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 1wnz_1_A DATA FIRST_RESID 202 DATA SEQUENCE DPSVYVRFPL KEPKKLGLEK ASLLIWTTTP WTLPGNVAAA VHPEYTYAAF DATA SEQUENCE QVGDEALILE EGLGRKLLGE GTPVLKTFPG KALEGLPYTP PYPQALEKGY DATA SEQUENCE FVVLADYVSQ EDGTGIVHQA PAFGAEDLET ARVYGLPLLK TVDEEGKLLV DATA SEQUENCE EPFKGLYFRE ANRAILRDLR GRGLLFKEES 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 202 D HA 0.000 nan 4.640 nan 0.000 0.175 202 D C 0.000 176.314 176.300 0.023 0.000 2.045 202 D CA 0.000 54.017 54.000 0.028 0.000 0.868 202 D CB 0.000 40.823 40.800 0.038 0.000 0.688 203 P HA 0.461 nan 4.420 nan 0.000 0.278 203 P C -0.654 176.657 177.300 0.018 0.000 1.266 203 P CA -0.637 62.489 63.100 0.044 0.000 0.807 203 P CB 0.551 32.288 31.700 0.060 0.000 1.094 204 S N -0.335 115.393 115.700 0.047 0.000 2.600 204 S HA 0.484 4.954 4.470 -0.001 0.000 0.265 204 S C 0.066 174.639 174.600 -0.046 0.000 1.325 204 S CA -0.633 57.526 58.200 -0.068 0.000 1.002 204 S CB 0.384 63.646 63.200 0.102 0.000 0.921 204 S HN 0.469 nan 8.310 nan 0.000 0.554 205 V N -1.481 118.289 119.914 -0.240 0.000 2.841 205 V HA 0.628 4.747 4.120 -0.001 0.000 0.310 205 V C -1.766 174.245 176.094 -0.139 0.000 1.090 205 V CA -1.210 61.042 62.300 -0.080 0.000 0.930 205 V CB 0.767 32.557 31.823 -0.055 0.000 1.014 205 V HN 0.872 nan 8.190 nan 0.000 0.425 206 Y N 2.207 122.632 120.300 0.208 0.000 2.335 206 Y HA 0.758 5.308 4.550 -0.001 0.000 0.339 206 Y C 0.184 176.170 175.900 0.143 0.000 0.987 206 Y CA -0.550 57.693 58.100 0.238 0.000 1.140 206 Y CB 2.048 40.734 38.460 0.377 0.000 1.173 206 Y HN 0.597 nan 8.280 nan 0.000 0.486 207 V N 4.701 124.681 119.914 0.111 0.000 2.604 207 V HA 0.504 4.624 4.120 -0.001 0.000 0.305 207 V C -0.311 175.770 176.094 -0.022 0.000 1.043 207 V CA -1.421 60.902 62.300 0.038 0.000 0.888 207 V CB 1.916 33.698 31.823 -0.068 0.000 0.995 207 V HN 0.685 nan 8.190 nan 0.000 0.429 208 R N 3.255 123.805 120.500 0.083 0.000 2.357 208 R HA 0.488 4.827 4.340 -0.001 0.000 0.296 208 R C -1.344 175.106 176.300 0.250 0.000 1.052 208 R CA -0.332 55.821 56.100 0.088 0.000 0.988 208 R CB 0.765 31.137 30.300 0.119 0.000 1.025 208 R HN 0.445 nan 8.270 nan 0.000 0.469 209 F N 3.404 123.303 119.950 -0.086 0.000 2.359 209 F HA 0.343 4.870 4.527 -0.001 0.000 0.369 209 F C -2.043 173.741 175.800 -0.027 0.000 1.084 209 F CA -3.552 54.370 58.000 -0.129 0.000 1.096 209 F CB 1.244 39.980 39.000 -0.439 0.000 1.335 209 F HN 0.224 nan 8.300 nan 0.000 0.457 210 P HA 0.043 nan 4.420 nan 0.000 0.264 210 P C -0.061 177.330 177.300 0.152 0.000 1.193 210 P CA 0.182 63.358 63.100 0.127 0.000 0.763 210 P CB 0.618 32.365 31.700 0.078 0.000 0.810 211 L N 4.181 125.483 121.223 0.130 0.000 2.416 211 L HA 0.069 4.409 4.340 -0.001 0.000 0.272 211 L C 1.769 178.692 176.870 0.088 0.000 1.161 211 L CA -0.173 54.745 54.840 0.131 0.000 0.845 211 L CB 0.428 42.544 42.059 0.094 0.000 1.119 211 L HN 0.388 nan 8.230 nan 0.000 0.464 212 K N 1.489 121.935 120.400 0.078 0.000 2.211 212 K HA -0.082 4.238 4.320 -0.001 0.000 0.203 212 K C 0.255 176.872 176.600 0.029 0.000 1.050 212 K CA 1.175 57.484 56.287 0.037 0.000 0.945 212 K CB 0.078 32.590 32.500 0.019 0.000 0.732 212 K HN 0.428 nan 8.250 nan 0.000 0.451 213 E N -0.036 120.184 120.200 0.032 0.000 3.374 213 E HA 0.123 4.473 4.350 -0.001 0.000 0.223 213 E C -2.102 174.514 176.600 0.026 0.000 1.210 213 E CA -1.725 54.688 56.400 0.022 0.000 0.987 213 E CB 1.165 30.872 29.700 0.012 0.000 1.322 213 E HN -0.098 nan 8.360 nan 0.000 0.404 214 P HA -0.124 nan 4.420 nan 0.000 0.231 214 P C 0.483 177.802 177.300 0.031 0.000 1.158 214 P CA 0.702 63.824 63.100 0.037 0.000 0.763 214 P CB 0.522 32.248 31.700 0.044 0.000 0.805 215 K N 0.480 120.894 120.400 0.024 0.000 2.098 215 K HA 0.038 4.358 4.320 -0.001 0.000 0.203 215 K C 1.982 178.592 176.600 0.017 0.000 1.051 215 K CA 0.834 57.133 56.287 0.020 0.000 0.957 215 K CB -0.121 32.389 32.500 0.016 0.000 0.738 215 K HN 0.040 nan 8.250 nan 0.000 0.447 216 K N 0.524 120.931 120.400 0.011 0.000 2.585 216 K HA -0.037 4.283 4.320 -0.001 0.000 0.194 216 K C 0.991 177.593 176.600 0.004 0.000 1.037 216 K CA 0.703 56.992 56.287 0.004 0.000 0.964 216 K CB 0.136 32.633 32.500 -0.004 0.000 0.787 216 K HN 0.151 nan 8.250 nan 0.000 0.488 217 L N -1.044 120.188 121.223 0.015 0.000 3.086 217 L HA 0.163 4.503 4.340 -0.001 0.000 0.274 217 L C 0.577 177.478 176.870 0.052 0.000 1.184 217 L CA -0.113 54.742 54.840 0.026 0.000 1.002 217 L CB 0.897 42.964 42.059 0.013 0.000 1.383 217 L HN 0.294 nan 8.230 nan 0.000 0.582 218 G N 1.785 110.609 108.800 0.041 0.000 2.273 218 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.280 218 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.280 218 G C -0.209 174.720 174.900 0.050 0.000 1.047 218 G CA 0.415 45.540 45.100 0.042 0.000 0.869 218 G HN 0.266 nan 8.290 nan 0.000 0.502 219 L N -1.368 119.887 121.223 0.053 0.000 2.354 219 L HA 0.768 5.108 4.340 -0.001 0.000 0.264 219 L C 0.040 176.940 176.870 0.050 0.000 1.008 219 L CA -1.051 53.824 54.840 0.059 0.000 0.819 219 L CB 2.294 44.401 42.059 0.080 0.000 1.339 219 L HN 0.176 nan 8.230 nan 0.000 0.420 220 E N 1.137 121.366 120.200 0.048 0.000 2.183 220 E HA 0.321 4.670 4.350 -0.001 0.000 0.271 220 E C -1.024 175.606 176.600 0.050 0.000 0.919 220 E CA -0.667 55.759 56.400 0.044 0.000 0.781 220 E CB 1.209 30.931 29.700 0.037 0.000 1.140 220 E HN 0.358 nan 8.360 nan 0.000 0.402 221 K N 0.667 121.096 120.400 0.048 0.000 3.278 221 K HA -0.229 4.090 4.320 -0.001 0.000 0.270 221 K C -0.993 175.645 176.600 0.063 0.000 0.955 221 K CA 0.416 56.735 56.287 0.053 0.000 0.723 221 K CB -1.498 31.033 32.500 0.053 0.000 1.382 221 K HN 0.425 nan 8.250 nan 0.000 0.461 222 A N 1.037 123.896 122.820 0.066 0.000 2.310 222 A HA 0.628 4.947 4.320 -0.001 0.000 0.299 222 A C 0.035 177.667 177.584 0.080 0.000 1.147 222 A CA -0.240 51.843 52.037 0.076 0.000 0.818 222 A CB 1.112 20.160 19.000 0.080 0.000 1.096 222 A HN 0.212 nan 8.150 nan 0.000 0.495 223 S N 0.882 116.629 115.700 0.078 0.000 2.541 223 S HA 0.543 5.013 4.470 -0.001 0.000 0.280 223 S C -0.546 174.091 174.600 0.061 0.000 1.112 223 S CA -0.524 57.724 58.200 0.079 0.000 0.925 223 S CB 1.186 64.429 63.200 0.072 0.000 1.067 223 S HN 0.610 nan 8.310 nan 0.000 0.479 224 L N 2.447 123.704 121.223 0.056 0.000 2.397 224 L HA 