 0.000 2.179 1135 I HA -0.263 3.907 4.170 0.000 0.000 0.242 1135 I C 2.176 178.137 176.117 -0.259 0.000 1.088 1135 I CA 1.933 62.895 61.300 -0.562 0.000 1.357 1135 I CB -0.612 36.857 38.000 -0.884 0.000 1.051 1135 I HN 0.336 nan 8.210 nan 0.000 0.409 1136 T N -1.245 113.244 114.554 -0.107 0.000 3.317 1136 T HA 0.110 4.460 4.350 0.000 0.000 0.250 1136 T C 0.738 175.484 174.700 0.077 0.000 1.106 1136 T CA -0.076 62.054 62.100 0.051 0.000 0.986 1136 T CB -0.844 68.025 68.868 0.001 0.000 1.010 1136 T HN 0.361 nan 8.240 nan 0.000 0.560 1137 S N 0.435 116.168 115.700 0.055 0.000 2.614 1137 S HA 0.458 4.928 4.470 0.000 0.000 0.265 1137 S C 1.075 175.741 174.600 0.110 0.000 1.303 1137 S CA -0.913 57.321 58.200 0.057 0.000 1.000 1137 S CB 1.554 64.766 63.200 0.020 0.000 0.935 1137 S HN 0.130 nan 8.310 nan 0.000 0.551 1138 R N 0.918 121.463 120.500 0.074 0.000 2.189 1138 R HA 0.169 4.509 4.340 0.000 0.000 0.218 1138 R C 2.217 178.555 176.300 0.063 0.000 1.074 1138 R CA 1.337 57.484 56.100 0.078 0.000 0.991 1138 R CB -1.377 28.951 30.300 0.046 0.000 0.883 1138 R HN 0.841 nan 8.270 nan 0.000 0.457 1139 A N -0.626 122.225 122.820 0.051 0.000 1.930 1139 A HA -0.144 4.177 4.320 0.000 0.000 0.217 1139 A C 2.003 179.618 177.584 0.052 0.000 1.175 1139 A CA 1.207 53.267 52.037 0.038 0.000 0.627 1139 A CB -0.688 18.325 19.000 0.021 0.000 0.815 1139 A HN 0.429 nan 8.150 nan 0.000 0.443 1140 F N 0.917 120.834 119.950 -0.055 0.000 2.146 1140 F HA 0.032 4.559 4.527 0.000 0.000 0.298 1140 F C 2.503 178.215 175.800 -0.147 0.000 1.096 1140 F CA 0.970 58.898 58.000 -0.120 0.000 1.275 1140 F CB -0.409 38.457 39.000 -0.223 0.000 1.008 1140 F HN 0.247 nan 8.300 nan 0.000 0.480 1141 A N 0.717 123.503 122.820 -0.058 0.000 1.917 1141 A HA -0.259 4.062 4.320 0.000 0.000 0.219 1141 A C 2.122 179.680 177.584 -0.043 0.000 1.182 1141 A CA 2.144 54.193 52.037 0.020 0.000 0.633 1141 A CB -0.994 18.163 19.000 0.263 0.000 0.819 1141 A HN 0.521 nan 8.150 nan 0.000 0.448 1142 N N -0.297 118.379 118.700 -0.041 0.000 2.062 1142 N HA -0.129 4.611 4.740 0.000 0.000 0.191 1142 N C 1.675 177.129 175.510 -0.095 0.000 1.042 1142 N CA 1.507 54.532 53.050 -0.041 0.000 0.845 1142 N CB -0.774 37.701 38.487 -0.021 0.000 1.024 1142 N HN 0.394 nan 8.380 nan 0.000 0.424 1143 L N 0.629 121.776 121.223 -0.128 0.000 2.034 1143 L HA -0.248 4.092 4.340 0.000 0.000 0.217 1143 L C 2.249 178.980 176.870 -0.232 0.000 1.077 1143 L CA 1.696 56.455 54.840 -0.135 0.000 0.769 1143 L CB -0.937 41.042 42.059 -0.133 0.000 0.890 1143 L HN 0.211 nan 8.230 nan 0.000 0.435 1144 Y N 0.542 120.474 120.300 -0.614 0.000 2.114 1144 Y HA -0.265 4.286 4.550 0.000 0.000 0.284 1144 Y C 2.362 178.136 175.900 -0.210 0.000 1.143 1144 Y CA 2.093 59.857 58.100 -0.560 0.000 1.135 1144 Y CB -0.488 37.465 38.460 -0.845 0.000 0.980 1144 Y HN 0.367 nan 8.280 nan 0.000 0.499 1145 D N -0.749 119.566 120.400 -0.142 0.000 2.149 1145 D HA -0.215 4.426 4.640 0.000 0.000 0.194 1145 D C 2.053 178.257 176.300 -0.160 0.000 1.001 1145 D CA 2.150 56.069 54.000 -0.135 0.000 0.849 1145 D CB -0.636 40.146 40.800 -0.030 0.000 0.939 1145 D HN 0.384 nan 8.370 nan 0.000 0.449 1146 T N 1.550 116.028 114.554 -0.127 0.000 2.674 1146 T HA -0.095 4.255 4.350 0.000 0.000 0.265 1146 T C 2.280 176.952 174.700 -0.046 