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 1fnw_1_E DATA FIRST_RESID 1201 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYTIDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDNK TSQIEVYLTT K 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 1201 Q HA 0.000 nan 4.340 nan 0.000 0.214 1201 Q C 0.000 176.100 176.000 0.166 0.000 1.003 1201 Q CA 0.000 55.864 55.803 0.102 0.000 1.022 1201 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 1202 Q N 2.247 122.145 119.800 0.164 0.000 2.195 1202 Q HA 0.384 4.724 4.340 0.000 0.000 0.250 1202 Q C -0.831 175.262 176.000 0.154 0.000 0.988 1202 Q CA -0.353 55.529 55.803 0.130 0.000 0.911 1202 Q CB 0.931 29.703 28.738 0.058 0.000 1.258 1202 Q HN 0.586 nan 8.270 nan 0.000 0.475 1203 D N 2.886 123.278 120.400 -0.014 0.000 2.667 1203 D HA 0.021 4.661 4.640 0.000 0.000 0.226 1203 D C -1.964 174.124 176.300 -0.352 0.000 1.137 1203 D CA 0.236 54.060 54.000 -0.293 0.000 0.855 1203 D CB 0.032 40.649 40.800 -0.305 0.000 1.194 1203 D HN 0.352 nan 8.370 nan 0.000 0.492 1204 P HA 0.108 nan 4.420 nan 0.000 0.274 1204 P C -0.757 176.301 177.300 -0.404 0.000 1.246 1204 P CA -0.349 62.350 63.100 -0.667 0.000 0.795 1204 P CB 0.841 31.643 31.700 -1.497 0.000 1.006 1205 D N 0.674 120.947 120.400 -0.212 0.000 2.185 1205 D HA 0.287 4.927 4.640 0.000 0.000 0.247 1205 D C -1.755 174.493 176.300 -0.088 0.000 1.027 1205 D CA -2.537 51.392 54.000 -0.119 0.000 0.861 1205 D CB 0.925 41.694 40.800 -0.052 0.000 1.202 1205 D HN 0.053 nan 8.370 nan 0.000 0.453 1206 P HA -0.111 nan 4.420 nan 0.000 0.229 1206 P C 0.254 177.558 177.300 0.006 0.000 1.147 1206 P CA 0.936 64.027 63.100 -0.014 0.000 0.766 1206 P CB 0.078 31.777 31.700 -0.003 0.000 0.775 1207 S N -3.202 112.502 115.700 0.007 0.000 2.559 1207 S HA 0.136 4.606 4.470 0.000 0.000 0.226 1207 S C 1.406 176.037 174.600 0.051 0.000 1.000 1207 S CA -0.267 57.948 58.200 0.026 0.000 0.948 1207 S CB -0.244 62.968 63.200 0.019 0.000 0.870 1207 S HN 0.146 nan 8.310 nan 0.000 0.497 1208 Q N 0.581 120.416 119.800 0.058 0.000 2.378 1208 Q HA 0.397 4.737 4.340 0.000 0.000 0.216 1208 Q C -0.230 175.903 176.000 0.222 0.000 0.892 1208 Q CA 0.051 55.930 55.803 0.127 0.000 0.931 1208 Q CB 0.296 29.104 28.738 0.117 0.000 1.086 1208 Q HN 0.512 nan 8.270 nan 0.000 0.528 1209 L N 2.487 123.799 121.223 0.148 0.000 2.315 1209 L HA 0.186 4.526 4.340 0.000 0.000 0.283 1209 L C 0.171 177.215 176.870 0.291 0.000 1.089 1209 L CA -0.324 54.640 54.840 0.208 0.000 0.833 1209 L CB 0.181 42.309 42.059 0.115 0.000 1.170 1209 L HN 0.236 nan 8.230 nan 0.000 0.442 1210 H N 3.587 122.754 119.070 0.162 0.000 2.929 1210 H HA 0.162 4.718 4.556 0.000 0.000 0.358 1210 H C -0.193 175.143 175.328 0.013 0.000 1.111 1210 H CA -0.403 55.715 56.048 0.118 0.000 1.409 1210 H CB 0.681 30.552 29.762 0.182 0.000 1.373 1210 H HN 0.480 nan 8.280 nan 0.000 0.610 1211 R N 1.082 121.630 120.500 0.080 0.000 2.343 1211 R HA 0.083 4.423 4.340 0.000 0.000 0.320 1211 R C 1.079 177.293 176.300 -0.143 0.000 0.956 1211 R CA -0.229 55.810 56.100 -0.101 0.000 0.836 1211 R CB 1.599 31.870 30.300 -0.048 0.000 1.151 1211 R HN 0.756 nan 8.270 nan 0.000 0.450 1212 S N 1.379 116.835 115.700 -0.406 0.000 2.374 1212 S HA -0.253 4.217 4.470 0.000 0.000 0.227 1212 S C 1.920 176.507 174.600 -0.021 0.000 1.037 1212 S CA 1.842 59.927 58.200 -0.191 0.000 1.024 1212 S CB -0.325 62.718 63.200 -0.262 0.000 0.861 1212 S HN 0.695 nan 8.310 nan 0.000 0.456 1213 S N 2.591 118.262 115.700 -0.047 0.000 2.387 1213 S HA -0.027 4.443 4.470 0.000 0.000 0.230 1213 S C 1.875 176.486 174.600 0.018 0.000 1.035 1213 S CA 1.381 59.578 58.200 -0.005 0.000 1.014 1213 S CB -0.947 62.243 63.200 -0.017 0.000 0.836 1213 S HN 0.554 nan 8.310 nan 0.000 0.466 1214 L N 1.180 122.415 121.223 0.019 0.000 2.240 1214 L HA 0.143 4.483 4.340 0.000 0.000 0.211 1214 L C 0.589 177.502 176.870 0.072 0.000 1.106 1214 L CA 0.116 54.979 54.840 0.037 0.000 0.793 1214 L CB -0.339 41.738 42.059 0.031 0.000 0.927 1214 L HN 0.189 nan 8.230 nan 0.000 0.446 1215 V N 1.958 121.936 119.914 0.106 0.000 2.529 1215 V HA -0.076 4.044 4.120 0.000 0.000 0.292 1215 V C 1.046 177.231 176.094 0.152 0.000 1.028 1215 V CA -0.076 62.331 62.300 0.179 0.000 1.074 1215 V CB 0.746 32.714 31.823 0.242 0.000 0.958 1215 V HN 0.381 nan 8.190 nan 0.000 0.481 1216 K N 5.370 125.850 120.400 0.134 0.000 2.175 1216 K HA 0.011 4.331 4.320 0.000 0.000 0.198 1216 K C 0.409 177.051 176.600 0.070 0.000 1.052 1216 K CA 0.130 56.454 56.287 0.063 0.000 1.053 1216 K CB -0.223 32.277 32.500 0.000 0.000 1.399 1216 K HN 0.505 nan 8.250 nan 0.000 0.524 1217 N N 1.764 120.466 118.700 0.003 0.000 2.380 1217 N HA -0.050 4.690 4.740 0.000 0.000 0.292 1217 N C 0.509 176.089 175.510 0.116 0.000 1.302 1217 N CA 0.148 53.204 53.050 0.010 0.000 1.007 1217 N CB 0.600 39.037 38.487 -0.084 0.000 1.408 1217 N HN 0.379 nan 8.380 nan 0.000 0.487 1218 L N 3.556 124.875 121.223 0.161 0.000 2.341 1218 L HA -0.095 4.245 4.340 0.000 0.000 0.214 1218 L C 2.450 179.434 176.870 0.190 0.000 1.115 1218 L CA 1.159 56.120 54.840 0.202 0.000 0.820 1218 L CB -0.249 41.898 42.059 0.147 0.000 0.944 1218 L HN 0.433 nan 8.230 nan 0.000 0.452 1219 Q N -0.314 119.610 119.800 0.206 0.000 2.096 1219 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 1219 Q C 1.418 177.687 176.000 0.450 0.000 0.982 1219 Q CA 2.007 58.020 55.803 0.349 0.000 0.850 1219 Q CB -1.407 27.555 28.738 0.373 0.000 0.901 1219 Q HN 0.544 nan 8.270 nan 0.000 0.422 1220 N N 0.928 119.772 118.700 0.239 0.000 2.322 1220 N HA -0.124 4.616 4.740 0.000 0.000 0.189 1220 N C 1.716 177.407 175.510 0.302 0.000 1.012 1220 N CA 1.404 54.559 53.050 0.174 0.000 0.880 1220 N CB -0.138 38.404 38.487 0.092 0.000 0.967 1220 N HN 0.337 nan 8.380 nan 0.000 0.439 1221 I N -0.168 120.570 120.570 0.279 0.000 2.339 1221 I HA -0.164 4.006 4.170 0.000 0.000 0.245 1221 I C 2.153 178.490 176.117 0.366 0.000 1.096 1221 I CA 0.383 61.770 61.300 0.145 0.000 1.408 1221 I CB -1.359 36.425 38.000 -0.359 0.000 1.092 1221 I HN 0.035 nan 8.210 nan 0.000 0.423 1222 Y N 2.638 123.091 120.300 0.255 0.000 1.938 1222 Y HA -0.385 4.165 4.550 0.000 0.000 0.253 1222 Y C 2.566 178.708 175.900 0.403 0.000 1.163 1222 Y CA 1.870 60.191 58.100 0.368 0.000 1.086 1222 Y CB -1.248 37.373 38.460 0.269 0.000 0.928 1222 Y HN 0.041 nan 8.280 nan 0.000 0.493 1223 F N 0.049 120.020 119.950 0.033 0.000 2.082 1223 F HA -0.371 4.156 4.527 0.000 0.000 0.298 1223 F C 2.500 178.288 175.800 -0.021 0.000 1.091 1223 F CA 1.954 59.899 58.000 -0.091 0.000 1.230 1223 F CB -1.401 37.651 39.000 0.087 0.000 0.983 1223 F HN 0.163 nan 8.300 nan 0.000 0.485 1224 L N -1.706 119.704 121.223 0.312 0.000 1.971 1224 L HA -0.288 4.052 4.340 0.000 0.000 0.215 1224 L C 2.268 179.185 176.870 0.078 0.000 1.072 1224 L CA 1.767 56.703 54.840 0.160 0.000 0.758 1224 L CB -0.912 41.276 42.059 0.215 0.000 0.889 1224 L HN 0.156 nan 8.230 nan 0.000 0.433 1225 Y N -1.104 119.325 120.300 0.215 0.000 2.523 1225 Y HA -0.075 4.475 4.550 0.000 0.000 0.279 1225 Y C 2.340 178.326 175.900 0.144 0.000 1.139 1225 Y CA 0.377 58.650 58.100 0.288 0.000 1.296 1225 Y CB -0.106 38.490 38.460 0.227 0.000 1.045 1225 Y HN 0.185 nan 8.280 nan 0.000 0.538 1226 E N 0.840 121.040 120.200 0.001 0.000 2.021 1226 E HA 0.047 4.397 4.350 0.000 0.000 0.189 1226 E C 1.470 178.037 176.600 -0.056 0.000 0.980 1226 E CA 0.777 57.036 56.400 -0.236 0.000 0.803 1226 E CB -0.619 28.517 29.700 -0.939 0.000 0.766 1226 E HN 0.214 nan 8.360 nan 0.000 0.449 1227 G N 1.313 110.083 108.800 -0.051 0.000 2.491 1227 G HA2 0.017 3.977 3.960 0.000 0.000 0.238 1227 G HA3 0.017 3.977 3.960 0.000 0.000 0.238 1227 G C -0.390 174.550 174.900 0.066 0.000 1.277 1227 G CA -0.262 44.849 45.100 0.019 0.000 0.851 1227 G HN 0.172 nan 8.290 nan 0.000 0.573 1228 D N 2.206 122.644 120.400 0.063 0.000 2.548 1228 D HA 0.023 4.663 4.640 0.000 0.000 0.231 1228 D C -1.274 174.947 