0.416 4.755 4.340 -0.001 0.000 0.271 224 L C -0.464 176.368 176.870 -0.064 0.000 1.148 224 L CA -0.326 54.516 54.840 0.004 0.000 0.825 224 L CB 0.316 42.348 42.059 -0.045 0.000 1.117 224 L HN 0.378 nan 8.230 nan 0.000 0.456 225 L N 4.515 125.698 121.223 -0.067 0.000 2.305 225 L HA 0.477 4.816 4.340 -0.001 0.000 0.284 225 L C -0.376 176.434 176.870 -0.100 0.000 1.013 225 L CA -0.680 54.102 54.840 -0.096 0.000 0.819 225 L CB 1.738 43.737 42.059 -0.099 0.000 1.227 225 L HN 0.511 nan 8.230 nan 0.000 0.417 226 I N 1.132 121.564 120.570 -0.229 0.000 2.750 226 I HA 0.619 4.789 4.170 -0.001 0.000 0.308 226 I C -1.117 174.967 176.117 -0.054 0.000 1.016 226 I CA -0.588 60.588 61.300 -0.207 0.000 1.098 226 I CB 1.769 39.457 38.000 -0.519 0.000 1.279 226 I HN 0.562 nan 8.210 nan 0.000 0.454 227 W N 4.273 125.447 121.300 -0.210 0.000 2.656 227 W HA 0.778 5.437 4.660 -0.000 0.000 0.327 227 W C -1.183 175.195 176.519 -0.234 0.000 1.041 227 W CA -0.373 56.769 57.345 -0.338 0.000 1.229 227 W CB 1.835 31.028 29.460 -0.446 0.000 1.397 227 W HN 0.881 nan 8.180 nan 0.000 0.479 228 T N 2.724 116.597 114.554 -1.135 0.000 2.932 228 T HA 0.275 4.624 4.350 -0.001 0.000 0.318 228 T C 0.550 174.618 174.700 -1.052 0.000 1.265 228 T CA 0.075 61.577 62.100 -0.997 0.000 1.036 228 T CB 1.298 69.892 68.868 -0.456 0.000 1.209 228 T HN 0.483 nan 8.240 nan 0.000 0.484 229 T N -0.523 113.523 114.554 -0.846 0.000 3.086 229 T HA 0.212 4.562 4.350 -0.001 0.000 0.250 229 T C 0.744 175.262 174.700 -0.304 0.000 1.074 229 T CA 0.511 62.309 62.100 -0.504 0.000 0.988 229 T CB -0.338 68.326 68.868 -0.340 0.000 0.988 229 T HN 0.764 nan 8.240 nan 0.000 0.530 230 T N -0.046 114.276 114.554 -0.386 0.000 3.410 230 T HA 0.408 4.758 4.350 -0.001 0.000 0.328 230 T C -2.209 172.153 174.700 -0.564 0.000 1.567 230 T CA -1.412 60.420 62.100 -0.446 0.000 1.626 230 T CB 1.530 70.001 68.868 -0.663 0.000 0.939 230 T HN -0.088 nan 8.240 nan 0.000 0.656 231 P HA -0.078 nan 4.420 nan 0.000 0.225 231 P C 1.760 178.935 177.300 -0.208 0.000 1.148 231 P CA 0.629 63.588 63.100 -0.235 0.000 0.779 231 P CB -0.229 31.405 31.700 -0.110 0.000 0.780 232 W N 1.491 122.692 121.300 -0.165 0.000 2.538 232 W HA -0.051 4.608 4.660 -0.001 0.000 0.254 232 W C 0.742 177.135 176.519 -0.210 0.000 1.249 232 W CA 1.444 58.670 57.345 -0.199 0.000 1.253 232 W CB -2.297 27.089 29.460 -0.123 0.000 1.130 232 W HN 0.065 nan 8.180 nan 0.000 0.618 233 T N -1.338 112.749 114.554 -0.778 0.000 3.100 233 T HA 0.050 4.400 4.350 -0.001 0.000 0.253 233 T C 1.867 176.528 174.700 -0.065 0.000 1.118 233 T CA 0.305 61.973 62.100 -0.720 0.000 1.058 233 T CB -0.638 67.545 68.868 -1.140 0.000 0.953 233 T HN 0.167 nan 8.240 nan 0.000 0.515 234 L N 0.893 122.062 121.223 -0.090 0.000 2.127 234 L HA 0.024 4.364 4.340 -0.001 0.000 0.211 234 L C -0.499 176.550 176.870 0.297 0.000 1.089 234 L CA 1.167 56.009 54.840 0.002 0.000 0.757 234 L CB -1.349 40.746 42.059 0.060 0.000 0.899 234 L HN 0.232 nan 8.230 nan 0.000 0.434 235 P HA -0.121 nan 4.420 nan 0.000 0.222 235 P C 1.272 178.779 177.300 0.345 0.000 1.147 235 P CA 1.416 64.730 63.100 0.355 0.000 0.790 235 P CB -0.087 31.755 31.700 0.237 0.000 0.780 236 G N -1.302 107.720 108.800 0.370 0.000 3.088 236 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.212 236 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.212 236 G C 0.441 175.557 174.900 0.361 0.000 1.173 236 G CA -0.175 45.146 45.100 0.369 0.000 0.779 236 G HN 0.264 nan 8.290 nan 0.000 0.540 237 N N 0.190 119.155 118.700 0.442 0.000 2.407 237 N HA 0.177 4.917 4.740 -0.001 0.000 0.250 237 N C 1.160 176.875 175.510 0.341 0.000 1.236 237 N CA 0.762 54.108 53.050 0.493 0.000 0.879 237 N CB 1.270 40.068 38.487 0.519 0.000 1.088 237 N HN 0.071 nan 8.380 nan 0.000 0.450 238 V N -0.541 119.488 119.914 0.191 0.000 3.380 238 V HA 0.717 4.837 4.120 -0.001 0.000 0.277 238 V C 0.218 176.221 176.094 -0.152 0.000 1.590 238 V CA 0.465 62.696 62.300 -0.114 0.000 1.019 238 V CB -0.736 30.985 31.823 -0.170 0.000 0.828 238 V HN 0.732 nan 8.190 nan 0.000 0.427 239 A N -0.047 122.830 122.820 0.095 0.000 2.540 239 A HA 0.964 5.284 4.320 -0.001 0.000 0.291 239 A C -1.058 176.698 177.584 0.286 0.000 1.083 239 A CA -0.198 51.874 52.037 0.060 0.000 0.650 239 A CB 0.967 19.793 19.000 -0.290 0.000 1.292 239 A HN 1.735 nan 8.150 nan 0.000 0.435 240 A N -0.134 122.821 122.820 0.225 0.000 2.357 240 A HA 0.824 5.144 4.320 -0.001 0.000 0.295 240 A C -0.110 177.478 177.584 0.005 0.000 1.121 240 A CA 0.226 52.338 52.037 0.125 0.000 0.742 240 A CB 0.774 19.794 19.000 0.033 0.000 1.181 240 A HN 2.417 nan 8.150 nan 0.000 0.454 241 A N 1.909 124.714 122.820 -0.025 0.000 2.301 241 A HA 0.756 5.076 4.320 -0.001 0.000 0.312 241 A C 0.194 177.720 177.584 -0.097 0.000 1.182 241 A CA -0.053 51.936 52.037 -0.079 0.000 0.826 241 A CB 0.544 19.492 19.000 -0.086 0.000 1.134 241 A HN 2.116 nan 8.150 nan 0.000 0.501 242 V N 0.250 120.089 119.914 -0.125 0.000 3.001 242 V HA 0.607 4.727 4.120 -0.001 0.000 0.314 242 V C -0.273 175.785 176.094 -0.060 0.000 1.099 242 V CA -0.860 61.378 62.300 -0.103 0.000 0.989 242 V CB 1.256 32.818 31.823 -0.435 0.000 1.040 242 V HN 0.989 nan 8.190 nan 0.000 0.434 243 H N 4.275 123.324 119.070 -0.035 0.000 2.610 243 H HA 0.440 4.995 4.556 -0.001 0.000 0.336 243 H C -1.674 173.571 175.328 -0.138 0.000 1.087 243 H CA -1.216 54.652 56.048 -0.300 0.000 1.405 243 H CB 2.106 31.218 29.762 -1.084 0.000 1.460 243 H HN 0.564 nan 8.280 nan 0.000 0.538 244 P HA -0.153 nan 4.420 nan 0.000 0.222 244 P C 0.264 177.654 177.300 0.151 0.000 1.147 244 P CA 1.221 64.320 63.100 -0.002 0.000 0.790 244 P CB 0.551 32.206 31.700 -0.075 0.000 0.780 245 E N -1.354 119.028 120.200 0.304 0.000 2.307 245 E HA 0.009 4.358 4.350 -0.001 0.000 0.195 245 E C 0.563 177.309 176.600 0.243 0.000 0.975 245 E CA 0.141 56.685 56.400 0.240 0.000 0.878 245 E CB -0.371 29.458 29.700 0.215 0.000 0.845 245 E HN 0.298 nan 8.360 nan 0.000 0.488 246 Y N 1.994 122.402 120.300 0.180 0.000 2.459 246 Y HA 0.069 4.618 4.550 -0.001 0.000 0.349 246 Y C 1.027 176.931 175.900 0.006 0.000 1.266 246 Y CA -0.393 57.689 58.100 -0.031 0.000 1.483 246 Y CB -0.016 38.306 38.460 -0.229 0.000 1.362 246 Y HN -0.322 nan 8.280 nan 0.000 0.628 247 T N 2.476 117.058 114.554 0.047 0.000 2.744 247 T HA 0.386 4.736 4.350 -0.001 0.000 