0.000 1.039 1146 T CA 0.587 62.629 62.100 -0.097 0.000 1.150 1146 T CB -0.355 68.455 68.868 -0.097 0.000 0.864 1146 T HN 0.126 nan 8.240 nan 0.000 0.427 1147 L N 0.572 121.778 121.223 -0.027 0.000 2.043 1147 L HA -0.118 4.222 4.340 0.000 0.000 0.212 1147 L C 2.490 179.357 176.870 -0.005 0.000 1.075 1147 L CA 1.321 56.199 54.840 0.064 0.000 0.752 1147 L CB -0.701 41.323 42.059 -0.059 0.000 0.891 1147 L HN 0.279 nan 8.230 nan 0.000 0.432 1148 L N -1.113 119.976 121.223 -0.224 0.000 2.275 1148 L HA -0.187 4.153 4.340 0.000 0.000 0.215 1148 L C 2.547 179.369 176.870 -0.081 0.000 1.119 1148 L CA 0.957 55.686 54.840 -0.185 0.000 0.790 1148 L CB -0.269 41.609 42.059 -0.301 0.000 0.919 1148 L HN 0.369 nan 8.230 nan 0.000 0.443 1149 M N -1.007 118.543 119.600 -0.083 0.000 2.319 1149 M HA -0.110 4.371 4.480 0.000 0.000 0.265 1149 M C 1.343 177.589 176.300 -0.090 0.000 1.068 1149 M CA 1.248 56.502 55.300 -0.076 0.000 1.118 1149 M CB -0.043 32.504 32.600 -0.088 0.000 1.395 1149 M HN 0.259 nan 8.290 nan 0.000 0.435 1150 N N -1.350 117.291 118.700 -0.098 0.000 2.197 1150 N HA 0.120 4.861 4.740 0.000 0.000 0.201 1150 N C -0.982 174.167 175.510 -0.601 0.000 1.148 1150 N CA 0.309 53.187 53.050 -0.287 0.000 0.883 1150 N CB 1.061 39.383 38.487 -0.274 0.000 1.012 1150 N HN 0.179 nan 8.380 nan 0.000 0.507 1151 Y N -0.021 120.279 120.300 0.000 0.000 2.492 1151 Y HA 0.280 4.830 4.550 0.000 0.000 0.346 1151 Y C 0.820 176.761 175.900 0.069 0.000 0.997 1151 Y CA -0.913 57.205 58.100 0.031 0.000 1.025 1151 Y CB 1.282 39.743 38.460 0.002 0.000 1.263 1151 Y HN -0.162 nan 8.280 nan 0.000 0.454 1152 N N 1.253 120.120 118.700 0.277 0.000 2.381 1152 N HA -0.038 4.703 4.740 0.000 0.000 0.182 1152 N C -0.955 174.864 175.510 0.515 0.000 1.025 1152 N CA 0.856 54.105 53.050 0.332 0.000 0.888 1152 N CB 0.331 39.014 38.487 0.326 0.000 0.965 1152 N HN 0.324 nan 8.380 nan 0.000 0.438 1153 F N 0.170 120.253 119.950 0.221 0.000 2.604 1153 F HA 0.392 4.920 4.527 0.000 0.000 0.316 1153 F C -1.601 174.167 175.800 -0.053 0.000 1.136 1153 F CA -1.030 56.999 58.000 0.048 0.000 0.989 1153 F CB 1.355 40.306 39.000 -0.082 0.000 1.258 1153 F HN -0.414 nan 8.300 nan 0.000 0.451 1154 V N 7.083 126.566 119.914 -0.717 0.000 2.483 1154 V HA 0.502 4.622 4.120 0.000 0.000 0.297 1154 V C -0.344 175.362 176.094 -0.647 0.000 1.027 1154 V CA -0.630 61.359 62.300 -0.519 0.000 0.855 1154 V CB 1.704 33.347 31.823 -0.300 0.000 0.995 1154 V HN 0.572 nan 8.190 nan 0.000 0.424 1155 I N 5.699 125.997 120.570 -0.453 0.000 2.378 1155 I HA 0.485 4.656 4.170 0.000 0.000 0.291 1155 I C -0.416 175.564 176.117 -0.229 0.000 0.992 1155 I CA -0.313 60.790 61.300 -0.329 0.000 1.154 1155 I CB 1.674 39.557 38.000 -0.195 0.000 1.315 1155 I HN 0.434 nan 8.210 nan 0.000 0.448 1156 I N 4.981 125.424 120.570 -0.212 0.000 2.330 1156 I HA 0.250 4.421 4.170 0.000 0.000 0.289 1156 I C -0.300 175.670 176.117 -0.246 0.000 1.001 1156 I CA -0.617 60.511 61.300 -0.287 0.000 1.193 1156 I CB 1.236 38.984 38.000 -0.420 0.000 1.345 1156 I HN 0.487 nan 8.210 nan 0.000 0.461 1157 D N 5.246 125.524 120.400 -0.204 0.000 2.339 1157 D HA 0.417 5.058 4.640 0.000 0.000 0.245 1157 D C -0.203 175.991 176.300 -0.176 0.000 1.115 1157 D CA 0.291 54.221 54.000 -0.116 0.000 0.917 1157 D CB 1.269 42.038 40.800 -0.052 0.000 1.192 1157 D HN 0.696 nan 8.370 nan 0.000 0.428 1158 T N -0.542 113.968 114.554 -0.073 0.000 2.841 1158 T HA 0.667 5.017 4.350 0.000 0.000 0.296 1158 T C -2.867 171.860 174.700 0.045 0.000 1.166 1158 T CA -1.767 60.323 62.100 -0.017 0.000 1.007 1158 T CB 1.522 70.417 68.868 0.046 0.000 1.253 1158 T HN 0.086 nan 8.240 nan 0.000 0.511 1159 P HA 0.405 nan 4.420 nan 0.000 0.274 1159 P C -2.677 174.668 177.300 0.074 0.000 1.246 1159 P CA -1.381 61.762 63.100 0.072 0.000 0.795 1159 P CB -0.731 31.015 31.700 0.077 0.000 1.006 1160 P HA -0.013 nan 4.420 nan 0.000 0.269 1160 P C 0.841 178.190 177.300 0.081 0.000 1.209 1160 P CA 0.112 63.255 63.100 0.071 0.000 0.776 1160 P CB 0.427 32.158 31.700 0.053 0.000 0.876 1161 V N 2.884 122.862 119.914 0.106 0.000 2.719 1161 V HA -0.155 3.966 4.120 0.000 0.000 0.252 1161 V C 1.665 177.800 176.094 0.068 0.000 1.065 1161 V CA 1.614 63.971 62.300 0.094 0.000 1.086 1161 V CB -0.924 30.967 31.823 0.114 0.000 0.700 1161 V HN 0.493 nan 8.190 nan 0.000 0.467 1162 N N -0.742 118.001 118.700 0.072 0.000 2.331 1162 N HA -0.116 4.625 4.740 0.000 0.000 0.180 1162 N C 1.588 177.120 175.510 0.037 0.000 1.019 1162 N CA 1.668 54.748 53.050 0.050 0.000 0.881 1162 N CB 0.031 38.549 38.487 0.052 0.000 0.972 1162 N HN 0.462 nan 8.380 nan 0.000 0.435 1163 T N 0.637 115.214 114.554 0.039 0.000 2.814 1163 T HA 0.017 4.367 4.350 0.000 0.000 0.254 1163 T C 0.916 175.631 174.700 0.025 0.000 1.037 1163 T CA 0.642 62.761 62.100 0.031 0.000 1.143 1163 T CB 0.121 69.008 68.868 0.033 0.000 0.866 1163 T HN 0.119 nan 8.240 nan 0.000 0.431 1164 V N -0.244 119.688 119.914 0.029 0.000 3.007 1164 V HA 0.535 4.655 4.120 0.000 0.000 0.311 1164 V C 1.060 177.163 176.094 0.016 0.000 1.120 1164 V CA -0.547 61.764 62.300 0.019 0.000 0.980 1164 V CB 1.539 33.374 31.823 0.020 0.000 1.033 1164 V HN 0.302 nan 8.190 nan 0.000 0.429 1165 T N -0.792 113.760 114.554 -0.005 0.000 2.833 1165 T HA -0.151 4.199 4.350 0.000 0.000 0.269 1165 T C 1.115 175.802 174.700 -0.023 0.000 1.054 1165 T CA 1.759 63.848 62.100 -0.018 0.000 1.135 1165 T CB -0.674 68.168 68.868 -0.044 0.000 0.869 1165 T HN 0.879 nan 8.240 nan 0.000 0.466 1166 D N 2.728 123.110 120.400 -0.029 0.000 2.347 1166 D HA -0.260 4.381 4.640 0.000 0.000 0.189 1166 D C 2.336 178.668 176.300 0.054 0.000 1.020 1166 D CA 1.917 55.882 54.000 -0.058 0.000 0.875 1166 D CB -1.013 39.821 40.800 0.057 0.000 0.928 1166 D HN 0.580 nan 8.370 nan 0.000 0.454 1167 A N 0.422 123.346 122.820 0.174 0.000 1.908 1167 A HA -0.304 4.016 4.320 0.000 0.000 0.218 1167 A C 2.165 179.842 177.584 0.154 0.000 1.181 1167 A CA 2.133 54.313 52.037 0.237 0.000 0.627 1167 A CB -0.777 18.318 19.000 0.159 0.000 0.818 1167 A HN 0.319 nan 8.150 nan 0.000 0.445 1168 Q N -0.566 119.269 119.800 0.059 0.000 2.112 1168 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 1168 Q C 2.119 178.110 176.000 -0.014 0.000 0.987 1168 Q CA 1.681 57.491 55.803 0.013 0.000 0.858 1168 Q CB -0.383 28.344 28.738 -0.019 0.000 0.905 1168 Q HN 0.730 nan 8.270 nan 0.000 0.420 1169 L N -0.807 120.366 121.223 -0.083 0.000 2.056 1169 L HA -0.169 4.171 4.340 0.000 0.000 0.207 1169 L C 2.189 179.055 176.870 -0.007 0.000 1.078 1169 L CA 0.938 55.692 54.840 -0.143 0.000 0.749 1169 L CB -0.473 41.414 42.059 -0.285 