176.300 -0.132 0.000 1.142 1228 D CA 0.069 54.097 54.000 0.047 0.000 0.866 1228 D CB 1.112 41.935 40.800 0.038 0.000 1.190 1228 D HN 0.213 nan 8.370 nan 0.000 0.469 1229 P HA 0.119 nan 4.420 nan 0.000 0.307 1229 P C -0.468 176.602 177.300 -0.383 0.000 1.306 1229 P CA -0.460 62.268 63.100 -0.619 0.000 0.742 1229 P CB 0.738 31.781 31.700 -1.095 0.000 1.349 1230 V N -0.132 119.512 119.914 -0.451 0.000 2.459 1230 V HA 0.490 4.610 4.120 0.000 0.000 0.295 1230 V C 0.424 176.256 176.094 -0.438 0.000 1.029 1230 V CA -0.187 61.938 62.300 -0.292 0.000 0.874 1230 V CB 1.116 32.822 31.823 -0.195 0.000 0.985 1230 V HN 0.848 nan 8.190 nan 0.000 0.438 1231 T N 0.777 115.052 114.554 -0.464 0.000 2.912 1231 T HA 0.700 5.050 4.350 0.000 0.000 0.299 1231 T C -1.097 173.215 174.700 -0.648 0.000 1.052 1231 T CA -0.709 61.174 62.100 -0.362 0.000 0.996 1231 T CB 1.893 70.699 68.868 -0.102 0.000 1.070 1231 T HN 0.665 nan 8.240 nan 0.000 0.465 1232 H N 1.374 120.469 119.070 0.043 0.000 3.179 1232 H HA 0.309 4.865 4.556 0.000 0.000 0.331 1232 H C -1.017 174.353 175.328 0.071 0.000 1.013 1232 H CA -0.577 55.500 56.048 0.049 0.000 1.430 1232 H CB 1.717 31.485 29.762 0.010 0.000 1.895 1232 H HN 0.666 nan 8.280 nan 0.000 0.468 1233 E N 2.035 122.365 120.200 0.218 0.000 2.200 1233 E HA 0.065 4.415 4.350 0.000 0.000 0.283 1233 E C 0.158 176.904 176.600 0.244 0.000 1.015 1233 E CA -0.501 56.042 56.400 0.239 0.000 0.819 1233 E CB 1.270 31.111 29.700 0.235 0.000 1.081 1233 E HN 0.603 nan 8.360 nan 0.000 0.397 1234 N N 1.395 120.290 118.700 0.325 0.000 2.473 1234 N HA -0.213 4.527 4.740 0.000 0.000 0.298 1234 N C -1.087 174.464 175.510 0.068 0.000 1.390 1234 N CA 0.974 54.071 53.050 0.078 0.000 0.659 1234 N CB -0.460 37.838 38.487 -0.316 0.000 0.968 1234 N HN 0.372 nan 8.380 nan 0.000 0.508 1235 V N -0.666 119.315 119.914 0.112 0.000 3.096 1235 V HA 0.856 4.976 4.120 0.000 0.000 0.310 1235 V C -0.585 175.646 176.094 0.228 0.000 1.438 1235 V CA -0.706 61.684 62.300 0.149 0.000 1.042 1235 V CB 1.998 33.927 31.823 0.177 0.000 1.069 1235 V HN 0.666 nan 8.190 nan 0.000 0.470 1236 K N 0.562 121.124 120.400 0.270 0.000 2.557 1236 K HA 0.617 4.937 4.320 0.000 0.000 0.261 1236 K C -0.232 176.298 176.600 -0.117 0.000 0.932 1236 K CA 0.201 56.608 56.287 0.200 0.000 0.829 1236 K CB 2.273 34.819 32.500 0.076 0.000 1.358 1236 K HN 1.471 nan 8.250 nan 0.000 0.430 1237 S N 1.099 116.493 115.700 -0.511 0.000 2.572 1237 S HA 0.089 4.559 4.470 0.000 0.000 0.262 1237 S C 0.913 175.269 174.600 -0.406 0.000 1.375 1237 S CA 0.302 57.942 58.200 -0.934 0.000 0.996 1237 S CB 0.911 63.722 63.200 -0.648 0.000 0.892 1237 S HN 0.696 nan 8.310 nan 0.000 0.562 1238 V N -2.423 117.284 119.914 -0.346 0.000 3.442 1238 V HA 0.424 4.544 4.120 0.000 0.000 0.205 1238 V C 0.465 176.475 176.094 -0.140 0.000 1.320 1238 V CA 0.384 62.574 62.300 -0.184 0.000 1.306 1238 V CB -0.702 31.036 31.823 -0.140 0.000 1.267 1238 V HN 0.846 nan 8.190 nan 0.000 0.538 1239 D N 0.088 120.404 120.400 -0.141 0.000 2.616 1239 D HA 0.596 5.236 4.640 0.000 0.000 0.260 1239 D C -1.153 175.078 176.300 -0.116 0.000 1.158 1239 D CA 0.024 53.964 54.000 -0.100 0.000 1.085 1239 D CB 2.216 42.971 40.800 -0.076 0.000 1.222 1239 D HN 0.736 nan 8.370 nan 0.000 0.626 1240 Q N 0.087 119.835 119.800 -0.088 0.000 2.599 1240 Q HA 0.175 4.515 4.340 0.000 0.000 0.248 1240 Q C -0.952 175.004 176.000 -0.073 0.000 0.964 1240 Q CA -0.575 55.173 55.803 -0.091 0.000 1.011 1240 Q CB 0.871 29.556 28.738 -0.089 0.000 1.592 1240 Q HN 0.302 nan 8.270 nan 0.000 0.443 1241 L N 2.770 123.944 121.223 -0.082 0.000 2.049 1241 L HA 0.340 4.680 4.340 0.000 0.000 0.203 1241 L C -0.278 176.555 176.870 -0.062 0.000 1.074 1241 L CA 1.560 56.361 54.840 -0.067 0.000 0.749 1241 L CB 0.167 42.186 42.059 -0.067 0.000 0.907 1241 L HN 0.727 nan 8.230 nan 0.000 0.439 1242 L N -0.964 120.200 121.223 -0.098 0.000 2.330 1242 L HA 0.315 4.655 4.340 0.000 0.000 0.271 1242 L C 1.440 178.306 176.870 -0.007 0.000 1.013 1242 L CA -0.536 54.284 54.840 -0.032 0.000 0.816 1242 L CB 1.620 43.676 42.059 -0.005 0.000 1.287 1242 L HN -0.164 nan 8.230 nan 0.000 0.435 1243 S N -0.336 115.418 115.700 0.090 0.000 2.571 1243 S HA -0.128 4.342 4.470 0.000 0.000 0.245 1243 S C 0.938 175.614 174.600 0.127 0.000 0.976 1243 S CA 0.879 59.129 58.200 0.083 0.000 0.954 1243 S CB -0.642 62.603 63.200 0.075 0.000 0.756 1243 S HN 0.712 nan 8.310 nan 0.000 0.535 1244 H N 0.026 119.083 119.070 -0.022 0.000 2.767 1244 H HA 0.411 4.967 4.556 0.000 0.000 0.260 1244 H C -1.092 174.216 175.328 -0.034 0.000 1.172 1244 H CA -0.526 55.510 56.048 -0.021 0.000 1.048 1244 H CB -0.390 29.358 29.762 -0.023 0.000 1.697 1244 H HN 0.413 nan 8.280 nan 0.000 0.606 1245 D N 0.492 120.682 120.400 -0.351 0.000 2.756 1245 D HA 0.487 5.128 4.640 0.000 0.000 0.226 1245 D C -0.719 175.488 176.300 -0.155 0.000 1.186 1245 D CA -0.693 53.125 54.000 -0.304 0.000 0.845 1245 D CB 1.973 42.518 40.800 -0.425 0.000 1.610 1245 D HN 0.096 nan 8.370 nan 0.000 0.465 1246 L N 0.637 121.809 121.223 -0.086 0.000 2.333 1246 L HA 0.643 4.983 4.340 0.000 0.000 0.269 1246 L C -0.405 176.444 176.870 -0.035 0.000 1.010 1246 L CA -1.225 53.580 54.840 -0.058 0.000 0.818 1246 L CB 1.696 43.770 42.059 0.024 0.000 1.306 1246 L HN 0.399 nan 8.230 nan 0.000 0.430 1247 I N 0.654 121.125 120.570 -0.164 0.000 2.569 1247 I HA 0.408 4.578 4.170 0.000 0.000 0.296 1247 I C -1.361 174.573 176.117 -0.305 0.000 1.028 1247 I CA -0.680 60.556 61.300 -0.106 0.000 1.082 1247 I CB 2.051 39.991 38.000 -0.100 0.000 1.264 1247 I HN 0.331 nan 8.210 nan 0.000 0.429 1248 Y N 2.407 122.661 120.300 -0.077 0.000 2.485 1248 Y HA 0.287 4.837 4.550 0.000 0.000 0.345 1248 Y C 0.252 176.103 175.900 -0.081 0.000 0.998 1248 Y CA -1.083 56.970 58.100 -0.078 0.000 1.059 1248 Y CB 1.394 39.797 38.460 -0.095 0.000 1.234 1248 Y HN 0.465 nan 8.280 nan 0.000 0.461 1249 N N 2.212 120.934 118.700 0.036 0.000 3.298 1249 N HA 0.318 5.059 4.740 0.000 0.000 0.292 1249 N C -1.400 174.109 175.510 -0.001 0.000 1.271 1249 N CA -0.244 52.812 53.050 0.011 0.000 1.184 1249 N CB -0.180 38.302 38.487 -0.008 0.000 1.452 1249 N HN 0.456 nan 8.380 nan 0.000 0.534 1250 V N -1.466 118.434 119.914 -0.023 0.000 2.919 1250 V HA 0.754 4.874 4.120 0.000 0.000 0.316 1250 V C 0.078 176.239 176.094 0.112 0.000 1.077 1250 V CA -0.850 61.380 62.300 -0.116 0.000 0.977 1250 V CB 1.721 33.132 31.823 -0.687 0.000 1.039 1250 V HN 0.191 nan 8.190 nan 0.000 0.441 1251 S N 0.801 116.572 115.700 0.118 0.000 2.503 1251 S HA 0.935 5.405 4.470 0.000 0.000 0.301 1251 S C 0.102 174.592 174.600 -0.183 0.000 1.087 1251 S CA -0.005 58.213 58.200 0.028 0.000 1.042 1251 S CB 1.553 64.737 63.200 -0.027 0.000 1.043 1251 S HN 1.503 nan 8.310 nan 0.000 0.489 1252 G N 1.288 109.472 108.800 -1.026 0.000 2.694 1252 G HA2 0.602 4.562 3.960 0.000 0.000 0.290 1252 G HA3 0.602 4.562 3.960 0.000 0.000 0.290 1252 G C -2.307 172.129 174.900 -0.773 0.000 1.386 1252 G CA -1.445 42.898 45.100 -1.262 0.000 0.872 1252 G HN 0.418 nan 8.290 nan 0.000 0.475 1253 P HA -0.133 nan 4.420 nan 0.000 0.217 1253 P C 0.416 177.592 177.300 -0.206 0.000 1.151 1253 P CA 1.143 64.114 63.100 -0.215 0.000 0.849 1253 P CB 0.327 31.968 31.700 -0.097 0.000 0.787 1254 N N -1.348 117.224 118.700 -0.215 0.000 2.338 1254 N HA 0.133 4.873 4.740 0.000 0.000 0.251 1254 N C -0.476 174.982 175.510 -0.087 0.000 1.199 1254 N CA -0.169 52.781 53.050 -0.166 0.000 0.879 1254 N CB 0.478 38.831 38.487 -0.223 0.000 1.159 1254 N HN 0.357 nan 8.380 nan 0.000 0.514 1255 Y N -1.619 118.641 120.300 -0.067 0.000 2.521 1255 Y HA 0.353 4.903 4.550 0.000 0.000 0.328 1255 Y C -0.647 175.246 175.900 -0.013 0.000 1.151 1255 Y CA -1.399 56.675 58.100 -0.045 0.000 1.054 1255 Y CB 0.495 38.961 38.460 0.009 0.000 1.338 1255 Y HN -0.209 nan 8.280 nan 0.000 0.453 1256 D N -0.098 120.425 120.400 0.204 0.000 2.469 1256 D HA 0.232 4.872 4.640 0.000 0.000 0.213 