0.291 247 T C -0.901 173.713 174.700 -0.142 0.000 0.957 247 T CA -0.353 61.764 62.100 0.029 0.000 1.002 247 T CB -0.250 68.603 68.868 -0.024 0.000 0.919 247 T HN 0.272 nan 8.240 nan 0.000 0.468 248 Y N 1.292 121.683 120.300 0.151 0.000 2.453 248 Y HA 0.669 5.219 4.550 -0.001 0.000 0.326 248 Y C 0.425 176.226 175.900 -0.166 0.000 1.186 248 Y CA -0.828 57.374 58.100 0.170 0.000 1.200 248 Y CB 1.476 40.189 38.460 0.422 0.000 1.247 248 Y HN 0.739 nan 8.280 nan 0.000 0.482 249 A N 0.860 123.658 122.820 -0.038 0.000 2.539 249 A HA 0.871 5.191 4.320 -0.001 0.000 0.296 249 A C -1.575 175.837 177.584 -0.287 0.000 1.073 249 A CA -0.677 51.070 52.037 -0.483 0.000 0.700 249 A CB 0.961 19.544 19.000 -0.696 0.000 1.296 249 A HN 0.823 nan 8.150 nan 0.000 0.405 250 A N 0.873 123.479 122.820 -0.357 0.000 2.276 250 A HA 0.760 5.080 4.320 -0.001 0.000 0.316 250 A C -1.092 176.330 177.584 -0.270 0.000 1.229 250 A CA -0.252 51.749 52.037 -0.061 0.000 0.851 250 A CB -0.126 18.925 19.000 0.085 0.000 1.165 250 A HN 0.656 nan 8.150 nan 0.000 0.513 251 F N 0.449 120.394 119.950 -0.008 0.000 2.450 251 F HA 0.511 5.038 4.527 -0.001 0.000 0.332 251 F C 0.528 176.323 175.800 -0.008 0.000 1.093 251 F CA -0.510 57.475 58.000 -0.024 0.000 1.003 251 F CB 2.069 41.043 39.000 -0.044 0.000 1.151 251 F HN 0.595 nan 8.300 nan 0.000 0.474 252 Q N 2.157 122.053 119.800 0.159 0.000 2.322 252 Q HA 0.538 4.878 4.340 -0.001 0.000 0.256 252 Q C -1.519 174.551 176.000 0.116 0.000 0.960 252 Q CA -0.178 55.690 55.803 0.108 0.000 0.934 252 Q CB 1.048 29.825 28.738 0.064 0.000 1.200 252 Q HN 0.522 nan 8.270 nan 0.000 0.435 253 V N 5.524 125.503 119.914 0.108 0.000 2.305 253 V HA 0.658 4.777 4.120 -0.001 0.000 0.275 253 V C 0.867 177.018 176.094 0.094 0.000 1.020 253 V CA 0.151 62.515 62.300 0.106 0.000 0.811 253 V CB 0.227 32.127 31.823 0.130 0.000 1.031 253 V HN 1.044 nan 8.190 nan 0.000 0.439 254 G N 4.863 113.706 108.800 0.072 0.000 2.591 254 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.298 254 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.298 254 G C 0.528 175.462 174.900 0.057 0.000 1.195 254 G CA 0.789 45.924 45.100 0.059 0.000 0.989 254 G HN 0.755 nan 8.290 nan 0.000 0.551 255 D N 2.369 122.803 120.400 0.056 0.000 2.325 255 D HA 0.272 4.912 4.640 -0.001 0.000 0.225 255 D C 0.904 177.239 176.300 0.059 0.000 1.096 255 D CA 1.068 55.099 54.000 0.051 0.000 0.844 255 D CB -0.182 40.644 40.800 0.043 0.000 0.925 255 D HN 0.731 nan 8.370 nan 0.000 0.513 256 E N -1.356 118.887 120.200 0.072 0.000 2.369 256 E HA 0.686 5.036 4.350 -0.001 0.000 0.270 256 E C -1.387 175.260 176.600 0.079 0.000 0.909 256 E CA -1.456 54.990 56.400 0.075 0.000 0.775 256 E CB 1.642 31.394 29.700 0.087 0.000 1.270 256 E HN -0.070 nan 8.360 nan 0.000 0.445 257 A N 2.678 125.544 122.820 0.078 0.000 2.303 257 A HA 0.583 4.903 4.320 -0.001 0.000 0.320 257 A C -0.793 176.846 177.584 0.093 0.000 1.192 257 A CA -0.775 51.317 52.037 0.091 0.000 0.821 257 A CB 0.405 19.457 19.000 0.086 0.000 1.188 257 A HN 0.549 nan 8.150 nan 0.000 0.492 258 L N 3.007 124.297 121.223 0.112 0.000 2.341 258 L HA 0.520 4.860 4.340 -0.001 0.000 0.278 258 L C -1.087 175.898 176.870 0.192 0.000 1.005 258 L CA -0.677 54.203 54.840 0.067 0.000 0.818 258 L CB 1.766 43.760 42.059 -0.109 0.000 1.259 258 L HN 0.563 nan 8.230 nan 0.000 0.418 259 I N 4.862 125.535 120.570 0.171 0.000 2.377 259 I HA 0.567 4.737 4.170 -0.001 0.000 0.293 259 I C -0.079 176.202 176.117 0.274 0.000 0.987 259 I CA -0.108 61.358 61.300 0.277 0.000 1.185 259 I CB 1.480 39.643 38.000 0.272 0.000 1.341 259 I HN 0.439 nan 8.210 nan 0.000 0.455 260 L N 1.677 123.140 121.223 0.401 0.000 2.933 260 L HA 0.644 4.984 4.340 -0.001 0.000 0.271 260 L C -0.563 176.547 176.870 0.400 0.000 1.071 260 L CA -1.108 53.962 54.840 0.384 0.000 0.938 260 L CB 1.301 43.455 42.059 0.157 0.000 1.534 260 L HN 0.322 nan 8.230 nan 0.000 0.396 261 E N 1.230 121.520 120.200 0.150 0.000 2.414 261 E HA -0.047 4.302 4.350 -0.001 0.000 0.263 261 E C 0.486 177.045 176.600 -0.068 0.000 1.000 261 E CA 0.768 56.982 56.400 -0.309 0.000 0.914 261 E CB 1.639 31.107 29.700 -0.387 0.000 0.948 261 E HN 0.787 nan 8.360 nan 0.000 0.444 262 E N 3.796 123.948 120.200 -0.081 0.000 2.118 262 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 262 E C 1.602 178.242 176.600 0.067 0.000 0.992 262 E CA 1.765 58.212 56.400 0.080 0.000 0.804 262 E CB -0.530 29.147 29.700 -0.039 0.000 0.741 262 E HN 0.598 nan 8.360 nan 0.000 0.458 263 G N 0.932 109.690 108.800 -0.071 0.000 2.394 263 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.215 263 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.215 263 G C 1.640 176.475 174.900 -0.110 0.000 1.165 263 G CA 0.768 45.815 45.100 -0.090 0.000 0.784 263 G HN 0.241 nan 8.290 nan 0.000 0.535 264 L N 0.889 122.031 121.223 -0.134 0.000 2.131 264 L HA 0.026 4.366 4.340 -0.001 0.000 0.210 264 L C 3.102 179.853 176.870 -0.199 0.000 1.092 264 L CA 0.912 55.663 54.840 -0.148 0.000 0.759 264 L CB -0.488 41.498 42.059 -0.123 0.000 0.903 264 L HN 0.326 nan 8.230 nan 0.000 0.435 265 G N -0.290 108.381 108.800 -0.215 0.000 2.402 265 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 265 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 265 G C 1.735 176.243 174.900 -0.653 0.000 1.162 265 G CA 0.231 44.971 45.100 -0.601 0.000 0.777 265 G HN 0.248 nan 8.290 nan 0.000 0.539 266 R N 0.477 120.817 120.500 -0.266 0.000 2.096 266 R HA -0.031 4.309 4.340 -0.001 0.000 0.235 266 R C 2.608 178.810 176.300 -0.163 0.000 1.127 266 R CA 1.368 57.386 56.100 -0.136 0.000 0.968 266 R CB -0.219 30.086 30.300 0.008 0.000 0.861 266 R HN 0.325 nan 8.270 nan 0.000 0.440 267 K N 0.424 120.726 120.400 -0.164 0.000 2.057 267 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 267 K C 2.047 178.545 176.600 -0.171 0.000 1.050 267 K CA 0.984 57.185 56.287 -0.144 0.000 0.935 267 K CB -0.193 32.227 32.500 -0.135 0.000 0.715 267 K HN 0.020 nan 8.250 nan 0.000 0.439 268 L N 0.814 121.896 121.223 -0.234 0.000 2.044 268 L HA -0.046 4.293 4.340 -0.001 0.000 0.205 268 L C 1.707 178.445 176.870 -0.220 0.000 1.075 268 L CA 1.574 56.261 54.840 -0.255 0.000 0.747 268 L CB -0.024 41.824 42.059 -0.352 0.000 0.903 268 L HN 0.097 nan 8.230 nan 0.000 0.435 269 L N -0.791 120.258 121.223 -0.290 0.000 2.416 269 L HA 