0.000 0.901 1169 L HN 0.163 nan 8.230 nan 0.000 0.433 1170 F N 0.330 120.313 119.950 0.054 0.000 2.102 1170 F HA -0.207 4.320 4.527 0.000 0.000 0.298 1170 F C 2.825 178.691 175.800 0.111 0.000 1.105 1170 F CA 1.448 59.499 58.000 0.085 0.000 1.239 1170 F CB -0.982 38.002 39.000 -0.027 0.000 0.991 1170 F HN -0.049 nan 8.300 nan 0.000 0.474 1171 S N -0.324 115.517 115.700 0.236 0.000 2.402 1171 S HA -0.278 4.192 4.470 0.000 0.000 0.233 1171 S C 2.007 176.637 174.600 0.050 0.000 1.030 1171 S CA 1.664 59.937 58.200 0.121 0.000 1.003 1171 S CB -0.351 62.892 63.200 0.071 0.000 0.813 1171 S HN 0.195 nan 8.310 nan 0.000 0.477 1172 K N 1.027 121.412 120.400 -0.026 0.000 2.148 1172 K HA 0.051 4.371 4.320 0.000 0.000 0.204 1172 K C 1.334 177.790 176.600 -0.241 0.000 1.050 1172 K CA 1.289 57.468 56.287 -0.179 0.000 0.942 1172 K CB -0.505 31.802 32.500 -0.322 0.000 0.724 1172 K HN 0.363 nan 8.250 nan 0.000 0.446 1173 F N 0.077 119.961 119.950 -0.109 0.000 2.335 1173 F HA -0.002 4.525 4.527 0.001 0.000 0.296 1173 F C 2.289 177.962 175.800 -0.211 0.000 1.091 1173 F CA 1.504 59.335 58.000 -0.282 0.000 1.399 1173 F CB -0.424 38.212 39.000 -0.606 0.000 1.067 1173 F HN 0.201 nan 8.300 nan 0.000 0.520 1174 T N -3.873 110.751 114.554 0.116 0.000 3.044 1174 T HA 0.255 4.606 4.350 0.000 0.000 0.255 1174 T C 2.018 176.800 174.700 0.137 0.000 1.073 1174 T CA 0.628 62.836 62.100 0.180 0.000 1.125 1174 T CB -0.297 68.663 68.868 0.153 0.000 0.908 1174 T HN 0.357 nan 8.240 nan 0.000 0.480 1175 G N 2.005 110.855 108.800 0.085 0.000 2.200 1175 G HA2 -0.258 3.702 3.960 0.000 0.000 0.267 1175 G HA3 -0.258 3.702 3.960 0.000 0.000 0.267 1175 G C -0.054 174.889 174.900 0.073 0.000 0.993 1175 G CA 0.396 45.533 45.100 0.062 0.000 0.701 1175 G HN 0.659 nan 8.290 nan 0.000 0.524 1176 N N -0.692 118.061 118.700 0.088 0.000 2.430 1176 N HA 0.538 5.279 4.740 0.000 0.000 0.290 1176 N C -1.034 174.529 175.510 0.089 0.000 1.063 1176 N CA -0.258 52.848 53.050 0.093 0.000 0.883 1176 N CB 2.509 41.065 38.487 0.116 0.000 1.465 1176 N HN 0.047 nan 8.380 nan 0.000 0.493 1177 V N 1.941 121.907 119.914 0.087 0.000 2.638 1177 V HA 0.426 4.546 4.120 0.000 0.000 0.306 1177 V C -0.212 175.955 176.094 0.123 0.000 1.052 1177 V CA -0.770 61.587 62.300 0.095 0.000 0.885 1177 V CB 2.505 34.371 31.823 0.071 0.000 0.999 1177 V HN 0.289 nan 8.190 nan 0.000 0.424 1178 V N 4.887 124.887 119.914 0.144 0.000 2.370 1178 V HA 0.372 4.492 4.120 0.000 0.000 0.279 1178 V C -0.959 175.272 176.094 0.228 0.000 1.029 1178 V CA -0.642 61.761 62.300 0.172 0.000 0.870 1178 V CB 1.398 33.315 31.823 0.158 0.000 0.984 1178 V HN 0.743 nan 8.190 nan 0.000 0.451 1179 Y N 5.177 125.515 120.300 0.062 0.000 2.342 1179 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 1179 Y C -0.177 175.753 175.900 0.050 0.000 0.965 1179 Y CA -0.974 57.157 58.100 0.051 0.000 1.159 1179 Y CB 1.607 40.093 38.460 0.044 0.000 1.157 1179 Y HN 0.402 nan 8.280 nan 0.000 0.486 1180 V N 7.212 127.002 119.914 -0.207 0.000 2.432 1180 V HA 0.390 4.511 4.120 0.000 0.000 0.275 1180 V C -0.447 175.406 176.094 -0.402 0.000 1.043 1180 V CA -0.730 61.442 62.300 -0.213 0.000 0.925 1180 V CB 1.086 32.858 31.823 -0.085 0.000 0.985 1180 V HN 0.541 nan 8.190 nan 0.000 0.466 1181 V N 4.233 123.981 119.914 -0.276 0.000 