1256 D C -0.347 176.046 176.300 0.156 0.000 1.135 1256 D CA 0.070 54.151 54.000 0.135 0.000 0.834 1256 D CB 0.625 41.449 40.800 0.039 0.000 1.009 1256 D HN 0.288 nan 8.370 nan 0.000 0.507 1257 K N 0.289 120.793 120.400 0.173 0.000 2.469 1257 K HA 0.623 4.943 4.320 0.000 0.000 0.254 1257 K C -1.541 175.060 176.600 0.001 0.000 0.939 1257 K CA -0.841 55.488 56.287 0.071 0.000 0.812 1257 K CB 2.893 35.407 32.500 0.024 0.000 1.301 1257 K HN 0.073 nan 8.250 nan 0.000 0.433 1258 L N 0.802 122.005 121.223 -0.032 0.000 2.493 1258 L HA 0.482 4.822 4.340 0.000 0.000 0.265 1258 L C -1.229 175.626 176.870 -0.026 0.000 0.954 1258 L CA -0.323 54.456 54.840 -0.103 0.000 0.844 1258 L CB 1.856 43.806 42.059 -0.181 0.000 1.302 1258 L HN 0.605 nan 8.230 nan 0.000 0.405 1259 K N 2.040 122.398 120.400 -0.071 0.000 2.259 1259 K HA 0.731 5.051 4.320 0.000 0.000 0.249 1259 K C -1.344 175.203 176.600 -0.088 0.000 0.942 1259 K CA -0.452 55.801 56.287 -0.057 0.000 0.816 1259 K CB 2.021 34.467 32.500 -0.090 0.000 1.155 1259 K HN 0.620 nan 8.250 nan 0.000 0.428 1260 T N 2.747 117.251 114.554 -0.084 0.000 3.077 1260 T HA 0.172 4.522 4.350 0.000 0.000 0.359 1260 T C -1.144 173.438 174.700 -0.196 0.000 1.108 1260 T CA -0.583 61.437 62.100 -0.134 0.000 1.170 1260 T CB 0.333 69.142 68.868 -0.097 0.000 1.045 1260 T HN 0.635 nan 8.240 nan 0.000 0.505 1261 E N 4.157 124.160 120.200 -0.328 0.000 2.493 1261 E HA 0.157 4.507 4.350 0.000 0.000 0.255 1261 E C 0.075 176.575 176.600 -0.166 0.000 0.999 1261 E CA 0.271 56.474 56.400 -0.328 0.000 0.934 1261 E CB 0.718 30.152 29.700 -0.444 0.000 0.940 1261 E HN 0.587 nan 8.360 nan 0.000 0.473 1262 L N 2.557 123.732 121.223 -0.079 0.000 2.347 1262 L HA 0.252 4.592 4.340 0.000 0.000 0.268 1262 L C 1.806 178.721 176.870 0.076 0.000 1.019 1262 L CA -0.792 54.036 54.840 -0.019 0.000 0.806 1262 L CB 0.503 42.524 42.059 -0.064 0.000 1.339 1262 L HN 0.509 nan 8.230 nan 0.000 0.463 1263 K N 0.473 120.900 120.400 0.045 0.000 2.000 1263 K HA -0.207 4.114 4.320 0.000 0.000 0.218 1263 K C 0.181 176.817 176.600 0.059 0.000 1.053 1263 K CA 2.238 58.551 56.287 0.045 0.000 0.946 1263 K CB 0.078 32.591 32.500 0.021 0.000 0.723 1263 K HN 0.841 nan 8.250 nan 0.000 0.446 1264 N N -2.809 115.933 118.700 0.071 0.000 3.039 1264 N HA -0.024 4.716 4.740 0.000 0.000 0.257 1264 N C 0.101 175.673 175.510 0.103 0.000 1.497 1264 N CA -0.712 52.378 53.050 0.066 0.000 0.861 1264 N CB 0.678 39.177 38.487 0.020 0.000 1.479 1264 N HN 0.022 nan 8.380 nan 0.000 0.547 1265 Q N -0.092 119.759 119.800 0.084 0.000 1.978 1265 Q HA -0.314 4.026 4.340 0.000 0.000 0.211 1265 Q C 0.573 176.620 176.000 0.079 0.000 1.013 1265 Q CA 2.657 58.511 55.803 0.084 0.000 0.869 1265 Q CB -0.296 28.472 28.738 0.050 0.000 0.953 1265 Q HN 0.658 nan 8.270 nan 0.000 0.415 1266 E N 0.588 120.826 120.200 0.064 0.000 2.063 1266 E HA -0.299 4.051 4.350 0.000 0.000 0.221 1266 E C 1.845 178.510 176.600 0.109 0.000 1.052 1266 E CA 2.202 58.644 56.400 0.069 0.000 0.891 1266 E CB -0.540 29.193 29.700 0.055 0.000 0.792 1266 E HN 0.518 nan 8.360 nan 0.000 0.482 1267 M N 0.096 119.774 119.600 0.129 0.000 2.103 1267 M HA -0.330 4.150 4.480 0.000 0.000 0.255 1267 M C 2.057 178.513 176.300 0.260 0.000 1.074 1267 M CA 2.413 57.841 55.300 0.212 0.000 1.090 1267 M CB -0.181 32.510 32.600 0.150 0.000 1.325 1267 M HN 0.204 nan 8.290 nan 0.000 0.403 1268 A N 0.305 123.216 122.820 0.152 0.000 1.834 1268 A HA -0.237 4.083 4.320 0.000 0.000 0.216 1268 A C 2.145 179.823 177.584 0.156 0.000 1.203 1268 A CA 3.034 55.146 52.037 0.125 0.000 0.621 1268 A CB -1.799 17.244 19.000 0.073 0.000 0.841 1268 A HN 0.732 nan 8.150 nan 0.000 0.446 1269 T N -1.499 113.120 114.554 0.108 0.000 3.026 1269 T HA -0.094 4.256 4.350 0.000 0.000 0.271 1269 T C 1.613 176.371 174.700 0.096 0.000 1.149 1269 T CA 1.396 63.545 62.100 0.082 0.000 1.088 1269 T CB -0.490 68.410 68.868 0.053 0.000 0.857 1269 T HN 0.351 nan 8.240 nan 0.000 0.551 1270 L N -1.097 120.219 121.223 0.154 0.000 2.068 1270 L HA 0.205 4.545 4.340 0.000 0.000 0.204 1270 L C 1.757 178.658 176.870 0.052 0.000 1.076 1270 L CA 1.226 56.118 54.840 0.088 0.000 0.753 1270 L CB -0.114 41.999 42.059 0.090 0.000 0.910 1270 L HN 0.195 nan 8.230 nan 0.000 0.439 1271 F N 0.039 120.017 119.950 0.047 0.000 2.789 1271 F HA 0.039 4.566 4.527 0.000 0.000 0.300 1271 F C 2.184 178.025 175.800 0.067 0.000 1.132 1271 F CA 0.224 58.266 58.000 0.070 0.000 1.404 1271 F CB -0.521 38.537 39.000 0.098 0.000 1.114 1271 F HN 0.014 nan 8.300 nan 0.000 0.584 1272 K N 0.721 121.243 120.400 0.204 0.000 2.001 1272 K HA -0.245 4.076 4.320 0.000 0.000 0.223 1272 K C 0.475 177.109 176.600 0.058 0.000 1.055 1272 K CA 2.298 58.639 56.287 0.090 0.000 0.965 1272 K CB -0.241 32.286 32.500 0.045 0.000 0.730 1272 K HN 0.031 nan 8.250 nan 0.000 0.449 1273 D N 0.796 121.223 120.400 0.044 0.000 2.538 1273 D HA 0.102 4.742 4.640 0.000 0.000 0.234 1273 D C -0.813 175.510 176.300 0.039 0.000 1.191 1273 D CA 0.359 54.374 54.000 0.026 0.000 0.828 1273 D CB 0.425 41.229 40.800 0.007 0.000 0.981 1273 D HN 0.046 nan 8.370 nan 0.000 0.490 1274 K N 0.410 120.859 120.400 0.081 0.000 2.316 1274 K HA 0.330 4.650 4.320 0.000 0.000 0.251 1274 K C -0.189 176.498 176.600 0.144 0.000 0.934 1274 K CA -0.721 55.615 56.287 0.082 0.000 0.802 1274 K CB 1.288 33.808 32.500 0.033 0.000 1.171 1274 K HN -0.184 nan 8.250 nan 0.000 0.426 1275 N N 1.873 120.640 118.700 0.110 0.000 2.442 1275 N HA 0.145 4.885 4.740 0.000 0.000 0.265 1275 N C -0.304 175.320 175.510 0.191 0.000 1.138 1275 N CA -0.064 53.058 53.050 0.121 0.000 0.956 1275 N CB 0.762 39.268 38.487 0.032 0.000 1.067 1275 N HN 0.409 nan 8.380 nan 0.000 0.474 1276 V N -0.607 119.442 119.914 0.224 0.000 3.164 1276 V HA 0.607 4.727 4.120 0.000 0.000 0.313 1276 V C -0.723 175.490 176.094 0.198 0.000 1.188 1276 V CA -0.977 61.464 62.300 0.236 0.000 1.058 1276 V CB 2.560 34.531 31.823 0.246 0.000 1.110 1276 V HN 0.302 nan 8.190 nan 0.000 0.453 1277 D N 1.257 121.742 120.400 0.142 0.000 2.481 1277 D HA 0.589 5.229 4.640 0.000 0.000 0.246 1277 D C -0.701 175.618 176.300 0.033 0.000 1.109 1277 D CA 0.069 54.127 54.000 0.097 0.000 0.845 1277 D CB 2.103 42.922 40.800 0.033 0.000 1.160 1277 D HN 0.567 nan 8.370 nan 0.000 0.534 1278 I N 1.982 122.558 120.570 0.010 0.000 2.385 1278 I HA 0.325 4.495 4.170 0.000 0.000 0.294 1278 I C -0.864 175.273 176.117 0.033 0.000 0.988 1278 I CA -0.829 60.445 61.300 -0.043 0.000 1.265 1278 I CB 1.178 39.101 38.000 -0.129 0.000 1.388 1278 I HN 0.265 nan 8.210 nan 0.000 0.480 1279 Y N 4.265 124.494 120.300 -0.119 0.000 2.330 1279 Y HA 0.672 5.222 4.550 0.000 0.000 0.324 1279 Y C -0.315 175.489 175.900 -0.159 0.000 1.093 1279 Y CA -0.446 57.577 58.100 -0.127 0.000 1.103 1279 Y CB 1.801 40.203 38.460 -0.096 0.000 1.183 1279 Y HN 0.672 nan 8.280 nan 0.000 0.433 1280 G N 2.283 110.691 108.800 -0.653 0.000 2.466 1280 G HA2 0.422 4.382 3.960 0.000 0.000 0.291 1280 G HA3 0.422 4.382 3.960 0.000 0.000 0.291 1280 G C -2.273 172.345 174.900 -0.470 0.000 1.460 1280 G CA -0.814 44.008 45.100 -0.464 0.000 0.791 1280 G HN 0.465 nan 8.290 nan 0.000 0.505 1281 V N 2.077 121.790 119.914 -0.335 0.000 2.408 1281 V HA 0.410 4.530 4.120 0.000 0.000 0.267 1281 V C 0.270 176.296 176.094 -0.113 0.000 1.047 1281 V CA -0.533 61.598 62.300 -0.282 0.000 0.937 1281 V CB 0.930 32.622 31.823 -0.218 0.000 0.999 1281 V HN 0.813 nan 8.190 nan 0.000 0.472 1282 E N 6.086 126.189 120.200 -0.162 0.000 2.248 1282 E HA 0.444 4.794 4.350 0.000 0.000 0.272 1282 E C -1.203 175.290 176.600 -0.178 0.000 1.008 1282 E CA -0.646 55.671 56.400 -0.139 0.000 0.856 1282 E CB 2.069 31.628 29.700 -0.235 0.000 1.120 1282 E HN 0.611 nan 8.360 nan 0.000 0.397 1283 Y N -0.582 119.489 120.300 -0.382 0.000 2.553 1283 Y HA 0.539 5.089 4.550 0.000 0.000 0.347 1283 Y C -0.727 174.925 175.900 -0.413 0.000 1.019 1283 Y CA -1.209 56.656 58.100 -0.393 0.000 1.032 1283 Y CB 0.648 