0.403 4.742 4.340 -0.001 0.000 0.216 269 L C 0.698 177.484 176.870 -0.140 0.000 1.098 269 L CA 0.245 54.950 54.840 -0.225 0.000 0.840 269 L CB -0.484 41.336 42.059 -0.398 0.000 0.981 269 L HN 0.411 nan 8.230 nan 0.000 0.462 270 G N 0.571 109.286 108.800 -0.140 0.000 2.885 270 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.685 270 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.685 270 G C -0.002 174.877 174.900 -0.036 0.000 1.216 270 G CA -0.357 44.700 45.100 -0.072 0.000 0.790 270 G HN 0.039 nan 8.290 nan 0.000 0.631 271 E N 0.656 120.844 120.200 -0.020 0.000 2.209 271 E HA -0.017 4.333 4.350 -0.001 0.000 0.196 271 E C 2.439 179.057 176.600 0.029 0.000 0.993 271 E CA 2.641 59.046 56.400 0.008 0.000 0.819 271 E CB -0.407 29.289 29.700 -0.006 0.000 0.745 271 E HN 1.021 nan 8.360 nan 0.000 0.477 272 G N -0.839 107.973 108.800 0.020 0.000 2.985 272 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.209 272 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.209 272 G C 0.302 175.230 174.900 0.047 0.000 1.165 272 G CA 0.166 45.281 45.100 0.026 0.000 0.776 272 G HN 0.132 nan 8.290 nan 0.000 0.541 273 T N 3.161 117.760 114.554 0.075 0.000 2.853 273 T HA 0.307 4.657 4.350 -0.001 0.000 0.298 273 T C -2.211 172.580 174.700 0.151 0.000 0.978 273 T CA -0.604 61.568 62.100 0.119 0.000 1.152 273 T CB 1.415 70.373 68.868 0.150 0.000 0.914 273 T HN -0.024 nan 8.240 nan 0.000 0.539 274 P HA 0.171 nan 4.420 nan 0.000 0.265 274 P C -0.867 176.437 177.300 0.007 0.000 1.193 274 P CA -0.268 62.857 63.100 0.043 0.000 0.765 274 P CB 0.432 32.150 31.700 0.030 0.000 0.823 275 V N 4.787 124.640 119.914 -0.101 0.000 2.398 275 V HA 0.169 4.289 4.120 -0.001 0.000 0.286 275 V C 1.353 177.326 176.094 -0.202 0.000 1.026 275 V CA -0.146 61.982 62.300 -0.288 0.000 0.868 275 V CB 1.283 32.882 31.823 -0.372 0.000 0.982 275 V HN 0.518 nan 8.190 nan 0.000 0.443 276 L N 3.243 124.342 121.223 -0.207 0.000 2.253 276 L HA 0.308 4.648 4.340 -0.001 0.000 0.205 276 L C 0.801 177.592 176.870 -0.132 0.000 1.078 276 L CA 0.926 55.696 54.840 -0.117 0.000 0.805 276 L CB 0.037 42.064 42.059 -0.054 0.000 0.963 276 L HN 0.554 nan 8.230 nan 0.000 0.459 277 K N -0.768 119.496 120.400 -0.227 0.000 2.579 277 K HA 0.448 4.768 4.320 -0.001 0.000 0.284 277 K C -1.096 175.145 176.600 -0.599 0.000 0.990 277 K CA -0.507 55.620 56.287 -0.268 0.000 0.880 277 K CB 2.495 34.951 32.500 -0.074 0.000 1.488 277 K HN -0.083 nan 8.250 nan 0.000 0.425 278 T N -1.385 112.778 114.554 -0.652 0.000 2.903 278 T HA 0.859 5.208 4.350 -0.001 0.000 0.299 278 T C -1.128 173.120 174.700 -0.754 0.000 1.093 278 T CA -0.811 60.784 62.100 -0.840 0.000 1.002 278 T CB 0.904 69.536 68.868 -0.395 0.000 1.127 278 T HN 0.462 nan 8.240 nan 0.000 0.488 279 F N -1.747 118.241 119.950 0.063 0.000 2.746 279 F HA 0.691 5.218 4.527 -0.000 0.000 0.311 279 F C -3.213 172.681 175.800 0.158 0.000 1.135 279 F CA -2.499 55.552 58.000 0.086 0.000 0.954 279 F CB -0.001 39.041 39.000 0.070 0.000 1.276 279 F HN 0.495 nan 8.300 nan 0.000 0.440 280 P HA 0.174 nan 4.420 nan 0.000 0.271 280 P C 0.626 178.152 177.300 0.377 0.000 1.218 280 P CA 0.309 63.611 63.100 0.337 0.000 0.780 280 P CB 1.346 33.171 31.700 0.209 0.000 0.901 281 G N 2.639 111.708 108.800 0.448 0.000 2.475 281 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.220 281 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.220 281 G C 1.494 176.428 174.900 0.056 0.000 1.125 281 G CA 0.679 45.906 45.100 0.211 0.000 0.755 281 G HN 0.591 nan 8.290 nan 0.000 0.565 282 K N 0.657 121.114 120.400 0.094 0.000 2.113 282 K HA -0.062 4.257 4.320 -0.001 0.000 0.208 282 K C 2.657 179.273 176.600 0.026 0.000 1.047 282 K CA 1.342 57.660 56.287 0.052 0.000 0.928 282 K CB -0.308 32.230 32.500 0.063 0.000 0.716 282 K HN 0.245 nan 8.250 nan 0.000 0.446 283 A N 0.827 123.666 122.820 0.032 0.000 2.067 283 A HA -0.037 4.283 4.320 -0.001 0.000 0.219 283 A C 1.876 179.398 177.584 -0.104 0.000 1.158 283 A CA 0.871 52.898 52.037 -0.016 0.000 0.661 283 A CB -0.295 18.717 19.000 0.019 0.000 0.801 283 A HN 0.324 nan 8.150 nan 0.000 0.452 284 L N -0.407 120.732 121.223 -0.139 0.000 2.492 284 L HA 0.053 4.392 4.340 -0.001 0.000 0.223 284 L C 1.085 177.911 176.870 -0.073 0.000 1.132 284 L CA -0.104 54.627 54.840 -0.183 0.000 0.850 284 L CB -0.365 41.537 42.059 -0.261 0.000 0.966 284 L HN 0.474 nan 8.230 nan 0.000 0.454 285 E N 0.799 120.985 120.200 -0.024 0.000 2.529 285 E HA 0.039 4.389 4.350 -0.001 0.000 0.259 285 E C 1.189 177.814 176.600 0.042 0.000 0.966 285 E CA 0.825 57.253 56.400 0.047 0.000 0.937 285 E CB 0.353 30.105 29.700 0.086 0.000 0.923 285 E HN 0.322 nan 8.360 nan 0.000 0.468 286 G N 3.374 112.239 108.800 0.109 0.000 2.205 286 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.261 286 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.261 286 G C 0.083 174.983 174.900 0.001 0.000 0.980 286 G CA 0.199 45.261 45.100 -0.064 0.000 0.632 286 G HN 0.529 nan 8.290 nan 0.000 0.533 287 L N 3.652 124.919 121.223 0.072 0.000 2.534 287 L HA 0.407 4.747 4.340 -0.001 0.000 0.271 287 L C -1.217 175.760 176.870 0.179 0.000 1.178 287 L CA -1.522 53.362 54.840 0.072 0.000 0.907 287 L CB 0.180 42.258 42.059 0.032 0.000 1.164 287 L HN 0.117 nan 8.230 nan 0.000 0.482 288 P HA 0.257 nan 4.420 nan 0.000 0.282 288 P C -1.771 175.611 177.300 0.135 0.000 1.249 288 P CA -0.160 63.004 63.100 0.107 0.000 0.806 288 P CB 1.090 32.813 31.700 0.038 0.000 0.984 289 Y N -1.985 118.363 120.300 0.080 0.000 2.644 289 Y HA 0.657 5.206 4.550 -0.001 0.000 0.338 289 Y C -0.761 175.081 175.900 -0.097 0.000 1.119 289 Y CA -1.269 56.837 58.100 0.011 0.000 1.060 289 Y CB 0.280 38.769 38.460 0.047 0.000 1.294 289 Y HN 0.110 nan 8.280 nan 0.000 0.472 290 T N 4.979 119.583 114.554 0.083 0.000 2.733 290 T HA 0.392 4.742 4.350 -0.001 0.000 0.294 290 T C -2.664 171.922 174.700 -0.189 0.000 0.956 290 T CA -1.251 60.776 62.100 -0.122 0.000 0.987 290 T CB 0.849 69.672 68.868 -0.075 0.000 0.920 290 T HN 0.441 nan 8.240 nan 0.000 0.470 291 P HA 0.276 nan 4.420 nan 0.000 0.276 291 P C -2.043 174.959 177.300 -0.496 0.000 1.252 291 P CA -1.708 61.005 63.100 -0.646 0.000 0.802 291 P CB 1.017 32.156 31.700 -0.935 0.000 1.035 292 P HA -0.045 nan 4.420 nan 0.000 0.222 292 P C -0.243 176.521 177.300 -0.894 0.000 1.153 292 P CA 1.445 