2.444 1181 V HA 0.362 4.482 4.120 0.000 0.000 0.294 1181 V C 0.057 176.071 176.094 -0.133 0.000 1.022 1181 V CA -0.764 61.393 62.300 -0.238 0.000 0.850 1181 V CB 1.925 33.645 31.823 -0.172 0.000 0.992 1181 V HN 0.912 nan 8.190 nan 0.000 0.426 1182 N N 3.339 121.969 118.700 -0.117 0.000 2.663 1182 N HA 0.037 4.777 4.740 0.000 0.000 0.250 1182 N C 1.474 176.940 175.510 -0.074 0.000 1.129 1182 N CA 0.439 53.436 53.050 -0.088 0.000 0.995 1182 N CB 1.021 39.459 38.487 -0.082 0.000 1.324 1182 N HN 0.714 nan 8.380 nan 0.000 0.512 1183 S N 1.850 117.509 115.700 -0.069 0.000 2.441 1183 S HA -0.256 4.215 4.470 0.000 0.000 0.242 1183 S C 1.359 175.926 174.600 -0.054 0.000 1.018 1183 S CA 1.405 59.571 58.200 -0.057 0.000 0.988 1183 S CB -0.304 62.863 63.200 -0.056 0.000 0.778 1183 S HN 0.766 nan 8.310 nan 0.000 0.498 1184 E N 1.474 121.636 120.200 -0.062 0.000 2.299 1184 E HA -0.015 4.335 4.350 0.000 0.000 0.193 1184 E C 0.051 176.623 176.600 -0.047 0.000 0.998 1184 E CA 0.445 56.810 56.400 -0.058 0.000 0.851 1184 E CB 0.130 29.788 29.700 -0.070 0.000 0.795 1184 E HN 0.548 nan 8.360 nan 0.000 0.492 1185 N N 0.274 118.946 118.700 -0.045 0.000 2.812 1185 N HA 0.110 4.850 4.740 0.000 0.000 0.262 1185 N C -2.301 173.189 175.510 -0.034 0.000 1.241 1185 N CA -0.541 52.487 53.050 -0.036 0.000 0.854 1185 N CB 0.716 39.182 38.487 -0.035 0.000 1.506 1185 N HN 0.264 nan 8.380 nan 0.000 0.576 1186 N N 0.796 119.479 118.700 -0.027 0.000 2.598 1186 N HA 0.310 5.050 4.740 0.000 0.000 0.263 1186 N C -1.971 173.532 175.510 -0.011 0.000 1.254 1186 N CA -0.916 52.121 53.050 -0.022 0.000 0.863 1186 N CB 1.048 39.517 38.487 -0.031 0.000 1.586 1186 N HN 0.203 nan 8.380 nan 0.000 0.491 1187 N N 1.135 119.834 118.700 -0.002 0.000 2.437 1187 N HA 0.104 4.845 4.740 0.000 0.000 0.259 1187 N C 0.424 175.943 175.510 0.014 0.000 0.983 1187 N CA -0.415 52.638 53.050 0.005 0.000 0.937 1187 N CB 1.403 39.894 38.487 0.007 0.000 1.122 1187 N HN 0.848 nan 8.380 nan 0.000 0.499 1188 K N 3.665 124.073 120.400 0.013 0.000 2.160 1188 K HA -0.170 4.150 4.320 0.000 0.000 0.206 1188 K C 0.156 176.774 176.600 0.031 0.000 1.047 1188 K CA 1.487 57.787 56.287 0.022 0.000 0.930 1188 K CB 0.144 32.654 32.500 0.015 0.000 0.720 1188 K HN 0.518 nan 8.250 nan 0.000 0.450 1189 D N 0.999 121.414 120.400 0.025 0.000 2.137 1189 D HA -0.108 4.532 4.640 0.000 0.000 0.202 1189 D C 1.699 178.020 176.300 0.034 0.000 0.970 1189 D CA 1.056 55.071 54.000 0.025 0.000 0.837 1189 D CB -0.037 40.773 40.800 0.017 0.000 0.981 1189 D HN 0.451 nan 8.370 nan 0.000 0.475 1190 E N 0.596 120.818 120.200 0.036 0.000 2.153 1190 E HA -0.104 4.246 4.350 0.000 0.000 0.194 1190 E C 2.297 178.944 176.600 0.079 0.000 0.988 1190 E CA 0.414 56.842 56.400 0.046 0.000 0.811 1190 E CB 0.235 29.957 29.700 0.037 0.000 0.746 1190 E HN 0.068 nan 8.360 nan 0.000 0.466 1191 V N 2.552 122.518 119.914 0.086 0.000 2.270 1191 V HA -0.267 3.853 4.120 0.000 0.000 0.245 1191 V C 2.278 178.479 176.094 0.178 0.000 1.043 1191 V CA 2.086 64.476 62.300 0.151 0.000 1.014 1191 V CB -0.549 31.339 31.823 0.107 0.000 0.645 1191 V HN 0.325 nan 8.190 nan 0.000 0.447 1192 K N 1.152 121.612 120.400 0.099 0.000 2.362 1192 K HA -0.216 4.105 4.320 0.000 0.000 0.200 1192 K C 1.947 178.563 176.600 0.025 0.000 1.046 1192 K CA 