39.068 38.460 -0.068 0.000 1.284 1283 Y HN 0.334 nan 8.280 nan 0.000 0.466 1284 Y N -0.517 119.815 120.300 0.054 0.000 2.569 1284 Y HA 0.161 4.711 4.550 0.000 0.000 0.278 1284 Y C 0.821 176.709 175.900 -0.020 0.000 1.130 1284 Y CA 0.167 58.222 58.100 -0.074 0.000 1.280 1284 Y CB -0.932 37.528 38.460 0.001 0.000 1.379 1284 Y HN 0.818 nan 8.280 nan 0.000 0.508 1285 H N 2.821 121.992 119.070 0.170 0.000 3.257 1285 H HA 0.148 4.704 4.556 0.000 0.000 0.256 1285 H C -0.151 175.258 175.328 0.135 0.000 0.885 1285 H CA 0.328 56.441 56.048 0.109 0.000 1.406 1285 H CB -0.766 29.053 29.762 0.094 0.000 1.506 1285 H HN 0.344 nan 8.280 nan 0.000 0.527 1286 L N 3.092 124.125 121.223 -0.317 0.000 3.296 1286 L HA -0.236 4.104 4.340 0.000 0.000 0.512 1286 L C -0.653 176.149 176.870 -0.113 0.000 1.304 1286 L CA 0.218 54.902 54.840 -0.261 0.000 0.911 1286 L CB -2.084 39.916 42.059 -0.098 0.000 1.851 1286 L HN 0.672 nan 8.230 nan 0.000 0.764 1287 c N 1.035 119.436 118.600 -0.332 0.000 2.408 1287 c HA 0.819 5.389 4.570 0.000 0.000 0.321 1287 c C -0.113 173.804 174.090 -0.289 0.000 1.245 1287 c CA -0.367 55.803 56.329 -0.265 0.000 1.523 1287 c CB 0.908 43.183 42.510 -0.392 0.000 2.178 1287 c HN 0.307 nan 8.230 nan 0.000 0.488 1288 Y N 4.762 125.006 120.300 -0.094 0.000 2.485 1288 Y HA 0.751 5.301 4.550 0.000 0.000 0.345 1288 Y C 0.337 176.192 175.900 -0.075 0.000 0.998 1288 Y CA -0.843 57.216 58.100 -0.067 0.000 1.059 1288 Y CB 1.168 39.601 38.460 -0.045 0.000 1.234 1288 Y HN 0.598 nan 8.280 nan 0.000 0.461 1289 L N -0.351 120.931 121.223 0.098 0.000 3.620 1289 L HA 0.383 4.723 4.340 0.000 0.000 0.217 1289 L C -0.474 176.407 176.870 0.019 0.000 1.331 1289 L CA -0.346 54.511 54.840 0.028 0.000 1.878 1289 L CB 0.703 42.757 42.059 -0.009 0.000 2.003 1289 L HN 0.627 nan 8.230 nan 0.000 0.786 1290 C N 1.192 120.495 119.300 0.005 0.000 2.370 1290 C HA 0.187 4.647 4.460 0.000 0.000 0.354 1290 C C 1.687 176.683 174.990 0.010 0.000 1.218 1290 C CA -0.290 58.728 59.018 0.000 0.000 2.154 1290 C CB 0.812 28.546 27.740 -0.010 0.000 2.391 1290 C HN 0.756 nan 8.230 nan 0.000 0.540 1291 E N 2.392 122.598 120.200 0.011 0.000 2.331 1291 E HA -0.151 4.199 4.350 0.000 0.000 0.199 1291 E C -0.188 176.416 176.600 0.006 0.000 1.008 1291 E CA 1.086 57.495 56.400 0.016 0.000 0.843 1291 E CB -0.168 29.540 29.700 0.013 0.000 0.761 1291 E HN 0.638 nan 8.360 nan 0.000 0.507 1292 N N 1.020 119.720 118.700 -0.001 0.000 2.776 1292 N HA 0.418 5.158 4.740 0.000 0.000 0.245 1292 N C -1.302 174.202 175.510 -0.009 0.000 1.121 1292 N CA -0.001 53.046 53.050 -0.006 0.000 0.852 1292 N CB 1.774 40.257 38.487 -0.007 0.000 1.142 1292 N HN 0.206 nan 8.380 nan 0.000 0.514 1293 A N 1.596 124.408 122.820 -0.013 0.000 2.480 1293 A HA 0.211 4.531 4.320 0.000 0.000 0.302 1293 A C -0.442 177.126 177.584 -0.026 0.000 1.151 1293 A CA -0.718 51.309 52.037 -0.016 0.000 0.907 1293 A CB 0.571 19.564 19.000 -0.013 0.000 1.487 1293 A HN 0.344 nan 8.150 nan 0.000 0.396 1294 E N 1.101 121.284 120.200 -0.029 0.000 2.280 1294 E HA 0.660 5.010 4.350 0.000 0.000 0.261 1294 E C -0.200 176.378 176.600 -0.038 0.000 1.088 1294 E CA -1.002 55.373 56.400 -0.041 0.000 0.915 1294 E CB 0.702 30.379 29.700 -0.038 0.000 1.141 1294 E HN 0.536 nan 8.360 nan 0.000 0.433 1295 R N -0.304 120.163 120.500 -0.054 0.000 3.407 1295 R HA -0.109 4.231 4.340 0.000 0.000 0.277 1295 R C -0.324 175.970 176.300 -0.009 0.000 1.119 1295 R CA 0.003 56.072 56.100 -0.050 0.000 0.750 1295 R CB -2.448 27.834 30.300 -0.031 0.000 1.258 1295 R HN 0.422 nan 8.270 nan 0.000 0.432 1296 S N 0.167 115.847 115.700 -0.033 0.000 2.549 1296 S HA 0.743 5.213 4.470 0.000 0.000 0.260 1296 S C 0.401 175.011 174.600 0.015 0.000 1.217 1296 S CA -0.066 58.121 58.200 -0.021 0.000 1.001 1296 S CB 1.261 64.422 63.200 -0.065 0.000 1.059 1296 S HN 0.636 nan 8.310 nan 0.000 0.537 1297 A N -0.282 122.513 122.820 -0.042 0.000 2.540 1297 A HA 0.497 4.817 4.320 0.000 0.000 0.315 1297 A C -0.951 176.501 177.584 -0.219 0.000 1.037 1297 A CA -0.770 51.239 52.037 -0.047 0.000 0.940 1297 A CB -0.131 18.767 19.000 -0.170 0.000 1.262 1297 A HN 0.700 nan 8.150 nan 0.000 0.377 1298 c N 2.218 120.596 118.600 -0.370 0.000 2.562 1298 c HA 0.981 5.551 4.570 0.000 0.000 0.332 1298 c C 0.024 174.105 174.090 -0.015 0.000 1.201 1298 c CA -0.246 55.891 56.329 -0.321 0.000 1.803 1298 c CB 0.991 43.154 42.510 -0.578 0.000 2.328 1298 c HN 1.099 nan 8.230 nan 0.000 0.500 1299 I N -1.206 119.420 120.570 0.093 0.000 2.984 1299 I HA 0.559 4.729 4.170 0.000 0.000 0.303 1299 I C -2.127 174.038 176.117 0.081 0.000 1.381 1299 I CA -0.769 60.649 61.300 0.198 0.000 0.988 1299 I CB 1.570 39.579 38.000 0.016 0.000 1.307 1299 I HN 0.480 nan 8.210 nan 0.000 0.460 1300 Y N 2.637 122.970 120.300 0.055 0.000 2.341 1300 Y HA 0.706 5.256 4.550 0.000 0.000 0.337 1300 Y C 1.204 177.096 175.900 -0.014 0.000 1.014 1300 Y CA 0.627 58.740 58.100 0.022 0.000 1.111 1300 Y CB 1.403 39.870 38.460 0.011 0.000 1.194 1300 Y HN 1.085 nan 8.280 nan 0.000 0.462 1301 G N 2.127 110.950 108.800 0.038 0.000 2.652 1301 G HA2 -0.074 3.886 3.960 0.000 0.000 0.318 1301 G HA3 -0.074 3.886 3.960 0.000 0.000 0.318 1301 G C 0.963 175.809 174.900 -0.090 0.000 1.295 1301 G CA 0.548 45.618 45.100 -0.049 0.000 0.999 1301 G HN 1.949 nan 8.290 nan 0.000 0.548 1302 G N -2.839 105.906 108.800 -0.092 0.000 2.221 1302 G HA2 0.148 4.108 3.960 0.000 0.000 0.265 1302 G HA3 0.148 4.108 3.960 0.000 0.000 0.265 1302 G C 0.108 174.949 174.900 -0.099 0.000 1.041 1302 G CA 0.928 45.976 45.100 -0.087 0.000 0.807 1302 G HN 1.819 nan 8.290 nan 0.000 0.502 1303 V N 0.766 120.586 119.914 -0.157 0.000 2.495 1303 V HA 0.884 5.004 4.120 0.000 0.000 0.298 1303 V C 0.378 176.447 176.094 -0.042 0.000 1.031 1303 V CA 0.116 62.307 62.300 -0.182 0.000 0.871 1303 V CB 1.967 33.541 31.823 -0.417 0.000 0.988 1303 V HN 0.981 nan 8.190 nan 0.000 0.432 1304 T N 0.737 115.351 114.554 0.101 0.000 2.952 1304 T HA 0.460 4.810 4.350 0.000 0.000 0.305 1304 T C -0.436 174.403 174.700 0.233 0.000 1.064 1304 T CA -0.929 61.297 62.100 0.209 0.000 1.008 1304 T CB 1.372 70.296 68.868 0.094 0.000 1.078 1304 T HN 0.449 nan 8.240 nan 0.000 0.459 1305 N N 1.745 120.597 118.700 0.253 0.000 2.265 1305 N HA -0.043 4.697 4.740 0.000 0.000 0.231 1305 N C 0.711 176.314 175.510 0.155 0.000 1.266 1305 N CA -0.048 53.107 53.050 0.175 0.000 0.862 1305 N CB 0.471 39.004 38.487 0.076 0.000 1.100 1305 N HN 0.754 nan 8.380 nan 0.000 0.439 1306 H N 0.799 119.920 119.070 0.085 0.000 2.296 1306 H HA -0.014 4.542 4.556 0.000 0.000 0.328 1306 H C 0.028 175.408 175.328 0.087 0.000 1.162 1306 H CA 0.416 56.515 56.048 0.086 0.000 1.717 1306 H CB -0.017 29.801 29.762 0.094 0.000 1.514 1306 H HN 0.675 nan 8.280 nan 0.000 0.621 1307 E N 1.672 122.128 120.200 0.426 0.000 2.568 1307 E HA 0.032 4.382 4.350 0.000 0.000 0.262 1307 E C 0.462 177.139 176.600 0.129 0.000 0.961 1307 E CA 0.779 57.345 56.400 0.277 0.000 0.945 1307 E CB -0.298 29.510 29.700 0.179 0.000 0.924 1307 E HN 0.718 nan 8.360 nan 0.000 0.467 1308 G N 3.345 112.203 108.800 0.095 0.000 2.333 1308 G HA2 -0.332 3.628 3.960 0.000 0.000 0.296 1308 G HA3 -0.332 3.628 3.960 0.000 0.000 0.296 1308 G C 0.262 175.189 174.900 0.044 0.000 1.059 1308 G CA 0.699 45.834 45.100 0.058 0.000 1.050 1308 G HN 0.834 nan 8.290 nan 0.000 0.508 1309 N N -1.333 117.392 118.700 0.042 0.000 1.890 1309 N HA -0.012 4.728 4.740 0.000 0.000 0.221 1309 N C -0.331 175.191 175.510 0.020 0.000 1.445 1309 N CA 0.072 53.134 53.050 0.021 0.000 0.703 1309 N CB 0.087 38.579 38.487 0.008 0.000 1.071 1309 N HN 0.661 nan 8.380 nan 0.000 0.582 1310 H N 1.030 120.048 119.070 -0.085 0.000 2.638 1310 H HA 0.406 4.962 4.556 0.000 0.000 0.317 1310 H C -0.072 175.223 175.328 -0.055 0.000 1.006 1310 H CA -0.685 55.301 56.048 -0.103 0.000 1.222 1310 H CB 0.865 30.515 29.762 -0.188 0.000 1.419 1310 H HN 0.013 nan 8.280 nan 0.000 0.489 1311 L N 2.949 