64.153 63.100 -0.653 0.000 0.798 292 P CB 0.064 31.338 31.700 -0.711 0.000 0.796 293 Y N 0.323 120.587 120.300 -0.060 0.000 2.584 293 Y HA 0.409 4.959 4.550 -0.001 0.000 0.358 293 Y C -2.354 173.513 175.900 -0.054 0.000 1.028 293 Y CA -2.950 55.143 58.100 -0.011 0.000 1.148 293 Y CB 0.445 38.975 38.460 0.116 0.000 1.126 293 Y HN -0.059 nan 8.280 nan 0.000 0.658 294 P HA -0.020 nan 4.420 nan 0.000 0.264 294 P C -0.346 177.017 177.300 0.105 0.000 1.183 294 P CA 0.381 63.410 63.100 -0.119 0.000 0.763 294 P CB 0.780 32.384 31.700 -0.159 0.000 0.807 295 Q N 1.244 121.203 119.800 0.265 0.000 2.416 295 Q HA 0.580 4.920 4.340 -0.001 0.000 0.279 295 Q C -0.276 175.832 176.000 0.181 0.000 1.101 295 Q CA -1.046 54.880 55.803 0.205 0.000 0.830 295 Q CB 1.810 30.673 28.738 0.208 0.000 1.402 295 Q HN 0.410 nan 8.270 nan 0.000 0.445 296 A N 2.246 125.127 122.820 0.101 0.000 3.026 296 A HA 0.329 4.648 4.320 -0.001 0.000 0.272 296 A C -0.058 177.550 177.584 0.040 0.000 1.782 296 A CA -0.050 52.028 52.037 0.068 0.000 1.451 296 A CB -1.026 18.000 19.000 0.043 0.000 1.081 296 A HN 0.480 nan 8.150 nan 0.000 0.611 297 L N 0.537 121.778 121.223 0.029 0.000 2.334 297 L HA 0.240 4.580 4.340 -0.001 0.000 0.277 297 L C 1.621 178.468 176.870 -0.039 0.000 1.075 297 L CA -0.370 54.434 54.840 -0.060 0.000 0.804 297 L CB 1.247 43.159 42.059 -0.246 0.000 1.174 297 L HN 0.795 nan 8.230 nan 0.000 0.438 298 E N 2.239 122.417 120.200 -0.036 0.000 2.107 298 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 298 E C 0.341 176.938 176.600 -0.004 0.000 0.982 298 E CA 1.040 57.432 56.400 -0.012 0.000 0.809 298 E CB 0.520 30.216 29.700 -0.007 0.000 0.756 298 E HN 0.495 nan 8.360 nan 0.000 0.459 299 K N -1.240 119.149 120.400 -0.019 0.000 2.502 299 K HA 0.516 4.836 4.320 -0.001 0.000 0.257 299 K C -0.942 175.621 176.600 -0.062 0.000 0.938 299 K CA -0.047 56.268 56.287 0.046 0.000 0.819 299 K CB 2.136 34.705 32.500 0.113 0.000 1.333 299 K HN 0.200 nan 8.250 nan 0.000 0.434 300 G N 0.959 109.756 108.800 -0.004 0.000 2.362 300 G HA2 0.135 4.095 3.960 -0.001 0.000 0.288 300 G HA3 0.135 4.095 3.960 -0.001 0.000 0.288 300 G C -1.608 173.063 174.900 -0.383 0.000 1.305 300 G CA -0.409 44.430 45.100 -0.435 0.000 0.910 300 G HN 0.631 nan 8.290 nan 0.000 0.518 301 Y N -2.111 117.916 120.300 -0.455 0.000 3.234 301 Y HA -0.034 4.516 4.550 -0.001 0.000 0.207 301 Y C 0.405 175.808 175.900 -0.828 0.000 1.316 301 Y CA 1.277 58.872 58.100 -0.841 0.000 1.309 301 Y CB -2.671 35.373 38.460 -0.694 0.000 1.408 301 Y HN 1.544 nan 8.280 nan 0.000 0.544 302 F N -4.035 115.766 119.950 -0.248 0.000 2.664 302 F HA 0.843 5.369 4.527 -0.001 0.000 0.317 302 F C -0.624 175.266 175.800 0.150 0.000 1.108 302 F CA -2.262 55.721 58.000 -0.029 0.000 0.957 302 F CB 0.605 39.566 39.000 -0.065 0.000 1.365 302 F HN -0.307 nan 8.300 nan 0.000 0.475 303 V N 3.141 123.284 119.914 0.382 0.000 2.508 303 V HA 0.474 4.594 4.120 -0.001 0.000 0.281 303 V C 0.217 176.353 176.094 0.069 0.000 1.041 303 V CA -0.250 62.150 62.300 0.167 0.000 1.016 303 V CB 0.638 32.513 31.823 0.088 0.000 0.984 303 V HN 0.816 nan 8.190 nan 0.000 0.478 304 V N 4.164 123.985 119.914 -0.155 0.000 2.994 304 V HA 0.693 4.813 4.120 -0.001 0.000 0.318 304 V C -0.453 175.568 176.094 -0.122 0.000 1.085 304 V CA -1.079 60.998 62.300 -0.372 0.000 0.998 304 V CB 1.961 33.296 31.823 -0.813 0.000 1.063 304 V HN 0.594 nan 8.190 nan 0.000 0.447 305 L N 2.307 123.557 121.223 0.044 0.000 2.309 305 L HA 0.916 5.256 4.340 -0.001 0.000 0.282 305 L C 0.079 176.965 176.870 0.027 0.000 1.036 305 L CA -0.518 54.341 54.840 0.032 0.000 0.806 305 L CB 1.597 43.700 42.059 0.075 0.000 1.220 305 L HN 1.040 nan 8.230 nan 0.000 0.429 306 A N 1.445 124.196 122.820 -0.115 0.000 2.465 306 A HA 0.368 4.687 4.320 -0.001 0.000 0.292 306 A C -0.306 177.091 177.584 -0.312 0.000 1.041 306 A CA -0.598 51.373 52.037 -0.110 0.000 0.718 306 A CB 1.120 20.093 19.000 -0.046 0.000 1.266 306 A HN 0.745 nan 8.150 nan 0.000 0.403 307 D N 1.001 121.270 120.400 -0.218 0.000 2.317 307 D HA -0.091 4.548 4.640 -0.001 0.000 0.211 307 D C 1.248 177.563 176.300 0.026 0.000 0.966 307 D CA 1.804 55.631 54.000 -0.289 0.000 0.876 307 D CB 0.020 40.759 40.800 -0.103 0.000 0.927 307 D HN 0.820 nan 8.370 nan 0.000 0.519 308 Y N 0.157 120.482 120.300 0.040 0.000 2.583 308 Y HA 0.155 4.704 4.550 -0.001 0.000 0.293 308 Y C 0.666 176.660 175.900 0.157 0.000 1.157 308 Y CA -0.250 57.909 58.100 0.098 0.000 1.315 308 Y CB -0.435 38.061 38.460 0.061 0.000 1.021 308 Y HN -0.350 nan 8.280 nan 0.000 0.536 309 V N 2.501 122.181 119.914 -0.391 0.000 2.485 309 V HA 0.001 4.121 4.120 -0.001 0.000 0.287 309 V C 0.642 176.892 176.094 0.260 0.000 1.022 309 V CA 0.119 62.321 62.300 -0.164 0.000 1.067 309 V CB 0.494 32.238 31.823 -0.132 0.000 0.967 309 V HN 0.504 nan 8.190 nan 0.000 0.479 310 S N 3.978 119.823 115.700 0.241 0.000 2.586 310 S HA 0.241 4.711 4.470 -0.001 0.000 0.274 310 S C 0.748 175.438 174.600 0.150 0.000 1.281 310 S CA -0.520 57.818 58.200 0.230 0.000 1.035 310 S CB 1.148 64.428 63.200 0.134 0.000 0.962 310 S HN 0.875 nan 8.310 nan 0.000 0.512 311 Q N 1.570 121.269 119.800 -0.168 0.000 2.204 311 Q HA 0.353 4.693 4.340 -0.001 0.000 0.209 311 Q C 0.372 176.204 176.000 -0.280 0.000 0.861 311 Q CA 0.020 55.534 55.803 -0.482 0.000 0.971 311 Q CB 0.215 28.196 28.738 -1.263 0.000 1.095 311 Q HN 0.606 nan 8.270 nan 0.000 0.486 312 E N 0.833 120.943 120.200 -0.151 0.000 2.389 312 E HA 0.092 4.441 4.350 -0.001 0.000 0.199 312 E C -0.570 175.956 176.600 -0.124 0.000 0.978 312 E CA 0.436 56.760 56.400 -0.126 0.000 0.912 312 E CB 0.670 30.322 29.700 -0.081 0.000 0.907 312 E HN 0.363 nan 8.360 nan 0.000 0.494 313 D N -0.635 119.709 120.400 -0.095 0.000 2.342 313 D HA 0.411 5.051 4.640 -0.001 0.000 0.243 313 D C 0.868 177.064 176.300 -0.173 0.000 1.019 313 D CA 0.246 54.151 54.000 -0.158 0.000 0.864 313 D CB 1.685 42.473 40.800 -0.021 0.000 1.315 313 D HN 0.170 nan 8.370 nan 0.000 0.468 314 G N 1.973 110.460 108.800 -0.522 0.000 2.629 314 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.313 314 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.313 314 G C 0.909 175.802 174.900 -0.011 0.000 1.217 314 G CA 1.507 46.377 45.100 -0.383 0.000 0.994 314 G HN 0.709 nan 8.290 nan 0.000 0.549 315 T N -2.479 112.162 114.554 0.145 