1.603 57.925 56.287 0.058 0.000 0.952 1192 K CB -0.178 32.343 32.500 0.036 0.000 0.753 1192 K HN 0.376 nan 8.250 nan 0.000 0.466 1193 K N 1.701 122.125 120.400 0.040 0.000 2.116 1193 K HA -0.011 4.310 4.320 0.000 0.000 0.203 1193 K C 2.205 178.813 176.600 0.013 0.000 1.052 1193 K CA 1.343 57.643 56.287 0.022 0.000 0.952 1193 K CB -0.516 32.002 32.500 0.031 0.000 0.729 1193 K HN 0.204 nan 8.250 nan 0.000 0.446 1194 G N 1.149 109.984 108.800 0.058 0.000 2.422 1194 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 1194 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 1194 G C 1.511 176.293 174.900 -0.196 0.000 1.146 1194 G CA 0.684 45.809 45.100 0.042 0.000 0.769 1194 G HN 0.293 nan 8.290 nan 0.000 0.547 1195 K N 0.524 120.782 120.400 -0.237 0.000 2.026 1195 K HA -0.099 4.221 4.320 0.000 0.000 0.208 1195 K C 2.405 178.897 176.600 -0.180 0.000 1.048 1195 K CA 1.555 57.644 56.287 -0.329 0.000 0.929 1195 K CB -0.166 32.226 32.500 -0.180 0.000 0.713 1195 K HN 0.406 nan 8.250 nan 0.000 0.439 1196 E N 0.603 120.745 120.200 -0.096 0.000 2.106 1196 E HA -0.127 4.223 4.350 0.000 0.000 0.192 1196 E C 2.112 178.675 176.600 -0.062 0.000 0.984 1196 E CA 0.759 57.121 56.400 -0.064 0.000 0.806 1196 E CB -0.054 29.624 29.700 -0.036 0.000 0.750 1196 E HN 0.220 nan 8.360 nan 0.000 0.458 1197 L N 0.616 121.805 121.223 -0.057 0.000 2.189 1197 L HA -0.221 4.120 4.340 0.000 0.000 0.214 1197 L C 2.166 179.003 176.870 -0.056 0.000 1.097 1197 L CA 0.952 55.766 54.840 -0.044 0.000 0.764 1197 L CB -0.236 41.810 42.059 -0.022 0.000 0.900 1197 L HN 0.191 nan 8.230 nan 0.000 0.436 1198 I N -0.998 119.515 120.570 -0.095 0.000 2.296 1198 I HA -0.179 3.991 4.170 0.000 0.000 0.242 1198 I C 2.343 178.417 176.117 -0.071 0.000 1.087 1198 I CA 0.835 62.081 61.300 -0.091 0.000 1.393 1198 I CB -0.173 37.728 38.000 -0.165 0.000 1.093 1198 I HN 0.132 nan 8.210 nan 0.000 0.421 1199 E N 1.240 121.392 120.200 -0.081 0.000 2.118 1199 E HA -0.250 4.101 4.350 0.000 0.000 0.195 1199 E C 2.284 178.858 176.600 -0.042 0.000 0.992 1199 E CA 1.238 57.605 56.400 -0.055 0.000 0.804 1199 E CB -0.271 29.397 29.700 -0.053 0.000 0.741 1199 E HN 0.506 nan 8.360 nan 0.000 0.458 1200 A N 1.352 124.146 122.820 -0.044 0.000 2.042 1200 A HA -0.250 4.070 4.320 0.000 0.000 0.222 1200 A C 2.401 179.960 177.584 -0.041 0.000 1.167 1200 A CA 2.163 54.177 52.037 -0.038 0.000 0.649 1200 A CB -1.112 17.866 19.000 -0.036 0.000 0.809 1200 A HN 0.432 nan 8.150 nan 0.000 0.457 1201 T N -4.520 110.008 114.554 -0.043 0.000 3.118 1201 T HA 0.351 4.701 4.350 0.000 0.000 0.260 1201 T C 1.579 176.249 174.700 -0.049 0.000 1.139 1201 T CA 1.108 63.178 62.100 -0.051 0.000 1.085 1201 T CB -0.135 68.706 68.868 -0.046 0.000 0.934 1201 T HN 1.764 nan 8.240 nan 0.000 0.518 1202 G N 1.212 109.990 108.800 -0.036 0.000 2.225 1202 G HA2 -0.112 3.848 3.960 0.000 0.000 0.254 1202 G HA3 -0.112 3.848 3.960 0.000 0.000 0.254 1202 G C 0.422 175.312 174.900 -0.016 0.000 0.988 1202 G CA -0.010 45.074 45.100 -0.027 0.000 0.625 1202 G HN 1.230 nan 8.290 nan 0.000 0.527 1203 A N -0.152 122.659 122.820 -0.015 0.000 2.448 1203 A HA 0.590 4.910 4.320 0.000 0.000 0.239 1203 A C 0.599 178.189 177.584 0.010 0.000 1.080 1203 A CA 1.143 53.182 52.037 0.005 0.000 0.779 1203 A CB 0.331 19.338 19.000 0.011 