124.304 121.223 0.220 0.000 2.475 1311 L HA 0.015 4.356 4.340 0.000 0.000 0.212 1311 L C 1.330 178.227 176.870 0.045 0.000 1.204 1311 L CA -0.206 54.693 54.840 0.097 0.000 0.843 1311 L CB 0.559 42.657 42.059 0.065 0.000 1.360 1311 L HN 0.753 nan 8.230 nan 0.000 0.527 1312 E N 0.140 120.348 120.200 0.014 0.000 2.052 1312 E HA 0.171 4.521 4.350 0.000 0.000 0.192 1312 E C -0.234 176.367 176.600 0.003 0.000 0.958 1312 E CA 0.667 57.060 56.400 -0.011 0.000 0.835 1312 E CB 0.132 29.826 29.700 -0.011 0.000 0.811 1312 E HN 0.228 nan 8.360 nan 0.000 0.462 1313 I N 2.322 122.896 120.570 0.007 0.000 2.354 1313 I HA 0.216 4.386 4.170 0.000 0.000 0.292 1313 I C -2.361 173.761 176.117 0.009 0.000 0.989 1313 I CA -2.644 58.660 61.300 0.007 0.000 1.188 1313 I CB 1.012 39.012 38.000 -0.000 0.000 1.342 1313 I HN -0.186 nan 8.210 nan 0.000 0.457 1314 P HA -0.069 nan 4.420 nan 0.000 0.255 1314 P C -0.606 176.685 177.300 -0.014 0.000 1.173 1314 P CA -0.076 63.024 63.100 -0.000 0.000 0.780 1314 P CB 0.114 31.814 31.700 -0.001 0.000 0.758 1315 K N 4.715 125.103 120.400 -0.020 0.000 2.315 1315 K HA 0.083 4.403 4.320 0.000 0.000 0.291 1315 K C -0.037 176.536 176.600 -0.045 0.000 1.074 1315 K CA 0.081 56.350 56.287 -0.029 0.000 0.936 1315 K CB -0.056 32.428 32.500 -0.026 0.000 1.049 1315 K HN 0.226 nan 8.250 nan 0.000 0.471 1316 K N 4.181 124.551 120.400 -0.050 0.000 2.295 1316 K HA 0.258 4.578 4.320 0.000 0.000 0.270 1316 K C -0.102 176.444 176.600 -0.090 0.000 1.011 1316 K CA -0.128 56.117 56.287 -0.070 0.000 0.953 1316 K CB 0.707 33.167 32.500 -0.066 0.000 0.956 1316 K HN 0.531 nan 8.250 nan 0.000 0.477 1317 I N 2.023 122.518 120.570 -0.125 0.000 2.533 1317 I HA 0.151 4.321 4.170 0.000 0.000 0.290 1317 I C -0.431 175.549 176.117 -0.229 0.000 1.056 1317 I CA -1.212 59.997 61.300 -0.153 0.000 1.057 1317 I CB 2.114 40.027 38.000 -0.144 0.000 1.240 1317 I HN 0.216 nan 8.210 nan 0.000 0.423 1318 V N 6.704 126.485 119.914 -0.222 0.000 2.583 1318 V HA 0.223 4.343 4.120 0.000 0.000 0.287 1318 V C 0.057 175.930 176.094 -0.369 0.000 1.051 1318 V CA -0.396 61.735 62.300 -0.282 0.000 1.010 1318 V CB 1.536 33.244 31.823 -0.192 0.000 0.988 1318 V HN 0.401 nan 8.190 nan 0.000 0.478 1319 V N 5.585 125.162 119.914 -0.561 0.000 2.376 1319 V HA 0.332 4.452 4.120 0.000 0.000 0.287 1319 V C 0.072 175.925 176.094 -0.402 0.000 1.015 1319 V CA -1.004 60.943 62.300 -0.588 0.000 0.834 1319 V CB 1.329 32.555 31.823 -0.996 0.000 1.001 1319 V HN 0.819 nan 8.190 nan 0.000 0.428 1320 K N 3.770 124.018 120.400 -0.253 0.000 2.297 1320 K HA 0.570 4.890 4.320 0.000 0.000 0.286 1320 K C -0.607 175.881 176.600 -0.188 0.000 1.053 1320 K CA -0.315 55.864 56.287 -0.180 0.000 0.940 1320 K CB 1.665 34.066 32.500 -0.165 0.000 1.019 1320 K HN 0.433 nan 8.250 nan 0.000 0.475 1321 V N 1.900 121.747 119.914 -0.112 0.000 2.732 1321 V HA 0.343 4.463 4.120 0.000 0.000 0.310 1321 V C -0.270 175.698 176.094 -0.211 0.000 1.053 1321 V CA -0.658 61.569 62.300 -0.121 0.000 0.957 1321 V CB 1.960 33.814 31.823 0.052 0.000 1.018 1321 V HN 0.754 nan 8.190 nan 0.000 0.452 1322 S N 3.816 119.339 115.700 -0.294 0.000 2.619 1322 S HA 0.641 5.111 4.470 0.000 0.000 0.280 1322 S C -0.765 173.768 174.600 -0.112 0.000 1.150 1322 S CA -0.358 57.685 58.200 -0.263 0.000 0.978 1322 S CB 1.274 64.163 63.200 -0.518 0.000 1.041 1322 S HN 0.523 nan 8.310 nan 0.000 0.485 1323 I N 2.710 123.269 120.570 -0.018 0.000 2.405 1323 I HA 0.302 4.472 4.170 0.000 0.000 0.280 1323 I C -0.875 175.268 176.117 0.044 0.000 1.027 1323 I CA -0.404 60.935 61.300 0.065 0.000 1.161 1323 I CB 0.978 39.045 38.000 0.112 0.000 1.300 1323 I HN 0.570 nan 8.210 nan 0.000 0.463 1324 D N 5.418 125.850 120.400 0.053 0.000 2.737 1324 D HA -0.152 4.488 4.640 0.000 0.000 0.243 1324 D C 0.984 177.304 176.300 0.033 0.000 1.109 1324 D CA 1.555 55.580 54.000 0.042 0.000 0.702 1324 D CB -1.013 39.803 40.800 0.027 0.000 1.068 1324 D HN 1.045 nan 8.370 nan 0.000 0.432 1325 G N -0.261 108.565 108.800 0.044 0.000 4.039 1325 G HA2 -0.374 3.586 3.960 0.000 0.000 0.220 1325 G HA3 -0.374 3.586 3.960 0.000 0.000 0.220 1325 G C 0.624 175.529 174.900 0.007 0.000 1.391 1325 G CA 0.280 45.405 45.100 0.042 0.000 0.920 1325 G HN 1.011 nan 8.290 nan 0.000 0.599 1326 I N 0.488 121.058 120.570 -0.000 0.000 2.775 1326 I HA 0.352 4.522 4.170 0.000 0.000 0.290 1326 I C 0.729 176.823 176.117 -0.038 0.000 1.203 1326 I CA 0.368 61.660 61.300 -0.013 0.000 1.433 1326 I CB 0.753 38.750 38.000 -0.005 0.000 1.354 1326 I HN 0.397 nan 8.210 nan 0.000 0.579 1327 Q N 4.752 124.522 119.800 -0.050 0.000 3.184 1327 Q HA 0.115 4.455 4.340 0.000 0.000 0.288 1327 Q C 0.707 176.683 176.000 -0.040 0.000 1.412 1327 Q CA -0.236 55.522 55.803 -0.076 0.000 0.991 1327 Q CB 0.416 29.105 28.738 -0.082 0.000 1.688 1327 Q HN 0.955 nan 8.270 nan 0.000 0.554 1328 S N 1.483 117.170 115.700 -0.023 0.000 2.400 1328 S HA -0.164 4.306 4.470 0.000 0.000 0.234 1328 S C 0.575 175.183 174.600 0.013 0.000 1.049 1328 S CA 1.748 59.949 58.200 0.001 0.000 1.039 1328 S CB -0.295 62.915 63.200 0.017 0.000 0.856 1328 S HN 0.661 nan 8.310 nan 0.000 0.465 1329 L N -4.395 116.841 121.223 0.022 0.000 2.963 1329 L HA 0.819 5.159 4.340 0.000 0.000 0.273 1329 L C -1.224 175.691 176.870 0.075 0.000 1.078 1329 L CA -0.837 54.034 54.840 0.051 0.000 0.970 1329 L CB 1.485 43.592 42.059 0.079 0.000 1.564 1329 L HN -0.216 nan 8.230 nan 0.000 0.381 1330 S N -0.335 115.437 115.700 0.120 0.000 2.543 1330 S HA 0.887 5.357 4.470 0.000 0.000 0.274 1330 S C -1.315 173.399 174.600 0.189 0.000 1.149 1330 S CA -0.396 57.869 58.200 0.108 0.000 0.866 1330 S CB 1.572 64.756 63.200 -0.026 0.000 1.111 1330 S HN 1.093 nan 8.310 nan 0.000 0.457 1331 F N -0.669 119.206 119.950 -0.126 0.000 2.726 1331 F HA 0.909 5.436 4.527 0.000 0.000 0.324 1331 F C -1.365 174.287 175.800 -0.246 0.000 1.140 1331 F CA -1.101 56.771 58.000 -0.213 0.000 0.964 1331 F CB 0.353 39.107 39.000 -0.409 0.000 1.399 1331 F HN 0.334 nan 8.300 nan 0.000 0.491 1332 D N 0.861 121.141 120.400 -0.200 0.000 2.374 1332 D HA 0.726 5.366 4.640 0.000 0.000 0.239 1332 D C -0.689 175.489 176.300 -0.203 0.000 0.991 1332 D CA -0.130 53.719 54.000 -0.251 0.000 0.960 1332 D CB 2.407 43.128 40.800 -0.132 0.000 1.284 1332 D HN 0.831 nan 8.370 nan 0.000 0.512 1333 I N -3.066 117.393 120.570 -0.184 0.000 2.692 1333 I HA 0.492 4.662 4.170 0.000 0.000 0.293 1333 I C -0.666 175.397 176.117 -0.090 0.000 1.200 1333 I CA -0.891 60.342 61.300 -0.112 0.000 1.036 1333 I CB 2.480 40.414 38.000 -0.111 0.000 1.258 1333 I HN 0.055 nan 8.210 nan 0.000 0.421 1334 E N 2.295 122.460 120.200 -0.058 0.000 2.254 1334 E HA 0.730 5.080 4.350 0.000 0.000 0.261 1334 E C -0.609 175.947 176.600 -0.073 0.000 1.051 1334 E CA -0.762 55.605 56.400 -0.055 0.000 0.902 1334 E CB 2.113 31.794 29.700 -0.032 0.000 1.168 1334 E HN 0.721 nan 8.360 nan 0.000 0.423 1335 T N -0.745 113.765 114.554 -0.074 0.000 2.733 1335 T HA 0.188 4.538 4.350 0.000 0.000 0.312 1335 T C -0.899 173.754 174.700 -0.079 0.000 1.590 1335 T CA -0.596 61.438 62.100 -0.110 0.000 1.005 1335 T CB 0.803 69.602 68.868 -0.114 0.000 1.528 1335 T HN 0.507 nan 8.240 nan 0.000 0.496 1336 N N 0.171 118.802 118.700 -0.115 0.000 2.474 1336 N HA 0.161 4.901 4.740 0.000 0.000 0.224 1336 N C -0.298 175.163 175.510 -0.081 0.000 1.092 1336 N CA -0.059 52.951 53.050 -0.066 0.000 0.844 1336 N CB 0.308 38.715 38.487 -0.134 0.000 1.381 1336 N HN 0.493 nan 8.380 nan 0.000 0.458 1337 K N 1.900 122.202 120.400 -0.162 0.000 2.448 1337 K HA 0.105 4.425 4.320 0.000 0.000 0.278 1337 K C 0.827 177.400 176.600 -0.046 0.000 1.009 1337 K CA 0.247 56.462 56.287 -0.120 0.000 0.995 1337 K CB 1.249 33.674 32.500 -0.126 0.000 0.917 1337 K HN 0.072 nan 8.250 nan 0.000 0.481 1338 K N 1.408 121.798 120.400 -0.016 0.000 2.217 1338 K HA 0.007 4.327 4.320 0.000 0.000 0.202 1338 K C 0.316 176.920 176.600 0.007 0.000 1.051 1338 K CA 0.861 57.149 56.287 0.002 