0.000 3.003 315 T HA 0.508 4.858 4.350 -0.001 0.000 0.261 315 T C 2.322 177.120 174.700 0.163 0.000 1.003 315 T CA 1.534 63.719 62.100 0.142 0.000 0.917 315 T CB 0.762 69.741 68.868 0.185 0.000 1.084 315 T HN 2.766 nan 8.240 nan 0.000 0.522 316 G N 1.583 110.493 108.800 0.183 0.000 2.175 316 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.244 316 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.244 316 G C -0.073 175.069 174.900 0.403 0.000 0.982 316 G CA 0.097 45.377 45.100 0.299 0.000 0.641 316 G HN 0.662 nan 8.290 nan 0.000 0.527 317 I N 0.981 121.695 120.570 0.241 0.000 2.447 317 I HA 0.497 4.667 4.170 -0.001 0.000 0.287 317 I C -0.253 175.887 176.117 0.038 0.000 1.023 317 I CA -1.199 60.166 61.300 0.107 0.000 1.083 317 I CB 2.240 40.261 38.000 0.035 0.000 1.245 317 I HN -0.116 nan 8.210 nan 0.000 0.434 318 V N 4.741 124.663 119.914 0.014 0.000 2.384 318 V HA 0.204 4.324 4.120 -0.001 0.000 0.287 318 V C -0.092 176.022 176.094 0.033 0.000 1.020 318 V CA -0.780 61.535 62.300 0.024 0.000 0.850 318 V CB 1.151 33.003 31.823 0.049 0.000 0.987 318 V HN 0.773 nan 8.190 nan 0.000 0.436 319 H N 4.560 123.591 119.070 -0.064 0.000 2.929 319 H HA 0.332 4.887 4.556 -0.001 0.000 0.317 319 H C -0.254 175.126 175.328 0.088 0.000 1.031 319 H CA 0.334 56.406 56.048 0.040 0.000 1.466 319 H CB 0.565 30.332 29.762 0.008 0.000 1.482 319 H HN 0.671 nan 8.280 nan 0.000 0.561 320 Q N 3.346 123.115 119.800 -0.051 0.000 2.312 320 Q HA 0.633 4.972 4.340 -0.001 0.000 0.263 320 Q C -1.137 174.806 176.000 -0.094 0.000 0.995 320 Q CA -1.024 54.697 55.803 -0.137 0.000 0.853 320 Q CB 2.275 31.008 28.738 -0.008 0.000 1.300 320 Q HN 0.843 nan 8.270 nan 0.000 0.448 321 A N 3.546 126.297 122.820 -0.116 0.000 2.522 321 A HA 0.403 4.723 4.320 -0.001 0.000 0.285 321 A C -2.006 175.588 177.584 0.018 0.000 1.198 321 A CA -1.287 50.784 52.037 0.058 0.000 0.742 321 A CB 0.807 19.962 19.000 0.259 0.000 1.176 321 A HN 0.445 nan 8.150 nan 0.000 0.444 322 P HA -0.205 nan 4.420 nan 0.000 0.218 322 P C 1.260 178.477 177.300 -0.137 0.000 1.146 322 P CA 1.838 64.896 63.100 -0.071 0.000 0.813 322 P CB 0.247 31.910 31.700 -0.062 0.000 0.778 323 A N -2.038 120.638 122.820 -0.240 0.000 2.206 323 A HA 0.045 4.365 4.320 -0.001 0.000 0.211 323 A C 1.351 178.517 177.584 -0.696 0.000 1.158 323 A CA 0.686 52.435 52.037 -0.480 0.000 0.761 323 A CB -1.045 17.569 19.000 -0.644 0.000 0.801 323 A HN 0.127 nan 8.150 nan 0.000 0.473 324 F N -1.514 118.394 119.950 -0.070 0.000 2.784 324 F HA 0.371 4.898 4.527 -0.001 0.000 0.323 324 F C 1.136 176.867 175.800 -0.114 0.000 1.085 324 F CA -0.029 57.913 58.000 -0.097 0.000 1.196 324 F CB 0.513 39.415 39.000 -0.163 0.000 1.053 324 F HN 0.165 nan 8.300 nan 0.000 0.578 325 G N -0.546 108.270 108.800 0.026 0.000 2.638 325 G HA2 0.539 4.498 3.960 -0.001 0.000 0.302 325 G HA3 0.539 4.498 3.960 -0.001 0.000 0.302 325 G C 0.390 175.241 174.900 -0.083 0.000 1.365 325 G CA -0.066 45.009 45.100 -0.042 0.000 0.987 325 G HN 0.090 nan 8.290 nan 0.000 0.495 326 A N 0.962 123.725 122.820 -0.095 0.000 1.930 326 A HA 0.021 4.341 4.320 -0.001 0.000 0.217 326 A C 2.000 179.500 177.584 -0.139 0.000 1.175 326 A CA 1.669 53.647 52.037 -0.098 0.000 0.627 326 A CB -0.225 18.726 19.000 -0.083 0.000 0.815 326 A HN 0.584 nan 8.150 nan 0.000 0.443 327 E N 0.483 120.538 120.200 -0.240 0.000 2.110 327 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 327 E C 1.493 177.956 176.600 -0.228 0.000 0.988 327 E CA 1.528 57.702 56.400 -0.377 0.000 0.804 327 E CB -0.430 28.693 29.700 -0.962 0.000 0.745 327 E HN 0.642 nan 8.360 nan 0.000 0.458 328 D N 0.878 121.177 120.400 -0.169 0.000 2.117 328 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 328 D C 1.957 178.232 176.300 -0.042 0.000 0.987 328 D CA 0.480 54.444 54.000 -0.060 0.000 0.829 328 D CB -0.319 40.445 40.800 -0.060 0.000 0.961 328 D HN 0.056 nan 8.370 nan 0.000 0.460 329 L N 1.153 122.340 121.223 -0.060 0.000 2.046 329 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 329 L C 1.731 178.587 176.870 -0.023 0.000 1.077 329 L CA 1.796 56.608 54.840 -0.046 0.000 0.747 329 L CB -0.518 41.506 42.059 -0.058 0.000 0.896 329 L HN 0.019 nan 8.230 nan 0.000 0.432 330 E N -1.185 118.998 120.200 -0.028 0.000 2.106 330 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 330 E C 1.951 178.578 176.600 0.044 0.000 0.984 330 E CA 1.651 58.050 56.400 -0.003 0.000 0.806 330 E CB -0.219 29.470 29.700 -0.018 0.000 0.750 330 E HN 0.536 nan 8.360 nan 0.000 0.458 331 T N 1.041 115.637 114.554 0.070 0.000 2.788 331 T HA -0.123 4.226 4.350 -0.001 0.000 0.268 331 T C 1.984 176.792 174.700 0.179 0.000 1.044 331 T CA 1.150 63.347 62.100 0.162 0.000 1.139 331 T CB -0.150 68.818 68.868 0.166 0.000 0.867 331 T HN 0.237 nan 8.240 nan 0.000 0.454 332 A N 2.002 124.869 122.820 0.079 0.000 1.902 332 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 332 A C 2.405 180.036 177.584 0.079 0.000 1.181 332 A CA 1.110 53.181 52.037 0.058 0.000 0.623 332 A CB -0.350 18.648 19.000 -0.003 0.000 0.818 332 A HN 0.215 nan 8.150 nan 0.000 0.443 333 R N -0.406 120.124 120.500 0.049 0.000 2.081 333 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 333 R C 2.137 178.457 176.300 0.032 0.000 1.131 333 R CA 1.410 57.528 56.100 0.029 0.000 0.960 333 R CB -1.338 28.967 30.300 0.008 0.000 0.856 333 R HN 0.426 nan 8.270 nan 0.000 0.436 334 V N 0.162 120.102 119.914 0.044 0.000 2.287 334 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 334 V C 1.697 177.724 176.094 -0.112 0.000 1.053 334 V CA 1.697 63.975 62.300 -0.038 0.000 1.027 334 V CB -0.535 31.264 31.823 -0.039 0.000 0.646 334 V HN 0.245 nan 8.190 nan 0.000 0.447 335 Y N 0.176 120.498 120.300 0.037 0.000 2.490 335 Y HA 0.379 4.929 4.550 -0.001 0.000 0.281 335 Y C 1.827 177.769 175.900 0.071 0.000 1.174 335 Y CA 0.482 58.629 58.100 0.078 0.000 1.295 335 Y CB -0.134 38.393 38.460 0.111 0.000 1.062 335 Y HN 0.356 nan 8.280 nan 0.000 0.522 336 G N 0.900 109.779 108.800 0.132 0.000 2.198 336 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.260 336 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.260 336 G C -0.036 174.911 174.900 0.079 0.000 1.025 336 G CA 0.085 45.234 45.100 0.083 0.000 0.769 336 G HN 0.276 nan 8.290 nan 0.000 0.507 337 L N -0.232 121.034 121.223 0.071 0.000 2.399 337 L HA 0.446 4.786 