0.000 1.026 1203 A HN 0.826 nan 8.150 nan 0.000 0.499 1204 K N 1.029 121.447 120.400 0.030 0.000 2.297 1204 K HA 0.387 4.707 4.320 0.000 0.000 0.286 1204 K C -0.926 175.697 176.600 0.038 0.000 1.053 1204 K CA 0.209 56.517 56.287 0.035 0.000 0.940 1204 K CB 0.190 32.722 32.500 0.054 0.000 1.019 1204 K HN 0.496 nan 8.250 nan 0.000 0.475 1205 L N 7.304 128.541 121.223 0.023 0.000 2.401 1205 L HA 0.131 4.471 4.340 0.000 0.000 0.283 1205 L C 0.867 177.776 176.870 0.064 0.000 1.151 1205 L CA 0.021 54.880 54.840 0.032 0.000 0.942 1205 L CB 0.158 42.212 42.059 -0.007 0.000 1.283 1205 L HN 0.779 nan 8.230 nan 0.000 0.442 1206 L N 3.065 124.340 121.223 0.088 0.000 2.081 1206 L HA -0.038 4.302 4.340 0.000 0.000 0.212 1206 L C 1.235 178.166 176.870 0.102 0.000 1.080 1206 L CA 1.079 55.979 54.840 0.100 0.000 0.754 1206 L CB -0.686 41.444 42.059 0.119 0.000 0.893 1206 L HN 0.798 nan 8.230 nan 0.000 0.433 1207 G N -1.839 107.031 108.800 0.116 0.000 2.343 1207 G HA2 0.243 4.203 3.960 0.000 0.000 0.289 1207 G HA3 0.243 4.203 3.960 0.000 0.000 0.289 1207 G C -1.755 173.238 174.900 0.155 0.000 1.295 1207 G CA -0.708 44.464 45.100 0.121 0.000 0.869 1207 G HN -0.272 nan 8.290 nan 0.000 0.522 1208 V N -0.125 119.870 119.914 0.135 0.000 2.532 1208 V HA 0.626 4.746 4.120 0.000 0.000 0.295 1208 V C 0.199 176.341 176.094 0.080 0.000 1.041 1208 V CA -0.625 61.750 62.300 0.126 0.000 0.926 1208 V CB 1.534 33.418 31.823 0.102 0.000 0.992 1208 V HN 0.701 nan 8.190 nan 0.000 0.457 1209 V N 5.973 125.918 119.914 0.053 0.000 2.370 1209 V HA 0.413 4.533 4.120 0.000 0.000 0.283 1209 V C -0.035 176.052 176.094 -0.011 0.000 1.023 1209 V CA -0.511 61.806 62.300 0.028 0.000 0.857 1209 V CB 1.505 33.354 31.823 0.043 0.000 0.985 1209 V HN 0.601 nan 8.190 nan 0.000 0.443 1210 L N 4.493 125.711 121.223 -0.008 0.000 2.349 1210 L HA 0.471 4.811 4.340 0.000 0.000 0.275 1210 L C 0.047 176.901 176.870 -0.027 0.000 1.115 1210 L CA 0.021 54.846 54.840 -0.026 0.000 0.820 1210 L CB 1.002 43.050 42.059 -0.019 0.000 1.135 1210 L HN 0.622 nan 8.230 nan 0.000 0.445 1211 N N 1.701 120.372 118.700 -0.050 0.000 2.265 1211 N HA 0.427 5.167 4.740 0.000 0.000 0.300 1211 N C -0.511 174.943 175.510 -0.093 0.000 1.148 1211 N CA -0.632 52.379 53.050 -0.065 0.000 0.772 1211 N CB 1.488 39.936 38.487 -0.066 0.000 1.434 1211 N HN 0.427 nan 8.380 nan 0.000 0.481 1212 R N 0.134 120.551 120.500 -0.138 0.000 3.651 1212 R HA -0.166 4.174 4.340 0.000 0.000 0.292 1212 R C -0.205 176.026 176.300 -0.115 0.000 1.161 1212 R CA 0.457 56.460 56.100 -0.162 0.000 0.787 1212 R CB -1.469 28.738 30.300 -0.156 0.000 1.249 1212 R HN 0.533 nan 8.270 nan 0.000 0.476 1213 M N 0.396 119.939 119.600 -0.094 0.000 2.250 1213 M HA 0.024 4.505 4.480 0.000 0.000 0.325 1213 M C -1.074 175.158 176.300 -0.112 0.000 1.084 1213 M CA -1.376 53.872 55.300 -0.086 0.000 1.161 1213 M CB -0.036 32.528 32.600 -0.061 0.000 1.481 1213 M HN -0.183 nan 8.290 nan 0.000 0.449 1214 P HA 0.010 nan 4.420 nan 0.000 0.249 1214 P C -0.295 176.944 177.300 -0.102 0.000 1.229 1214 P CA 0.433 63.480 63.100 -0.090 0.000 0.788 1214 P CB 0.285 31.944 31.700 -0.067 0.000 1.072 1215 K N 0.572 120.882 120.400 -0.149 0.000 3.350 1215 K HA -0.128 4.192 4.320 0.000 0.000 0.279 1215 K C 0.075 176.616 176.600 -0.099 0.000 1.187 