0.000 0.952 1338 K CB 0.186 32.693 32.500 0.013 0.000 0.736 1338 K HN 0.440 nan 8.250 nan 0.000 0.453 1339 M N 1.632 121.236 119.600 0.007 0.000 2.142 1339 M HA 0.211 4.691 4.480 0.000 0.000 0.299 1339 M C -0.468 175.843 176.300 0.018 0.000 0.960 1339 M CA -0.909 54.407 55.300 0.027 0.000 0.920 1339 M CB 1.397 34.022 32.600 0.042 0.000 1.541 1339 M HN -0.195 nan 8.290 nan 0.000 0.429 1340 V N 0.809 120.740 119.914 0.029 0.000 3.093 1340 V HA 0.896 5.016 4.120 0.000 0.000 0.320 1340 V C 0.286 176.413 176.094 0.055 0.000 1.093 1340 V CA -0.712 61.599 62.300 0.018 0.000 1.016 1340 V CB 1.481 33.307 31.823 0.005 0.000 1.096 1340 V HN 0.894 nan 8.190 nan 0.000 0.452 1341 T N -0.221 114.360 114.554 0.045 0.000 2.806 1341 T HA 0.608 4.958 4.350 0.000 0.000 0.290 1341 T C 1.230 175.984 174.700 0.091 0.000 0.966 1341 T CA 0.140 62.270 62.100 0.050 0.000 1.060 1341 T CB 1.150 70.032 68.868 0.023 0.000 0.927 1341 T HN 1.601 nan 8.240 nan 0.000 0.485 1342 A N 2.787 125.665 122.820 0.097 0.000 1.940 1342 A HA -0.234 4.086 4.320 0.000 0.000 0.221 1342 A C 2.338 180.049 177.584 0.212 0.000 1.190 1342 A CA 2.351 54.468 52.037 0.132 0.000 0.647 1342 A CB -1.236 17.753 19.000 -0.018 0.000 0.821 1342 A HN 1.004 nan 8.150 nan 0.000 0.457 1343 Q N -0.613 119.182 119.800 -0.009 0.000 1.967 1343 Q HA -0.309 4.031 4.340 0.000 0.000 0.210 1343 Q C 2.066 178.098 176.000 0.052 0.000 1.005 1343 Q CA 2.419 58.010 55.803 -0.353 0.000 0.862 1343 Q CB -0.312 27.995 28.738 -0.719 0.000 0.939 1343 Q HN 0.790 nan 8.270 nan 0.000 0.417 1344 E N -0.208 120.089 120.200 0.162 0.000 2.164 1344 E HA -0.310 4.040 4.350 0.000 0.000 0.233 1344 E C 1.984 178.775 176.600 0.319 0.000 1.073 1344 E CA 2.370 58.970 56.400 0.334 0.000 0.941 1344 E CB -0.482 29.221 29.700 0.005 0.000 0.820 1344 E HN 0.441 nan 8.360 nan 0.000 0.486 1345 L N 0.522 121.890 121.223 0.242 0.000 1.957 1345 L HA -0.314 4.026 4.340 0.000 0.000 0.228 1345 L C 2.643 179.724 176.870 0.351 0.000 1.086 1345 L CA 1.859 56.849 54.840 0.249 0.000 0.796 1345 L CB -1.051 41.189 42.059 0.302 0.000 0.900 1345 L HN 0.375 nan 8.230 nan 0.000 0.439 1346 D N -0.980 119.747 120.400 0.545 0.000 2.248 1346 D HA -0.320 4.320 4.640 0.000 0.000 0.189 1346 D C 1.905 178.549 176.300 0.573 0.000 1.011 1346 D CA 2.136 56.534 54.000 0.664 0.000 0.868 1346 D CB -0.304 41.057 40.800 0.935 0.000 0.931 1346 D HN 0.388 nan 8.370 nan 0.000 0.449 1347 Y N 1.295 121.860 120.300 0.442 0.000 2.034 1347 Y HA -0.205 4.345 4.550 0.000 0.000 0.269 1347 Y C 2.419 178.506 175.900 0.312 0.000 1.125 1347 Y CA 2.419 60.756 58.100 0.394 0.000 1.097 1347 Y CB -0.666 37.935 38.460 0.235 0.000 0.978 1347 Y HN -0.087 nan 8.280 nan 0.000 0.480 1348 K N -0.456 120.012 120.400 0.113 0.000 2.148 1348 K HA -0.279 4.041 4.320 0.000 0.000 0.213 1348 K C 1.958 178.559 176.600 0.002 0.000 1.050 1348 K CA 2.273 58.541 56.287 -0.031 0.000 0.932 1348 K CB -0.794 31.772 32.500 0.109 0.000 0.717 1348 K HN 0.293 nan 8.250 nan 0.000 0.462 1349 V N 1.049 121.036 119.914 0.121 0.000 2.216 1349 V HA -0.263 3.857 4.120 0.000 0.000 0.243 1349 V C 2.315 178.487 176.094 0.130 0.000 1.044 1349 V CA 1.737 64.167 62.300 0.217 0.000 0.995 1349 V CB -0.508 31.443 31.823 0.213 0.000 0.633 1349 V HN 0.318 nan 8.190 nan 0.000 0.446 1350 R N 0.192 120.704 120.500 0.020 0.000 2.094 1350 R HA -0.276 4.064 4.340 0.000 0.000 0.239 1350 R C 2.350 178.502 176.300 -0.248 0.000 1.137 1350 R CA 1.995 57.938 56.100 -0.262 0.000 0.943 1350 R CB -0.616 29.440 30.300 -0.407 0.000 0.850 1350 R HN 0.367 nan 8.270 nan 0.000 0.433 1351 K N 0.690 120.935 120.400 -0.258 0.000 2.049 1351 K HA -0.291 4.029 4.320 0.000 0.000 0.219 1351 K C 1.844 178.333 176.600 -0.185 0.000 1.056 1351 K CA 2.050 58.144 56.287 -0.322 0.000 0.946 1351 K CB -1.027 31.072 32.500 -0.668 0.000 0.723 1351 K HN 0.199 nan 8.250 nan 0.000 0.453 1352 Y N 1.463 121.613 120.300 -0.251 0.000 1.974 1352 Y HA -0.336 4.214 4.550 0.000 0.000 0.255 1352 Y C 2.481 178.178 175.900 -0.338 0.000 1.125 1352 Y CA 3.662 61.597 58.100 -0.275 0.000 1.085 1352 Y CB -1.349 36.922 38.460 -0.316 0.000 0.957 1352 Y HN 0.460 nan 8.280 nan 0.000 0.484 1353 T N -1.126 113.244 114.554 -0.306 0.000 2.848 1353 T HA -0.267 4.083 4.350 0.000 0.000 0.269 1353 T C 1.840 176.319 174.700 -0.368 0.000 1.081 1353 T CA 2.027 63.893 62.100 -0.389 0.000 1.125 1353 T CB -1.067 67.638 68.868 -0.272 0.000 0.848 1353 T HN 0.512 nan 8.240 nan 0.000 0.503 1354 I N 0.940 121.306 120.570 -0.340 0.000 2.500 1354 I HA -0.010 4.160 4.170 0.000 0.000 0.252 1354 I C 2.036 178.059 176.117 -0.157 0.000 1.142 1354 I CA 1.067 62.224 61.300 -0.239 0.000 1.451 1354 I CB -0.198 37.679 38.000 -0.206 0.000 1.093 1354 I HN 0.170 nan 8.210 nan 0.000 0.430 1355 D N 0.299 120.563 120.400 -0.227 0.000 2.354 1355 D HA -0.001 4.639 4.640 0.000 0.000 0.209 1355 D C 1.507 177.647 176.300 -0.267 0.000 1.015 1355 D CA 0.585 54.470 54.000 -0.193 0.000 0.867 1355 D CB 0.140 40.833 40.800 -0.178 0.000 0.933 1355 D HN 0.347 nan 8.370 nan 0.000 0.520 1356 N N -0.069 118.382 118.700 -0.415 0.000 2.516 1356 N HA 0.018 4.758 4.740 0.000 0.000 0.197 1356 N C 0.771 176.122 175.510 -0.264 0.000 1.064 1356 N CA 0.290 53.088 53.050 -0.420 0.000 0.866 1356 N CB 0.874 38.903 38.487 -0.763 0.000 1.255 1356 N HN -0.093 nan 8.380 nan 0.000 0.447 1357 K N 1.699 121.955 120.400 -0.240 0.000 2.896 1357 K HA 0.187 4.507 4.320 0.000 0.000 0.210 1357 K C -0.578 176.047 176.600 0.041 0.000 1.116 1357 K CA -0.236 56.009 56.287 -0.070 0.000 1.050 1357 K CB 0.697 33.167 32.500 -0.051 0.000 0.812 1357 K HN -0.007 nan 8.250 nan 0.000 0.462 1358 Q N 0.420 120.214 119.800 -0.011 0.000 2.413 1358 Q HA -0.219 4.122 4.340 0.000 0.000 0.364 1358 Q C 0.898 176.975 176.000 0.127 0.000 1.359 1358 Q CA 0.189 56.023 55.803 0.052 0.000 1.097 1358 Q CB -1.704 27.081 28.738 0.077 0.000 1.286 1358 Q HN 0.308 nan 8.270 nan 0.000 0.358 1359 L N 0.029 121.211 121.223 -0.068 0.000 1.948 1359 L HA -0.025 4.315 4.340 0.000 0.000 0.212 1359 L C 0.285 177.244 176.870 0.148 0.000 1.074 1359 L CA 1.846 56.571 54.840 -0.191 0.000 0.753 1359 L CB 0.077 41.721 42.059 -0.690 0.000 0.888 1359 L HN 0.528 nan 8.230 nan 0.000 0.432 1360 Y N -0.802 119.504 120.300 0.009 0.000 2.429 1360 Y HA 0.515 5.065 4.550 0.000 0.000 0.342 1360 Y C 0.232 176.177 175.900 0.076 0.000 1.004 1360 Y CA -0.920 57.229 58.100 0.080 0.000 1.075 1360 Y CB 1.485 40.015 38.460 0.116 0.000 1.214 1360 Y HN 0.156 nan 8.280 nan 0.000 0.455 1361 T N -1.850 112.726 114.554 0.036 0.000 2.864 1361 T HA 0.222 4.572 4.350 0.000 0.000 0.289 1361 T C -0.520 173.791 174.700 -0.648 0.000 1.082 1361 T CA -1.198 60.644 62.100 -0.430 0.000 1.009 1361 T CB 1.611 70.361 68.868 -0.197 0.000 1.234 1361 T HN 0.537 nan 8.240 nan 0.000 0.526 1362 N N 0.937 119.136 118.700 -0.835 0.000 2.819 1362 N HA 0.427 5.167 4.740 0.000 0.000 0.284 1362 N C 0.389 175.826 175.510 -0.122 0.000 1.196 1362 N CA 1.050 53.865 53.050 -0.392 0.000 1.114 1362 N CB -0.846 37.493 38.487 -0.245 0.000 1.437 1362 N HN 1.128 nan 8.380 nan 0.000 0.518 1363 G N 2.314 111.086 108.800 -0.047 0.000 2.332 1363 G HA2 -0.022 3.938 3.960 0.000 0.000 0.265 1363 G HA3 -0.022 3.938 3.960 0.000 0.000 0.265 1363 G C -3.131 171.794 174.900 0.040 0.000 1.329 1363 G CA -0.943 44.164 45.100 0.010 0.000 0.949 1363 G HN 0.273 nan 8.290 nan 0.000 0.476 1364 P HA 0.361 nan 4.420 nan 0.000 0.267 1364 P C -0.121 177.241 177.300 0.104 0.000 1.201 1364 P CA 0.306 63.449 63.100 0.070 0.000 0.775 1364 P CB 0.997 32.722 31.700 0.043 0.000 0.854 1365 S N 1.129 116.927 115.700 0.164 0.000 2.617 1365 S HA 0.179 4.649 4.470 0.000 0.000 0.283 1365 S C 1.204 175.918 174.600 0.191 0.000 1.189 1365 S CA -0.658 57.699 58.200 0.262 0.000 1.036 1365 S CB 0.517 64.009 63.200 0.487 0.000 1.014 1365 S HN 0.410 nan 8.310 nan 0.000 0.522 1366 K N 2.278 122.809 120.400 0.219 0.000 2.097 1366 K HA -0.048 4.272 4.320 0.000 0.000 