4.340 -0.001 0.000 0.266 337 L C -1.516 175.336 176.870 -0.030 0.000 1.114 337 L CA -2.222 52.617 54.840 -0.003 0.000 0.804 337 L CB 0.562 42.578 42.059 -0.070 0.000 1.146 337 L HN -0.098 nan 8.230 nan 0.000 0.451 338 P HA 0.054 nan 4.420 nan 0.000 0.269 338 P C -0.691 176.576 177.300 -0.055 0.000 1.215 338 P CA -0.284 62.783 63.100 -0.055 0.000 0.780 338 P CB 0.469 32.126 31.700 -0.072 0.000 0.898 339 L N 3.254 124.450 121.223 -0.046 0.000 2.556 339 L HA 0.195 4.535 4.340 -0.001 0.000 0.245 339 L C -0.104 176.732 176.870 -0.055 0.000 1.174 339 L CA -0.288 54.520 54.840 -0.055 0.000 1.117 339 L CB -0.555 41.473 42.059 -0.053 0.000 1.409 339 L HN 0.283 nan 8.230 nan 0.000 0.411 340 L N 2.716 123.912 121.223 -0.046 0.000 2.704 340 L HA 0.015 4.354 4.340 -0.001 0.000 0.279 340 L C 0.821 177.668 176.870 -0.039 0.000 1.147 340 L CA 0.477 55.305 54.840 -0.021 0.000 0.994 340 L CB -0.351 41.716 42.059 0.015 0.000 1.332 340 L HN 0.363 nan 8.230 nan 0.000 0.471 341 K N 3.058 123.431 120.400 -0.045 0.000 2.447 341 K HA 0.072 4.392 4.320 -0.001 0.000 0.281 341 K C 0.461 177.052 176.600 -0.014 0.000 1.031 341 K CA 0.654 56.898 56.287 -0.071 0.000 1.019 341 K CB 0.604 33.076 32.500 -0.047 0.000 0.918 341 K HN 0.788 nan 8.250 nan 0.000 0.476 342 T N 1.961 116.495 114.554 -0.034 0.000 3.026 342 T HA 0.073 4.422 4.350 -0.001 0.000 0.245 342 T C -0.087 174.730 174.700 0.196 0.000 1.004 342 T CA -0.193 61.990 62.100 0.138 0.000 1.069 342 T CB 0.547 69.617 68.868 0.336 0.000 1.005 342 T HN 0.375 nan 8.240 nan 0.000 0.472 343 V N 3.017 123.017 119.914 0.143 0.000 2.876 343 V HA 0.562 4.681 4.120 -0.001 0.000 0.312 343 V C -1.484 174.652 176.094 0.070 0.000 1.085 343 V CA -1.098 61.300 62.300 0.162 0.000 0.945 343 V CB 2.240 34.228 31.823 0.276 0.000 1.017 343 V HN 0.498 nan 8.190 nan 0.000 0.428 344 D N 3.176 123.619 120.400 0.072 0.000 2.478 344 D HA 0.261 4.901 4.640 -0.001 0.000 0.269 344 D C 0.615 176.943 176.300 0.047 0.000 1.232 344 D CA -0.292 53.737 54.000 0.048 0.000 1.059 344 D CB 0.562 41.394 40.800 0.053 0.000 1.104 344 D HN 0.458 nan 8.370 nan 0.000 0.566 345 E N -1.129 119.094 120.200 0.038 0.000 2.333 345 E HA -0.073 4.277 4.350 -0.001 0.000 0.198 345 E C 0.646 177.284 176.600 0.063 0.000 1.007 345 E CA 0.950 57.372 56.400 0.038 0.000 0.845 345 E CB -0.155 29.561 29.700 0.027 0.000 0.766 345 E HN 0.428 nan 8.360 nan 0.000 0.507 346 E N -0.929 119.323 120.200 0.087 0.000 2.444 346 E HA 0.263 4.613 4.350 -0.001 0.000 0.191 346 E C 0.909 177.656 176.600 0.245 0.000 1.041 346 E CA 0.434 56.914 56.400 0.134 0.000 0.883 346 E CB 0.481 30.245 29.700 0.107 0.000 1.024 346 E HN 0.214 nan 8.360 nan 0.000 0.470 347 G N 0.973 109.874 108.800 0.167 0.000 2.148 347 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.254 347 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.254 347 G C 0.140 175.110 174.900 0.117 0.000 0.981 347 G CA 0.288 45.458 45.100 0.117 0.000 0.670 347 G HN 0.244 nan 8.290 nan 0.000 0.528 348 K N 0.060 120.555 120.400 0.159 0.000 2.118 348 K HA 0.579 4.899 4.320 -0.001 0.000 0.267 348 K C 0.619 177.296 176.600 0.129 0.000 0.991 348 K CA -0.963 55.411 56.287 0.146 0.000 0.916 348 K CB 1.126 33.711 32.500 0.142 0.000 1.041 348 K HN -0.006 nan 8.250 nan 0.000 0.455 349 L N 3.780 125.087 121.223 0.139 0.000 2.397 349 L HA 0.110 4.449 4.340 -0.001 0.000 0.271 349 L C 0.960 177.917 176.870 0.145 0.000 1.148 349 L CA 0.518 55.461 54.840 0.171 0.000 0.825 349 L CB 0.697 42.877 42.059 0.201 0.000 1.117 349 L HN 0.695 nan 8.230 nan 0.000 0.456 350 L N 3.572 124.880 121.223 0.141 0.000 2.766 350 L HA 0.164 4.504 4.340 -0.001 0.000 0.242 350 L C 0.194 177.124 176.870 0.100 0.000 1.136 350 L CA -0.005 54.897 54.840 0.103 0.000 0.933 350 L CB 0.545 42.652 42.059 0.079 0.000 1.241 350 L HN 0.468 nan 8.230 nan 0.000 0.522 351 V N -3.735 116.258 119.914 0.131 0.000 2.715 351 V HA 0.489 4.609 4.120 -0.001 0.000 0.310 351 V C 0.039 176.182 176.094 0.083 0.000 1.054 351 V CA -1.013 61.354 62.300 0.113 0.000 0.928 351 V CB 1.779 33.689 31.823 0.146 0.000 1.007 351 V HN -0.013 nan 8.190 nan 0.000 0.437 352 E N 4.286 124.503 120.200 0.028 0.000 2.398 352 E HA 0.204 4.554 4.350 -0.001 0.000 0.263 352 E C -2.100 174.409 176.600 -0.152 0.000 1.046 352 E CA -1.404 54.956 56.400 -0.066 0.000 0.908 352 E CB 0.759 30.434 29.700 -0.041 0.000 0.963 352 E HN 0.690 nan 8.360 nan 0.000 0.431 353 P HA 0.188 nan 4.420 nan 0.000 0.248 353 P C -0.422 176.418 177.300 -0.768 0.000 1.708 353 P CA 0.117 62.867 63.100 -0.584 0.000 1.062 353 P CB -0.345 31.005 31.700 -0.585 0.000 1.562 354 F N -0.507 119.418 119.950 -0.042 0.000 2.735 354 F HA 0.297 4.823 4.527 -0.001 0.000 0.308 354 F C 0.923 176.725 175.800 0.004 0.000 1.112 354 F CA -0.737 57.243 58.000 -0.033 0.000 1.235 354 F CB 0.510 39.468 39.000 -0.070 0.000 1.027 354 F HN -0.333 nan 8.300 nan 0.000 0.528 355 K N 1.507 121.971 120.400 0.106 0.000 2.437 355 K HA 0.259 4.579 4.320 -0.001 0.000 0.277 355 K C 1.051 177.708 176.600 0.095 0.000 1.073 355 K CA 1.140 57.484 56.287 0.096 0.000 1.105 355 K CB 0.148 32.681 32.500 0.055 0.000 0.881 355 K HN 0.565 nan 8.250 nan 0.000 0.475 356 G N 2.207 111.070 108.800 0.105 0.000 2.612 356 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.200 356 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.200 356 G C -0.274 174.689 174.900 0.105 0.000 1.053 356 G CA -0.759 44.396 45.100 0.092 0.000 0.707 356 G HN 0.372 nan 8.290 nan 0.000 0.497 357 L N 1.709 123.005 121.223 0.121 0.000 2.490 357 L HA 0.478 4.817 4.340 -0.001 0.000 0.274 357 L C 0.705 177.640 176.870 0.109 0.000 1.201 357 L CA -0.527 54.376 54.840 0.106 0.000 0.869 357 L CB -0.131 41.983 42.059 0.093 0.000 1.123 357 L HN 0.331 nan 8.230 nan 0.000 0.484 358 Y N 3.464 123.739 120.300 -0.043 0.000 2.511 358 Y HA -0.015 4.535 4.550 -0.001 0.000 0.332 358 Y C 1.292 177.091 175.900 -0.168 0.000 1.177 358 Y CA -0.518 57.535 58.100 -0.079 0.000 1.422 358 Y CB 0.459 38.833 38.460 -0.143 0.000 1.271 358 Y HN 0.581 nan 8.280 nan 0.000 0.550 359 F N 3.313 122.783 119.950 -0.799 0.000 2.184 359 F HA -0.245 4.282 4.527 -0.001 0.000 0.301 359 F C 1.723 177.045 175.800 -0.798 0.000 1.076 359 F CA 1.778 59.244 58.000 -0.890 0.000 1.295 359 F CB -0.368 37.715 39.000 -1.528 0.000 1.026 359 F HN 0.478 nan 8.300 nan 0.000 0.494 