1215 K CA 0.220 56.413 56.287 -0.155 0.000 0.830 1215 K CB -1.675 30.764 32.500 -0.101 0.000 1.334 1215 K HN 0.048 nan 8.250 nan 0.000 0.471 1216 D N 1.449 121.790 120.400 -0.098 0.000 2.097 1216 D HA -0.120 4.521 4.640 0.000 0.000 0.197 1216 D C 1.218 177.515 176.300 -0.006 0.000 0.984 1216 D CA 1.735 55.713 54.000 -0.037 0.000 0.826 1216 D CB 0.144 40.933 40.800 -0.017 0.000 0.973 1216 D HN 0.562 nan 8.370 nan 0.000 0.460 1217 K N -0.659 119.739 120.400 -0.004 0.000 2.817 1217 K HA -0.217 4.103 4.320 0.000 0.000 0.241 1217 K C -0.001 176.660 176.600 0.102 0.000 0.931 1217 K CA 1.279 57.614 56.287 0.080 0.000 0.696 1217 K CB -1.288 31.238 32.500 0.044 0.000 1.235 1217 K HN 0.035 nan 8.250 nan 0.000 0.483 1218 S N -0.898 114.854 115.700 0.086 0.000 2.893 1218 S HA 0.474 4.945 4.470 0.000 0.000 0.258 1218 S C -0.597 174.045 174.600 0.069 0.000 1.034 1218 S CA -0.125 58.117 58.200 0.070 0.000 1.167 1218 S CB 1.305 64.530 63.200 0.041 0.000 1.137 1218 S HN 1.003 nan 8.310 nan 0.000 0.650 1219 A N 1.962 124.835 122.820 0.089 0.000 1.977 1219 A HA -0.137 4.184 4.320 0.000 0.000 0.256 1219 A C 1.119 178.812 177.584 0.183 0.000 1.365 1219 A CA 0.681 52.813 52.037 0.157 0.000 0.721 1219 A CB -1.946 17.167 19.000 0.188 0.000 1.192 1219 A HN 0.965 nan 8.150 nan 0.000 0.289 1220 S N 0.378 116.170 115.700 0.153 0.000 2.558 1220 S HA 0.016 4.486 4.470 0.000 0.000 0.217 1220 S C 1.271 175.941 174.600 0.117 0.000 0.975 1220 S CA 0.983 59.252 58.200 0.116 0.000 0.912 1220 S CB -0.344 62.895 63.200 0.065 0.000 0.776 1220 S HN 1.109 nan 8.310 nan 0.000 0.526 1221 Y N 1.637 121.957 120.300 0.033 0.000 2.193 1221 Y HA -0.093 4.458 4.550 0.001 0.000 0.285 1221 Y C 0.725 176.559 175.900 -0.110 0.000 1.166 1221 Y CA 1.368 59.457 58.100 -0.019 0.000 1.181 1221 Y CB -0.110 38.394 38.460 0.073 0.000 0.976 1221 Y HN 0.371 nan 8.280 nan 0.000 0.520 1222 Y N -0.383 120.000 120.300 0.139 0.000 2.669 1222 Y HA 0.536 5.086 4.550 0.000 0.000 0.302 1222 Y C 0.286 176.245 175.900 0.098 0.000 1.000 1222 Y CA -0.476 57.685 58.100 0.100 0.000 1.222 1222 Y CB -0.173 38.370 38.460 0.138 0.000 1.209 1222 Y HN 0.012 nan 8.280 nan 0.000 0.571 1223 A N -0.199 122.716 122.820 0.158 0.000 2.316 1223 A HA 0.301 4.621 4.320 0.000 0.000 0.284 1223 A C -1.277 176.413 177.584 0.177 0.000 1.115 1223 A CA -0.381 51.755 52.037 0.165 0.000 0.812 1223 A CB 0.154 19.232 19.000 0.130 0.000 1.064 1223 A HN 0.422 nan 8.150 nan 0.000 0.489 1224 Y N 1.964 122.336 120.300 0.119 0.000 2.452 1224 Y HA 0.416 4.966 4.550 0.001 0.000 0.348 1224 Y C -1.124 174.856 175.900 0.134 0.000 0.985 1224 Y CA -0.093 58.070 58.100 0.105 0.000 1.214 1224 Y CB 0.154 38.656 38.460 0.070 0.000 1.136 1224 Y HN 0.538 nan 8.280 nan 0.000 0.523 1225 Y N 6.103 125.973 120.300 -0.716 0.000 2.376 1225 Y HA 0.678 5.229 4.550 0.001 0.000 0.326 1225 Y C -0.244 175.239 175.900 -0.696 0.000 0.970 1225 Y CA -0.457 57.319 58.100 -0.539 0.000 1.248 1225 Y CB 0.849 39.146 38.460 -0.271 0.000 1.117 1225 Y HN 0.775 nan 8.280 nan 0.000 0.476 1226 G N 0.000 108.357 108.800 -0.739 0.000 5.446 1226 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1226 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1226 G CA 0.000 44.715 45.100 -0.643 0.000 0.502 1226 G HN 0.000 nan 8.290 nan 0.000 0.925