0.205 1366 K C -0.459 176.060 176.600 -0.134 0.000 1.050 1366 K CA 1.204 57.490 56.287 -0.002 0.000 0.938 1366 K CB -0.090 32.362 32.500 -0.080 0.000 0.718 1366 K HN 0.660 nan 8.250 nan 0.000 0.442 1367 Y N 0.083 120.456 120.300 0.122 0.000 2.403 1367 Y HA 0.156 4.706 4.550 0.000 0.000 0.323 1367 Y C 1.238 177.135 175.900 -0.006 0.000 1.226 1367 Y CA -0.882 57.278 58.100 0.100 0.000 1.235 1367 Y CB 1.289 39.873 38.460 0.207 0.000 1.248 1367 Y HN -0.027 nan 8.280 nan 0.000 0.489 1368 E N 0.339 120.566 120.200 0.046 0.000 2.132 1368 E HA 0.050 4.400 4.350 0.000 0.000 0.193 1368 E C 0.273 176.643 176.600 -0.383 0.000 0.951 1368 E CA 0.958 57.264 56.400 -0.157 0.000 0.843 1368 E CB 0.161 29.814 29.700 -0.078 0.000 0.807 1368 E HN 0.737 nan 8.360 nan 0.000 0.467 1369 T N -2.822 111.651 114.554 -0.134 0.000 2.910 1369 T HA 0.832 5.182 4.350 0.000 0.000 0.287 1369 T C 0.182 175.028 174.700 0.244 0.000 1.050 1369 T CA -0.493 61.571 62.100 -0.060 0.000 1.011 1369 T CB 1.807 70.703 68.868 0.046 0.000 1.195 1369 T HN 0.269 nan 8.240 nan 0.000 0.540 1370 G N 0.167 109.190 108.800 0.371 0.000 2.384 1370 G HA2 0.518 4.478 3.960 0.000 0.000 0.300 1370 G HA3 0.518 4.478 3.960 0.000 0.000 0.300 1370 G C -1.920 173.027 174.900 0.078 0.000 1.582 1370 G CA -0.562 44.711 45.100 0.288 0.000 0.875 1370 G HN 1.660 nan 8.290 nan 0.000 0.628 1371 Y N -0.513 119.528 120.300 -0.430 0.000 2.565 1371 Y HA 0.778 5.328 4.550 0.000 0.000 0.330 1371 Y C -1.412 174.108 175.900 -0.633 0.000 1.150 1371 Y CA -1.791 55.988 58.100 -0.534 0.000 1.055 1371 Y CB 1.015 39.369 38.460 -0.175 0.000 1.337 1371 Y HN 0.811 nan 8.280 nan 0.000 0.457 1372 I N 3.507 123.932 120.570 -0.242 0.000 2.437 1372 I HA 0.532 4.702 4.170 0.000 0.000 0.298 1372 I C -1.001 175.314 176.117 0.331 0.000 0.984 1372 I CA -0.928 60.380 61.300 0.014 0.000 1.214 1372 I CB 1.330 39.490 38.000 0.267 0.000 1.365 1372 I HN 0.829 nan 8.210 nan 0.000 0.469 1373 K N 6.840 127.370 120.400 0.216 0.000 2.376 1373 K HA 0.427 4.747 4.320 0.000 0.000 0.257 1373 K C -1.866 174.728 176.600 -0.010 0.000 0.939 1373 K CA -0.535 55.901 56.287 0.248 0.000 0.809 1373 K CB 1.151 33.812 32.500 0.268 0.000 1.121 1373 K HN 0.390 nan 8.250 nan 0.000 0.425 1374 F N 4.569 124.384 119.950 -0.226 0.000 2.421 1374 F HA 0.444 4.971 4.527 0.000 0.000 0.337 1374 F C 0.314 175.830 175.800 -0.473 0.000 1.105 1374 F CA -0.763 56.982 58.000 -0.425 0.000 1.049 1374 F CB 1.197 39.737 39.000 -0.767 0.000 1.139 1374 F HN 0.277 nan 8.300 nan 0.000 0.479 1375 I N 5.168 125.639 120.570 -0.166 0.000 2.555 1375 I HA 0.261 4.431 4.170 0.000 0.000 0.275 1375 I C -2.581 173.474 176.117 -0.103 0.000 1.082 1375 I CA -1.934 59.283 61.300 -0.138 0.000 1.167 1375 I CB 1.122 39.070 38.000 -0.086 0.000 1.312 1375 I HN 0.261 nan 8.210 nan 0.000 0.493 1376 P HA 0.024 nan 4.420 nan 0.000 0.271 1376 P C 0.802 178.088 177.300 -0.023 0.000 1.226 1376 P CA -0.372 62.704 63.100 -0.041 0.000 0.765 1376 P CB 0.729 32.420 31.700 -0.015 0.000 0.835 1377 K N 4.101 124.493 120.400 -0.012 0.000 2.293 1377 K HA -0.219 4.101 4.320 0.000 0.000 0.204 1377 K C 0.385 176.984 176.600 -0.001 0.000 1.045 1377 K CA 2.473 58.754 56.287 -0.009 0.000 0.933 1377 K CB -0.224 32.272 32.500 -0.006 0.000 0.736 1377 K HN 0.593 nan 8.250 nan 0.000 0.463 1378 N N -1.508 117.197 118.700 0.008 0.000 2.075 1378 N HA 0.048 4.788 4.740 0.000 0.000 0.226 1378 N C 0.176 175.699 175.510 0.022 0.000 1.343 1378 N CA -0.481 52.577 53.050 0.014 0.000 0.881 1378 N CB 0.220 38.716 38.487 0.016 0.000 1.100 1378 N HN -0.137 nan 8.380 nan 0.000 0.495 1379 K N 0.984 121.402 120.400 0.029 0.000 2.419 1379 K HA 0.380 4.700 4.320 0.000 0.000 0.246 1379 K C -0.286 176.339 176.600 0.040 0.000 1.037 1379 K CA -0.594 55.722 56.287 0.049 0.000 0.982 1379 K CB 0.649 33.199 32.500 0.083 0.000 1.283 1379 K HN 0.173 nan 8.250 nan 0.000 0.500 1380 E N -0.096 120.146 120.200 0.071 0.000 2.391 1380 E HA 0.154 4.504 4.350 0.000 0.000 0.255 1380 E C -0.555 176.065 176.600 0.033 0.000 1.187 1380 E CA -0.351 56.090 56.400 0.068 0.000 0.941 1380 E CB 0.615 30.378 29.700 0.104 0.000 1.010 1380 E HN 0.611 nan 8.360 nan 0.000 0.458 1381 S N 0.764 116.473 115.700 0.014 0.000 2.616 1381 S HA 0.660 5.130 4.470 0.000 0.000 0.277 1381 S C -0.551 174.080 174.600 0.052 0.000 1.234 1381 S CA -0.839 57.314 58.200 -0.078 0.000 1.028 1381 S CB 0.412 63.598 63.200 -0.023 0.000 0.988 1381 S HN 0.471 nan 8.310 nan 0.000 0.522 1382 F N -1.823 118.191 119.950 0.106 0.000 2.686 1382 F HA 0.884 5.411 4.527 0.000 0.000 0.311 1382 F C -1.396 174.464 175.800 0.101 0.000 1.128 1382 F CA -1.643 56.380 58.000 0.038 0.000 0.946 1382 F CB 0.691 39.625 39.000 -0.111 0.000 1.336 1382 F HN 0.853 nan 8.300 nan 0.000 0.457 1383 W N -0.023 121.430 121.300 0.254 0.000 3.038 1383 W HA 0.795 5.455 4.660 0.000 0.000 0.347 1383 W C -2.660 174.004 176.519 0.242 0.000 1.219 1383 W CA -2.197 55.219 57.345 0.120 0.000 1.142 1383 W CB 1.091 30.567 29.460 0.025 0.000 1.484 1383 W HN 0.653 nan 8.180 nan 0.000 0.586 1384 F N 1.303 121.555 119.950 0.503 0.000 2.556 1384 F HA 0.153 4.680 4.527 0.000 0.000 0.314 1384 F C 0.277 176.381 175.800 0.507 0.000 1.106 1384 F CA -1.066 57.108 58.000 0.289 0.000 0.911 1384 F CB 2.191 41.367 39.000 0.293 0.000 1.190 1384 F HN 0.108 nan 8.300 nan 0.000 0.448 1385 D N 3.143 123.916 120.400 0.622 0.000 2.348 1385 D HA 0.087 4.727 4.640 0.000 0.000 0.253 1385 D C 0.632 177.233 176.300 0.501 0.000 1.161 1385 D CA 0.087 54.388 54.000 0.501 0.000 0.876 1385 D CB 0.753 41.651 40.800 0.162 0.000 1.160 1385 D HN 0.533 nan 8.370 nan 0.000 0.459 1386 F N 2.648 122.781 119.950 0.306 0.000 2.722 1386 F HA -0.048 4.479 4.527 0.000 0.000 0.298 1386 F C 0.251 175.661 175.800 -0.650 0.000 1.175 1386 F CA 0.150 58.111 58.000 -0.064 0.000 1.462 1386 F CB 0.165 39.073 39.000 -0.152 0.000 1.111 1386 F HN 0.183 nan 8.300 nan 0.000 0.592 1387 F N -0.087 119.913 119.950 0.083 0.000 2.569 1387 F HA 0.374 4.901 4.527 0.000 0.000 0.312 1387 F C -2.301 173.370 175.800 -0.215 0.000 1.109 1387 F CA -3.159 54.745 58.000 -0.160 0.000 0.919 1387 F CB 1.177 40.182 39.000 0.008 0.000 1.211 1387 F HN -0.350 nan 8.300 nan 0.000 0.446 1388 P HA 0.144 nan 4.420 nan 0.000 0.275 1388 P C -0.550 176.932 177.300 0.303 0.000 1.266 1388 P CA -0.308 62.671 63.100 -0.201 0.000 0.793 1388 P CB 1.038 31.939 31.700 -1.330 0.000 1.074 1389 E N 0.381 120.728 120.200 0.245 0.000 2.428 1389 E HA -0.024 4.326 4.350 0.000 0.000 0.257 1389 E C -1.562 175.159 176.600 0.201 0.000 1.197 1389 E CA -1.128 55.316 56.400 0.073 0.000 0.974 1389 E CB -0.592 29.148 29.700 0.067 0.000 0.976 1389 E HN 0.357 nan 8.360 nan 0.000 0.463 1390 P HA -0.155 nan 4.420 nan 0.000 0.216 1390 P C -0.622 176.798 177.300 0.199 0.000 1.150 1390 P CA 1.465 64.654 63.100 0.149 0.000 0.837 1390 P CB 0.285 32.026 31.700 0.069 0.000 0.786 1391 E N -0.871 119.434 120.200 0.175 0.000 2.279 1391 E HA 0.384 4.734 4.350 0.000 0.000 0.252 1391 E C -0.699 175.982 176.600 0.135 0.000 0.894 1391 E CA -0.645 55.808 56.400 0.088 0.000 0.785 1391 E CB 0.960 30.675 29.700 0.026 0.000 1.237 1391 E HN 0.093 nan 8.360 nan 0.000 0.418 1392 F N -0.500 119.469 119.950 0.031 0.000 2.790 1392 F HA 0.776 5.303 4.527 0.000 0.000 0.337 1392 F C -0.588 175.239 175.800 0.045 0.000 1.163 1392 F CA -0.987 57.037 58.000 0.041 0.000 0.997 1392 F CB 1.390 40.420 39.000 0.049 0.000 1.437 1392 F HN 0.092 nan 8.300 nan 0.000 0.512 1393 T N -2.056 112.582 114.554 0.141 0.000 2.916 1393 T HA 0.305 4.655 4.350 0.000 0.000 0.298 1393 T C 0.107 174.990 174.700 0.305 0.000 1.031 1393 T CA -0.627 61.523 62.100 0.082 0.000 0.993 1393 T CB 1.910 70.847 68.868 0.117 0.000 1.045 1393 T HN 0.844 nan 8.240 nan 0.000 0.454 1394 Q N 1.527 121.487 119.800 0.266 0.000 2.028 1394 Q HA -0.267 4.073 4.340 0.000 0.000 0.213 1394 Q C 2.557 178.544 176.000 -0.022 0.000 1.017 1394 Q CA 2.760 58.697 55.803 0.223 0.000 0.875 