360 R N 0.120 119.658 120.500 -1.603 0.000 2.115 360 R HA -0.071 4.268 4.340 -0.001 0.000 0.226 360 R C 1.927 177.995 176.300 -0.386 0.000 1.100 360 R CA 1.409 56.935 56.100 -0.957 0.000 0.980 360 R CB -0.219 29.608 30.300 -0.788 0.000 0.875 360 R HN 0.290 nan 8.270 nan 0.000 0.445 361 E N -0.039 120.012 120.200 -0.248 0.000 2.122 361 E HA 0.010 4.360 4.350 -0.001 0.000 0.190 361 E C 1.738 178.257 176.600 -0.135 0.000 0.977 361 E CA 1.133 57.462 56.400 -0.118 0.000 0.820 361 E CB -0.118 29.561 29.700 -0.035 0.000 0.770 361 E HN 0.306 nan 8.360 nan 0.000 0.462 362 A N 1.111 123.819 122.820 -0.186 0.000 1.969 362 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 362 A C 2.055 179.471 177.584 -0.279 0.000 1.169 362 A CA 1.501 53.369 52.037 -0.281 0.000 0.635 362 A CB -0.637 18.193 19.000 -0.284 0.000 0.810 362 A HN 0.253 nan 8.150 nan 0.000 0.445 363 N N -0.292 118.320 118.700 -0.147 0.000 2.120 363 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 363 N C 1.985 177.458 175.510 -0.061 0.000 1.024 363 N CA 1.380 54.412 53.050 -0.031 0.000 0.852 363 N CB -0.118 38.402 38.487 0.054 0.000 1.003 363 N HN 0.525 nan 8.380 nan 0.000 0.424 364 R N 0.412 120.867 120.500 -0.075 0.000 2.075 364 R HA 0.001 4.340 4.340 -0.001 0.000 0.232 364 R C 2.394 178.679 176.300 -0.026 0.000 1.126 364 R CA 1.277 57.353 56.100 -0.041 0.000 0.963 364 R CB -0.306 29.970 30.300 -0.039 0.000 0.858 364 R HN 0.206 nan 8.270 nan 0.000 0.435 365 A N 1.231 124.022 122.820 -0.049 0.000 1.902 365 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 365 A C 2.155 179.758 177.584 0.031 0.000 1.181 365 A CA 1.266 53.311 52.037 0.012 0.000 0.623 365 A CB -0.518 18.508 19.000 0.044 0.000 0.818 365 A HN 0.191 nan 8.150 nan 0.000 0.443 366 I N -0.497 119.999 120.570 -0.124 0.000 2.226 366 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 366 I C 2.401 178.574 176.117 0.094 0.000 1.100 366 I CA 1.132 62.413 61.300 -0.032 0.000 1.374 366 I CB -0.305 37.572 38.000 -0.205 0.000 1.057 366 I HN 0.305 nan 8.210 nan 0.000 0.413 367 L N 0.120 121.367 121.223 0.039 0.000 2.042 367 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 367 L C 2.758 179.671 176.870 0.071 0.000 1.076 367 L CA 1.470 56.341 54.840 0.051 0.000 0.749 367 L CB -0.515 41.560 42.059 0.026 0.000 0.893 367 L HN 0.187 nan 8.230 nan 0.000 0.432 368 R N -0.009 120.534 120.500 0.072 0.000 2.075 368 R HA -0.207 4.133 4.340 -0.001 0.000 0.232 368 R C 2.203 178.568 176.300 0.108 0.000 1.126 368 R CA 1.871 58.017 56.100 0.078 0.000 0.963 368 R CB -0.332 30.010 30.300 0.071 0.000 0.858 368 R HN 0.412 nan 8.270 nan 0.000 0.435 369 D N 0.218 120.716 120.400 0.164 0.000 2.097 369 D HA -0.187 4.453 4.640 -0.001 0.000 0.195 369 D C 1.896 178.296 176.300 0.166 0.000 0.989 369 D CA 1.283 55.407 54.000 0.208 0.000 0.827 369 D CB 0.070 41.097 40.800 0.379 0.000 0.966 369 D HN 0.311 nan 8.370 nan 0.000 0.456 370 L N 0.371 121.695 121.223 0.167 0.000 2.056 370 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 370 L C 3.044 179.962 176.870 0.080 0.000 1.078 370 L CA 0.771 55.676 54.840 0.108 0.000 0.749 370 L CB -0.473 41.651 42.059 0.108 0.000 0.901 370 L HN 0.023 nan 8.230 nan 0.000 0.433 371 R N 0.380 120.926 120.500 0.077 0.000 2.070 371 R HA -0.154 4.185 4.340 -0.001 0.000 0.233 371 R C 2.242 178.573 176.300 0.051 0.000 1.137 371 R CA 1.707 57.841 56.100 0.057 0.000 0.945 371 R CB -0.584 29.745 30.300 0.048 0.000 0.845 371 R HN 0.387 nan 8.270 nan 0.000 0.430 372 G N 0.152 108.986 108.800 0.056 0.000 2.448 372 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.219 372 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.219 372 G C 1.357 176.283 174.900 0.043 0.000 1.127 372 G CA 0.231 45.360 45.100 0.048 0.000 0.766 372 G HN 0.300 nan 8.290 nan 0.000 0.552 373 R N -0.274 120.254 120.500 0.047 0.000 2.317 373 R HA 0.193 4.533 4.340 -0.001 0.000 0.208 373 R C 1.659 177.978 176.300 0.033 0.000 0.914 373 R CA 0.499 56.619 56.100 0.033 0.000 1.060 373 R CB 0.252 30.566 30.300 0.023 0.000 1.015 373 R HN 0.372 nan 8.270 nan 0.000 0.498 374 G N 0.878 109.704 108.800 0.043 0.000 2.141 374 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.242 374 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.242 374 G C 0.497 175.439 174.900 0.070 0.000 0.982 374 G CA -0.108 45.024 45.100 0.053 0.000 0.662 374 G HN 0.249 nan 8.290 nan 0.000 0.527 375 L N -0.681 120.582 121.223 0.066 0.000 2.529 375 L HA 0.437 4.777 4.340 -0.001 0.000 0.223 375 L C 1.239 178.178 176.870 0.115 0.000 1.113 375 L CA 0.199 55.088 54.840 0.083 0.000 0.861 375 L CB 0.278 42.366 42.059 0.048 0.000 1.012 375 L HN 0.307 nan 8.230 nan 0.000 0.461 376 L N -0.822 120.465 121.223 0.108 0.000 2.261 376 L HA 0.139 4.478 4.340 -0.001 0.000 0.289 376 L C 0.660 177.625 176.870 0.158 0.000 1.059 376 L CA 0.252 55.167 54.840 0.124 0.000 0.816 376 L CB 0.422 42.530 42.059 0.081 0.000 1.191 376 L HN 0.045 nan 8.230 nan 0.000 0.431 377 F N 4.921 124.922 119.950 0.084 0.000 2.149 377 F HA 0.156 4.683 4.527 -0.001 0.000 0.294 377 F C 0.835 176.677 175.800 0.070 0.000 1.095 377 F CA 0.773 58.816 58.000 0.071 0.000 1.276 377 F CB 0.244 39.291 39.000 0.078 0.000 1.023 377 F HN 0.499 nan 8.300 nan 0.000 0.480 378 K N 0.262 120.703 120.400 0.069 0.000 2.622 378 K HA 0.175 4.495 4.320 -0.001 0.000 0.273 378 K C -1.630 175.105 176.600 0.225 0.000 0.957 378 K CA -0.632 55.636 56.287 -0.031 0.000 0.861 378 K CB 1.635 33.985 32.500 -0.249 0.000 1.405 378 K HN 0.015 nan 8.250 nan 0.000 0.406 379 E N 1.291 121.572 120.200 0.135 0.000 2.248 379 E HA 0.228 4.578 4.350 -0.001 0.000 0.272 379 E C -1.215 175.502 176.600 0.194 0.000 1.008 379 E CA -0.648 55.848 56.400 0.160 0.000 0.856 379 E CB 1.922 31.671 29.700 0.082 0.000 1.120 379 E HN 0.363 nan 8.360 nan 0.000 0.397 380 E N 1.618 121.950 120.200 0.219 0.000 2.279 380 E HA 0.236 4.585 4.350 -0.001 0.000 0.252 380 E C -1.224 175.467 176.600 0.151 0.000 0.894 380 E CA -0.270 56.261 56.400 0.219 0.000 0.785 380 E CB 1.438 31.349 29.700 0.352 0.000 1.237 380 E HN 0.341 nan 8.360 nan 0.000 0.418 381 S N 0.000 115.760 115.700 0.101 0.000 2.498 381 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 381 S CA 0.000 58.245 58.200 0.075 0.000 1.107 381 S CB 0.000 63.230 63.200 0.050 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517