1394 Q CB -0.619 28.240 28.738 0.201 0.000 0.962 1394 Q HN 1.002 nan 8.270 nan 0.000 0.413 1395 S N 1.168 116.781 115.700 -0.144 0.000 2.401 1395 S HA -0.334 4.136 4.470 0.000 0.000 0.236 1395 S C 1.854 176.275 174.600 -0.298 0.000 1.058 1395 S CA 1.768 59.698 58.200 -0.449 0.000 1.151 1395 S CB -0.650 62.552 63.200 0.003 0.000 1.049 1395 S HN 0.290 nan 8.310 nan 0.000 0.432 1396 K N 0.801 121.162 120.400 -0.066 0.000 2.015 1396 K HA -0.256 4.064 4.320 0.000 0.000 0.216 1396 K C 2.031 178.534 176.600 -0.162 0.000 1.052 1396 K CA 2.314 58.568 56.287 -0.056 0.000 0.937 1396 K CB -1.072 31.478 32.500 0.084 0.000 0.719 1396 K HN 0.588 nan 8.250 nan 0.000 0.446 1397 Y N 1.802 121.987 120.300 -0.191 0.000 2.097 1397 Y HA -0.188 4.362 4.550 0.000 0.000 0.282 1397 Y C 2.254 177.853 175.900 -0.501 0.000 1.152 1397 Y CA 2.001 59.928 58.100 -0.289 0.000 1.136 1397 Y CB -0.583 37.720 38.460 -0.261 0.000 0.975 1397 Y HN 0.073 nan 8.280 nan 0.000 0.498 1398 L N -0.127 120.728 121.223 -0.613 0.000 2.270 1398 L HA -0.343 3.997 4.340 0.000 0.000 0.217 1398 L C 2.420 178.550 176.870 -1.233 0.000 1.107 1398 L CA 1.590 55.897 54.840 -0.888 0.000 0.772 1398 L CB -0.719 40.976 42.059 -0.606 0.000 0.902 1398 L HN 0.408 nan 8.230 nan 0.000 0.439 1399 M N 0.053 118.877 119.600 -1.292 0.000 2.331 1399 M HA -0.228 4.252 4.480 0.000 0.000 0.260 1399 M C 2.192 178.078 176.300 -0.690 0.000 1.072 1399 M CA 1.647 56.322 55.300 -1.042 0.000 1.065 1399 M CB -0.680 31.566 32.600 -0.590 0.000 1.392 1399 M HN 0.406 nan 8.290 nan 0.000 0.427 1400 I N -2.759 117.258 120.570 -0.920 0.000 2.657 1400 I HA -0.267 3.903 4.170 0.000 0.000 0.261 1400 I C 1.353 177.017 176.117 -0.755 0.000 1.212 1400 I CA 1.566 62.292 61.300 -0.957 0.000 1.453 1400 I CB -0.890 36.255 38.000 -1.425 0.000 1.092 1400 I HN 0.283 nan 8.210 nan 0.000 0.452 1401 Y N 1.062 121.047 120.300 -0.525 0.000 2.482 1401 Y HA 0.102 4.652 4.550 0.000 0.000 0.270 1401 Y C 2.560 178.385 175.900 -0.125 0.000 1.152 1401 Y CA -0.308 57.620 58.100 -0.287 0.000 1.292 1401 Y CB 0.077 38.432 38.460 -0.175 0.000 1.070 1401 Y HN 0.117 nan 8.280 nan 0.000 0.528 1402 K N 1.467 121.893 120.400 0.043 0.000 2.020 1402 K HA -0.251 4.069 4.320 0.000 0.000 0.212 1402 K C 1.512 178.127 176.600 0.025 0.000 1.050 1402 K CA 2.284 58.642 56.287 0.120 0.000 0.929 1402 K CB -0.289 32.296 32.500 0.142 0.000 0.714 1402 K HN 0.368 nan 8.250 nan 0.000 0.443 1403 D N 0.438 120.814 120.400 -0.041 0.000 2.362 1403 D HA -0.263 4.377 4.640 0.000 0.000 0.215 1403 D C 0.268 176.546 176.300 -0.038 0.000 0.978 1403 D CA 1.273 55.240 54.000 -0.055 0.000 0.921 1403 D CB -0.995 39.737 40.800 -0.114 0.000 0.895 1403 D HN 0.441 nan 8.370 nan 0.000 0.494 1404 N N -0.232 118.453 118.700 -0.025 0.000 2.725 1404 N HA -0.269 4.471 4.740 0.000 0.000 0.251 1404 N C -0.938 174.561 175.510 -0.018 0.000 1.031 1404 N CA 0.919 53.950 53.050 -0.032 0.000 0.720 1404 N CB -1.038 37.404 38.487 -0.076 0.000 0.930 1404 N HN 0.440 nan 8.380 nan 0.000 0.543 1405 E N -0.089 120.089 120.200 -0.037 0.000 2.414 1405 E HA 0.247 4.597 4.350 0.000 0.000 0.263 1405 E C -0.455 176.164 176.600 0.031 0.000 1.000 1405 E CA 0.505 56.881 56.400 -0.040 0.000 0.914 1405 E CB 0.553 30.143 29.700 -0.183 0.000 0.948 1405 E HN 0.289 nan 8.360 nan 0.000 0.444 1406 T N 4.196 118.793 114.554 0.072 0.000 2.906 1406 T HA 0.698 5.048 4.350 0.000 0.000 0.295 1406 T C -1.195 173.578 174.700 0.122 0.000 1.061 1406 T CA -0.758 61.400 62.100 0.097 0.000 1.000 1406 T CB 0.750 69.677 68.868 0.098 0.000 1.103 1406 T HN 0.458 nan 8.240 nan 0.000 0.486 1407 L N -0.731 120.564 121.223 0.119 0.000 2.582 1407 L HA 0.749 5.089 4.340 0.000 0.000 0.257 1407 L C -1.148 175.771 176.870 0.081 0.000 0.974 1407 L CA -1.054 53.854 54.840 0.114 0.000 0.851 1407 L CB 0.956 43.108 42.059 0.156 0.000 1.424 1407 L HN 0.469 nan 8.230 nan 0.000 0.412 1408 D N 1.292 121.729 120.400 0.060 0.000 2.425 1408 D HA 0.161 4.801 4.640 0.000 0.000 0.247 1408 D C 1.012 177.331 176.300 0.031 0.000 1.147 1408 D CA 0.434 54.457 54.000 0.038 0.000 0.879 1408 D CB 0.970 41.787 40.800 0.028 0.000 1.179 1408 D HN 0.764 nan 8.370 nan 0.000 0.456 1409 N N 4.183 122.894 118.700 0.018 0.000 2.083 1409 N HA -0.218 4.522 4.740 0.000 0.000 0.190 1409 N C 1.455 176.959 175.510 -0.011 0.000 1.047 1409 N CA 0.698 53.750 53.050 0.003 0.000 0.845 1409 N CB -0.459 38.022 38.487 -0.010 0.000 1.025 1409 N HN 0.295 nan 8.380 nan 0.000 0.428 1410 K N 0.917 121.310 120.400 -0.010 0.000 2.227 1410 K HA -0.184 4.136 4.320 0.000 0.000 0.208 1410 K C 1.736 178.326 176.600 -0.018 0.000 1.045 1410 K CA 2.508 58.786 56.287 -0.015 0.000 0.931 1410 K CB -0.763 31.732 32.500 -0.008 0.000 0.721 1410 K HN 0.659 nan 8.250 nan 0.000 0.469 1411 T N -4.068 110.479 114.554 -0.012 0.000 2.985 1411 T HA 0.289 4.639 4.350 0.000 0.000 0.254 1411 T C 0.530 175.217 174.700 -0.021 0.000 1.021 1411 T CA -0.382 61.709 62.100 -0.015 0.000 0.957 1411 T CB 0.196 69.061 68.868 -0.005 0.000 1.047 1411 T HN -0.031 nan 8.240 nan 0.000 0.511 1412 S N 1.759 117.448 115.700 -0.019 0.000 2.632 1412 S HA 0.545 5.015 4.470 0.000 0.000 0.271 1412 S C -0.354 174.207 174.600 -0.066 0.000 1.260 1412 S CA -0.725 57.458 58.200 -0.029 0.000 1.010 1412 S CB 1.242 64.447 63.200 0.009 0.000 0.965 1412 S HN 0.508 nan 8.310 nan 0.000 0.534 1413 Q N 0.556 120.300 119.800 -0.094 0.000 2.451 1413 Q HA 0.641 4.981 4.340 0.000 0.000 0.281 1413 Q C -1.200 174.678 176.000 -0.203 0.000 1.099 1413 Q CA -0.607 55.116 55.803 -0.134 0.000 0.806 1413 Q CB 2.143 30.818 28.738 -0.105 0.000 1.419 1413 Q HN 0.547 nan 8.270 nan 0.000 0.427 1414 I N 0.553 120.971 120.570 -0.254 0.000 2.689 1414 I HA 0.459 4.629 4.170 0.000 0.000 0.299 1414 I C -0.599 175.380 176.117 -0.231 0.000 1.059 1414 I CA -0.674 60.417 61.300 -0.348 0.000 1.055 1414 I CB 2.237 39.955 38.000 -0.469 0.000 1.243 1414 I HN 0.499 nan 8.210 nan 0.000 0.425 1415 E N 3.593 123.701 120.200 -0.154 0.000 2.367 1415 E HA 0.718 5.068 4.350 0.000 0.000 0.273 1415 E C -1.622 174.966 176.600 -0.019 0.000 0.903 1415 E CA -0.839 55.529 56.400 -0.053 0.000 0.764 1415 E CB 3.512 33.323 29.700 0.186 0.000 1.252 1415 E HN 0.193 nan 8.360 nan 0.000 0.446 1416 V N 2.111 121.925 119.914 -0.167 0.000 2.760 1416 V HA 0.398 4.518 4.120 0.000 0.000 0.309 1416 V C -1.658 174.185 176.094 -0.418 0.000 1.077 1416 V CA -0.854 61.355 62.300 -0.151 0.000 0.910 1416 V CB 1.314 33.117 31.823 -0.034 0.000 1.008 1416 V HN 0.570 nan 8.190 nan 0.000 0.424 1417 Y N 4.578 124.549 120.300 -0.549 0.000 2.338 1417 Y HA 0.770 5.320 4.550 0.000 0.000 0.333 1417 Y C -0.226 175.422 175.900 -0.421 0.000 0.968 1417 Y CA -0.783 56.995 58.100 -0.536 0.000 1.123 1417 Y CB 1.697 39.659 38.460 -0.830 0.000 1.165 1417 Y HN 0.404 nan 8.280 nan 0.000 0.452 1418 L N 2.404 123.603 121.223 -0.040 0.000 2.333 1418 L HA 0.841 5.181 4.340 0.000 0.000 0.263 1418 L C -0.409 176.572 176.870 0.185 0.000 1.014 1418 L CA -1.159 53.750 54.840 0.116 0.000 0.820 1418 L CB 2.707 44.860 42.059 0.157 0.000 1.352 1418 L HN 0.614 nan 8.230 nan 0.000 0.421 1419 T N -3.943 110.755 114.554 0.240 0.000 2.847 1419 T HA 0.246 4.596 4.350 0.000 0.000 0.291 1419 T C 0.482 175.254 174.700 0.120 0.000 0.998 1419 T CA -0.567 61.620 62.100 0.145 0.000 0.967 1419 T CB 1.458 70.377 68.868 0.084 0.000 0.954 1419 T HN 0.559 nan 8.240 nan 0.000 0.441 1420 T N 1.569 116.138 114.554 0.025 0.000 2.962 1420 T HA -0.005 4.345 4.350 0.000 0.000 0.270 1420 T C 1.191 175.840 174.700 -0.085 0.000 1.088 1420 T CA 0.620 62.646 62.100 -0.123 0.000 1.127 1420 T CB -0.354 68.435 68.868 -0.131 0.000 0.883 1420 T HN 0.751 nan 8.240 nan 0.000 0.493 1421 K N 0.000 120.381 120.400 -0.032 0.000 2.780 1421 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1421 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 1421 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 1421 K HN 0.000 nan 8.250 nan 0.000 0.543